smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)C(Cl)(Cl)Cl)c2C(N)=O)C1 657582 LBZFYILBKKMTEZ-MRVPVSSYSA-N 411.782 4.697 0 50 HJAA Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)c2ccccn2)CCCC1 1120680 VPKCSKONNBXRGY-UHFFFAOYSA-N 417.509 4.885 0 50 HJAA O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2ccc(Br)cc2)cc1 1216379 SIHMEIAINLEFSN-UHFFFAOYSA-N 409.283 4.883 0 50 HJAA COc1ccc(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c(OC)c1 2738796 VTYPWNLTRNXJNQ-UHFFFAOYSA-N 419.300 4.842 0 50 HJAA CCCOc1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 2749579 XHELNHKZBXMFHI-UHFFFAOYSA-N 424.522 4.837 0 50 HJAA FC(F)(F)c1cccc(N2CCN(C(=S)NCc3ccc(Cl)cc3)CC2)c1 2857266 DEDPLIJRXFNYFM-UHFFFAOYSA-N 413.896 4.556 0 50 HJAA COc1cc2c(cc1OC)CN(Cc1ccc(OC)c(OCc3ccccc3)c1)CC2 4987549 CRSRDVYYIHVUEX-UHFFFAOYSA-N 419.521 4.850 0 50 HJAA biogenic CCc1ccc2nc(C)cc(C(=O)N3CCC[C@@](CO)(Cc4ccc(F)cc4)C3)c2c1 11769957 OZHDOJJICUZQRA-AREMUKBSSA-N 420.528 4.702 0 50 HJAA COc1ccc(CCN(Cc2ccc3cccc(F)c3n2)CC2CCN(C)CC2)cc1 11821450 FWXONTAZANYLJN-UHFFFAOYSA-N 421.560 4.769 0 50 HJAA COc1ccc(CN2CCC3(CC2)C[C@H]3C(=O)Nc2ccc(SC)cc2)cc1C 12098880 ZNAGPSMADHFZIB-NRFANRHFSA-N 410.583 4.966 0 50 HJAA O=C(NCCCc1ccccc1)[C@@H]1CC12CCN(Cc1cc3ccccc3[nH]1)CC2 19739536 QSVJDYACDNKPKL-QHCPKHFHSA-N 401.554 4.519 0 50 HJAA COc1ccc(C(=O)COc2ccc3occ(C(=O)c4ccco4)c3c2)cc1OC 170622194 AKAGFUBXFHWCEK-UHFFFAOYSA-N 406.390 4.536 0 50 HJAA CCc1cc(=O)n2nc(N(C)[C@@H]3CCC[C@H]3c3ccc(C(F)(F)F)cc3)sc2n1 252477821 VWSRLLYAALTCNK-JKSUJKDBSA-N 422.476 4.505 0 50 HJAA O=C(Cc1cccc2c(S(=O)O)cccc12)NC(c1ccccc1)c1ccccc1 622290 DQKUHQGDWWMCIU-UHFFFAOYSA-N 415.514 4.869 0 50 HJAA CC[C@@H]1CCCCN1C(=O)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 1061186 KWOAOBFQMJZBSZ-GFCCVEGCSA-N 408.449 4.881 0 50 HJAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)c1cccc(Cl)c1 1408534 HRGRZDHMAKWNES-UHFFFAOYSA-N 422.897 4.978 0 50 HJAA CCn1c(COc2cccc(C)c2)nnc1SCC(=O)c1ccc(Cl)cc1 2880814 JZNAKDZKAWZECB-UHFFFAOYSA-N 401.919 4.814 0 50 HJAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCc1ccc(OC)cc1 6145754 CLLWGAYUJLGZOI-UHFFFAOYSA-N 412.536 4.697 0 50 HJAA Cc1cccnc1-c1cccc2c1O[C@@H](CNC(=O)c1ccc(OC(C)C)cc1)C2 11790320 OKRLFVSPLMWMRO-OAQYLSRUSA-N 402.494 4.578 0 50 HJAA CCn1ccnc1CN(C)Cc1cn(-c2ccc(F)cc2F)nc1-c1ccccc1C 12197568 DWJAUQVKIAINGG-UHFFFAOYSA-N 421.495 4.974 0 50 HJAA CN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)[C@H]1CC12CCCC2 12431895 IGYBALRRYNUTNP-OAQYLSRUSA-N 422.535 4.999 0 50 HJAA CSc1cccc(CN2CCC(CCC(=O)N3CCc4ccccc4C3)CC2)c1 12591454 XJCNCIHFYZWMRD-UHFFFAOYSA-N 408.611 4.986 0 50 HJAA CCN(Cc1ccccc1)C(=O)Cc1nc2scc(-c3ccc(C)s3)c2c(=O)[nH]1 170610677 IFRYSBYWOHZJLC-UHFFFAOYSA-N 423.563 4.613 0 50 HJAA CCO[C@H](C)c1nc(CN2[C@H](C)C[C@H](C(=O)N[C@H](C)CC)[C@H]3CCCC[C@H]32)cs1 252671076 MPPZIXAFTCORID-SCXSLKHRSA-N 421.651 4.925 0 50 HJAA CCOc1ccccc1-c1nc(-c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)cs1 253416268 MHQJFTJDZUUPBP-AWEZNQCLSA-N 414.552 4.586 0 50 HJAA Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)c1ccc([C@@H](C)N2CCCCC2)o1 952971738 FWHDFBMJWGDLNL-GOSISDBHSA-N 409.530 4.623 0 50 HJAA COc1cc(-c2onc(N(C)C)c2C(=O)N(C)CCCC2CCCC2)ccc1F 1704354009 WVAYNTHUWNDOSF-UHFFFAOYSA-N 403.498 4.598 0 50 HJAA O=C(NC(=S)Nc1c(F)cc(F)cc1Br)c1cc2ccccc2o1 678948 VCFDIVNOIQBKBY-UHFFFAOYSA-N 411.227 4.600 0 50 HJAA COc1ccccc1OCC(=O)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1 887399 QRZAYEYUWTVDGP-UHFFFAOYSA-N 422.428 4.779 0 50 HJAA CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1nnc(SCc2ccc(F)cc2)s1 1062953 FORWQXARMRTJGX-INIZCTEOSA-N 421.494 4.905 0 50 HJAA COc1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccco4)cc3n2)cc1Cl 1143905 ZXXSHFDDQMQESC-SOFGYWHQSA-N 408.845 4.636 0 50 HJAA O=C(Nc1cccc2ccccc12)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1178591 LAWVHEOJQCCJER-XMMPIXPASA-N 420.468 4.686 0 50 HJAA COc1ccc(CCNC(=O)[C@H](Sc2ccccc2)c2ccccc2)cc1OC 2739191 RYFRNFYHRZYOKK-HSZRJFAPSA-N 407.535 4.896 0 50 HJAA biogenic COC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2C)sc2c1CCC2 4614351 JTFOUTDTXDTRDB-UHFFFAOYSA-N 407.919 4.783 0 50 HJAA COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1Cl 5064311 WXYRVTFOWYRAER-UHFFFAOYSA-N 401.915 4.740 0 50 HJAA O=C(c1ccc2ccccc2n1)N1CC[C@H]2[C@H](CCC(=O)N2CCC2CCCCC2)C1 11872028 SVRBWEPUIZQGIN-QPPBQGQZSA-N 419.569 4.658 0 50 HJAA O=C(c1ccc(-n2cccn2)cc1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccn1 11932785 BAUGDGUVSQCDLL-VWLOTQADSA-N 419.488 4.537 0 50 HJAA O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@H](NC1CCCCC1)CC3 11965861 ALIFYYVQWHZZMK-HXUWFJFHSA-N 421.610 4.870 0 50 HJAA CN(Cc1ccccc1)C[C@H](O)COc1ccc(CNCc2cccc(Cl)c2)cc1 12058351 WBHSNXGNQUDTRS-DEOSSOPVSA-N 424.972 4.502 0 50 HJAA Cc1cccc(C[C@H](C)NC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)n1 12308675 ISSTZYUIGMHHLT-INIZCTEOSA-N 403.457 4.622 0 50 HJAA Cc1ccc(-c2cc(N3CCCN(C(=O)Cc4ccc(Cl)cc4)CC3)[nH]n2)cc1C 169780718 PJDULZDWQSFMQU-UHFFFAOYSA-N 422.960 4.628 0 50 HJAA Cc1cc(CSc2ncccc2C(=O)O[C@H]2CCc3c(F)cc(F)cc32)no1 170616668 YUHWARHDQYVMGP-SFHVURJKSA-N 402.422 4.793 0 50 HJAA C=CC[C@H]1CC=C[C@H](C)N1C(=O)c1cc(COc2ccc(OC)cc2Cl)on1 205851260 FBRQUDXSABDELE-GJZGRUSLSA-N 402.878 4.651 0 50 HJAA Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)NC[C@H]1CCCN1C1CCCCC1 225497698 LHACUERKTLIFIV-LJQANCHMSA-N 418.944 4.500 0 50 HJAA C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(Oc4ccccc4-c4ccccc4)cc3)C(=O)[C@H]21 239135286 KZMHYXGGGZOKJC-DPQOWFAMSA-N 409.485 5.848 0 50 HJAA O=C(CCc1ccc(-c2cccs2)o1)N1CCC([C@H](O)c2cccs2)CC1 1506400182 ITWYQAOEMKTPCX-NRFANRHFSA-N 401.553 4.974 0 50 HJAA COc1cc(Br)ccc1[C@@H]1CCCN1c1nc2ccc(F)cc2n1C 1875268844 JSYKKHPHUKMEKY-INIZCTEOSA-N 404.283 4.825 0 50 HJAA CC[C@H](NC(=O)c1cc2cc(Br)cc(C)c2[nH]1)[C@@H](O)c1ccccc1F 2325850689 FMZUOFZWRPKUSX-LPHOPBHVSA-N 419.294 4.620 0 50 HJAA CCOC(=O)Nc1ccc2c(c1)N(C(=O)CNC1CCCCC1)c1ccccc1CC2 586640 PNPWETXXVVZPMS-UHFFFAOYSA-N 421.541 4.941 0 50 HJAA O=C(Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccc2c(c1)OCCO2 887730 OMTYNRHIBRBUBC-UHFFFAOYSA-N 407.813 4.567 0 50 HJAA CC[C@@H]1CCc2c(sc(NC(=O)c3ccc(Br)o3)c2C(=O)OC)C1 997482 LSQMHYNMKXOKIB-SECBINFHSA-N 412.305 4.657 0 50 HJAA O=C(C[C@@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1ccccc1 1149822 UGGQVFFERSIVNG-MHZLTWQESA-N 407.469 4.847 0 50 HJAA Cc1ccc(Nc2nnc(-c3ccc(C)c(S(N)(=O)=O)c3)c3ccccc23)c(C)c1 2291173 UYPZHQMMGDFCEM-UHFFFAOYSA-N 418.522 4.613 0 50 HJAA COc1cc(OC)c(NC(=O)[C@H](C)Oc2ccc(Br)cc2)cc1Cl 2850459 YZUVYGPOWHNSBT-JTQLQIEISA-N 414.683 4.526 0 50 HJAA N=c1oc2ccccc2cc1-c1nc2cc(Br)cc(Br)c2[nH]1 4531427 NEWYLIVZXIKEBP-UHFFFAOYSA-N 419.076 4.981 0 50 HJAA Cc1c(C(=O)OCCOc2ccccc2)[nH]c2c1C(=O)C[C@H](c1ccc(F)cc1)C2 4911464 HCQSJPOTQVUJNS-QGZVFWFLSA-N 407.441 4.611 0 50 HJAA COc1ccccc1NC(=O)[C@H]1CC12CCN(Cc1c(F)cccc1Cl)CC2 11788516 XHKVJDQVCDDWOH-MRXNPFEDSA-N 402.897 4.729 0 50 HJAA O=C(c1ccc(OC2CCN([C@H]3CCc4ccccc4C3)CC2)cc1)N1CCCCC1 12430330 KFHBNDVSFLKLDW-DEOSSOPVSA-N 418.581 4.713 0 50 HJAA Cc1ccc2c(C)c(C(=O)N3CCC(n4nccc4NC(=O)C(C)(C)C)CC3)oc2c1 12835484 KCCJDFFBWAQWES-UHFFFAOYSA-N 422.529 4.708 0 50 HJAA O=C(NCc1cccc(Cl)c1)c1cnn2c1N[C@@H](c1ccco1)C[C@H]2C(F)(F)F 13124497 GWGQYIUQJQAYJJ-ZBFHGGJFSA-N 424.810 4.720 0 50 HJAA CCCCn1c(=O)c(C(=O)Nc2cccc(Br)c2)c(O)c2ccccc21 100658273 HGYUDGVISXDTDM-UHFFFAOYSA-N 415.287 4.522 0 50 HJAA O=C1C[C@@H](c2ccco2)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1 253401265 FMOCDLDLGLLDDV-ZDUSSCGKSA-N 408.793 4.853 0 50 HJAA biogenic COc1c(Cl)cc(Cl)cc1C(=O)Nc1sc2c(c1C(N)=O)CCCCC2 1111961 GMERIACARDCOKM-UHFFFAOYSA-N 413.326 4.684 0 50 HJAA CCSc1nnc2c(n1)O[C@H](c1cc3c(cc1Cl)OCO3)Nc1ccccc1-2 1191115 YJHJDVHECODLOG-QGZVFWFLSA-N 414.874 4.536 0 50 HJAA CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1 1196101 PSRIIEFYPRFVAL-UHFFFAOYSA-N 411.461 4.968 0 50 HJAA CCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C)cc1)C(Cl)(Cl)Cl 3122740 VNQGBLGWEHVSAQ-AWEZNQCLSA-N 410.798 4.674 0 50 HJAA CCOC(=O)C(=Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)OCC 3168323 PHXOHRINFJKANP-UHFFFAOYSA-N 424.884 4.702 0 50 HJAA COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c2cccnc12 4743504 JKZMTYLFUGIXPR-UHFFFAOYSA-N 404.491 4.639 0 50 HJAA O=C(c1ccccc1-c1ncc[nH]1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccn1 12305628 SEMBMQUDDZOPHO-XMMPIXPASA-N 419.488 4.741 0 50 HJAA CS(=O)(=O)N1CCCc2cc(C(=O)Nc3ccc4c(c3)oc3ccccc34)ccc21 12371827 MQSDAEXVNXVOFL-UHFFFAOYSA-N 420.490 4.551 0 50 HJAA COc1ccc(-c2nc(CN(C)Cc3ccc4nsnc4c3)c(C)o2)c(C)c1C 55132753 KIEYNBLINHAGQV-UHFFFAOYSA-N 408.527 4.912 0 50 HJAA Cc1ccc2nc(-c3ccc(NC(=O)C4CCN(C(=O)N(C)C)CC4)cc3)sc2c1 59248475 DDTUNSFMHCYCIS-UHFFFAOYSA-N 422.554 4.604 0 50 HJAA Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1 226827848 AFZQLWRVIQBPGG-BHDDXSALSA-N 418.880 4.700 0 50 HJAA COc1ccc(Br)cc1CN1CCN2CCC[C@@H]2[C@H]1C1CCCCC1 244778753 PVWSCJXHSRLQEG-TZIWHRDSSA-N 407.396 4.687 0 50 HJAA O=C(c1cncc(-c2ccc3c(c2)CCO3)c1)N1CCc2[nH]c3ccc(F)cc3c2C1 481407972 UCCIYLZCBHCVPP-UHFFFAOYSA-N 413.452 4.502 0 50 HJAA CCCC[C@@H](NC(=O)C1CCN(C(=O)c2ccccc2Cl)CC1)c1cccnc1 822830915 NFBRENPVPGZDCL-OAQYLSRUSA-N 413.949 4.635 0 50 HJAA CC(=O)c1ccc(NC(=O)COC(=O)c2csc(-c3ccc(Cl)s3)n2)cc1 920675864 SFOZEYHKCHRXRS-UHFFFAOYSA-N 420.899 4.523 0 50 HJAA O=C1N(Cc2ccccc2)CCC[C@]12CCCN2Cc1ccc(C(F)(F)F)cc1 2100545525 UQHSFNOMJYZBCG-QFIPXVFZSA-N 402.460 4.863 0 50 HJAA CCC[C@H]1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3C)c2C(N)=O)C1 655998 CHCIKFDINJKDCC-ZDUSSCGKSA-N 420.962 4.731 0 50 HJAA O=C(Nc1ccc(C(=O)OC2CCCCC2)cc1)c1cncc(Br)c1 945179 VEUBDKFKYZBDEX-UHFFFAOYSA-N 403.276 4.586 0 50 HJAA Cc1ccc(N2CCN(S(=O)(=O)c3cc(C(C)C)ccc3C)CC2)cc1Cl 1072197 PBIVQMIWUXXEGA-UHFFFAOYSA-N 406.979 4.591 0 50 HJAA CCOc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccc(C(C)C)cc2)cc1 1200797 ZGUNPMHRYMTGDL-NRFANRHFSA-N 409.555 4.640 0 50 HJAA 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 3881698 LXMSZDCAJNLERA-RYWIMJLKSA-N 416.583 4.852 0 50 HJAA biogenic Brc1ccc(-c2cn3c4ccccc4nc3n2CCN2CCCC2)cc1 4855355 IKWOHMXFHPIWAY-UHFFFAOYSA-N 409.331 4.814 0 50 HJAA C[C@@H](CCc1ccccc1)NC(=O)CCCCC(=O)N[C@@H](C)CCc1ccccc1 4894436 YNMNRUWMCQZSNC-VXKWHMMOSA-N 408.586 4.822 0 50 HJAA COc1cc(OC)c([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)cc1OC 6126751 HHZXBQXNQNVPLU-CPJSRVTESA-N 416.477 4.955 0 50 HJAA COc1ccc(CCn2c(S)nnc2CSCc2ccccc2C)cc1OC 6789648 WXMDGYFVBZAPKY-UHFFFAOYSA-N 415.584 4.569 0 50 HJAA CC(C)Cn1c(CNC(=O)CC2CCCC2)nnc1SCc1ccccc1F 12134209 XYSBUVNXOWZUOZ-UHFFFAOYSA-N 404.555 4.562 0 50 HJAA O=C(CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1)N1C[C@@H]2CCC[C@H]1C2 12613106 IBEZFWOEWWAICX-KNQAVFIVSA-N 401.510 4.661 0 50 HJAA CC(=O)Nc1ccc(CN2CCC(CCC(=O)Nc3ccccc3Cl)CC2)cc1 12708622 DBAMJVNWTQSKGY-UHFFFAOYSA-N 413.949 4.929 0 50 HJAA CCOc1ccc2nc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)sc2c1 230510456 QGSFJEDNYRWWMT-UHFFFAOYSA-N 402.419 4.515 0 50 HJAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@H]3C[C@H]4CC[C@H]3C4)c2C(=O)OC)C1 239231200 VCKNNLPQBAONOU-MPTYRVRUSA-N 403.588 5.451 0 50 HJAA O=C(c1ccc(F)cc1)c1cccnc1NC(=O)c1sccc1Br 253432201 WVTXURSNGRYSFB-UHFFFAOYSA-N 405.248 4.528 0 50 HJAA CC[C@@H]1C[C@H]1CNC(=O)c1cc(-c2cccc(C(F)(F)F)c2)nc2onc(C)c12 1460201585 AQOREPYFYCGIDH-OCCSQVGLSA-N 403.404 4.993 0 50 HJAA COc1ccc([C@H](Cc2ccc(F)cc2)NC(=O)c2cnc3snc(C)c3c2)cc1 1875258298 SXQBASWTTUTWTQ-NRFANRHFSA-N 421.497 4.861 0 50 HJAA OC[C@H]1c2cc(Br)ccc2CCN1c1nc(C(F)F)ccc1Cl 2325827909 UDEUOYZFTKRKLT-AWEZNQCLSA-N 403.654 4.531 0 50 HJAA O=C(O)c1cccc(-c2ccccc2CNC(=O)c2cc(Nc3ccccc3)ncn2)c1 2325852045 QVFBYTVNLQYONB-UHFFFAOYSA-N 424.460 4.515 0 50 HJAA COc1cccc(NC(=O)COc2ccccc2C(=O)Nc2c(C)cccc2C)c1 1141102 CLFIWOFBAQBQHB-UHFFFAOYSA-N 404.466 4.582 0 50 HJAA COc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)cc4)nc3c2)c1 1173291 RIINZRUWRXMGDS-UHFFFAOYSA-N 417.490 4.939 0 50 HJAA COc1ccc(-c2cc(=O)oc3cc(O[C@@H](C(=O)O)c4ccccc4)ccc23)cc1 1184842 IENVCDYNUUMBRI-HSZRJFAPSA-N 402.402 4.673 0 50 HJAA biogenic O=C(NCCCc1nc2ccccc2n1Cc1ccccc1F)c1ccc(F)cc1 2721533 ATYJULDRRITQRG-UHFFFAOYSA-N 405.448 4.725 0 50 HJAA c1ccc(-n2c(SCc3nc(-c4cccs4)no3)nnc2-c2ccco2)cc1 2877729 KDUHHQGZEGDRCB-UHFFFAOYSA-N 407.480 4.931 0 50 HJAA CCN(CC)[C@H]1c2cccc3cccc(c23)[C@H]1NS(=O)(=O)c1ccc(Cl)cc1 4701004 XQJAEIMAOFEDKS-YADHBBJMSA-N 414.958 4.909 0 50 HJAA Cc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccnc(Cl)c2)n1 11844649 HOCCLOOCDDBDBD-QFIPXVFZSA-N 402.885 4.708 0 50 HJAA CSc1ccccc1OCc1cc(C(=O)N2CCCC[C@@H]2c2nccs2)no1 11878408 XLZVCRNHMQTGQB-MRXNPFEDSA-N 415.540 4.799 0 50 HJAA COc1cccc(-c2ccc(NC(=O)[C@H]3CCCN(Cc4cnc(C)s4)C3)cc2)c1 11879123 LJDKSAIJLFQHTB-FQEVSTJZSA-N 421.566 4.978 0 50 HJAA Cc1ccc2c(C)nc(N3CCC(C(=O)N[C@H](C)c4ccc(Cl)cc4)CC3)nc2c1 11909986 QEIRYJYGBJUCGV-MRXNPFEDSA-N 422.960 4.994 0 50 HJAA Cc1c(C(=O)NCc2cccnc2)sc2ncnc(N[C@H](C)c3cccs3)c12 11910260 ZYIAIXIZJNSZSX-CYBMUJFWSA-N 409.540 4.559 0 50 HJAA O=C(CCC1CCN(Cc2cccc(Oc3ccccc3)c2)CC1)NC[C@H]1CCCO1 12471456 XJSHTFSSKRCCSZ-RUZDIDTESA-N 422.569 4.766 0 50 HJAA CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C(=O)Cc1ccccc1Cl 12612618 QEIWIJIGEIVPOZ-UHFFFAOYSA-N 419.396 4.949 0 50 HJAA CCN1CC[C@H](CNCc2cn(-c3ccc(OC)cc3)nc2-c2ccccc2Cl)C1 13636814 ZRGMBGUBVCLYCQ-GOSISDBHSA-N 424.976 4.633 0 50 HJAA CC1(C(=O)N2CCc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C2)CC1 14967369 DZTWETIQRKRGGU-UHFFFAOYSA-N 402.416 4.643 0 50 HJAA OCCOc1ccc(CN2CCC[C@@H](c3ncncc3-c3ccccc3Cl)C2)cc1 15000576 GAIOILGQYLTVBS-LJQANCHMSA-N 423.944 4.548 0 50 HJAA Cc1cccc(C)c1OC1CCN(C(=O)c2cccc(Nc3cnccn3)c2)CC1 170634392 FYHITZSHDPXUFX-UHFFFAOYSA-N 402.498 4.521 0 50 HJAA O=C(c1ncoc1-c1ccccc1Cl)N1CCC(C(F)(F)F)(C(F)(F)F)C1 170640290 KVPUATOPDCZODP-UHFFFAOYSA-N 412.717 4.952 0 50 HJAA CC(C)(C)[C@@H]1CCCN(C(=O)c2cncc(C(=O)N3CCC[C@@H](C(C)(C)C)C3)c2)C1 482412826 LIISJLAGVBCEHR-NHCUHLMSSA-N 413.606 4.878 0 50 HJAA COc1ccc(-c2nc(COC(=O)Cc3cc4ccccc4o3)cs2)cc1OC 920659476 RTLPAQDVUCVQJM-UHFFFAOYSA-N 409.463 4.859 0 50 HJAA O[C@@]1(c2ccccc2)CCN(Cc2cnn(-c3ccc(F)cc3)c2)[C@@H]2CCCC[C@@H]21 952979606 UPWPLIQYZNIPGH-ISJGIBHGSA-N 405.517 4.664 0 50 HJAA Cc1ccc(NC(=O)C(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)cc1F 2325820264 KOPFGQXGYANYAA-UHFFFAOYSA-N 409.288 4.661 0 50 HJAA Cc1nc2ccccc2n1C[C@H](O)COc1ccc2ccccc2c1Br 644759 STTCLPGRESUADY-INIZCTEOSA-N 411.299 4.700 0 50 HJAA COC(=O)C1=CN(C2CCCCC2)C=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1 1122490 YAZJCLGYBYZLDJ-UHFFFAOYSA-N 423.431 4.551 0 50 HJAA CCOc1cc(C=O)cc(I)c1OCc1cccc(Cl)c1 1151746 IFQOTEQKTMCTJD-UHFFFAOYSA-N 416.642 4.735 0 50 HJAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(C(=O)OC)cc1)Nc1ccccc1-2 2918841 OPYVYNQVWHGERM-IBGZPJMESA-N 422.510 4.721 0 50 HJAA Cc1cccc(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)c1C 2922939 YRWVCJKMQIFCPN-UHFFFAOYSA-N 404.495 4.875 0 50 HJAA O=C(Nc1ccccc1Sc1ccccc1)C1CCN(C(=O)c2ccco2)CC1 4976370 FPNZERULFPRVCX-UHFFFAOYSA-N 406.507 4.922 0 50 HJAA CN(C[C@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1ccccc1F 11843505 HBGOZJJQZGBSPC-GOSISDBHSA-N 422.466 4.871 0 50 HJAA CC(C)(C)c1ccc(OC(=O)C2CCC(N3C(=O)[C@H]4CCCC[C@H]4C3=O)CC2)cc1 18148963 XJUBYYDFNVJAMS-JKKSXJTRSA-N 411.542 4.624 0 50 HJAA CCn1c(SCc2nc(-c3cccc(C)c3)oc2C)nc(=O)c2c(C)cc(C)nc21 20214947 BZHXVHKGSPVBOJ-UHFFFAOYSA-N 420.538 4.992 0 50 HJAA Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)c3cccnc3)nc2n1 27411923 YHNSRHHTGDNYSG-UHFFFAOYSA-N 410.264 4.954 0 50 HJAA C[C@H](c1nccs1)N(C)[C@@H]1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)CC1 42942857 PVRARRXTDKNDLO-RHSMWYFYSA-N 411.493 4.736 0 50 HJAA C[C@H](c1ccccc1)[C@](C)(O)c1nc(-c2ccc(OCc3cccnc3)cc2)no1 170606749 RIYSDSGUBLBOBZ-OSPHWJPCSA-N 401.466 4.722 0 50 HJAA COc1ccc([C@@H](C(C)C)N2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)cc1OC 252537183 KOTPLUZQGAFTLN-OAQYLSRUSA-N 406.486 4.539 0 50 HJAA Cc1oc(-c2cccs2)nc1C(=O)Nc1cccc(C(=O)Nc2ccccn2)c1 253629995 ODZKCENHBWBJNE-UHFFFAOYSA-N 404.451 4.611 0 50 HJAA COc1ccc(NC(=O)N2CCc3[nH]c4ccc(OC(F)(F)F)cc4c3C2)cc1 409413093 BUEDHFRHSCCKRS-UHFFFAOYSA-N 405.376 4.665 0 50 HJAA biogenic Cc1nc(S/C(=C/c2ccccc2OCc2ccccc2Cl)C(=O)O)n[nH]1 828424041 NHKYHONCQNDENT-LICLKQGHSA-N 401.875 4.563 0 50 HJAA Cc1cc2c(cc1C)[C@@H](N(C(=O)c1ccc(-c3ncnn3C)cc1)C1CC1)CCCO2 1875391804 ATYOCGSGGUKQIO-QFIPXVFZSA-N 416.525 4.617 0 50 HJAA COC(=O)c1c(NC(=O)c2ccc(C)c(Br)c2)sc2c1CCCC2 674463 FYEFZPITVNKYFM-UHFFFAOYSA-N 408.317 4.737 0 50 HJAA CSc1nnc2c(n1)O[C@H](c1ccc(F)cc1)Nc1ccc(Br)cc1-2 683320 BADOSQDOGRIXCV-OAHLLOKOSA-N 419.279 4.665 0 50 HJAA CCOc1ccc(C(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)cc1OCC 1121951 ZRUOIKLFHUKTNZ-UHFFFAOYSA-N 417.918 4.832 0 50 HJAA COc1c(Cl)cc(C(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1Cl 1170026 ARMHXWMULWPEAQ-UHFFFAOYSA-N 415.704 4.744 0 50 HJAA O=C(COc1ccccc1Cl)Nc1ccc(I)cc1Cl 2884105 IKMRUAQWCBURNH-UHFFFAOYSA-N 422.049 4.616 0 50 HJAA O=C1OC(c2cccc(F)c2)=N/C1=C\c1ccc(OC(=O)c2ccccc2F)cc1 2891914 DJPOWNNRVQJUBL-NDENLUEZSA-N 405.356 4.529 0 50 HJAA CC1CCN(c2ccc(NC(=S)NC(=O)Cc3ccc(Cl)cc3)cc2)CC1 4998540 HVXMMVUGBCTGAA-UHFFFAOYSA-N 401.963 4.632 0 50 HJAA CN(C[C@H]1CCCN(CCc2ccc(Cl)cc2)C1)C(=O)c1c[nH]c2ccccc12 11661531 GHYWZYDPBVMRSN-LJQANCHMSA-N 409.961 4.848 0 50 HJAA O=C(c1ccco1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@@H]1CCCO1 12210344 LSZBNBMDJOZVEH-QFIPXVFZSA-N 423.484 4.862 0 50 HJAA COc1cccc(-c2nn(-c3ccccc3)cc2CN2CCC([C@@H](O)C(C)C)CC2)c1 15073550 IOOVFYXAWAXPJF-SANMLTNESA-N 419.569 4.777 0 50 HJAA C[C@@H]1N=C(c2ccc(I)cc2)[C@H]2[C@@H](c3ccc(Cl)cc3)N12 20601921 DACVTGNUCKIYJC-NKIRUWHNSA-N 408.670 4.519 0 50 HJAA COc1cc(-c2cccc(OC)c2OC)cc2c1OCCN(Cc1cccs1)C2 55120607 JAEUIVFJEOKZJC-UHFFFAOYSA-N 411.523 4.836 0 50 HJAA Cc1cc(C(=O)NC[C@@]2(C)C[C@@H](NC(=O)c3cc(C)oc3C)CC(C)(C)C2)c(C)o1 496582408 KZDBODNEMZPSAE-UUOWRZLLSA-N 414.546 4.851 0 50 HJAA CC[C@H](NC(=O)CCc1cncc2ccccc12)[C@H](O)c1c(F)cccc1Cl 2325737218 BETKOWVXWBRENG-UGKGYDQZSA-N 400.881 4.588 0 50 HJAA NCC[C@H]1CN(C(=O)CCc2nc3cc(C(F)(F)F)ccc3s2)c2ccccc21 2325776432 MLSRNPCHJTXJTE-ZDUSSCGKSA-N 419.472 4.727 0 50 HJAA CCOc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccccc23)c2ccccc12 1088430 JSNVYACAQMQLNM-UHFFFAOYSA-N 408.523 4.549 0 50 HJAA Cc1cc2c(=O)n(Cc3ccco3)c(SCc3nc4ccccc4[nH]3)nc2s1 4384144 XDIJUHJBCOXKKY-UHFFFAOYSA-N 408.508 4.576 0 50 HJAA COc1cc(C)ccc1OCCCCOc1ccc(I)cc1 4702054 RRXQGIBJXGJTNK-UHFFFAOYSA-N 412.267 4.846 0 50 HJAA COc1cccc2c(C)cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nc12 4981889 WAFLGTFDXHAGOZ-UHFFFAOYSA-N 401.432 4.897 0 50 HJAA CN1CCN(c2ccc(NC(=O)COc3ccc(C4CCCCC4)cc3)cc2)CC1 4983161 JYUCFKIVLMVGIO-UHFFFAOYSA-N 407.558 4.504 0 50 HJAA Cc1c(C)n(Cc2ccccn2)c2ncn3nc(-c4ccc5ccccc5c4O)nc3c12 9419161 WBOTVKUWROHTOI-UHFFFAOYSA-N 420.476 4.665 0 50 HJAA COc1ccc(F)cc1C(=O)[C@H]1CCCN(C(=O)Nc2ccccc2C(F)(F)F)C1 11814735 DNPAWSUFJXJNDQ-ZDUSSCGKSA-N 424.394 4.980 0 50 HJAA O=C(NCc1ccccc1)c1cccc(OC2CCN(Cc3ccccc3)CC2)c1 12454533 NWRJCCPSYUIVKD-UHFFFAOYSA-N 400.522 4.660 0 50 HJAA C[C@H](Cc1ccc(F)cc1)N1CCC(Oc2ccccc2C(=O)N2CCCCC2)CC1 12576377 YBZAKIVJGDOIJC-HXUWFJFHSA-N 424.560 4.926 0 50 HJAA Cn1c(-c2c(N)n(CCc3ccccc3)c3nc4ccccc4nc23)nc2ccccc21 13135591 WQIMUBLPKIDRQM-UHFFFAOYSA-N 418.504 4.963 0 50 HJAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OC(C)C)cc3)C2=O)cc1C 13880739 AQQFIDKTDULAJI-UDWIEESQSA-N 424.522 4.766 0 50 HJAA COc1ccc(Cl)cc1NC(=O)N1CCC[C@H](N(C)CCc2ccccc2)C1 14959398 IKKIYSDRBJQCRD-IBGZPJMESA-N 401.938 4.519 0 50 HJAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCN(c2ccccc2)C(=O)C1 55131218 KVHKHTUIDZEYAL-UHFFFAOYSA-N 415.415 4.518 0 50 HJAA O=C(Nc1ccc(F)cc1)C1CCN(c2nc(C(F)F)nc3ccccc23)CC1 225553844 JCZSNJKFIQVKHF-UHFFFAOYSA-N 400.404 4.562 0 50 HJAA Cc1ccc(-n2ncc(C(=O)N3CC[C@@H]4[C@H]3[C@H]4C(F)(F)F)c2C2CC2)cc1Cl 239722555 CDISECXJXZKZIW-OWQGQXMQSA-N 409.839 4.734 0 50 HJAA CSc1nnc(CNC(=O)[C@H](c2ccccc2)C2CCCC2)n1-c1ccc(F)cc1 299786521 MUXVDEDCUHXZJW-OAQYLSRUSA-N 424.545 4.719 0 50 HJAA Cc1oc2cc(Br)c(OC(=O)c3ccco3)cc2c1C(=O)OC(C)C 623790 GDCOMRUSEZYIHH-UHFFFAOYSA-N 407.216 4.881 0 50 HJAA biogenic COc1ccc(CCN2C(=O)CS[C@@H]2c2ccc(Cl)c(Cl)c2)cc1OC 647175 YYQYKWRLOOUWOT-LJQANCHMSA-N 412.338 4.827 0 50 HJAA O=C(CSCc1ccccc1)Nc1ccccc1C(=O)Nc1ccc(C(=O)O)cc1 1115659 JPBVBYHCPBRHKS-UHFFFAOYSA-N 420.490 4.509 0 50 HJAA CCOc1ccccc1Oc1coc2cc(OCC(=O)OC(C)(C)C)ccc2c1=O 1126416 BDKHJIMVSRUWRK-UHFFFAOYSA-N 412.438 4.705 0 50 HJAA biogenic O=C(CCSc1ccccc1)Nc1ccccc1C(=O)NCCc1ccccc1 1146771 DIYHRYSQELEFCO-UHFFFAOYSA-N 404.535 4.780 0 50 HJAA O=C(NC(=S)Nc1ccccc1C(F)(F)F)c1cccc(Br)c1 1169920 GTCYAWKWYJRCBJ-UHFFFAOYSA-N 403.223 4.595 0 50 HJAA Cc1nn(-c2ccccc2)c(C)c1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1 1414069 IYMSPQOEJAFJMR-JLHYYAGUSA-N 410.930 4.669 0 50 HJAA Cc1cc(C)cc(C[C@H](CC(=O)O)C(=O)Nc2ccc(C)c(Br)c2)c1 1423575 HLOKLEFBNPCIPD-MRXNPFEDSA-N 404.304 4.646 0 50 HJAA O=C(CCCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccccc1 2078541 YCNCCLNGRSKGIA-UHFFFAOYSA-N 401.462 4.889 0 50 HJAA COc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 2389061 JMHQFXYSVGDAGJ-JOCHJYFZSA-N 417.461 4.750 0 50 HJAA in-vitro CCCCC(=O)Nc1ccc(NC(=O)c2ccccc2Br)cc1OC 2818813 QDVCAHAIYZTAKX-UHFFFAOYSA-N 405.292 4.839 0 50 HJAA Cc1ccc(C(=O)COC(=O)[C@@H](CC(=O)c2ccccc2)Nc2ccc(F)cc2)cc1 2819312 ZXXRRDXXHFOFNJ-JOCHJYFZSA-N 419.452 4.614 0 50 HJAA COc1ccc(OC)c([C@@H]2CC(=O)c3c([nH]c(C(=O)O[C@H]4CCC[C@@H]4C)c3C)C2)c1 4134278 KBFNCLYMPJJHTQ-KPHUOKFYSA-N 411.498 4.598 0 50 HJAA COc1ccccc1N1CCN(C(=O)[C@H](Sc2ccccc2)c2ccccc2)CC1 4151097 FXPMPLOCTNNVFP-XMMPIXPASA-N 418.562 4.877 0 50 HJAA O=C(Nc1ccncc1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 6445335 PUKYNAADUATOSZ-UHFFFAOYSA-N 423.807 4.777 0 50 HJAA O=C1CC[C@@H](CCNCc2cccc(F)c2)N1CCc1nc(-c2ccccc2)cs1 12150403 LXGGUHAWWOXEPI-NRFANRHFSA-N 423.557 4.663 0 50 HJAA CC1(C)Cc2cc(CN3CCC(O)(Cc4cc(-c5ccccc5)no4)CC3)ccc2O1 12702069 HMMQLLIEEATFGJ-UHFFFAOYSA-N 418.537 4.625 0 50 HJAA COc1cccc(C(=O)NC[C@H](C)Oc2cccc(CN(C)Cc3cccs3)c2)c1 15072893 BHTZQEPCCFACEK-SFHVURJKSA-N 424.566 4.586 0 50 HJAA CN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)c(Cl)c3)N2C1=S 22018283 DJTCQNZYAWFGFQ-AEFFLSMTSA-N 416.333 4.548 0 50 HJAA Cc1ccc(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@@H](c4cccs4)[C@H]3C2=O)cc1 100723556 KCHGDRJDKWKBQG-HSALFYBXSA-N 424.909 4.761 0 50 HJAA Cc1cccc(C)c1N1CCN(S(=O)(=O)c2ccc(Cl)c3ccccc23)CC1 231429002 NWQOEANUXXEBKZ-UHFFFAOYSA-N 414.958 4.621 0 50 HJAA C[C@H]1C[C@H](C)N(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccccc2)N3)[C@H](C)C1 239297307 FAEDTXFSFBXMCZ-MBZOWXSBSA-N 420.479 5.193 0 50 HJAA C[C@H](Nc1cc(Cl)ccc1N1CCCCC1)C(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 239432794 WLXOVSNCIFEPSH-ZYNAIFEFSA-N 403.998 5.072 0 50 HJAA COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)CCn1ccc2cccc(OC)c21 253406320 IVAPOHXRSOQPLF-NRFANRHFSA-N 417.509 4.724 0 50 HJAA biogenic COC(=O)C1=C(C(=O)OC)[C@@]2([Si](C)(C)C)C3=C([C@H]4CC[C@H]3C4)[C@H]1[C@@H]2[Si](C)(C)C 257356175 GNXSXLLAJRJPEL-MPTXWYKCSA-N 418.682 4.786 0 50 HJAA CCn1cc(Br)cc1C(=O)N(Cc1ccc[nH]1)c1ccc(N(C)C)cc1 775785181 LUJURFXTBDOXBS-UHFFFAOYSA-N 415.335 4.512 0 50 HJAA COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)Cc2ccsc2)cc1 1775977745 WCZDOZZGWHSAIZ-UHFFFAOYSA-N 406.463 4.936 0 50 HJAA O=C(Cc1ccccc1)C[C@@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21 1050354 SULZKFVRUPQQJH-NDEPHWFRSA-N 421.496 4.776 0 50 HJAA NC(=O)c1c(NC(=O)c2ccccc2Br)sc2c1CCCCCC2 1116784 MVFFDQPQJAOWFA-UHFFFAOYSA-N 407.333 4.521 0 50 HJAA COc1ccc2c(Cl)c(C(=O)NC(=S)N(C)Cc3ccccc3)sc2c1 1122266 JREZOIVPKRJJPJ-UHFFFAOYSA-N 404.944 4.710 0 50 HJAA Cc1ccc(Sc2ccc(/C=C3/NC(=O)N(Cc4ccc(F)cc4)C3=O)o2)cc1 1162148 MYTBBXILFIVQNP-XDHOZWIPSA-N 408.454 4.971 0 50 HJAA COc1cc(OC)cc(C(=O)NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)c1 1180816 UTFGIRZLFAZIKH-UHFFFAOYSA-N 419.717 4.791 0 50 HJAA Nc1cccc(C(=O)Oc2ccc(-c3ccc(OC(=O)c4cccc(N)c4)cc3)cc2)c1 1225237 WHAUUXSDBWMIBV-UHFFFAOYSA-N 424.456 4.956 0 50 HJAA COC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)sc2c1CC[C@H](C)C2 2757152 AKKAVJKEWFVAEN-LURJTMIESA-N 419.371 4.607 0 50 HJAA N=c1sc(Cc2ccccc2Cl)cn1CC(=O)c1ccc(Br)cc1 4470817 MHRHKQUQBOHIRK-UHFFFAOYSA-N 421.747 4.919 0 50 HJAA CC1CCN(CC(=O)Nc2sc3c(c2C(=O)Nc2ccccc2)CCCC3)CC1 4809021 SOQSWCXDRRQIGC-UHFFFAOYSA-N 411.571 4.550 0 50 HJAA COC(=O)c1c(C)oc2ccc(OC(=O)c3c(C)oc4ccc(OC(C)=O)cc34)cc12 9042794 TXMPZLDHMYTXSN-UHFFFAOYSA-N 422.389 4.727 0 50 HJAA biogenic CC(=O)c1ccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccn2)s1 12434577 HAOORULJXIODMY-QFIPXVFZSA-N 401.491 4.615 0 50 HJAA CC[C@@H](O)C1CCN(Cc2cn(-c3ccccc3)nc2-c2ccc(OC)cc2F)CC1 14973224 AARDMVJETBIKCP-XMMPIXPASA-N 423.532 4.670 0 50 HJAA CC(C)(C)c1ccc(OC(=O)c2cccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2)cc1 17987433 BBMCBJUYOXPAOJ-SFTDATJTSA-N 405.494 4.883 0 50 HJAA CSc1ncc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2ccc(F)cc2)cn1 20598554 IQNVWTYMYPGEPD-QFIPXVFZSA-N 404.514 4.967 0 50 HJAA CCN1CCN(c2cc(C)nc3c(-c4ccc(Cl)cc4)c(C(F)(F)F)nn23)CC1 21790483 WDRJQKCSQMSEKH-UHFFFAOYSA-N 423.870 4.519 0 50 HJAA CC1CCC(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]2CCCC[C@H]2C)CC1 239173569 OEXLCNXFRAGYBA-ZLHCSKABSA-N 423.601 4.716 0 50 HJAA COc1ccccc1[C@@H]1[C@@H]2CCCC[C@]2(O)CCN1C(=O)COc1cc(C)cc(C)c1 245310989 KXRIDRCWFZINNE-DFCKQENNSA-N 423.553 4.586 0 50 HJAA CC1(C)[C@H]2CC[C@@]1(C)[C@@H](n1c(=O)n3n(c1=O)[C@H]1C=C4CCCCCCC5=C[C@@H]([C@H]51)[C@H]43)C2 248330684 FYSSUZWVUGQKLY-FFTHMYJOSA-N 421.585 4.761 0 50 HJAA C[C@H]1C[C@H](n2nc(-c3cscn3)nc2Cc2ccc3c(c2)CCCC3)C[C@@H](C)O1 1875348551 VGPMOXZWHKPAOL-CWPLJXCYSA-N 408.571 5.000 0 50 HJAA Fc1cc(Br)ccc1CN1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21 2084329482 PFVYEHBAKARPAV-MOXQZVSFSA-N 419.382 4.983 0 50 HJAA CCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3ccc4cccc(Cl)c4n3)C2)c2cccc(=O)n21 2356154073 HJDIWMYSERWTMO-QKLQHJQFSA-N 421.928 4.651 0 50 HJAA COC(=O)c1c(NC(=O)[C@H](C)Oc2cc(C)c(Cl)c(C)c2)sc(C(C)=O)c1C 1134204 MMDNVZLWXLVBCF-ZDUSSCGKSA-N 423.918 4.722 0 50 HJAA O=C(CSCc1ccccc1Cl)Nc1ccccc1C(=O)NCc1ccco1 1134499 HKVQARGDRQVRKB-UHFFFAOYSA-N 414.914 4.735 0 50 HJAA COc1ccc(OCC(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(C)c2)cc1 1180267 HNECGEPPZFYJPJ-UHFFFAOYSA-N 415.445 4.795 0 50 HJAA O=C(NCc1ccco1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 1214208 WOKCNPRIFLWRNQ-GOEBONIOSA-N 424.810 4.720 0 50 HJAA Cc1cc(C)cc(C[C@@H](C(=O)Nc2ccc(C)c(Br)c2)[C@H](C)C(=O)O)c1 1423579 PFRJJVCAIFFXBR-MAUKXSAKSA-N 418.331 4.892 0 50 HJAA CCn1c(S[C@H](C)C(=O)Nc2c(C)cc(C)cc2C)nnc1-c1ccc(N)cc1 2836253 VFBJNUGLVPBBEE-MRXNPFEDSA-N 409.559 4.592 0 50 HJAA CCOc1ccc([C@@H](CC(=O)O)NC(=O)CCCOc2ccc(Cl)cc2C)cc1 3624355 WSVURFIYNJHXEA-LJQANCHMSA-N 419.905 4.538 0 50 HJAA O=C(Cc1ccccc1)n1nc(NCc2cccs2)nc1NCc1cccs1 4723824 SPRHYIGTJNTJGN-UHFFFAOYSA-N 409.540 4.508 0 50 HJAA CCOC(=O)c1cc(C(=O)c2ccc(F)cc2)n2ccc(C(=O)c3ccccc3)cc12 5672966 HZUVHUWOIZQCGF-UHFFFAOYSA-N 415.420 4.717 0 50 HJAA COc1cccc(-c2ccc(NC(=O)[C@H]3CCCN(C4CCSCC4)C3)cc2)c1 11816381 ZXBVGSCFBUVOJF-FQEVSTJZSA-N 410.583 4.908 0 50 HJAA O=C(c1ccccn1)N(Cc1cccc(OCc2ccsc2)c1)C[C@@H]1CCCO1 12039074 BBCOYSUJDLTUAI-NRFANRHFSA-N 408.523 4.544 0 50 HJAA CN(C[C@H](O)c1ccccc1)C(=O)c1ccc2oc(CCCc3ccccc3)nc2c1 12209415 NGLJSHZWOAJYDG-QHCPKHFHSA-N 414.505 4.809 0 50 HJAA Cc1ccc(OCc2cc(C(=O)N[C@@H](Cc3ccccc3)c3ccccc3)no2)cn1 12314604 XJCRTINUEDLZCQ-QHCPKHFHSA-N 413.477 4.671 0 50 HJAA COc1cc(NC(=O)CC[C@H]2CCCN(C(=O)CC3=CCCCC3)C2)cc(OC)c1 12464645 OUSVNPABKACART-LJQANCHMSA-N 414.546 4.552 0 50 HJAA COc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1OC 19561338 XQYWVRIGLZLRMU-UHFFFAOYSA-N 402.494 4.514 0 50 HJAA O=C(CSc1ccncc1)NC[C@H]1Cc2cc(-c3ccsc3)cc(Cl)c2O1 20774626 WINFHFQWLGUTGS-MRXNPFEDSA-N 416.955 4.676 0 50 HJAA O=C(Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)[C@H]1CSCCS1 170652158 KQGIMCUXJVEPEG-CYBMUJFWSA-N 404.504 4.540 0 50 HJAA COC(=O)[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C 257347515 KCWRJZPEFSQWMV-SVMDVMSFSA-N 418.574 4.565 0 50 HJAA CC1(C)CC(Cc2noc(-c3ccccc3OCC(=O)Nc3ccccc3F)n2)C1 463167408 TUTKXWPEQVHNRF-UHFFFAOYSA-N 409.461 4.872 0 50 HJAA CCc1cc(C)c(C(=O)Nc2ccc3[nH]nc(NC(=O)c4oc(CC)cc4C)c3c2)o1 498615942 YERKAMBXQUINNI-UHFFFAOYSA-N 420.469 4.995 0 50 HJAA C[C@@H](NC(=O)NCCC1CCN(c2ccncc2)CC1)c1cc2ccccc2s1 1875256434 RKCVJEAWTVTBER-QGZVFWFLSA-N 408.571 4.963 0 50 HJAA CCCc1cc(=O)oc2cc(C)c3c(c12)O[C@@H](c1ccc(C(=O)OC)cc1)CC3=O 2084329466 KFEOFKNGUZPANZ-GOSISDBHSA-N 406.434 4.547 0 50 HJAA O=C1N(Cc2ccccn2)CCC[C@@]12CCCN2Cc1cccc(Cl)c1Cl 2356135177 SHIAZKOJTQWBSS-OAQYLSRUSA-N 404.341 4.546 0 50 HJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C)c2cc(C)ccc2C)cc1 652371 JDYAGEWPAWZVMU-UHFFFAOYSA-N 422.550 4.754 0 50 HJAA CCc1ccc(NC(=O)Cn2cnc3scc(-c4ccc(C)c(C)c4)c3c2=O)cc1 955649 YKDGIQKNTKJRNO-UHFFFAOYSA-N 417.534 4.943 0 50 HJAA CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccccc1Cl 969751 VXECFQXWNWRYQF-UHFFFAOYSA-N 414.914 4.559 0 50 HJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC3CCCCC3)ccc2Cl)cc1C 1111014 KILXRDZCIPLUKN-UHFFFAOYSA-N 420.962 4.820 0 50 HJAA O=C(CSc1ccccc1)Nc1cccc(NC(=O)CSc2ccccc2)n1 1117867 GONDEYQBPULAAZ-UHFFFAOYSA-N 409.536 4.543 0 50 HJAA CC(C)c1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccs2)s1 1119547 LXKDBBHZEAQRFY-HNNXBMFYSA-N 409.492 4.579 0 50 HJAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1 1165881 YUOOOYPBDNXBAT-UHFFFAOYSA-N 424.353 4.729 0 50 HJAA COc1ccc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc1OCc1cccc(F)c1 1192285 AAMMYAVYASGMGN-NDENLUEZSA-N 421.399 4.897 0 50 HJAA COc1ccc(NC2=C[C@@H](c3ccccc3F)N(c3ccc(OC)cc3)C2=O)cc1 1198309 LKPNWPMGOKATGR-QHCPKHFHSA-N 404.441 4.927 0 50 HJAA CCOc1cc(OCC)cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1 1208257 RROVLKZUTWTCMT-UHFFFAOYSA-N 403.438 4.940 0 50 HJAA Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 2385824 UKIDBCGNTDOQRO-LJQANCHMSA-N 415.489 4.920 0 50 HJAA O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1nc2ccccc2s1 2758057 GLUJZCZABBEYAI-UHFFFAOYSA-N 417.490 4.519 0 50 HJAA Cc1ccccc1C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 4208802 GYFMRMRGTNDDAT-HSZRJFAPSA-N 401.462 4.529 0 50 HJAA in-vitro COc1cccc(CN[C@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)c1OC 11814746 PSFMZJXOIIRQBV-FQEVSTJZSA-N 409.505 4.832 0 50 HJAA CCn1nc(C)c(CN[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccc(OC)cc2)c1C 12302623 QXWDSMAFJUCGBZ-JOCHJYFZSA-N 407.562 4.517 0 50 HJAA CSc1nc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccn2)cs1 12307431 PGRMYXOPRVZRID-LJQANCHMSA-N 406.536 4.529 0 50 HJAA CC1(C(=O)N2CCC[C@@H](C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)C2)CC1 12612039 PTLHYSYAIXQJPF-LJQANCHMSA-N 401.510 4.812 0 50 HJAA O=C(CC[C@H]1CCCN(C2C3CC4CC(C3)CC2C4)C1)NCc1ccc(F)c(F)c1 13594188 VUXQLMIOSDAUII-ATQSCHDCSA-N 416.556 4.898 0 50 HJAA C[C@@H](CCn1cccn1)N1CCC(CCC(=O)Nc2ccc(F)c(Cl)c2)CC1 14959212 FVKZYRRGNWIJLI-INIZCTEOSA-N 406.933 4.585 0 50 HJAA COc1ccc(OCc2cc(C(=O)NCc3cccc(SC)c3)no2)c(Cl)c1 14981084 VZLDBGAYBMMOAY-UHFFFAOYSA-N 418.902 4.568 0 50 HJAA COc1ccccc1OCCn1c(=N)n(Cc2ccccc2Cl)c2ccccc21 19900346 OCPPYMYGMCIAQC-UHFFFAOYSA-N 407.901 4.712 0 50 HJAA C[C@H](C(=O)N1CCCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1)c1ccccc1 169753025 RSYPIRUGWOOENH-KRWDZBQOSA-N 408.933 4.573 0 50 HJAA CCO[C@H](C)c1nc(CN2[C@H]3CCCC[C@H]3[C@@H](C(=O)N[C@H](C)CC)C[C@H]2C)cs1 252671075 MPPZIXAFTCORID-QGJLOBTQSA-N 421.651 4.925 0 50 HJAA CCOc1ccc([C@@H]2Cn3nc(-c4nc(-c5ccc(C)c(C)c5)no4)cc3CO2)cc1 263617340 NGQQSUIBFQEDLM-QFIPXVFZSA-N 416.481 4.887 0 50 HJAA C[C@H]1Cc2ccccc2N1Cc1ccoc1C(=O)N1CCc2[nH]c3ccccc3c2C1 484984420 NANXJUAOLBTAPL-KRWDZBQOSA-N 411.505 4.911 0 50 HJAA Cc1ccc(-c2c[nH]cc2C(=O)Nc2ccc(N3CCC(N(C)C)CC3)cc2)s1 779048616 ASWARWRSQCORLU-UHFFFAOYSA-N 408.571 4.834 0 50 HJAA CCOC1(c2ccc(OCc3nc(-c4ccccc4)oc3C)cc2)CC(C(=O)O)C1 952993046 MGIOJPOMACCBOF-UHFFFAOYSA-N 407.466 4.955 0 50 HJAA Cc1ccc(-c2cnccn2)cc1NC1CCN(c2cc(Br)ccn2)CC1 1875342093 XLGDQZMEZPMHJP-UHFFFAOYSA-N 424.346 4.690 0 50 HJAA CCN(CC)c1ccc(NC(=O)COc2ccc(Br)cc2Cl)cc1 676595 FCTLYTVUJCPDHQ-UHFFFAOYSA-N 411.727 4.966 0 50 HJAA CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2c(Cl)cccc2Cl)NC(=O)N1 1156739 FAYAWIWZFWTITH-MRXNPFEDSA-N 410.688 4.913 0 50 HJAA COc1ccc(CCCC(=O)Nc2ccc(I)cc2C)c(C)c1 1174911 KHWVSUYKQRNJIC-UHFFFAOYSA-N 423.294 4.878 0 50 HJAA CC(=O)Oc1ccccc1C(=O)OCc1ccc(C(=O)Oc2ccc(Cl)cc2)cc1 2868543 FRSLUDPYEDZXMS-UHFFFAOYSA-N 424.836 4.842 0 50 HJAA CCOc1ccccc1N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1 4045901 SGMZGPQSFKIKIF-UHFFFAOYSA-N 400.522 4.566 0 50 HJAA O=C(C1CCCCC1)N(Cc1ccc(OC[C@H]2CCCO2)cc1)Cc1cccnc1 12035293 CZMIGEXACHJAOW-XMMPIXPASA-N 408.542 4.749 0 50 HJAA O=C(CCC1CCN(Cc2ccc3nonc3c2)CC1)Nc1ccc(F)c(Cl)c1 12703547 PVWLJCVFRCPONH-UHFFFAOYSA-N 416.884 4.646 0 50 HJAA Cc1cccc(CN2CCC[C@@]3(CCN(Cc4nc(-c5ccccc5)no4)C3)C2)c1 14962980 DDFMECPXAFKMHY-RUZDIDTESA-N 402.542 4.533 0 50 HJAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ocnc2C)c(C)c1C 20599005 LHGOOXYFFRDDOX-HSZRJFAPSA-N 415.493 4.878 0 50 HJAA CCC[C@H](NC(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)c1ccccc1 248176862 WEUQCIONJNMBFM-VXKWHMMOSA-N 408.542 4.642 0 50 HJAA 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]3CC(=O)[C@@]12C 257355598 BNXKKGNFJUFIND-OEOPBYIYSA-N 404.591 4.775 0 50 HJAA COC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@H]1C(=O)C[C@@H]1[C@H]3CC[C@@H](OC(C)=O)C[C@H]3CC[C@@H]21 261490490 XPPKGBUAWXKTTC-UHKWKYFRSA-N 418.574 4.565 0 50 HJAA O=C(NCCC(=O)N1CC[C@@H](c2ccccc2)c2ccccc21)c1ccc(F)cc1 1347684358 YWPHSXLBCFATKE-NRFANRHFSA-N 402.469 4.514 0 50 HJAA COC(=O)[C@H]1CCN(C(=O)Nc2ccc(-c3ccccc3C(F)(F)F)cc2F)C1 1875310948 HKPJRUYXWWOJQJ-ZDUSSCGKSA-N 410.367 4.538 0 50 HJAA Cc1ccccc1C[C@@H](CO)CNC(=O)[C@@H](CCc1ccccc1)c1ccccc1 2325841850 HSZOCQKLJQXRRO-BVAGGSTKSA-N 401.550 4.679 0 50 HJAA CS(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3Oc3ccccc3)sc2c1 892790 SLJUNCKWXXYMKH-UHFFFAOYSA-N 424.503 4.744 0 50 HJAA O=C1c2ccccc2C(=O)N1c1nnc(SCc2c(Cl)cccc2Cl)s1 1170936 RWMRZSFPRJYVIW-UHFFFAOYSA-N 422.318 4.938 0 50 HJAA Cc1ccc(O)c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)c1 1204161 SNZSWTKVRHHBMG-UHFFFAOYSA-N 418.400 4.743 0 50 HJAA CCC(C)(C)[C@@H]1CCc2c(sc3ncn4nc(Cn5nc(C)cc5C)nc4c23)C1 2799452 AAPXFGIRJDTFPA-OAHLLOKOSA-N 408.575 4.742 0 50 HJAA Cc1nn(-c2ccc(F)cc2)c(C)c1CN[C@H](C)c1cnn(-c2ccccc2)c1C 12201262 RIWSCOQHYKVEKA-MRXNPFEDSA-N 403.505 4.973 0 50 HJAA O=C1C[C@@H](N2CCC(Cc3ccccc3)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1 19797553 NVBJZNQZDJCBMD-HXUWFJFHSA-N 417.336 4.580 0 50 HJAA CC[C@H](C(=O)Nc1cc(C)n(C2CCCC2)n1)n1nc(C(F)(F)F)c2c1CCC2 20607555 VODREMPXTRAFNP-OAHLLOKOSA-N 409.456 4.600 0 50 HJAA O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)N[C@H]1C[C@H]2CC[C@H]1C2 101480732 YFDZDDQAGGHRQZ-VDGAXYAQSA-N 416.550 4.603 0 50 HJAA C[C@@H](c1ccc(C(F)(F)F)cc1)N1CCCN(C(=O)CCc2ccccc2)CC1 468239440 GLXNUQGZDUJMLB-SFHVURJKSA-N 404.476 4.934 0 50 HJAA Cc1ccc(COc2ccc(C[C@@H](C)NC(=O)c3c(F)ccc4c3OCO4)cc2)cc1 1358148017 FDMVHRKZYSKFKH-QGZVFWFLSA-N 421.468 4.803 0 50 HJAA Cc1cccc([C@H](CNC(=O)c2sc3sccc3c2Cl)N2CCOCC2)c1 1875258620 NZWYTGBZQJGMMC-INIZCTEOSA-N 420.987 4.728 0 50 HJAA CC(=O)N1CC[C@@H](CN(C)C(=O)Nc2cccc(-c3ccc(C(C)(C)C)cc3)c2)C1 2325704759 SLMSMFMWCRADED-IBGZPJMESA-N 407.558 4.983 0 50 HJAA CCOc1ccccc1NC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 864990 BRIPRQAPSFTMHV-INIZCTEOSA-N 410.417 4.546 0 50 HJAA Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)Nc3cccc4cccnc34)cc2)cc1 1136645 CDTLKMWNELJJBY-UHFFFAOYSA-N 416.502 4.769 0 50 HJAA Cc1ccc(C(=O)COC(=O)CCC(=O)N(c2ccccc2)c2ccccc2)cc1 2068325 DPHWKKLXDNJRHF-UHFFFAOYSA-N 401.462 4.866 0 50 HJAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)[C@H]2CC23CCC3)CC1 11665420 QWMWQITUXXZMKD-RUZDIDTESA-N 417.597 4.821 0 50 HJAA CC(=O)c1cccc(CN2CCC[C@@H](CCC(=O)NCc3ccccc3Cl)C2)c1 11817703 YRLPVSZNSVYTCB-IBGZPJMESA-N 412.961 4.851 0 50 HJAA COc1cc(-c2nc(CN3CCCC[C@H]3c3cccnc3)c(C)o2)cc2c1OCO2 12304402 VKACBXYGVDOHSH-IBGZPJMESA-N 407.470 4.510 0 50 HJAA COc1cccc(OC)c1CN(Cc1cccnc1)CC1CCN(C2CCCC2)CC1 12448143 KJXDEEGLNTVNKB-UHFFFAOYSA-N 423.601 4.756 0 50 HJAA Cc1c(C(=O)NCc2nccs2)sc2ncnc(N[C@@H](C)c3cccs3)c12 14960205 NFODYEKPGZORJS-NSHDSACASA-N 415.569 4.621 0 50 HJAA O=C(CSc1nc2c(c(=O)[nH]1)C1(CCCC1)Cc1ccccc1-2)c1ccccc1 18054340 QGNVPYKAYYGAAF-UHFFFAOYSA-N 402.519 4.780 0 50 HJAA O=C(c1ccc2c3c(cccc13)CC2)[C@H]1CCCN(C(=O)c2ccc3[nH]cnc3c2)C1 19792252 WACAKSLXSHWPQQ-IBGZPJMESA-N 409.489 4.550 0 50 HJAA O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(CN2CCOCC2)cc1 19922487 BVVDQHUBZZJEQQ-UHFFFAOYSA-N 408.542 4.584 0 50 HJAA Cc1nc(C(C)(C)NC(=O)Nc2ccc(N3C[C@@H](C)O[C@H](C)C3)c(F)c2)sc1C 170633714 XSVYRVUDGCCQDK-CHWSQXEVSA-N 420.554 4.569 0 50 HJAA CC1C[C@H](C)N(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccco2)N3)[C@@H](C)C1 222404376 ZKWJNGGHUBLVSR-WSMBLCCSSA-N 410.440 4.786 0 50 HJAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OC)cc2OC)cc1 239235503 WCAAZHVKQLECMC-DHLKQENFSA-N 416.477 4.955 0 50 HJAA Cc1nn(C(C)C)c(C)c1-c1cc(C(=O)N[C@H]2CCCc3c2[nH]c2ccccc32)n[nH]1 409413807 DRHKIIOSCYOBIL-IBGZPJMESA-N 416.529 4.760 0 50 HJAA Cc1cc(C(=O)NC[C@@]2(C)C[C@H](NC(=O)c3cc(C)oc3C)CC(C)(C)C2)c(C)o1 496582406 KZDBODNEMZPSAE-KOSHJBKYSA-N 414.546 4.851 0 50 HJAA Cn1c(C(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]32)cc2ccc(Cl)cc21 888087829 BWCXJFJKOLWLLF-KLNOSBNDSA-N 423.988 4.867 0 50 HJAA COc1ccc(-c2nc(-c3cc4ccc(OCC(C)=O)cc4oc3=O)cs2)cc1 1775970821 DJOZMQNVELRZLN-UHFFFAOYSA-N 407.447 4.560 0 50 HJAA CC(C)[C@H](NC(=O)c1cc(-c2ccc(F)cc2)on1)c1nc(-c2ccccc2)no1 1857798690 XXOJJTTWLXIOEI-IBGZPJMESA-N 406.417 4.658 0 50 HJAA O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NS(=O)(=O)c1ccccc1 1072581 PMTBRVASEFQIPJ-UHFFFAOYSA-N 420.412 4.759 0 50 HJAA CC1=C(C(=O)Nc2cc(C)cc(C)c2)[C@H](c2ccc(Cl)cc2Cl)NC(=O)N1 1112370 BHOUACWRYWMRNT-SFHVURJKSA-N 404.297 4.877 0 50 HJAA O=C(Nc1ccc(I)cc1C(F)(F)F)c1ccc(F)cc1 1116214 PNNGNJBBFLZPIU-UHFFFAOYSA-N 409.120 4.701 0 50 HJAA O=C(NC(=S)Nc1cc(Cl)ccc1Cl)c1ccc(Br)cc1 1184022 HWBAEWVFZYNFMF-UHFFFAOYSA-N 404.116 4.883 0 50 HJAA Cn1ncc(Cl)c1-c1nc2c3c4c(sc3ncn2n1)C[C@H](C(C)(C)C)CC4 2798451 CPKDSELTYSHYKK-SNVBAGLBSA-N 400.939 4.544 0 50 HJAA O=C(COc1ccc(Cl)cc1Cl)Nc1ccccc1C(=O)N1CCCCC1 4839376 YRXKMKYVHMBMOL-UHFFFAOYSA-N 407.297 4.637 0 50 HJAA CSc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1 5050565 CLBUTNZCCAWULO-UHFFFAOYSA-N 412.536 4.770 0 50 HJAA C[C@](O)(COc1ccccc1)c1ccc2c(c1)CN(Cc1ccc(F)cc1)CCO2 12130691 VCQJLZYLYNSMSV-VWLOTQADSA-N 407.485 4.507 0 50 HJAA O=C([C@@H]1CCCO1)N(Cc1cccc(OC2Cc3ccccc3C2)c1)C1CCCC1 12148782 LXNDAKQJSFZWCZ-VWLOTQADSA-N 405.538 4.683 0 50 HJAA CN(C)c1ncc(CN2CCC[C@H](C(=O)c3ccc4c5c(cccc35)CC4)C2)s1 15077523 DALXIAQRVTYDKI-SFHVURJKSA-N 405.567 4.556 0 50 HJAA CCOc1ccc(-c2csc(NC(=O)c3cncc(Br)c3)n2)cc1 17017125 BRMFENKFUIWARR-UHFFFAOYSA-N 404.289 4.619 0 50 HJAA CN(Cc1nc2c(s1)CCCC2)CC1CCN(CCc2cccc(F)c2)CC1 23337293 DTBCOTXLYIOEHV-UHFFFAOYSA-N 401.595 4.548 0 50 HJAA CCc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4C)[C@H]3C2=O)cc1 245310312 IDGCKJXQNAKQSW-WXFUMESZSA-N 412.489 4.609 0 50 HJAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OCc1nc([C@H]2CCC(=O)N(CC3CCC3)C2)no1 856558464 IPSYTIXQQIVJQW-MDNKFWRPSA-N 403.567 4.553 0 50 HJAA Cc1cc(Br)cc(C)c1S(=O)(=O)Nc1nc(C2CCC2)cs1 2325841659 CIMMAZFYJRLTSX-UHFFFAOYSA-N 401.351 4.591 0 50 HJAA Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3cccs3)cc2)c(C)c1 673771 RQTQDKBPEQFMOJ-UHFFFAOYSA-N 400.525 4.726 0 50 HJAA CC(C)N(C(=O)c1ccc(C(=O)Nc2ccc(Br)cc2)cc1)C(C)C 753113 GJYCPHROUONWNM-UHFFFAOYSA-N 403.320 4.960 0 50 HJAA CCOc1ccc(NC2=C(Cl)C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 939630 FEWWEXNTUGRDEN-UHFFFAOYSA-N 410.779 4.540 0 50 HJAA Cc1cc(C)cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)c1 1156498 SHJURSMDCZMNKP-UHFFFAOYSA-N 404.495 4.791 0 50 HJAA CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nc2sc(C)c(C)c2c1=O 2522449 UNNVCKITVNNYJX-UHFFFAOYSA-N 415.584 4.751 0 50 HJAA C[C@@H]1CCc2c(sc3ncn4nc(-c5ccc(Cn6cc(Cl)cn6)o5)nc4c23)C1 2789700 FCQRWQAWUHSCHM-LLVKDONJSA-N 424.917 4.622 0 50 HJAA Cc1cccc(NC(=S)N2CCN(C(=S)Nc3cccc(C)c3C)CC2)c1C 2799385 NSFSTVMTSBUSTQ-UHFFFAOYSA-N 412.628 4.632 0 50 HJAA CC1=C(C(=O)OCCCc2ccccc2)[C@H](c2ccccc2C(F)(F)F)CC(=O)N1 4550774 XKIXMAIPMRTGLQ-SFHVURJKSA-N 417.427 4.759 0 50 HJAA CCc1nc(C)c(CN2CCC[C@H](CCC(=O)Nc3cc(Cl)ccc3OC)C2)[nH]1 11820361 ODDSNHUVRZPFBO-MRXNPFEDSA-N 418.969 4.573 0 50 HJAA O=C(Nc1ccccc1Oc1cccnc1)[C@@H]1CCCN(CCc2ccccc2)C1 11821697 UMDWUBFPGJPKCT-OAQYLSRUSA-N 401.510 4.767 0 50 HJAA COc1cc(C)c(CN2CCOc3c(cc(-c4cccnc4)cc3OC)C2)cc1C 11913160 BDPFAFBPZBUXAX-UHFFFAOYSA-N 404.510 4.777 0 50 HJAA CCOC(=O)[C@]1(CCc2ccccc2)CCCN(C(=O)c2ccc3[nH]ccc3c2)C1 14978661 OJNSPQWHAHVJGG-VWLOTQADSA-N 404.510 4.586 0 50 HJAA O=C(N[C@@H]1CCCc2c1cnn2-c1ccccc1F)c1ccccc1C(F)(F)F 14980083 ICCYJMPULXYONR-QGZVFWFLSA-N 403.379 4.838 0 50 HJAA Cc1ccc(-c2cc(C(=O)NC[C@H](c3cccs3)N3CCC(C)CC3)no2)cc1 15859995 PLTQFXCBDMROMH-HXUWFJFHSA-N 409.555 4.915 0 50 HJAA CCn1cc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)c(C)n1 118921981 KQSUPNWTORYXDA-OXJPRXCOSA-N 412.618 4.969 0 50 HJAA O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 215971889 SFVLIEZTBJKXKQ-WDQYXFPCSA-N 411.310 4.802 0 50 HJAA COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)N1CCC[C@H]1c1cccn1C 248158138 WESZFEPIDFFJTJ-UPVQGACJSA-N 403.526 4.859 0 50 HJAA CC[C@@H](OC(=O)C(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(OC)cc1 328592500 ZPZYHNQRSHHEBP-JOCHJYFZSA-N 403.478 4.788 0 50 HJAA CC[C@@H](C(=O)NCc1cc2cc(OC)ccc2[nH]1)n1cc(C(C)=O)c2ccccc21 670449725 MRJCNNKBDFTEOH-QFIPXVFZSA-N 403.482 4.601 0 50 HJAA O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CC[C@H](c4ccccc4F)C3)ccc21 730506738 NNIUQPWZDKVZFS-YADARESESA-N 415.464 4.910 0 50 HJAA COc1ccc(-c2nc(C(=O)NCc3cccc(OCC(F)(F)F)c3)c(C)o2)cc1 1875259246 PQCYVUYEYCZCDG-UHFFFAOYSA-N 420.387 4.530 0 50 HJAA Cc1c(Br)cccc1C[C@H](CO)CN[C@@H](CC(C)C)c1ccncc1 2325841736 FERZIJIBEGYUFZ-UWJYYQICSA-N 405.380 4.681 0 50 HJAA O=C(c1ccc(Cl)cc1)N1N=C(C(F)(F)F)C[C@]1(O)c1ccc(Cl)cc1 820286 CHWCOMQDIHNLNM-INIZCTEOSA-N 403.187 4.603 0 50 HJAA CC(C)CNC(=O)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 865920 NRSAJFVMUSVWFX-MWLCHTKSSA-N 406.861 4.644 0 50 HJAA COc1cc(CNc2cccc(Cl)c2)cc(I)c1OC 1049326 QUQGDSICFWPIFQ-UHFFFAOYSA-N 403.647 4.574 0 50 HJAA Cc1c(C=O)c2ccccc2n1CC(=O)Nc1ccc(Br)c(Cl)c1 1109400 QMAVPZROXCLQRB-UHFFFAOYSA-N 405.679 4.817 0 50 HJAA CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)C[C@H](C(C)C)OC3 1247836 GDVPRJOYNHJTND-MRXNPFEDSA-N 400.569 4.520 0 50 HJAA O=C(Nc1ccccc1C(F)(F)F)c1ccc(Cn2cc(Br)cn2)cc1 2370472 KCAWTUHZXYDKCF-UHFFFAOYSA-N 424.220 4.965 0 50 HJAA O=C(CSc1nnnn1-c1ccc(Cl)cc1)Nc1ccccc1-c1ccccc1 2970681 ZZOSTVJIKAEVCT-UHFFFAOYSA-N 421.913 4.714 0 50 HJAA CCOC(=O)[C@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 4679142 CIDGDAUYKPNPDW-INIZCTEOSA-N 410.901 4.628 0 50 HJAA C[C@@H]1CCCCN1C(=O)c1ccccc1NC(=O)c1cccc(Br)c1 4841230 YODPUSNSHXPUIZ-CQSZACIVSA-N 401.304 4.716 0 50 HJAA COc1ccccc1CCNC(=O)[C@@H]1CC12CCN(Cc1cc(C)c(C)cc1C)CC2 11787716 BEKOBNMZCJCHGC-DEOSSOPVSA-N 420.597 4.581 0 50 HJAA Cc1c([C@H](C)NC2CCN(CCc3ccccc3)CC2)cnn1-c1cccc(F)c1 11817812 OFFVAGDRJPBWDL-IBGZPJMESA-N 406.549 4.678 0 50 HJAA CCOC(=O)C1(CCc2ccccc2)CCN(Cc2c(C)nn(C(C)C)c2C)CC1 12587902 WFITVGGRXIGEPJ-UHFFFAOYSA-N 411.590 4.859 0 50 HJAA Cc1cc2c(=O)n(-c3cnn(Cc4ccc(Cl)cc4Cl)c3)c(=S)[nH]c2s1 17093486 IUUDUSYMKWIXEE-UHFFFAOYSA-N 423.350 4.970 0 50 HJAA O=C(c1cccc(C(F)(F)F)c1)[C@@H]1CCCN(Cc2nc(-c3ccccc3)no2)C1 20166187 VUCOWYYBTMWWBS-QGZVFWFLSA-N 415.415 4.850 0 50 HJAA CCn1nc(C)c(-c2ccnc(N3CCC[C@H]3c3nc4c(C)cccc4[nH]3)n2)c1C 20600179 UVWNNDIZBXMQJQ-IBGZPJMESA-N 401.518 4.503 0 50 HJAA Cc1nc(-c2ccc(F)cc2)sc1[C@H](C)NC(=O)c1ncoc1[C@H]1CCCO1 170627086 NVWDZFZIRDBACR-XHDPSFHLSA-N 401.463 4.588 0 50 HJAA CCOC(=O)c1ccc(NC(=O)N2CC[C@H](c3ccccc3C(F)(F)F)C2)cc1 1875311051 LHRFTWPUJVGKHM-HNNXBMFYSA-N 406.404 4.904 0 50 HJAA COc1ccc(-c2csc(NC(=S)NC(=O)c3cc4ccccc4o3)n2)cc1 1156772 NXCWDJJTTSHOSU-UHFFFAOYSA-N 409.492 4.692 0 50 HJAA CC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2ccccc2C(N)=O)c(C(C)C)c1 1217911 RVJPQSGPVKDYLL-UHFFFAOYSA-N 402.560 4.957 0 50 HJAA Cc1cc(C)c(S(=O)(=O)N(Cc2ccccc2)[C@@H](C)[C@H](O)c2ccccc2)c(C)c1 2576954 ZPERKXJNXPLVAC-URXFXBBRSA-N 423.578 4.925 0 50 HJAA in-vitro CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O 3864257 ANRGOALEWVPWRX-JKSUJKDBSA-N 415.511 4.730 0 50 HJAA C[C@@H](NC(=S)N1CCN(c2cccc(Cl)c2)CC1)C12CC3CC(CC(C3)C1)C2 4687494 YIPMCWHVLVBGBE-DNBYOKIBSA-N 418.050 4.941 0 50 HJAA CCCCOc1ccc(-c2nnc(SCC(=O)OCC)n2-c2ccccc2)cc1 5063565 PYRPPYNITMFZBA-UHFFFAOYSA-N 411.527 4.768 0 50 HJAA Cc1ccc(CN2CC[C@@H](N(C)[C@H](C)c3cc(-c4ccccc4)[nH]n3)CCC2=O)cc1 11911607 YGMCGJPUABOFKX-OFNKIYASSA-N 416.569 4.959 0 50 HJAA O=C(O)CCc1cn(-c2ccc(Br)cc2)nc1-c1ccc(Cl)cc1 12957315 CRCKLQOTWRGUSH-UHFFFAOYSA-N 405.679 4.972 0 50 HJAA in-vitro Cc1cc(-c2ccnc(-n3ncc(C(=O)N4C[C@H]5CC[C@H]4C5)c3C3CC3)n2)c(C)s1 102523654 VRUAWVFVYSBSHS-RDJZCZTQSA-N 419.554 4.510 0 50 HJAA CCC(=O)N1N=C(c2ccc(OC)cc2)C[C@@H]1c1cc2cccc(OC)c2nc1Cl 170612539 QJQROFSDDLLCAN-LJQANCHMSA-N 423.900 4.993 0 50 HJAA COCCn1c(C(=O)N[C@H]2CCCc3c2[nH]c2ccc(OC)cc32)cc2ccccc21 252510175 ZDDDGFSZRJWWHJ-NRFANRHFSA-N 417.509 4.585 0 50 HJAA COC(=O)[C@]1(COc2ccccc2)[C@@H]2[C@H]3[C@@H]4[C@H]5[C@H](CC[C@H]52)[C@@H]2[C@@H]5CC[C@H]6[C@@H]5[C@H]([C@@H]24)[C@H]3[C@@H]61 257358619 VJYWVOALKMJEJP-IRUAXOKESA-N 416.561 4.521 0 50 HJAA COc1cccc([C@H]2[C@@H](c3ccccc3)CCN2c2ncnc3c2ncn3C2CC2)c1 431423377 ULSHEFYAHROWET-GGAORHGYSA-N 411.509 4.905 0 50 HJAA C[C@@H](NC(=O)c1cc2cc(C(C)(C)C)ccc2[nH]1)c1nc(Cc2ccccc2)no1 1294495107 YACOFWSTHBFKPT-OAHLLOKOSA-N 402.498 4.930 0 50 HJAA COC(=O)[C@@H]1CCN(C(=O)Nc2ccc(-c3ccccc3C(F)(F)F)cc2F)C1 1875310947 HKPJRUYXWWOJQJ-CYBMUJFWSA-N 410.367 4.538 0 50 HJAA CC1(C)C[C@@H](Nc2ncc(Br)c3ncccc23)CN1Cc1ccccc1 1875326246 NXGUQUITKVVIBX-MRXNPFEDSA-N 411.347 4.857 0 50 HJAA CCOC(=O)C1=CN(c2ccc(C)cc2)C=C(C(=O)OCC)C1c1ccccc1OC 710684 UDUDUWKHZDVSKA-UHFFFAOYSA-N 421.493 4.501 0 50 HJAA CC[C@@H]1CCCCN1C(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 753586 JKIWAAJQBNUQRN-OAHLLOKOSA-N 402.420 4.820 0 50 HJAA C[C@@H](Sc1nc2ccccc2n1C)C(=O)NC(c1ccccc1)c1ccccc1 784047 HOKNGCXZVLALHR-QGZVFWFLSA-N 401.535 4.960 0 50 HJAA CC(C)NC(=O)/C(=C/c1ccc(-c2ccccc2Cl)o1)NC(=O)c1ccccc1 2063889 YXIDWHJRNFPGMM-ZHZULCJRSA-N 408.885 4.896 0 50 HJAA Cc1nc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccccc2F)sc1C 2257757 XGDMVVKOAODZJI-SFHVURJKSA-N 406.438 4.755 0 50 HJAA Cc1ccccc1CN1CCC(CN(C[C@@H]2CCCO2)C(=O)c2ccc(F)cc2)CC1 11956969 FKAZWANYURWXTE-VWLOTQADSA-N 424.560 4.668 0 50 HJAA COc1ccccc1OC1CCN(Cc2nc(-c3ccccc3OC)oc2C)CC1 12076258 KYDZGACFGADURR-UHFFFAOYSA-N 408.498 4.711 0 50 HJAA CN(Cc1ccc(OCCNC(=O)c2ccco2)cc1)Cc1cccc2ccccc12 12278666 YNNLYUMNJKFBCJ-UHFFFAOYSA-N 414.505 4.874 0 50 HJAA COc1ccc(OCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 20117934 AMZXCXAJBIKWRZ-UHFFFAOYSA-N 416.565 4.871 0 50 HJAA CC(C)C[C@@H](C(=O)N[C@H]1CCCc2c1[nH]c1ccccc21)N1Cc2ccccc2C1=O 253413733 VOBXEVRFEYQYIP-GOTSBHOMSA-N 415.537 4.732 0 50 HJAA biogenic CCOc1cccc(-c2noc(-c3cc4n(n3)C[C@@H](c3ccc(Cl)cc3)OC4)n2)c1 263618489 UAYBFNMCYVVVGV-FQEVSTJZSA-N 422.872 4.924 0 50 HJAA O=c1cc(CN2CCC(c3ccccc3C(F)(F)F)CC2)c2ccc(O)cc2o1 1307579809 PZXICXMFZDQVJQ-UHFFFAOYSA-N 403.400 4.897 0 50 HJAA O=C(c1cc(-c2ccc(F)cc2)nc2ccccc12)N1CCC[C@]2(CCC[C@H]2O)C1 1704340871 WCVVVXHIWYJHJC-ILBGXUMGSA-N 404.485 4.808 0 50 HJAA Cc1cc(Cl)ccc1C(=O)N[C@@]1(C)CCCN(C(=O)c2ccoc2C2CC2)C1 1875354966 WBHUPCXUMYQUEQ-QFIPXVFZSA-N 400.906 4.544 0 50 HJAA O=C1N(Cc2ccccc2)CCC[C@@]12CCCN2Cc1ccc(C(F)(F)F)cc1 2100545524 UQHSFNOMJYZBCG-JOCHJYFZSA-N 402.460 4.863 0 50 HJAA COc1ccccc1[C@@H]1Oc2ccccc2C2=C1[C@H](c1ccc(C)cc1)N1NC=NC1=N2 638023 KIYDXTJXEMXNJU-DQEYMECFSA-N 422.488 4.808 0 50 HJAA CCOc1cc(C(=O)Nc2sc(C)c(C)c2C(=O)OC)cc(OCC)c1OCC 997549 OZTKEGWIRBAYGK-UHFFFAOYSA-N 421.515 4.600 0 50 HJAA Cc1cc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)c(C)cc1Br 1072551 WDVRSRKMBOGECP-CYBMUJFWSA-N 421.722 4.711 0 50 HJAA COc1cccc(-c2cc(C(=O)N3CCCC3)c3cc(Br)ccc3n2)c1 1073454 MQMTZKLALPFDGT-UHFFFAOYSA-N 411.299 4.909 0 50 HJAA CCSc1nc2ccccc2n1CC(O)Cn1c(SCC)nc2ccccc21 1135051 YIHPZJMXIRTFDX-UHFFFAOYSA-N 412.584 4.671 0 50 HJAA COc1ccc([C@@H](NC(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccccc2)cc1 2833273 XJFOPETVCVSASX-FQEVSTJZSA-N 407.338 4.910 0 50 HJAA CC(=O)Nc1ccccc1NC(=O)COc1ccc(C(C)(C)C)cc1Br 2847186 KAPIGFZSVRPIKX-UHFFFAOYSA-N 419.319 4.723 0 50 HJAA 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 3881697 LXMSZDCAJNLERA-GKVGVCEHSA-N 416.583 4.852 0 50 HJAA biogenic C[C@@H](CN1CCCCC1)NC(=O)c1cc(-c2ccccn2)nc2ccc(Cl)cc12 5048633 NXVJBKGHLPLQEF-INIZCTEOSA-N 408.933 4.554 0 50 HJAA COc1ccc(CN(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)cc1O 63868472 UDRPUQMPRYPUCD-HSZRJFAPSA-N 423.601 4.843 0 50 HJAA CCc1ccc(-c2csc(NC(=O)c3sc(-c4cnn(C)c4)nc3C)n2)cc1 170627080 RBUKKJPJVOEVKJ-UHFFFAOYSA-N 409.540 4.790 0 50 HJAA C[C@H](CN(C)Cc1cccc(Oc2cccc(C(F)(F)F)c2)c1)N1CCOCC1 1506421923 KZGHMTPSEXGIMQ-QGZVFWFLSA-N 408.464 4.650 0 50 HJAA CC(C)(C)n1ncc(-c2ccccc2)c1NC(=O)[C@H]1CCCN(c2ccccn2)C1 1529172394 GMLKSNQLOGHVHC-IBGZPJMESA-N 403.530 4.555 0 50 HJAA Cc1cc(=O)c(O)c(-c2nc(-c3ccc(C)n3-c3ccccn3)[nH]c2-c2ccccc2)o1 1776111299 MSJNZBRHIHPBBO-UHFFFAOYSA-N 424.460 4.872 0 50 HJAA O=C(Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1)[C@@H]1C[C@H]1c1cccs1 1857798380 BYQZYKLEZWISAV-QZTJIDSGSA-N 417.939 4.977 0 50 HJAA CC(C)c1ccc([C@@H]2C[C@@H](c3ccc(Br)cc3)Nc3nc(N)nn32)cc1 1111752 ZHWWLHZXNWODJB-ROUUACIJSA-N 412.335 4.893 0 50 HJAA CCC(=O)Nc1cccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2Cl)c1 1180119 DBUWXXDFEVYXGC-VQHVLOKHSA-N 422.337 4.868 0 50 HJAA O=S(=O)(Nc1ccc(Br)cc1)c1ccc2c(c1)Cc1ccccc1-2 2839853 QRTOPOFRVUMJDX-UHFFFAOYSA-N 400.297 4.821 0 50 HJAA Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccco4)cc3O)nc2c1 2884311 LYXBGTPXEPVCMJ-UHFFFAOYSA-N 407.451 4.537 0 50 HJAA O=C1OC(c2ccc(Cl)cc2)=N/C1=C/c1ccccc1OC(=O)c1ccccc1 2978784 KFMOLMLRPSFCKN-XMHGGMMESA-N 403.821 4.904 0 50 HJAA CCOC(=O)N[C@@H](NC(=S)Nc1ccc2ccccc2c1)C(Cl)(Cl)Cl 3121633 KQBMABFDKNXJJG-CYBMUJFWSA-N 420.749 4.569 0 50 HJAA O=C(Nc1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 4834188 CWTJCXCQGGWKFQ-UHFFFAOYSA-N 407.923 4.549 0 50 HJAA CCOc1ccccc1CN1C(=O)c2ccccc2[C@@H]1C(=O)NC1CCCCCC1 4894367 OVPYIGMWRIJHIX-HSZRJFAPSA-N 406.526 4.621 0 50 HJAA CO[C@@H](c1ccc2c(c1)CN(C(=O)[C@@H]1Cc3ccccc3O1)CCO2)C1CCCCC1 11840501 SFPKHIDOMYIWMX-LOSJGSFVSA-N 421.537 4.679 0 50 HJAA O=C(c1cc(COc2ccc3c(c2)CCCC3)on1)N1CCCC[C@H]1c1nccs1 12702551 HBHCESCIGOYYMG-NRFANRHFSA-N 423.538 4.956 0 50 HJAA CCOC(=O)[C@@]1(CCc2ccccc2)CCCN(C(=O)c2ccc3[nH]ccc3c2)C1 14978658 OJNSPQWHAHVJGG-RUZDIDTESA-N 404.510 4.586 0 50 HJAA COCO[C@@H]1[C@H]2CC[C@@](/C=C/Oc3ccc(OC)cc3)(C2(C)C)[C@@]1(O)OC(C)(C)C 104306067 PMUPNJIBYNPLKA-LWRYPNMBSA-N 420.546 4.517 0 50 HJAA O=C(c1ccc(N2CCCC2)c(Cl)c1)N1CCC[C@H]1c1nc2ccc(F)cc2[nH]1 826608065 YENXKVFJXQGLIL-FQEVSTJZSA-N 412.896 4.933 0 50 HJAA COc1ccc([C@H](NC(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)C(C)C)cc1OC 886025263 GZMDRBGQSILGDJ-DENIHFKCSA-N 422.529 4.824 0 50 HJAA C[C@@H]1Cc2cc(-c3nn(-c4ccccc4)cc3CNC(=O)c3ccccc3)ccc2O1 1775965212 XTQLCVGGULGLKJ-GOSISDBHSA-N 409.489 4.793 0 50 HJAA CCn1cc([C@H](C)NC(=O)c2cc(-c3ccccn3)nc3c(Cl)cccc23)c(C)n1 1073479 XHHPQNHKMWVRET-AWEZNQCLSA-N 419.916 4.966 0 50 HJAA CC[C@H](C(=O)c1ccccc1)[C@H]1c2cc(Br)ccc2OC(=O)[C@@H]1C(C)=O 4872400 KIBXHWGMCRKKCS-IPELMVKDSA-N 415.283 4.566 0 50 HJAA CC(C)c1ccc(N(CC(=O)Nc2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 5091358 MWHYBYNLZLBQFT-UHFFFAOYSA-N 415.342 4.522 0 50 HJAA Cc1cc(Cl)ccc1NC(=O)CSc1nnc(-c2ccncc2)n1CC(C)C 9304463 PXGTXNZLKPEHOA-UHFFFAOYSA-N 415.950 4.689 0 50 HJAA COCCOC1CCN(Cc2cn(-c3ccc(C)cc3)nc2-c2ccc(F)cc2)CC1 11878595 GXXHUPFCTINANS-UHFFFAOYSA-N 423.532 4.614 0 50 HJAA CC(=O)c1cc(CN(CC2CCN(C3CCCC3)CC2)C[C@@H]2CCCO2)cs1 12385514 PAVXOGJRUOBMCP-QFIPXVFZSA-N 404.620 4.586 0 50 HJAA Cc1ccc(-c2cncnc2[C@H]2CCCN(C(=O)c3cc(F)c(F)cc3F)C2)cc1 14880887 LAWSWXXZOCRCSD-INIZCTEOSA-N 411.427 4.889 0 50 HJAA Cc1n[nH]c(O)c1[C@H](c1ccc(OCc2ccccc2Cl)cc1)c1c(O)n[nH]c1C 20119967 JDQCKUXMFCFIQO-UHFFFAOYSA-N 424.888 4.573 0 50 HJAA Cc1cc(C(N)=O)ccc1NC(=O)c1cc2c(C)nn(-c3ccccc3Cl)c2s1 116950900 HMGAPBDVIQBZNB-UHFFFAOYSA-N 424.913 4.708 0 50 HJAA O=C(CCc1ccc2c(c1)CCO2)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 252500562 SXVCLXYXAQNESX-QHCPKHFHSA-N 411.505 4.531 0 50 HJAA COC(=O)[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC(=O)[C@@]12C 257347517 KCWRJZPEFSQWMV-YPMDYNCDSA-N 418.574 4.565 0 50 HJAA CC[C@@H](C)NC(=O)c1ccc(NC(=O)c2ccc(-n3cnc4ccccc43)cc2)cc1 303035547 UYOLNXLYUILJON-QGZVFWFLSA-N 412.493 4.806 0 50 HJAA C[C@H](c1cc2ccccc2o1)N(C)S(=O)(=O)c1ccc(Br)c(F)c1 392322192 NQILSHCVIRXXJJ-LLVKDONJSA-N 412.280 4.716 0 50 HJAA COc1ccc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1 643972 QJCZVTRTTUYCGV-UHFFFAOYSA-N 401.491 4.918 0 50 HJAA CC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3)cc2)cc1 716762 CVRRJPZNUBULAU-UHFFFAOYSA-N 408.837 4.972 0 50 HJAA biogenic Cc1sc2ncnc(S[C@@H]3CCCCN(C(=O)c4ccccc4)C3=O)c2c1C 948423 PNKGXPKLGUCTMU-MRXNPFEDSA-N 411.552 4.622 0 50 HJAA O=C(COc1ccc(Br)cc1)Nc1ncc(Cc2ccccc2)s1 949630 LUWRSZJJWORWKL-UHFFFAOYSA-N 403.301 4.514 0 50 HJAA Cc1ccc(N2CCN(C(=S)Nc3ccc(Br)cc3)CC2)c(C)c1 1076524 OGQCFEYOIMKXKU-UHFFFAOYSA-N 404.377 4.585 0 50 HJAA Cc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2C)cc1 1126447 IRMWEOPWZAPKBE-UHFFFAOYSA-N 407.326 4.828 0 50 HJAA CC[C@@H](C)c1ccc(O)c(NC(=S)NC(=O)c2ccccc2Br)c1 1180916 MSEFGJLPOARUKQ-LLVKDONJSA-N 407.333 4.795 0 50 HJAA C[C@H]1C[C@H](C)CN(C(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3ccccc23)C1 1459802 RZEXILFQVUYNHJ-IRXDYDNUSA-N 402.494 4.791 0 50 HJAA O=C(NC[C@H]1CCCN(C(=O)c2ccsc2)C1)c1ccc(-c2ccccc2)cc1 12463575 BUGKYTPYWIJFPC-GOSISDBHSA-N 404.535 4.697 0 50 HJAA O=C(CC[C@@H]1CCCN(Cc2cnc(N3CCCC3)s2)C1)Nc1ccccc1F 14961203 SRERESCXJXJYDB-KRWDZBQOSA-N 416.566 4.513 0 50 HJAA C[C@H](NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)[C@H]1C[C@H]2CC[C@H]1C2 101157848 BDPXPHSMMKFMCJ-XDQVBPFNSA-N 418.419 4.563 0 50 HJAA O=C(NC[C@@H]1CCCO1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 239284742 BZDAXARBZUSXCH-KIABEKDZSA-N 402.538 4.892 0 50 HJAA Cc1ccc(Cl)cc1N1CCN(C[C@H](O)CO[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)CC1 239432914 WWJTXTCUTDBECO-GDXZIDHASA-N 423.041 4.609 0 50 HJAA COCC(=O)Nc1ccc(NC(=O)Cc2c(C)[nH]c3c(C)ccc(C)c23)cc1Cl 824312893 CGIPNYXNRGEEFT-UHFFFAOYSA-N 413.905 4.513 0 50 HJAA Cc1ccc(C)c(-n2ncc(C(=O)N3CCCn4cc(-c5ccccc5)nc43)c2C)c1 1875259539 MSGNMUQBTAIKFZ-UHFFFAOYSA-N 411.509 4.712 0 50 HJAA CC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cccc4cc[nH]c34)C2)c2cccc(=O)n21 2356144173 LTOZEDHFLCDQOC-DXIQSLLYSA-N 403.526 4.566 0 50 HJAA C[C@H]1CCC[C@H](C)N1C(=O)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 721064 UOSRUYVTQNOCAW-RYUDHWBXSA-N 408.449 4.880 0 50 HJAA COC(=O)c1ccc(NC(=S)N2CCc3c([nH]c4ccccc34)[C@H]2C(C)C)cc1 1076325 MAIDMDYWKCOQOH-OAQYLSRUSA-N 407.539 4.907 0 50 HJAA Cc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1Cl 1206984 TUEWDOIHRLWBNV-UHFFFAOYSA-N 414.914 4.726 0 50 HJAA COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC 2582937 QTKHOIFQEMJVHE-UHFFFAOYSA-N 419.433 4.763 0 50 HJAA COc1ccccc1NC(=O)c1c(NC(=O)C(F)(F)F)sc2c1CCCCC2 2915376 CRTDMQMSMCZCBE-UHFFFAOYSA-N 412.433 4.779 0 50 HJAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(OC)cc1OC)Nc1ccccc1-2 2916812 RWHODQOMIHDTKI-FQEVSTJZSA-N 424.526 4.951 0 50 HJAA CC(C)(C)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1 3411175 RKMZIEDCWQEZCW-UHFFFAOYSA-N 414.962 4.654 0 50 HJAA O=c1c2sc3ccccc3c2n(Cc2ccc(F)cc2)c(=O)n1Cc1ccccc1 6817321 YTPWVLWEOOCDSO-UHFFFAOYSA-N 416.477 4.614 0 50 HJAA O=C(NCc1cccc(-n2cccn2)c1)c1ccc2oc(Cc3ccccc3)nc2c1 11946711 YIESVYJJSYOCCO-UHFFFAOYSA-N 408.461 4.534 0 50 HJAA CCc1ccc(CNCc2cn(-c3ccccc3)nc2-c2ccc(OC)cc2F)nc1 12320479 WOKMBDCRCXLUSX-UHFFFAOYSA-N 416.500 4.934 0 50 HJAA O=C(Cc1cccc2ccccc12)NC[C@@H]1Cc2c(F)ccc(-c3ccncc3)c2O1 12455999 MWYXGRPAANIYFC-FQEVSTJZSA-N 412.464 4.703 0 50 HJAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4[C@@H](C)CCC[C@H]4C)c3n2)cc1 13482239 AJTBTGKIQPMDRG-OKILXGFUSA-N 414.456 4.746 0 50 HJAA O=C(/C=C/c1cccc2ccccc12)NC1CCN(Cc2nc3ccccc3[nH]2)CC1 170636114 RUXTXBGIQCOFEH-OUKQBFOZSA-N 410.521 4.510 0 50 HJAA CC[C@@H]1CN(CCC(=O)N2CCC[C@H]2c2nccs2)Cc2ccc(Cl)cc2O1 244715856 LDPZLSXXAAZIHS-MSOLQXFVSA-N 419.978 4.523 0 50 HJAA O=C(O)[C@@H]1C[C@H]2C[C@H]1[C@H]1[C@@H]2[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl 254518499 NYMAXICBMAYDRR-FBKLUOLQSA-N 410.939 4.805 0 50 HJAA Cc1cc(C)n(Cc2ccc(C(=O)N3CCCC[C@H]3CCc3ccccn3)cc2)n1 825285654 CTPNONYXRORSGO-DEOSSOPVSA-N 402.542 4.571 0 50 HJAA Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)C[C@@H](c1ccccc1)c1ccco1 952990181 LBEJEHOFXRSBIS-NRFANRHFSA-N 402.494 4.985 0 50 HJAA C[C@@H](CC(=O)N[C@@H](C(=O)N1CCCC1)c1ccccc1)c1ccc(C(F)(F)F)cc1 1875255568 FTYYLRYXZWFMPZ-HRAATJIYSA-N 418.459 4.679 0 50 HJAA C[C@@H](NC(=O)c1c[nH]cc1-c1cnn(-c2ccccc2)c1)c1cc(F)c(F)c(F)c1 1875256764 ILHIHCIKTPNOJB-CYBMUJFWSA-N 410.399 4.776 0 50 HJAA CC(C)c1ccc(-c2csc(N3CCCN(C(=O)c4ccncc4)CC3)n2)cc1 2325866621 SALSVKCOXMNAMF-UHFFFAOYSA-N 406.555 4.681 0 50 HJAA CCOC(=O)c1ccc(COC(=O)c2ccc(COc3ccccc3OC)cc2)cc1 992737 PKQJHGFSPZPIDC-UHFFFAOYSA-N 420.461 4.808 0 50 HJAA COc1ccc(-c2cc(=O)oc3cc(OCC(=O)c4ccc(F)cc4)ccc23)cc1 1184579 AKFAVVKWMGNQJZ-UHFFFAOYSA-N 404.393 4.869 0 50 HJAA biogenic COc1ccc(NC(=O)c2c(NC(=O)c3ccccc3F)sc3c2CCC3)cc1 1212532 SHPREHUAFZWHTE-UHFFFAOYSA-N 410.470 4.889 0 50 HJAA COc1ccc(C(=O)Nc2cc3nn(-c4ccc(C)cc4)nc3cc2C)cc1Cl 1217885 WXVAWADWADBGAH-UHFFFAOYSA-N 406.873 4.952 0 50 HJAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cccnc4Cl)c3n2)cc1 2485431 PEWOOKASKXSFCA-UHFFFAOYSA-N 413.815 4.943 0 50 HJAA CCc1cc(C(=O)OC)c(NC(=S)Nc2ccc(C)cc2OC(F)F)s1 2852350 AMTARDVYLTZALJ-UHFFFAOYSA-N 400.472 4.816 0 50 HJAA Cc1cc(NC(=O)c2ccc(C(=O)Nc3cc(C)c(O)c(C)c3)cc2)cc(C)c1O 4020301 VSLGOPWYWBWHIO-UHFFFAOYSA-N 404.466 4.836 0 50 HJAA CC1(C)C[C@H](NCc2cc3ccc(Cl)cc3n(CCc3ccccc3)c2=O)CCO1 11999142 KBKTXEOEJLIEHO-JOCHJYFZSA-N 424.972 4.945 0 50 HJAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1F)C1CCN(C2CCC2)CC1 12452320 XJPIMRXDQKDZKL-JOCHJYFZSA-N 400.563 4.835 0 50 HJAA COc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(Cl)ccc4OC)cc3n2)cc1 13894642 OIROZWXBPUMDHG-UHFFFAOYSA-N 422.872 4.652 0 50 HJAA O=C(N[C@@H](N1CCCCC1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1Cl 19227790 NMTANWAZEVQEEN-ZDUSSCGKSA-N 404.552 4.905 0 50 HJAA Cc1cc(Nc2ccccc2C(=O)O)nc(Nc2ccc(N3CCCCC3)cc2)n1 170621799 WOCBKNXKPPFANO-UHFFFAOYSA-N 403.486 4.961 0 50 HJAA CC[C@@H](NCc1cc2ccc(C)cc2nc1N1CCOCC1)c1nc(C)c(C)s1 952873304 UVZFJKRQXBOKGD-HXUWFJFHSA-N 410.587 4.694 0 50 HJAA O=C(OCc1nnc(Cc2ccccc2)o1)c1cc(-c2ccncc2)nc2ccccc12 1875263131 ZARZUQZDFGVHMW-UHFFFAOYSA-N 422.444 4.628 0 50 HJAA Clc1cccc(-c2noc(CN3CCOc4ccc(Br)cc4C3)n2)c1 1875302754 FXARZQAHWSPMJV-UHFFFAOYSA-N 420.694 4.547 0 50 HJAA O=C(N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1ccncc1F 2325736773 OHKCDZXRLQTZEV-FQEVSTJZSA-N 417.267 4.982 0 50 HJAA C[C@@]1(Cc2ccc(Cl)c(Cl)c2)CCCN1C(=O)Nc1cnn2cccnc12 2325818673 QKHKGBFLCPXCGJ-IBGZPJMESA-N 404.301 4.665 0 50 HJAA CC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cc4ccccc4o3)C2)c2cccc(=O)n21 2356157144 BXJXKNSWSXIXGN-DYXWJJEUSA-N 404.510 4.831 0 50 HJAA COc1ccc(-c2cc(=O)oc3cc(O[C@H](C(=O)O)c4ccccc4)ccc23)cc1 1184841 IENVCDYNUUMBRI-QHCPKHFHSA-N 402.402 4.673 0 50 HJAA biogenic COc1cc(C(=S)N2CCCCC2)ccc1OCC(=O)Nc1ccccc1Cl 2851229 QEZXOGDOQMYTRF-UHFFFAOYSA-N 418.946 4.528 0 50 HJAA CCc1cc(C(=O)OC)c(NC(=S)Nc2ccc(CN3CCCCC3)cc2)s1 2857756 JXXFFBVICXJWLC-UHFFFAOYSA-N 417.600 4.892 0 50 HJAA COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O 3864122 WJGWGNCAMCGDBK-LSDHHAIUSA-N 415.511 4.648 0 50 HJAA O=C(NCc1ccc(Cl)cc1Cl)c1ccc(I)cc1 4828589 JXCOIYGYROTANP-UHFFFAOYSA-N 406.050 4.528 0 50 HJAA Cc1cc(O)c(C2=Nc3ccccc3S[C@H](c3ccc4c(c3)OCO4)C2)c(=O)o1 5796929 OZGALNWXNJTTKM-FQEVSTJZSA-N 407.447 4.740 0 50 HJAA biogenic O=C(NC[C@H]1Cc2cccc(-c3ncccn3)c2O1)[C@@H](c1ccccc1)C1CCCC1 12100076 UUNQCTUJRISOTQ-GGAORHGYSA-N 413.521 4.537 0 50 HJAA Cc1nccn1-c1ccc(NC(=O)[C@H]2CCCN(Cc3cc4ccccc4o3)C2)cc1 12298771 JEHUPEDYXRCRIN-FQEVSTJZSA-N 414.509 4.778 0 50 HJAA O=C(CCc1ccccc1)N(Cc1cccnc1)CC1CCN(C2CCCC2)CC1 12304448 BCNLIUPJKVVXRJ-UHFFFAOYSA-N 405.586 4.698 0 50 HJAA Cc1cc(C)n(-c2cccc(CN(C)Cc3c[nH]nc3-c3ccc(F)cc3F)c2)n1 12445981 LHJHDRZMWGQFOP-UHFFFAOYSA-N 407.468 4.789 0 50 HJAA Fc1ccc(F)c(CN(CC2CCN(C3CCCC3)CC2)C[C@H]2CCCO2)c1F 12454748 WNMDDDHXYRSAHS-LJQANCHMSA-N 410.524 4.740 0 50 HJAA Cc1ncsc1CCC(=O)N1CCC[C@@H](C(=O)c2ccc3c4c(cccc24)CC3)C1 12755214 HVYDUMUHFOPYFT-LJQANCHMSA-N 418.562 4.757 0 50 HJAA N=C1NC(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)S1 15055936 PZBTUZBTNUVDDR-NVNXTCNLSA-N 423.719 4.820 0 50 HJAA CCN(CC)CC[C@]1(c2ccccc2)C(=O)N(N(C)Cc2ccco2)c2ccccc21 71767331 JDNYFONGMJCCCN-AREMUKBSSA-N 417.553 4.691 0 50 HJAA Cc1nc([C@@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2Cl)c2ccccc2F)no1 170627000 AIAUWYBEMVNRCG-INIZCTEOSA-N 419.243 4.825 0 50 HJAA COc1cccc([C@@H]2[C@@H](c3ccccc3)CCN2c2ncnc3c2ncn3C2CC2)c1 431423376 ULSHEFYAHROWET-FYYLOGMGSA-N 411.509 4.905 0 50 HJAA O=C(Nc1ccnn1-c1ccc(Br)cn1)c1cc(Cl)cc(Cl)c1 448545400 ZRWFZBLLCFBKPL-UHFFFAOYSA-N 412.074 4.589 0 50 HJAA CN(C)[C@H](CNC(=O)c1cc(-c2ccc(F)cc2)on1)c1ccc(C(C)(C)C)cc1 1775977604 ZTAMRFVSBDRDKE-OAQYLSRUSA-N 409.505 4.811 0 50 HJAA O=C1CCCN1Cc1ccccc1Cn1ccnc1-c1cccc(CC(F)(F)F)c1 1857692354 AOWWGVLMZVGETL-UHFFFAOYSA-N 413.443 4.826 0 50 HJAA CCC(=O)Nc1ccc(C(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)cc1 921692 WAHDEUBOYNDWJJ-UHFFFAOYSA-N 402.410 4.597 0 50 HJAA CCOc1ccc(NC2=C(Cl)C(=O)N(c3cc(Cl)ccc3Cl)C2=O)cc1 941295 OKDFKDPLOSPQLT-UHFFFAOYSA-N 411.672 4.828 0 50 HJAA CCOC(=O)CSc1ncnc2scc(-c3ccc(Br)cc3)c12 955561 JLYSVTJMBQAAFJ-UHFFFAOYSA-N 409.330 4.776 0 50 HJAA O=C(c1cn(CC(=O)N2CCc3ccccc3C2)c2ccccc12)C1CCCCC1 1073295 VSWVMYDXRVEKFE-UHFFFAOYSA-N 400.522 4.989 0 50 HJAA CCOC(=O)c1c(NC(=S)NCc2ccco2)sc(C)c1-c1ccccc1 1121148 WRQHESKFSNDMQL-UHFFFAOYSA-N 400.525 4.980 0 50 HJAA COc1ccc(C(=O)Nc2cccc(C(=O)OCc3ccc(C(C)=O)cc3)c2)cc1 1125016 JJXBBWGCWBONNE-UHFFFAOYSA-N 403.434 4.507 0 50 HJAA COc1ccc(Br)cc1C(=O)Nc1ccc2oc(-c3cccnc3)nc2c1 1145285 PDXFNITUJODEFE-UHFFFAOYSA-N 424.254 4.913 0 50 HJAA COc1ccc(/C=C2\N=C(c3cccc(F)c3)OC2=O)cc1OCc1cccc(F)c1 1192899 UCDHTJLUUWIWGC-JAIQZWGSSA-N 421.399 4.897 0 50 HJAA CCCCOc1ccc(-c2nc3s/c(=C\c4ccc(C(C)C)cc4)c(=O)n3n2)cc1 1816896 QIXMLESAKNHDMR-QNGOZBTKSA-N 419.550 4.668 0 50 HJAA CCCCOC(=O)c1c(N)n(-c2ccc(OCC)cc2)c2nc3ccccc3nc12 2482489 CSXROWNQMMTZIG-UHFFFAOYSA-N 404.470 4.512 0 50 HJAA Cc1c(C(=O)NC[C@@H]2Cc3cccc(-c4cccnc4)c3O2)[nH]c2ccc(Cl)cc12 12097635 AADKGSYYXZSJPT-SFHVURJKSA-N 417.896 4.925 0 50 HJAA S=C(Nc1ccc(Nc2ccccc2)cc1)N1CCN(Cc2ccccc2)CC1 19840871 OQLILGQMBAGPLX-UHFFFAOYSA-N 402.567 4.945 0 50 HJAA O=C(c1ccc2c(c1)OCO2)N(Cc1ccc(OCc2ccsc2)cc1)C1CC1 19885703 PPTLMRFFDWLEFB-UHFFFAOYSA-N 407.491 4.861 0 50 HJAA CC[C@@H](Oc1ccccc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 23379201 HMNAVMCMYZOWRJ-RUZDIDTESA-N 414.549 4.778 0 50 HJAA O=C(CSC(=S)N1CCCC1)N1N=C(c2cccs2)C[C@H]1c1ccccc1 33818249 SFUIEHCWFYMPPB-KRWDZBQOSA-N 415.609 4.540 0 50 HJAA O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)C1CCN(c2nccs2)CC1 95519216 QJYRBCRSDGLVLX-UHFFFAOYSA-N 404.495 4.806 0 50 HJAA CCCCc1ccc(NC(=O)CN2C(=O)C(c3ccccc3)=NC23CCCC3)cc1 169765598 SWDTZAYAUSASNJ-UHFFFAOYSA-N 403.526 4.570 0 50 HJAA CN(C(=O)c1csc(-c2cccc(C(F)(F)F)c2)n1)[C@@H]1[C@H]2CCO[C@@H]2C1(C)C 225409524 KMJFAIBCLOGSOU-BMFZPTHFSA-N 410.461 4.714 0 50 HJAA COc1ccc(NC(=O)C(=O)Nc2ccc(C(C)(C)C)cc2)cc1OC1CCCC1 782818572 UIMHRNHPKPUEDH-UHFFFAOYSA-N 410.514 4.891 0 50 HJAA O=C1Cc2cc(CCCC(=O)N3CC[C@@H](Cc4ccc(C(F)F)cc4)C3)ccc2N1 1875260546 FJSXLPXRLDUEBU-SFHVURJKSA-N 412.480 4.533 0 50 HJAA O=C(Nc1nc2ccc3scnc3c2s1)N[C@H]1CCc2ccc(F)c(F)c21 1875327855 NKBWJKMBQJTBTL-JTQLQIEISA-N 402.451 4.993 0 50 HJAA CC1=C(C(=O)Nc2ccc(F)c(F)c2)[C@H](c2cccc3ccccc23)NC(=S)N1 1139504 XIWUOAMUTNTBDG-FQEVSTJZSA-N 409.461 4.550 0 50 HJAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(C)c(C)c2)cc1Br 1174587 MNQZAAYHSLGRCO-UHFFFAOYSA-N 407.333 4.591 0 50 HJAA COc1ccccc1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3o2)ccc1C 2979186 KCVVFDDMPJRHSZ-UHFFFAOYSA-N 417.490 4.939 0 50 HJAA CCN(CC)CCn1c(=N)n(CCOc2ccc(Cl)cc2Cl)c2ccccc21 4821096 UDSOWXUMLKEPCZ-UHFFFAOYSA-N 421.372 4.650 0 50 HJAA O=C(CSc1ccccn1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1F 11820883 PVTHGVKIOUEMHD-DEOSSOPVSA-N 417.509 4.968 0 50 HJAA COc1cccc(CNCc2cn(-c3ccccc3)nc2-c2ccc(OC)cc2F)c1 11955437 ONJNJSCUNWOGEQ-UHFFFAOYSA-N 417.484 4.985 0 50 HJAA CC(C)c1nc2cc(C(=O)N3CCC(c4nc5cc(F)ccc5[nH]4)CC3)ccc2o1 12298263 NQHOWSATLVNNPM-UHFFFAOYSA-N 406.461 4.986 0 50 HJAA O=C(C1CCN(Cc2c[nH]nc2-c2ccc(-c3ccccc3)cc2)CC1)N1CCCC1 12441435 QQFCNTXHCLJCMK-UHFFFAOYSA-N 414.553 4.578 0 50 HJAA CCc1ccc(CN2CCC[C@H](CNC(=O)C3(c4ccc(Cl)cc4)CC3)C2)o1 12474377 IOYWFVPZQXXAPP-QGZVFWFLSA-N 400.950 4.555 0 50 HJAA CCNC(=O)c1ccc(-c2cccc3c2sc2ccccc23)nc1N1CCOCC1 14882697 MVNKHDFMBLWTTQ-UHFFFAOYSA-N 417.534 4.703 0 50 HJAA O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3cccc4cnccc34)N3CCC[C@@]123 14957701 INPKDKJFQQHZJS-QXWFJRNPSA-N 417.940 4.826 0 50 HJAA OCC1CCN(Cc2cc3ccc(Cl)cc3nc2OCCc2ccccc2)CC1 15005802 MKVJIVKLJPAFEW-UHFFFAOYSA-N 410.945 4.714 0 50 HJAA CCC[C@@H](C)n1[nH]c(=O)c2c1N=C(O)CS[C@@H]2c1ccc(Br)cc1 18128293 LITJDAMZUQFAPD-MEBBXXQBSA-N 410.337 4.724 0 50 HJAA Cc1ccc([C@H]2Cn3nnc(-c4nc(-c5cccc(Cl)c5)no4)c3CO2)c(C)c1 169758518 YXKBABRZOIYZBT-GOSISDBHSA-N 407.861 4.537 0 50 HJAA Cc1noc(C)c1CCNC(=O)N1CCC(c2nc3cc(Cl)ccc3s2)CC1 170623047 MKXFNCUUDAHAKY-UHFFFAOYSA-N 418.950 4.686 0 50 HJAA C[C@H](Sc1nnc(-c2ccccc2Cl)n1C)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 240465899 GBFFUCHKVKZINZ-VWPFQQQWSA-N 406.983 4.557 0 50 HJAA COc1ccccc1-c1ncc(CN2CCC[C@H]2c2ccc(CN(C)C)cc2)cn1 1506416392 FRUUSYLJTPDVRD-QHCPKHFHSA-N 402.542 4.551 0 50 HJAA Cc1cc(C(=O)CN(C)C2(CCO)CC2)c(C)n1C(c1ccccc1)c1ccccc1 1875357519 KHTZVSOWRIHGNY-UHFFFAOYSA-N 416.565 4.772 0 50 HJAA CCOC(=O)c1c(NC(=O)CSc2ccc(Cl)cc2)sc(C(C)=O)c1C 686714 BZZDRFADUYMRQY-UHFFFAOYSA-N 411.932 4.820 0 50 HJAA O=C(O)c1ccccc1C(=O)Nc1nc(-c2ccc(Br)cc2)cs1 1514487 FWVNSMLLLAGPBW-UHFFFAOYSA-N 403.257 4.523 0 50 HJAA COc1cc(OC)c(CN2CCc3c([nH]c4ccccc34)C2)cc1Br 4990410 DGUPKONDRZCVTL-UHFFFAOYSA-N 401.304 4.506 0 50 HJAA Cc1cccc(-n2ccnc2CN2CCC[C@](CO)(Cc3cccc(Cl)c3)C2)c1 12307278 URXBIDQDVBWGIT-DEOSSOPVSA-N 409.961 4.651 0 50 HJAA CCCCn1cnc2sc3c(c2c1=O)CC[C@H](NCc1cccc(Cl)c1)C3 14879093 OJEULEXEKSDBSZ-INIZCTEOSA-N 401.963 4.559 0 50 HJAA COc1ccc(CN2CCC[C@@H](c3[nH]ncc3-c3c(F)cccc3F)C2)c(F)c1 14985788 IGMCZKVDMFRXFZ-OAHLLOKOSA-N 401.432 4.882 0 50 HJAA O=C(Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccc2c(c1)OCCO2 15723458 BIZMTQQQQQDIHV-UHFFFAOYSA-N 408.841 4.616 0 50 HJAA COc1cccc(C2=NN(C(C)=O)[C@H](c3cc4cccc(OC)c4nc3Cl)C2)c1 170615386 TXQKSTWYTOGODC-IBGZPJMESA-N 409.873 4.603 0 50 HJAA CCc1c(C(F)(F)F)noc1NS(=O)(=O)c1ccc(SC(F)(F)F)cc1 253429618 UALAJWYXDPLBSA-UHFFFAOYSA-N 420.356 4.669 0 50 HJAA Cc1nn(C)c(C)c1/C=C1\C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@H]1O 253508420 IFDSJTUAVYQLDO-YPFQMOCCSA-N 412.618 4.795 0 50 HJAA Cc1nn(C)c(C)c1/C=C1\C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O 1857525343 RPEZSVJLASPKQK-KWKMOYQYSA-N 410.602 4.715 0 50 HJAA CN(C)C(=O)c1ccc(/C=C2/N=C(c3ccc(Oc4ccccc4)cc3)OC2=O)cc1 1875322907 MXULBIHAJCBGSO-CJLVFECKSA-N 412.445 4.525 0 50 HJAA CN(CC/C=C1/c2ccccc2COc2ccccc21)c1cc2c(O)ncnc2cn1 2325824415 AEKNMVAUOJHVSM-GRSHGNNSSA-N 410.477 4.581 0 50 HJAA Cn1ncc(C(=O)N[C@@H]2CCc3c(Cl)cc(Cl)cc32)c1Cc1ccccc1 2325840848 TUNHWVYIHTYFKT-LJQANCHMSA-N 400.309 4.735 0 50 HJAA COC(=O)c1cc(CSc2nc(O)c3ccc(Cl)cc3n2)c(Cl)s1 2325863415 IYNSJAGWJUHYHC-UHFFFAOYSA-N 401.296 4.783 0 50 HJAA COC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc12 944135 RTSBUHMDVHJEEO-UHFFFAOYSA-N 401.484 4.626 0 50 HJAA COc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2C)c1 1000797 OGCDYEWLRWNXMP-UHFFFAOYSA-N 417.490 4.939 0 50 HJAA COc1cc(CO)cc(I)c1OCc1cccc2ccccc12 1140465 GNYZWZIACWFRGT-UHFFFAOYSA-N 420.246 4.524 0 50 HJAA Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Cl)c(Cl)c3)C2=O)c1 1166013 MTVFXEUVSDCKNZ-SXGWCWSVSA-N 421.305 4.977 0 50 HJAA Cc1ccc(C(=O)[C@H](NC(=O)c2ccco2)Nc2cc(Cl)ccc2Cl)cc1 1182414 NTBXOBZPQDLMNF-IBGZPJMESA-N 403.265 4.946 0 50 HJAA CCOc1cc(/C=C2\SC(=O)N(CC)C2=O)ccc1OCc1ccc(F)cc1 1182776 KMKRVKCKCKAJQZ-UNOMPAQXSA-N 401.459 4.860 0 50 HJAA O=S(=O)(c1ccccc1)c1ccc(COc2ccc(Br)cc2)cc1 2845096 GXTSTJZAIQYWRW-UHFFFAOYSA-N 403.297 4.861 0 50 HJAA CC(C)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1 2916482 BDDCXNJRAQUEFK-OAHLLOKOSA-N 401.304 4.564 0 50 HJAA CCCn1ncc(CN2CCC[C@@H](C(=O)c3ccc4cc(OC)ccc4c3)C2)c1C 12192948 GADWXYQRYAOHRZ-JOCHJYFZSA-N 405.542 4.858 0 50 HJAA CO[C@@H]1CCCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)C1 12314743 NQQKNZIEIGSCIB-JOCHJYFZSA-N 401.510 4.955 0 50 HJAA CC(=O)c1ccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)C2CCCC2)O3)s1 14951890 RMKWHNYJCFAVDY-MRXNPFEDSA-N 403.931 4.881 0 50 HJAA COc1ccc(NC(=O)/C(=C/c2ccc(F)cc2)NC(=O)c2ccccc2Cl)cc1 15775577 HWGFKQFETJFFAP-STZFKDTASA-N 424.859 4.897 0 50 HJAA O[C@@H](CN1CCN(c2ccc(Cl)cc2)CC1)Cn1c2ccccc2c2ccccc21 19848535 INWRMIQYDWMJCZ-NRFANRHFSA-N 419.956 4.631 0 50 HJAA CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1cc(Cl)cc(Cl)c1 138608335 NOFYQGPZJZWBEC-UHFFFAOYSA-N 405.289 4.501 0 50 HJAA in-vitro CCOc1ccc(C2=NN3[C@H](c4ccccc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 239284856 CEWBLLUBUURYNV-VWNXMTODSA-N 404.897 5.981 0 50 HJAA COc1ccc(-c2csc(N3N=C4CC[C@H](C)C[C@@H]4[C@]3(O)C(F)(F)F)n2)cc1 248248475 NXFZJPXBYCSWAD-MIUNTBIASA-N 411.449 4.682 0 50 HJAA O=C(N[C@@H]1CC[C@@H](Cc2ccccc2)C1)N(Cc1cccc(O)c1)[C@H]1CC[C@H](O)CC1 1469847656 RZAJTVZDCFYVCJ-IGABQKFOSA-N 422.569 4.619 0 50 HJAA CC(C)c1nc(C(=O)N2CCC[C@@]3(CCc4cnc(-c5ccccc5)nc43)C2)cs1 1704337776 DKFITRWUXIEQNQ-XMMPIXPASA-N 418.566 4.844 0 50 HJAA CC[C@@H](Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)N[C@H](C)c1ccccc1 659434 NJLGAXDJIAJNGO-DNVCBOLYSA-N 419.554 4.748 0 50 HJAA C[C@H]1S[C@]2(C(=O)Nc3ccccc32)N(c2ccc(Oc3ccccc3)cc2)C1=O 1060797 UHUUJICAINTWHD-IQMFZBJNSA-N 402.475 4.752 0 50 HJAA CCn1cc([C@H](C)NC(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)c(C)n1 6395863 SELZZUYOZXLBMV-AWEZNQCLSA-N 419.916 4.966 0 50 HJAA COC(=O)c1ccc(-c2nc(CN3CCCC[C@@H]3CCc3ccccn3)c(C)o2)cc1 11661834 SRBKNHAWHLPDFT-JOCHJYFZSA-N 419.525 4.819 0 50 HJAA CC(C)=CCC[C@@H](C)CN1CCC([C@]2(C)NC(=O)N(Cc3ccsc3)C2=O)CC1 11982366 GLEJYVCCZFESKV-JPYJTQIMSA-N 417.619 4.653 0 50 HJAA COc1ccccc1CNc1ncnc2sc(C(=O)N3CCCC[C@H]3C)c(C)c12 12079863 SRQYLVLBWLQZLE-CQSZACIVSA-N 410.543 4.635 0 50 HJAA COc1cccc(CNCC[C@@H]2CCC(=O)N2Cc2ccc(C(F)(F)F)cc2F)c1 12150206 SUINHIZQGAVYKW-SFHVURJKSA-N 424.438 4.524 0 50 HJAA O=C(CCCc1ccc(Cl)cc1)N1CCC[C@](CO)(Cc2ccc(F)cc2F)C1 12194899 SQBHANVARVGCOK-QHCPKHFHSA-N 421.915 4.785 0 50 HJAA O=C(NCCC1=CCCCC1)c1ccccc1OC1CCN(Cc2ccccn2)CC1 12318522 PHEXRGUEGHKRPY-UHFFFAOYSA-N 419.569 4.745 0 50 HJAA Fc1ccc2[nH]c(C3CCN(c4nncc(-c5cccc(Cl)c5)n4)CC3)nc2c1 12446633 IZANPNMCQQFWEY-UHFFFAOYSA-N 408.868 4.591 0 50 HJAA COc1ccccc1OC1CCN(Cc2nc(-c3cc(F)ccc3F)oc2C)CC1 12587619 OROYRKDBQOZVHO-UHFFFAOYSA-N 414.452 4.980 0 50 HJAA CC(C)n1cc(CN(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)cn1 55108414 NRMTUZVNXHHWJT-HSZRJFAPSA-N 409.622 4.906 0 50 HJAA O=C1C[C@H](c2ccc3c(c2)OCO3)c2c(ccc3c(=O)c(-c4ccccc4)coc23)O1 253399107 COVLHCYLUSZDAA-QGZVFWFLSA-N 412.397 4.630 0 50 HJAA biogenic C[C@H]1Sc2ccc(C(=O)NCc3ccc(OC4CCCCC4)cc3)cc2NC1=O 303108026 NDSJFQWHCMTIDT-OAHLLOKOSA-N 410.539 4.761 0 50 HJAA CC(C)(C)c1ccc(C(=O)N2CCO[C@@H](CN3CCCC3)[C@@H]2c2ccccc2)cc1 1857711656 BOTLVXSRUREAIQ-ZEQRLZLVSA-N 406.570 4.662 0 50 HJAA COc1cc(NC(=O)COc2ccccc2C)ccc1NC(=O)c1ccccc1Cl 1141078 YQPNUDMJLNLZGM-UHFFFAOYSA-N 424.884 4.927 0 50 HJAA COc1cc(NC(=O)COc2ccc(Cl)cc2C)ccc1NC(=O)c1ccco1 1217376 HJBXFSXTUPCVLM-UHFFFAOYSA-N 414.845 4.520 0 50 HJAA Cc1cccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)c1 1219291 MRCSSDUPEDTNMV-UHFFFAOYSA-N 422.550 4.952 0 50 HJAA CCC(=O)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@@H]1c1ccc(Br)cc1 4205925 NFJOKOXIFQRDMH-UTKZUKDTSA-N 413.315 4.718 0 50 HJAA O=C(c1cn(C(c2ccccc2)c2ccccc2)nn1)N1CCCC[C@H]1c1ccccn1 11938630 KEMSIZVNNJUSHB-DEOSSOPVSA-N 423.520 4.678 0 50 HJAA O=C(Nc1cccc(-c2cscn2)c1)C1CCN(Cc2cc(F)cc(F)c2)CC1 12437836 PXKAMWQKJHKYDS-UHFFFAOYSA-N 413.493 4.939 0 50 HJAA OC1(c2ccc(Br)cc2)CCN(Cc2cccc(C(F)(F)F)c2)CC1 23282748 RMLCBASKTVTPTL-UHFFFAOYSA-N 414.265 4.952 0 50 HJAA CCCCn1c(=O)c(C(=O)Nc2nc3ccc(C)cc3s2)c(O)c2ccccc21 100658435 YJZJGJQGDXXPQN-UHFFFAOYSA-N 407.495 4.678 0 50 HJAA C[C@@H](c1cc2ccccc2o1)N(C)S(=O)(=O)c1cc(F)ccc1Br 435231515 WTNGPIUZIJGNCW-NSHDSACASA-N 412.280 4.716 0 50 HJAA COc1ccc2c(c1)CN(C(=O)c1cc(-c3ccco3)[nH]n1)[C@@H](C1CCCCC1)C2 1875340495 DVYZQIDLCBATDS-JOCHJYFZSA-N 405.498 4.826 0 50 HJAA COc1ccc(-c2noc(COC(=O)Cc3cc4c(ccc5ccccc54)o3)n2)cc1 2325852551 KSCPSJDPNZNMBW-UHFFFAOYSA-N 414.417 4.931 0 50 HJAA Cc1cc(C(=O)N2CCC(c3cc(-c4ccccc4Cl)n[nH]3)CC2)nn1C(F)F 2356148247 NMCDBPVFPOSLMR-UHFFFAOYSA-N 419.863 4.650 0 50 HJAA COc1cc(Br)c(Cc2nccc3cc(OC)c(OC)cc23)cc1OC 643567 GNISQRLHNWXBIE-UHFFFAOYSA-N 418.287 4.623 0 50 HJAA biogenic,in-vitro Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)C2CCCCC2)cc1 1143098 PJYAZESNVLPYCA-UHFFFAOYSA-N 414.571 4.574 0 50 HJAA O=C1C[C@@H](Sc2nc3ccccc3s2)C(=O)N1c1ccccc1C(F)(F)F 1185749 KHOOLLWTNUNTPQ-CQSZACIVSA-N 408.426 4.739 0 50 HJAA CCCCC(=O)Nc1ccc(C(=O)Nc2nnc(CCc3ccccc3)s2)cc1 2853708 FEZQEQMQEYIXRM-UHFFFAOYSA-N 408.527 4.704 0 50 HJAA COc1ccc([C@H]2[C@H](Oc3ccccc3)C(=O)N2c2cc(C)ccc2C)cc1OC 4182863 FJBMCTBJPTYACH-ZEQRLZLVSA-N 403.478 4.856 0 50 HJAA c1ccc(CN2CCN(c3nc(NC4CCCCC4)c4ccccc4n3)CC2)cc1 4808618 MYDPSOFYTVXHMI-UHFFFAOYSA-N 401.558 4.697 0 50 HJAA Cc1noc(C)c1Cc1ccc(C(=O)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)o1 8782541 QWTQAOSNBWLHLH-UHFFFAOYSA-N 422.460 4.728 0 50 HJAA Cc1ccccc1CN1CCC(CN(C[C@H]2CCCO2)C(=O)c2ccc(F)cc2)CC1 11956980 FKAZWANYURWXTE-RUZDIDTESA-N 424.560 4.668 0 50 HJAA O=C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CCN1Cc1cccc(Cl)c1 12245895 VZTCKDDBHZRPAO-UHFFFAOYSA-N 418.924 4.882 0 50 HJAA O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(C[C@@H]2CC=CCC2)CC1 12749498 PZEVPANMIDDNAC-JOCHJYFZSA-N 406.574 4.838 0 50 HJAA Cc1ccc([C@@H]2SC[C@@H]3C(=O)N(c4cc(C)ccc4OC(F)F)C(=S)N32)cc1 20606384 CXJBLOKRKAHSDA-QAPCUYQASA-N 420.506 4.653 0 50 HJAA Cc1nn(C)c(C)c1/C=C1\C[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O 38204646 LLACSJNGOUDMMQ-MVCXGTFTSA-N 408.586 4.923 0 50 HJAA COCCNc1nc(CN2CCCC[C@@H]2c2nccs2)nc2ccc(Cl)cc12 64024059 ITOCOHVJWVSHOD-QGZVFWFLSA-N 417.966 4.525 0 50 HJAA COc1ccc(-c2nc3c(C)cccc3cc2CN(C)Cc2cc[nH]n2)cc1OC 72425701 GDCIPWVUIVHDAD-UHFFFAOYSA-N 402.498 4.583 0 50 HJAA CC(=O)Nc1cccc(CN[C@H](Cc2ccccn2)c2ccc(Br)cc2)c1 170669379 IHYBLEAZTBDJCN-JOCHJYFZSA-N 424.342 4.876 0 50 HJAA COc1ccccc1[C@@H]1[C@H](c2nc(CC3CC3)no2)CCC(=O)N1c1ccc(C)cc1 904610773 FSLFPSBMSQKLIJ-HYBUGGRVSA-N 417.509 4.991 0 50 HJAA O=C(CN1CC=C(c2cncc(F)c2)CC1)N1c2ccccc2CCc2ccccc21 2325748900 QZDQKQUNAIFWGD-UHFFFAOYSA-N 413.496 4.773 0 50 HJAA O=C(COc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1)Nc1ccccc1 953522 NCNQDLZOLQDLEM-UHFFFAOYSA-N 414.383 4.975 0 50 HJAA COc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c1C 1162313 NRJJEJWHUUEQPO-UHFFFAOYSA-N 400.356 4.982 0 50 HJAA COc1ccc(Br)cc1/C=C/C(=O)Nc1cccc(NC(=O)C(C)C)c1 1165438 COOANKARXPMFSX-JXMROGBWSA-N 417.303 4.704 0 50 HJAA CCOC(=O)C1(C[C@H]2CCCCO2)CCN(Cc2cccc(C(F)(F)F)c2)CC1 11700162 WYMLFKMVVWTZBB-LJQANCHMSA-N 413.480 4.810 0 50 HJAA Cc1cc2cc(C(=O)N3CCc4ccc(NC(=O)c5ccncc5)cc4C3)ccc2o1 12027000 UQEKIDFEWOSPAO-UHFFFAOYSA-N 411.461 4.587 0 50 HJAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN([C@@H](C)Cc2cccc(C)n2)CC1 12303152 POPPUXDCGQUIIP-IBGZPJMESA-N 414.977 4.862 0 50 HJAA CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1CNCCC1=CCCCC1 19145025 DPAYXHKDGAYTNO-UHFFFAOYSA-N 402.542 4.587 0 50 HJAA CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H](C(F)(F)F)CN2C(=O)OC(C)(C)C 97463380 JYEHSLBGFOUCEE-CYBMUJFWSA-N 408.461 4.575 0 50 HJAA CCn1cc(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)c(C)n1 147164024 KQSUPNWTORYXDA-NEAKNINRSA-N 412.618 4.969 0 50 HJAA Cc1ccc([C@@](O)(Cc2noc(-c3ccc4ccc(Cl)cc4n3)n2)C(F)(F)F)o1 763308460 AQONYRWVUJIICC-SFHVURJKSA-N 423.778 4.832 0 50 HJAA C[C@@H]([C@@H]1[C@H](O)C[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC[C@@H](C)CN1 1848443609 IRRHFODGOMSPEE-HDMFOAQDSA-N 415.662 4.921 0 50 HJAA Cc1cncc(N(Cc2ncc[nH]2)C(=O)c2cc(-c3ccc4ccccc4c3)[nH]n2)c1 1875332282 SMJFZMSEWVDCKP-UHFFFAOYSA-N 408.465 4.503 0 50 HJAA COC(=O)c1cccc(COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)c1 2084329494 STAXKOQXFSFYDC-UHFFFAOYSA-N 402.402 4.531 0 50 HJAA O=C(OCc1ccccc1)c1ccc(Cc2ccc(C(=O)OCc3ccccc3)[nH]2)[nH]1 641950 TXMGFEIZCHXKOY-UHFFFAOYSA-N 414.461 4.648 0 50 HJAA O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)cc1)c1ccccc1 752011 RMFVOAYUDNKBRS-UHFFFAOYSA-N 410.886 4.828 0 50 HJAA CC1=C(C(=O)OCCC(C)C)[C@H](c2ccc(OCc3ccccc3)cc2)NC(=O)N1C 817964 OPNPEQFJVYSJDH-QHCPKHFHSA-N 422.525 4.825 0 50 HJAA COc1ccccc1[C@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1 1206384 ZLELQFMHEPWTLC-JOCHJYFZSA-N 411.548 4.799 0 50 HJAA COc1ccc2nc(N(Cc3cccnc3)C(=O)CCc3ccccc3)sc2c1 4273171 VWHDBUKJGONIOB-UHFFFAOYSA-N 403.507 4.866 0 50 HJAA CCN1CCN(c2ccc(NC(=O)c3cccc(OCc4ccccc4)c3)cc2)CC1 4998457 ATNCWBFLPBFIPS-UHFFFAOYSA-N 415.537 4.660 0 50 HJAA O=S(=O)(c1ccc(Br)cc1)N(Cc1ccc(F)cc1)Cc1ccco1 16293608 OCRDFJNOWLVBSJ-UHFFFAOYSA-N 424.291 4.572 0 50 HJAA O=C(c1ccc2ncsc2c1)N1CCC[C@H](c2[nH]ncc2Cc2ccccc2)C1 77542047 KOYGVUDVMCLRRF-SFHVURJKSA-N 402.523 4.630 0 50 HJAA CC(C)(C)c1ccc(Oc2ccc(NC(=O)[C@@H]3[C@H]4C[C@H]5OC(=O)[C@@H]3[C@H]5C4)cc2)cc1 239412501 SUBGWVVPOYQJTR-WZXYAWANSA-N 405.494 4.913 0 50 HJAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4Cc5c(c(C)nn5C(C)=O)[C@@]4(C)CC[C@H]32)C1 252693503 DLCTVKXJNPOKCT-DTBQZZNTSA-N 412.574 4.840 0 50 HJAA biogenic Cc1cncc(CCCOC(=O)/C=C/c2cccc(OCc3csc(C)n3)c2)c1 2325740041 RYLQTAVYHROXMM-CMDGGOBGSA-N 408.523 4.923 0 50 HJAA O=C(NCc1ccc(CNC(=O)c2cccc(Cl)c2)cc1)c1cccc(Cl)c1 695628 CXVOCTGCPNLSOM-UHFFFAOYSA-N 413.304 4.853 0 50 HJAA CC(C)c1nnc(NC(=O)COc2ccc(Br)cc2C(C)(C)C)s1 943884 PBAJSOVCYJVBQV-UHFFFAOYSA-N 412.353 4.739 0 50 HJAA CCOC(=O)c1c(NC(=S)N2C[C@@H](C)O[C@H](C)C2)sc(C)c1-c1ccccc1 2856710 DVHUOGLTOBBELA-ZIAGYGMSSA-N 418.584 4.706 0 50 HJAA CN1CCN(c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2Cl)CC1 4811077 HTQGTJJXAZARDR-UHFFFAOYSA-N 419.956 4.862 0 50 HJAA Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)n2nnc3ccccc32)cc1 4872704 FIOWVHUMECJJFP-NXVVXOECSA-N 405.461 4.946 0 50 HJAA CC(C)(C)c1ccc(-n2ncc3c2CCC[C@H]3NC(=O)CCc2ccccn2)cc1 11821054 HUFOAORVFZTIBH-JOCHJYFZSA-N 402.542 4.691 0 50 HJAA CCN(Cc1ccccc1)C(=O)CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1 11839103 HAWUJDSUQJPBTA-HHHXNRCGSA-N 414.549 4.860 0 50 HJAA O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCN(C/C=C/c2ccccc2)CC1 19760287 RQBVCMRXOPLUHF-WUZDHUPESA-N 401.337 4.864 0 50 HJAA CCOC(=O)Cn1nc(C)c2c(C(F)F)cc(-c3ccc(Br)cc3)nc21 20603154 FQZCAMQBHMDSLA-UHFFFAOYSA-N 424.245 4.670 0 50 HJAA CCn1cc(-c2cc(C(F)(F)F)c3c(-c4ccc5c(c4)OCO5)noc3n2)cn1 20616853 CHLQKZJLXYBQEY-UHFFFAOYSA-N 402.332 4.521 0 50 HJAA CC1=C(C)[C@@]2(C)N(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@@]1(C)C(=O)C2(C)C 100818075 RJSPLZUDWDKBBQ-FGZHOGPDSA-N 408.539 4.852 0 50 HJAA Cc1nc(SC(F)(F)F)sc1CC(=O)N[C@H](c1ccccc1)c1ccncc1 241897235 TWVDCPGKMWRYKA-QGZVFWFLSA-N 423.485 4.907 0 50 HJAA C[C@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)N[C@@H]1CCCC[C@H]1C 247982869 HZLFPOLILMWHIK-GBIKHYSHSA-N 420.888 4.577 0 50 HJAA Cc1ccc(S(=O)(=O)c2nc(-c3ccc(Cl)cc3Cl)oc2N(C)C)cc1 588936 ONJZVEMYTSISIJ-UHFFFAOYSA-N 411.310 4.856 0 50 HJAA O=c1c2cnn(-c3ccccc3)c2nc(-c2cccs2)n1-c1cccc(Cl)c1 752769 KRJXVXQUSNDVBO-UHFFFAOYSA-N 404.882 4.953 0 50 HJAA aggregator CCc1cccc(CC)c1NC(=O)COc1ccc(C(=O)NCc2ccccc2)cc1 954929 LNPLVZXVFIZGKF-UHFFFAOYSA-N 416.521 4.759 0 50 HJAA O=C(COc1ccc(Cl)cc1Cl)Nc1ccccc1I 1230194 WTRIWAZBEPZQSS-UHFFFAOYSA-N 422.049 4.616 0 50 HJAA COc1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)c(OC)c1 2848208 ACLPBZOGRNOISW-UHFFFAOYSA-N 422.319 4.781 0 50 HJAA Cc1ccc(-c2nnc(SCC(=O)NC(C)(C)C)nc2-c2ccc(C)cc2)cc1 3033898 KIXCZNPUBTWQGR-UHFFFAOYSA-N 406.555 4.829 0 50 HJAA COc1cccc([C@@H]2Nc3c(C(=O)O)cccc3[C@H]3c4ccccc4C[C@@H]23)c1OC 4458475 REQDACGXRQSKGJ-LSWJPFSZSA-N 401.462 4.873 0 50 HJAA COc1ccc(-c2c[n+]3c(n2-c2ccc(SC(F)F)cc2)CCC3)cc1OC 5570215 HYCZZLBCUZPXFN-UHFFFAOYSA-N 403.474 4.710 0 50 HJAA Cc1nc(N2CCC(N[C@@H](C)Cc3ccsc3)CC2)nc2cc3c(cc12)CCC3 11910955 FEGJJEKREWVVJK-INIZCTEOSA-N 406.599 4.678 0 50 HJAA OCCOc1ccc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2ccc(F)cc2)cc1 14974697 FCNHKCUCKDHVJU-AREMUKBSSA-N 416.496 4.826 0 50 HJAA C[C@@H]1CCCCN1C(=O)c1cc(-c2cccc3ccsc23)cc(-n2cnnn2)c1 14986389 RXWGWZMOEQXBRW-OAHLLOKOSA-N 403.511 4.559 0 50 HJAA CC[C@@H]1CCc2c(sc(NC(=O)CCCC(=O)O)c2C(=O)Nc2ccccc2)C1 17090020 MNSUPMPKCFXPAN-CQSZACIVSA-N 414.527 4.709 0 50 HJAA Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)N[C@H](C)c3cnn(C)c3C)cc12 20615764 HRAIZPUMOCPNSQ-QGZVFWFLSA-N 400.526 4.839 0 50 HJAA CC(C)[C@](C)(NC(=O)CCCc1nc(C2CC2)no1)c1ccc(Br)cc1 170611483 GLQKIBZNJRGTKA-FQEVSTJZSA-N 420.351 4.720 0 50 HJAA CC(C)C[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2ON1c1ccccc1 226986080 FNBXZQRPOLLYGF-CEXWTWQISA-N 419.308 4.718 0 50 HJAA O=C(Nc1ccc2nc([C@@H]3CCCO3)[nH]c2c1)[C@@H]1C[C@H]1c1cc(F)c(F)c(F)c1 463575517 DYBBXGOCTHYWFY-JCGVRSQUSA-N 401.388 4.574 0 50 HJAA C[C@@H](OC(=O)c1cccc(C(N)=O)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 733710269 QFWRPJMLUQUBTI-SECBINFHSA-N 405.294 4.741 0 50 HJAA C[C@@H](N[C@@H]1CCCc2c1cnn2Cc1ccccc1)c1ccc2c(c1)C(C)(C)C(=O)N2 1319193241 ZDBSXADCARFQAW-VGOFRKELSA-N 414.553 4.889 0 50 HJAA CC[C@H](C(=O)Nc1nnc(SC(C)C)s1)n1cc(C(C)=O)c2ccccc21 1506411041 GVUHDYPGIMGATO-OAHLLOKOSA-N 402.545 4.786 0 50 HJAA CC(C)Oc1ccc(CN2C[C@@H](O)[C@H](Cc3ccc4ccccc4n3)C2)cc1Cl 1529189153 IQRYRUXPDYYJRV-AUSIDOKSSA-N 410.945 4.711 0 50 HJAA C[C@H]1CNCC[C@@H]1N(C)C(=O)c1ccc(Oc2ccc(Oc3ccccc3)cc2)nc1 1875343225 GFTVEECSENOWEC-MBSDFSHPSA-N 417.509 4.736 0 50 HJAA CN1CCOc2ccc(-c3nc(C4CCCC4)nn3Cc3cc(F)ccc3F)cc21 1875348839 DOAHGWLMSWMVMZ-UHFFFAOYSA-N 410.468 4.758 0 50 HJAA O=C(Nc1cccc(SC(F)F)c1)C(=O)N1CCC[C@@H]1c1cc(F)ccc1F 2325818530 HOENLVNYTRKGEV-MRXNPFEDSA-N 412.408 4.582 0 50 HJAA O=C(Nc1ccccc1)c1cc(S(=O)(=O)Nc2cccc(F)c2)ccc1Cl 808539 XBOXQAJFRDMQLJ-UHFFFAOYSA-N 404.850 4.532 0 50 HJAA CCC1=NN(C(=O)c2ccc(Cl)cc2)[C@@](O)(c2ccc(Br)cc2)C1 840547 NCYASVIJQAJRRH-SFHVURJKSA-N 407.695 4.560 0 50 HJAA Cc1c(Cl)cccc1NC(=O)c1ccc(OCC(=O)NC2CCCCC2)cc1 953519 YGDIODGWBVPZRL-UHFFFAOYSA-N 400.906 4.728 0 50 HJAA CCN(CC)C(=O)CSc1nnc(SCc2cccc3ccccc23)s1 1088223 BNWXICCBUHCOKF-UHFFFAOYSA-N 403.598 4.944 0 50 HJAA COC(=O)Cc1c(C)c2cc(Cl)c(OCc3ccccc3Cl)cc2oc1=O 1119319 HLUGLYIGPVLCDE-UHFFFAOYSA-N 407.249 4.703 0 50 HJAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(Br)cc1 1181623 AZNOFIWMXGSXQZ-UHFFFAOYSA-N 415.312 4.738 0 50 HJAA O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(F)c1 2585884 ZZERQNLGPZUNLM-QFIPXVFZSA-N 405.425 4.880 0 50 HJAA in-vitro O=C(NC(=S)Nc1ccc2oc(-c3cccnc3)nc2c1)c1cccc(Cl)c1 2982079 FZKRDLGBBWFQQS-UHFFFAOYSA-N 408.870 4.670 0 50 HJAA C[C@@H](CC(F)(F)F)N1CCC(Oc2cccc(C(=O)NCc3ccccc3)c2)CC1 11753668 MJMMOLQVEVYWLQ-KRWDZBQOSA-N 420.475 4.801 0 50 HJAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)C3(c4ccccc4)CC3)C2)c(C)c1 11874579 JKVQGKQHVKQIJF-HXUWFJFHSA-N 420.553 4.693 0 50 HJAA O=C(c1cc(COc2cccc3cnccc23)on1)N1CCCC[C@H]1c1ccccn1 11938370 QGJLWBWXUXTMKI-QFIPXVFZSA-N 414.465 4.564 0 50 HJAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN([C@@H]2CCSC2)CC1 12034223 DNSTVENCJDZHOE-NHCUHLMSSA-N 414.640 4.649 0 50 HJAA O=C(c1cc(COc2ccc3c(c2)CCCC3)on1)N1CCC[C@H]1c1nccs1 12203484 ZLCYQOBGWZTVIY-FQEVSTJZSA-N 409.511 4.566 0 50 HJAA CC(C)c1ccc(CN2CCC[C@@]3(CCN(C(=O)CCc4ccccn4)C3)C2)cc1 12313920 SETXZVBFZQKIIW-AREMUKBSSA-N 405.586 4.652 0 50 HJAA CSc1ccccc1OCc1cc(C(=O)NCCc2ccccc2Cl)no1 12594870 UUDKBTYJPMMBER-UHFFFAOYSA-N 402.903 4.601 0 50 HJAA COC(=O)c1sc2nc(CN3CCCC[C@@H]3C)ccc2c1NC(=O)c1ccccc1 12726671 FPNUKLCZSUOFMQ-HNNXBMFYSA-N 423.538 4.710 0 50 HJAA COc1ccc(-c2nc(CN(C)[C@@H](C)c3ccc4c(c3)OCCO4)c(C)o2)cc1C 15071132 NTSFUVNZERGVJL-INIZCTEOSA-N 408.498 4.931 0 50 HJAA Cc1occc1C(=O)N1CCC[C@H](CCC(=O)Nc2ccc(C(F)(F)F)cc2)C1 15073085 RRXGSPKLMMPSNA-OAHLLOKOSA-N 408.420 4.878 0 50 HJAA COc1ccccc1NC(=O)CSc1nc(-c2ccc(Cl)cc2Cl)n[nH]1 18094222 COFAIRBCEKVNAX-UHFFFAOYSA-N 409.298 4.518 0 50 HJAA CC[C@@H]1COCCN1Cc1cn(-c2ccccc2C)nc1-c1ccc(OC)c(F)c1 72422028 FMYSLFCBEWVLMS-HXUWFJFHSA-N 409.505 4.606 0 50 HJAA O=C(NCC[C@@H](Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 207072947 QVCCAJUDBGIACW-IBGZPJMESA-N 415.489 4.859 0 50 HJAA CCCC[C@H]1C[C@@H]1C(=O)Nc1cccc2c(NC(=O)[C@H]3C[C@H]3CCCC)cccc12 239309228 HILMVZXIHVVVGS-UDKICSLYSA-N 406.570 6.369 0 50 HJAA CC(C)[C@H](NC(=O)c1ccc(Br)cc1)c1nc(-c2ccccc2)no1 252494022 NIRMGQFFOPCECQ-INIZCTEOSA-N 400.276 4.626 0 50 HJAA 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]3C[C@@H](O)[C@@]12C 253497499 ZHUOOEGSSFNTNP-ATWODJQQSA-N 406.607 4.566 0 50 HJAA O=C(OCc1ccccc1)N1CCC[C@H]2c3cc(Br)ccc3N[C@H]2C1 526056088 RPEWIIBRXSTYOJ-LPHOPBHVSA-N 401.304 4.759 0 50 HJAA C[C@@H]([C@@H]1[C@H](O)C[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)[C@H]1CC[C@@H](C)CN1 1848443610 IRRHFODGOMSPEE-VTBOTGAXSA-N 415.662 4.921 0 50 HJAA COc1cccc(NC(=O)[C@@H]2CC2(c2cccc(OC)c2)c2cccc(OC)c2)c1 1024861 UCQFOLUWOIYCLU-QHCPKHFHSA-N 403.478 4.657 0 50 HJAA O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccc(F)c(Cl)c1 1165780 LOKJXTBLJFUSDT-LIKPIUCQSA-N 403.840 4.876 0 50 HJAA CCOc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(OCC)cc3)cc2)cc1 1230382 LYWYLGYYIUBJIW-UHFFFAOYSA-N 404.466 4.989 0 50 HJAA CC[C@@H](C)[C@H](NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)C(=O)OC 1234043 BJFOGQBTVRPTEZ-UZLBHIALSA-N 411.608 4.923 0 50 HJAA O=C(c1ccccc1)c1ccc2[nH]c(-c3cccc(NC(=O)[C@@H]4CCCO4)c3)nc2c1 5491388 VSVQQEJVLVVSMK-QFIPXVFZSA-N 411.461 4.578 0 50 HJAA COc1ccc(N[C@H]2CCCN(C(=O)c3ccc(-c4ccc(OC)cc4)o3)C2)cc1 12448840 NLTCRTIFKMWSPO-IBGZPJMESA-N 406.482 4.681 0 50 HJAA COc1ccc(C(=O)NC2CC2)cc1OC1CCN(Cc2cc(C)c(C)cc2C)CC1 14968642 BYMRDXMHFITFMZ-UHFFFAOYSA-N 422.569 4.556 0 50 HJAA O=C(CCc1c[nH]c2ccccc12)Nc1ccc2c(c1)CN(Cc1nccs1)CC2 14971953 JYAYQCJVBGARPX-UHFFFAOYSA-N 416.550 4.754 0 50 HJAA Cc1sc(NC(=O)c2ccc(F)cc2Cl)c(C(=O)NCc2cccnc2)c1C 16552045 FNRPOMVIIAFGOM-UHFFFAOYSA-N 417.893 4.735 0 50 HJAA COC(=O)c1cc(C)sc1NC(=S)Nc1ccn(Cc2ccc(Cl)cc2)n1 17092541 GGBJCBGPPLLPSB-UHFFFAOYSA-N 420.947 4.550 0 50 HJAA F[C@@H](C(F)(F)F)C(F)(F)Oc1ccccc1Nc1nc(Cl)nc(Cl)n1 22016238 QWFDPSLKXVMUFJ-ZETCQYMHSA-N 407.101 4.794 0 50 HJAA COc1ccc(C2=NN3[C@H](c4ccc(OC(C)C)cc4)Oc4ccccc4[C@H]3C2)cc1 239434070 YYEWOFWMPKYEEY-RSXGOPAZSA-N 414.505 5.725 0 50 HJAA Cc1csc(N2CCC(C(=O)N[C@H](c3ccc(Cl)cc3)[C@H]3C[C@H]3C)CC2)n1 242292590 YNMZDHBUEWVQLD-ZNZDAUKMSA-N 403.979 4.835 0 50 HJAA CC1CCN(c2nnc(SCc3csc(Cl)n3)n2Cc2ccco2)CC1 253425772 HHMZIRXKHSZBMX-UHFFFAOYSA-N 409.968 4.558 0 50 HJAA CCOc1cccc(-c2noc(-c3cc4n(n3)C[C@H](c3ccc(C)cc3)OC4)n2)c1 263619295 XZDIYLJQESFVHF-OAQYLSRUSA-N 402.454 4.579 0 50 HJAA CC(C)c1nn(-c2ccccc2)c(Cl)c1CNc1cccc(Cn2cncn2)c1 734157677 OPIGYIJFRWFRSE-UHFFFAOYSA-N 406.921 4.901 0 50 HJAA COc1ccc(-n2cccn2)c(CN2CCCC[C@@H]2c2nc3ccc(F)cc3[nH]2)c1 824628673 ZUYPDLPCASIFAA-JOCHJYFZSA-N 405.477 4.624 0 50 HJAA Cc1cccc(SC2CCN(C(=O)Cc3ccc(NC(=O)C4CC4)cc3)CC2)c1 1506422234 PMHIPAJZWAAORW-UHFFFAOYSA-N 408.567 4.669 0 50 HJAA Cc1ccccc1[C@H](CNc1cc(C(=O)N2CCCC2)ccn1)N1CCC(C)CC1 1529145483 MFRNMSLQVTUZSY-QHCPKHFHSA-N 406.574 4.511 0 50 HJAA O=C(OCC1c2ccccc2-c2ccccc21)N1CCC[C@](C(=O)O)(C(F)(F)F)C1 1772716648 LWTJEXVBOXOLHS-NRFANRHFSA-N 419.399 4.665 0 50 HJAA COc1cccc(-c2nc(-c3cccc4[nH]ccc34)[nH]c2-c2oc(C)cc(=O)c2O)c1 1848442730 HINBCSJGSYURJV-UHFFFAOYSA-N 413.433 4.868 0 50 HJAA C[C@H](NC(=O)c1cnn(-c2ccc(F)cc2F)c1)c1nc(-c2ccccc2)cs1 2325706471 TZSPNXCALRWEJP-ZDUSSCGKSA-N 410.449 4.765 0 50 HJAA c1ccc(OCCOc2ccc(Cc3nc(Cc4cnc(C5CC5)o4)no3)cc2)cc1 2325850275 SKNQQBLXIIVQBQ-UHFFFAOYSA-N 417.465 4.574 0 50 HJAA c1ccc(CN=c2[nH]c(N3Cc4ccccc4OC4(CCC4)C3)nc3ccccc23)cc1 2325866363 IIHSLJFYARMMNU-UHFFFAOYSA-N 422.532 4.986 0 50 HJAA CC[C@H](Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)N[C@@H](C)c1ccccc1 659429 NJLGAXDJIAJNGO-KXBFYZLASA-N 419.554 4.748 0 50 HJAA O=C(Oc1ccccc1)c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O 1108802 NXBPHJQPDWFSEX-UHFFFAOYSA-N 408.413 4.865 0 50 HJAA CCc1ccc(NC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1 2836422 NRRVPTMPWDYTIC-UHFFFAOYSA-N 415.331 4.502 0 50 HJAA CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccs4)cc3n2)cc1 2858389 NUEFMEKAAVPZST-UHFFFAOYSA-N 405.527 4.889 0 50 HJAA CC(C)c1cc(C(=O)N(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)[nH]n1 11935789 NBHVQZRNEZUPQM-OAQYLSRUSA-N 423.605 4.615 0 50 HJAA CC(C)c1nc(C(=O)N(C)C[C@@H]2CCCN(CCc3ccc(Cl)cc3)C2)cs1 12072551 JYVQTGCSXOBDEM-SFHVURJKSA-N 420.022 4.947 0 50 HJAA Cc1ccc(-c2ccsc2C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCC2)cc1 109907782 LJYQVGVEGOJIEI-QFIPXVFZSA-N 418.562 4.687 0 50 HJAA C[C@H](Oc1ccccc1)c1nc2ccccc2n1CC(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 239439365 ZUVQMTWYRSFTPO-QXQWVWGKSA-N 417.553 5.117 0 50 HJAA COCCn1c(C(=O)N[C@@H]2CCCc3c2[nH]c2ccc(OC)cc32)cc2ccccc21 252510176 ZDDDGFSZRJWWHJ-OAQYLSRUSA-N 417.509 4.585 0 50 HJAA Cc1sc(NC(=O)c2ccc3c(c2)CCC(=O)N3)nc1-c1ccc2c(c1)CCC2 464086415 GHILTDTZSBCTBS-UHFFFAOYSA-N 403.507 4.744 0 50 HJAA COc1ccc([C@@H]2CCN(C(=O)N[C@H]3CCc4[nH]c5ccc(Cl)cc5c4C3)C2)cc1 1875310956 HPOHPQQRWYOXMF-AEFFLSMTSA-N 423.944 4.886 0 50 HJAA O=C(Nc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)C1=C(c2ccccc2)CCC1 2325824429 ATFDQEYMFLZGKN-UHFFFAOYSA-N 412.415 4.921 0 50 HJAA COc1cc(CNc2ccc(F)c(Cl)c2)ccc1OCC(=O)NC1CCCCC1 623851 QYMJBGRTPXGSHY-UHFFFAOYSA-N 420.912 4.928 0 50 HJAA C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccccc1C(=O)N1CCCCCC1 1024980 OLPSFWOSPKFGKJ-MRXNPFEDSA-N 400.906 4.762 0 50 HJAA CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4cc(Cl)ccc4Cl)ccc1c23 1052734 JRJCTGCUFSSRLS-UHFFFAOYSA-N 421.305 4.928 0 50 HJAA O=C(NCc1ccccc1F)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 1073678 VUCDFNJJBFEBRN-UHFFFAOYSA-N 400.409 4.700 0 50 HJAA Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4cccs4)cc3N2)cc1 1212991 RJQUSHOXJSCGPG-WBVHZDCISA-N 420.460 4.843 0 50 HJAA CC(C)(C)c1ccc(S(=O)(=O)Nc2ccn(Cc3ccc(Cl)cc3)n2)cc1 6502311 ZRPAFMCPSULNLQ-UHFFFAOYSA-N 403.935 4.683 0 50 HJAA O=C(c1ccc(-c2ccc(F)c3c2O[C@H](CNC(=O)[C@H]2CC=CCC2)C3)cc1)C1CC1 12157689 SUFTZHZIBUTIEY-PMACEKPBSA-N 419.496 4.861 0 50 HJAA COc1ccc(-n2ncc([C@@H](C)NCc3cnn(-c4ccc(Cl)cc4)c3)c2C)cc1 12314186 KGJDHRDBDHHBOG-MRXNPFEDSA-N 421.932 4.879 0 50 HJAA COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3nc4ccccc4n3C)C2)c(C)c1 12316918 WOOULJUCTLCFRY-LJQANCHMSA-N 420.557 4.521 0 50 HJAA COc1ccc(CN(C)Cc2nc(C3(c4ccc(C)cc4)CCCC3)no2)cc1OC 12471316 KTLOHTCJZWLCFC-UHFFFAOYSA-N 421.541 4.887 0 50 HJAA Cc1c(CN2CCc3c([nH]c4ccccc34)[C@H]2C(C)C)c(=O)n(-c2ccccc2)n1C 55199456 ROUCHKSSMRIFGY-RUZDIDTESA-N 414.553 4.721 0 50 HJAA Cc1cccc(CN2CCOc3ccc([C@@H](O)c4c(F)cccc4Cl)cc3C2)n1 67648964 GLKKUVGCIPDDIB-HSZRJFAPSA-N 412.892 4.659 0 50 HJAA CC(C)Cn1c(=O)c(C(=O)Nc2ccc(Cl)cc2Cl)c(O)c2ccccc21 100460872 OBAAIIWEIFJQCF-UHFFFAOYSA-N 405.281 4.922 0 50 HJAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](OP(=O)(N5CC5)N5CC5)CC[C@@]43C)[C@H]1CCC2=O 263621535 XSVDHLSLBYJBSG-HUCDYXQFSA-N 418.518 4.643 0 50 HJAA biogenic Clc1ccc(-c2nc3sccn3c2CN2CCO[C@@H](c3nccs3)C2)cc1 303238240 ZTQRZZWZTKPWDG-MRXNPFEDSA-N 416.959 4.746 0 50 HJAA COc1ccc([C@H]2CCN(C(=O)N[C@@H]3CCc4[nH]c5ccc(Cl)cc5c4C3)C2)cc1 1875310957 HPOHPQQRWYOXMF-FUHWJXTLSA-N 423.944 4.886 0 50 HJAA CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(Oc3ccccc3)c2)NC(=O)N1 844402 JHZLCTKIXHDGJV-JOCHJYFZSA-N 406.482 4.983 0 50 HJAA CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(C)cc2C)c1 1110327 XKRLPKKKMTZBMA-UHFFFAOYSA-N 403.935 4.822 0 50 HJAA O=C(Cn1ccc2ccc(Cl)cc2c1=O)NC(c1ccccc1)c1ccccc1 4542435 FTASFQDCRRLXPB-UHFFFAOYSA-N 402.881 4.561 0 50 HJAA Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(CN3CCCCC3)cc2)CC1 10113917 MRGZRTNXUSNGCU-UHFFFAOYSA-N 411.977 4.597 0 50 HJAA O=C(NC[C@@H]1CCCO1)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1 12138582 FSYNJEXWPORFJO-HNNXBMFYSA-N 414.914 4.716 0 50 HJAA CCOc1ccccc1NC(=S)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 16347237 RTKSBDSXQJZXSS-UHFFFAOYSA-N 424.397 4.907 0 50 HJAA FC(F)(F)c1ccccc1CN1CCN(Cc2ccccc2Br)CC1 19832127 QUJQLQPRXKZNOK-UHFFFAOYSA-N 413.281 4.786 0 50 HJAA O=C(c1cccc(C(F)(F)F)c1)[C@@H]1CCCN(Cc2ccc3nsnc3c2)C1 55074221 KSRVQCQIJAWSBE-OAHLLOKOSA-N 405.445 4.805 0 50 HJAA Cc1cccc(CN(C)C(=O)c2coc(COc3cccc4cccnc34)n2)c1C 67789907 WYJLFZFSKPBMDZ-UHFFFAOYSA-N 401.466 4.691 0 50 HJAA CC(C)c1ncc(CN2CCCC23CCN(c2ccc(C(F)(F)F)cn2)CC3)cn1 72424273 KJHAZZMBUJFPMD-UHFFFAOYSA-N 419.495 4.649 0 50 HJAA COc1ccccc1-c1ncc(CN2CCC([C@@H](O)c3cccs3)CC2)s1 952978531 QUDHOCQPJAWWFW-HXUWFJFHSA-N 400.569 4.826 0 50 HJAA Cc1c(C(=O)N2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@H]32)[nH]c2ccc(F)cc12 1506402103 UJRXJOBHHZKXSF-NIRIFSCTSA-N 406.501 4.908 0 50 HJAA O=C(NCc1ccnn1[C@H]1CC1(F)F)N(Cc1ccc(Cl)c(Cl)c1)C1CC1 1875337357 XQJDSNHKIAYWFK-INIZCTEOSA-N 415.271 4.644 0 50 HJAA CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(Cl)cc2Cl)NC(=S)N1 862780 LNQWFMCSCYHTPX-KRWDZBQOSA-N 406.338 4.733 0 50 HJAA COc1ccccc1NC(=S)NC(=O)c1cccc2c(Br)cccc12 1181729 HVZNKIKNXTZZBK-UHFFFAOYSA-N 415.312 4.738 0 50 HJAA O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1ccccc1C(F)(F)F 1782210 CQHWGHYDJODUSD-UHFFFAOYSA-N 404.388 4.501 0 50 HJAA CC1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3F)cc2Cl)CC1 4710917 FLULSNCQPKCQJX-UHFFFAOYSA-N 405.926 4.842 0 50 HJAA COc1ccccc1CCNC(=O)[C@H]1CC12CCN(CC[C@H](C)c1ccccc1)CC2 11910985 DUNMBTVUJATVQU-XUZZJYLKSA-N 420.597 4.650 0 50 HJAA C[C@@H](c1nccs1)N(C)C(=O)[C@H]1CC(C(c2ccccc2)c2ccccc2)=NO1 12100017 NHMMUWIIBHDWCD-OXJNMPFZSA-N 405.523 4.640 0 50 HJAA Cc1csc(SCC(=O)N2CCC[C@@H](c3[nH]ncc3-c3ccccc3C)C2)n1 12151520 ZKCHFRSVLCQWLM-MRXNPFEDSA-N 412.584 4.648 0 50 HJAA OC[C@]1(Cc2cccc(Cl)c2)CCCN(Cc2c[nH]nc2C2CCCCC2)C1 12306655 FYCOZDXJCRMPHO-QHCPKHFHSA-N 401.982 4.928 0 50 HJAA COc1ccc(-n2cc(CNCCCn3ccnc3)c(-c3ccccc3Cl)n2)cc1 12317114 XQPZUGBRDVZFDJ-UHFFFAOYSA-N 421.932 4.578 0 50 HJAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3ccc(C)c(C)c3)CC2)c1 12373453 LWZHRWIKMVONHP-UHFFFAOYSA-N 422.569 4.591 0 50 HJAA COc1ccc(CC(=O)N[C@H]2CC(C)(C)Cc3c2cnn3-c2ccc(C)cc2)cc1 12439557 XLBDUVAJBNIKSX-QFIPXVFZSA-N 403.526 4.562 0 50 HJAA c1cncc(-n2cccc2CN(CC2CCN(C3CCCC3)CC2)C[C@H]2CCCO2)c1 15073369 XVSHGDURKJAKSY-AREMUKBSSA-N 422.617 4.508 0 50 HJAA CC(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@H](OC(C)=O)CC[C@]23C)[C@@H]2CC[C@H](C(C)=O)[C@@]12C 30729135 VYZPGMGWYUEREY-LCLDLZHKSA-N 418.574 4.708 0 50 HJAA biogenic,in-vitro CC(C)c1csc(CN(CC2CCN(C3CCCC3)CC2)C[C@@H]2CCCO2)n1 96879124 BKDWTXQBKIJCLZ-NRFANRHFSA-N 405.652 4.902 0 50 HJAA 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]3CC(=O)[C@@]12C 257355599 BNXKKGNFJUFIND-WLEBRISSSA-N 404.591 4.775 0 50 HJAA Cc1c([C@@H](C)NCCCc2nc(-c3ccncc3)cs2)cnn1-c1ccccc1 772981957 HDHQSARGFPSLFV-QGZVFWFLSA-N 403.555 4.983 0 50 HJAA O=C(O)[C@@H]1CN(C(=O)[C@H]2CCCC[C@H]2c2nc3ccccc3s2)Cc2ccccc21 1875257459 PIZKNMWAENMWNF-CEXWTWQISA-N 420.534 4.781 0 50 HJAA CCCc1c(C(=O)OCc2cnc(Cl)cc2C)nnn1-c1cccc(Cl)c1 2325870929 VGGUYWCVQHAKEV-UHFFFAOYSA-N 405.285 4.587 0 50 HJAA Cc1cc(C)c(CN2CCC[C@]23CCCN(C2CC2)C3=O)cc1CN1CCC(C)CC1 2356152424 IMVUVRCHUKIQSC-HHHXNRCGSA-N 423.645 4.655 0 50 HJAA Cc1ccc(NC(=O)c2ccccc2I)c(Br)c1 638498 RCWPELYITOKQIV-UHFFFAOYSA-N 416.056 4.614 0 50 HJAA COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cc(C)cc3C)cc2)cc1 673787 YXBKCVVOIKQZMV-UHFFFAOYSA-N 424.522 4.674 0 50 HJAA COC(=O)c1c(NC(=O)c2cccc(C)c2)sc(C(=O)Nc2ccccc2)c1C 680050 UMPNQFLHRNMRED-UHFFFAOYSA-N 408.479 4.656 0 50 HJAA O=C(Nc1ccc(-c2nnc(-c3ccco3)o2)cc1)c1ccc(Br)o1 1065038 ZYIIPVJYPFOLPZ-UHFFFAOYSA-N 400.188 4.604 0 50 HJAA O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccccc21)c1cccc2ccccc12 1150935 SOSQFWQTMWDHCR-NDEPHWFRSA-N 421.496 4.890 0 50 HJAA O=C(c1ccc(-c2ccccc2)cc1)N1CCN(C(=O)c2cccc(Cl)c2)CC1 1202696 XFNUJQMOGOJMSL-UHFFFAOYSA-N 404.897 4.605 0 50 HJAA CCC(C)(C)[C@H]1CCc2c(sc3ncn4nc(Cn5nc(C)cc5C)nc4c23)C1 2799451 AAPXFGIRJDTFPA-HNNXBMFYSA-N 408.575 4.742 0 50 HJAA CCOc1ccc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)cc1Br 2960181 VHKPNCUSZGPPMQ-XNTDXEJSSA-N 406.663 4.846 0 50 HJAA CCCOc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 2963879 QYWIATOAMKSRHN-OVKIHRCZSA-N 409.485 4.872 0 50 HJAA biogenic Clc1cccc(-n2ncc3c(N4CCC(Cc5ccccc5)CC4)ncnc32)c1 8583067 PGRZLTDVBPDPMC-UHFFFAOYSA-N 403.917 4.928 0 50 HJAA O=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)N(c1ccccc1)c1ccccc1 11905619 CILWOXJHPKMXGQ-UHFFFAOYSA-N 413.502 4.894 0 50 HJAA Cc1cccc(N2CCN(C(=O)c3cc(C[C@H](C)c4ccccc4)no3)CC2)c1C 12099182 JCGGVIMDUDKBDS-IBGZPJMESA-N 403.526 4.600 0 50 HJAA COCCN(Cc1cc2cc(C)ccc2nc1N1CCCC1)C(=O)c1ccc(C)cc1 19112108 DYBYOBOJVZQQQO-UHFFFAOYSA-N 417.553 4.741 0 50 HJAA CN1CCN(C(=O)c2cc(-c3ccc(Cl)cc3Cl)nc3ccccc23)CC1 19850987 KLFRIHJMXGPUMI-UHFFFAOYSA-N 400.309 4.596 0 50 HJAA Cc1cc(=O)c(C(=O)NCCC2=CCCCC2)c(C)n1CCc1c[nH]c2ccccc12 20256900 LXENXPLDJWOMBC-UHFFFAOYSA-N 417.553 4.809 0 50 HJAA O=C(C[C@H](NCCC1=CCCCC1)C(=O)O)Nc1ccc(Oc2ccccc2)cc1 33475214 INSQLYCAADIDTE-QFIPXVFZSA-N 408.498 4.741 0 50 HJAA CCOc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1 55531353 DLHGZKGVNGVSIE-UHFFFAOYSA-N 415.537 4.660 0 50 HJAA Cc1ccc(C)c(NC(=O)CN2CC[C@]3(O)CCCC[C@H]3[C@H]2c2ccc(F)cc2)c1 245226211 KTVXTLHHFMATLT-FTBPSBKWSA-N 410.533 4.749 0 50 HJAA CN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1cc(-c2ccncc2)nc2ccccc12 253413162 TZNSCYJMVXROOH-NBGIEHNGSA-N 414.553 4.633 0 50 HJAA biogenic CCNC(=O)Oc1ccc2cc(-c3ncc(C(F)(F)F)cc3Cl)c(=O)oc2c1 263639737 GTHWUTBYSWLHEC-UHFFFAOYSA-N 412.751 4.636 0 50 HJAA CCn1ncc2c(C(=O)NCc3coc(-c4ccccc4)n3)cc(-c3ccccc3)nc21 303873070 INWLAWNIFOGZLI-UHFFFAOYSA-N 423.476 4.703 0 50 HJAA O=C(N[C@@H]1CC2(CCC2)Oc2ccccc21)N1C[C@H](c2ccccc2)[C@H]2COCC[C@@H]21 806955444 RZYZEVLHPDHRBK-ODAXIHTASA-N 418.537 4.647 0 50 HJAA O=C(c1ccc(CSc2ccccn2)cc1)N1CCCN(Cc2cccs2)CC1 1506426217 FARROPJVNNXRDK-UHFFFAOYSA-N 423.607 4.784 0 50 HJAA CC(C)Oc1ccc(Cl)cc1CN1C[C@H](O)[C@H](Cc2ccnc3ccccc23)C1 1529189536 QRCKSPFOMSXCPI-JPYJTQIMSA-N 410.945 4.711 0 50 HJAA CC(C)c1cc(S(=O)(=O)NC[C@H]2C[C@@H]3CCC[C@@H]3C2)ccc1Br 1875357557 LLKIFLMDSFSZIO-QKDCVEJESA-N 400.382 4.677 0 50 HJAA Cc1ccc(NC(=O)c2cccc(Cn3cc(Cl)cn3)c2)c(Br)c1 676297 SZFTZLRVIZMGIE-UHFFFAOYSA-N 404.695 4.908 0 50 HJAA COc1ccc([C@H](CCN2C(=O)c3ccccc3C2=O)[C@H]2CCOC(C)(C)C2)cc1 892510 CSELFABKMWUWRS-ICSRJNTNSA-N 407.510 4.670 0 50 HJAA CC1=CC(C)(C)N2C(=O)[C@]3(SCC(=O)N3c3ccc(F)cc3)c3cc(C)cc1c32 1068896 LAMFLBUXIPOABX-HSZRJFAPSA-N 408.498 4.609 0 50 HJAA CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@@H](C)Oc1ccccc1 1127365 MWWLQKPGQPASAW-QGZVFWFLSA-N 410.543 4.786 0 50 HJAA CCCNC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Cl)cc1)C[C@H]2C(F)(F)F 9781144 HKZOOQDBESGNFW-NEPJUHHUSA-N 421.250 4.990 0 50 HJAA CO[C@H](c1ccc2c(c1)CN(C(=O)[C@@H]1Cc3ccccc3O1)CCO2)C1CCCCC1 11840500 SFPKHIDOMYIWMX-DQEYMECFSA-N 421.537 4.679 0 50 HJAA CCn1ccnc1CN1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(F)c(OC)c1 11935178 BIPHEYBJJWDGFX-DEOSSOPVSA-N 404.489 4.680 0 50 HJAA COc1cc(CN2CCC[C@@H](C(=O)c3ccc(C(C)(C)C)cc3)C2)cc(OC)c1O 12074523 AWHPVVQJIDGCTK-LJQANCHMSA-N 411.542 4.802 0 50 HJAA COc1cc(C2N(Cc3ccccc3)CCN2Cc2ccccc2)ccc1OC(C)=O 19324088 BSBGOWMYFJSQAO-UHFFFAOYSA-N 416.521 4.637 0 50 HJAA biogenic Cc1cccc(C)c1-n1nnnc1C1(NCCc2c(C)[nH]c3ccccc23)CCCC1 19848404 ZCHWZYSFYNGNFK-UHFFFAOYSA-N 414.557 4.670 0 50 HJAA O=C1[C@@H]2ON(c3ccc(Cl)cc3)[C@H](c3ccc(F)cc3)[C@H]2C(=O)N1c1ccccc1 101063234 GOYZKYVQWGNNAH-NJDAHSKKSA-N 422.843 4.530 0 50 HJAA CC(C)(C)OC(=O)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1 146719160 BVRGDNBAFNGSDQ-UHFFFAOYSA-N 409.511 4.842 0 50 HJAA O=C(CC1CCCCC1)NC1CCC(C(=O)N2CCC[C@]3(CC=CCC3)C2)CC1 170626851 RCPLPNHQGVWCTE-XUNZJTMSSA-N 400.607 4.981 0 50 HJAA Cc1nc(C(C)(C)NC(=O)Nc2ccc(N3C[C@H](C)O[C@@H](C)C3)c(F)c2)sc1C 170633716 XSVYRVUDGCCQDK-STQMWFEESA-N 420.554 4.569 0 50 HJAA Cc1nnc(C[C@@H]2C=C(c3ccc(Cl)cc3)c3ccccc3-n3c(C)nnc32)o1 208973059 AGYIAWHWIUZNSD-INIZCTEOSA-N 403.873 4.692 0 50 HJAA Cc1cccc(N2C(=O)[C@H]3[C@@H](c4cccc(Cl)c4)N(c4ccccc4)O[C@H]3C2=O)c1 230001075 GVADMOBWKCUKNK-BHDDXSALSA-N 418.880 4.700 0 50 HJAA CC[C@@H](C)[C@H](NC(=O)C1(c2ccc(OC)cc2)CCOCC1)c1nc2ccccc2[nH]1 252536286 IBNFVIAQJZNQJP-VGSWGCGISA-N 421.541 4.523 0 50 HJAA O=C(O)CC[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C(F)(F)F 722980510 SJWGORHKAOTKOG-ZDUSSCGKSA-N 407.388 4.568 0 50 HJAA CCNC(=O)[C@@H]1CCN(Cc2ccc3c(c2)C2c4ccccc4C3c3ccccc32)C1 952964191 OIKWQSQASDUXTM-LWRMFSKNSA-N 408.545 4.632 0 50 HJAA COc1ccc([C@@H](CNC(=O)[C@@H]2C[C@H]2C(F)(F)F)c2c[nH]c3ccccc23)cc1 1440899462 ZYJGGUBSMFRWAS-ZHALLVOQSA-N 402.416 4.623 0 50 HJAA O=C(NC(=C(Cl)Cl)S(=O)(=O)c1ccc(F)cc1)c1ccc2ccccc2c1 1857798869 DLFATFMWENNNEN-UHFFFAOYSA-N 424.280 4.787 0 50 HJAA CCCc1ccc([C@@H](NC(=O)C(=O)Nc2cnc3c(F)cccc3c2)C(C)C)cc1 1875300124 MGTVGLWIDQTUSP-NRFANRHFSA-N 407.489 4.778 0 50 HJAA O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)NCC(Cl)=C(Cl)Cl 2325734114 QIUXASXENINVGD-UHFFFAOYSA-N 409.100 4.714 0 50 HJAA CCc1cc(C(=O)N[C@@H](c2ccc3c(c2)CCO3)c2cc(Cl)ccc2Cl)on1 2325825110 DVNIHTCMVDFKMC-FQEVSTJZSA-N 417.292 4.998 0 50 HJAA COC(=O)c1c(NC(=O)[C@@H]2[C@@H](C=C(Cl)Cl)C2(C)C)sc2c1CCCC2 826649 UWSZYVGOHAUBPU-YGRLFVJLSA-N 402.343 4.943 0 50 HJAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(OC)c(OC)c2)cc1 843644 WXDUNGYJXQGYNK-SQJMNOBHSA-N 416.477 4.955 0 50 HJAA Cc1sc2ncnc(Sc3nnnn3-c3ccccc3)c2c1-c1ccccc1 947667 FYFAYEIUTPMYFA-UHFFFAOYSA-N 402.508 4.794 0 50 HJAA CN(C)S(=O)(=O)c1cc(C(=O)Nc2cccc3ccccc23)c(Cl)cc1Cl 1080285 KKCWUURVMKYSPY-UHFFFAOYSA-N 423.321 4.649 0 50 HJAA CC1=C(C(=O)Nc2ccc(F)c(F)c2)[C@@H](c2cccc3ccccc23)NC(=S)N1 1139502 XIWUOAMUTNTBDG-HXUWFJFHSA-N 409.461 4.550 0 50 HJAA Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(O)cc1)N(Cc1ccc(F)cc1)C3=O 2704183 SBLKDBLLJABQKA-QFIPXVFZSA-N 415.420 4.692 0 50 HJAA O=C(/C=C/c1ccc2c(c1)OCO2)NCCSCc1ccc(Cl)c(Cl)c1 2986074 KRQHKJOCFLHGQD-ZZXKWVIFSA-N 410.322 4.785 0 50 HJAA COc1ccc(N[C@H]2CCCN(C(=O)c3cc(C4CC4)nc4ccccc34)C2)cc1 12432764 OZGVLQWWDVLKRA-IBGZPJMESA-N 401.510 4.838 0 50 HJAA Cc1cccc(CNC(=O)c2sc3ncnc(N[C@@H](C)c4cccs4)c3c2C)n1 15068367 MJXMJCAURUCSCL-AWEZNQCLSA-N 423.567 4.868 0 50 HJAA CC1(C)C[C@H](O)c2c(OCC(=O)Nc3ccc(SC(F)F)cc3)cccc2O1 225824616 LHYXQSWJDBIFPZ-AWEZNQCLSA-N 409.454 4.613 0 50 HJAA COc1cccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C)cc2)N2NC=NC2=N3)c1 635848 TUPLZYHCEXMIBU-RPBOFIJWSA-N 422.488 4.808 0 50 HJAA CCc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1 827392 TYWUWSJEKKNBAE-UHFFFAOYSA-N 404.495 4.821 0 50 HJAA CCOc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(NCc3ccco3)o2)cc1 1052828 VKRUSXGBXRLRTM-UHFFFAOYSA-N 424.478 4.778 0 50 HJAA COc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1Cl 1065535 DHJAALJZYGVQQD-UHFFFAOYSA-N 403.887 4.728 0 50 HJAA Cn1c(SCC(=O)c2ccc(Cl)cc2)nc2sc3c(c2c1=O)CCCC3 1198687 XKMAKVQZXKJLMQ-UHFFFAOYSA-N 404.944 4.502 0 50 HJAA COc1ccc2sc(SCc3nc(N)nc(Nc4cccc(C)c4C)n3)nc2c1 2226124 LBYQKMUAJZKUEV-UHFFFAOYSA-N 424.555 4.725 0 50 HJAA CCOC(=O)c1c(NC(=S)NC(=O)c2cccc(Cl)c2)sc2c1CCCC2 2277810 ZMJREHWEFMYZKP-UHFFFAOYSA-N 422.959 4.584 0 50 HJAA COCCSc1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1 2865440 ZWKNCRDJTCZOBN-UHFFFAOYSA-N 422.535 4.744 0 50 HJAA COc1cc2ccccc2cc1C(=O)N1CCN(c2nc3c(F)cccc3s2)CC1 8860340 CDXLHRDCGZXAFH-UHFFFAOYSA-N 421.497 4.560 0 50 HJAA Cc1c(C(=O)NC[C@H](C)c2ccccc2)sc2ncnc(NCc3ccccn3)c12 11910378 JMSGCNJMFRSPGF-HNNXBMFYSA-N 417.538 4.540 0 50 HJAA COc1ccc(CN(C)C(C)C)cc1O[C@@H](C)CNC(=O)c1cccc2ccccc12 12039008 FWKBLAYOBBSDMF-IBGZPJMESA-N 420.553 4.886 0 50 HJAA Cc1cc(-c2nn(-c3ccccc3F)cc2CN(C)Cc2nonc2C)c(C)s1 20994361 JZXWAXOPHNEXKY-UHFFFAOYSA-N 411.506 4.680 0 50 HJAA C[C@H](NC[C@H](O)C[P@](=O)(O)CC1CCCCC1)c1ccc(Cl)c(Cl)c1 31544793 JGGVBBYJRQOPPA-BBRMVZONSA-N 408.306 4.856 0 50 HJAA in-vitro CN=[S@](=O)(C[C@@]1(O)CCC[C@]2(CCCS2)[C@@]12CCCS2)c1ccccc1 43762988 MQDKVINODNIUNZ-FDTRYVBHSA-N 411.658 4.590 0 50 HJAA O=C(c1ccc2noc(-c3ccc(F)cc3)c2c1)N1CCO[C@H](c2ccc(F)cc2)C1 437948351 AIZGQFSORPYZAE-QFIPXVFZSA-N 420.415 4.987 0 50 HJAA c1cc2c(cc1CSc1nnc(SCc3ccc4c(c3)OCO4)s1)OCO2 2325703008 KVHIURFXGCNPBP-UHFFFAOYSA-N 418.521 4.580 0 50 HJAA C[C@H](C(=O)N[C@H](Cc1csc2ccccc12)C(=O)O)c1ccc(F)c(Cl)c1 2325877493 SFYBZCUUVBLAIY-APPDUMDISA-N 405.878 4.609 0 50 HJAA CCOc1cccc(C(=O)NC(=S)Nc2ccc(Br)cc2Cl)c1 1067611 ATJPRRYJEGTJDK-UHFFFAOYSA-N 413.724 4.628 0 50 HJAA O=C1[C@@H](Oc2ccccc2)[C@H](c2ccc3c(c2)OCO3)N1Cc1ccc(Cl)cc1 1446153 LCYBVSBCONNXHF-VXKWHMMOSA-N 407.853 4.600 0 50 HJAA O=C(O)C[C@H](Cc1ccc(Cl)cc1)C(=O)NCCC12CC3CC(CC(C3)C1)C2 4698245 OIDRSYZHAHJTOX-HJGBXLFDSA-N 403.950 4.696 0 50 HJAA Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(F)c(Cl)c2)cc1 16425654 WTUROSRSJGWGJM-UHFFFAOYSA-N 418.877 4.841 0 50 HJAA Cc1ccc(S/C=C(\NC(=O)C(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1 19893361 QKSOVFHNKVLKOP-XMHGGMMESA-N 403.569 4.831 0 50 HJAA C[Si](C)(C)[Si](C(=O)C12CC3CC(CC(C3)C1)C2)(c1ccccc1)c1ccccc1 169794790 KUJWNHKUBOBRMV-UHFFFAOYSA-N 418.729 4.991 0 50 HJAA O=C(N[C@@H]1CCCOc2ccc(F)cc21)c1[nH]c2ccccc2c1Br 170592088 LDJDIZGPYKQKSD-OAHLLOKOSA-N 403.251 4.713 0 50 HJAA C[C@H](N[C@H]1CCCc2c1cnn2Cc1ccccc1)c1ccc2c(c1)C(C)(C)C(=O)N2 1319193240 ZDBSXADCARFQAW-JTSKRJEESA-N 414.553 4.889 0 50 HJAA O=C(O)[C@@H]1CC2(CCSCC2)CN1C(=O)OCC1c2ccccc2-c2ccccc21 1775954811 LKZUGGVHWIHRNL-NRFANRHFSA-N 423.534 4.608 0 50 HJAA O=C(NCc1ccc2ccoc2c1)c1cc(Cl)ccc1I 2325735829 BDGMXLJWFCIZJN-UHFFFAOYSA-N 411.626 4.621 0 50 HJAA COc1ccc(COC(=O)CCc2cncc3ccccc23)cc1Br 2325737449 OICROEZAPQWWJC-UHFFFAOYSA-N 400.272 4.682 0 50 HJAA COc1ccc(-c2c[n+]3c(n2-c2ccc(Br)cc2)SCCC3)cc1 623919 CKIZYYLBNQUDIW-UHFFFAOYSA-N 402.337 4.699 0 50 HJAA COC(=O)c1cccc(NC(=O)COc2ccc(Br)cc2C(C)(C)C)c1 934505 BKIBIGNLJSUISF-UHFFFAOYSA-N 420.303 4.551 0 50 HJAA COc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1OC 1092713 IPSNNBMWRBBTEV-UHFFFAOYSA-N 418.824 4.503 0 50 HJAA biogenic,in-vitro COc1ccc(Cl)cc1C(=O)Nc1cc2nn(-c3ccc(C)cc3)nc2cc1C 1217645 OMKSQFRWTJUQNL-UHFFFAOYSA-N 406.873 4.952 0 50 HJAA COCc1cc(C)nc2sc3c(c12)N[C@H](c1ccc(Cl)c(Cl)c1)NC3=O 4574929 ZAXAVXVYFINYGA-INIZCTEOSA-N 408.310 4.912 0 50 HJAA COc1cccc(CNc2ccc(N3CCOCC3)cc2)c1OCc1ccccc1F 4631888 LWGDYURZNMQKDJ-UHFFFAOYSA-N 422.500 4.862 0 50 HJAA COc1cccc(OC)c1OCCCOc1ccc(Br)cc1Cl 4701780 QLVLICSURYAYPT-UHFFFAOYSA-N 401.684 4.968 0 50 HJAA COc1cc(-c2cc(=O)oc(-c3ccc(Cl)cc3Cl)n2)cc(OC)c1OC 4754555 VZMUWTRTYJWABL-UHFFFAOYSA-N 408.237 4.701 0 50 HJAA CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=N)NC2=O)cc1 4837006 WDUUPBFZZQAANZ-ZHZULCJRSA-N 418.522 4.857 0 50 HJAA Cc1nc([C@@H](C)NC(=O)c2cc(COc3cc(C)c(Cl)c(C)c3)on2)cs1 11703546 UIGHQCOGNUHIIJ-GFCCVEGCSA-N 405.907 4.780 0 50 HJAA Cc1ccc(C[C@]2(CCC(=O)NCC3(c4ccccc4)CCCC3)CCC(=O)N2)cc1 12217389 JVCAAADFVCKOSM-MHZLTWQESA-N 418.581 4.595 0 50 HJAA O=C(NCc1ccncc1)c1ccc(OC2CCN(C3CCCCCC3)CC2)cc1 12432078 QOJVIXCXWUXXQR-UHFFFAOYSA-N 407.558 4.578 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCC[C@@H](CCCO)C2)c(F)c1 12587929 KSZRHIAACLNEGY-IBGZPJMESA-N 423.532 4.672 0 50 HJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)CCc3ccccc3)C2)c(C)c1 14956737 MIYSEFOSPCFLCH-NRFANRHFSA-N 408.542 4.594 0 50 HJAA CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C2c1ccccc1C(=O)O 25782956 YKSJJXGQHSESKB-UHFFFAOYSA-N 418.401 4.521 0 50 HJAA biogenic CC(C)(C)c1ccc(OC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)cc1 100918686 UZPRXYGNWZCSAL-KLDKWKSESA-N 417.505 4.739 0 50 HJAA C[C@H]1Cc2ccccc2N1Cc1occc1C(=O)N1CCc2[nH]c3ccccc3c2C1 111141034 RFXHNWDRHQUZIZ-KRWDZBQOSA-N 411.505 4.911 0 50 HJAA CC(C)(C)O[Sn](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C 170155124 OSXGKVOYAKRLCS-UHFFFAOYSA-N 411.171 4.682 0 50 HJAA O=C(NC1(C(=O)O)CCC(F)(F)CC1)OCC1c2ccccc2-c2ccccc21 253183996 MWFXVPLXBNBPSU-UHFFFAOYSA-N 401.409 4.558 0 50 HJAA CC(C)(C)[C@@H]1CCCN(C(=O)c2cncc(C(=O)N3CCC[C@H](C(C)(C)C)C3)c2)C1 482412829 LIISJLAGVBCEHR-OYRHEFFESA-N 413.606 4.878 0 50 HJAA C[C@H](Cc1cccc(F)c1)NC(=O)c1c[nH]cc1-c1cc(Cl)c2c(c1)OCCO2 1875260548 KUEJXPYGOXDXTB-CYBMUJFWSA-N 414.864 4.606 0 50 HJAA CC(=O)Nc1ccc(NC(=O)COc2ccc3ccccc3c2Br)cc1 671237 FATUTNPXMGQNPV-UHFFFAOYSA-N 413.271 4.578 0 50 HJAA COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C 869908 MHTWCJUTHIZFGK-UHFFFAOYSA-N 423.325 4.528 0 50 HJAA O=C(CCc1ccccc1)Nc1nnc(SCC(=O)c2ccc(Cl)cc2)s1 1005817 KNAFHUKPBFBTJT-UHFFFAOYSA-N 417.943 4.738 0 50 HJAA CCOc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(OCC)cc3)c2)cc1 1115246 JCOSQORYUQQLFO-UHFFFAOYSA-N 404.466 4.989 0 50 HJAA Cc1ccc(NC(=O)c2ccc(NC(=O)[C@@H]3COc4ccccc4O3)cc2)cc1Cl 1126539 PVLXSWGIHASWII-NRFANRHFSA-N 422.868 4.679 0 50 HJAA COc1cc(NC(=O)c2cccnc2)c(Cl)cc1NC(=O)c1ccc(Cl)cc1 1215309 QSIINGANCNGOON-UHFFFAOYSA-N 416.264 4.902 0 50 HJAA CCCCCc1ccc(C(=O)C[C@@]2(O)C(=O)Nc3ccc(Br)cc32)cc1 2463841 CLKJVKQYCUXHBH-NRFANRHFSA-N 416.315 4.595 0 50 HJAA COC(=O)c1c(NC(=O)[C@H](C)Oc2cccc(Cl)c2)sc2c1CCCCC2 2752496 FKRKKBXLMWKPQH-LBPRGKRZSA-N 407.919 4.863 0 50 HJAA Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)NC3CCCCCC3)cc2)cc1 2861177 OCTUPGDNYYJQKN-UHFFFAOYSA-N 414.571 4.567 0 50 HJAA CCOC(=O)CN1C(=O)S/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O 4694612 YWLICUZZTRRSIJ-LFIBNONCSA-N 419.543 4.587 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN(C)Cc2cc(C)[nH]n2)cc1F 11936002 BBMUJIPOVHFMRX-UHFFFAOYSA-N 419.504 4.659 0 50 HJAA Fc1cccc(-n2cc(CN[C@@H]3CCCc4c3cnn4-c3ccccc3F)cn2)c1 12223933 DFFOWXDDXPWKLX-OAQYLSRUSA-N 405.452 4.503 0 50 HJAA COc1ccc(NC(=O)N(C)C[C@@H]2CCCN(CCc3ccc(F)cc3)C2)c(C)c1 12715744 PDDOJPSJGBQSLW-FQEVSTJZSA-N 413.537 4.561 0 50 HJAA CC1(C)C[C@@H]2[C@@H](O[C@@H]3CCCCO3)C[C@@H]1C[C@H]2OC(=O)COCC[Si](C)(C)C 257356211 GVQGMUCAZGNVOZ-ZFORQUDYSA-N 412.643 4.621 0 50 HJAA C/C=C/CN(C(=O)c1csc2c1CCN(Cc1c(C)noc1C)C2)[C@H](C)CC 426374470 ZOOWLTVNBFEZEU-PMGBHYCQSA-N 401.576 4.728 0 50 HJAA Nc1c(-c2nc(-c3ccccc3Cl)no2)nnn1-c1ccc(Cl)cc1Cl 1775971247 PZLMEPBZUNFPEI-UHFFFAOYSA-N 407.648 4.527 0 50 HJAA CC[C@H](NC(=O)[C@@H](C)c1cn(C)c2ccccc12)[C@H](O)c1ccc(C(F)(F)F)cc1 1875262229 NOJPLGSTMCLLQE-ONTRVFCTSA-N 418.459 4.929 0 50 HJAA Cc1cc(C)cc(C2=CCN(C(=O)NCCc3ccc(-n4cccn4)cc3)CC2)c1 1875335508 QICQVINBSHNVEF-UHFFFAOYSA-N 400.526 4.531 0 50 HJAA Fc1cccc(-c2nnc([C@@H]3CC34CCN(c3ncnc5cccc(F)c35)CC4)o2)c1 2325726472 FECVRHZPAKMXOB-INIZCTEOSA-N 419.435 4.732 0 50 HJAA CCOC(=O)c1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(C)cc2)cc1 1210664 OIMRSBGIUDCFFG-UHFFFAOYSA-N 402.450 4.676 0 50 HJAA CCOc1ccccc1OCCOCCOc1ccc(Br)cc1Cl 2984888 RWVSDDGKSBTARF-UHFFFAOYSA-N 415.711 4.976 0 50 HJAA COc1ccc(C)cc1CN1CCC(CNC(=O)Nc2cc(Cl)ccc2C)CC1 4821242 PUKRAGWAIYTVNE-UHFFFAOYSA-N 415.965 4.999 0 50 HJAA O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 17091245 GDMJYNBZVQAQBX-UHFFFAOYSA-N 417.852 4.609 0 50 HJAA CCn1c(COc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1cccc(C)c1C 17094079 GFDDASZNLNWMLJ-UHFFFAOYSA-N 424.570 4.841 0 50 HJAA CC(C)(C)c1ccc(OC(=O)c2cccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)cc1 18148845 BBMCBJUYOXPAOJ-NHCUHLMSSA-N 405.494 4.883 0 50 HJAA COC[C@@H]1CCCN1Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1 72438444 JMAUTUHHXVGION-QFIPXVFZSA-N 401.510 4.955 0 50 HJAA O=C(Nc1cc(N2CCCC2=O)ccc1Cl)c1ccc(Cl)nc1OC1CCC1 170595625 BZZSXPYPVIWUQY-UHFFFAOYSA-N 420.296 4.699 0 50 HJAA CN(c1ccccc1)[C@@H]1c2cccc3cccc(c23)[C@H]1NS(=O)(=O)c1ccccc1 239432877 WTDXZDCHSDVMFP-JWQCQUIFSA-N 414.530 5.051 0 50 HJAA O=C(c1ccc(-n2cnc3ccccc32)nc1)N1CC[C@@H](c2cccc(Cl)c2)C1 817605619 YVCYWXFYSRHSCX-GOSISDBHSA-N 402.885 4.704 0 50 HJAA CN(C)Cc1cnc(CN2CC(C)(C)[C@@H]2c2nccn2-c2cccc(Cl)c2)s1 952892332 GULKHZANEDBGHM-IBGZPJMESA-N 415.994 4.627 0 50 HJAA COCc1n[nH]c(NC(=O)[C@@H](C)Cc2ccc(OC)cc2)c1-c1ccc(Cl)cc1 1306449997 GXBCQLYWMXRVMH-AWEZNQCLSA-N 413.905 4.702 0 50 HJAA Cc1c(Br)cccc1C[C@@H](CO)CN[C@H](CC(C)C)c1ccncc1 2325841733 FERZIJIBEGYUFZ-DYESRHJHSA-N 405.380 4.681 0 50 HJAA Cc1cc(C(C)(C)C)oc1C(=O)N1CCN(C(=O)c2oc(C(C)(C)C)cc2C)CC1 664829 XGRZAMZYCBZPRM-UHFFFAOYSA-N 414.546 4.683 0 50 HJAA COc1ccc([C@@H]2[C@@H](Oc3ccccc3C)C(=O)N2c2ccc(F)cc2)cc1OC 720728 FFLVBTVPLFNGFL-DHIUTWEWSA-N 407.441 4.687 0 50 HJAA Cc1ccc(-c2csc3ncn([C@@H](C)C(=O)OCc4ccccc4)c(=O)c23)cc1 951883 VGYHKJIRLQCEOZ-INIZCTEOSA-N 404.491 4.738 0 50 HJAA Cc1cc(NC(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)c(C)cc1Br 1072550 WDVRSRKMBOGECP-ZDUSSCGKSA-N 421.722 4.711 0 50 HJAA CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 1111817 VFDPSEKTOYYICU-UHFFFAOYSA-N 410.543 4.533 0 50 HJAA O=C(C1c2ccccc2Oc2ccccc21)N1CCN(c2ccc(Cl)cc2)CC1 1112791 MRTQSEJYOTZQAD-UHFFFAOYSA-N 404.897 4.926 0 50 HJAA aggregator O=C(c1cccc2ccccc12)N1CCCN(C(=O)c2cccc3ccccc23)CC1 1457000 RBVWSGRZZAGFJR-UHFFFAOYSA-N 408.501 4.981 0 50 HJAA Cc1ccccc1Cn1cc(NC(=S)N2CCC(Cc3ccccc3)CC2)cn1 2798455 NYBVUJGEYMDYJV-UHFFFAOYSA-N 404.583 4.891 0 50 HJAA CCOc1ccc2nc(SCC(=O)Nc3ccc(C(F)(F)F)cn3)sc2c1 5568994 GIUQSNFLHGMIQB-UHFFFAOYSA-N 413.446 4.840 0 50 HJAA COc1ccc(-n2ncc([C@H](C)NCc3cnn(-c4ccc(Cl)cc4)c3)c2C)cc1 12314187 KGJDHRDBDHHBOG-INIZCTEOSA-N 421.932 4.879 0 50 HJAA CN(C[C@@H](O)c1ccccc1)C(=O)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1 14957821 RPKUYRWMOWVMIR-OAQYLSRUSA-N 420.896 4.878 0 50 HJAA Cc1ccc2cc(CN(CCc3ccc(F)cc3)C(=O)C3CC3)c(N(C)C)nc2c1 14973661 TVLWOKZDORJFRU-UHFFFAOYSA-N 405.517 4.730 0 50 HJAA c1ccc(-n2cc(CN3CCc4c([nH]c5ccccc45)[C@@H]3c3ccccn3)cn2)cc1 19731264 JMZSFCDCXGNTDB-SANMLTNESA-N 405.505 4.896 0 50 HJAA COc1ccc2nc(N3CCCCC3)c(/C=C3\N=C(c4ccccc4)OC3=O)cc2c1 20024471 HQXDEJZAPXJAEQ-JWGURIENSA-N 413.477 4.578 0 50 HJAA COc1ccc(-n2ncc([C@@H](C)NCc3cnn(-c4cccc(Cl)c4)c3)c2C)cc1 20821138 VZPZDLHSDDKWRX-MRXNPFEDSA-N 421.932 4.879 0 50 HJAA CCc1ccc([C@@H](CNC(=O)c2cc(-c3cccs3)on2)N2CCCCC2)cc1 32622366 RXZRCNKCDJHBHK-HXUWFJFHSA-N 409.555 4.923 0 50 HJAA Cc1nn2c(ncc3c(=O)n(Cc4ccccc4)ccc32)c1-c1ccc(Cl)cc1 40397589 JHMOJTGBVCWYBO-UHFFFAOYSA-N 400.869 4.721 0 50 HJAA O=C(Nc1cccc(-n2cccc2)c1)c1cccc(S(=O)(=O)Cc2ccccc2)c1 225553183 PDVRICOJVYXFIY-UHFFFAOYSA-N 416.502 4.704 0 50 HJAA O=C(O)c1ccc2c(c1)CCN(C(=O)OCC1c3ccccc3-c3ccccc31)CC2 328596990 CFNKRXFLJGSGOL-UHFFFAOYSA-N 413.473 4.735 0 50 HJAA CCOC(=O)c1ccc(NC(=O)[C@H](Sc2nc(C)cc(C)n2)c2ccccc2)cc1 334163424 RMWVQBQRXGFKTG-HXUWFJFHSA-N 421.522 4.742 0 50 HJAA O=S(=O)(c1ccc(OC2CC2)cc1)N1CCc2sccc2[C@H]1c1cccs1 1875317509 AJQUUNYOSFIJBV-FQEVSTJZSA-N 417.577 4.687 0 50 HJAA C[C@@H]1CNCC[C@@H]1N(C)C(=O)c1ccc(Oc2ccc(Oc3ccccc3)cc2)nc1 1875343223 GFTVEECSENOWEC-JPYJTQIMSA-N 417.509 4.736 0 50 HJAA Cc1nc(-c2cccc(C(=O)Nc3ccc(OCCn4ccnc4)cc3)c2)cs1 2325749397 VQQLXEZXPTYGIZ-UHFFFAOYSA-N 404.495 4.646 0 50 HJAA C[C@H](C(=O)N[C@@H](CC(=O)O)c1cc(Cl)cc(Cl)c1)c1c(F)cccc1F 2325877376 PTYBGVVUEPGLTC-VFZGTOFNSA-N 402.224 4.707 0 50 HJAA CC1=C(C(=O)OC2CCCCCCC2)[C@@H](c2ccccc2OC(C)C)NC(=O)N1 706333 ZGBYCOAJHXRKTR-OAQYLSRUSA-N 400.519 4.758 0 50 HJAA Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)c(C)c1 869916 POKWFJXFGUUKGS-UHFFFAOYSA-N 400.935 4.792 0 50 HJAA O=C(Nc1ccc(F)c(F)c1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 2769007 IVJGSHRZZWFHEK-UHFFFAOYSA-N 400.335 4.864 0 50 HJAA COc1ccccc1CNC(=O)c1cc(-c2ccccn2)nc2c(Cl)cccc12 2867763 NFEPCJRXRJVFFG-UHFFFAOYSA-N 403.869 4.889 0 50 HJAA CCCC[C@H](CC)C(=O)OCCOCCOCCOC(=O)[C@@H](CC)CCCC 3875637 FRQDZJMEHSJOPU-PMACEKPBSA-N 402.572 4.539 0 50 HJAA biogenic CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C(=O)c1ccc(F)cc1F 12432323 JLKTZRVKNUDATR-UHFFFAOYSA-N 406.904 4.645 0 50 HJAA Cc1ccc(-c2nn(-c3cccc(F)c3)cc2CNCc2cc(C(C)(C)C)[nH]n2)o1 12440928 AGBQWBVHFWYLNM-UHFFFAOYSA-N 407.493 4.890 0 50 HJAA COCC[C@@H]1CCCCN1Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2 12711450 NBTQMNPEWQRJHC-NRFANRHFSA-N 419.525 4.659 0 50 HJAA CC[S@](=O)c1ccccc1C(=O)Nc1ccc2[nH]c(-c3ccc(F)cc3)nc2c1 195583307 LLUCBPKPROROGC-LJAQVGFWSA-N 407.470 4.749 0 50 HJAA CC(C)(Oc1ccc(F)cc1)C(=O)Nc1ncc(C(F)(F)F)cc1Br 225553703 TYZZIWBHAUDYMH-UHFFFAOYSA-N 421.188 4.798 0 50 HJAA C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)o1)C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 245283704 OIWJNXFQILPYHM-JLHDYFKBSA-N 410.543 4.639 0 50 HJAA Cc1ccc(N2C(=O)CC[C@H](c3nc([C@H]4CCOC4)no3)[C@H]2c2cccs2)cc1 328594568 VBQDHUWVVSGAQD-KNBMTAEXSA-N 409.511 4.595 0 50 HJAA COC[C@@H](C)N(Cc1cccc(OC)c1OC)Cc1[nH]c2ccc(F)cc2c1C 824339251 XMPXBQUUXYRWFP-OAHLLOKOSA-N 400.494 4.670 0 50 HJAA O=C(CC1CCCC1)NC[C@H]1CCCN(Cc2cc(F)cc(C(F)(F)F)c2)C1 952967794 BWFFHOVPXIAAQJ-MRXNPFEDSA-N 400.460 4.753 0 50 HJAA CC(C)c1oc([C@H]2CCCN2C(=O)c2cccc3oc(=N)[nH]c23)nc1-c1ccccc1 1875340822 UCZAGGNEPQOBNY-QGZVFWFLSA-N 416.481 4.996 0 50 HJAA CCc1cccc2c(C(=O)COC(=O)c3ccn(-c4ccccc4Cl)n3)c[nH]c12 2325874172 CNWILSLEBNHFJI-UHFFFAOYSA-N 407.857 4.609 0 50 HJAA CCCC(=O)Nc1ccccc1NC(=O)COc1ccc(Br)cc1C 1130705 HWJDYQMFVMUJKN-UHFFFAOYSA-N 405.292 4.514 0 50 HJAA Fc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=N3)cc1 2247549 GWPOHHYTADEDPK-GOTSBHOMSA-N 414.415 4.769 0 50 HJAA Cc1ccc(NC(=O)c2cc(NC(=O)CCCC(=O)O)ccc2Cl)cc1Cl 2874010 OBSLJCFTNLQAND-UHFFFAOYSA-N 409.269 4.748 0 50 HJAA CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccccc1)C(=O)O 4521502 GBROUWPNYVBLFO-QHCPKHFHSA-N 401.462 4.563 0 50 HJAA biogenic,in-vitro CCc1cc(C(=O)N2CCC[C@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)n(C)n1 12057998 AGNPSIZZBNANEY-IBGZPJMESA-N 417.509 4.510 0 50 HJAA Cc1nn(C)c(Cl)c1CN[C@H]1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1 12072373 BJXQXZJDXKIQDP-SFHVURJKSA-N 401.917 4.510 0 50 HJAA COc1ccc(/C=C/C(=O)N2Cc3ccccc3O[C@@H](c3ccccc3)C2)cc1OC 12157614 KUMKEHYVDXTGJQ-IVYUTVGYSA-N 415.489 4.880 0 50 HJAA O=C(NCC[C@@H]1CCCCO1)c1csc2nc(-c3cccc(C(F)(F)F)c3)cn12 12316175 ZCOYGFKOWFUNIP-HNNXBMFYSA-N 423.460 4.771 0 50 HJAA O=C(CCC1CCN(C(=O)[C@@H]2CC=CCC2)CC1)NCc1cccc(C(F)(F)F)c1 12387162 CBCZGSHHQJIVDL-LJQANCHMSA-N 422.491 4.697 0 50 HJAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3c(C)[nH]c4ccccc34)C2=O)cc1C 19938967 FPQBKZQHKBUZKQ-RGVLZGJSSA-N 419.506 4.768 0 50 HJAA O=[S@@](Cc1cccc(NS(=O)(=O)C2=Cc3ccccc3CC2)c1)c1ccccc1 170627162 KBQSCOHGBIIPAN-NDEPHWFRSA-N 423.559 4.723 0 50 HJAA Cc1cc(C(=O)N2CCN(Cc3ccccn3)C[C@H]2C)sc1-c1ccc(F)cc1 225384301 ROXSKPNCVYCXEM-QGZVFWFLSA-N 409.530 4.604 0 50 HJAA CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccccc3C(=O)Nc3cccc(Cl)c3C)C(=O)[C@@H]21 239164818 MZBQXBFKILEUNT-ZEPOWFQYSA-N 420.896 4.602 0 50 HJAA O=C(c1ccc(CSc2ccccn2)cc1)N1CCN(c2ccccc2Cl)CC1 828157807 WPLNTUJOOKKFNL-UHFFFAOYSA-N 423.969 4.990 0 50 HJAA Cc1cc(C(=O)N2CCC[C@@H](c3nc(CC(C)C)no3)C2)c2cccc(Cl)c2n1 952964806 DMFYNKLUHQLWCZ-OAHLLOKOSA-N 412.921 4.798 0 50 HJAA CC(C)(C)c1ccc2[nH]c(C(=O)NCCCc3nc(-c4ccccc4)no3)cc2c1 1875311444 ZHPBFJBUHNYDMJ-UHFFFAOYSA-N 402.498 4.878 0 50 HJAA O=C(Nc1ccccc1NC(=O)c1ccc2ccccc2n1)c1cc(-c2ccco2)[nH]n1 2325701028 RZBGUGGTSDRGJR-UHFFFAOYSA-N 423.432 4.723 0 50 HJAA Cc1nn(Cc2ccc(F)cc2)c2sc(-c3nc([C@H](N)c4ccccc4)no3)cc12 2325705557 FNSPFUBQRKTGSE-LJQANCHMSA-N 419.485 4.692 0 50 HJAA CCOC(=O)c1cc(C(=O)c2ccc(F)cc2)n2cnc(-c3ccc(OC)cc3)cc12 637443 HDSDVUUXKIPILN-UHFFFAOYSA-N 418.424 4.557 0 50 HJAA COc1cc(NC(=O)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cccnc1 670790 FJYUXKUMGHHTRO-UHFFFAOYSA-N 416.264 4.902 0 50 HJAA Fc1cccc(Cl)c1Cn1cc(Cl)c(NC(=S)NCCc2ccccc2)n1 2792551 RPHQRZVCHWLPGM-UHFFFAOYSA-N 423.344 4.906 0 50 HJAA COC(=O)c1ccc(Cl)c(NC(=O)CSCc2c(F)cccc2Cl)c1 2890751 SXXWHEXYEZSKIA-UHFFFAOYSA-N 402.274 4.791 0 50 HJAA COc1ccc(-c2noc(CN(C(=O)Nc3cccc(C)c3)C(C)C)n2)cc1OC 4512819 PHDUVUHFRDZXDQ-UHFFFAOYSA-N 410.474 4.505 0 50 HJAA O=C(CNC(=O)c1ccc(Cl)cc1)OCC(=O)c1ccc(C2CCCCC2)cc1 4844901 DKXLLRCJNLTHTB-UHFFFAOYSA-N 413.901 4.544 0 50 HJAA CC[C@H](C(=O)c1ccccc1)[C@@H]1c2cc(Br)ccc2OC(=O)[C@@H]1C(C)=O 4872397 KIBXHWGMCRKKCS-KFKAGJAMSA-N 415.283 4.566 0 50 HJAA CCCN1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(OCC)cc3)=NN12 6043274 WFEJIPNTUSZWGR-QHCPKHFHSA-N 405.542 4.831 0 50 HJAA COc1ccc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)cc1 12320047 RTHWJTSKQJWTDC-UHFFFAOYSA-N 417.509 4.733 0 50 HJAA COc1cc(OC)cc(C2=NN(C(C)=O)[C@H](c3ccc(OC)c4ccccc34)C2)c1 170618915 FIFQRWLTFHVERC-QHCPKHFHSA-N 404.466 4.563 0 50 HJAA Cc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1CNc1ccc(C(N)=O)cc1 225498078 ZIIVUFYGSAVXOO-UHFFFAOYSA-N 423.731 4.911 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccc(F)cc2)cc1 824692943 ASPIXFYQIRIHEH-UHFFFAOYSA-N 401.441 4.617 0 50 HJAA Cc1cc2cc(C(=O)N3CCC4(CC3)OCCc3c4[nH]c4ccccc34)ccc2o1 1704297770 CHGBNWAFOXYTQR-UHFFFAOYSA-N 400.478 4.927 0 50 HJAA O=C(c1cccs1)C1CCN(C(=O)NCc2ccc(-c3cccnc3)cc2)CC1 1875262808 UEDFBOPMSSGLRP-UHFFFAOYSA-N 405.523 4.615 0 50 HJAA COc1ccc(C(=O)C[C@@H](c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 662472 XPLADPIUTYFBBX-DEOSSOPVSA-N 424.518 4.800 0 50 HJAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)COc3ccccc3Cl)c2C(N)=O)C1 668580 BGDQEKOGPZDPCQ-LBPRGKRZSA-N 420.962 4.669 0 50 HJAA CCOc1cc(OCC)cc(C(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)c1 1206425 DIVPRQHEQHGINY-UHFFFAOYSA-N 403.438 4.940 0 50 HJAA O=C(Nc1nnc(Cc2cccc(Br)c2)s1)Nc1ccccc1F 2357206 ZFKKRDLPRNLYTM-UHFFFAOYSA-N 407.268 4.675 0 50 HJAA CC(C)(C)OC(=O)COc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1 4262886 IOYLLOAKFREHCC-UHFFFAOYSA-N 409.463 4.790 0 50 HJAA biogenic CCc1c(C)sc(NC(=O)c2ccn(CC)n2)c1C(=O)Nc1cccc(Cl)c1 6489832 OKQSDXHHYXHRFM-UHFFFAOYSA-N 416.934 4.993 0 50 HJAA O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1cc(Cl)ccc1Cl 10313130 SOVLIKOXDAEAQI-UHFFFAOYSA-N 400.265 4.571 0 50 HJAA Cc1ccccc1-c1cc2c(c(O[C@H]3CCOC3)c1)OCCN(Cc1ccoc1)C2 11880268 LOYNHUZLMRMBHA-QFIPXVFZSA-N 405.494 4.817 0 50 HJAA Cc1ccccc1-c1cn[nH]c1C1CCN(C(=O)c2cnn(-c3ccccc3)c2)CC1 12151246 QRWFNRXWOHFMGT-UHFFFAOYSA-N 411.509 4.591 0 50 HJAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2CC(=O)NC2CCCCC2)cc1 12420650 JBBLCTXSNSOSSX-AREMUKBSSA-N 417.553 4.573 0 50 HJAA biogenic,in-vitro COC(=O)Cn1nc(C)c2c(C(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc21 20615108 VUNAWCQEGLXAAO-UHFFFAOYSA-N 400.212 4.824 0 50 HJAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(Cc2cccc(Cl)c2)C3)n1 55309584 BTHLYKPWJNODBT-UHFFFAOYSA-N 410.901 4.814 0 50 HJAA Cc1cc2nc(N3CCC(C(=O)NCc4ccccc4Cl)CC3)nc(C)c2cc1C 299774340 GRSIICZEBHDISO-UHFFFAOYSA-N 422.960 4.741 0 50 HJAA O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CC[C@]2(C1)C(=O)Nc1ccccc12 777848173 IDMNMWXPALSCDF-HHHXNRCGSA-N 419.484 4.638 0 50 HJAA COc1cccc(-c2nc(-c3c[nH]c4ccccc34)[nH]c2-c2oc(C)cc(=O)c2O)c1 1848443280 CYEUCUXDCJILCI-UHFFFAOYSA-N 413.433 4.868 0 50 HJAA Cc1ccc(N2C[C@@H](C(=O)Nc3cc(F)c(Br)cc3C)CC2=O)c(C)c1 1857799568 LNWLNHLIWAALPS-AWEZNQCLSA-N 419.294 4.505 0 50 HJAA C[C@H](NC(=O)CN(C)Cc1cccc(N2CCCC2)c1)c1ccc(Cl)cc1Cl 1875346211 WUZGEFJRPJBRDJ-INIZCTEOSA-N 420.384 4.903 0 50 HJAA Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)OCc3ccccc3Cl)cc2)cc1 1127769 MUSXGDBJEKNKSA-UHFFFAOYSA-N 414.910 4.979 0 50 HJAA O=C(NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1)c1cccc(Cl)c1 2235603 BIXYNMYPJYWAOJ-UHFFFAOYSA-N 408.870 4.670 0 50 HJAA Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c(C)c1 4548440 MLRKJFIARZMCDU-UHFFFAOYSA-N 408.523 4.973 0 50 HJAA O=C(c1ccccc1O)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 20509401 OGAVANMOCWPBFA-HSZRJFAPSA-N 406.913 4.593 0 50 HJAA Cc1cc2nc(CN(C)Cc3nc(-c4ccc(C(F)(F)F)cc4)no3)[nH]c2cc1C 20997728 HRWVKZLEZIRGRF-UHFFFAOYSA-N 415.419 4.881 0 50 HJAA COc1cccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@H](c2ccccc2)N2NC=NC2=N3)c1 25783711 RWQOEKGAOSICQI-DQEYMECFSA-N 422.488 4.808 0 50 HJAA O=C(Nc1ccc(F)c(Cl)c1)c1cc2n(n1)C[C@H](c1ccc(Cl)cc1)OC2 169772007 OKJVYJACEHVXAV-GOSISDBHSA-N 406.244 4.853 0 50 HJAA CC[C@H](NC(=O)CSc1nc2cc(OC)ccc2[nH]1)C12CC3CC(CC(C3)C1)C2 252479660 BJKCESYSEYHAOV-PBVNKPPYSA-N 413.587 4.775 0 50 HJAA CCCc1c(NC(=O)CCCc2ccc3c(c2)CC(=O)N3)cnn1-c1ccc(C)cc1 432579501 KMCUAGQGPZNVPW-UHFFFAOYSA-N 416.525 4.589 0 50 HJAA Cn1c(C(=O)N(CCOc2ccccc2)C[C@@H]2CCCO2)cc2c(Cl)cccc21 952980644 AHKORDTWTLZBLD-SFHVURJKSA-N 412.917 4.532 0 50 HJAA Cc1cc(F)c(S(=O)(=O)NCc2cccc(Oc3ccccc3F)c2)c(F)c1 1475457041 YDPMHXREPSOLSL-UHFFFAOYSA-N 407.413 4.683 0 50 HJAA O=C(N[C@H]1CCc2cc(C(=O)O)ccc2C1)OCC1c2ccccc2-c2ccccc21 1857783230 ZVOIAKNWGSQRAB-IBGZPJMESA-N 413.473 4.781 0 50 HJAA COC(=O)c1c(NC(=O)Cc2ccccc2)sc(C(=O)Nc2ccccc2C)c1C 668833 XQYQYMFZSHZSLQ-UHFFFAOYSA-N 422.506 4.585 0 50 HJAA Cc1ccc(OCC(=O)Nc2nc(-c3ccccc3)cs2)c(Br)c1 706921 MKYDHLPJPCASFF-UHFFFAOYSA-N 403.301 4.899 0 50 HJAA CCOc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 1110669 DNFCCOUWSUZJHE-UHFFFAOYSA-N 424.522 4.755 0 50 HJAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1ccccc1OC 1194592 NBWGAMABKUIQCO-UHFFFAOYSA-N 411.479 4.861 0 50 HJAA O=C(O)CSc1nnc(-c2ccc(OCc3ccccc3)cc2)n1-c1ccccc1 2866938 YYJWWAHWKYLQGU-UHFFFAOYSA-N 417.490 4.690 0 50 HJAA Cc1nc2ccc(Br)cc2c2c1C[C@@H]([C@](C)(Cl)Br)O2 3983857 CVHUBQBRMHLQCZ-JSGCOSHPSA-N 405.517 4.959 0 50 HJAA biogenic CCOc1cc(CNC[C@@H]2CCCO2)cc(Br)c1OCc1ccccc1 4510534 ACRSXWCBWLCAOT-SFHVURJKSA-N 420.347 4.695 0 50 HJAA CC(C)Oc1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c3ccccc3n2)c1 5048503 GKQFTZFCFQTSJC-UHFFFAOYSA-N 403.526 4.513 0 50 HJAA C[C@@H](NC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2)C(=O)Nc1ccc(F)cc1F 5073563 VEILVRXYPMJDAB-NJXAFLLQSA-N 404.501 4.795 0 50 HJAA Cc1cc(C(=O)N(Cc2cccc(OCCc3cccs3)c2)C2CCCC2)n(C)n1 11814753 IBPRKZZURGFUIW-UHFFFAOYSA-N 423.582 4.997 0 50 HJAA CN(Cc1cc2ccccc2s1)C(=O)CCc1nnc(CCc2ccccc2)o1 11933045 DEADUMCSGCTXCB-UHFFFAOYSA-N 405.523 4.661 0 50 HJAA CN(C(=O)c1cc(-c2csc3ccccc23)cc(-n2cnnn2)c1)C1CCCCC1 12212432 GURCQQKXKOUQCV-UHFFFAOYSA-N 417.538 4.949 0 50 HJAA OC[C@]1(Cc2ccccc2F)CCCN(C2CCN(c3ccc(Cl)cc3)CC2)C1 12448719 HRYMJGUMZOQFGW-DEOSSOPVSA-N 416.968 4.765 0 50 HJAA Cc1cccc(-c2ccc(NC(=O)C3CCN(C(=O)c4scnc4C)CC3)cc2)c1 12587751 RTOPZEUSPKAAOT-UHFFFAOYSA-N 419.550 4.918 0 50 HJAA COC(=O)c1cc(-c2ccccc2)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12 13645665 DLXIAZRBEIJOKD-UHFFFAOYSA-N 412.371 4.627 0 50 HJAA CCOc1cc(/C=C2\SC(=O)NC2=O)ccc1OCCOc1ccccc1Cl 15800442 GGNSDIAKGKATAS-PDGQHHTCSA-N 419.886 4.520 0 50 HJAA O=C(c1cnn2ccccc12)N1CCC[C@H](CCc2cccc(C(F)(F)F)c2)C1 71745576 YSQINVQMNRLDHC-QGZVFWFLSA-N 401.432 4.838 0 50 HJAA C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1 239309981 HZKVNARUPWAUGY-IECBHUPTSA-N 420.553 4.662 0 50 HJAA CC(C)(C)OC(=O)N[C@H]1CCC[C@@H](NC(=O)c2c(F)cc(C(F)(F)F)cc2F)C1 253419557 PLLVHUDTIZZOFO-NEPJUHHUSA-N 422.394 4.549 0 50 HJAA CN(Cc1ccc(C(F)(F)F)cc1)C(=O)[C@H]1C[C@@H](c2ccccc2)N2CCC[C@H]12 299771557 QVAYIMUXPSDTPD-HBMCJLEFSA-N 402.460 4.889 0 50 HJAA Cc1ccc(S(=O)(=O)N(C)[C@H](c2ccccc2)c2ccccc2Br)o1 1309822128 HQQIXQSCEKHZEO-LJQANCHMSA-N 420.328 4.761 0 50 HJAA COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1nc(OC)ccc1Cl 1875335726 DTXQDMHMKKWSST-UHFFFAOYSA-N 402.859 4.511 0 50 HJAA COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)cc1Cl 1069527 IVGMFPNCPINZIY-LBPRGKRZSA-N 420.962 4.912 0 50 HJAA COc1cc(NC(=S)Nc2ccc3c(C)cc(=O)oc3c2)c(OC)cc1Cl 2857098 PXBPTHVYPKFJJO-UHFFFAOYSA-N 404.875 4.581 0 50 HJAA O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccccc1Br 2950349 HRYUCQDZVIVUCV-UHFFFAOYSA-N 411.234 4.574 0 50 HJAA Cc1cc(-c2ccnc(-n3ncc(C(=O)N4CCC[C@H](C)C4)c3C3CC3)n2)c(C)s1 11783411 KTSQGJDKLRZBOD-AWEZNQCLSA-N 421.570 4.757 0 50 HJAA Cc1ccc(CNC(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)o1 14955842 GWULOSZCNIZQKO-UHFFFAOYSA-N 418.537 4.604 0 50 HJAA O=C(c1cccc2c1C(=O)N(c1ccccc1)C2)N1CCc2[nH]c3ccccc3c2C1 20715136 UXQVJBSECRFDEU-UHFFFAOYSA-N 407.473 4.527 0 50 HJAA biogenic C[C@H]1CN(C(=O)c2ccc(-c3ccccc3)nc2N(C)Cc2ccccc2)C[C@@H](C)O1 20909881 JPBGEXDREHFYKM-BGYRXZFFSA-N 415.537 4.634 0 50 HJAA O=C(NC[C@@H](c1ccco1)N1CCCCC1)c1cc(-c2ccc3c(c2)CCCC3)on1 21351959 DIZOFQWVBOPTFY-QFIPXVFZSA-N 419.525 4.770 0 50 HJAA CN(Cc1ccc2cc(F)ccc2n1)CC1CCN(CCc2cccc(F)c2)CC1 67818738 IAAPNSPXHPSXMK-UHFFFAOYSA-N 409.524 4.900 0 50 HJAA C[C@@H](NC(=O)C1(c2cncc(Br)c2)CC1)c1ccc(-c2ccncc2)cc1 409774913 ODXDCDSXNPLIOD-OAHLLOKOSA-N 422.326 4.815 0 50 HJAA O=C(O[C@H](c1ccccc1)c1nc(-c2ccccc2)no1)c1c(F)cc(O)cc1F 787707103 ACNCBOGREHCYRS-LJQANCHMSA-N 408.360 4.667 0 50 HJAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccncc2)cc1 1775964948 NDRBVYMFOUWDEU-UHFFFAOYSA-N 412.493 4.653 0 50 HJAA CC(C)(C)c1ccc(-c2nc([C@@H]3CCO[C@H]3C(F)(F)F)n(C3CSC3)n2)cc1 1875347998 FDELKPSFNRIRMW-HZPDHXFCSA-N 411.493 4.965 0 50 HJAA CC1(C)Cc2c(sc3nc(SCC(=O)c4ccccc4)nc(N)c23)CS1 1306813 HYQHQLZMRNLSOY-UHFFFAOYSA-N 401.582 4.816 0 50 HJAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N(C)c4ccccc4)c3n2)cc1 2770247 GSAFZSZKBUACHY-UHFFFAOYSA-N 408.408 4.619 0 50 HJAA Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1 2811854 NDWZSRIEJZANJS-UHFFFAOYSA-N 400.887 4.702 0 50 HJAA CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O 3864259 ANRGOALEWVPWRX-HOTGVXAUSA-N 415.511 4.730 0 50 HJAA Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCC(C)CC4)c3n2)cc1 4602856 KMEKEQRUCMNIBN-UHFFFAOYSA-N 402.420 4.596 0 50 HJAA CC(C)c1nc(C(=O)N(C)CC2CCN(CCc3ccc(Cl)cc3)CC2)cs1 11840410 OJQWOTIJFPZAKK-UHFFFAOYSA-N 420.022 4.947 0 50 HJAA CSc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2nc(C)c[nH]2)cc1 11935369 WQKSRRJGHHAEOK-NRFANRHFSA-N 402.523 4.709 0 50 HJAA Cc1cccc(-n2ccnc2CN(C)C[C@H]2CCCN(CCc3ccc(F)cc3)C2)c1 11936391 YNICGQXXLHDTHP-HSZRJFAPSA-N 420.576 4.706 0 50 HJAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)C2=CCCC2)CC1 12430600 TWLBWWDKLNWFSG-UHFFFAOYSA-N 403.570 4.741 0 50 HJAA O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(C[C@H]2CC=CCC2)CC1 12749492 PZEVPANMIDDNAC-QFIPXVFZSA-N 406.574 4.838 0 50 HJAA COc1ccccc1/C=C/CN1CCC[C@@H](CCC(=O)NCc2ccccc2F)C1 13594322 STLANVPBNLOVOP-OEMHODTASA-N 410.533 4.656 0 50 HJAA O=C(Nc1ccc(-n2cccn2)cc1)[C@H]1CCCCN1Cc1ccc(Cl)s1 20538493 FZTRROXWFXGLRP-GOSISDBHSA-N 400.935 4.580 0 50 HJAA CSc1nnc(CN(C)Cc2ccc(-c3ccccc3C)cc2)n1C[C@H]1CCCO1 55309014 JHQZRLKBTGJZKD-OAQYLSRUSA-N 422.598 4.786 0 50 HJAA O=C1C[C@@H](N(Cc2ccccc2)Cc2ccccc2)C(=O)N1c1cccc(Cl)c1 100519185 NJWYFJGZNOVTAE-JOCHJYFZSA-N 404.897 4.674 0 50 HJAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]12C 257357015 LOJPGRHPJBGMMF-HRUJDLHYSA-N 404.591 4.775 0 50 HJAA O=C(Nc1n[nH]cc1C1CC1)c1ccc(COc2ccccc2Br)cc1 1469397272 SAIZGDCXEQEULY-UHFFFAOYSA-N 412.287 4.881 0 50 HJAA O=C(CCc1ccc(-c2cccs2)o1)N1CCC([C@@H](O)c2cccs2)CC1 1506400186 ITWYQAOEMKTPCX-OAQYLSRUSA-N 401.553 4.974 0 50 HJAA C[C@H](NC(=O)NCCCN1CCCC[C@H]1C)c1ccc(Oc2cccnc2)c(F)c1 1875260897 DXAYMXSXPCZUFF-MSOLQXFVSA-N 414.525 4.638 0 50 HJAA O=C(NCc1nnc(O)c2ccccc12)c1ccc(-c2cccc(C(F)(F)F)c2)cc1 2325806355 KEXQLNSKNKISCS-UHFFFAOYSA-N 423.394 4.951 0 50 HJAA CCOc1ccc([C@H](NC(=O)c2cc3c(Cl)cc(Cl)cc3[nH]2)C(=O)OC)cc1 2325860511 KLEDTKAHILOGFU-SFHVURJKSA-N 421.280 4.518 0 50 HJAA CCOc1ccc([C@H](NC(=O)c2ccc(F)cc2)c2ccc(OC)c(OC)c2)cc1 709587 JUCCXNFAUVRVCY-QHCPKHFHSA-N 409.457 4.761 0 50 HJAA COc1ccc([C@H]2[C@H](Oc3ccccc3C)C(=O)N2c2ccc(F)cc2)cc1OC 720729 FFLVBTVPLFNGFL-GOTSBHOMSA-N 407.441 4.687 0 50 HJAA CN1C(=O)N(c2ccccc2)[C@@H](NC(=O)Nc2ccc(Cl)c(Cl)c2)C1(C)C 751751 KFLQDCPCFIVCKW-MRXNPFEDSA-N 407.301 4.792 0 50 HJAA COc1cc2c(cc1OC)[C@H](C)N(C(=O)C(c1ccccc1)c1ccccc1)CC2 799858 OKDLGQDNHVREDD-SFHVURJKSA-N 401.506 4.982 0 50 HJAA biogenic COc1ccc(C2(C(=O)Nc3ccc(Cl)c(Cl)c3)CCOCC2)cc1OC 1117306 DGRXYJSQQXFAHP-UHFFFAOYSA-N 410.297 4.698 0 50 HJAA O=C(CSc1nnc(COc2ccc3ccccc3c2)o1)Nc1ccccc1F 1146233 RWHKRICXYVEZFX-UHFFFAOYSA-N 409.442 4.672 0 50 HJAA CCOC(=O)c1c(NC(=O)/C=C/c2ccc(F)cc2)sc2c1CC(C)(C)OC2 1147757 IQOUWIPEMOIQOP-JXMROGBWSA-N 403.475 4.567 0 50 HJAA COC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)sc2c1CC[C@@H](C)C2 1199896 WGAIMTSNIBXJOK-GFCCVEGCSA-N 410.495 4.875 0 50 HJAA COc1cccc(NC(=O)Nc2nnc(COc3ccc(Cl)cc3C)s2)c1 2321799 UXQADBMDPWVQGV-UHFFFAOYSA-N 404.879 4.732 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Oc2ccccc2)cc1OC 3002908 RMQDMIZVHSQGRR-UHFFFAOYSA-N 400.434 4.776 0 50 HJAA O=C(c1ccccc1-n1cccn1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccn1 11821872 PFFBHWPMXJZCBO-RUZDIDTESA-N 419.488 4.537 0 50 HJAA O=C(C1CCCCC1)N(Cc1ccc(OC[C@H]2CCOC2)cc1)Cc1cccnc1 11910954 UMMXZGCJTKSQLV-QFIPXVFZSA-N 408.542 4.606 0 50 HJAA CCn1c(CN2CCC[C@H](CCC(=O)Nc3ccccc3F)C2)nc2ccccc21 12303755 KAXVIWIHYNLNQA-GOSISDBHSA-N 408.521 4.826 0 50 HJAA CCOC(=O)C1(CC2CC2)CCN(C(=O)c2cc(C)nc3ccc(CC)cc23)CC1 12441023 FQILFKXZTOIJNR-UHFFFAOYSA-N 408.542 4.691 0 50 HJAA COc1ccc(-c2cc3c(c(OC)c2)OCCN(Cc2ccccc2OC)C3)cc1 14881420 OESLHONMCQJWOX-UHFFFAOYSA-N 405.494 4.774 0 50 HJAA COc1cccc(-c2nc(CN(C)Cc3nc4ccccc4s3)c(C)o2)c1OC 19794938 NYHPSNWRXIUYTJ-UHFFFAOYSA-N 409.511 4.909 0 50 HJAA O[C@H](CN1CCN(c2cccc(Cl)c2)CC1)Cn1c2ccccc2c2ccccc21 19865614 SIOITYYNMBHSOZ-OAQYLSRUSA-N 419.956 4.631 0 50 HJAA COc1ccccc1NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20166741 PUPPJPUFTOTPAU-UHFFFAOYSA-N 401.510 4.634 0 50 HJAA CC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc4c(c3)OCO4)nc21 20603560 PDPVCJUTJREZRV-VIFPVBQESA-N 405.426 4.758 0 50 HJAA COc1ccccc1CN(Cc1cccnc1)Cc1coc2ccc(C)cc2c1=O 55252809 DMCRBFYHXUFTRG-UHFFFAOYSA-N 400.478 4.707 0 50 HJAA CC[C@H](NC(=O)N[C@H](Cc1ncc[nH]1)c1ccccc1)c1ncc(-c2ccccc2)[nH]1 1875252686 LUIBVPQPIGRYJC-VQTJNVASSA-N 414.513 4.534 0 50 HJAA Cc1ccc(C(=O)OCCNc2ncc(C(F)(F)F)cc2Cl)c2cccnc12 2325854141 PPEDJLPGFLUWLF-UHFFFAOYSA-N 409.795 4.879 0 50 HJAA COc1ccc2c(c1)CCOC21CCN(C(=O)c2[nH]c3ccccc3c2Cl)CC1 2356153817 WFNQGUYKRKQPEQ-UHFFFAOYSA-N 410.901 4.534 0 50 HJAA COc1ccccc1N1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1 628293 VUPGVMHWDMZTJI-UHFFFAOYSA-N 402.523 4.694 0 50 HJAA CCN(CC)C(=O)c1sc(NC(=O)Nc2cccc(Cl)c2)c(C(=O)OC)c1C 656178 COTXTWPFPGZLFZ-UHFFFAOYSA-N 423.922 4.623 0 50 HJAA COc1ccc(C)cc1NC(=O)c1ccc(OCC(=O)Nc2ccc(Cl)cc2)cc1 958128 ADNZDIJZPUPWNU-UHFFFAOYSA-N 424.884 4.927 0 50 HJAA CCCc1ccc(OCc2ccc(C(=O)Nc3ccccc3C(=O)OC)o2)c(OC)c1 1083487 CHBFEQWFFHDSSP-UHFFFAOYSA-N 423.465 4.859 0 50 HJAA COC(=O)c1ccc(COC(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1 1127647 LDEZELWKOWBSIF-UHFFFAOYSA-N 414.417 4.547 0 50 HJAA CCc1ccc(NC(=O)CSc2nnc(Cc3cccc4ccccc34)n2C)cc1 1159623 XSFISLBWSXHJLR-UHFFFAOYSA-N 416.550 4.852 0 50 HJAA COc1ccc(CNc2nc(-c3ccccc3)nn2C(=O)CCc2ccccc2)cc1 2851680 FQKQSMIRFZWUCA-UHFFFAOYSA-N 412.493 4.839 0 50 HJAA O=C(Cn1nc(-c2ccc3ccccc3c2)ccc1=O)Nc1cccc(C(F)(F)F)c1 10131984 GJHGJXLVSQLUBZ-UHFFFAOYSA-N 423.394 4.721 0 50 HJAA Cc1ccc(-n2cc(CN[C@H](C)c3cnn(C)c3C)c(-c3ccc(F)cc3)n2)cc1 12315743 MBDOYHYQUXBBFT-QGZVFWFLSA-N 403.505 4.880 0 50 HJAA COc1ccc(CN2CCC[C@@H](C(=O)c3ccc(Cl)cc3C)C2)c(OC)c1OC 12438680 DUQBZXDLTJIMBN-MRXNPFEDSA-N 417.933 4.769 0 50 HJAA C(=C/c1ccco1)\CN(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@H]1CCCO1 12756954 BCZZAPLMCNLTPJ-NJPAJDIVSA-N 420.597 4.653 0 50 HJAA CCn1cc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2cccc(OC)c2)c(C)n1 20598787 AFEPGCWUZSBSPH-RUZDIDTESA-N 400.526 4.849 0 50 HJAA Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CN(C)CCc1cn[nH]c1 20775482 UTMROGFDOCHYPW-UHFFFAOYSA-N 407.468 4.524 0 50 HJAA CCCc1cc(C(=O)OCC)c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3=C(C)C)[C@H]2C(=O)O)s1 101710076 UURQRNAEFYOBCJ-DFEHZGFQSA-N 419.543 4.509 0 50 HJAA C[C@H]1CC[C@@H](C)CN1C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccccc1)N2 245240758 SJUIOMIHNPPKAB-CXHZTBPHSA-N 406.452 4.804 0 50 HJAA Cn1ccnc1SC[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 253499726 UWCHXMLXDXSLPL-HUKRRQNXSA-N 418.647 4.647 0 50 HJAA O=C(NCc1ccccn1)c1sccc1Oc1ncc(C(F)(F)F)cc1Cl 263639749 HEOCTEOQLYWPTQ-UHFFFAOYSA-N 413.808 4.933 0 50 HJAA C[C@H](NC(=O)CCC(=O)c1cccc2ccccc12)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 827989664 NWPYXNKQKUDYRI-XYMSZAAOSA-N 405.538 4.639 0 50 HJAA CN1CCN(S(=O)(=O)c2cccc(Sc3ccccc3)c2)[C@@H](c2ccccc2)C1 1309018691 VVZDSAOFXMFZSC-HSZRJFAPSA-N 424.591 4.515 0 50 HJAA Cc1cc(C)n(Cc2cccc(C(=O)N3CCCC[C@H]3CCc3cccc(O)c3)c2)n1 1506417631 SCYMCRZUPXEQKF-DEOSSOPVSA-N 417.553 4.881 0 50 HJAA COc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)O[C@@H]4CCC[C@H]4C)c3C)C2)cc1OC 1068747 UCKFFBVDVCNULF-ACWOFJMJSA-N 411.498 4.598 0 50 HJAA CC[C@H](Sc1nncn1C)C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 1117034 BVSQJJFCHGADCK-KRWDZBQOSA-N 423.567 4.910 0 50 HJAA Cc1c(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2)oc2ccccc12 1178077 QJSJYHXVPCYPNR-UHFFFAOYSA-N 419.462 4.713 0 50 HJAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(N2CCCCC2)cc1 1179995 HZUNGXHMCQOGKP-UHFFFAOYSA-N 419.550 4.966 0 50 HJAA O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1cccs1 1184292 HRTSJPMAZCFFQK-UHFFFAOYSA-N 415.927 4.781 0 50 HJAA Cn1ccnc1SC[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 4032236 UWCHXMLXDXSLPL-QDUWDTIESA-N 418.647 4.647 0 50 HJAA COc1cc([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3S2)ccc1O 5441652 LEFSSOXXUTTWQA-FQEVSTJZSA-N 409.463 4.726 0 50 HJAA biogenic COCCN(Cc1ccc(O)c(Cl)c1)CC1CCN(Cc2ccccc2F)CC1 11754166 MUWIKGFBFFXFOM-UHFFFAOYSA-N 420.956 4.545 0 50 HJAA CC(=O)c1ccccc1-c1ccc2c(c1)C[C@H](CNC(=O)c1cc(F)cc(F)c1)O2 12243976 GHMCTXYSYICRAI-HXUWFJFHSA-N 407.416 4.568 0 50 HJAA O=C(c1cn(Cc2ccc(F)cc2Cl)nn1)N1CCCC[C@H]1c1ccc(F)cc1 12587856 KFKXJVPLQVZYIM-FQEVSTJZSA-N 416.859 4.625 0 50 HJAA O=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)c1cc(-c2ccc(F)cc2)no1 12849013 YWKNCCDFIZCXCJ-UHFFFAOYSA-N 406.461 4.855 0 50 HJAA COc1cc(-c2ccc(C)cc2)cc2c1OCCN(C(=O)[C@@H]1CCOC(C)(C)C1)C2 15005826 KMRKFQFYRXVPIE-LJQANCHMSA-N 409.526 4.597 0 50 HJAA COc1cccc(-c2nn(-c3ccccc3)cc2CN(Cc2cnn(C)c2)C(C)C)c1 15079016 IDFWIQBGMOKSOG-UHFFFAOYSA-N 415.541 4.692 0 50 HJAA Cc1ccccc1-c1cn[nH]c1[C@@H]1CCCN(C(=O)c2cccc(-n3cccn3)c2)C1 19839351 YRXBWLWIPDTVGI-HXUWFJFHSA-N 411.509 4.591 0 50 HJAA O=C(c1cccs1)N1CC[C@H]2[C@H](CCCN2C/C(Cl)=C/c2ccccc2)C1 20908102 QMIHYCZJJNOFSB-RSVJBFTISA-N 400.975 4.955 0 50 HJAA CCN(Cc1ccccc1)C(=O)c1csc2c1CCN(Cc1c(C)noc1C)C2 426726908 PTTMYEVHRPHSRA-UHFFFAOYSA-N 409.555 4.574 0 50 HJAA O=C(CCc1ccc(-c2cccs2)o1)N[C@H]1CCCN(Cc2cccs2)C1 828012975 FLBHHOHKFAEPKW-INIZCTEOSA-N 400.569 4.783 0 50 HJAA O=C(Nc1ccccc1C(=O)N1CCCC1)c1cc2cc(Cl)c(Cl)cc2[nH]1 2325708518 WIFMKMJZYJVASW-UHFFFAOYSA-N 402.281 4.963 0 50 HJAA CCCc1ccc(OCC(=O)Oc2ccc(C(=O)Nc3ccc(OC)cc3)cc2)cc1 959366 SPOSEGYHTVTVCH-UHFFFAOYSA-N 419.477 4.884 0 50 HJAA Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)OCc3ccc(Cl)cc3)cc2)cc1 1135867 OAPUEILDIIAEAA-UHFFFAOYSA-N 414.910 4.979 0 50 HJAA Cc1cccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)c1C 1137876 ZZZZVAQYVLZYGQ-UHFFFAOYSA-N 422.550 4.754 0 50 HJAA COc1ccccc1NC(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1 2879009 FQWKUDZMAALJTC-UHFFFAOYSA-N 422.535 4.735 0 50 HJAA C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(I)cc1 5028110 JNZNQTNGBBVPLY-UHSVVUDUSA-N 409.311 4.685 0 50 HJAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)c1ccc(Cl)cc1 9542780 UDIQFSBXXFDKMY-UHFFFAOYSA-N 422.897 4.978 0 50 HJAA CCN(Cc1cnn(C)c1)Cc1cn(-c2ccc(F)cc2F)nc1-c1ccccc1C 12459501 ZNTOEJFQLODUMK-UHFFFAOYSA-N 421.495 4.882 0 50 HJAA CCn1nc(C)c(CN(C)CC2CCN(CCc3ccc(Cl)cc3)CC2)c1C 12716121 GGORMWGBTZWVQH-UHFFFAOYSA-N 403.014 4.560 0 50 HJAA O=C(Nc1ccccc1F)N1CCC(CO)(Cc2ccccc2C(F)(F)F)CC1 14975160 ONERIJMPWRONQP-UHFFFAOYSA-N 410.411 4.694 0 50 HJAA O=C(COc1ccc(Cl)c2cccnc12)NC[C@H](c1ccccc1)C(F)(F)F 170600841 GKGIXVLRQQPDAQ-OAHLLOKOSA-N 408.807 4.729 0 50 HJAA CC1CCC(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]2CCCC[C@H]2C)CC1 239173568 OEXLCNXFRAGYBA-CDALWUOPSA-N 423.601 4.716 0 50 HJAA C[C@@H](c1ccncc1)N1CCC(NC(=O)N2CCC[C@@H](c3ccccc3)CC2)CC1 439197911 BNXSKMPDLFAXAB-NZQKXSOJSA-N 406.574 4.586 0 50 HJAA CC(C)(C)c1csc(NC(=O)CCc2nc(O)c3c4c(sc3n2)CCCC4)n1 903127514 ZZDFRALZSDUOQA-UHFFFAOYSA-N 416.572 4.601 0 50 HJAA Cn1cnnc1-c1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 915858953 QECSTALJPJUHHW-UHFFFAOYSA-N 405.461 4.950 0 50 HJAA Cc1occc1C(=O)Nc1nc(CC(=O)N2CCC[C@@H]2C=Cc2ccccc2)cs1 1857532984 XYXIZFJTTNRKEY-LJQANCHMSA-N 421.522 4.544 0 50 HJAA CCc1ccc(CCNC(=O)CN(C)[C@@H](c2ccccc2)c2ccc(F)cc2)cc1 2332239366 LDRLOSFVXKBCTQ-SANMLTNESA-N 404.529 4.768 0 50 HJAA CC(C)(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 674602 ITAIEBPNKLFFSS-UHFFFAOYSA-N 414.571 4.801 0 50 HJAA O=S(=O)(Nc1nc2ccccc2nc1NC1CCCCC1)c1ccc(Cl)cc1 1156938 HUMVKLZKBIUOGB-UHFFFAOYSA-N 416.934 4.829 0 50 HJAA O=C(Nc1nc(-c2ccc(I)cc2)cs1)c1ccccc1 1157509 CSCPDDUXLCBFSR-UHFFFAOYSA-N 406.248 4.667 0 50 HJAA COc1ccc(CSc2nnc(SCC(=O)Oc3ccc(C)cc3)s2)cc1 2544562 UJBZIGRRCPGEEK-UHFFFAOYSA-N 418.565 4.845 0 50 HJAA O=C(/C=C/c1cccc(Cl)c1)NCCCCNC(=O)/C=C/c1cccc(Cl)c1 2751546 VSTPXIMVXHJYNA-WGDLNXRISA-N 417.336 4.733 0 50 HJAA Cc1ccc(NC(=N)Nc2nc(CSc3ccc(Cl)cc3)cc(=O)[nH]2)c(C)c1 9484383 LJZXXIBSNKEXCL-UHFFFAOYSA-N 413.934 4.791 0 50 HJAA COc1cccc(CNC(=O)CC[C@H]2CCCN(C3C4CC5CC(C4)CC3C5)C2)c1 11768997 HPTSMVIHDDEBDU-LJVYOXIMSA-N 410.602 4.628 0 50 HJAA CCOC(=O)[C@]1(C/C=C/c2ccccc2)CCCN(C(=O)c2cc(C(C)C)no2)C1 11842675 MUGLYBGIIDNZRN-ZXXUSRDYSA-N 410.514 4.687 0 50 HJAA Cc1c(CN2CCC(n3nccc3NC(=O)C(C)(C)C)CC2)[nH]c2c(C)cccc12 12027782 MKDKFPDDEPVIEZ-UHFFFAOYSA-N 407.562 4.803 0 50 HJAA CC[C@H]1CCCCN1C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 12205793 YCKHJKNASFVRBE-QFIPXVFZSA-N 407.558 4.530 0 50 HJAA Fc1cc(F)cc(-n2ncc3c2CCC[C@H]3NCc2cccn2-c2ccccn2)c1 12306347 SPXMWAYDOWRBNU-OAQYLSRUSA-N 405.452 4.503 0 50 HJAA Cc1ccc(-c2cc(C(=O)N[C@H](c3nc(-c4ccccc4)no3)C(C)C)no2)cc1 238937402 VCIWFXJVGFWMMP-FQEVSTJZSA-N 402.454 4.827 0 50 HJAA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)c4c(C)nn(C(C)=O)c4C[C@H]32)C1 253487507 LFSRWPRCKLPVBQ-DUTOMDFXSA-N 410.558 4.760 0 50 HJAA C[C@@H](Nc1ccc(S(N)(=O)=O)c(C(F)(F)F)c1)c1ccc(Cl)cc1Cl 302142749 PQTUKFDKRGQPEH-MRVPVSSYSA-N 413.248 4.833 0 50 HJAA O=C(CCCc1ccc2nc(O)[nH]c2c1)N1C[C@H](c2ccccc2)[C@@H]2CCCC[C@@H]21 485611349 DKYVMGPESHVQNP-MZKRTTBSSA-N 403.526 4.776 0 50 HJAA Cc1ccc(-c2cc(C(=O)N(Cc3ccccc3)[C@@H]3COC(C)(C)C3)n[nH]2)cc1C 1453391691 BNAKSLBVTZLIEJ-NRFANRHFSA-N 403.526 4.903 0 50 HJAA C[C@@H](CC1CCCC1)C(=O)N[C@H](C)C[C@@H](C)NC(=O)c1ccc(CC2CC2)s1 2325853218 ILQYCVKIUOUVDA-GVDBMIGSSA-N 404.620 4.930 0 50 HJAA CC(C)n1ncc2ccc(NC(=O)C[C@@H](CN)c3ccc(Br)s3)cc21 2325861627 VSZSTZMTCGCCDZ-ZDUSSCGKSA-N 421.364 4.512 0 50 HJAA CC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)c1 707362 MJTWTAIBBFSLJO-QULSYZCUSA-N 421.496 4.634 0 50 HJAA O=c1c2ccccc2nc(SCc2nnc(-c3ccccc3)o2)n1-c1ccccc1 1158321 FKWLJCARBHHVLQ-UHFFFAOYSA-N 412.474 4.728 0 50 HJAA CCC(=O)N1N=C2c3ccc(OC)cc3CC[C@@H]2[C@H]1c1ccc(Br)cc1 1189171 VDJMXNSHMOACDS-GHTZIAJQSA-N 413.315 4.718 0 50 HJAA COc1ccc(C(=O)N[C@H](Nc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1 1232858 LKYQAIVTKFTVPT-HNNXBMFYSA-N 408.112 4.887 0 50 HJAA COc1ccc([C@@H]2Nc3ccccc3-c3nnc(SC)nc3O2)c2ccccc12 2977791 OJYAANKLXMPTHX-HXUWFJFHSA-N 402.479 4.925 0 50 HJAA C[C@](O)(COc1ccccc1)c1ccc2c(c1)CN(Cc1cccc(F)c1)CCO2 11880242 CNHITAABIKQMMM-VWLOTQADSA-N 407.485 4.507 0 50 HJAA COc1cc(-c2nc(CN(C)Cc3ccc(-n4cccn4)cc3)c(C)o2)ccc1F 12198256 UZLWEXCXDGRTFB-UHFFFAOYSA-N 406.461 4.615 0 50 HJAA Fc1cccc(-n2cc(CN[C@H]3CCCc4c3cnn4-c3ccccc3F)cn2)c1 12223938 DFFOWXDDXPWKLX-NRFANRHFSA-N 405.452 4.503 0 50 HJAA Cc1ccc(-n2cccn2)c(CN[C@H]2CCCc3c2cnn3-c2cc(F)cc(F)c2)c1 12303736 PAXBGHBOEAMSPH-QFIPXVFZSA-N 419.479 4.812 0 50 HJAA O=C(CCc1c[nH]c2ccccc12)N[C@@H]1CCCc2c1cnn2-c1ccccc1F 12587862 VQVHMZJVIPITKW-OAQYLSRUSA-N 402.473 4.619 0 50 HJAA CCn1nc(C)c(CNCc2cn(-c3ccccc3)nc2-c2cccc(OC)c2)c1C 12744706 QQSSOFWHWZNNSC-UHFFFAOYSA-N 415.541 4.671 0 50 HJAA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)c4c(C)nn(C(C)=O)c4C[C@H]32)C1 253487508 LFSRWPRCKLPVBQ-MCGUJUQSSA-N 410.558 4.760 0 50 HJAA O=C(C[C@H](Cc1ccccc1)c1ccco1)NCc1ccc(C(=O)N2CCCC2)cc1 952969764 OTELTABBZFZHIX-QHCPKHFHSA-N 416.521 4.548 0 50 HJAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]2C(=O)C[C@]2(C)[C@H]([C@@H](C)OC(C)=O)CC[C@H]32)C1 1772491915 YFQHKGUJGTVODY-FUZXONHDSA-N 418.574 4.708 0 50 HJAA O=C(/C=C/c1ccccc1Oc1ccc(F)cc1Cl)NC[C@@H](O)c1ccncc1 2325736983 ZWSLVYCGIIZZJK-MTCRFPMVSA-N 412.848 4.529 0 50 HJAA Nc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(N)cc3Cl)c2)c(Cl)c1 639185 KLYOQRMILJMKNM-UHFFFAOYSA-N 415.280 4.662 0 50 HJAA O=C(c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12)N1CCCc2ccccc21 845068 NMVLHCGZYNMSRC-UHFFFAOYSA-N 412.371 4.601 0 50 HJAA CCOC(=O)Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1 946459 APUFGSDDSGFFLO-UHFFFAOYSA-N 405.200 4.883 0 50 HJAA O=C(CNC(=O)c1sc2ccccc2c1Cl)Nc1cccc(C(F)(F)F)c1 1076225 XRUQJGOINLCXAC-UHFFFAOYSA-N 412.820 4.942 0 50 HJAA CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1ccccc1Cl 1124494 WZSZJKZHTLWQAS-UHFFFAOYSA-N 400.935 4.966 0 50 HJAA CCc1ccccc1NC(=O)CSc1nnc(-c2cc3ccccc3cc2O)n1C 1141286 YNZLYCNDNPWGFQ-UHFFFAOYSA-N 418.522 4.634 0 50 HJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)C2CCCCC2)cc1 1156335 UGZDADINRSWQSC-UHFFFAOYSA-N 420.962 4.611 0 50 HJAA COc1ccc(Cl)cc1C(=O)Nc1ccc(I)cc1Cl 1217458 KYLDBDLTECPPHY-UHFFFAOYSA-N 422.049 4.859 0 50 HJAA Cc1cc(S(=O)(=O)NCCc2c(C)[nH]c3c(Cl)cccc23)c(C)cc1Cl 4727236 HZCKMBLZCQGYQN-UHFFFAOYSA-N 411.354 4.921 0 50 HJAA O=c1/c(=C/c2ccc(Sc3ccc(Cl)cc3)o2)sc2nc3ccccc3n12 6671922 JBYNKKWVONNKTB-BOPFTXTBSA-N 410.907 4.855 0 50 HJAA CCOc1cccc2cc(C(=O)N[C@@H](CC)C34CC5CC(CC(C5)C3)C4)c(=O)oc12 6791260 KUXMUUNNLUYUEN-GUEZKQMUSA-N 409.526 4.917 0 50 HJAA O=C(CCC1CCN(C(=O)[C@@H]2CC23CCCCC3)CC1)NCc1cccc(Cl)c1 12092129 JSXXSIYGRSHJFX-NRFANRHFSA-N 416.993 4.945 0 50 HJAA Cc1ccccc1-c1cn2c(C(=O)NCc3cc(-c4ccccc4)[nH]n3)csc2n1 12300696 JVRJDAPHHPBEFF-UHFFFAOYSA-N 413.506 4.691 0 50 HJAA COc1cc(CN2CCC[C@](CO)(Cc3cccc(Cl)c3)C2)cc(Cl)c1OC 12613060 XSYFWWJHPHLXNN-QFIPXVFZSA-N 424.368 4.828 0 50 HJAA CC[C@H]1c2cccn2CCN1C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1 20598611 OUQCJJSOGFMGRE-SFHVURJKSA-N 419.403 4.681 0 50 HJAA COc1cccc(-c2nc3cc(SC)ccc3cc2CN(C)Cc2cc[nH]n2)c1 72435098 WAFWGDKQMOZRIT-UHFFFAOYSA-N 404.539 4.987 0 50 HJAA CCOC(=O)c1sc(-c2cccc(-c3nc(C)c(C(=O)OCC)s3)c2)nc1C 98073404 WMYQGKKJYWIJJX-UHFFFAOYSA-N 416.524 4.904 0 50 HJAA Cc1cc([C@@H]2C(=O)[C@@H](C(=O)c3ccc(Cl)cc3)C(=O)C[C@H]2c2ccccc2)on1 107461792 QZKPTXQXSAKNGW-IOMROCGXSA-N 407.853 4.545 0 50 HJAA COc1ccc([C@H]2CCCCCN2C(=O)C[C@H]2c3ccccc3CCN2C(C)=O)cc1 247959258 UTHUQHFKSONOOV-RPBOFIJWSA-N 420.553 4.675 0 50 HJAA Brc1cccc(-c2noc(-c3ncn4c3CO[C@@H](c3ccccc3)C4)n2)c1 263616830 KTCVROTXDKYPLL-QGZVFWFLSA-N 423.270 4.634 0 50 HJAA Cc1cc(Oc2cc(Cl)ccc2CNc2cc(C(N)=O)ncn2)ccc1Cl 1307197018 MAIXHCRITAGKOB-UHFFFAOYSA-N 403.269 4.595 0 50 HJAA COC(=O)c1cc(NCc2ccc(OCCn3ccnc3)c(Cl)c2)ccc1Cl 2325759393 DLRBQFRWGALOAG-UHFFFAOYSA-N 420.296 4.668 0 50 HJAA O=C(c1ccc(-c2cnco2)cc1)N1CCC2(CC1)OCCc1c2[nH]c2ccccc12 2356145301 KNUIMVMBZKEQQR-UHFFFAOYSA-N 413.477 4.527 0 50 HJAA CCCCOc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)Nc2ccccc2)cc1 2918231 GLDULZPNNWYPFG-OQKWZONESA-N 404.466 4.868 0 50 HJAA CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=N)NC2=O)cc1 3852117 JQZKTPLXELTKDV-NDENLUEZSA-N 418.522 4.713 0 50 HJAA Cc1c(C(=O)N[C@@H](C)c2cccs2)sc2ncnc(NCc3ccccn3)c12 15003591 UXVDHAWAHLNGTN-ZDUSSCGKSA-N 409.540 4.559 0 50 HJAA CN(Cc1nc2ccc(F)cc2[nH]1)C[C@H]1CCCN(CCc2ccc(Cl)cc2)C1 15077947 LVSLRNNUQJRREV-GOSISDBHSA-N 414.956 4.742 0 50 HJAA O=C(c1ccc(C(=O)N2CC[C@H](c3ccccc3)C2)cc1)N1CC[C@@H](c2ccccc2)C1 16345928 YTUFKZZYOYOVLX-WMPKNSHKSA-N 424.544 4.946 0 50 HJAA COc1ccc(-c2cc(C(=O)NCc3csc(-c4cccc(C)c4)n3)no2)cc1 17083171 NQLIZQMTUBAJFO-UHFFFAOYSA-N 405.479 4.712 0 50 HJAA Cc1c([C@H](C)NCc2sc(N3CCCC3)nc2Cl)cnn1-c1cccc(F)c1 19227750 HSLXHXWVYSVJSC-ZDUSSCGKSA-N 419.957 4.881 0 50 HJAA Cc1csc(-c2ccc(C(=O)N[C@H](C)c3nc4ccccc4[nH]3)c(N(C)C)n2)c1 20451907 VEGAFRMAMUQCJP-CQSZACIVSA-N 405.527 4.552 0 50 HJAA O=C(O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]3C[C@H]23)[C@H]1C(=O)Nc1ccc(Oc2ccccc2Cl)cc1 239235403 VWUDQRBJMAYMFX-KPARWEMLSA-N 409.869 4.840 0 50 HJAA CC(C)[C@H]1CC[C@H](C(=O)N2CC[C@H](N=c3[nH]c(C4CC4)nc4c3CCC4)C[C@H]2C)CC1 1875338350 UQZFCUKLQBLVAD-UKAVVXHISA-N 424.633 4.518 0 50 HJAA O=C(C[C@@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1ccccc1O 990083 FDYZGDXXSPPBQL-MHZLTWQESA-N 423.468 4.553 0 50 HJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccccc3)ccc2C)cc1C 1110665 QNGNFTDVRHHWAM-IBGZPJMESA-N 422.550 4.904 0 50 HJAA CCOC(=O)CSc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1 1207815 ILBTUFQBLKRXMB-UHFFFAOYSA-N 406.916 4.857 0 50 HJAA CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1 2852082 OYDJYCFMFPWNMF-UHFFFAOYSA-N 403.507 4.829 0 50 HJAA CCOc1ccc2nc(NC(=O)c3cc(Br)ccc3OC)sc2c1 2936501 MANQMDJDNFUGAM-UHFFFAOYSA-N 407.289 4.718 0 50 HJAA CCN1CCN(c2c(Cl)cccc2NC(=O)COc2cccc3ccccc23)CC1 4739304 QHHWDVQRHVYEBC-UHFFFAOYSA-N 423.944 4.653 0 50 HJAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(OCCOCC)cc2)c1 10288917 IZOVOMVNIJAIPW-UHFFFAOYSA-N 404.894 4.746 0 50 HJAA Cc1ccc(CN2CCC(Oc3cc(Cl)ccc3C(=O)N3CCCCC3)CC2)o1 11951027 WAMNAVNEQMBNMA-UHFFFAOYSA-N 416.949 4.911 0 50 HJAA COCCCN(Cc1cc2ccc(C)cc2nc1N1CCCCCC1)C(=O)C(C)C 12217524 ZIDXNMMUQJIQDI-UHFFFAOYSA-N 411.590 4.945 0 50 HJAA Cc1ccccc1CN1CC[C@H](N(C)Cc2cc(-c3ccccc3)on2)CCC1=O 14973797 RVJIDWZPIQLNIU-HSZRJFAPSA-N 403.526 4.663 0 50 HJAA CCc1c(C)sc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c1C(=O)Nc1ccccc1 17090004 UBECMZUKCDZGFT-DLBZAZTESA-N 414.527 4.701 0 50 HJAA COc1cccc(N[C@H](CNC(=O)[C@H]2C[C@@H]2c2ccccc2F)c2ccccc2)c1 170599978 FAKVRPOMLUOVKX-AOHZBQACSA-N 404.485 4.907 0 50 HJAA COc1ccccc1-c1noc([C@H](c2cccc(Br)c2)N2CCCC2)n1 170615927 DSFUJXBBIZPIPI-SFHVURJKSA-N 414.303 4.693 0 50 HJAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4Cc5c(c(C)nn5C(C)=O)[C@@]4(C)CC[C@H]32)C1 229846529 DLCTVKXJNPOKCT-BUWXJUFWSA-N 412.574 4.840 0 50 HJAA biogenic O=C(c1cccnc1N1CCC[C@@H](COc2ccccc2Cl)C1)N1CCCCC1 301827228 PMSBMJKHUDCCMQ-GOSISDBHSA-N 413.949 4.657 0 50 HJAA Cc1csc(-c2cccc(C(=O)N3CCC[C@H](C(=O)c4ccc(F)cc4)C3)c2)n1 303805098 KFELXCRQNSZFQI-IBGZPJMESA-N 408.498 4.993 0 50 HJAA CC(C)N(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O 309848597 ZEXXMLQDDPRJBW-NRFANRHFSA-N 413.514 4.907 0 50 HJAA Cc1ccc2nc(COC(=O)[C@@H](c3ccccc3)c3ccc(Cl)cc3)cc(=O)n2c1 1352672012 VLMVAQVWNHVGOA-QHCPKHFHSA-N 418.880 4.532 0 50 HJAA O=C(CCc1ccsc1)N1CCC[C@@]2(CCc3cnc(-c4ccccc4)nc32)C1 1704332558 SEDOGKOCMCOAIL-XMMPIXPASA-N 403.551 4.644 0 50 HJAA O=C(C[C@H]1CCc2sccc2C1=O)NCc1ccccc1-c1cccc(C(=O)O)c1 2325869488 PUHMGFUGPFLISQ-MRXNPFEDSA-N 419.502 4.565 0 50 HJAA CN(CCc1ccc(F)cc1)C(=O)CN(C)[C@H](c1ccccc1)c1ccc(F)cc1 2332239340 IMPXKRFDGSIRSU-RUZDIDTESA-N 408.492 4.687 0 50 HJAA COc1ccc(C2=NN(C(=O)c3cccs3)[C@H](c3ccccc3OC)C2)cc1OC 1053099 AUQSTOXOSHRUFZ-SFHVURJKSA-N 422.506 4.765 0 50 HJAA CSc1cccc(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)c1 1122436 KVVLWBNKDXJLKM-UHFFFAOYSA-N 415.540 4.718 0 50 HJAA CCCCCc1ccc(C(=O)C[C@]2(O)C(=O)Nc3ccc(Br)cc32)cc1 2463837 CLKJVKQYCUXHBH-OAQYLSRUSA-N 416.315 4.595 0 50 HJAA C[C@@H](CNC(=O)c1cc(Cl)ccc1Cl)NC(=O)c1cc(Cl)ccc1Cl 2748454 YKEVOSSEQSQDBO-VIFPVBQESA-N 420.123 4.849 0 50 HJAA O=S(=O)(Nc1ccn(Cc2c(F)cccc2Cl)n1)c1ccc2ccccc2c1 2779225 HFCXUKIVEXFCRD-UHFFFAOYSA-N 415.877 4.678 0 50 HJAA COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2Sc2ccccc2)c1 2853881 MODNQVXVDVNILW-UHFFFAOYSA-N 401.509 4.656 0 50 HJAA O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccccc1Br 2979081 MPQYBGOIFPUYMQ-UHFFFAOYSA-N 403.223 4.595 0 50 HJAA CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)OCCC)cc2)cc1 4663756 XCVNPRFYSUEEJF-UHFFFAOYSA-N 414.527 4.559 0 50 HJAA O=C1CC[C@@H]2CN(Cc3cccc4ccccc34)CC[C@@H]2N1Cc1ccc(F)cc1 11964308 RNRWBOPLQUYOKA-RDGATRHJSA-N 402.513 4.992 0 50 HJAA COc1ccccc1NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1 13556491 IJLFPQDXCYIPKB-UHFFFAOYSA-N 417.578 4.799 0 50 HJAA Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCCc1ccncc1 20167241 BZBNIOLQSAWHSK-UHFFFAOYSA-N 404.464 4.853 0 50 HJAA Oc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cccc3nccnc23)c1 20785381 HVHZMWPNICPLRG-AREMUKBSSA-N 406.489 4.964 0 50 HJAA CC(C)n1c(C(F)(F)F)nc2cc(C(=O)N(C)[C@@H]3[C@@H]4CCO[C@@H]4C3(C)C)ccc21 170636607 SJIKECIKEAXFPB-XKQJLSEDSA-N 409.452 4.522 0 50 HJAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]([C@]5(C)CCC(=O)O5)[C@@]4(C)CC[C@@H]32)C1 238950828 ZSUHSKYVVTXINZ-YVJFYBQISA-N 414.586 5.593 0 50 HJAA biogenic C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(Oc4ccc(Cl)cc4Cl)cc3)C(=O)[C@@H]12 239254582 YKTVDFRFGDGFHY-FXHACXQTSA-N 402.277 5.487 0 50 HJAA CC[C@H](C)[C@@H](NC(=O)CC1(n2cccc2)CCSCC1)c1nc2ccccc2[nH]1 253394292 AMDHYBMSWXTRSE-LAUBAEHRSA-N 410.587 4.880 0 50 HJAA CC(C)[C@H](NC(=O)c1cc(-c2ccc(F)c(F)c2)on1)c1nc(-c2ccccc2)no1 1775965063 TVOGPXOJGJSXFO-IBGZPJMESA-N 424.407 4.797 0 50 HJAA CC[C@H](NC(=O)NCc1cc2c(s1)CCC2)[C@@H](O)c1ccc(C(F)(F)F)cc1 1875259845 JSSXYIOBXYTOQF-WMZOPIPTSA-N 412.477 4.567 0 50 HJAA O[C@@H](C[C@@H]1CCCN1Cc1cc2c(c(-c3ccncc3)c1)OCO2)c1cccs1 1875267062 CNLSHADVLHLPSV-ICSRJNTNSA-N 408.523 4.627 0 50 HJAA CN(CC(=O)N[C@@H]1CCc2ccccc2C1)[C@@H](c1ccccc1)c1ccc(F)cc1 2332239474 ZRVUZEKUGMBBTE-RSXGOPAZSA-N 402.513 4.521 0 50 HJAA O=C(c1ccc2nc[nH]c2c1)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCCN1[C@H]2CC1CCCCC1 2356155921 NXXWBDVEZYKMIB-QKYMMTCKSA-N 420.601 4.848 0 50 HJAA COc1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc(OC)c1OC 668694 QUVAEKKRNIELDM-JOCHJYFZSA-N 408.429 4.623 0 50 HJAA CC[C@H](C)c1ccc(OCC(=O)Nc2cccc(C(=O)Nc3nccs3)c2)cc1 852555 IRQSJHBNLJZSSX-HNNXBMFYSA-N 409.511 4.926 0 50 HJAA Cc1cc(C)cc(C[C@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@H](C)C(=O)O)c1 4689647 LCZLECYRVQXITQ-KSSFIOAISA-N 409.404 4.720 0 50 HJAA O=C(CCC1CCN(Cc2nc3ccccc3[nH]2)CC1)NCc1cccc(Cl)c1 12307300 SLKGHQWDQITOFF-UHFFFAOYSA-N 410.949 4.525 0 50 HJAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)/C(=C\c2ccccc2)NC(=O)c2ccccc2)C1 100280673 JHHYNSRRIQGYKY-WRGJXFMASA-N 402.538 4.885 0 50 HJAA Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCC1CCN(C2CC2)CC1 225550330 AKMPOJPCWKNTJI-UHFFFAOYSA-N 423.504 4.742 0 50 HJAA O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)N1CCC[C@H]1c1ccncc1 252457390 DTGBDAUBBLLGHT-ICKJZWTASA-N 403.364 4.869 0 50 HJAA O=C(O)c1cn(Cc2cc(Br)ccc2Br)c2ccccc12 1857784158 HKPCYVDPEWNSSX-UHFFFAOYSA-N 409.077 4.913 0 50 HJAA Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)NCc1cccnc1-n1cccn1 1875261422 RKPOAMHAMXGVAZ-UHFFFAOYSA-N 419.488 4.721 0 50 HJAA COc1ccc(NC2=C[C@H](c3cccc(OC)c3)N(c3ccc(OC)cc3)C2=O)cc1 716222 DYSCFVBRAKTUAR-XMMPIXPASA-N 416.477 4.796 0 50 HJAA aggregator COc1ccc(C(=O)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)cc1OC 1000928 OKTRERBHVZNANZ-UHFFFAOYSA-N 406.269 4.508 0 50 HJAA C[C@H](SCc1ccccc1)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 1141398 GYOUGGDEEPINEQ-IBGZPJMESA-N 418.562 4.920 0 50 HJAA CCOC(=O)c1c(C)n(C)c2ccc(OC(=O)c3ccccc3Br)cc12 1165395 KNBLAHILICTMGD-UHFFFAOYSA-N 416.271 4.645 0 50 HJAA biogenic Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)COc1ccccc1C 1219248 ZWCTWQRDKHHVAZ-UHFFFAOYSA-N 406.873 4.708 0 50 HJAA CCn1c(COc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1cc(C)ccc1C 17094078 AUFOKLNXQLHZSD-UHFFFAOYSA-N 424.570 4.841 0 50 HJAA Cc1ccccc1CSc1nnc(CN(C)Cc2ccccc2)n1C[C@@H]1CCCO1 55131322 SFCMBNIDCSQWGY-QFIPXVFZSA-N 422.598 4.690 0 50 HJAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2)C(=O)N1c1ccc2ccccc2c1 137798540 MUTCSHDRYWFKDV-CCDWMCETSA-N 420.468 4.891 0 50 HJAA Cc1ccc(C)c(Cn2c([C@@H](O)c3ccncc3)nc3ccc(-c4cnn(C)c4)cc32)c1 142948665 RZGFWGNCSYUEPR-VWLOTQADSA-N 423.520 4.579 0 50 HJAA CCOc1c(Cl)cc(C(=O)N2CCCCC[C@@H]2c2c(C)n[nH]c2C)cc1OC 225530876 OKSHZXOMAIRBLR-QGZVFWFLSA-N 405.926 4.845 0 50 HJAA Cc1ccc(Cl)cc1N1CCN(C[C@H](O)CO[C@@H]2C[C@H](C)CC[C@H]2C(C)C)CC1 239432913 WWJTXTCUTDBECO-CMCISMSHSA-N 423.041 4.609 0 50 HJAA O=C(NC1(c2nc(-c3ccc4nc(O)[nH]c4c3)cs2)CCCC1)c1ccccc1 434231804 UNWVWGMDOUMFNV-UHFFFAOYSA-N 404.495 4.591 0 50 HJAA C[C@@H]1Cc2ccccc2[C@@H]1NC(=O)N1CCC[C@H](c2nc(-c3cccc(F)c3)no2)C1 478050163 OYHRTUGMCQRWOK-FYINFDKHSA-N 420.488 4.698 0 50 HJAA COCc1n[nH]c(NC(=O)[C@H](C)Cc2ccc(OC)cc2)c1-c1ccc(Cl)cc1 1306449998 GXBCQLYWMXRVMH-CQSZACIVSA-N 413.905 4.702 0 50 HJAA O=C(c1ccc2c3c([nH]c2c1)CCCC3)N1CCC2(CC1)OCCc1ccsc12 1704299615 OQSHTKGTRGKFOY-UHFFFAOYSA-N 406.551 4.812 0 50 HJAA CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2OCc2ccccc2)NC(=O)N1C 831860 YACFHKOTSHSXDX-HSZRJFAPSA-N 420.509 4.722 0 50 HJAA COP(=O)(OC)[C@H](NC(=O)c1cccc2ccccc12)C(Cl)(Cl)Cl 3214558 FIWFUIBGFALHGO-AWEZNQCLSA-N 410.621 4.752 0 50 HJAA COc1ccc(-c2n[nH]c(SCc3ccc(OC)c(Br)c3)n2)cc1 5558804 BJUXWJHLGJPEOM-UHFFFAOYSA-N 406.305 4.544 0 50 HJAA CCN(c1ccccc1)S(=O)(=O)c1c(-c2ccc(C)cc2)csc1C(=O)OC 8604576 GSMCOPLVPLVZIP-UHFFFAOYSA-N 415.536 4.725 0 50 HJAA Cc1ccc(CN2CCC(Oc3ccccc3C(=O)N3CCCCC3)CC2)cc1C 11813522 LKRADNSVBZYZPF-UHFFFAOYSA-N 406.570 4.973 0 50 HJAA Cc1c(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)cnn1C 11933139 NRASGSNKFVBAOE-UHFFFAOYSA-N 422.960 4.900 0 50 HJAA Cc1ccc(CCC(=O)Nc2ccc3c(c2)CN(C(=O)c2ccsc2)CC3)cc1 12715484 JTMMIKXBOVMMDA-UHFFFAOYSA-N 404.535 4.826 0 50 HJAA COc1cc(NC(=O)CC[C@H]2CCCN(Cc3cc(F)cc(F)c3)C2)cc(OC)c1 15070553 GFHCNDRVOIKEPP-MRXNPFEDSA-N 418.484 4.613 0 50 HJAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)C1CCN(C(=O)c2ccoc2)CC1 15074773 XVZSHXQHYQAGFB-UHFFFAOYSA-N 413.477 4.919 0 50 HJAA CCc1cc(CN2CCC[C@@H](CNC(=O)c3ccc(-c4ccccc4)cc3)C2)on1 95515159 MSVQIWTWOAMOSE-IBGZPJMESA-N 403.526 4.546 0 50 HJAA C[C@H](Nc1nc(C(F)(F)F)nc2ccc(Br)cc12)C1CCOCC1 170666738 OIZIBZMUNFTNGV-VIFPVBQESA-N 404.230 4.638 0 50 HJAA COc1cccc([C@@H]2Nc3c(C(=O)O)cccc3[C@@H]3c4ccccc4C[C@H]32)c1OC 239402813 REQDACGXRQSKGJ-NWSQWKLXSA-N 401.462 4.873 0 50 HJAA COc1ccc([C@H]2CC(c3cccc(C)c3)=NN2C(=S)Nc2ccccc2)cc1 241644639 PSJWUWNJLXXADT-HSZRJFAPSA-N 401.535 5.552 0 50 HJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C)[C@H](c3cccc(OC(F)F)c3)C2=C1O 888089212 OPDLGRRDSWGEPP-IBGZPJMESA-N 423.419 4.629 0 50 HJAA COc1ccccc1-c1nc(CN2CC[C@@H](c3cccc(OC)c3OC)C2)c(C)o1 1529172470 ICPSBTFWQYDJGU-QGZVFWFLSA-N 408.498 4.665 0 50 HJAA Cc1ccc(C[C@@H](CO)CN[C@@H](CC(C)C)c2ccccn2)cc1Br 2325842420 XOFIPPWAPRZECO-NQIIRXRSSA-N 405.380 4.681 0 50 HJAA COc1ccc2c(CCN[C@H](C)C(=O)Nc3cc(Cl)ccc3Cl)c[nH]c2c1 2325853076 CJMIQPCVNHWYGT-GFCCVEGCSA-N 406.313 4.643 0 50 HJAA C[C@@H]1CN(c2cc(Cl)ccc2Cl)CCN1C(=O)c1cc(O)nc2ccccc12 2325869368 KUYCPGJFXXXBHG-CYBMUJFWSA-N 416.308 4.598 0 50 HJAA O=C(c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl)N1CCCCCC1 848527 ALEMYNNCONMUKX-UHFFFAOYSA-N 412.799 4.678 0 50 HJAA O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1cccc(Cl)c1 1003810 AVKMEWLTEGCWQL-UHFFFAOYSA-N 407.923 4.549 0 50 HJAA COc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c1 1072619 RGMLLGQNRDIQCW-UHFFFAOYSA-N 424.522 4.674 0 50 HJAA CC1=NN(C(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)[C@](O)(C(F)(F)F)C1 4199783 UNEGEQFSZMABOE-LJQANCHMSA-N 419.428 4.744 0 50 HJAA CC(C)(C)O[C@@H]1C[C@@H](CC(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1 4521116 OHWTZEARHIOFMA-DLBZAZTESA-N 423.509 4.668 0 50 HJAA Cc1ccc(Nc2nc(N)nc(COc3ccc4oc5c(c4c3)CCCC5)n2)cc1 6659262 OPFDBJFZSJJMRE-UHFFFAOYSA-N 401.470 4.710 0 50 HJAA CSc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(C)n(C)n2)cc1 11999117 XMSCIWISTJCXHR-HSZRJFAPSA-N 416.550 4.720 0 50 HJAA Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)NCc1cn2c(n1)SCC2 828135867 WTISUJYOEATDOB-UHFFFAOYSA-N 419.506 4.552 0 50 HJAA O=C(NCCc1c(C(F)(F)F)[nH]c2ccccc12)c1cc(-c2cccc(O)c2)on1 1302288849 ATASLJICERDIIN-UHFFFAOYSA-N 415.371 4.520 0 50 HJAA O=C(CN1CCN(CC2CC2)c2ccccc21)NCC1(c2ccccc2)CCCCC1 2325863360 GIZXJDBEZSDBIW-UHFFFAOYSA-N 417.597 4.741 0 50 HJAA CCOC(=O)c1c(NC(=O)Cc2ccccc2)sc(C(=O)Nc2ccccc2)c1C 822760 DONICFAKIQUQEM-UHFFFAOYSA-N 422.506 4.667 0 50 HJAA COc1ccc(C2=Nc3ccccc3N3C(=O)c4c(ccc(OC)c4OC)[C@H]3C2)cc1 1030758 GCVXWHYCNVYROO-OAQYLSRUSA-N 414.461 4.938 0 50 HJAA biogenic COc1ccc(C(=O)n2nc(-c3ccco3)nc2SCc2ccccc2)cc1OC 1108757 DKMUVRACUBBZIK-UHFFFAOYSA-N 421.478 4.536 0 50 HJAA Cc1cc(Br)ccc1NC(=O)CSc1nnc(-c2ccccc2)o1 1131606 ATWDJDREADAJET-UHFFFAOYSA-N 404.289 4.538 0 50 HJAA CCOc1cc(C=O)cc(Cl)c1OCc1ccc(I)cc1 1174672 VINZHFNIQJEXHP-UHFFFAOYSA-N 416.642 4.735 0 50 HJAA O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccc(F)cc1 2309205 ADZAQUYHTVUYED-UHFFFAOYSA-N 423.494 4.935 0 50 HJAA CCOC(=O)c1c(NC(=O)CCC(=O)O)sc(C)c1-c1ccc(C(C)C)cc1 5953012 OMFOTZVZGLORGB-UHFFFAOYSA-N 403.500 4.827 0 50 HJAA C[C@H](NC(=O)c1cn(Cc2cccc(C(F)(F)F)c2)nn1)c1cccc2ccccc12 11955741 CPYIPSJVIPNEKP-HNNXBMFYSA-N 424.426 4.989 0 50 HJAA CCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)cc1 17091203 SFHAIISXLZFLSP-MRXNPFEDSA-N 417.600 4.621 0 50 HJAA COc1ccc(-c2nnc([C@@H](C)OC(=O)C34C[C@H]5C[C@@H](CC(Cl)(C5)C3)C4)o2)cc1 222016587 NFCIWHUGOJLEDL-ZHPNZGNWSA-N 416.905 4.927 0 50 HJAA Oc1nc(NCc2ccccc2-c2ccc(Cn3ccnc3)cc2)nc2ccccc12 301197455 OAZNYMNTFULIJD-UHFFFAOYSA-N 407.477 4.859 0 50 HJAA Fc1cc(CNc2nn3cc(-c4ccc(Cl)cc4)nc3s2)c2c(c1)COCO2 489321051 JCZYUNOVPDLZCS-UHFFFAOYSA-N 416.865 4.729 0 50 HJAA O=C(N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1)n1ccnc1 727160355 BRXZSJIEBKIGMK-UHFFFAOYSA-N 415.324 4.565 0 50 HJAA Fc1cccc(Cl)c1COc1cccc(CN2CCC[C@H](c3nc[nH]n3)C2)c1 826621820 CSDBIZKAQBCCNL-INIZCTEOSA-N 400.885 4.556 0 50 HJAA O=C(O)[C@@H]1CS[C@H](c2ccco2)N1C(=O)OCC1c2ccccc2-c2ccccc21 958527829 FEDZDTBZYOXRLP-PZJWPPBQSA-N 421.474 4.729 0 50 HJAA CC(C)Oc1ccc(CN2C[C@H](Cc3ccc4ccccc4n3)[C@@H](O)C2)cc1Cl 1615735973 IQRYRUXPDYYJRV-CVDCTZTESA-N 410.945 4.711 0 50 HJAA CCC(=O)N1C[C@H]2CN(Cc3ccc(F)cc3Cl)C[C@@]2(CCc2ccccc2)C1 1772817127 IJSUOCYMLNAWRV-YKSBVNFPSA-N 414.952 4.782 0 50 HJAA Cc1noc2nc(-c3ccco3)cc(C(=O)Nc3ccc(-n4cccn4)c(Cl)c3)c12 1875253593 UPDLCQYOUCUCOR-UHFFFAOYSA-N 419.828 4.883 0 50 HJAA C[C@@]12CCCC(=O)N1c1ccccc1-c1nc(-c3ccccc3Br)nn12 1875301765 SSHDUSXHKYESQS-HXUWFJFHSA-N 409.287 4.578 0 50 HJAA C[C@@H](NC(=O)c1cnc(OCc2ccccc2)cn1)c1cccc(C(F)(F)F)c1F 1875330148 PVHBIAMXNHJORW-CYBMUJFWSA-N 419.378 4.705 0 50 HJAA CC(C)c1ccc(CN(C)C(=O)c2cn(C)nc2-c2ccc3c(c2)OCCCO3)cc1 2325702316 ICWJWTFYOVYRET-UHFFFAOYSA-N 419.525 4.644 0 50 HJAA CC(=O)Nc1ccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cc1 675614 LGQFBLOLTTYFRN-UHFFFAOYSA-N 403.916 4.640 0 50 HJAA O=C(Oc1ccc2ccc(=O)oc2c1)c1ccccc1C(=O)c1ccc(Cl)cc1 844104 AAJZHOBMAODYJB-UHFFFAOYSA-N 404.805 4.897 0 50 HJAA O=C(Nc1cccc(O)c1)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl 848542 XCAPSEOFFJWZMM-UHFFFAOYSA-N 422.750 4.619 0 50 HJAA Cc1c(Br)ccc(NC(=O)[C@@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)c1C 1072319 NLPCNERQNAVAJG-DOTOQJQBSA-N 415.331 4.614 0 50 HJAA CCOc1ccccc1[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)Nc2nc(N)nn21 1115287 XHZATTDHMYHBDY-JKSUJKDBSA-N 404.301 4.712 0 50 HJAA COc1ccc(Cl)cc1NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 1117571 ZLZDHXSHYWSHFC-UHFFFAOYSA-N 413.827 4.722 0 50 HJAA S=C(NCc1ccco1)Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Cl 1121270 SHTOVWJIXYYKRS-UHFFFAOYSA-N 415.733 4.971 0 50 HJAA CSc1nnc2c(n1)O[C@H](c1ccccc1F)Nc1ccc(Br)cc1-2 2073682 KCPKIPVOJOBFDF-OAHLLOKOSA-N 419.279 4.665 0 50 HJAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCN(C(=O)Cc2ccccc2)CC1 3004721 PKBGKXLKXVHVHT-UHFFFAOYSA-N 424.850 4.779 0 50 HJAA Cc1nc2cc(-c3ccc(Cl)cc3)nn2c(C)c1CCC(=O)NCc1ccco1 4935472 SKSZZUPWOBUGPC-UHFFFAOYSA-N 408.889 4.509 0 50 HJAA CCCCCOc1ccc(/C=C/C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc1 6389346 HFHFOYPQTWJGER-OVCLIPMQSA-N 420.553 4.820 0 50 HJAA O=C(CC[C@H]1CCCN(Cc2ccccc2OC(F)F)C1)NCc1ccccc1F 11814188 JPCWFAULSIDQLE-QGZVFWFLSA-N 420.475 4.736 0 50 HJAA CC(C)=CCC[C@H](C)CN1CCC2(CC1)C[C@H]2C(=O)N1CCN(c2ccccc2)CC1 11881380 JDOFVPBCHFJKKG-ZCYQVOJMSA-N 423.645 4.820 0 50 HJAA CC[C@H](NC(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1)c1ccncc1 12202575 YBQMQXRBTVRAFZ-FQEVSTJZSA-N 401.466 4.703 0 50 HJAA CC(=O)c1cccc(CN2CCC[C@H](CNC(=O)C3(c4ccc(Cl)cc4)CC3)C2)c1 15079387 HPMOHPCWFIOPAT-HXUWFJFHSA-N 424.972 4.603 0 50 HJAA O=C(c1ccc(F)c(F)c1F)N1CCC[C@H]2CN(C/C=C/c3ccccc3)CC[C@@H]21 43620288 HDPSQCRMPKUDDS-HGOQMKHUSA-N 414.471 4.744 0 50 HJAA O=C(c1cnc(Nc2ccccc2)nc1)N1CCC[C@H](CCc2ccc(F)cc2)C1 71738817 BPTPYUTYBUPFFW-LJQANCHMSA-N 404.489 4.844 0 50 HJAA Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)C(=O)N2 114767018 PKKLUYDBOVKXJD-HNNXBMFYSA-N 418.946 4.908 0 50 HJAA O=C(c1ccc(NCc2ccc(-c3ccc(Cl)cc3)o2)cc1)N1CCC(O)CC1 170616121 BRJIBIHGSQJLDP-UHFFFAOYSA-N 410.901 4.809 0 50 HJAA CCCC[C@H](CC)[C@@H]1[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)[C@H]2ON1c1ccccc1 245311685 QGBCDYBRZMPPGI-IITNATTFSA-N 406.526 4.890 0 50 HJAA Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)N[C@H]3CCC[C@H](c4ccccc4)C3)C2)c1 1459860721 XSZINGRVYIGMDO-LSQMVHIFSA-N 418.581 4.998 0 50 HJAA O=C(N[C@H](Cc1ccccc1)C(=O)NC1CC1)c1ccc(-c2cccc(Cl)c2)s1 2325700901 YXRDSJAPVJVWLH-LJQANCHMSA-N 424.953 4.688 0 50 HJAA COc1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 870110 ZULRTUYHJROXKS-DEOSSOPVSA-N 418.518 4.722 0 50 HJAA CCCC(=O)Nc1ccccc1NC(=O)COc1ccc(Br)c(C)c1 1109412 YWQJPXKBMWNCOP-UHFFFAOYSA-N 405.292 4.514 0 50 HJAA CCCOC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc(C(=O)OC)c1C 4651340 LHRIRBPTWVRUBN-UHFFFAOYSA-N 419.543 4.565 0 50 HJAA C[C@H](OC(=O)[C@@H]1CC=CC[C@@H]1C(=O)NCc1ccccc1)C(Cl)=C(Cl)Cl 4956282 JVSIPXAAPBRSQS-AEGPPILISA-N 416.732 4.702 0 50 HJAA CC(C)c1cc(C(=O)N2CCC(CCC(=O)Nc3ccc(F)c(Cl)c3)CC2)on1 12586084 DIJGVRVRJRIDKN-UHFFFAOYSA-N 421.900 4.862 0 50 HJAA O=C(O)CCC(=O)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(Cl)c1 13381979 VDZRKRSWBVOELZ-UHFFFAOYSA-N 415.660 4.702 0 50 HJAA COc1cccc(NC(=O)CCC2CCN(Cc3nc4ccccc4s3)CC2)c1 14981010 FGDHSFXNXYXSSP-UHFFFAOYSA-N 409.555 4.936 0 50 HJAA C[C@@H](NC(=O)c1ccc(N2CCC(NCc3ccsc3)CC2)cc1)c1ccccc1 19952507 AWVDTNUTWFJUJD-LJQANCHMSA-N 419.594 4.998 0 50 HJAA Cc1ccc(N2C(=O)CC[C@H](C(=O)OC[C@H]3CCCCO3)[C@@H]2c2cccs2)cc1 195531014 SXVNDXPNDWOTIV-XQBPLPMBSA-N 413.539 4.653 0 50 HJAA C[C@H](Sc1nnc(-c2ccccc2Cl)n1C)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C 240465897 GBFFUCHKVKZINZ-QDEZUTFSSA-N 406.983 4.557 0 50 HJAA 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]3C[C@H](O)[C@@]12C 253507477 ZHUOOEGSSFNTNP-XNNOALAKSA-N 406.607 4.566 0 50 HJAA COC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC(=O)[C@]21C 257358552 VCWDOHJFKGOMRJ-NKQKRSHDSA-N 402.575 4.983 0 50 HJAA C[C@H](NC[C@@H](CO)Cc1cc(F)c(F)c(F)c1)c1cccc(-c2ccncc2)c1 447607122 PYDHJTZCRKIEMI-RDJZCZTQSA-N 400.444 4.668 0 50 HJAA CC(C)(C)c1ccc(C2CCC(NC(=O)[C@@H]3NCCOc4ccccc43)CC2)cc1 1875351548 AAZYJDLZOGVNNJ-NFDBJIOVSA-N 406.570 4.850 0 50 HJAA C[C@H](NC(=O)OC(C)(C)C)c1noc([C@@H]2C[C@H]2c2ccc(Br)cc2)n1 2325762735 OVYALEMWLPDDMQ-LEWSCRJBSA-N 408.296 4.689 0 50 HJAA Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(Cl)cc3)c2)cc1 1120961 ALNAQALGCPGXEN-UHFFFAOYSA-N 400.887 4.702 0 50 HJAA Cc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2C)cc1 1152073 IVKFRJGTTUENTK-UHFFFAOYSA-N 410.477 4.994 0 50 HJAA Cc1ccc(C)c(Nc2nnc(-c3ccc(C)c(S(N)(=O)=O)c3)c3ccccc23)c1 2290608 YDJSPGXNAHTMMO-UHFFFAOYSA-N 418.522 4.613 0 50 HJAA CC(=O)Cc1nsc(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)oc2C)n1 2859250 SHDNLGAKLJIJAA-UHFFFAOYSA-N 410.282 4.797 0 50 HJAA O=C1C(Cl)=C(Nc2cc(Cl)ccc2O)C(=O)N1c1cc(Cl)ccc1Cl 4290480 RTKGIWGRNLIDRL-UHFFFAOYSA-N 418.063 4.788 0 50 HJAA CCOC(=O)c1c(NC(=S)N2CCc3ccccc3C2)sc2c1CCCCC2 5979972 FSGBLROEHDDEGK-UHFFFAOYSA-N 414.596 4.949 0 50 HJAA CC(C)c1csc(CN2CCC[C@@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)n1 12000130 DCSUAZBNECOHOS-INIZCTEOSA-N 421.557 4.853 0 50 HJAA Cc1cc(=O)c(C(=O)NC2CCCCCC2)c(C)n1CCc1c[nH]c2ccccc12 14967877 DCRLJNHTORKMJX-UHFFFAOYSA-N 405.542 4.642 0 50 HJAA O=C(c1ccc(OC2CCN(Cc3c[nH]c4ccccc34)CC2)cc1)N1CCCCC1 15065071 AODHBSWGJZBOJK-UHFFFAOYSA-N 417.553 4.837 0 50 HJAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1CCc1c[nH]c2ccccc12 18280093 QMKDCEVLLJXKLS-TXFWVUOCSA-N 418.496 4.603 0 50 HJAA COc1ccc(F)c(CN2CCC[C@H](c3[nH]ncc3-c3c(F)cccc3F)C2)c1 19839810 PPUUACYQYCWXSS-AWEZNQCLSA-N 401.432 4.882 0 50 HJAA Cc1ccc(O)c([C@@H](CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2)c1 20418649 FAJSMGMEFLGRSC-DEOSSOPVSA-N 414.549 4.567 0 50 HJAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@@]4(C)C3=CC(=O)[C@@]12C 25549170 YZEDSRLNMYJIDR-ISEYZTBVSA-N 400.559 4.903 0 50 HJAA Cn1c(CN2CCC(n3c([C@@H]4CCCO4)nc4ccccc43)CC2)nc2ccccc21 64002318 ZPZHGQKUGIXSED-QHCPKHFHSA-N 415.541 4.612 0 50 HJAA O=C(NC[C@@H]1CCCN2CCCC[C@@H]12)c1cc2cc(Br)ccc2s1 170613953 DYWSESICKUPINO-BBRMVZONSA-N 407.377 4.658 0 50 HJAA OCCn1nc(-c2cccs2)cc1NCC1=Cc2cc(Cl)cc(Cl)c2OC1 170620668 BACMLQOPBAJPAO-UHFFFAOYSA-N 422.337 4.799 0 50 HJAA Cc1ccc(N2C(=O)N(CN3CCC[C@H]3c3nc4ccccc4s3)C(=O)[C@@H]2C)cc1 229490476 OVKNLOHSZNDDEI-LPHOPBHVSA-N 420.538 4.556 0 50 HJAA Cc1ccccc1[C@H](NC(=O)C(=O)Nc1cnc(C(C)(C)C)nc1)[C@H]1CCC[C@@H](C)C1 229816484 QESMUMSYLVWZFD-PLMTUMEDSA-N 422.573 4.705 0 50 HJAA O=C([C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1cccc(Cl)c1)N1CCc2ccccc2C1 241383257 MTRSMWJNQZVTQA-NMNUPHIUSA-N 422.956 4.698 0 50 HJAA C[C@@H](c1ccc2c(c1)OCCO2)N(C)C(=O)c1ccc(CSc2ccccn2)cc1 1506404120 VKOBUBMUSLBOKE-KRWDZBQOSA-N 420.534 4.978 0 50 HJAA 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]3C[C@@H](O)[C@]12C 1857741700 ZHUOOEGSSFNTNP-XDNXILLWSA-N 406.607 4.566 0 50 HJAA CC(C)n1ccc2cc(C(=O)N3CCN(Cc4cc5ccccc5[nH]4)CC3)ccc21 2325861240 KGLVAEBTNWQEEI-UHFFFAOYSA-N 400.526 4.662 0 50 HJAA O=C(NCc1ccc(F)cc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1cccs1)N2 865745 KDVRMXOVKQZPNR-BBRMVZONSA-N 424.423 4.674 0 50 HJAA COc1ccccc1-c1nc(S(=O)(=O)c2ccccc2)c(N2CCCCCC2)o1 1144606 YRKPKQBEWQRTOD-UHFFFAOYSA-N 412.511 4.563 0 50 HJAA O=C(Nc1ccc(-c2cc3ccccc3oc2=O)cc1)c1cncc(Br)c1 2857069 AECDMMGNGMTYHZ-UHFFFAOYSA-N 421.250 4.870 0 50 HJAA CCCCNS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1 4604042 YKQMTKNHHFRTNM-UHFFFAOYSA-N 408.523 4.684 0 50 HJAA O=C(N/C(=C/c1ccc(Br)cc1)c1nc2ccccc2[nH]1)c1ccco1 4955469 WAJNGSGMCOPHFS-SFQUDFHCSA-N 408.255 4.847 0 50 HJAA CCOc1ccccc1N1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1 4980882 CRUIWARUSIKWIS-UHFFFAOYSA-N 402.538 4.987 0 50 HJAA C[C@@H](CN1CCCCC1)NC(=O)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 5048475 IIPFOFKMGBDELJ-INIZCTEOSA-N 408.933 4.554 0 50 HJAA Cc1ccc(NC(=O)CSc2nc(O)cc(CSc3ccc(C)cc3)n2)cc1 9669208 CDDBRAHJDDKGGY-UHFFFAOYSA-N 411.552 4.822 0 50 HJAA CCOc1cc(CN2CCC3(CC2)C[C@H]3C(=O)Nc2cc(C)cc(C)c2)ccc1O 11909216 ZJFUOWBDGZRAMN-NRFANRHFSA-N 408.542 4.649 0 50 HJAA COc1ccc(CN2CCC[C@@H](CCC(=O)Nc3ccc(OC)c(Cl)c3)C2)cc1 11998586 USXFBWXBMWBADK-KRWDZBQOSA-N 416.949 4.988 0 50 HJAA O=C(NCc1nc(NCCCc2ccccc2)c2ccccc2n1)[C@@H]1CC12CCCC2 12099934 VCLPQBSIIXDELJ-NRFANRHFSA-N 414.553 4.871 0 50 HJAA CSc1ncc(CN2CCC[C@@H](C(=O)c3ccc4c5c(cccc35)CC4)C2)cn1 55270032 FIBBVOAULJLUCJ-LJQANCHMSA-N 403.551 4.545 0 50 HJAA CC(C)c1ccccc1NC(=O)CCC(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 55575472 NZWCOHBLIPTFKC-NRFANRHFSA-N 404.514 4.769 0 50 HJAA c1ccc(COc2cccc(CN3CCN4CCC[C@H]4[C@H]3C3CCCCC3)c2)cc1 239425800 VGVHPQNRDXFRDX-RRPNLBNLSA-N 404.598 5.495 0 50 HJAA CNC(=O)c1ccc(N2CC(O)=C(c3nc(-c4ccccc4)cs3)C2=N)cc1Cl 252494740 ODGYWVCNWKJKBG-UHFFFAOYSA-N 424.913 4.590 0 50 HJAA O=C(CCC1CCCCC1)N1CCC(n2c([C@H]3CCCO3)nc3cccnc32)CC1 299759836 NXENAOIUSQYOLQ-OAQYLSRUSA-N 410.562 4.807 0 50 HJAA C[C@@H](CNC(=O)c1cc(-c2ccncc2)nc2ccc(Br)cc12)C1CC1 920034403 QZACWDZTEJOECL-ZDUSSCGKSA-N 410.315 4.835 0 50 HJAA C[C@H]1CN(c2nnc([C@H]3CCCO3)n2Cc2ccccc2)CCc2ccc(Cl)cc21 2325839668 AUHMBCLCHOJYCI-HTAPYJJXSA-N 422.960 4.998 0 50 HJAA CC[C@H]1CCc2c(sc(NC(=O)[C@H](CC)Oc3ccc(C)c(C)c3)c2C(N)=O)C1 648029 KBVKWJXFNDWQAG-YJBOKZPZSA-N 414.571 4.775 0 50 HJAA COc1ccc2ccccc2c1[C@H]1NC(=S)NC(C)=C1C(=O)Nc1ccccc1C 727053 OWUBZVFDFMCSJG-QFIPXVFZSA-N 417.534 4.588 0 50 HJAA CC(C)C(=O)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2 727350 SVKAFNANNQXSLB-UHFFFAOYSA-N 407.333 4.846 0 50 HJAA CSc1ccccc1NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 1219078 WHDFSHANZMFHSZ-UHFFFAOYSA-N 418.400 4.982 0 50 HJAA O=C(Cc1ccccc1)N[C@@H](Sc1nc2ccccc2o1)C(Cl)(Cl)Cl 3121419 LOKZNHYUGMCTDD-HNNXBMFYSA-N 415.729 4.975 0 50 HJAA COc1ccc([C@H]2[C@@H](Oc3ccccc3)C(=O)N2c2cc(C)ccc2C)cc1OC 4182866 FJBMCTBJPTYACH-BJKOFHAPSA-N 403.478 4.856 0 50 HJAA O=C(N[C@H]1CCCc2c1cnn2-c1cc(F)cc(F)c1)c1ccc(F)cc1Cl 11661209 XKQQZDYKVLAIIL-SFHVURJKSA-N 405.807 4.750 0 50 HJAA Cc1cc(C)n(C[C@H](C)NC(=O)c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)n1 12373341 BJJADISDWPVHAF-HNNXBMFYSA-N 422.916 4.704 0 50 HJAA COC(=O)c1c(NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)sc2c1CCC2 17090996 JWMRMYMVPTWAJW-UHFFFAOYSA-N 417.339 4.845 0 50 HJAA CCCc1cc(OC)ccc1OCCCN1CCN(Cc2ccc(Cl)cc2)CC1 45068844 QJYRBCWJDBNQPB-UHFFFAOYSA-N 416.993 4.888 0 50 HJAA COc1ccc([C@@](C)(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 226771876 ITVZVFFSLZZBBQ-RUZDIDTESA-N 417.461 4.534 0 50 HJAA CC[C@@](CNC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)O)c1ccccc1 725240821 GOBIVUFSZFAUIV-SANMLTNESA-N 415.489 4.958 0 50 HJAA C[C@@H]1CC[C@@H]2N(C[C@@H]3[C@H](CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@H]43)[C@]2(C)O)C1 1848443755 YRLBRLSLZIRTGX-LPDUQRRGSA-N 413.646 4.627 0 50 HJAA COc1cc(C(C)=O)ccc1SCC(=O)O[C@H](C)c1cccc(OC(F)F)c1 1875254602 JEOMEVXBYBGTBU-CYBMUJFWSA-N 410.438 4.896 0 50 HJAA CC(C)OC(=O)c1c(NC(=O)c2ccnn2C)sc2c1CC[C@@H](c1ccccc1)C2 648092 KUVHMFKQZIUVPW-MRXNPFEDSA-N 423.538 4.572 0 50 HJAA CCOc1ccc([C@@H](NC(=O)c2ccc(F)cc2)c2ccc(OC)c(OC)c2)cc1 709588 JUCCXNFAUVRVCY-HSZRJFAPSA-N 409.457 4.761 0 50 HJAA Cc1ccc(COc2ccc(C(=O)N3N=C(C(C)C)C[C@]3(O)C(F)(F)F)cc2)cc1 4811208 NGYQJNPUBYZMMO-NRFANRHFSA-N 420.431 4.683 0 50 HJAA COc1ccc(-c2csc(NC(=O)Cc3ccccc3)n2)cc1Br 6847045 PBQOMPYNICSBJZ-UHFFFAOYSA-N 403.301 4.762 0 50 HJAA COc1ccc(OC)c(CN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)c1 11932764 RKRUNBCBDAENCB-UHFFFAOYSA-N 423.601 4.756 0 50 HJAA Ic1ccc2oc3ccc(I)cc3c2c1 12369166 VKTLGHDNPWVFSY-UHFFFAOYSA-N 419.987 4.795 0 50 HJAA biogenic Cc1cccc(C)c1OCc1cc(C(=O)N[C@@H](c2ccccc2)c2ccncc2)no1 12436347 LGENNEHUDFOCAA-QHCPKHFHSA-N 413.477 4.785 0 50 HJAA CCc1ccc(CN2CCC(n3nccc3NC(=O)c3ccccc3C)CC2)cc1 14968342 QUECPZHDUKZAFP-UHFFFAOYSA-N 402.542 4.843 0 50 HJAA Cc1ccccc1N1CCN([C@@H]2CCCN(C(=O)c3ccc4ccccc4c3)C2)CC1 55568826 UGYPAKRAZQKFQD-RUZDIDTESA-N 413.565 4.575 0 50 HJAA COc1ccc(C(=O)C2CCN(c3nccc(Oc4ccc(F)cc4)n3)CC2)cc1 111107055 ZVJVEHHRUUPDLY-UHFFFAOYSA-N 407.445 4.516 0 50 HJAA Cc1nc(C2(NC(=O)Nc3cccc(Cl)c3SCC(F)F)CCC2)no1 170633833 TZWSCUCWAMYRER-UHFFFAOYSA-N 402.854 4.590 0 50 HJAA CC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccccc1Br 225781519 NVBPWQSDGUHULI-QGZVFWFLSA-N 422.120 4.909 0 50 HJAA O=C(c1ccc(-c2noc(C(F)F)n2)cc1)N1CCc2ccc(Br)cc21 239654211 BMWXUFFOIGMWRA-UHFFFAOYSA-N 420.213 4.640 0 50 HJAA O=C(/C=C/c1cncs1)NCc1ccc(OCCOc2ccc(Cl)cc2)cc1 2325748766 GGKQPCIINYJWGM-MDZDMXLPSA-N 414.914 4.584 0 50 HJAA CCn1c(SCC(=O)Nc2cccc(F)c2C)nnc1-c1ccc(Cl)cc1 639458 LDXBWRAKOLEZNM-UHFFFAOYSA-N 404.898 4.797 0 50 HJAA COc1ccc(CCN2C(=O)CS[C@@H]2c2ccc(Cl)cc2Cl)cc1OC 859240 IWNYNHXLFFCWHG-LJQANCHMSA-N 412.338 4.827 0 50 HJAA Cc1cccc(SC2CCN(Cc3nc(-c4ccc5c(c4)OCO5)no3)CC2)c1 11879591 ZCNORMZKGABKJS-UHFFFAOYSA-N 409.511 4.530 0 50 HJAA CSc1ncccc1C(=O)N1CCC[C@@H](CCC(=O)Nc2ccc(F)cc2C)C1 12030131 OSUVJIKXEPVRBA-INIZCTEOSA-N 415.534 4.522 0 50 HJAA Cc1nn(C)c(Cl)c1CN[C@@H]1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1 12072372 BJXQXZJDXKIQDP-GOSISDBHSA-N 401.917 4.510 0 50 HJAA O=C(c1ccc(Cl)cc1OC1CCN(C2CCSCC2)CC1)N1CCCCC1 12574567 GPZGRENEPZLTBP-UHFFFAOYSA-N 423.022 4.705 0 50 HJAA O=C(N[C@@H]1CCc2ccccc21)c1cc(COc2cccc(C(F)(F)F)c2)on1 12744946 AJZQHPSWWBWZHA-GOSISDBHSA-N 402.372 4.690 0 50 HJAA O=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 20363960 KAWCCUIHRUJMBW-UHFFFAOYSA-N 422.400 4.789 0 50 HJAA Cc1cc(C(=O)N2CCCC2)n(-c2nc(-c3ccc(Cl)cc3Cl)cs2)n1 20606856 FQHSAEQJOOMNSC-UHFFFAOYSA-N 407.326 4.847 0 50 HJAA CN(c1ccccc1)c1ccc(CN2CCc3nnc(-c4ccccc4)n3CC2)cc1 20996546 XYAYSEJMLGKFSS-UHFFFAOYSA-N 409.537 4.771 0 50 HJAA CCOc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ncoc2C)cc1 95520332 GVYMWBZKWWJVHC-QHCPKHFHSA-N 401.466 4.651 0 50 HJAA COc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2ccccc2)cc1OC 239358464 NJHVRHMSDDWBDE-CPJSRVTESA-N 416.477 4.955 0 50 HJAA Cc1ccc2[nH]c(C(=O)N3CCC[C@H](CN(C)Cc4cccnc4)C3)c(Cl)c2c1 2325728604 LPVNNYWFBNOGEO-GOSISDBHSA-N 410.949 4.509 0 50 HJAA O=C(Cn1nnc2ccccc21)Nc1cc(C(Cl)(Cl)Cl)ccc1Cl 2325809676 WJRBALRRRSCJND-UHFFFAOYSA-N 404.084 4.550 0 50 HJAA O=C(Nc1ccc(F)cc1F)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1 719042 WFZXCLUIZAWCRO-UHFFFAOYSA-N 424.741 4.808 0 50 HJAA Nc1c(C(=O)c2ccc(Br)cc2)sc2nc(-c3cccnc3)ccc12 755651 KICIJVSXGCVERX-UHFFFAOYSA-N 410.296 4.934 0 50 HJAA Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=S)NC(=O)c1ccco1 1069681 LSIMUZJOOASVJT-UHFFFAOYSA-N 419.510 4.572 0 50 HJAA CCOc1ccccc1N1CCN(C(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)CC1 1112861 SZAPJCHDGFLBIC-HNNXBMFYSA-N 423.340 4.508 0 50 HJAA CCOP(=O)(OCC)[C@@H](NC(=O)c1cccc(C)c1)C(Cl)(Cl)Cl 2306202 QYMPYLVQPXQNPX-CYBMUJFWSA-N 402.642 4.687 0 50 HJAA CC(=O)c1ccc(C(=O)N2CCC[C@H](C(=O)c3cccc(C(F)(F)F)c3)C2)s1 12301177 XSUODDOLIOBSSO-AWEZNQCLSA-N 409.429 4.705 0 50 HJAA COc1cccc(C[C@@]2(CO)CCCN(Cc3nc(-c4cccs4)oc3C)C2)c1 12593649 JEZSXLBKQNAPOM-QHCPKHFHSA-N 412.555 4.537 0 50 HJAA Cc1noc(C)c1CCC(=O)N1CC[C@@]2(CCCN(CCC3CCCCC3)C2)C1 12702079 DHZWALJCSPDMNH-XMMPIXPASA-N 401.595 4.509 0 50 HJAA O=C(Cc1ccccc1Cl)Nc1cccc(NC(=O)Cc2ccccc2Cl)n1 13161632 CQWXOMRABVHMCR-UHFFFAOYSA-N 414.292 4.751 0 50 HJAA Cc1noc(C)c1COc1ccc(C(=O)Nc2ccn(Cc3ccc(F)cc3)n2)cc1 20617278 LKSTVGCCWFHVRH-UHFFFAOYSA-N 420.444 4.507 0 50 HJAA Oc1cc(-c2ccccn2)cc2c1OCCN(Cc1ccccc1C(F)(F)F)C2 39359813 KTTADOZTJXVMRD-UHFFFAOYSA-N 400.400 4.868 0 50 HJAA COc1ccccc1[C@H]1CC(c2ccc(C)cc2)=NN1S(=O)(=O)c1ccccc1C 328596870 AZQJNVNPKYLKDG-JOCHJYFZSA-N 420.534 4.852 0 50 HJAA O=C(CCc1ccc(-c2cccs2)o1)N[C@@H]1CCCN(Cc2cccs2)C1 828012976 FLBHHOHKFAEPKW-MRXNPFEDSA-N 400.569 4.783 0 50 HJAA O=C(N=c1nc(-c2ccccc2C(F)(F)F)[nH]s1)c1cccc(C(F)(F)F)c1 1875303219 DXSPISGRLFSFMH-UHFFFAOYSA-N 417.334 4.917 0 50 HJAA C[C@@H]1C[C@@H]1c1ccc(/C=C/C(=O)N[C@H]2CCN(c3ccccc3C(F)(F)F)C2)o1 1875341638 ANQQYYYHQJIZPJ-FVVZNRONSA-N 404.432 4.830 0 50 HJAA C[C@@H](C(=O)N[C@H](Cc1csc2ccccc12)C(=O)O)c1ccc(F)c(Cl)c1 2325877496 SFYBZCUUVBLAIY-PIGZYNQJSA-N 405.878 4.609 0 50 HJAA Cc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(F)cc2)cc1 638037 FDQINJWNCGYVAS-RPWUZVMVSA-N 410.452 4.938 0 50 HJAA C[C@H]1C[C@H](C)CCN1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccccc1)N2 647401 RITNIPPOVKZPDM-KKBFJZEXSA-N 406.452 4.804 0 50 HJAA C[C@H](C(=O)N1c2ccccc2Sc2ccccc21)N1C(=O)c2ccccc2C1=O 969799 QSBCKHAEDFKGSG-CQSZACIVSA-N 400.459 4.501 0 50 HJAA biogenic Cc1c(Br)ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)c1C 1072332 RLXFRESIRKLQMW-CYBMUJFWSA-N 421.722 4.711 0 50 HJAA COc1ccc(N[C@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1 3014953 VURZNWRBJDMSSP-OAHLLOKOSA-N 408.112 4.887 0 50 HJAA COc1ccc(C(=O)[C@@H]2CCCN(C(=O)/C=C/c3cccc(Cl)c3)C2)cc1F 11765221 GPUPALRKVFDGBK-PYUISTEWSA-N 401.865 4.622 0 50 HJAA COc1cc(Cl)cc(CN[C@@H](C)c2cnn(-c3ccc(F)cc3F)c2C)c1OC 11817089 BTYKGJQAOOJFFJ-LBPRGKRZSA-N 421.875 4.980 0 50 HJAA Cc1c(-c2cc(-c3cnn(C)c3C)n(Cc3ccc(Cl)c(Cl)c3)n2)cnn1C 13960917 ACIWAYKVCOGSQY-UHFFFAOYSA-N 415.328 4.656 0 50 HJAA COc1ccc(C2N(Cc3ccccc3)CCN2Cc2ccccc2)c(OC)c1OC 19325858 DBXRGQWQAGWUMM-UHFFFAOYSA-N 418.537 4.729 0 50 HJAA O=C(c1ccc(OC2CCN(Cc3ccc(F)cc3F)CC2)cc1)N1CCCCC1 19795207 ZKJRZDADXNKWQX-UHFFFAOYSA-N 414.496 4.634 0 50 HJAA CCCC[C@@H]1CN(c2cccc(-c3ccccc3)c2)C(=O)CN1C(=O)c1ncoc1C 82098161 XZXIPZRPXIKZEB-JOCHJYFZSA-N 417.509 4.698 0 50 HJAA Cc1cccc2c(CCNC(=O)Nc3ccc(OCc4ccccn4)c(F)c3)c[nH]c12 472922198 BIBUTOHERDATTP-UHFFFAOYSA-N 418.472 4.954 0 50 HJAA Cc1cccc(C)c1OC[C@H](NC(=O)NCCc1c[nH]c2ccc(O)cc12)C(C)(C)C 1875321951 CCNFRZDFXJFDBB-QFIPXVFZSA-N 423.557 4.826 0 50 HJAA COc1ccc(C)cc1C[C@@H](NC(=O)Nc1nc(C2CCOCC2)cs1)C(C)C 2325728273 QPGWXJFJYQDUJV-GOSISDBHSA-N 417.575 4.743 0 50 HJAA CSc1ccc([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3ncnn32)cc1 1059638 YYQLAWVKXQTRJM-SFHVURJKSA-N 411.918 4.581 0 50 HJAA CC(C)c1ccc(S(=O)(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1 1111435 MRBQVCUCZRIFGY-UHFFFAOYSA-N 413.370 4.628 0 50 HJAA CCc1ccc(N(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1 1137886 VZYKVQWCDNGUCN-UHFFFAOYSA-N 422.550 4.700 0 50 HJAA O=C(NC(=S)Nc1ccc2oc(-c3cccnc3)nc2c1)c1cc2ccccc2o1 1177981 ZBEAEGCEZJFGIZ-UHFFFAOYSA-N 414.446 4.763 0 50 HJAA CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1)c1ccccc1 1201644 GEJAFDWUFMARGC-UHFFFAOYSA-N 414.914 4.559 0 50 HJAA Cc1ccc(CN2CCN(c3cc(C)nc4c(-c5ccccc5)cnn34)CC2)c(C)c1 2449759 VMXZRPMIZIGXQX-UHFFFAOYSA-N 411.553 4.644 0 50 HJAA COc1ccc(NC(=O)c2c(NC(=O)c3ccco3)sc3c2CCC3)cc1Cl 2812080 VWOHLOKNXGIQOJ-UHFFFAOYSA-N 416.886 4.996 0 50 HJAA Cc1c(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2Cl)cccc1C(=O)O 4675190 CZTNXFXNUQRYMW-SOFGYWHQSA-N 409.294 4.526 0 50 HJAA COc1ccc(COC(=O)C2=C(C)NC(=O)C[C@@H]2c2cccc(Cl)c2Cl)cc1 8594153 AQSAXFUAZHDCPJ-MRXNPFEDSA-N 420.292 4.623 0 50 HJAA O=C(NCCC1=CCCCC1)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 11665768 BOYLCBRKIBRVEO-UHFFFAOYSA-N 419.569 4.745 0 50 HJAA OC[C@H]1CCCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)C1 12072811 JEEZISOEUTVTAG-FQEVSTJZSA-N 401.510 4.549 0 50 HJAA CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(C(=O)Nc2ccc(C)c(Cl)c2)CC1 12471360 JDYXHCJZGAYXAR-SFHVURJKSA-N 422.953 4.785 0 50 HJAA C[C@H](CNC(=O)c1ccoc1)Oc1ccc(CN2CCC(c3ccccc3)CC2)cc1 14962957 GDSRUKXTQCOUIO-HXUWFJFHSA-N 418.537 4.857 0 50 HJAA Cc1nc(N2CCC[C@@H](NCc3ccc(F)cc3F)CC2)nc2ccc(F)cc12 14991789 NEEIPODPMUNQLN-GOSISDBHSA-N 400.448 4.504 0 50 HJAA COc1ccc(OC)c(CN2CCC[C@@H](c3n[nH]cc3-c3ccc(F)cc3F)C2)c1 19799910 CVDGVJNSAKURNC-OAHLLOKOSA-N 413.468 4.752 0 50 HJAA Fc1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 19800226 ZWCIAOSJKUXWNQ-UHFFFAOYSA-N 405.542 4.930 0 50 HJAA Cc1ccc(C)c(NC(=O)CN2CC[C@]3(O)CCCC[C@H]3[C@@H]2c2ccc(F)cc2)c1 245226212 KTVXTLHHFMATLT-GVXSCFBNSA-N 410.533 4.749 0 50 HJAA COc1ccc(OC2=C(c3ccc(OC)cc3)[S@](=O)c3cc(OC)ccc32)cc1 248187517 IVCCCBWXZQOBLY-GDLZYMKVSA-N 408.475 4.738 0 50 HJAA Cc1nn(C)c(C)c1/C=C1\C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@H]1O 253508417 IFDSJTUAVYQLDO-FPEUMRRGSA-N 412.618 4.795 0 50 HJAA O=C(NC[C@H](O)c1cccc(C(F)(F)F)c1)c1cc(-c2ccccn2)ccc1Cl 755179642 SKPLLCXBOGTLPI-IBGZPJMESA-N 420.818 4.884 0 50 HJAA CCC[C@@H](NCCn1ncc(Br)n1)c1ccc(Oc2ccccc2)cc1 2325822298 PFAAVPZRJPYNPH-LJQANCHMSA-N 415.335 4.964 0 50 HJAA CC1(C)Cc2c(sc3[nH]c(=S)n(-c4ccc(Br)cc4)c(=O)c23)CO1 751985 NHERXOZEYQLUMZ-UHFFFAOYSA-N 423.357 4.724 0 50 HJAA O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccco1)N2)N1CCCc2ccccc21 865856 QNXQADFILAGJGE-KDOFPFPSSA-N 416.403 4.729 0 50 HJAA O=C(CSc1nnc(Cc2ccccc2)n1C1CCCCC1)NC1CCCCC1 882786 HMQJULYIVDNCMP-UHFFFAOYSA-N 412.603 4.915 0 50 HJAA C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 935610 SFQXCLCITLZFMF-IBGZPJMESA-N 402.494 4.596 0 50 HJAA CCc1cc2c(=O)c(-c3ccc(F)cc3)c(C(F)(F)F)oc2cc1OCC(=O)OC 1154457 ZIRHASKPOKMNBY-UHFFFAOYSA-N 424.346 4.732 0 50 HJAA COC(=O)c1cc(-c2cccc(OC(F)F)c2)nc2c1c(C)nn2-c1ccccc1 2733794 ITPCRQAXJBJUPZ-UHFFFAOYSA-N 409.392 4.784 0 50 HJAA O=C(Nc1ccc2c(c1)OCCO2)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 2867583 UYLAEAPKYYFJKM-UHFFFAOYSA-N 417.852 4.974 0 50 HJAA O=C(c1ccc2ccccc2c1)[C@H]1CCCN(C(=O)CCc2cn3ccccc3n2)C1 11819949 IGBHCSZKTHPWNP-QFIPXVFZSA-N 411.505 4.542 0 50 HJAA Cc1ccccc1CC(=O)N1CCC(n2c(-c3ccccn3)nc3ccccc32)CC1 12160500 RCOKZKDRUOLQCO-UHFFFAOYSA-N 410.521 4.813 0 50 HJAA Clc1cc2c(cc1CN1CCC[C@H](c3[nH]ncc3Cc3ccccc3)C1)OCO2 19227296 OHIVWUXPUQDFBU-KRWDZBQOSA-N 409.917 4.762 0 50 HJAA Cc1ccccc1-n1nnnc1[C@H](c1ccccc1)N(C)Cc1c(F)cccc1Cl 22077955 UDTAWBJFRXJLOD-QFIPXVFZSA-N 421.907 4.985 0 50 HJAA C[C@@H](NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)[C@H]1C[C@H]2CC[C@H]1C2 101157851 BDPXPHSMMKFMCJ-ZOBORPQBSA-N 418.419 4.563 0 50 HJAA CCS[C@H]1CC[C@H](N(C)CC(=O)Nc2ccc(Br)cc2Cl)C1 464781290 YCJDGQRNPPMGDO-STQMWFEESA-N 405.789 4.647 0 50 HJAA O=C1Nc2ccccc2[C@@H]1C1CCN(C(=O)[C@H]2C[C@@H]2c2ccc3ccccc3c2)CC1 1318403194 JGGXADGJAOJUMS-CUYJMHBOSA-N 410.517 4.918 0 50 HJAA CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1C 629283 PJLHXMDGZQAADM-LJQANCHMSA-N 419.308 4.749 0 50 HJAA CCc1ccc(OCC(=O)Nc2cc(C)c(Cl)cc2OC)c(Br)c1 1145033 QTNWGZAKPJVJQW-UHFFFAOYSA-N 412.711 4.999 0 50 HJAA COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1Br 1206794 UIUHAQILPHVBQC-UHFFFAOYSA-N 411.104 4.565 0 50 HJAA CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccncc2)n2c(nc3ccccc32)N1 4622276 BMGXGMDXZKJPOU-HSZRJFAPSA-N 409.493 4.976 0 50 HJAA CCOc1ccc(CNC[C@H]2C[C@@](C)(CO)N(CC)[C@H]2c2ccc(Cl)cc2)cc1 12074806 QKAMSDWQVMJVDR-QDSKXPNFSA-N 416.993 4.662 0 50 HJAA CCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)Nc2ccc(C)cc2C)CC1 15069214 LMBFFBOLMFMDKH-UHFFFAOYSA-N 424.541 4.950 0 50 HJAA CCc1sc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c(C(=O)OC)c1-c1ccccc1 17090327 KCKYVNCGERSSQD-LSDHHAIUSA-N 415.511 4.594 0 50 HJAA COc1ccc(C2=NN(C(C)=O)[C@@H](c3cc4ccc(C)cc4nc3Cl)C2)c(OC)c1 170620050 DFDRBPMGDLQBSC-OAQYLSRUSA-N 423.900 4.911 0 50 HJAA O=C(Cc1ccc2n[nH]cc2c1)Nc1ccc(NC(=O)c2ccc(Cl)cc2)cc1 475105789 DGFMSUARWQIBBG-UHFFFAOYSA-N 404.857 4.650 0 50 HJAA Cc1sc2nc(CN3CCCC3)nc(N3CCC(c4ccc(O)cc4)CC3)c2c1C 497617755 AUFZPBZWDCLWFF-UHFFFAOYSA-N 422.598 4.994 0 50 HJAA CCOC(=O)c1ccc(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)cc1 640790 YULJUHJWHCWSJH-UHFFFAOYSA-N 402.661 4.841 0 50 HJAA CCOC(=O)c1c(NC(=O)COc2ccccc2C(C)C)sc(C(C)=O)c1C 729770 OLABBOHRQGZWBT-UHFFFAOYSA-N 403.500 4.577 0 50 HJAA Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)C(Cl)(Cl)Cl 1184065 KZPQKCXSQRHNCS-UHFFFAOYSA-N 404.084 4.691 0 50 HJAA Cc1ccc(C(=O)[C@H](NC(=O)c2ccco2)Nc2ccc(Cl)c(Cl)c2)cc1 1462069 FWZXTWSBFWKMPK-IBGZPJMESA-N 403.265 4.946 0 50 HJAA Cn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccc(Cl)cc1Cl 2830485 XWPXHRPPKAZKFT-UHFFFAOYSA-N 411.289 4.659 0 50 HJAA CCOc1ccc(Nc2ccc3nnc(-c4ccc(Br)cc4)n3n2)cc1 2983249 MQWGVPZCBJABNU-UHFFFAOYSA-N 410.275 4.696 0 50 HJAA O=C1OC(c2cccc(F)c2)=N/C1=C\c1ccc(OC(=O)c2ccc(F)cc2)cc1 4802384 AXCHNRUNFMTABU-NDENLUEZSA-N 405.356 4.529 0 50 HJAA Cc1ccc(SCCNC(=O)CSCc2ccc(Br)cc2)cc1 4829059 ZJQALNFRWPGDSS-UHFFFAOYSA-N 410.402 4.899 0 50 HJAA CC(=O)c1ccccc1C(=O)N1CCC[C@H](C(=O)c2ccc(C(F)(F)F)cc2)C1 11813417 NFNFSHAIGLIJTC-INIZCTEOSA-N 403.400 4.643 0 50 HJAA O=C(NCC1(c2ccccc2)CCCC1)[C@@H]1CC12CCN(Cc1ccsc1)CC2 12004815 CFLNANZKYIXESW-QFIPXVFZSA-N 408.611 4.978 0 50 HJAA COC(=O)c1ccc(-c2nc(CN3CCC(Oc4ccccc4F)CC3)c(C)o2)cc1 12054778 PCHUHBVDXQZFAH-UHFFFAOYSA-N 424.472 4.619 0 50 HJAA Cc1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)CCN(Cc2ccccc2)C4)cc1 18284204 VEHRVMOQEXMZCT-UHFFFAOYSA-N 419.575 4.977 0 50 HJAA Cc1ccc(C(=O)Nc2cc(NC(=O)Cc3ccc4nc(C)[nH]c4c3)ccc2C)cc1 55413149 CFGGJKKOGZWRGF-UHFFFAOYSA-N 412.493 4.922 0 50 HJAA CCn1ncc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)c1C 147163625 VKRFPVDWWWRUGS-CBLDFXQLSA-N 410.602 4.889 0 50 HJAA O=[N+]([O-])c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1Cl)N3C[C@H]1CC=C[C@H]21 239296958 DMMHGLMBSGVDRJ-AFEXYSGWSA-N 404.897 6.143 0 50 HJAA Cc1ccc([C@H]2Cn3nc(C(=O)Nc4ccc(C(F)(F)F)cc4)cc3CO2)cc1 263615598 DDFCDLSFTPIFTB-LJQANCHMSA-N 401.388 4.734 0 50 HJAA CC(C)c1cc(NC(=O)C[C@@H](c2ccccc2)N2CCOC2=O)n(-c2ccccc2)n1 813275958 FEZDAYXXDXBKEY-NRFANRHFSA-N 418.497 4.518 0 50 HJAA CN1C(=O)CCC12CCN(Cc1cccc(OCc3c(F)cccc3Cl)c1)CC2 828256303 TXJFBEFSUWTLEO-UHFFFAOYSA-N 416.924 4.645 0 50 HJAA COC(=O)c1ccc2[nH]c(=NCCc3ccc(Oc4ccc(C)cc4)cc3)oc2c1 1875352967 HKKGXWACSLZWDN-UHFFFAOYSA-N 402.450 4.792 0 50 HJAA COc1ccc(C2(c3noc(-c4ccc5c(c4)CCC[C@@H]5N)n3)CCCC2)cc1OC 2325821910 LRKAFOFADKYIHB-FQEVSTJZSA-N 419.525 4.950 0 50 HJAA COc1cccc2c1C[C@H](C(=O)Nc1ccccc1NCc1ccccc1C)CO2 2325842417 XNUDEEKMRUAKJP-IBGZPJMESA-N 402.494 4.806 0 50 HJAA O=C1N(Cc2ccccc2)CCC[C@@]12CCCN2Cc1cc(C2CCCCC2)no1 2356147384 UEHBRDATAPLZPT-RUZDIDTESA-N 407.558 4.880 0 50 HJAA CCc1ccc(O[C@H](C)C(=O)Nc2nnc(SCc3ccccc3F)s2)cc1 1051410 FZLSEXQFEIASOD-CYBMUJFWSA-N 417.531 4.938 0 50 HJAA Cc1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](C1CC1)N2C(=O)c1cc(-c2cccs2)on1 2803006 AKFXAMXYHRGOSQ-BBRMVZONSA-N 422.432 4.841 0 50 HJAA COc1ccc(C(=O)Nc2ccc(-c3nnc4c5ccccc5c(C)nn34)cc2)cc1 2858856 SBKZLDJOHLMKBY-UHFFFAOYSA-N 409.449 4.514 0 50 HJAA Cc1ccc(C)c(N2CCN(CCCNC(=O)Nc3cc(Cl)ccc3C)CC2)c1 2882857 JBCKGTWYRWCFCK-UHFFFAOYSA-N 414.981 4.599 0 50 HJAA CCCn1ncc(CN[C@H]2CC(C)(C)Cc3c2cnn3-c2ccc(OC)cc2)c1C 12052811 XMWZIFPOLXRMFM-QFIPXVFZSA-N 407.562 4.599 0 50 HJAA CCc1cc(C(=O)N2CCC[C@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)no1 12075778 MSWUINBKCVSHBL-SFHVURJKSA-N 404.466 4.764 0 50 HJAA Cc1nc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2cc(F)ccc2F)cs1 12433081 PIBFZQDDONCYMA-OAQYLSRUSA-N 409.461 4.999 0 50 HJAA COc1ccccc1CCC(=O)N[C@H]1CCCc2c1cnn2-c1cc(C)cc(C)c1 12588649 CYPGZGGZYBDIMN-QFIPXVFZSA-N 403.526 4.624 0 50 HJAA COc1ccc(C(=O)NCc2ccc(Cl)s2)cc1OC1CCN(C(C)C)CC1 12703372 SWDHJVHLFVUDCI-UHFFFAOYSA-N 422.978 4.592 0 50 HJAA COc1ccc(N[C@@H]2CCCN(C(=O)CCCc3ccc(Cl)cc3)C2)cc1OC 15079742 ICUWDFBKMNUWHU-HXUWFJFHSA-N 416.949 4.783 0 50 HJAA Cc1cc(N2CCC(O)(c3ccc(Br)cc3)CC2)nc2cc(F)ccc12 23634471 VJRCVBOENUEBMN-UHFFFAOYSA-N 415.306 4.933 0 50 HJAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OC(F)F)cc2)cc1 239310108 ICHPWTKGSWWOBH-GMAHTHKFSA-N 422.431 5.539 0 50 HJAA CC(C)(C)c1ccc([C@@H](O)CCC(=O)N2CCC[C@@H]2c2cccc3c2OCCO3)cc1 239782411 COHHWSTVLSYJBA-YADHBBJMSA-N 423.553 4.933 0 50 HJAA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)c4c(C)nn(C(C)=O)c4C[C@@H]32)C1 253487506 LFSRWPRCKLPVBQ-AEQMUBOASA-N 410.558 4.760 0 50 HJAA CC(C)c1ccc(C2(O)CCC(N[C@H](C)c3ccc(-n4cncn4)cc3)CC2)cc1 781879800 IXJMETQXUDIDCK-KPSOWUDTSA-N 404.558 4.872 0 50 HJAA CC(C)N1C(=O)N(c2cncc3ccccc23)C(=O)[C@@H]1c1ccc(Br)cc1 1875360079 YJHFCSLPOWBEID-IBGZPJMESA-N 424.298 4.916 0 50 HJAA NCc1cccc2ccc(C(=O)N3CCC[C@@H]3c3nc4ccc(Cl)cc4[nH]3)cc12 2325822399 VGLKQRNHHHFSHK-OAQYLSRUSA-N 404.901 4.806 0 50 HJAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc(OC)c(OC)c1 706919 RZRSTPFHKOJORI-UHFFFAOYSA-N 411.479 4.861 0 50 HJAA Cc1c(NC(=O)c2sc3cccc(F)c3c2Cl)c(=O)n(-c2ccccc2)n1C 808226 SEWOBGMZSKOZAJ-UHFFFAOYSA-N 415.877 4.744 0 50 HJAA CCc1cccc(CC)c1NC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 1153244 YZCXIUXJHJBUKE-INIZCTEOSA-N 415.331 4.566 0 50 HJAA Cc1nc(Nc2nc(CSc3ccc(Cl)cc3)cc(=O)[nH]2)nc2ccccc12 1313965 MRMNCFGODMCHHJ-UHFFFAOYSA-N 409.902 4.711 0 50 HJAA CCOC(=O)c1ccc(NC(=S)Nc2ccc(Br)cc2CC)cc1 2855640 QSHLOEADZJAFBC-UHFFFAOYSA-N 407.333 4.997 0 50 HJAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3C(C)C)cc1 4854177 RTZFSXJJIIXOLR-ICSRJNTNSA-N 401.304 4.983 0 50 HJAA Ic1ccc(-c2ccc(I)cc2)cc1 6827646 GPYDMVZCPRONLW-UHFFFAOYSA-N 406.004 4.563 0 50 HJAA biogenic,in-vitro Cc1cccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCCC4)sc3c2)c1 8673945 BAFZLBUTYSZQCQ-UHFFFAOYSA-N 411.552 4.572 0 50 HJAA c1cncc(CN(Cc2ccc3nonc3c2)C[C@@H]2CCCN(C3CCCCC3)C2)c1 12075284 HOTPJMJTTJXBRJ-QFIPXVFZSA-N 419.573 4.665 0 50 HJAA CC(=O)c1cc(CN2CCC[C@@H](CCC(=O)NCc3ccccc3Cl)C2)cs1 12387138 QHNFEBKDOBNEEP-KRWDZBQOSA-N 418.990 4.913 0 50 HJAA O=C(Nc1ccc(Oc2ccccc2F)cc1)[C@H]1CCCCN1C(=O)c1ccccn1 14962598 GHBHHBGNSWBHNV-OAQYLSRUSA-N 419.456 4.646 0 50 HJAA Cc1ccccc1NC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2 17089992 DMTJIAPZFCDODZ-UHFFFAOYSA-N 414.527 4.771 0 50 HJAA Cc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cccc3nccnc23)n1 20999908 ZPWGMJZPVBFTHL-AREMUKBSSA-N 405.505 4.962 0 50 HJAA C[C@@H](N[C@H]1CCc2ccccc2C1)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 239358447 NINAZDLRIMHKBR-SHPZWTHGSA-N 420.040 6.714 0 50 HJAA Cc1ccc(-c2cccnc2)cc1NC(=O)c1c[nH]c2ncc(Br)cc12 477579049 NVZIJULKPHKPBT-UHFFFAOYSA-N 407.271 4.948 0 50 HJAA Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)c1cccc2c3c([nH]c12)CCCC3 952979239 RYFSEDFJHPRRSK-UHFFFAOYSA-N 401.510 4.843 0 50 HJAA Cc1cc(NC(=O)c2cnn(-c3ccccc3F)c2C)cnc1N1CCCC[C@@H]1C 1435668121 DFAXEOPSKNQGND-INIZCTEOSA-N 407.493 4.654 0 50 HJAA CC(C)Oc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccccc2)cc1 822313 YGLAJXGEFPNMRR-HAVVHWLPSA-N 400.478 4.883 0 50 HJAA CC(C)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 885090 DNHLZEHXYIZEAR-UHFFFAOYSA-N 422.550 4.640 0 50 HJAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nnc(Cc2ccccc2)s1 1129375 ZUIHWWZHYIAFNY-LLVKDONJSA-N 408.310 4.842 0 50 HJAA CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccc(OC2CCCC2)cc1 1141097 MJIXNSDRGJLOOT-JOCHJYFZSA-N 422.550 4.501 0 50 HJAA Cc1ccc(CN(c2ccc(C(=O)Nc3ccc(C)cc3C)cc2)S(C)(=O)=O)cc1 1152807 VYIFUHZPCVJZNY-UHFFFAOYSA-N 422.550 4.830 0 50 HJAA CC(=O)c1cc(F)c(N2CCN(C(=O)c3c(F)c(F)cc(C)c3Cl)CC2)cc1C 1205559 SVJMUSSCEIAAPQ-UHFFFAOYSA-N 424.850 4.539 0 50 HJAA O=c1c2ccccc2ncn1CCCCOc1ccc(Cl)cc1Br 3003509 SJUNUUYSCKOARX-UHFFFAOYSA-N 407.695 4.672 0 50 HJAA COc1ccc(-c2cc3c(c(OC)c2)OCCN(Cc2ccsc2)C3)cc1OC 12005108 ZMKFVMNSZXSTJL-UHFFFAOYSA-N 411.523 4.836 0 50 HJAA COC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2c(Br)c(C)nn12 13645748 HYUSSPYRCKHYLY-UHFFFAOYSA-N 415.074 4.561 0 50 HJAA c1cncc(-n2cccc2CN(CC2CCN(C3CCCC3)CC2)C[C@@H]2CCCO2)c1 15073368 XVSHGDURKJAKSY-SANMLTNESA-N 422.617 4.508 0 50 HJAA CCc1c(C)sc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c1C(=O)Nc1ccccc1 17090002 UBECMZUKCDZGFT-IRXDYDNUSA-N 414.527 4.701 0 50 HJAA Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3ccc(C)c(C)c3)cc2)n1 24023341 AVNJLQUYGBNGHX-UHFFFAOYSA-N 401.514 4.998 0 50 HJAA Cc1ccc(Cl)cc1N1CCN(CC(=O)Nc2c(Cl)cccc2Cl)CC1 55060417 NFQCPYNXBRSDHA-UHFFFAOYSA-N 412.748 4.716 0 50 HJAA O=C(c1cnn(Cc2ccccc2)c1)N1CCCC[C@H]1c1nc(-c2ccccc2)c[nH]1 170605873 IHBHNVYPTCMGBT-QHCPKHFHSA-N 411.509 4.689 0 50 HJAA 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@H](C(C)=O)[C@@]12C 253612543 VYZPGMGWYUEREY-USNTYYDESA-N 418.574 4.708 0 50 HJAA O=C(CCCc1c[nH]c2ccccc12)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@H]21 299754466 SCPFIOQUNAJIQW-CGEPWOFHSA-N 417.597 4.912 0 50 HJAA biogenic C[C@@H](CO)CSCC(=O)Nc1ccc(Oc2ccc(Br)cc2)cc1 470851101 DWJWJEAWPMAXDD-ZDUSSCGKSA-N 410.333 4.542 0 50 HJAA Cc1ccc([C@H](N=c2cc(C(F)(F)F)[nH]c(-c3ccncc3)n2)c2ccccn2)cc1 480584364 SJWSXEGSKCRDJJ-NRFANRHFSA-N 421.426 4.884 0 50 HJAA Cc1ccc(C(=O)N2CCC(C(=O)N[C@H](C)c3ccccc3C(F)(F)F)CC2)cc1 827758149 NUGQOCIMZYICJU-MRXNPFEDSA-N 418.459 4.743 0 50 HJAA O=C1Cc2cc(CCCC(=O)N3CCC[C@@H](Cc4ccc(Cl)cc4)C3)ccc2N1 1875258170 QCRHYSDIFKQCIW-IBGZPJMESA-N 410.945 4.639 0 50 HJAA Cc1nn(CC(=O)NCC(C)(C)Cc2ccc(C(F)(F)F)cc2)c(C)c1Cl 1875341266 MYDOCWDKULDOFL-UHFFFAOYSA-N 401.860 4.557 0 50 HJAA O=C(N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1ccncc1F 2325736774 OHKCDZXRLQTZEV-HXUWFJFHSA-N 417.267 4.982 0 50 HJAA CCOc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(OCC)cc3)c2)cc1 641391 ODHPHERYRWSNDB-UHFFFAOYSA-N 404.466 4.989 0 50 HJAA COc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)OCc4ccc(C)cc4)c3C)C2)cc1 1069173 YENRABZEHVFCNE-LJQANCHMSA-N 403.478 4.910 0 50 HJAA O=C(/C=C/c1ccco1)Nc1cccc(C(=O)Nc2ccc(Br)cc2)c1 1139063 YRHUBPZZCDHEIJ-ZHACJKMWSA-N 411.255 4.946 0 50 HJAA COC(=O)c1cc(NC(=S)Nc2ccccc2-c2ccccc2)cc(C(=O)OC)c1 1152082 IEXQAEPPTZYPKH-UHFFFAOYSA-N 420.490 4.736 0 50 HJAA CCOC(=O)c1sc(NC(=O)[C@@H](CC)Sc2nc3ccccc3s2)nc1C 2991518 ZBLLIMZTYJVGCF-GFCCVEGCSA-N 421.569 4.747 0 50 HJAA COC(=O)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C12CC3CC(CC(C3)C1)C2 4006239 UUKVADWQYFXELR-IWJYVYHMSA-N 417.549 4.693 0 50 HJAA biogenic COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)/C(C)=C/c1ccccc1 4679519 NHBLKRJTNMUTDW-SAPNQHFASA-N 416.477 4.998 0 50 HJAA Cc1ccccc1[C@@H]1Oc2ccccc2C2=C1[C@@H](c1ccccc1F)N1NC=NC1=N2 6504838 YYDSFJWQMQLFEM-RPWUZVMVSA-N 410.452 4.938 0 50 HJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3ccc4nsnc4c3)C2)c(C)c1 11753902 IHFQPCGZRFYXHW-KRWDZBQOSA-N 424.570 4.639 0 50 HJAA CCc1ncc(CN2CCC[C@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)cn1 12582562 ONHWENFQPLIXJJ-NRFANRHFSA-N 418.516 4.696 0 50 HJAA COc1cccc(OC)c1CN1CCC[C@H](c2[nH]ncc2-c2ccc(F)cc2F)C1 20166459 KLEZYWRIVIDUSE-HNNXBMFYSA-N 413.468 4.752 0 50 HJAA CCN(Cc1ccccc1)C(=O)Cc1nc2scc(-c3ccc(C)cc3)c2c(=O)[nH]1 170610680 CMGPPRHNCUZGHU-UHFFFAOYSA-N 417.534 4.551 0 50 HJAA C[C@@H]1CC[C@H]2C(=O)N(c3ccc(C(=O)Oc4ccc(C(C)(C)C)cc4)cc3)C(=O)[C@H]2C1 239284718 BYHYUGXAKARZAV-HVETUWLQSA-N 419.521 5.129 0 50 HJAA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1c1ccc(Oc2cccc3ccccc23)cc1 239412372 SPTVJIIIABZJFG-IJPOMDLSSA-N 407.469 5.190 0 50 HJAA Cc1oc(-c2ccccc2)nc1C(=O)N[C@H]1CCN(c2ccc(Cl)c(Cl)c2)C1 1458347477 ORYLGKZXOUCACX-HNNXBMFYSA-N 416.308 4.966 0 50 HJAA CN(C(=O)CCCCC(=O)N(C)[C@@H]1C[C@@H]1c1ccccc1)[C@H]1C[C@H]1c1ccccc1 2325744201 COPSQBNAHXQCQR-WAPCQROESA-N 404.554 4.576 0 50 HJAA C[C@H]1CN(C(=O)c2cnc(C(F)(F)F)s2)Cc2cc(Br)ccc21 2325828362 FJLYOAXIKYDVNV-QMMMGPOBSA-N 405.239 4.684 0 50 HJAA CCCc1c(C(=O)OCc2nc3c(s2)CCCC3)nnn1-c1cccc(Cl)c1 2325870562 DRIMCLWWTQMRKT-UHFFFAOYSA-N 416.934 4.566 0 50 HJAA Cc1cccc(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 1146065 JDSAWZUXLQJUKL-SFHVURJKSA-N 424.522 4.581 0 50 HJAA CC[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C12CC3CC(CC(C3)C1)C2 4651015 VCJUDBYDQFRBRE-DKENDCILSA-N 412.393 4.722 0 50 HJAA c1ccc(CN2CCC[C@@]3(CCCN(Cc4nc(-c5ccccc5)no4)C3)C2)cc1 12756098 CVIPKKGYEATDSW-RUZDIDTESA-N 402.542 4.615 0 50 HJAA COc1ccccc1NC(=O)c1cc2cc(C3(O)CCN(CC(C)C)CC3)ccc2o1 14986478 BFOXWCKCIMQZBA-UHFFFAOYSA-N 422.525 4.633 0 50 HJAA CCOc1ccccc1-c1nc(CN2CCC[C@@H](C(=O)c3cccnc3)C2)c(C)o1 20539964 SAOODQBQXCYFRJ-LJQANCHMSA-N 405.498 4.539 0 50 HJAA O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc2nc(C(F)(F)F)sc2c1 20723180 GRHVKXHGFCQBPI-UHFFFAOYSA-N 419.472 4.710 0 50 HJAA Fc1ccccc1[C@H]1C2=C(N=C3N=CNN31)c1ccccc1O[C@@H]2c1cccs1 25783654 RFEFCBMGQFGPPN-LEWJYISDSA-N 402.454 4.691 0 50 HJAA Cc1nc(-c2ccsc2)ccc1C(=O)N1CCC(C)(NC(=O)OC(C)(C)C)CC1 170602629 BKSOVUPKWCKXHN-UHFFFAOYSA-N 415.559 4.638 0 50 HJAA COc1ccc(-c2nn(Cc3ccccc3)cc2CNc2ccc(Cl)nn2)cc1 225641360 RRIQGXFMPTYQRU-UHFFFAOYSA-N 405.889 4.663 0 50 HJAA COC(=O)CCN(C(=O)N(C)[C@@H](C)c1sc(C(C)C)nc1C)c1cccc(F)c1 225646487 JSODXGHTVYUNTN-HNNXBMFYSA-N 421.538 4.897 0 50 HJAA C[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)/C=C/c1ccccc1)c1ccccc1 253370177 NHVRUNYWWGBAAK-CWXBMKLSSA-N 402.538 4.737 0 50 HJAA COc1ccc(Br)cc1S(=O)(=O)N(C)[C@@H](C)c1cc2ccccc2o1 392271397 UPCPQAOXMPYDAB-LBPRGKRZSA-N 424.316 4.586 0 50 HJAA CCn1cc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)c(C)n1 1857525353 KQSUPNWTORYXDA-QUKYMWGASA-N 412.618 4.969 0 50 HJAA C[C@]1(CNc2ncc(Br)c3ncccc23)CCN(Cc2ccccc2)C1 1875327087 ZAABEQIYYXLUFK-OAQYLSRUSA-N 411.347 4.716 0 50 HJAA Fc1ccc2occ(Cn3nnnc3N3CCC[C@@H](CCCc4ccccc4)C3)c2c1 2325841663 CJKRAVWYOGYDAG-LJQANCHMSA-N 419.504 4.846 0 50 HJAA CCOc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1Br 1217408 OEIMSXUEPYAOLX-UHFFFAOYSA-N 404.182 4.999 0 50 HJAA O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=S)N1Cc1ccccc1 2091370 KQHVBWOSAYSHTI-ISKFKSNPSA-N 423.541 4.811 0 50 HJAA biogenic O[C@@]1(c2ccc(Br)cc2)C[N+]2=C(CCCCC2)N1c1ccc(Cl)cc1 2569236 HBZDUVKUGZUAPK-HXUWFJFHSA-N 420.758 4.753 0 50 HJAA COc1cc(S(=O)(=O)Oc2ccc(OCc3ccccc3)cc2)ccc1Cl 2986880 IZPIVDPUBKLPDH-UHFFFAOYSA-N 404.871 4.695 0 50 HJAA COc1ccc([C@H]2CC(c3cccs3)=NN2S(=O)(=O)c2ccc(C)cc2)cc1 4176794 ZOHDWKZHQLDEQI-HXUWFJFHSA-N 412.536 4.605 0 50 HJAA COc1cc(CN2CCN(c3ccc(F)cc3)CC2)ccc1OCc1ccccc1 4981139 UBBVLHLPGOPQHK-UHFFFAOYSA-N 406.501 4.736 0 50 HJAA O=C(Nc1ccc(Cl)cc1)C1CCN(c2nc3ccccc3n3cccc23)CC1 6782507 FIQXJXZJNKEYRV-UHFFFAOYSA-N 404.901 4.996 0 50 HJAA COc1ccc2cc(CN[C@H]3CCCc4ccccc43)c(N3CCSCC3)nc2c1 11787749 PUCNXYVCKFISDP-QHCPKHFHSA-N 419.594 4.964 0 50 HJAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(C[C@@H](C)c3ccccc3)CC2)c1 11878262 KNMMVUUXSLZGSU-HXUWFJFHSA-N 422.569 4.578 0 50 HJAA O[C@H](Cc1ccccc1)c1ccc2c(c1)CN(Cc1c(F)ccc(F)c1F)CCO2 12213457 GQFMPLDMKPOPDL-JOCHJYFZSA-N 413.439 4.775 0 50 HJAA CC1(C)C[C@H](C(=O)N2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)CCO1 12449907 RENYXZDYQIQXPG-MRXNPFEDSA-N 415.917 4.639 0 50 HJAA O=C(O)c1conc1C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 1772716140 SDMGYOBSZKNGDL-UHFFFAOYSA-N 418.449 4.501 0 50 HJAA NC(=O)[C@@H](NC(=O)CCc1ccc(-c2ccccc2F)o1)c1ccc2ccccc2c1 2325876869 CSGPUWZCMKHDKD-DEOSSOPVSA-N 416.452 4.514 0 50 HJAA COc1cc(C(=O)Nc2ccc3c(c2)ncn3-c2ccc(C)cc2)cc(OC)c1OC 789742 NOKUVISFOPVZHM-UHFFFAOYSA-N 417.465 4.612 0 50 HJAA Cc1cc2nc(-c3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3O)oc2cc1C 850283 SLDZEBAJDNMGGQ-UHFFFAOYSA-N 416.433 4.841 0 50 HJAA CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)c3ccccc3)cc2)cc1 1114298 XMHPYRSFDDMQCU-QGZVFWFLSA-N 424.522 4.628 0 50 HJAA O=C1S/C(=C/c2ccccc2F)C(=O)N1CNc1ccccc1Br 1515258 CNZYTABPLXKUAK-OQLLNIDSSA-N 407.264 4.694 0 50 HJAA O=C(NCc1ccc2c(c1)OCO2)c1ccc(COc2ccc(Cl)cc2Cl)o1 2759738 UJJWKCCBKSSYOV-UHFFFAOYSA-N 420.248 4.824 0 50 HJAA CN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](NC)CC[C@@]45C[C@@]35CC[C@]12C 4919236 GMNAPBAUIVITMI-ABNIRSKTSA-N 402.667 4.592 0 50 HJAA biogenic,in-vitro CCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C)cc1C)C(Cl)(Cl)Cl 5261154 BQVVCAXTRJRTQB-AWEZNQCLSA-N 410.798 4.593 0 50 HJAA CCOc1cc(C(=O)Nc2ccc(Br)c(C)n2)cc(OCC)c1OCC 13757890 CVUHTMRRIKZNGA-UHFFFAOYSA-N 423.307 4.601 0 50 HJAA CN(Cc1cc2ccccc2s1)Cc1nnc(SCCOc2ccccc2)n1C 14982932 ALVQRKJPQHPWQL-UHFFFAOYSA-N 424.595 4.833 0 50 HJAA O=C(CC[C@@H]1CCCN(C(=O)c2ccc3[nH]ccc3c2)C1)NCc1ccccc1Cl 15074702 UFMGXJIEPGYZEU-KRWDZBQOSA-N 423.944 4.770 0 50 HJAA CN1CCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)[C@@H](c2ccccc2)C1 22913148 SJRPTRKJRHVJEG-XMMPIXPASA-N 424.548 4.739 0 50 HJAA O=C(O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]3C[C@@H]23)[C@H]1C(=O)Nc1ccc(Oc2cccc(Cl)c2)cc1 239073252 GTXOYGYFQVPDTR-HQZQWKOLSA-N 409.869 4.840 0 50 HJAA Cc1nn(C)c(C)c1/C=C1\C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@@H]1O 253370502 RPEZSVJLASPKQK-NYGLPISCSA-N 410.602 4.715 0 50 HJAA O=C(c1ccc(-n2ccc(C(F)(F)F)n2)cc1)N1CC[C@@H](c2cccc(F)c2)C1 729447479 VTDDATADGOTMBV-MRXNPFEDSA-N 403.379 4.660 0 50 HJAA COc1ccc([C@H](NC(=O)c2cc(F)ccc2NC(=O)N2CCCC2)C(C)C)cc1 888090815 WEKYIIBTUZZVNX-OAQYLSRUSA-N 413.493 4.589 0 50 HJAA Cc1nn(C(C)C)c(C)c1-c1cc(C(=O)Nc2ccc3nc(C(C)C)[nH]c3c2)n[nH]1 952963430 SLUYWSDWHPCUSZ-UHFFFAOYSA-N 405.506 4.723 0 50 HJAA Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)N1CC(N2CCCCC2)C1 952979694 OHZOOEWZIGGPOW-UHFFFAOYSA-N 404.510 4.631 0 50 HJAA CSc1nc2ncnc(N(CCN3CCCC3)Cc3ccc(Cl)cc3)c2s1 1472729764 RSYCKBIYSWVHAL-UHFFFAOYSA-N 420.007 4.564 0 50 HJAA O[C@@H]1CN(Cc2c(F)ccc(Cl)c2Cl)C[C@H]1Cc1ccnc2ccccc12 1704339903 PWWSSVMZUOTJKL-JLTOFOAXSA-N 405.300 4.716 0 50 HJAA CN(C(=O)CCCCC(=O)N(C)[C@@H]1C[C@@H]1c1ccccc1)[C@@H]1C[C@@H]1c1ccccc1 2325744199 COPSQBNAHXQCQR-MOUTVQLLSA-N 404.554 4.576 0 50 HJAA Cc1cc(C(F)F)n2ncc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2n1 1071504 SFLGNVXTHZQBJU-UHFFFAOYSA-N 404.726 4.900 0 50 HJAA O=C(COc1ccc(Br)cc1Cl)N1CCC(Cc2ccccc2)CC1 1096049 BMCXZBMEIVNBEG-UHFFFAOYSA-N 422.750 4.963 0 50 HJAA O=C(Nc1ccccc1OC(F)F)N[C@@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1 1123753 DABPYXOEKPAXSR-INIZCTEOSA-N 424.709 4.750 0 50 HJAA O=C(CCc1ccccc1)NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1 1126155 QHIDYQRNGCDXFV-UHFFFAOYSA-N 401.491 4.941 0 50 HJAA COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCc1ccccc1 1150297 OEUFTNLFDFNTCU-UHFFFAOYSA-N 404.466 4.527 0 50 HJAA O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2)N1CCCCC1 2474758 ONSKWKAYYPWGSK-GOEBONIOSA-N 412.843 4.823 0 50 HJAA O=C(Cn1c(COc2ccccc2)nc2ccccc21)NC12CC3CC(CC(C3)C1)C2 4624733 XXLNQMPWBQLRDX-UHFFFAOYSA-N 415.537 4.700 0 50 HJAA CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(C(=O)OCCC)cc2)c1 4682346 SQARUAODWGAQCZ-UHFFFAOYSA-N 414.527 4.559 0 50 HJAA Oc1ccc(Br)c([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccco4)=NN32)c1 5739402 UURPCKVFPOVUCN-PXNSSMCTSA-N 411.255 4.990 0 50 HJAA O=C(CCC1CCN(Cc2ccc(Cl)s2)CC1)N1CCc2ccccc2C1 12452836 KZBKHWYDAYPFDT-UHFFFAOYSA-N 402.991 4.979 0 50 HJAA CCOc1ccc2ccccc2c1/C=C1\NC(=S)N(c2ccc(OC)cc2)C1=O 15010099 CUIVWSSFGYZIMH-ZHZULCJRSA-N 404.491 4.509 0 50 HJAA COC(=O)c1sc(N2CCCC[C@@H]2c2nc(-c3ccccc3)c[nH]2)nc1Cl 170619650 DJODOLIFBVDYMZ-CQSZACIVSA-N 402.907 4.705 0 50 HJAA CC(=O)O[C@@H]1c2cc3ccccc3nc2Sc2nc(-c3ccc(Cl)cc3)nn21 221529327 QZXGJUOEJHNMQO-LJQANCHMSA-N 408.870 4.721 0 50 HJAA COc1cccc2[nH]cc(CC(=O)Nc3ccc(N4CCCCC4)c4ncccc34)c12 471439668 BTIRNCWZIIRAHO-UHFFFAOYSA-N 414.509 4.896 0 50 HJAA C[C@@H](CNC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12)c1nncn1C 807355659 WOQNMJNTACKFIN-KRWDZBQOSA-N 421.504 4.717 0 50 HJAA O=C1C[C@H](c2ccc(F)cc2F)NC(=O)N1Cc1ccccc1Oc1ccccc1 1875290119 XNDFRUROWNJIOO-HXUWFJFHSA-N 408.404 4.940 0 50 HJAA COC(=O)c1cccc(NC(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)c1C 2325729510 XMQUUBOVNGDZDE-PKNBQFBNSA-N 406.413 4.760 0 50 HJAA CC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cnc(O)c4ccccc34)C2)[C@@H]2CCCCN12 2356140900 RDGHJAKUCGNELO-GABIRTJKSA-N 421.585 4.692 0 50 HJAA O=S(=O)(NC1CCCCC1)c1ccc(Oc2ccc(Br)cc2)cc1 1150606 CAPVPMMBIWSTLL-UHFFFAOYSA-N 410.333 4.852 0 50 HJAA CCOC(=O)C1=C(Nc2ccccc2)C=C(C)[C@H](C(=O)OCC)[C@@H]1c1ccccc1 2250653 OXNMVQWARCQQAH-VXKWHMMOSA-N 405.494 4.839 0 50 HJAA CCCCc1ccc(NC(=O)CCc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1 2851143 IJLJLTSIBKOSJE-UHFFFAOYSA-N 416.587 4.677 0 50 HJAA Cc1ccccc1O[C@H]1C(=O)N(c2cccc(Cl)c2)[C@H]1c1ccc2c(c1)OCO2 2993857 MVWUTTNBHFPKSA-FCHUYYIVSA-N 407.853 4.913 0 50 HJAA CCn1c2ccccc2c2cc(CN3CCN(C(=O)Cc4ccccc4)CC3)ccc21 19831968 MRPBTZVJFDGYCB-UHFFFAOYSA-N 411.549 4.701 0 50 HJAA CC[C@@](C)(NCCc1c(C)[nH]c2ccccc12)c1nnnn1-c1c(C)cccc1C 20478193 IPQDBHFUGDITPJ-XMMPIXPASA-N 402.546 4.526 0 50 HJAA in-vitro COc1ccc2cc(C(=O)[C@H]3CCCN(Cc4c(C)nc5sccn45)C3)ccc2c1 55575919 ZNKZMFHDUSCMPF-FQEVSTJZSA-N 419.550 4.961 0 50 HJAA O=C1CC[C@H](CCNCc2cccc(C(F)(F)F)c2)N1C[C@@H]1C[C@H]2C=C[C@H]1C21CC1 104346161 FAFKLQXIZQQMFA-UYWIDEMCSA-N 418.503 4.778 0 50 HJAA C[C@H](OC(=O)c1cccc(C(N)=O)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 733710270 QFWRPJMLUQUBTI-VIFPVBQESA-N 405.294 4.741 0 50 HJAA Fc1cccc(Cl)c1Cn1nnnc1N1CCC[C@@H](CCCc2ccccc2)C1 2325841309 NWHVOQBJDHYUHX-GOSISDBHSA-N 413.928 4.753 0 50 HJAA Cc1cc(N2CCN(c3ccccc3)CC2)nc(-c2ccc(Br)cc2)n1 756448 UJKVHKLQMPMOIS-UHFFFAOYSA-N 409.331 4.541 0 50 HJAA O=C(Nc1ccc(F)cc1F)c1cnn2c1N[C@@H](c1ccco1)C[C@H]2C(F)(F)F 866717 KNZXMOBTPOJPNI-HIFRSBDPSA-N 412.318 4.667 0 50 HJAA O=C(Nc1ccccc1C(F)(F)F)[C@@H]1CC(c2cccc(Br)c2)=NO1 1062911 MYXNPHCEJUGRKR-HNNXBMFYSA-N 413.193 4.600 0 50 HJAA Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2)c(Cl)c1 1136838 PNAYCRNQYJXRMK-UHFFFAOYSA-N 422.897 4.978 0 50 HJAA Cc1ccccc1N[C@H](CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 1170819 RKGUFIQJDVNYOG-OAQYLSRUSA-N 400.931 4.780 0 50 HJAA COc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3cccc(C)c3)nc2c1 1413885 DKQBVQGZEMVFAL-UHFFFAOYSA-N 417.490 4.939 0 50 HJAA CCn1c(SCC(=O)Nc2ccccc2C(C)C)nc2sc(C)c(C)c2c1=O 2447936 WTGBHNVTBAHGJW-UHFFFAOYSA-N 415.584 4.949 0 50 HJAA COc1ccc([C@@H]2c3c(n[nH]c3-c3ccccc3)C(=O)N2c2ccccc2)cc1OC 4312487 DZSSGHCDRXUWNJ-XMMPIXPASA-N 411.461 4.844 0 50 HJAA O=C(CC[C@H]1CCCN(Cc2cccc3cnccc23)C1)NCc1ccc(F)c(F)c1 12714724 PJMXLIAIKSWHCM-GOSISDBHSA-N 423.507 4.822 0 50 HJAA Cc1nnc(SCC(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C(C)(C)C)s1 14954359 SFEPNTWNIZFOFC-GOSISDBHSA-N 400.573 4.592 0 50 HJAA Cc1nc(N2CCC[C@H](NCc3cccc(F)c3F)CC2)nc2ccc(F)cc12 14987774 NOOBBUHPTOGWOG-KRWDZBQOSA-N 400.448 4.504 0 50 HJAA O=C(OCc1ccccc1)N1CCC(O)(CNc2ccc(Cl)cc2Cl)CC1 71789008 CYTQOAISVQMEMS-UHFFFAOYSA-N 409.313 4.569 0 50 HJAA C[C@H]1CN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)C[C@@H](C)O1 72430434 QNXOPYVCGXDNQF-KDURUIRLSA-N 401.510 4.954 0 50 HJAA C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)[C@H](O)C[C@@]1(C)[C@H](C)C(=O)CC[C@H]1C 238747548 XFTFIFNAWKMLKL-DLQZYMMESA-N 422.949 4.753 0 50 HJAA biogenic,in-vitro COc1ccc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccccc5)coc4c32)cc1O 253395659 AMZRPWXKUDAIPQ-QGZVFWFLSA-N 414.413 4.615 0 50 HJAA biogenic O=C(O)Cc1cccc2c1CCN(C(=O)OCC1c3ccccc3-c3ccccc31)C2 725240815 GKQBUQKQSGFQKY-UHFFFAOYSA-N 413.473 4.621 0 50 HJAA Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)N1CCC[C@@H](N(C)C)CC1 952985818 DRPSOGWUKRUGSD-HXUWFJFHSA-N 406.526 4.877 0 50 HJAA O=C(O)[C@@H]1CS[C@@H](c2ccco2)N1C(=O)OCC1c2ccccc2-c2ccccc21 958527827 FEDZDTBZYOXRLP-FPOVZHCZSA-N 421.474 4.729 0 50 HJAA C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@H]4[C@@H]5C[C@H](O)[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H]4[C@H]3CN2C1 1848443660 NEMWYOKGHGSVSC-DFKJWSNZSA-N 415.662 4.563 0 50 HJAA C[C@H](COc1ccc(C(C)(C)C)cc1)NC(=O)c1cccnc1Oc1cccnc1 2325717630 WMYUBKCSUFVMEW-QGZVFWFLSA-N 405.498 4.764 0 50 HJAA Brc1ccc2c(c1)[C@@H](n1cc(-c3cccc4ccncc34)nn1)CCO2 2325829892 VPAKYRZXQZKUON-IBGZPJMESA-N 407.271 4.628 0 50 HJAA COc1ccc([C@H]2C3=C(Nc4ncnn42)c2ccccc2O[C@@H]3c2ccccc2)cc1 631206 GLOLAXUGTAMTBZ-BJKOFHAPSA-N 408.461 4.847 0 50 HJAA O=C(NCc1cccs1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1cccs1)N2 865722 SMUFMZHVCHKPHV-FZMZJTMJSA-N 412.462 4.596 0 50 HJAA COc1ccc(C)cc1NC(=O)CSc1nnc(SCc2ccccc2)s1 1299482 LFKGCVISUOUADM-UHFFFAOYSA-N 417.581 4.878 0 50 HJAA Cc1cc(C)cc(N2C(=O)C[C@H](c3ccc(C(F)(F)F)cc3)C3=C2COC3=O)c1 1429593 ZEFYQWVIHSTVQZ-QGZVFWFLSA-N 401.384 4.654 0 50 HJAA Ic1ccc(Oc2ccc(I)cc2)cc1 4803940 VHEGXFQQYZIMMF-UHFFFAOYSA-N 422.003 4.688 0 50 HJAA biogenic,in-vitro CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccoc1C 5364955 BCXBYVTVRBTJFO-UHFFFAOYSA-N 411.314 4.904 0 50 HJAA C/C=C/c1cnc(-c2cccnc2)nc1C1CCN(C(=O)c2cccc(F)c2)CC1 12037839 VSRDDHBHGGTGQU-GORDUTHDSA-N 402.473 4.731 0 50 HJAA CC1(C)[C@H]2CC=C(CN3CCC(C(=O)Nc4cccc(-c5ccn[nH]5)c4)CC3)[C@@H]1C2 12300701 FWAUTJUHUBVJOO-UNMCSNQZSA-N 404.558 4.720 0 50 HJAA CSc1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)[C@H]2CCOC(C)(C)C2)O3)cc1 14879013 CJEKQKLFVIREPL-AZUAARDMSA-N 411.567 4.700 0 50 HJAA CN(C[C@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)C1CCCCC1 14978599 RICOZIVKAWUCGL-LJQANCHMSA-N 410.524 4.999 0 50 HJAA Cc1cccc(NC(=O)c2c(NC(=O)C[C@H](C)CC(=O)O)sc3c2CCCC3)c1 17090016 YSQMWJSXOYYNCB-AWEZNQCLSA-N 414.527 4.627 0 50 HJAA Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)C1CCN(Cc2ccccc2F)CC1 44855394 GRAIGSBPXBXCOM-JOCHJYFZSA-N 410.533 4.765 0 50 HJAA Fc1ccc2c(-c3nc(-c4cnc5cnccn45)no3)cc(-c3ccccc3)nc2c1 445637972 QEQLEXAEVDKTLD-UHFFFAOYSA-N 408.396 4.801 0 50 HJAA O=C([C@@H](Sc1ccccc1)c1ccccc1)N1CCC(OCCN2CCCC2)CC1 465362449 CMBPYVVGPKCTTJ-DEOSSOPVSA-N 424.610 4.623 0 50 HJAA C[C@H]1CC(C)(C)c2cccc(NC(=O)N[C@@H]3CCN(c4c(F)cccc4F)C3=O)c21 1467334486 KXLWINLFLKIUEK-SCLBCKFNSA-N 413.468 4.677 0 50 HJAA CC(C)c1ccccc1Oc1ccccc1C(=O)N1CCC[C@@H](N2CCCC2=O)C1 1875259304 PKZYPKBPSNZEDC-LJQANCHMSA-N 406.526 4.829 0 50 HJAA Cc1cc(NC(=O)N[C@@H](C)c2ccc(F)c(C(F)(F)F)c2)cc(C(=O)N(C)C)c1 1875264349 QMSWSHDGKSCIRG-LBPRGKRZSA-N 411.399 4.737 0 50 HJAA COC(=O)c1ccc(NC(=O)N2CC[C@H](c3ccccc3C(F)(F)F)C2)cc1C 1875310868 FNEUOVAJRHVTCY-AWEZNQCLSA-N 406.404 4.822 0 50 HJAA O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)N(CCCO)Cc1ccncc1 2325735556 XYXORADTFVRHEY-UHFFFAOYSA-N 411.889 4.944 0 50 HJAA COc1ccc(CCNC(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1OC 955014 BHGXUGJTVLLJLH-RVDMUPIBSA-N 417.505 4.655 0 50 HJAA CCc1ccc(C2C(C(=O)OC)=CN([C@@H](C)c3ccccc3)C=C2C(=O)OC)cc1 968740 ZIWLEAYZWSRWLN-KRWDZBQOSA-N 405.494 4.523 0 50 HJAA CSc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)c1 1062735 SCTCWQWRBJPAOV-UHFFFAOYSA-N 412.536 4.770 0 50 HJAA Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccccc4)cc3n2)cc1Cl 1172908 KZJSNJSNKSEOPX-UHFFFAOYSA-N 421.913 4.509 0 50 HJAA O[C@@]1(c2ccc(OC(F)F)cc2)C[N+]2=C(CCCCC2)N1c1ccc(Cl)cc1 2569237 UFPYHUGGHVAPSP-OAQYLSRUSA-N 407.868 4.592 0 50 HJAA O=C(Cc1ccccc1)N[C@@H](Sc1nc2ccccc2[nH]1)C(Cl)(Cl)Cl 3118660 RELTXPBLFYXXFV-HNNXBMFYSA-N 414.745 4.710 0 50 HJAA Cc1cc(Cl)ccc1NC(=O)COc1ccc(C(=O)NC2CCCCC2)cc1 3612385 CAAGGEFRWCFJTH-UHFFFAOYSA-N 400.906 4.728 0 50 HJAA CC(C)CN(CC(C)C)C(=O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)O 4952116 WEHGXEFRQQZVBQ-STTLMXHVSA-N 405.538 4.735 0 50 HJAA COc1ccc(CN2CCN(c3ccc(F)cc3)CC2)cc1OCc1ccccc1 4980913 IDCQQVPGDRXBBZ-UHFFFAOYSA-N 406.501 4.736 0 50 HJAA CCC[C@H](C)n1[nH]c(=O)c2c1N=C(O)CS[C@H]2c1ccc(Br)cc1 5509171 LITJDAMZUQFAPD-BONVTDFDSA-N 410.337 4.724 0 50 HJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)c2ccccc2C)cc1 5752818 HQKZENHZEPCFHL-UHFFFAOYSA-N 422.550 4.754 0 50 HJAA Cc1cc(C)cc(-n2ncc3c2CCC[C@H]3NC(=O)CCC(=O)c2ccccc2)c1 11874061 OFLDZNCNOAECII-JOCHJYFZSA-N 401.510 4.646 0 50 HJAA O=C(c1ccc2oc(CCCc3ccccc3)nc2c1)N1CCC[C@H](CCCO)C1 11880113 SVVNKEFPABQNAE-HXUWFJFHSA-N 406.526 4.628 0 50 HJAA CCCN1CCC(N2CCCC[C@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)CC1 12305175 YCJJQOGMXYHNLE-QHCPKHFHSA-N 422.573 4.541 0 50 HJAA Cc1cccnc1CCNC(=O)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1 12308527 UNPZVBUNKORSNV-UHFFFAOYSA-N 405.885 4.748 0 50 HJAA COc1ccc(/C=C(/NC(=O)c2cccc(C)c2)C(=O)Nc2ccc(C)cc2)cc1 15722776 LMANATBEVKFWIN-XQNSMLJCSA-N 400.478 4.722 0 50 HJAA Cc1cc(C(=O)Nc2cccc3c2C[C@@H](C)N(C(=O)c2cc(C)oc2C)C3)c(C)o1 486076195 KEVPANLFFVTQFP-CYBMUJFWSA-N 406.482 4.946 0 50 HJAA CN(C[C@H]1CC(=O)N(C2CCCC2)C1)C(=O)Nc1ccccc1Oc1ccccc1 827879889 IKPDGORPZAWMON-GOSISDBHSA-N 407.514 4.734 0 50 HJAA O=C(O)C[C@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CCC1(F)F 1772716949 IFPYGKVUKNETJL-OAHLLOKOSA-N 415.436 4.758 0 50 HJAA COc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1I 670814 XDGULZHHLIASJO-UHFFFAOYSA-N 422.049 4.859 0 50 HJAA COc1ccccc1-c1coc2cc(OCC(=O)c3ccc(F)cc3)ccc2c1=O 1130599 HEYJEBRLHQWTCH-UHFFFAOYSA-N 404.393 4.869 0 50 HJAA biogenic CCOC(=O)c1c(NC(=O)c2ccccc2C(=O)O)sc(C)c1-c1ccccc1 2451691 SUYJWICEDLQOHI-UHFFFAOYSA-N 409.463 4.851 0 50 HJAA O=C(NC(=S)Nc1ccc2oc(-c3cccc(F)c3)nc2c1)c1ccccc1F 2979353 QVLPIPCBCAJZCN-UHFFFAOYSA-N 409.417 4.900 0 50 HJAA Cc1ccc([C@@H](C)CCN2CCC(C(=O)Nc3ccc(-n4cccn4)cc3)CC2)o1 14952450 UUNBKDPEGUPJFD-SFHVURJKSA-N 406.530 4.618 0 50 HJAA CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@H](CNC(=O)[C@H]2C[C@@H]4C=C[C@H]2C4)C3)c1 15003454 DJFXZRRXARAFKU-LGYWMIHWSA-N 419.496 4.636 0 50 HJAA FC(F)(F)c1cccc2c(N3CCC4(CCCN4Cc4c[nH]cn4)CC3)ccnc12 72439171 SQUBKCFYOMGBTH-UHFFFAOYSA-N 415.463 4.612 0 50 HJAA Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)n1 72441662 BHZVGFHEWVJYSF-UHFFFAOYSA-N 421.932 4.963 0 50 HJAA Cc1ccc([C@@H]2C=C(c3ccccc3)Nc3nc(NC(=O)c4cccs4)nn32)cc1 100865654 BBMBFPFBUORHRL-IBGZPJMESA-N 413.506 4.956 0 50 HJAA Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4Cl)[C@H]3C2=O)cc1 245325131 CNTPOBMIWIPEHC-YPAWHYETSA-N 418.880 4.700 0 50 HJAA 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]3C[C@@H](O)[C@@]12C 257359259 ZHUOOEGSSFNTNP-FXNCRICLSA-N 406.607 4.566 0 50 HJAA C[C@](CCC(F)(F)F)(NC(=O)c1c[nH]c2ccc(Cl)cc2c1=O)C(F)(F)F 1875357407 FUWLWVBNESABMZ-CQSZACIVSA-N 414.733 4.575 0 50 HJAA Cc1[nH]c2ccc(C(=O)N3CCC[C@@]34CCCN(Cc3ccccc3)C4=O)cc2c1C 2356154292 PUCJXOYYGLGAHK-AREMUKBSSA-N 415.537 4.582 0 50 HJAA COc1cc(Br)ccc1NC(=O)c1cccc2c1-c1ccccc1C2=O 988099 ONAAUICIRXYUQK-UHFFFAOYSA-N 408.251 4.921 0 50 HJAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)/C=C/c2cccc3ccccc23)cc1 1174431 ZQKPKBZGIHANDP-SFQUDFHCSA-N 408.523 4.522 0 50 HJAA Cc1ccccc1OCCOc1cccc(/C=C2/N=C(c3ccccc3F)OC2=O)c1 2822343 KOWCKVFBKFJKNG-CJLVFECKSA-N 417.436 4.936 0 50 HJAA Cc1cccc(NC(=O)CSc2nnc(NC(=O)/C=C/c3ccccc3)s2)c1C 2999180 RPFZJAHUSLKOIR-VAWYXSNFSA-N 424.551 4.538 0 50 HJAA CC[C@@H](NC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)c1ccncc1 11667844 JLQAITWHOQGZIK-LJQANCHMSA-N 424.932 4.788 0 50 HJAA Cc1c([C@H](C)NCc2cccn2-c2ncccn2)cnn1-c1cccc2ccccc12 12574357 BRXCHWDIGCCVAK-SFHVURJKSA-N 408.509 4.765 0 50 HJAA O=C(c1ccc(OC2CCN(Cc3ccc(Cl)s3)CC2)cc1)N1CCCC1 15072373 JVZDVCFDVRKMDX-UHFFFAOYSA-N 404.963 4.681 0 50 HJAA COc1cc(CN2CCC[C@@H](c3[nH]ncc3-c3c(F)cccc3F)C2)cc(OC)c1 42628398 PCUIPVABADUAKV-MRXNPFEDSA-N 413.468 4.752 0 50 HJAA C[C@@H](NCc1ccc(Oc2cnccn2)cc1)c1noc(-c2ccc(Cl)cc2)n1 170655322 JWQIIAWXYGNEJH-CQSZACIVSA-N 407.861 4.823 0 50 HJAA CCCC[C@H]1CCCN1C(=O)c1csc2c1CCN(Cc1c(C)noc1C)C2 426389275 PRVKIVFDGVRKLD-KRWDZBQOSA-N 401.576 4.706 0 50 HJAA O=C(O[C@@H](c1ccccc1)c1nc(-c2ccccc2)no1)c1c(F)cc(O)cc1F 787707098 ACNCBOGREHCYRS-IBGZPJMESA-N 408.360 4.667 0 50 HJAA Cc1nc(F)ccc1NC(=O)N[C@H]1CCCc2sc(-c3ccc(F)cc3)nc21 1875318992 XDFOSJLPRLTQAN-HNNXBMFYSA-N 400.454 4.991 0 50 HJAA COc1cc(C(F)(F)F)ccc1NC(=O)N[C@@H](C)c1cccc(-n2ccnc2)c1 1875325099 QWEBDWRMALZEOW-ZDUSSCGKSA-N 404.392 4.782 0 50 HJAA Cc1cc(Br)c2oc(C(=O)N3CCc4cc(O)cc(F)c4C3)cc2c1 2325827913 UINHONAFTPTYAL-UHFFFAOYSA-N 404.235 4.547 0 50 HJAA C[C@H](C(=O)OCC(=O)c1nn(C)c2ccccc12)c1ccc2c(c1)Cc1ccccc1-2 2325862353 QYLGVEOUXLLIRQ-INIZCTEOSA-N 410.473 4.674 0 50 HJAA COc1cc(/C=C2/N=C(c3ccc4ccccc4c3)OC2=O)ccc1OC(=O)C(C)C 673119 PRHOZMKMBHUZIO-UDWIEESQSA-N 415.445 4.754 0 50 HJAA CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccc(Cl)cc1 835222 BDWJRCUWDCDNJS-UHFFFAOYSA-N 414.914 4.559 0 50 HJAA O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)N1CCc2ccccc21 2510527 DCDZWHWJTMPLJY-UHFFFAOYSA-N 418.547 4.677 0 50 HJAA COc1ccc(-c2c(C(F)(F)F)oc3c(CN(C)C)c(OC)ccc3c2=O)cc1 5674787 PFRYVLDJMSGGST-UHFFFAOYSA-N 407.388 4.558 0 50 HJAA COc1cccc(CNC(=O)CC[C@@H]2CCCN(c3nc4ccccc4s3)C2)c1 12575245 POICACDSTJRJSB-KRWDZBQOSA-N 409.555 4.618 0 50 HJAA C[C@@H](Cc1ccc(F)cc1)N1CCC(Oc2ccccc2C(=O)N2CCCCC2)CC1 12576370 YBZAKIVJGDOIJC-FQEVSTJZSA-N 424.560 4.926 0 50 HJAA Cc1c(C(=O)NCc2nccs2)sc2ncnc(N[C@H](C)c3cccs3)c12 14960201 NFODYEKPGZORJS-LLVKDONJSA-N 415.569 4.621 0 50 HJAA COc1ccc(-n2ncc([C@H](C)NCc3cnn(-c4cccc(Cl)c4)c3)c2C)cc1 20821141 VZPZDLHSDDKWRX-INIZCTEOSA-N 421.932 4.879 0 50 HJAA Cc1ccc(-c2csc3ncnc(N4CCN(Cc5ccccc5)CC4)c23)cc1 54214446 IZNHFIWFUVJJCV-UHFFFAOYSA-N 400.551 4.989 0 50 HJAA FC(F)Oc1ccccc1C1=C[C@@H](c2ccc(Br)cc2)n2ncnc2N1 100717335 YANHJPIXBMYVKB-HNNXBMFYSA-N 419.229 4.698 0 50 HJAA CCCCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c2ccccc12 170615096 MLAPRXJGHLHDGI-UHFFFAOYSA-N 424.566 4.530 0 50 HJAA 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]3C[C@@H](O)[C@]12C 253497502 ZHUOOEGSSFNTNP-KNEVFOCVSA-N 406.607 4.566 0 50 HJAA CC(=O)O[C@H]1CC2=CC[C@@H]3[C@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)[C@@H](OC(C)=O)C1 253597005 YXLMKYPZOPOZEL-CHBHKRNUSA-N 416.558 4.628 0 50 HJAA O=C(NC[C@H](O)c1ccc(C(F)(F)F)cc1)Nc1cccc(Oc2ccncc2)c1 806268271 AGDYTNYFWUYPMP-IBGZPJMESA-N 417.387 4.748 0 50 HJAA CSc1ccc2cc(CN3CCC([C@@H](O)c4cccs4)CC3)c(O)nc2c1 952981337 VUSYOSDHTGKHTJ-HXUWFJFHSA-N 400.569 4.669 0 50 HJAA COc1ccc(-c2nc(-c3c(C)c(C)n(C)c3C)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1775966935 SFYGYFJMHTZMKC-UHFFFAOYSA-N 419.481 4.650 0 50 HJAA COC(=O)c1cc(COC(=O)c2ccncc2N[C@H]2CCC(C)(C)C2)c(Cl)s1 2325827137 WKKRHMZXUFMCQX-ZDUSSCGKSA-N 422.934 4.931 0 50 HJAA COc1ccc(C(=O)Oc2cccc(Nc3ncnc4ccccc34)c2)cc1OC 949624 QYCVDBLOBXNXBL-UHFFFAOYSA-N 401.422 4.610 0 50 HJAA COc1cccc(OC)c1C(=O)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1 1059541 XKUPRXZZBDYDIB-UHFFFAOYSA-N 409.829 4.813 0 50 HJAA Cc1ccccc1CN(c1ccc(C(=O)Nc2c(C)cccc2C)cc1)S(C)(=O)=O 1146192 QBELGQIWMKCFKU-UHFFFAOYSA-N 422.550 4.830 0 50 HJAA CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1 1147797 VIMRVUNYDVQASQ-UHFFFAOYSA-N 408.523 4.683 0 50 HJAA COc1ccc(C)cc1NC(=O)C1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 1156411 LIPWLBJJJMEBSA-UHFFFAOYSA-N 421.324 4.801 0 50 HJAA COc1ccc([C@@H]2OC(=O)N(Cc3ccc(C)cc3)[C@@]2(O)c2ccc(OC)cc2)cc1 1422850 UKQWUEJMMMZSJK-UKILVPOCSA-N 419.477 4.551 0 50 HJAA CO[C@@](F)(C(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccccc1)C(F)(F)F 2192633 XXBDGXUPUKXXQM-IBGZPJMESA-N 407.367 4.661 0 50 HJAA CCN(CC)CCC[C@@H](C)NC(=O)c1c(NC(=O)c2ccccc2)sc(C)c1C 2895980 NGBKVAYRRPOPPU-MRXNPFEDSA-N 415.603 4.858 0 50 HJAA COc1cc(OC)cc(C(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2C)c1 5065619 DRBKOEZCXGYSBX-UHFFFAOYSA-N 404.466 4.825 0 50 HJAA biogenic,in-vitro COc1ccc(F)cc1C(=O)[C@H]1CCCN(Cc2ccc(Oc3ncccn3)cc2)C1 11879488 NXAOVKGAUNRCPI-SFHVURJKSA-N 421.472 4.512 0 50 HJAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2CC(=O)NC2CCCCC2)cc1 12420651 JBBLCTXSNSOSSX-SANMLTNESA-N 417.553 4.573 0 50 HJAA biogenic,in-vitro CSc1ncc(CN[C@H]2CCCc3c2cnn3-c2ccc(C(C)(C)C)cc2)cn1 14963008 WQRSJTJXWRVMIT-FQEVSTJZSA-N 407.587 4.849 0 50 HJAA CC[C@@H](Nc1cc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12)c1nc(C)no1 34661170 VKHVAUKFLBBZFJ-GOSISDBHSA-N 406.490 4.585 0 50 HJAA CCN1c2cc(C(=O)NCc3ccc(SC)cc3)ccc2C(=O)N2CCCCC[C@H]21 169780748 BTYCKKIXRRBGBR-QFIPXVFZSA-N 423.582 4.521 0 50 HJAA COc1cc([C@H](C)NC(=O)c2ccc(Br)c3cn[nH]c23)cc2ccccc12 2325862112 JOZXBMIABACLSQ-LBPRGKRZSA-N 424.298 4.978 0 50 HJAA CC(=O)c1c(N2CCN(c3ccc(F)cc3)CC2)nc(=S)n(-c2ccccc2)c1C 671620 ZGZUHOQNEWPZGG-UHFFFAOYSA-N 422.529 4.579 0 50 HJAA Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCC2=CCCCC2)ccc1C 1060206 JOVNBBKYUGYGPP-UHFFFAOYSA-N 412.555 4.725 0 50 HJAA COc1ccc(C(=O)N/C(=C/c2ccc(Cl)cc2)C(=O)Nc2ccccc2)cc1 1153461 QFVYDAWUSZGCRV-RCCKNPSSSA-N 406.869 4.758 0 50 HJAA COC(=O)c1c(NC(=O)CCCOc2ccccc2C)sc2c1CC[C@H](C)C2 1772512 QJWZZUYVYMWAKQ-AWEZNQCLSA-N 401.528 4.766 0 50 HJAA COc1ccccc1N1CCN(c2nnc(-c3ccc(F)cc3)c3ccccc23)CC1 1895472 DVCZEZZEYJMEGW-UHFFFAOYSA-N 414.484 4.771 0 50 HJAA CCc1cccc(C)c1N(C(=O)CSCc1nc2ccccc2[nH]1)[C@@H](C)COC 2233413 ZNLGGPOKYBKXKB-KRWDZBQOSA-N 411.571 4.735 0 50 HJAA O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 2552546 MXUDJLVVYPUBAZ-CQSZACIVSA-N 400.809 4.800 0 50 HJAA CCOc1ccc(OCCCOc2ccc(C)cc2I)cc1 2986987 IBSNHNOHVGEGEQ-UHFFFAOYSA-N 412.267 4.846 0 50 HJAA CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OC)c(OC)c2)n2c(nc3ccccc32)N1 4735588 GNEVKUIUBFENDD-JOCHJYFZSA-N 421.497 4.686 0 50 HJAA Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C)c1 4821075 ZHMJKVGNGFRYAQ-UHFFFAOYSA-N 415.518 4.733 0 50 HJAA CCN(CC)[C@@H]1CCN(C(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)C1 12298259 DWRRVIFLTXEXHC-LJQANCHMSA-N 411.933 4.628 0 50 HJAA CNC(=O)[C@@H]1C[C@H](NCCC2=C(C)CCCC2(C)C)CN1Cc1cccc(Cl)c1 23363154 APNCCQYDCJAPTD-UNMCSNQZSA-N 418.025 4.535 0 50 HJAA COc1ccc(C(=O)[C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccco4)=NN23)cc1 25578172 ITRRDDIVDBXDFN-XMSQKQJNSA-N 408.841 4.694 0 50 HJAA COc1ccc(C=C2[C@H]3C4=C([C@H]5CC[C@H]4C5)[C@H]2[C@H]2C(=O)N(c4ccccc4)C(=O)[C@H]32)cc1 101081091 LGBCWXJPAVPIQS-MUFQUJDESA-N 423.512 4.871 0 50 HJAA O=C1[C@H]2[C@@H](c3ccc(F)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc(Cl)c1 136631471 NZKIFBJQPKELTR-PWRODBHTSA-N 422.843 4.530 0 50 HJAA Cc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)NNc3ccc(F)c(F)c3F)c12 170620764 AIXHTDKHMIQVDV-UHFFFAOYSA-N 419.451 4.792 0 50 HJAA COc1cc(C)nc(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)n1 1458324646 QXOWDQFEOGVPNM-UHFFFAOYSA-N 404.857 4.915 0 50 HJAA O=C(/C=C/c1cccc(OC2CCCC2)c1)Nc1cccc(OCCn2ccnc2)c1 2325708337 CTCWTMXPWROLTI-VAWYXSNFSA-N 417.509 4.935 0 50 HJAA CCCCc1oc2ccccc2c1C(=O)NC1CCN(CCc2ccncc2)CC1 2325730133 YMYMILLHKMHNLU-UHFFFAOYSA-N 405.542 4.607 0 50 HJAA CCOC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc2c1CCCCC2 668774 UJPQRJFZFWFZMK-UHFFFAOYSA-N 411.479 4.552 0 50 HJAA COc1cc(C=O)ccc1OC(=O)c1cn(-c2ccccc2)nc1-c1cccs1 1111336 JOFBSLVPMIONKD-UHFFFAOYSA-N 404.447 4.641 0 50 HJAA CN(C)S(=O)(=O)c1cc(C(=O)Nc2ccc3ccccc3c2)c(Cl)cc1Cl 1425291 RLMKJLDILGMCTG-UHFFFAOYSA-N 423.321 4.649 0 50 HJAA COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1cccc(C)c1C 6913976 QUNLVGIQQCSWKU-UHFFFAOYSA-N 401.509 4.619 0 50 HJAA CSc1nnc2c(n1)O[C@H]([C@H]1CC=C(C)CC1)Nc1ccc(Br)cc1-2 8452715 XEVOKVAMDQKPEH-MEDUHNTESA-N 419.348 4.900 0 50 HJAA Cc1ccc(C2(c3noc(CN4CCCC[C@H]4c4nccn4C)n3)CCCC2)cc1 11820450 GFBWRLZBLKQUJC-FQEVSTJZSA-N 405.546 4.699 0 50 HJAA CC[C@@H](Nc1ncnc2sc(C(=O)NCc3ccncc3)c(C)c12)c1cccs1 12149201 WRLHZULEOHOHRX-OAHLLOKOSA-N 423.567 4.949 0 50 HJAA Cc1c(C(=O)N[C@H](C)c2nccs2)sc2ncnc(NCc3cccs3)c12 12149854 LAXOEGQEDIDOAR-LLVKDONJSA-N 415.569 4.621 0 50 HJAA CC(C)c1cc(CNC(=O)c2csc3nc(-c4ccccc4Cl)cn23)on1 12439487 LLIWFYURNWQGMC-UHFFFAOYSA-N 400.891 4.758 0 50 HJAA CCN1C(=O)/C(=C/c2nc3ccccc3c(=O)n2-c2cccc(C)c2)c2ccccc21 32609525 WIYZOTHFBDFBGQ-LTGZKZEYSA-N 407.473 4.601 0 50 HJAA O=C(O)c1cc(/C=C\c2ccc(/C=C/c3ccc(O)c(C(=O)O)c3)cc2)ccc1O 115114324 MCBNOAYTZBUCSX-CGXWXWIYSA-N 402.402 4.835 0 50 HJAA C[C@@H]1CC[C@H]2C(=O)N(c3cccc(-c4cc(C(=O)O)c5ccccc5n4)c3)C(=O)[C@H]2C1 239128728 KRHLFRKHJGTREM-ZMYBRWDISA-N 414.461 4.526 0 50 HJAA C[C@@H]1C[C@H](NC(=O)c2cccc(C(=O)N[C@H]3C[C@@H](C)CC(C)(C)C3)c2)CC(C)(C)C1 239305895 GEDYDMDWVRNOIZ-UBBRYJJRSA-N 412.618 5.576 0 50 HJAA Cc1cc(C)n(Cc2ccc(C(=O)N3CCCC[C@@H]3CCc3ccccn3)cc2)n1 825285655 CTPNONYXRORSGO-XMMPIXPASA-N 402.542 4.571 0 50 HJAA Cc1cccc(OCC(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)c1C 1775965297 ZPYXWCBBMALVJE-UHFFFAOYSA-N 411.505 4.851 0 50 HJAA CC(C)[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)on1)c1nc(-c2ccccc2)no1 1857798691 XXOJJTTWLXIOEI-LJQANCHMSA-N 406.417 4.658 0 50 HJAA O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCc2ccccc2C1 815264 BQQDBGNNCTVICJ-UHFFFAOYSA-N 404.420 4.532 0 50 HJAA COc1ccc(Cc2cnc(NC(=O)COc3cccc(C(F)(F)F)c3)s2)cc1 848384 AMPYEDHPSGUAIX-UHFFFAOYSA-N 422.428 4.779 0 50 HJAA Cc1cccc(-c2noc(CN(C(=O)COc3ccc(C(C)C)cc3)C(C)C)n2)c1 1068993 YSXYYYDBXBNILO-UHFFFAOYSA-N 407.514 4.984 0 50 HJAA O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ccccc1F 1136957 SYQVBFFMXFLGLB-UHFFFAOYSA-N 404.470 4.804 0 50 HJAA O=C(Nc1ccc(-c2noc(-c3ccc(Br)o3)n2)cc1)c1ccco1 1144798 UBHMGZJHOWDIML-UHFFFAOYSA-N 400.188 4.604 0 50 HJAA Cc1cc(C)c(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c(C)c1 1148225 HVNQTMGGBGZCDK-UHFFFAOYSA-N 422.550 4.830 0 50 HJAA COc1ccc(C(=O)N[C@@H](Nc2ccc(C)cc2)C(Cl)(Cl)Cl)cc1OC 1151665 XMMJWOWEXKRROE-QGZVFWFLSA-N 417.720 4.550 0 50 HJAA COc1cc(Cl)cc(CN[C@@H](C)c2cnn(-c3cccc(F)c3)c2C)c1OC 11873016 GBIHUJHOJDALRI-ZDUSSCGKSA-N 403.885 4.841 0 50 HJAA CC(=O)c1ccccc1-c1ccc2c(c1)C[C@H](CNC(=O)c1ccc(F)cc1F)O2 11968071 GFJTVCVJRVTGMG-GOSISDBHSA-N 407.416 4.568 0 50 HJAA Cc1nc2ccc(C(=O)N3CCC[C@H](C(=O)c4ccc(Cl)cc4)C3)cc2nc1C 12000499 CIOQYVDYJNYWED-SFHVURJKSA-N 407.901 4.635 0 50 HJAA CN(Cc1ccccn1)C(=O)c1csc2nc(-c3cccc(C(F)(F)F)c3)cn12 12316406 NMUMJSCIYZCTSZ-UHFFFAOYSA-N 416.428 4.749 0 50 HJAA CSCc1ccc(C(=O)N2CCC[C@H](C(=O)c3ccc(C(F)(F)F)cc3)C2)o1 14980840 CVJIEVCEZGRALZ-AWEZNQCLSA-N 411.445 4.897 0 50 HJAA O[C@H](c1cccnc1)c1ccc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)CCO2 15001433 ARSUKUVINRYDAU-QFIPXVFZSA-N 414.427 4.577 0 50 HJAA Cc1ccc(-c2csc(NC(=O)CSc3nnc(C4CCCC4)n3C)n2)cc1 17089683 OSYIRFWTMWTNQL-UHFFFAOYSA-N 413.572 4.635 0 50 HJAA CC[C@H]1CCc2c(sc(NC(=O)CCCC(=O)O)c2C(=O)NC2CCCCC2)C1 17092406 PRASCWGCCXXTBT-AWEZNQCLSA-N 420.575 4.519 0 50 HJAA CONC(=O)c1ccccc1Nc1cc(Nc2cc(C)nn2C(C)C)ncc1Cl 114407258 BVAHPPKGOOJSPU-UHFFFAOYSA-N 414.897 4.599 0 50 HJAA in-vitro COc1cccc(NC2CCN(C(=O)c3cc(-c4cccc(Cl)c4)on3)CC2)c1 170633763 NSBRADCDMZEENU-UHFFFAOYSA-N 411.889 4.720 0 50 HJAA C[C@H](OC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)C(=O)Nc1ccc(Cl)cc1F 222025295 CHNWRYMWTZPHCW-VPKRNGSRSA-N 414.304 4.927 0 50 HJAA C[C@H]1[C@H](C)CCC[C@H]1n1c(SCc2cccc(C(N)=O)c2)nc2ccccc2c1=O 252477684 UBPMOCMOHRLGNE-VWKPWSFCSA-N 421.566 4.785 0 50 HJAA Cc1cc2nc(N3C[C@H]4CC[C@H]3[C@@H]3CN(Cc5ccccc5)C[C@H]43)c3ccccc3n2n1 849121007 HRYARKIOJSNQLX-BUZMGHMJSA-N 423.564 4.538 0 50 HJAA CCC[C@H](NCCn1ncc(Br)n1)c1ccc(Oc2ccccc2)cc1 2325822297 PFAAVPZRJPYNPH-IBGZPJMESA-N 415.335 4.964 0 50 HJAA CC[C@@H](Oc1ccccc1)C(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C(C)(C)C)C2 688750 IZKLEGJMHLXSQK-RHSMWYFYSA-N 414.571 4.794 0 50 HJAA COc1ccc(NC(=S)NC(=O)c2cc3ccccc3cc2OC)cc1Cl 1181127 IUTNYFRZSYNFHR-UHFFFAOYSA-N 400.887 4.637 0 50 HJAA O=C(Nc1cccc(C(F)(F)F)c1)/C(=C\c1cccs1)NC(=O)c1ccco1 4755906 LIVUSSDQYZTMTE-RVDMUPIBSA-N 406.385 4.770 0 50 HJAA CO[C@H]1[C@H](NC(=O)c2ccsc2)c2ccccc2C12CCN(C/C=C/C(C)C)CC2 11872475 VRHDQZNZGSZNNX-ZLHQQMCGSA-N 424.610 4.794 0 50 HJAA CSc1ccc(CN2CCC[C@H](C(=O)Nc3ccc(-c4ccn[nH]4)cc3)C2)cc1 12302897 BJXUSHOXYPQHRI-IBGZPJMESA-N 406.555 4.649 0 50 HJAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)Cc2ccsc2)CC1 12433166 NPDRMWRGSKERGK-UHFFFAOYSA-N 414.615 4.696 0 50 HJAA Cc1nccn1-c1ccc(NC(=O)[C@@H]2CCCN(C/C=C/c3ccc(F)cc3)C2)cc1 15075105 BOBUSJGJJBRHIF-ZZNNXKBLSA-N 418.516 4.684 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN2C[C@H](C)O[C@H](C)C2)cc1F 72463804 YNDPAUHGROYUNG-HDICACEKSA-N 409.505 4.605 0 50 HJAA CC(C)(C)c1ccc([C@H](O)CCC(=O)N2CCC[C@@H]2c2cccc3c2OCCO3)cc1 239782409 COHHWSTVLSYJBA-FGZHOGPDSA-N 423.553 4.933 0 50 HJAA O=C(Nc1ccc2nc([C@@H]3CCCO3)[nH]c2c1)[C@@H]1C[C@@H]1c1cc(F)c(F)c(F)c1 463575710 DYBBXGOCTHYWFY-VFVRVIDISA-N 401.388 4.574 0 50 HJAA Cc1cc(-c2nn(C)c(Cl)c2CN2CCC[C@@H](c3nc4ccccc4o3)C2)no1 952976135 JMYUTWDXBSZNFK-CQSZACIVSA-N 411.893 4.558 0 50 HJAA COc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2C)cc1Br 724610 CNIDTTKDHKLPGD-UHFFFAOYSA-N 413.724 4.546 0 50 HJAA COc1ccc(/C=C2\N=C(c3ccccc3F)OC2=O)cc1OCc1cccc(F)c1 1192272 ODIKNYWGZDKOHF-NDENLUEZSA-N 421.399 4.897 0 50 HJAA O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2)N1CCCCC1 2474754 ONSKWKAYYPWGSK-ZBFHGGJFSA-N 412.843 4.823 0 50 HJAA CC(C)=C[C@@H]1[C@H](C(=O)Nc2ccccc2C(=O)NCCOc2ccccc2)C1(C)C 4717225 RVFACBFRVKGFPG-IFMALSPDSA-N 406.526 4.672 0 50 HJAA CC(C)[C@H](C(=O)Nc1cccc(Cl)c1)N1C(=O)c2cccc3cccc(c23)C1=O 4957880 RKAPFARUQSCHKM-HXUWFJFHSA-N 406.869 4.753 0 50 HJAA CCOc1ccc(NC(=O)Nc2nnc(Sc3ccc(N(C)C)cc3)s2)cc1 5102454 ATXFRRRNFHWBLT-UHFFFAOYSA-N 415.544 4.798 0 50 HJAA COCc1ccc(CN(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)o1 12308820 PZIKTDPCBQCKTC-QFIPXVFZSA-N 411.590 4.868 0 50 HJAA Cn1cc(CN2CCC[C@@H](CCC(=O)NCc3ccccc3F)C2)c2ccccc21 15063440 BYUVJZXSNKZXCI-IBGZPJMESA-N 407.533 4.626 0 50 HJAA CCc1cc(C(=O)Nn2c(=S)[nH]c3sc(-c4ccccc4)cc3c2=O)cs1 17089658 MGWYWPIHJQIISG-UHFFFAOYSA-N 413.549 4.795 0 50 HJAA CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2sccc2C(=O)Nc2ccccc2F)C1 17090608 XNYRIWJDRNQUAC-LSDHHAIUSA-N 416.474 4.525 0 50 HJAA Cc1c(NC(=O)[C@H](C)Oc2ccccc2)cccc1NC(=O)[C@@H](C)Oc1ccccc1 18083947 KDYKUYUCADSQIL-KDURUIRLSA-N 418.493 4.807 0 50 HJAA Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)NC[C@@H](C)Cn3nccc3C)cc12 20617504 XXINHXXBJAQAFL-GOSISDBHSA-N 414.553 4.877 0 50 HJAA COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 34035937 FNBYYFMYNRYPPC-YLOOLPOOSA-N 404.591 4.775 0 50 HJAA CN1c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2C(=O)N2CCCCC[C@H]21 169766061 DPJUHSBHEHYCAU-IBGZPJMESA-N 401.869 4.524 0 50 HJAA CC(=O)N(c1nc(/C=C/c2nc(C(=O)O)c(C)s2)cs1)c1ccc(F)cc1F 225792815 WVTJHNOBGVHHGU-GQCTYLIASA-N 421.450 4.739 0 50 HJAA CC(C)Oc1ccccc1NC(=O)NCc1noc(-c2ccc(Cl)cc2F)n1 241644492 PREBBLPVDAJNCK-UHFFFAOYSA-N 404.829 4.638 0 50 HJAA C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@H](C[C@@H]5[C@@H]4C[C@H](O)[C@H]4C[C@@H](O)CC[C@]45C)[C@H]3CN2C1 252441284 NEMWYOKGHGSVSC-JFAMFGHCSA-N 415.662 4.563 0 50 HJAA Cc1ccc2c(c1)c1nnc(SCCN3CCCCC3)nc1n2Cc1ccccc1 5051018 PBCRMAOUIQJCAC-UHFFFAOYSA-N 417.582 4.914 0 50 HJAA O=C(Cn1/c(=N/C(=O)c2ccccc2)sc2ccccc21)c1ccc(Cl)cc1 6615863 YUGGNPIMUIISAZ-GYHWCHFESA-N 406.894 4.980 0 50 HJAA CCn1c2ccccc2c2cc(CN3CCC(N4C[C@H](C)O[C@H](C)C4)CC3)ccc21 12363297 OCQAVVZNWYMGNQ-BGYRXZFFSA-N 405.586 4.888 0 50 HJAA Cc1ccc(O)c([C@H](CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2)c1 20418651 FAJSMGMEFLGRSC-XMMPIXPASA-N 414.549 4.567 0 50 HJAA CCc1ccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(CCCOC)c3n2)cc1 20605242 QNYNRNOYYCLWBO-UHFFFAOYSA-N 405.470 4.658 0 50 HJAA CCOCn1cc(NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)cn1 20615767 FUFHKMBQOGDNKZ-UHFFFAOYSA-N 402.498 4.749 0 50 HJAA O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(CCc2ccccc2)CC1 20637877 JFJOVDNUUWSXJZ-UHFFFAOYSA-N 416.569 4.724 0 50 HJAA CC(=O)c1ccc(N2CCN(Cc3nc(-c4ccc(Cl)cc4)oc3C)CC2)cc1 55307256 PTFFWMGTQVZPOV-UHFFFAOYSA-N 409.917 4.828 0 50 HJAA Cc1sc(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)nc1-c1ccc(CC(C)C)cc1 239174540 QFBPGWOTJNCCBZ-INDMIFKZSA-N 410.539 4.778 0 50 HJAA 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]3C[C@H](O)[C@@]12C 253507466 ZHUOOEGSSFNTNP-AMZDHLEISA-N 406.607 4.566 0 50 HJAA Cc1ccc2c(c1)N(C(=O)c1ccc3c(c1)C[C@H](c1ccccc1)OC3=O)C[C@H](C)O2 747894764 PSOOYPDEAKEWSA-BXKMTCNYSA-N 413.473 4.877 0 50 HJAA COc1cc2ccc(COC(=O)c3ccnc(-c4ccccc4)c3N)cc2cc1OC 1875354196 CREOXNXMKRKTKN-UHFFFAOYSA-N 414.461 4.858 0 50 HJAA Cc1c(CNS(=O)(=O)c2cc3ccccc3cc2C(=O)O)sc2ccccc12 2325877275 NPXLZCIHCNDLEJ-UHFFFAOYSA-N 411.504 4.540 0 50 HJAA Cc1nn(C(=O)c2ccc(COc3ccccc3Cl)o2)c(C)c1Br 659098 MASQUEATIMOKCV-UHFFFAOYSA-N 409.667 4.776 0 50 HJAA Cc1cc(C)cc(NC2=C(Cl)C(=O)N(c3ccc(Br)cc3)C2=O)c1 946300 MBDWRNNDORXZHF-UHFFFAOYSA-N 405.679 4.502 0 50 HJAA CCOc1ccc2nc(S[C@@H]3CC(=O)N(c4ccc(C)c(C)c4)C3=O)sc2c1 1209230 CIECHWBGAXWZBK-GOSISDBHSA-N 412.536 4.736 0 50 HJAA CCOc1ccc(NC(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)cc1 2215974 BKYKEORHUKVGQH-UHFFFAOYSA-N 404.879 4.813 0 50 HJAA CC(=O)Nc1ccc2nc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)sc2c1 2861851 URFRXCZEUNMYSM-SECBINFHSA-N 424.309 4.968 0 50 HJAA COc1c(Cl)cc(Cl)cc1/C=c1/oc2cccc3c(OC)ccc(c1=O)c23 4438663 DDYKNVIFYDRUDZ-GIJQJNRQSA-N 401.245 4.818 0 50 HJAA Oc1ccc(Br)c([C@@H]2Oc3ccccc3[C@H]3CC(c4ccco4)=NN23)c1 5739517 UURPCKVFPOVUCN-XLIONFOSSA-N 411.255 4.990 0 50 HJAA CCOc1cc(C=O)cc(I)c1OCc1ccc(Cl)cc1 9295660 YURFPBWKNQTTRE-UHFFFAOYSA-N 416.642 4.735 0 50 HJAA Cc1ccc2c(C)nc(N3CCC(C(=O)N[C@@H](C)c4ccc(Cl)cc4)CC3)nc2c1 11909987 QEIRYJYGBJUCGV-INIZCTEOSA-N 422.960 4.994 0 50 HJAA CCn1nc(C)c(CN2CCOc3ccc([C@H](O)CCc4ccccc4)cc3C2)c1C 11998026 GKKWJGDZVVFWPS-RUZDIDTESA-N 419.569 4.581 0 50 HJAA C/C(=C\c1ccccc1)CN(C)Cc1nnc(SCCOc2ccccc2)n1C 12244643 OEGMFHLMFSOYJM-KNTRCKAVSA-N 408.571 4.522 0 50 HJAA CCc1cccc(NC(=O)Cn2c(-c3ccc(Cl)cc3)nc(C)c(CC)c2=O)c1 169756954 FQKIPKWZNPQXPE-UHFFFAOYSA-N 409.917 4.636 0 50 HJAA CCc1ccc2oc(C(=O)Nc3ccc(Oc4ccccc4Cl)cc3)c(C)c2c1 238923881 PZDKRPVZEFZKQD-UHFFFAOYSA-N 405.881 7.002 0 50 HJAA C[C@@H]1CN(c2ccc(NC(=O)N3C[C@H]4CCCC[C@]43c3ccccc3)cc2)CCO1 252517409 HSZRIVXKASPRDP-ZJCBTPCYSA-N 405.542 4.845 0 50 HJAA CC(C)Oc1ccc(CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]32)cc1 409414226 IOQPCQANVGGJLB-CWWSAELMSA-N 422.613 4.828 0 50 HJAA biogenic Cc1nc(-c2ccc(C(=O)NC[C@@H]3CC4c5ccccc5C3c3ccccc34)cc2)n[nH]1 462025527 BKIPWPBJBGMRQH-CCYWVKEMSA-N 420.516 4.807 0 50 HJAA CC[C@H](NC(=O)c1ccc(OC)c(Oc2cc(F)cc(CN)c2)c1)c1ccccc1 1857686133 JIDJGUPAKJSCAU-NRFANRHFSA-N 408.473 4.966 0 50 HJAA CCN(Cc1ccc(F)c(F)c1)C(=O)Nc1ccc2c(ccn2CCN(C)C)c1 1875259794 LOCIZETXQSBCEK-UHFFFAOYSA-N 400.473 4.535 0 50 HJAA C[C@@H](NC(=O)c1ccc(O)c(-c2ccccc2)c1)c1nc(COc2ccccc2)no1 2325748043 AWRGCWQMPXUHHP-MRXNPFEDSA-N 415.449 4.512 0 50 HJAA COc1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 870111 ZULRTUYHJROXKS-XMMPIXPASA-N 418.518 4.722 0 50 HJAA O=C(COc1ccc(Cl)cc1Cl)Nc1cccc(NC(=O)c2ccco2)c1 1212242 WORQMYJWQKQZNW-UHFFFAOYSA-N 405.237 4.856 0 50 HJAA Cc1cc(C)cc(OCC(=O)Nc2ccc(I)cc2Cl)c1 1218178 RPNCUGNSJWZBHS-UHFFFAOYSA-N 415.658 4.579 0 50 HJAA COCCCNC(=O)c1cc(-c2ccc(C)cc2)nc2ccc(Br)cc12 2088868 VVCVGMVGLWFHPU-UHFFFAOYSA-N 413.315 4.739 0 50 HJAA O=C(CSC1=NC(=O)/C(=C\c2ccccc2)N1c1ccccc1)Nc1ccccc1 2392016 XBTDEBDDZIIZKA-LTGZKZEYSA-N 413.502 4.802 0 50 HJAA COc1ccc(OCc2ccc(-c3nc4c5c(C)c(C)sc5ncn4n3)o2)cc1 2790946 MEEGMUXLGQZJGY-UHFFFAOYSA-N 406.467 4.803 0 50 HJAA Cc1ccc2c(C(=O)N3CCN(c4ccccc4)CC3)cc(-c3cccnc3)nc2c1C 2867633 JCTUXAQXOAUKHI-UHFFFAOYSA-N 422.532 4.876 0 50 HJAA COc1ccccc1NC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(C)c(C)c1 4649020 IQOQJPWVEWFNIR-ZHZULCJRSA-N 406.507 4.783 0 50 HJAA COc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)c2ccccc2C)CC3)cc1Cl 11881429 VCGFLWJRQKGJGJ-SFHVURJKSA-N 412.917 4.538 0 50 HJAA CN(Cc1ccccc1Cl)C(=O)c1coc(COc2cccc3cnccc23)n1 12575610 VPGCPDPFIPLBLV-UHFFFAOYSA-N 407.857 4.727 0 50 HJAA CCOC(=O)[C@](NC(=O)Nc1ccccc1Cl)(c1ccc(F)cc1)C(F)(F)F 16393963 DYQGAITWLVJFLG-QGZVFWFLSA-N 418.774 4.622 0 50 HJAA CCc1ccc([C@H](CNC(=O)c2cc(-c3ccc(C)cc3)on2)N2CCCC2)cc1 32622137 HJDIXKRYYQZYQS-QHCPKHFHSA-N 403.526 4.779 0 50 HJAA Cc1cc(-c2nn(-c3ccccc3F)cc2CN(C)CCn2ccnc2)c(C)s1 55119279 MBTUPRSQBYGAQK-UHFFFAOYSA-N 409.534 4.685 0 50 HJAA Cc1ccccc1N1O[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]1c1cccs1 238924100 QZCDVQBDBIBHHP-AQNXPRMDSA-N 424.909 4.761 0 50 HJAA C[C@H]1CCC[C@@H](C)N1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 245225985 COSYEDSFRVNBRT-KPEUIFRASA-N 406.452 4.947 0 50 HJAA COCc1cc(CN[C@@H]2CCC[C@H]2[C@H]2CCCN2C(=O)OC(C)(C)C)ccc1F 252477861 WOFYHOGQPXSWAM-HMXCVIKNSA-N 406.542 4.630 0 50 HJAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC(=O)[C@@]12C 253609836 VCWDOHJFKGOMRJ-IXFJGTTASA-N 402.575 4.983 0 50 HJAA C[C@H](CO)CSCC(=O)Nc1ccc(Oc2ccc(Br)cc2)cc1 470851100 DWJWJEAWPMAXDD-CYBMUJFWSA-N 410.333 4.542 0 50 HJAA Cc1ccc(I)cc1NCc1cnc([C@H]2CCCO2)s1 479435169 FTIMTKFZHXLPAL-CQSZACIVSA-N 400.285 4.520 0 50 HJAA COc1cccc([C@H](O)CN(Cc2ccccc2)C(=O)NCc2cccc(Cl)c2)c1 766829905 PUIUMWKBIBVNQF-HSZRJFAPSA-N 424.928 4.794 0 50 HJAA CCN(Cc1ccc(Cl)cc1)C(=O)[C@@H](C)SCc1nc(O)c2ccccc2n1 1352844285 KPXDAWDRVKDDPZ-CQSZACIVSA-N 415.946 4.659 0 50 HJAA O=C(NC1CC(c2ccc(OC(F)(F)F)cc2)C1)[C@@H]1CCCc2c(O)cccc21 1875262141 PAMSZFFQJZEMKI-JFIBYHEFSA-N 405.416 4.773 0 50 HJAA Cc1ccccc1[C@@H](CC(C)C)NC(=O)NC[C@H](CO)Cc1ccccc1Cl 2325841887 ITCYNWWLGXTWRF-XMSQKQJNSA-N 402.966 4.886 0 50 HJAA O=C(c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3)N1CCCCCC1 720972 FMWKZRILQGMQKZ-UHFFFAOYSA-N 414.431 4.530 0 50 HJAA COc1ccc(C(C)C)cc1S(=O)(=O)NCCc1c(C)[nH]c2c(Cl)cccc12 1120538 OORWIOZCMSZJIE-UHFFFAOYSA-N 420.962 4.783 0 50 HJAA COc1cc(C(=O)Nc2ncc(Cc3ccccc3Cl)s2)cc(OC)c1OC 1214014 JCWQWSYKBXWERF-UHFFFAOYSA-N 418.902 4.665 0 50 HJAA O=S(=O)(c1ccc(Br)cc1)N(Cc1ccccc1)Cc1ccccc1 1227380 FNHBOLAZAGOTOQ-UHFFFAOYSA-N 416.340 4.840 0 50 HJAA CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)CC1 4810031 NIVJTDXKYXWXLG-UHFFFAOYSA-N 413.521 4.665 0 50 HJAA CC1=C(C(=O)OCc2ccc(C)cc2)[C@H](c2ccc(Cl)cc2Cl)CC(=O)N1 4913368 BZQWNRJDTHHMQR-KRWDZBQOSA-N 404.293 4.923 0 50 HJAA Cc1csc([C@H](C)N(C)C(=O)CCc2nnc(CCCCc3ccccc3)o2)n1 12027224 FVOUFMUJKFZTMO-KRWDZBQOSA-N 412.559 4.552 0 50 HJAA CC[C@H]1CN(CCC(=O)N2CCC[C@@H]2c2nccs2)Cc2ccc(Cl)cc2O1 12156542 LDPZLSXXAAZIHS-ZWKOTPCHSA-N 419.978 4.523 0 50 HJAA COc1ccccc1C(=O)[C@@H]1CCCN(C(=O)Nc2ccc(C(F)(F)F)cc2)C1 12759030 ZOBDJKDATPVRBW-CQSZACIVSA-N 406.404 4.841 0 50 HJAA OCCOc1cccc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccc2F)c1 20913893 AONCQBZVGLQESZ-SANMLTNESA-N 416.496 4.826 0 50 HJAA CN(Cc1ccno1)Cc1cc2cc3c(cc2nc1-c1ccc(Cl)cc1)OCO3 72458926 PQBYTUXQGADOTA-UHFFFAOYSA-N 407.857 4.904 0 50 HJAA COc1ccc(-c2nnc(N3CCC[C@@H]3C3CCCCC3)n2C[C@@H]2CCOC2)cc1 1325994512 AGVKPACNGDCOMY-PGRDOPGGSA-N 410.562 4.539 0 50 HJAA Cc1cc(Oc2cccc(-c3noc([C@@H]4CCCO4)n3)c2)nc(-c2cccnc2)n1 1875255225 DDZHFKBUUHNTIM-SFHVURJKSA-N 401.426 4.541 0 50 HJAA C[C@@H](NC(=O)c1cncc(-c2ccc(Cl)cc2)c1)[C@H](O)c1c(F)cccc1F 2325742655 KTGTXMDTDIXAFZ-ODXCJYRJSA-N 402.828 4.532 0 50 HJAA CCC(CC)n1ncc(NC(=O)N2CCOC[C@H]2Cc2c[nH]c3ccccc23)c1C 2325748975 NENQNBUKBDTYAL-LJQANCHMSA-N 409.534 4.509 0 50 HJAA CCCSc1nnc2c(n1)O[C@@H](c1cccc(F)c1)N(C(C)=O)c1ccccc1-2 2823510 VTJNTBVKWVOSGF-FQEVSTJZSA-N 410.474 4.624 0 50 HJAA COc1ccc(NC(=O)c2cccc(NC(=O)c3ccc(Br)o3)c2)cc1 2897817 RUXXRRMQQNWXGD-UHFFFAOYSA-N 415.243 4.555 0 50 HJAA Cc1[nH]c2ccccc2c1C(=O)CN1CCS[C@H]1C(=O)c1c(C)[nH]c2ccccc12 3109452 KRVYUIMHXGREAN-DEOSSOPVSA-N 417.534 4.707 0 50 HJAA CCCCOc1c(Cl)cc([C@@H]2NC(=S)NC(C)=C2C(=O)OCC)cc1Cl 5027766 DKNADOCHCBUTQA-HNNXBMFYSA-N 417.358 4.528 0 50 HJAA CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@@H](CNC(=O)c2cccs2)C3)c1 11814084 MBQVBUSPEXPNKO-QGZVFWFLSA-N 409.482 4.799 0 50 HJAA CC(C)c1ccc(N[C@@H]2CCCN(C(=O)c3cccc(N4CCCC4=O)c3)C2)cc1 11938090 QYVIKLXRMHBMNM-JOCHJYFZSA-N 405.542 4.654 0 50 HJAA COCc1ccc(C(=O)N2CC[C@]3(CCCN(Cc4ccc(C(C)C)cc4)C3)C2)o1 12226746 PSONINOZKIRIDP-VWLOTQADSA-N 410.558 4.678 0 50 HJAA Cc1nc2sc3c(c2c(=N)n1N)C[C@H](c1ccccc1)S[C@@H]3c1ccccc1 13598800 MCDQFFDUGYETJT-IEBWSBKVSA-N 404.564 4.719 0 50 HJAA Cc1cc(N2CCN(Cc3ccccc3)CC2)n2ncc(-c3ccccc3Cl)c2n1 54284518 IFIMOSZOYWXNAI-UHFFFAOYSA-N 417.944 4.680 0 50 HJAA COc1ccc([C@@H]2Cn3nc(-c4nc(-c5ccc(SC)cc5)no4)cc3CO2)cc1 263617882 QERVNRCLHCZCAS-FQEVSTJZSA-N 420.494 4.602 0 50 HJAA CC[C@@H]1Oc2cc([C@H](C)NC(=O)[C@@H](C)c3ccc4ccccc4c3)ccc2NC1=O 439746949 QZHVGPIJPZWAQD-WCJKSRRJSA-N 402.494 4.930 0 50 HJAA O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccc2c(c1)CCCC(=O)N2 484000334 CHQAHLPLKCDXHD-UHFFFAOYSA-N 424.888 4.626 0 50 HJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C)[C@@H](c3cccc4cccnc34)C2=C1O 888090813 WDIYOKQZCKPEAU-OAQYLSRUSA-N 408.461 4.576 0 50 HJAA Cc1cc(C(=O)N([C@@H](C)c2ccccc2)[C@@H]2CCOC(C)(C)C2)c2c(C)nn(C)c2n1 888105601 YUAQWEPOJUZPQW-AZUAARDMSA-N 420.557 4.746 0 50 HJAA CO[C@@H](C)c1nnc(NC(=O)c2csc(-c3ccc(C(F)(F)F)cc3)n2)s1 1506403610 SWSJFBVMRXEKPM-QMMMGPOBSA-N 414.434 4.640 0 50 HJAA CCc1ccc([C@H](O)CN(Cc2ccccc2)Cc2ccc([S@@](C)=O)cc2)cc1 1875262818 ZAFGTSIOSOTFEG-VAVYLYDRSA-N 407.579 4.722 0 50 HJAA COc1ccc(-c2cc(C(=O)OCC3C[C@@H]4[C@@H](C3)C4(F)F)nn2-c2ccccc2)cc1 1875343372 ZERGLHLQIAVRGF-WOJBJXKFSA-N 424.447 4.996 0 50 HJAA Cc1nn(Cc2ccc(C(=O)NC3CCCCCCC3)o2)c(C)c1Br 695891 KLWFIEPUXIGLQJ-UHFFFAOYSA-N 408.340 4.746 0 50 HJAA COc1ccc(CC(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCCC3)cc1 2082069 SWCPJAKGVWJHTB-UHFFFAOYSA-N 401.528 4.772 0 50 HJAA C[C@H]1CCCCN1c1ccc(NC(=O)c2cccc(I)c2)cc1 4820782 BWVJSOKWLINUOO-AWEZNQCLSA-N 420.294 4.922 0 50 HJAA O=C(CCc1ccccc1)n1nc(NCc2cccs2)nc1NCc1cccs1 9907557 PFUMRRRTTZFNNV-UHFFFAOYSA-N 423.567 4.898 0 50 HJAA O=C(c1cccnc1)N(Cc1cccc(OCc2ccsc2)c1)C[C@@H]1CCCO1 11881168 KHWRVWYOYIOUNS-QFIPXVFZSA-N 408.523 4.544 0 50 HJAA CCn1ccnc1CN(C)Cc1cn(-c2ccccc2)nc1-c1ccc(OC)cc1F 11935116 QWVDJMDVHANWSM-UHFFFAOYSA-N 419.504 4.535 0 50 HJAA Cc1ccc(C(=O)N2CCC[C@@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)cn1 12089797 MYNXRJFXOIGFTE-OAQYLSRUSA-N 417.484 4.687 0 50 HJAA CC(=O)c1cccc(CN2CCC[C@H](C(=O)Nc3ccc(-c4ccco4)cc3)C2)c1 12298158 SXXQKDCXEMIHHA-QFIPXVFZSA-N 402.494 5.000 0 50 HJAA COc1cc(C(=O)N2CCC[C@H](Nc3ccc(C(C)C)cc3)C2)cc(OC)c1OC 12308376 HCGDXIZYPSNTML-FQEVSTJZSA-N 412.530 4.553 0 50 HJAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(F)cc2)C(=O)N1c1ccccc1Cl 136091747 OFKPVWCNHNMZRD-PCCBWWKXSA-N 422.843 4.530 0 50 HJAA Cc1ccc(-n2c(SCc3cc(O)nc4[nH]c(=N)ccc34)nc3ccccc32)cc1 1875258048 HXDDNZAYJSPRAL-UHFFFAOYSA-N 413.506 4.688 0 50 HJAA O=C(NS(=O)(=O)c1cccc2ccccc12)c1ccc(-c2ccc(F)cc2)cc1F 1875344950 POJBYNNVFFSJLI-UHFFFAOYSA-N 423.440 4.904 0 50 HJAA Cc1ccccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 658186 BFEVCCARUNEUSU-UHFFFAOYSA-N 420.962 4.611 0 50 HJAA COc1ccc(-c2cc3ccc(OCC(=O)OCc4ccccc4)cc3oc2=O)cc1 1079870 QBTOTFRDBVSPQH-UHFFFAOYSA-N 416.429 4.591 0 50 HJAA CCOc1ccc(N2C(=O)/C(=C/c3ccc(Cl)cc3Cl)N(C)C2=S)cc1 1138984 JUVRTLUAIPKTIU-YVLHZVERSA-N 407.322 4.997 0 50 HJAA COc1cc(/C=C2\N=C(c3ccccc3F)OC2=O)ccc1OCc1ccccc1F 1192264 KEMLPBHJSKGRGB-NDENLUEZSA-N 421.399 4.897 0 50 HJAA CCOC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1 2758376 KKTFFPJFLJNMLG-VAWYXSNFSA-N 415.511 4.777 0 50 HJAA Cc1ccc(-c2cc(C(=O)N(C)[C@@H](C)c3cccs3)cc(-n3cnnn3)c2)cc1 12279107 UVWHGTUESWIDCN-INIZCTEOSA-N 403.511 4.532 0 50 HJAA Cc1ccccc1CN1CCC(CN(Cc2cnn(C(C)C)c2)C[C@@H]2CCCO2)CC1 12454559 URPPSBZMRYOYAQ-SANMLTNESA-N 424.633 4.666 0 50 HJAA O=C(CCc1c[nH]c2ccccc12)N[C@H]1CCCc2c1cnn2-c1ccccc1F 12587858 VQVHMZJVIPITKW-NRFANRHFSA-N 402.473 4.619 0 50 HJAA COc1cccc(-c2cc3c(c(OC)c2)OCCN([C@@H](C)Cc2ccc(F)cc2)C3)n1 20109919 LSIYLGNUMRNZAC-KRWDZBQOSA-N 422.500 4.731 0 50 HJAA Cc1ccc(-c2cc(C(=O)N[C@@H](c3nc(-c4ccccc4)no3)C(C)C)no2)cc1 238937403 VCIWFXJVGFWMMP-HXUWFJFHSA-N 402.454 4.827 0 50 HJAA O=C(O)c1cc2cc(NC(=O)[C@H]3C[C@@H]3c3ccccc3OC(F)(F)F)ccc2o1 440004910 QSYVXSWSENQTDY-KGLIPLIRSA-N 405.328 4.772 0 50 HJAA O=C(Nc1cccc(Oc2ccnc3ccccc23)c1)c1cc(CN2CCCC2)on1 462076264 VAPQKKFWYVNVLL-UHFFFAOYSA-N 414.465 4.863 0 50 HJAA CC(C)c1noc2nc(C3CC3)cc(C(=O)N(C[C@@H](C)c3ccccc3)[C@@H](C)CO)c12 489495677 LTGRTVMMKIYPTQ-SJORKVTESA-N 421.541 4.850 0 50 HJAA CC(=O)Nc1ccc(NC(=O)c2cnn(-c3ccc(C(F)(F)F)cc3)c2C)cc1C 1264364169 TWEFQHZLSBUILL-UHFFFAOYSA-N 416.403 4.719 0 50 HJAA Cc1ccc(-c2ccc(C(=O)O)c(N3CCC(c4nc(C(C)C)no4)CC3)n2)s1 1529095265 QVUWQXIVEAXEHM-UHFFFAOYSA-N 412.515 4.707 0 50 HJAA CC(C)(C)c1nc(O)c2c(n1)[C@]1(CCCN(Cc3ccnc4ccccc34)C1)CC2 1857691759 CFVDSASGCOOPOW-RUZDIDTESA-N 402.542 4.508 0 50 HJAA C[C@@H](CCc1ccc(O)cc1)NC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1 2325710382 FAJKYLARMHFKID-VEMDQMBVSA-N 406.457 4.869 0 50 HJAA CC[C@H](C)n1ncc(N2C(=O)[C@@H](c3cc(Cl)cc(Cl)c3)N(CC)C2=O)c1C 2325722917 SMPMWUSWDVGXKX-APPDUMDISA-N 409.317 4.999 0 50 HJAA Cc1cccc(N2CCN(C(=O)c3c(-c4ccccc4Cl)noc3C)CC2)c1C 1200484 AFHLPWVIOKTPIG-UHFFFAOYSA-N 409.917 4.883 0 50 HJAA CCn1ccc(C(=O)Nc2sccc2C(=O)Nc2cc(Cl)cc(Cl)c2)n1 6490349 GFFVGBVCYCUVBF-UHFFFAOYSA-N 409.298 4.776 0 50 HJAA Cc1c([C@@H](C)NCc2cccn2-c2ncccn2)cnn1-c1cccc2ccccc12 12574351 BRXCHWDIGCCVAK-GOSISDBHSA-N 408.509 4.765 0 50 HJAA Cc1cccc(-n2cc(CNCCc3nc(C)cc(C)n3)c(-c3cccc(F)c3)n2)c1 13636784 JIFCJKGRLNKKNO-UHFFFAOYSA-N 415.516 4.726 0 50 HJAA Cc1cc(C)c(CN2CCC(n3nccc3NC(=O)c3ccccc3)CC2)cc1C 14956417 SAFNVVJFZWPSLX-UHFFFAOYSA-N 402.542 4.898 0 50 HJAA Cc1noc(C)c1C(=O)N1CCC[C@@H](C(=O)Nc2cccc(-c3ccc(F)cc3)c2)C1 15066410 FRKSQBNRFDUTNV-LJQANCHMSA-N 421.472 4.588 0 50 HJAA CC[C@@H]1c2cccn2CCN1C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1 20598612 OUQCJJSOGFMGRE-GOSISDBHSA-N 419.403 4.681 0 50 HJAA O=C(CCc1nnc(CCCc2ccccc2)o1)N1CCC[C@H](c2ccccc2)C1 39536952 KKPOJOSLNRZQPY-QFIPXVFZSA-N 403.526 4.584 0 50 HJAA C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(Cc4ccco4)C[C@H]4CCCO4)[C@H]3C=C12 252695361 YSZZLAPSDPZFFH-SGKVWYKLSA-N 413.558 4.575 0 50 HJAA biogenic Cc1nn(C)c(C)c1/C=C1/C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@H]1O 253534515 IFDSJTUAVYQLDO-OZVVJSJISA-N 412.618 4.795 0 50 HJAA COC(=O)[C@@]1(COc2ccccc2)[C@@H]2[C@@H]3CC[C@H]4[C@@H]3[C@H]3[C@H]5[C@@H]4[C@@H]4CC[C@@H]6[C@@H]4[C@H]5[C@H]([C@@H]32)[C@@H]61 257358620 VJYWVOALKMJEJP-JGBQQBJYSA-N 416.561 4.521 0 50 HJAA COc1cccc(-c2cnc([C@@H]3CCCN3C(=O)/C=C/c3ccc4[nH]ccc4c3)[nH]2)c1 1875254884 UYKXMGAKGZNNQD-LBQODKDLSA-N 412.493 4.944 0 50 HJAA COC(=O)[C@H](OC(=O)c1ccc2nc(C3CC3)[nH]c2c1)c1ccc(Cl)cc1Cl 2325823970 KBYSFNVLQDCNJW-QGZVFWFLSA-N 419.264 4.818 0 50 HJAA O=C(O)[C@@H]1CC[C@@H](C2CCCCC2)CN1C(=O)c1cccc(Oc2ccncc2)c1 2325851930 NDDIIMBOIUEABL-KNQAVFIVSA-N 408.498 4.760 0 50 HJAA CC1=C(C(=O)Nc2cccc(C)c2)[C@@H](c2ccc(Cl)cc2Cl)NC(=S)N1 828860 PHUQCHJAFRZHGE-QGZVFWFLSA-N 406.338 4.733 0 50 HJAA CCOC(=O)c1c(NC(=O)COc2cc(Cl)ccc2Cl)sc2c1CCC2 839110 UBRUNWBEOLVOBM-UHFFFAOYSA-N 414.310 4.738 0 50 HJAA CC[C@@H]1CCc2c(sc(NC(=O)[C@@H](CC)Oc3ccccc3)c2C(=O)OC)C1 996944 CJQQMHNLURMGHL-RHSMWYFYSA-N 401.528 4.846 0 50 HJAA Cc1ccc(CSCC(=O)Nc2ccc(I)cc2C)cc1 1144751 VGUIFKVMMVHBLC-UHFFFAOYSA-N 411.308 4.780 0 50 HJAA CCC(=O)Oc1cccc(C(=O)Nc2ccc(-c3nnc(-c4ccco4)o3)cc2)c1 1163334 WVLWGGWALYHEGG-UHFFFAOYSA-N 403.394 4.564 0 50 HJAA Cc1cc(OCn2ccc(C(=O)Nc3c(F)c(F)cc(F)c3F)n2)ccc1Cl 2796367 CKQQDDQWFBLTCP-UHFFFAOYSA-N 413.758 4.690 0 50 HJAA COC(=O)Cc1ccc(NC(=S)Nc2ccc(Nc3ccc(OC)cc3)cc2)cc1 4702293 YKAIXXPEYXZONA-UHFFFAOYSA-N 421.522 4.963 0 50 HJAA CC1(C)Cc2c(cnn2-c2ccccc2)[C@@H](NC2CCN(Cc3ccco3)CC2)C1 12056795 BZMJUXOHZMEAQF-QHCPKHFHSA-N 404.558 4.733 0 50 HJAA Cc1ccc([C@H](C)CCN2CCC(n3nccc3NC(=O)Cc3ccccc3)CC2)o1 12386487 RLHJJUJSCCUUDZ-LJQANCHMSA-N 420.557 4.796 0 50 HJAA O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(Cc2ccccc2)CC1 12431078 WFYWIIHFVYCAKA-UHFFFAOYSA-N 402.542 4.682 0 50 HJAA O=C(Nc1ccnn1C1CCN(C2CCCCCCC2)CC1)c1ccc2c(c1)OCO2 12480674 GMRDPNKTVJBRPY-UHFFFAOYSA-N 424.545 4.614 0 50 HJAA NC(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1Cl 15724165 YASLZKIOJJFBQP-UHFFFAOYSA-N 410.701 4.729 0 50 HJAA COc1ccc(-c2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)o2)cc1 17195350 QJIDMFWSDDESGV-UHFFFAOYSA-N 424.507 4.600 0 50 HJAA COc1ccccc1C1(O)[C@H](C)[C@H](c2ccccc2)N(C)[C@@H](c2ccccc2)[C@H]1C 239339139 LTBHDKLBZYZJDK-DOOQXGAZSA-N 401.550 5.583 0 50 HJAA O=C1NC[C@H](C(=O)N(c2ccc(Cl)c(Cl)c2)C2CCCC2)c2ccccc21 1438406444 YMTWFIFEWBEITR-KRWDZBQOSA-N 403.309 4.796 0 50 HJAA CCOC(=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]3C[C@H](O)[C@]12C 1772491722 ZFVNCIMEWULGEX-DFHNZEKSSA-N 420.634 4.956 0 50 HJAA Fc1cccc(Cl)c1Cn1nnnc1N1CCC[C@H](CCCc2ccccc2)C1 2325841310 NWHVOQBJDHYUHX-SFHVURJKSA-N 413.928 4.753 0 50 HJAA C[C@H](Nc1noc(-c2ccc(Cl)cc2)c1C(=O)O)c1nncn1C1CCCC1 2356134609 ULHUAHJUEVDJPE-NSHDSACASA-N 401.854 4.573 0 50 HJAA CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)Nc3c(F)cccc3F)CC2)cc1 663904 FBILEHJOSSWOAM-UHFFFAOYSA-N 400.469 4.753 0 50 HJAA CCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)cc1Cl 1171199 KPXABTJTNAEAAU-UHFFFAOYSA-N 402.825 4.884 0 50 HJAA Cc1nn2c(COc3ccc(NC(=O)Nc4ccccc4)cc3)nnc2c2ccccc12 2242332 ZISKEZHDSXDDOP-UHFFFAOYSA-N 424.464 4.809 0 50 HJAA CCOc1ccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)cc1 2769144 QVCLBUMGCYSIMF-UHFFFAOYSA-N 408.408 4.985 0 50 HJAA O=C(c1cnn2c(C(F)F)cc(-c3ccc(F)cc3)nc12)N1CCc2ccccc2C1 2781597 BWELTZXRLUHMPS-UHFFFAOYSA-N 422.410 4.672 0 50 HJAA Cc1cc(NC(=O)COc2ccc(F)cc2)n(Cc2ccc(Cl)cc2Cl)n1 4770027 SYCPVTNTUVHTJB-UHFFFAOYSA-N 408.260 4.703 0 50 HJAA CC[C@@H](Oc1cccc(Cl)c1)c1nnc(S)n1-c1ccc2c(c1)OCCO2 6394406 KLVCDACCIOMLNK-OAHLLOKOSA-N 403.891 4.511 0 50 HJAA CCOc1ccc(-n2c(S)nnc2-c2cccc(OC(F)(F)C(F)F)c2)cc1 6418631 AXFCUIRUOWGJTB-UHFFFAOYSA-N 413.396 4.858 0 50 HJAA CCOC(=O)Cc1csc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)n1 9043192 PVEFUCCECFPXJW-UHFFFAOYSA-N 417.490 4.716 0 50 HJAA CCc1cc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccc(OC)cc2F)no1 11813082 RBSDWGCZNUOETF-QHCPKHFHSA-N 419.456 4.654 0 50 HJAA O=C(NCc1nc(NCCCc2ccccc2)c2ccccc2n1)[C@H]1CC12CCCC2 12099935 VCLPQBSIIXDELJ-OAQYLSRUSA-N 414.553 4.871 0 50 HJAA CN(Cc1nc(-c2ccccc2)cs1)[C@@H]1CCC(=O)N(Cc2ccccc2)CC1 12331138 HLURBZZATSAMCU-OAQYLSRUSA-N 405.567 4.823 0 50 HJAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(=O)[C@H]2CC=CCC2)CC1 12429664 GNAYZABSEDKGIR-KRWDZBQOSA-N 423.475 4.776 0 50 HJAA COc1ccc2cc(-c3n[nH]cc3CN(Cc3c(C)nn(C)c3C)C3CC3)ccc2c1 15066231 OCBVUGBHGCCPAQ-UHFFFAOYSA-N 415.541 4.753 0 50 HJAA COc1cccc(NC(=O)N2CCC[C@H](C(=O)c3ccc(C(F)(F)F)cc3)C2)c1 15067193 CNOPZRTUZSRFOE-HNNXBMFYSA-N 406.404 4.841 0 50 HJAA C[C@H](c1nccs1)N(C)[C@H]1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)CC1 20999314 PVRARRXTDKNDLO-PBHICJAKSA-N 411.493 4.736 0 50 HJAA CCN1C(=O)/C(=C/c2nc3ccccc3c(=O)n2-c2ccccc2C)c2ccccc21 32618007 PNNWYAGWWPVBRR-CAPFRKAQSA-N 407.473 4.601 0 50 HJAA Cc1nn2c(ncc3c(=O)n(CCc4c[nH]c5ccccc45)ccc32)c1-c1ccccc1 40396291 XJKZXEDIBDLUAD-UHFFFAOYSA-N 419.488 4.744 0 50 HJAA Cc1oc(-c2ccc(F)cc2F)nc1CN1CCN(c2ccccc2Cl)CC1 55053201 QNWMCLOWVPKACV-UHFFFAOYSA-N 403.860 4.904 0 50 HJAA O=C(Nc1ccc(-c2nnc3n2CCCC3)cc1)Nc1ccccc1Br 169771917 KKANAABHVMUFKC-UHFFFAOYSA-N 412.291 4.688 0 50 HJAA O=C1CCc2cc(C(=O)CSc3nc(-c4ccco4)nc4ccccc34)ccc2N1 247750829 VPFGGUMDPHNMHY-UHFFFAOYSA-N 415.474 4.750 0 50 HJAA CC(C)(C)OC(=O)NC(C)(C)c1noc(-c2cc(-c3ccc(Cl)cc3)on2)n1 789783717 GPALLSOQAKIYSK-UHFFFAOYSA-N 404.854 4.805 0 50 HJAA Cc1ccn(C)c(=O)c1NC(=O)N[C@H]1CCCC[C@H]1c1ccc(C(F)(F)F)cc1 1875261258 SBOUSFBDMCCQDN-IRXDYDNUSA-N 407.436 4.560 0 50 HJAA C[C@@H](NC(=O)[C@@H]1C[C@H]1c1ccc(Br)cc1)c1ccccc1-n1cccn1 2325819917 UYWAAMGVFROLGI-MDASCCDHSA-N 410.315 4.616 0 50 HJAA COc1ccc(-c2cc3ccc(OC(=O)c4cccs4)cc3oc2=O)cc1OC 1237919 STLAPPHUJWEDQH-UHFFFAOYSA-N 408.431 4.758 0 50 HJAA biogenic CC[C@@H](C)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1 1301502 HNMDQHXVUXLAQG-ZBFHGGJFSA-N 415.331 4.954 0 50 HJAA CC(C)(C)c1ccc(/C=C/C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1 2749142 AAOKWZDCTZHZNM-KPKJPENVSA-N 414.552 4.649 0 50 HJAA Cc1ccc(NC(=O)c2ccn(COc3ccc(Cl)cc3Br)n2)cc1 2796512 OVWINCQLHGDCHC-UHFFFAOYSA-N 420.694 4.896 0 50 HJAA CCc1ccc(-c2cc(C(=O)NCc3cnn(C)c3)c3cc(Cl)ccc3n2)s1 6710288 LIRCTLKXLDUGLZ-UHFFFAOYSA-N 410.930 4.843 0 50 HJAA CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C(=O)c1cc(F)cc(F)c1 11719985 OOQHMTYUZHXEBI-UHFFFAOYSA-N 406.904 4.645 0 50 HJAA C/C=C(\C)CN1CCC2(CC1)c1ccccc1[C@@H](NC(=O)c1cccc(F)c1)[C@@H]2OC 12038315 PPECFEBJECAIDO-AMMRNTOFSA-N 422.544 4.625 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCCC[C@@H]2CCCO)c(F)c1 12597170 BMPMYCDPVPJVGR-HXUWFJFHSA-N 423.532 4.814 0 50 HJAA CC1=C(CCN2CCC3(CC2)C(=O)N(C)C(=O)N3Cc2ccccc2)C(C)(C)CCC1 14744295 TVUTZTXCLBZWIU-UHFFFAOYSA-N 423.601 4.832 0 50 HJAA CCOC(=O)[C@@H]1CCCN(c2nc3cc(Cl)ccc3cc2CNC2CCCC2)C1 14967222 OBLHBPKRKJBZSD-QGZVFWFLSA-N 415.965 4.700 0 50 HJAA CC1=C(CCN2CCC(N3CCC(C(=O)NC(C)C)CC3)CC2)C(C)(C)CCC1 15065323 DUWDRXYCIYEMBQ-UHFFFAOYSA-N 403.655 4.604 0 50 HJAA O=C(CC[C@H]1CCCN(c2ccc(C(F)(F)F)cn2)C1)NCc1ccccc1F 20538581 SLFMILOSCVRBIW-OAHLLOKOSA-N 409.427 4.553 0 50 HJAA O=C(NCc1ccncc1)[C@H]1c2ccccc2C(=O)N(C2CCCC2)C12CCCCC2 20736988 RHJOUYMNSBQYTA-HSZRJFAPSA-N 417.553 4.583 0 50 HJAA CCOc1ccccc1N1CCN(Cc2nc(-c3cccc(F)c3F)oc2C)CC1 55153704 NDZGWJRVDWZHPQ-UHFFFAOYSA-N 413.468 4.649 0 50 HJAA COc1ccc(CNC(=O)[C@H]2CCCC[C@H]2c2nc3ccccc3s2)cc1C(=O)O 225482502 DVYJDRKRDFVGBI-JKSUJKDBSA-N 424.522 4.593 0 50 HJAA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1c1ccc(Sc2ccc(Cl)cc2)cc1)[C@@H]1C[C@@H]31 239135303 LAKVKYNDFCWXOZ-HXIANDDZSA-N 407.922 5.049 0 50 HJAA COCCn1cc(C(=O)N[C@H]2CCCc3c2[nH]c2ccc(OC)cc32)c2ccccc21 252502392 UPOSZTARBZZZNH-QFIPXVFZSA-N 417.509 4.585 0 50 HJAA COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1cccc(Cl)c1C 263618300 SCYWIWOKWVMRRX-UHFFFAOYSA-N 413.879 4.590 0 50 HJAA O=C(c1ccncc1)N(Cc1cccc(OCCc2ccsc2)c1)C[C@@H]1CCCO1 299785402 ZKEWLQGAYZTWSI-QHCPKHFHSA-N 422.550 4.586 0 50 HJAA O=C(N[C@@H]1C[C@H]1c1cccc(F)c1)N1CCCC[C@H]1c1nc(-c2ccccc2)no1 434443577 ALUSHQFAIFJALQ-ZCNNSNEGSA-N 406.461 4.668 0 50 HJAA O=C(NCCc1ccccc1)c1ccc(NC(=O)N2CC[C@H](c3ccccc3)C2)cc1 476796482 WDKNTCWFQTWPFG-QHCPKHFHSA-N 413.521 4.681 0 50 HJAA Cc1oc(-c2ccccc2)nc1C(=O)N[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)C1 1458347482 ORYLGKZXOUCACX-OAHLLOKOSA-N 416.308 4.966 0 50 HJAA FC(F)(F)c1cccc(-n2ncc(-c3nnc([C@H]4CCCO4)o3)c2C(F)(F)F)c1 1776003117 VPQMXBOEOKCBTB-GFCCVEGCSA-N 418.297 4.811 0 50 HJAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC4CC3(C)C4)c12 1857532497 HSWJCCBDYYODGY-UHFFFAOYSA-N 401.388 4.842 0 50 HJAA CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1c(C)nn(-c2cccc(C)c2)c1O 1191759 ZNHVJDBHNDFIIT-UNOMPAQXSA-N 406.873 4.654 0 50 HJAA CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc4ccccc4n3)s2)cc1 2430471 UJVUSJHDBKXPOK-UHFFFAOYSA-N 420.519 4.687 0 50 HJAA Cc1ccc(N([C@H](C)C(=O)Nc2ccccc2-c2ccccc2)S(C)(=O)=O)cc1C 2876084 CRTGMMJPADRYCL-LJQANCHMSA-N 422.550 4.764 0 50 HJAA Cc1cccc(C(=O)N2CCC[C@@H](CCC(=O)Nc3ccc(C(F)(F)F)cc3)C2)n1 12210317 XQBUWNJJEJQXSY-INIZCTEOSA-N 419.447 4.680 0 50 HJAA CCN1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)N(CC)C1=S 32654841 IHYZZKNXMQNDLJ-PTNGSMBKSA-N 405.317 4.519 0 50 HJAA CC(C)=C[C@H]1[C@H](C(=O)N2CCCN(C(=O)Nc3cccc(Cl)c3)CC2)C1(C)C 170604454 MCBJBFHNCUKGSL-RBUKOAKNSA-N 403.954 4.645 0 50 HJAA C[C@@H](CO)NC(=O)c1ccc(NCc2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 170616143 KOHCDVWRLPEIIK-ZDUSSCGKSA-N 419.308 4.976 0 50 HJAA CC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccccc1Br 225781505 NVBPWQSDGUHULI-KRWDZBQOSA-N 422.120 4.909 0 50 HJAA O=C(Nc1cccc(C(=O)N[C@H]2CCCc3sccc32)c1)c1ccc2nc[nH]c2c1 468738401 VTSMBHBABYAANF-SFHVURJKSA-N 416.506 4.684 0 50 HJAA COc1ccc(-c2cccc(C(=O)N3CCC[C@@H](OCc4ccccn4)C3)c2)cc1 952989730 UVNOFDHBWPTJNA-XMMPIXPASA-N 402.494 4.579 0 50 HJAA O=S(=O)(NCc1ccc(Oc2ccccc2)cc1)c1ccc(Br)cc1 1309136546 NBENGKVLRSWKRA-UHFFFAOYSA-N 418.312 4.720 0 50 HJAA O=C(N[C@@H](c1ccccc1)c1nc2ccccc2o1)[C@H](O)c1ccc(F)c(Cl)c1 2325793230 LUUISQZCQIZCRK-VQTJNVASSA-N 410.832 4.560 0 50 HJAA O=c1n(Cc2ccc(C3CCCCC3)cc2)ccn1-c1ccc(Br)cn1 2325864567 SNDXHCKYYQWVJV-UHFFFAOYSA-N 412.331 4.893 0 50 HJAA Cc1sc2nc(-c3ccccn3)nc(N(C)CC3(O)CC3)c2c1-c1ccccc1 2325868862 NMGLFFGVBHEWRJ-UHFFFAOYSA-N 402.523 4.690 0 50 HJAA COc1ccccc1NC(=O)c1ccc(COc2ccccc2Br)o1 673419 LPISMTVHYUDQRA-UHFFFAOYSA-N 402.244 4.882 0 50 HJAA Cc1nc(NS(=O)(=O)c2ccccc2)sc1NC(=O)Nc1ccccc1Cl 1137472 KZXWGCZSCVXBEG-UHFFFAOYSA-N 422.919 4.550 0 50 HJAA O=C(Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1)c1ccccc1 1166325 BJWYJVIKXZKRKR-UHFFFAOYSA-N 402.475 4.893 0 50 HJAA CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)C[C@@H](C(C)(C)C)CC4 2275431 SGNHARKXAFZGIG-ZDUSSCGKSA-N 424.595 4.968 0 50 HJAA COC(=O)c1cc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)ccc1Cl 2825564 RPCOUAQSEHZHGM-UHFFFAOYSA-N 417.701 4.560 0 50 HJAA Cc1ccc(OCC(=O)Nc2cc(C)c(I)cc2C)cc1C 2857907 CZOSJZKMQRBHSR-UHFFFAOYSA-N 409.267 4.542 0 50 HJAA CCOc1ccccc1-c1cc(C(=O)NC2CCN(CC)CC2)c2ccccc2n1 6779631 DSZOLOLBXMAFQT-UHFFFAOYSA-N 403.526 4.515 0 50 HJAA CC[C@@H](C(=O)Nc1ccccc1F)n1c(=O)cc(C)c2c(C)nn(-c3ccccc3)c21 12001121 SETMGUOBFQYRBM-FQEVSTJZSA-N 418.472 4.533 0 50 HJAA Cc1cccc(CC(=O)N(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)c1 12436008 LFJNWUFOQMBJHL-UHFFFAOYSA-N 405.586 4.616 0 50 HJAA COc1cccc(CN2CCC[C@@]3(CCN(C(=O)c4cc5ccccc5o4)C3)C2)c1 12703767 DQHCSDACSRHIPX-RUZDIDTESA-N 404.510 4.570 0 50 HJAA CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1Cc1cn(C)nc1C 19595116 ZESIDJQSCCGZAL-VWLOTQADSA-N 400.526 4.756 0 50 HJAA Cc1nn2c(ncc3c(=O)n(-c4ccccc4Cl)ccc32)c1-c1ccc(F)cc1 19821331 VSAQJRYHOAKTCH-UHFFFAOYSA-N 404.832 4.801 0 50 HJAA Cc1cc2oc(=O)cc(CN[C@@H](C)C3CCN(CC(F)(F)F)CC3)c2cc1C(C)C 241707109 QMSBSTVVNHBKEZ-INIZCTEOSA-N 424.507 4.977 0 50 HJAA CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C 257355305 AELZDZIWKOZSSW-HXNVYPELSA-N 418.574 4.709 0 50 HJAA Cc1ccc(N2C(=O)CC[C@H](c3nc([C@H]4CCOC4)no3)[C@@H]2c2cccs2)cc1 328594570 VBQDHUWVVSGAQD-RIFZZMRRSA-N 409.511 4.595 0 50 HJAA O=C(Nc1cc(-c2cc(F)cc(F)c2)[nH]n1)c1cc2cc(Br)ccc2[nH]1 1445622985 ANXZFBFNPYTHMN-UHFFFAOYSA-N 417.213 4.851 0 50 HJAA C[C@H](C(=O)N[C@@H](C(=O)O)c1ccc(Br)cc1)[C@@H](C)c1ccccc1Cl 2325876469 WLXGBBYTHZONCY-BWACUDIHSA-N 424.722 4.784 0 50 HJAA O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)Nc1cccc(Cl)c1 1003820 ZCXYIQGFSNMJFR-UHFFFAOYSA-N 401.875 4.785 0 50 HJAA COc1ccc(NC(=S)Nc2cnn(Cc3cccc4ccccc34)c2)c(OC)c1 1118951 MDRUOIJADFICQI-UHFFFAOYSA-N 418.522 4.911 0 50 HJAA O=C(Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1)c1cc2ccccc2oc1=O 2764608 QSTRLVYABJHOSM-UHFFFAOYSA-N 414.248 4.597 0 50 HJAA COc1ccc(Cl)cc1C(=O)Nc1cc(C)c(I)cc1C 2857685 OHEQHPAZUZIEMO-UHFFFAOYSA-N 415.658 4.822 0 50 HJAA C[C@@H]1S[C@@]2(C(=O)Nc3ccccc32)N(c2ccc(Oc3ccccc3)cc2)C1=O 4619983 UHUUJICAINTWHD-WNSKOXEYSA-N 402.475 4.752 0 50 HJAA O=c1c2ccccc2nc(/C=C/c2ccc3c(c2)OCO3)n1-c1ccccc1Cl 4844875 ZEJJDUSWWQVWNT-ZRDIBKRKSA-N 402.837 4.938 0 50 HJAA O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1N1CCN(c2ccccn2)CC1 8584533 PWIJPZHKOASTAK-UHFFFAOYSA-N 416.912 4.570 0 50 HJAA COc1ccc(NC(=O)N2CCC[C@H](C(=O)c3ccccc3SC)C2)cc1OC 11999361 DQSSHPCCIQJTHV-HNNXBMFYSA-N 414.527 4.553 0 50 HJAA O=C(/C=C/c1cccc(F)c1)N1CCC(n2c([C@H]3CCCO3)nc3ccccc32)CC1 12184212 FXFSVSJOWKLOCH-BREAQWACSA-N 419.500 4.904 0 50 HJAA Cc1cc(-n2cccn2)ccc1CN[C@H]1CCCc2c1cnn2-c1cc(F)cc(F)c1 12759856 QINBLZNBYSSQBD-QHCPKHFHSA-N 419.479 4.812 0 50 HJAA Cc1oc(-c2cccc3ccccc23)nc1CN1CCCC[C@@H]1CCN1CCOCC1 19300029 MHKIYLRQNWDFBC-JOCHJYFZSA-N 419.569 4.880 0 50 HJAA O=C1[C@@H]2ON(c3ccc(Cl)cc3)[C@@H](c3ccc(F)cc3)[C@H]2C(=O)N1c1ccccc1 101063230 GOYZKYVQWGNNAH-QHAWAJNXSA-N 422.843 4.530 0 50 HJAA COc1cc(NS(=O)(=O)c2cc(C(C)C)c(OC)cc2C)c(OC)cc1Cl 223888698 VAVAEPUYOVXIAD-UHFFFAOYSA-N 413.923 4.598 0 50 HJAA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1c1ccc(Oc2ccc3ccccc3c2)cc1 239184759 QXMLLPPWQYFRSJ-VVQSFYORSA-N 407.469 5.190 0 50 HJAA C[C@H](c1cccc(F)c1)N1CCN(C(=O)c2csc(-c3ccc(F)cc3)n2)CC1 473893854 CNAYXFJPPIMXJM-OAHLLOKOSA-N 413.493 4.607 0 50 HJAA CCN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1cnc(OCc2ccccc2)cn1 757986728 PTYTZBVOMMUECR-UHFFFAOYSA-N 415.415 4.737 0 50 HJAA COc1cc(NC(=O)N[C@@H](C)c2cccc(C(F)(F)F)c2)ccc1N1CCOC1=O 1875256147 ZXUSLDKYLIVYOR-LBPRGKRZSA-N 423.391 4.553 0 50 HJAA C[C@H](NC[C@H](O)COc1ccccc1OC(F)F)[C@@H]1CCC[C@H]1c1ccccc1 1875338597 DCOSZNNEUQBCOB-LEAZDLGRSA-N 405.485 4.590 0 50 HJAA COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)COc2ccc(C)cc2)cc1 1177220 LQJUZEPCJYORSG-UHFFFAOYSA-N 415.445 4.998 0 50 HJAA COc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)O[C@H]4CCC[C@H]4C)c3C)C2)cc1OC 4148943 UCKFFBVDVCNULF-AZOIQLNYSA-N 411.498 4.598 0 50 HJAA Cc1ccc(OCCn2c([C@@H]3CC(=O)N(c4ccccc4)C3)nc3ccccc32)cc1 8310869 WBQPBHMZNJZZQH-HXUWFJFHSA-N 411.505 4.944 0 50 HJAA Cc1csc([C@@H](C)N(C)C(=O)CCc2nnc(CCCCc3ccccc3)o2)n1 12027220 FVOUFMUJKFZTMO-QGZVFWFLSA-N 412.559 4.552 0 50 HJAA O=C(Nc1ccc(Oc2ccccc2F)cc1)C1CCN(C(=O)[C@H]2CC23CCC3)CC1 12199505 GWTMPSPEPWOWBS-HXUWFJFHSA-N 422.500 4.985 0 50 HJAA COc1ccc2cc(C(=O)N3CCC[C@H](C(=O)c4ccccc4SC)C3)n(C)c2c1 12304158 HMQZSJOPFBVBLA-KRWDZBQOSA-N 422.550 4.644 0 50 HJAA CCn1c2ccccc2c2cc(CN3CCC(N4C[C@H](C)O[C@@H](C)C4)CC3)ccc21 19889039 OCQAVVZNWYMGNQ-PMACEKPBSA-N 405.586 4.888 0 50 HJAA COCCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(C34CC5CC(CC(C5)C3)C4)nc21 20604435 QNOSVIXIZWEAPE-UHFFFAOYSA-N 421.513 4.506 0 50 HJAA O=C(c1cccc(COc2cccc(F)c2)c1)N1CCC(Nc2cccnc2)CC1 1875258485 RYCGTYQFVSVKHS-UHFFFAOYSA-N 405.473 4.516 0 50 HJAA Cc1ccc(C(C)(C)C)cc1S(=O)(=O)NC(=O)c1csc2cc(Cl)cnc12 2325862110 JOHGDPUNZGDUSL-UHFFFAOYSA-N 422.959 4.674 0 50 HJAA COc1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc(OC)c1OC 672659 OHXCBORNDQQAJL-HSZRJFAPSA-N 404.466 4.792 0 50 HJAA biogenic,in-vitro O=C(Cc1ccc(F)cc1)Oc1ccc(Br)cc1C(=S)N1CCCC1 1147175 JUBKHSVNNMSUAI-UHFFFAOYSA-N 422.319 4.508 0 50 HJAA COc1ccc(Cl)cc1NC(=O)COc1ccc(Cl)cc1Br 1212216 UVCPFRAGUZNYIG-UHFFFAOYSA-N 405.075 4.782 0 50 HJAA CCCOc1ccc(C(=O)Nc2ccc(I)cc2CC)cc1 1852400 BAHYKXZJJIWENL-UHFFFAOYSA-N 409.267 4.895 0 50 HJAA c1ccc(Cn2c3ccccc3n3c(SCCOc4ccccc4)nnc23)cc1 3612173 ZRYKNRMLFBBDGW-UHFFFAOYSA-N 400.507 4.903 0 50 HJAA CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc(Cl)cc2Cl)NC(=O)N1 9167920 HHSRQPDCALQGRQ-SFHVURJKSA-N 404.297 4.877 0 50 HJAA CCOC(=O)[C@]1(CCCc2ccccc2)CCCN(C(=O)c2ccc(C(C)=O)cc2)C1 11771774 LIMCVFGXINWPLI-AREMUKBSSA-N 421.537 4.698 0 50 HJAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)CCc2ccco2)CC1 11873904 SMFAKYGMHLUVPO-UHFFFAOYSA-N 412.574 4.618 0 50 HJAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC[C@H](CN2CCCC2=O)C1 12457188 RZPSLOYOQIWZIG-INIZCTEOSA-N 421.463 4.503 0 50 HJAA COc1ccc(CN2CCC[C@H](C(=O)c3ccc(Cl)cc3)C2)cc1Cn1cccn1 12759217 JBYLARROVLVBPI-FQEVSTJZSA-N 423.944 4.688 0 50 HJAA Cc1ccc(-c2cc(C(=O)O)n3nc4nc(C(F)(F)F)cc(C5CC5)c4c3n2)cc1 13645057 XQNRUCKRKPLMEF-UHFFFAOYSA-N 412.371 4.847 0 50 HJAA COC(=O)c1cc(-c2cccs2)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12 13645426 HGHITJZSOWTWAG-UHFFFAOYSA-N 418.400 4.689 0 50 HJAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(C(=O)c2ccoc2C)C1 14956096 YUVFQPPZCXWJEG-OAHLLOKOSA-N 404.894 4.521 0 50 HJAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1CCC[C@@H](C)C1 17082550 PHXNGPFHUWKNEL-OAHLLOKOSA-N 402.585 4.944 0 50 HJAA O=C(/C=C/c1ccccc1Oc1ccc(F)cc1Cl)NC[C@H](O)c1ccncc1 2325736982 ZWSLVYCGIIZZJK-MEQKGCOVSA-N 412.848 4.529 0 50 HJAA O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1)N1CCCCCC1 720420 HPDMSSXDDPDITA-UHFFFAOYSA-N 410.877 4.762 0 50 HJAA COc1cc(OC)c(CN2CCC(Cc3ccccc3)CC2)cc1Br 752236 AAMIRUAPNCAFAU-UHFFFAOYSA-N 404.348 4.921 0 50 HJAA COC(=O)c1c(NC(=O)[C@@H]2[C@H](C=C(Cl)Cl)C2(C)C)sc2c1CCCC2 826647 UWSZYVGOHAUBPU-HZMBPMFUSA-N 402.343 4.943 0 50 HJAA COc1cc(C(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)cc(OC)c1OC 830217 AKYDDEVGTBVFEN-UHFFFAOYSA-N 404.422 4.773 0 50 HJAA C[C@@H](C(=O)N1c2ccccc2Sc2ccccc21)N1C(=O)c2ccccc2C1=O 969798 QSBCKHAEDFKGSG-AWEZNQCLSA-N 400.459 4.501 0 50 HJAA biogenic Cc1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)OCC(Cl)=C(Cl)Cl)cc1 1085177 DHLQJXQFZPYHBX-ZIAGYGMSSA-N 402.705 4.945 0 50 HJAA O=C(NC[C@H]1CCCO1)c1cc(-c2cccc(Br)c2)nc2ccccc12 1201047 BWSLLEIUPNLFGD-MRXNPFEDSA-N 411.299 4.573 0 50 HJAA Cc1cc(OCCCC(=O)Nc2ccc(N3CCOCC3)cc2)cc(C)c1Cl 1787155 FEQBUQHQOXOJLV-UHFFFAOYSA-N 402.922 4.591 0 50 HJAA CCCOC(=O)c1c(NC(=O)[C@@H]2CCCO2)sc(C)c1-c1ccc(CC)cc1 2102573 CGNIIDPTULNWIJ-KRWDZBQOSA-N 401.528 4.970 0 50 HJAA CCCCCCc1ccc(NC(=S)N[C@H](NC(C)=O)C(Cl)(Cl)Cl)cc1 3130730 BGUDFNSCOPYHKQ-HNNXBMFYSA-N 424.825 4.928 0 50 HJAA COc1cccc(NC(=O)Nc2nnc(CSCc3cccc(C)c3)s2)c1 4614342 JNXQBSBOPGBOAM-UHFFFAOYSA-N 400.529 4.933 0 50 HJAA CC1=C(CCN2CCC3(CC2)C[C@@H]3C(=O)N2C[C@H](C)O[C@H](C)C2)C(C)(C)CCC1 12039645 ZURWARJKLKZRLT-RZUBCFFCSA-N 402.623 4.641 0 50 HJAA C[C@H](Cc1cc(C(=O)N(C)Cc2cnn(-c3ccc(F)cc3)c2)on1)c1ccccc1 12150773 SSUXCUYSDVPLRQ-QGZVFWFLSA-N 418.472 4.618 0 50 HJAA CSc1ccc(C(=O)[C@H]2CCCN(Cc3cn(C)nc3-c3ccccc3)C2)cc1 12205875 BIELJOYHLWUQPK-FQEVSTJZSA-N 405.567 4.904 0 50 HJAA Cn1c2ccccc2c2cc(C(=O)N3CCC(CO)(Cc4ccccc4)CC3)ccc21 12298581 FZRYZUNOPPTOIU-UHFFFAOYSA-N 412.533 4.789 0 50 HJAA O=C(Nc1cccc(-c2cscn2)c1)C1CCN(Cc2cc(F)ccc2F)CC1 12373644 GMANLRFSQPXFSL-UHFFFAOYSA-N 413.493 4.939 0 50 HJAA CC(=O)c1ccccc1C(=O)N1CCC[C@H](CCC(=O)Nc2ccc(F)cc2C)C1 12593442 PRAWAIDARWXAMF-GOSISDBHSA-N 410.489 4.608 0 50 HJAA O=C(Nc1cccc(-c2ccco2)c1)C1CCN(Cc2cccc3c2OCO3)CC1 12703123 JDRHFQRPELYPFG-UHFFFAOYSA-N 404.466 4.526 0 50 HJAA COc1cc(CN2CCCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)cc2c1OCO2 22078065 OFZOOHQQOVZHOB-NRFANRHFSA-N 404.510 4.970 0 50 HJAA CCn1c(COc2ccccc2C)nnc1SCC(=O)c1ccc(Cl)cc1 35653320 PDXREMYVYSAZJD-UHFFFAOYSA-N 401.919 4.814 0 50 HJAA CC(C)(C)c1ccc(OC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)cc1 100919417 QHBMUUUFHBUIOX-QDGJQWLKSA-N 417.505 4.739 0 50 HJAA O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)N[C@@H]1C[C@H]2CC[C@H]1C2 101949732 AGEHSBRYMQKTRD-AEGPPILISA-N 407.461 4.559 0 50 HJAA O=C(c1cc(-c2ccncc2)nc2ccc(Br)cc12)N1CC(C2CC2)C1 812648814 IAIWCDXGOKHYQY-UHFFFAOYSA-N 408.299 4.541 0 50 HJAA O=C(CCc1ccc(-c2ccccc2F)o1)OCc1cncc(Br)c1 915169163 NPBMTAUQTTWSRN-UHFFFAOYSA-N 404.235 4.919 0 50 HJAA O=C(Nc1cnc2c(F)cccc2c1)C(=O)N[C@H](CC1CCCC1)c1ccccc1 1875300016 HMWFESSBATWMRG-OAQYLSRUSA-N 405.473 4.750 0 50 HJAA Cc1cc(C(F)(F)F)ccc1CC(=O)N1CCCc2oc(Br)cc2C1 2325825280 KVYOREMKNQDWNH-UHFFFAOYSA-N 416.237 4.887 0 50 HJAA CCC(=O)OC[C@@]12CO[C@H](c3ccccc3OC(=O)CC)[C@@H](C(C)=C[C@@H]1C)[C@H]2C 1203418 SILOCWNFXQCZOK-DDTFRGHOSA-N 400.515 4.861 0 50 HJAA biogenic COc1ccc(NC(=S)Nc2cnn(Cc3c(F)cccc3Cl)c2)cc1OC 2857874 NMWQNTIDXCLQFS-UHFFFAOYSA-N 420.897 4.550 0 50 HJAA OC[C@@]1(Cc2ccccc2F)CCCN(C2CCN(c3ccc(Cl)cc3)CC2)C1 12448718 HRYMJGUMZOQFGW-XMMPIXPASA-N 416.968 4.765 0 50 HJAA COc1cccc(CN2CC[C@@H](N(C)Cc3cccc4ccccc34)CCC2=O)c1 12451815 AEUHPWGSEHNDTH-QHCPKHFHSA-N 402.538 4.862 0 50 HJAA CCOc1cc(C(N)=O)cc(Br)c1OCc1ccc(Cl)cc1Cl 216835795 SOMWRQYDWWXYPE-UHFFFAOYSA-N 419.102 4.833 0 50 HJAA Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(Cl)cc2Cl)cc1 239403358 RVXTVGBYGDFFIX-GMAHTHKFSA-N 409.316 6.544 0 50 HJAA COC(=O)c1nc(NC(=O)C[C@H](c2ccsc2)n2cccc2)sc1CC(C)C 263587193 DGLPPRKOWKODOD-OAHLLOKOSA-N 417.556 4.609 0 50 HJAA O=C(Cc1ccsc1)N1CCC(n2c(-c3ccccn3)nc3ccccc32)CC1 299761298 UYNRJDCZWXOTGR-UHFFFAOYSA-N 402.523 4.566 0 50 HJAA Cc1nn(-c2ccccc2)cc1CNC(=O)c1cc(-c2ccncc2)nc2ccccc12 781224776 OBNHVXTUARWNPW-UHFFFAOYSA-N 419.488 4.721 0 50 HJAA O=C(NC[C@H](c1cccnc1)N1CCCCC1)c1ccc(-c2cccc(F)c2)cc1 952990361 MHXIUHXBUHMPRS-XMMPIXPASA-N 403.501 4.845 0 50 HJAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc2ccccc2oc1=O 731973 OQBGSJSLIPPEBA-UHFFFAOYSA-N 419.458 4.951 0 50 HJAA O=C(O)CSc1nnc(-c2sc3ccccc3c2Cl)n1-c1ccccc1 1470047 GNEUDTMFXMASKC-UHFFFAOYSA-N 401.900 4.979 0 50 HJAA in-vitro CCCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(OCC)c1)Nc1ccccc1-2 2085472 JBRLZDWIGQPFPX-FQEVSTJZSA-N 424.526 4.951 0 50 HJAA CCC(C)(C)[C@@H]1CCc2c(sc3ncn4nc(CCn5ccc(C)n5)nc4c23)C1 2802096 POAMBCGZDMOORV-OAHLLOKOSA-N 408.575 4.628 0 50 HJAA O=C(CCc1nnc(CCCCc2ccccc2)o1)N1CC[C@H](c2ccc(F)cc2)C1 11774113 KEJAPKKLTQUOGI-NRFANRHFSA-N 421.516 4.723 0 50 HJAA CN(Cc1ccco1)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 12707155 BFDAQBAXBBPMII-UHFFFAOYSA-N 418.537 4.638 0 50 HJAA COc1ccc(OC)c([C@@H]2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2ccccc2)c1 19808902 DORQTJKZHVOAGY-XMMPIXPASA-N 411.461 4.844 0 50 HJAA Cc1cnccc1Cn1ccc(-c2cccc(-c3ccc(C(=O)N(C)C)s3)c2)n1 20255627 JQEJNFOVKDBIBI-UHFFFAOYSA-N 402.523 4.732 0 50 HJAA CCCN1C(=O)/C(=C/c2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21 32609522 MOEAHTWABKCXKH-HEHNFIMWSA-N 407.473 4.683 0 50 HJAA c1cc(-c2c[nH]c([C@@H]3CCCN3)n2)ccc1-c1ccc(-c2cnc([C@@H]3CCCN3)[nH]2)cc1 59156716 UXYVOBIJTHABEM-VXKWHMMOSA-N 424.552 4.983 0 50 HJAA in-vitro COC(=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(-c4cc(F)ccc4F)nc3c2)cc1 195551413 CGKONACYOMWNRR-UHFFFAOYSA-N 422.391 4.939 0 50 HJAA C[C@H](Nc1cc(Cl)ccc1N1CCCCC1)C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 239432793 WLXOVSNCIFEPSH-AISVETHESA-N 403.998 5.072 0 50 HJAA CC1(C)C=C(CSc2nc3ccccc3s2)c2cc(F)cc3c2N1C(=O)C3=O 253495605 JZTFXJIHCQBRCO-UHFFFAOYSA-N 410.495 4.933 0 50 HJAA Cc1ccc([C@](O)(Cc2noc(-c3ccc4ccc(Cl)cc4n3)n2)C(F)(F)F)o1 763308459 AQONYRWVUJIICC-GOSISDBHSA-N 423.778 4.832 0 50 HJAA O=C(CC1c2ccccc2Oc2ccccc21)NC1CCC(O)(C(F)(F)F)CC1 1319717765 UUKOLGMZKAIMLV-UHFFFAOYSA-N 405.416 4.667 0 50 HJAA CCCc1nc(-c2ccc(CN3CCCCC3)o2)n(Cc2cc(F)ccc2F)n1 1875348002 FIAZWZARKSNDIL-UHFFFAOYSA-N 400.473 4.803 0 50 HJAA COc1ccccc1N1C(=O)c2cccc3c(C(=O)c4ccccc4)ccc(c23)C1=O 677871 ZEBDPMXCTGYMOC-UHFFFAOYSA-N 407.425 4.880 0 50 HJAA Cc1cccc(NC(=O)c2ccn(COc3ccc(Cl)cc3Br)n2)c1 2796558 LNZVVKRPWDPSLP-UHFFFAOYSA-N 420.694 4.896 0 50 HJAA O=C(CCC(=O)OCCCC(F)(F)C(F)(F)F)Nc1nc2ccccc2s1 2885583 FQOJBZLBESQHGM-UHFFFAOYSA-N 410.364 4.536 0 50 HJAA Fc1ccc2[nH]c([C@H]3CCCCN3Cc3nc(CCc4ccccc4)no3)nc2c1 12445376 OKKLUZRSIDWAEI-HXUWFJFHSA-N 405.477 4.597 0 50 HJAA Cc1ccc2cccc(OCCOCCOc3ccccc3Br)c2n1 12513915 SDWCFDRCTWGFBG-UHFFFAOYSA-N 402.288 4.780 0 50 HJAA COc1ccc(C(=O)N2CCC[C@@H](C(=O)c3ccc(-c4ccccc4)c(F)c3)C2)o1 12573151 RXXJGFXUTDAMHJ-GOSISDBHSA-N 407.441 4.829 0 50 HJAA CC[C@@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc4c(c3)OCO4)nc21 20603558 PDPVCJUTJREZRV-SECBINFHSA-N 405.426 4.758 0 50 HJAA CCOc1ccc(-c2nc(CC(=O)N3CC[C@H](C)c4cccc(O)c43)cs2)cc1 170597401 NHFILTFPHSGPNA-HNNXBMFYSA-N 408.523 4.997 0 50 HJAA Cc1cc(CSc2ncccc2C(=O)O[C@@H]2CCc3c(F)cc(F)cc32)no1 170616667 YUHWARHDQYVMGP-GOSISDBHSA-N 402.422 4.793 0 50 HJAA Cn1ccnc1SC[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 248153185 UWCHXMLXDXSLPL-KHUDFTRUSA-N 418.647 4.647 0 50 HJAA CCOc1ccccc1-c1noc(-c2cc3n(n2)C[C@@H](c2ccc(C)cc2)OC3)n1 263618079 RDQFTALOTBKYPZ-NRFANRHFSA-N 402.454 4.579 0 50 HJAA O=C(c1ccccc1C(F)(F)F)N1N=NN[C@@H]1c1ncc(C(F)(F)F)cc1Cl 263639788 ISRQGOGWDJQLPZ-LBPRGKRZSA-N 423.704 4.799 0 50 HJAA COc1cccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2cccs2)c1 635804 MCAJAZHGTAIUBK-YADHBBJMSA-N 414.490 4.561 0 50 HJAA O=C(Oc1ccc(NS(=O)(=O)c2ccccc2)c2ccccc12)c1ccccc1 822114 BOPPJCWIEUIBBD-UHFFFAOYSA-N 403.459 4.860 0 50 HJAA Cc1ccc(N2C(=O)c3ccc(-c4nc5c(C)cccc5c(=O)o4)cc3C2=O)cc1C 1013644 WAGDDDMVKNLHNG-UHFFFAOYSA-N 410.429 4.581 0 50 HJAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1ccccc1C 1130033 VZNPXWLTOKVTTH-UHFFFAOYSA-N 400.935 4.966 0 50 HJAA Cc1ccccc1OC(=O)[C@@H](CC(C)C)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 1175334 RSJYDFWZFDFGPT-QGZVFWFLSA-N 420.292 4.918 0 50 HJAA CC1(C)C[C@](C)(c2ccccc2)c2ccccc2N1C(=O)CSc1nnc(N)s1 1254484 HJUWPHOBLUYMNU-JOCHJYFZSA-N 424.595 4.734 0 50 HJAA CCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2)sc(C(C)=O)c1C 1773625 VUJCBYVRLUVDPN-UHFFFAOYSA-N 423.918 4.887 0 50 HJAA Fc1cccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=N3)c1 2542252 LOMYIKGLNOYMGK-DHIUTWEWSA-N 414.415 4.769 0 50 HJAA COC(=O)c1cc(-c2cccc(Br)c2)nc2c1c(C)nn2-c1ccccc1 2733630 QENAWXPBGOQGEV-UHFFFAOYSA-N 422.282 4.945 0 50 HJAA Cc1ccc(C(=O)N(Cc2cc3cccc(C)c3nc2N(C)C)C[C@H]2CCCO2)cc1 11996228 UMEKKCSGGMUFTC-HSZRJFAPSA-N 417.553 4.739 0 50 HJAA O=C(NCCCC1CCCC1)[C@@H]1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 12701625 YJJYJFNSMCUACL-GOSISDBHSA-N 410.480 4.531 0 50 HJAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3ccccc3Cl)C2)c(C)c1 12706774 YGFJXGBDCNTVBZ-QGZVFWFLSA-N 414.933 4.928 0 50 HJAA CN(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)NCCc1ccccc1Cl 14879007 ICRWHFNFQHGZNJ-UHFFFAOYSA-N 422.956 4.806 0 50 HJAA Cc1csc(N2CCC(C(=O)N[C@H](c3ccc(Cl)cc3)[C@H]3C[C@@H]3C)CC2)n1 170640567 YNMZDHBUEWVQLD-FASAQXTFSA-N 403.979 4.835 0 50 HJAA CNC(=O)CC[C@H]1CCCN(Cc2ccccc2OCc2c(F)cccc2Cl)C1 823819908 ZYRFEPXBZIFIBB-QGZVFWFLSA-N 418.940 4.796 0 50 HJAA Cc1cc(-c2nnc([C@@H]3CC(=O)N(c4ccc5c(c4)CCC5)C3)o2)c2ccccc2n1 1330149976 PDQXLUKOESVIDC-GOSISDBHSA-N 410.477 4.602 0 50 HJAA Cc1cc(C)c(C)c(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3)c3ccccc32)c1C 1122047 RXPDGJXSAAKLJM-HHHXNRCGSA-N 413.517 4.928 0 50 HJAA Cc1ccc(C(=O)c2ccc(N3CCN(C(=O)c4cccs4)CC3)c(F)c2)cc1C 1151251 KYXZNEULALQMMZ-UHFFFAOYSA-N 422.525 4.697 0 50 HJAA O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)c3ccccc3C2=O)c1 1195208 GBTIASRKZQZBOP-UHFFFAOYSA-N 421.250 4.502 0 50 HJAA COc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2)C23CC4CC(CC(C4)C2)C3)cc1 5073793 HUTHJAIUFWYJFL-DHUDBDOYSA-N 418.537 4.649 0 50 HJAA CC(C)OC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O 5727286 HYEXJGHCCCQSNE-JKSUJKDBSA-N 413.495 4.586 0 50 HJAA Cc1nc(N2CCC[C@H](NCc3cc(F)ccc3F)CC2)nc2ccc(F)cc12 12035415 GMEYYHQWOOAENJ-SFHVURJKSA-N 400.448 4.504 0 50 HJAA CCOC(=O)[C@]1(C/C=C/c2ccccc2)CCCN(C(=O)c2sc(C)nc2C)C1 12315752 LOJKKGCPJKUZRY-ZRGXPQFDSA-N 412.555 4.649 0 50 HJAA O=C(Nc1c(F)cc(F)cc1Br)[C@@H]1CC(c2ccccc2Cl)=NO1 12846259 MIDHTLFYZPIOKS-AWEZNQCLSA-N 415.621 4.512 0 50 HJAA CCN1CC[C@@H](CNCc2cn(-c3ccc(OC)cc3)nc2-c2ccccc2Cl)C1 13636811 ZRGMBGUBVCLYCQ-SFHVURJKSA-N 424.976 4.633 0 50 HJAA COc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1OCc1ccccc1 19853800 FIENOKOWBJEHML-UHFFFAOYSA-N 420.528 4.731 0 50 HJAA Cc1ccc([C@@H]2SC[C@H]3C(=O)N(c4cc(C)ccc4OC(F)F)C(=S)N23)cc1 20606382 CXJBLOKRKAHSDA-YJBOKZPZSA-N 420.506 4.653 0 50 HJAA O=C(OCc1ccccc1)N1CCC2(CC1)CNc1cc(Br)ccc12 79033752 PWAHPHMIXPBBQV-UHFFFAOYSA-N 401.304 4.545 0 50 HJAA C/C=C/c1ccc(OCC(=O)Nc2c(Cl)cc(C(=O)OC)cc2Cl)c(OC)c1 170610468 FFAITDPHTFCGHH-SNAWJCMRSA-N 424.280 4.839 0 50 HJAA COc1ccc(-n2cc(CN[C@H]3CC[C@H](O)CC3)c(-c3ccccc3Cl)n2)cc1 244716039 LHEJQCRZQOGWLY-UAPYVXQJSA-N 411.933 4.594 0 50 HJAA Cc1c(NC(=O)[C@@H](c2ccccc2)n2cnc3ccccc32)cnn1-c1ccccc1 1875264257 GDHQEPZDLXNOCW-XMMPIXPASA-N 407.477 4.759 0 50 HJAA Cc1nn(Cc2ccccc2)cc1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822702 JQYXBUJLLZIYBC-UHFFFAOYSA-N 409.917 4.577 0 50 HJAA CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1 795388 KLZASAOZUMNTQF-UHFFFAOYSA-N 422.959 4.884 0 50 HJAA COc1cccc(-n2c(-c3ccccc3Br)nc3ccccc3c2=O)c1 1162698 NUVYERTXDLKIAC-UHFFFAOYSA-N 407.267 4.824 0 50 HJAA CCCCCOC(=O)c1ccc(NC(=O)COc2ccc(Br)cc2)cc1 1781044 JZHWPGFGQMEDLI-UHFFFAOYSA-N 420.303 4.814 0 50 HJAA CCc1cc(=O)oc2c(C)c(OCC(=O)Nc3ccc(N4CCCCC4)cc3)ccc12 2826658 BTWWVXOKGGEKRP-UHFFFAOYSA-N 420.509 4.672 0 50 HJAA Cc1[nH]c2ccccc2c1[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21 2840735 UUJWLKXNSONUEO-RUZDIDTESA-N 416.908 4.955 0 50 HJAA Cc1ccc(C)c(-c2nn(CC(=O)Nc3cccc(C)c3C)c(=O)c3c2CCCC3)c1 6767403 XEBFQZNANVTHEW-UHFFFAOYSA-N 415.537 4.661 0 50 HJAA COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3ccc4nsnc4c3)C2)c(C)c1 11753903 IHFQPCGZRFYXHW-QGZVFWFLSA-N 424.570 4.639 0 50 HJAA COc1ccc(Cl)cc1NC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc2ccccc12 15746387 CTXICTMMBBDAIY-NRFANRHFSA-N 421.884 4.768 0 50 HJAA CCCOC(=O)c1ccc2[nH]c(C)c(CN3C[C@@]4(C)C[C@H]3CC(C)(C)C4)c(=O)c2c1 135871196 DDZVLVSXWAYALD-CJAUYULYSA-N 410.558 4.804 0 50 HJAA CCc1c(C(=O)Nc2ccc(Oc3cc(C)[nH]n3)cc2)cnn1Cc1ccccc1 426771606 DMIMOTIBUHLVEX-UHFFFAOYSA-N 401.470 4.570 0 50 HJAA CC[C@@]12C[C@H]3C[C@@](O)(C1)C[C@@](C(=O)NCc1csc(-c4cccs4)n1)(C3)C2 952966915 FTFCHKAHAOIRAP-RZTDZLQYSA-N 402.585 4.599 0 50 HJAA Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3N(CCCN(C)C)C(=O)c1csc(C)n1 952973948 VTSRDHOYEVFNJW-OAQYLSRUSA-N 410.587 4.713 0 50 HJAA COc1cc(C(=O)N[C@@H](C)c2cc(Cl)cc3c2OCC3)ccc1OCC(C)C 1456193779 KQSNMOCFQKKWRR-AWEZNQCLSA-N 403.906 4.809 0 50 HJAA O=C(Cc1ccc(-n2cccc2)cc1)NCc1ccc(-c2ccc3c(c2)CCO3)cc1 1875335530 RPTSIHBOEUHHNK-UHFFFAOYSA-N 408.501 4.938 0 50 HJAA Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)/C=C/c1cnn(C)c1C 656803 BIGUMWHQUUAJOL-CMDGGOBGSA-N 418.328 4.549 0 50 HJAA O=C(O)CCCn1c(-c2ccc(Br)cc2)nc(=S)c2c1CCCC2 935526 BHTQJDVWTCQBTE-UHFFFAOYSA-N 407.333 4.786 0 50 HJAA Cc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2cccs2)cc1 1104458 AQJVLTBDAVBKJU-UHFFFAOYSA-N 402.479 4.747 0 50 HJAA CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2)cc1 1158818 WKILGRVMIUOPAT-UHFFFAOYSA-N 420.494 4.573 0 50 HJAA Cc1ccccc1C(=O)Nc1c(C(=O)Nc2ccc(F)cc2)cnn1-c1ccccc1 1170708 OGHLAJLHHQQKIQ-UHFFFAOYSA-N 414.440 4.824 0 50 HJAA O=C(COc1ccc2cc(-c3ccc(F)cc3)c(=O)oc2c1)OCc1ccccc1 1236737 FXVQLFBYFODYTH-UHFFFAOYSA-N 404.393 4.721 0 50 HJAA CCOc1ccccc1OCCOCCOc1c(C)cc(Br)cc1C 2984293 LXAXFGXWLZJTLS-UHFFFAOYSA-N 409.320 4.939 0 50 HJAA Cc1cccc(CN2CCC(O)(c3ccc4oc(C(=O)NCC(C)C)cc4c3)CC2)c1 15069350 CXXOGHDIHLHUES-UHFFFAOYSA-N 420.553 4.611 0 50 HJAA Cn1c([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cccc(O)c2)nc2ccccc21 19225146 DJWQRTNVGSEEGS-RUZDIDTESA-N 408.505 4.908 0 50 HJAA Clc1ccc(CN2CCC[C@H](NCc3ccc(Oc4ncccn4)cc3)C2)cc1 19885730 HAVJXDLAXCYAGQ-NRFANRHFSA-N 408.933 4.677 0 50 HJAA O=C(OCc1ccccc1)N1CCC2(CC1)CNc1c(Br)cccc12 51943327 KZKLFTYTLKBZLX-UHFFFAOYSA-N 401.304 4.545 0 50 HJAA in-vitro C[C@@H](O)[C@H]1CCCN1C(=O)NCc1ccc(Oc2cccc(Cl)c2Cl)cc1 1477977505 DPNFIGXPKBQLQY-CXAGYDPISA-N 409.313 4.841 0 50 HJAA Cc1ccc(C)c(NC(=O)N2CCC[C@]3(CCc4c(O)nc(C(C)(C)C)nc43)C2)c1 1857729152 KUBFQJWOQAOTSP-DEOSSOPVSA-N 408.546 4.608 0 50 HJAA Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(N)cc3Cl)cc2)c(Cl)c1 639188 RBFIKZHWFSXFSR-UHFFFAOYSA-N 415.280 4.662 0 50 HJAA O=C(Nc1nnc(SCc2ccccc2F)s1)c1ccccc1Br 1114976 KOFGVDHDOFAGEW-UHFFFAOYSA-N 424.320 4.984 0 50 HJAA Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(C)c3)cc2)cc1 1186922 JYUQLXKOYOXEEL-UHFFFAOYSA-N 403.507 4.683 0 50 HJAA CCc1cc(=O)oc2c(C)c(OCC(=O)Nc3cc(C(C)(C)C)ccc3OC)ccc12 3245585 HYMKJOOLYBCWLX-UHFFFAOYSA-N 423.509 4.987 0 50 HJAA Cc1cccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1 4208803 NJXPSSISZLAXRE-QHCPKHFHSA-N 401.462 4.529 0 50 HJAA in-vitro CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@@H]1C[C@@H]1c1ccc(C)cc1 6711121 RIYDYHAYTLTHOZ-RTBURBONSA-N 406.555 4.917 0 50 HJAA CC(C)n1cc(CN(C)C[C@@H]2CCCN(CCc3cccc(C(F)(F)F)c3)C2)cn1 11661153 CWQZGJKLPUCHDA-FQEVSTJZSA-N 422.539 4.869 0 50 HJAA CC(C)CCN[C@@H]1CCc2c(sc3ncn(CCCc4ccccc4)c(=O)c23)C1 11998417 FZPWBUAQCAZKGT-LJQANCHMSA-N 409.599 4.584 0 50 HJAA O=C(O)C1CCC(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)CC1 12343444 IJWOSXHQKDKDNC-UHFFFAOYSA-N 411.068 4.540 0 50 HJAA COc1ccc(CCN2CCC[C@@H](CN(C)C(=O)Nc3ccccc3Cl)C2)cc1 12387586 SPTGTNQNBFXBCX-IBGZPJMESA-N 415.965 4.767 0 50 HJAA CCCCN1CCN(C(=O)c2cc(-c3ccncc3)nc3ccc(Cl)cc23)CC1 13321673 CCNODHMOOMYXLO-UHFFFAOYSA-N 408.933 4.508 0 50 HJAA C[C@H](NC(=O)CSC1=N[C@H](C(F)(F)F)C[C@@H](c2ccccc2)N1)c1ccccc1 20038241 KLTKPYODGQZHHJ-WBAXXEDZSA-N 421.488 4.619 0 50 HJAA FC(F)Oc1ccccc1[C@H]1C=C(c2ccc(Br)cc2)Nc2ncnn21 100716236 BGTUKMDNXQLTAW-OAHLLOKOSA-N 419.229 4.698 0 50 HJAA Cc1ccnc(Oc2cc(NC(=O)c3sc(-c4cnn(C)c4)nc3C)ccc2C)c1 170640664 SRVRVPWYXIKGBO-UHFFFAOYSA-N 419.510 4.908 0 50 HJAA O=C(C[C@@H](c1ccc(F)cc1)c1ccc(Cl)cc1)N[C@H](C(=O)O)c1ccccc1 218329207 URCAJYGASOUSQE-IRLDBZIGSA-N 411.860 4.943 0 50 HJAA CC1=CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(C)c5)[C@@H](C)C4)[C@H]3C=C12 252693334 CMTQZHTYEISAFS-VTXTWCOWSA-N 420.597 4.740 0 50 HJAA biogenic Cc1ccc(NC(=O)COc2ccc3cc(-c4ccc(F)cc4)c(=O)oc3c2)cc1 1077625 IYVNHMJFTLGVEA-UHFFFAOYSA-N 403.409 4.925 0 50 HJAA COc1cc(/C=C/C(=O)Oc2ccc3c(c2)C(C)=CC(C)(C)N3)cc(OC)c1OC 1116661 CFWFYJPNMRPZOW-JXMROGBWSA-N 409.482 4.939 0 50 HJAA CCOc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccccc23)cc1C(C)C 1430695 ZGPCCQUXHLDYJG-UHFFFAOYSA-N 400.544 4.519 0 50 HJAA Cc1ccc(C)c(NC(=O)CN2CC[C@]3(O)CCCC[C@@H]3[C@@H]2c2ccc(F)cc2)c1 2405815 KTVXTLHHFMATLT-IEZKXTBUSA-N 410.533 4.749 0 50 HJAA COc1ccc(-c2csc3ncnc(N4CCN(c5ccccc5)CC4)c23)cc1 4188459 VFCNYGFBZKJCIW-UHFFFAOYSA-N 402.523 4.694 0 50 HJAA CCOC(=O)c1c(NC(=S)Nc2ccccc2OC)sc2c1CC(C)(C)OC2 5091880 JGGKPOLOBUHZLZ-UHFFFAOYSA-N 420.556 4.594 0 50 HJAA Cc1[nH]c2ccccc2c1CN1CCC(n2nccc2NC(=O)c2ccccc2)CC1 12073034 DASWBWZZNHJJCK-UHFFFAOYSA-N 413.525 4.762 0 50 HJAA O=C(c1cn(C(c2ccccc2)c2ccccc2)nn1)N1CC[C@H](C2CCCCC2)C1 12073837 MYCCUJCJLWFEPW-QHCPKHFHSA-N 414.553 4.958 0 50 HJAA COc1ccc(C(=O)NC2CC2)c(OC2CCN(C[C@H](C)CCC=C(C)C)CC2)c1 12440656 JMJAYJDEHFZMDN-LJQANCHMSA-N 414.590 4.813 0 50 HJAA CCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(C(=O)Nc2ccc(F)cc2F)C1 15075136 BDWHAKICYVVREM-HSZRJFAPSA-N 416.468 4.693 0 50 HJAA O=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2cccc(Cl)c2)CC1 19808980 DBDJAKVHNDKHET-UHFFFAOYSA-N 404.941 4.816 0 50 HJAA CC[C@H](Nc1cc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12)c1nc(C)no1 34661169 VKHVAUKFLBBZFJ-SFHVURJKSA-N 406.490 4.585 0 50 HJAA investigational Cc1nc2ccccc2n1[C@H]1CC(=O)N(c2ccc(Cl)c(C(F)(F)F)c2)C1=O 100769156 GGOHXTAHLUDSOK-INIZCTEOSA-N 407.779 4.522 0 50 HJAA COc1ccc2cc(C3=NN(C(C)=O)[C@@H](c4ccc(OC)c(OC)c4)C3)ccc2c1 253430905 YHHQTOGQHCLPPP-JOCHJYFZSA-N 404.466 4.563 0 50 HJAA Brc1cccc(C2(CNc3ncnc4sccc34)CCOCC2)c1 301091646 MWZJPPXRTFEZRV-UHFFFAOYSA-N 404.333 4.614 0 50 HJAA CCC1(c2ccc(C(=O)N3CCc4ccc(Br)cc4[C@H]3CO)cc2)CC1 1875362159 TWAULLDCCKAKDM-HXUWFJFHSA-N 414.343 4.623 0 50 HJAA Cc1c(NC(=O)N2CCC[C@H]2c2cc(F)ccc2F)cccc1N1CCOC1=O 2325818591 LRDLOKCSKDZNDJ-IBGZPJMESA-N 401.413 4.599 0 50 HJAA CS(=O)(=O)Nc1ccc(-c2csc(Nc3ncc(Cl)cc3Cl)n2)cc1 2325823688 AOYONRYOTHNLLC-UHFFFAOYSA-N 415.327 4.627 0 50 HJAA COc1ccc(NC(=O)Nc2nnc(-c3ccccc3Br)s2)cc1 2226780 BBLIFRFUZZMXEM-UHFFFAOYSA-N 405.277 4.620 0 50 HJAA CCOc1ccc([C@H]2C[C@@H](c3ccc(Cl)cc3Cl)Nc3nc(N)nn32)cc1 2843788 MJKAMCCBKOBPTG-DLBZAZTESA-N 404.301 4.712 0 50 HJAA Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 2844200 TXIILXBZDQONIV-UHFFFAOYSA-N 417.461 4.932 0 50 HJAA CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 2851792 SHTGHKCCRQXOKH-UHFFFAOYSA-N 416.886 4.892 0 50 HJAA CCN1CCN(C(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)CC1 4821167 QMIRDHVDMROKEC-UHFFFAOYSA-N 422.532 4.742 0 50 HJAA CCN(CC)CCSc1nnc2c3cc(C)ccc3n(CCc3ccccc3)c2n1 5050779 XPIGVMJMBIWYBG-UHFFFAOYSA-N 419.598 4.965 0 50 HJAA COc1ccc2cc(C(=O)[C@H]3CCCN(C(=O)c4sc(C)nc4C)C3)ccc2c1 11759745 BCMFRYOYWDYQBJ-IBGZPJMESA-N 408.523 4.657 0 50 HJAA CC1(C)[C@H]2CC=C(CCNC3CCN(c4cccc(NC(=O)C5CC5)c4)CC3)[C@@H]1C2 12152129 INYBYFSFHSGCTE-RDPSFJRHSA-N 407.602 4.976 0 50 HJAA Cc1cc(C)n(C[C@@H](C)NC(=O)c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)n1 12373342 BJJADISDWPVHAF-OAHLLOKOSA-N 422.916 4.704 0 50 HJAA O=C(CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1)NC(C1CC1)C1CC1 12763320 PVMFCZNPZQKHFI-UHFFFAOYSA-N 401.510 4.565 0 50 HJAA CCn1cc(-c2cc(C(F)F)c3c(C)nn(-c4ccc(C(=O)O)cc4)c3n2)c(C)n1 20603710 VIDYUULNZHTHDC-UHFFFAOYSA-N 411.412 4.557 0 50 HJAA Cc1nn2c(ncc3c(=O)n(-c4ccc(F)c(F)c4)ccc32)c1-c1cccc(Cl)c1 20717183 VGXDOTAYGPYCLO-UHFFFAOYSA-N 422.822 4.940 0 50 HJAA Cn1c([C@@H]2CCCN2C(=O)C[C@@H](c2ccsc2)n2cccc2)nc2ccccc21 263588544 VMUBZVKHKKEQBP-SFTDATJTSA-N 404.539 4.780 0 50 HJAA FC(F)(F)c1cnc2c(c1)[C@@H](NCc1ccc(COC3CCOCC3)cc1)CCC2 427537342 POMKSJLLMFCIQI-NRFANRHFSA-N 420.475 4.963 0 50 HJAA O=C(O)COc1ccc(NC(=O)CCc2ccc(-c3ccccc3)[nH]2)c2ccccc12 486046471 GWFLHAZYLWGCBZ-UHFFFAOYSA-N 414.461 4.870 0 50 HJAA Cc1ccc([C@@H](NC(=O)CCC(=O)Nc2ccc3c(c2)CCC3)c2ccncc2)cc1 670456228 FBFACIYITFFCGQ-AREMUKBSSA-N 413.521 4.503 0 50 HJAA COc1ccc(F)c2[nH]c(C(=O)N(Cc3ccc[nH]3)c3ccc(N(C)C)cc3)cc12 793731862 WZHNCFGKRNLBIX-UHFFFAOYSA-N 406.461 4.557 0 50 HJAA O=C(N[C@@H]1CC[C@@H]2C[C@@H]21)c1cc(-c2ccncc2)nc2ccc(Br)cc12 1875264802 GZBVFUBAUJLZLD-QIIPPGSGSA-N 408.299 4.588 0 50 HJAA FC(F)(F)c1cc(-c2noc(-c3ccc(Cn4cc(Cl)cn4)o3)n2)cs1 1875328459 SMFMFZRHLJZDHO-UHFFFAOYSA-N 400.769 4.975 0 50 HJAA COc1ccccc1-c1ccc(C(=O)N2CCC[C@@]3(CCc4cnc(C)nc43)C2)cc1 2356154959 QZLYSBWOACQBKQ-AREMUKBSSA-N 413.521 4.581 0 50 HJAA CCOC(=O)c1c(NC(=O)c2ccccc2Br)sc2c1CCCC2 755612 KYVJCCVEECBSTI-UHFFFAOYSA-N 408.317 4.818 0 50 HJAA COC(=O)c1ccc(COc2ccc3c(=O)c(Oc4ccccc4)coc3c2)cc1 1123940 BNASPAVIROYRFX-UHFFFAOYSA-N 402.402 4.951 0 50 HJAA Cc1ccccc1-c1nc2cc(NC(=S)NC(=O)/C=C/c3ccco3)ccc2o1 1180603 NVXNHFSVLZDOLD-PKNBQFBNSA-N 403.463 4.923 0 50 HJAA Cc1cc(OCC(=O)Nc2cc3nn(-c4ccccc4)nc3cc2C)ccc1Cl 1182364 AWJWEKVNPPIDBC-UHFFFAOYSA-N 406.873 4.708 0 50 HJAA Cc1ccc(NC(=O)Nc2nnc(SCCOc3ccc(C)cc3)s2)cc1 2824459 AWISLSKFEKXPLG-UHFFFAOYSA-N 400.529 4.970 0 50 HJAA O=C(CSc1nnc(-c2ccccc2Cl)o1)Nc1nc2ccccc2s1 2870634 MIADBHRRBKEXNG-UHFFFAOYSA-N 402.888 4.731 0 50 HJAA O=C(C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1ccco1 2890817 YWVMDOPMTIDFRD-OAQYLSRUSA-N 416.260 4.594 0 50 HJAA CCOC(=O)CCc1c(C)c2ccc(OCc3ccccc3Cl)cc2oc1=O 4046266 GOZNMJUJJBROGV-UHFFFAOYSA-N 400.858 4.830 0 50 HJAA biogenic Cc1cc(C)c2nc3s/c(=C/c4ccc(-c5cccc(Cl)c5)o4)c(=O)n3c2c1 4494334 ZPSKRBAQKKKDRT-YBFXNURJSA-N 406.894 4.987 0 50 HJAA COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1 4741891 FBRMXFHOHRHBGY-QHCPKHFHSA-N 410.477 4.973 0 50 HJAA O=C(NC[C@@H]1CCCN(Cc2ccc(-c3ccccc3Cl)o2)C1)c1cccnc1 12459029 SEDBDRCVBHKUDO-KRWDZBQOSA-N 409.917 4.637 0 50 HJAA CC[C@H](C(=O)Nc1cc(C)ccc1F)n1ccc(C(=O)Nc2cc(C)ccc2F)n1 20617402 HMVMZXFYZQBZFU-HXUWFJFHSA-N 412.440 4.620 0 50 HJAA Cc1cc(NCc2ccccn2)n2nc(C(F)(F)F)c(-c3ccc(F)cc3)c2n1 21799164 HJQOQXWVERRBOS-UHFFFAOYSA-N 401.367 4.870 0 50 HJAA O=C(CSC(=S)N1CCCCC1)N1N=C(c2ccccc2)C[C@H]1c1ccccc1 35984220 RQJXMEKZHUVQIH-NRFANRHFSA-N 423.607 4.868 0 50 HJAA Cc1ccc(CN2CC[C@H](N(C)[C@@H](C)c3cc(-c4ccccc4)[nH]n3)CCC2=O)cc1 42888399 YGMCGJPUABOFKX-NZQKXSOJSA-N 416.569 4.959 0 50 HJAA CCCc1cc(C(=O)OCC)c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3CC[C@H]2C3=C(C)C)s1 101710073 UURQRNAEFYOBCJ-ZZCKCESHSA-N 419.543 4.509 0 50 HJAA O=C(c1ccc(Oc2cccc(Cl)c2Cl)nn1)N1CCC[C@]2(CCSC2)C1 1468961648 IMEHVTSIVJPMRS-IBGZPJMESA-N 424.353 4.935 0 50 HJAA O=C(c1ccoc1)N1CCC2(CC1)OCCc1cc(-c3ccc4c(c3)OCC4)sc12 1857714543 DISXEPAVCDVOGL-UHFFFAOYSA-N 421.518 4.647 0 50 HJAA COc1cc(C(F)(F)F)ccc1C(=O)N1CCC(n2c(C)nc3ccccc32)CC1 1875255472 STKNBXIEGARIOJ-UHFFFAOYSA-N 417.431 4.849 0 50 HJAA Cc1nc(-c2ccccc2)sc1[C@H](C)NC(=O)N1C[C@H](O)C[C@@H]1C1CCCCC1 1875263363 WFVJNFQTMLWPAJ-PWIZWCRZSA-N 413.587 4.905 0 50 HJAA Cc1ccc(C)c(-n2nc(C3CCCC3)nc2CCCN(C)C(=O)c2ccncc2)c1 1875341199 KOAJZILYFKQLJE-UHFFFAOYSA-N 417.557 4.642 0 50 HJAA C[C@@H](NC(=O)Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)c1ccccc1 794501 YQCSAMUEVKCCQM-MRXNPFEDSA-N 417.896 4.594 0 50 HJAA CCOc1ccc(NC(=O)c2c(NC(=O)c3cccnc3)sc3c2CCC3)cc1 1081029 ZLWSQQPRFLYDTF-UHFFFAOYSA-N 407.495 4.535 0 50 HJAA CC1CCN(c2ccccc2NC(=O)COc2ccc(Br)cc2)CC1 1116853 MZPBQDLUPGYMPF-UHFFFAOYSA-N 403.320 4.703 0 50 HJAA CCC(=O)NC(=S)Nc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1 1124928 ZAVAAGDEIKCZCW-ONNFQVAWSA-N 422.337 4.868 0 50 HJAA CCN(CC)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(C)cc1 1476591 AFKDBTSHARUGGC-UHFFFAOYSA-N 414.962 4.857 0 50 HJAA CCc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 2243988 GMPZEBLFFWXVTL-DEOSSOPVSA-N 415.489 4.783 0 50 HJAA c1coc(Cn2c(Cc3cccs3)nnc2SCc2nc3ccccc3[nH]2)c1 2865825 QZEODLSJPUKTLH-UHFFFAOYSA-N 407.524 4.740 0 50 HJAA CCOC(=O)[C@@]1(CCCc2ccccc2)CCCN(C(=O)c2ccc(C(C)=O)cc2)C1 11771782 LIMCVFGXINWPLI-SANMLTNESA-N 421.537 4.698 0 50 HJAA COc1ccccc1CNc1ncnc2sc(C(=O)N3CCCC[C@@H]3C)c(C)c12 12079862 SRQYLVLBWLQZLE-AWEZNQCLSA-N 410.543 4.635 0 50 HJAA CC(=O)c1ccc(C(=O)NC[C@H]2Cc3cc(-c4ccccc4C(C)=O)ccc3O2)s1 14886819 JALOFFNRZJUTPO-GOSISDBHSA-N 419.502 4.554 0 50 HJAA C[C@@H](Cc1ccc(F)cc1)N1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1 19952562 PCHRHEHDKHTDKM-IBGZPJMESA-N 410.533 4.536 0 50 HJAA CC(C)(CNC(=O)c1cccc(Cn2ccnc2)c1)c1ccc(Cl)c(Cl)c1 225522675 VZDHPHVGQAUAAX-UHFFFAOYSA-N 402.325 4.946 0 50 HJAA O=C(Nc1ccc(Br)cc1)[C@@H]1[C@H]2CC[C@H]3[C@@H](CC[C@H]21)C3(Cl)Cl 239310274 IHGXONDQOAQJQW-OYQDBORRSA-N 403.147 5.244 0 50 HJAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@@H](CF)C3)c12 1438852793 XLYXQNSSJNLABT-LBPRGKRZSA-N 407.367 4.649 0 50 HJAA CCCCCn1nc(C)cc1NS(=O)(=O)c1c(C)cc(Br)cc1C 2325842128 OWNSOBBCTQRINP-UHFFFAOYSA-N 414.369 4.562 0 50 HJAA O=C(N[C@H](c1ccc(Cl)cc1)C1CCCC1)[C@@H]1CCC[C@H](N=c2cncc[nH]2)C1 2325849948 GSWJNUUQMSHSBX-CBQOVEMMSA-N 412.965 4.570 0 50 HJAA CCOC(=O)c1cc(C(=O)c2ccc(OC)c(OC)c2)n2c1ccc1cc(C)ccc12 633146 FMJHVWMDEFYFHS-UHFFFAOYSA-N 417.461 4.826 0 50 HJAA O=C1c2ccccc2C(=O)N1CCSc1ncnc2sc(-c3ccccc3)cc12 710396 UAPKFDVLWLWBSG-UHFFFAOYSA-N 417.515 4.747 0 50 HJAA CCOc1cc(-c2nnc(-c3ccc(Br)o3)o2)cc(OCC)c1OCC 994780 AYGFQGSHOFSQCL-UHFFFAOYSA-N 423.263 4.955 0 50 HJAA COc1ccc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)cc1Br 1152556 PRWCAXOQXOYCBF-YBEGLDIGSA-N 420.284 4.707 0 50 HJAA Cc1ccc(S(=O)(=O)N(CC(=O)OC2CCCCC2)c2cccc(Cl)c2)cc1 2917019 FRSLBXBHXGWOBU-UHFFFAOYSA-N 421.946 4.720 0 50 HJAA CCOc1cc(C=O)ccc1OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 4813924 VSXBEAXFAZASSO-UHFFFAOYSA-N 401.768 4.588 0 50 HJAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)[C@@H]2CC23CCC3)CC1 11665419 QWMWQITUXXZMKD-VWLOTQADSA-N 417.597 4.821 0 50 HJAA COc1cc(Cl)cc(CN[C@H](C)c2cnn(-c3ccc(F)cc3F)c2C)c1OC 11817090 BTYKGJQAOOJFFJ-GFCCVEGCSA-N 421.875 4.980 0 50 HJAA CCN(CC)[C@H]1CCN(C(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)C1 12298260 DWRRVIFLTXEXHC-IBGZPJMESA-N 411.933 4.628 0 50 HJAA CC1CCN([C@@H](CNC(=O)c2cc(-c3cccs3)on2)c2cccs2)CC1 15859992 MWZRNOQMMSUEJM-INIZCTEOSA-N 401.557 4.668 0 50 HJAA Cc1cc2nc(N3CCC(C(=O)N[C@@H]4CCc5ccccc54)CC3)nc(C)c2cc1C 20450184 MIDGNRSXVFOMEC-HSZRJFAPSA-N 414.553 4.575 0 50 HJAA COc1ccc(NC(=O)/C(=C\c2c[nH]c3ccccc23)NC(=O)c2ccccc2)cc1 22023036 LDECOSUECVYCQW-HZHRSRAPSA-N 411.461 4.586 0 50 HJAA COc1ccc(C)cc1NC(=O)N1CCC(CO)(Cc2ccc(Cl)cc2)CC1 23158669 BDTBVJFLTXLONU-UHFFFAOYSA-N 402.922 4.506 0 50 HJAA CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(Oc4ccc(Br)cc4)cc3)C(=O)[C@@H]12 101877909 CZQMVJIXOKQYHH-HAEOHBJNSA-N 424.294 4.943 0 50 HJAA O=C(COC(=O)c1cc(O)ccc1C(F)(F)F)Nc1c(Cl)cccc1Cl 225840914 RLCRANJBLFLJBO-UHFFFAOYSA-N 408.159 4.513 0 50 HJAA O=C(C[C@@H](c1cccc2ccccc12)n1cccc1)Nc1ccc2[nH]c(CO)nc2c1 263587653 JODHVTCKWSXPPH-QHCPKHFHSA-N 410.477 4.628 0 50 HJAA Cc1ccccc1S(=O)(=O)N1N=C(c2cccs2)C[C@H]1c1ccc(F)cc1 328597151 DYBLMKXOPQTEJO-SFHVURJKSA-N 400.500 4.736 0 50 HJAA O=C(c1sc2cc(C(F)(F)F)ccc2c1Cl)N1CCC[C@@H](c2cnn[nH]2)C1 1857530447 TVEGFLRCBFCIKC-SECBINFHSA-N 414.840 4.711 0 50 HJAA Cc1cnccc1-c1ccc(C(=O)NC[C@H](O)c2ccc(Cl)cc2Cl)s1 1875265386 GRRARZXTKOLBDA-INIZCTEOSA-N 407.322 4.889 0 50 HJAA C[C@@H](n1nc(-c2cccc(N(C)C)n2)nc1CCc1ccc(N(C)C)cc1)C(C)(C)C 1875347660 BGHBBYLNQNFXNZ-GOSISDBHSA-N 420.605 4.864 0 50 HJAA Nc1c(C(=O)OCc2ccc(OCc3ccc(F)cc3)cc2)ncc2ccccc12 1875354554 IVVLGUFTPWTENF-UHFFFAOYSA-N 402.425 4.892 0 50 HJAA C[C@@]1(c2c(F)cccc2F)C[C@@H]1NC(=O)/C=C/c1ccc(OCc2cccnc2)cc1 2325736232 IMNAWYKBWBCEIK-DFWKMIAUSA-N 420.459 4.798 0 50 HJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)ccc2Cl)cc1 1165636 CTUMULVMYDLGHO-UHFFFAOYSA-N 400.887 4.702 0 50 HJAA COc1ccc([C@H](NC(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccccc2)cc1 2833272 XJFOPETVCVSASX-HXUWFJFHSA-N 407.338 4.910 0 50 HJAA O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 2845836 DJFVILBDWZYTNU-UHFFFAOYSA-N 420.337 4.816 0 50 HJAA Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2c(C)cc(C)cc2C)cc1 2856138 SGRBANJZFKZRGM-UHFFFAOYSA-N 422.550 4.998 0 50 HJAA O=C(CCc1ccccc1)n1nc(NCc2ccccc2)nc1NCc1ccccc1 2890351 ZJMOAEJRXKSEIO-UHFFFAOYSA-N 411.509 4.775 0 50 HJAA Cc1oc2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2c1C(=O)OC(C)C 3656723 PPQGZKJZVGIVMQ-UHFFFAOYSA-N 424.478 4.655 0 50 HJAA C[C@@H](Cc1cc(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)on1)c1ccccc1 11782698 DNBOCEHXJHICAI-KRWDZBQOSA-N 424.928 4.798 0 50 HJAA CC1(C)C[C@@H](NCc2cc3cc4c(cc3nc2-c2ccc(F)cc2)OCO4)CCO1 12219297 RZNGQEYLYGDBJI-IBGZPJMESA-N 408.473 4.817 0 50 HJAA Clc1ccc(N2CCN(Cc3csc(-c4ccc5c(c4)OCO5)n3)CC2)cc1 13330993 MSZJWQMOMVUJBJ-UHFFFAOYSA-N 413.930 4.514 0 50 HJAA O=S(=O)(/C=C/c1ccccc1)Nc1noc(-c2ccccc2)c1Br 225743778 OYLNKPFZQFDMEM-VAWYXSNFSA-N 405.273 4.517 0 50 HJAA O=C(NCc1cccnc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 239309571 HSJXOMZEPTVVQC-LPRBYJFTSA-N 409.533 5.308 0 50 HJAA O=C(Cn1ccc2ccc(Cl)cc21)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21 263585081 DXKYBSAAJYNLCU-IXGWMPLNSA-N 423.988 4.716 0 50 HJAA biogenic CC(C)[C@@H](NC(=O)c1cc(-c2ccncc2)[nH]n1)c1nc2ccccc2n1C(C)C 334161507 CXVYQIYFMASRLK-OAQYLSRUSA-N 402.502 4.529 0 50 HJAA C[C@H](C(=O)N[C@H](C(=O)O)c1ccc(Br)cc1)[C@H](C)c1ccccc1Cl 2325876472 WLXGBBYTHZONCY-PRXAMGSTSA-N 424.722 4.784 0 50 HJAA COc1ccc(CCNc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1OC 1464474 FARWEYMPQLQEKN-UHFFFAOYSA-N 403.404 4.834 0 50 HJAA CCc1ccc(-c2cc(C(=O)NCCOC)c3cc(Br)ccc3n2)cc1 2774347 WXQMBYUPSQIDEY-UHFFFAOYSA-N 413.315 4.603 0 50 HJAA CC(=O)Nc1ccc2nc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)sc2c1 2861850 URFRXCZEUNMYSM-VIFPVBQESA-N 424.309 4.968 0 50 HJAA CCc1ccc(S(=O)(=O)Nc2cc3c(C(=O)O)c(C)oc3c3ccccc23)cc1 3237277 SYXKVCNEOYJWTR-UHFFFAOYSA-N 409.463 4.956 0 50 HJAA Cc1cccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2C)c1 4701009 ZKWJCMRTYRNAHG-UHFFFAOYSA-N 410.477 4.994 0 50 HJAA CCOc1ccccc1CN(CC1CCN(C2CCCC2)CC1)C[C@@H]1CCCO1 12750571 DVWVPFFIWTZPIH-DEOSSOPVSA-N 400.607 4.721 0 50 HJAA Cc1n[nH]c(C)c1[C@H](C)NC(=O)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1 14964272 AWILBPHOVZFOQJ-LBPRGKRZSA-N 408.889 4.903 0 50 HJAA Cc1nn(C)cc1CN1CCC[C@@H](c2[nH]ncc2-c2cccc(C(F)(F)F)c2)C1 15004887 AKLZWRKTNHVHNE-MRXNPFEDSA-N 403.452 4.517 0 50 HJAA COc1cccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2ccccc2)N2NC=NC2=N3)c1 25783709 RWQOEKGAOSICQI-RPBOFIJWSA-N 422.488 4.808 0 50 HJAA O=CN(CCCC[C@@H]1C(=O)N[C@@H]2CCCC[C@@H]2[C@H]1c1ccccc1)c1ccccc1 239309577 HSUJEVIVQKZGOF-CXSMSNRLSA-N 404.554 4.908 0 50 HJAA CN(Cc1ncc(-c2ccc(F)cc2)o1)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O 252511830 LBOHRAKBQWXCHD-YLJYHZDGSA-N 407.272 4.878 0 50 HJAA C[C@H]1Cc2cc(-c3nn(-c4ccccc4)cc3CNC(=O)c3ccccc3)ccc2O1 1775965214 XTQLCVGGULGLKJ-SFHVURJKSA-N 409.489 4.793 0 50 HJAA COC(=O)c1cc(Br)ccc1NC(=O)c1ccc(Cl)cc1Cl 942052 RXMUEOVNPBWKEK-UHFFFAOYSA-N 403.059 4.795 0 50 HJAA Cc1ccccc1NC(=O)c1ccccc1NC(=O)c1cncc(Br)c1 1109344 VICKDHHPHFCSJR-UHFFFAOYSA-N 410.271 4.657 0 50 HJAA Cc1ccc(NC(=O)c2ccc(NC(=O)[C@H]3COc4ccccc4O3)cc2)cc1Cl 1126537 PVLXSWGIHASWII-OAQYLSRUSA-N 422.868 4.679 0 50 HJAA CSc1ccc(O[C@@H]2CCCC[C@H]2NS(=O)(=O)c2ccc(Cl)cc2)cc1 1167807 CHVFSJQPSUUYIY-RTBURBONSA-N 411.976 4.730 0 50 HJAA CC1(C)C[C@@](C)(c2ccccc2)c2ccccc2N1C(=O)CSc1nnc(N)s1 1254485 HJUWPHOBLUYMNU-QFIPXVFZSA-N 424.595 4.734 0 50 HJAA Cc1cc(=O)oc2cc(NC(=O)c3ccn(COc4ccc(C(C)C)cc4)n3)ccc12 2798985 LXCAIUBMDCOPHW-UHFFFAOYSA-N 417.465 4.710 0 50 HJAA CCn1ncc(CN(C)C(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)c1C 2867720 OMKHOQROOAUWMT-UHFFFAOYSA-N 419.916 4.747 0 50 HJAA Cc1nc(NCc2c(C)nc3sccn23)sc1-c1ccn(Cc2ccccc2)n1 11784807 SWZGOKSNHUXFEF-UHFFFAOYSA-N 420.567 4.993 0 50 HJAA COCc1nn2c(ncc3c(=O)n(CCC4=CCCCC4)ccc32)c1-c1ccccc1 40396412 GWEJIESJLFMYLS-UHFFFAOYSA-N 414.509 4.748 0 50 HJAA Fc1cccc(Cl)c1[C@H]1C=C(c2ccc(Br)cc2)Nc2ncnn21 100960463 JASUPOUQOUJFDT-OAHLLOKOSA-N 405.658 4.889 0 50 HJAA CC(C)(C)c1ccc(Oc2ccc(NC(=O)[C@@H]3[C@H]4C[C@@H]5OC(=O)[C@@H]3[C@H]5C4)cc2)cc1 239412500 SUBGWVVPOYQJTR-PWWHONJESA-N 405.494 4.913 0 50 HJAA Cc1ccc(C(C)C)c(Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)c1 239425998 VOVSFTFOXZXHLQ-QDXIBXLOSA-N 413.517 5.468 0 50 HJAA CC(C)[C@H](OC[C@H]1CCCO1)C(=O)NC[C@H]1CC2c3ccccc3C1c1ccccc12 248172707 SWUFIEQSZKXKRR-CRZGMKCWSA-N 419.565 4.620 0 50 HJAA CCc1nc(C(=O)N[C@@H]2CC[C@H]3CCC[C@H]3C2)nn1-c1c(Cl)cccc1Cl 1353524050 WYNIKCRMEFAZDX-HZSPNIEDSA-N 407.345 4.835 0 50 HJAA CC(C)c1ccc(NC(=O)CSc2nnc([C@@H](C)Oc3ccccc3)n2C)cc1 1127507 SDQTWNLBUIJYIZ-MRXNPFEDSA-N 410.543 4.809 0 50 HJAA CC[C@H](C)Oc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(C)cc2)C1=O 1166844 IQLOGIAYXXZQLK-SMEDBKPVSA-N 424.522 4.847 0 50 HJAA CCCCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1ccccc1 2541831 CATAKLIHJSLCLK-UHFFFAOYSA-N 410.543 4.793 0 50 HJAA CC[C@@H]1CN(CCC(=O)N2CCC[C@@H]2c2nccs2)Cc2ccc(Cl)cc2O1 12156539 LDPZLSXXAAZIHS-QZTJIDSGSA-N 419.978 4.523 0 50 HJAA COc1cccc(-n2c(CN(C)Cc3ccc(C)o3)nnc2SCC(C)C)c1 14882734 GECRSFXCLCXOLA-UHFFFAOYSA-N 400.548 4.557 0 50 HJAA OC1(c2ccc(Cl)cc2)CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 15074128 WSMCSCCEVFIGNN-UHFFFAOYSA-N 404.297 4.527 0 50 HJAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC(=O)[C@]12C 39942672 VCWDOHJFKGOMRJ-GTJIBTHXSA-N 402.575 4.983 0 50 HJAA COc1ccccc1N1CCN(CCC(=O)c2ccc3oc4ccccc4c3c2)CC1 71784990 CDZUHAREOQMHRR-UHFFFAOYSA-N 414.505 4.990 0 50 HJAA CCN(CC)CC[C@@]1(c2ccc(Cl)cc2)C(=O)N(N(C)C)c2cc(Cl)ccc21 96027478 UOTQOETZKKFZPL-QFIPXVFZSA-N 420.384 4.835 0 50 HJAA C[Si](c1ccccc1)(c1ccccc1)c1c(Cl)c(Cl)nc(Cl)c1Cl 169816027 HNSUWZXCAFNCHD-UHFFFAOYSA-N 413.207 4.795 0 50 HJAA FC(F)(F)c1ccccc1[C@H]1CN(c2nccc(Oc3ccccc3)n2)CCO1 432830958 SPYRWOHYYXSNGA-GOSISDBHSA-N 401.388 4.866 0 50 HJAA O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Oc2ccncc2)c(Cl)c1 1875257084 OQZDQRAZBSOSIC-KRWDZBQOSA-N 417.292 4.514 0 50 HJAA O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2cccnc2)nc2c(Cl)cccc12 1073396 ULOWXIHRMJHWPF-UHFFFAOYSA-N 417.852 4.609 0 50 HJAA COC(=O)c1c(NC(=O)CCCOc2ccccc2C)sc2c1CC[C@@H](C)C2 1772513 QJWZZUYVYMWAKQ-CQSZACIVSA-N 401.528 4.766 0 50 HJAA COc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)c(Cl)c1Cl 2855463 XQGBCBBNTBCDLV-UHFFFAOYSA-N 400.205 4.822 0 50 HJAA CCN1CCC[C@H]1CNC(=O)CCC1CCN(Cc2ccccc2-c2ccco2)CC1 12297458 ALBRAEJUCWPUBU-QHCPKHFHSA-N 423.601 4.539 0 50 HJAA CN(Cc1c[nH]nc1-c1ccccc1)C[C@@H]1CCCN(CCc2ccc(F)cc2)C1 12304915 GQHMAXASOPVKLB-NRFANRHFSA-N 406.549 4.602 0 50 HJAA O=C([C@H]1CCCN(c2ccccn2)C1)N(Cc1ccc(OCC2CCC2)cc1)C1CC1 14999524 VFINBSKNUBMBDK-QFIPXVFZSA-N 419.569 4.668 0 50 HJAA COc1cc(OC)c(NC(=O)Nc2ccc(Nc3ccc(C)nn3)cc2)cc1Cl 65363539 YKWOJRSVIFOLRJ-UHFFFAOYSA-N 413.865 4.843 0 50 HJAA Cc1cccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(Cl)cc3)C2=O)c1 136068008 CZNJUCWEUUULRC-FDFHNCONSA-N 418.880 4.700 0 50 HJAA 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]3C[C@@H](O)[C@]12C 253497501 ZHUOOEGSSFNTNP-GXAIQOLJSA-N 406.607 4.566 0 50 HJAA O=C(c1ccc(-c2noc(C(F)F)n2)cc1)N(Cc1cccs1)C[C@@H]1CCCO1 328596369 KNGWSENPQVXWPX-HNNXBMFYSA-N 419.453 4.557 0 50 HJAA CC[C@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)c1cc(Cl)nc(Cl)c1 764350676 OUJRSFBDLZKQMY-ZDUSSCGKSA-N 408.329 4.885 0 50 HJAA CCOC(=O)c1c(C)oc2c(Cl)cc(NS(=O)(=O)c3ccc(C)cc3)cc12 944069 AONJBERNEMTIEG-UHFFFAOYSA-N 407.875 4.681 0 50 HJAA CC(C)C[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N1C(=O)c2ccccc2C1=O 951404 JMTIWIFBNFXEQT-KRWDZBQOSA-N 405.281 4.643 0 50 HJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccccc3)ccc2C)c(C)c1 1073054 NODQZEHFXYHVCL-IBGZPJMESA-N 422.550 4.904 0 50 HJAA Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)ccc1C 1116454 YMLPFYWRWMPYFI-GOSISDBHSA-N 408.523 4.595 0 50 HJAA CCOc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)cc1 1131338 JRHXSYBDVSDBQC-VWLOTQADSA-N 417.505 4.890 0 50 HJAA CC[C@@H](C)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1 1153242 HNMDQHXVUXLAQG-GDBMZVCRSA-N 415.331 4.954 0 50 HJAA COc1ccc([C@@H]2C3=C(N=C4NC=NN42)c2ccccc2O[C@@H]3c2cccs2)cc1 2246399 XSLOKBZZFFRAOL-FGZHOGPDSA-N 414.490 4.561 0 50 HJAA O=C(Nc1ccc(F)cc1)c1ccn(COc2ccc(Cl)cc2Br)n1 2795398 JBLZHAIHKSDAFS-UHFFFAOYSA-N 424.657 4.727 0 50 HJAA CSc1nnc2c(n1)O[C@@H](c1cccs1)Nc1ccc(Br)cc1-2 2978095 VVONWUOEZOBLRD-ZDUSSCGKSA-N 407.318 4.588 0 50 HJAA CCCN1CCc2c(sc(NC(=S)Nc3ccccc3)c2C(=O)OCC)C1 4817138 FLIYPTCLHYBSSA-UHFFFAOYSA-N 403.573 4.502 0 50 HJAA CN(Cc1ccccc1)C[C@@H](O)COc1ccc(CNCc2ccc(Cl)cc2)cc1 12314790 ZUOQTBUTCOYDFC-XMMPIXPASA-N 424.972 4.502 0 50 HJAA Cn1cc(CN(CCO)Cc2cccs2)c(-c2ccc(Oc3ccccc3)cc2)n1 12704629 TVQIVYHIHQUNEO-UHFFFAOYSA-N 419.550 4.935 0 50 HJAA c1ccc(CN2CCN(CCOCCOc3ccccc3-c3ccccc3)CC2)cc1 20500142 KTJFSNZMMFRYOH-UHFFFAOYSA-N 416.565 4.567 0 50 HJAA CCOc1ccccc1-c1nc(CN2CCC[C@H](C(=O)c3cccnc3)C2)c(C)o1 20539966 SAOODQBQXCYFRJ-IBGZPJMESA-N 405.498 4.539 0 50 HJAA COc1ccc(-c2nc3cc(C)ccc3cc2CN2CCC(OC)CC2)cc1OC 72425077 NBZZRUPTBXVSEB-UHFFFAOYSA-N 406.526 4.838 0 50 HJAA Cc1c([C@@H](C)NCc2ccc(Oc3ncccn3)cc2)cnn1-c1cccc(F)c1 82039288 WCEMBQUPXOCUGL-MRXNPFEDSA-N 403.461 4.753 0 50 HJAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cccc(OC)c2OC)cc1 245246052 GSLYBNOVVGWYFI-OFVILXPXSA-N 416.477 4.955 0 50 HJAA C1=CSC(=c2c3[nH]s[nH]c3c(=C3SC=CS3)c3[nH]s[nH]c23)S1 263618832 VSVUETUFDIWUGS-UHFFFAOYSA-N 400.626 4.587 0 50 HJAA O=C(CCC1CCCCC1)N1CCC(n2c([C@@H]3CCCO3)nc3cccnc32)CC1 299759834 NXENAOIUSQYOLQ-NRFANRHFSA-N 410.562 4.807 0 50 HJAA COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2S(=O)(=O)c2ccccc2C)cc1 328597661 IOIKHOHXVSQJOJ-QHCPKHFHSA-N 420.534 4.852 0 50 HJAA O=C(Cn1ccc2c(Cl)cccc21)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21 409414807 OROIUTBKLTUJOL-NVNZTLJMSA-N 423.988 4.716 0 50 HJAA biogenic Cc1c([C@H](C)NCCCc2nc(-c3ccncc3)cs2)cnn1-c1ccccc1 772981909 HDHQSARGFPSLFV-KRWDZBQOSA-N 403.555 4.983 0 50 HJAA COc1ccc(-n2cccn2)c(CN2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@H]32)c1 952986895 BMQOEPPRYUVPAI-SKBVVQJISA-N 417.553 4.533 0 50 HJAA O=C(Nc1cccc(Nc2ccccc2)c1)[C@@H](Cc1ccccc1)N1CCCOC1=O 1875258458 KQHVUKJPXLEXQV-HSZRJFAPSA-N 415.493 4.822 0 50 HJAA C[C@@H]1CN(C(=O)c2cnc(C(F)(F)F)s2)Cc2cc(Br)ccc21 2325828361 FJLYOAXIKYDVNV-MRVPVSSYSA-N 405.239 4.684 0 50 HJAA COc1ccc(Br)cc1[C@H](N)C(=O)Nc1cc(C)c(C2CC2)cc1Cl 2325861222 JRBIMUMRSPSAEF-SFHVURJKSA-N 423.738 4.935 0 50 HJAA Fc1cc2c(cc1F)CN(c1nc3ccccc3c(=NCc3ccccc3)[nH]1)CC2 2325866214 DLQZHWRALDIXTL-UHFFFAOYSA-N 402.448 4.505 0 50 HJAA CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1cc2cccc(OC)c2o1 1061371 IBUFVSFOWYKHDT-UHFFFAOYSA-N 423.494 4.703 0 50 HJAA COc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3cccc(F)c3)nc2c1 1171328 MGIWCYHGKHCFDM-UHFFFAOYSA-N 421.453 4.769 0 50 HJAA COc1cc(C(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc(OC)c1OC 1191184 YTPVLLOBCQQBHT-OAQYLSRUSA-N 416.477 4.704 0 50 HJAA O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(NC(=O)c2ccco2)cc1 1212901 RTTFPISYEUBMOY-UHFFFAOYSA-N 405.237 4.856 0 50 HJAA CSc1ccc([C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)OC3)cc1 1430551 MLNZWRGHQGMKTJ-INIZCTEOSA-N 419.424 4.759 0 50 HJAA O=C(O)C[C@H](Cc1ccsc1)NC(=O)OCC1c2ccccc2-c2ccccc21 2575671 LLLVDBJEAPYRRR-INIZCTEOSA-N 407.491 4.673 0 50 HJAA O=C(CCC(=O)OCC(=O)c1ccccc1)Nc1ccc(Oc2ccccc2)cc1 2847732 QYXAPUGVKOPFRC-UHFFFAOYSA-N 403.434 4.624 0 50 HJAA CC1(CCC(=O)N(CC2CCN(Cc3ccccc3F)CC2)C[C@H]2CCCO2)CC1 11934901 GJLBZXJIXOZYCH-JOCHJYFZSA-N 416.581 4.626 0 50 HJAA Cc1noc(C)c1CCC(=O)N[C@@H](C)c1cnn(-c2cccc3ccccc23)c1C 12441136 DGCUFJLGADDIBV-HNNXBMFYSA-N 402.498 4.749 0 50 HJAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)C1CCN(C(=O)c2ccco2)CC1 14963907 YKSRKJUSJUWRIE-UHFFFAOYSA-N 413.477 4.919 0 50 HJAA O=C(NC1CCN(CC2CC2)CC1)c1csc(-c2ccc(Cl)cc2Cl)n1 195711818 YTRXIWCQQHIZFP-UHFFFAOYSA-N 410.370 4.721 0 50 HJAA COc1ccc([C@@H](NC(=O)CNc2cccc(COC(C)(C)C)c2C)C2CC2)cc1 475177411 OVDWHBQRDOBDKR-DEOSSOPVSA-N 410.558 4.998 0 50 HJAA CC[C@H](NC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1)[C@H](O)c1ccccc1F 2325747321 QKKFMCVGYYLFJE-JLTHKEPISA-N 424.447 4.794 0 50 HJAA CCOC(=O)c1c(NC(=O)COc2cc(Cl)ccc2Cl)sc(C)c1C 715628 ZMVHVTUCVNBSNS-UHFFFAOYSA-N 402.299 4.866 0 50 HJAA CCOC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc2c1CC[C@H](CC)C2 997404 HKJQCPSXJQMVQW-ZDUSSCGKSA-N 417.527 4.709 0 50 HJAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc2c(c1)OCCO2 997466 UERYULOJZLCCJL-UHFFFAOYSA-N 405.237 4.980 0 50 HJAA O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCC3)c1ccccc1 1059681 IJNAPAIUEAGTBF-UHFFFAOYSA-N 422.531 4.563 0 50 HJAA O=C(CSc1nc2ccccc2c(=O)n1CCc1ccccc1)c1ccc(F)cc1 1124176 GLZTZYKQWHRQOU-UHFFFAOYSA-N 418.493 4.753 0 50 HJAA CCc1cccc(CC)c1NC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 1153245 YZCXIUXJHJBUKE-MRXNPFEDSA-N 415.331 4.566 0 50 HJAA CCc1ccc([C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)OC3)cc1 1429642 BPJQOLNEWVKZRT-KRWDZBQOSA-N 401.384 4.599 0 50 HJAA COc1ccc(C(=O)Nc2cccnc2)cc1COc1ccccc1Br 7077782 PXZPQMHSDNNHND-UHFFFAOYSA-N 413.271 4.684 0 50 HJAA O=C(NCc1ccc(-c2nc3ncccc3o2)cc1)c1ccccc1Br 7389325 ZQVUACPDLGAFGV-UHFFFAOYSA-N 408.255 4.582 0 50 HJAA Cc1c(C)n(Cc2ccncc2)c2ncn3nc(-c4ccc5ccccc5c4O)nc3c12 9341016 LWNFFDMILQACHZ-UHFFFAOYSA-N 420.476 4.665 0 50 HJAA COc1cccc(NC(=O)CCC2CCN(Cc3csc(C(C)=O)c3)CC2)c1 12471265 ORGHIMXMVVRKPQ-UHFFFAOYSA-N 400.544 4.590 0 50 HJAA Cc1cccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)c1 12577268 VSHWBUCBWJKYDM-UHFFFAOYSA-N 416.569 4.990 0 50 HJAA CCc1c(C)sc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c1C(=O)NC1CCCCC1 17092396 DUDOEVGSSAZMIO-DLBZAZTESA-N 420.575 4.511 0 50 HJAA CCOc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19720807 HETVXAOXTDUYDJ-UHFFFAOYSA-N 400.522 4.633 0 50 HJAA N=C1NC(=O)/C(=C\c2cc(Br)c(Sc3ccc(Cl)cc3)o2)S1 23128357 JLUXBHVRIJGJSL-IZZDOVSWSA-N 415.721 4.985 0 50 HJAA c1ccc(-n2cc(CN(CC3CCN(C4CCCC4)CC3)C[C@@H]3CCCO3)cn2)cc1 23153291 ANBLQTJGLRHWRV-SANMLTNESA-N 422.617 4.508 0 50 HJAA O=C(N[C@@H]1CCCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)C1)c1cc2ccccc2[nH]1 169753361 QONMECBPDKJOQW-GOSISDBHSA-N 419.916 4.610 0 50 HJAA c1ccc(-c2ccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1 169810871 KIKBAQXCRQQWGH-UHFFFAOYSA-N 412.608 4.731 0 50 HJAA COc1cccc(N[C@H](CNC(=O)[C@@H]2C[C@@H]2c2ccccc2F)c2ccccc2)c1 170599976 FAKVRPOMLUOVKX-CQOQZXRMSA-N 404.485 4.907 0 50 HJAA CC[C@H]1CCCN(C(=O)c2csc3c2CCN(Cc2c(C)noc2C)C3)CC1 426428975 OEPPTNQWOKVXAG-KRWDZBQOSA-N 401.576 4.564 0 50 HJAA O=C(c1ccc(CSc2ccccc2)o1)N1CCC[C@H](OCc2ccccn2)C1 1506408095 VHFMWEADDVGPMZ-IBGZPJMESA-N 408.523 4.788 0 50 HJAA Nc1c(C(=O)c2ccc3c(c2)OCO3)sc2nc(C3CC3)cc(C(F)(F)F)c12 804092 ONKLLGQNNOLFRK-UHFFFAOYSA-N 406.385 4.734 0 50 HJAA CC[C@@H](Sc1nnc(-c2ccc(C)c(Cl)c2)n1CC)C(=O)Nc1nccs1 1114687 RKFGVXCCBQBWQX-CQSZACIVSA-N 421.979 4.893 0 50 HJAA COc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)c(Cl)c1Cl 1131630 IRVNZBPBXWUEQA-UHFFFAOYSA-N 400.205 4.822 0 50 HJAA Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)c(C)c1 1158089 YXHMXOPVSXRAKF-UHFFFAOYSA-N 404.495 4.791 0 50 HJAA O=C(/C=C/c1ccccc1)Nc1cc(NC(=O)/C=C/c2ccccc2)cc(C(=O)O)c1 1233561 VQQRONMQSLHUDQ-PHEQNACWSA-N 412.445 4.689 0 50 HJAA COc1ccc(-c2noc(-c3ccccc3C(=O)Nc3ccccc3)n2)cc1OC 2419442 UXNTXYWKDFFKTB-UHFFFAOYSA-N 401.422 4.673 0 50 HJAA Cc1sc2nc(SCc3nnc(Nc4ccccc4)s3)nc(N)c2c1C 2694887 ARTKYHPYHOKIQS-UHFFFAOYSA-N 400.558 4.778 0 50 HJAA C[C@H]1CC[C@@H](C)CN1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccccc1)N2 4164897 SJUIOMIHNPPKAB-KKBFJZEXSA-N 406.452 4.804 0 50 HJAA Cc1ccc(Cn2ccnc2SCC(=O)Nc2ccccc2C(F)(F)F)cc1 4248771 VXAZHJLGFCJGSP-UHFFFAOYSA-N 405.445 4.989 0 50 HJAA COc1ccc(-c2cc(C(F)(F)F)nc(-n3nc(C(F)(F)F)cc3C)n2)cc1 4881445 DIENRGIVMMTXED-UHFFFAOYSA-N 402.298 4.684 0 50 HJAA CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccc(Cl)c2Cl)NC(=S)N1 5008650 HFKKJPFEYHMREB-MRXNPFEDSA-N 410.301 4.564 0 50 HJAA COc1ccc(-c2cc([C@H]3CCCCCN3C(=O)CSc3ccncc3)on2)cc1 12088735 SMUQGMAAJHNXFT-OAQYLSRUSA-N 423.538 4.981 0 50 HJAA O=C(Nc1ccc(Oc2cccnc2)cc1)C1CCN(Cc2ccccc2F)CC1 12304947 JKXZDNXNWDQBHT-UHFFFAOYSA-N 405.473 4.864 0 50 HJAA Cc1c([C@H](C)NCc2ccc(Oc3ncccn3)cc2)cnn1-c1ccc(F)cc1F 12579499 FQLGWIUJWVPYMJ-HNNXBMFYSA-N 421.451 4.892 0 50 HJAA Cc1cc(C)cc(CCC(=O)N2CCC[C@@H](CCC(=O)NCc3ccccc3F)C2)c1 12582703 IQFHCRLGSQSQLP-NRFANRHFSA-N 424.560 4.710 0 50 HJAA CC(C)CN1CCC([C@@H](Cc2ccccc2Cl)N(C)C(=O)c2ccco2)CC1 14979133 HZKGACZSZIMMQO-OAQYLSRUSA-N 402.966 4.984 0 50 HJAA CC(=O)c1ccc(C(=O)N2CCC[C@H](C(=O)c3ccc4c5c(cccc35)CC4)C2)s1 15063340 IXXIQPOHBZWBRK-SFHVURJKSA-N 417.530 4.938 0 50 HJAA CSc1ncccc1C(=O)N1CCC[C@@H](C(=O)c2cccc(C(F)(F)F)c2)C1 15077373 SZVSHNPCVXGDPR-CQSZACIVSA-N 408.445 4.557 0 50 HJAA Cc1nn(-c2ccc(F)cc2)c(C)c1CNCc1c[nH]nc1-c1ccc(F)cc1F 20780530 DSZNPROEAQXCEV-UHFFFAOYSA-N 411.431 4.586 0 50 HJAA COc1cc(-c2c(OC)cccc2OC)cc2c1OCCN(Cc1ccc(F)cc1)C2 64024252 LXOHVHYPJGYUPA-UHFFFAOYSA-N 423.484 4.913 0 50 HJAA CCOc1ccc(OCC)c(Nc2ncncc2-c2nc(-c3ccccc3)no2)c1 169776354 GBPBPYLXNPZDFR-UHFFFAOYSA-N 403.442 4.735 0 50 HJAA CCN1c2cc(C(=O)NCc3ccc(SC)cc3)ccc2C(=O)N2CCCCC[C@@H]21 169780749 BTYCKKIXRRBGBR-JOCHJYFZSA-N 423.582 4.521 0 50 HJAA Cc1ccccc1N1O[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@H]1c1cccs1 238924101 QZCDVQBDBIBHHP-ZCNNSNEGSA-N 424.909 4.761 0 50 HJAA CCc1cc(=O)n2nc(N(C)[C@H]3CCC[C@H]3c3ccc(C(F)(F)F)cc3)sc2n1 252477820 VWSRLLYAALTCNK-HOTGVXAUSA-N 422.476 4.505 0 50 HJAA O=C1C[C@@H](c2cccnc2)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1 253413853 VVWFFNXZRDYJPX-HNNXBMFYSA-N 419.820 4.655 0 50 HJAA biogenic O=C(N[C@@H](CCO)c1cccs1)c1ccccc1-c1ncc(-c2ccccc2)o1 768866502 JFHAWMZVHFKSPZ-IBGZPJMESA-N 404.491 4.924 0 50 HJAA Cc1oc(-c2ccccc2)cc1C(=O)N[C@H](C)C(=O)Nc1cccc(N2CCCC2)c1 1352011306 QVLRMPXCMIOBBU-QGZVFWFLSA-N 417.509 4.612 0 50 HJAA C[C@@H]1CC[C@@H]2N(C[C@@H]3[C@H](CC[C@H]4[C@@H]5CC=C6C[C@H](O)CC[C@@]6(C)[C@H]5C[C@H]43)[C@]2(C)O)C1 1848443758 YRLBRLSLZIRTGX-UGPTZCADSA-N 413.646 4.627 0 50 HJAA CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Oc3cc(C)cc(C)c3)cc2)cc1 992678 IUMNTPNGSKKARN-UHFFFAOYSA-N 410.495 4.855 0 50 HJAA C[C@H]1CCc2c(sc3ncn4nc(Cn5nc(C(F)F)cc5C(F)F)nc4c23)C1 2789552 QCOCTVUTAKLGPX-QMMMGPOBSA-N 424.427 4.584 0 50 HJAA Cc1ccc(OCC(=O)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)cc1C 2842018 NDTQZGGRMKOEBH-UHFFFAOYSA-N 406.873 4.708 0 50 HJAA COc1ccc(C(=O)[C@@H](C)Oc2ccc(NC(=O)c3cccc(OC)c3)cc2)cc1 2845935 UHADZISXBIZLGO-MRXNPFEDSA-N 405.450 4.606 0 50 HJAA Cc1ccc(C)c(S(=O)(=O)Nc2ccc(OC(=O)c3ccc(Cl)cc3)cc2)c1 2954986 BWGOEXGKSCWNIO-UHFFFAOYSA-N 415.898 4.977 0 50 HJAA CCc1cc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccc(OC)cc2F)no1 11813084 RBSDWGCZNUOETF-HSZRJFAPSA-N 419.456 4.654 0 50 HJAA Clc1ccccc1-c1ccc(CN2CCc3nnc(-c4ccccc4)n3CC2)o1 15006769 NVYXTIZHNBZYHP-UHFFFAOYSA-N 404.901 4.917 0 50 HJAA c1nc(NC2CCCCC2)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CCCC4 18106935 OPQSLQLFRYHLJR-UHFFFAOYSA-N 423.586 4.700 0 50 HJAA O=C1Nc2c(sc3nc(-c4ccccc4)cc(C(F)(F)F)c23)C(=O)N2CCC[C@@H]12 65363152 HVRMQHGBMZBXPA-ZDUSSCGKSA-N 417.412 4.539 0 50 HJAA Cc1nn(C)c(C)c1[C@@H](NC(=O)CCCOc1cccc2ccccc12)C(F)(F)F 471137384 PMZOLSURSUQEBY-OAQYLSRUSA-N 419.447 4.769 0 50 HJAA Cc1ccc(C)c(NC(=O)[C@H](OC(=O)c2c(F)cc(O)cc2F)c2ccccc2)c1 735950603 PRMOSUWFEAOIFB-OAQYLSRUSA-N 411.404 4.824 0 50 HJAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1csc(C)c1-c1ccccc1 1054362 XRDUGBAYZGEBRL-UHFFFAOYSA-N 411.479 4.780 0 50 HJAA O=C(NCc1ccccc1)c1cccc(NC(=S)NCc2ccc(Cl)cc2)c1 2858390 YITWIVNPXKQLQN-UHFFFAOYSA-N 409.942 4.757 0 50 HJAA CCCOc1ccc(C(=O)NC(=S)Nc2cc(NC(=O)CC)ccc2Cl)cc1 2886318 IWMWXCRPGDJOPH-UHFFFAOYSA-N 419.934 4.604 0 50 HJAA Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)COc1ccc(Cl)cc1C 2970750 VUXOZBPNVLQCFJ-UHFFFAOYSA-N 406.873 4.708 0 50 HJAA CCCCSc1nnc2c(n1)O[C@@H](c1cccc(C)n1)N(C(C)=O)c1ccccc1-2 5102437 LXQOCQRNDBICML-NRFANRHFSA-N 421.526 4.578 0 50 HJAA CC(C)=CCC[C@H](C)CN1CCC([C@@]2(C)NC(=O)N(Cc3ccsc3)C2=O)CC1 11982353 GLEJYVCCZFESKV-FDDCHVKYSA-N 417.619 4.653 0 50 HJAA CN(C(=O)c1csc(Cc2ccccc2)n1)[C@H]1CCCN(CCc2ccccc2)C1 12300360 XZNNXAOVIBNUDG-QFIPXVFZSA-N 419.594 4.513 0 50 HJAA COc1ccc2cc(C(=O)[C@@H]3CCCN(C(=O)c4ccnc(Cl)c4)C3)ccc2c1 12315376 DAVBOXCOOAJWFT-LJQANCHMSA-N 408.885 4.632 0 50 HJAA O=C(NC[C@H]1CCCN(C(=O)CCCc2ccccc2)C1)c1cccc2ccccc12 12458335 QBRUQPXSULHVEP-JOCHJYFZSA-N 414.549 4.831 0 50 HJAA COc1cccc(-c2ccc(NC(=O)[C@H]3CCCN(Cc4nccs4)C3)cc2)c1 12751224 JXWYFCGYXGVDBU-IBGZPJMESA-N 407.539 4.669 0 50 HJAA Cc1cc(C(=O)Nn2c(=S)[nH]c3sc4c(c3c2=O)CCCCCC4)cs1 17083257 LTRNHZYTOVERJP-UHFFFAOYSA-N 405.570 4.533 0 50 HJAA Cc1nc2sccn2c1CN(C)C[C@@H]1CCCN(CCc2ccc(Cl)cc2)C1 19217606 WNCXFWSJOFIDDA-IBGZPJMESA-N 417.022 4.744 0 50 HJAA CCn1cc(-c2cc(C(=O)N3CCC[C@@H]3c3nccs3)c3ccccc3n2)cn1 63845223 GQOGDGFSVFVRAN-HXUWFJFHSA-N 403.511 4.552 0 50 HJAA CC(C)(C)OC(=O)Nc1ccncc1C(=O)Nc1ccc(NC(=O)c2ccco2)cc1 170602124 MYKBVSITBXGZII-UHFFFAOYSA-N 422.441 4.526 0 50 HJAA FC(F)(F)c1cnc(SCCn2nnnc2-c2ccccc2Cl)c(Cl)c1 263639655 CCVYOEPPBMYGTR-UHFFFAOYSA-N 420.247 4.853 0 50 HJAA Cc1cc(C(=O)NC[C@H](C)c2nc3ccccc3o2)c2cc(Br)ccc2n1 746562510 ITIVOTHEKFWEPL-LBPRGKRZSA-N 424.298 4.980 0 50 HJAA O=C(NCCC1(CO)CCC1)Nc1ncc(Cc2cccc(Cl)c2Cl)s1 1465163009 KCWABAFICLTINO-UHFFFAOYSA-N 414.358 4.715 0 50 HJAA Cc1c(C(=O)CN2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)c2ccccc2n1C 1775973903 OYOLLDHWLPDPDG-VDEOUVHESA-N 417.597 4.564 0 50 HJAA COc1cccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2cccs2)c1 635803 MCAJAZHGTAIUBK-VXKWHMMOSA-N 414.490 4.561 0 50 HJAA Cc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ncccc4o3)ccc2C)c(C)c1 1105212 VEYIZHOYRRWAMO-UHFFFAOYSA-N 416.506 4.942 0 50 HJAA CCOC(=O)c1c(NC(=O)COc2c(C)cc(C)cc2C)sc2c1CCCC2 1171995 IYAIFQSJEYJXFE-UHFFFAOYSA-N 401.528 4.746 0 50 HJAA CCOc1ccc(C(=O)Nc2ccc(I)cc2)cc1Cl 1188886 LMBPMUGCTQQPJN-UHFFFAOYSA-N 401.631 4.596 0 50 HJAA CC1=CC(C)(C)N(C(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)c2c(C)cc(C)cc21 2290367 FWOUEGMYDINJQC-QGZVFWFLSA-N 402.494 4.517 0 50 HJAA Cc1ccc(-c2csc(NC(=O)COc3c(F)c(F)c(F)c(F)c3F)n2)cc1 2742601 PPASIWCLQVBJHQ-UHFFFAOYSA-N 414.355 4.832 0 50 HJAA COc1ccc(CC(=O)Nc2ccc(-c3noc(-c4ccccc4OC)n3)cc2)cc1 2847263 SIDILBUGJMJEAP-UHFFFAOYSA-N 415.449 4.602 0 50 HJAA O=S(=O)(Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(Br)cc1 2850402 BTKJCIHUDMHWAG-UHFFFAOYSA-N 414.630 4.922 0 50 HJAA CCc1ccc(N2C3=[N+](CCCCC3)C[C@]2(O)c2ccc(OC(F)F)cc2)cc1 4528604 QRVSLTHNOHHJDX-QHCPKHFHSA-N 401.477 4.501 0 50 HJAA CCOC(=O)c1c(-c2cccc(C)c2)csc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 4647125 LEEADSBKBGVHNS-HZPDHXFCSA-N 413.495 4.506 0 50 HJAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2cccc(C(C)=O)c2)CC1 11999442 IQKRQTUTTKSUCU-UHFFFAOYSA-N 413.945 4.931 0 50 HJAA CC(C)C(=O)NCCc1nc2ccccc2n1CCCCOc1ccc(Cl)cc1 12381920 VKIQMMYNJPSOQQ-UHFFFAOYSA-N 413.949 4.864 0 50 HJAA Cc1ccc(NC(=O)c2c(NC(=O)C[C@H](C)CC(=O)O)sc3c2CCCC3)cc1 17090006 HJBOULQXTXZTEH-AWEZNQCLSA-N 414.527 4.627 0 50 HJAA COc1ccc(-n2cc(CNCCc3ccncc3)c(-c3ccccc3Cl)n2)cc1 19606664 DBRFIJDPAPFYOG-UHFFFAOYSA-N 418.928 4.929 0 50 HJAA Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccs2)C1=O 136402683 BSNNENDIYSJYIY-SLFFLAALSA-N 424.909 4.761 0 50 HJAA CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 253612522 UVOTXHBDYFWIBF-ZLDRXPSISA-N 416.558 4.629 0 50 HJAA Cc1cnc(O)n1-c1cccc(C(=O)N2CCC[C@@H]2Cc2cccc3ccccc23)c1 1875252550 JKRDLODJXXFNDA-JOCHJYFZSA-N 411.505 4.887 0 50 HJAA CCc1nc2sc(C)cn2c1C(=O)Nc1c2c(nn1-c1ccccc1C)CCC2 2325862224 NGNODWISPWSIPR-UHFFFAOYSA-N 405.527 4.502 0 50 HJAA Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1ccc2c(c1)OCO2 667700 SRWSLCDIWNOLEF-UHFFFAOYSA-N 418.280 4.836 0 50 HJAA COCc1cc(C)nc2sc([C@@H](O)c3ccccc3)c(NC(=O)c3ccco3)c12 719306 JICJGYSOGQXTHB-IBGZPJMESA-N 408.479 4.678 0 50 HJAA CCOc1ccccc1NC(=O)c1ccc(C(=O)Nc2ccccc2OCC)cc1 1230617 DAWOATLOAMSVCV-UHFFFAOYSA-N 404.466 4.989 0 50 HJAA O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=S)N1Cc1ccccc1 2091375 KQHVBWOSAYSHTI-UPVQGACJSA-N 423.541 4.811 0 50 HJAA biogenic COCCn1c(Cc2ccccc2)nnc1SCc1ccc(Br)cc1 2838536 KTLVXADGTXZHNV-UHFFFAOYSA-N 418.360 4.570 0 50 HJAA COC(=O)[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C12CC3CC(CC(C3)C1)C2 4006240 UUKVADWQYFXELR-WMHJFFNYSA-N 417.549 4.693 0 50 HJAA biogenic Cc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccnc(Cl)c2)n1 11844648 HOCCLOOCDDBDBD-JOCHJYFZSA-N 402.885 4.708 0 50 HJAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2cnn(C(C)C)c2)CC1 12299629 RJPCLWLBKBWXLK-UHFFFAOYSA-N 403.954 4.505 0 50 HJAA COCCN(C/C=C/c1ccccc1)C[C@@H]1CCCN(C2Cc3ccccc3C2)C1 12385785 ITAFMYYMYFVNGJ-IWXKUNQBSA-N 404.598 4.528 0 50 HJAA COc1ccc2c(c1)C=C(CN1CCC[C@@H](CCC(=O)Nc3ccccc3F)C1)CO2 14973535 LHRNWZZRRVWLJQ-SFHVURJKSA-N 424.516 4.741 0 50 HJAA Cc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(Cc3ccc4c(c3)OCCO4)C2)n1 23128757 CLTIPXJEAUYNHR-HXUWFJFHSA-N 419.500 4.742 0 50 HJAA COCc1nn2c(ncc3c(=O)n([C@@H]4CCCC[C@@H]4C)ccc32)c1-c1ccccc1 40396426 RNTKTLZNRUKPPH-OXJNMPFZSA-N 402.498 4.609 0 50 HJAA c1cncc(CN(Cc2ccc3nsnc3c2)CC2CCN(C3CCCC3)CC2)c1 55132705 FRFMUEICCZWMNX-UHFFFAOYSA-N 421.614 4.743 0 50 HJAA Clc1ccc([C@@H]2Cn3nnc(-c4nc(-c5cccc(Cl)c5)no4)c3CO2)cc1 169759051 UGPJTPRBLJKXFD-INIZCTEOSA-N 414.252 4.573 0 50 HJAA Cc1nc(-c2cccc(NC(=O)N3C[C@H](c4ccccc4)[C@@H]4CCCC[C@H]43)c2)n[nH]1 486543878 YBKNVLQBTMVTNR-BHDDXSALSA-N 401.514 4.970 0 50 HJAA CC[C@H](C)NC(=O)c1cccc(CNc2nc(-c3cc(F)cc(F)c3)ns2)c1 1472659840 XSDVOPRICHPJDJ-LBPRGKRZSA-N 402.470 4.624 0 50 HJAA O=C(Nc1ccccc1-c1nc2ccc(Cl)cc2[nH]1)c1cc(C2CCNCC2)no1 2325860572 LVFAKNRDLKZZKK-UHFFFAOYSA-N 421.888 4.591 0 50 HJAA Cc1cccc(F)c1C(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCCN1[C@H]2Cc1cccc(F)c1 2356159185 PRKIAYFTZXDLRX-SHBJFUFKSA-N 424.535 4.831 0 50 HJAA Cc1ccc(-n2c(Cc3ccccc3)nc3c(cnn3-c3ccccc3)c2=O)cc1C 751918 DVXNYVCDNNZONB-UHFFFAOYSA-N 406.489 4.779 0 50 HJAA COc1ccc(CNC(=O)CSc2nc3cc(C(F)(F)F)ccc3s2)cc1 1013267 ZDGROEWWGHJLRR-UHFFFAOYSA-N 412.458 4.732 0 50 HJAA Cc1ccc(N([C@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 1072889 PNLINMHTXGUWDL-GOSISDBHSA-N 424.522 4.581 0 50 HJAA Cc1ccccc1[C@H]1Oc2ccccc2C2=C1[C@@H](c1ccccc1F)N1NC=NC1=N2 2542260 YYDSFJWQMQLFEM-DNQXCXABSA-N 410.452 4.938 0 50 HJAA CCCC[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O 2998579 DJZHCDSHSXKSLN-KRWDZBQOSA-N 405.281 4.787 0 50 HJAA Cc1cccn2c(CN(C)[C@@H]3CCCc4ccccc43)c(C(=O)N3CCCCC3)nc12 12299727 YRHBINDZPIYLBV-JOCHJYFZSA-N 416.569 4.778 0 50 HJAA O=C(Nc1ccc2c(c1)CCC2)c1cnn2c1N[C@@H](c1ccco1)C[C@H]2C(F)(F)F 13124476 MVMOSZFLDVTONJ-AEFFLSMTSA-N 416.403 4.877 0 50 HJAA aggregator CC1(COc2ccc(CN(C(=O)/C=C/c3ccccc3Cl)C3CC3)cc2)COC1 15001693 NRXHZMASAOCYLK-MDWZMJQESA-N 411.929 4.960 0 50 HJAA CCOC(=O)c1cn([C@@H](c2ncccc2C)C2CC2)cc(Oc2ccccc2)c1=O 55200287 GXBSIUMJDINHRD-JOCHJYFZSA-N 404.466 4.520 0 50 HJAA O=c1c2cnc3nc(C4CCCCC4)nn3c2ccn1-c1cc(Cl)cc(Cl)c1 71385125 HECNGFGENRCWEY-UHFFFAOYSA-N 414.296 4.783 0 50 HJAA CCc1cc(=O)[nH]c(-c2cccc(NC(=O)C3(c4cccs4)CCCCC3)c2)n1 170634178 QYVLOBRPJQTVRS-UHFFFAOYSA-N 407.539 4.901 0 50 HJAA O=C(c1ccc(OCc2cccnc2)cc1)N1CCC[C@@H](c2cc(F)ccc2F)C1 1875261963 FGCONGUZCMFWDP-LJQANCHMSA-N 408.448 4.959 0 50 HJAA CN1CC[C@@H](Nc2ncnc3c(F)c(Br)ccc23)[C@@H]1c1ccc(F)cc1 1875334698 AAWUWRLJZXDZHM-QAPCUYQASA-N 419.273 4.528 0 50 HJAA Cc1cc(N)c(Br)cc1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822822 QPUCWFXHJSRFSS-UHFFFAOYSA-N 423.738 4.677 0 50 HJAA O=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 621938 CQPNKLNINBUUOM-QFIPXVFZSA-N 421.880 4.874 0 50 HJAA biogenic,in-vitro O=C1CN(C(=O)c2ccccc2)[C@H](c2ccccc2)c2cc(Br)ccc2N1 758707 OXAUSTVMMAEMQF-OAQYLSRUSA-N 421.294 4.633 0 50 HJAA Cc1ccccc1NC(=O)[C@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1 854821 IXIIPOUGTRLYSZ-HSZRJFAPSA-N 400.478 4.697 0 50 HJAA Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)sc2nc(-c3cccs3)ccc12 1125804 IQDQLUMZRMHUTP-UHFFFAOYSA-N 409.492 4.631 0 50 HJAA COc1cc(C(=O)Nc2ccc3oc(-c4cccc(F)c4)nc3c2)cc(OC)c1OC 1153139 GWKMDGDYKSVXOZ-UHFFFAOYSA-N 422.412 4.912 0 50 HJAA CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(Br)cc1 2721649 LFDXAKJVTZSFNL-UHFFFAOYSA-N 410.314 4.659 0 50 HJAA Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NS(=O)(=O)c1cccs1 2781506 MISSPXJTBYHQBE-UHFFFAOYSA-N 416.355 4.717 0 50 HJAA CC1=C(C(=O)Nc2cccc(C)c2)[C@H](c2ccccc2OC2CCCC2)NC(=S)N1 5063907 DXGHCIMQBINKEO-QFIPXVFZSA-N 421.566 4.748 0 50 HJAA CC(=O)c1ccccc1-c1ccc2c(c1)C[C@H](CNC(=O)c1cc(F)ccc1F)O2 12040781 HDNIEJYXJDLSNA-GOSISDBHSA-N 407.416 4.568 0 50 HJAA CC(C)Oc1cccc(C(=O)[C@H]2CCCN(Cc3cccn3-c3ccccn3)C2)c1 12387800 RHVHUEROIBGXJT-NRFANRHFSA-N 403.526 4.754 0 50 HJAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)N[C@@H](C)c2ccccc2)c1 12431482 WUYLCNQHHJXNBX-IBGZPJMESA-N 422.569 4.972 0 50 HJAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1C12CC3CC(CC(C3)C1)C2 18282533 LPFANHDQIVJQML-DHIWZXMRSA-N 409.529 4.847 0 50 HJAA COc1cccc(CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(F)c2)c1 19731075 OYKRXWVCSISKJI-VWLOTQADSA-N 407.485 4.999 0 50 HJAA CC[C@@H](C(=O)Nc1ccc(C)c(C)c1)n1ccc(C(=O)Nc2ccc(C)c(C)c2)n1 20617433 GZJSXUKORFBKTL-QFIPXVFZSA-N 404.514 4.959 0 50 HJAA COCCn1ccc2cc(C(=O)N3CCCC[C@@H]3c3nc4ccccc4[nH]3)ccc21 252494823 OFTCPJXBYVKWON-JOCHJYFZSA-N 402.498 4.531 0 50 HJAA Cc1nc(-c2cccc(NC(=O)N3C[C@H](c4ccccc4)[C@H]4CCCC[C@@H]43)c2)n[nH]1 486543879 YBKNVLQBTMVTNR-VSKRKVRLSA-N 401.514 4.970 0 50 HJAA CC(C)([C@H](NC(=O)Cc1ccccc1Cl)c1ccc(F)c(F)c1)N1CCCC1 1268910296 KRGZJXIWYQMEEJ-OAQYLSRUSA-N 406.904 4.893 0 50 HJAA C[C@@H](NC(=O)c1cnn(-c2ccc(F)cc2F)c1)c1nc(-c2ccccc2)cs1 2325706470 TZSPNXCALRWEJP-CYBMUJFWSA-N 410.449 4.765 0 50 HJAA COC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(OC)cc1 634636 WCYLTWJEOHTNMD-UHFFFAOYSA-N 411.527 4.506 0 50 HJAA CC[C@H](C(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1)c1ccccc1 1116157 PPQXZDGSEDMLDI-IBGZPJMESA-N 402.450 4.769 0 50 HJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3C)ccc2C)cc1C 2881203 OGBWKJUGMFCTLW-UHFFFAOYSA-N 422.550 4.651 0 50 HJAA O=C(NC(=S)Nc1ccccc1OC(F)F)C(c1ccccc1)c1ccccc1 4749150 VEMVNBFPVFHCKE-UHFFFAOYSA-N 412.461 4.933 0 50 HJAA O=C1CC[C@@H]2CN(C3C4CC5CC(C4)CC3C5)CC[C@@H]2N1CCc1cccc(F)c1 11971383 UAAKEHGUEDGOEE-JRZPDFHTSA-N 410.577 4.506 0 50 HJAA COc1ccc2cc(C(=O)N3CCC[C@@H](C(=O)c4ccccc4SC)C3)n(C)c2c1 12304156 HMQZSJOPFBVBLA-QGZVFWFLSA-N 422.550 4.644 0 50 HJAA O=C(c1cn(C(c2ccccc2)c2ccccc2)nn1)N1CCC[C@H](c2ccccc2)C1 12575878 VNDIGANKMFMGOQ-DEOSSOPVSA-N 422.532 4.936 0 50 HJAA C[C@H]1CCc2c(sc(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)c2C(N)=O)C1 16676415 MGWTUDJZJNCGFX-QBBOHKLWSA-N 409.338 4.931 0 50 HJAA CC(C)c1cc(C(=O)Nc2ccccc2)c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)s1 17089209 HVBOIAVSULWUQH-CVEARBPZSA-N 412.511 4.729 0 50 HJAA Cc1c(/N=c2\scc(C(C)(C)C)n2-c2ccccc2)c(=O)n(-c2ccccc2)n1C 17201376 NUKPMVKKOCBTMW-BZZOAKBMSA-N 418.566 4.867 0 50 HJAA CCc1cc2c(N3CCN(Cc4ccc(Cl)cc4Cl)CC3)ncnc2s1 55250657 IZWIXFBQJRAYTL-UHFFFAOYSA-N 407.370 4.883 0 50 HJAA O=C1[C@H]2[C@@H](c3ccccc3F)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)cc1 136642696 BLRJGWCBCDORJS-PWRODBHTSA-N 422.843 4.530 0 50 HJAA Cc1ccc(N2CCCN(c3cc(C(F)(F)F)nc(-c4cccnc4)n3)CC2)cc1 170629632 STNYCSHEKQHHQC-UHFFFAOYSA-N 413.447 4.583 0 50 HJAA C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@H](C[C@@H]5[C@@H]4C[C@H](O)[C@H]4C[C@@H](O)CC[C@@]45C)[C@H]3CN2C1 252441286 NEMWYOKGHGSVSC-XKRPXALSSA-N 415.662 4.563 0 50 HJAA biogenic O=C(CCCc1c[nH]c2ccccc12)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]21 299754467 SCPFIOQUNAJIQW-CUBKFYFCSA-N 417.597 4.912 0 50 HJAA biogenic CNC(=O)CC[C@@H]1CCCN(Cc2ccccc2OCc2c(F)cccc2Cl)C1 823819907 ZYRFEPXBZIFIBB-KRWDZBQOSA-N 418.940 4.796 0 50 HJAA Cc1cc(N2CCC3(CC2)C[C@@H](O)C[C@H](c2ccccc2)O3)nc2cc(F)ccc12 1857706264 NJWYLAFIWIYCBQ-NZQKXSOJSA-N 406.501 4.934 0 50 HJAA O=C(NC(=S)Nc1ccccc1C(F)(F)F)c1ccccc1Br 724513 DXDFMDJAPMWCOQ-UHFFFAOYSA-N 403.223 4.595 0 50 HJAA O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)N1CCCCCC1 1112804 JSWMODQNRIUIIL-UHFFFAOYSA-N 410.518 4.568 0 50 HJAA COc1ccc2c(Cl)c(C(=O)NC(=S)N[C@@H](C)c3ccccc3)sc2c1 1129363 TWCOYTOUYKBLBV-NSHDSACASA-N 404.944 4.929 0 50 HJAA COc1ccc(CN(CC[C@H](c2ccco2)c2ccccc2OC)C(C)=O)cc1OC 1131839 QPOWWZXKTJOZBE-NRFANRHFSA-N 423.509 4.876 0 50 HJAA biogenic CC1(C)CC(=O)c2cc(C(=O)NCCC3=CCCCC3)c(=O)n(-c3ccccc3)c2C1 1140494 GBWPIHFLJSMWJN-UHFFFAOYSA-N 418.537 4.613 0 50 HJAA COC(=O)c1c(C(=O)OC)c2c3ccccc3ccn2c1C(=O)c1ccccc1Cl 2544863 QYXZAIYVHQDJBR-UHFFFAOYSA-N 421.836 4.550 0 50 HJAA CCn1nccc1C(=O)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 2800468 XVLRYXKRKFRSSY-UHFFFAOYSA-N 403.269 4.714 0 50 HJAA CCCSc1nnc2c(n1)O[C@@H](c1cccc(OCC)c1OC)Nc1ccccc1-2 2874050 SFNGFHLGGXARKP-FQEVSTJZSA-N 424.526 4.951 0 50 HJAA CC1=C(C(=O)OCCCc2ccccc2)[C@@H](c2c(F)cccc2Cl)CC(=O)N1 5091386 JNTLLDXNFSOUMU-INIZCTEOSA-N 401.865 4.533 0 50 HJAA Cc1c(C(=O)N(C)[C@@H](C)c2cccs2)sc2ncnc(NCc3ccccn3)c12 12217263 OKSWYSVONHQLKM-AWEZNQCLSA-N 423.567 4.902 0 50 HJAA COC[C@@H](C)Oc1cccc(CN(Cc2ccncc2)C(=O)c2ccc(C)cc2)c1 12248111 BNOMWHWFMFSPBE-HXUWFJFHSA-N 404.510 4.646 0 50 HJAA O=S(=O)(Nc1cccc(-c2cn3cccnc3n2)c1)c1cc(Cl)ccc1Cl 12292895 NOSJBVGLSDHCCN-UHFFFAOYSA-N 419.293 4.504 0 50 HJAA CCOC(=O)N1CCC(N2CCOc3ccc(C4=Cc5ccccc5C4)cc3C2)CC1 12455441 GDLPMBKGCOIZHS-UHFFFAOYSA-N 418.537 4.599 0 50 HJAA CC(C)[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1cn(CC2CCCCC2)nn1 14972042 FIQJPTCHNSZTQZ-HSZRJFAPSA-N 405.546 4.735 0 50 HJAA O=C1[C@H]2CCCC[C@H]2C(=O)N1c1nn(Cc2c(Cl)cccc2Cl)cc1Cl 17089381 OUODFOFLIJDPKQ-PHIMTYICSA-N 412.704 4.571 0 50 HJAA CCOc1ccc(CCn2cnc3sc4c(c3c2=N)CCCCC4)cc1OCC 100802398 TYLOVGPDTFLMJR-UHFFFAOYSA-N 411.571 4.886 0 50 HJAA COc1cccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)c1O 117646738 FEGDFMGEGAZXGF-NTEUORMPSA-N 404.853 4.924 0 50 HJAA O=C(Oc1ccc2ccccc2c1)c1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 239331221 KIAFVXWXDMAGHQ-BZRIBIQUSA-N 411.457 4.595 0 50 HJAA Cc1cccc(C)c1Oc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)O)cc1 239425850 VJKRAQBZTSCFHW-ZOJFBHTKSA-N 403.478 4.803 0 50 HJAA COc1ccc([C@H](N[C@H](C)CCCOc2ccccc2C(N)=O)c2ccccc2)cc1 241588263 PBKCTIJYYMPFOB-KBMIEXCESA-N 418.537 4.721 0 50 HJAA Cn1c(-c2ccc(F)cc2)c([C@@H]2c3ccccc3C(=O)N2CCO)c2ccccc21 334163176 NHXQRBOPKQXJRN-DEOSSOPVSA-N 400.453 4.522 0 50 HJAA CCS[C@H]1CC[C@@H](N(C)CC(=O)Nc2ccc(Br)cc2Cl)C1 464781288 YCJDGQRNPPMGDO-OLZOCXBDSA-N 405.789 4.647 0 50 HJAA Cc1ccccc1Cn1c(NC(=O)Cc2c(C)nn(C(C)C)c2C)nc2ccccc21 497410023 CKHRBDDIWIXEJG-UHFFFAOYSA-N 415.541 4.968 0 50 HJAA COc1cc(NC(=O)N[C@H](C)c2cccc(C(F)(F)F)c2)ccc1N1CCOC1=O 1875256146 ZXUSLDKYLIVYOR-GFCCVEGCSA-N 423.391 4.553 0 50 HJAA O=C(N=[S@](=O)(c1ccccc1)C(F)F)c1cnc(Cc2ccccc2F)s1 1875355085 ZOEOXGWHYZOXPP-MHZLTWQESA-N 410.442 4.763 0 50 HJAA CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1-c1cccc(C)c1 661070 GMSFPMZUUOGCAO-UHFFFAOYSA-N 400.935 4.966 0 50 HJAA CC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)c1 707359 MJTWTAIBBFSLJO-OJKWPBSESA-N 421.496 4.634 0 50 HJAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCc1ccc2c(c1)OCO2 892723 BMZUGPNPHFFVIT-UHFFFAOYSA-N 405.237 4.616 0 50 HJAA CCOc1ccc(C(=O)NC(=S)Nc2c(C)cc(Br)cc2C)cc1 1174590 UKGRKUYIYMLBRS-UHFFFAOYSA-N 407.333 4.591 0 50 HJAA Cc1cccc2c1nc1s/c(=C\c3c(-c4ccccc4)n(C)c4ccccc34)c(=O)n12 2124471 UJKZTKXKKMZXRR-JCMHNJIXSA-N 421.525 4.924 0 50 HJAA Cc1cc(=O)oc2cc(OCC(=O)c3ccc(OC(=O)c4ccccc4)cc3)ccc12 2843360 ASLXXJYVBMUCRI-UHFFFAOYSA-N 414.413 4.582 0 50 HJAA CCC(CC)C(=O)Nc1cccc(C(=O)Nc2nnc(CCc3ccccc3)s2)c1 4814267 PTLWAZYCICTSQD-UHFFFAOYSA-N 422.554 4.950 0 50 HJAA Cc1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc1NC(=O)c1ccc(Cl)cc1 4821098 ZOISKPLTSQOPMV-ROUUACIJSA-N 414.889 4.730 0 50 HJAA COc1ccc2ccccc2c1[C@H]1Nc2ccccc2-c2nnc(SC)nc2O1 4982526 IFQZEOXRDDOBNA-FQEVSTJZSA-N 402.479 4.925 0 50 HJAA CCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 5952037 GFBUZDLCXPCTRE-HZPDHXFCSA-N 413.495 4.587 0 50 HJAA Cc1c(Cl)ccc2c(C(=O)NCc3cnn(C)c3C)cc(-c3ccccc3)nc12 6527110 HJMBNDXEIGVKHU-UHFFFAOYSA-N 404.901 4.836 0 50 HJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3csc(C(C)=O)c3)C2)c(C)c1 11843292 LIGPIGKMHAGGFC-SFHVURJKSA-N 414.571 4.899 0 50 HJAA O=C(CC[C@@H]1CCCN(C(=O)c2c[nH]c3ccccc23)C1)NCc1ccccc1Cl 14964324 MSCMNBJOCUZFRE-KRWDZBQOSA-N 423.944 4.770 0 50 HJAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN([C@@H](C)Cc2cc(C)ccn2)CC1 20118782 KMPJCOBDLXJXJK-IBGZPJMESA-N 414.977 4.862 0 50 HJAA Cc1noc2c1-c1ccc(Cl)cc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O 200480054 RKYPLOAYXFDLOF-INIZCTEOSA-N 400.265 4.724 0 50 HJAA in-vitro COc1ccc(-n2cccn2)c(CN2CCCC[C@H]2c2nc3ccc(F)cc3[nH]2)c1 824628674 ZUYPDLPCASIFAA-QFIPXVFZSA-N 405.477 4.624 0 50 HJAA CCn1c(C)cc2cc(NC(=O)C3CCN(C(=O)c4ccc(C)cc4)CC3)ccc21 952970177 HNOOVUROQBERFM-UHFFFAOYSA-N 403.526 4.769 0 50 HJAA O=C(O)c1csc([C@@H]2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)n1 1772715512 CUJDZYZBJDMVGH-CQSZACIVSA-N 420.490 4.580 0 50 HJAA CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1[C@H](c1nc(C3(C(F)(F)F)CCC3)no1)C2 1875330560 TUZXMZLGFGQMMV-XQQFMLRXSA-N 401.429 4.557 0 50 HJAA COCCn1c(Sc2cc(=O)oc3ccccc23)nnc1-c1ccc(Cl)cc1 2325843542 IDPBJHHMEKTFGV-UHFFFAOYSA-N 413.886 4.503 0 50 HJAA Cc1ccc(NC(=O)NCCc2ccccc2)cc1NC(=O)NCCc1ccccc1 640634 VNGNFKRZMKRWRP-UHFFFAOYSA-N 416.525 4.723 0 50 HJAA CCOc1ccc(C(=O)Nc2ccc3nn(-c4ccc(OC)cc4)nc3c2)cc1Cl 677307 AVZLQLMMGJNHRU-UHFFFAOYSA-N 422.872 4.734 0 50 HJAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(Br)c(C)c1 678930 PQBBTZIHPZDVOO-UHFFFAOYSA-N 413.724 4.546 0 50 HJAA COc1cc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)c(OC)cc1Cl 1134434 FFHMXQFWRWXHQK-UHFFFAOYSA-N 410.857 4.862 0 50 HJAA CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]12 1213308 AJJFVMRRTVLRFE-IOXNAGQWSA-N 421.496 4.850 0 50 HJAA Fc1cccc(Cl)c1[C@H]1C[C@@H](c2ccc(Br)cc2)Nc2ncnn21 2918593 CUSQKVXTRREOSE-LSDHHAIUSA-N 407.674 4.979 0 50 HJAA CCn1c(=O)c2cc(C(=O)N(C)c3cc(C)ccc3OC)sc2c2ccccc21 4939141 YBUMKZYQILKCHX-UHFFFAOYSA-N 406.507 4.830 0 50 HJAA CCc1cccc2c(C(=O)C(=O)NCCc3ccccc3)cn(Cc3ccccc3)c12 6659312 RCFQKOCPBZAQKJ-UHFFFAOYSA-N 410.517 4.794 0 50 HJAA Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(C[C@H](C)c4ccccc4)CC3)cc2)n1 12582019 RGGIJEFJWUEORE-IBGZPJMESA-N 416.569 4.943 0 50 HJAA Cc1ccc(-c2cccc(CN3CCC(CCC(=O)NC[C@H]4CCCO4)CC3)c2)o1 12709037 YMEFJLBQIPUUIU-HSZRJFAPSA-N 410.558 4.542 0 50 HJAA CCN(CC)C(=O)[C@H]1CCCN(Cc2nc(-c3cccc(C(F)(F)F)c3)oc2C)C1 12836350 PQLUVDWIUZYJNS-KRWDZBQOSA-N 423.479 4.749 0 50 HJAA COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(C1CCSCC1)CC2 15067722 UYLKDGVQUBBPAO-UHFFFAOYSA-N 410.583 4.520 0 50 HJAA CCCCC(=O)N[C@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl 15777205 ZYVWJLWJZSPFBY-GFCCVEGCSA-N 417.189 4.629 0 50 HJAA CC[C@@H](C)[C@H](NC(=O)CC1(n2cccc2)CCSCC1)c1nc2ccccc2[nH]1 253394308 AMDHYBMSWXTRSE-UTKZUKDTSA-N 410.587 4.880 0 50 HJAA Cc1cc2nc(N3CCC(C(=O)N[C@@H](C)c4ccccc4)CC3)nc(C)c2cc1C 299764678 CHPZUQWQENPHHZ-SFHVURJKSA-N 402.542 4.649 0 50 HJAA O=C(OCCCc1ccncc1)c1ccc(COc2cccc(Br)c2)o1 918495686 NGIBDZCEEPMAJO-UHFFFAOYSA-N 416.271 4.806 0 50 HJAA Cc1cc2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2c2ccccc12 628612 NHDSWFOUDBJBNS-UHFFFAOYSA-N 400.866 4.714 0 50 HJAA CCOC(=O)c1ccc(NC(=O)c2c(NC(=O)CC)sc3c2CC[C@H](C)C3)cc1 644058 OJVRSQWDZTTZEG-ZDUSSCGKSA-N 414.527 4.650 0 50 HJAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NC4CCCC4)cc3n2)cc1C 650793 GQCIVIXQJHDIHQ-UHFFFAOYSA-N 402.420 4.704 0 50 HJAA COC(=O)c1c(NC(=O)c2ccc(Br)o2)sc2c1CCCCCC2 656543 CDYPLTVAXBNAGP-UHFFFAOYSA-N 412.305 4.802 0 50 HJAA O=C(Nc1cccc(NC(=S)NC(=O)c2cc3ccccc3o2)c1)c1ccccc1 1175613 XYLPSKFZJUUNGA-UHFFFAOYSA-N 415.474 4.812 0 50 HJAA O=C(/C=C/C(=O)OCC(Cl)=C(Cl)Cl)Nc1ccc(Cl)cc1Cl 2464658 RVHRDEPZDPKWDM-ONEGZZNKSA-N 403.476 4.917 0 50 HJAA O=C(CSc1nccc(-c2cccc(OC(F)F)c2)n1)c1ccc(F)cc1F 2808927 GYEARUUHFQYMTO-UHFFFAOYSA-N 408.376 4.998 0 50 HJAA COc1ccc(C(=O)NC(=S)Nc2ccc(C)c(Cl)c2)cc1Br 4575037 XOGWXLNRMJBVIC-UHFFFAOYSA-N 413.724 4.546 0 50 HJAA CCCC[C@H]1COc2ccccc2OCCOCCOc2ccccc2OCCO1 5421294 WALNHUIASBFUQH-FQEVSTJZSA-N 416.514 4.508 0 50 HJAA CCn1cc([C@@H](C)NC(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)c(C)n1 6395836 SELZZUYOZXLBMV-CQSZACIVSA-N 419.916 4.966 0 50 HJAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(C(=O)CC2CCCC2)C1 11879902 SFPQZYSMVOTLKP-KRWDZBQOSA-N 406.954 4.886 0 50 HJAA O=C1CC[C@H](NC2CCCCCCC2)CCN1Cc1cc2c(cc1Cl)OCO2 15071753 NFCJJQOJMXRCFM-SFHVURJKSA-N 406.954 4.652 0 50 HJAA Cc1ccc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 17087339 IHOKYPNHLGXQFJ-UHFFFAOYSA-N 406.476 4.821 0 50 HJAA Cc1nnnn1-c1cc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)ccc1F 110719578 BITOCOHHDAOLJM-UHFFFAOYSA-N 424.439 4.577 0 50 HJAA C[C@H]1C[C@H](C)N(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)[C@H](C)C1 244899511 ZKWJNGGHUBLVSR-MPZWGZMNSA-N 410.440 4.786 0 50 HJAA O=C(c1c[nH]c2ccccc12)[C@@H](c1ccccc1)N1CCO[C@H](c2cccc(O)c2)C1 486135260 IDEXHQYATCRYMA-LOSJGSFVSA-N 412.489 4.871 0 50 HJAA Cc1ccc(CSc2ccccc2NC(=O)c2cn([C@H]3CC[C@@H](N)CC3)nn2)cc1 952983201 VHWRZWGVMQBXSQ-KDURUIRLSA-N 421.570 4.574 0 50 HJAA Cc1cccc([C@@H]2C[C@H]2[C@H](C)NC(=O)Nc2ccc(CCC(=O)N3CCCC3)cc2)c1 1875256101 LOGGQVVSIHLVJX-IGKWTDBASA-N 419.569 4.864 0 50 HJAA CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)c(-c3ccccc3)oc2c1OC(C)=O 641491 JAKZCOOWLNJEEN-UHFFFAOYSA-N 414.413 4.978 0 50 HJAA COc1cc(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc(OC)c1OC 937363 ZAPRSVMWGSOKEH-UHFFFAOYSA-N 404.875 4.742 0 50 HJAA O=C(/C=C/c1ccc(OCc2ccccc2)cc1)Nc1ccc(N2CCOCC2)cc1 955016 SGOGXNZFNFJUCM-OVCLIPMQSA-N 414.505 4.754 0 50 HJAA COc1ccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2Cl)c(OC)c1 1181542 BXZVCSUFYYUIRK-XBXARRHUSA-N 411.310 4.537 0 50 HJAA COc1cc(NC(=O)c2cc(Cl)cc(Cl)c2OC)ccc1NC(=O)C(C)C 2840607 KNVWBPPHLUPXMZ-UHFFFAOYSA-N 411.285 4.857 0 50 HJAA COc1ccc(Cl)cc1S(=O)(=O)Oc1c(Cl)cc(Cl)c2cccnc12 2982419 ASVWAWQGIXNBGW-UHFFFAOYSA-N 418.685 4.971 0 50 HJAA CSc1nnc2c(n1)O[C@H](c1ccc(Br)cc1)Nc1ccccc1-2 3044836 MMSXDCFXRYWFNY-OAHLLOKOSA-N 401.289 4.526 0 50 HJAA O=C(c1cc(COc2ccc(F)cc2F)on1)N1CCC[C@@H]1c1ccc(F)cc1 11956097 YGIBMCNCUPSAKF-LJQANCHMSA-N 402.372 4.648 0 50 HJAA CN(C(=O)c1ccc2cccc(F)c2n1)[C@@H]1CCCN(CCCc2ccccc2)C1 12465379 JTHCCHVOLJLUOW-OAQYLSRUSA-N 405.517 4.543 0 50 HJAA O=C(c1ccc(Cl)cc1OC1CCN(Cc2ccco2)CC1)N1CCCCC1 15074547 MPIVATZNINRABD-UHFFFAOYSA-N 402.922 4.603 0 50 HJAA Cn1c([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cccc(O)c2)nc2ccccc21 19225148 DJWQRTNVGSEEGS-VWLOTQADSA-N 408.505 4.908 0 50 HJAA CCN(CC)c1ncnc2c1sc1nc(N3CCCC3)c3c(c12)CC(C)(C)OC3 20029445 DWMCQFBFTRLKQP-UHFFFAOYSA-N 411.575 4.537 0 50 HJAA O=c1ccc2ccc(OCCCCCCN3CCN(c4ccccc4)CC3)cc2o1 95918268 XQIUKAVOZMJKJC-UHFFFAOYSA-N 406.526 4.554 0 50 HJAA C[C@H]1C[C@H](C)CCN1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 169619787 RITNIPPOVKZPDM-OAOQPFQOSA-N 406.452 4.804 0 50 HJAA O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 239338969 LMWJKRTVEQKHOC-NBLIUIFLSA-N 409.294 4.578 0 50 HJAA CN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](NC)CC[C@@]45C[C@@]35CC[C@]12C 252485022 GMNAPBAUIVITMI-SLZGVUNJSA-N 402.667 4.592 0 50 HJAA biogenic,in-vitro 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]3C[C@H](O)[C@]12C 253507471 ZHUOOEGSSFNTNP-QBACCNLWSA-N 406.607 4.566 0 50 HJAA CC[C@@H]1CN(C(=O)c2cc(-c3ccc(OC)cc3)n(-c3ccccc3)n2)CCS1 437146850 QPLAMYIHCGHQAE-HXUWFJFHSA-N 407.539 4.516 0 50 HJAA NC(=O)c1cc(N2CCCCC2)ccc1NC(=O)c1ccc(-c2cccs2)s1 1320020458 WAZLEWZSTQKNCC-UHFFFAOYSA-N 411.552 4.818 0 50 HJAA CC(C)c1ccc(OCC(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)cc1 678810 QAFIXTBBRWOSNZ-UHFFFAOYSA-N 404.535 4.954 0 50 HJAA O=C(CC[C@@H]1COc2ccccc2O1)Nc1ccc(NC(=O)c2ccccc2F)cc1 1060910 AYDBGPFYVOHEEI-GOSISDBHSA-N 420.440 4.637 0 50 HJAA Cc1c(Br)ccc(NC(=O)[C@H]2CC(=O)N([C@H](C)c3ccccc3)C2)c1C 1072321 NLPCNERQNAVAJG-WBVHZDCISA-N 415.331 4.614 0 50 HJAA O=C(NC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccccc1Br 1169783 LQKQUGFJFGZXTJ-UHFFFAOYSA-N 404.116 4.883 0 50 HJAA COC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1cc(C)cc(C)n1 2857765 DCQZXTLSGSFTHL-UHFFFAOYSA-N 411.552 4.946 0 50 HJAA CCOC(=O)c1c(NC(=O)c2ccccc2SCCOC)sc2c1CCCC2 2865316 FNRJJOOBWHTOGG-UHFFFAOYSA-N 419.568 4.794 0 50 HJAA O=C(NC(=S)Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc(Cl)cc1 2954950 SOQZFIABYWAPFQ-UHFFFAOYSA-N 408.870 4.670 0 50 HJAA O=C(O)C[C@H](O)C[C@@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 11616585 VGYFMXBACGZSIL-FUTHQCHMSA-N 421.468 4.518 0 50 HJAA investigational c1ccc(CCc2nnc3n2CCN(Cc2ccc(-c4ccccc4)cc2)CC3)cc1 12281048 HJWBCSXWWRNCQB-UHFFFAOYSA-N 408.549 4.789 0 50 HJAA Cc1cccc(-n2ccnc2CN2CCC[C@@](CO)(Cc3cccc(Cl)c3)C2)c1 12307277 URXBIDQDVBWGIT-XMMPIXPASA-N 409.961 4.651 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3F)cc2CN(C)Cc2nccs2)cc1 14968048 QMVDPNQBMXBCAO-UHFFFAOYSA-N 408.502 4.776 0 50 HJAA O=C(c1cc(Cl)ccc1OC1CCN(C2CCCC2)CC1)N1C[C@H]2CC[C@H]1C2 102588614 CMEVZOLVSNRJBL-LPHOPBHVSA-N 402.966 4.750 0 50 HJAA O=C(Nc1cnc(-c2ccccc2)nc1)NC1(c2ccc(Cl)cc2)CCOCC1 170615476 VZZMEWCPWUTSIZ-UHFFFAOYSA-N 408.889 4.624 0 50 HJAA Cc1cc(C(=O)NC[C@H](c2cccnc2)N2CCCCC2)c2ccc(C)c(C)c2n1 952968311 BWDNCFSPKCNXSJ-HSZRJFAPSA-N 402.542 4.512 0 50 HJAA O=C(NCCC(=O)N1CC[C@H](c2ccccc2)c2ccccc21)c1ccc(F)cc1 1347684361 YWPHSXLBCFATKE-OAQYLSRUSA-N 402.469 4.514 0 50 HJAA CCOc1ccc(C(=O)NCc2ccc(-n3cnc4ccccc43)cc2)cc1OCC 1358193757 QTPNWFCYKKSFST-UHFFFAOYSA-N 415.493 4.753 0 50 HJAA COc1ccc(-c2cc(NC(=O)c3cccc(C(=O)Nc4ccccc4)c3)ncn2)cc1 1875355888 DSBLEDWIZSDSAW-UHFFFAOYSA-N 424.460 4.657 0 50 HJAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC(C)CC4)cc3n2)cc1 848700 ZJAACWVPTFXHBI-UHFFFAOYSA-N 402.420 4.596 0 50 HJAA CC(C)n1c(/C=C/[C@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 3830864 FJLGEFLZQAZZCD-FUTHQCHMSA-N 411.473 4.628 0 50 HJAA in-man O=C(N[C@H](C(=O)N1CCCCC1)C12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1 5043467 LHGJSEVSPXUIAX-WWKNUYBVSA-N 414.977 4.667 0 50 HJAA CN(C(=O)c1cc2nc(C3CC3)cc(C(F)F)n2n1)C12CC3CC(CC(C3)C1)C2 6490368 CYIXPUNAWWWEMH-UHFFFAOYSA-N 400.473 4.585 0 50 HJAA COCc1ccc(C(=O)N2CC[C@@]3(CCCN(Cc4ccc(C(C)C)cc4)C3)C2)o1 12226740 PSONINOZKIRIDP-RUZDIDTESA-N 410.558 4.678 0 50 HJAA COc1ccc(Cl)cc1NC(=O)N1CCC[C@](CO)(Cc2ccccc2C)C1 12718947 PZPFUKMPVUKGCM-QFIPXVFZSA-N 402.922 4.506 0 50 HJAA O=C(Nc1ccnn1C1CCN(Cc2cccc3c2oc2ccccc23)CC1)C1CC1 15065380 MDTAVWGOSBKFER-UHFFFAOYSA-N 414.509 4.968 0 50 HJAA CCn1nc(C)cc1C(=O)N1CCC[C@@H](C(=O)c2ccc(Oc3ccccc3)cc2)C1 15069984 UYBUWSGVHONVIA-HXUWFJFHSA-N 417.509 4.739 0 50 HJAA Cc1cc(F)ccc1Oc1cc(C(F)(F)F)ccc1C(=O)Nc1cc[nH]c(=O)c1 143161703 YXHMFJXQQXHKRO-UHFFFAOYSA-N 406.335 4.886 0 50 HJAA CC(C)(C)c1csc(NC(=O)C2CCN(c3ccc4cccc(O)c4n3)CC2)n1 170620961 WYPGXGOYBAVVAP-UHFFFAOYSA-N 410.543 4.550 0 50 HJAA O=C(c1ccc(F)cc1-c1ccc(Cl)c(Cl)c1)N1CCC2(CC1)OCCO2 170638981 DUUOSBDASZWPOK-UHFFFAOYSA-N 410.272 4.779 0 50 HJAA O=C(NC[C@H]1Cc2cccc(-c3ccncc3)c2O1)[C@H]1CCCc2c1[nH]c1ccccc21 299767602 IDRRUJVKXKBAHY-XXBNENTESA-N 423.516 4.770 0 50 HJAA Cc1cccnc1OC1CCN(C(=O)c2ccc(-c3nc4ccccc4s3)o2)CC1 328593537 GJHDMPAXLYBCSB-UHFFFAOYSA-N 419.506 4.943 0 50 HJAA Cc1cccn2ncc(C(=O)N3CCC(c4cc(-c5ccccc5Cl)n[nH]4)CC3)c12 1772709240 ILBRQROZZHBXIJ-UHFFFAOYSA-N 419.916 4.706 0 50 HJAA CCN(CC)c1ccc(CNC(=O)N[C@H](C)c2ccc(F)c(C(F)(F)F)c2)cn1 1875252645 GAKYXLXINPLVGW-CYBMUJFWSA-N 412.431 4.646 0 50 HJAA CC(C)[C@@H]1CCc2nc(O)c(C(=O)N[C@H](C)c3ncc(-c4ccccc4)o3)cc2C1 1875311026 KAZDKQDLFKAGJS-NVXWUHKLSA-N 405.498 4.694 0 50 HJAA OC[C@@]1(NCc2ccc(CC3CCC3)cc2)CCc2cc(Br)ccc2C1 2325841011 ACLPNAAOHAGODY-HSZRJFAPSA-N 414.387 4.801 0 50 HJAA COc1ccc(-n2nc3cc(C)c(NC(=O)Cc4ccc(Cl)cc4)cc3n2)cc1 722928 RJTPGTHHGXRWQE-UHFFFAOYSA-N 406.873 4.572 0 50 HJAA Cc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc1C 881454 LDPWLRXVWDPTTG-UHFFFAOYSA-N 403.507 4.683 0 50 HJAA CCCN(CCC)C(=O)Cn1cnc2scc(-c3ccc4ccccc4c3)c2c1=O 936982 HCBWMKRCXRPNPH-UHFFFAOYSA-N 419.550 4.927 0 50 HJAA COc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 1110622 ICAZMCPHFKHVQM-UHFFFAOYSA-N 424.522 4.674 0 50 HJAA Cc1cc(OCC(=O)Nc2ccccc2I)cc(C)c1Cl 1161503 PDAPLIYOVVFUCY-UHFFFAOYSA-N 415.658 4.579 0 50 HJAA C[C@H]1CCCN(c2nc(Nc3ccccc3F)nc(Oc3ccc(C=O)cc3)n2)C1 5050274 KOMQWRTZBMSZDN-HNNXBMFYSA-N 407.449 4.595 0 50 HJAA O=C(CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1)N1CCc2ccccc2C1 12593937 LADPGCHAVXXWLF-UHFFFAOYSA-N 423.516 4.845 0 50 HJAA COc1ccc2cc(-c3[nH]ncc3CN3CCCN(c4ccccc4)CC3)ccc2c1 13595392 KLAPFOPYEAGECQ-UHFFFAOYSA-N 412.537 4.951 0 50 HJAA C[C@@H](Cc1cnccn1)NCc1cn(-c2ccc(F)cc2)nc1-c1ccccc1Cl 20600796 MFYABUJQJFGBJO-INIZCTEOSA-N 421.907 4.843 0 50 HJAA O=C(O)[C@@H]1C[C@H]2C[C@H]1[C@@H]1[C@H]2[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl 254518506 NYMAXICBMAYDRR-GTLQYPMVSA-N 410.939 4.805 0 50 HJAA Cc1ccc(NC(=O)Nc2c(C)n[nH]c2C)cc1Oc1ncccc1Br 447891574 CHKMICDMXSPZRH-UHFFFAOYSA-N 416.279 4.929 0 50 HJAA O=C(OCc1cccc2c[nH]nc12)c1ccccc1SCc1cn2ccccc2n1 745952777 ANJGWUOWTOUXGJ-UHFFFAOYSA-N 414.490 4.860 0 50 HJAA CC(C)Cc1noc([C@@H]2CCCN(C(=O)c3ccc(N4CCCC4)c(Cl)c3)C2)n1 952980867 AWHNGHXMJAIXFL-QGZVFWFLSA-N 416.953 4.542 0 50 HJAA CCc1ccc(OC)c(S(=O)(=O)Oc2c(Cl)cc(Cl)c3cccnc23)c1 1875302434 QFSDHPZEHMPHCW-UHFFFAOYSA-N 412.294 4.880 0 50 HJAA Fc1cccc(-c2nnc3ccc(N4CCC[C@H](c5ccc(F)c(F)c5)C4)nn23)c1 1875333738 JSTULYJBWOLBFW-INIZCTEOSA-N 409.415 4.593 0 50 HJAA CCOc1cc(C(=O)N2CCC(Cc3ccccc3)CC2)cc(OCC)c1OCC 851816 HTBTZRKCEPGLEZ-UHFFFAOYSA-N 411.542 4.978 0 50 HJAA O=C(NCc1ccc(F)cc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1cccs1)N2 865744 KDVRMXOVKQZPNR-CJNGLKHVSA-N 424.423 4.674 0 50 HJAA O=C(NC(=S)Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1cccs1 1004439 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Cc1cc2nc(N3CCC(C(=O)NC[C@@H](C)c4ccccc4)CC3)nc(C)c2cc1C 12099186 XAUORKXKKYPEPX-LJQANCHMSA-N 416.569 4.691 0 50 HJAA Cc1cc(F)ccc1NC(=O)CC[C@H]1CCCN(C(=O)CCOc2ccccc2)C1 12299034 XEGJHODMVCTPAN-LJQANCHMSA-N 412.505 4.561 0 50 HJAA CC1(C)[C@@H](C(=O)NCCCOC(=O)Nc2ccc(Cl)cc2)[C@@H]1C=C(Cl)Cl 22203882 MSUOLNKAMHPFRH-DZGCQCFKSA-N 419.736 4.986 0 50 HJAA CCCCn1c(=O)c(C(=O)Nc2ccc(Br)cc2)c(O)c2ccccc21 100479970 PKUHGAJDPNJEBS-UHFFFAOYSA-N 415.287 4.522 0 50 HJAA COc1ccc(OC)c(C2=NN(C(=S)Nc3ccccc3)[C@@H](c3ccccc3)C2)c1 241515714 OHJYXEVEFGKARO-JOCHJYFZSA-N 417.534 5.252 0 50 HJAA COC(=O)[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]12C 257347516 KCWRJZPEFSQWMV-VBAORCOUSA-N 418.574 4.565 0 50 HJAA O=C(NCc1csc(-c2ccco2)n1)Nc1ccc(C(=O)N2CCCCCC2)cc1 478573859 DDYRORJOWSTKTB-UHFFFAOYSA-N 424.526 4.741 0 50 HJAA CC(=O)Nc1ccccc1SCC(=O)Nc1cccc(NC(=O)CC(C)C)c1C 952987048 NZXKGHMZYUWUMM-UHFFFAOYSA-N 413.543 4.669 0 50 HJAA C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@@H]4C[C@H](O)[C@H]4C[C@H](O)CC[C@@]45C)[C@@H]3CN2C1 1848443662 NEMWYOKGHGSVSC-RQFSVNENSA-N 415.662 4.563 0 50 HJAA Cc1cccc(Cc2cnc(NC(=O)c3cc(N4CCCC4=O)ccc3F)s2)c1 1875260325 ZJLDHQYXRYZNAW-UHFFFAOYSA-N 409.486 4.561 0 50 HJAA CCCOc1ccc2c(c1)C[C@H](C)N(C(=O)c1cc(NC(N)=O)ccc1Cl)[C@@H]2C 1875362679 OVRULYIXAMHIKG-UONOGXRCSA-N 415.921 4.767 0 50 HJAA CC[C@@H](C)n1ncc(N2C(=O)[C@H](c3cc(Cl)cc(Cl)c3)N(CC)C2=O)c1C 2325722918 SMPMWUSWDVGXKX-DIFFPNOSSA-N 409.317 4.999 0 50 HJAA CCOC(=O)c1cc(C(=O)c2cccc(OC)c2)n2cnc(-c3ccccc3F)cc12 638982 LFWZENWSLXEKHQ-UHFFFAOYSA-N 418.424 4.557 0 50 HJAA CC(C)(c1ccccc1)c1ccc(OCC(=O)NCCc2nc3ccccc3[nH]2)cc1 706870 IBEIULSMPKIUCI-UHFFFAOYSA-N 413.521 4.627 0 50 HJAA FC(F)C(F)(F)Oc1ccc(CSc2nnnn2-c2ccc(Cl)cc2)cc1 717261 XOJXKSPIHQEDKC-UHFFFAOYSA-N 418.803 4.845 0 50 HJAA COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccccc1C 1170195 BZILPYIOYRWHDG-UHFFFAOYSA-N 417.490 4.939 0 50 HJAA CCOc1ccc(-n2c(SCCOc3ccccc3)nnc2-c2ccncc2)cc1 2837612 FVAIJJXZVJAEHI-UHFFFAOYSA-N 418.522 4.899 0 50 HJAA O=C(NC(=S)N(CC1CCC1)C[C@H]1CCCO1)c1ccc(-c2ccccc2)cc1 2884858 YKBLWHDPDJYPSC-JOCHJYFZSA-N 408.567 4.649 0 50 HJAA CC[C@@H](NC(=O)C12C[C@@H]3C[C@H](C1)CC(n1nnc(C)n1)(C3)C2)c1ccc(C(C)C)cc1 6489649 DFGQYBMSUFJTEQ-YUUFSNJYSA-N 421.589 4.668 0 50 HJAA Cc1cccc(-c2cccc(NC(=O)[C@H]3CCCN(C(=O)CC(F)(F)F)C3)c2)c1 11816445 FPILSAWAMGIJFP-SFHVURJKSA-N 404.432 4.792 0 50 HJAA Cc1cnc(SCc2ccccn2)nc1[C@@H]1CCCN(C(=O)c2cccs2)C1 11973250 CTBPPLLIUVMYBR-MRXNPFEDSA-N 410.568 4.554 0 50 HJAA CSc1ccc(-c2ccc3c(c2)C[C@@H](CNC(=O)CSc2ccncc2)O3)cc1 12243644 GSCZUSOPAQTORW-IBGZPJMESA-N 422.575 4.683 0 50 HJAA Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CN(C)CCc1cnn(C)c1 14963153 ZVJBOKWOEBFMCT-UHFFFAOYSA-N 421.495 4.534 0 50 HJAA CCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1 19832608 PFNLTXPEWXUGPM-UHFFFAOYSA-N 414.505 4.674 0 50 HJAA O=C(/C=C/c1nc2ccccc2s1)NC1CCN(Cc2ccc(Cl)cc2)CC1 253418768 RZFUDWURBCOELR-MDZDMXLPSA-N 411.958 4.744 0 50 HJAA C[C@@H](c1nc2ccccc2s1)N1CCN(C[C@@H](O)c2ccc(F)cc2Cl)CC1 774592230 OZOYBNRKYCTCNA-IFXJQAMLSA-N 419.953 4.501 0 50 HJAA C[C@@]1(c2ccc(C(F)(F)F)cc2)CCCN1C(=O)N[C@H]1COCc2ccccc21 1470569580 INYXAHHQTDGYMA-FPOVZHCZSA-N 404.432 4.998 0 50 HJAA Cc1ccccc1C[C@H](CO)CNC(=O)[C@H](CCc1ccccc1)c1ccccc1 2325841851 HSZOCQKLJQXRRO-JYFHCDHNSA-N 401.550 4.679 0 50 HJAA CCOC(=O)c1c(NC(=O)COc2ccc(C)c(C)c2)sc2c1CCCCC2 647928 RQHXQZXHDBRGLN-UHFFFAOYSA-N 401.528 4.828 0 50 HJAA CCc1ccccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(C)cc1 658215 FFBWMZKLQPCHRH-UHFFFAOYSA-N 414.571 4.520 0 50 HJAA O=C(NCc1ccc(F)cc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1cccs1)N2 865747 KDVRMXOVKQZPNR-XJKSGUPXSA-N 424.423 4.674 0 50 HJAA C[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)N1c2cccc3cccc(c23)S1(=O)=O 1063506 ARHIGLXHRQMNNX-NSHDSACASA-N 421.305 4.683 0 50 HJAA COC(=O)c1ccc([C@@H]2[C@H](Oc3ccccc3C)C(=O)N2c2cccc(Cl)c2)cc1 1170952 CUHXISPXCZCHQW-YADHBBJMSA-N 421.880 4.971 0 50 HJAA COC(=O)c1ccc(NC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)cc1 1194594 WXINOPSQPBYMGB-UHFFFAOYSA-N 412.445 4.949 0 50 HJAA COc1ccc(CSc2nnc(SCC(=O)c3ccc(OC)cc3)s2)cc1 1260280 UKFPQYISNQACME-UHFFFAOYSA-N 418.565 4.823 0 50 HJAA COc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 2981935 IOFDCWZBUOZYQD-UHFFFAOYSA-N 403.916 4.599 0 50 HJAA Cc1cccc(NC(=S)N[C@H](NC(=O)CC(C)(C)C)C(Cl)(Cl)Cl)c1 5571207 DOANGPUWEMNQED-ZDUSSCGKSA-N 410.798 4.530 0 50 HJAA Cc1cc(NC(=O)c2cnn(-c3ccccc3)c2-n2cccc2)ccc1Br 8611125 HDDZXYQNXPGSPF-UHFFFAOYSA-N 421.298 4.986 0 50 HJAA Cc1ccc(CNC(=O)c2sc3ncnc(NCc4ccco4)c3c2C)cc1F 11872315 KSBBKQAFEIZUTC-UHFFFAOYSA-N 410.474 4.582 0 50 HJAA CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)NCCCOC(=O)Nc1ccc(Cl)cc1 22203890 MSUOLNKAMHPFRH-ZFWWWQNUSA-N 419.736 4.986 0 50 HJAA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1c1ccc(Oc2cccc4ccccc24)cc1)[C@@H]1C[C@@H]31 239412375 SPTVJIIIABZJFG-SGEJCHJDSA-N 407.469 5.190 0 50 HJAA COc1ccc2c(c1)c(C(=O)Nc1ccc(OC[C@@H]3CCCCO3)cc1)c(C)n2C 952869850 NKNOUHXJRPGDMK-FQEVSTJZSA-N 408.498 4.696 0 50 HJAA C[C@@H](N[C@H]1CCCc2c1cnn2Cc1ccccc1)c1ccc2c(c1)C(C)(C)C(=O)N2 1319193242 ZDBSXADCARFQAW-VGSWGCGISA-N 414.553 4.889 0 50 HJAA CC(C)(C)C(=O)N1CCC[C@@H](C(=O)Oc2ccc(NC(=O)Nc3ccccc3)cc2)C1 1875265395 PPSCTZJJXYJNPY-QGZVFWFLSA-N 423.513 4.521 0 50 HJAA Oc1nc2ccccc2n1CCCN(Cc1ccc2c(c1)OCO2)C1CCCCC1 1875361971 JVIQWPFICRDEBI-UHFFFAOYSA-N 407.514 4.696 0 50 HJAA Cc1ccc(-c2c(C)sc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c23)cc1C 959704 OJGJEIMFOQBAPP-UHFFFAOYSA-N 404.491 4.797 0 50 HJAA O=C(Nc1ccc2oc(=O)ccc2c1)c1cccc(-c2cc3ccccc3oc2=O)c1 1069408 FXDITBBLEFPBSD-UHFFFAOYSA-N 409.397 4.819 0 50 HJAA COc1ccccc1OCc1ccc(C(=O)Nc2cnn(Cc3ccccc3C)c2)o1 2796581 DHQOYDMDTCKOJQ-UHFFFAOYSA-N 417.465 4.673 0 50 HJAA CCCCCC(=O)N[C@@H](NC(=S)Nc1cc(C)ccc1C)C(Cl)(Cl)Cl 3118629 YAWJQOAFXVGZGW-HNNXBMFYSA-N 424.825 4.983 0 50 HJAA CO[C@](F)(C(=O)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(F)(F)F 3619658 GCNZZRQWQOMWSE-CQSZACIVSA-N 414.138 4.961 0 50 HJAA C[C@H]1S[C@@]2(C(=O)Nc3ccccc32)N(c2ccc(Oc3ccccc3)cc2)C1=O 4619982 UHUUJICAINTWHD-CMJOXMDJSA-N 402.475 4.752 0 50 HJAA Cc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)C(=O)CCc2ccccc2)n1 11934986 HJMQFJOMPWBTKB-AREMUKBSSA-N 423.516 4.547 0 50 HJAA CCCCc1nc(CN2CCC[C@H](CCC(=O)NCc3ccccc3Cl)C2)c[nH]1 12199468 IWFZAXBQYWBTLL-GOSISDBHSA-N 416.997 4.714 0 50 HJAA C[C@@H](NCc1cn(-c2ccc(F)cc2)nc1-c1ccccc1Cl)c1ccncn1 14975808 XNHROCXMZDGYSU-OAHLLOKOSA-N 407.880 4.973 0 50 HJAA CC(C)c1cc(CNCc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)on1 23129556 PEKMMDTUTKTFPE-UHFFFAOYSA-N 416.481 4.669 0 50 HJAA O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCn4c(cc5ccccc54)C3)ccc21 812566134 BTQSJXHLUAADMW-VWLOTQADSA-N 422.484 4.752 0 50 HJAA C[C@@H](NC(=O)CCC(=O)c1cccc2ccccc12)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 827989663 NWPYXNKQKUDYRI-BIRCCHQUSA-N 405.538 4.639 0 50 HJAA Cc1ccc(-n2c(SCC(=O)NC3CCCCC3)nnc2-c2ccccc2)cc1 1118447 DDTOXHWVLMUZEC-UHFFFAOYSA-N 406.555 4.784 0 50 HJAA CCOC(=O)c1c(NC(=O)c2cnccn2)sc2c1CC[C@@H](C(C)(C)CC)C2 2762957 VWVQMTBGXICUNI-CYBMUJFWSA-N 401.532 4.508 0 50 HJAA O=C(Nc1cccc(Br)c1)/C(=C\c1ccco1)NC(=O)c1cccs1 8387464 QBBYWHWSPMTEME-RVDMUPIBSA-N 417.284 4.513 0 50 HJAA COc1ccc(C(=O)c2cc3c(cc2NC(=O)c2cccc(Cl)c2)OCCO3)cc1 9289079 KJFMDMYYPOOOSY-UHFFFAOYSA-N 423.852 4.603 0 50 HJAA CO[C@@H](c1ccc2c(c1)CN(C(=O)c1ccc3c(c1)OCO3)CCO2)C1CCCCC1 11815169 JQUPFPJRQRYJGU-XMMPIXPASA-N 423.509 4.718 0 50 HJAA O=C1CC[C@@H](CCNCc2ccccn2)N1CCC(c1ccccc1)c1ccccc1 15002062 RNYRRVIUFNUZFD-VWLOTQADSA-N 413.565 4.775 0 50 HJAA CCC(=O)c1ccc(Oc2c(F)c(F)c(/C=C/CN3CCOCC3)c(F)c2F)cc1 16474974 GWOQRPXMYLGCPX-ONEGZZNKSA-N 423.406 4.973 0 50 HJAA O=C1[C@H]2CCCC[C@H]2C(=O)N1c1nn(Cc2ccc(Cl)cc2Cl)cc1Cl 17089378 QCSWQQDTZIGOSD-BETUJISGSA-N 412.704 4.571 0 50 HJAA FC(F)(F)c1ccccc1CN1CCN(Cc2ccc(Br)cc2)CC1 19781984 UDZDDYCLLGUOIJ-UHFFFAOYSA-N 413.281 4.786 0 50 HJAA COc1ccc(C2=NN(C(C)=O)[C@@H](c3cc4cccc(OC)c4nc3Cl)C2)cc1 170612609 HHGLLDVBTRIVBO-LJQANCHMSA-N 409.873 4.603 0 50 HJAA C[C@@H](NC(=O)CN1CCCC[C@H]1c1nc2ccccc2s1)c1cc2ccccc2o1 239274870 AUWGLUHSDQKTAB-APWZRJJASA-N 419.550 5.447 0 50 HJAA COc1ccc(C2=NN3[C@H](c4cccc(OC)c4OC)Oc4ccccc4[C@H]3C2)cc1 245246051 GSLYBNOVVGWYFI-BWKNWUBXSA-N 416.477 4.955 0 50 HJAA O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CC[C@H](c4ccccc4F)C3)ccc21 730506735 NNIUQPWZDKVZFS-CYFREDJKSA-N 415.464 4.910 0 50 HJAA C[C@@H](NC(=O)N[C@@H]1CCCN(C)C1)c1nc(-c2ccc(Cl)cc2Cl)cs1 1875262744 VKXZKBARBGTFEA-DGCLKSJQSA-N 413.374 4.571 0 50 HJAA Cc1cc(Br)cc2cc(C(=O)NCc3c[nH]nc3-c3ccccc3)oc12 1875319848 VMJKCMQGVCEABY-UHFFFAOYSA-N 410.271 4.824 0 50 HJAA Cc1noc(C)c1COc1ccccc1C(=O)O[C@H](C)c1cc(Br)no1 1875357381 FEVZIYWILSDVTC-GFCCVEGCSA-N 421.247 4.539 0 50 HJAA CC(C)(C)OC(=O)C1(NC(=O)c2cnc(-c3ccc(Cl)cc3)s2)CCCC1 2325827170 YDGZZKUUSAIQLT-UHFFFAOYSA-N 406.935 4.848 0 50 HJAA CCCOC[C@H](Cc1cccc(Br)c1)Nc1ncnc2ccc(O)cc12 2325840304 WZPZTFUQCMRWJK-INIZCTEOSA-N 416.319 4.548 0 50 HJAA O=C(Nc1nc(-c2ccccc2)cs1)[C@H]1CCCN1C(=O)OCc1ccccc1 829472 VCYWPDBDGYFVMY-LJQANCHMSA-N 407.495 4.550 0 50 HJAA Cc1cccc(C)c1NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 839829 VQIZRHJGOCNVJD-UHFFFAOYSA-N 408.523 4.522 0 50 HJAA O=C(Nc1ccccc1)/C(=C\c1ccccc1)NC(=O)c1ccccc1Br 857447 KCIDKKUYGPRWRD-HMMYKYKNSA-N 421.294 4.859 0 50 HJAA Cc1cc(Cl)ccc1NC(=O)COc1ccc(C(=O)NCCc2ccccc2)cc1 954914 VCSNNDAPPRRTFJ-UHFFFAOYSA-N 422.912 4.638 0 50 HJAA O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1cccc(Br)c1 1108230 OBZIHXUMHFMRGY-UHFFFAOYSA-N 409.283 4.631 0 50 HJAA CC(C)c1ccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 1161536 UFHBQAFOTXNYLC-UHFFFAOYSA-N 415.342 4.522 0 50 HJAA CCOc1cc(/C=C2\NC(=S)N(C)C2=O)ccc1OCc1cccc2ccccc12 1181102 SPNXAIGOHNZJRL-MOSHPQCFSA-N 418.518 4.505 0 50 HJAA C[C@@H](OC(C)(C)C)[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 2386928 UFJMOCVIPRJMLW-QVKFZJNVSA-N 411.498 4.572 0 50 HJAA O=C(NC(=S)N(CC1CCC1)C[C@@H]1CCCO1)c1ccc(-c2ccccc2)cc1 2884859 YKBLWHDPDJYPSC-QFIPXVFZSA-N 408.567 4.649 0 50 HJAA COc1ccc([C@H](CNC(=O)c2oc3ccc(F)cc3c2C)N2CCCCC2)cc1 8867633 RLJPNDWEDCVUCZ-NRFANRHFSA-N 410.489 4.846 0 50 HJAA O=C(c1ccc2cc[nH]c2c1)N1CC[C@@]2(CCCN(Cc3cccc(F)c3F)C2)C1 12297645 WNOKWJANLNHIIZ-XMMPIXPASA-N 409.480 4.574 0 50 HJAA CCN(CC1CCN(CCc2ccccc2C)CC1)C(=O)c1ccc(C(C)=O)cc1 12441577 AMHTXAFYVVBULC-UHFFFAOYSA-N 406.570 4.614 0 50 HJAA COC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]12C 19911776 LOJPGRHPJBGMMF-JMLRKYPHSA-N 404.591 4.775 0 50 HJAA CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)[C@@H]1CCN(Cc2ccccc2)C1 44127037 WKOAMSSNOQWQQY-DHIUTWEWSA-N 410.558 4.619 0 50 HJAA COc1ccc(F)c2[nH]c(C(=O)N[C@@H]3CN(Cc4ccccc4)C4(CCCC4)C3)cc12 1875320685 UZZBORJRBBBNQS-SFHVURJKSA-N 421.516 4.633 0 50 HJAA Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)cc1 894975 ONCMGAXZSHQYFY-XMMPIXPASA-N 405.881 4.656 0 50 HJAA CCOc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2)cc1Br 1174059 WXRLMLYREFJYMK-UHFFFAOYSA-N 413.724 4.628 0 50 HJAA CCN(CC)[C@@H]1C(=O)Nc2ccc(Br)cc2[C@H]1c1ccccc1Cl 1175041 KUMGQXUTBQSYMW-MSOLQXFVSA-N 407.739 4.897 0 50 HJAA CCCOC(=O)c1ccc(NC(=O)c2ccc(Cn3nc(C)c(Cl)c3C)o2)cc1 2764092 LSVXXSPGUOJPCJ-UHFFFAOYSA-N 415.877 4.614 0 50 HJAA Cc1cccc(-n2c([C@@H](C)Cn3nc(C)c(Br)c3C)n[nH]c2=S)c1C 6912979 DRWAPUZTNWNCJD-NSHDSACASA-N 420.380 4.926 0 50 HJAA Cc1ccccc1NC(=S)Nc1ccn(Cc2ccc(Br)cc2)n1 13330796 FVXGLNSJAAKODO-UHFFFAOYSA-N 401.333 4.811 0 50 HJAA CSc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20481941 CXBQKQSOANHKSF-UHFFFAOYSA-N 402.563 4.956 0 50 HJAA CCOc1ccc([C@@H]2Cn3nc(-c4nc(-c5ccccc5C)no4)cc3CO2)cc1 263618054 RADBRSPKNAGXNV-NRFANRHFSA-N 402.454 4.579 0 50 HJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@@H](c3cccnc3)C2=C1O 409415426 HNLABORXZYCULU-OAQYLSRUSA-N 400.482 4.542 0 50 HJAA O=C(N[C@@H]1CCOc2ccc(F)cc21)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 731587426 TXWRWZKMDWLPJI-FYYLOGMGSA-N 417.436 4.534 0 50 HJAA O=C(COc1ccc(C(=O)c2ccccc2Cl)cc1)NCc1cc2ccccc2[nH]1 2325727213 MKYBUQKXSQGNSV-UHFFFAOYSA-N 418.880 4.748 0 50 HJAA COC(=O)c1ccc(NC(=O)/C=C/c2ccc(OCc3ccccc3)c(OC)c2)cc1 951276 IVBSOTOJPXPKMD-OQLLNIDSSA-N 417.461 4.713 0 50 HJAA O=C(NCc1ccc(F)cc1)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 1116580 GDARNDOPLBHDTG-UHFFFAOYSA-N 400.409 4.700 0 50 HJAA CC[C@@H](C)c1ccc(OCC(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)cc1 1119242 KWWCCBAFCVQKKX-UONOGXRCSA-N 400.544 4.503 0 50 HJAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1ccc(F)c(Cl)c1 1165783 LOKJXTBLJFUSDT-UJKMTWAASA-N 403.840 4.876 0 50 HJAA Cc1ccc(C(=O)COC(=O)[C@H](CC(=O)c2ccccc2)Nc2ccccc2C)cc1 2819251 HHBGVMROSGRCIC-QHCPKHFHSA-N 415.489 4.783 0 50 HJAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCCc1ccc(F)cc1 6145358 IUZBIVNPZGWXKU-UHFFFAOYSA-N 414.527 4.870 0 50 HJAA CN(C1CCCCC1)[C@H](CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 6809546 VGUHAKIUPROFNV-OAQYLSRUSA-N 406.979 4.624 0 50 HJAA COc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1OC 8697739 JWLPCYMNMLHBRN-UHFFFAOYSA-N 419.886 4.950 0 50 HJAA Cc1cc(C)c(CN2CCC3(CC2)C[C@H]3C(=O)NCCCc2ccccc2)cc1C 12149936 YXVPLWQVTZBCIL-VWLOTQADSA-N 404.598 4.963 0 50 HJAA CC(=O)c1cc(C(=O)N2CCC[C@@H](CCC(=O)Nc3ccc(F)cc3C)C2)cs1 12438016 MEZXNWUMNVBUEN-INIZCTEOSA-N 416.518 4.669 0 50 HJAA Cc1ccccc1CCN1CCC[C@H](CN(C)C(=O)c2cc(-c3ccccc3)no2)C1 12580865 XGEJLBFSWWFBRD-OAQYLSRUSA-N 417.553 4.677 0 50 HJAA Cc1ncsc1CCC(=O)N1CCC[C@H](C(=O)c2ccc3c4c(cccc24)CC3)C1 12755219 HVYDUMUHFOPYFT-IBGZPJMESA-N 418.562 4.757 0 50 HJAA CCNCc1cc2cc3c(cc2n(Cc2cccc(C(F)(F)F)c2)c1=O)CCC3 14888236 MOPSHEDNZLMBHV-UHFFFAOYSA-N 400.444 4.667 0 50 HJAA Cc1cc(C(=O)N2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)n[nH]1 15074073 OWJJHIOWWYIPGK-UHFFFAOYSA-N 422.916 4.529 0 50 HJAA CCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 17088091 CALZJSJQYXFHJH-UHFFFAOYSA-N 408.571 4.937 0 50 HJAA O=C(c1ccc(-c2ccccc2CO)nc1)N1CCC(CCc2ccccc2)CC1 71615281 TWKIPCQRVIFOAY-UHFFFAOYSA-N 400.522 4.726 0 50 HJAA CCCC[C@H]1CN(c2cccc(-c3ccccc3)c2)C(=O)CN1C(=O)c1cscn1 82156063 HEUZGRSFVASIBJ-NRFANRHFSA-N 419.550 4.858 0 50 HJAA Cc1cc2oc(C(=O)Nc3cccc(S(=O)(=O)C(F)F)c3)c(C)c2cc1Cl 334163400 ZWIQVMWVCCBMEZ-UHFFFAOYSA-N 413.829 4.952 0 50 HJAA COC(=O)C[C@H](NC(=O)[C@@H]1C[C@@]1(C)c1ccccc1)c1cc(Cl)cc(Cl)c1 1875346653 KMQJIYILOKTYGR-WFXMLNOXSA-N 406.309 4.692 0 50 HJAA Cc1c(Br)cccc1C[C@H](CO)CN[C@@H](CC(C)C)c1ccccn1 2325841881 ISADJHXGLWDYAT-UWJYYQICSA-N 405.380 4.681 0 50 HJAA O=C(Nc1ccccc1Br)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 1054012 GLCXNSAXWGCQID-UHFFFAOYSA-N 421.722 4.593 0 50 HJAA Cc1cccc(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 1146060 JDSAWZUXLQJUKL-GOSISDBHSA-N 424.522 4.581 0 50 HJAA CCOc1cc(/C=C2\SC(=N)NC2=O)ccc1OC(=O)c1cccc2ccccc12 1197881 YHZVYKMXBBUZMC-MOSHPQCFSA-N 418.474 4.596 0 50 HJAA COc1ccccc1OCc1ccc(C(=O)Nc2ccn(Cc3cccc(F)c3)n2)o1 2796405 NTPGSKYOBGNURZ-UHFFFAOYSA-N 421.428 4.503 0 50 HJAA Nc1c(C(=O)Nc2nnc(-c3ccccc3)s2)sc2nc3c(cc12)CCCCC3 9992869 FGRXYHXHXBKKAK-UHFFFAOYSA-N 421.551 4.918 0 50 HJAA CC(C)(C)c1ccc(C(=O)[C@H]2CCCN(Cc3ccc(N4CCNC4=O)cc3)C2)cc1 15066273 XCQYQRMPOHJRSE-NRFANRHFSA-N 419.569 4.609 0 50 HJAA CC[C@H]1CCc2c(sc(NC(=O)CCC(=O)O)c2C(=O)Nc2ccccc2C)C1 17090012 ZEBLQYBJYVKFKR-AWEZNQCLSA-N 414.527 4.627 0 50 HJAA CCOc1cc2c(cc1OCC)[C@H](c1cc(Br)ccc1OC)CC(=O)N2 17092099 XNRDGLCDGUAXMP-CYBMUJFWSA-N 420.303 4.729 0 50 HJAA 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]3C(=O)C[C@]12C 36372067 XAAOVQCJMNBXLL-UOFXIAQYSA-N 404.591 4.775 0 50 HJAA COc1ccc2sc(NC(=O)CSc3nc4cc(Cl)ccc4[nH]3)nc2c1 45068046 AQEDYZKKGRGPGG-UHFFFAOYSA-N 404.904 4.565 0 50 HJAA O=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 239203376 SFVLIEZTBJKXKQ-PVFTVIPPSA-N 411.310 4.802 0 50 HJAA CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H](NC(=O)c2c(F)cc(C(F)(F)F)cc2F)C1 253419561 PLLVHUDTIZZOFO-VXGBXAGGSA-N 422.394 4.549 0 50 HJAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(N(C)C)cc4)c3n2)cc1 649544 UOAMMCFAVIXGEU-UHFFFAOYSA-N 421.451 4.961 0 50 HJAA O=c1c2ccccc2n(Cc2ccc(Cl)cc2)c(=O)n1Cc1ccc(Cl)cc1 1035334 FXDCWNHGMSHGDN-UHFFFAOYSA-N 411.288 4.567 0 50 HJAA Cc1cccc(-n2c(C)nnc2SCC(=O)Nc2cccc(Cl)c2Cl)c1 1118343 XJZDBECQIMYOCT-UHFFFAOYSA-N 407.326 4.922 0 50 HJAA CCOC(=O)N1CC(=O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1Cl 1194018 CPTPUIGLTYDOMU-KRWDZBQOSA-N 423.694 4.603 0 50 HJAA CC1=C(C(=O)Nc2cccc(C)c2)[C@@H](c2ccc3c4c(cccc24)CC3)NC(=S)N1 1197787 MTBHGJZUPCRGBN-HSZRJFAPSA-N 413.546 4.678 0 50 HJAA O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1ccc(Cl)c(Cl)c1 1781319 UZKOTGMPLOLGIO-UHFFFAOYSA-N 405.281 4.789 0 50 HJAA Cc1nc(SCCCCN2C(=O)c3ccccc3C2=O)c2c3c(sc2n1)CCC3 2083487 NDGFTURFCRKBCT-UHFFFAOYSA-N 423.563 4.657 0 50 HJAA O=C(Nc1ccc(NC(=S)NC(=O)c2cccc3ccccc23)cc1)c1ccco1 4677148 RNXPYRKYRAMDSR-UHFFFAOYSA-N 415.474 4.812 0 50 HJAA CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C(=O)Cc1cccc(F)c1F 11760828 YSNMGOBAUCYLPW-UHFFFAOYSA-N 420.931 4.574 0 50 HJAA COc1ccccc1CN1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1 11765717 RBGPYBDIKIZVQL-UHFFFAOYSA-N 424.932 4.635 0 50 HJAA c1csc(CN(CC2CCN(C3Cc4ccccc4C3)CC2)C[C@H]2CCCO2)c1 11816565 XAYPQRFJHUVAHF-XMMPIXPASA-N 410.627 4.609 0 50 HJAA O=c1c(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccn2)coc2ccccc12 12297852 CPCZNMIDNLWUIX-VWLOTQADSA-N 407.473 4.817 0 50 HJAA Cc1nc(Nc2ccc(NC(=O)Nc3cccc(C)c3C)cc2)cc(-n2ccnc2)n1 36705819 MPDUODLZFULONF-UHFFFAOYSA-N 413.485 4.975 0 50 HJAA O=C(CCCc1ccc2nc(O)[nH]c2c1)N1C[C@H](c2ccccc2)[C@@H]2CCCC[C@H]21 485611348 DKYVMGPESHVQNP-MIZPHKNDSA-N 403.526 4.776 0 50 HJAA O[C@H](COc1ccc(OCc2cccnc2)cc1)COc1ccc2ccccc2c1 2325705550 CJLGTOJHOAHRSD-JOCHJYFZSA-N 401.462 4.633 0 50 HJAA Cc1cccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)c1 2325729659 QIQGTYOAOSFGHF-QXLXQBSBSA-N 420.440 4.905 0 50 HJAA COCCn1c(C(=O)Nc2ccc(-c3noc(C(F)F)n3)cc2)cc2ccccc21 2325737538 RKQDZISMNQEGJO-UHFFFAOYSA-N 412.396 4.528 0 50 HJAA Cc1c(Cc2ccccc2)c(=O)oc2cc(OCc3ccc(C(=O)O)cc3)ccc12 622142 XYTMZIZVSLIKBW-UHFFFAOYSA-N 400.430 4.969 0 50 HJAA biogenic COc1cccc(NC(=O)N(C(=O)Nc2cccc(OC)c2)c2cccc(OC)c2)c1 639428 PJDWNFQRUGNJFL-UHFFFAOYSA-N 421.453 4.983 0 50 HJAA O=C(NC(=S)Nc1ccc(NC(=O)c2ccccc2)cc1)c1ccc(Cl)cc1 807089 SRGDEOQGGQNXIC-UHFFFAOYSA-N 409.898 4.719 0 50 HJAA CCOC(=O)c1c(NC(=O)CCc2ccc(OC)cc2)sc2c1CCCCC2 2750372 REOOTMVNEDCNGD-UHFFFAOYSA-N 401.528 4.774 0 50 HJAA O=S(=O)(c1ccccc1)c1nc(-c2ccc(F)cc2)oc1NCc1ccccc1 3642045 OILNEPOBARRLRR-UHFFFAOYSA-N 408.454 4.926 0 50 HJAA aggregator CS(=O)(=O)Nc1ccccc1C(=O)Nc1ccc(CSc2ccccc2)cc1 4756982 HDQFLXPUPSXBTB-UHFFFAOYSA-N 412.536 4.603 0 50 HJAA CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2c(Cl)cccc2Cl)NC(=S)N1 5059452 BJZAXZOXPGOKCI-INIZCTEOSA-N 410.301 4.564 0 50 HJAA C[C@@](Cc1ccc(F)cc1)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 8700683 HGCDIHMFXNGCRG-VWLOTQADSA-N 419.452 4.750 0 50 HJAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@H]2NCc1ccc2c(c1)OCCO2 11662643 TYMOZEBBHAFNSA-HXUWFJFHSA-N 403.526 4.755 0 50 HJAA Cc1ccc2c(c1)CN(C(=O)c1cc(C(F)(F)F)n[nH]1)C[C@H](c1ccsc1)O2 12217436 VKQICYFZNIVHRT-MRXNPFEDSA-N 407.417 4.575 0 50 HJAA O=C(/C=C/c1cccs1)N1CC[C@H]2[C@H](CCC(=O)N2CCC2CCCCC2)C1 14991411 RYTHLISITGDRKC-HKUNNYQMSA-N 400.588 4.571 0 50 HJAA CCn1cc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(-c4cccc(C)c4)c3n2)cn1 20604492 JECYRYMNEWHKQG-UHFFFAOYSA-N 413.453 4.573 0 50 HJAA O=c1/c(=C/c2ccccc2OCc2ccc(Cl)cc2)sc2nc3ccccc3n12 22215413 BZKBJTLRJROHLM-BKUYFWCQSA-N 418.905 4.689 0 50 HJAA COc1ccc(CN2CCC[C@H](c3n[nH]cc3-c3ccc(F)c(F)c3)C2)c(OC)c1 42972154 IGBOOWMQOASPEL-KRWDZBQOSA-N 413.468 4.752 0 50 HJAA O=C(c1cn(-c2ccc(Cl)c(Cl)c2)cn1)N1CCC[C@@H](c2nccs2)C1 225484640 LQNBBVSIQKQDIS-GFCCVEGCSA-N 407.326 4.655 0 50 HJAA COc1ccccc1[C@@H]1[C@@H]2CCCC[C@]2(O)CCN1CC(=O)Nc1ccc(C)cc1C 245313093 ZXPIQNFUJMPRQO-BYXVTNLJSA-N 422.569 4.619 0 50 HJAA Cc1nn(C)c(C)c1/C=C1/C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@H]1O 253534517 IFDSJTUAVYQLDO-SEKBZUCNSA-N 412.618 4.795 0 50 HJAA C[C@@H](NC(=O)N(C)CCC1CCN(c2ccncc2)CC1)c1cccc(Cl)c1 487286261 FHZXJMRPGPAGSW-QGZVFWFLSA-N 400.954 4.744 0 50 HJAA O=C(Nc1nc(-c2ccc(F)cc2)ns1)c1coc(-c2c(F)cccc2F)n1 1360575786 OVJQBCPZNCDZFR-UHFFFAOYSA-N 402.357 4.530 0 50 HJAA CN(Cc1cnn(-c2ccc(F)cc2)c1)C(=O)c1ccc(N2CCCC2)c(Cl)c1 1506399348 MBCTUKUVRSEDGI-UHFFFAOYSA-N 412.896 4.537 0 50 HJAA C[C@H](NC[C@H](O)COc1ccccc1OC(F)F)[C@@H]1CCC[C@@H]1c1ccccc1 1875338595 DCOSZNNEUQBCOB-FRYIKTPZSA-N 405.485 4.590 0 50 HJAA c1ccc(CN2CCC[C@H]2CNc2nc(-c3ccccn3)nc3sccc23)cc1 1875339748 WQKOOSKXRDXNLF-SFHVURJKSA-N 401.539 4.830 0 50 HJAA COc1cccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C)cc2)N2NC=NC2=N3)c1 635843 TUPLZYHCEXMIBU-DQEYMECFSA-N 422.488 4.808 0 50 HJAA O=S(=O)(c1ccc(Br)cc1)N1CCS[C@H]1c1ccc(Cl)cc1 713692 PJAVOUZPJCYLGJ-HNNXBMFYSA-N 418.765 4.539 0 50 HJAA COC(=O)c1cc(Br)ccc1NC(=O)COc1cc(C)ccc1C(C)C 942069 BKTAQAHEZUMUHJ-UHFFFAOYSA-N 420.303 4.685 0 50 HJAA CCCSc1nnc2c(n1)O[C@@H](c1ccc(O)c(OCC)c1)Nc1ccccc1-2 2912417 DQIWTQUOODDRTG-IBGZPJMESA-N 410.499 4.648 0 50 HJAA Cc1cc(O)c(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cc1C 4810277 WCKCFDLGAABPCP-UHFFFAOYSA-N 406.507 4.715 0 50 HJAA CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)N[C@H](C)c1ccccc1 13125112 MZQHGCPWYMAKLI-BAYXNVEISA-N 414.505 4.734 0 50 HJAA biogenic O=C(Nc1cccc(Sc2ccc(Cl)cc2)c1)N1CC[C@@H](N2CCCC2=O)C1 484509381 ZKNZRQNHNVUMRD-QGZVFWFLSA-N 415.946 4.720 0 50 HJAA COc1cc(NS(=O)(=O)c2ccc(Cl)c3ccccc23)c(OC)cc1Cl 1775970981 BJYBMGXEJFIIPW-UHFFFAOYSA-N 412.294 4.965 0 50 HJAA CC1(C)Cc2cccc(OCCC(=O)NCc3ccc(-c4cccnc4)cc3)c2O1 1875260981 CMNFPUKMFNVYQZ-UHFFFAOYSA-N 402.494 4.547 0 50 HJAA O=c1cc(CSc2cc(-c3ccccc3)c3cc4c(cc3n2)OCCO4)occ1O 2325733345 VIFZGWPPETYQJB-UHFFFAOYSA-N 419.458 4.624 0 50 HJAA O=C(c1cc(O)nc2ccccc12)N1CC[C@@H](c2ccc(C(F)(F)F)cc2F)C1 2325869159 ATOXUMCTKMFMGW-GFCCVEGCSA-N 404.363 4.728 0 50 HJAA CSc1nnc2c(n1)O[C@@H](c1ccc(F)cc1)Nc1ccc(Br)cc1-2 683321 BADOSQDOGRIXCV-HNNXBMFYSA-N 419.279 4.665 0 50 HJAA Cc1cc(I)ccc1NC(=O)COc1ccc(C(C)C)cc1 940165 FLECNNJPWPYGMB-UHFFFAOYSA-N 409.267 4.741 0 50 HJAA COc1cc(COc2cc3oc(=O)c4c(c3cc2Cl)CCC4)cc(OC)c1OC 950433 OLMXZAPSAZRKGU-UHFFFAOYSA-N 416.857 4.540 0 50 HJAA biogenic COc1ccc(NC(=O)COc2ccc3c(=O)c(-c4ccc(F)cc4)coc3c2)cc1 1123215 IOMYLTGQUKYYIA-UHFFFAOYSA-N 419.408 4.625 0 50 HJAA CCc1ccc(OCC(=O)Nc2ccc(I)cc2C(C)C)cc1 1160871 UYCFMIWOJSQPBO-UHFFFAOYSA-N 423.294 4.995 0 50 HJAA COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OC)c(OC)c2)cc1 1250510 WXDUNGYJXQGYNK-PXDATVDWSA-N 416.477 4.955 0 50 HJAA CCC(CC)COC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1cc(OC)ccc1OC)C2 4912797 CCAJABQRIQXUEH-MRXNPFEDSA-N 413.514 4.846 0 50 HJAA CN(C1CCCCC1)[C@@H](CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 6809545 VGUHAKIUPROFNV-NRFANRHFSA-N 406.979 4.624 0 50 HJAA Cc1cccc(-c2ncc(CN3CCC[C@](CO)(Cc4ccc(F)cc4F)C3)cn2)c1 11816408 BJIALZRZTNBOPI-VWLOTQADSA-N 423.507 4.547 0 50 HJAA CN(C(=O)c1ccc2cccc(Cl)c2n1)[C@H]1CCCN(Cc2ccccc2F)C1 12714560 ADNKDKFKVBGWNQ-SFHVURJKSA-N 411.908 4.764 0 50 HJAA Cc1scc(C(=O)Nn2c(=S)[nH]c3sc4c(c3c2=O)CCCCCC4)c1C 17091976 UXRARLJYBIFUFG-UHFFFAOYSA-N 419.597 4.842 0 50 HJAA Cc1c([C@H](C)[C@H]2NC[C@@H](C)C[C@H]2O)ccc2c1C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C 96306285 MALFODICFSIXPO-PWNXUHTHSA-N 409.614 4.595 0 50 HJAA biogenic COc1ccc(OCc2nnc(SCC(=O)Nc3cccc4ccccc34)o2)cc1 220970327 DBOFMFGYPTYTBP-UHFFFAOYSA-N 421.478 4.541 0 50 HJAA C[C@H](c1cc2ccccc2o1)N(C)S(=O)(=O)c1ccc(F)c(Br)c1 439250307 UIWRYJHVRXXJLX-LLVKDONJSA-N 412.280 4.716 0 50 HJAA c1cncc(CN(Cc2ccc3c(c2)OCO3)Cc2ccc([C@@H]3CCCCO3)o2)c1 829070309 LORORQVOCKJMRG-NRFANRHFSA-N 406.482 4.847 0 50 HJAA C[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc2c(c1)CC(=O)N2 916432213 DQCIECSVGZDMIQ-MRXNPFEDSA-N 407.473 4.887 0 50 HJAA CN(C)CC1(O)CCN(Cc2ccc3c(c2)C2c4ccccc4C3c3ccccc32)CC1 952988795 PHZCQOCPMBDQFR-UHFFFAOYSA-N 424.588 4.562 0 50 HJAA COc1ccc(C(=O)[C@H](C)Oc2ccc(NC(=O)c3cccc(OC)c3)cc2)cc1 992997 UHADZISXBIZLGO-INIZCTEOSA-N 405.450 4.606 0 50 HJAA C[C@@H]1CCc2c(sc3ncn4nc(Cn5nc(C(F)F)cc5C(F)F)nc4c23)C1 2789553 QCOCTVUTAKLGPX-MRVPVSSYSA-N 424.427 4.584 0 50 HJAA 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 3978020 UWFYSQMTEOIJJG-PIDLQVJFSA-N 416.945 4.608 0 50 HJAA CSc1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c1 4756903 ZVVGVYIFKXPLHB-UHFFFAOYSA-N 412.536 4.770 0 50 HJAA COc1cc(CN2CCCn3c4c(c5cc(C)ccc53)CCC[C@H]42)cc(OC)c1O 5032496 YBEGIMIGWSUBTG-OAQYLSRUSA-N 406.526 4.956 0 50 HJAA CCOc1ccccc1[C@H]1SCC(O)=Nc2c1c(O)nn2[C@H]1CCOC(C)(C)C1 5673300 GLHRZKVTMZEJED-SCLBCKFNSA-N 417.531 4.542 0 50 HJAA CCN1CC[C@]2(CCN(C(=O)c3ccc4oc(Cc5ccc(Cl)cc5)nc4c3)C2)C1 12302077 UUGVHJCJKMCXGF-DEOSSOPVSA-N 423.944 4.630 0 50 HJAA O=C(c1ccccc1-c1ccc(F)cc1)N1CCC(CO)(Cc2ccccc2)CC1 12579979 KXFRFKNCZYIFOK-UHFFFAOYSA-N 403.497 4.950 0 50 HJAA Cc1cc2cc(C(=O)N(C)C[C@@H]3CCCN(CCc4ccc(F)cc4)C3)ccc2o1 12587556 SDIFCODNZRSHGC-FQEVSTJZSA-N 408.517 4.907 0 50 HJAA CCOc1cccc2cc(C(=O)Nc3sc(C(C)C)cc3C(=O)OC)c(=N)oc12 17089854 XXDGJIDMXBUXSE-UHFFFAOYSA-N 414.483 4.535 0 50 HJAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2CCCn2cccn2)c(F)c1 20202014 ZBLPDQRKUZVVQY-DEOSSOPVSA-N 404.489 4.550 0 50 HJAA Cc1nn(-c2ccc(C(=O)O)cc2)c2nc(-c3ccc(O)cc3)cc(C(F)(F)F)c12 20604417 IRSKAGQZHPMSOW-UHFFFAOYSA-N 413.355 4.819 0 50 HJAA O=C(CN1CCN(C23CC4CC(CC(C4)C2)C3)CC1)Nc1cc(Cl)ccc1Cl 23095810 YRTOEGSCQUVYQS-UHFFFAOYSA-N 422.400 4.518 0 50 HJAA CC[C@H](NC(=O)c1c(F)c(F)c(C(=O)N[C@@H](CC)C(C)C)c(F)c1F)C(C)C 170610267 TVKFJDIRXKMZFL-RYUDHWBXSA-N 404.448 4.572 0 50 HJAA COC(=O)/C=C1\CC[C@@H]2[C@H]3CC=C4C=C(N5CCCC5)CC[C@@]4(C)[C@@H]3C(=O)C[C@]12C 257358876 WWWFGNPHCWUJER-RWKKTWHUSA-N 409.570 4.817 0 50 HJAA CCc1cc(C(=O)N[C@H](c2ccc3c(c2)CCO3)c2cc(Cl)ccc2Cl)on1 2325825111 DVNIHTCMVDFKMC-HXUWFJFHSA-N 417.292 4.998 0 50 HJAA O=C1c2ccccc2-c2c1cccc2C(=O)N1CCN(c2ccc(Cl)cc2)CC1 623792 XSSLALNXKNXXTB-UHFFFAOYSA-N 402.881 4.514 0 50 HJAA Cc1nn(C(=O)c2c(-c3c(F)cccc3Cl)noc2C)c(C)c1Br 1000954 OACUNADUDCNJDD-UHFFFAOYSA-N 412.646 4.707 0 50 HJAA COC(=O)c1sc2nc(-c3ccccc3)nc(NC(=O)c3ccccc3)c2c1C 1186508 YKTJWDKUZBXPIR-UHFFFAOYSA-N 403.463 4.706 0 50 HJAA COc1cc(C)ccc1OCCOCCOc1ccc(C(=O)c2ccccc2)cc1 2984309 YQVOTAWDEVETTI-UHFFFAOYSA-N 406.478 4.709 0 50 HJAA Cc1ccc(COc2ccc(C(=O)N3N=C(C(C)C)C[C@@]3(O)C(F)(F)F)cc2)cc1 4811207 NGYQJNPUBYZMMO-OAQYLSRUSA-N 420.431 4.683 0 50 HJAA COc1cc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3S2)ccc1O 5441735 LEFSSOXXUTTWQA-HXUWFJFHSA-N 409.463 4.726 0 50 HJAA biogenic CCn1nc(C)c(CN2CCC[C@@H](C(=O)c3ccc4cc(OC)ccc4c3)C2)c1C 11753368 CKZYTRBOPXJVBW-JOCHJYFZSA-N 405.542 4.777 0 50 HJAA COc1ccc(CN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)c(F)c1 11821835 BDTRLGRDFNEJRU-UHFFFAOYSA-N 411.565 4.886 0 50 HJAA CCn1ccnc1CN1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(F)c(OC)c1 11935179 BIPHEYBJJWDGFX-XMMPIXPASA-N 404.489 4.680 0 50 HJAA COCCOC1CCN(Cc2nc(-c3ccc(-c4ccccc4)cc3)oc2C)CC1 11954197 TYDDVWMFKGMGTM-UHFFFAOYSA-N 406.526 4.944 0 50 HJAA Cc1ccc(CCC(=O)Nc2ccc3c(c2)CN(C(=O)C2=CCCCC2)CC3)cc1 12707030 IJFAWRMSVBMRPD-UHFFFAOYSA-N 402.538 4.951 0 50 HJAA O=C(NC[C@@H]1CCCN(C(=O)CCc2ccco2)C1)c1ccc(-c2ccccc2)cc1 12836524 SUEVWOXCEOMJPS-FQEVSTJZSA-N 416.521 4.548 0 50 HJAA C[C@H](Cc1ccc(F)cc1)N1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1 19952567 PCHRHEHDKHTDKM-LJQANCHMSA-N 410.533 4.536 0 50 HJAA CCN1CCC(N2CCC(C(=O)Nc3ccc(-c4cccc(C)c4)cc3)CC2)CC1 20451150 LCOFFWIUSOJGOO-UHFFFAOYSA-N 405.586 4.797 0 50 HJAA COc1ccc(C(=O)N2CCC[C@@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)o1 76949813 MVSWOSALLWQRSI-GOSISDBHSA-N 422.456 4.585 0 50 HJAA c1ccc(-c2cnc(-c3ccncc3)nc2[C@@H]2CCCN([C@H]3CCSC3)C2)cc1 244678920 IMFWWHSWTULOTP-RTWAWAEBSA-N 402.567 4.891 0 50 HJAA O=C(N[C@H]1CCOC2(CCSCC2)C1)c1cc(-c2ccco2)nc2ccccc12 771471989 WDPGUDGVVIKJHK-INIZCTEOSA-N 408.523 4.669 0 50 HJAA Cc1ccc(NC2(C(=O)NC[C@H](c3cccnc3)N3CCCCC3)CCCCC2)cc1 1506423138 CMMOCGOGFSBUOS-XMMPIXPASA-N 420.601 4.848 0 50 HJAA Cc1cccc(Nc2nc(N)nc(CN3CCCC[C@H]3CCc3cccs3)n2)c1 1529104405 OVJXXSFKMGIXMD-SFHVURJKSA-N 408.575 4.555 0 50 HJAA COc1ccc(-c2nc(C(=O)N3CCc4ccc(Cl)c(F)c4C3)cs2)cc1 1875341971 RBIAIIKEVNRAIT-UHFFFAOYSA-N 402.878 4.810 0 50 HJAA CCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3oc4cc(OC)ccc4c3C)C2)c2cccc(=O)n21 2356138526 NYDGCERJCLAQSU-QKLQHJQFSA-N 420.509 4.512 0 50 HJAA O=C(NC(=O)c1ccc(C(F)(F)F)cc1)Nc1ccc(OC(F)(F)Cl)cc1 718837 MIEZTZAORVQWDW-UHFFFAOYSA-N 408.710 4.835 0 50 HJAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(OCc3ccccc3)cc2)NC(=O)N1 956671 VIOXCGWRSOIUDP-HSZRJFAPSA-N 413.477 4.532 0 50 HJAA Cc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2C)cc1 1145214 LGPNYGODQQRMGC-UHFFFAOYSA-N 407.326 4.828 0 50 HJAA Cc1ccc(O)c(NC(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)c1 1516051 BPGKPWLVWGGYOQ-UHFFFAOYSA-N 412.371 4.681 0 50 HJAA O=C(NC(=S)Nc1ccc2c3c(cccc13)CC2)c1ccccc1Br 2979963 BJSOEOMGMDWJGC-UHFFFAOYSA-N 411.324 4.828 0 50 HJAA Cc1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)cc1NC(=O)c1ccc(Cl)cc1 4820700 QYBUMPKJXKRXIB-QZTJIDSGSA-N 412.873 4.506 0 50 HJAA CC(C)n1cc(CN2CCCC[C@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)cn1 11665207 YTDUNEMLLWNCLY-QFIPXVFZSA-N 419.529 4.645 0 50 HJAA Cc1nn(C)cc1-c1cc(-c2cn(C)nc2C)n(Cc2ccc(Cl)cc2Cl)n1 13960908 UZTZREQOBVZVFG-UHFFFAOYSA-N 415.328 4.656 0 50 HJAA CCCCN(Cc1ccccc1)C(=O)CCc1nnc([C@H](OC)c2ccccc2)o1 14971604 JQDGFJWBAFZWGG-HSZRJFAPSA-N 407.514 4.567 0 50 HJAA CCn1cc(CN2CCC(C(=O)Nc3ccc(-c4cccc(C)c4)cc3)CC2)cn1 15062150 XDEBIFCKPBWPIN-UHFFFAOYSA-N 402.542 4.729 0 50 HJAA O=C(Cc1nnc(NC(=O)Nc2ccc(Cl)cc2Cl)s1)Nc1ccccc1 17146131 XDVZBJBZAWDZQG-UHFFFAOYSA-N 422.297 4.670 0 50 HJAA O=C(CSc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O)N1CCCCC1 18285512 PKVPUPIBFOPBQS-UHFFFAOYSA-N 412.942 4.953 0 50 HJAA CCCC1([C@H](O)CCC[C@@H]2[C@H](CCCCCCC(=O)OC)C(=O)C[C@H]2O)CCC1 27639819 HOESNYASPMLJNB-YVNJGZBMSA-N 410.595 4.568 0 50 HJAA in-vitro Cc1ccc([C@H]2C=C(c3ccccc3)Nc3nc(NC(=O)c4cccs4)nn32)cc1 100865660 BBMBFPFBUORHRL-LJQANCHMSA-N 413.506 4.956 0 50 HJAA CC1(C)CN(C(=O)c2csc(Cc3ccccc3F)n2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1 225655571 GKEPLUBAHJVATM-DLYSWHJUSA-N 414.546 4.683 0 50 HJAA CCCCCn1cc[n+](-c2nc3ccccc3nc2N=[S@](=O)(O)c2ccccc2)c1 334157356 HDLCWSVHCXXRLY-UHFFFAOYSA-O 422.534 4.530 0 50 HJAA C[C@@H]1Cc2ccccc2[C@H]1NC(=O)N1CCC[C@H](c2nc(-c3cccc(F)c3)no2)C1 478050164 OYHRTUGMCQRWOK-YWMUFLPLSA-N 420.488 4.698 0 50 HJAA O=C(O)[C@@H]1CN(C(=O)[C@@H]2CCCC[C@H]2c2nc3ccccc3s2)Cc2ccccc21 1875257461 PIZKNMWAENMWNF-GUDVDZBRSA-N 420.534 4.781 0 50 HJAA CN(C[C@@H]1CCCN(c2cncc(Cl)n2)C1)C(=O)CC1CCC2(CCCC2)CC1 1875337061 QXPGZQPJDROTRY-IBGZPJMESA-N 419.013 4.946 0 50 HJAA Cc1ccc(C(=O)Nc2nc3n(n2)[C@H](c2ccccc2)C[C@@H](c2ccccc2)N3)cc1 1078005 MVZSXGUZYVRFII-VXKWHMMOSA-N 409.493 4.985 0 50 HJAA COc1ccc(C(=O)CSc2nnc(SCc3ccc(F)cc3)s2)cc1 1088276 KNFLKXPLMHWJMH-UHFFFAOYSA-N 406.529 4.953 0 50 HJAA Cc1cc(C)cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cccs3)c2)c1 1120161 PIAQJXHWBYBHEJ-UHFFFAOYSA-N 409.536 4.744 0 50 HJAA CCSc1nnc2c(n1)O[C@@H](c1ccc(SC)cc1)N(C(C)=O)c1ccccc1-2 1121107 IZLMNJNPJXRICJ-FQEVSTJZSA-N 424.551 4.817 0 50 HJAA CCOc1ccc(S(=O)(=O)Nc2cccc(-c3cn4ccc(C)cc4n3)c2)cc1 1122624 KILLMZLMKYIVER-UHFFFAOYSA-N 407.495 4.509 0 50 HJAA COc1ccc(C(=O)Nc2ccc(I)cc2Cl)cc1Cl 1217961 ZRMFVPVYOKARON-UHFFFAOYSA-N 422.049 4.859 0 50 HJAA COc1ccc(C(=O)N[C@H](Nc2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1 1232856 WRIIBOCXRBIPOS-HNNXBMFYSA-N 408.112 4.887 0 50 HJAA O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1cccc(Br)c1 5065407 YHYXCBSQRDPENQ-UHFFFAOYSA-N 401.304 4.764 0 50 HJAA N=C1S/C(=C\c2ccc(-c3ccc(F)cc3)o2)C(=O)N1c1ccc2c(c1)OCO2 5067739 YLHPFFGZAIWFPI-OZYICTPTSA-N 408.410 4.870 0 50 HJAA CCn1cc2nc(SCc3ccccc3Cl)n(CCc3ccccc3)c(=O)c2n1 8619226 HQEVRZHUYHPBOV-UHFFFAOYSA-N 424.957 4.801 0 50 HJAA Cc1ccc(C(=O)Nc2ccc(N3CCC(NCC4CCOCC4)CC3)cc2)c(C)c1 12152268 YKAZMKNGCLBBSW-UHFFFAOYSA-N 421.585 4.541 0 50 HJAA C[C@@H](Cc1cc(C(=O)N(C)Cc2nc3cc(Cl)ccc3[nH]2)on1)c1ccccc1 12242053 HVQKCSMMQBALHZ-AWEZNQCLSA-N 408.889 4.823 0 50 HJAA CSc1ccccc1OCc1cc(C(=O)N(C)[C@H](C)c2nc(C)cs2)no1 12710142 UQDLNYZBZOTOEN-CYBMUJFWSA-N 403.529 4.574 0 50 HJAA COc1cccc([C@@H]2Nc3c(C(=O)O)cccc3[C@@H]3c4ccccc4C[C@@H]32)c1OC 13479991 REQDACGXRQSKGJ-RRPUWOKSSA-N 401.462 4.873 0 50 HJAA Cc1c([C@@H](C)NCc2ccc(OCCO)cc2)cnn1-c1cccc2ccccc12 15075976 IJORBEVZXQRXLW-GOSISDBHSA-N 401.510 4.556 0 50 HJAA CSc1ncccc1C(=O)N1CCC[C@H](C(=O)c2cccc(C(F)(F)F)c2)C1 15077375 SZVSHNPCVXGDPR-AWEZNQCLSA-N 408.445 4.557 0 50 HJAA CC1CCN([C@H](CNC(=O)c2cc(-c3cccs3)on2)c2cccs2)CC1 15859993 MWZRNOQMMSUEJM-MRXNPFEDSA-N 401.557 4.668 0 50 HJAA CCCN1CCN(c2ccc(NC(=O)CCCc3cccs3)c(OCC)c2)CC1 225555544 PTPQIKMHHIAMTJ-UHFFFAOYSA-N 415.603 4.640 0 50 HJAA Cc1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2ON1c1ccccc1 226918564 GYMNKLBWYBVUMP-YPAWHYETSA-N 418.880 4.700 0 50 HJAA Cc1ccc(NC(=O)CN2CC[C@]3(O)CCCC[C@H]3[C@@H]2c2ccc(F)cc2)c(C)c1 245312541 VRUITDXLWLLLDF-GVXSCFBNSA-N 410.533 4.749 0 50 HJAA NC(=O)c1cc(Oc2cccc(Oc3ncnc4sc5ccccc5c34)c2)ccn1 440639002 LEBSFKMKKBMQBT-UHFFFAOYSA-N 414.446 4.923 0 50 HJAA C[C@H](NC(=O)Nc1cc(-c2cccc(Cl)c2)on1)c1ccc2c(c1)CCC(=O)N2 489534447 UFZHZSMWUJTAGE-LBPRGKRZSA-N 410.861 4.762 0 50 HJAA CC[C@H](NC(=O)c1c(N(C)C)noc1-c1ccc(F)c(OC)c1)c1ccc(F)cc1 1704333142 WHIZUIQZGDQMIY-KRWDZBQOSA-N 415.440 4.576 0 50 HJAA O=C([C@@H]1C[C@]12C(=O)Nc1ccccc12)N1CCC[C@@H]1c1cc(Cl)cc(Cl)c1 1875347083 QRTMEPVAIIANPF-YRISNDGFSA-N 401.293 4.567 0 50 HJAA O=C(Cn1nccc1-c1ccccc1)Nc1ccc(CSc2ccccn2)cc1 1875354881 RYAAWKYBEZXIGE-UHFFFAOYSA-N 400.507 4.876 0 50 HJAA Cc1nnc(SCC(=O)Nc2ccc(Cl)cc2Cl)n1-c1ccc(F)cc1 1141994 KUSKMODEHBAZPQ-UHFFFAOYSA-N 411.289 4.752 0 50 HJAA CCOC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)sc(C)c1CC 2742620 YVPNGKDHLKBQSH-UHFFFAOYSA-N 407.360 4.743 0 50 HJAA Cc1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cc1NC(=O)c1ccc(Cl)cc1 4821097 ZOISKPLTSQOPMV-MSOLQXFVSA-N 414.889 4.730 0 50 HJAA CC(=O)Nc1ccc(NC(=O)c2ccccc2-c2nc(-c3cccc(C)c3)no2)cc1 4821368 DTCBNGLIZNZILL-UHFFFAOYSA-N 412.449 4.923 0 50 HJAA O=C(NCCc1ccccc1)c1cnn2c1N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 8660808 XAMHOAKMLCKEJP-DOTOQJQBSA-N 420.460 4.577 0 50 HJAA COc1ccc2cc(CN[C@@H]3CCCc4ccccc43)c(N3CCSCC3)nc2c1 11787748 PUCNXYVCKFISDP-HSZRJFAPSA-N 419.594 4.964 0 50 HJAA O=C(c1cc(COc2cccc3cnccc23)on1)N1CCCC[C@@H]1c1ccccn1 11938369 QGJLWBWXUXTMKI-JOCHJYFZSA-N 414.465 4.564 0 50 HJAA CCCC[C@H]1CN(CCNC(=O)c2c(F)cccc2Cl)Cc2ccccc2O1 12100162 PRCILYIFIIDQOV-KRWDZBQOSA-N 404.913 4.662 0 50 HJAA CN(Cc1ccco1)C(=O)c1cc(Cl)ccc1OC1CCN(C2CCCC2)CC1 12208707 XKMLEGGEQLSHMP-UHFFFAOYSA-N 416.949 4.991 0 50 HJAA COc1ccc(C(=O)N2CCC[C@H](C(=O)Nc3cccc(-c4cccc(C)c4)c3)C2)o1 12594200 XGXDAYNRKJJVDM-FQEVSTJZSA-N 418.493 4.755 0 50 HJAA COc1cc(CN[C@H](C)c2cnn(-c3ccc(F)cc3F)c2C)cc(Cl)c1OC 12706527 PDBZZXXRBAFDTJ-GFCCVEGCSA-N 421.875 4.980 0 50 HJAA CCc1c(C)sc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c1C(=O)NC1CCCCC1 17092395 DUDOEVGSSAZMIO-IAGOWNOFSA-N 420.575 4.511 0 50 HJAA Cc1cc(N2CCC3(CCCN3Cc3nccn3C(C)C)CC2)c2ccccc2n1 72425749 FZRHQCKIUOWCNQ-UHFFFAOYSA-N 403.574 4.956 0 50 HJAA O=C(Nc1ccc(N2CCSCC2)c(Cl)c1)c1cccnc1SC(F)F 170605648 ZHOSYHKOAMIMSF-UHFFFAOYSA-N 415.918 4.855 0 50 HJAA O=C(c1cccnc1N1CCC(c2nc3ccccc3[nH]2)CC1)N1CCc2ccccc21 301378384 XLCKGMINJOIRBQ-UHFFFAOYSA-N 423.520 4.545 0 50 HJAA C[C@@H](c1ccc(C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)o1)N1CCCCC1 952990335 XMVSMCGRDRWFCC-SFHVURJKSA-N 411.546 4.552 0 50 HJAA Cc1cccc(-c2c(NC(=O)c3cccc(CNc4ccnc(C)n4)c3)n[nH]c2C)c1 1472462024 PNJMDHPERCZTNL-UHFFFAOYSA-N 412.497 4.656 0 50 HJAA O=C(Cc1cccnc1)N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl 2325736783 TZQCILKWLCNLTQ-QFIPXVFZSA-N 413.304 4.772 0 50 HJAA COc1cccc2c1C1(CCN(C(=O)c3ccc4c(C)cc(C)nc4c3)CC1)OCC2 2356142542 XAJCJUVWLWCBEP-UHFFFAOYSA-N 416.521 4.564 0 50 HJAA COc1cc(C(=O)Nc2ccc3c(c2)ncn3-c2ccccc2C)cc(OC)c1OC 789739 CQSMFELCJFNTHM-UHFFFAOYSA-N 417.465 4.612 0 50 HJAA O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc(Br)o1 1002205 XBBBHPZKLFQZPJ-UHFFFAOYSA-N 422.282 4.825 0 50 HJAA CC(C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 1121361 WPOPAXSJOSUVCX-UHFFFAOYSA-N 424.522 4.628 0 50 HJAA Cn1c(COc2cccc3cccnc23)nnc1SCC(=O)c1ccc(Cl)cc1 1468063 JNIWRWBOVJKFOD-UHFFFAOYSA-N 424.913 4.571 0 50 HJAA O=C(COc1ccccc1)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccco1 2857199 FJOYWRZRJVYOJQ-UHFFFAOYSA-N 408.845 4.523 0 50 HJAA Cc1nn(Cc2cccc(F)c2)c(C)c1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 6502345 ACWVVCKYMLNDIR-UHFFFAOYSA-N 415.534 4.786 0 50 HJAA CCOC(=O)c1cnc2ccc(OC(F)(F)F)cc2c1Nc1ccccc1C(=O)O 8590648 FWJMVZAVAUGMDX-UHFFFAOYSA-N 420.343 4.752 0 50 HJAA COc1cc(CN2CCC[C@@H](C(=O)c3ccc(SC)cc3)C2)c(Cl)cc1O 11841825 NTXSGOVGEWLNTC-OAHLLOKOSA-N 405.947 4.871 0 50 HJAA O=C(CCc1ccccc1)NC[C@@H]1CCCN(Cc2ccc(-c3ccco3)cc2)C1 11874868 XCSFZCFDBGZDAC-QHCPKHFHSA-N 402.538 4.908 0 50 HJAA Cc1oc(-c2cccs2)nc1CN1CCC[C@@H](C(=O)c2ccc3c(c2)OCO3)C1 12465188 CNGJYIPKRVIRMI-MRXNPFEDSA-N 410.495 4.535 0 50 HJAA Cc1cc(=O)c(C(=O)N(C)C)c2n1-c1ccccc1S[C@@H](c1ccccc1Cl)C2 14979316 OPWRUJSHVXKELI-OAQYLSRUSA-N 424.953 4.891 0 50 HJAA COC(=O)c1ccc(CN2CCC[C@H](c3[nH]ncc3-c3c(F)cccc3F)C2)cc1 20208569 IBBBFVSKOAGFBQ-KRWDZBQOSA-N 411.452 4.521 0 50 HJAA Cc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(Cc3ccc4c(c3)CCO4)C2)n1 20996950 GQVVGAKTYZGNAV-NRFANRHFSA-N 403.501 4.906 0 50 HJAA CCCc1cc(=O)n(CC(=O)Nc2ccc(C)cc2C)c(-c2ccc(Cl)cc2)n1 169756974 GIONGESCTKIHLA-UHFFFAOYSA-N 409.917 4.772 0 50 HJAA O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 225598842 BCPFHFTYCQVWBK-WDQYXFPCSA-N 409.294 4.578 0 50 HJAA COc1ccccc1[C@@H]1C[C@H]1C(=O)N(C1CC1)[C@@H](C)c1ccc2c(c1)OCCCO2 229408638 YJIBVAVZLRYIHI-ORYQWCPZSA-N 407.510 4.712 0 50 HJAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3CC[C@]2(O)[C@@H](C)OC(C)=O)C1 257355763 COXXOOWTEWCQRW-ANABEHJFSA-N 420.590 4.644 0 50 HJAA O=C(Nc1ccc(Oc2ccncc2)c(Cl)c1)[C@H](O)Cc1ccccc1Cl 475937263 YFZFKDXIPULJPW-GOSISDBHSA-N 403.265 4.723 0 50 HJAA C[C@H]1C[C@@H](C)CN([C@H](C)CNC(=O)c2cc(-c3ccccc3)nc3ccccc23)C1 1775964793 DHRREHWOARMXKO-HSALFYBXSA-N 401.554 4.998 0 50 HJAA CN(Cc1nccn1Cc1ccccc1)C(=O)c1cc(-c2ccc3ccccc3c2)[nH]n1 1875332030 AEPBMUMUAKKBBM-UHFFFAOYSA-N 421.504 4.747 0 50 HJAA O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12)NC[C@@H](O)c1cccs1 2325734834 SJBIHKZUDMPICB-HXUWFJFHSA-N 408.498 4.818 0 50 HJAA O=C1CCCN1CC1CCN(C(=O)c2ccc(Oc3cccc(Cl)c3)cc2)CC1 2325748148 GUTNVCNRGASVPR-UHFFFAOYSA-N 412.917 4.607 0 50 HJAA C[C@H](c1ccccc1)c1cc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)n[nH]1 2325822830 QXYFCRYWIRXZPE-MRXNPFEDSA-N 409.917 4.899 0 50 HJAA CC(=O)c1ccc(O[C@@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)cc1 971144 OVPYIYYZNIKEMZ-QGZVFWFLSA-N 400.689 4.703 0 50 HJAA O=C(COc1ccc(Cl)cc1Cl)Nc1cccc(C(=O)Nc2nccs2)c1 1163822 VIYZTVNQSHNAPF-UHFFFAOYSA-N 422.293 4.720 0 50 HJAA O=C(Nc1ccc(F)cc1)[C@H]1CC=CC[C@H]1C(=O)OCC(Cl)=C(Cl)Cl 1233704 NWOUSTDTERBBFI-QWHCGFSZSA-N 406.668 4.775 0 50 HJAA O=C(NC(=S)Nc1ccc2nn(-c3cccc4ccccc34)nc2c1)c1ccccc1 2236475 KQOMTGABMPEEQN-UHFFFAOYSA-N 423.501 4.701 0 50 HJAA CC(C)(C)CC(C)(C)NC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 2353958 NWBZLYGENBXFBS-UHFFFAOYSA-N 412.559 4.950 0 50 HJAA FC(F)(F)COCc1ccc(-c2nc3c4c5c(sc4ncn3n2)CCCC5)cc1 2788166 OVFJVQUUGHPZMH-UHFFFAOYSA-N 418.444 4.964 0 50 HJAA CCc1cc2c(=O)c(-c3ccc(F)cc3)c(C(F)(F)F)oc2cc1OCC(=O)O 4111494 DQPCWQPUOVEKFD-UHFFFAOYSA-N 410.319 4.644 0 50 HJAA Cc1nc(N2CCC(C(=O)NCCC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)nc2ccccc12 12052696 RKUQNAHETGBBCN-UNMCSNQZSA-N 418.585 4.653 0 50 HJAA O=C(CC[C@@H]1CCCN(C(=O)Cc2ccc(-c3ccccc3)cc2)C1)N1CCCC1 12709558 BPVLPJKHTHHUMC-QFIPXVFZSA-N 404.554 4.537 0 50 HJAA COc1cc(CN2CCN(C3CCC(c4ccccc4)CC3)CC2)cc(OC)c1OC 19361764 MQNXUGGZBRALHX-UHFFFAOYSA-N 424.585 4.556 0 50 HJAA Fc1ccc(F)c(-c2cn[nH]c2[C@H]2CCCN(Cc3cnn(-c4ccccc4)c3)C2)c1 20916809 DLXFDBBIPJXJLK-SFHVURJKSA-N 419.479 4.920 0 50 HJAA COCc1nn2c(ncc3c(=O)n([C@@H]4CCCC[C@H]4C)ccc32)c1-c1ccccc1 40396424 RNTKTLZNRUKPPH-OXQOHEQNSA-N 402.498 4.609 0 50 HJAA Cc1cccc(-n2cc(CN(C)[C@@H](C)c3ccncn3)c(-c3cccc(F)c3)n2)c1 55385834 GAZSZYRSNSFEFV-SFHVURJKSA-N 401.489 4.970 0 50 HJAA O=C1[C@H]2[C@@H](c3c(F)cccc3Cl)N(c3ccccc3)O[C@H]2C(=O)N1c1ccccc1 136640742 XQCFIHZIJUUOLT-PWRODBHTSA-N 422.843 4.530 0 50 HJAA Cc1cc(Br)c(NC(=O)N(C)Cc2nccs2)c(Br)c1 170609570 WRRGJMFXTSLKMS-UHFFFAOYSA-N 419.142 4.640 0 50 HJAA Cc1ccc(-n2cc(CNc3ccc(C(N)=O)c(F)c3)c(-c3ccc(F)cc3)n2)cc1 225430951 GNYLOYVHLCZNOY-UHFFFAOYSA-N 418.447 4.837 0 50 HJAA CCCCC(=O)Nc1ccc(NC(=O)c2cn(C)c3ccccc3c2=O)cc1Cl 822815984 OVSVZELMSWGMSC-UHFFFAOYSA-N 411.889 4.573 0 50 HJAA CCCOc1ccc(NC(=O)[C@@H]2CCCCN2C(=O)c2ccccc2)cc1Cl 917782434 GEXAHSHKFXUFEG-IBGZPJMESA-N 400.906 4.762 0 50 HJAA C[C@]1(Cc2ccc(Cl)c(Cl)c2)CCCN1C(=O)Nc1cnn2cccnc12 2325818674 QKHKGBFLCPXCGJ-LJQANCHMSA-N 404.301 4.665 0 50 HJAA Cc1ccc(-c2cc(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)n[nH]2)s1 2325822908 VUILZUBJBJHIFN-UHFFFAOYSA-N 401.919 4.784 0 50 HJAA CC[C@@H](Sc1nnc(-c2ccc(C)cc2)n1C)C(=O)Nc1ccc(C(C)=O)cc1 624553 YVCIZBRIDGIAMF-LJQANCHMSA-N 408.527 4.503 0 50 HJAA CCOc1cc(NC(=O)c2ccc(Cn3cc(Cl)cn3)cc2)ccc1OC(F)F 2796556 WNCLDSJTRJKSBJ-UHFFFAOYSA-N 421.831 4.837 0 50 HJAA CCOC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)sc(C)c1-c1ccccc1 5953048 RFDFVGVRSUKMKA-CVEARBPZSA-N 413.495 4.506 0 50 HJAA COc1ccc(CN(C(=O)c2sccc2C)C2CC2)cc1OCc1ccncc1 12037021 BCEDNNSGVVNUHE-UHFFFAOYSA-N 408.523 4.844 0 50 HJAA COC(=O)c1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4)=NN32)cc1 19833824 FQFSWMFYGOCLPN-URXFXBBRSA-N 414.461 4.724 0 50 HJAA O=C(NC1=COC(COc2ccc(Cl)cc2Cl)=NS1)c1ccc(F)cc1 19892302 VRSPSCGXCZAPEP-UHFFFAOYSA-N 413.257 4.817 0 50 HJAA Cc1cccc(-c2ncc(CN[C@@H](C)c3cnn(-c4cccc(F)c4)c3C)cn2)c1 55244544 NSGZWUXKHFGDIZ-KRWDZBQOSA-N 401.489 4.936 0 50 HJAA Oc1nc2ccc(N(Cc3ccccc3F)Cc3cc4ccccc4nc3O)cc2[nH]1 440727808 PQTPYHPLPFMOJK-UHFFFAOYSA-N 414.440 4.868 0 50 HJAA O=C(NC1(c2noc([C@H]3CCCO3)n2)CCCCCC1)c1cnc2c(F)cccc2c1 484917456 OJDWRYXTAMAWSG-GOSISDBHSA-N 424.476 4.588 0 50 HJAA O=C(/C=C/c1cc(F)c(F)c(F)c1)NCc1ccc(Oc2cccnc2)c(F)c1 2325737532 DRVOMOPSXNCYLY-GQCTYLIASA-N 402.347 4.760 0 50 HJAA COC(=O)CCc1cccc(NC(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)c1 2325738253 RHDWNYJOPZWREJ-DHZHZOJOSA-N 420.440 4.771 0 50 HJAA CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1 829473 CVTCRUJOUQGFQD-IBGZPJMESA-N 409.511 4.700 0 50 HJAA COc1ccccc1-c1coc2cc(OCC(=O)OCc3ccccc3)ccc2c1=O 942661 AWCKXWHBJKOQIX-UHFFFAOYSA-N 416.429 4.591 0 50 HJAA biogenic O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 1073990 XECIIEZLOKQISC-UHFFFAOYSA-N 403.825 4.931 0 50 HJAA CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccccc1C 1108515 HDRZETBUNUNOEF-UHFFFAOYSA-N 409.540 4.614 0 50 HJAA C[C@H](NC(=O)c1ccccc1NC(=O)COc1ccc(Cl)cc1)c1ccccc1 1145104 PGGOKIYNVFQEDZ-INIZCTEOSA-N 408.885 4.849 0 50 HJAA CCCCNC(=O)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 2305863 IZDBQPAKIKRRCQ-QWHCGFSZSA-N 400.832 4.727 0 50 HJAA Cc1ccc(C(=O)c2cn(Cc3ccc(Cl)cc3)c3nc(C)ccc3c2=O)cc1 8592474 MCUAGWSHFJVTJQ-UHFFFAOYSA-N 402.881 4.946 0 50 HJAA C[C@@H](CNC(=O)CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)c1ccccc1 12099144 DABTXOWXAYYZIS-DCFHFQCYSA-N 414.549 4.731 0 50 HJAA Cc1ccccc1[C@@H]1CCCN(C(=O)CC[C@@]2(Cc3ccc(F)cc3)CCC(=O)N2)C1 12099536 SXTFGBHGMJTWHX-QFQXNSOFSA-N 422.544 4.512 0 50 HJAA CN(CC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)CCC(=O)O 38990716 SAIPSZMZTANCFE-SFHVURJKSA-N 409.404 4.539 0 50 HJAA biogenic,in-vitro CC(=O)Nc1ccc(CN2CC[C@@]3(CCCN(CCCc4ccccc4)C3)C2)cc1 55253197 IKYPYGRYUBGLRO-AREMUKBSSA-N 405.586 4.566 0 50 HJAA CCn1cc(-c2cc(C(=O)N3CCC[C@H]3c3nccs3)c3ccccc3n2)cn1 63845225 GQOGDGFSVFVRAN-FQEVSTJZSA-N 403.511 4.552 0 50 HJAA O=C(CN1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccc(F)cc1)Nc1ccc(Cl)cc1 230030339 ARYCMISIZKOYJP-ACIOBRDBSA-N 416.924 4.786 0 50 HJAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OC)c(OC)c2)cc1 239432921 WXDUNGYJXQGYNK-OFVILXPXSA-N 416.477 4.955 0 50 HJAA CC(C)(C)Sc1ccc(NC(=O)N2CCC[C@H](c3n[nH]cc3C(=N)O)C2)cc1 328603964 HWCQVMFMAAFRTD-ZDUSSCGKSA-N 401.536 4.595 0 50 HJAA CC[C@@H](C)COC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)[C@H](O)C(=O)OC 334163118 LZIZKTVPTAHZCV-AUUYWEPGSA-N 411.325 4.834 0 50 HJAA C[C@H](NC(=O)N1CCC(c2ccc(O)cc2)CC1)c1ccc(F)cc1OC(F)F 1336893617 NNILIABULCJCGM-ZDUSSCGKSA-N 408.420 4.783 0 50 HJAA C[C@H]1Cc2cc(-c3ccc(CNC(=O)Cc4ccc(-n5cccn5)cc4)cc3)ccc2O1 1875335410 HYBQAFDOLDDBCL-IBGZPJMESA-N 423.516 4.722 0 50 HJAA C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)NC[C@H]1C(F)(F)C12CCOCC2 1875352070 SJDZJOVUPTVQIK-DYESRHJHSA-N 414.496 4.646 0 50 HJAA O=C(COc1ccc(C(=O)NC2CCCCC2)cc1)Nc1ccccc1C(F)(F)F 941383 MYUAOFNQUSAWAE-UHFFFAOYSA-N 420.431 4.785 0 50 HJAA O=C(Nc1cccc2ccccc12)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 1103953 SOSTZVMLFYLPBI-HNNXBMFYSA-N 409.283 4.594 0 50 HJAA O=C(NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccccc1F 2978800 ZPWDBIJUKYAEIZ-UHFFFAOYSA-N 409.417 4.900 0 50 HJAA COc1ccc(NC(=O)CSCC(=O)Nc2ccc(C(C)C)cc2)cc1Cl 4869936 CGNADHZXAYACQH-UHFFFAOYSA-N 406.935 4.782 0 50 HJAA O=C(c1ccc2ccccc2c1)[C@@H]1CCCN(C(=O)CCc2cn3ccccc3n2)C1 11819948 IGBHCSZKTHPWNP-JOCHJYFZSA-N 411.505 4.542 0 50 HJAA COc1cc(Cl)c(CN[C@H](C)c2cnn(-c3cccc(F)c3)c2C)cc1OC 12301536 UVPMYYAWRMIFHU-CYBMUJFWSA-N 403.885 4.841 0 50 HJAA Cc1ccc(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)cc1 14960918 WRGIXRXGCVLBTE-UHFFFAOYSA-N 408.933 4.934 0 50 HJAA Cc1nc(NCc2cccc3c2OCO3)sc1-c1ccn(Cc2ccc(F)cc2)n1 23337221 ORQZAHOSBXNQCC-UHFFFAOYSA-N 422.485 4.843 0 50 HJAA COc1ccc(Br)cc1CN1CCN2CCC[C@@H]2[C@@H]1C1CCCCC1 39408729 PVWSCJXHSRLQEG-CTNGQTDRSA-N 407.396 4.687 0 50 HJAA Cc1nn(-c2ccc(Nc3ccc(NC(=O)Nc4ccccc4)cc3)nn2)c(C)c1C 65365700 PFXAGGHVPTVVSE-UHFFFAOYSA-N 413.485 4.975 0 50 HJAA Cc1cc(=O)c(C2=Nc3ccccc3S[C@H](c3ccc([N+](=O)[O-])cc3)C2)c(O)o1 137818142 RQWFNELXXMGVFN-IBGZPJMESA-N 408.435 4.920 0 50 HJAA COc1ccccc1N1CC[C@@H](CNC(=O)c2cc3c(s2)CC[C@H](C(C)C)C3)C1 1875310936 HEHKNMCVRYPEDX-ROUUACIJSA-N 412.599 4.774 0 50 HJAA CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2cc1OC(=O)c1ccco1 625851 SLFWEBSERZWSDQ-UHFFFAOYSA-N 414.417 4.721 0 50 HJAA Cc1ccc(-n2c(SCC(=O)c3ccc(F)cc3)nnc2-c2ccncc2)cc1 1088254 ABWLQCSIQMSVLE-UHFFFAOYSA-N 404.470 4.752 0 50 HJAA CC12CN(C(=S)Nc3ccccc3)CC(C)(CN(C(=S)Nc3ccccc3)C1)C2 2861842 BUCMSGAUOWAVQA-UHFFFAOYSA-N 424.639 4.814 0 50 HJAA CCOC(=O)N1CCC([C@@]2(F)c3ccc(Cl)cc3CCc3cccnc32)CC1 3802279 OVPFJWGOZPZTKG-JOCHJYFZSA-N 402.897 4.915 0 50 HJAA in-vitro COC(=O)c1ccc(-n2nc(C)c3c(C(F)(F)F)cc(-c4ccncc4)nc32)cc1 9877291 PAJURTPXLYXABC-UHFFFAOYSA-N 412.371 4.596 0 50 HJAA C/C(=C\c1ccccc1)CN1CCC(Oc2cccc(C(=O)N3CCCC3)c2)CC1 11772459 RYHMXQBAKZHBND-DYTRJAOYSA-N 404.554 4.869 0 50 HJAA Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(Cc4ccccc4Cl)CC3)cc2)n1 11839062 HBDMMMVHURZBNJ-UHFFFAOYSA-N 422.960 4.993 0 50 HJAA COCCOC1CCN(Cc2cn(-c3ccc(C)cc3)nc2-c2cccc(C)c2)CC1 11878300 LOXDWUPFJCPGOG-UHFFFAOYSA-N 419.569 4.784 0 50 HJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)C3=CCCCC3)C2)cc1Cl 11956255 JQVDROBTIWKGSC-INIZCTEOSA-N 404.938 4.806 0 50 HJAA CCOCc1cc(CN2CCC[C@@](CO)(CCCc3ccccc3)C2)ccc1OC 12074075 VYFUTFOEZCNQRH-SANMLTNESA-N 411.586 4.829 0 50 HJAA COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(Sc3ccc(Cl)cc3)o2)C1=O 12381066 MVBPYJCLOUVLFX-GMROUXNLSA-N 423.899 4.682 0 50 HJAA COc1cccc(C[C@]2(CO)CCCN(Cc3nc(-c4cccs4)oc3C)C2)c1 12593654 JEZSXLBKQNAPOM-HSZRJFAPSA-N 412.555 4.537 0 50 HJAA CN(C[C@H](O)COc1cccc(CNCc2cccc(Cl)c2)c1)C1CCCCC1 15066170 AFZQPWUDTWYHNS-QHCPKHFHSA-N 416.993 4.634 0 50 HJAA CCOc1cccc(CN(CC2CCN(C3CCCC3)CC2)C[C@H]2CCCO2)c1 15067663 GHIIAHSCOSEESS-RUZDIDTESA-N 400.607 4.721 0 50 HJAA COc1ccc(Cc2noc(CN(C)Cc3cc4ccccc4s3)n2)cc1OC 19760073 UMYBLIKILFLCFP-UHFFFAOYSA-N 409.511 4.524 0 50 HJAA Cc1ccc(-c2nn(-c3cccc(F)c3)cc2CN(Cc2nccn2C)C(C)C)o1 20454504 LAEXBDWYYIHYKN-UHFFFAOYSA-N 407.493 4.724 0 50 HJAA CCCCNC(=O)N1CCc2c([nH]c3ccc(OC)cc23)[C@H]1c1cccc(OC)c1 20606180 KZDFAIGIADUUJU-HSZRJFAPSA-N 407.514 4.642 0 50 HJAA COc1cccc(C(O)(c2cccc(OC)c2)c2cc(Cl)ccc2NC(C)=O)c1 71770447 DGAJKZULFAKUOM-UHFFFAOYSA-N 411.885 4.600 0 50 HJAA C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(C(=O)Oc4ccc(C(C)(C)C)cc4)c3)C(=O)[C@H]2C1 239247991 XUVZOOARONHAFF-XGRCMKMKSA-N 419.521 5.129 0 50 HJAA C[C@H](N[C@H](C)CCc1ccccc1)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 239308846 GZWUEIKDXOKGJT-ALQQBALVSA-N 422.056 7.177 0 50 HJAA Cc1ccc(I)cc1NCc1cnc([C@@H]2CCCO2)s1 479435168 FTIMTKFZHXLPAL-AWEZNQCLSA-N 400.285 4.520 0 50 HJAA Cn1c(C(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)cc2ccc(Cl)cc21 888087828 BWCXJFJKOLWLLF-JGUFOIBDSA-N 423.988 4.867 0 50 HJAA COc1ccc(-c2ccc(C(=O)N3CCN(c4nsc5ccccc45)CC3)o2)cc1 952872573 AFMOKRHDBMEPAJ-UHFFFAOYSA-N 419.506 4.527 0 50 HJAA CCOc1cc(-c2nn3c(CSC(C)C)nnc3s2)cc(OCC)c1OCC 1776110998 IHVMKIWHWLQUNQ-UHFFFAOYSA-N 422.576 4.691 0 50 HJAA C[C@H](Sc1ccccc1)c1ccc(NC(=O)c2cnn3ccc(CN)cc23)cc1 1875335902 LAEOYYZQJHQQCC-INIZCTEOSA-N 402.523 4.899 0 50 HJAA CCOc1ccc(CN(C(=O)c2cnn3cc[nH]c23)c2ccc(OC)c(Cl)c2)cc1 2325735537 SOOYMCVZQKKNEH-UHFFFAOYSA-N 424.888 4.570 0 50 HJAA COc1cc(CNC(=O)c2cccc(COc3ccc(Cl)cc3)c2)cc(OC)c1 1142416 UKPJQPHIUMZQMG-UHFFFAOYSA-N 411.885 4.866 0 50 HJAA O=C(N[C@@H](Oc1ccccc1Br)C(Cl)(Cl)Cl)c1ccco1 1480438 IDXBFMNXULYGKF-LBPRGKRZSA-N 413.482 4.547 0 50 HJAA CCCCOC(=O)COc1ccc2c(=O)c(Oc3cccc(OC)c3)c(C)oc2c1 2197741 STSRCECVEUCSIN-UHFFFAOYSA-N 412.438 4.624 0 50 HJAA COc1cccc(-n2sc3c(c2=S)-c2cccc4c2N(C(=O)C4=O)C3(C)C)c1 2215540 RWVJLZGXLOCQNB-UHFFFAOYSA-N 408.504 4.722 0 50 HJAA CCCCCC(=O)N[C@H](NC(=S)Nc1cccc(C)c1)C(Cl)(Cl)Cl 2905401 OSLLKXQHHNLHBY-CQSZACIVSA-N 410.798 4.674 0 50 HJAA Cc1ccc(CN2CC[C@@H](N(C)[C@@H](C)c3cc(-c4ccccc4)[nH]n3)CCC2=O)cc1 11911608 YGMCGJPUABOFKX-REWPJTCUSA-N 416.569 4.959 0 50 HJAA O=C(NC[C@H]1CCCO1)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1 12138583 FSYNJEXWPORFJO-OAHLLOKOSA-N 414.914 4.716 0 50 HJAA Cc1ccc(CNc2nc(C)c(-c3ccn(C[C@@H]4COc5ccccc5O4)n3)s2)o1 12217868 AMONEINTSHCWDX-QGZVFWFLSA-N 422.510 4.669 0 50 HJAA Cc1csc(SCC(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2)n1 12591296 QAXOXHKSJGFIJX-QGZVFWFLSA-N 412.584 4.559 0 50 HJAA Cc1ccccc1C(=O)Nc1ccc(Nc2ccc(-n3nc(C)c(C)c3C)nn2)cc1 13009730 AIPUVIXTVDOSOS-UHFFFAOYSA-N 412.497 4.892 0 50 HJAA Cc1cccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)OCc2ccccc2)c1 22033037 WTBCIBUBSUMFGB-QHCPKHFHSA-N 400.478 4.697 0 50 HJAA CN(CCc1cn[nH]c1)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1 23338178 WOKFBIRJSGLBMD-UHFFFAOYSA-N 411.509 4.742 0 50 HJAA COc1cccc(C(=O)N2CC[C@H]3[C@@H](CCCN3CC[C@@H](C)c3ccccc3)C2)c1 43630965 KMNXLVGJBOAVEA-PBXXJUDPSA-N 406.570 4.816 0 50 HJAA Cc1ccsc1CN1CCOc2ccc([C@](C)(O)COc3ccccc3)cc2C1 55042048 VASUIZDZYKJUFW-XMMPIXPASA-N 409.551 4.738 0 50 HJAA Cc1nc(Nc2ccc(NC(=O)Nc3ccc(C)c(F)c3)cc2)cc(-n2ccnc2)n1 72446861 PRRHZPCCDONHBB-UHFFFAOYSA-N 417.448 4.806 0 50 HJAA O=C(CCc1ncc(-c2ccccc2Cl)o1)Nc1cnc(-c2cccc(O)c2)nc1 110783046 CUCPOTQNGWLLLQ-UHFFFAOYSA-N 420.856 4.729 0 50 HJAA O=C1[C@H]2[C@@H](c3cccc(F)c3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cl)cc1 136643412 CGTHHUAWOJLGOO-PWRODBHTSA-N 422.843 4.530 0 50 HJAA Cc1nn(C)c(C)c1/C=C1\C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@@H]1O 253508528 RPEZSVJLASPKQK-HXBSWGGRSA-N 410.602 4.715 0 50 HJAA O=C(O)CCN(Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21 307545270 JJELJPVKEUHQSD-UHFFFAOYSA-N 401.462 4.912 0 50 HJAA CCCC[C@H](NC(=O)C1CCN(C(=O)c2ccccc2Cl)CC1)c1cccnc1 822830914 NFBRENPVPGZDCL-NRFANRHFSA-N 413.949 4.635 0 50 HJAA CCCC[C@H](NCc1ccc(OCCn2ccnc2)c(OCC)c1)c1cccnc1 952981862 UEZAXBZXNNSGNS-QFIPXVFZSA-N 408.546 4.777 0 50 HJAA Cc1ccc(C2(C(=O)Nc3cc(-c4cc(F)cc(F)c4)[nH]n3)CCOCC2)cc1C 1445635893 YWPCOCVSMKEXSH-UHFFFAOYSA-N 411.452 4.659 0 50 HJAA Cc1cc2cc(NC(=O)c3ccc(Nc4ncnc5ccccc45)cc3)ccc2[nH]c1=O 1875335087 RWEKQJDTTCZIQH-UHFFFAOYSA-N 421.460 4.776 0 50 HJAA Cc1cc(Cl)cc2cc(C(=O)Nc3c(C)n(C)n(C4CCCCC4)c3=O)[nH]c12 2325861154 HJTYLEDJADSHKU-UHFFFAOYSA-N 400.910 4.696 0 50 HJAA CSc1nnc2c(n1)O[C@@H](c1ccsc1)Nc1ccc(Br)cc1-2 713129 OAAJBBJWUPOSQA-ZDUSSCGKSA-N 407.318 4.588 0 50 HJAA CC(C)C(=O)NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 1113607 PDTXYBDINWKWMO-UHFFFAOYSA-N 409.845 4.895 0 50 HJAA Cc1ccc(NC(=O)C(Cl)(Cl)Cl)c(NC(=O)C(Cl)(Cl)Cl)c1 1115354 GYXPIAKZRCIWQZ-UHFFFAOYSA-N 412.915 4.612 0 50 HJAA Cc1nc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)ccc1Br 1115759 PRGGPEQWEGZXJA-SECBINFHSA-N 404.091 4.865 0 50 HJAA Cc1ccc(OCC(=O)Nc2cc(C)c(I)cc2C)c(C)c1 1120085 PQPKUUGMCZWFCA-UHFFFAOYSA-N 409.267 4.542 0 50 HJAA CCSc1nnc2c(n1)O[C@@H](c1cc3c(cc1Cl)OCO3)Nc1ccccc1-2 1191116 YJHJDVHECODLOG-KRWDZBQOSA-N 414.874 4.536 0 50 HJAA Cc1cc(C)c(S(=O)(=O)NCCSCc2c(F)cccc2Cl)c(C)c1 2842802 LTIZFDFCVFFQRA-UHFFFAOYSA-N 401.956 4.616 0 50 HJAA CC(C)CN1CCC(CN(C)Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)CC1 11816107 NJUVIFZLBHMOFN-UHFFFAOYSA-N 410.484 4.555 0 50 HJAA Cc1c(C(=O)NCCOC(C)C)sc2ncnc(N[C@@H]3CCCc4ccccc43)c12 11870842 XLGOHYJPIKRLTF-GOSISDBHSA-N 424.570 4.644 0 50 HJAA O=C(c1scc2c1CCCC2)N1CCC[C@@](CO)(Cc2cccc(Cl)c2)C1 12090134 SMNILZYEFVRQSQ-JOCHJYFZSA-N 403.975 4.738 0 50 HJAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(Cc2cccc(C)n2)CC1 12449070 PBADCEWIKYZPIX-UHFFFAOYSA-N 420.475 4.797 0 50 HJAA C[C@H]1CCCCN1C(=O)c1cc(-c2cccc3ccsc23)cc(-n2cnnn2)c1 14986390 RXWGWZMOEQXBRW-HNNXBMFYSA-N 403.511 4.559 0 50 HJAA Cc1nc(NS(=O)(=O)c2ccccc2)sc1NC(=O)Nc1ccc(Cl)cc1 17161063 BXYZDVGKFYGYFO-UHFFFAOYSA-N 422.919 4.550 0 50 HJAA C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(Oc4ccc(Br)cc4)cc3)C(=O)[C@@H]21 18155497 RMJVWSPVBRUOST-ZNZDAUKMSA-N 412.283 4.943 0 50 HJAA Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN1CCC(CC(N)=O)CC1 71589555 HBSIWWNLCXCUPP-UHFFFAOYSA-N 405.498 4.530 0 50 HJAA Cc1cc(N2CC[C@]3(CCCN(Cc4ccc(F)cc4)C3=O)C2)nc2ccccc12 72463722 CORTZHUEIWAUQB-RUZDIDTESA-N 403.501 4.701 0 50 HJAA O=C1[C@@H]2[C@H]3C=C(Cl)[C@@H](c4ccccc43)[C@@H]2C(=O)N1c1cccc(Br)c1 169616480 MCKXPDXJJQJJHD-HPBDAGMYSA-N 414.686 4.572 0 50 HJAA COc1ccc(-c2cc(C(=O)N[C@H](c3nc(-c4ccccc4)no3)C(C)C)no2)cc1 238950419 XZDZPXXIPWHZKJ-FQEVSTJZSA-N 418.453 4.527 0 50 HJAA Cc1ccc(N2C[C@H](C(=O)Nc3cc(F)c(Br)cc3C)CC2=O)c(C)c1 1857799569 LNWLNHLIWAALPS-CQSZACIVSA-N 419.294 4.505 0 50 HJAA COc1ccccc1NC(=O)c1c(NC(=O)c2ccco2)sc2c1CC[C@H](C)C2 727179 YJZQLZLCQUWRNA-ZDUSSCGKSA-N 410.495 4.979 0 50 HJAA CCc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(F)c(Cl)c2)cc1 1118261 KSOMZNPSUFXTIQ-UHFFFAOYSA-N 404.898 4.661 0 50 HJAA O=C1N/C(=C/c2ccc(-c3ccccc3)o2)C(=O)N1Cc1ccc(Br)cc1 1161264 MFPWFUXXPQCICT-LDADJPATSA-N 423.266 4.802 0 50 HJAA CC(C)C[C@H](C(=O)Nc1ccc(Cl)c(Cl)c1)N1C(=O)c2ccccc2C1=O 1174910 HRNHWJSKOBHXNG-QGZVFWFLSA-N 405.281 4.643 0 50 HJAA CCOCCOC(=O)c1ccc(NC(=O)COc2ccc(C)cc2C(C)(C)C)cc1 1745384 DBXLQVPLFRWRTD-UHFFFAOYSA-N 413.514 4.503 0 50 HJAA COCCOC(=O)c1c(C)oc2ccc(OCc3cccc(Br)c3)cc12 1799062 OXVOHLSZWUMOEL-UHFFFAOYSA-N 419.271 4.886 0 50 HJAA CCCSc1nnc2c(n1)O[C@@H](c1c[nH]nc1-c1ccccc1)Nc1ccccc1-2 5102494 HUDYQCCKBBOOMK-FQEVSTJZSA-N 416.510 4.934 0 50 HJAA Cc1ccc(OCCOc2c(Cl)cc(/C=C3\SC(=N)NC3=O)cc2Cl)cc1 8453167 DOYUOSAPVFNVJG-YBEGLDIGSA-N 423.321 4.898 0 50 HJAA O[C@H](COc1ccc2ccccc2c1Br)Cn1cnc(-c2ccccc2)c1 8670824 VMQNHFMOHARIMT-SFHVURJKSA-N 423.310 4.906 0 50 HJAA O=C(CCC1CCN(C(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1)Nc1ccc(F)c(Cl)c1 15062392 QXVXJSRWNZGHQO-SOLBZPMBSA-N 404.913 4.649 0 50 HJAA Cn1c(CN2CCC[C@H](CCC(=O)NCc3ccccc3Cl)C2)nc2ccccc21 15063177 RNMWHIHMICACKU-GOSISDBHSA-N 424.976 4.535 0 50 HJAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1nc2ccccc2s1 18125166 YTLSEFYARONJEB-JQBYJRRVSA-N 408.482 4.693 0 50 HJAA CC[C@H](C(=O)Nc1ccc(C)c(C)c1)n1ccc(C(=O)Nc2ccc(C)c(C)c2)n1 20617435 GZJSXUKORFBKTL-JOCHJYFZSA-N 404.514 4.959 0 50 HJAA CCCC1([C@H](O)CCC[C@H]2[C@@H](O)CC(=O)[C@@H]2CCCCCCC(=O)OC)CCC1 27639806 HOESNYASPMLJNB-KRXUUXHPSA-N 410.595 4.568 0 50 HJAA in-vitro Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)C1c2ccccc2Oc2ccccc21 239439288 ZRTZWUHONCHQGS-FYYLOGMGSA-N 410.517 5.067 0 50 HJAA Cc1noc(C)c1-c1ccc(S(=O)(=O)N[C@@H](CC(C)(C)C)c2cccnc2)s1 825306863 XNXCWMDWCIEKQL-INIZCTEOSA-N 419.572 4.871 0 50 HJAA Cn1c([C@H]2CCCN2C(=O)Nc2ccccc2OC(F)(F)F)nc2ccccc21 888103741 WVJHHUSBSJJCEG-MRXNPFEDSA-N 404.392 4.841 0 50 HJAA COc1cccc(-c2nn(-c3ccccc3)cc2CNC(=O)/C=C/c2cccs2)c1 1775965004 PSMMVINMRGLCAE-OUKQBFOZSA-N 415.518 4.939 0 50 HJAA CC(C)[C@@H](NC(=O)c1cc(-c2ccc(F)c(F)c2)on1)c1nc(-c2ccccc2)no1 1775965064 TVOGPXOJGJSXFO-LJQANCHMSA-N 424.407 4.797 0 50 HJAA CS(=O)(=O)Cc1ccccc1OCc1cc(-c2cccc(F)c2F)ccc1F 1875358162 LZSVQQVAZCCNDP-UHFFFAOYSA-N 406.425 4.895 0 50 HJAA CC(=O)c1ccc(OCCCC(=O)Nc2cccc(OCc3ccncc3)c2)cc1 2325704994 WLXLPZUVBFPJRA-UHFFFAOYSA-N 404.466 4.661 0 50 HJAA COc1ccc2c(Cl)c(C(=O)Nc3ccc(N4CCOCC4)cc3)sc2c1 908912 NVRQHLWYSKRSJU-UHFFFAOYSA-N 402.903 4.652 0 50 HJAA CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1 2828571 QEJHLSBDMXBLQO-UHFFFAOYSA-N 408.589 4.520 0 50 HJAA aggregator CCOc1cccc(OCCOCCOc2c(C)cc(Br)cc2C)c1 2984175 GVHSRGSYXVHNRF-UHFFFAOYSA-N 409.320 4.939 0 50 HJAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)[C@@H](C)c2ccccc2)C3)s1 12218282 VCZARBXVHYKPIY-LIRRHRJNSA-N 423.509 4.980 0 50 HJAA Cc1cc(Cl)c2oc(C(=O)N3CCCC[C@H]3CCN3CCCC3=O)c(C)c2c1 12297492 OXHINQPKHGWUSL-INIZCTEOSA-N 402.922 4.710 0 50 HJAA C[C@@H]1CC[C@@H]2C(=O)N(c3ccccc3OCC(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1 17987285 BLEMRCDJRLGILC-FHLIZLRMSA-N 411.885 4.527 0 50 HJAA Cc1cccc(O[C@@H](C)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 20408354 CIMIVOGGBDINIC-QFIPXVFZSA-N 414.549 4.696 0 50 HJAA Cc1ccc(C)c(NC(=O)N2CCC[C@@]3(CCc4c(O)nc(C(C)(C)C)nc43)C2)c1 1857729153 KUBFQJWOQAOTSP-XMMPIXPASA-N 408.546 4.608 0 50 HJAA O=C(Nc1sc2c(c1C(=O)NCCc1ccc(O)cc1)CCCC2)c1ccccc1 754393 OADCOXYHCVXFPW-UHFFFAOYSA-N 420.534 4.557 0 50 HJAA COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Cl 2883688 LTGSAWJYJZPWGW-UHFFFAOYSA-N 400.205 4.822 0 50 HJAA COc1cccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(F)cc4)ccc3o2)c1 2980959 AOVLZSFVVOVSGL-UHFFFAOYSA-N 421.453 4.769 0 50 HJAA COC(=O)c1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)sc(C)c1-c1ccc(C)cc1 3864232 CYGFQQAUVZUPNV-HZPDHXFCSA-N 415.511 4.648 0 50 HJAA O=C(c1ccc2nc(Cc3ccccc3F)oc2c1)N1CCC[C@H]1c1ccccn1 12308892 CJXUGACDJPCMBC-NRFANRHFSA-N 401.441 4.930 0 50 HJAA O=C(Nc1ccccc1Oc1ccccc1)c1cnc2sc3c(n2c1=O)CCCC3 17070363 PQIQIIHVLJYYJK-UHFFFAOYSA-N 417.490 4.679 0 50 HJAA Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)N[C@@H](C)c3cnn(C)c3C)cc12 20615765 HRAIZPUMOCPNSQ-KRWDZBQOSA-N 400.526 4.839 0 50 HJAA CC(C)(C)c1nc2c(Br)nc(I)c(Cl)c2o1 66054179 PFWCCBWRZODRHP-UHFFFAOYSA-N 415.456 4.541 0 50 HJAA in-vitro COc1cc(Nc2ncncc2-c2nc(-c3ccccc3)no2)c(OC)cc1Cl 169775613 FEXSXKFTCTUJDH-UHFFFAOYSA-N 409.833 4.608 0 50 HJAA COc1ccc([C@H](CNC(=O)c2nccc(Cl)c2F)c2c[nH]c3ccccc23)cc1 225428099 DXSWFPOMXPDYGY-KRWDZBQOSA-N 423.875 4.926 0 50 HJAA CCOc1ccccc1-c1noc(-c2cc3n(n2)C[C@H](c2ccc(C)cc2)OC3)n1 263618080 RDQFTALOTBKYPZ-OAQYLSRUSA-N 402.454 4.579 0 50 HJAA Cc1ccc(N2C(=O)CC[C@H](c3nc([C@@H]4CCOC4)no3)[C@@H]2c2cccs2)cc1 328594569 VBQDHUWVVSGAQD-OXFYSEKESA-N 409.511 4.595 0 50 HJAA O=C(Nc1ccc2nc([C@@H]3CCCO3)[nH]c2c1)[C@H]1C[C@@H]1c1cc(F)c(F)c(F)c1 463575709 DYBBXGOCTHYWFY-VBHSOAQHSA-N 401.388 4.574 0 50 HJAA C[C@H](NC(=O)N1CCCN(c2ccccc2)CC1)c1ccc(-c2ccncc2)cc1 470492182 CZWATLCRVHCYKD-FQEVSTJZSA-N 400.526 4.732 0 50 HJAA Cc1cc([C@@H]2C(=O)[C@H](C(=O)c3ccc(Cl)cc3)C(=O)C[C@@H]2c2ccccc2)on1 825297070 QZKPTXQXSAKNGW-UIFIKXQLSA-N 407.853 4.545 0 50 HJAA O=C(OCc1nc(-c2ccco2)no1)c1cc(-c2cccs2)nc2ccccc12 898172636 SQFQBBNEIAFXGB-UHFFFAOYSA-N 403.419 4.963 0 50 HJAA O=C(Nc1ccc(F)c(C(F)(F)F)c1)[C@H]1CCn2c(cnc2-c2ccccc2)C1 1875257675 WVMKMNXHZLVMGM-AWEZNQCLSA-N 403.379 4.909 0 50 HJAA COc1ccccc1N1CC[C@H](CNC(=O)c2cc3c(s2)CC[C@@H](C(C)C)C3)C1 1875310935 HEHKNMCVRYPEDX-QZTJIDSGSA-N 412.599 4.774 0 50 HJAA C[C@@H](Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)NC[C@@H](N)c1ccccc1 1875351835 KXRISVHCSATSOC-BQSGQCLFSA-N 418.581 4.738 0 50 HJAA COc1ccccc1-c1noc(COC(=O)Cc2cc3c(ccc4ccccc43)o2)n1 2325702014 TWHTXURKAVZWID-UHFFFAOYSA-N 414.417 4.931 0 50 HJAA O=C(O)c1cccc(-c2ccccc2CNC(=O)c2cc(Br)cs2)c1 2325851563 CDJXULLIBIUHKE-UHFFFAOYSA-N 416.296 4.806 0 50 HJAA CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1 674249 ZRSGQLXOGUXQDX-UHFFFAOYSA-N 411.483 4.530 0 50 HJAA Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)c1 862949 GBMGCAYYUBMCBF-UHFFFAOYSA-N 415.522 4.677 0 50 HJAA CCc1ccc(-n2nc3ccc(NC(=O)c4ccccc4Br)cc3n2)cc1 1154798 SLYCOKNLMNQKDD-UHFFFAOYSA-N 421.298 4.998 0 50 HJAA COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)o2)cc1 1157521 PGODZYXWUVSFBY-UHFFFAOYSA-N 424.309 4.707 0 50 HJAA CCSc1nnc2c(n1)O[C@H](c1c[nH]nc1-c1ccccc1)Nc1ccccc1-2 1168688 LCQWKMFIWICSOM-LJQANCHMSA-N 402.483 4.544 0 50 HJAA CN1c2ccccc2C(C)(C)[C@@]12C=Nc1c(cc(N3CCOCC3)c3ccccc13)O2 1513907 VBGVMVBBKHCPIQ-SANMLTNESA-N 413.521 4.895 0 50 HJAA COC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccc(C(C)(C)C)cc1 4892917 VRIMIYKFACPNDF-AQTBWJFISA-N 416.315 4.691 0 50 HJAA O=C(CCC1CCN(Cc2ccc3c(c2)Cc2ccccc2-3)CC1)NC[C@H]1CCCO1 11816097 DLKMOOABSFJKLL-XMMPIXPASA-N 418.581 4.545 0 50 HJAA CC(C)(C)NC(=O)c1cc(Cl)ccc1OC1CCN(C2CCSCC2)CC1 11878193 UUPBJTQHJMCDMT-UHFFFAOYSA-N 411.011 4.607 0 50 HJAA COc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2cccs2)N2NC=NC2=N3)cc1 13122779 DSVOYVNWGMJQFR-FCHUYYIVSA-N 414.490 4.561 0 50 HJAA O=C(c1cc(COc2c(F)cccc2F)on1)N1CCC[C@H](c2ccccc2)CC1 14955403 YYUGWRPUHIKTBP-KRWDZBQOSA-N 412.436 4.942 0 50 HJAA O=C(Nc1ccnn1C1CCN(Cc2ccccc2F)CC1)c1ccccc1Cl 14955609 ZNLLDJJQPUNRPN-UHFFFAOYSA-N 412.896 4.765 0 50 HJAA O=C(c1ccc(F)c(F)c1F)N1CCC[C@@H]2CN(C/C=C/c3ccccc3)CC[C@H]21 14992349 HDPSQCRMPKUDDS-UUQNJRSWSA-N 414.471 4.744 0 50 HJAA Cc1c(C(=O)N(C)CCc2ccccc2)sc2ncnc(NCc3ccco3)c12 14999268 UTOJZUQLKLACKL-UHFFFAOYSA-N 406.511 4.520 0 50 HJAA Cc1ccc(NC(=O)Nc2nnc(Cc3cccc(Br)c3)s2)cc1 17045598 YZGQNZZZXAGMAF-UHFFFAOYSA-N 403.305 4.844 0 50 HJAA COC[C@@H](c1ccc(Cl)cc1)N(C)C(=O)CCCc1nnc(-c2ccccc2)o1 490752046 RTEVEKONOQOGMS-IBGZPJMESA-N 413.905 4.559 0 50 HJAA COc1cccc([C@H]2CCCCN2C(=O)c2ccc(Cn3nc(C)cc3C)cc2)c1 824774909 PNXCFQUHYSXGIJ-XMMPIXPASA-N 403.526 4.924 0 50 HJAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)COc3ccccc3C)c2C(N)=O)C1 679977 BZAWPRBZXXEEHL-OAHLLOKOSA-N 414.571 4.714 0 50 HJAA O=C(c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl)N1CCCCC1 756458 KMKAHLCUJHUPPE-UHFFFAOYSA-N 408.811 4.695 0 50 HJAA O=C(Nc1ccccc1C(F)(F)F)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 951172 HATMVWXVJTUSTJ-UHFFFAOYSA-N 410.351 4.758 0 50 HJAA O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccccc1Br 1004048 VLLVGOSHDSDMDS-UHFFFAOYSA-N 401.304 4.764 0 50 HJAA CCOC(=O)c1ccc(NC(=O)[C@@H](CC)Sc2nc3ccccc3s2)cc1 1072020 MTWNRRWQHSRMLW-MRXNPFEDSA-N 400.525 4.982 0 50 HJAA CC(C)c1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccco3)c2)cc1 1176467 YGHKOXHFUBAHLM-UHFFFAOYSA-N 407.495 4.782 0 50 HJAA Cc1cccc(NC(=O)c2cc(Br)ccc2I)c1 1215392 QQFDQROROCMYMP-UHFFFAOYSA-N 416.056 4.614 0 50 HJAA CCOC(=O)c1c(NC(=O)c2cc(Br)cs2)sc2c1CCCC2 2731338 DVPGQYNVLPTXBC-UHFFFAOYSA-N 414.346 4.880 0 50 HJAA COC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc2c1CCC2 2754112 FNLCRCWKDLUVLC-UHFFFAOYSA-N 405.475 4.900 0 50 HJAA CCCCOc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)NCc2ccccc2)cc1 2895523 NDJZIKCIDJAYSU-HAVVHWLPSA-N 418.493 4.546 0 50 HJAA O=S(=O)(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1 2991638 SFBWIZCANJNONI-UHFFFAOYSA-N 410.775 4.859 0 50 HJAA Cc1cc2cc(C(=O)N3CCC[C@@H](CNC(=O)c4cc5ccccc5[nH]4)C3)ccc2o1 11711265 VZWBEAHLDLYFRG-KRWDZBQOSA-N 415.493 4.505 0 50 HJAA COc1cccc(-n2c(CN(C)Cc3ccsc3)nnc2SCC(C)C)c1 12149156 BFAHDAGFWOYMFF-UHFFFAOYSA-N 402.589 4.718 0 50 HJAA CN(Cc1nccs1)C(=O)c1csc2nc(-c3ccc(C(F)(F)F)cc3)cn12 12307063 SJYXHWRXHSBJIA-UHFFFAOYSA-N 422.457 4.810 0 50 HJAA COc1ccc(C(=O)N(CC(C)C)CC2CCN(Cc3ccccc3OC)CC2)cc1 12594470 ZSPIYMSEDJOKTC-UHFFFAOYSA-N 424.585 4.714 0 50 HJAA O=C(c1ccc(F)c(Cl)c1)N1CCC[C@@H]2CN(CCc3ccccc3)CC[C@@H]21 14981738 ZUGMCMYGRXNLHH-KNQAVFIVSA-N 400.925 4.648 0 50 HJAA CCOc1ccccc1CN(C)[C@H](c1ccccc1)c1nnnn1-c1ccccc1C 16677727 WJLBBVKRUNXXEE-XMMPIXPASA-N 413.525 4.591 0 50 HJAA CCCCCn1c(=O)c(C(=O)Nc2ccc(OCCC)cc2)c(O)c2ccccc21 100658318 SSWRIAOKKKIJRJ-UHFFFAOYSA-N 408.498 4.938 0 50 HJAA CN(Cc1nc(-c2ccc(Cl)cc2)no1)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O 252512415 QHVAINGMAZCHAH-SJLPKXTDSA-N 424.715 4.787 0 50 HJAA CC[C@@H]1Oc2cc([C@H](C)NC(=O)[C@H](C)c3ccc4ccccc4c3)ccc2NC1=O 439746948 QZHVGPIJPZWAQD-VVBPWWLESA-N 402.494 4.930 0 50 HJAA Cn1c(C(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@@H]32)cc2ccc(Cl)cc21 888087830 BWCXJFJKOLWLLF-OEEHMVQOSA-N 423.988 4.867 0 50 HJAA Cc1ccc(OCc2occc2C(=O)N2CCCC[C@@H]2CCn2ccnc2C)cc1 952986382 ZLXUAWZUAWQSKF-HXUWFJFHSA-N 407.514 4.757 0 50 HJAA O=C(NC[C@H]1CCN(c2ccccc2Cl)C1)c1cc(-c2ccccc2Cl)[nH]n1 1470014543 PRWGLSIYQUHSHD-CQSZACIVSA-N 415.324 4.640 0 50 HJAA CC(C)(C(=O)OCc1cncc(F)c1)[C@@H](O)c1cccc(OCc2ccccc2)c1 2325726201 SEGDUAJFYBYRJV-QFIPXVFZSA-N 409.457 4.603 0 50 HJAA Cc1c([C@@H](C)NC(=O)Nc2ccc3c(ccn3CC(=O)N(C)C)c2)oc2ccccc12 2325742827 MOWYIDRBZJBTER-MRXNPFEDSA-N 418.497 4.667 0 50 HJAA CCc1cccc(C)c1NC(=O)c1cc(OC)c(OC)c(OC)c1Br 944138 RHLXRDMSYKBTNZ-UHFFFAOYSA-N 408.292 4.598 0 50 HJAA Cc1ccc(-c2csc(NC(=O)COc3ccccc3)c2C(=O)NC2CC2)cc1 1055308 WUPIFZMANAFDLV-UHFFFAOYSA-N 406.507 4.633 0 50 HJAA COc1ccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)cc1Br 1128295 HBXJFYIBLMWATP-UHFFFAOYSA-N 418.312 4.926 0 50 HJAA O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)N1CCCc2ccccc21 1162045 XJKGYAAZVAJNQC-UHFFFAOYSA-N 416.506 4.599 0 50 HJAA COc1ccc(CSc2nnc(SCC(=O)c3ccc(F)cc3)s2)cc1 1307915 WPQOCJMQVRMTCN-UHFFFAOYSA-N 406.529 4.953 0 50 HJAA CCCOc1ccc(-c2csc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c23)cc1 1871033 XMZALXKARQACDD-UHFFFAOYSA-N 420.490 4.660 0 50 HJAA COc1ccc(-c2cc(=O)c3cc(OCC(=O)OC4CCCCC4)ccc3o2)cc1 2838689 MGRLZPGRZJSFKA-UHFFFAOYSA-N 408.450 4.723 0 50 HJAA Cc1n[nH]c(O)c1[C@H](c1ccc(-c2ccc(Cl)c(Cl)c2)o1)c1c(O)n[nH]c1C 8670757 OETSMWAIDPRSGQ-UHFFFAOYSA-N 419.268 4.908 0 50 HJAA Cc1cc(C)c(CN2CCC3(CC2)C[C@@H]3C(=O)NCCCc2ccccc2)cc1C 12149935 YXVPLWQVTZBCIL-RUZDIDTESA-N 404.598 4.963 0 50 HJAA CN(C[C@@H]1CCCN(CCc2ccccc2F)C1)C(=O)c1ccc(C(F)(F)F)cc1 12297771 ILXRYXHUUNCMJQ-KRWDZBQOSA-N 422.466 4.871 0 50 HJAA CSC[C@H](C)N1CCC(CCC(=O)NCc2cccc(C(F)(F)F)c2)CC1 12579837 FUUAPFPQUNANKM-HNNXBMFYSA-N 402.526 4.565 0 50 HJAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3cc(C)ccc3C)C2)c(OC)c1 12717779 GCDYSGMDHJLZCW-OAQYLSRUSA-N 424.585 4.629 0 50 HJAA CN(C[C@@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1ccsc1 14980176 JJILXKQEWAVFGK-KRWDZBQOSA-N 410.505 4.794 0 50 HJAA COc1cc(C2N(Cc3ccccc3)CCN2Cc2ccccc2)cc(OC)c1OC 19324274 UHVPTXLMOGLTFV-UHFFFAOYSA-N 418.537 4.729 0 50 HJAA COCc1nn2c(ncc3c(=O)n(C4CCCCC4)ccc32)c1-c1ccc(F)cc1 40397108 ZVIQREMAUXELFW-UHFFFAOYSA-N 406.461 4.502 0 50 HJAA COc1cc(CN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)ccc1F 55167507 REVVJNLQTONLCF-UHFFFAOYSA-N 411.565 4.886 0 50 HJAA C[C@H](NC(=O)[C@@H](Cc1ccccc1)C(=O)N[C@H](C)c1ccccc1)c1ccccc1 239439083 ZJWXXRKVVWUDSC-GZOXUSKESA-N 400.522 4.600 0 50 HJAA O=C(c1ccc(-c2noc(C(F)F)n2)cc1)N(Cc1cccs1)C[C@H]1CCCO1 328596370 KNGWSENPQVXWPX-OAHLLOKOSA-N 419.453 4.557 0 50 HJAA O=C(/C=C/c1cccc(-c2ccccc2)c1)NCC(=O)Nc1ccc(F)c(F)c1F 1875254134 MNZYZROTOLOLDN-FMIVXFBMSA-N 410.395 4.539 0 50 HJAA CC(C)(CO)Cn1nc(-c2cc3ccccc3cn2)nc1Cc1c[nH]c2ccccc12 1875348171 ZESYAHWHCVBJBL-UHFFFAOYSA-N 411.509 4.584 0 50 HJAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccccc4)o3)C2=O)cc1 1008218 FONNHMHPACRCFB-MOSHPQCFSA-N 418.474 4.930 0 50 HJAA CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1)c1ccccc1 1049233 FLJIQHAVZDIVAZ-HSZRJFAPSA-N 422.550 4.640 0 50 HJAA CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1cccs1 1077427 COLJFNIRXNKEGU-UHFFFAOYSA-N 422.963 4.728 0 50 HJAA CCOC(=O)c1c(-c2cnc3ccccc3c2C(=O)OCC)cnc2ccccc12 1082181 WEKLKBBRIMTNHX-UHFFFAOYSA-N 400.434 4.803 0 50 HJAA Cc1ccc(C)c(NC(=O)CCC(=O)OCC(=O)c2ccc(Cl)c(Cl)c2)c1 1862479 CMTHRIWGUCVUQI-UHFFFAOYSA-N 408.281 4.755 0 50 HJAA COc1cccc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccc(C)cc4)c3C)no2)c1 4880832 NKEBYDVXDMRRHY-UHFFFAOYSA-N 416.481 4.773 0 50 HJAA CSc1ccc(C(=O)N(C)CC2CCN(CCc3cccc(F)c3)CC2)cc1 12300014 OXBCZTHVBMGXIN-UHFFFAOYSA-N 400.563 4.574 0 50 HJAA CCOC(=O)C[C@H]1CCCCN1C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1 12432211 ZYIAHCGFJMUYMD-GOSISDBHSA-N 424.472 4.506 0 50 HJAA COc1cc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cn(C)nc2C)ccc1F 13594976 NOYOFUBRBSSIHI-DEOSSOPVSA-N 404.489 4.505 0 50 HJAA CSc1ccc(C(=O)NC[C@@H]2Cc3cc(Cl)cc(-c4ccncc4)c3O2)cc1 14885314 NCVZPEQSQDGLCB-SFHVURJKSA-N 410.926 4.857 0 50 HJAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)[C@@H]1CCCN(C(=O)CC2CC2)C1 14956113 UKGPNLSUHUBAID-HXUWFJFHSA-N 401.510 4.812 0 50 HJAA Cc1c(Cl)cccc1NC(=O)CCN1CCN(Cc2cccc3ccccc23)CC1 19900046 PUGGWXMOLSNJTN-UHFFFAOYSA-N 421.972 4.948 0 50 HJAA Cc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ncccc4o3)ccc2C)cc1C 881445 KQFXRTRMIZTQJO-UHFFFAOYSA-N 416.506 4.942 0 50 HJAA COc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1 1174369 QBTBMWRGNOWJEN-UHFFFAOYSA-N 421.453 4.769 0 50 HJAA O=C(Nc1ccccc1Br)c1cnn2c(C(F)F)cc(C3CC3)nc12 2781155 DRFRXGZCUSENRL-UHFFFAOYSA-N 407.218 4.559 0 50 HJAA O=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(c2cccc(C(F)(F)F)c2)CC1 5062935 XBLVKZIHFPHMIZ-UHFFFAOYSA-N 407.480 4.506 0 50 HJAA COc1cccc(CN[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)c1OC 11814745 PSFMZJXOIIRQBV-HXUWFJFHSA-N 409.505 4.832 0 50 HJAA CSc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(C)n(C)n2)cc1 11999116 XMSCIWISTJCXHR-QHCPKHFHSA-N 416.550 4.720 0 50 HJAA O=C1C[C@H](N2CCc3ccccc3C2)C(=O)N1c1ccccc1Sc1ccccc1 18181125 ATVMFVIQGSWNBZ-QFIPXVFZSA-N 414.530 4.528 0 50 HJAA Cc1nn(CC(=O)N[C@@H](C)c2ccccc2)c2nc(C3CC3)cc(C(F)(F)F)c12 20602445 WINVLRMNTBEJAL-LBPRGKRZSA-N 402.420 4.513 0 50 HJAA Cc1cc(C)n(Cc2ccc(C(=O)N(Cc3ccccn3)C3CCCCC3)cc2)n1 825285706 HBFSDWIBJFXSIP-UHFFFAOYSA-N 402.542 4.918 0 50 HJAA COC(=O)c1cc(Oc2ncnc3sc(-c4ccccc4)cc23)cc(C(=O)OC)c1 628413 CDKCOUSESHPWIL-UHFFFAOYSA-N 420.446 4.724 0 50 HJAA CCOC(=O)c1cc(C(=O)c2ccc(F)cc2)n2cnc(-c3ccccc3C)cc12 633068 DQQFBPRGIBXYLU-UHFFFAOYSA-N 402.425 4.857 0 50 HJAA COc1ccc(NC(=O)C[C@H](c2ccc3c(c2)OCO3)c2ccccc2OC)cc1 779486 FNIIFVYLYHTGAY-HXUWFJFHSA-N 405.450 4.593 0 50 HJAA Cn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccco1 780191 MRSCMOKLJBTLEY-UHFFFAOYSA-N 420.519 4.997 0 50 HJAA Cc1cc(=O)oc2cc(O[C@@H](C)C(=O)Nc3nc(-c4ccccc4)cs3)ccc12 935662 USBFTXXQDRRRRX-AWEZNQCLSA-N 406.463 4.631 0 50 HJAA O=C(Cc1cccc2ccccc12)Nc1ccc(C(=O)NCCc2ccccc2)cc1 1130802 DRGSQOZZEDVNBZ-UHFFFAOYSA-N 408.501 4.994 0 50 HJAA COc1ccc(C(=O)N[C@H](Nc2cc(C)ccc2C)C(Cl)(Cl)Cl)cc1 1232879 AUPCPWAUWFHADS-KRWDZBQOSA-N 401.721 4.850 0 50 HJAA Cc1oc2cc(O[C@@H](C)C(=O)O)ccc2c(=O)c1Oc1ccc(Br)cc1 2097642 RGKVWWSCABTOOE-NSHDSACASA-N 419.227 4.508 0 50 HJAA biogenic O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NCc1ccc(Cl)cc1 2146933 DMIAMWRCWMCODB-UHFFFAOYSA-N 419.864 4.809 0 50 HJAA biogenic Oc1cccc(/C=C2\Sc3nnc(C(F)F)n3N=C2c2ccc(F)cc2F)c1 2766721 XZTLWKQPUHASJH-AUWJEWJLSA-N 406.364 4.599 0 50 HJAA Cc1ccc(-c2noc(CN(C(=O)COc3ccc(C(C)C)cc3)C(C)C)n2)cc1 4958777 SBBSDJZKSAZYSF-UHFFFAOYSA-N 407.514 4.984 0 50 HJAA C[C@H](NC(=O)c1ccc2oc(CCc3ccccc3)nc2c1)c1nc2ccccc2[nH]1 11664181 PYHZJGJYDLDRGE-INIZCTEOSA-N 410.477 4.980 0 50 HJAA O=C(Cc1c(F)cccc1F)N1CCC[C@@H]2CN(C/C=C/c3ccccc3)CC[C@H]21 12453818 WVTFOHQAOYNBKU-HVDCWWCASA-N 410.508 4.534 0 50 HJAA COc1ccc(-c2noc([C@@H]3CCCN3C(=O)c3ccc(F)c(Cl)c3)n2)cc1 169760450 CUPLNBOVVSZGKY-KRWDZBQOSA-N 401.825 4.515 0 50 HJAA COc1ccc(C2=NN(C(=O)CCC(=O)O)[C@H](c3ccc(Cl)c(Cl)c3)C2)cc1 170618449 MSTBHFGTCJCFHO-SFHVURJKSA-N 421.280 4.545 0 50 HJAA COc1ccc2c(ccn2CCC(=O)N[C@H](c2ccccc2)c2nc3ccccc3[nH]2)c1 334160736 LFQJOXLDWJIOEK-RUZDIDTESA-N 424.504 4.822 0 50 HJAA C[C@H](c1ccncc1)N1CCC(NC(=O)N2CCC[C@@H](c3ccccc3)CC2)CC1 439197910 BNXSKMPDLFAXAB-NFBKMPQASA-N 406.574 4.586 0 50 HJAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)Nc3ccc(N4CCC4=O)cc3)c2c1 799040238 SHFMLLQDZYCIFF-UHFFFAOYSA-N 408.461 4.594 0 50 HJAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cc2ccccc2oc1=O 941818 POXWIMGBYYGWCL-UHFFFAOYSA-N 419.458 4.951 0 50 HJAA O=C(NC[C@@H]1CCCO1)c1cc(-c2ccccc2)nc2ccc(Br)cc12 999721 YKPOBBDQAXVEDM-INIZCTEOSA-N 411.299 4.573 0 50 HJAA CC[C@H](C)NC(=O)c1ccccc1NC(=O)CSCc1c(F)cccc1Cl 1064669 PPFASMYKXHINSR-ZDUSSCGKSA-N 408.926 4.879 0 50 HJAA Cc1ccc(C)c(OCc2nc(-c3ccc(I)cc3)no2)c1 1071033 XANWHVVWXNQNPZ-UHFFFAOYSA-N 406.223 4.537 0 50 HJAA Cc1ccccc1OCCn1c([C@H]2CC(=O)N(c3ccccc3)C2)nc2ccccc21 1129105 BTSDBPRTKMTYKP-FQEVSTJZSA-N 411.505 4.944 0 50 HJAA COc1ccc(N[C@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)cc1 1233934 YTQLYEZNPGYFNU-OAHLLOKOSA-N 408.112 4.887 0 50 HJAA CC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3)cc1 5131934 KXUYLKDOFUUBDG-UHFFFAOYSA-N 403.463 4.614 0 50 HJAA c1cncc(CN(Cc2ccc3nonc3c2)C[C@H]2CCCN(C3CCCCC3)C2)c1 12075287 HOTPJMJTTJXBRJ-JOCHJYFZSA-N 419.573 4.665 0 50 HJAA O=C(CCC1CCN(C(=O)[C@H]2CC=CCC2)CC1)N1CCC(Cc2ccccc2)CC1 12315643 VTOJTSLPBXXRFP-VWLOTQADSA-N 422.613 4.843 0 50 HJAA Cc1ccc(C(=O)N2CCC[C@@H]3CN(C(=O)CCCc4ccccc4)CC[C@@H]32)s1 14973151 UAQOULPJDBLGQZ-RTWAWAEBSA-N 410.583 4.533 0 50 HJAA CCCCCn1c(=O)c(C(=O)Nc2nc3ccccc3s2)c(O)c2ccccc21 100498566 MRGYJWQAKQHKLO-UHFFFAOYSA-N 407.495 4.759 0 50 HJAA Cc1ccc(C)c(Cn2c([C@H](O)c3ccncc3)nc3ccc(-c4cnn(C)c4)cc32)c1 142948888 RZGFWGNCSYUEPR-RUZDIDTESA-N 423.520 4.579 0 50 HJAA Cc1ccc(-c2ncc[nH]2)cc1NC(=O)c1ccn(-c2cccc(C(F)(F)F)c2)n1 225437185 MHQXRTNKMYSDGX-UHFFFAOYSA-N 411.387 4.842 0 50 HJAA O=C(N[C@@H]1C[C@H]1c1c(F)cccc1F)[C@@H](c1ccccc1)n1cnc2ccccc21 1875259006 RDFIUAHXOUEBSG-AYPBNUJASA-N 403.432 4.576 0 50 HJAA C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)NCc1ccccc1F)OCCO3 1875341587 YQTFLSWIZLKUNF-MRXNPFEDSA-N 410.489 4.695 0 50 HJAA COc1ccc(NC(=O)c2ccc(OCC(=O)Nc3ccccc3)cc2)cc1Cl 955462 GZYVNANGTDVOLB-UHFFFAOYSA-N 410.857 4.618 0 50 HJAA O=C(CCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 1128205 CLILNDYMMWLMAD-UHFFFAOYSA-N 414.914 4.712 0 50 HJAA CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)C[C@@H](C(C)C)OC3 1247837 GDVPRJOYNHJTND-INIZCTEOSA-N 400.569 4.520 0 50 HJAA CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCCCC3)cc2)c1 4702077 CNUMUCLGTDYXHC-UHFFFAOYSA-N 411.571 4.983 0 50 HJAA CC1(C)C[C@@H](NC2CCN(c3cccc(NC(=O)CC4CCCC4)c3)CC2)CCO1 15073046 BGLKPNZFESCDTD-QFIPXVFZSA-N 413.606 4.721 0 50 HJAA CCC(=O)N[C@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl 15856822 JITBQBLDKOYQNS-SNVBAGLBSA-N 423.580 4.502 0 50 HJAA COc1ccc([C@@H]2Cn3nc(-c4nc(-c5cccc(Cl)c5)no4)cc3CO2)cc1 263619169 XHRQTCNNJUOCLD-IBGZPJMESA-N 408.845 4.534 0 50 HJAA COc1ccccc1Oc1ccc(NC(=O)c2cc(-c3ccccc3)nn2C)cn1 952962223 BBIDFFZFSREQDF-UHFFFAOYSA-N 400.438 4.535 0 50 HJAA Cc1nccc(-c2ccccc2)c1C(=O)N1CCC[C@H](c2nc(CC(C)C)no2)C1 952969054 QOAXPRHKVHWDNR-IBGZPJMESA-N 404.514 4.658 0 50 HJAA N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](c1ccc(Cl)cc1)c1ccccc1C1CC1 1875345490 ZEOREOVAGMKBSP-GSDHBNRESA-N 420.984 4.827 0 50 HJAA Cc1ccc2c(C)nc(S[C@@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3=O)nc2c1 986012 LCNPFNPKUPSFNL-GOSISDBHSA-N 411.914 4.633 0 50 HJAA COC(=O)c1sc2cc(NC(=S)Nc3ccc4c(c3)OCO4)ccc2c1Cl 1121775 HMMYCGHOJMNOEB-UHFFFAOYSA-N 420.899 4.879 0 50 HJAA O=C1OCC2=C1[C@@H](c1cccc(Cl)c1)CC(=O)N2c1ccc(C(F)(F)F)cc1 1429651 CPQQSETVOOSBBR-OAHLLOKOSA-N 407.775 4.690 0 50 HJAA C[C@H](NC(=O)c1cc(-c2ccc(Cl)cc2Cl)on1)c1ccc2c(c1)OCO2 2799952 BDHGVZSGCIASCF-JTQLQIEISA-N 405.237 4.868 0 50 HJAA COc1ccc(C(=O)CSc2nnc(-c3cc4cc(Cl)ccc4o3)n2C)cc1 2868264 FZPLYKHJBVXSJN-UHFFFAOYSA-N 413.886 4.865 0 50 HJAA COc1ccc(C(=O)N/C(=C/c2cccs2)c2nc3ccccc3[nH]2)cc1OC 4756216 WLKUKVVCHULREC-QGOAFFKASA-N 405.479 4.570 0 50 HJAA CN1CCC(CN(CCc2ccccc2)Cc2c[nH]nc2-c2ccc(F)cc2)CC1 11663462 APDXUFJBTZIMSN-UHFFFAOYSA-N 406.549 4.602 0 50 HJAA CN(Cc1cscn1)C(=O)[C@H]1CC12CCN(Cc1cccc3ccccc13)CC2 11910168 LKZFHKWPIRBDHW-JOCHJYFZSA-N 405.567 4.557 0 50 HJAA COCCN(Cc1cccc2ncccc12)CC1CCN(Cc2ccccc2F)CC1 11948784 YABXZNVYKZVJIZ-UHFFFAOYSA-N 421.560 4.735 0 50 HJAA O=C(Nc1cccc(-c2ccco2)c1)C1CCN(Cc2nc3ccc(F)cc3[nH]2)CC1 12446982 VAVBXKQTDAVHKU-UHFFFAOYSA-N 418.472 4.813 0 50 HJAA CN(C[C@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1ccsc1 14980179 JJILXKQEWAVFGK-QGZVFWFLSA-N 410.505 4.794 0 50 HJAA CCc1nc2cc(F)ccc2n1C1CCN(C(=O)/C=C/c2ccc(OC)cc2)CC1 15008868 MQFOAOGARCTBMQ-IZZDOVSWSA-N 407.489 4.623 0 50 HJAA C[C@@H]1CC[C@H]2C(=O)N(c3ccccc3OCC(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1 100913698 BLEMRCDJRLGILC-ZTFGCOKTSA-N 411.885 4.527 0 50 HJAA Cc1nc([C@H](NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)n[nH]1 111117491 GORABBJIDJIIOE-OAHLLOKOSA-N 409.799 4.696 0 50 HJAA CCC(=O)N1N=C(c2ccc(OC)cc2)C[C@H]1c1cc2cccc(OC)c2nc1Cl 170612536 QJQROFSDDLLCAN-IBGZPJMESA-N 423.900 4.993 0 50 HJAA O=C(Nc1ccccc1F)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 239309023 HDOJTQPNNFOVPW-PWLKQHPYSA-N 412.508 6.375 0 50 HJAA O=C(Nc1cccnc1SC[C@@H]1CCCN2CCCC[C@H]12)c1ccc(Cl)nc1 253415196 ZYPPKRBFIBQRCF-FUHWJXTLSA-N 416.978 4.739 0 50 HJAA biogenic Cc1cc(I)ccc1NC(=O)COc1ccc(Cl)cc1C 994048 DZZFGIQVSUWLPG-UHFFFAOYSA-N 415.658 4.579 0 50 HJAA Cc1nc2ccccc2nc1CSc1nc2sc3c(c2c(=O)n1C)CC[C@H](C)C3 1059566 RGJAFDUJEYIZDO-LBPRGKRZSA-N 422.579 4.664 0 50 HJAA COc1ccc(N2C[C@H](C(=O)Nc3ccc(Oc4cccc(C)c4)cc3)CC2=O)cc1 1072387 YYFAPOVAAHYHQH-GOSISDBHSA-N 416.477 4.788 0 50 HJAA CCCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1ccc(OCC)cc1 1128614 NRIXWJLCHRUSGL-UHFFFAOYSA-N 424.570 4.603 0 50 HJAA O=C(CSc1nnc(-c2ccco2)o1)N1c2ccccc2CCc2ccccc21 1141099 FFSDOGXJFRFWJZ-UHFFFAOYSA-N 403.463 4.885 0 50 HJAA aggregator Cc1cccc(N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1C 1149478 QTCJQRJYRPABBT-UHFFFAOYSA-N 424.522 4.500 0 50 HJAA Cc1c(NC(=O)[C@H](C)Oc2ccccc2)cccc1NC(=O)[C@H](C)Oc1ccccc1 1192160 KDYKUYUCADSQIL-OALUTQOASA-N 418.493 4.807 0 50 HJAA Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCN1C(=O)OC(C)(C)[C@]1(C)O 1445783 WWKQOXCTOXDLIB-DEOSSOPVSA-N 408.498 4.537 0 50 HJAA CCOCCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1 1745323 MLFSTJNCSUVVDT-UXBLZVDNSA-N 408.281 4.839 0 50 HJAA Cc1ccc(CSc2nc3ccccc3c(=O)n2CCCn2nc(C)cc2C)cc1 2740958 ALNKGUCBSDNZEF-UHFFFAOYSA-N 418.566 4.901 0 50 HJAA CNC(=O)/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccc(Cl)cc1 4892313 AUIQSFNFVADHGE-LDADJPATSA-N 415.276 4.770 0 50 HJAA C[C@H](CCc1ccccc1)NC(=O)CCCCC(=O)N[C@H](C)CCc1ccccc1 4894442 YNMNRUWMCQZSNC-FGZHOGPDSA-N 408.586 4.822 0 50 HJAA COc1cccc(-c2cc(CC3(O)CCN(C[C@@H](C)c4ccccc4)CC3)on2)c1 12030869 HNEUIVNPIPORCY-LJQANCHMSA-N 406.526 4.523 0 50 HJAA Cc1cc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)oc1C 12304472 AOLUYGSAZVMSNL-UHFFFAOYSA-N 405.498 4.934 0 50 HJAA O=c1nc(O)c2sc3nc4c(c(C(F)(F)F)c3c2[nH]1)C[C@H](c1ccccc1)CC4 12376183 YZMWFMWMPRERPN-SNVBAGLBSA-N 417.412 4.530 0 50 HJAA O=C(CCC1CCN(Cc2ccncc2)CC1)N1CCC(Cc2ccccc2)CC1 12431838 NDJOUZCSYZSGKC-UHFFFAOYSA-N 405.586 4.555 0 50 HJAA COc1ccc(CNCC[C@]2(Cc3ccccc3)C[C@H](C)N(C)C[C@@H]2C)cc1OC 13475964 FYBSRGAMRKRJQM-ISJBWFOZSA-N 410.602 4.773 0 50 HJAA Cc1cc2nc(N3CCC(N4CCC(c5ccncc5)CC4)CC3)nc(C)c2cc1C 15067996 NLPXEXLTXJZCJK-UHFFFAOYSA-N 415.585 4.798 0 50 HJAA CSc1ncc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2cccc(O)c2)cn1 19226904 YAEFBUXBARGXLL-JOCHJYFZSA-N 402.523 4.533 0 50 HJAA C[C@@H]1[C@@H](n2c(SCc3cccc(C(N)=O)c3)nc3ccccc3c2=O)CCC[C@H]1C 252477685 UBPMOCMOHRLGNE-XFQAVAEZSA-N 421.566 4.785 0 50 HJAA C[C@@H]1CC[C@H](O)[C@@H]([C@H]2CCCCN2C(=O)N[C@@H]2CCCc3c(F)cc(F)cc32)C1 1251537250 LMPJYKJJGRRZHC-ZDAMRSHRSA-N 406.517 4.703 0 50 HJAA O=C1NC[C@@H](C(=O)N(c2ccc(Cl)c(Cl)c2)C2CCCC2)c2ccccc21 1438406445 YMTWFIFEWBEITR-QGZVFWFLSA-N 403.309 4.796 0 50 HJAA COc1ccccc1-c1cccc(C(=O)N2CCCN(Cc3cccs3)CC2)c1 1506417187 LJZBMWXQANRYGE-UHFFFAOYSA-N 406.551 4.772 0 50 HJAA Cc1ccc2[nH]c(C(=O)N3CCC[C@@H](CN(C)Cc4cccnc4)C3)c(Cl)c2c1 2325728605 LPVNNYWFBNOGEO-SFHVURJKSA-N 410.949 4.509 0 50 HJAA COC(=O)c1ccccc1NC(=O)Nc1cnn(Cc2ccc(Cl)cc2Cl)c1 1117613 PADNSCAMBVFLIC-UHFFFAOYSA-N 419.268 4.669 0 50 HJAA CCOc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)cc1 1131337 JRHXSYBDVSDBQC-RUZDIDTESA-N 417.505 4.890 0 50 HJAA Cc1ccc(NC(=O)C[C@H](Cc2ccc(Cl)cc2)C(=O)O)cc1Br 1421009 ZZBQFVQJWMMHSU-ZDUSSCGKSA-N 410.695 4.683 0 50 HJAA O=C(Nc1cnn(Cc2c(Cl)cccc2Cl)c1)c1ccc(Br)o1 2760996 CYFOXDLWRULYSA-UHFFFAOYSA-N 415.074 4.846 0 50 HJAA COc1ccccc1N1CCN(C(=O)CCCOc2ccc(Cl)cc2Cl)CC1 4007388 FNDPHGDVOFWDRW-UHFFFAOYSA-N 423.340 4.510 0 50 HJAA CCOC(=O)c1[nH]c2c(c1Cc1ccccc1OC)C(=O)C[C@@H](c1ccccc1)C2 4912596 MGKJIGDKVUITJT-SFHVURJKSA-N 403.478 4.704 0 50 HJAA O=S(=O)(c1ccc(Br)c2ccccc12)N1CCCc2ccccc21 5047952 RIYHLUZNQAXAHV-UHFFFAOYSA-N 402.313 4.744 0 50 HJAA CCCc1cc(C(=O)OCC)c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3=C(C)C)[C@H]2C(=O)O)s1 101710081 UURQRNAEFYOBCJ-LBTBCDHLSA-N 419.543 4.509 0 50 HJAA Cc1csc(-c2ccc(NC(=O)[C@]3(C)CCCN(C(=O)c4ccccc4)C3)cc2)n1 170640237 UUTUJKCDXYPAOP-XMMPIXPASA-N 419.550 5.000 0 50 HJAA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(Oc2ccccc2-c2ccccc2)cc1 239275025 BCIMCGGUVWTANB-QKFIJCJASA-N 407.469 5.457 0 50 HJAA Cc1cccc(CNc2ncnc3sc(C(=O)N4CCCCCCC4)c(C)c23)n1 299784144 FXSPOQNCYVNUKV-UHFFFAOYSA-N 409.559 4.722 0 50 HJAA O=C(Cn1ccnc1[C@H](O)c1ccc(F)cc1)c1ccc(Oc2ccccc2)cc1 786757469 KZGNEOPKMBJFSW-HSZRJFAPSA-N 402.425 4.779 0 50 HJAA COc1ccc([C@@H](NC(=O)c2cc(F)ccc2NC(=O)N2CCCC2)C(C)C)cc1 888090814 WEKYIIBTUZZVNX-NRFANRHFSA-N 413.493 4.589 0 50 HJAA CC(C)(CNC(=O)Nc1nnc([C@@H]2CCCO2)s1)c1ccc(Cl)c(Cl)c1 1476997433 BILKBNSBBIXKIT-ZDUSSCGKSA-N 415.346 4.796 0 50 HJAA Cc1nn(C)c(C)c1/C=C1\C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1O 1857525342 RPEZSVJLASPKQK-GKOKDYRKSA-N 410.602 4.715 0 50 HJAA CC[C@@H](NC(=O)N[C@H](Cc1ncc[nH]1)c1ccccc1)c1ncc(-c2ccccc2)[nH]1 1875252687 LUIBVPQPIGRYJC-WOJBJXKFSA-N 414.513 4.534 0 50 HJAA COCc1ccc(Br)cc1-c1noc(-c2cc3ccccc3c(O)n2)n1 1875335818 IITOOLYTHJGPEZ-UHFFFAOYSA-N 412.243 4.566 0 50 HJAA O=C(Cc1ccc(-c2ccncc2)cc1)NCc1ccc(-n2cnc3ccccc32)cc1 1875388586 HOBRWWILIZMSSF-UHFFFAOYSA-N 418.500 4.946 0 50 HJAA CN(CC(=O)N[C@@H]1CCc2ccccc2C1)[C@H](c1ccccc1)c1ccc(F)cc1 2332239472 ZRVUZEKUGMBBTE-AOYPEHQESA-N 402.513 4.521 0 50 HJAA COc1cc2c(cc1OC)[C@@H](c1ccc(OCc3ccccc3)c(OC)c1)CC(=O)N2 816282 WFLOKVCGAWZJDI-GOSISDBHSA-N 419.477 4.766 0 50 HJAA CCOC(=O)c1c(NC(=S)Nc2ccc(C)cc2)sc2c1CC(C)(C)OC2 870359 CLROZHXTUVCMLD-UHFFFAOYSA-N 404.557 4.893 0 50 HJAA COc1ccc(C(C)(C)C)cc1NC(=O)[C@@H]1CC(=O)N(c2ccc(OC(C)C)cc2)C1 1128431 VPOCXGKISWENCW-QGZVFWFLSA-N 424.541 4.772 0 50 HJAA CCCCOC(=O)c1c(N)n(-c2ccc(OC)c(Cl)c2)c2nc3ccccc3nc12 2343553 FFEGBAZOESVNRB-UHFFFAOYSA-N 424.888 4.775 0 50 HJAA O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1c(F)c(F)c(F)c(F)c1F 2845616 PFCXKPZEFDPHKO-UHFFFAOYSA-N 405.282 4.838 0 50 HJAA Cc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)cc1NC(=O)c1ccc(Cl)cc1 4820698 QYBUMPKJXKRXIB-MSOLQXFVSA-N 412.873 4.506 0 50 HJAA C[C@@H]1CO[C@](Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1 5735826 BQYJATMQXGBDHF-YJYMSZOUSA-N 406.269 4.666 0 50 HJAA biogenic,in-vitro CCCN1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc(OCC)cc3)=NN12 6043276 WFEJIPNTUSZWGR-HSZRJFAPSA-N 405.542 4.831 0 50 HJAA O=C(COc1ccc(F)cc1F)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1 13881918 DUSJSTUSQQUBCD-UHFFFAOYSA-N 404.482 4.907 0 50 HJAA CSc1ccc(-c2ccc3c(c2)C[C@@H](CNC(=O)[C@H]2CCOC(C)(C)C2)O3)cc1 14879014 CJEKQKLFVIREPL-ICSRJNTNSA-N 411.567 4.700 0 50 HJAA CCn1nc(C)c(CN2CCC[C@H](C(=O)c3ccc4c5c(cccc35)CC4)C2)c1C 14981415 LAHGGFHWALMZKV-NRFANRHFSA-N 401.554 4.867 0 50 HJAA COc1ccc(CCN2CCC(CN(C)Cc3ccc4cc(F)ccc4n3)CC2)cc1 15071772 PVRHFXGENXAKGU-UHFFFAOYSA-N 421.560 4.769 0 50 HJAA Cc1ccccc1NC(=O)c1c(NC(=O)C[C@@H](C)CC(=O)O)sc2c1CCCC2 17090007 UPCVMALEVLGIFI-CYBMUJFWSA-N 414.527 4.627 0 50 HJAA Brc1ccc(CN2CCN(Cc3cccc(Br)c3)CC2)cc1 22942015 RUQNYJHERXYDRR-UHFFFAOYSA-N 424.180 4.529 0 50 HJAA Cc1nn(Cc2c(Cl)cccc2Cl)c2sc(C(=O)NCC3(C)COC3)cc12 170626242 XVHTZZLTJOMROM-UHFFFAOYSA-N 424.353 4.528 0 50 HJAA C[C@]12CCC[C@@H]1[C@H]1CC[C@H]3CC4(CC[C@@]3(C)[C@@]1(Br)C(=O)C2)OCCO4 257349051 LDUIALZUIXGSBK-MQEYJHLYSA-N 411.380 4.859 0 50 HJAA CO[C@@H]1CCC[C@]12CCCN(Cc1cccc(OCCCN3CCCCC3)c1)C2 1704302121 DIVNIIWDKVHNBY-JWQCQUIFSA-N 400.607 4.723 0 50 HJAA C[C@H](NC(=O)c1cnc(OCc2ccccc2)cn1)c1ccc(C(F)(F)F)cc1F 1875329935 LNFNQCZYQRMMRD-ZDUSSCGKSA-N 419.378 4.705 0 50 HJAA CNCc1ccc(NC(=O)N2CC3(CCCC3)c3cc4c(cc3[C@@H]2C)OCCO4)cc1 1875341114 GTONPWIYJOEQAE-KRWDZBQOSA-N 421.541 4.598 0 50 HJAA CCC(=O)N[C@@H](C(=O)N[C@@H](C)c1cc(Cl)ccc1Br)c1ccccc1 2325853273 KCYTYMBHTRVIQM-KPZWWZAWSA-N 423.738 4.547 0 50 HJAA O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1cc(F)c(F)cc1Cl 645780 MFNSJVWKMVPTRU-UHFFFAOYSA-N 414.839 4.843 0 50 HJAA C[C@@H]1CCCCN1C(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1 720416 RSZUVXLNUUQVOB-LLVKDONJSA-N 410.877 4.761 0 50 HJAA O=C(Nc1ccc2c(c1)CCC2)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2 919272 OVPGYWZFHRXAJJ-CRAIPNDOSA-N 416.403 4.877 0 50 HJAA O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1C(=O)c1ccccc1 1217916 BLKLBJAZXDLWAA-YRNVUSSQSA-N 405.837 4.952 0 50 HJAA Cc1ccc(CNC(=O)c2nc(SCc3ccccc3F)ncc2Cl)cc1 6748050 YWHWJIHKISIQNO-UHFFFAOYSA-N 401.894 4.800 0 50 HJAA CCOc1ccc(C(=O)Nc2nc(-c3ccc(Br)cc3)ns2)cc1 8654863 NQWJMNYISUWLCM-UHFFFAOYSA-N 404.289 4.619 0 50 HJAA CC(C)n1cc(CN2CCCC[C@@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)cn1 11665206 YTDUNEMLLWNCLY-JOCHJYFZSA-N 419.529 4.645 0 50 HJAA Cc1[nH]c2c(C(=O)N3CCC[C@@](CO)(Cc4cccc(Cl)c4)C3)cccc2c1C 11999666 NYDOBLMAQUNCSR-XMMPIXPASA-N 410.945 4.896 0 50 HJAA COc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1ccccc1Br 13518529 OOTZHRXFCLDENH-UHFFFAOYSA-N 424.254 4.913 0 50 HJAA O=C(c1cc(COc2c(F)cccc2F)on1)N1CCC[C@@H](c2ccccc2)CC1 14955398 YYUGWRPUHIKTBP-QGZVFWFLSA-N 412.436 4.942 0 50 HJAA O=C(Nc1ccc(Oc2ccccc2F)cc1)C1CCN(Cc2cccnc2)CC1 15061635 RURWDKAWNOCMKE-UHFFFAOYSA-N 405.473 4.864 0 50 HJAA CC1=C(C)C[C@@H](C(=O)Nc2sccc2C(=O)Nc2ccccc2F)[C@@H](C(=O)O)C1 17090605 XNYRIWJDRNQUAC-CABCVRRESA-N 416.474 4.525 0 50 HJAA C[C@@H](c1ccccc1)N1CCn2c(nc3cc(NC(=O)c4cccs4)ccc32)C1 52671671 HXQGZRIPOTUXCY-INIZCTEOSA-N 402.523 4.927 0 50 HJAA COc1cc2cc(CN3CCC(O)CC3)c(-c3cccc(Cl)c3)nc2cc1OC 72431760 QCOHLBNRFDYWOB-UHFFFAOYSA-N 412.917 4.529 0 50 HJAA COc1ccccc1[C@@H](OC(=O)c1sc(-c2ncccn2)nc1C)c1ccccc1 766519682 WDEIJFPGOHFDHQ-IBGZPJMESA-N 417.490 4.864 0 50 HJAA COc1ccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(C)c(C)c3)cc2)cc1 991884 JHZNAJTZCKMJKX-UHFFFAOYSA-N 417.461 4.604 0 50 HJAA Cc1ccc(C(=O)N2CCN(c3nc4ccccc4nc3-c3ccccc3)CC2)cc1 1067350 HRKCEYQJKVWLCE-UHFFFAOYSA-N 408.505 4.568 0 50 HJAA CCc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(C)c3)cc2)cc1 1067355 VMXVBPNGWBUSIQ-UHFFFAOYSA-N 417.534 4.937 0 50 HJAA CCOc1cc(/C=C2\SC(=O)N(CC)C2=O)ccc1OCc1ccccc1F 1180738 HDEFFNATJVZEJT-UNOMPAQXSA-N 401.459 4.860 0 50 HJAA CCOc1ccc(S(=O)(=O)Nc2cc(Cl)c3oc(C)c(C(C)=O)c3c2)cc1 1209616 LQDFLGQKSSGCAU-UHFFFAOYSA-N 407.875 4.797 0 50 HJAA O=Cc1ccccc1OCC(=O)Nc1ncc(Cc2cccc(Cl)c2Cl)s1 2866598 JQWCUPDSSNLMEP-UHFFFAOYSA-N 421.305 4.871 0 50 HJAA Cn1c(CSCc2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1 2886264 FGUGIVNTQNLWQU-UHFFFAOYSA-N 418.975 4.633 0 50 HJAA CCCCOc1ccc(C(=O)Nc2sc(C(C)=O)c(C)c2C(=O)OCC)cc1 2938895 WMIKNTUGKPZSNI-UHFFFAOYSA-N 403.500 4.867 0 50 HJAA CCCc1c(OCCCCOc2ccc(/C=C/C(=O)O)cc2)ccc(C(C)=O)c1O 5591529 JLIIYSKMHMMCHU-NTEUORMPSA-N 412.482 4.883 0 50 HJAA CCOC(=O)c1c(C)oc2ccc(OCC(=O)c3ccc(Br)cc3)cc12 9968704 MYVUHRNURYBINI-UHFFFAOYSA-N 417.255 4.942 0 50 HJAA COc1cc(CN[C@H](C)c2cnn(-c3cccc(F)c3)c2C)cc(Cl)c1OC 12028366 FBHHKVCMSHNUPC-CYBMUJFWSA-N 403.885 4.841 0 50 HJAA O=C(CCC1CCN(Cc2ccc(C3CCCC3)s2)CC1)NC[C@H]1CCCO1 12387315 XYUBHYGTCNDJIW-HXUWFJFHSA-N 404.620 4.693 0 50 HJAA Cc1cc2nc(N3CCCN(Cc4c(C)nn(C(C)C)c4C)CC3)nc(C)c2cc1C 14882165 GGHFOFQLECJENS-UHFFFAOYSA-N 420.605 4.662 0 50 HJAA Cc1nc2sccn2c1CN1CCC[C@@H](C(=O)c2cccc(C(F)(F)F)c2)C1 55099461 DFLAFUREHOQTRD-OAHLLOKOSA-N 407.461 4.818 0 50 HJAA CC(=O)c1ccc(N2CCN(Cc3cccc(OCc4ccccc4)c3)CC2)cc1 55292260 BVHVTFQVPDAESP-UHFFFAOYSA-N 400.522 4.790 0 50 HJAA CC(C)CC(=O)[C@@H]1CCCN(C(=O)c2ccc(-c3cccc4ncccc34)nc2)C1 67816984 LXLLOXULQSABFI-LJQANCHMSA-N 401.510 4.764 0 50 HJAA Cc1c(Cl)cccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@H]2C1=O 245312311 TXMYRMUHOJDGJQ-BHIFYINESA-N 418.880 4.700 0 50 HJAA Cc1ccccc1S(=O)(=O)NNc1nc(-c2ccccc2)c2ccc(Cl)cc2n1 328599226 QRNCVJYAEBXMTK-UHFFFAOYSA-N 424.913 4.564 0 50 HJAA CC(C)[C@@H](NC(=O)c1ccccc1Br)c1nc(-c2ccccc2)no1 334163220 XCECLIVJFPEZSO-MRXNPFEDSA-N 400.276 4.626 0 50 HJAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(-c3nc([C@H]4CCCN4)no3)c12 2325705604 MKMHNSDVGUTNHM-CQSZACIVSA-N 415.375 4.692 0 50 HJAA Cc1ccc2c(c1C)OCCC[C@@H]2NCc1ccc(NC(=O)c2cccnc2)cc1 2325742482 KOYRTAQOXZCPKU-QHCPKHFHSA-N 401.510 4.954 0 50 HJAA O=C(Nc1ccc(F)c(F)c1)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1 720588 RBFAVIIFHRFVOK-UHFFFAOYSA-N 424.741 4.808 0 50 HJAA CCOc1ccccc1NC(=O)c1ccc(OCC(=O)Nc2ccccc2CC)cc1 958139 GLAJMFRTFWHDGX-UHFFFAOYSA-N 418.493 4.918 0 50 HJAA CC(=O)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1ccc(F)cc1C 1119948 KLVPUVCSXHQXPP-UHFFFAOYSA-N 401.459 4.501 0 50 HJAA Cc1cccc(C)c1NC(=O)COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3 1129495 PZFBLWWSTGESOS-UHFFFAOYSA-N 411.885 4.960 0 50 HJAA Cn1c(SCc2ccccc2Br)nnc1-c1cc(Cl)ccc1O 1140846 AILMSYWXAFFEKF-UHFFFAOYSA-N 410.724 4.896 0 50 HJAA COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1cccnc1 2747570 OYKDXRNGRVPRTR-UHFFFAOYSA-N 416.264 4.902 0 50 HJAA COc1cccc(NC(=O)Nc2nnc(SCCOc3ccc(C)cc3)s2)c1 2824437 NWXITMIJRHZVNZ-UHFFFAOYSA-N 416.528 4.670 0 50 HJAA CC[C@@H](Oc1ccccc1)C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C(C)(C)C)C2 2922516 IZKLEGJMHLXSQK-WMLDXEAASA-N 414.571 4.794 0 50 HJAA COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 3864125 WJGWGNCAMCGDBK-CABCVRRESA-N 415.511 4.648 0 50 HJAA O=C(c1cc2cc(C3(O)CCN(Cc4cccs4)CC3)ccc2o1)N1CCCCC1 14963299 JDKQKBALTDVKGE-UHFFFAOYSA-N 424.566 4.604 0 50 HJAA O=[N+]([O-])c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1Cl)N3C[C@@H]1CC=C[C@H]21 239296960 DMMHGLMBSGVDRJ-OWOGZFRHSA-N 404.897 6.143 0 50 HJAA C[C@@H]1CC(C)(C)N(Cc2ccccc2)c2ccc(C(=S)N3CCN(C)CC3)cc21 253495763 QKAAFTHACJHSBG-LJQANCHMSA-N 407.627 4.902 0 50 HJAA CSc1nc2ccc(N3C(=O)[C@H](c4cc(F)c(F)c(F)c4)N(C)C3=O)cc2s1 771804100 ITLZHFDHOTXWHB-HNNXBMFYSA-N 423.441 4.575 0 50 HJAA CCCOc1cccc(Nc2cc(-n3nc(C)c(Br)c3C)ncn2)c1 1875309376 MNGQWZAPUJADKV-UHFFFAOYSA-N 402.296 4.574 0 50 HJAA Cc1cc(=NC(=O)N[C@H](C)c2ccc(F)c3ccccc23)[nH]n1Cc1ccccc1 1875337029 PFZJPABGAVMRLB-QGZVFWFLSA-N 402.473 4.837 0 50 HJAA Cc1cc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2c2ccccc12 706850 MKELAJPPTVJEHI-UHFFFAOYSA-N 416.428 4.941 0 50 HJAA CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@@H]1c1cccc(F)c1 4205954 CLNSHRKRWNOTNM-RZCLSYEFSA-N 408.473 4.625 0 50 HJAA O=c1[nH]c2c(c(=O)[nH]1)[C@H](c1ccc(Cl)cc1Cl)c1c(ccc3ccccc13)N2 4623536 ZKUYRJHBTPQWNY-QGZVFWFLSA-N 410.260 4.760 0 50 HJAA COc1ccc(Br)c2c1-c1nc(NC(=O)c3ccccc3F)sc1C2 8614277 JILNTLZWGADUOL-UHFFFAOYSA-N 419.275 4.877 0 50 HJAA O=C(NCCN1Cc2ccccc2O[C@@H](c2ccsc2)C1)c1ccc2[nH]ccc2c1 12031887 YRPMAZGBJVCVNA-HSZRJFAPSA-N 417.534 4.595 0 50 HJAA O=C(Nc1ccc(Oc2ncccn2)cc1C(=O)O)c1ccc(Cl)cc1Cl 12358153 VNDRRWBKNSHALL-UHFFFAOYSA-N 404.209 4.526 0 50 HJAA in-vivo COc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C1=O 100292996 CIZSTSGGCAXLQN-NYSUNNPDSA-N 409.485 4.938 0 50 HJAA Cc1ccc2cccc(OS(=O)(=O)c3cc(C)c(Br)cc3C)c2n1 225537917 MXNSEQQQKAKEMV-UHFFFAOYSA-N 406.301 4.690 0 50 HJAA CC(C)(C)c1ccc([C@H](O)CCC(=O)N2CCC[C@H]2c2cccc3c2OCCO3)cc1 239782408 COHHWSTVLSYJBA-FCHUYYIVSA-N 423.553 4.933 0 50 HJAA CC(C)(C)c1ccc([C@@H](O)CCC(=O)N2CCC[C@H]2c2cccc3c2OCCO3)cc1 239782410 COHHWSTVLSYJBA-VXKWHMMOSA-N 423.553 4.933 0 50 HJAA C[C@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)N[C@H]1CCCC[C@H]1C 247982872 HZLFPOLILMWHIK-NRUUGDAUSA-N 420.888 4.577 0 50 HJAA COc1cccc2c1ccn2CC(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 252489676 JWICPHDUAPWQPO-QFIPXVFZSA-N 424.504 4.626 0 50 HJAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@H]4CC[C@@H]([C@@H](C)OC(C)=O)[C@@]4(C)CC(=O)[C@H]32)C1 257350531 YFQHKGUJGTVODY-LXHILUAFSA-N 418.574 4.708 0 50 HJAA C[C@@H]1CCN(C(=O)c2ccc3noc(-c4ccc(F)cc4)c3c2)C[C@H]1n1ccnc1 438197331 IAFIICFXYINZLG-QVKFZJNVSA-N 404.445 4.554 0 50 HJAA Oc1nc(SC[C@@H](O)c2ccc3ccccc3c2)nc2c1cnn2-c1ccccc1 916997666 JDJFTXDRAJHJJV-HXUWFJFHSA-N 414.490 4.500 0 50 HJAA O=C(NCc1ccccc1Oc1ccc(F)cc1)c1cc(=O)c2ccc(F)cc2o1 1875305112 HHMIIFNGGKKJSH-UHFFFAOYSA-N 407.372 4.794 0 50 HJAA O=C(N=c1cc(-c2cccnc2)[nH][nH]1)Nc1ccc(-c2nc3ccccc3s2)cc1 1875353342 PNSPQLXAJWZKFA-UHFFFAOYSA-N 412.478 4.814 0 50 HJAA CCC[C@@H]1CCc2c(sc(NC(=O)c3ccc(Br)cc3)c2C(N)=O)C1 997736 QVXZFBOJONWVHA-LLVKDONJSA-N 421.360 4.767 0 50 HJAA CCn1cc(-c2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)cn1 2731204 KLBIXHKTPSZGBA-UHFFFAOYSA-N 420.329 4.717 0 50 HJAA CCc1nnc(NC(=O)COc2ccc(-c3ccccc3)cc2Br)s1 2817978 SGCJIIABDCWARF-UHFFFAOYSA-N 418.316 4.548 0 50 HJAA CSc1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)[C@@H]2CCOC(C)(C)C2)O3)cc1 14879011 CJEKQKLFVIREPL-UYAOXDASSA-N 411.567 4.700 0 50 HJAA COCc1ccc(CN2CCC[C@H](CCC(=O)Nc3cc(Cl)ccc3OC)C2)o1 15072174 FHXWXKXTXSXOJB-MRXNPFEDSA-N 420.937 4.719 0 50 HJAA COc1ccc(CN2CCN(C3CCC(c4ccccc4)CC3)CC2)c(OC)c1OC 19361676 UURYLVRAIANMOL-UHFFFAOYSA-N 424.585 4.556 0 50 HJAA c1ccc(COc2cccc(CN3CCc4nnc(-c5ccccc5)n4CC3)c2)cc1 20453240 SQLUPBHEWMALJK-UHFFFAOYSA-N 410.521 4.582 0 50 HJAA Cc1ccc(S(=O)(=O)N=[S@](=O)(c2ccccc2)[C@@H](F)c2ccccc2)cc1 71773549 ZAGQEXRRSCLLFW-IBVKSMDESA-N 403.500 4.879 0 50 HJAA CC(C)(C)c1ncc(C(=O)Nc2ccc(-c3ccc(Br)s3)nn2)s1 225474490 HGUATNQQBZDNIT-UHFFFAOYSA-N 423.361 4.974 0 50 HJAA O=C(NC[C@H]1CCCN2CCCC[C@@H]12)c1cc(-c2cccs2)nn1-c1ccccc1 888088649 KGMFLPNTAKQFKX-NQIIRXRSSA-N 420.582 4.595 0 50 HJAA CN1CCC(c2nc(-c3ccc(Oc4ccccc4C(F)(F)F)nc3)no2)CC1 1775988693 ARICBLPNQRFNRK-UHFFFAOYSA-N 404.392 4.752 0 50 HJAA COc1ccc(N(C(=O)C2CCCCC2)S(=O)(=O)c2cccc3cccnc23)cc1 646764 IPIPZWUBIRRSHV-UHFFFAOYSA-N 424.522 4.546 0 50 HJAA O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(Cc2ccncc2)cc1 1179726 BQFGCDMILOPLLI-BJMVGYQFSA-N 407.926 4.852 0 50 HJAA CCOc1ccc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)c(OCC)c1 1193163 GKSSNCAUOSDPOI-BOPFTXTBSA-N 416.271 4.591 0 50 HJAA CCC(=O)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@H]1c1ccc(Br)cc1 4205924 NFJOKOXIFQRDMH-DYESRHJHSA-N 413.315 4.718 0 50 HJAA O=S(=O)(NCCOC12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)Cc1ccccc1-2 4751248 JFAYJPGCVKMEKI-UHFFFAOYSA-N 423.578 4.522 0 50 HJAA Cc1cccc(-c2cccc(NC(=O)[C@H]3CCCN(C(=O)c4cccc(C)n4)C3)c2)c1 11767821 CFFLSMNOYOEEQP-QFIPXVFZSA-N 413.521 4.856 0 50 HJAA O=C(Nc1cccc(C(F)(F)F)c1)N1CCC[C@H](Nc2ccc3c(c2)OCO3)C1 12308764 RSDIOHLTFYKDAR-INIZCTEOSA-N 407.392 4.543 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN(C)C2CCOCC2)cc1F 15064344 RICLJRYBJUDLMN-UHFFFAOYSA-N 409.505 4.606 0 50 HJAA Cc1cccc(N[C@H](NC(=O)c2ccc(Br)cc2)C(=O)c2ccccc2)c1 25558853 HDWMZPRAFQGTGD-OAQYLSRUSA-N 423.310 4.808 0 50 HJAA Cc1ccc(-n2cc(CN(C)[C@H](C)c3ccncn3)c(-c3ccc(F)cc3)n2)cc1 55358541 ZUNNFIIFFBAUJM-GOSISDBHSA-N 401.489 4.970 0 50 HJAA Cc1ccccc1N1CCN([C@H]2CCCN(C(=O)c3ccc4ccccc4c3)C2)CC1 55568827 UGYPAKRAZQKFQD-VWLOTQADSA-N 413.565 4.575 0 50 HJAA CCC(=O)N1N=C(c2cccc(OC)c2)C[C@H]1c1cc2cccc(OC)c2nc1Cl 170612685 YUSVHNINQPZRCD-IBGZPJMESA-N 423.900 4.993 0 50 HJAA CC(C)(C)OC(=O)N1CCC[C@]2(CCN2Cc2csc(-c3ccsc3)n2)C1 225417354 XYWFIKXMTPDKJH-FQEVSTJZSA-N 405.589 4.847 0 50 HJAA Cc1ccc(-c2cc(C(=O)NC[C@H](c3cccc(C(F)(F)F)c3)N(C)C)no2)cc1 238950202 XAOYVCVGDXNGTQ-LJQANCHMSA-N 417.431 4.702 0 50 HJAA O=C(O)C[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1 253188600 XALWLSKRFCZNFL-GOSISDBHSA-N 401.462 4.784 0 50 HJAA COc1ccc(-c2cc(C(=O)N(Cc3cccs3)c3ccccn3)no2)cc1OC 1857798647 UNZJOSLVMZNSQW-UHFFFAOYSA-N 421.478 4.662 0 50 HJAA CN(C(=O)C1CCN(Cc2cn3cc(Cl)cc(Cl)c3n2)CC1)c1ccccc1 2325708731 NWNXUNDWFHUPBQ-UHFFFAOYSA-N 417.340 4.516 0 50 HJAA C[C@H](NC(=O)Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)c1ccccc1 794500 YQCSAMUEVKCCQM-INIZCTEOSA-N 417.896 4.594 0 50 HJAA CC(=O)Nc1ccccc1C(=O)OCc1ccc(C(=O)Oc2ccc(Cl)cc2)cc1 1074308 OTXUETJTEVZESP-UHFFFAOYSA-N 423.852 4.875 0 50 HJAA CC(=O)Cc1nsc(NC(=O)c2cc(-c3cc(Cl)ccc3Cl)oc2C)n1 1122942 HXUUXXCBHKPDPX-UHFFFAOYSA-N 410.282 4.797 0 50 HJAA O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1 2249214 YDBPUIDXEVBDMZ-UHFFFAOYSA-N 423.881 4.981 0 50 HJAA Cc1sc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)c(C(N)=O)c1-c1ccccc1 2761031 CGOHHBNXFWGIBH-LBPRGKRZSA-N 414.914 4.882 0 50 HJAA CCOC(=O)N[C@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl 3121636 XMCHNVIQWRVSPM-ZDUSSCGKSA-N 420.749 4.569 0 50 HJAA O=C(Nc1ccnn1C1CCN(Cc2cc3ccccc3o2)CC1)c1ccccc1 12112367 ZPPMAQSJGQQZCP-UHFFFAOYSA-N 400.482 4.719 0 50 HJAA CCCn1ncc(CN2CCC[C@H](C(=O)c3ccc4cc(OC)ccc4c3)C2)c1C 12192958 GADWXYQRYAOHRZ-QFIPXVFZSA-N 405.542 4.858 0 50 HJAA Cc1ccccc1CCN1CCC[C@@H](CN(C)C(=O)c2cc(-c3ccccc3)no2)C1 12580858 XGEJLBFSWWFBRD-NRFANRHFSA-N 417.553 4.677 0 50 HJAA Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4ccc(F)cc4)cc3)nn2)c(C)c1C 13009761 WCNLZEKNLGOPEJ-UHFFFAOYSA-N 416.460 4.723 0 50 HJAA Oc1cc(-c2csc3ccccc23)cc2c1OCCN(c1noc(C3CC3)n1)C2 67908697 GSJBCHLHSKLWGW-UHFFFAOYSA-N 405.479 4.933 0 50 HJAA NC(=O)c1ccc(Oc2ccc(CN3CCC[C@@H]3c3cccnc3)cc2)c(Cl)c1 73196209 LOOCZNLSXJHWTG-OAQYLSRUSA-N 407.901 4.963 0 50 HJAA C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NCc1ccc(NC(=O)C(F)(F)F)cc1 748679327 IGLVGDMJSOCKAB-CQSZACIVSA-N 422.447 4.569 0 50 HJAA O=C(NC12CC3CC(CC(C3)C1)C2)C1CN(C(c2ccccc2)c2ccccc2)C1 888105593 WHZLQEIATKYUTC-UHFFFAOYSA-N 400.566 4.793 0 50 HJAA CN1CCCc2ccc(NC(=O)NC[C@@H](O)c3ccc(-c4ccccc4)cc3)cc2C1 1875351812 KBQDMGJHRAOYND-RUZDIDTESA-N 415.537 4.587 0 50 HJAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)N[C@H](C)c3ccc4c(c3)OCO4)c2c1 2867635 WEMWHVNOYUEGKU-MRXNPFEDSA-N 411.461 4.825 0 50 HJAA COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccccc1I 2883353 VKTPKKIESBIODG-UHFFFAOYSA-N 422.049 4.859 0 50 HJAA CCOc1ccc(NC(=O)c2c(NC(=O)c3ccncc3)sc3c2CCC3)cc1 3100280 JJSITLNGKKLWOP-UHFFFAOYSA-N 407.495 4.535 0 50 HJAA Cc1cc(C(F)(F)F)nn1[C@H](C)C(=O)Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1 6787561 WBIQSHCWNULXDQ-XXWNAHEMSA-N 421.467 4.532 0 50 HJAA O=C(Nc1ccc(-c2cscn2)cc1)[C@@H]1CCCN(C(=O)CC2=CCCCC2)C1 15070185 NNCZFDIGUNQHBO-LJQANCHMSA-N 409.555 4.878 0 50 HJAA COc1ccc(C(=O)[C@H]2Oc3ccccc3[C@H]3CC(c4ccc(F)cc4)=NN23)cc1 17281933 NOLBAQDITSWYOQ-ZJSXRUAMSA-N 402.425 4.587 0 50 HJAA Cc1csc([C@@H](C)N(C)C(=O)c2cc(-c3cncnc3)nc3c(C)cccc23)n1 63848017 MFKXRJVNXCRIAZ-OAHLLOKOSA-N 403.511 4.598 0 50 HJAA COc1ccc(OC)c2nc(-c3cccc(C)c3)c(CN(C)Cc3ccon3)cc12 72463725 UVTPIKIIIHWDMT-UHFFFAOYSA-N 403.482 4.847 0 50 HJAA CCOc1ccc(N[C@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)cc1 100936573 BYUYWEJOHOAPTQ-QFIPXVFZSA-N 402.450 4.622 0 50 HJAA Cc1ccc(C(=O)Nc2cccc(-c3nccn3C)c2)cc1NC(=O)c1ccccc1 117347815 OIIYBZHRYXJCHR-UHFFFAOYSA-N 410.477 4.900 0 50 HJAA Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1C 498475721 GFOCQYZPGDTMEN-INIZCTEOSA-N 400.906 4.599 0 50 HJAA CCCC(=O)Nc1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1OC 822752202 ZULYICPIBCHVFD-UHFFFAOYSA-N 409.530 4.672 0 50 HJAA O=C(N[C@@H]1CCCN(Cc2cccc(O)c2)C1)c1ccccc1-c1ccc(F)cc1 826596041 JDTQMCNXCLPZJP-OAQYLSRUSA-N 404.485 4.593 0 50 HJAA CC(C)Cn1ncc(NS(=O)(=O)c2csnc2-c2ccccc2)c1C(C)C 2325841220 JBIWHJYCKVCUBZ-UHFFFAOYSA-N 404.561 4.587 0 50 HJAA COc1ccc(Cl)cc1NC(=S)Nc1ccc(I)cc1 1121254 DJVDUTZDEVLJMA-UHFFFAOYSA-N 418.687 4.762 0 50 HJAA COc1ccc(OC)c(NC(=O)c2cc3ccccc3c(Br)c2OC)c1 2884669 CZTQGLVHYJYFRH-UHFFFAOYSA-N 416.271 4.880 0 50 HJAA CCOc1cc(CN[C@H](C)c2ccccc2)ccc1OCC(=O)NCc1ccccc1 5027764 KSQKRTWPTOODLD-HXUWFJFHSA-N 418.537 4.631 0 50 HJAA COC(=O)c1cc(C)sc1NC(=O)c1cc(-c2ccncc2)nc2ccccc12 6527764 PYVQLYWPMBKZGG-UHFFFAOYSA-N 403.463 4.706 0 50 HJAA CC(C)Oc1ccc(CN2CCC(n3nccc3NC(=O)C3CCCC3)CC2)cc1 11763063 OMWGVMSNMDILTP-UHFFFAOYSA-N 410.562 4.636 0 50 HJAA Cc1cccc(-c2cnc(C)nc2[C@H]2CCCN(C(=O)c3sc(C)nc3C)C2)c1 12099431 OBEYLWRGJLMXRO-IBGZPJMESA-N 406.555 4.854 0 50 HJAA CCOC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)Nc2ccc(SC)cc2)C1 15062444 YUMIFJLHKBMFGH-QHCPKHFHSA-N 412.555 4.828 0 50 HJAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3sccc3C)C2)cc1Cl 15066343 IIZRGIZOHCWZBA-OAHLLOKOSA-N 420.962 4.990 0 50 HJAA C[C@@H](Oc1ccc(F)cc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20166850 DXYGHXJEWPQNKR-HXUWFJFHSA-N 418.512 4.527 0 50 HJAA Cc1ccc2nc(-c3ccncc3)cc(C(=O)N3CCN(Cc4ccccc4)CC3)c2c1 20407715 MSPSJFKNVRPJOH-UHFFFAOYSA-N 422.532 4.563 0 50 HJAA CC(=O)Nc1ccc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccn2)s1 23310554 XFPJIZFSFDPUIG-QHCPKHFHSA-N 402.523 4.731 0 50 HJAA O=C(c1ccc2cc[nH]c2c1)N1CCCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1 169753006 RKJNNWCAWMEVKQ-UHFFFAOYSA-N 419.916 4.564 0 50 HJAA CCOCCCNC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 239274898 AVXULQZSPUSULE-HKTXXRBESA-N 404.554 5.140 0 50 HJAA O=C(Cn1ccc2c(Cl)cccc21)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@H]21 409414805 OROIUTBKLTUJOL-IQQIVJJCSA-N 423.988 4.716 0 50 HJAA biogenic Fc1ccc(C(c2ccc(F)cc2)N2CCN(C3CSCCSC3)CC2)cc1 1506419151 YNIGUZWZZPWQOX-UHFFFAOYSA-N 420.594 4.520 0 50 HJAA O=C(c1cc(-c2ccccc2F)on1)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822609 DUOONYMLAKRYCR-UHFFFAOYSA-N 400.837 4.818 0 50 HJAA O=C1N(Cc2ccccc2)CCC[C@@]12CCCN2Cc1cccc(CC(F)(F)F)c1 2356147966 ATDKOBZHFMEHGQ-HSZRJFAPSA-N 416.487 4.949 0 50 HJAA CCC1=NN(C(=O)c2ccc(Cl)cc2)[C@](O)(c2ccc(Br)cc2)C1 840549 NCYASVIJQAJRRH-GOSISDBHSA-N 407.695 4.560 0 50 HJAA COC(=O)COc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)c(C(F)(F)F)oc2c1 939305 GWMQWHDGPNMWCO-UHFFFAOYSA-N 422.355 4.773 0 50 HJAA CCOc1ccc(C(=O)N(C(=O)c2ccc(OCC)cc2)c2ncccc2C)cc1 985165 FJAXKZZOWDCWAA-UHFFFAOYSA-N 404.466 4.675 0 50 HJAA CCOC(=O)c1c(NC(=O)CCc2ccc(OC)cc2)sc2c1CC[C@H](C)C2 1112704 YJWNSYCJDOAMKH-AWEZNQCLSA-N 401.528 4.630 0 50 HJAA CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@H](C)Oc1ccccc1 1127367 MWWLQKPGQPASAW-KRWDZBQOSA-N 410.543 4.786 0 50 HJAA COc1cc(NC(=O)C(Cl)(Cl)Cl)ccc1NC(=O)c1ccccc1Cl 1141113 SGRCPBQQFAVHCP-UHFFFAOYSA-N 422.095 4.910 0 50 HJAA CCN(CC)c1ccc(NC(=O)/C=C/c2cc(Br)ccc2OC)cc1 1187255 IYGBZEREFCDTOY-AWNIVKPZSA-N 403.320 4.956 0 50 HJAA O=C(C1=CCCCC1)N1CCc2ccc(NC(=O)C3(c4ccccc4)CC3)cc2C1 11879449 YMQSMNZQSZEZLK-UHFFFAOYSA-N 400.522 4.742 0 50 HJAA Cc1ccccc1CCN1CCC[C@H](CN(C)C(=O)c2ccc3ncccc3c2)C1 11937003 UVMRAMWDUNHGBJ-OAQYLSRUSA-N 401.554 4.570 0 50 HJAA COc1ccc(NC(=O)[C@H]2CC23CCN(Cc2cccc(F)c2F)CC3)cc1Cl 12244728 SQNCFSABTSSQDV-MRXNPFEDSA-N 420.887 4.868 0 50 HJAA Cc1ccc([C@@H](C)CCN2CCC(n3nccc3NC(=O)Cc3ccccc3)CC2)o1 12386486 RLHJJUJSCCUUDZ-IBGZPJMESA-N 420.557 4.796 0 50 HJAA Cc1ccc(CCC(=O)N[C@@H](C)c2nnc(SCc3ccccc3C)n2C)cc1 14994126 GFJMHDRHZWRURK-SFHVURJKSA-N 408.571 4.534 0 50 HJAA O=C(c1cccc2ccccc12)N1CCN(Cc2ccc(Br)cc2)CC1 19790090 LLYYRYHJKSUIQN-UHFFFAOYSA-N 409.327 4.560 0 50 HJAA COC(=O)c1ccc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2cccc(O)c2)cc1 23367287 AVZHJHQMNZNBTA-VWLOTQADSA-N 412.489 4.808 0 50 HJAA CC(=O)c1cc(CN2CCC3(CC2)CN(C[C@@H](C)c2ccccc2)C(=O)O3)cs1 72481374 GBGZJXCARCEGIS-QGZVFWFLSA-N 412.555 4.541 0 50 HJAA CCN(C[C@H]1CCN(Cc2ccccc2)C1)C(=O)C[C@H](c1cccs1)n1cccc1 225410766 SJTIFQJXXHCDHT-XZOQPEGZSA-N 421.610 4.900 0 50 HJAA Cc1ccc(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@H](c4cccs4)[C@H]3C2=O)cc1 238900800 KCHGDRJDKWKBQG-VAMGGRTRSA-N 424.909 4.761 0 50 HJAA Cc1ccc(OCCCC(=O)N(CC2CCOCC2)[C@@H](C)c2cccnc2)cc1C 408515895 GHSJFVLKCXIPMX-NRFANRHFSA-N 410.558 4.874 0 50 HJAA Cc1cc(C(=O)Nc2cccc3c2C[C@H](C)N(C(=O)c2cc(C)oc2C)C3)c(C)o1 486076196 KEVPANLFFVTQFP-ZDUSSCGKSA-N 406.482 4.946 0 50 HJAA Cc1csc(CCN(C)C(=O)Nc2nc3ccc4nc(C)sc4c3s2)n1 1875328103 YJCDFXYPSJXZEG-UHFFFAOYSA-N 403.558 4.686 0 50 HJAA COc1ccc(-c2[nH]c3ccc(F)cc3c2CCC(=O)NCc2cscn2)cc1 2325728300 XQQHTXJBHZZPQC-UHFFFAOYSA-N 409.486 4.688 0 50 HJAA O=C(c1ccc(-c2cnc3cccc(F)c3c2)cc1)N1CCC[C@H](c2ncc[nH]2)C1 2356142133 FXVIUXXBEPSWDH-SFHVURJKSA-N 400.457 4.784 0 50 HJAA COc1ccccc1C(=O)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 1126371 NYOMQUNELXXIKT-UHFFFAOYSA-N 420.534 4.818 0 50 HJAA O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)c1ccc(Cl)cc1 1141710 JIBINSUINRAGMJ-UHFFFAOYSA-N 410.882 4.666 0 50 HJAA CC(C)(C)NC(=O)c1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1 2850478 GEQSWOLYVJHJDI-UHFFFAOYSA-N 416.477 4.832 0 50 HJAA CCCCCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccc(OCc2ccccc2)cc1 2926810 SVJKHWAPDUYSKX-QHCPKHFHSA-N 422.525 4.969 0 50 HJAA COc1ccc(-c2nc3cc(NC(=O)c4cc(OC)cc(OC)c4)ccc3o2)cc1 2997897 MDRSVCNSMOZFFX-UHFFFAOYSA-N 404.422 4.773 0 50 HJAA O=C(NC[C@@H]1CCCN(C(=O)Nc2ccccc2-c2ccccc2)C1)c1ccco1 12055983 QRZABUNWGHYESA-SFHVURJKSA-N 403.482 4.621 0 50 HJAA FC(F)(F)c1cc(-c2cccs2)nc(N2CCN(Cc3ccccc3)CC2)n1 19894414 CBBGUONRMXXAFI-UHFFFAOYSA-N 404.461 4.546 0 50 HJAA Cc1cncc(-c2nc(NCCc3c[nH]c4ccccc34)c3ncn(C(C)C)c3n2)c1 91305987 ABXIUYMKZDZUDC-UHFFFAOYSA-N 411.513 4.914 0 50 HJAA Cc1ccc(CN2CN(Cc3ccccc3)Cc3c(-c4ccccc4)nc(N)n32)cc1 169681381 BGFPWXNUVDOPNM-UHFFFAOYSA-N 409.537 4.552 0 50 HJAA NC(=S)Nc1cc(-c2ccc(Br)cc2)nn1-c1ccc(Cl)cc1 215855135 DCLYCEYBQDSYTO-UHFFFAOYSA-N 407.724 4.611 0 50 HJAA O=C(c1ccc(F)cc1)N1CCC[C@H](C(=O)N2C[C@@H]3CCCC[C@@]32c2ccccc2)C1 229879575 SKBVCKTXIHKMKH-WDZJFXIESA-N 420.528 4.606 0 50 HJAA CC1=C(C(=O)OC2CCCCCCC2)[C@H](c2cccc(Br)c2)NC(=O)N1 715197 LVVNDKGRYMDMRY-SFHVURJKSA-N 421.335 4.733 0 50 HJAA CC[C@H](C)c1ccc(OCC(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)cc1 1119244 KWWCCBAFCVQKKX-KBPBESRZSA-N 400.544 4.503 0 50 HJAA CC(C)Cn1c(CCc2ccccc2)nnc1SCC(=O)Nc1ccc(F)cc1 1119575 LCUYDWQEAWGZFR-UHFFFAOYSA-N 412.534 4.589 0 50 HJAA O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccc(Br)cc1 1176702 QDBBAUPTVXOBEG-UHFFFAOYSA-N 403.223 4.595 0 50 HJAA COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccccc1Br 2860743 HPTUHZLSXXQPGD-UHFFFAOYSA-N 415.243 4.555 0 50 HJAA COc1cccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1OCC(=O)O 4891295 XWMJNTQUCIYCPW-UHFFFAOYSA-N 400.434 4.883 0 50 HJAA CC(=O)c1ccc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)[C@H](C)C2)c(F)c1 6369641 PHGRROBIMUBXNG-GFCCVEGCSA-N 409.288 4.686 0 50 HJAA CCn1ccc(C(=O)Nc2sccc2C(=O)Nc2ccc(Cl)c(Cl)c2)n1 6490350 AMQIVZVKNIOHHP-UHFFFAOYSA-N 409.298 4.776 0 50 HJAA COc1ccc(NC(=O)Nc2nnc(CSCc3ccccc3F)s2)cc1 8742893 RVYZPIGVMBJYJQ-UHFFFAOYSA-N 404.492 4.763 0 50 HJAA O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CC(=O)N(c2ccccc2)C1 9226929 SKVDCOUDHMFXFY-NSHDSACASA-N 416.321 4.716 0 50 HJAA O=C(CCc1ccccc1)NC[C@H]1CCCN(Cc2ccc(-c3ccco3)cc2)C1 11874869 XCSFZCFDBGZDAC-HSZRJFAPSA-N 402.538 4.908 0 50 HJAA CO[C@H]1CCCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)C1 12314744 NQQKNZIEIGSCIB-QFIPXVFZSA-N 401.510 4.955 0 50 HJAA COc1ccc(CCC(=O)N2CCC[C@H](C(=O)c3ccc4ccccc4c3)C2)cc1 12593295 LFSZZUOXXRMKQW-QHCPKHFHSA-N 401.506 4.903 0 50 HJAA C[C@H](C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(F)(F)F 12649460 QITBKIGOBMSJBN-XIKOKIGWSA-N 407.388 4.567 0 50 HJAA Clc1cncc(Cl)c1CN(Cc1cccnc1)Cc1ccc2c(c1)OCO2 55107571 LMNYKEMSOMHWPD-UHFFFAOYSA-N 402.281 4.715 0 50 HJAA C[C@@H](CNC(=O)C1CCCCC1)Oc1cccc(CN(C)Cc2cccs2)c1 55326568 LFQAIFKTKDXZKN-SFHVURJKSA-N 400.588 4.844 0 50 HJAA O=S(=O)(NCc1c(O)nc2cc(Cl)ccc2c1-c1ccccc1)c1ccccc1 170619422 YMMOHEJCAGMJHQ-UHFFFAOYSA-N 424.909 4.739 0 50 HJAA COc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 261494069 PCTZVTLAMWKBOR-UHFFFAOYSA-N 401.915 4.740 0 50 HJAA O=C(NC[C@@H]1CCCN2CCCC[C@@H]12)c1cc(-c2cccs2)nn1-c1ccccc1 888088650 KGMFLPNTAKQFKX-RXVVDRJESA-N 420.582 4.595 0 50 HJAA O=C1NCCCN1c1ccc(-c2noc(-c3ccc(SC(F)(F)F)cc3)n2)cc1 1875335290 ZYGYRFDRTRXDED-UHFFFAOYSA-N 420.416 4.935 0 50 HJAA Cc1ncc2c(n1)[C@]1(CCCN(C(=O)c3ccc(-c4ccccc4Cl)o3)C1)CC2 2356154934 QEPPNZMTWFHROQ-HSZRJFAPSA-N 407.901 4.819 0 50 HJAA CCOC(=O)c1c(C)oc2cc(Br)c(OC(=O)c3ccccc3)cc12 623928 PRIFCUNEVCZRPO-UHFFFAOYSA-N 403.228 4.900 0 50 HJAA biogenic Cc1cccc(C(=O)Nc2nnc(SCC(=O)c3ccc(Cl)cc3)s2)c1 1144420 XMHWNMBUSDPZJT-UHFFFAOYSA-N 403.916 4.727 0 50 HJAA Cc1ccc2c(c1)CCCN2C(=O)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1 2783504 OXJXIAUXVKTRRE-UHFFFAOYSA-N 400.404 4.527 0 50 HJAA CCCSc1nnc2c(n1)O[C@H](c1ccc(C)s1)N(C(C)=O)c1ccccc1-2 2823236 UGWCAVURUATSPW-LJQANCHMSA-N 412.540 4.855 0 50 HJAA Fc1cccc(Cl)c1[C@@H]1C[C@H](c2ccc(Br)cc2)Nc2ncnn21 2918600 CUSQKVXTRREOSE-CABCVRRESA-N 407.674 4.979 0 50 HJAA CCOC(=O)c1c(NC(=O)c2ccc(C(=O)O)cc2)sc(-c2ccccc2)c1C 2999043 VKHWGPVPDQFUML-UHFFFAOYSA-N 409.463 4.851 0 50 HJAA COc1ccc(OC)c([C@@H]2CC(c3c(C)cc(C)[nH]c3=O)=NN2c2ccccc2F)c1 4625237 DTMAVMVTXZZTLN-NRFANRHFSA-N 421.472 4.504 0 50 HJAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3cccc(C)n3)CC2)c1 12435291 NKCBUIRUQNKVAL-UHFFFAOYSA-N 415.537 4.916 0 50 HJAA O=C(C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1)N1CCCCCCC1 12582149 ZABFDCFILOIVRK-UHFFFAOYSA-N 418.585 4.641 0 50 HJAA Cc1ncsc1CCC(=O)N1CCC[C@@H](C(=O)c2cccc(C(F)(F)F)c2)C1 12591486 HAMQCRAWPZMTTB-OAHLLOKOSA-N 410.461 4.524 0 50 HJAA Cc1ccc(CN2CC[C@H]3[C@H](CCC(=O)N3Cc3ccc(C(F)(F)F)cc3)C2)o1 14990873 MPKPZTMVQSZXIH-XLIONFOSSA-N 406.448 4.620 0 50 HJAA CN(Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1)C1CCOCC1 15063293 TYEPKITZNVRWIQ-UHFFFAOYSA-N 401.510 4.955 0 50 HJAA CCCn1ccnc1CN1CCCC12CCN(c1cc(C)nc3ccccc13)CC2 72412181 NKHCEUINENQSJK-UHFFFAOYSA-N 403.574 4.785 0 50 HJAA O=C(c1cccc2[nH]ccc12)N1CCCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1 169753007 IJUTVBROTHJGQH-UHFFFAOYSA-N 419.916 4.564 0 50 HJAA CCc1ccc(N2C[C@H](c3noc(-c4ccc(OC(F)(F)F)cc4)n3)CC2=O)cc1 169755459 ABEJAVMMANGASE-OAHLLOKOSA-N 417.387 4.718 0 50 HJAA CCc1ccc(N2C[C@@H](c3noc(-c4cccc(OC(F)(F)F)c4)n3)CC2=O)cc1 169755460 FBUFVOGAEZJYID-HNNXBMFYSA-N 417.387 4.718 0 50 HJAA COc1ccc([C@H]2CC(c3cccc(NC(C)=O)c3)=NN2C(C)=O)c2ccccc12 170619006 HLULYDCGWNTQAK-HSZRJFAPSA-N 401.466 4.504 0 50 HJAA Cc1nn(C)c(C)c1/C=C1/C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@@H]1O 253534546 RPEZSVJLASPKQK-APINUUGYSA-N 410.602 4.715 0 50 HJAA CN(Cc1noc(C2CC2)n1)Cc1ccccc1OCc1c(F)cccc1Cl 823715143 SSHXZPYEAUDTOI-UHFFFAOYSA-N 401.869 4.951 0 50 HJAA CCC(=O)N1C[C@@H]2CN(Cc3ccc(F)cc3Cl)C[C@@]2(CCc2ccccc2)C1 1772817125 IJSUOCYMLNAWRV-RDPSFJRHSA-N 414.952 4.782 0 50 HJAA CC1=Nc2ccc(S(=O)(=O)N3CCC[C@H](CCC(F)(F)F)C3)cc2C1(C)C 1875356464 LHZIBKRLMJTLSH-CQSZACIVSA-N 402.482 4.813 0 50 HJAA COC(=O)c1ncc(NC(=O)N[C@H](c2ccc(CC(C)C)cc2)C2CC2)cc1Cl 1875362210 VYPPYHJWCVQGMO-LJQANCHMSA-N 415.921 4.993 0 50 HJAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3ccccc3c2=O)cc1 633437 OAQLGYQWPRBEND-UHFFFAOYSA-N 419.481 4.564 0 50 HJAA Cc1ccc(NC(=O)COc2ccccc2)c(NC(=O)CSc2ccccc2)c1 1124906 BDZHANIOIDHLNN-UHFFFAOYSA-N 406.507 4.743 0 50 HJAA C[C@H](CNC(=O)c1cc(Cl)ccc1Cl)NC(=O)c1cc(Cl)ccc1Cl 2748455 YKEVOSSEQSQDBO-SECBINFHSA-N 420.123 4.849 0 50 HJAA O=C(c1cnn2c(C(F)(F)F)cc(-c3cccc4ccccc34)nc12)N1CCCC1 2779060 KGQNBPNWLDIKNF-UHFFFAOYSA-N 410.399 4.804 0 50 HJAA CCCCOc1cccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(OC)c2)c1 2950794 ADOXOFGXLWPKJO-UHFFFAOYSA-N 408.454 4.972 0 50 HJAA O=C(NCCC1=CCCCC1)C1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 2998222 BTLBBBYNKAQSDB-UHFFFAOYSA-N 409.357 4.852 0 50 HJAA COC(=O)c1ccc(-c2nc(CN3CCC[C@H]3c3cccc(OC)c3)c(C)o2)cc1 11932946 UHKSZPKXMRMLQZ-QFIPXVFZSA-N 406.482 4.782 0 50 HJAA O=C(NC[C@@H]1CCCN(C(=O)C2=CCCCC2)C1)c1ccc(-c2ccccc2)cc1 12372959 VOFNADSOCRLGPV-FQEVSTJZSA-N 402.538 4.822 0 50 HJAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(C(=O)c2ccoc2C)C1 14956092 YUVFQPPZCXWJEG-HNNXBMFYSA-N 404.894 4.521 0 50 HJAA COc1ccccc1[C@H]1CN(Cc2ccc(NC(C)=O)cc2)Cc2ccccc2O1 20906680 RUYCDGHQWAQCDX-RUZDIDTESA-N 402.494 4.790 0 50 HJAA COC(=O)c1sc(N2C[C@@H](c3cccc(C(F)(F)F)c3)OC[C@H]2C)nc1Cl 241946732 UNLJLFFNASQVSU-SKDRFNHKSA-N 420.840 4.568 0 50 HJAA CCC(=O)OC[C@@]12CO[C@H](c3ccccc3OC(=O)CC)[C@@H](C(C)=C[C@H]1C)[C@@H]2C 245380151 SILOCWNFXQCZOK-LCBZXWACSA-N 400.515 4.861 0 50 HJAA biogenic O=C(NCCCn1ccccc1=O)c1cc(-c2ccccc2)nc2ccc(Cl)cc12 426498599 NYNJGOIEQZHQSW-UHFFFAOYSA-N 417.896 4.537 0 50 HJAA CC(C)(C)[C@H]1CCCN(C(=O)c2cncc(C(=O)N3CCC[C@H](C(C)(C)C)C3)c2)C1 482412832 LIISJLAGVBCEHR-SFTDATJTSA-N 413.606 4.878 0 50 HJAA COC(=O)[C@@H]1Cc2c([nH]c3cc(OC)ccc23)[C@@H](CC(C)(C)Sc2ccccc2)N1 725326537 UVZCYXNHYQLLIC-LEWJYISDSA-N 424.566 4.866 0 50 HJAA Cc1nc(F)ccc1NC(=O)N[C@@H]1CCCc2sc(-c3ccc(F)cc3)nc21 1875318995 XDFOSJLPRLTQAN-OAHLLOKOSA-N 400.454 4.991 0 50 HJAA COc1cccc(NC(=O)CSc2nnc(-c3ccoc3C)n2-c2ccccc2)c1 1160300 CNAGROIEPKGIPW-UHFFFAOYSA-N 420.494 4.575 0 50 HJAA COc1c(Cl)cc(C(=O)Nc2cccc(I)c2)cc1Cl 2858045 XTONBVJHBBOVDR-UHFFFAOYSA-N 422.049 4.859 0 50 HJAA COc1ccc(S(=O)(=O)Nc2ccc(CSc3ccccc3)cc2)cc1OC 4817992 APQSWJDPLKUYOA-UHFFFAOYSA-N 415.536 4.797 0 50 HJAA Cn1nc(C(F)(F)F)cc1C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1 6827476 PCFVFGPVMQEESJ-UHFFFAOYSA-N 410.465 4.616 0 50 HJAA Cc1ccc(-c2nnc(Nc3ccc(Cl)cc3)c3ccccc23)cc1S(N)(=O)=O 17180196 XYLPTBOZIPMDEF-UHFFFAOYSA-N 424.913 4.650 0 50 HJAA O=C(CCCc1c[nH]c2ccccc12)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21 299754469 SCPFIOQUNAJIQW-WAGRKQADSA-N 417.597 4.912 0 50 HJAA biogenic C[C@H](NC[C@H](O)COc1ccccc1OC(F)F)[C@H]1CCC[C@@H]1c1ccccc1 1875338596 DCOSZNNEUQBCOB-IJXRJRJASA-N 405.485 4.590 0 50 HJAA Cc1nc2ccc(N(C)C(=O)c3cc(-c4ccc(C(F)(F)F)cc4)nn3C)cc2[nH]1 2332239442 WGXJSKBELYVKRD-UHFFFAOYSA-N 413.403 4.567 0 50 HJAA O=c1oc2cc(OCc3cc4c(cc3Cl)OCO4)c(Cl)cc2c2c1CCC2 630247 LTNWVYQBGHWGGF-UHFFFAOYSA-N 405.233 4.896 0 50 HJAA O=C1c2ccccc2-c2nn(-c3ccccc3)c(=O)c3ccc(N4CCCCC4)c1c23 709342 FZSMQPWZPFUDDH-UHFFFAOYSA-N 407.473 4.587 0 50 HJAA CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1cccc(C)c1 1113869 GXGYMQRPVZMPNZ-UHFFFAOYSA-N 404.898 4.797 0 50 HJAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccccc3)cc2)cc1 2847155 VJAYFWAMGLJIIS-UHFFFAOYSA-N 424.522 4.594 0 50 HJAA COCCSc1ccccc1C(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1 2865319 UGLURWNWJLQQCQ-UHFFFAOYSA-N 419.959 4.773 0 50 HJAA Cc1ccc(C(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1Cl 4868763 YMBOQCAEWGIUAT-UHFFFAOYSA-N 400.309 4.812 0 50 HJAA O=C(CCCCc1ccccc1)N1CCC[C@@](CO)(Cc2ccc(F)cc2F)C1 12203981 ADHAYVNBHQZGLK-XMMPIXPASA-N 401.497 4.521 0 50 HJAA Cc1nc(CN(C)Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)cs1 12459221 CDVKROIFOMVPFK-UHFFFAOYSA-N 418.522 4.665 0 50 HJAA CC1(C)CCC(C)(C)c2cc(C(=O)Nc3cc(F)c(C(=O)O)c(F)c3)c(O)cc21 13649048 BCKLKOYFMACAMZ-UHFFFAOYSA-N 403.425 4.970 0 50 HJAA Cc1ncc(CN(C)C[C@@H]2CCCN(CCc3cccc(C(F)(F)F)c3)C2)s1 15061775 AYHOYFXBPZQWHL-SFHVURJKSA-N 411.537 4.857 0 50 HJAA Cc1cc2c(cc1C)N(C(=O)CN1CCOCC1)C(C)(C)c1ssc(=S)c1-2 19848302 NZPXJEHGDXCJBC-UHFFFAOYSA-N 420.625 4.737 0 50 HJAA Cc1cccn2c(CN[C@@H](C)c3ccccc3Cl)c(C(=O)N3CCCCC3)nc12 55358362 QGSJCZRIJRKWSA-KRWDZBQOSA-N 410.949 4.773 0 50 HJAA Cc1nnc(-c2cccc(NC(=O)c3cnoc3-c3ccccc3C(F)(F)F)c2)o1 225505866 WKHOXJABAFPQNQ-UHFFFAOYSA-N 414.343 4.971 0 50 HJAA O=C1C[C@H](c2ccncc2)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1 253412694 RSZIQIMEVSHYGG-OAHLLOKOSA-N 419.820 4.655 0 50 HJAA biogenic Cc1cc(S(=O)(=O)N(C)[C@H](C)c2cc3ccccc3o2)ccc1Br 324667222 MYJIRQVBUANGNP-CYBMUJFWSA-N 408.317 4.885 0 50 HJAA CCc1ncc(-c2nc(CC(C)(C)C)nn2Cc2cc(Br)ccc2F)[nH]1 1875348892 GITHKZRDEIWXIA-UHFFFAOYSA-N 420.330 4.769 0 50 HJAA Cc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)cc1 897299 HWWWOXBNLAGIDD-UHFFFAOYSA-N 400.507 4.921 0 50 HJAA O=C(COc1ccc2c(=O)c(-c3ccccc3Cl)coc2c1)NCc1ccccc1 954979 MOARLMCKWHQCCX-UHFFFAOYSA-N 419.864 4.809 0 50 HJAA CCN(CC)c1ccc2cc(-c3nnc(Nc4ccccc4OC)s3)c(=O)oc2c1 1184840 LTJIQFBWMKAYAQ-UHFFFAOYSA-N 422.510 4.910 0 50 HJAA O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1 1186538 XSIVEGOXTNNGPL-UHFFFAOYSA-N 422.897 4.599 0 50 HJAA O=C(CSc1ccc(Cl)cc1)Nc1ncc2c(n1)C[C@H](c1ccccc1)CC2=O 1407268 BYJCWXRNZGHFIY-HNNXBMFYSA-N 423.925 4.774 0 50 HJAA Fc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=N3)cc1 2247550 GWPOHHYTADEDPK-PKTZIBPZSA-N 414.415 4.769 0 50 HJAA CCCCNC(=O)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 2305865 IZDBQPAKIKRRCQ-STQMWFEESA-N 400.832 4.727 0 50 HJAA CCCC(=O)N[C@@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl 2688094 MRACTILJNJIDJP-HNNXBMFYSA-N 418.777 4.739 0 50 HJAA Cc1ccc(NC(=O)CSc2nccc(-c3ccc(Br)cc3)n2)cc1 2805544 WGAQAUMOQHVDBC-UHFFFAOYSA-N 414.328 4.945 0 50 HJAA O=C(c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)c1ccc(C(F)(F)F)cc1F 3069895 CSOVMUWOOYNTPP-UHFFFAOYSA-N 402.558 4.957 0 50 HJAA CC[C@]1(C)C[C@@](CCNS(=O)(=O)c2ccc(C)cc2)(c2ccc(C)cc2)CCO1 4897944 ZXZVWAIFXMVYPV-RPWUZVMVSA-N 415.599 4.889 0 50 HJAA O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2ccccc2)c(Br)c1 5046843 DLPSCFZMDXUUJC-UHFFFAOYSA-N 409.283 4.883 0 50 HJAA Cc1cc(C)cc(N([C@H](C)C(=O)Nc2c(C)cccc2C(C)C)S(C)(=O)=O)c1 5051394 KEBYWWOPLASTGT-GOSISDBHSA-N 402.560 4.528 0 50 HJAA O=C(NCc1ccc2c(c1)CCN2C(=O)c1ccc(Cl)cc1)c1cccc(F)c1 8602036 WJFGRTMRTUWMGC-UHFFFAOYSA-N 408.860 4.612 0 50 HJAA CC(=O)c1ccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)C2=CCCC2)O3)s1 11840402 ZHLTXKPFELEYKR-INIZCTEOSA-N 401.915 4.801 0 50 HJAA CCOCCCNC1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)CC1 11909975 YIWAIYHUPVRVHT-UHFFFAOYSA-N 415.965 4.577 0 50 HJAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)[C@@H]2CC23CCCC3)CC1 12612661 UTMQKGVUKMQXMD-IBGZPJMESA-N 403.950 4.635 0 50 HJAA Cc1cc(F)ccc1NC(=O)CC[C@H]1CCCN(Cc2ccc3c(c2)OCCO3)C1 12707720 XFFFXELYADMYKK-GOSISDBHSA-N 412.505 4.536 0 50 HJAA CC(C)Oc1cccc(C(=O)[C@@H]2CCCN(Cc3nc(-c4ccccc4)no3)C2)c1 14972303 LZKVMVJNJDTMRS-HXUWFJFHSA-N 405.498 4.619 0 50 HJAA CSCc1ccc(C(=O)N2CCC[C@@H](C(=O)c3ccc(C(F)(F)F)cc3)C2)o1 14980838 CVJIEVCEZGRALZ-CQSZACIVSA-N 411.445 4.897 0 50 HJAA O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3ccc(F)cc3F)N3CCC[C@@]123 15063447 VOWUDPHMXDOUDY-LVWPNOBMSA-N 402.872 4.556 0 50 HJAA O=C(c1nc2ccccn2c1CNCC1(c2ccccc2)CCCCC1)N1CCCC1 15075334 VZMNFSCNSZYOKB-UHFFFAOYSA-N 416.569 4.562 0 50 HJAA Cc1c[nH]c(CN(C)C(=O)c2ccc3oc(-c4ccc(C(F)(F)F)cc4)nc3c2)n1 15076825 GWKWWXOJZIXWKR-UHFFFAOYSA-N 414.387 4.817 0 50 HJAA C[C@@H](NC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1)c1ccc(-n2cccc2)cc1 20616168 WTMWDARWYMPCAH-GFCCVEGCSA-N 418.444 4.935 0 50 HJAA Cc1ccc(-c2cccc3ccc(N4CCN(C(=O)c5cccn5C)CC4)nc23)cc1 24894512 FVECUIBFSIGMNJ-UHFFFAOYSA-N 410.521 4.511 0 50 HJAA COC(=O)[C@H](Cc1cccc(C)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 97756874 VIFMIFWMZHBJMY-DEOSSOPVSA-N 415.489 4.618 0 50 HJAA O=C1[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1ccccn1 169693207 NJISHQWUFSGDBB-OTLGMJNYSA-N 404.469 4.505 0 50 HJAA Cn1cc(NC(=O)c2[nH]ccc2-c2c(Cl)cccc2Cl)c(C(F)(F)F)n1 442639948 VQUFTKZRWNNBNL-UHFFFAOYSA-N 403.191 4.993 0 50 HJAA CC(C)c1c(NC(=O)c2ccc3c(Br)cnn3c2)cnn1-c1ccccc1 1448961538 HVQSYDATSWLCHB-UHFFFAOYSA-N 424.302 4.658 0 50 HJAA COc1ccc2cc(-c3oc4c(c3CC(=O)O)c(=O)n(C)c3ccccc43)ccc2c1 1857526633 QBCRYBQGZLIJCA-UHFFFAOYSA-N 413.429 4.741 0 50 HJAA O=C(Cc1ccccc1)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1 980422 IFJALJAPXXEMTB-UHFFFAOYSA-N 423.925 4.648 0 50 HJAA O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1CC(c2cccc(Br)c2)=NO1 1126270 JILBCMKUFQWNDL-HNNXBMFYSA-N 413.193 4.600 0 50 HJAA CCOc1ccc(C(=O)NC(=S)Nc2ccccc2Cl)cc1Br 1172963 FCWOCSMJEZLFLP-UHFFFAOYSA-N 413.724 4.628 0 50 HJAA CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccc(Cl)c(Cl)c2)NC(=S)N1 1188945 FNQOEXBAMFNSSG-MRXNPFEDSA-N 410.301 4.564 0 50 HJAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2cccc(Cl)c2)CC1 4459628 RUMDUZKXHKJOMD-ZDUSSCGKSA-N 413.732 4.763 0 50 HJAA CC[C@@H](C)CC(=O)NCc1nc(-c2ccccc2NC(=O)Cc2ccccc2)oc1C 12100219 RYRKAHUEZQNHQS-QGZVFWFLSA-N 419.525 4.884 0 50 HJAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)/C=C/c2ccccn2)CC1 12439496 JNFCSWVYFBRNRV-VAWYXSNFSA-N 421.585 4.500 0 50 HJAA COc1cc(CN2CCC[C@H](CCC(=O)NCc3ccccc3Cl)C2)ccc1F 15070339 RLJJAHOLCUPTLB-QGZVFWFLSA-N 418.940 4.796 0 50 HJAA CCCC[C@H]1CN(c2cccc(-c3ccccc3)c2)C(=O)CN1C(=O)c1cccn1C 82115206 WNHGQKSVQUFMBD-QHCPKHFHSA-N 415.537 4.740 0 50 HJAA Cc1c(Br)ccc(N2C(=O)[C@@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)c1C 239174295 PSNSRACEUKDZNJ-RCCFBDPRSA-N 412.327 5.139 0 50 HJAA COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1[C@H]2[C@H]2O[C@H]1c1ccccc12 254304777 QYDMDDZUYMHXQJ-HXFZERJQSA-N 408.108 4.706 0 50 HJAA CC(C)Cn1nc(-c2ccc(OCc3ccccc3)cc2)nc1[C@H]1C[C@](F)(CO)C1 1875348471 RXORFIFOTKXSDL-RZJSWYKGSA-N 409.505 4.758 0 50 HJAA O=S(=O)(c1c(Cl)ccc2ccccc12)N(C[C@H]1Cc2ccccc2O1)C1CC1 1875355038 YBFLQYTXDNBJSX-GOSISDBHSA-N 413.926 4.650 0 50 HJAA O=C(C1CCN(Cc2ccccc2C(F)(F)F)CC1)N1CCCc2ccccc21 1875387245 XAUQWWPXQJHVGU-UHFFFAOYSA-N 402.460 4.897 0 50 HJAA CC(C)OC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl 848574 VPGIVLTTYFWZRB-UHFFFAOYSA-N 401.747 4.773 0 50 HJAA CC(C)OC(=O)[C@@H](C)Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 950719 OTZPGOPXAWXEIK-CYBMUJFWSA-N 402.830 4.958 0 50 HJAA biogenic Cc1ccc(OCCn2c(CCNC(=O)C3CCCCC3)nc3ccccc32)cc1 4384987 YMBZFKXYDBFYTC-UHFFFAOYSA-N 405.542 4.663 0 50 HJAA aggregator O=C(Cn1ccc2ccc(Cl)cc2c1=O)Nc1ccccc1Cc1ccccc1 4542440 JVNIJQOPCSZKGV-UHFFFAOYSA-N 402.881 4.884 0 50 HJAA CC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC[C@@H](O)CN3CCC(C)CC3)cc12 5119996 VQTTYOMVGGIXHU-QFIPXVFZSA-N 420.553 4.613 0 50 HJAA CCN(Cc1ccccc1)C(=O)CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1 11839105 HAWUJDSUQJPBTA-MHZLTWQESA-N 414.549 4.860 0 50 HJAA COc1ccc(CCN2CCC(CN(C)C(=O)c3ccc(Cl)cc3F)CC2)cc1 12385186 IJWSSJLBNOBZKU-UHFFFAOYSA-N 418.940 4.514 0 50 HJAA CCOCCCNC(=O)c1sc2ncnc(N[C@H]3CCCc4ccccc43)c2c1C 14986380 GZMJVSCTYPGWFJ-SFHVURJKSA-N 424.570 4.646 0 50 HJAA Cc1ccc(C(=O)N2CCCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)CC2)cc1C 169755637 PDHKLDGECKFQLR-UHFFFAOYSA-N 408.933 4.699 0 50 HJAA CCCC[Sn](CCCC)(CCCC)c1cccn2ncnc12 169919234 XDWNLVZJFSXJMO-UHFFFAOYSA-N 408.178 4.785 0 50 HJAA O=C(N[C@@H]1CC2(CCC2)Oc2ccccc21)N1C[C@H](c2ccccc2)[C@@H]2COCC[C@H]21 806955443 RZYZEVLHPDHRBK-KAOXLYBCSA-N 418.537 4.647 0 50 HJAA C[C@@H](CNC(=O)c1cc(-c2ccccc2)nc2ccccc12)N1C[C@H](C)C[C@@H](C)C1 1775964792 DHRREHWOARMXKO-AQNXPRMDSA-N 401.554 4.998 0 50 HJAA CN(C)c1nccc(CN(Cc2ccc(-c3ccccc3C(F)(F)F)o2)C2CC2)n1 1875334318 JNEMAVBNZKMYFD-UHFFFAOYSA-N 416.447 4.986 0 50 HJAA Cc1cccc2c(N3CCC4(CC3)C[C@@H]4c3nnc(-c4cccc(F)c4)o3)ncnc12 2325744090 KVADFTYEHOMHQF-LJQANCHMSA-N 415.472 4.901 0 50 HJAA CC[C@@H](CO)N(Cc1ccccc1)C(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1 2325745109 YIJNLFWCNCXSHO-KONDSOJQSA-N 420.484 4.826 0 50 HJAA NC(=O)c1c(NC(=O)C(c2ccccc2)c2ccccc2)sc2c1CCCCC2 994803 WNZOKTWACFWJRM-UHFFFAOYSA-N 404.535 4.887 0 50 HJAA COc1ccc(/C=C/C(=O)Nc2c(C)nn(Cc3ccc(C)cc3)c2C)cc1OC 1000940 YIHAJHVLMSAJLR-ACCUITESSA-N 405.498 4.526 0 50 HJAA C[C@@H](NC(=O)c1ccccc1NC(=O)COc1ccc(Cl)cc1)c1ccccc1 1145106 PGGOKIYNVFQEDZ-MRXNPFEDSA-N 408.885 4.849 0 50 HJAA Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1 1145694 DUAVABZWKVNOOJ-UHFFFAOYSA-N 413.732 4.683 0 50 HJAA COC(=O)c1ccc([C@@H]2[C@H](Oc3ccccc3)C(=O)N2c2cccc(Cl)c2)cc1 1170471 ACCYYIILDZWEFN-RTWAWAEBSA-N 407.853 4.662 0 50 HJAA CCOc1ccc([C@@H](NC(=O)c2ccccc2F)c2ccc(OC)c(OC)c2)cc1 1302590 NAGBYDFTDZWJRG-HSZRJFAPSA-N 409.457 4.761 0 50 HJAA Cc1nn2c(COc3ccc(NC(=O)C4CCCCC4)cc3)nnc2c2ccccc12 2203227 AHMGBOBJCISMJW-UHFFFAOYSA-N 415.497 4.684 0 50 HJAA CCn1nccc1CN(C)C(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1 2795587 FBSHLRIFIBDGRO-UHFFFAOYSA-N 408.285 4.654 0 50 HJAA O=C(NC[C@H]1CCCN(C(=O)CCc2ccco2)C1)c1ccc(-c2ccccc2)cc1 12836526 SUEVWOXCEOMJPS-HXUWFJFHSA-N 416.521 4.548 0 50 HJAA Cc1n[nH]c(C)c1CNCc1cn(-c2ccc(F)cc2)nc1-c1ccccc1Cl 15069086 DMZMQWKKSZYRMS-UHFFFAOYSA-N 409.896 4.962 0 50 HJAA CC(=O)Nc1cc(CNC[C@@H](C)c2ccccc2)cc(C(=O)Nc2ccccc2F)c1 20452982 HPUJBOWJFXMPCY-QGZVFWFLSA-N 419.500 4.930 0 50 HJAA O=C(CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1)N1C[C@H]2CCC[C@@H]1C2 59396746 IBEZFWOEWWAICX-SIKLNZKXSA-N 401.510 4.661 0 50 HJAA CN=[S@@](=O)(C[C@]1(O)CCC[C@]2(CCCS2)[C@@]12CCCS2)c1ccccc1 101142291 MQDKVINODNIUNZ-YKFMDHBFSA-N 411.658 4.590 0 50 HJAA Cc1cccc2cc(CNCc3ccc(Cl)cc3)c(N3CCN4CCC[C@H]4C3)nc12 244691993 JMQMKTWKSWIYPP-QHCPKHFHSA-N 420.988 4.771 0 50 HJAA COc1cccc(-c2cnc([C@H]3CCCN3C(=O)/C=C/c3ccc4[nH]ccc4c3)[nH]2)c1 1875254885 UYKXMGAKGZNNQD-YIEPXFBBSA-N 412.493 4.944 0 50 HJAA COc1cc(S(=O)(=O)Oc2c(Cl)cc(Cl)c3cccnc23)c(C)cc1C 1875318004 AATSZDHFYUYDKN-UHFFFAOYSA-N 412.294 4.935 0 50 HJAA C[C@]1(C(=O)Nc2ccc(-c3ccnc4ccccc34)cc2)Oc2ccccc2NC1=O 2325823862 GIVGEBVJAAAHEB-RUZDIDTESA-N 409.445 4.630 0 50 HJAA C=CC(=O)Nc1ccc(C(=O)N2CCC[C@H]2c2ccc(Br)s2)cc1 2325883627 UOICPQQGOIMEMD-AWEZNQCLSA-N 405.317 4.612 0 50 HJAA Cc1ccccc1NC(=O)c1ccc(CSc2nnnn2-c2ccccc2)cc1 1079637 RRZKNZIRTBZLTI-UHFFFAOYSA-N 401.495 4.515 0 50 HJAA Cc1ccc(S(=O)(=O)Nc2ccc(OC(=O)c3ccc(Cl)cc3)cc2)c(C)c1 1190822 XJUJSRDWNDFQDU-UHFFFAOYSA-N 415.898 4.977 0 50 HJAA Cc1c(C(=O)OC[C@H]2CCCO2)[nH]c2c1C(=O)C[C@H](c1ccc(C(C)(C)C)cc1)C2 2469511 QZDSLJLBKUSOLW-IEBWSBKVSA-N 409.526 4.869 0 50 HJAA CC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)Nc1nnc(-c2cccnc2)s1 2783163 CEVDFRRYAZBTDF-ZDUSSCGKSA-N 409.298 4.703 0 50 HJAA Cc1ccc(OCn2ccc(C(=O)Nc3ccc(Br)cc3F)n2)c(C)c1 2796312 PQFVCJHELBNASV-UHFFFAOYSA-N 418.266 4.690 0 50 HJAA CCCCOc1ccc(OCCCC)c2c1NC1(N2)C(=O)N(C(C)=O)c2ccccc21 4057159 UGZHOKRYRPLXOZ-UHFFFAOYSA-N 423.513 4.628 0 50 HJAA COc1cc2c(cc1NC(=O)c1cc(OC)c(OC)cc1OC)oc1ccccc12 4476253 FFHPAKJABGWKES-UHFFFAOYSA-N 407.422 4.873 0 50 HJAA CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccc(Cl)cc2)n2c(nc3ccccc32)N1 4786895 SRKHYPOWZRNXIW-OAQYLSRUSA-N 406.917 4.991 0 50 HJAA Cc1c(Cl)cccc1N(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1 4978129 VDUXXDQAJBFISC-UHFFFAOYSA-N 415.898 4.742 0 50 HJAA Cc1ccccc1-c1cn[nH]c1[C@@H]1CCCN(C(=O)c2cnn(-c3ccccc3)c2)C1 12150886 KSOAPYBACRNYQR-LJQANCHMSA-N 411.509 4.591 0 50 HJAA Cc1ccccc1CN1CC[C@@H](N(C)Cc2cc(-c3ccccc3)on2)CCC1=O 14973793 RVJIDWZPIQLNIU-QHCPKHFHSA-N 403.526 4.663 0 50 HJAA COc1ccc2ccc(OCc3nc(C(=O)N(C)[C@H](C)c4cccnc4)co3)cc2c1 67833405 UTKKUGSBRBENGF-MRXNPFEDSA-N 417.465 4.644 0 50 HJAA Cc1ccc(CN2CC[C@H](N(C)[C@H](C)c3cc(-c4ccccc4)n[nH]3)CCC2=O)cc1 825175538 YGMCGJPUABOFKX-NFBKMPQASA-N 416.569 4.959 0 50 HJAA Cn1cc(C(F)F)c(CNc2nc(-c3cccc(Cl)c3)nc3c2CCCC3)n1 1458544320 IFAUODNIABHAQX-UHFFFAOYSA-N 403.864 4.959 0 50 HJAA Cc1cc(C(=O)NCc2ccc(-c3cc[nH]n3)cc2)ccc1NC(=O)c1cccs1 2325707206 XBJTZXCKSIEVLM-UHFFFAOYSA-N 416.506 4.629 0 50 HJAA O=C(c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl)N1CCCCC1 655467 WUXPNULLVNWTND-UHFFFAOYSA-N 414.840 4.756 0 50 HJAA COc1ccc(C(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc1 731948 OFQUFWDHMLBEBF-UHFFFAOYSA-N 420.534 4.818 0 50 HJAA COC(=O)c1ccccc1NC(=O)c1cccc(NC(=O)CCc2ccccc2)c1C 1060038 MTNUTOFPPRBMES-UHFFFAOYSA-N 416.477 4.605 0 50 HJAA CCSc1nnc2c(n1)O[C@@H](c1ccccc1Cl)N(C(C)=O)c1ccccc1-2 1159764 HKJUDVZUDMCGFG-IBGZPJMESA-N 412.902 4.748 0 50 HJAA Cc1nn(Cc2ccccc2F)c(C)c1NS(=O)(=O)c1ccc2ccccc2c1 2782447 NWPGENHLHMKFSJ-UHFFFAOYSA-N 409.486 4.641 0 50 HJAA COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2ccc(C)cc2)cc1 2876618 GGHBUDNBRZCAIP-UHFFFAOYSA-N 406.507 4.987 0 50 HJAA COC(=O)c1ccccc1NC(=O)c1ccc(-c2ccc(Br)cc2)o1 2982603 PSCFGEZRGDHAIB-UHFFFAOYSA-N 400.228 4.748 0 50 HJAA Cc1ncsc1CCN(C)C(=O)c1ccc2oc(CCc3ccccc3)nc2c1 12298463 YERJROPEFOKXGD-UHFFFAOYSA-N 405.523 4.693 0 50 HJAA CC[C@@H](NC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)c1ccc(C)cc1 12430743 MUUATOPYJHAVDI-XMMPIXPASA-N 420.553 4.656 0 50 HJAA COc1ccc(/C=C/CN(CC2CCN(C3CCCC3)CC2)C[C@H]2CCCO2)cc1 12717881 JPDIPBAJHCLZKU-CKUSHTOWSA-N 412.618 4.844 0 50 HJAA CCn1cc(CNc2nc(C)c(-c3ccn(Cc4ccc(F)cc4)n3)s2)c(C)n1 14971806 CZAJDTVHPGSSNZ-UHFFFAOYSA-N 410.522 4.639 0 50 HJAA CC(=O)Nc1ccc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2ccccn2)s1 23310558 XFPJIZFSFDPUIG-HSZRJFAPSA-N 402.523 4.731 0 50 HJAA C[C@H](CNC(=O)C1CCCCC1)Oc1cccc(CN(C)Cc2cccs2)c1 55326572 LFQAIFKTKDXZKN-GOSISDBHSA-N 400.588 4.844 0 50 HJAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(Cl)cc2)cc1OC 239358355 NCAORIQGIQUYGN-RDPSFJRHSA-N 420.896 5.600 0 50 HJAA O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2)N1CCCc2ccccc21 865854 QNXQADFILAGJGE-RDTXWAMCSA-N 416.403 4.729 0 50 HJAA Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2C)cc1 882103 BZZVEIFSRDIFMP-UHFFFAOYSA-N 402.479 4.633 0 50 HJAA Cc1nn2c(CN(C(=O)c3ccc(F)cc3)c3ccccc3)nnc2c2ccccc12 1431618 XANGCOYNJTYRSF-UHFFFAOYSA-N 411.440 4.572 0 50 HJAA Cc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=N3)cc1 2256568 SCNMAJFBWPLJQU-ZEQRLZLVSA-N 410.452 4.938 0 50 HJAA CCCOC(=O)c1cccc(NC(=O)/C=C/c2ccc(OC)c(Br)c2)c1 4039285 MLBYAULCBNMRIQ-CSKARUKUSA-N 418.287 4.676 0 50 HJAA Cc1cccc(NC(=O)[C@H](CC(C)C)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1 4724886 TVHZSVCXUGZIPR-SFHVURJKSA-N 419.308 4.951 0 50 HJAA CCCSc1nnc2c(n1)O[C@H](c1c[nH]nc1-c1ccccc1)Nc1ccccc1-2 5102495 HUDYQCCKBBOOMK-HXUWFJFHSA-N 416.510 4.934 0 50 HJAA Cn1cc(CNCC[C@H]2CCN(Cc3ccccc3)C2)c(-c2cccc(Cl)c2)n1 11661050 HSOROACMRGDLGN-FQEVSTJZSA-N 408.977 4.742 0 50 HJAA COc1cccc2c1OCC(CN[C@H]1CCCc3c1cnn3-c1cc(F)cc(F)c1)=C2 11753575 BPDYYZWDSJYMAJ-NRFANRHFSA-N 423.463 4.602 0 50 HJAA O=C(c1cn(Cc2ccc(Cl)cc2)nn1)N1CCCC[C@@H]1CCc1ccccc1 12703141 OZIVSAYIOXKBNW-OAQYLSRUSA-N 408.933 4.607 0 50 HJAA O=C1C=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C2(CCCCC2)O1 19594273 NVNMYIHJBXFZPI-UHFFFAOYSA-N 402.538 4.537 0 50 HJAA CCOC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1CN[C@H](C)c1ccco1 20363195 DQTIAQGUPGNURV-OAHLLOKOSA-N 422.510 4.616 0 50 HJAA O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1C[C@@H]2C[C@H]3C[C@H]1C[C@H](C3)C2 101748351 CDVWIDRJWYHNOE-NAMSHAPFSA-N 404.869 4.697 0 50 HJAA O=C(CN1CCC[C@H]1c1cccs1)N1CCC[C@H](c2nc3ccccc3s2)C1 230004752 WKPACDBSEVPPRR-WMZOPIPTSA-N 411.596 4.901 0 50 HJAA C[C@H](Sc1nncn1CC(F)(F)F)c1cccc(NC(=O)c2ccccc2)c1 497779158 VRQYSELOBJBNAM-ZDUSSCGKSA-N 406.433 4.946 0 50 HJAA O=C(NC[C@@H](O)c1cccc(C(F)(F)F)c1)c1cc(-c2ccccn2)ccc1Cl 755179643 SKPLLCXBOGTLPI-LJQANCHMSA-N 420.818 4.884 0 50 HJAA CN(CCCCN(C)CC1=Cc2ccccc2OC1)CC1=Cc2ccccc2OC1 2325720904 VBSJAFBYAAUCBY-UHFFFAOYSA-N 404.554 4.582 0 50 HJAA CSc1nnc2c(n1)O[C@H](c1ccccc1)Nc1ccc(Br)cc1-2 683318 QNRKQMLFSDYJBC-OAHLLOKOSA-N 401.289 4.526 0 50 HJAA O=C(NCc1cccs1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1cccs1)N2 865723 SMUFMZHVCHKPHV-RISCZKNCSA-N 412.462 4.596 0 50 HJAA Cc1sc2ncn(CC(=O)NC3CCCCC3)c(=O)c2c1-c1ccc(Cl)cc1 959705 GQAUKQWJLBPMDY-UHFFFAOYSA-N 415.946 4.536 0 50 HJAA O=C(Nc1cccc(Br)c1)C1CCN(C(=O)c2ccccc2Cl)CC1 1158195 QBSIKTKFAALOQI-UHFFFAOYSA-N 421.722 4.593 0 50 HJAA CCOc1cc(C)c(S(=O)(=O)NCCc2c(C)[nH]c3c(Cl)cccc23)cc1C 1424316 QRSRMHRKDPKHLO-UHFFFAOYSA-N 420.962 4.666 0 50 HJAA CN(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)NC12CC3CC(CC(C3)C1)C2 11910938 STBPVAHMSSSTRF-UHFFFAOYSA-N 418.581 4.879 0 50 HJAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1)C1CCN([C@@H]2CCSC2)CC1 12034222 DNSTVENCJDZHOE-RTWAWAEBSA-N 414.640 4.649 0 50 HJAA CC(C)Oc1cccc(C(=O)[C@H]2CCCN(Cc3nc(-c4ccccc4)no3)C2)c1 14972308 LZKVMVJNJDTMRS-FQEVSTJZSA-N 405.498 4.619 0 50 HJAA Cc1nn(CCCNC(=O)C23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)c(C)c1Br 18126390 YFMLCRSAVWJEAT-SHYIKFMPSA-N 422.411 4.765 0 50 HJAA O=c1c2c3c(sc2[nH]c(=S)n1-c1ccccc1)CN(Cc1ccccc1)CC3 19758881 AEOPUZZXDZCHSK-UHFFFAOYSA-N 405.548 4.668 0 50 HJAA CC(C)N1C(=O)/C(=C/c2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21 31829104 JQVDKZGPMNGDQC-LTGZKZEYSA-N 407.473 4.681 0 50 HJAA CCCC[C@@H]1CN(c2cccc(-c3ccccc3)c2)C(=O)CN1C(=O)c1cccn1C 82115202 WNHGQKSVQUFMBD-HSZRJFAPSA-N 415.537 4.740 0 50 HJAA Cc1cc(-c2cc(S(=O)(=O)N[C@H](CC(C)(C)C)c3cccnc3)c(C)s2)on1 825300592 MJEVAMSNNZQPAL-MRXNPFEDSA-N 419.572 4.871 0 50 HJAA Fc1ccc(-c2csc(-c3nccn3C3CCN(C[C@@H]4CCCO4)CC3)n2)cc1 1857688099 UEPLENNIXFKGBR-IBGZPJMESA-N 412.534 4.629 0 50 HJAA CC(C)(C)[C@H](Cn1ccnc1)NC(=O)Nc1ccc(OCc2ccco2)c(Cl)c1 2325729838 ZRMFAZGVCQTDBG-IBGZPJMESA-N 416.909 4.945 0 50 HJAA CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)c1ccccc1 892304 OWJCBUDAZCWXDD-UHFFFAOYSA-N 404.466 4.989 0 50 HJAA Cc1sc2ncn(CC(=O)Nc3ccc(Oc4ccccc4)cc3)c(=O)c2c1C 935945 ANTYFJWZXBQYLQ-UHFFFAOYSA-N 405.479 4.506 0 50 HJAA CCc1cc(C(=O)OC)c(NC(=O)c2c(-c3ccccc3Cl)noc2C)s1 1052073 ZZKZEEMBWZZUFO-UHFFFAOYSA-N 404.875 4.966 0 50 HJAA CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1nnc(SCc2ccc(F)cc2)s1 1062954 FORWQXARMRTJGX-MRXNPFEDSA-N 421.494 4.905 0 50 HJAA CCOC(=O)c1cccc(COC(=O)c2cccc(NC(=O)c3cccc(C)c3)c2)c1 1116143 UZUVORWVQBGRJJ-UHFFFAOYSA-N 417.461 4.781 0 50 HJAA Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccs2)cc1 2970682 PKALNAWCDHCVOB-UHFFFAOYSA-N 421.547 4.546 0 50 HJAA COc1ccccc1N1CCN(C2CCN(Cc3cccc4ccccc34)CC2)CC1 4109092 IGRPYBYIVBGXDJ-UHFFFAOYSA-N 415.581 4.635 0 50 HJAA CCOc1ccc([C@H]2CC(c3c(C)cc(C)[nH]c3=O)=NN2c2ccccc2F)cc1 4626025 NDJYLCZZDJHMCF-JOCHJYFZSA-N 405.473 4.885 0 50 HJAA COc1cccc(-n2cc(C(=O)OCc3ccc(F)c(F)c3)c3ccccc3c2=O)c1 8600310 BZMYRLVGEFGYND-UHFFFAOYSA-N 421.399 4.635 0 50 HJAA C[C@@]1(C(=O)NC2CCCCC2)Cc2ccccc2C(=O)N1Cc1ccccc1Cl 8609983 KTLJXSZSKKINRU-DEOSSOPVSA-N 410.945 4.746 0 50 HJAA COc1cccc(-c2ccc(NC(=O)[C@@H]3CCCN(C(=O)C4CCCC4)C3)cc2)c1 12440436 WWIMNAFAFHCLJG-OAQYLSRUSA-N 406.526 4.730 0 50 HJAA COc1ccc(-n2ncc([C@H](C)NCc3cccc(-n4nc(C)cc4C)c3)c2C)cc1 12718223 JURMFKDBEIHQRJ-IBGZPJMESA-N 415.541 4.843 0 50 HJAA CC(C)c1cc(C(=O)Nc2ccccc2)c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)s1 17089211 HVBOIAVSULWUQH-HZPDHXFCSA-N 412.511 4.729 0 50 HJAA CCOc1ccc(CN2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc1 19790152 RAMRQGODRLZYDI-UHFFFAOYSA-N 414.549 4.562 0 50 HJAA CCN1C(=O)/C(=C/c2nc3ccccc3c(=O)n2-c2ccc(C)cc2)c2ccccc21 31829106 PUNQTZWMAFMSOJ-LTGZKZEYSA-N 407.473 4.601 0 50 HJAA Cc1noc(C)c1[C@@H]1CCCN1C(=O)c1cc(-c2ccc(Br)cc2)on1 33269805 XJRDAZAYGMOATI-INIZCTEOSA-N 416.275 4.686 0 50 HJAA CSc1ccc(-c2noc(-c3nnn4c3CO[C@H](c3ccc(C)cc3C)C4)n2)cc1 169758514 XEQHAWSUQRYQIU-IBGZPJMESA-N 419.510 4.605 0 50 HJAA O=C(CCc1c[nH]c2ccccc12)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21 253415182 ZXJAOWMVDHPZJN-VKZLBCMESA-N 403.570 4.522 0 50 HJAA biogenic CC1CCN(c2nnc(SCc3cnc4ccccc4c3)n2C[C@@H]2CCCO2)CC1 253420111 MEQDNIJKWRPGSQ-FQEVSTJZSA-N 423.586 4.534 0 50 HJAA Nc1nnc(CNc2nc(-c3cccs3)nc3scc(-c4ccccc4)c23)o1 253431847 XQVZENRSLBIFRO-UHFFFAOYSA-N 406.496 4.664 0 50 HJAA Cc1nccn1CC[C@@H]1CCCCN1C(=O)c1ccc(N2Cc3ccccc3C2)cc1 952988337 RACZFAPARGYWJI-VWLOTQADSA-N 414.553 4.797 0 50 HJAA COc1cc(CC(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 1857779933 BERAGMWQDBWPJR-UHFFFAOYSA-N 403.434 4.683 0 50 HJAA CC(C)[C@@H]1CCc2nc(O)c(C(=O)N[C@@H](C)c3ncc(-c4ccccc4)o3)cc2C1 1875311025 KAZDKQDLFKAGJS-DOTOQJQBSA-N 405.498 4.694 0 50 HJAA CC(C)(C)c1cc(NS(=O)(=O)c2cc3ccccc3s2)n(-c2ccccn2)n1 2325841611 BGMJGTKHFQUBTQ-UHFFFAOYSA-N 412.540 4.580 0 50 HJAA Cc1ccc(SCC(=O)Nc2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)cc1 1122280 XUJJANZSQWWJIU-UHFFFAOYSA-N 402.475 4.526 0 50 HJAA O=C(Nc1ccc(F)cc1)[C@@H]1CC=CC[C@H]1C(=O)OCC(Cl)=C(Cl)Cl 1233705 NWOUSTDTERBBFI-CHWSQXEVSA-N 406.668 4.775 0 50 HJAA CCOC(=O)c1c(NC(=S)Nc2ccc(OC)cc2)sc2c1CC(C)(C)OC2 5091853 APCJEFXNTWWSAQ-UHFFFAOYSA-N 420.556 4.594 0 50 HJAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C2CCSCC2)CC1 12453282 KEYJBRKKSLCQDP-UHFFFAOYSA-N 415.521 4.789 0 50 HJAA O=C(Cc1cccs1)NCc1nc(NCCCc2ccccc2)c2ccccc2n1 19782251 BFEGCEPPABXWNC-UHFFFAOYSA-N 416.550 4.595 0 50 HJAA C[C@@H](C(=O)Nc1ccccc1Cl)n1ccc(C(=O)Nc2ccccc2Cl)n1 20617009 LWULKJGLYHMTPU-LBPRGKRZSA-N 403.269 4.642 0 50 HJAA Cc1ccc(-c2nnc(SCC(=O)NC3CCCCC3)n2-c2ccccc2)cc1 51428595 PXWOCXSNHYDSHC-UHFFFAOYSA-N 406.555 4.784 0 50 HJAA CC(C)N(Cc1ccccc1)Cc1nnc2cc(-c3nc(-c4ccccc4)no3)ccn12 169777104 DWNGWHSNCSCYDA-UHFFFAOYSA-N 424.508 4.857 0 50 HJAA O=C(c1cc(Cc2ccccc2)ccc1O)N1CCC(C(F)(F)F)(C(F)(F)F)C1 170630138 LMVRSMIDYXFXBT-UHFFFAOYSA-N 417.349 4.940 0 50 HJAA Cc1ccc(N2C(=O)CC[C@H](C(=O)OC[C@H]3CCCCO3)[C@H]2c2cccs2)cc1 245225354 SXVNDXPNDWOTIV-DXIQSLLYSA-N 413.539 4.653 0 50 HJAA CC(C)n1nccc1[C@@H]1CC(=O)Oc2ccc3c(=O)c(-c4ccc(F)cc4)coc3c21 253413371 UPUQJWVBJHEPIN-KRWDZBQOSA-N 418.424 4.818 0 50 HJAA O=C(NC[C@@H]1Cc2cccc(-c3ccncc3)c2O1)[C@@H]1CCCc2c1[nH]c1ccccc21 299767596 IDRRUJVKXKBAHY-WMZHIEFXSA-N 423.516 4.770 0 50 HJAA O=C(NCC1(c2ccccc2)CCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1 431513377 UHASNOSBJLCSND-UHFFFAOYSA-N 401.388 4.607 0 50 HJAA CCc1ccc(-c2noc([C@H](C)NC(=O)c3cc(-c4ccc(F)c(F)c4)on3)n2)cc1 1775977183 WUIMSBISVOEQOU-LBPRGKRZSA-N 424.407 4.723 0 50 HJAA C[C@@H](NC(=O)CCC(=O)c1csc2ccccc12)c1ccc(-n2ccnc2)cc1 1875253385 VBVNTLBDROKSCM-MRXNPFEDSA-N 403.507 4.927 0 50 HJAA Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cc(C)cc3C)cc2)c1 673744 CTNWJAOUEULWOH-UHFFFAOYSA-N 408.523 4.973 0 50 HJAA CCOc1ccc(-c2nc3n(n2)C(=O)C[C@@H](c2ccc(F)cc2)S3)cc1OCC 952716 VVFPGWPRMUYCCW-SFHVURJKSA-N 413.474 4.759 0 50 HJAA COc1c(C)cccc1C(=O)NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1 1100024 XVLMWUWSAWEIQM-UHFFFAOYSA-N 417.943 4.907 0 50 HJAA CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)cc1 1141312 HIGJSYWGARQPLL-UHFFFAOYSA-N 416.499 4.601 0 50 HJAA CC(=O)c1ccc(O[C@H](NC(=O)c2cccc(C)c2)C(Cl)(Cl)Cl)cc1 1182004 AEBOQJVYJAQGOS-KRWDZBQOSA-N 400.689 4.703 0 50 HJAA COc1ccc(/C=C/C(=O)Nc2ccc(I)cc2Cl)cc1 1218180 LGBJJXCYDJEKGI-RUDMXATFSA-N 413.642 4.605 0 50 HJAA CN(C)c1ccc(NC(=O)CSc2nnc(SCc3ccccc3)s2)cc1 1474802 JEISZXDDDPBAFU-UHFFFAOYSA-N 416.597 4.627 0 50 HJAA CCCOc1ccc(C(=O)Nc2cc(C)c(I)cc2C)cc1 2851663 RYNDLWAUGGIVHO-UHFFFAOYSA-N 409.267 4.949 0 50 HJAA CCCCCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 2880977 APEZDBVELMOSOC-UHFFFAOYSA-N 408.951 4.678 0 50 HJAA COc1ccccc1NC(=O)COc1ccc2oc(-c3ccc(C)cc3)cc(=O)c2c1 4821088 LDJUKNBDBIAGNV-UHFFFAOYSA-N 415.445 4.795 0 50 HJAA C[C@H](CNC(=O)CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)c1ccccc1 12099148 DABTXOWXAYYZIS-NFQMXDRXSA-N 414.549 4.731 0 50 HJAA O=C(O)C(NC(=O)c1ccccc1)=C1C=C(c2ccccc2)OC(c2ccccc2)=C1 13574490 RPCAEQHDNJJIMB-UHFFFAOYSA-N 409.441 4.868 0 50 HJAA Cc1ccc(-c2cc(C(=O)NC[C@@H](c3cccc(C(F)(F)F)c3)N(C)C)no2)cc1 238950201 XAOYVCVGDXNGTQ-IBGZPJMESA-N 417.431 4.702 0 50 HJAA COc1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@H](c2ccccc2)N3)cc1 239403236 RQVPWBZWWKETMY-ZYAQVELZSA-N 424.544 6.244 0 50 HJAA O=C1Cc2cc(CCCC(=O)N3C[C@H](c4ccccc4)[C@H]4CCCC[C@@H]43)ccc2N1 485584240 XKCUULRIPILLFV-AKFKNWHVSA-N 402.538 4.689 0 50 HJAA O=C(c1c[nH]c2ccccc12)[C@H](c1ccccc1)N1CCO[C@H](c2cccc(O)c2)C1 486135258 IDEXHQYATCRYMA-DQEYMECFSA-N 412.489 4.871 0 50 HJAA CC(C)(NCc1cnn(-c2ccc(C(F)(F)F)cc2)c1)c1ccc2c(c1)OCO2 2325719775 JEAFKKZWOVVDBD-UHFFFAOYSA-N 403.404 4.645 0 50 HJAA O=C(Nc1cccc(Oc2ncccn2)c1)c1ccnc(-c2ccc(Cl)cc2)n1 2325731985 KVAWFKRAJSRKLZ-UHFFFAOYSA-N 403.829 4.632 0 50 HJAA COc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1NC(=O)c1ccccc1Cl 809586 YEARTHFFODKZTK-UHFFFAOYSA-N 424.840 4.582 0 50 HJAA O=c1oc2ccc(Br)cc2cc1-c1nnc(-c2ccccc2Cl)o1 846022 MMZLPJKONCXMHQ-UHFFFAOYSA-N 403.619 4.926 0 50 HJAA Cc1cccc(-c2nc3c(c(SCC(=O)NCCc4ccccc4)n2)CCCC3)c1 1108417 ZPFSXYOUTKIJJT-UHFFFAOYSA-N 417.578 4.782 0 50 HJAA COc1cccc(-n2c(SC)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)c1 1811049 IOGYPZVQLUYWEV-UHFFFAOYSA-N 404.535 4.998 0 50 HJAA O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Br)cc1)C2(c1ccccc1)c1ccccc1 2976801 AQSINEGQWJAWBY-PMACEKPBSA-N 418.290 4.555 0 50 HJAA COc1ccc(-c2csc(NC(=O)CSc3nc(C)c(CC(C)C)[nH]3)n2)cc1 4625943 QZPQURWSASIOJS-UHFFFAOYSA-N 416.572 4.780 0 50 HJAA CCOC(=O)c1[nH]c2c(c1Cc1ccccc1)C(=O)C[C@@H](c1ccc(OC)cc1)C2 4912684 KIYJSGDNOURFEN-SFHVURJKSA-N 403.478 4.704 0 50 HJAA Cc1ccc(C)c(-c2n[nH]cc2CN2CCC[C@@](CO)(CCc3ccccc3)C2)c1 12300496 UWUNHZISZLSSSP-AREMUKBSSA-N 403.570 4.901 0 50 HJAA O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)[C@@H]1CCCN(Cc2ccco2)C1 12447501 AEIQEFCRIHIYPA-GOSISDBHSA-N 400.482 4.674 0 50 HJAA O=C(NC[C@H]1CCCN(Cc2ccccc2F)C1)C1(c2ccc(Cl)cc2)CC1 12704250 KEGGQGNUJCPVQY-QGZVFWFLSA-N 400.925 4.539 0 50 HJAA CC(C)c1ccc(CN2CCC3(CC[C@@H](CNC(=O)c4ccccc4)O3)CC2)cc1 14883820 AVGCGUBTKROARD-DEOSSOPVSA-N 406.570 4.754 0 50 HJAA C[C@@H]1CCN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccccc2)N3)[C@H](C)C1 239402960 RITNIPPOVKZPDM-DEICHXMPSA-N 406.452 4.804 0 50 HJAA Cc1ccc(-c2ccnn2C)cc1NC(=O)Nc1ccc(Oc2cccnc2)nc1 439423947 QEPFEJZCHXWEMN-UHFFFAOYSA-N 400.442 4.622 0 50 HJAA c1ccc(-c2noc([C@@H]3CCCN(Cc4cc(CN5CCCC5)cs4)C3)n2)cc1 829070317 OLYWVHQQONNFTA-HXUWFJFHSA-N 408.571 4.774 0 50 HJAA C[C@]1(c2ccc(C(F)(F)F)cc2)CCCN1C(=O)N[C@@H]1COCc2ccccc21 1470569582 INYXAHHQTDGYMA-TZIWHRDSSA-N 404.432 4.998 0 50 HJAA CCOC(=O)c1ccc(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1 704897 APRYCGREHFUOSY-UHFFFAOYSA-N 405.479 4.824 0 50 HJAA O=C(COC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)c1ccc(F)cc1 991868 RTPILFVFLXRHMG-UHFFFAOYSA-N 411.816 4.771 0 50 HJAA O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1ccccc1 1213136 XZTIPEJXNTWQCR-UHFFFAOYSA-N 415.474 4.638 0 50 HJAA CNS(=O)(=O)c1cc(-c2nnc(Nc3cccc(C)c3)c3ccccc23)ccc1C 2298547 KPQBFSDMCKLNCF-UHFFFAOYSA-N 418.522 4.565 0 50 HJAA CCCCOC(=O)c1c(N)n(-c2ccccc2OCC)c2nc3ccccc3nc12 2479153 PDHGFJLWYKFSMJ-UHFFFAOYSA-N 404.470 4.512 0 50 HJAA C/C=C/c1ccc(OCCOCCOc2cccc(Br)c2)c(OC)c1 4701970 KYENHSQPVRAECR-HWKANZROSA-N 407.304 4.965 0 50 HJAA CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)NC1CCCCC1 6682070 HRSUXXAMYBIAHP-UHFFFAOYSA-N 416.591 4.541 0 50 HJAA COc1ccc(CNCC[C@H]2CCC(=O)N2CC2(c3ccccc3)CCCC2)cc1 11999847 ILUGYPJKZBBVSQ-HSZRJFAPSA-N 406.570 4.678 0 50 HJAA CC(=O)c1ccccc1-c1ccc2c(c1)C[C@@H](CNC(=O)CSc1ccccc1)O2 12036600 AGRVIKHFZCXPBQ-FQEVSTJZSA-N 417.530 4.768 0 50 HJAA CN(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N[C@@H]1CCCc2ccccc21 12036680 UTBSTIYWDYLFGS-RUZDIDTESA-N 414.549 4.988 0 50 HJAA Cc1cc(C)n(CCC(=O)N2CCC(n3c(C4CCC4)nc4cc(F)ccc43)CC2)n1 12080203 IYRPHFSWRAUSDK-UHFFFAOYSA-N 423.536 4.510 0 50 HJAA O=C(CCc1nc2ccccc2s1)N[C@@H]1CCCN(c2nc3ccccc3s2)C1 12587532 WNTSTSIGYPLVND-OAHLLOKOSA-N 422.579 4.624 0 50 HJAA COc1ccc(-c2nc(CN3CCC[C@H](OCc4ccccc4)C3)c(C)o2)c(F)c1 12758639 BLLRYKVQKFYDPO-FQEVSTJZSA-N 410.489 4.979 0 50 HJAA Cc1noc(C)c1CCC(=O)N[C@@H]1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1 14953125 LPOMSZLVAGMEKI-JOCHJYFZSA-N 420.557 4.901 0 50 HJAA Cc1c(-c2ccc(F)cc2)[nH]c2ccc(CNC(=O)[C@H]3CC(=O)OC34CCCC4)cc12 82125376 QRFVTBDNEABGIB-HXUWFJFHSA-N 420.484 4.775 0 50 HJAA COc1ccc2c(C)c(C(=O)N(Cc3cnn(-c4ccccc4)c3)C3CC3)oc2c1 91943436 QJFUFEKCZWLOGF-UHFFFAOYSA-N 401.466 4.740 0 50 HJAA C[C@@H](N[C@H](c1ccc(F)cc1F)C(C)(C)C)c1ccc(S(=O)(=O)N(C)C)cc1 170670949 IRTMYABLTDOVAO-JLTOFOAXSA-N 410.530 4.653 0 50 HJAA O=C(N[C@@H]1CC2(CCC2)Oc2ccccc21)N1CCC[C@H]1C[C@H](O)c1ccccc1 757823512 FYPAMEXOQHTKAD-NNWRFLSQSA-N 406.526 4.731 0 50 HJAA C[C@@H](NC(=O)N1Cc2ccc(Br)cc2C1)c1cccc(N2CCCC2)c1 765293987 QSHZDMZUPFUEKC-OAHLLOKOSA-N 414.347 4.836 0 50 HJAA Cc1cc(=N[C@H]2C[C@@H](NC(=O)C3CC(C)(C)CC(C)(C)C3)C23CCC3)[nH]c(C2CC2)n1 1875338062 MXRLTVQWIWPVRZ-VQTJNVASSA-N 424.633 4.776 0 50 HJAA CC(C)c1sc(NC(=O)CCCCc2nc3ccccc3s2)nc1C(=O)O 1875352776 DLTMQVMZMJOUHA-UHFFFAOYSA-N 403.529 4.926 0 50 HJAA O=C(Nc1ccc(-c2cn[nH]c2)cc1)c1ccc(Cl)cc1NCCCn1cccn1 2325840084 OIHQIJTVEJDZON-UHFFFAOYSA-N 420.904 4.681 0 50 HJAA Oc1nc2cc(F)ccc2cc1Cn1cc(-c2cccc(NCc3ccco3)c2)nn1 2325860918 YYNCXYXRZAGLMK-UHFFFAOYSA-N 415.428 4.591 0 50 HJAA O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccccc1Cl 677780 INJREOUNBUMHSI-CQSZACIVSA-N 400.809 4.800 0 50 HJAA O=C(Nc1ccc(Cc2ccc(NC(=O)c3cccnc3)cc2)cc1)c1cccnc1 972476 HUGJATMBXUFGAM-UHFFFAOYSA-N 408.461 4.572 0 50 HJAA COc1ccc(N2C(=S)N(c3ccccc3)C(=O)/C2=C\c2ccccc2O)cc1 1127343 IVYVWQCBICHWIK-HMMYKYKNSA-N 402.475 4.580 0 50 HJAA CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nc2sc(C)c(C)c2c1=O 2265231 XWCZAKHDPORWGG-UHFFFAOYSA-N 421.975 4.787 0 50 HJAA O=C(COc1ccc(F)cc1)Nc1nnc(SC/C=C/c2ccccc2)s1 2870640 XIIOURGPHXXMQM-QPJJXVBHSA-N 401.488 4.500 0 50 HJAA Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2C)c1 2883001 XFYOZWIACBCJKV-UHFFFAOYSA-N 416.449 4.635 0 50 HJAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(Br)ccc1OC(F)F 6828699 SDFOUAOOGAYCGK-UHFFFAOYSA-N 414.290 4.997 0 50 HJAA O=C(c1ccc(C(F)(F)F)cc1)[C@H]1CCCN(C(=O)Nc2ccc3c(c2)OCO3)C1 11709038 OUMWDODHQQFTBC-AWEZNQCLSA-N 420.387 4.561 0 50 HJAA CC(C)Oc1cccc(C(=O)[C@H]2CCCN(Cc3cccn3-c3nccs3)C2)c1 12386377 ZHBVDSLPFXOAJG-IBGZPJMESA-N 409.555 4.816 0 50 HJAA COc1ccc(CC(=O)Nc2ccc(-c3nc4cc(C)ccc4o3)c(O)c2)cc1OC 13122842 SBDXCGCSNNINLK-UHFFFAOYSA-N 418.449 4.707 0 50 HJAA aggregator Cc1nnc(SCCNc2nncc(-c3ccc(C4CCCCC4)cc3)n2)s1 15067474 GHUGTFBLQGINPX-UHFFFAOYSA-N 412.588 4.950 0 50 HJAA O=c1[nH]c(-c2cc(Br)ccc2O)nc2sc3c(c12)CCCCCC3 16212495 IAJCFWHEEBOYIW-UHFFFAOYSA-N 405.317 4.779 0 50 HJAA COc1cc([C@@H]2OC[C@@H]3[C@H](C)[C@@H]2C(C)=C[C@H]3C)ccc1OCc1ccc(C(=O)O)cc1 239164762 MWCFKMDOPSZIPZ-SBPSRECVSA-N 422.521 5.508 0 50 HJAA CCOc1ccc(C2=NN3[C@H](c4ccc(C)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 239328991 JZMOMDRZFSEOSM-NOZRDPDXSA-N 418.924 6.289 0 50 HJAA COc1cccc(-c2ccc(C(=O)N3CCC[C@H](c4nc(CC(C)C)no4)C3)o2)c1 952990593 WIKSCQWJJMUVFT-KRWDZBQOSA-N 409.486 4.557 0 50 HJAA C[C@@H](Nc1cccc(CN2CCC(O)CC2)c1)c1nc(-c2ccc(Cl)cc2)no1 1875262058 PSZPFDWFRJCKJC-OAHLLOKOSA-N 412.921 4.520 0 50 HJAA CC[C@H](Cc1nc(-c2ccc(N3CCCC3)cn2)nn1CCCN(C)C)C(C)(C)C 1875346845 CLHLQNNXDXUSKX-LJQANCHMSA-N 412.626 4.507 0 50 HJAA CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1ccc2nc(C(F)F)[nH]c2c1 2325722309 HQZNOHFPYUPCJR-UHFFFAOYSA-N 420.847 4.563 0 50 HJAA COc1cccc(Cl)c1-c1noc(C)c1C(=O)OCc1ccc(-n2ccnc2)cc1 2325742497 ZVQQLIVYOCRDRV-UHFFFAOYSA-N 423.856 4.855 0 50 HJAA CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2 538186 BTFMCMVEUCGQDX-UHFFFAOYSA-N 410.583 4.976 0 50 HJAA biogenic,in-man O=C(CCCN1CCc2ccccc2[C@](O)(c2ccccc2)C1)c1ccc(F)cc1 890015 JWZRVYDLYIOJEI-AREMUKBSSA-N 403.497 4.583 0 50 HJAA Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)NCc1cccnc1)CCCCC2 1001481 GUBOEUCFZMVLBJ-UHFFFAOYSA-N 419.550 4.903 0 50 HJAA COC(=O)Cc1c(C)c2ccc(OCc3c(C)ccc4ccccc34)cc2oc1=O 1117451 WCTDFNKYSPUSIO-UHFFFAOYSA-N 402.446 4.858 0 50 HJAA biogenic CC(C)(C)c1cc(N2CCN(C3CCCC3)CC2)n2ncc(-c3ccccc3)c2n1 2225051 KKUKXZQXUUZMNO-UHFFFAOYSA-N 403.574 4.758 0 50 HJAA Cc1cc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)sc1-c1ccccc1 4749890 WQHQUDYBJLYBHR-UHFFFAOYSA-N 403.507 4.774 0 50 HJAA COc1ccc([C@H]2CC(c3ccccc3)=NN2c2ccccc2)c(C(=O)O)c1OC 5198070 NCNNUBANTUCMRY-HXUWFJFHSA-N 402.450 4.758 0 50 HJAA Cc1cc(C)c(C(=O)N2CCC[C@@H](CNC(=O)c3ccc(-c4ccccc4)cc3)C2)[nH]1 11661482 JKVPMBRNUILDGI-FQEVSTJZSA-N 415.537 4.581 0 50 HJAA CCc1cc(C(=O)N2CCC[C@@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)n(C)n1 12057996 AGNPSIZZBNANEY-LJQANCHMSA-N 417.509 4.510 0 50 HJAA O=C(CN1CCN(Cc2ccccc2)CC1)N1c2ccccc2Sc2ccccc21 19897381 HNOYLMATJGHBLU-UHFFFAOYSA-N 415.562 4.634 0 50 HJAA Cc1occc1C(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3ccc(F)cc3)c2)C1 77251998 AMVRZJWWRWKDQG-IBGZPJMESA-N 406.457 4.885 0 50 HJAA Cc1nnc(C[C@H]2C=C(c3ccc(Cl)cc3)c3ccccc3-n3c(C)nnc32)o1 208973025 AGYIAWHWIUZNSD-MRXNPFEDSA-N 403.873 4.692 0 50 HJAA C[C@H](OC(=O)[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(F)cc1)C(Cl)=C(Cl)Cl 239412551 SVGKUHPFSRTFKI-GDLCADMTSA-N 420.695 5.164 0 50 HJAA O=C(C[C@H](Cn1cccc1)c1ccc(Cl)cc1)Nc1cccc(-c2nc[nH]n2)c1 253404300 HTMCTACINLYDJY-GOSISDBHSA-N 405.889 4.739 0 50 HJAA O=C(Nc1ccc([C@@H](O)c2cccs2)cc1)c1nc2ccc(Cl)cn2c1F 952869899 OQPFGUQUAAAIAX-QGZVFWFLSA-N 401.850 4.522 0 50 HJAA O=C(Cc1cc2ccccc2c(O)n1)N[C@H]1C[C@H](c2cccc(C(F)(F)F)c2)C1 1297059533 DIZWFZASXFTYBP-JCNLHEQBSA-N 400.400 4.564 0 50 HJAA Cc1ccc(C(F)(F)F)c2c1N(C(=O)[C@@H]1CC(=O)Nc3ccccc31)C[C@@H](C)C2 1463361245 OYPUXPVENDVORF-SWLSCSKDSA-N 402.416 4.665 0 50 HJAA Cc1cc(OC(C)(C)C(=O)N(C)[C@@H]2C[C@@H]3C[C@H](N(C)C)C[C@@H]3C2)cc(C)c1Cl 1529099235 UWYDWYSLNSVWML-QGFMHUBQSA-N 406.998 4.691 0 50 HJAA COc1cc(C)c(C(C)C)cc1S(=O)(=O)Nc1ccc(Br)cc1C 1776002891 KRXBBKYGRBBYPG-UHFFFAOYSA-N 412.349 4.999 0 50 HJAA Cn1c(Cc2cccs2)nc2cc(C(=O)N(Cc3ccc(O)cc3)C3CC3)ccc21 1875256725 FVQVRPJLQFKWLG-UHFFFAOYSA-N 417.534 4.736 0 50 HJAA Cc1c(NC(=O)N2CCC[C@@H]2c2cc(F)ccc2F)cccc1N1CCOC1=O 2325818592 LRDLOKCSKDZNDJ-LJQANCHMSA-N 401.413 4.599 0 50 HJAA Cc1ccc(N2CCC[C@]3(CCCN3C(=O)c3cc(F)cc(Cl)c3)C2=O)cc1 2356152212 SYRYUOXFYPRHGX-QFIPXVFZSA-N 400.881 4.589 0 50 HJAA CC[C@@H]1CCc2c(sc(NC(=O)[C@@H](CC)Oc3ccc(C)c(C)c3)c2C(N)=O)C1 648028 KBVKWJXFNDWQAG-CRAIPNDOSA-N 414.571 4.775 0 50 HJAA CCC(=O)c1ccc(N2CCN(C(=O)c3c(F)c(F)cc(C)c3Cl)CC2)c(F)c1 709392 IRBIXWBOFIBXBB-UHFFFAOYSA-N 424.850 4.621 0 50 HJAA CCOc1ccc(C(=O)Nc2ccccc2I)cc1Cl 1166547 DOBFPRCSCDFWEE-UHFFFAOYSA-N 401.631 4.596 0 50 HJAA Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3)n2-c2ccccc2)cc1 1224358 NSLCREKQKARIFV-UHFFFAOYSA-N 400.507 4.974 0 50 HJAA CCc1ccc(NC(=O)c2cc(S(=O)(=O)NC3CCCCCC3)ccc2F)cc1 3024710 APVWARIETXVPJV-UHFFFAOYSA-N 418.534 4.642 0 50 HJAA Cc1n[nH]c(O)c1[C@@H](c1ccccc1OCc1ccccc1Cl)c1c(O)n[nH]c1C 9019867 DCSJHQNPCSKXEF-UHFFFAOYSA-N 424.888 4.573 0 50 HJAA O=C(Nc1cccc(C(F)(F)F)c1)/C(=C/c1cccnc1)NC(=O)c1cccs1 9082845 OMEOJOBIFZVGMR-YBEGLDIGSA-N 417.412 4.572 0 50 HJAA CC[C@@H](O)C1CCN(Cc2cn(-c3ccc(OC)cc3)nc2-c2cccc(F)c2)CC1 11840777 LXRHZPIGVAAUCI-XMMPIXPASA-N 423.532 4.670 0 50 HJAA CCN1C[C@H](CN(C)Cc2nc(-c3ccc(-c4ccccc4)cc3)oc2C)CC1=O 12091716 VIRVKVDVDLTSQA-IBGZPJMESA-N 403.526 4.617 0 50 HJAA CC(C)c1csc(CN2CCC[C@H](CCC(=O)NCc3ccccc3F)C2)n1 12386288 LVOODWXRZHHATI-QGZVFWFLSA-N 403.567 4.714 0 50 HJAA CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C 13704467 QMBJSIBWORFWQT-VFEWSWJCSA-N 404.934 4.752 0 50 HJAA Cc1nonc1CN(C)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1 14981467 LRDJMMNZZQVRQW-UHFFFAOYSA-N 413.481 4.668 0 50 HJAA CCOC(=O)c1cc2ccccc2cc1NC(=O)Cc1csc([C@@H](C)OCC)n1 225726769 OEBORYZDFBHIEP-CQSZACIVSA-N 412.511 4.752 0 50 HJAA C[C@H](N[C@H]1CCc2ccccc2C1)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 239358445 NINAZDLRIMHKBR-BRLDKKJPSA-N 420.040 6.714 0 50 HJAA CCCOc1ccc(CN2C[C@@H](O)[C@H](Cc3ccc4ccccc4n3)C2)cc1Cl 1529089629 QVPPNTNZZPMGPY-AUSIDOKSSA-N 410.945 4.712 0 50 HJAA O=c1[nH]nc(SCc2cccc(Cl)c2Cl)n2nc(-c3cccs3)cc12 1875328434 RLWFWZMWAKVKHS-UHFFFAOYSA-N 409.323 4.745 0 50 HJAA CC[C@H]1CCCCN1C(=O)c1cnn2c(C(F)F)cc(-c3ccc(OC)cc3)nc12 815366 YHWSFYAYJWAPFH-HNNXBMFYSA-N 414.456 4.747 0 50 HJAA COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NC4CCCCC4)c3N2)c1 884111 KCOGZWJQJJXTPY-ZWKOTPCHSA-N 422.451 4.615 0 50 HJAA Cc1onc(-c2ccccc2)c1C(=O)Nc1ccccc1I 1111573 ZOUGFFHPFOWBIS-UHFFFAOYSA-N 404.207 4.507 0 50 HJAA COc1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(C)c4)cc3n2)cc1Cl 1161286 GQMYTTNIBUAAJA-UHFFFAOYSA-N 406.873 4.952 0 50 HJAA Cc1cccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2F)c1 1188931 GBVNVENSWPCRSZ-UHFFFAOYSA-N 414.440 4.824 0 50 HJAA COc1ccc(-c2csc(NC(=O)/C=C/c3ccco3)n2)cc1Br 1275184 DUOPTAMBDIFDRA-FNORWQNLSA-N 405.273 4.826 0 50 HJAA CCOc1ccc([C@H](NC(=O)c2ccccc2F)c2ccc(OC)c(OC)c2)cc1 1302589 NAGBYDFTDZWJRG-QHCPKHFHSA-N 409.457 4.761 0 50 HJAA O=C(Nc1ccc(Br)cc1)c1cc2nc(C3CC3)cc(C(F)F)n2n1 2780620 HASKLZQLDBKUAG-UHFFFAOYSA-N 407.218 4.559 0 50 HJAA CCOC(=O)N[C@@H](Nc1cc(C(F)(F)F)ccc1Cl)C(=O)c1ccccc1 5473173 IQSVTLIUIOFXFD-MRXNPFEDSA-N 400.784 4.726 0 50 HJAA O=C(CC[C@@H]1CCCN(Cc2cccn2-c2ccccn2)C1)Nc1ccccc1F 12320014 KEHRUARAOKCADG-IBGZPJMESA-N 406.505 4.642 0 50 HJAA O=C(c1ccc(OC2CCN(Cc3cccc4cnccc34)CC2)cc1)N1CCCC1 12387218 NJUYGAAZLPUELN-UHFFFAOYSA-N 415.537 4.514 0 50 HJAA COc1cc(CN2CCC[C@@H](C(=O)c3cccc(C(F)(F)F)c3)C2)cc2c1OCO2 12454872 YUNNFRFWIONAQY-MRXNPFEDSA-N 421.415 4.538 0 50 HJAA COc1ccc(-c2ncc(CN3CCC[C@@H](C(=O)c4ccc(Cl)cc4)C3)cn2)cc1 55358471 LVXNSRNVRVNDHH-HXUWFJFHSA-N 421.928 4.901 0 50 HJAA O=C(c1cc(Cl)ccc1F)N1CCC(Cc2nc(-c3ccc(F)cc3)no2)CC1 169754724 XYSFDZAWHXFIGK-UHFFFAOYSA-N 417.843 4.763 0 50 HJAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]([C@@]5(C)CCC(=O)O5)[C@@]4(C)CC[C@@H]32)C1 238950824 ZSUHSKYVVTXINZ-MVCIVNJCSA-N 414.586 5.593 0 50 HJAA biogenic CC[C@H](C)NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1[C@H]1CCCC[C@H]1C 239378316 OOFAIBVQRYGKQH-GJYPPUQNSA-N 416.591 4.712 0 50 HJAA Cc1noc(C)c1[C@H](C)C(=O)N(Cc1ccc2c(c1)OCO2)[C@@H]1CCC[C@@H](C)[C@H]1C 248139594 FGESCXLLCXDJMD-IHSNIMORSA-N 412.530 4.977 0 50 HJAA CC(=O)O[C@@H](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 257355769 COXXOOWTEWCQRW-XXQYNSFLSA-N 420.590 4.644 0 50 HJAA COc1ccc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1 263584892 BUZBMPYMFMGKAW-SFHVURJKSA-N 408.837 4.726 0 50 HJAA biogenic COc1ccc(CN(C)C)cc1NCc1ccc(Br)c2cccnc12 378888270 NRIFSJVTQHTPSI-UHFFFAOYSA-N 400.320 4.680 0 50 HJAA CCc1ccc([C@@H](O)CN(Cc2ccccc2)Cc2ccc([S@@](C)=O)cc2)cc1 1875262815 ZAFGTSIOSOTFEG-ABYGYWHVSA-N 407.579 4.722 0 50 HJAA COC(=O)c1c(NC(=O)CSc2cc(C)c3ccccc3n2)sc2c1CCC2 944673 ZDDHXHOEYXVMDJ-UHFFFAOYSA-N 412.536 4.611 0 50 HJAA O=C(NCc1cccs1)c1cnn2c1N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 1062170 HAQFNNSPIUYCPR-HOTGVXAUSA-N 406.433 4.535 0 50 HJAA COC(=O)c1cc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)ccc1Cl 1115067 YQYFJSMBBAGKGH-VIFPVBQESA-N 402.661 4.839 0 50 HJAA Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1 1147142 BPLVRJZDMBWXTC-UHFFFAOYSA-N 410.886 4.998 0 50 HJAA COc1cc(CNc2cc(Cl)ccc2C)cc(I)c1OC 1148185 IXVDPCUPNKHACZ-UHFFFAOYSA-N 417.674 4.882 0 50 HJAA Brc1cc(-c2nc3c4ccccc4ncn3n2)sc1Br 2806375 HBTMWMBCSUKVSI-UHFFFAOYSA-N 410.094 4.531 0 50 HJAA CCCCC(=O)Nc1cccc(NC(=O)COc2ccc(Br)cc2)c1 2832672 JOLQMILWEBVYFF-UHFFFAOYSA-N 405.292 4.595 0 50 HJAA CC(=O)NC(=S)Nc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1 2835503 OLWFZZNQDKROLV-UHFFFAOYSA-N 403.916 4.640 0 50 HJAA CC(=O)c1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1 2848470 XZUNGFLWROTJRV-UHFFFAOYSA-N 404.304 4.967 0 50 HJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3nc4ccccc4[nH]3)C2)c(C)c1 11664091 SWOHLRXVATUOIP-SFHVURJKSA-N 406.530 4.511 0 50 HJAA CCN(Cc1nc2ccccc2n1C)CC1CCN(CCc2ccccc2C)CC1 12205440 HIRNLRJGCZVZRJ-UHFFFAOYSA-N 404.602 4.658 0 50 HJAA COc1ccc(CCN2CCC(CN(C)Cc3nc(C(C)C)cs3)CC2)cc1 12303250 QVNVKQACHQFANT-UHFFFAOYSA-N 401.620 4.662 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3)cc2CNCCCc2cccnc2)c(F)c1 19147916 SSWQTSNIDCMEJQ-UHFFFAOYSA-N 416.500 4.804 0 50 HJAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(Cc2ccc(C)cc2C)C3)n1 55108148 DYDDQBUHEMEHTI-UHFFFAOYSA-N 404.510 4.777 0 50 HJAA Cc1nn(C)c(C)c1/C=C1\C[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1O 118921899 RPEZSVJLASPKQK-FEQPFJCWSA-N 410.602 4.715 0 50 HJAA COc1ccccc1-c1nnc(SCCC[C@H](C)O)n1-c1ccc(Cl)cc1 170613000 VENHVNSTYCFFFE-AWEZNQCLSA-N 403.935 4.849 0 50 HJAA C[C@]1(c2cccc3ccccc23)NC(=O)N(Cc2ccc(Cl)nc2Cl)C1=O 170617546 NCCIGUYWVLKFMT-HXUWFJFHSA-N 400.265 4.509 0 50 HJAA CN1C(=O)Cc2cc(-c3csc(C4(NC(=O)OC(C)(C)C)CCCC4)n3)ccc21 170623514 RQOQTJAYWDJJAJ-UHFFFAOYSA-N 413.543 4.623 0 50 HJAA CCOC(=O)c1cc2ccccc2cc1NC(=O)Cc1csc([C@H](C)OCC)n1 225726794 OEBORYZDFBHIEP-AWEZNQCLSA-N 412.511 4.752 0 50 HJAA COCCCN(Cc1cccc(OC)c1)C(=O)c1cc(C)nc2ccc(Cl)cc12 952987957 PDKILULWBTZKPM-UHFFFAOYSA-N 412.917 4.884 0 50 HJAA COc1ccc(NC2(C(=O)N3CCO[C@H](c4ccc(F)cc4)C3)CCCCC2)cc1 1506397387 UTMOEJWSMHPCOR-QFIPXVFZSA-N 412.505 4.549 0 50 HJAA O=C(Nc1cnc2c(F)cccc2c1)C(=O)N[C@@H](CC1CCCC1)c1ccccc1 1875300015 HMWFESSBATWMRG-NRFANRHFSA-N 405.473 4.750 0 50 HJAA CCCCc1oc2ccccc2c1C(=O)NCc1cccc(NC(=O)NC2CC2)c1 2325863116 WHAYSCKUOCJZGS-UHFFFAOYSA-N 405.498 4.989 0 50 HJAA O=C(Cn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O)Nc1ccc(F)cc1 955640 ARRCXFHZXBLRRR-UHFFFAOYSA-N 413.861 4.556 0 50 HJAA COc1ccc(CC(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)cc1OC 1137414 JJBSYWNPWWUWIK-UHFFFAOYSA-N 415.449 4.602 0 50 HJAA COc1cc(/C=C2/SC(=S)N=C2O)ccc1OC(=O)c1ccc(Cl)cc1 1179043 SJFCROIRXXSKRU-OQLLNIDSSA-N 405.884 4.897 0 50 HJAA COc1ccc(N[C@@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1 3014955 VURZNWRBJDMSSP-HNNXBMFYSA-N 408.112 4.887 0 50 HJAA CCOc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)OCCSCC)c3C)C2)cc1 4912603 GQECYMYXSYLZIC-MRXNPFEDSA-N 401.528 4.544 0 50 HJAA O=C(NC[C@H]1Cc2cc(-c3cnccn3)cc(Cl)c2O1)c1cccc2ccccc12 11786891 ZOPXUUIZSGTKPA-GOSISDBHSA-N 415.880 4.684 0 50 HJAA CC(C)CN(C)[C@@H]1CCc2c(sc3ncn(CCCc4ccccc4)c(=O)c23)C1 12001905 DLHRULMFGYYJON-LJQANCHMSA-N 409.599 4.536 0 50 HJAA O=C(c1cc(-c2ccccc2)no1)N(Cc1cccc(OC[C@@H]2CCOC2)c1)C1CC1 12036000 QWQKNMNWYUOTRS-LJQANCHMSA-N 418.493 4.562 0 50 HJAA CC(C)c1nc(C(=O)N(C)C[C@H]2CCCN(CCc3ccc(Cl)cc3)C2)cs1 12072552 JYVQTGCSXOBDEM-GOSISDBHSA-N 420.022 4.947 0 50 HJAA O=c1c(CN2CCN(c3ccc(F)cc3)CC2)coc2c(Cl)cc(Cl)cc12 55292147 QQVLRMPSHCAWSQ-UHFFFAOYSA-N 407.272 4.561 0 50 HJAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OCc1nc([C@H]2CCC(=O)N(CC3CCC3)C2)no1 856558463 IPSYTIXQQIVJQW-GSEOLPGOSA-N 403.567 4.553 0 50 HJAA Cc1sc(-n2cccc2)c(C(=O)NC[C@H](O)c2cc(Cl)cc(Cl)c2)c1C 1465388779 SUKUMRGCUNXLRX-INIZCTEOSA-N 409.338 4.926 0 50 HJAA Cc1ccc(NC(=O)[C@@H](Oc2ccccc2)c2ccccc2)cc1O[C@@H](C)C(=O)O 1875257448 IMQOEUFTTXEJEQ-JTSKRJEESA-N 405.450 4.606 0 50 HJAA COc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1I 670819 WZDFTHIQRGRFIC-UHFFFAOYSA-N 401.631 4.514 0 50 HJAA Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCCCCC4)c3n2)cc1 848677 HSOPROKRDXCLAZ-UHFFFAOYSA-N 402.420 4.740 0 50 HJAA O=C(NCc1ccc(CNC(=O)c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1 1114897 IIFWRIXJZHPQDC-UHFFFAOYSA-N 413.304 4.853 0 50 HJAA CCn1cc(-c2cc(C(=O)Nc3ccc(Br)cn3)c3ccccc3n2)cn1 2804733 OPCGLMXVSCKVGZ-UHFFFAOYSA-N 422.286 4.528 0 50 HJAA Cc1nc2sc3c(c2c(=N)n1N)C[C@@H](c1ccccc1)S[C@@H]3c1ccccc1 4950164 MCDQFFDUGYETJT-PKOBYXMFSA-N 404.564 4.719 0 50 HJAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3C(C)C)c1 5911389 DZEYFWGLHPABMK-AZUAARDMSA-N 401.304 4.983 0 50 HJAA C[C@H](C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(F)(F)F 12649452 QITBKIGOBMSJBN-KZULUSFZSA-N 407.388 4.567 0 50 HJAA CCOC(=O)C1(CCCc2ccccc2)CCN(Cc2c(C)nn(C)c2Cl)CC1 12753265 LGBHQXDFUJEHDW-UHFFFAOYSA-N 417.981 4.550 0 50 HJAA CCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(Br)cc3)nc21 20605654 HEOTYABHTUQVKN-UHFFFAOYSA-N 412.259 4.841 0 50 HJAA Cc1ccccc1-c1cc(C(=O)Oc2c(C)nn(C)c2C)c2cnn(C(C)C)c2n1 170639179 HKHGIRHQCORPPK-UHFFFAOYSA-N 403.486 4.557 0 50 HJAA O=C(N[C@@H](CO)c1cccc(Cl)c1F)c1ccc(SCc2cccnc2)cc1 252484484 FXNJJVKCAUCNIV-IBGZPJMESA-N 416.905 4.630 0 50 HJAA Cc1nc(-c2cccc(NC(=O)c3ccc(CSc4ccccn4)cc3)c2)n[nH]1 952874113 WFCAPRCIHFFTGF-UHFFFAOYSA-N 401.495 4.720 0 50 HJAA Cc1cc(Oc2cc(Cl)ccc2CNc2ccc3nnnn3n2)ccc1Cl 1458560595 GAMDAFMBMHFCHD-UHFFFAOYSA-N 401.257 4.539 0 50 HJAA CCNC(=O)Cc1ccc(NC(=O)N2CC[C@@H](Cc3ccc(C(C)C)cc3)C2)cc1 2325737068 KYLWGXZGTASMPI-NRFANRHFSA-N 407.558 4.585 0 50 HJAA O=C(Nc1cccc(-c2nc(-c3cc4cc(Cl)ccc4[nH]3)no2)c1)[C@H]1CCCO1 2325776641 FPBVJIIWEWMOQU-GOSISDBHSA-N 408.845 4.656 0 50 HJAA COC(=O)c1ccccc1NC(=O)COc1ccc(C(C)(C)c2ccccc2)cc1 645414 AEMGXUNGGHHACP-UHFFFAOYSA-N 403.478 4.817 0 50 HJAA Cc1nc2ccccc2nc1CSc1nc2sc3c(c2c(=O)n1C)CC[C@@H](C)C3 1059567 RGJAFDUJEYIZDO-GFCCVEGCSA-N 422.579 4.664 0 50 HJAA COc1ccc2oc(=O)c(C(=O)Nc3ccc(OCc4ccccc4)cc3)cc2c1 1158724 OFFONCLQHCKYLI-UHFFFAOYSA-N 401.418 4.633 0 50 HJAA CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)cc1 2252705 SGQOIWZZMAOVSU-LJQANCHMSA-N 418.474 4.788 0 50 HJAA CCOC(=O)c1ccc(NC(=S)Nc2ccc(OC(F)F)c(Cl)c2)cc1 2858663 XVUWDGVYFVPYEH-UHFFFAOYSA-N 400.834 4.927 0 50 HJAA CCCCN(CCCC)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1 4810628 GUIYWTXOSFPHIJ-UHFFFAOYSA-N 423.582 4.907 0 50 HJAA CC(=O)c1ccccc1-c1ccc2c(c1)C[C@@H](CNC(=O)c1cc(F)ccc1F)O2 12040784 HDNIEJYXJDLSNA-SFHVURJKSA-N 407.416 4.568 0 50 HJAA COCc1ccc(CN2CCC[C@H](CCC(=O)Nc3ccc(OC)c(Cl)c3)C2)o1 15061808 MMSGTTUCPJPQJK-MRXNPFEDSA-N 420.937 4.719 0 50 HJAA COCCN(C/C=C/c1ccccc1)CC1CCN(Cc2ccccc2OC)CC1 15064455 UQMOJEFJRVZYSB-DHZHZOJOSA-N 408.586 4.569 0 50 HJAA Clc1cc2c(cc1CN1CCC[C@@H](c3[nH]ncc3Cc3ccccc3)C1)OCO2 19227293 OHIVWUXPUQDFBU-QGZVFWFLSA-N 409.917 4.762 0 50 HJAA Cc1ccccc1-n1nnnc1[C@@H](c1ccccc1)N(C)Cc1c(F)cccc1Cl 22077957 UDTAWBJFRXJLOD-JOCHJYFZSA-N 421.907 4.985 0 50 HJAA CCN1c2cc(C(=O)Nc3ccc(Cl)c(F)c3)ccc2C(=O)N2CCCCC[C@H]21 169766443 RYWLSZZDVRRNSQ-FQEVSTJZSA-N 415.896 4.914 0 50 HJAA COc1ccc(-c2csc(CNc3ncc(C(=O)N(C)C)cc3Cl)c2)cc1 474162223 YZZSQBAQGJSVBH-UHFFFAOYSA-N 401.919 4.786 0 50 HJAA CCOC(=O)c1c(NC(=O)COc2ccccc2C(C)(C)C)sc(C(C)=O)c1C 729768 KXJVBCHQRVHWHJ-UHFFFAOYSA-N 417.527 4.751 0 50 HJAA CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4F)cc3n2)cc1 1076047 SKDOEMPHUBSOBS-UHFFFAOYSA-N 417.488 4.967 0 50 HJAA COc1cc(Cl)c(C)cc1NC(=O)c1ccc(I)cc1 1120325 UVLMXZQZRQVAJA-UHFFFAOYSA-N 401.631 4.514 0 50 HJAA COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1I 1134254 LRWWEXZGOQNDDL-UHFFFAOYSA-N 401.631 4.514 0 50 HJAA COc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)c1 1173699 MFFDCNKFUFIHKS-UHFFFAOYSA-N 417.490 4.939 0 50 HJAA COC(=O)c1c(NC(=O)c2cc(Cl)c(OC)c(Cl)c2)sc2c1CCCC2 2853556 SUASHOHOPQGDBA-UHFFFAOYSA-N 414.310 4.981 0 50 HJAA CCCOc1ccccc1C1C(C(=O)OC)=CN(c2ccc(C)cc2)C=C1C(=O)OC 2868492 UEAPDEUMRHVEOZ-UHFFFAOYSA-N 421.493 4.501 0 50 HJAA COc1cccc(CNC(=O)Cc2c(C)c3cc4c(C)c(C)oc4c(C)c3oc2=O)c1 4744043 ORPCHXDLDPYXAD-UHFFFAOYSA-N 419.477 4.640 0 50 HJAA COc1ccc2ccccc2c1[C@@H]1Nc2ccccc2-c2nnc(SC)nc2O1 4982525 IFQZEOXRDDOBNA-HXUWFJFHSA-N 402.479 4.925 0 50 HJAA CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5c(F)cc(F)cc5[nH]4)c3c2)c1C 6718881 MEKASOQEXYKAKM-UHFFFAOYSA-N 418.451 4.864 0 50 HJAA investigational Cc1ccc(-n2cc(CN(C)Cc3cn(C)nc3C)c(-c3ccc(F)cc3)n2)cc1 11932818 SAXVYEXGHAYWNG-UHFFFAOYSA-N 403.505 4.661 0 50 HJAA COc1ccccc1/C=C/CN1CCC2(CC1)C[C@H]2C(=O)NCCCc1ccccc1 14880336 VGNAQQHNKVDMOH-IEKAHNGHSA-N 418.581 4.560 0 50 HJAA CSc1ncc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2ccccc2F)cn1 14957471 FSDNOTOXJOPEFE-JOCHJYFZSA-N 404.514 4.967 0 50 HJAA COc1ccc2cc(C(=O)[C@@H]3CCCN(Cc4cccc5nccnc45)C3)ccc2c1 14962142 GMWSNZLDRTWYGL-JOCHJYFZSA-N 411.505 4.887 0 50 HJAA Oc1cc(-c2ccccn2)cc2c1OCCN(Cc1ccc(C(F)(F)F)cc1)C2 15003805 PRVHBIUOZMXLLK-UHFFFAOYSA-N 400.400 4.868 0 50 HJAA Cc1ccccc1-c1cn[nH]c1[C@H]1CCCN(C(=O)c2cccc(-n3cccn3)c2)C1 19839353 YRXBWLWIPDTVGI-FQEVSTJZSA-N 411.509 4.591 0 50 HJAA CCOC(=O)c1sc(-c2ccc(-c3nc(C)c(C(=O)OCC)s3)cc2)nc1C 98073402 FURBOTUKZBHCTR-UHFFFAOYSA-N 416.524 4.904 0 50 HJAA C[C@H](N[C@@H](c1ccc(F)cc1F)C(C)(C)C)c1ccc(S(=O)(=O)N(C)C)cc1 170670938 IRTMYABLTDOVAO-XOBRGWDASA-N 410.530 4.653 0 50 HJAA O=C(CC1CCCC1)NC[C@@H]1CCCN(Cc2cc(F)cc(C(F)(F)F)c2)C1 952967785 BWFFHOVPXIAAQJ-INIZCTEOSA-N 400.460 4.753 0 50 HJAA CCO[C@H](c1nc(-c2ccc(Cl)cc2O)nn1[C@@H]1CCCOC1)C1CCCC1 2325828475 IDZXVVJJRRIEIA-APWZRJJASA-N 405.926 4.923 0 50 HJAA CN1CCCc2cc(CC(=O)Nc3ccc(F)c(NC(=O)c4ccsc4)c3)ccc21 2325850834 JDUBFCRYKKMILR-UHFFFAOYSA-N 423.513 4.703 0 50 HJAA O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCc1ccccc1 646602 FIVZQRGRSCJDBZ-UHFFFAOYSA-N 421.419 4.710 0 50 HJAA Cc1ccccc1OCCn1c([C@@H]2CC(=O)N(c3ccccc3)C2)nc2ccccc21 1129107 BTSDBPRTKMTYKP-HXUWFJFHSA-N 411.505 4.944 0 50 HJAA CCOC(=O)C1=C(Nc2ccccc2)C=C(C)[C@H](C(=O)OCC)[C@H]1c1ccccc1 2250651 OXNMVQWARCQQAH-FCHUYYIVSA-N 405.494 4.839 0 50 HJAA O=C(NC1C2CC3CC(C2)CC1C3)c1ccc(COc2c(F)c(F)cc(F)c2F)o1 2780781 ROAHLIBSSQJAMY-UHFFFAOYSA-N 423.406 4.970 0 50 HJAA Cc1cc2n(n1)[C@H](C(F)(F)F)C[C@H](C1CC1)N2C(=O)c1cc(-c2cccs2)on1 2803007 AKFXAMXYHRGOSQ-CJNGLKHVSA-N 422.432 4.841 0 50 HJAA Cc1cc(I)cc(C)c1NC(=O)CSCc1ccccc1 2855462 OIBZHCCUKSVUTC-UHFFFAOYSA-N 411.308 4.780 0 50 HJAA COc1ccc(-n2cc(CNCCc3cscn3)c(-c3ccccc3Cl)n2)cc1 11879262 GUPJYTXMRFATGK-UHFFFAOYSA-N 424.957 4.990 0 50 HJAA CSc1ccc(C(=O)[C@@H]2CCCN(Cc3cn(C)nc3-c3ccccc3)C2)cc1 12205868 BIELJOYHLWUQPK-HXUWFJFHSA-N 405.567 4.904 0 50 HJAA CCn1ccnc1CN(C)Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1 12300309 FMJUJDZQLYDFJY-UHFFFAOYSA-N 401.514 4.728 0 50 HJAA Cc1ccccc1CCN1CCC(CN(Cc2ccc(CO)o2)C2CCCC2)CC1 12468377 IXPNUQXIJUUCGU-UHFFFAOYSA-N 410.602 4.780 0 50 HJAA CCNC(=O)[C@@H]1C[C@H](NC2CCCCCCC2)CN1Cc1cccc2ccccc12 23340277 GXWCIYHWIXNXII-ZCYQVOJMSA-N 407.602 4.621 0 50 HJAA O=c1cc(-c2ccccc2)oc2ccc(-c3nc4ccc(C5=NCCCN5)cc4[nH]3)cc12 33559608 VVQZWLJLNDAECI-UHFFFAOYSA-N 420.472 4.743 0 50 HJAA O=C1[C@H]2[C@H]3C=C(Cl)[C@@H](c4ccccc43)[C@H]2C(=O)N1c1cccc(Br)c1 169616481 MCKXPDXJJQJJHD-XOYOTBSWSA-N 414.686 4.572 0 50 HJAA CC[C@H]1CN(CCC(=O)N2CCC[C@H]2c2nccs2)Cc2ccc(Cl)cc2O1 244715857 LDPZLSXXAAZIHS-ROUUACIJSA-N 419.978 4.523 0 50 HJAA CN(c1ccccc1)C1CCN(C(=O)NCc2ccc(-c3ccncc3)cc2)CC1 489572325 MIPFANVSONPEEY-UHFFFAOYSA-N 400.526 4.559 0 50 HJAA O=C(c1nc(-n2cccc2)sc1-c1ccc(F)cc1)N1CCc2ccccc2C1 952963728 GEXFMDOPIFGNSZ-UHFFFAOYSA-N 403.482 4.938 0 50 HJAA Fc1cccc2oc(CSc3n[nH]c(-c4ccccc4Br)n3)nc12 1875319630 LBCLXKVFEBVNEE-UHFFFAOYSA-N 405.252 4.807 0 50 HJAA O=C(Nc1cccnc1)c1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1 655255 SMGCQVYFBZDNDN-UHFFFAOYSA-N 423.807 4.777 0 50 HJAA CC(=O)Cc1nsc(NC(=O)c2cc(-c3cccc(C(F)(F)F)c3)oc2C)n1 812148 VTTBPXATVITFMS-UHFFFAOYSA-N 409.389 4.509 0 50 HJAA aggregator CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)/C=C/c1ccccc1 826582 MMDZBROFWCHHLR-DHZHZOJOSA-N 413.271 4.759 0 50 HJAA COc1ccccc1NC(=O)c1c(NC(=O)COc2ccccc2)sc(C)c1C 1053949 QEKPLGUTACDTAV-UHFFFAOYSA-N 410.495 4.643 0 50 HJAA COc1cccc(OC)c1C(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1Cl 2848515 NBUKKVRJISEEJO-UHFFFAOYSA-N 418.824 4.503 0 50 HJAA COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2OC3(C)C)cc1OC 5500028 BZBVXBXDVBQYHX-MRXNPFEDSA-N 417.303 4.746 0 50 HJAA O=C(NC[C@@H]1Cc2cc(Cl)cc(-c3ccncc3)c2O1)c1c(F)ccc(F)c1F 11786907 YVJCKXLLPDTNLT-AWEZNQCLSA-N 418.802 4.553 0 50 HJAA COC(=O)c1c(NC(C)=O)c2cc(NCc3cccc(C)c3)cnc2n1CCC(C)C 14540630 NQAHMANHHSXTDQ-UHFFFAOYSA-N 422.529 4.748 0 50 HJAA CCOC(=O)[C@@](NC(=O)Nc1ccccc1Cl)(c1ccc(F)cc1)C(F)(F)F 16393961 DYQGAITWLVJFLG-KRWDZBQOSA-N 418.774 4.622 0 50 HJAA Cc1cccc(N[C@@H](NC(=O)c2ccc(Br)cc2)C(=O)c2ccccc2)c1 25558849 HDWMZPRAFQGTGD-NRFANRHFSA-N 423.310 4.808 0 50 HJAA O=[N+]([O-])c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1Cl)N3C[C@H]1CC=C[C@@H]21 239296961 DMMHGLMBSGVDRJ-UOCQJXFKSA-N 404.897 6.143 0 50 HJAA COc1cccc(N[C@H](CNC(=O)[C@@H]2C[C@H]2c2ccccc2F)c2ccccc2)c1 240321569 FAKVRPOMLUOVKX-WMTXJRDZSA-N 404.485 4.907 0 50 HJAA 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]3CC(=O)[C@]12C 257355596 BNXKKGNFJUFIND-ILDAXJFZSA-N 404.591 4.775 0 50 HJAA COC(=O)c1nc(NC(=O)C[C@H](c2ccsc2)n2cccc2)sc1C(C)C 263587726 KNKQYHFXIUXVHJ-CQSZACIVSA-N 403.529 4.534 0 50 HJAA COc1ccccc1-c1ccc(C(=O)Nc2cccc(-c3ccc(O)nn3)c2)s1 2325854003 KJJOUVOVEDNGAY-UHFFFAOYSA-N 403.463 4.839 0 50 HJAA CCOC(=O)C1=CN(c2ccc(C)cc2)C=C(C(=O)OCC)C1c1ccc(C)s1 709986 GPXOGOALBOKNSQ-UHFFFAOYSA-N 411.523 4.863 0 50 HJAA COc1ccc(Br)cc1/C=C1\SC(=O)N(Cc2ccc(F)cc2)C1=O 1011153 LKLUDDIWNZLRGF-SXGWCWSVSA-N 422.275 4.833 0 50 HJAA O=C(NC(=S)Nc1cccc2cccnc12)c1cc(Br)ccc1Cl 1065367 ZPQFCEWKPSRHSR-UHFFFAOYSA-N 420.719 4.778 0 50 HJAA CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1ccc(OC2CCCC2)cc1 1141096 MJIXNSDRGJLOOT-QFIPXVFZSA-N 422.550 4.501 0 50 HJAA COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@@H](C)[C@H](C)C2 2000967 JEJFTTRHGBKKEI-ZIAGYGMSSA-N 416.514 4.776 0 50 HJAA biogenic,in-vitro CCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)CCCC(=O)O 2768027 VAAZSEOKTVGPEO-UHFFFAOYSA-N 411.479 4.938 0 50 HJAA COc1ccc(/C=C/c2nn3c(-c4cccc(Br)c4)nnc3s2)cc1 8763717 KAVRAVZVQUSWAS-JXMROGBWSA-N 413.300 4.794 0 50 HJAA COc1ccc(CCN2CCC[C@@H](CN(C)Cc3cccc4cccnc34)C2)cc1 11661798 VOAIOXWEMPBVQB-QFIPXVFZSA-N 403.570 4.630 0 50 HJAA Cc1ccccc1CCN1CCC(CN(C(=O)c2ccccn2)C2CCCC2)CC1 12455299 XGXHHVIXWSLYRM-UHFFFAOYSA-N 405.586 4.730 0 50 HJAA CSCCNC(=O)c1sc2ncnc(N[C@@H]3CCCc4ccccc43)c2c1C 14953581 VSHIPEIKIHUVCI-MRXNPFEDSA-N 412.584 4.582 0 50 HJAA COc1ccc(C)cc1NC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1 17088256 QRMWAMFOSOSRNS-UHFFFAOYSA-N 409.477 4.541 0 50 HJAA O=C(NCCSCc1ccccc1)c1ccc(CN2CCc3ccccc3C2)cc1 19800353 LLJRWEPLWXGDEW-UHFFFAOYSA-N 416.590 4.908 0 50 HJAA O=C(Nc1cc(-c2cccc(Cl)c2)on1)N1CCc2c(cnn2-c2ccccc2)C1 489606044 BVTXKIXSBKCYMQ-UHFFFAOYSA-N 419.872 4.771 0 50 HJAA CN1CCC(N(Cc2ccncc2)C(=O)Nc2ccccc2-c2ccccc2)CC1 1506413186 HNHJTNJGILRSOQ-UHFFFAOYSA-N 400.526 4.877 0 50 HJAA COc1ccccc1-c1cccc(C(=O)N2CCC[C@]3(CCc4cnc(C)nc43)C2)c1 1704338426 UTJIVBHJTQTRLI-SANMLTNESA-N 413.521 4.581 0 50 HJAA O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(-c2cccnc2)nc2onc(C3CC3)c12 1875254776 SUWTVXVVECYEAR-UHFFFAOYSA-N 414.509 4.861 0 50 HJAA COc1ccc(OC)c(NC(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)c1 641551 ZTLUAUIKWQPOAL-UHFFFAOYSA-N 407.422 4.672 0 50 HJAA CC[C@H](Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)N[C@H](C)c1ccccc1 659432 NJLGAXDJIAJNGO-BEFAXECRSA-N 419.554 4.748 0 50 HJAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)c1ccccc1 727380 CBPLBMFGZXGRAM-UHFFFAOYSA-N 418.543 4.911 0 50 HJAA O=C(Cc1c(F)cccc1Cl)Nc1nnc(COc2ccc(Cl)cc2)s1 1049079 HFVLORKFQLMHBM-UHFFFAOYSA-N 412.273 4.744 0 50 HJAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)/C=C/c1ccccc1 1183039 SQPQGSWFYRHNSY-ZRDIBKRKSA-N 414.490 4.725 0 50 HJAA CCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2ccc(Cl)cc2)cc1 1234475 GQTVFZGDNXXGAK-UHFFFAOYSA-N 423.918 4.568 0 50 HJAA O=C1C[C@H](c2ccc(OCc3ccc(F)cc3)cc2)c2c(c3ccccc3[nH]c2=O)O1 4626204 UJFPXVADFCVJJA-HXUWFJFHSA-N 415.420 4.687 0 50 HJAA COc1cc(OC)c([C@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)cc1OC 6126749 HHZXBQXNQNVPLU-NBGIEHNGSA-N 416.477 4.955 0 50 HJAA COc1ccc(CN2CCC[C@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)cc1C 12076095 LPAHRBWAFCZNEP-GOSISDBHSA-N 416.512 4.590 0 50 HJAA CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2c(F)ccc(F)c2F)CC1 12466195 FTPZMEWAMGTQSB-UHFFFAOYSA-N 421.459 4.501 0 50 HJAA COc1ccc(C(=O)Nc2ccnn2C2CCN(Cc3cccc(Cl)c3)CC2)cc1 12835906 ZPJUJLXNOBSZAR-UHFFFAOYSA-N 424.932 4.635 0 50 HJAA COc1ccc(NC(=O)Nc2nnc(CSCc3cccc(C)c3)s2)cc1 13550064 AMCGUCAHRNOJOU-UHFFFAOYSA-N 400.529 4.933 0 50 HJAA CCCc1cc(=O)n(CC(=O)Nc2cccc(Cl)c2)c(-c2ccc(Cl)cc2)n1 169756973 JYTLWCFDDUVMMA-UHFFFAOYSA-N 416.308 4.808 0 50 HJAA Cc1ccc(-c2ccc(C(=O)Nc3ccccc3NS(C)(=O)=O)c(F)c2)cc1C 170623004 JJWOWYOBOSFAAP-UHFFFAOYSA-N 412.486 4.733 0 50 HJAA CCOc1cccc(-c2noc(-c3cc4n(n3)C[C@@H](c3ccc(C)cc3)OC4)n2)c1 263619294 XZDIYLJQESFVHF-NRFANRHFSA-N 402.454 4.579 0 50 HJAA Cc1ccccc1-n1cc(CNC[C@@H](O)c2ccc(F)cc2F)c(-c2ccccc2)n1 1875351557 AKJACWYJQATLLS-XMMPIXPASA-N 419.475 4.949 0 50 HJAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(C)c4)ccc3o2)cc1 1172185 ZUIOFRFUYMFHCA-UHFFFAOYSA-N 417.490 4.939 0 50 HJAA Cc1ccc(C)c(N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 1173911 QNUDVMFJOZUQPQ-UHFFFAOYSA-N 424.522 4.500 0 50 HJAA COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@H](C)[C@@H](C)C2 1546997 JEJFTTRHGBKKEI-KBPBESRZSA-N 416.514 4.776 0 50 HJAA biogenic,in-vitro CC(=O)c1ccc(N2CCN(C(=O)c3sc4cc(F)ccc4c3Cl)CC2)cc1 2784851 GDAXXCWDRDRIES-UHFFFAOYSA-N 416.905 4.859 0 50 HJAA COC(=O)c1ccccc1NC(=O)c1ccc(NC(=O)/C=C(\C)c2ccccc2)cc1 4953539 BIEPVSKHJFJYKZ-WUKNDPDISA-N 414.461 4.768 0 50 HJAA CCC[C@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1 5050666 VNAUKIJIWHOCLZ-AWEZNQCLSA-N 408.951 4.676 0 50 HJAA O=C(N[C@H]1CCCc2c1cnn2-c1ccccc1F)c1c[nH]nc1C1CCCCC1 11819220 KCUXWQXWCOFSBD-IBGZPJMESA-N 407.493 4.590 0 50 HJAA Cc1ccc(C2(c3noc(CN4CCCC[C@@H]4c4nccn4C)n3)CCCC2)cc1 11820449 GFBWRLZBLKQUJC-HXUWFJFHSA-N 405.546 4.699 0 50 HJAA CN(Cc1ccccc1)C[C@@H](O)COc1ccc(CNCc2cccc(Cl)c2)cc1 12058349 WBHSNXGNQUDTRS-XMMPIXPASA-N 424.972 4.502 0 50 HJAA CSc1ccccc1C(=O)N(C)CC1CCN(CCc2ccc(F)cc2)CC1 12092150 AULVIEBMTDIEQY-UHFFFAOYSA-N 400.563 4.574 0 50 HJAA COc1ccc(-c2ccccc2NC(=O)[C@H]2CCCN(C3CCSCC3)C2)cc1 14957072 YAZZNXHJFRHJPY-IBGZPJMESA-N 410.583 4.908 0 50 HJAA CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cccc(OC)c21 72106265 YGNQQLUXHGNAEG-UHFFFAOYSA-N 422.569 4.899 0 50 HJAA in-vitro O=C(NCc1ccccc1)[C@@H](C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21 146283957 OKUGNQKQWKEWJI-RUZDIDTESA-N 424.548 4.560 0 50 HJAA CC(C)c1noc([C@@H]2CCCN2C(=O)c2ccc(CSc3ccccn3)cc2)n1 952967082 GZUKVVCDHZYZJC-SFHVURJKSA-N 408.527 4.858 0 50 HJAA COc1ccc2nc(S[C@H](C)C(=O)c3ccc(NC(=O)C(C)(C)C)cc3)[nH]c2c1 1472911661 RQTQZKYYZLYAON-CYBMUJFWSA-N 411.527 4.920 0 50 HJAA CN(Cc1ccc(Cl)cc1)C(=O)[C@@H]1CCC(=O)N(C)[C@@H]1c1cccc(Cl)c1 1875261183 RSEAZVINDZXRNA-UYAOXDASSA-N 405.325 4.562 0 50 HJAA COc1cccc(OCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c1 1244082 FWSAUZCXTGUKTC-UHFFFAOYSA-N 406.869 4.805 0 50 HJAA Cc1nn(Cc2cccc(C(F)(F)F)c2)c(C)c1NC(=O)c1ccc2c(c1)OCO2 2800181 AXLCGWZKTQGZQY-UHFFFAOYSA-N 417.387 4.548 0 50 HJAA COc1ccc(Br)cc1/C=C/C(=O)Nc1cccc(Br)c1 6170589 IXQCELIUXUDHIL-VMPITWQZSA-N 411.093 4.872 0 50 HJAA COc1ccc(CCN(Cc2c[nH]nc2C2CCCCC2)CC2CCN(C)CC2)cc1 11664824 UZHYFDZVMRNESR-UHFFFAOYSA-N 424.633 4.853 0 50 HJAA O=C(c1ccc(C(F)(F)F)cc1)[C@@H]1CCCN(C(=O)Nc2ccc3c(c2)OCO3)C1 11709029 OUMWDODHQQFTBC-CQSZACIVSA-N 420.387 4.561 0 50 HJAA COc1ccc(/C=C/CN(CC2CCN(C3CCCC3)CC2)C[C@@H]2CCCO2)cc1 12717879 JPDIPBAJHCLZKU-JFAKYYBVSA-N 412.618 4.844 0 50 HJAA O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC(CO)(CCOc2ccccc2)CC1 20916821 TYUJYBGOPXSNPC-UHFFFAOYSA-N 422.447 4.781 0 50 HJAA COc1cccc(NC(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)c1 21114464 MFOHYKMXVDXTDZ-UHFFFAOYSA-N 418.501 4.781 0 50 HJAA COc1cccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cc(OC)ccc2OC)c1 25782501 YYLLTXNKPGOKJC-RCZVLFRGSA-N 416.477 4.955 0 50 HJAA COc1cccc(C2=NN(S(=O)(=O)c3ccccc3C)[C@H](c3cccc(F)c3)C2)c1 328597140 DVBDENJEUSJFOZ-QFIPXVFZSA-N 424.497 4.683 0 50 HJAA C[C@@H](c1cc2ccccc2o1)N(C)S(=O)(=O)c1ccc(F)c(Br)c1 439250308 UIWRYJHVRXXJLX-NSHDSACASA-N 412.280 4.716 0 50 HJAA Cc1ccc(C[C@@H](NC(=O)N2CCn3c(cc4ccccc43)C2)c2ccccn2)cc1 464209052 DTEIKFWVOVAZHI-XMMPIXPASA-N 410.521 4.854 0 50 HJAA COc1c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc(Cl)c1Cl 1776003812 AXMQVQLJJGJRRX-UHFFFAOYSA-N 400.205 4.822 0 50 HJAA CC1=C(C(=O)Nc2ccc(C)cc2)[C@H](c2ccc3c4c(cccc24)CC3)NC(=S)N1 727080 LVSMXEHJYTYORG-QHCPKHFHSA-N 413.546 4.678 0 50 HJAA CCCC(=O)Nc1ccccc1NC(=O)COc1ccc(CC)cc1Br 1142069 LAHBPVNQZQJCPI-UHFFFAOYSA-N 419.319 4.768 0 50 HJAA CCOc1ccc(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)cc1Cl 1172145 HWDPHDHOJGJEMJ-UHFFFAOYSA-N 402.825 4.884 0 50 HJAA CC(C)(C)c1ccc(OCC(=O)Nc2ccc(C(=O)Nc3nccs3)cc2)cc1 1176526 WBFGOOKHONDTMP-UHFFFAOYSA-N 409.511 4.710 0 50 HJAA COc1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(OC)cc4)nc3c2)cc1 1180159 YCYLQKNDJQOJDC-UHFFFAOYSA-N 404.422 4.530 0 50 HJAA COc1ccccc1[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1 1206382 ZLELQFMHEPWTLC-QFIPXVFZSA-N 411.548 4.799 0 50 HJAA CC(=O)Nc1ccccc1C(=O)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 2876998 NKRCHVYJDAOEKN-UHFFFAOYSA-N 408.841 4.912 0 50 HJAA Cc1cc(CNCc2cn(-c3ccc(F)cc3)nc2-c2ccccc2Cl)nn1C 12300349 SJFNJMQVGYJFPA-UHFFFAOYSA-N 409.896 4.664 0 50 HJAA CSCCC(=O)N(CC1CCN(CCc2ccccc2C)CC1)C1CCCC1 15063179 BUKDXDXOPXICFE-UHFFFAOYSA-N 402.648 4.774 0 50 HJAA O=C(NCCSCc1ccco1)c1ccc(CN2CCc3ccccc3C2)cc1 19929657 JWQXXHKSCCSGLJ-UHFFFAOYSA-N 406.551 4.501 0 50 HJAA Cc1c(Cl)c(Br)cc(Br)c1I 63339649 JOJKSVXIQRFDAD-UHFFFAOYSA-N 410.274 4.778 0 50 HJAA CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1C 728611 XJVVWICVXNVWEO-SFHVURJKSA-N 405.281 4.707 0 50 HJAA Cc1ccccc1OCc1nnc(SCc2ccc(Br)cc2)n1C 1143141 CJDYGBPFZYRDLT-UHFFFAOYSA-N 404.333 4.757 0 50 HJAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(C(=O)O)cc1)Nc1ccccc1-2 2062117 XEAOPUMIEDBZQA-GOSISDBHSA-N 408.483 4.632 0 50 HJAA O=C(C[C@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1cccs1 2841081 RPQMVGFKVYSBJQ-RUZDIDTESA-N 413.498 4.909 0 50 HJAA Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2cc(C(C)C)ccc2C)CC1 2846374 CXGUHQBSJNFOLO-UHFFFAOYSA-N 406.979 4.591 0 50 HJAA Cn1c2ccc(I)cc2c2cc(C(=O)C(F)(F)F)ccc21 2875126 CDPGPMLILCSZBM-UHFFFAOYSA-N 403.141 4.681 0 50 HJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC3CCCCCC3)ccc2C)cc1C 2879706 SCUWXFORRXLEGK-UHFFFAOYSA-N 414.571 4.865 0 50 HJAA O=C(Cc1ccccc1)N[C@H](Sc1nc2ccccc2o1)C(Cl)(Cl)Cl 3121418 LOKZNHYUGMCTDD-OAHLLOKOSA-N 415.729 4.975 0 50 HJAA COc1ccc(-n2c(-c3ccc(OC(F)F)cc3)cs/c2=N\C2=NCCC2)cc1 5611738 VOSZJHQKSCAQQN-DAFNUICNSA-N 415.465 4.909 0 50 HJAA Cc1cc(C)c(NC(=O)CN2C(=O)c3cccnc3Sc3ccccc32)c(C)c1 8605741 XNDBBJBLCFTZPZ-UHFFFAOYSA-N 403.507 4.757 0 50 HJAA COC1CCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CC1 12466390 AVQLOVDIVPZEIT-UHFFFAOYSA-N 401.510 4.955 0 50 HJAA O=C(Nc1ccc(Oc2ccccc2F)cc1)C1CCN(Cc2nccs2)CC1 19224696 DRWLRLOMERDNLC-UHFFFAOYSA-N 411.502 4.925 0 50 HJAA CC(C)c1cc(Br)c(I)c(Br)c1 65356377 BLTZHZUUBYNMAI-UHFFFAOYSA-N 403.883 4.940 0 50 HJAA Cc1cc2c(cc1C)CN(c1cccc(C(=O)N3CCC[C@@H](c4ncc[nH]4)C3)c1)C2 95520134 ZJJZQXWKFXOWMY-HXUWFJFHSA-N 400.526 4.567 0 50 HJAA O=C(CC1CCCCC1)NC1CCC(C(=O)N2CCC[C@@]3(CC=CCC3)C2)CC1 170626850 RCPLPNHQGVWCTE-OWWUNANSSA-N 400.607 4.981 0 50 HJAA O=C(c1onc2c1CCCC2)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1F 426589739 HPQISZCROPVOLL-QHCPKHFHSA-N 415.468 4.962 0 50 HJAA Cc1cc(-c2nn(C)c(Cl)c2CN2CCC[C@H](c3nc4ccccc4o3)C2)no1 952976128 JMYUTWDXBSZNFK-AWEZNQCLSA-N 411.893 4.558 0 50 HJAA CCc1ccc([C@@H](O)CN(Cc2ccccc2)Cc2ccc([S@](C)=O)cc2)cc1 1875262817 ZAFGTSIOSOTFEG-SVEHJYQDSA-N 407.579 4.722 0 50 HJAA COc1ccc(C)cc1CN(C)C(=O)Nc1ccc(-c2noc(C(F)(F)F)n2)cc1 2325705401 CNLTUDGEYVUDBF-UHFFFAOYSA-N 420.391 4.736 0 50 HJAA C[C@]1(c2c(F)cccc2F)C[C@@H]1NC(=O)/C=C/c1ccc(OCc2cccnc2)cc1 2325736235 IMNAWYKBWBCEIK-UVJWGBTASA-N 420.459 4.798 0 50 HJAA COc1ccc(C2(CNC(=O)c3cccc(Br)c3)CCCC2)cc1OC 667955 RTHADLVXADLGTB-UHFFFAOYSA-N 418.331 4.708 0 50 HJAA CCc1c(C)sc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)c1C(N)=O 668998 ZMDCCBYGXSPITQ-UHFFFAOYSA-N 421.881 4.726 0 50 HJAA Cc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2-c2ccccc2)cc1C 679627 YWGJAJRTLBCGLT-UHFFFAOYSA-N 415.522 4.677 0 50 HJAA aggregator O=C(Nc1ccc(F)cc1F)c1cnn2c1N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F 866719 KNZXMOBTPOJPNI-UKRRQHHQSA-N 412.318 4.667 0 50 HJAA COc1ccc(C2=Nc3ccccc3N3C(=O)c4c(ccc(OC)c4OC)[C@@H]3C2)cc1 1030757 GCVXWHYCNVYROO-NRFANRHFSA-N 414.461 4.938 0 50 HJAA biogenic CCSc1nnc2c(n1)O[C@@H](c1ccsc1)Nc1ccc(Br)cc1-2 1119954 AUADCAFDEDGQJE-AWEZNQCLSA-N 421.345 4.978 0 50 HJAA Cc1ccc(C(=O)[C@H](OC(=O)CNC(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 1838459 CLFVTBYKWUDCDW-HSZRJFAPSA-N 421.880 4.546 0 50 HJAA aggregator c1ccc(C2CCC(N3CCC(N4CCN(c5ccccc5)CC4)CC3)CC2)cc1 4561790 PSYGAJJEDFKFIE-UHFFFAOYSA-N 403.614 4.999 0 50 HJAA COc1cc(OC)c(OC)cc1CN1CCC[C@H](C(=O)c2ccccc2SC)C1 11754225 MZPISNDHKBGTTJ-INIZCTEOSA-N 415.555 4.529 0 50 HJAA Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(CCCc4ccccc4)CC3)cc2)n1 12193439 YCWVBZIPHRMSIN-UHFFFAOYSA-N 416.569 4.772 0 50 HJAA CCN(CC1CCN(C2CCN(C)CC2)CC1)C(=O)c1ccc(-c2ccccc2)cc1 12583432 KLZCEMIMDBJZHW-UHFFFAOYSA-N 419.613 4.622 0 50 HJAA Cc1ccc(-c2cccc(CN3CCC(CCC(=O)NC[C@@H]4CCCO4)CC3)c2)o1 12709029 YMEFJLBQIPUUIU-QHCPKHFHSA-N 410.558 4.542 0 50 HJAA CSc1ccc(C(=O)[C@@H]2CCCN(Cc3cnc(N4CCCC4)s3)C2)cc1 20536714 LIBATAOQIXVEMT-QGZVFWFLSA-N 401.601 4.560 0 50 HJAA CC(C)NC(=O)[C@@H]1C[C@@H](NC2CCCCCCC2)CN1Cc1ccccc1Cl 23362569 ODOVUXDUCPAKMV-IRLDBZIGSA-N 406.014 4.510 0 50 HJAA CCc1ccc(N2C[C@H](c3noc(-c4cccc(OC(F)(F)F)c4)n3)CC2=O)cc1 169755461 FBUFVOGAEZJYID-OAHLLOKOSA-N 417.387 4.718 0 50 HJAA CCCC[Sn](CCCC)(CCCC)c1ccn2ncnc2c1 169919230 YTEBMQYGRFFXTC-UHFFFAOYSA-N 408.178 4.785 0 50 HJAA Cn1ccnc1C[C@H]1CCCN(Cc2cc(Cl)ccc2OCc2cccnc2)C1 170676419 ZJEFCFNVEYCLRD-GOSISDBHSA-N 410.949 4.502 0 50 HJAA C[C@@H]1CCc2nc(NC(=O)c3c[nH]nc3-c3cccc(OC(F)F)c3)sc2C1 463429205 HXGKDGXNWLXNJD-SNVBAGLBSA-N 404.442 4.512 0 50 HJAA Cc1cc(S(=O)(=O)Nc2c(C)nn(Cc3ccccc3)c2C)c(Cl)cc1Cl 2325821230 WTSWDTDNXDVLQO-UHFFFAOYSA-N 424.353 4.964 0 50 HJAA CCCN1CCC[C@]2(CCCN2C(=O)c2ccccc2Cc2ccc(C)cc2)C1=O 2356168972 QOVWGVFKQDCWGN-SANMLTNESA-N 404.554 4.593 0 50 HJAA COc1ccc(Cl)cc1NC(=O)CCCC(=O)Nc1cc(Cl)ccc1OC 670872 BIDOFGOTNNESJD-UHFFFAOYSA-N 411.285 4.758 0 50 HJAA O=C(NCc1ccc(F)cc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1cccs1)N2 865746 KDVRMXOVKQZPNR-CZUORRHYSA-N 424.423 4.674 0 50 HJAA COc1cc(/C=C2\SC(=N)NC2=O)ccc1OCc1c(Cl)cccc1Cl 979541 KSQOXIJNODPBLL-PXNMLYILSA-N 409.294 4.720 0 50 HJAA CCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc12 1210615 AELLUFKAZBZDGM-UHFFFAOYSA-N 401.484 4.644 0 50 HJAA COC(=O)[C@@H](C)N(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1c(C)cccc1C 1229043 KTLXGHRKQIFWRX-LJQANCHMSA-N 415.489 4.743 0 50 HJAA CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(Cc3ccncc3)cc2)c1 2985303 VVONWEFAQAZQDE-UHFFFAOYSA-N 419.550 4.978 0 50 HJAA C[C@@H](C(=O)Nc1ccc(Cl)cc1)n1nc(-c2ccccc2)c2c(c1=O)CCCC2 6767338 SBBNAKZETNPSPA-HNNXBMFYSA-N 407.901 4.642 0 50 HJAA Cc1nc(NCc2ccc3c(c2)CCO3)sc1-c1ccn(Cc2ccsc2)n1 11909802 TXKRHBADUBOWQK-UHFFFAOYSA-N 408.552 4.972 0 50 HJAA Cc1ccc(-n2cccn2)c(CN2CCC[C@H](CCC(=O)Nc3ccccc3F)C2)c1 14956088 GIWWCXWVFXQSMY-HXUWFJFHSA-N 420.532 4.951 0 50 HJAA CSc1ncccc1C(=O)N[C@H]1CC(C)(C)Cc2c1cnn2-c1ccccc1C 14967591 WLDWULCEHIHHCO-SFHVURJKSA-N 406.555 4.741 0 50 HJAA CCN(Cc1cccn1-c1cccnc1)C[C@@H]1CCCN(CCc2cccc(F)c2)C1 20454776 IJTGECOXMGFZGQ-QHCPKHFHSA-N 420.576 4.788 0 50 HJAA CC[C@@H](c1ccccc1)[C@](O)(c1ccc(OCCN(C)C)cc1)c1cccc(O)c1 39397663 BUKANFTWZXJIGD-UIOOFZCWSA-N 405.538 4.762 0 50 HJAA Cc1c(C(=O)Nc2ccn(Cc3ccncc3)n2)sc2nc(C(F)(F)F)ccc12 109751029 OFUBTSBXGKTMRZ-UHFFFAOYSA-N 417.416 4.516 0 50 HJAA O=C(NC[C@@H]1CCCO1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 239284744 BZDAXARBZUSXCH-ZHVLYJPVSA-N 402.538 4.892 0 50 HJAA C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1 239309980 HZKVNARUPWAUGY-GLDPYIMESA-N 420.553 4.662 0 50 HJAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3[C@H](O)C(=O)[C@@]12C 257347507 JUIAJKQHOKYMHP-SHFFIXJFSA-N 404.591 4.775 0 50 HJAA C[C@@H](c1cccc(F)c1)N1CCN(C(=O)c2csc(-c3ccc(F)cc3)n2)CC1 473893851 CNAYXFJPPIMXJM-HNNXBMFYSA-N 413.493 4.607 0 50 HJAA Cc1cccc([C@@H]2C[C@H]2[C@@H](C)NC(=O)Nc2ccc(CCC(=O)N3CCCC3)cc2)c1 1875256102 LOGGQVVSIHLVJX-YGOYIFOWSA-N 419.569 4.864 0 50 HJAA O=C(NCc1cccnc1)c1ccccc1NC(=O)C(c1ccccc1)c1ccccc1 795722 UHGFJQJPJFSHMU-UHFFFAOYSA-N 421.500 4.782 0 50 HJAA CCOc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(Cl)cc2Cl)cc1 845576 JBDBBZVXBRZWPO-SFHVURJKSA-N 420.296 4.659 0 50 HJAA COc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OC 1011834 HBQVAWBYVASWPH-YBEGLDIGSA-N 405.859 4.607 0 50 HJAA CC1=C(C(=O)Nc2ccc(C)cc2)[C@H](c2c(Cl)cccc2Cl)NC(=S)N1 1156504 SESHCQIYODBRPP-QGZVFWFLSA-N 406.338 4.733 0 50 HJAA CCn1c(S[C@@H](C)C(=O)Nc2c(C)cc(C)cc2C)nnc1-c1ccc(N)cc1 2836252 VFBJNUGLVPBBEE-INIZCTEOSA-N 409.559 4.592 0 50 HJAA CCOc1ccc([C@@H]2C[C@@H](c3ccc(Cl)cc3Cl)Nc3nc(N)nn32)cc1 2843789 MJKAMCCBKOBPTG-IRXDYDNUSA-N 404.301 4.712 0 50 HJAA COc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)OCCc4ccccc4)c3C)C2)cc1 4911132 QWMKFVAXSCGLLM-IBGZPJMESA-N 403.478 4.644 0 50 HJAA CC1=C(CC/C(C)=C/CCC2=CC[C@H](C3=CC(=O)O[C@H]3O)O[C@H]2O)C(C)(C)CCC1 5977595 FGJIDQWRRLDGDB-CPIXEKRISA-N 416.558 4.855 0 50 HJAA in-vitro COc1ccc(NC(=S)Nc2scc3c2c(=O)oc2ccccc23)c(OC)c1 8306583 OAHZPESEDIDLMX-UHFFFAOYSA-N 412.492 4.834 0 50 HJAA COc1ccc(C(=O)NC2CC2)c(OC2CCN(C[C@@H](C)CCC=C(C)C)CC2)c1 12440654 JMJAYJDEHFZMDN-IBGZPJMESA-N 414.590 4.813 0 50 HJAA O=C(c1cc(-c2ccccc2)[nH]n1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccn1 13595256 MVVGMUQMRRBBIF-VWLOTQADSA-N 419.488 4.741 0 50 HJAA CC(C)c1cc(C(=O)Nc2ccccc2)c(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)s1 239121027 JDNUHGUKYOZZEW-YXUGBTPSSA-N 424.522 4.585 0 50 HJAA O=C(O)CN(Cc1cccc(F)c1)C(=O)OCC1c2ccccc2-c2ccccc21 309574205 GDDIDFBLYPFWRC-UHFFFAOYSA-N 405.425 4.661 0 50 HJAA CC[C@H](C)[C@@H]1SC[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 725240458 HRIYWBAEXOUWJP-DLPLYFIVSA-N 411.523 4.810 0 50 HJAA O=C(NCc1ccc(F)c(CO)c1)c1ccccc1-c1ccc(C(F)(F)F)cc1 1875252286 HRWODUIIZQKHPT-UHFFFAOYSA-N 403.375 4.934 0 50 HJAA CC[C@@H](CNCc1ccc(OCc2cccnc2)cc1)N1CCc2ccccc2C1 1875253813 HGMAIPJXUDKOTM-VWLOTQADSA-N 401.554 4.587 0 50 HJAA C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1cccnc1 646586 GTPJWXXQVGJKPY-GFCCVEGCSA-N 404.417 4.677 0 50 HJAA CCOc1cc(/C=C2\N=C(c3ccccc3)OC2=O)cc(Br)c1OCC 647196 BSJGKAKGRZFNJJ-WJDWOHSUSA-N 416.271 4.591 0 50 HJAA Cn1c(SCC(=O)c2ccccc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 857340 UYCYKQWCXZVPSE-UHFFFAOYSA-N 416.546 4.790 0 50 HJAA COc1ccc(NC(=O)c2ccccc2NC(=O)Cc2c(F)cccc2Cl)cc1 1062159 TVAVZCTVYFQVBG-UHFFFAOYSA-N 412.848 4.921 0 50 HJAA COc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)OCc4ccc(C)cc4)c3C)C2)cc1 1069176 YENRABZEHVFCNE-IBGZPJMESA-N 403.478 4.910 0 50 HJAA Cc1cccc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1C 1137583 WNGSQOSIYFTHIL-UHFFFAOYSA-N 424.522 4.500 0 50 HJAA COc1cc(COc2cc(C)cc3oc(=O)c4c(c23)CCCC4)cc(OC)c1OC 1155827 BBLRGTKCVPOEDU-UHFFFAOYSA-N 410.466 4.585 0 50 HJAA biogenic O=C(Oc1ccc(Br)cc1C(=S)N1CCCC1)c1ccccc1F 1161774 SBZLLIPZCGKPQO-UHFFFAOYSA-N 408.292 4.579 0 50 HJAA Cc1ccc2c(c1)-c1c(sn(-c3ccc(S(N)(=O)=O)cc3)c1=S)C(C)(C)N2 1423600 JNHSQZTUFBVQJE-UHFFFAOYSA-N 417.581 4.552 0 50 HJAA CC1=C(C(=O)Nc2ccc(C)cc2)[C@@H](c2ccc(Cl)cc2Cl)NC(=S)N1 4262976 ZHLCOCMKMKDJRH-QGZVFWFLSA-N 406.338 4.733 0 50 HJAA CCOc1cc(-c2nc3ccccc3s2)cc(Br)c1OCC(=O)O 5027784 JXQXVDYOUVOUDA-UHFFFAOYSA-N 408.273 4.588 0 50 HJAA COc1cc(CN2CCC[C@H](C(=O)c3ccc(C(C)(C)C)cc3)C2)cc(OC)c1O 12074526 AWHPVVQJIDGCTK-IBGZPJMESA-N 411.542 4.802 0 50 HJAA C[C@H](CNC(=O)CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)c1ccccc1 12099145 DABTXOWXAYYZIS-HRFSGMKKSA-N 414.549 4.731 0 50 HJAA COCC[C@H]1CCCCN1C(=O)c1csc2nc(-c3ccccc3Cl)cn12 12443025 RBVAFVWDWQFRHQ-CQSZACIVSA-N 403.935 4.747 0 50 HJAA C[C@H](Oc1ccc(F)cc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20166851 DXYGHXJEWPQNKR-FQEVSTJZSA-N 418.512 4.527 0 50 HJAA COc1ccc(-n2nc(C3CC3)c3c(C(F)F)cc(-c4cn(C)nc4C)nc32)cc1 20615034 BWIXWWBMEQHJSU-UHFFFAOYSA-N 409.440 4.953 0 50 HJAA COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(Cc1cccs1)CC2 23338317 RDXLGXYNUNFECA-UHFFFAOYSA-N 406.551 4.886 0 50 HJAA CCOc1ccc(-n2c(S[C@H](C)c3nnc(C)s3)nnc2-c2cccnc2)cc1 170594237 UMSCNYSEAUKINT-CYBMUJFWSA-N 424.555 4.741 0 50 HJAA CC(C)(C)c1ccc(OC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)cc1 239425676 UZPRXYGNWZCSAL-PEYKTXOXSA-N 417.505 4.739 0 50 HJAA Cc1ccc(C2=CCN(C(=O)c3cnc4c(cnn4Cc4ccccc4)c3)CC2)cc1 818029503 ZWFJGAVBHCDWAY-UHFFFAOYSA-N 408.505 4.718 0 50 HJAA CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 1775975701 KIELXFHDVTUUID-UHFFFAOYSA-N 415.898 4.824 0 50 HJAA Cc1ccc(NC(=O)[C@@H](Oc2ccccc2)c2ccccc2)cc1O[C@H](C)C(=O)O 1875257450 IMQOEUFTTXEJEQ-VGSWGCGISA-N 405.450 4.606 0 50 HJAA O=C(O)[C@H]1CC[C@@H](C2CCCCC2)CN1C(=O)c1cccc(Oc2ccncc2)c1 2325851929 NDDIIMBOIUEABL-DENIHFKCSA-N 408.498 4.760 0 50 HJAA C[C@H]1CCCCN1C(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1 720415 RSZUVXLNUUQVOB-NSHDSACASA-N 410.877 4.761 0 50 HJAA O=C(Oc1c(Cc2ccccc2)c(=O)oc2ccccc12)c1cc2ccccc2oc1=O 1165557 KUPWVSXYBNRHQQ-UHFFFAOYSA-N 424.408 4.709 0 50 HJAA COC(=O)c1cc(COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)c(C)o1 2228183 AYYOABCXWKSFDN-UHFFFAOYSA-N 418.445 4.959 0 50 HJAA Cc1c(F)cccc1NC(=O)CSc1nnc(COc2ccc(C(C)C)cc2)o1 2835456 AEUQGUISJWHKTI-UHFFFAOYSA-N 415.490 4.950 0 50 HJAA CCCC[C@@H](C(=O)OC)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 3002984 QSAXLDFTRBETGX-LURJTMIESA-N 413.084 4.628 0 50 HJAA CC(C)c1ccc(N[C@H]2CCCN(C(=O)c3cccc(N4CCCC4=O)c3)C2)cc1 11938091 QYVIKLXRMHBMNM-QFIPXVFZSA-N 405.542 4.654 0 50 HJAA COc1ccc(CN2CCC(CO)(CCCc3ccccc3)CC2)c(Cl)c1OC 12585270 YFLUIABBMBRNBB-UHFFFAOYSA-N 417.977 4.955 0 50 HJAA Cc1cccc(C)c1OCc1cc(C(=O)N2CCC(C(=O)c3ccccc3)CC2)no1 12716407 HGJHFRCCQDMBFT-UHFFFAOYSA-N 418.493 4.606 0 50 HJAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(CC(C)C)CC1 14982634 REJBJGAPUWRQMN-HSZRJFAPSA-N 400.538 4.778 0 50 HJAA Fc1ccc(N2CCN([C@@H]3CCCN(Cc4ccc(C(F)(F)F)cc4)C3)CC2)cc1 19939173 IFZKVZLZADETFW-JOCHJYFZSA-N 421.482 4.631 0 50 HJAA O=C(O)[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1c1ccccc1 39778397 GHKDFAVPKIFJQB-PKTZIBPZSA-N 413.473 4.736 0 50 HJAA CCN(CC)C(=S)SCC(=O)N1N=C(c2ccccc2)C[C@H]1c1ccccc1 45067792 RGFKSQYUXYPBCT-FQEVSTJZSA-N 411.596 4.724 0 50 HJAA Cc1c(NC(=O)CCc2ccc(Cl)cc2Cl)nnn1Cc1ccccc1F 170614732 GVUYUQSDILIYRI-UHFFFAOYSA-N 407.276 4.652 0 50 HJAA COc1ccc([C@@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2ccccc2C)cc1 328600356 XJVHGQDVPWWWHR-QFIPXVFZSA-N 406.507 4.544 0 50 HJAA CC(C)c1oc([C@@H]2CCCN2C(=O)c2cccc3oc(=N)[nH]c23)nc1-c1ccccc1 1875340821 UCZAGGNEPQOBNY-KRWDZBQOSA-N 416.481 4.996 0 50 HJAA Cc1c([C@@H](C)NC(=O)C(=O)Nc2ccccc2CN2CCCC2)sc2ccccc12 2325738411 FVCZZBDNCYQTED-QGZVFWFLSA-N 421.566 4.621 0 50 HJAA CCOC(=O)[C@@]1(CC)C[C@@](C)(c2csc(Nc3ccccc3Cl)n2)OC1=O 819877 HKWSHDBAKRETSE-RBUKOAKNSA-N 408.907 4.662 0 50 HJAA COC(=O)COc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc2c1 947498 HTFIHWUMJAYBCX-UHFFFAOYSA-N 402.402 4.804 0 50 HJAA CCOC(=O)c1sc(NC(=O)c2cc(C)c(C)s2)c(C(=O)OC(C)C)c1C 2732674 WPJAWXMNUVOATA-UHFFFAOYSA-N 409.529 4.729 0 50 HJAA Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cccc(Br)c1 2763365 PDKYIRDINRRHRX-UHFFFAOYSA-N 402.267 4.702 0 50 HJAA C[C@H]1CO[C@@](Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1 5752094 BQYJATMQXGBDHF-ORAYPTAESA-N 406.269 4.666 0 50 HJAA biogenic,in-vitro COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2CCCn2cccn2)cc1C 11763957 YBWBHMHFULEDON-RUZDIDTESA-N 400.526 4.719 0 50 HJAA CC(C)Oc1ccc(C(=O)N2CCC(CO)(Cc3ccc(Cl)cc3)CC2)cc1 12299108 NWYPHLKFQIDLEK-UHFFFAOYSA-N 401.934 4.585 0 50 HJAA CCn1ncc(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)c1C 12439294 NGEKRXMQADAPEM-UHFFFAOYSA-N 420.532 4.868 0 50 HJAA O=C(Nc1ccc(Oc2ccccc2F)cc1)C1CCN(CCCn2cccn2)CC1 12575767 BDXRSJIGSBMHQR-UHFFFAOYSA-N 422.504 4.555 0 50 HJAA COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(Cl)cc2)cc1 15773945 BZEHCMNRKJUNKI-QNGOZBTKSA-N 406.869 4.758 0 50 HJAA Cc1nn(-c2ccc(C(=O)O)cc2)c2nc(-c3ccc4c(c3)OCO4)cc(C(F)F)c12 20603707 WENBYUABUPJUPH-UHFFFAOYSA-N 423.375 4.760 0 50 HJAA C[C@@H](OC(C)(C)C)[C@H](C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 38138676 VIUVLZHFMIFLHU-QVKFZJNVSA-N 411.498 4.524 0 50 HJAA biogenic COc1ccc(OC)c(CN2CCC[C@H](c3n[nH]cc3-c3ccc(F)cc3F)C2)c1 43056902 CVDGVJNSAKURNC-HNNXBMFYSA-N 413.468 4.752 0 50 HJAA Cc1cccc(F)c1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1 642771907 QQMKTHUGOQDEIL-UHFFFAOYSA-N 421.762 4.818 0 50 HJAA CCC(=O)N1C[C@H]2CN(Cc3ccc(F)cc3Cl)C[C@]2(CCc2ccccc2)C1 1772817123 IJSUOCYMLNAWRV-HYBUGGRVSA-N 414.952 4.782 0 50 HJAA CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)c3ccc(OC)cc3)n2C)cc1 1061352 KWBIEXNWWNFILR-HNNXBMFYSA-N 411.527 4.501 0 50 HJAA Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3c(C)coc3C)c3cc(Cl)ccc32)cc1 1070964 SGUIQKGDBCUODK-DEOSSOPVSA-N 423.896 4.866 0 50 HJAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)COc1ccccc1 1193208 SBVRKVYHALULOW-UHFFFAOYSA-N 411.479 4.618 0 50 HJAA Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccccc2-c2ccccc2)S(C)(=O)=O)c1 2883303 HJULIPSHFVUEKA-LJQANCHMSA-N 422.550 4.764 0 50 HJAA COc1ccc(NC(=O)c2cc3ccccc3c(Br)c2OC)c(OC)c1 2883409 HDQPLRQXLKPTEG-UHFFFAOYSA-N 416.271 4.880 0 50 HJAA CCCN(CCC)C(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cccc(F)c1 2970673 VTXQNRAQRYGIQQ-UHFFFAOYSA-N 408.477 4.526 0 50 HJAA Cn1c(SCC(=O)Nc2ccc3c(c2)oc2ccccc23)nc2ccccc2c1=O 4664067 VKVUMRXCQPFXNP-UHFFFAOYSA-N 415.474 4.564 0 50 HJAA CCN(CC)[C@H]1c2cccc3cccc(c23)[C@@H]1NS(=O)(=O)c1ccc(Cl)cc1 4701002 XQJAEIMAOFEDKS-VXKWHMMOSA-N 414.958 4.909 0 50 HJAA CCOc1ccc(NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)O)cc1 4866484 UTPMGSCJLVZZPD-ZQHBMWIYSA-N 413.473 4.632 0 50 HJAA CCc1ccc2nc(C)cc(C(=O)N3CCC[C@](CO)(Cc4ccc(F)cc4)C3)c2c1 11769951 OZHDOJJICUZQRA-SANMLTNESA-N 420.528 4.702 0 50 HJAA CCN(C[C@@H]1CCCN(CCc2cccc(OC)c2)C1)C(=O)Nc1ccccc1F 11958720 IMTXCDOAOULUOT-HXUWFJFHSA-N 413.537 4.643 0 50 HJAA CCOc1cc(CN[C@@H](C)c2cnn(-c3ccc(F)cc3F)c2C)ccc1OC 12299263 LUVNLCABHQAPMB-AWEZNQCLSA-N 401.457 4.717 0 50 HJAA CSc1ccccc1C(=O)N1CCC[C@@H]2CN(CCCc3ccccc3)CC[C@@H]21 12338049 WLIKGTOPLRAFRT-GGAORHGYSA-N 408.611 4.968 0 50 HJAA Cc1ccc2cccc(OCCCOc3ccccc3I)c2n1 16247699 YKEFYOPBXQYBEN-UHFFFAOYSA-N 419.262 4.996 0 50 HJAA CCc1csc([C@H]2CCCN(c3ccc(-c4nnc(Br)o4)cc3)C2)n1 170606589 IPNKBKYYMWRMPK-ZDUSSCGKSA-N 419.348 4.902 0 50 HJAA CCN(Cc1ccc(Cl)s1)C(=O)Nc1ccc(-c2nnc(N(C)C)o2)cc1 426982231 IWXHIEHOJJUORL-UHFFFAOYSA-N 405.911 4.572 0 50 HJAA O=C(c1c[nH]nc1-c1cccc(F)c1)N1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@H]21 1506407044 LVRQAUZFNNCKQH-SGIRGMQISA-N 419.500 4.508 0 50 HJAA O=C(c1cc(-c2ccc3ccccc3c2)[nH]n1)N1CCN[C@H](c2ccc(Cl)cc2)C1 1875332388 ZUYRSTFEBPIOPD-QHCPKHFHSA-N 416.912 4.670 0 50 HJAA Cc1ccccc1[C@H](CC(C)C)NC(=O)NC[C@@H](CO)Cc1ccccc1Cl 2325841884 ITCYNWWLGXTWRF-AVRDEDQJSA-N 402.966 4.886 0 50 HJAA COc1ccc(C(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)cc1 689352 FRNAKBSDSQIMFV-UHFFFAOYSA-N 417.490 4.624 0 50 HJAA COc1cc(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc(OC)c1OC 908379 YBIDJSCKOPOLTD-UHFFFAOYSA-N 404.422 4.773 0 50 HJAA COc1ccc(CCNC(=O)c2cccc(COc3ccc4c(c3)CCC4)c2)cc1 1144478 VZLGIYJEPALQKF-UHFFFAOYSA-N 401.506 4.735 0 50 HJAA Cc1ccccc1NC(=O)CSc1nccc(-c2ccc(OC(F)F)cc2)n1 2806631 RYUOZPJWCQXHSG-UHFFFAOYSA-N 401.438 4.784 0 50 HJAA C[C@@H]1CCCCN1S(=O)(=O)c1ccc(NCCC(=O)c2ccc(Cl)cc2)cc1 4758979 WCSRWBPLNSXOKB-MRXNPFEDSA-N 420.962 4.588 0 50 HJAA Cc1ccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)cc1NC(=O)c1ccc(Cl)cc1 4821099 ZOISKPLTSQOPMV-QZTJIDSGSA-N 414.889 4.730 0 50 HJAA CCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2cc1O 5576013 HRXJKPYRKSAFCM-UHFFFAOYSA-N 400.356 4.933 0 50 HJAA CCOc1ccc(CN(CC2CCN(C3CCCC3)CC2)C[C@@H]2CCCO2)cc1 12458834 SETZZWDVIVRBLZ-VWLOTQADSA-N 400.607 4.721 0 50 HJAA Cc1nc2cc(OCc3cc(C(=O)N[C@@H]4CCc5ccccc54)no3)ccc2s1 12596385 SGALUWWQAYPXJZ-GOSISDBHSA-N 405.479 4.589 0 50 HJAA Cc1ccsc1CN(Cc1c(Cl)nc2c(C)cccn2c1=O)C1CCCC1 55383850 NGBLGUKLQIGFJR-UHFFFAOYSA-N 401.963 4.971 0 50 HJAA CO[C@H]1CCCN(Cc2cc3cc4c(cc3nc2-c2ccc(Cl)cc2)OCO4)C1 72409257 QLWKDWTYUXDFEX-IBGZPJMESA-N 410.901 4.895 0 50 HJAA CC[S@@](=O)c1ccccc1C(=O)Nc1ccc2[nH]c(-c3ccc(F)cc3)nc2c1 195583306 LLUCBPKPROROGC-GDLZYMKVSA-N 407.470 4.749 0 50 HJAA Cc1cccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@H](c2ccccc2)N3)c1C 239105245 ICMXSWQUPHCUOU-BUFOOBCNSA-N 422.572 6.852 0 50 HJAA Cn1c(S[C@H](c2ccc(Cl)cc2)C2CCOCC2)nc2ccsc2c1=O 408516092 NABCGFVYSACARD-MRXNPFEDSA-N 406.960 4.908 0 50 HJAA C[C@@H](Cc1nc(-c2ccccc2)no1)NC(=O)Nc1ncc(-c2ccccc2)s1 1875253971 IXVXVMNYEOPDBI-AWEZNQCLSA-N 405.483 4.613 0 50 HJAA Cc1c(C(C)(C)C)nn(-c2ccccc2)c1NS(=O)(=O)c1ccc(Cl)cc1 1875304036 XFUDCTWFICEAMR-UHFFFAOYSA-N 403.935 4.932 0 50 HJAA O=c1c2ccccc2nc(SCc2cnc(-c3ccccc3)o2)n1-c1cccnc1 1875336546 BFNCFZIVATVFDX-UHFFFAOYSA-N 412.474 4.728 0 50 HJAA C/C(=C\C(=O)N(C)CCCCN(C)C(=O)/C=C(\C)c1ccccc1)c1ccccc1 2325733288 DHRLYLQORDYVLF-FLFKKZLDSA-N 404.554 4.890 0 50 HJAA O=C(Nc1cccnc1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl 1064131 NSQJNMAYSJHFNS-UHFFFAOYSA-N 417.778 4.716 0 50 HJAA Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=S)NCCc1ccccc1 1119357 LNUCVFFILLACRP-UHFFFAOYSA-N 416.953 4.870 0 50 HJAA Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)c2ccc(F)cc2)c2cc(Cl)ccc21 1124296 JDXLPHXLNDUGOE-XMMPIXPASA-N 423.871 4.795 0 50 HJAA COC(=O)c1cc(NC(=O)c2sc3cc(C)ccc3c2Cl)cc(C(=O)OC)c1 1217552 OUUDUVJEKXSCGD-UHFFFAOYSA-N 417.870 4.689 0 50 HJAA CCCCC(=O)Nc1cccc(NC(=O)c2cc(Br)ccc2OC)c1 2833534 CSIUYMWEECJYAR-UHFFFAOYSA-N 405.292 4.839 0 50 HJAA CCOC(=O)c1sc(NC(=O)[C@H](CC)Sc2nc3ccccc3s2)nc1C 2991517 ZBLLIMZTYJVGCF-LBPRGKRZSA-N 421.569 4.747 0 50 HJAA Cc1cc2nc3s/c(=C/c4ccc(-c5cccc(Cl)c5)o4)c(=O)n3c2cc1C 4482001 JMNHPHREQOKHAF-RGVLZGJSSA-N 406.894 4.987 0 50 HJAA COc1ccc(CNC(=O)CC[C@H]2CCCN(C/C=C/c3ccccc3)C2)c(OC)c1 11879849 IDIXZDSWISMNKZ-MOVYNIQHSA-N 422.569 4.526 0 50 HJAA Cc1c(CNCc2cc3ccc(F)cc3nc2OCc2ccccc2Cl)cnn1C 15067804 XDZLSKJCVVJUOM-UHFFFAOYSA-N 424.907 4.938 0 50 HJAA FC(F)(F)c1cccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)c1 55514929 AWVDENVPPJPINI-VMPITWQZSA-N 405.489 4.733 0 50 HJAA Cc1cc(-c2nn(-c3ccccc3F)cc2CN2CCc3n[nH]cc3C2)c(C)s1 72431062 KBBKCEOTIUVEQG-UHFFFAOYSA-N 407.518 4.638 0 50 HJAA CCCc1nc(C(=O)N2CCC[C@@]3(CCc4cnc(-c5ccccc5)nc43)C2)cs1 1704300134 WBXPPORGASKYEW-XMMPIXPASA-N 418.566 4.673 0 50 HJAA COC(=O)C[C@H](NC(=O)[C@H]1C[C@]1(C)c1ccccc1)c1cc(Cl)cc(Cl)c1 1875346652 KMQJIYILOKTYGR-LVCYWYKZSA-N 406.309 4.692 0 50 HJAA CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1ccccc1Cl 1133382 QEHHIJSBTORZEI-UHFFFAOYSA-N 404.898 4.797 0 50 HJAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C)c(Cl)c1 1174556 NVTBLEHOADDUCM-UHFFFAOYSA-N 413.724 4.546 0 50 HJAA COC(=O)c1ccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccccc4)=NN32)cc1 5676392 FQFSWMFYGOCLPN-ZJSXRUAMSA-N 414.461 4.724 0 50 HJAA CCN(Cc1nc(-c2ccccc2)no1)C[C@H]1CCCN(CCc2cccc(F)c2)C1 11708144 OHQBJNFGLRJNBY-OAQYLSRUSA-N 422.548 4.652 0 50 HJAA COc1ccc(C(=O)[C@H]2CCCN(C(=O)/C=C/c3cccc(Cl)c3)C2)cc1F 11765231 GPUPALRKVFDGBK-JEJOPICUSA-N 401.865 4.622 0 50 HJAA Cc1nc(NCc2cccc3c2OCO3)sc1-c1ccn(Cc2ccccc2F)n1 12128812 UFJYUVCCMCRBLC-UHFFFAOYSA-N 422.485 4.843 0 50 HJAA O=c1c(CNCCc2ccccn2)cc2ccc(F)cc2n1Cc1ccccc1Cl 12243238 RKPVOVVDUNKREH-UHFFFAOYSA-N 421.903 4.570 0 50 HJAA CCOC(=O)C1(Cc2cccc(OC)c2)CCN(C/C=C/c2ccc(OC)cc2)CC1 12457575 VTCZAKBGYDAQQS-SOFGYWHQSA-N 423.553 4.605 0 50 HJAA CC(=O)c1sc(N(C[C@H]2CCCO2)C(=O)CCc2ccc(C(C)C)cc2)nc1C 20607973 JDIUXRMYKHJVRX-HXUWFJFHSA-N 414.571 4.922 0 50 HJAA COCc1nn2c(ncc3c(=O)n([C@H]4CCCC[C@@H]4C)ccc32)c1-c1ccccc1 40396422 RNTKTLZNRUKPPH-JXFKEZNVSA-N 402.498 4.609 0 50 HJAA COc1cc2cc(CN(C)Cc3cc[nH]n3)c(-c3cccc(Cl)c3)nc2cc1OC 72419801 RCBWMQFAZBHMQO-UHFFFAOYSA-N 422.916 4.928 0 50 HJAA Cc1ccc(S(=O)(=O)N=[S@@](=O)(c2ccccc2)[C@H](F)c2ccccc2)cc1 100117560 ZAGQEXRRSCLLFW-RXFWQSSRSA-N 403.500 4.879 0 50 HJAA O=C(c1csc(-c2cccs2)n1)N1CCC[C@@H](Cn2cnc3ccccc32)C1 170599111 ACKILHVQLBGBMZ-OAHLLOKOSA-N 408.552 4.774 0 50 HJAA O=C(Nc1cccc(Oc2ncc(Br)cn2)c1)Nc1ccccc1F 431402171 PORDKROZQFTYEK-UHFFFAOYSA-N 403.211 4.815 0 50 HJAA O=C1CN(C(=O)c2cc(-c3ccc(-c4ccccc4)cc3)nc3ccccc23)CCCN1 726800500 JDBXQEFVHQRSDM-UHFFFAOYSA-N 421.500 4.531 0 50 HJAA O=C(N[C@H]1CCCN(c2ccccc2)C1)c1cc(-c2ccncc2)nc2ccccc12 734343633 KWFPIBVIOIXDKD-FQEVSTJZSA-N 408.505 4.696 0 50 HJAA COc1ccc(Oc2ccc(NC(=O)[C@@H]3CCCN(Cc4ccco4)C3)cc2)cc1 952984952 ZHRPDHYXKCMHLO-GOSISDBHSA-N 406.482 4.931 0 50 HJAA COc1ccc(-c2nc(C(=O)Nc3cnc(Cl)cc3Cl)cs2)cc1OC 1436548504 BRKOFGWTGZKWET-UHFFFAOYSA-N 410.282 4.781 0 50 HJAA Cc1ccc(Cc2ccccc2C(=O)N2CCC3(CC2)C[C@H](O)C[C@H](C(C)C)O3)cc1 1875247955 WKGALBXWSPMADV-ILBGXUMGSA-N 421.581 4.757 0 50 HJAA Cc1cccc([C@H](O)CN(Cc2ccccc2)C(=O)NCCCc2cccc(O)c2)c1 1875263593 LKKCVWIRTHERCM-RUZDIDTESA-N 418.537 4.579 0 50 HJAA O=C(COc1ccc(Br)cc1)Nc1cccc(Cl)c1N1CCCC1 1050429 NPIOBZBBHKPNGW-UHFFFAOYSA-N 409.711 4.720 0 50 HJAA O=C(c1ccccc1F)c1cn(CC(=O)N2CCCc3ccccc32)c2ccccc12 1116748 UYOLJQOKBMHQFJ-UHFFFAOYSA-N 412.464 4.991 0 50 HJAA CCc1ccc(O[C@@H](C)C(=O)Nc2nnc(SCc3ccccc3F)s2)cc1 3612586 FZLSEXQFEIASOD-ZDUSSCGKSA-N 417.531 4.938 0 50 HJAA CCCC(=O)NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1 4806985 UCMHAMKMWPHWIJ-UHFFFAOYSA-N 400.887 4.727 0 50 HJAA CN(Cc1cnn(C)c1)Cc1cn(-c2ccc(F)cc2)nc1-c1ccccc1Cl 11817855 MFUHKCNCVHDYOT-UHFFFAOYSA-N 409.896 4.697 0 50 HJAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)CCc2ccccc2)C3)s1 14991003 UJNJOHKRBMGZOJ-IBGZPJMESA-N 423.509 4.809 0 50 HJAA COc1cc(-c2csc3ccccc23)cc2c1OCCN(C(=O)c1cc(C)n[nH]1)C2 67489849 HXOMFLGOTPOKHG-UHFFFAOYSA-N 419.506 4.643 0 50 HJAA Clc1ccc(NCc2cccc(OCc3ccccn3)c2)cc1CN1CCOCC1 225480773 IEQHXPDFECOULZ-UHFFFAOYSA-N 423.944 4.758 0 50 HJAA N=C1C(c2nc(-c3ccccc3)cs2)=C(O)CN1C[C@@H]1CCCN2CCCC[C@H]12 252549941 RXLXVUSLGNQOMN-PKOBYXMFSA-N 408.571 4.637 0 50 HJAA COc1cc([C@@H](C)NC(=O)NCc2ccnc(Oc3ccccc3F)c2)ccc1F 1875263529 QPUCACXUUOAYPW-CQSZACIVSA-N 413.424 4.721 0 50 HJAA Cc1cc(=N[C@H]2C[C@H](NC(=O)C3CC(C)(C)CC(C)(C)C3)C23CCC3)[nH]c(C2CC2)n1 1875338060 MXRLTVQWIWPVRZ-PMACEKPBSA-N 424.633 4.776 0 50 HJAA CC(C)(C)c1cncc(COC(=O)c2cnn(-c3cccc(Br)c3)c2)c1 2325870619 HEXPTRRAKVTWRQ-UHFFFAOYSA-N 414.303 4.684 0 50 HJAA Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1 625728 HNBFUKRUDCFSRE-UHFFFAOYSA-N 400.507 4.974 0 50 HJAA CCOC(=O)c1c(NC(=O)c2cccs2)sc(C(=O)N2CCCCCC2)c1C 629316 XATKLTGPJXHVBG-UHFFFAOYSA-N 420.556 4.563 0 50 HJAA CC[C@@H](Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)N[C@@H](C)c1ccccc1 659431 NJLGAXDJIAJNGO-HNAYVOBHSA-N 419.554 4.748 0 50 HJAA Cc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1 693890 GYLXIPDRBLBKGP-UHFFFAOYSA-N 411.552 4.572 0 50 HJAA COc1ccc(C2(CNC(=O)c3ccc(OCC(C)C)cc3)CCCC2)cc1OC 857352 ULTIWHLWPCIARX-UHFFFAOYSA-N 411.542 4.980 0 50 HJAA biogenic O=C(NCc1cccs1)c1cnn2c1N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F 1062171 HAQFNNSPIUYCPR-HZPDHXFCSA-N 406.433 4.535 0 50 HJAA CCc1cc(C(=O)OC)c(NC(=S)NCc2ccc(Cl)c(Cl)c2)s1 1117411 QHDWVPCYRGSVHP-UHFFFAOYSA-N 403.356 4.891 0 50 HJAA O=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccccc21)c1cccc2ccccc12 1150936 SOSQFWQTMWDHCR-MUUNZHRXSA-N 421.496 4.890 0 50 HJAA CC(=O)c1ccc(N2CCN(c3nc(-c4ccccc4)nc4ccccc34)CC2)cc1 1211967 VBAQRMAORCXAQC-UHFFFAOYSA-N 408.505 4.826 0 50 HJAA CCN1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2cccc(C)c2C)CC1 6877625 YNBDTLHWAIEFJB-UHFFFAOYSA-N 409.530 4.551 0 50 HJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3nc4ccccc4n3C)C2)c(C)c1 12316917 WOOULJUCTLCFRY-IBGZPJMESA-N 420.557 4.521 0 50 HJAA O=C(c1ccc2cccc(F)c2n1)N1CC[C@@]2(CCCN(CCc3ccccc3)C2)C1 12458245 NPHXOGRUXGHQEX-AREMUKBSSA-N 417.528 4.545 0 50 HJAA COc1cccc(CN2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)c1OC 19361673 GRCKJLQFHWBPRN-UHFFFAOYSA-N 418.537 4.814 0 50 HJAA c1ccc(Oc2cccc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)cc1 19536131 MCDQFZLGDYZASV-UHFFFAOYSA-N 402.494 4.525 0 50 HJAA CN(C(=O)c1cccc(C(=O)NC(C)(C)CCC(=O)OC(C)(C)C)c1)c1ccccc1 170658841 BHNDFQWUIBGITL-UHFFFAOYSA-N 424.541 4.594 0 50 HJAA Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4C)[C@H]3C2=O)c(C)c1 245310075 HFOLDOQWPQYRAR-WXFUMESZSA-N 412.489 4.663 0 50 HJAA Cc1c(Cl)cccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@H]2C1=O 245312312 TXMYRMUHOJDGJQ-YPAWHYETSA-N 418.880 4.700 0 50 HJAA O=C(c1nc(-c2cccs2)n(-c2cccc(F)c2)n1)N1CC2(CCC2)[C@@H]1C1CC1 460974858 YYHKCIONQBOJJL-SFHVURJKSA-N 408.502 4.540 0 50 HJAA O=C(NCCC1=CCOCC1)c1cc(-c2nc3ccccc3s2)nc2ccccc12 1875252635 ONTUAANBTLCPFI-UHFFFAOYSA-N 415.518 4.978 0 50 HJAA CC[C@@H]1CCCN(c2nc(C(=O)N3c4ccccc4CC[C@@H]3CCO)cs2)CC1 1875355923 GYMWHJQXNPYYNJ-IEBWSBKVSA-N 413.587 4.504 0 50 HJAA COC[C@H](c1cccc(C(F)(F)F)c1)N(C)C(=O)c1cc(Cl)nc(Cl)c1 1875365130 BIHSQFSJZLUOPV-CYBMUJFWSA-N 407.219 4.867 0 50 HJAA C[C@H](C[C@@H](C)NC(=O)[C@H](C)CC1CCCC1)NC(=O)c1ccc(CC2CC2)s1 2325853217 ILQYCVKIUOUVDA-BRWVUGGUSA-N 404.620 4.930 0 50 HJAA COc1ccc([C@@H]2C3=C(Nc4ncnn42)c2ccccc2O[C@@H]3c2ccccc2)cc1 631207 GLOLAXUGTAMTBZ-DNQXCXABSA-N 408.461 4.847 0 50 HJAA CCc1c(C)sc(NC(=O)c2cc3ccccc3oc2=O)c1C(=O)N1CCCCC1 1052371 TZEHKATWKCOVMN-UHFFFAOYSA-N 424.522 4.604 0 50 HJAA Cc1cc2c3c(c1)[C@@]1(SCC(=O)N1c1ccc(F)cc1)C(=O)N3C(C)(C)C[C@H]2C 1069737 YGRBMKXOAUNPHR-QKFKETGDSA-N 410.514 4.699 0 50 HJAA CCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC2CCCCCC2)cc1Cl 1074589 KKSYDEMTTJJURZ-LJQANCHMSA-N 406.910 4.633 0 50 HJAA COc1cc(Cl)c(C)cc1NC1=C(Cl)C(=O)N(c2cccc(C)c2C)C1=O 1777000 YVGGGKSPESRMPI-UHFFFAOYSA-N 405.281 4.710 0 50 HJAA C[C@@H](Oc1ccc(C(=O)NC2CCCCC2)cc1)C(=O)OCc1ccccc1Cl 1913221 KOOGWGXQRKFYDE-MRXNPFEDSA-N 415.917 4.913 0 50 HJAA Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccccc1F)N(c1ccccn1)C3=O 2854515 GGEMTCVIHCIDRA-NRFANRHFSA-N 400.409 4.694 0 50 HJAA O=C(CNC(=O)C1CCCCC1)Nc1nc(CC23CC4CC(CC(C4)C2)C3)cs1 4279334 FEPCKBOZACWKKI-UHFFFAOYSA-N 415.603 4.537 0 50 HJAA CC(=O)c1cccc(NC(=O)c2c(O)nnc(-c3ccccc3)c2-c2ccccc2)c1 8844043 PTYSNNXSYLNADS-UHFFFAOYSA-N 409.445 4.971 0 50 HJAA Cc1ccccc1-c1cc2c(c(O[C@@H]3CCOC3)c1)OCCN(Cc1ccoc1)C2 11880267 LOYNHUZLMRMBHA-JOCHJYFZSA-N 405.494 4.817 0 50 HJAA CC(C)C(=O)N[C@@H](Cc1ccccc1)c1nnc(SCC2CCCCC2)n1C 12186010 QHVDHGSZQSJHMJ-IBGZPJMESA-N 400.592 4.544 0 50 HJAA C/C(=C\c1ccccc1)CN1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1 12203022 JIRLUZXLFVCXDQ-XUTLUUPISA-N 404.554 4.869 0 50 HJAA COc1cccc(C[C@]2(CO)CCCN(C(=O)Nc3cccc(C(F)(F)F)c3)C2)c1 12298283 ARRCACVHCZOXHM-OAQYLSRUSA-N 422.447 4.563 0 50 HJAA Cc1nnc(-c2cccc(NC(=O)C3CCN(Cc4cc(C)c(C)o4)CC3)c2)s1 12718990 JEKWAFDNZJYDMZ-UHFFFAOYSA-N 410.543 4.574 0 50 HJAA COC(=O)c1ccc(CN2CCC(CCC(=O)Nc3ccccc3Cl)CC2)cc1 14948755 QCELOCINXHXTSW-UHFFFAOYSA-N 414.933 4.758 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCC[C@@H](OC)C2)cc1F 15062039 RSZSQGOPWZJOFT-HXUWFJFHSA-N 409.505 4.606 0 50 HJAA O=C(c1cc2cc(C3(O)CCN(C[C@@H]4CC=CCC4)CC3)ccc2o1)N1CCCCC1 15067325 NAJWXNXVZJFFEM-HXUWFJFHSA-N 422.569 4.699 0 50 HJAA COc1cccc(NC(=O)Nc2nnc(CSCc3ccc(F)cc3)s2)c1 17056638 ATQBWRPBPWIMMG-UHFFFAOYSA-N 404.492 4.763 0 50 HJAA 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]3C(=O)C[C@]12C 36372066 XAAOVQCJMNBXLL-HJNGERFASA-N 404.591 4.775 0 50 HJAA Cc1csc(CCCCNC(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)n1 110626508 PVVCAKZWYYZGPS-CSKARUKUSA-N 411.502 4.930 0 50 HJAA COc1ccc([C@H]2CCCCCN2C(=O)C[C@@H]2c3ccccc3CCN2C(C)=O)cc1 247959253 UTHUQHFKSONOOV-JWQCQUIFSA-N 420.553 4.675 0 50 HJAA CCCNC(=O)OC[C@]12CO[C@@H](c3ccc(N(C)C)cc3)[C@@H](C(C)=C[C@H]1C)[C@H]2C 252695126 VIRYKNHSXXWHME-OVRWTRITSA-N 400.563 4.795 0 50 HJAA biogenic COc1ccc(C2(C(=O)Nc3cc(C)c4nc(N)sc4c3)CCCC2)cc1OC 1506422705 CJYWMAYDGDTXBC-UHFFFAOYSA-N 411.527 4.655 0 50 HJAA CC[C@H](NC(=O)[C@H](C)c1cn(C)c2ccccc12)[C@@H](O)c1ccc(C(F)(F)F)cc1 1875262230 NOJPLGSTMCLLQE-RFVSGWPVSA-N 418.459 4.929 0 50 HJAA Cc1cccc(C)c1OC[C@@H](NC(=O)NCCc1c[nH]c2ccc(O)cc12)C(C)(C)C 1875321950 CCNFRZDFXJFDBB-JOCHJYFZSA-N 423.557 4.826 0 50 HJAA CCOc1cc(/C=C/C(=O)OCc2ccc(F)cc2)ccc1OCc1cccnc1 2325706255 MECQNVAATJNDAA-XYOKQWHBSA-N 407.441 4.955 0 50 HJAA CCOc1cc(C(=O)NOCCOc2ccccc2)cc(-c2ccccc2)c1OC 2325866198 DAYCUPGTTPUUQK-UHFFFAOYSA-N 407.466 4.501 0 50 HJAA Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCCC[C@H]4C)c3n2)cc1 848680 BXTQSKCPKBFFLF-CQSZACIVSA-N 402.420 4.738 0 50 HJAA Cc1cc(C(=O)N(CC2CCN(Cc3ccccc3C)CC2)C[C@@H]2CCCO2)c(C)o1 11770625 QURNPAAPHZZVCJ-DEOSSOPVSA-N 424.585 4.738 0 50 HJAA Cc1cc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)cc(C)c1O 12050228 FEYXMNNTJCCHRH-PTLVVNQVSA-N 410.945 4.600 0 50 HJAA CCOC(=O)C1(Cc2ccccc2Cl)CCN(Cc2cc(C(C)C)[nH]n2)CC1 12300825 JRWGYZHAVIKYCC-UHFFFAOYSA-N 403.954 4.575 0 50 HJAA COc1cc(-c2n[nH]cc2CN2CCC[C@H]2c2ccc(F)cc2)cc(OC)c1OC 12304997 ZKBORASCRRWFIV-IBGZPJMESA-N 411.477 4.579 0 50 HJAA COc1ccc(-c2ccccc2NC(=O)[C@H]2CCCN(Cc3cccnc3)C2)cc1 12308050 DINPTYXSOTYZGG-NRFANRHFSA-N 401.510 4.608 0 50 HJAA CC[C@H](NC(=O)CCc1nnc(Cc2c[nH]c3ccccc23)o1)c1ccc(C)cc1 12711621 QKURFWIVKGNGQH-FQEVSTJZSA-N 402.498 4.650 0 50 HJAA COC(=O)CCCC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(SC)cc1 15072107 GEGMGOQXMBRFQA-DEOSSOPVSA-N 422.550 4.707 0 50 HJAA CCn1c(COc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1cc(C)cc(C)c1 17094086 YBULHICQRLZTKL-UHFFFAOYSA-N 424.570 4.841 0 50 HJAA O=C1[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1ccccn1 100082326 NJISHQWUFSGDBB-LDTXMFMOSA-N 404.469 4.505 0 50 HJAA Cc1ccc(C)c(C(=O)N[C@H]2CCCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)C2)c1 169753470 YDTKFUTVLBERND-IBGZPJMESA-N 408.933 4.746 0 50 HJAA CC1=NN(c2ccccc2)[C@@H]2O[C@@]3(C)C[C@@](C)(Oc4c3c(C)nn4-c3ccccc3)[C@H]12 227076463 IEIBUZSTLRNBJL-ZUUNWQIRSA-N 414.509 4.806 0 50 HJAA O=C1[C@H](c2ccccc2)[C@H](c2cccs2)N[C@@H](c2cccs2)[C@H]1c1ccccc1 239415292 UCZYTGZNLXWZAW-LWSSLDFYSA-N 415.583 6.332 0 50 HJAA Cc1cc(-c2ccnc(-n3ncc(C(=O)N4CCCCC4)c3C3CC3)n2)c(C)s1 299790137 BHHOXUJEZKTEBB-UHFFFAOYSA-N 407.543 4.511 0 50 HJAA CCCCc1cc(=O)oc2c(O)c3oc(-c4ccc(OC)cc4)c(CC(=O)O)c3cc12 1848442929 PAZBVPXYICIXND-UHFFFAOYSA-N 422.433 4.890 0 50 HJAA C[C@@H]1CNCC[C@H]1N(C)C(=O)c1ccc(Oc2ccc(Oc3ccccc3)cc2)nc1 1875343227 GFTVEECSENOWEC-WZONZLPQSA-N 417.509 4.736 0 50 HJAA CCOc1cc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)c(OCC)cc1C 2325878989 DNYCRKXUQIUIFB-UHFFFAOYSA-N 404.315 4.900 0 50 HJAA COc1ccccc1[C@H]1Oc2ccccc2C2=C1[C@H](c1ccc(C)cc1)N1NC=NC1=N2 638029 KIYDXTJXEMXNJU-LOSJGSFVSA-N 422.488 4.808 0 50 HJAA COc1ccc2nc(SCCOC(=O)Nc3ccc(Cl)cc3)nc(C)c2c1 1759210 ZRIZRAWAQOMJLD-UHFFFAOYSA-N 403.891 4.941 0 50 HJAA O=S(=O)(c1ccccc1)c1ccccc1C(O)(c1ccccc1)c1ccccc1 4020369 LOCOLSQAWOQOKG-UHFFFAOYSA-N 400.499 4.804 0 50 HJAA COc1ccc(CNc2oc(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)cc1 10233306 AXSXPGYTWDESFO-UHFFFAOYSA-N 420.490 4.795 0 50 HJAA O=C(c1ccc(F)c(F)c1)N(Cc1cccnc1)CC1CCN(C2CCCC2)CC1 12436199 FRYJXSXTLWKIDK-UHFFFAOYSA-N 413.512 4.657 0 50 HJAA CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4cc(Cl)ccc4C)c3)C(=O)[C@H]2C1 18155475 YEANPJRPCLWJOU-OALUTQOASA-N 408.885 4.746 0 50 HJAA O=C1C[C@H](N(Cc2ccccc2)Cc2ccccc2)C(=O)N1c1cccc(Cl)c1 19534877 NJWYFJGZNOVTAE-QFIPXVFZSA-N 404.897 4.674 0 50 HJAA Cc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C[C@H]4CCCO4)c3n2)cc1 20603415 VILHWDNLXBXATI-CYBMUJFWSA-N 421.444 4.627 0 50 HJAA Cc1ccc(COc2ccc(C[C@H](C)NC(=O)c3cccc4c3OCCO4)cc2)cc1 1359806812 OSROQWLAJRPPTA-IBGZPJMESA-N 417.505 4.706 0 50 HJAA Cc1cc2c3c(c1)[C@]1(SCC(=O)N1c1ccc(F)cc1)C(=O)N3C(C)(C)C[C@H]2C 1069740 YGRBMKXOAUNPHR-FATZIPQQSA-N 410.514 4.699 0 50 HJAA COc1ccc(C2(CNC(=O)c3ccccc3Br)CCCC2)cc1OC 1178267 DMMWVHZEDMQTHF-UHFFFAOYSA-N 418.331 4.708 0 50 HJAA Cc1ccccc1-c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C 1312407 AAUJAUVDTKGZIC-UHFFFAOYSA-N 421.551 4.645 0 50 HJAA O=C(Nc1cc(F)ccc1F)c1ccc(COc2c(F)c(F)cc(F)c2F)o1 2782373 NLUDDIXXURERBB-UHFFFAOYSA-N 401.262 4.946 0 50 HJAA Cc1sc(NC(=O)CSc2nnc(Cc3ccccc3)o2)nc1-c1ccccc1 2836713 SKMMOWQZAWPMOQ-UHFFFAOYSA-N 422.535 4.823 0 50 HJAA COc1ccc(NC(=O)[C@H]2CCCN(Cc3ccccc3)C2)cc1OC1CCCC1 4832132 MGFJUSRPCQTGFX-FQEVSTJZSA-N 408.542 4.867 0 50 HJAA Cc1ccccc1OCCCC(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1 9319424 NQXRBJCHVUICTB-UHFFFAOYSA-N 401.919 4.888 0 50 HJAA O=C(Cc1ccsc1)NC[C@@H]1Cc2cc(-c3cnc4ccccc4c3)cc(F)c2O1 11790339 RUMXJQXXEBKGJN-FQEVSTJZSA-N 418.493 4.765 0 50 HJAA COc1ccc(-n2cc(CNCc3cccnc3)c(-c3ccccc3Cl)n2)cc1 12432213 DAPUJKOVTVGNED-UHFFFAOYSA-N 404.901 4.886 0 50 HJAA Cc1ccccc1-c1cccc(CN2CCC[C@@H](CCC(=O)N3CCOCC3)C2)c1 12432475 COODGUSOAVDXFO-QFIPXVFZSA-N 406.570 4.513 0 50 HJAA Cc1cccc(CN2CCC[C@]3(CCN(Cc4nc(-c5ccccc5)no4)C3)C2)c1 14962984 DDFMECPXAFKMHY-VWLOTQADSA-N 402.542 4.533 0 50 HJAA O=C(Nc1cccc(NC(=O)c2cc3ccccc3oc2=O)c1)c1ccccc1Cl 15723479 NJUKQGSHHROOHD-UHFFFAOYSA-N 418.836 4.951 0 50 HJAA O=C(O)c1ccc([S@@](=O)c2ccc(OCc3ccc4ccccc4n3)cc2)cc1 38209663 JWOLRGCOJSZOLL-LJAQVGFWSA-N 403.459 4.679 0 50 HJAA CC(C)(C)c1ccc([C@]2(C)NC(=O)N(CN3CCC[C@H]3c3cccs3)C2=O)cc1 252443991 LNFWCHZNNUOIQJ-MBSDFSHPSA-N 411.571 4.607 0 50 HJAA Cn1nc2c(c1NC(=O)C[C@@H](c1cccc3ccccc13)n1cccc1)CSC2 263588623 WHOBZIBVVFMNDA-NRFANRHFSA-N 402.523 4.740 0 50 HJAA COc1ccc(C(=O)N2CCC[C@@H]2c2nc(-c3ccccc3Cl)no2)cc1F 263617194 MPHZYJFPAHWOPL-MRXNPFEDSA-N 401.825 4.515 0 50 HJAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](OP(=O)(N5CC5)N5CC5)CC[C@@]43C)[C@@H]1CCC2=O 263621536 XSVDHLSLBYJBSG-LEFKJUFISA-N 418.518 4.643 0 50 HJAA biogenic CC[C@H](NCc1cc2ccc(C)cc2nc1N1CCOCC1)c1nc(C)c(C)s1 952873300 UVZFJKRQXBOKGD-FQEVSTJZSA-N 410.587 4.694 0 50 HJAA CC(=O)Nc1ccc(COC(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)cc1 2325747079 AAVNPPAURDLICN-YRNVUSSQSA-N 406.413 4.728 0 50 HJAA CCOC(=O)c1cc(C(=O)c2ccc(C)cc2)n2cnc(-c3ccccc3OC)cc12 637436 FQCHJPDSLWPMIG-UHFFFAOYSA-N 414.461 4.726 0 50 HJAA CCc1ccccc1N(CC(=O)Nc1cccc(C)c1C)S(=O)(=O)c1ccccc1 1139360 ZUCAKVBTLZWKCU-UHFFFAOYSA-N 422.550 4.700 0 50 HJAA O=C(Nc1ccc(Br)cc1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 1158235 GUQVWWNUQJBBNX-UHFFFAOYSA-N 421.722 4.593 0 50 HJAA CCOC(=O)[C@]1(C)C=C(Nc2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1 2297299 LFDLABLSHUCIGH-FQEVSTJZSA-N 405.281 4.658 0 50 HJAA O=C(Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2cc3ccccc3oc2=O)cc1 2406425 AAAHCQGERMXMOI-UHFFFAOYSA-N 409.397 4.819 0 50 HJAA COc1cccc(NC(=O)CCC2CCN(Cc3ccc(O)c(Cl)c3)CC2)c1 12030121 ZVOZAGQKCDMJCP-UHFFFAOYSA-N 402.922 4.685 0 50 HJAA CN(Cc1ccccc1)C[C@H](O)COc1ccc(CNCc2ccc(Cl)cc2)cc1 12314791 ZUOQTBUTCOYDFC-DEOSSOPVSA-N 424.972 4.502 0 50 HJAA COc1ccc(-c2nc(CN3CCN(C4CCCC4)CC3)c(C)o2)c2ccccc12 19840234 MXIUZZYZOMUZNX-UHFFFAOYSA-N 405.542 4.872 0 50 HJAA Cc1nc([C@H](C)N2CCC[C@@](O)(c3ccccc3)CC2)oc1-c1ccc(Cl)cc1 241383464 MVMCQKXKAMRFEU-UUOWRZLLSA-N 410.945 5.738 0 50 HJAA CC(C)[C@@H](NC(=O)c1ccc2c(c1)N=C(O)CO2)c1nc2ccccc2n1C(C)C 252506655 WCBRRZJUALNBOM-OAQYLSRUSA-N 406.486 4.725 0 50 HJAA Cc1ccc(OCc2occc2C(=O)N[C@H](C)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)cc1 825178313 YETUUXCHBDPMLK-SWXLXEMESA-N 409.526 4.617 0 50 HJAA CCCOc1c(Cl)cccc1NC(=O)C12C[C@@H]3C[C@H](C1)CC(n1cncn1)(C3)C2 952868267 HVFLLYHFFWXDMF-MBWAJUJLSA-N 414.937 4.655 0 50 HJAA CC(C)(C)c1ccc(C2CCC(NC(=O)[C@H]3NCCOc4ccccc43)CC2)cc1 1875351547 AAZYJDLZOGVNNJ-HQOBLLPJSA-N 406.570 4.850 0 50 HJAA Cc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N2[C@H]3CC2CCCCC2)cc1 2356157284 IPBSMQJDCZDIAB-SBFWRKJZSA-N 408.586 4.807 0 50 HJAA CCN(CC)S(=O)(=O)c1ccc(-c2csc(Nc3ccc(F)cc3)n2)cc1 756377 MJKLSJGAMCOMOM-UHFFFAOYSA-N 405.520 4.723 0 50 HJAA COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4o3)cc2)cc1 882064 VCZMBCJBMVMONX-UHFFFAOYSA-N 417.490 4.939 0 50 HJAA O=C(O)CCc1ccc(-c2cccs2)n1NC(=O)c1ccc(Cl)cc1Cl 1066568 BIVXTFYMWIZPSV-UHFFFAOYSA-N 409.294 4.925 0 50 HJAA CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CSc3ccccc3)cc2)cc1 1099418 HJLBMOLALHLWBR-UHFFFAOYSA-N 412.536 4.738 0 50 HJAA O=C(NCc1ccccc1)c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O 1110231 BXDPWJXWJKGGED-UHFFFAOYSA-N 421.456 4.576 0 50 HJAA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ncc2c(n1)C[C@H](c1ccco1)CC2=O 1142554 MRINKEFPUDHNGE-JTQLQIEISA-N 417.252 4.933 0 50 HJAA COc1ccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1Br 1183240 CULOZCWLQZHTPF-YBEGLDIGSA-N 404.285 4.694 0 50 HJAA O=C(Nc1cccc(NC(=S)NC(=O)c2ccccc2Cl)c1)c1ccccc1 1217877 JJTYWKJWJYVLBQ-UHFFFAOYSA-N 409.898 4.719 0 50 HJAA O=C(NC[C@@H]1CCCN(C(=O)c2ccsc2)C1)c1ccc(-c2ccccc2)cc1 12463572 BUGKYTPYWIJFPC-SFHVURJKSA-N 404.535 4.697 0 50 HJAA CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2nc(C(C)C)cs2)CC1 15075243 LGMTYYQNJFGDOW-UHFFFAOYSA-N 416.587 4.663 0 50 HJAA Nc1cc2c(cc1C1=Nc3ccccc3C(c3ccccc3)(c3ccccc3)N1)OCO2 252500635 SZONONQHDCQUKS-UHFFFAOYSA-N 419.484 4.971 0 50 HJAA CC(=O)OC[C@H](OC(C)=O)[C@@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]21C 257350092 URKJWXDOTCRSDL-MNJXKVJFSA-N 420.590 4.645 0 50 HJAA O=C(O)[C@H]1CC2(CCSCC2)CN1C(=O)OCC1c2ccccc2-c2ccccc21 1775954812 LKZUGGVHWIHRNL-OAQYLSRUSA-N 423.534 4.608 0 50 HJAA COC[C@@H](c1cccc(C(F)(F)F)c1)N(C)C(=O)c1cc(Cl)nc(Cl)c1 1875365131 BIHSQFSJZLUOPV-ZDUSSCGKSA-N 407.219 4.867 0 50 HJAA COc1ccccc1C(=O)NC(=S)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1 669829 DWFSTDDATJAAFN-UHFFFAOYSA-N 417.490 4.939 0 50 HJAA CCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1ccccc1OC(C)=O 708547 OLGSQQIMNMQBNF-UHFFFAOYSA-N 415.492 4.831 0 50 HJAA CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1ccc(I)cc1 826631 ZOBYHTYCKSCOOK-JQWIXIFHSA-N 410.082 4.821 0 50 HJAA Cc1cc2n(n1)[C@H](C(F)(F)F)C[C@H](C1CC1)N2C(=O)c1cc(-c2ccccc2)on1 2803157 GJSUIHBCHFDFLD-AEFFLSMTSA-N 416.403 4.779 0 50 HJAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(O)c1)Nc1ccccc1-2 2882715 FZXNAIIOYDXTOZ-IBGZPJMESA-N 410.499 4.648 0 50 HJAA COc1ccccc1C(=O)[C@H]1CCCN(C(=O)c2csc(-c3cccs3)n2)C1 11719500 HWFWCNQCOAJPNR-AWEZNQCLSA-N 412.536 4.615 0 50 HJAA CCN(CC)C(=O)[C@H]1CCCN(Cc2nc(-c3ccc4ccccc4c3)oc2C)C1 12004201 NDLQZMOWIZDLMQ-QFIPXVFZSA-N 405.542 4.884 0 50 HJAA O=C(c1cncs1)N1CCC(n2c(COc3ccccc3)nc3ccccc32)CC1 12218470 GCOLJSNOWGUKJQ-UHFFFAOYSA-N 418.522 4.549 0 50 HJAA O=C(NC[C@@H]1CCCN(C(=O)CCCc2ccccc2)C1)c1cccc2ccccc12 12458332 QBRUQPXSULHVEP-QFIPXVFZSA-N 414.549 4.831 0 50 HJAA O=C(CCC1CCN(Cc2nc3ccccc3[nH]2)CC1)Nc1ccc(F)c(Cl)c1 15074670 AHYLIBCROKMYPQ-UHFFFAOYSA-N 414.912 4.986 0 50 HJAA COc1cc(C)c(-c2nc(CN3CCC([C@H](O)c4cccnc4)CC3)c(C)o2)cc1C 20406494 ONTVEMDGIZMLOB-DEOSSOPVSA-N 421.541 4.616 0 50 HJAA Cc1nc2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)Cc2cccs2)CC1 23316556 JTFPDWASNPSZMV-UHFFFAOYSA-N 407.461 4.831 0 50 HJAA CC[C@H](Oc1ccccc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 23379202 HMNAVMCMYZOWRJ-VWLOTQADSA-N 414.549 4.778 0 50 HJAA COc1cc(-c2cc(C)c3cccc(OC)c3n2)cc2c1OCCN(CC1CC1)C2 67817654 AOUSSQDCQJVOEM-UHFFFAOYSA-N 404.510 4.832 0 50 HJAA O=C(c1ccc(-c2cc[nH]n2)cc1)N1CCO[C@H](c2ccc(Cl)c(Cl)c2)C1 92038544 JXWIRNSFSVBDGQ-IBGZPJMESA-N 402.281 4.597 0 50 HJAA Cc1ccc2c(C)nc(S[C@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3=O)nc2c1 100115264 LCNPFNPKUPSFNL-SFHVURJKSA-N 411.914 4.633 0 50 HJAA Cn1cc(Oc2ccccc2C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)cn1 225751346 YQPIAJYVFYHOLG-UHFFFAOYSA-N 411.874 4.637 0 50 HJAA CC(C)n1nccc1[C@H]1CC(=O)Oc2ccc3c(=O)c(-c4ccc(F)cc4)coc3c21 253413372 UPUQJWVBJHEPIN-QGZVFWFLSA-N 418.424 4.818 0 50 HJAA O=C(NCCOc1cccc2cccnc12)c1cccc(N2Cc3ccccc3C2)c1 828172316 OXRAJAHVVGRIAY-UHFFFAOYSA-N 409.489 4.564 0 50 HJAA CCOC(=O)c1ccc(NC(=O)N2CC[C@@H](c3ccccc3C(F)(F)F)C2)cc1 1875311052 LHRFTWPUJVGKHM-OAHLLOKOSA-N 406.404 4.904 0 50 HJAA CC(C)c1ccc(NC(=S)NC(=O)c2ccccc2I)cc1 678877 AIOVVSSCEIOLCA-UHFFFAOYSA-N 424.307 4.541 0 50 HJAA COc1ccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3ccccc3Cl)cc2)cc1 1122409 JMCWEXKIGHAREQ-UHFFFAOYSA-N 423.852 4.641 0 50 HJAA CCSc1nnc2c(n1)O[C@H](c1ccccc1Cl)N(C(C)=O)c1ccccc1-2 1159763 HKJUDVZUDMCGFG-LJQANCHMSA-N 412.902 4.748 0 50 HJAA O=C(N[C@H](Nc1cccc(C(F)(F)F)c1)C(=O)c1ccccc1)c1cccs1 1452575 OPANWOWBQYLXJG-SFHVURJKSA-N 404.413 4.818 0 50 HJAA CC(C)(C)c1cc(C(F)(F)F)nc(SCCCNC(=O)C2CCCCC2)n1 2730242 DJIFLBKVOLZYJI-UHFFFAOYSA-N 403.514 4.972 0 50 HJAA CCOc1ccc(-c2nc(CN(C)Cc3cccc(-n4cccn4)c3)c(C)o2)cc1 12471302 IUBMTHKJKHSRSL-UHFFFAOYSA-N 402.498 4.866 0 50 HJAA COc1ccc(Sc2ccccc2C(=O)CN2CCN(c3ccccc3)CC2)cc1 34847789 YOHSHSOHEXEEJH-UHFFFAOYSA-N 418.562 4.851 0 50 HJAA O=C(Nc1ccc(N2CCCCC2)cn1)C1(c2cccc(Br)c2)CC1 170621497 DUTQJHPODLQMJR-UHFFFAOYSA-N 400.320 4.505 0 50 HJAA Cc1ccc(NC(=O)[C@@H](OC(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c2ccccc2)cc1 221958679 IILCSXJZWJJGRK-UHYAVHOSSA-N 419.521 4.549 0 50 HJAA O=C(Nc1cccc2c(NC(=O)[C@@H]3[C@H]4CCCC[C@H]43)cccc12)C1[C@@H]2CCCC[C@@H]12 239309740 HUUNVNZQBWVCGT-WRVPFMQZSA-N 402.538 5.589 0 50 HJAA CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2C(=O)c1cc(-c2ccco2)nc2c(Cl)cccc12 1857668716 APTZBNQZAXVYCF-JOGUKUGOSA-N 410.901 4.914 0 50 HJAA CCc1n[nH]cc1-c1nc(C[C@H](C)CC)nn1-c1ccc(Br)cc1OC 2325840064 NRXBNOAFPOQVHU-GFCCVEGCSA-N 418.339 4.580 0 50 HJAA CNC(=O)/C(=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccc(Cl)cc1 852144 AUIQSFNFVADHGE-PDGQHHTCSA-N 415.276 4.770 0 50 HJAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC(C)CC4)cc3n2)cc1C 1009229 CDRCVSDVJGSQFU-UHFFFAOYSA-N 416.447 4.904 0 50 HJAA CC(C)C[C@H](C(=O)Oc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 1176063 LWURCYXKERKHDE-QGZVFWFLSA-N 406.265 4.610 0 50 HJAA O=C(c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)N1CCCCC1 1177550 NUCZTYZREXULNA-UHFFFAOYSA-N 410.315 4.928 0 50 HJAA CCCCOc1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1 1787817 WMBVUSTVVDHIEF-UHFFFAOYSA-N 408.498 4.661 0 50 HJAA Cc1nn(C[C@H](O)COc2ccc3cc(Br)ccc3c2)c(C)c1Cl 2855928 WPQAIATVBDTXRC-INIZCTEOSA-N 409.711 4.509 0 50 HJAA Cc1nc(NCc2cccs2)sc1-c1ccn(C[C@@H]2COc3ccccc3O2)n1 12121757 UXSZWZBVIDFJAY-OAHLLOKOSA-N 424.551 4.829 0 50 HJAA CCOC(=O)C1(C[C@H]2CCCCO2)CCN(C(=O)Nc2ccccc2SC)CC1 12205686 NTVFNAORGMKPFM-QGZVFWFLSA-N 420.575 4.545 0 50 HJAA O=C(c1ccccn1)N(Cc1cccc(OCCc2ccsc2)c1)C[C@@H]1CCCO1 15000820 JMZAMGRIYNULBI-QFIPXVFZSA-N 422.550 4.586 0 50 HJAA C[C@H](CC(=O)O)CC(=O)Nc1sc2c(c1C(=O)NC1CCCCC1)CCCCC2 17092400 XMZPCPLLZQAJEA-AWEZNQCLSA-N 420.575 4.519 0 50 HJAA COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccco3)nc21 20603480 QSGPIQJUZIIRNH-UHFFFAOYSA-N 401.394 4.649 0 50 HJAA CC[C@@H](C(=O)Nc1cccc(C)c1C)n1ccc(C(=O)Nc2cccc(C)c2C)n1 20617429 DKGOYCSEQWUXPW-QFIPXVFZSA-N 404.514 4.959 0 50 HJAA CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]21 26504552 RYMZZMVNJRMUDD-KKZPJREQSA-N 418.574 4.586 0 50 HJAA in-vitro CC(C)(C)c1ccc(C(=O)N[C@@H]2CCN(c3cc(-c4ccc(F)cc4)n[nH]3)C2)cc1 169754051 QJBDDYQFFLJEQO-HXUWFJFHSA-N 406.505 4.522 0 50 HJAA C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)CC1 245254643 BPUGHZMUSVNPKN-BZSNNMDCSA-N 413.562 4.546 0 50 HJAA CSc1ccc(-c2noc(-c3cc4n(n3)C[C@H](c3ccc(F)cc3)OC4)n2)cc1 263618969 WHKIRWRZVPWLBO-LJQANCHMSA-N 408.458 4.733 0 50 HJAA CCCCN(Cc1ccco1)C(=O)c1ccc(-c2ccc(-n3cnnc3)nc2C)cc1 534672476 TUVAMLFXJTXTHQ-UHFFFAOYSA-N 415.497 4.673 0 50 HJAA CC[C@@]12C[C@H]3C[C@@](O)(C1)C[C@@](C(=O)NCc1cc(-c4ccccc4Cl)on1)(C3)C2 1506416305 VTDKPDBHSXQVMH-MJXTXFFVSA-N 414.933 4.723 0 50 HJAA CNCCc1cc(OC)c(OC)cc1Cc1nc2ccccc2nc1-c1ccccc1 1857526875 FSWOAKSHOFBNGR-UHFFFAOYSA-N 413.521 4.667 0 50 HJAA COC12CC3C[C@@H](C1)C(NC(=O)c1cc(-c4ccccc4)nc4onc(C)c14)[C@@H](C3)C2 1875252146 NQJHAUQNKNWJLB-YNTJQLAASA-N 417.509 4.522 0 50 HJAA Cc1csc2c(Sc3nnc(-c4ccncc4)n3-c3ccc(F)cc3)ncnc12 1875262558 WOYXIAJEGRYPFX-UHFFFAOYSA-N 420.498 4.933 0 50 HJAA CC(C)[C@@H](C(=O)NCc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)n1cncn1 2325701008 KEQDHZZMLUHFCV-IBGZPJMESA-N 418.419 4.603 0 50 HJAA CN(C(=O)CCCCC(=O)N(C)[C@@H]1C[C@@H]1c1ccccc1)[C@H]1C[C@@H]1c1ccccc1 2325744202 COPSQBNAHXQCQR-YCAMKHIRSA-N 404.554 4.576 0 50 HJAA CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(OCC)cc2)c1 724767 AICPNPHXOIUOBJ-UHFFFAOYSA-N 419.934 4.604 0 50 HJAA O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccccc1Cl 738374 TYYZFTXGLHHMQF-UHFFFAOYSA-N 419.912 4.555 0 50 HJAA O=S(=O)(c1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1)N1CCCC1 752643 UXLBFQFSJPUADM-UHFFFAOYSA-N 419.959 4.992 0 50 HJAA Cc1ccc(-n2c3c(cc(C(=O)Nc4cccc(F)c4)c2=O)C(=O)CC(C)(C)C3)cc1 1139720 LIGMHRWWDRXKBX-UHFFFAOYSA-N 418.468 4.692 0 50 HJAA Cc1cccc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)o2)c1 1167197 XFKKKHHUFXABLG-UHFFFAOYSA-N 424.309 4.995 0 50 HJAA COc1cc(C=O)ccc1OC(=O)c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 1176543 PRJKDGHXKIRHFN-UHFFFAOYSA-N 412.445 4.888 0 50 HJAA CC1=C(C(=O)Nc2ccccc2Cl)[C@H](c2ccc(Cl)cc2Cl)NC(=O)N1 1191918 XURWJLDCPLQMEF-INIZCTEOSA-N 410.688 4.913 0 50 HJAA CCC(C)(C)[C@H]1CCc2c(sc3ncn4nc(CCn5ccc(C)n5)nc4c23)C1 2802095 POAMBCGZDMOORV-HNNXBMFYSA-N 408.575 4.628 0 50 HJAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2Cl)sc2c1CCCC2 3961136 YSSNOXDJSSZLJA-UHFFFAOYSA-N 422.959 4.584 0 50 HJAA COc1ccc([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3S2)cc1O 5441639 LPESUUTXLJEIKH-FQEVSTJZSA-N 409.463 4.726 0 50 HJAA Cc1cccc(C)c1NC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 5648264 WNVFGDFRWBICGI-UHFFFAOYSA-N 415.445 4.800 0 50 HJAA biogenic,in-vitro CCCn1c(SCc2csc(-c3ccc4c(c3)OCO4)n2)nnc1C(C)C 6400351 CHORPDPUQBGQMU-UHFFFAOYSA-N 402.545 4.956 0 50 HJAA CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(Cc2cccc(C(F)(F)F)c2)CC1 11700149 WYMLFKMVVWTZBB-IBGZPJMESA-N 413.480 4.810 0 50 HJAA CN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)[C@@H]1CC=CCC1 11711291 LOSYVBHQZUIQFS-HXUWFJFHSA-N 408.508 4.775 0 50 HJAA CCN1C[C@@H](CN(C)Cc2nc(-c3cccc(Oc4ccccc4)c3)oc2C)CC1=O 11878529 ABZHYZFGMOHIPZ-LJQANCHMSA-N 419.525 4.743 0 50 HJAA Cc1ncsc1CCN(C)C(=O)c1csc2nc(-c3ccccc3Cl)cn12 12437925 NIIIPBDYWDXLRA-UHFFFAOYSA-N 416.959 4.796 0 50 HJAA Cc1nc(C)c(CN2CCC[C@H](C(=O)Nc3ccc(-c4ccco4)cc3)C2)nc1C 12438700 SCKGYYHPZDKEIQ-FQEVSTJZSA-N 404.514 4.513 0 50 HJAA O=C(c1cc(-c2ccccc2)[nH]n1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccn1 13595259 MVVGMUQMRRBBIF-RUZDIDTESA-N 419.488 4.741 0 50 HJAA CCOC(=O)Nc1ccc2c(c1)N(C(=O)NCCCN(C)C)c1ccccc1S2 22341303 TZPSICWNKOKBLL-UHFFFAOYSA-N 414.531 4.519 0 50 HJAA Fc1cccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=N3)c1 25783677 LOMYIKGLNOYMGK-GOTSBHOMSA-N 414.415 4.769 0 50 HJAA COc1cc(C)ccc1OCC(=O)N1CCCCC[C@@H]1c1noc(-c2ccccc2)n1 170593329 SHDNBCKHEUJTDL-LJQANCHMSA-N 421.497 4.576 0 50 HJAA CCOC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1C[C@@H](C(C)C)OC2 1123516 JVQGRIZIAZTRPP-INIZCTEOSA-N 418.584 4.509 0 50 HJAA CC1=CC(C)(C)N(C(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)c2cc(C)c(C)cc21 1206544 FARMRPAJGORFFR-KRWDZBQOSA-N 402.494 4.517 0 50 HJAA CCCCOc1ccccc1NC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 1777500 PTOPSFDLBPWLIT-UHFFFAOYSA-N 414.461 4.918 0 50 HJAA CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(F)cc2)sc2c1CCCCC2 2084534 NKVOQAXTJIZOSP-CYBMUJFWSA-N 405.491 4.739 0 50 HJAA CCc1cccc(C)c1NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1CC 2522910 VLRZSPLSJJYZBA-UHFFFAOYSA-N 415.584 4.696 0 50 HJAA CCOc1cc(CN[C@@H](C)c2ccccc2)ccc1OCC(=O)NCc1ccccc1 5027763 KSQKRTWPTOODLD-FQEVSTJZSA-N 418.537 4.631 0 50 HJAA Cc1cccc(N2CCN(C(=O)c3cc(C[C@@H](C)c4ccccc4)no3)CC2)c1C 12099183 JCGGVIMDUDKBDS-LJQANCHMSA-N 403.526 4.600 0 50 HJAA Cc1cccc(N2CCN(Cc3c[nH]nc3-c3ccc(-c4ccccc4)cc3)CC2)n1 12313974 PXJUYWWFFQOXBS-UHFFFAOYSA-N 409.537 4.769 0 50 HJAA COCCN1CC[C@@H](CN(C)Cc2cn(C)nc2-c2ccc(C3CCCCC3)cc2)C1 14958432 WPUHSAZXOHUABL-NRFANRHFSA-N 424.633 4.535 0 50 HJAA COc1ccc(CN2CCOc3c(O)cc(-c4cccs4)cc3C2)c(OC)c1C 14979401 LOSYGNQDLPSKGA-UHFFFAOYSA-N 411.523 4.841 0 50 HJAA Cc1ccccc1-n1ncc([C@H](C)NC(=O)c2c[nH]nc2-c2ccccc2F)c1C 15070881 BMEQNBXOGLQCIA-HNNXBMFYSA-N 403.461 4.509 0 50 HJAA O=C(c1nc2sccn2c1CNC(c1ccccc1)c1ccccc1)N1CCCC1 55153367 UZKCHOPVRHVTJA-UHFFFAOYSA-N 416.550 4.511 0 50 HJAA O=C(N[C@H](CCc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 95749088 KUXCZWSGUCCUBR-HSZRJFAPSA-N 419.452 4.750 0 50 HJAA CC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](C(F)(F)F)CN2C(=O)OC(C)(C)C 97463379 JYEHSLBGFOUCEE-ZDUSSCGKSA-N 408.461 4.575 0 50 HJAA Cc1nc(N2CCC(NC(=O)c3ccc(C(C)(C)C)cc3)CC2)cc(C(F)(F)F)n1 221644209 QNFMEPUSWWOVIZ-UHFFFAOYSA-N 420.479 4.500 0 50 HJAA C[C@@H]1CCN(C(=O)c2ccc(CS(=O)(=O)c3ccccc3)cc2)[C@@H]2CCCC[C@@H]12 229780565 ZHYUYIZENIZSRB-YFXJRYMSSA-N 411.567 4.701 0 50 HJAA C[C@@H](NC(=O)N1CCCN(c2ccccc2)CC1)c1ccc(-c2ccncc2)cc1 470492183 CZWATLCRVHCYKD-HXUWFJFHSA-N 400.526 4.732 0 50 HJAA Cc1cc(N2C[C@@H](O)[C@H](Cc3ccc4ccccc4n3)C2)nc2cc3c(cc12)CCC3 1529103386 AIMLNEIORSJMDB-QFQXNSOFSA-N 409.533 4.620 0 50 HJAA Cc1cc(-n2c(C)cc(C(=O)COC(=O)c3oc4ccccc4c3Cl)c2C)no1 1875345411 ZORRECATSQIPFF-UHFFFAOYSA-N 412.829 4.830 0 50 HJAA COc1cccc([C@H](NC(=O)c2nnc3c(F)cccc3c2O)C2CCCCC2)c1 2325842178 QGWSVJPZFZZLSW-LJQANCHMSA-N 409.461 4.535 0 50 HJAA O=S(=O)(c1ccccc1)c1nc(Cc2ccccc2)oc1NCc1ccccc1 626221 VUEGLEFNYCFRDP-UHFFFAOYSA-N 404.491 4.710 0 50 HJAA O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(Cn2cc(Br)cn2)o1 689006 NNYRRVMAQBTSTA-UHFFFAOYSA-N 414.181 4.558 0 50 HJAA COC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2)sc2c1CCCC2 1773629 HPBKEZXIZLDFHK-UHFFFAOYSA-N 407.919 4.865 0 50 HJAA COc1ccc(-n2c(SC)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)cc1 1822710 IVJIIUXQSADZOI-UHFFFAOYSA-N 404.535 4.998 0 50 HJAA biogenic CCC(=O)Nc1ccc(C(=O)OCc2ccc(C(=O)Oc3ccccc3)cc2)cc1 2844379 XPCMDEZONLXFTP-UHFFFAOYSA-N 403.434 4.611 0 50 HJAA COc1ccc(OC)c(-c2nc(CN(C)[C@@H](C)c3nc(C)sc3C)c(C)o2)c1 11662440 QSUNNGSEVONLCB-LBPRGKRZSA-N 401.532 4.934 0 50 HJAA O=C(CCC1CCN(C(=O)C2=CCCCC2)CC1)N1CCC(Cc2ccccc2)CC1 12710393 YUUBSGCENGXHCS-UHFFFAOYSA-N 422.613 4.987 0 50 HJAA Cc1ccc(C(=O)N2CCC[C@@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)cn1 12717997 JIKJZEGFTZVOFX-OAQYLSRUSA-N 400.478 4.917 0 50 HJAA CN(C(=O)c1csc(-c2cccs2)n1)[C@H]1CCCN(CCc2ccccc2)C1 12835326 IXRVIFDUGDHLCV-SFHVURJKSA-N 411.596 4.651 0 50 HJAA CC(=O)c1ccc(NC(=O)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1 17083348 POTGIFWLVAGSDJ-UHFFFAOYSA-N 406.313 4.546 0 50 HJAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(C3CC3)nc21 20603895 RUNXBNOKYHVUEA-UHFFFAOYSA-N 407.417 4.738 0 50 HJAA CCN(CC)CCC[C@@H](C)Nc1nc(C)cc(Nc2ccc3nc(C)cc(N)c3c2)n1 29042302 DEFBCZWQLILOJF-MRXNPFEDSA-N 421.593 4.890 0 50 HJAA in-vitro CCc1nn2c(nnc3c(=O)n([C@H]4CCCC[C@@H]4C)ccc32)c1-c1ccc(F)cc1 40391677 LIFGWHIGSFIDAS-KSSFIOAISA-N 405.477 4.559 0 50 HJAA FC(F)Oc1ccc([C@H]2C=C(c3ccccc3OC(F)F)Nc3ncnn32)cc1 101189490 NYSYNYZTBUWJTH-OAHLLOKOSA-N 406.339 4.537 0 50 HJAA COc1ccc(C2=NN(C(=O)CCC(=O)O)[C@@H](c3ccc(Cl)c(Cl)c3)C2)cc1 170618450 MSTBHFGTCJCFHO-GOSISDBHSA-N 421.280 4.545 0 50 HJAA O=C(N[C@H]1CCOc2c(Cl)cccc21)N1CCC(C(F)(F)F)(C(F)(F)F)C1 170630123 DGOXQPYBDJZLLW-NSHDSACASA-N 416.749 4.690 0 50 HJAA COC(=O)CCN(C(=O)N(C)[C@H](C)c1sc(C(C)C)nc1C)c1cccc(F)c1 225646464 JSODXGHTVYUNTN-OAHLLOKOSA-N 421.538 4.897 0 50 HJAA CC1(C)C[C@@H](O)c2c(OCC(=O)Nc3ccc(SC(F)F)cc3)cccc2O1 225824634 LHYXQSWJDBIFPZ-CQSZACIVSA-N 409.454 4.613 0 50 HJAA Fc1ccc([C@H]2Cn3nc(-c4nc(-c5ccc(Cl)c(F)c5)no4)cc3CO2)cc1 263616336 IDOGPDCQEUJNIG-GOSISDBHSA-N 414.799 4.803 0 50 HJAA CC[C@H](c1ccccc1)c1nnc(NC(=O)Nc2ccc(C)c(NC(C)=O)c2)s1 303535573 FKNKDXVVEGEFGX-QGZVFWFLSA-N 409.515 4.991 0 50 HJAA Cc1noc(C)c1CN1CCc2c(C(=O)N[C@@H](C)C3CCCCC3)csc2C1 426405131 LMMYPJORLYSXSI-AWEZNQCLSA-N 401.576 4.610 0 50 HJAA CC(C)C(=O)Nc1ccc(NC(=O)[C@@H]2CCCN(C3CCCCC3)C2)cc1Cl 952981646 JNXNDQXOVBCUBZ-MRXNPFEDSA-N 405.970 4.918 0 50 HJAA Cc1nc(-c2cc(C(=O)N(C)c3nc4c(s3)COc3ccccc3-4)n(C)c2)cs1 2325725119 MZKQDVODWSPNKD-UHFFFAOYSA-N 422.535 4.750 0 50 HJAA CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](CC)C2 648031 KBVKWJXFNDWQAG-QAPCUYQASA-N 414.571 4.775 0 50 HJAA O=C(CSCc1ccc(Cl)cc1)Nc1ccc(C(=O)Nc2nccs2)cc1 1208600 JZAWDBQCTKFXNI-UHFFFAOYSA-N 417.943 4.921 0 50 HJAA Cc1ccc(COC(=O)c2[nH]c3c(c2C)C(=O)C[C@@H](c2ccc(N(C)C)cc2)C3)cc1 4794586 WIOGHOZCTQHLQO-FQEVSTJZSA-N 416.521 4.967 0 50 HJAA O=C(/C=C/c1ccccc1)O[C@@H]1CCCN(Cc2cccc(Br)c2)C1 5010386 VMPAGWCLVKJQEU-YVNCXZRQSA-N 400.316 4.670 0 50 HJAA CC1=C(CCN2CCC3(CC2)C[C@H]3C(=O)N2C[C@H](C)O[C@H](C)C2)C(C)(C)CCC1 12039643 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C[C@H]1CCc2nc(NC(=O)c3c[nH]nc3-c3cccc(OC(F)F)c3)sc2C1 463429203 HXGKDGXNWLXNJD-JTQLQIEISA-N 404.442 4.512 0 50 HJAA COc1cccc(C(=O)COC(=O)c2cccc(NC(=O)c3ccc(Cl)cc3)c2)c1 991859 JTGPKDXFGGDJRP-UHFFFAOYSA-N 423.852 4.641 0 50 HJAA CC[C@H]1CCc2c(sc(NC(=O)c3ccc(Br)o3)c2C(=O)OC)C1 997481 LSQMHYNMKXOKIB-VIFPVBQESA-N 412.305 4.657 0 50 HJAA CCn1c(COc2cc(C)cc(C)c2)nnc1SCC(=O)Nc1cccc(C)c1C 2871451 JRXKUXCHBBTWFP-UHFFFAOYSA-N 424.570 4.841 0 50 HJAA CCCC[C@H](C(=O)OC)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 3002985 QSAXLDFTRBETGX-ZCFIWIBFSA-N 413.084 4.628 0 50 HJAA Cc1ccccc1CN1C(=O)[C@@](O)(c2c[nH]c3ccccc23)c2cc(Cl)ccc21 4544059 UCRDJPSXMXMKCG-DEOSSOPVSA-N 402.881 4.912 0 50 HJAA Cc1cc(F)ccc1S(=O)(=O)Nc1cc2c(C(=O)O)c(C)oc2c2ccccc12 4660891 QBWKRCVJFTZXAB-UHFFFAOYSA-N 413.426 4.841 0 50 HJAA Cc1c([C@H](C)NC(=O)c2ccc(CN3CCCCC3)cc2)cnn1-c1ccccc1 12718964 WLMAPFSCQOMXSJ-IBGZPJMESA-N 402.542 4.658 0 50 HJAA COc1ccc(C(=O)NC2CC2)c(OC2CCN(C3CCCCCCC3)CC2)c1 12744955 DFRWCWOFPSBLOX-UHFFFAOYSA-N 400.563 4.544 0 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409.298 4.703 0 50 HJAA O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)Nc1cccc(C(F)(F)F)c1 9261021 WGAAAJXZBOTCBI-UHFFFAOYSA-N 412.824 4.875 0 50 HJAA Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)c1ccc2c(c1)OCO2 10039118 ZKBIBBKNUMQKBT-UHFFFAOYSA-N 422.444 4.863 0 50 HJAA O=C([C@H]1CCC(=O)N(C2CCCCCC2)C1)N1CCC2(C=Cc3ccccc32)CC1 11663051 GUFIECFFKOTHKE-NRFANRHFSA-N 406.570 4.535 0 50 HJAA CO[C@H]1[C@H](NC(=O)c2cccs2)c2ccccc2C12CCN(CCC(C)C)CC2 12194869 MFMJEWIUDBWQMH-YADHBBJMSA-N 412.599 4.628 0 50 HJAA Cc1nc(C)c(CN2CCC[C@@H](C(=O)Nc3ccc(-c4ccco4)cc3)C2)nc1C 12438699 SCKGYYHPZDKEIQ-HXUWFJFHSA-N 404.514 4.513 0 50 HJAA COc1ccc(CCN2CCC[C@@H](CN(C)C(=O)Nc3cc(C)ccc3C)C2)cc1 12595164 DVGNCKKBGAAUMN-QFIPXVFZSA-N 409.574 4.730 0 50 HJAA Cc1ccc(COc2ccc(C[C@H](C)NC(=O)c3c(F)ccc4c3OCO4)cc2)cc1 1358147982 FDMVHRKZYSKFKH-KRWDZBQOSA-N 421.468 4.803 0 50 HJAA CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](COc3ccccc3C)C2)c(Cl)c1 1506399053 JKEUNWNMLRHZAV-QGZVFWFLSA-N 400.906 4.538 0 50 HJAA C[C@@H](NC(=O)NCCCN1CCCC[C@H]1C)c1ccc(Oc2cccnc2)c(F)c1 1875260898 DXAYMXSXPCZUFF-QZTJIDSGSA-N 414.525 4.638 0 50 HJAA O=C(NS(=O)(=O)c1cccc2ccccc12)c1cc(-c2ccc(F)cc2)cs1 1875345214 VWMNVUNLWKFMFT-UHFFFAOYSA-N 411.479 4.826 0 50 HJAA C[C@]12CC[C@H](OC(=O)CCN3CCCC3)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12 2080868488 HKTXNASFTOEERZ-VEPUTGGDSA-N 413.602 4.916 0 50 HJAA CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc3ccccc3c2)c1 622052 DGWDTDLRCHREGB-UHFFFAOYSA-N 411.914 4.969 0 50 HJAA O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1cccc(Cl)c1 677238 SZLNIGHUQAMAIY-UHFFFAOYSA-N 407.923 4.595 0 50 HJAA COc1cccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)c1 1183237 KYNHKLFYOCTQQL-UHFFFAOYSA-N 415.312 4.738 0 50 HJAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)OC(C)C)c(Cl)c3n2)cc1 1209213 MKLDTMQXEAPJKH-UHFFFAOYSA-N 413.783 4.642 0 50 HJAA Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)/C=C/c1cnn(C)c1C 2769176 BIHQSDIDSAPCFT-SOFGYWHQSA-N 418.328 4.549 0 50 HJAA COCc1cc(C)nc2sc(C(=O)Nc3ccc(Br)c(C)c3)c(N)c12 6430081 KONQNCPORTZQIS-UHFFFAOYSA-N 420.332 4.657 0 50 HJAA CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2ccc3ncccc3c2)CC1 11937443 NOYGYLCMLRKVEH-UHFFFAOYSA-N 418.537 4.631 0 50 HJAA Cc1c(C(=O)NC2CCCC2)sc2ncnc(NCCc3c[nH]c4ccccc34)c12 11967904 IPGQKHNJWDYXNZ-UHFFFAOYSA-N 419.554 4.808 0 50 HJAA CCn1c2ccccc2c2cc(CN3CCN(C(=O)c4cccc(F)c4)CC3)ccc21 19773527 BTPNUKYNSXPLND-UHFFFAOYSA-N 415.512 4.912 0 50 HJAA Cc1cc(Nc2ccc(NC(=O)Nc3ccccc3F)cc2)nc(N2CCCC2)n1 72117638 AUIGGAHJCLFYFZ-UHFFFAOYSA-N 406.465 4.912 0 50 HJAA O=C([C@H]1CCCN(c2ncccc2C(F)(F)F)C1)N1CCC[C@H]1c1cccs1 497615151 HUYHNHCJLKSLLV-HOCLYGCPSA-N 409.477 4.742 0 50 HJAA COc1ccc(C2(C(=O)N(C)C[C@H]3CCN(c4ccccc4)C3)CCCC2)cc1OC 952862708 PXPRAENMQFBKKV-HXUWFJFHSA-N 422.569 4.501 0 50 HJAA CNc1ccc(Cl)c(C(=O)O[C@@H](C)C(=O)N[C@@H](C)c2ccc3ccccc3c2)c1 2325861917 CUBSTMVSHQQIRI-GJZGRUSLSA-N 410.901 4.958 0 50 HJAA CC(C)OC(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 950720 OTZPGOPXAWXEIK-ZDUSSCGKSA-N 402.830 4.958 0 50 HJAA biogenic CC1=Nc2ccccc2N=C(NC(=O)CSc2nnc(C)s2)[C@@H]1c1ccccc1 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ANEMOHGYPAUDGA-UHFFFAOYSA-N 403.223 4.595 0 50 HJAA Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(Cl)cc4)c(=O)c23)cc1 951887 GAQPBLUELSEHQT-UHFFFAOYSA-N 409.898 4.726 0 50 HJAA COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CSc1ccccc1 1149779 YFEJJDIERVRNHI-UHFFFAOYSA-N 422.506 4.687 0 50 HJAA CC1=C(C(=O)Nc2ccc(C)cc2)[C@@H](c2c(Cl)cccc2Cl)NC(=S)N1 1156505 SESHCQIYODBRPP-KRWDZBQOSA-N 406.338 4.733 0 50 HJAA Cc1ccc(SCc2cc(=O)[nH]c(Nc3nc(C)c4cccc(C)c4n3)n2)cc1 1283369 UQPCRSYSSHTFIA-UHFFFAOYSA-N 403.511 4.674 0 50 HJAA Cc1cc(C)c(OCC(=O)Nc2ccccc2OC(F)F)c(Br)c1 1312010 SJDCDKKNLKEKQR-UHFFFAOYSA-N 400.219 4.685 0 50 HJAA Cc1cccc(-c2noc(CN(C(=O)COc3ccc(Cl)cc3C)C(C)C)n2)c1 2873891 QUGLMLPBNWRKMG-UHFFFAOYSA-N 413.905 4.823 0 50 HJAA CC(C)C(=O)Nc1ccc(C(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)cc1 4814251 SUGHDWQZOZJZNP-UHFFFAOYSA-N 414.918 4.629 0 50 HJAA CC1=C(C(=O)OCc2ccc(C)cc2)[C@@H](c2ccc(Cl)cc2Cl)CC(=O)N1 4913363 BZQWNRJDTHHMQR-QGZVFWFLSA-N 404.293 4.923 0 50 HJAA Cc1c(C(=O)NC[C@H](C)c2ccccc2)sc2ncnc(NCc3ccco3)c12 12097659 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CNC(=O)Nc1ccc(C(=O)N(C2CC2)C2CC(c3ccccc3C)C2)c(Cl)c1 1875303002 QYTNIHWJDUGRSC-UHFFFAOYSA-N 411.933 4.951 0 50 HJAA CC(C)[C@@H](c1ccccc1)S(=O)(=O)NC(=O)c1cccn1[C@@H](C)Cc1ccccc1 1875343883 XPQGLSOQFKMUDF-CVDCTZTESA-N 424.566 4.749 0 50 HJAA O=C(c1cnnn1-c1cccc(Cl)c1Cl)N1CCC[C@@H]1c1cc(F)ccc1F 2325818485 FITCSHATMISBTB-OAHLLOKOSA-N 423.250 4.830 0 50 HJAA CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(OC(C)=O)cc12 623889 MTBVZESNBUQNOO-UHFFFAOYSA-N 403.228 4.964 0 50 HJAA biogenic COc1cccc(OC)c1C(=O)Nc1cccc(-c2cc3ccccc3oc2=O)c1 1112904 FHJYLGDEXRPLIV-UHFFFAOYSA-N 401.418 4.730 0 50 HJAA CCCCNC(=O)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F 2305864 IZDBQPAKIKRRCQ-CHWSQXEVSA-N 400.832 4.727 0 50 HJAA Cc1cc(N2CCN(C3CCCC3)CC2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1 2372957 QTNYUUCTVIMUOM-UHFFFAOYSA-N 409.965 4.731 0 50 HJAA CCOC(=O)c1c(-c2ccco2)csc1NC(=O)c1cc2ccccc2oc1=O 2763941 WMCJNJLQSFFRPU-UHFFFAOYSA-N 409.419 4.544 0 50 HJAA COc1ccccc1-c1cc(C(=O)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)no1 4880870 SLZZDTPRLWDLMX-UHFFFAOYSA-N 420.444 4.603 0 50 HJAA COc1cc(CNC2CCCCC2)cc(Br)c1OCc1cccnc1 4942935 GVWFJUHEPCCXCY-UHFFFAOYSA-N 405.336 4.854 0 50 HJAA Cc1ccc(NC(=O)N2CCC(CO)(Cc3ccccc3C(F)(F)F)CC2)cc1 11878164 LVPXDWKQNHXSIH-UHFFFAOYSA-N 406.448 4.863 0 50 HJAA CN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)c1ccccc1 12507529 HTDYICQXKCAVDJ-UHFFFAOYSA-N 404.476 4.732 0 50 HJAA Cc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4Cl)Oc4ccccc4[C@H]3C2)cc1 239403357 RVXTVGBYGDFFIX-GGAORHGYSA-N 409.316 6.544 0 50 HJAA COc1cc(CNc2ccc(N3CCOCC3)cc2)ccc1OCc1ccccc1F 677803 LGADGJWSFOMGJE-UHFFFAOYSA-N 422.500 4.862 0 50 HJAA O=C(NC(=S)Nc1cccc(NC(=O)c2ccco2)c1)c1ccc2ccccc2c1 678850 VWUZWMPIJLBGOC-UHFFFAOYSA-N 415.474 4.812 0 50 HJAA COc1ccc([C@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2ccc(C)cc2)cc1 754405 RZUPXLYWGFALLA-HSZRJFAPSA-N 406.507 4.544 0 50 HJAA CCc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1 1159467 RPDGSZRPOFDQBM-UHFFFAOYSA-N 415.522 4.623 0 50 HJAA COc1cc(OC)cc(C(=O)OCCSc2nc(C)c3cc(C)c(C)cc3n2)c1 2314542 GOTHVFWGLRLJRV-UHFFFAOYSA-N 412.511 4.521 0 50 HJAA C[C@H](Oc1ccc(Br)cc1)C(=O)N1CCC(Cc2ccccc2)CC1 2850680 GQYCPUNBHOYRIQ-INIZCTEOSA-N 402.332 4.698 0 50 HJAA COc1ccccc1OCCOCCOc1ccc(Cl)cc1Br 2985604 PJNNXIYLZIFVHS-UHFFFAOYSA-N 401.684 4.586 0 50 HJAA CC(C)Oc1ccc(C(=O)Nc2ccc(I)cc2Cl)cc1 2995023 WERGUCWVVXTMAM-UHFFFAOYSA-N 415.658 4.984 0 50 HJAA COC(=O)c1c(NC(=S)Nc2ccc(Br)cc2)sc2c1CCC2 6288205 BDSMIDRMKJTMMQ-UHFFFAOYSA-N 411.346 4.595 0 50 HJAA CN(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)NCCc1cccc(Cl)c1 11909945 CKLXCDFJOZDVCM-UHFFFAOYSA-N 422.956 4.806 0 50 HJAA O=c1c(CN2CCc3c([nH]c4ccccc34)[C@H]2c2ccccn2)coc2ccccc12 12297853 CPCZNMIDNLWUIX-RUZDIDTESA-N 407.473 4.817 0 50 HJAA COc1ccc2cc(C(=O)[C@H]3CCCN(C(=O)c4ccnc(Cl)c4)C3)ccc2c1 12315377 DAVBOXCOOAJWFT-IBGZPJMESA-N 408.885 4.632 0 50 HJAA O=C(NC[C@H]1CCCO1)c1cccc(NC(=O)c2ccc(-c3ccccc3)cc2)c1 12404220 FPEPFSHCMAEZAW-HSZRJFAPSA-N 400.478 4.515 0 50 HJAA CCOc1ccccc1CN(C)[C@@H](c1ccccc1)c1nnnn1-c1ccccc1C 16677726 WJLBBVKRUNXXEE-DEOSSOPVSA-N 413.525 4.591 0 50 HJAA Clc1cccc(-n2nnnc2NCc2ccccc2Oc2ccccn2)c1Cl 66251405 GMVNBKZQJFRFAR-UHFFFAOYSA-N 413.268 4.769 0 50 HJAA in-vitro CC(C)N1CCC(N2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)CC1 67562964 BRKSGXYVBBMFPH-UHFFFAOYSA-N 400.950 4.780 0 50 HJAA O=C1[C@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1CCc1ccccc1 245326991 NMCHFINFRORNIA-ASDGIDEWSA-N 407.513 4.968 0 50 HJAA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(OC(C)=O)C(C)=O)C1 253612341 JLYQTAVPLWZAFP-MVKKGCRCSA-N 416.558 4.772 0 50 HJAA O=C(/C=C/c1nc2ccccc2o1)N[C@@H](Cc1ccc(Cl)cc1)c1ccccn1 1875255118 GMRHOUXOGAOEET-SJFMBGHLSA-N 403.869 4.990 0 50 HJAA C[C@H](Nc1ncc(C(=O)NCc2ccc3ccoc3c2)cc1Cl)c1cccnc1 1875260163 DSNIIDOJZWOERU-AWEZNQCLSA-N 406.873 4.979 0 50 HJAA Cn1nc(-c2ccncc2)cc1C(=O)OCc1ccc(F)c(-c2ccccc2F)c1 2325861892 BTTKNDJXFXGDRO-UHFFFAOYSA-N 405.404 4.784 0 50 HJAA Cc1ccccc1OCC(=O)Nc1ccc(I)cc1C(C)C 680887 CFKIZFWXNRLEEX-UHFFFAOYSA-N 409.267 4.741 0 50 HJAA CC[C@@H](C(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1)c1ccccc1 1116158 PPQXZDGSEDMLDI-LJQANCHMSA-N 402.450 4.769 0 50 HJAA COc1cccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3)cc2)c1 1163015 FGTDFTCAYYCPBY-UHFFFAOYSA-N 423.852 4.641 0 50 HJAA COc1ccc(-c2cc(C(=O)NCCc3ccccc3)c3ccccc3n2)c(OC)c1 2741361 CISIPSLLRUCEEE-UHFFFAOYSA-N 412.489 4.892 0 50 HJAA Cc1cc(C)cc(C[C@@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@H](C)C(=O)O)c1 4689648 LCZLECYRVQXITQ-KBXCAEBGSA-N 409.404 4.720 0 50 HJAA Cc1ccc2oc(=O)c3cc(C(=O)NCCCN4[C@@H](C)CCC[C@@H]4C)sc3c2c1 4939811 AKOHFIRCIWWYPH-HOTGVXAUSA-N 412.555 4.699 0 50 HJAA Cc1ccc(C)c(-n2c([C@H](C)Cn3nc(C)c(Br)c3C)n[nH]c2=S)c1 6627144 DWRBYNFLOQQTSN-GFCCVEGCSA-N 420.380 4.926 0 50 HJAA Cc1nnc(-c2cccc(NC(=O)[C@H]3CCCCN3C(=O)CC3=CCCCC3)c2)s1 12577057 AQXFBQZGIILCSD-HXUWFJFHSA-N 424.570 4.724 0 50 HJAA 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 13298318 UWFYSQMTEOIJJG-TZUMYIIWSA-N 416.945 4.608 0 50 HJAA COC(=O)c1c(NC(=S)Nc2cc(C(C)(C)C)ccc2O)sc2c1CCC2 17083015 QAMILCITZILTTE-UHFFFAOYSA-N 404.557 4.835 0 50 HJAA O=C(O)CCCC(=O)Nc1scc(-c2ccccc2)c1C(=O)NCc1ccccc1 17093119 KPKYSDVGEZRRNY-UHFFFAOYSA-N 422.506 4.539 0 50 HJAA O=C(Nc1ccc(-n2cccn2)cc1)[C@@H]1CCCCN1Cc1ccc(Cl)s1 20538495 FZTRROXWFXGLRP-SFHVURJKSA-N 400.935 4.580 0 50 HJAA C[C@H]1CC[C@@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(Br)cc1F 216625586 BWBAYLDCGGSPNA-UGSOOPFHSA-N 412.324 4.644 0 50 HJAA CC(=O)O[C@@H](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 257355768 COXXOOWTEWCQRW-WFZAMPOMSA-N 420.590 4.644 0 50 HJAA CC(C)(C)NC(=O)[C@@H]1CCCC[C@@H]1C(=O)Nc1c(-c2ccccc2)cnn1C(C)(C)C 1506412961 GBGPJEYEFAUNGQ-RBUKOAKNSA-N 424.589 4.965 0 50 HJAA Cc1ccccc1C1CC(N(C(=O)c2ccc(NCC(F)(F)F)nc2)C2CC2)C1 1875261348 PEKKCYUZSBMDSM-UHFFFAOYSA-N 403.448 4.915 0 50 HJAA C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)NCc1cccc(F)c1)OCCO3 1875341173 JJHVPKXGZNUWHK-MRXNPFEDSA-N 410.489 4.695 0 50 HJAA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccco4)cc3)oc2c1 1183477 PNHNMLGFSJLITF-PKNBQFBNSA-N 403.463 4.923 0 50 HJAA CCOC(=O)c1c(NC(=O)CCCOc2cccc(C)c2)sc2c1CCCC2 1773754 DNGAOFRPSWVWTB-UHFFFAOYSA-N 401.528 4.910 0 50 HJAA COc1cccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(C)cc4)ccc3o2)c1 2978964 MNPHHYZEQIBQGM-UHFFFAOYSA-N 417.490 4.939 0 50 HJAA Cc1csc(SCC(=O)N[C@H]2CCCc3c2cnn3-c2cccc(C)c2C)n1 11700731 QTDYUJPFPWWDRR-KRWDZBQOSA-N 412.584 4.540 0 50 HJAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(C(=O)CC2CCCC2)C1 11879903 SFPQZYSMVOTLKP-QGZVFWFLSA-N 406.954 4.886 0 50 HJAA O=C(NC1CCCC1)c1ccc(OC2CCN(C3CCSCC3)CC2)c(Cl)c1 11950810 JEHGABRGHVLVGB-UHFFFAOYSA-N 423.022 4.751 0 50 HJAA O=C(Nc1ccc2c(c1)CN(C(=O)Cc1ccsc1)CC2)c1ccccc1Cl 12002095 MYYNQOKPURZOLR-UHFFFAOYSA-N 410.926 4.781 0 50 HJAA O=C(c1ccccc1O)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 20509399 OGAVANMOCWPBFA-QHCPKHFHSA-N 406.913 4.593 0 50 HJAA CC(C)[C@@H](NC(=O)c1cc(-c2ccccn2)[nH]n1)c1nc2ccccc2n1C(C)C 252494041 NJIMMZHVLHAALC-OAQYLSRUSA-N 402.502 4.529 0 50 HJAA Cc1ccc([C@H]2Cn3nc(-c4nc(-c5ccc(Cl)c(F)c5)no4)cc3CO2)cc1 263615727 DVNXHIMVTSJBLT-LJQANCHMSA-N 410.836 4.973 0 50 HJAA Cc1cc(C)c(S(=O)(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)cc1C 1776004514 LIWGFRRBTWEKNT-UHFFFAOYSA-N 410.491 4.737 0 50 HJAA Cc1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccccc1 623009 NOJXMLZKGZPAFW-UHFFFAOYSA-N 414.534 4.897 0 50 HJAA COc1ccc([C@@H]2[C@H](Oc3ccccc3C)C(=O)N2c2ccc(F)cc2)cc1OC 720727 FFLVBTVPLFNGFL-PKTZIBPZSA-N 407.441 4.687 0 50 HJAA O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc2c(Br)cccc12 841579 PXIXYYOQMSAKQQ-UHFFFAOYSA-N 411.299 4.691 0 50 HJAA Cc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2cccc(F)c2)cc1 1185126 GBZCRMFXHXTXDU-UHFFFAOYSA-N 414.440 4.824 0 50 HJAA CCCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)cc1 2861223 PFORNCNAPDMRBX-ZDUSSCGKSA-N 407.297 4.774 0 50 HJAA Cc1cc(C)cc(NC(=O)COc2cc3oc(=O)c4c(c3cc2Cl)CCCC4)c1 5041528 RVWGYIJFLSOIMK-UHFFFAOYSA-N 411.885 4.960 0 50 HJAA CCOc1ccc2nc(N3CCC[C@@H](C(=O)Nc4ccc(OC)cc4)C3)sc2c1 5086292 IJCIULRVOAYDRF-OAHLLOKOSA-N 411.527 4.559 0 50 HJAA Cc1ccsc1C(=O)N1CCC[C@H](CCC(=O)NCc2ccccc2Cl)C1 11839283 SDBYRLBUSCKIOL-MRXNPFEDSA-N 404.963 4.659 0 50 HJAA COc1cc(CN[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)cc2c1OCO2 12112007 MVHOHFPECNAJBB-LJQANCHMSA-N 423.488 4.552 0 50 HJAA CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2cccc3cnccc23)CC1 12709667 IPPZMTWLYBHXSZ-UHFFFAOYSA-N 418.537 4.631 0 50 HJAA CCN1CCC(N2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)CC1 12715147 DGGIDQONJFDAKU-UHFFFAOYSA-N 409.549 4.628 0 50 HJAA COc1ccc(CNCC[C@]2(Cc3ccccc3)C[C@@H](C)N(C)C[C@@H]2C)cc1OC 13475960 FYBSRGAMRKRJQM-LZCXECNNSA-N 410.602 4.773 0 50 HJAA Cc1[nH]c2c(F)cccc2c1CC(=O)N[C@@H](C)c1cnn(-c2cccc(F)c2)c1C 20211183 OGFHPIKKZYELFC-AWEZNQCLSA-N 408.452 4.669 0 50 HJAA COc1ccc(C(=O)[C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccco4)=NN23)cc1 25578166 ITRRDDIVDBXDFN-GCJKJVERSA-N 408.841 4.694 0 50 HJAA Cc1cc(N2CCN(Cc3ccc(Cl)cc3)CC2)n2ncc(-c3ccccc3)c2n1 54274615 QNZTVISRQMUDPH-UHFFFAOYSA-N 417.944 4.680 0 50 HJAA CCCCC[C@@H]1CCN2c3c1cc(C(=O)O)cc3[C@@H]1C=CC[C@H]1[C@@H]2c1ccccc1 239274664 ANMAACIIBRSHFM-FMNIHWTGSA-N 401.550 6.673 0 50 HJAA COc1cccc([C@@H]2[C@H](c3ccccc3)CCN2c2ncnc3c2ncn3C2CC2)c1 431423379 ULSHEFYAHROWET-JTHBVZDNSA-N 411.509 4.905 0 50 HJAA CC(C)(c1ccc(OC(F)(F)F)cc1)c1noc(-c2nnc(O)c3ccccc23)n1 445776515 YNVZNQLPCIAFNV-UHFFFAOYSA-N 416.359 4.610 0 50 HJAA C[C@H](c1cccc2ccccc12)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 728173394 QPGHZLOVSVDTIU-QGZVFWFLSA-N 402.494 4.980 0 50 HJAA C[C@@]1(CNc2ncc(Br)c3ncccc23)CCN(Cc2ccccc2)C1 1875327086 ZAABEQIYYXLUFK-NRFANRHFSA-N 411.347 4.716 0 50 HJAA COCCc1ccc(Oc2ccc(NC(=O)CCc3cncc(OC)c3)cc2)cc1 2325730498 XEMXCFPTECVYML-UHFFFAOYSA-N 406.482 4.643 0 50 HJAA CCc1cccc(CC)c1NC(=O)c1ccc(OCC(=O)NCc2ccccc2)cc1 954986 BZWUWMJTDTVSAQ-UHFFFAOYSA-N 416.521 4.759 0 50 HJAA COc1ccc2c3c(c(=O)oc2c1OCc1cc2c(cc1Cl)OCO2)CCCC3 1050253 HFEDEMFKNMBAFO-UHFFFAOYSA-N 414.841 4.642 0 50 HJAA O=S(=O)(Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1ccc(Cl)cc1 1110381 HSXTVTHUHRYMBP-UHFFFAOYSA-N 411.870 4.858 0 50 HJAA CCOc1ccccc1[C@@H]1C[C@H](c2ccc(Cl)c(Cl)c2)Nc2nc(N)nn21 1115293 XHZATTDHMYHBDY-CVEARBPZSA-N 404.301 4.712 0 50 HJAA COc1ccc(C(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1 1170450 ZZJQDQMIHNEMLH-UHFFFAOYSA-N 407.520 4.979 0 50 HJAA CCc1ccccc1N(CC(=O)Nc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 1170507 QTXUOOQQHMNUQT-UHFFFAOYSA-N 422.550 4.700 0 50 HJAA O=C(N[C@@H](CSc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2586068 NEPLBXLAJXQDSK-QFIPXVFZSA-N 419.502 4.771 0 50 HJAA COc1cc(-c2nnc(COc3ccc(Cl)cc3Cl)o2)cc(OC)c1OC 2696032 VYDHSYLCQKUXDV-UHFFFAOYSA-N 411.241 4.648 0 50 HJAA NC(=O)c1ccc(NC(=O)c2ccc(COc3cc(Cl)ccc3Cl)o2)cc1 2762955 JDHNXMRNJLTTLY-UHFFFAOYSA-N 405.237 4.517 0 50 HJAA COc1cc(C)ccc1OCCOCCOc1ccc(Cl)cc1Br 2985075 SRTLLOPXOJXCAP-UHFFFAOYSA-N 415.711 4.894 0 50 HJAA CCc1nnc2sc(-c3ccc(C)c(NC(=O)Cc4ccc(Cl)cc4)c3)nn12 5050486 QMORYMRRYYJPTJ-UHFFFAOYSA-N 411.918 4.558 0 50 HJAA COCCOC1CCN(Cc2cn(-c3cccc(C)c3)nc2-c2cccc(F)c2)CC1 12471234 QOCKYVGPJVMQFC-UHFFFAOYSA-N 423.532 4.614 0 50 HJAA Cc1occc1-c1nc(-c2ccc(NC(=O)c3ccc(Br)o3)cc2)no1 17089739 IBAREFOJLDUWFN-UHFFFAOYSA-N 414.215 4.913 0 50 HJAA Cc1ccsc1CN1CCOc2ccc([C@@](C)(O)COc3ccccc3)cc2C1 55042049 VASUIZDZYKJUFW-DEOSSOPVSA-N 409.551 4.738 0 50 HJAA Cc1nc(C)c(C(=O)Nc2nn(Cc3ccccc3)c3cccc(OC(C)C)c23)o1 72432556 CDWKHTLTNMAQCA-UHFFFAOYSA-N 404.470 4.729 0 50 HJAA C[C@@H](CCC(=O)NCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118915772 HENFUZBSUMHZKR-AQSKMNELSA-N 419.650 4.531 0 50 HJAA CC(C)c1ccc(CNC(=O)c2cc3n(n2)C[C@@H](c2ccc(Cl)cc2)OC3)cc1 169779599 DSZNAQGBZZQYSK-QFIPXVFZSA-N 409.917 4.861 0 50 HJAA COc1ccc(C2=NN3[C@@H](C2)c2cc(OC)ccc2O[C@H]3c2ccccc2Cl)cc1 239309351 HKAACBCPGFJVIK-UPVQGACJSA-N 420.896 5.600 0 50 HJAA Cc1ccc(C(C)C)c(Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)c1 239425996 VOVSFTFOXZXHLQ-IJPOMDLSSA-N 413.517 5.468 0 50 HJAA CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CN3CCC[C@H]3c3cccs3)C2=O)cc1 252443990 LNFWCHZNNUOIQJ-FDDCHVKYSA-N 411.571 4.607 0 50 HJAA COc1ccc([C@H]2Cn3nc(-c4nc(-c5ccc(Cl)cc5)no4)cc3CO2)cc1 263616980 LLCHADNRZKQCBR-LJQANCHMSA-N 408.845 4.534 0 50 HJAA O=C(c1ccc(CSc2ccccc2)o1)N1CCC[C@@H](OCc2ccccn2)C1 1506408117 VHFMWEADDVGPMZ-LJQANCHMSA-N 408.523 4.788 0 50 HJAA Cc1ccc(-c2cc(C(=O)Nc3nc(C)n(-c4ccccc4)n3)c3c(C)noc3n2)cc1 1776005026 YEVNZTUQBZADRU-UHFFFAOYSA-N 424.464 4.648 0 50 HJAA Cc1cc(Oc2cccc(-c3noc([C@H]4CCCO4)n3)c2)nc(-c2cccnc2)n1 1875255224 DDZHFKBUUHNTIM-GOSISDBHSA-N 401.426 4.541 0 50 HJAA O=S(=O)(Nc1cc(Cc2ccccc2)ccc1O)c1cnc(-c2ccccc2)s1 2325879631 BLZIPDTWUHTTCK-UHFFFAOYSA-N 422.531 4.907 0 50 HJAA O=C(Nc1ccc(Oc2ccccc2)cc1)c1cc2c(=O)n3ccccc3nc2s1 1059752 LUJKLVLBYUFZIU-UHFFFAOYSA-N 413.458 4.954 0 50 HJAA CCOC(=O)COc1ccccc1/C=C1\SC(=O)N(c2ccccc2Cl)C1=O 1146375 HWKHCSZJGQZPSZ-BOPFTXTBSA-N 417.870 4.523 0 50 HJAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(Cl)c1C 1172424 DFASZAPAGURWNN-UHFFFAOYSA-N 413.724 4.546 0 50 HJAA O=C(NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1)c1cc2ccccc2o1 1178696 GTLIPJMKQPAEGM-UHFFFAOYSA-N 421.503 4.873 0 50 HJAA aggregator O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 2585885 PQXRHKBSMBRBBW-QFIPXVFZSA-N 405.425 4.880 0 50 HJAA in-vitro CCn1cc(Cl)c(-c2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)n1 2731118 VDQZAZVCKHWWSC-UHFFFAOYSA-N 420.329 4.717 0 50 HJAA Cc1nn(Cc2ccc(-c3nc4c5c(C)c(C)sc5ncn4n3)o2)c(C)c1Cl 2789870 OAEIYDWLDGGPCW-UHFFFAOYSA-N 412.906 4.731 0 50 HJAA COc1ccc(C(=O)NC(=S)Nc2ccc(C(F)(F)F)cc2Cl)cc1OC 2884178 FSWRCHPGUOQNKH-UHFFFAOYSA-N 418.824 4.503 0 50 HJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3ccc(C)s3)C2)c(C)c1 11934890 CDVRXVQOSQCBEQ-KRWDZBQOSA-N 400.544 4.645 0 50 HJAA C[C@@H]1CCCCN1Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12 12316967 BXHMBZBIGLORHP-QGZVFWFLSA-N 422.960 4.561 0 50 HJAA COc1ccc(CN2CCC[C@H](C(=O)c3ccc(Cl)cc3C)C2)c(OC)c1OC 12438681 DUQBZXDLTJIMBN-INIZCTEOSA-N 417.933 4.769 0 50 HJAA COc1ccc(CCc2nnc(CCC(=O)NC3CC(C)(C)CC(C)(C)C3)o2)cc1 12453744 LGAIIUUUABTESU-UHFFFAOYSA-N 413.562 4.517 0 50 HJAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2NC(=O)CCc1scnc1C 12710872 PGPDKYGBASFXIE-SFHVURJKSA-N 408.571 4.708 0 50 HJAA Cc1ccc(CCC(=O)N[C@H](C)c2nnc(SCc3ccccc3C)n2C)cc1 14994124 GFJMHDRHZWRURK-GOSISDBHSA-N 408.571 4.534 0 50 HJAA CC(C)N1CCc2nc3sc(C(=O)Nc4ccc(Cl)cc4)c(N)c3cc2C1 19874724 VKLNMQGQQIOKJD-UHFFFAOYSA-N 400.935 4.551 0 50 HJAA CN=[S@@](=O)(C[C@@]1(O)CCC[C@]2(CCCS2)[C@@]12CCCS2)c1ccccc1 101142284 MQDKVINODNIUNZ-QBKLZVOZSA-N 411.658 4.590 0 50 HJAA O=C1CCCN1CC[C@H]1CN(Cc2ccc(Cl)nc2C(F)(F)F)c2ccccc21 170605228 MCIOKFBCAPMRHZ-AWEZNQCLSA-N 423.866 4.870 0 50 HJAA COCCNc1noc(-c2ccc(Cl)cc2)c1C(=O)NC1(C)CCCCCC1 1704325902 NJMDFCWLKPBSJX-UHFFFAOYSA-N 405.926 4.896 0 50 HJAA Cc1cnc(C2(NC(=O)Nc3ccc(Cl)c(C(=O)Nc4ccccc4)c3)CCC2)[nH]1 2325854260 VJNCPHLKNXPXHY-UHFFFAOYSA-N 423.904 4.825 0 50 HJAA CC[C@@H](c1ccccc1)c1n[nH]c(=NCc2c[nH]nc2-c2cccc(OC)c2)s1 2325862502 WNLGWIGBBHOGGF-IBGZPJMESA-N 405.527 4.513 0 50 HJAA Cc1cc(-c2ccccc2)nc2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)nn12 829535 GRKIBJIKZHAHFM-UHFFFAOYSA-N 412.371 4.856 0 50 HJAA CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)c1ccc2c(c1)OCCO2 947749 YBDLBRXWFZVGGQ-UHFFFAOYSA-N 413.451 4.517 0 50 HJAA COc1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc5c(c4)OCCO5)c3)nc2c1 1065241 NUHKNAIHIGATKV-UHFFFAOYSA-N 416.433 4.835 0 50 HJAA CC[C@@H](C)Oc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(C)cc2)C1=O 1166842 IQLOGIAYXXZQLK-FPXKJXHESA-N 424.522 4.847 0 50 HJAA Cc1ccc(N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c(C)c1 1186120 UFKBVSGGVNYKEM-UHFFFAOYSA-N 424.522 4.500 0 50 HJAA COc1cccc(NC(=O)Nc2nnc(-c3ccc(Br)cc3)s2)c1 1243780 YSBVXPJLWXSAPR-UHFFFAOYSA-N 405.277 4.620 0 50 HJAA CCOc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2[C@@H](C)CC)cc1 2925103 GTFVQOZGHZEBIU-ZDUSSCGKSA-N 417.556 4.559 0 50 HJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)C2CCCC2)O3)c1 14981293 XULBSZUNQBHQHA-SFHVURJKSA-N 415.917 4.634 0 50 HJAA CC(C)CCn1c(CN[C@H]2CCCc3c2cnn3-c2ccccn2)nc2ccccc21 19111714 LINTUKBJLKTGOJ-FQEVSTJZSA-N 414.557 4.830 0 50 HJAA CCCc1cc(N2CCN(Cc3ccccc3)CC2)n2ncc(-c3ccccc3)c2n1 54284509 VVHTZDGMIRYGGH-UHFFFAOYSA-N 411.553 4.671 0 50 HJAA C[C@H](C(=O)O)N(Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21 214490568 QFVKHZGPQOFFBR-QGZVFWFLSA-N 401.462 4.911 0 50 HJAA O=C(N[C@H]1CCCc2nc(O)ccc21)C1(c2cc(C(F)(F)F)ccc2Cl)CC1 435938033 KQVWDTQJSCBEPX-INIZCTEOSA-N 410.823 4.685 0 50 HJAA COc1ncccc1NC(=O)c1nc(-n2cccc2)sc1-c1ccc(Cl)cc1 952963536 ALZBDYCGDLRDAY-UHFFFAOYSA-N 410.886 4.910 0 50 HJAA CCCOc1cc(S(=O)(=O)Oc2cccc3cccnc23)ccc1Br 1875302530 UVQYUBFJROBJFR-UHFFFAOYSA-N 422.300 4.554 0 50 HJAA CC[C@@H](NC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1)[C@H](O)c1ccccc1F 2325747323 QKKFMCVGYYLFJE-VSZLLBKXSA-N 424.447 4.794 0 50 HJAA O=C(Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)N1CCCCC1 780568 UEYWETFMBHBHJM-UHFFFAOYSA-N 410.481 4.772 0 50 HJAA CC1=C(C(=O)Nc2cccc(C)c2)[C@H](c2ccc(Cl)cc2Cl)NC(=S)N1 828859 PHUQCHJAFRZHGE-KRWDZBQOSA-N 406.338 4.733 0 50 HJAA COc1cccc(C(=O)Nc2sc(C)c(-c3ccc(C)c(C)c3)c2C(N)=O)c1OC 1054904 VBOPSJFYOWTIQG-UHFFFAOYSA-N 424.522 4.709 0 50 HJAA Cc1ccc(-c2csc(NC(=O)CSc3ncc(-c4ccccc4)nn3)n2)cc1 1117042 HAJWCICIGZSLOH-UHFFFAOYSA-N 419.535 4.701 0 50 HJAA CCOC(=O)[C@H](C)Oc1ccc2c(=O)c(-c3ccc(Br)cc3)coc2c1 1126514 IHDJBMCBSWNLDE-LBPRGKRZSA-N 417.255 4.553 0 50 HJAA biogenic COc1ccc(/C=C(/NC(=O)c2ccccc2Cl)C(=O)Nc2ccccc2)cc1 1202852 GOVVZWKYNGTKKS-RCCKNPSSSA-N 406.869 4.758 0 50 HJAA CC(C)OC(=O)c1ccc(Cn2cnc3sc(-c4ccccc4)cc3c2=O)cc1 1915538 GROCZQYOVMIXKN-UHFFFAOYSA-N 404.491 4.739 0 50 HJAA Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2cncc(Br)c2)c1 2855013 YYBQGNHFSRPYTF-UHFFFAOYSA-N 410.271 4.657 0 50 HJAA O=C(OCc1ccccc1Br)c1cccc(NC(=O)c2ccco2)c1 2880274 HKMLBSWTMGGWCC-UHFFFAOYSA-N 400.228 4.651 0 50 HJAA CCN1CC[C@@]2(CCN(C(=O)c3ccc4oc(Cc5ccc(Cl)cc5)nc4c3)C2)C1 12302076 UUGVHJCJKMCXGF-XMMPIXPASA-N 423.944 4.630 0 50 HJAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)[C@H]1CCCN(C(=O)CC2CC2)C1 14956118 UKGPNLSUHUBAID-FQEVSTJZSA-N 401.510 4.812 0 50 HJAA COCCNC(=O)c1ccc(OC2CCN([C@@H]3CCCC(C)(C)C3)CC2)c(Cl)c1 15067997 ADWDWWGCXUZZPW-GOSISDBHSA-N 422.997 4.528 0 50 HJAA COc1ccc(CN2CCC[C@@H](c3n[nH]cc3-c3ccc(F)cc3F)C2)c(OC)c1 19865229 NPTDPTNEXCDRKH-MRXNPFEDSA-N 413.468 4.752 0 50 HJAA Fc1ccc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1Br 55543953 OOZQWUSUADAQPV-UHFFFAOYSA-N 417.244 4.929 0 50 HJAA CCc1nc(C)c([C@H](C)N(C)S(=O)(=O)CCc2ccc(C(F)(F)F)cc2)s1 225835060 ZWIONUVMQKQHTR-ZDUSSCGKSA-N 420.522 4.598 0 50 HJAA O=C(O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]3C[C@@H]23)[C@H]1C(=O)Nc1ccc(Oc2ccccc2Cl)cc1 239235404 VWUDQRBJMAYMFX-OPLYSGQSSA-N 409.869 4.840 0 50 HJAA CC(=O)O[C@H]1CC2=CC[C@H]3[C@@H](CC[C@@]4(C)[C@H](C(C)=O)CC[C@H]34)[C@@]2(C)[C@@H](OC(C)=O)C1 253597010 YXLMKYPZOPOZEL-MJBQJVBVSA-N 416.558 4.628 0 50 HJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@H](c3cccc(O)c3)C2=C1O 888089904 ORVVXPLFXGNLOO-QFIPXVFZSA-N 415.493 4.853 0 50 HJAA COc1cccc(C(=O)Nc2ccccc2C(=O)O[C@H](C)C(=O)c2ccc(C)cc2)c1 992002 PBXJRTZVQHFKOY-QGZVFWFLSA-N 417.461 4.684 0 50 HJAA CCOc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2)c1 1079492 JCTQAQMMIBJHIS-UHFFFAOYSA-N 424.522 4.755 0 50 HJAA COc1cc(NC(=O)c2cc3ccccc3cc2OC)ccc1NC(=O)c1ccco1 1218398 UBHMFSCJQXCJRW-UHFFFAOYSA-N 416.433 4.955 0 50 HJAA CCc1cc2c(SCC(=O)Nc3ccc(Br)cc3)ncnc2s1 1252504 NFEJDBPAOJGWDF-UHFFFAOYSA-N 408.346 4.747 0 50 HJAA Cc1ccc(-c2oc3ccccc3c(=O)c2OCC(=O)OCc2ccccc2)cc1 1978287 NSQBBMIAWMKQKV-UHFFFAOYSA-N 400.430 4.891 0 50 HJAA CO[C@@H](c1ccc2c(c1)CN(C(=O)[C@H]1Cc3ccccc3O1)CCO2)C1CCCCC1 11840504 SFPKHIDOMYIWMX-JWQCQUIFSA-N 421.537 4.679 0 50 HJAA CCN(C[C@@H]1CCCN(CCc2cccc(OC)c2)C1)C(=O)c1ccc(Cl)s1 12465896 YBEZNYVKMCJAGV-GOSISDBHSA-N 421.006 4.827 0 50 HJAA CSc1ccc(-c2nc(CN3CCN(c4ccc(C(C)=O)cc4)CC3)c(C)o2)cc1 55569072 YNBFOSQYGGHCJA-UHFFFAOYSA-N 421.566 4.897 0 50 HJAA CC(=O)Nc1cccc(CN[C@@H](Cc2ccccn2)c2ccc(Br)cc2)c1 170669376 IHYBLEAZTBDJCN-QFIPXVFZSA-N 424.342 4.876 0 50 HJAA C[C@H](Oc1ccc(Br)cc1Br)C(=O)N1[C@H](C)CCC[C@H]1C 239338991 LNYSSRAAGKDGSC-UTUOFQBUSA-N 419.157 4.768 0 50 HJAA Cc1cc(Br)ccc1N1C(=O)[C@@H]2[C@H]3C[C@H](c4ccccc4)[C@@H](C3)[C@H]2C1=O 245380880 QTUXOXRRJXFRKM-UXANRKEVSA-N 410.311 4.687 0 50 HJAA C[C@]1(c2ccc(C(F)(F)F)cc2)CCCN1C(=O)N[C@H]1COCc2ccccc21 1470569581 INYXAHHQTDGYMA-PZJWPPBQSA-N 404.432 4.998 0 50 HJAA CC(C)(NC(=O)Nc1nnc([C@@H]2CCCO2)s1)c1ccc(F)c(C(F)(F)F)c1 1875320899 YYLIADSJROXVJC-LBPRGKRZSA-N 418.416 4.604 0 50 HJAA Cc1ccc(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C)C3)cc1 1024838 FWORFUSLIJRALA-OAHLLOKOSA-N 408.523 4.957 0 50 HJAA Cc1nc(CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)cs1 1098230 JHSOVCFZZDDIDZ-UHFFFAOYSA-N 411.577 4.993 0 50 HJAA Cc1ccc(NC(=O)c2ccc(CSc3nnnn3-c3ccccc3)cc2)cc1 1112377 UVRBEAUWRIQMJO-UHFFFAOYSA-N 401.495 4.515 0 50 HJAA O=S(=O)(Nc1ccn(Cc2c(Cl)cccc2Cl)n1)c1ccc(Cl)cc1 2804078 PLYRVXUEPADIMX-UHFFFAOYSA-N 416.717 4.692 0 50 HJAA CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCCCC2)cc1 2838472 YUMFTXAJJBIHJE-QGZVFWFLSA-N 411.571 4.981 0 50 HJAA COc1ccc(-c2noc(CCCC(=O)Nc3ccccc3C(F)(F)F)n2)cc1 4820659 YKUGXNNVASHUFX-UHFFFAOYSA-N 405.376 4.725 0 50 HJAA CC(C)=CCC[C@@H](C)CN1CCC2(CC1)C[C@H]2C(=O)N1CCN(c2ccccc2)CC1 11881381 JDOFVPBCHFJKKG-NOZRDPDXSA-N 423.645 4.820 0 50 HJAA CN(C[C@@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1cccc(F)c1 11999695 ZMGPFTYJCVHBQL-SFHVURJKSA-N 422.466 4.871 0 50 HJAA Cn1cc(CN2CCC[C@H](CCC(=O)NCc3ccccc3F)C2)c2ccccc21 15063441 BYUVJZXSNKZXCI-LJQANCHMSA-N 407.533 4.626 0 50 HJAA C[C@@H](c1nccs1)N(C)[C@H]1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)CC1 20999315 PVRARRXTDKNDLO-YOEHRIQHSA-N 411.493 4.736 0 50 HJAA COc1ccccc1N1CCN([C@@H]2CCCN(Cc3cc4ccccc4s3)C2)CC1 23373795 XHMUCLNWBZQDLQ-OAQYLSRUSA-N 421.610 4.697 0 50 HJAA CC(C)c1ccccc1NC(=O)CCC(=O)N1CCC[C@@H]1c1nc2ccccc2[nH]1 55575471 NZWCOHBLIPTFKC-OAQYLSRUSA-N 404.514 4.769 0 50 HJAA CCc1cccc(NC(=O)Nc2ccc(Nc3cc(-n4ccnc4)nc(C)n3)cc2)c1 72437438 FOYMDRNPTAHZSD-UHFFFAOYSA-N 413.485 4.921 0 50 HJAA C[Si](C)(c1ccccc1)c1ccc(-c2ccc([Si](C)(C)c3ccccc3)cc2)cc1 169816797 WMSAQZFYMMQUCP-UHFFFAOYSA-N 422.720 4.999 0 50 HJAA FC(F)(F)c1cc(Oc2cccc(Oc3cnccn3)c2)nc(-c2ccncc2)n1 480573630 GTXUOQZRMVKLBI-UHFFFAOYSA-N 411.343 4.932 0 50 HJAA C[C@@H](c1nc2ccccc2s1)N1CCN(C[C@H](O)c2ccc(F)cc2Cl)CC1 774592232 OZOYBNRKYCTCNA-LIRRHRJNSA-N 419.953 4.501 0 50 HJAA O=C(NOC1CCCC1)c1cc(-c2ccncc2)nc2ccc(Br)cc12 775598856 QWPGGOUHCNHWES-UHFFFAOYSA-N 412.287 4.663 0 50 HJAA Cc1ccc(-n2nc(C(=O)N3C[C@H]4CCCCC[C@H]43)c3ccccc3c2=O)cc1Cl 2325747196 LQHDKZNSSAOXAE-IIBYNOLFSA-N 421.928 4.752 0 50 HJAA CCC(CC)C(=O)Nc1cccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)c1 1049043 XHODEHQJKWSCBV-UHFFFAOYSA-N 404.894 4.984 0 50 HJAA COc1ccc(S(=O)(=O)Nc2ccc(Br)c(Cl)c2)cc1Cl 1059386 FUIHPKKYLPHWAX-UHFFFAOYSA-N 411.104 4.565 0 50 HJAA Cc1cccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2cccs2)c1 1104452 VLYDLHPBUFEMTB-UHFFFAOYSA-N 402.479 4.747 0 50 HJAA COc1ccc(-c2onc(C(F)(F)F)c2-c2cnn(-c3ccccc3)c2)c(O)c1 1162288 BJQNEFNETLVRNM-UHFFFAOYSA-N 401.344 4.927 0 50 HJAA CCOc1cc(C(=O)Nc2ccc(CN3CCCC3)cc2)cc(OCC)c1OCC 4833671 VJJFWDSZDZWXBX-UHFFFAOYSA-N 412.530 4.731 0 50 HJAA Cc1cccc(-c2cccc(NC(=O)[C@@H]3CCCN(C(=O)CC(F)(F)F)C3)c2)c1 11816444 FPILSAWAMGIJFP-GOSISDBHSA-N 404.432 4.792 0 50 HJAA CCc1n[nH]c(C(=O)N2CCC[C@@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)c1C 12209447 IMQVKFJEYAKVPU-LJQANCHMSA-N 417.509 4.808 0 50 HJAA CCn1nc(C)c(CNc2nc(C)c(-c3ccn(Cc4cccc(F)c4)n3)s2)c1C 12282091 JMJGPLNYRBZADU-UHFFFAOYSA-N 424.549 4.948 0 50 HJAA Cc1cc(-c2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)n2C)cs1 17089134 YJCNALRNFGTGFG-UHFFFAOYSA-N 412.462 4.602 0 50 HJAA CN(CCc1cn[nH]c1)Cc1cn(-c2ccc(F)cc2)nc1-c1ccccc1Cl 19218237 VMFBSHNTXLTKJB-UHFFFAOYSA-N 409.896 4.729 0 50 HJAA CCOC(=O)c1ccccc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 19794394 IGYZHDPQSNFKIF-UHFFFAOYSA-N 414.505 4.674 0 50 HJAA CCn1cc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2ccc(OC)cc2F)c(C)n1 20601103 NWNKGMMLRYHOJR-RUZDIDTESA-N 418.516 4.988 0 50 HJAA Cc1ccc(S(=O)(=O)N=[S@](=O)(c2ccc(C)cc2)N(C)c2ccccc2)cc1 100819494 DYTKTQTZNDOQFH-HHHXNRCGSA-N 414.552 4.571 0 50 HJAA CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253612520 UVOTXHBDYFWIBF-LILZFQHWSA-N 416.558 4.629 0 50 HJAA O=C(Nc1cc([C@@H]2CCCOC2)[nH]n1)c1ccc2noc(-c3ccc(F)cc3)c2c1 473421372 MKTWFYXJCDTRAQ-OAHLLOKOSA-N 406.417 4.503 0 50 HJAA CCN(C[C@H](C)O)c1nc(-c2ccccn2)nc2sc(C)c(-c3ccccc3)c12 2325721761 UUUFNRXRSVLOBJ-HNNXBMFYSA-N 404.539 4.936 0 50 HJAA Fc1ccc(Cn2nnnc2N2CCC[C@@H](CCCc3ccccc3)C2)cc1Cl 2325842405 XGNOZWYIBDNXGH-GOSISDBHSA-N 413.928 4.753 0 50 HJAA COc1cccc([C@@H](C)NC(=O)c2cc(Br)c(Br)s2)c1 654458 NVROEWUVFUAUOA-MRVPVSSYSA-N 419.138 4.773 0 50 HJAA Cc1ccc(N2C(=O)N=C(O)[C@](CCc3ccccn3)(Cc3cccs3)C2=O)cc1 1127424 XSPJDXNPANEXEV-QHCPKHFHSA-N 419.506 4.737 0 50 HJAA Cc1cc(I)ccc1NC(=O)c1cccc(OCC(C)C)c1 1161464 IDEOTGKXJUOELS-UHFFFAOYSA-N 409.267 4.887 0 50 HJAA Cc1ccc(-c2cc(=O)c3cc(OCC(=O)NCCc4ccccc4)ccc3o2)cc1 4821312 KEOMOTDKUFINEE-UHFFFAOYSA-N 413.473 4.506 0 50 HJAA CC(=O)c1ccccc1C(=O)N1CCC[C@@H](C(=O)c2ccc(C(F)(F)F)cc2)C1 11813419 NFNFSHAIGLIJTC-MRXNPFEDSA-N 403.400 4.643 0 50 HJAA CCOC(=O)[C@@]1(CCOc2ccccc2)CCCN(Cc2csc(C(C)=O)c2)C1 12074687 FSGCQVLKLXITBF-HSZRJFAPSA-N 415.555 4.565 0 50 HJAA Cc1occc1C(=O)N1CCC[C@@H](CCC(=O)Nc2ccc(C(F)(F)F)cc2)C1 15073084 RRXGSPKLMMPSNA-HNNXBMFYSA-N 408.420 4.878 0 50 HJAA CN1CCN(C(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nc3ccccc23)CC1 20220114 SIMGRBOXXWEWBO-UHFFFAOYSA-N 400.309 4.596 0 50 HJAA O=C(Nc1ccccc1Sc1ccccc1)c1ccc(CN2CCOCC2)cc1 20363122 PWAUGKJLNUQMRW-UHFFFAOYSA-N 404.535 4.922 0 50 HJAA CN(Cc1ccc(Oc2ncccn2)cc1)[C@@H]1CCCN(Cc2ccccc2F)C1 23358475 SMFXLQOJHRYPBD-OAQYLSRUSA-N 406.505 4.504 0 50 HJAA O=C(OCc1ccccc1)c1cc(C(F)(F)F)cc(C(=O)OCc2ccccc2)n1 263639967 QHOVJZALOKQXPL-UHFFFAOYSA-N 415.367 4.814 0 50 HJAA O=C1C[C@@H](c2ccc(F)cc2F)NC(=O)N1Cc1ccccc1Oc1ccccc1 1875290118 XNDFRUROWNJIOO-FQEVSTJZSA-N 408.404 4.940 0 50 HJAA COc1ccc2ccccc2c1[C@@H]1NC(=S)NC(C)=C1C(=O)Nc1ccccc1C 727052 OWUBZVFDFMCSJG-JOCHJYFZSA-N 417.534 4.588 0 50 HJAA Nc1cccc(-c2nnc(SCC(=O)c3ccc(F)cc3)n2-c2ccccc2)c1 1114560 UJWSQNINFWTBAH-UHFFFAOYSA-N 404.470 4.631 0 50 HJAA CC[C@@H](C)c1ccc(OCC(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc1 1119246 KWWCCBAFCVQKKX-ZIAGYGMSSA-N 400.544 4.503 0 50 HJAA O=C(O)c1ccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cc1Cl 1160361 RABYTIRWCPESAB-UHFFFAOYSA-N 424.909 4.683 0 50 HJAA CCCSc1nnc2c(n1)O[C@@H](c1ccc(C)s1)N(C(C)=O)c1ccccc1-2 2823237 UGWCAVURUATSPW-IBGZPJMESA-N 412.540 4.855 0 50 HJAA CO[C@H](c1ccc2c(c1)CN(C(=O)c1ccc3c(c1)OCO3)CCO2)C1CCCCC1 11815167 JQUPFPJRQRYJGU-DEOSSOPVSA-N 423.509 4.718 0 50 HJAA CC(C)(C)NC(=O)c1cc(Cl)ccc1OC1CCN(Cc2ccsc2)CC1 12314122 KOHZHFYMZVEJHB-UHFFFAOYSA-N 406.979 4.973 0 50 HJAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3[nH]c(C)cc3C)C2)cc1Cl 12471017 ZKFQGTMRHFKNIL-MRXNPFEDSA-N 417.937 4.565 0 50 HJAA c1ccc(-c2nc3c(c(N4CCN(Cc5cccc6ncccc56)CC4)n2)CCC3)cc1 12595056 RFVUUVOHHSUTAQ-UHFFFAOYSA-N 421.548 4.503 0 50 HJAA CC(C)n1c(SCc2csc(-c3ccc4c(c3)OCO4)n2)nnc1C1CC1 17082018 LDVHPZHCGAJTMW-UHFFFAOYSA-N 400.529 4.881 0 50 HJAA COc1ccc(Cl)cc1-n1ccc2c(cnc3c(-c4ccccc4)c(C)nn32)c1=O 19818809 QSYOREPWTMWMBM-UHFFFAOYSA-N 416.868 4.671 0 50 HJAA O=C(c1cccc(C(F)(F)F)c1)[C@H]1CCCN(Cc2nc(-c3ccccc3)no2)C1 20166189 VUCOWYYBTMWWBS-KRWDZBQOSA-N 415.415 4.850 0 50 HJAA Cc1cc2oc(=O)cc(CN[C@H](C)C3CCN(CC(F)(F)F)CC3)c2cc1C(C)C 241707110 QMSBSTVVNHBKEZ-MRXNPFEDSA-N 424.507 4.977 0 50 HJAA O=C(C[C@H]1Sc2ccc(Cl)cc2NC1=O)OCc1snc(Cl)c1Cl 253426386 ZRIIXWJHAREJKW-SECBINFHSA-N 423.730 4.650 0 50 HJAA CC(C)Oc1ccc(-c2noc(-c3cc4n(n3)C[C@@H](c3ccccc3)OC4)n2)cc1 263615510 CTHLSFDPKYZKCZ-NRFANRHFSA-N 402.454 4.659 0 50 HJAA O=C1OCCN1c1cccc(-c2nc3cc(-c4ccccc4Cl)sc3c(=O)[nH]2)c1 738556085 SOOAINYBXRXWDV-UHFFFAOYSA-N 423.881 4.929 0 50 HJAA O=C1N[C@@H](Cc2cccc3ccccc23)C(=O)N1[C@H]1C[C@H](Sc2ccccc2)C1 1875290083 QCRTZOOMCXVHAQ-VCOUNFBDSA-N 402.519 4.626 0 50 HJAA COc1cc(C(=O)NCCC(c2ccccc2)c2ccccc2)cc(OC)c1OC 1156921 OBYQFIXRZBPBCS-UHFFFAOYSA-N 405.494 4.664 0 50 HJAA O=C(Nc1ncc(Cc2ccccc2)s1)c1ccccc1I 2671139 FYUBHKOOTNKYDM-UHFFFAOYSA-N 420.275 4.591 0 50 HJAA COc1ccc(Cl)cc1S(=O)(=O)Oc1ccc(OCc2ccccc2)cc1 2982846 IUBLBNNYVGBVIR-UHFFFAOYSA-N 404.871 4.695 0 50 HJAA CCOc1cc(/C=C2\SC(=N)NC2=O)ccc1OCc1c(F)cccc1Cl 4872212 IAUUSCRROXJNKS-MFOYZWKCSA-N 406.866 4.595 0 50 HJAA Cn1cc(CNCC[C@@H]2CCN(Cc3ccccc3)C2)c(-c2cccc(Cl)c2)n1 11661049 HSOROACMRGDLGN-HXUWFJFHSA-N 408.977 4.742 0 50 HJAA Cc1oc(-c2cccc(Cl)c2)nc1CN1CCCC[C@H]1CCN1CCCC1=O 12704349 HUSJKCBYSCEOFR-IBGZPJMESA-N 401.938 4.670 0 50 HJAA CCCn1cc(CN2CCC[C@H](CCC(=O)NCc3ccccc3Cl)C2)c(C)n1 15063549 OHPWPGZJYRVMAF-LJQANCHMSA-N 416.997 4.564 0 50 HJAA CN(Cc1ccc(Oc2ncccn2)cc1)[C@H]1CCCN(Cc2ccccc2F)C1 23358478 SMFXLQOJHRYPBD-NRFANRHFSA-N 406.505 4.504 0 50 HJAA Cc1cc(N2CCC3(CCCN3Cc3cnn(C)c3C3CC3)CC2)c2ccccc2n1 72430638 BMRCVSJKKXMNIX-UHFFFAOYSA-N 415.585 4.789 0 50 HJAA CC(C)n1c(C(F)(F)F)nc2cc(C(=O)N(C)[C@@H]3[C@H]4CCO[C@H]4C3(C)C)ccc21 252516409 SJIKECIKEAXFPB-KBRIMQKVSA-N 409.452 4.522 0 50 HJAA CC[C@H](NC(=O)C1CCN(C(=O)c2ccccc2Cl)CC1)c1nc(C)c(C)s1 822668864 LYPDIRAKXKFPQO-SFHVURJKSA-N 419.978 4.533 0 50 HJAA COc1ccc(CN(C)C(=O)[C@@H](c2ccc(F)cc2)N2CCCCC2)c2cccnc12 824645536 NKZORCZRNDJURC-XMMPIXPASA-N 421.516 4.568 0 50 HJAA C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NCc1ccccc1 901002 DTRIGOOWJYOUGK-AWEZNQCLSA-N 417.456 4.959 0 50 HJAA CC(=O)c1cccc(NC(=O)COc2ccc(Br)cc2C(C)(C)C)c1 944907 XFUMBJMIHMQIQZ-UHFFFAOYSA-N 404.304 4.967 0 50 HJAA COc1ccccc1NC(=O)c1c(NC(=O)c2cccnc2)sc2c1CCCCC2 970530 SYYYHOKIGOIDNB-UHFFFAOYSA-N 421.522 4.925 0 50 HJAA CCOC(=O)C1=C(N)Oc2ccc3ccccc3c2[C@@H]1c1ccc(Br)cc1 2281002 YHNBICCLYFMPHG-SFHVURJKSA-N 424.294 4.860 0 50 HJAA COC(=O)c1c(NC(=S)NCc2ccc(Cl)cc2Cl)sc(C)c1C 2854114 KJVCQZRPYRYAQI-UHFFFAOYSA-N 403.356 4.945 0 50 HJAA CC(=O)Oc1cccc2ccc(/C=C/c3cc4c(cc3Br)OCO4)nc12 4182549 ILNSIMXCQOYFLG-SOFGYWHQSA-N 412.239 4.822 0 50 HJAA O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)Nc1cccc(Br)c1 6974438 DUWWBNBCAXAVML-UHFFFAOYSA-N 423.723 4.618 0 50 HJAA COc1ccc(CN(C(=O)CCn2nc(C)cc2C)C2CCCC2)cc1OC(C)C 14881318 NPQYSGRUPAGSRS-UHFFFAOYSA-N 413.562 4.657 0 50 HJAA Cc1noc(C)c1CCC(=O)N1CCC[C@@H](C(=O)c2ccc3c4c(cccc24)CC3)C1 14954605 JWBRMYXQCDEAJP-HXUWFJFHSA-N 416.521 4.597 0 50 HJAA O=C(c1cnsn1)N(Cc1cccc(OC[C@@H]2CC=CCC2)c1)Cc1ccccn1 14999987 LNJZFMBCQHXEBM-GOSISDBHSA-N 420.538 4.511 0 50 HJAA CC(C)(C)OC(=O)c1ccc(CN2CCN(c3nccc4ccsc34)CC2)cc1 95891443 KSTLDUWJKVUEQH-UHFFFAOYSA-N 409.555 4.574 0 50 HJAA in-vitro C[C@@H]1CC[C@H]2C(=O)N(c3ccccc3OCC(=O)c3ccc(Cl)cc3)C(=O)[C@H]2C1 101880098 BLEMRCDJRLGILC-OLMNPRSZSA-N 411.885 4.527 0 50 HJAA Cc1ccc(-c2nc(CC(=O)NCc3ccc4c(c3)nc(C)n4C3CC3)cs2)cc1 253417436 MSJMEYAHUQDZIF-UHFFFAOYSA-N 416.550 4.970 0 50 HJAA Cc1csc(-c2cccc(NC(=O)N[C@@H](C)c3cccc(N4CCOC4=O)c3)c2)n1 2325703911 MKRUVGLAOKIADR-HNNXBMFYSA-N 422.510 4.958 0 50 HJAA COC(=O)COc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1 947035 BBUUVRIOTPLICJ-UHFFFAOYSA-N 412.747 4.684 0 50 HJAA biogenic O=C1c2ccccc2C(=O)N1CCCC(=O)N1c2ccccc2Sc2ccccc21 971341 UQJDJMSXZGTXOM-UHFFFAOYSA-N 414.486 4.892 0 50 HJAA CC[C@@H]1CCCCN1C(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12 1056768 ACQPWUWZDOSVGP-OAHLLOKOSA-N 402.420 4.820 0 50 HJAA COc1ccc(Br)cc1/C=C/C(=O)Nc1ccccc1N1CCCC1 1134336 IQLMKJQEOYDPFE-DHZHZOJOSA-N 401.304 4.710 0 50 HJAA Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3C)c3ccc(Cl)cc32)cc1 1160614 FLXPEZHCZFJKJQ-VWLOTQADSA-N 419.908 4.964 0 50 HJAA CCN(CC)[C@H]1C(=O)Nc2ccc(Br)cc2[C@H]1c1ccccc1Cl 1175042 KUMGQXUTBQSYMW-QZTJIDSGSA-N 407.739 4.897 0 50 HJAA CCOCCOC(=O)[C@@H](C)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1 1751812 PRWWGGNUCSSALR-GFCCVEGCSA-N 400.258 4.528 0 50 HJAA Clc1ccc(C2=Nn3c(nnc3-c3cccc(Br)c3)SC2)cc1 4134503 PYLLUMXJMRDQDC-UHFFFAOYSA-N 405.708 4.719 0 50 HJAA O=C(c1ccc2oc(CCCc3ccccc3)nc2c1)N1CCC[C@@H](CCCO)C1 11880112 SVVNKEFPABQNAE-FQEVSTJZSA-N 406.526 4.628 0 50 HJAA CN(C[C@@H]1CCCN(CCc2ccc(F)cc2)C1)C(=O)c1cc(-c2ccccc2)no1 12385636 WZWZJEGZHXCSNU-FQEVSTJZSA-N 421.516 4.507 0 50 HJAA O=C(CC[C@H]1CCCN(Cc2ccc(OCc3ccccc3)cc2)C1)N1CCCC1 12587113 ASLXWUGUHJFVDN-JOCHJYFZSA-N 406.570 4.880 0 50 HJAA CCc1ccc(CN2CCC(C(=O)Nc3cccc(-c4nnc(C)s4)c3)CC2)o1 12594588 GPEKZERSAQBFAX-UHFFFAOYSA-N 410.543 4.520 0 50 HJAA Cc1cccc(C(=O)N2CCC[C@@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)n1 12708064 XABMZCNTBJDLMP-HXUWFJFHSA-N 417.484 4.687 0 50 HJAA COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2cccs2)N2NC=NC2=N3)cc1 13122777 DSVOYVNWGMJQFR-FGZHOGPDSA-N 414.490 4.561 0 50 HJAA CC(=O)c1cccc(CN2CCC[C@@H](CNC(=O)C3(c4ccc(Cl)cc4)CC3)C2)c1 15079385 HPMOHPCWFIOPAT-FQEVSTJZSA-N 424.972 4.603 0 50 HJAA Cc1ccccc1NC(=O)c1c(NC(=O)C[C@H](C)CC(=O)O)sc2c1CCCC2 17090008 UPCVMALEVLGIFI-ZDUSSCGKSA-N 414.527 4.627 0 50 HJAA COc1ccc(-c2nc3c(C)cccc3cc2CN(C)Cc2ccon2)cc1OC 72462951 KAKTWDVFXOHEHD-UHFFFAOYSA-N 403.482 4.847 0 50 HJAA CC(C)c1noc2ncc(C(=O)N3CCC([C@H](O)c4ccc(Cl)cc4)CC3)cc12 170623576 YMUOIHXNQKUXSI-HXUWFJFHSA-N 413.905 4.585 0 50 HJAA C[C@@H]1[C@@H](NC(=O)CN2C(=O)c3ccccc3[C@H]2c2c[nH]c3ccccc23)CCC[C@H]1C 226817683 IMIPXVACLGOPIA-RZIZEHHRSA-N 415.537 4.654 0 50 HJAA 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]3CC(=O)[C@]12C 257347258 BNXKKGNFJUFIND-HWJFDTSZSA-N 404.591 4.775 0 50 HJAA O=C1CCCN1C1CCN(Cc2ccccc2OCc2c(F)cccc2Cl)CC1 828264863 KGSGTBCXQCGMJF-UHFFFAOYSA-N 416.924 4.645 0 50 HJAA Cc1nnc(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)s1 717894 UTWCRFNIJSQCSH-UHFFFAOYSA-N 401.357 4.615 0 50 HJAA COc1ccc(C(=O)[C@H](C)Oc2cccc(NC(=O)c3cccc(OC)c3)c2)cc1 992989 LTWTXXDNRIFADI-INIZCTEOSA-N 405.450 4.606 0 50 HJAA O=c1c2ccccc2nc(SCc2ccc(F)cc2Cl)n1C[C@@H]1CCCO1 1142153 AQGZMVHSUWINJA-HNNXBMFYSA-N 404.894 4.660 0 50 HJAA O=C(Nc1cccc(-c2nc3ccccc3c(=O)o2)c1)c1ccccc1Br 1216838 FDQXRVPJYDMFPZ-UHFFFAOYSA-N 421.250 4.870 0 50 HJAA O=S(=O)(NCCSCc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 2988145 BFDNUOKEKMOBNJ-UHFFFAOYSA-N 410.775 4.859 0 50 HJAA CN1/C(=C\C2C(=O)C(/C=C3/Sc4ccccc4N3C)C2=O)Sc2ccccc21 4773754 FIHADWKYIAHKKA-AYKLPDECSA-N 406.532 4.538 0 50 HJAA CCCCOc1cccc(C(=O)Nc2ccc(I)cc2F)c1 4810923 AIJVLMWHGVMFCX-UHFFFAOYSA-N 413.230 4.862 0 50 HJAA O=C(COc1ccccc1F)Nc1c(C(=O)Nc2cccc(F)c2)oc2ccccc12 8603892 UJUPGORGWHVWEO-UHFFFAOYSA-N 422.387 4.981 0 50 HJAA COc1cccc(-c2nn(-c3ccccc3)cc2CNCCCOc2cccnc2)c1 11938450 ILQDNQRNRHIYHO-UHFFFAOYSA-N 414.509 4.502 0 50 HJAA CN(Cc1ccncc1)[C@H](Cc1ccccc1)C1CCN(C2CCSCC2)CC1 14979206 KAEHPHBRWBFCIO-RUZDIDTESA-N 409.643 4.732 0 50 HJAA CC[C@@H]1CCc2c(sc(NC(=O)CCCC(=O)O)c2C(=O)NC2CCCCC2)C1 17092405 PRASCWGCCXXTBT-CQSZACIVSA-N 420.575 4.519 0 50 HJAA O=C(Nc1cccc2c(NC(=O)[C@@H]3[C@H]4CCCC[C@H]43)cccc12)[C@@H]1[C@H]2CCCC[C@H]21 239309739 HUUNVNZQBWVCGT-RQKKZAELSA-N 402.538 5.589 0 50 HJAA CSc1nnc(CNC(=O)[C@@H](c2ccccc2)C2CCCC2)n1-c1ccc(F)cc1 299786519 MUXVDEDCUHXZJW-NRFANRHFSA-N 424.545 4.719 0 50 HJAA COc1ccccc1N1CC[C@@H](CNC(=O)c2cc3c(s2)CC[C@@H](C(C)C)C3)C1 1875310937 HEHKNMCVRYPEDX-ZWKOTPCHSA-N 412.599 4.774 0 50 HJAA CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)Nc2ccccc2)cc1 676984 KSWYRUVWOMYNOP-UHFFFAOYSA-N 411.552 4.711 0 50 HJAA CSc1nnc2c(n1)O[C@@H](c1ccccc1)Nc1ccc(Br)cc1-2 683319 QNRKQMLFSDYJBC-HNNXBMFYSA-N 401.289 4.526 0 50 HJAA CCc1cccc(CC)c1NC(=O)COc1ccc(C(=O)NC2CCCCC2)cc1 954928 LIIYLRKTRCNNHQ-UHFFFAOYSA-N 408.542 4.891 0 50 HJAA CCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)csc1NC(=O)c1cnccn1 2764347 DTTYEMUGVINWFW-UHFFFAOYSA-N 422.293 4.941 0 50 HJAA O=C(/C=C/c1ccccc1)O[C@H]1CCCN(Cc2cccc(Br)c2)C1 5010387 VMPAGWCLVKJQEU-SGWGQVFISA-N 400.316 4.670 0 50 HJAA Cc1cccnc1-c1cccc2c1O[C@@H](CNC(=O)CCc1ccccc1Cl)C2 11790499 PTWVLFKRKPTUIQ-LJQANCHMSA-N 406.913 4.763 0 50 HJAA COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN(Cc3cnc(C)s3)C2)cc1 12074828 VKCNPQNIEOYOIZ-LJQANCHMSA-N 421.566 4.978 0 50 HJAA COc1cccc(-c2cc(CC3(O)CCN(Cc4ccccc4Cl)CC3)on2)c1 12431379 CUOJFTZGMUHYCG-UHFFFAOYSA-N 412.917 4.573 0 50 HJAA O=C(CC[C@@H]1CCCN(Cc2cccc3cnccc23)C1)NCc1ccc(F)c(F)c1 12714718 PJMXLIAIKSWHCM-SFHVURJKSA-N 423.507 4.822 0 50 HJAA Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1N1C(=O)[C@H]2CCCC[C@H]2C1=O 18038002 BCFJTYORMBTJBM-GASCZTMLSA-N 406.313 4.535 0 50 HJAA O=C(NCc1ccccc1)c1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1 643476 HVRCMYWBYSMSFU-UHFFFAOYSA-N 400.812 4.801 0 50 HJAA O=C(NCc1cccc(CNC(=O)c2cccc(Cl)c2)c1)c1cccc(Cl)c1 670570 DPAWUIJKULZULI-UHFFFAOYSA-N 413.304 4.853 0 50 HJAA Cc1cccc(-c2noc(CN(C(=O)c3ccc(Br)cc3)C(C)C)n2)c1 1062057 VCYOXAPDDUXVRD-UHFFFAOYSA-N 414.303 4.858 0 50 HJAA Fc1cccc(Cl)c1[C@H]1C[C@H](c2ccc(Br)cc2)Nc2ncnn21 2918598 CUSQKVXTRREOSE-HUUCEWRRSA-N 407.674 4.979 0 50 HJAA COc1cccc([C@@H]2Nc3c(C(=O)O)cccc3[C@H]3c4ccccc4C[C@H]23)c1OC 4458477 REQDACGXRQSKGJ-WPYKKVEZSA-N 401.462 4.873 0 50 HJAA O=C(NCc1nc(-c2ccc(Cl)cc2)no1)C(c1ccccc1)c1ccccc1 4858359 KGNXGHGGGGIVEK-UHFFFAOYSA-N 403.869 4.838 0 50 HJAA COc1ccccc1Oc1cc(C(=O)O)c(C(=O)O)cc1Oc1ccccc1OC 5361994 ZEIMVEFVJXFBII-UHFFFAOYSA-N 410.378 4.685 0 50 HJAA COCc1cc(CN2CCC[C@@H](CCC(=O)Nc3ccccc3F)C2)ccc1OC 11957557 UTDQFMKYPUNXMO-SFHVURJKSA-N 414.521 4.612 0 50 HJAA O=C(NC[C@@H]1CCCO1)c1cccc(NC(=O)c2ccc(-c3ccccc3)cc2)c1 12404219 FPEPFSHCMAEZAW-QHCPKHFHSA-N 400.478 4.515 0 50 HJAA COc1ccccc1OCC(=O)Nc1cccc(C(=O)Nc2c(C)cccc2C)c1 55393519 KCNRXHRAUOLZCC-UHFFFAOYSA-N 404.466 4.582 0 50 HJAA CCN(CC)CC[C@@]1(c2ccccc2)C(=O)N(N(C)Cc2ccco2)c2ccccc21 71767330 JDNYFONGMJCCCN-SANMLTNESA-N 417.553 4.691 0 50 HJAA CCCc1cc(=O)n(CC(=O)Nc2ccc(C)cc2Cl)c(-c2ccc(F)cc2)n1 169756985 BLPCHFSDPDTLLI-UHFFFAOYSA-N 413.880 4.602 0 50 HJAA O=C(N[C@@H]1C[C@H]1c1cccc(F)c1)N1CCCC[C@@H]1c1nc(-c2ccccc2)no1 434443576 ALUSHQFAIFJALQ-XUVXKRRUSA-N 406.461 4.668 0 50 HJAA C[C@@H](CCNC(=O)c1cc2c(OC(F)(F)F)cccc2[nH]1)N(C)Cc1ccccc1 1465687836 GCBGZUFEGKUALF-HNNXBMFYSA-N 419.447 4.707 0 50 HJAA CCC(C)(C)C1CCC(CC(=O)NS(=O)(=O)c2cc3c(cc2OC)CCC3)CC1 1875343205 UJKRBDBJQAGRHA-UHFFFAOYSA-N 421.603 4.622 0 50 HJAA Cc1ccc(CNC(=O)CCc2c(-c3ccc(F)cc3)[nH]c3ccc(F)cc23)c(O)n1 2325838961 DVHBATAMXFDMGB-UHFFFAOYSA-N 421.447 4.771 0 50 HJAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2ccccc2)cc1 638791 DLFNLOGFKJTFBQ-UHFFFAOYSA-N 405.494 4.715 0 50 HJAA Cc1ccc(N(CC(=O)Nc2c(C)cccc2C)S(=O)(=O)c2ccccc2)c(C)c1 817089 HOOUIRRNPHRQIS-UHFFFAOYSA-N 422.550 4.754 0 50 HJAA O=C(Nc1ccc(NC(=O)c2ccc(Br)o2)cc1Cl)c1ccco1 1176735 YFEWYZLZGZAAEA-UHFFFAOYSA-N 409.623 4.793 0 50 HJAA CCOc1ccc(C(=O)Nc2ccc(I)cc2C)cc1Cl 1185257 ONUJGCRYDUOWMN-UHFFFAOYSA-N 415.658 4.904 0 50 HJAA Cc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(Cl)cc4)cc3n2)cc1 1217972 KLXDJUMFKKQENE-UHFFFAOYSA-N 406.873 4.708 0 50 HJAA CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)NC1=S 4845657 TZFFOARKHPFPJI-YBEGLDIGSA-N 407.322 4.650 0 50 HJAA CN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)[C@H]1CC=CCC1 11711282 LOSYVBHQZUIQFS-FQEVSTJZSA-N 408.508 4.775 0 50 HJAA O=C(NC[C@@H]1Cc2cccc(-c3ncccn3)c2O1)[C@H](c1ccccc1)C1CCCC1 12100073 UUNQCTUJRISOTQ-JTHBVZDNSA-N 413.521 4.537 0 50 HJAA Cc1ccc([C@H](C)CCN2CCC(C(=O)Nc3cccc(-c4ccn[nH]4)c3)CC2)o1 12305796 PYSHQZNXQNXIRE-QGZVFWFLSA-N 406.530 4.822 0 50 HJAA Cc1cc(CN2CCC(Oc3ccccc3C(=O)N3CCCCC3)CC2)cc(C)c1O 12595112 ZEUHWJBUCWYDOC-UHFFFAOYSA-N 422.569 4.679 0 50 HJAA Cc1cc(C)c(CN[C@@H](C)c2cnn(-c3cccc(F)c3)c2C)c(-n2cccn2)c1 14952155 ZXYVXLIXTOULRZ-SFHVURJKSA-N 403.505 4.973 0 50 HJAA C[C@H](NCc1cn(-c2ccc(F)cc2)nc1-c1ccccc1Cl)c1ccncn1 14975811 XNHROCXMZDGYSU-HNNXBMFYSA-N 407.880 4.973 0 50 HJAA CCc1ccc(OCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 19938948 AZKAGWFNPDUGOC-UHFFFAOYSA-N 414.549 4.562 0 50 HJAA C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2cccc3ccccc23)cc1 22184976 JWNPXKSPHXDUKP-QGZVFWFLSA-N 408.523 4.655 0 50 HJAA CCn1cc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)c(C)n1 147164195 KQSUPNWTORYXDA-AFFJKGHMSA-N 412.618 4.969 0 50 HJAA Cc1ccc2cccc(OS(=O)(=O)c3cc(C)c(C)cc3Br)c2n1 225538501 WLQOVEZNVPCAHA-UHFFFAOYSA-N 406.301 4.690 0 50 HJAA C[C@@H]1CCN(C(=O)c2ccc(CS(=O)(=O)c3ccccc3)cc2)[C@H]2CCCC[C@H]21 229780583 ZHYUYIZENIZSRB-LEOXJPRUSA-N 411.567 4.701 0 50 HJAA O=C(c1ccc(F)cc1)N1CCC[C@H](C(=O)N2C[C@@H]3CCCC[C@]32c2ccccc2)C1 230124304 SKBVCKTXIHKMKH-YBXDKENTSA-N 420.528 4.606 0 50 HJAA O=C(N[C@H](c1ccccc1)c1nc2ccccc2o1)[C@@H](O)c1ccc(F)c(Cl)c1 2325793229 LUUISQZCQIZCRK-UXHICEINSA-N 410.832 4.560 0 50 HJAA C[C@@H]1CN([C@H](C)C(=O)NCc2ccc(Cl)cc2)Cc2cc(Br)ccc21 2325827484 HNZUGEHIRWELRQ-ZIAGYGMSSA-N 421.766 4.727 0 50 HJAA O=C(COc1ccc(Cl)cc1Cl)Oc1ccc2c3c(c(=O)oc2c1)CCC3 943308 BGGHTHNYYHJCEI-UHFFFAOYSA-N 405.233 4.573 0 50 HJAA O=C(C[C@@H](c1ccccc1)c1cc(Br)ccc1O)NCc1ccco1 987293 KAPMSPQLVMVRLB-KRWDZBQOSA-N 400.272 4.586 0 50 HJAA COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccccc1N1CCCC1 1135774 JZKXREAUACYXAX-UHFFFAOYSA-N 424.353 4.729 0 50 HJAA Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCC(C)CC4)c3N2)cc1 1214264 OSQDEZPFAWQHQC-QZTJIDSGSA-N 406.452 4.724 0 50 HJAA Cc1cccnc1C[C@@H](C)NC(=O)c1csc2nc(-c3ccccc3Cl)cn12 12302408 OTRICZMCVCROMV-CQSZACIVSA-N 410.930 4.781 0 50 HJAA Cc1cc(C)cc(CCC(=O)N2CCC[C@H](CCC(=O)NCc3ccccc3F)C2)c1 12582711 IQFHCRLGSQSQLP-OAQYLSRUSA-N 424.560 4.710 0 50 HJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3occc3C)C2)cc1Cl 12751790 FNGUWTFDLXUVNP-HNNXBMFYSA-N 404.894 4.521 0 50 HJAA Cc1ccccc1CCN1CCC[C@@H](CN(C)Cc2cn(C)nc2-c2ccccc2)C1 14962884 LKMMZWUUJAUBMC-QHCPKHFHSA-N 416.613 4.782 0 50 HJAA Cc1cc(C)n(C[C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)n1 20617487 JAGHALKKIWASHB-SFHVURJKSA-N 414.553 4.938 0 50 HJAA CC(C)(C)OC(=O)N1CC[C@H](c2cccc(Oc3ccc(F)cc3)c2)[C@@H]1C(=O)O 221037623 ZIVKGLPAHUUWRK-RTBURBONSA-N 401.434 4.796 0 50 HJAA COC(=O)[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC(=O)[C@]12C 257347514 KCWRJZPEFSQWMV-NDGWFRDPSA-N 418.574 4.565 0 50 HJAA Cc1cccc([C@@H]2C[C@@H]2[C@@H](C)NC(=O)Nc2ccc(CCC(=O)N3CCCC3)cc2)c1 1875256099 LOGGQVVSIHLVJX-FOVJLYNBSA-N 419.569 4.864 0 50 HJAA COc1ccc(-c2cc(C(=O)OCC3C[C@H]4[C@H](C3)C4(F)F)nn2-c2ccccc2)cc1 1875343370 ZERGLHLQIAVRGF-PMACEKPBSA-N 424.447 4.996 0 50 HJAA C[C@H](NC(=O)c1cc(-c2cccs2)nc2onc(C3CC3)c12)[C@H](O)c1ccccc1 2325736241 PKMHEFOVWSBMBX-ZSEKCTLFSA-N 419.506 4.681 0 50 HJAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(Oc2ccccc2)c1 623267 RUIMACCKBISKJH-UHFFFAOYSA-N 421.493 4.840 0 50 HJAA COc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc(OC)c1OC 652105 IAHAMKLYDILQJE-UHFFFAOYSA-N 404.875 4.742 0 50 HJAA CCOC(=O)c1c(NC(=S)Nc2ccc(OC)cc2)sc2c1CC[C@H](C)C2 985935 PKLQCCKYPDXGGO-LBPRGKRZSA-N 404.557 4.867 0 50 HJAA O=C(Nc1cccc(O)c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1cccs1)N2 999347 PKGUJJXNNOMNEP-WFASDCNBSA-N 408.405 4.563 0 50 HJAA COc1ccc(CCNC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1OC 1112107 XGIHFIUTULVRRQ-UHFFFAOYSA-N 418.518 4.953 0 50 HJAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)cc1C 1137509 CIUJAZCTFLHVBT-UHFFFAOYSA-N 408.523 4.676 0 50 HJAA COc1ccc(NC2=C[C@@H](c3ccc(OC)cc3)N(c3ccc(OC)cc3)C2=O)cc1 1219697 TUYSGTISVFXVBV-DEOSSOPVSA-N 416.477 4.796 0 50 HJAA Cc1c(C(=O)C(F)(F)F)c2ccccc2n1CC(=O)N1CCCc2ccccc21 2830051 WZFFOKFDYASYFS-UHFFFAOYSA-N 400.400 4.674 0 50 HJAA CC(C)c1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1 2887891 UCLSNGHDGWEAQK-UHFFFAOYSA-N 417.509 4.618 0 50 HJAA Cc1sc(NC(=O)c2ccco2)c(C(=O)NCc2cccnc2)c1-c1ccccc1 4749584 QOQKAZHKSPUHAU-UHFFFAOYSA-N 417.490 4.894 0 50 HJAA C[C@]12CCC3(C[C@@H]1CC[C@H]1[C@H]4CCC[C@]4(C)CC(=O)[C@@]12Br)OCCO3 5276519 LDUIALZUIXGSBK-GQOWVLGYSA-N 411.380 4.859 0 50 HJAA COc1cccc(NC(=O)CCC2CCN(C(=O)Nc3ccc(C)c(C)c3)CC2)c1 12055088 PBKHOLCGJSPLET-UHFFFAOYSA-N 409.530 4.975 0 50 HJAA COCC[C@@H]1CCCCN1C(=O)c1cccc(OC2CCN(CC(C)(C)C)CC2)c1 12466831 IDCLNXBOTFHVLF-NRFANRHFSA-N 416.606 4.607 0 50 HJAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)[C@H]1CCCN(C2CCOCC2)C1 12584619 QTWIPPUXRICUMY-FQEVSTJZSA-N 403.526 4.664 0 50 HJAA Cc1nccn1-c1ccc(NC(=O)[C@H]2CCCN(C/C=C/c3ccc(F)cc3)C2)cc1 15075106 BOBUSJGJJBRHIF-XAFBZQIESA-N 418.516 4.684 0 50 HJAA CCOc1cc(C=O)cc(Cl)c1OCc1ccccc1I 16424831 PRWHMINQBYAYTA-UHFFFAOYSA-N 416.642 4.735 0 50 HJAA O=C(c1sc2cccc(Cl)c2c1Cl)N1N=C(C(F)F)C[C@@]1(O)C(F)F 17090187 NJCUHEIEDDWCJV-CQSZACIVSA-N 415.195 4.629 0 50 HJAA O=C(NC[C@H]1Cc2cc(-c3cnc4ccccc4c3)cc(F)c2O1)c1ccsc1 19788015 JETIFZUMYAJBLG-LJQANCHMSA-N 404.466 4.836 0 50 HJAA Cn1/c(=N\C(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)sc2ccccc21 137749721 YIXSHQLWFYJGLS-CUXYQOGBSA-N 419.388 4.791 0 50 HJAA O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc2ccccc2c1 245326874 MUTCSHDRYWFKDV-DSNGMDLFSA-N 420.468 4.891 0 50 HJAA O=C(NC[C@H]1Cc2cccc(-c3ccncc3)c2O1)[C@@H]1CCCc2c1[nH]c1ccccc21 299767586 IDRRUJVKXKBAHY-AUSIDOKSSA-N 423.516 4.770 0 50 HJAA COc1ccc(Oc2ccc(NC(=O)CCn3nc(C)c(C(C)=O)c3C)cc2)cc1 952860350 MWZIUELSWXXCPL-UHFFFAOYSA-N 407.470 4.532 0 50 HJAA COc1cc2c(cc1-c1nccn1[C@@H]1CCC[C@H]1OCc1ccccc1)OCCO2 1857702179 CKXOCOKPOLJKDA-WOJBJXKFSA-N 406.482 4.640 0 50 HJAA C[C@@]1(C(=O)Nc2cccc(Oc3cccc(C(F)(F)F)c3)c2)CCCCNC1=O 1875347522 OQVFPBAGPLNSAZ-HXUWFJFHSA-N 406.404 4.743 0 50 HJAA COc1ccc([C@@H]2[C@@H](Oc3ccccc3)C(=O)N2c2ccc(C)c(C)c2)cc1OC 717829 ZHYHURCCOGWEPT-DNQXCXABSA-N 403.478 4.856 0 50 HJAA COc1cc2c(cc1OC)[C@H](c1ccc(OCc3ccccc3)c(OC)c1)CC(=O)N2 816283 WFLOKVCGAWZJDI-SFHVURJKSA-N 419.477 4.766 0 50 HJAA O=C(Nc1ccc2ccccc2c1)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 1101096 RSOKMHQXWXIZCI-MRXNPFEDSA-N 409.283 4.594 0 50 HJAA CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1-c1ccc(OC)cc1 1127235 LIOINGXNJZJZGL-UHFFFAOYSA-N 416.934 4.666 0 50 HJAA COc1ccc2c(Cl)c(C(=O)NC(=S)N[C@H](C)c3ccccc3)sc2c1 1129364 TWCOYTOUYKBLBV-LLVKDONJSA-N 404.944 4.929 0 50 HJAA Cc1ccc(-n2c([C@H](C)Cn3nc(C)c(Br)c3C)n[nH]c2=S)c(C)c1 6626966 ROYGYEYQVFUMTL-GFCCVEGCSA-N 420.380 4.926 0 50 HJAA C[C@H](Cc1ccsc1)NC1CCN(c2ccc(C(=O)NC3CCCC3)cc2)CC1 14881679 BDDDJLAUARLIFA-GOSISDBHSA-N 411.615 4.610 0 50 HJAA Cc1cc(C(=O)Nn2c(=S)[nH]c3sc(C)c(-c4ccccc4)c3c2=O)cs1 17089655 JNZBQEJVFZOHDO-UHFFFAOYSA-N 413.549 4.850 0 50 HJAA Cc1csc([C@H](C)N(C)C(=O)c2cc(-c3cncnc3)nc3c(C)cccc23)n1 63848014 MFKXRJVNXCRIAZ-HNNXBMFYSA-N 403.511 4.598 0 50 HJAA CCOc1ccc([C@H]2Cn3nc(-c4nc(-c5ccccc5C)no4)cc3CO2)cc1 263618055 RADBRSPKNAGXNV-OAQYLSRUSA-N 402.454 4.579 0 50 HJAA CC(C)Cc1noc([C@H]2CCCN(C(=O)c3ccc4c5c([nH]c4c3)CCCC5)C2)n1 952977906 JEIZIQBNJXJYNK-KRWDZBQOSA-N 406.530 4.648 0 50 HJAA Cc1cc(Oc2ccc(Oc3ccc(C(N)=O)cc3C)cc2)nc(-c2cccnc2)n1 1875262043 FOKNMXXELXOJHC-UHFFFAOYSA-N 412.449 4.839 0 50 HJAA Cc1cc(Br)cc([C@H]2CCCN2C[C@@H](O)CCOCc2ccccc2)c1 1875345067 RBVMWCWSSMOSCV-FCHUYYIVSA-N 418.375 4.862 0 50 HJAA CCN(CC)c1ccc(NC(=O)c2ccccc2I)c(C)c1 683040 SKHZBJVGXZSHEX-UHFFFAOYSA-N 408.283 4.698 0 50 HJAA CCOC(=O)c1cc(CC)sc1NC(=O)COc1ccc(Cl)cc1Cl 706646 GKMXPLWOHYPHQQ-UHFFFAOYSA-N 402.299 4.812 0 50 HJAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(OC)c1)Nc1ccccc1-2 2062114 QSTDHJDJSJQSBS-FQEVSTJZSA-N 424.526 4.951 0 50 HJAA CCOc1ccc([C@H]2C[C@H](c3ccc(Cl)cc3Cl)Nc3nc(N)nn32)cc1 2843790 MJKAMCCBKOBPTG-IAGOWNOFSA-N 404.301 4.712 0 50 HJAA CCCSc1nnc2c(n1)O[C@H](c1cccc(OCC)c1OC)Nc1ccccc1-2 2874049 SFNGFHLGGXARKP-HXUWFJFHSA-N 424.526 4.951 0 50 HJAA CCCCSc1nnc2c(n1)O[C@H](c1ccc3c(c1)OCO3)Nc1ccccc1-2 2914679 QPUXQTZXQLDKBO-LJQANCHMSA-N 408.483 4.663 0 50 HJAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)[C@@H]2CC=CCC2)CC1 12317926 HQECQJUQAGHHNP-RUZDIDTESA-N 417.597 4.987 0 50 HJAA Cc1occc1C(=O)N(C)CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1 12570234 GQPQPYPBSAENKC-UHFFFAOYSA-N 408.464 4.634 0 50 HJAA CCn1cc(CN2CCCC23CCN(c2cc(C)nc4ccccc24)CC3)c(C)n1 72477513 PZTPVVLUFMYLLO-UHFFFAOYSA-N 403.574 4.703 0 50 HJAA COc1ccc(Br)cc1CN1CCN2CCC[C@H]2[C@H]1C1CCCCC1 244778752 PVWSCJXHSRLQEG-PZJWPPBQSA-N 407.396 4.687 0 50 HJAA Cc1cc(CN(C)C(=O)CSc2cn(Cc3ccccc3)c3ccccc23)on1 426530416 KZKBQRHKBNDUKK-UHFFFAOYSA-N 405.523 4.737 0 50 HJAA O[C@@]1(c2ccc(F)cc2)CCN([C@@H](c2ccccc2)c2nc(-c3ccccc3)no2)C1 777739656 XRNBUVBQKLIWAJ-DHLKQENFSA-N 415.468 4.559 0 50 HJAA NC(=O)CC[C@H]1CCCN(Cc2cccc(Oc3cccc(C(F)(F)F)c3)c2)C1 952988831 KZHBFMFCXBELBF-MRXNPFEDSA-N 406.448 4.975 0 50 HJAA COC(=O)c1c(NC(=O)[C@H]2[C@@H](C=C(Cl)Cl)C2(C)C)sc2c1CCCC2 826650 UWSZYVGOHAUBPU-QMTHXVAHSA-N 402.343 4.943 0 50 HJAA NC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc2c1CCCCCC2 994631 DYSVNSFMBZAYMT-UHFFFAOYSA-N 407.333 4.521 0 50 HJAA COc1ccc(CC(=O)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1OC 1206281 AECJQNFUGRQAKE-UHFFFAOYSA-N 424.884 4.791 0 50 HJAA CCCCOc1ccccc1NC(=O)[C@@H](CC(C)C)N1C(=O)c2ccccc2C1=O 1777497 BXBONRHAUXRTBP-HXUWFJFHSA-N 408.498 4.515 0 50 HJAA Cc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=N3)cc1 2256571 SCNMAJFBWPLJQU-DNQXCXABSA-N 410.452 4.938 0 50 HJAA O=C(N[C@H](Cc1cccc(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2567690 UOZAKKJRIKXQPY-JOCHJYFZSA-N 421.880 4.874 0 50 HJAA in-vitro CCOC(=O)c1ccc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)cc1 4820448 ZSYYKMLEYPTIEN-UHFFFAOYSA-N 412.898 4.797 0 50 HJAA CCc1n[nH]c(C(=O)N2CCC[C@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)c1C 12209453 IMQVKFJEYAKVPU-IBGZPJMESA-N 417.509 4.808 0 50 HJAA CC(C)(C)C1=NN(c2nc(-c3ccco3)cc(C(F)(F)F)n2)[C@](O)(C(F)(F)F)C1 13643054 RCXJDTCIBICGSR-OAHLLOKOSA-N 422.329 4.619 0 50 HJAA CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1 29319828 OROAFUQRIXKEMV-LDADJPATSA-N 424.522 4.744 0 50 HJAA fda CCc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(C)cc3)on2)N2CCCC2)cc1 32622135 HJDIXKRYYQZYQS-HSZRJFAPSA-N 403.526 4.779 0 50 HJAA COc1ccc(CCC(=O)N2CCC[C@H]2c2nc(-c3ccccc3Cl)no2)cc1 169754571 QGRAJRMRBMJPAP-IBGZPJMESA-N 411.889 4.695 0 50 HJAA Cc1nc2ccccn2c1-c1nnc2sc(COc3ccc4ccccc4c3)nn12 227143597 UFYWUZDITPXPLK-UHFFFAOYSA-N 412.478 4.541 0 50 HJAA COc1ccc(C(=O)C[C@H](c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1801578 XPLADPIUTYFBBX-XMMPIXPASA-N 424.518 4.800 0 50 HJAA Cc1cc(Cl)c(OCCCn2cnc3ccccc3c2=O)c(Br)c1 3003886 OSRANAGZQIRLQI-UHFFFAOYSA-N 407.695 4.590 0 50 HJAA CC(/C=C1\SC(=O)N(CCCC(=O)Nc2nccs2)C1=O)=C\c1ccccc1 4746918 TVJPPZIZCCMRIS-QLKCLSONSA-N 413.524 4.545 0 50 HJAA c1ccc(-c2cnc(-c3ccncc3)nc2[C@@H]2CCCN([C@@H]3CCSC3)C2)cc1 11786477 IMFWWHSWTULOTP-NHCUHLMSSA-N 402.567 4.891 0 50 HJAA O=c1c(CNCc2cccnc2)cc2ccc(F)cc2n1CCSc1ccccc1 11839421 NBXDFDWJUXJPNX-UHFFFAOYSA-N 419.525 4.618 0 50 HJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3ccc(C)s3)C2)cc1Cl 11949341 ZHPHWYNQOJZHSL-HNNXBMFYSA-N 420.962 4.990 0 50 HJAA CCOc1cc(CN[C@H](C)c2cnn(-c3ccc(F)cc3F)c2C)ccc1OC 12299264 LUVNLCABHQAPMB-CQSZACIVSA-N 401.457 4.717 0 50 HJAA Cc1cc(C)c(CN[C@H](C)c2cnn(-c3cccc(F)c3)c2C)c(-n2cccn2)c1 14952149 ZXYVXLIXTOULRZ-GOSISDBHSA-N 403.505 4.973 0 50 HJAA COc1ccc(-c2nc(CN(C)[C@H](C)c3ccc4c(c3)OCCO4)c(C)o2)c(OC)c1 14957151 DMFDXQYHMJNTHQ-OAHLLOKOSA-N 424.497 4.631 0 50 HJAA O=C(c1cccc(OC2CCN(Cc3ccc(F)cc3Cl)CC2)c1)N1CCCC1 15073591 PPWARJSLEGLJTR-UHFFFAOYSA-N 416.924 4.759 0 50 HJAA FC(F)(F)c1cccc(N2CCN([C@H]3CCCN(Cc4cccs4)C3)CC2)c1 20774897 WMXHZIYNTOUUQT-IBGZPJMESA-N 409.521 4.554 0 50 HJAA COc1ccc(CN2CCC[C@@H](c3n[nH]cc3-c3ccc(F)c(F)c3)C2)c(OC)c1 42972158 IGBOOWMQOASPEL-QGZVFWFLSA-N 413.468 4.752 0 50 HJAA CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3CC=C4CC5(CC[C@]4(C)[C@@H]3CC[C@@]21C)OCCO5 71770526 BSQMPBUBHHDZDS-SCJYBBROSA-N 416.558 4.583 0 50 HJAA CCNc1nc(C)cc(Nc2ccc(NC(=O)Cc3c[nH]c4ccccc34)cc2)n1 77137454 GOYWXWXQFMTXOD-UHFFFAOYSA-N 400.486 4.623 0 50 HJAA O=C(c1csc(-c2ccccc2)n1)N1CCC[C@@H](n2ccc(C(F)(F)F)n2)C1 170593904 ORQKIIFZSCUHQA-CQSZACIVSA-N 406.433 4.503 0 50 HJAA CC(C)=C[C@@H]1[C@H](C(=O)N2CCCN(C(=O)Nc3cccc(Cl)c3)CC2)C1(C)C 170604453 MCBJBFHNCUKGSL-RTBURBONSA-N 403.954 4.645 0 50 HJAA O=C(Nc1ccc(SCCN2CCCCC2)cc1)c1cccc(Cn2ccnc2)c1 1276938049 CINLPCRZDMKJTG-UHFFFAOYSA-N 420.582 4.762 0 50 HJAA Cc1sc([C@@H](C)N)nc1C(=O)Nc1cnn(-c2cccc(Cl)c2)c1C(C)C 2325827545 JGSGNXWRUXWATP-LLVKDONJSA-N 403.939 4.686 0 50 HJAA COc1ccccc1N[C@@H](NC(=O)OCc1ccccc1)C(Cl)(Cl)Cl 825887 JAKQZXZDCNIIJP-HNNXBMFYSA-N 403.693 4.730 0 50 HJAA COc1ccc([C@@H]2[C@@H](Oc3ccccc3C)C(=O)N2Cc2ccc(F)cc2)cc1OC 1444362 BIZKXKSWGKZWSD-DNQXCXABSA-N 421.468 4.682 0 50 HJAA C[C@H](c1nccs1)N(C)C(=O)[C@H]1CC(C(c2ccccc2)c2ccccc2)=NO1 12100016 NHMMUWIIBHDWCD-OXQOHEQNSA-N 405.523 4.640 0 50 HJAA O=C(CCC1CCN(Cc2ccc(-c3ccco3)cc2)CC1)NCc1cccnc1 12303640 GTOZMUYYTXYWQB-UHFFFAOYSA-N 403.526 4.650 0 50 HJAA CCOC(=O)C1(CCOC)CCN(Cc2ccc(N(C)c3ccccc3)cc2)CC1 12307067 XVCFPMXAMBGNFN-UHFFFAOYSA-N 410.558 4.636 0 50 HJAA O=C1C[C@H](Sc2nc3ccccc3s2)C(=O)N1c1ccccc1C(F)(F)F 100114928 KHOOLLWTNUNTPQ-AWEZNQCLSA-N 408.426 4.739 0 50 HJAA C[C@@H]1CC[C@@H]2C(=O)N(c3ccccc3OCC(=O)c3ccc(Cl)cc3)C(=O)[C@H]2C1 101880091 BLEMRCDJRLGILC-JLSDUUJJSA-N 411.885 4.527 0 50 HJAA COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)OC(C)(C)CC4=O)ccc1OC(C)C 217605022 CIOKHZATICVHPY-MRXNPFEDSA-N 410.466 4.667 0 50 HJAA biogenic O=C(Nc1cccc2c(NC(=O)[C@@H]3[C@H]4CCCC[C@H]43)cccc12)C1[C@H]2CCCC[C@H]12 239309738 HUUNVNZQBWVCGT-AIBQHXCESA-N 402.538 5.589 0 50 HJAA O=C(Nc1ccc(OCc2cn3ccccc3n2)cc1)[C@@H]1CCCc2c(O)cccc21 242038593 VMJOZGXZRUYBPD-JOCHJYFZSA-N 413.477 4.678 0 50 HJAA C[C@H]1C[C@@H](C(=N)O)c2ccccc2N1S(=O)(=O)Cc1ccc(Cl)cc1Cl 328593262 UFEHLSQUEYDGHZ-XHDPSFHLSA-N 413.326 4.741 0 50 HJAA CC(C)c1nc(C2CCN(C(=O)c3cc4ccc(OC(F)(F)F)cc4[nH]3)CC2)no1 408518240 XTCBHYFWKFDSQP-UHFFFAOYSA-N 422.407 4.593 0 50 HJAA CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1[C@@H](c1nc(C3(C(F)(F)F)CCC3)no1)C2 1875330559 TUZXMZLGFGQMMV-AVGNSLFASA-N 401.429 4.557 0 50 HJAA CC[C@H](Sc1nnc(-c2ccc(C)cc2)n1C)C(=O)Nc1ccc(C(C)=O)cc1 624549 YVCIZBRIDGIAMF-IBGZPJMESA-N 408.527 4.503 0 50 HJAA COc1cc([C@@H]2CC(=O)Nc3cc4c(cc32)OCCO4)ccc1OCc1ccccc1 816268 JTTNPCIGDLMFEC-SFHVURJKSA-N 417.461 4.520 0 50 HJAA COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2C)cc1 882052 OFBAJUYAGVBDCP-UHFFFAOYSA-N 417.490 4.939 0 50 HJAA COC(=O)C1=CN(C2CCCCC2)C=C(C(=O)OC)C1c1cccc(Cl)c1Cl 1120223 ABYSVJVWIFFVOR-UHFFFAOYSA-N 424.324 4.839 0 50 HJAA CC1=CC(C)(C)N(C(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)c2c(C)cc(C)cc21 2290368 FWOUEGMYDINJQC-KRWDZBQOSA-N 402.494 4.517 0 50 HJAA O=C(CCS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)c1ccc2ccccc2c1 2541820 HEFXVGUBFBDXNJ-UHFFFAOYSA-N 414.351 4.582 0 50 HJAA COc1ccc(CCNc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)cc1OC 4757696 NORYMXXHSPGPNW-UHFFFAOYSA-N 421.394 4.973 0 50 HJAA COc1cc(/C=C/C(=O)Nc2nnc(C(C)C)s2)ccc1OCc1ccccc1 8970015 BRABUYZTXZURMV-ZRDIBKRKSA-N 409.511 4.901 0 50 HJAA Cc1ccc(CNC(=O)CCc2nnc(C3(c4ccc(Cl)cc4)CCC3)o2)s1 12072579 VDOCUMYFXMQOMM-UHFFFAOYSA-N 415.946 4.812 0 50 HJAA O=C(Nc1ccc(-c2cc3ccccc3[nH]2)cc1)C1CCN(C2CCOCC2)CC1 15064277 KLHMBBNWXVJGTH-UHFFFAOYSA-N 403.526 4.664 0 50 HJAA Fc1ccc(NC(=S)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c(F)c1 20363390 DGXGNMNBONPFCJ-UHFFFAOYSA-N 416.324 4.786 0 50 HJAA Cc1ccc2oc(CN(Cc3ccco3)C(=O)c3cc(O)c4c(cnn4C)c3)cc2c1 2325735760 ODFAPUOICAZRIQ-UHFFFAOYSA-N 415.449 4.769 0 50 HJAA C[C@H](C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)O)c1ccc(F)c(Cl)c1 2325877495 SFYBZCUUVBLAIY-GTNSWQLSSA-N 405.878 4.609 0 50 HJAA Cc1cc(OCC(=O)Nc2ccc3nn(-c4ccccc4)nc3c2)cc(C)c1Cl 659092 SPTYBDFZJXCPIT-UHFFFAOYSA-N 406.873 4.708 0 50 HJAA biogenic,in-vitro O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)c1cccs1 663090 IMKURQQTMQNGRL-UHFFFAOYSA-N 424.572 4.972 0 50 HJAA CCCc1cc(C(=O)Nc2sc(C)c(C)c2C(=O)NCc2cccnc2)cs1 1054542 TTZLFTUTYSBLEU-UHFFFAOYSA-N 413.568 4.956 0 50 HJAA CC(C)c1ccc([C@@H]2C[C@H](c3ccc(Br)cc3)Nc3nc(N)nn32)cc1 1111757 ZHWWLHZXNWODJB-MSOLQXFVSA-N 412.335 4.893 0 50 HJAA Cc1nc(-c2ccc(C(=O)Nc3cccc(I)c3)cc2)cs1 1143281 WFJDXNKIZAKKKN-UHFFFAOYSA-N 420.275 4.975 0 50 HJAA CCOC(=O)c1ccc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1 1179248 NPIZOPRYHQNXDZ-UHFFFAOYSA-N 402.809 4.872 0 50 HJAA CCCCSc1nnc2c(n1)O[C@H](c1cc(OC)ccc1OC)Nc1ccccc1-2 2062217 NWWNARXRJDMPDN-HXUWFJFHSA-N 424.526 4.951 0 50 HJAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(C)o1)N(C(C)=O)c1ccccc1-2 2094320 LIQXVUZEWZQLQZ-HXUWFJFHSA-N 410.499 4.776 0 50 HJAA CSc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1 2881601 XCWMOTLZUHEVQM-UHFFFAOYSA-N 422.424 4.927 0 50 HJAA CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H]1C[C@@H]1c1ccc(C)cc1 6711141 RIYDYHAYTLTHOZ-MOPGFXCFSA-N 406.555 4.917 0 50 HJAA COc1ccc(C2=NN(C(=O)CCC(=O)O)[C@H](c3ccc(Cl)cc3Cl)C2)cc1 9363775 LLRALJXJPWATKY-SFHVURJKSA-N 421.280 4.545 0 50 HJAA O=C(Nc1ccc(-c2cc3ccccc3[nH]2)cc1)C1CCN(C(=O)c2ccncc2)CC1 12024937 DTAHGTGKXUBCAW-UHFFFAOYSA-N 424.504 4.721 0 50 HJAA O=C(Nc1cccc(-c2ccc(F)cc2)c1)[C@@H]1CCCN(C(=O)c2ccccc2)C1 12715045 FCGWRFQXERGJSW-OAQYLSRUSA-N 402.469 4.984 0 50 HJAA O=C(Nc1ccnn1C1CCN(Cc2ccc(F)cc2)CC1)c1ccccc1Cl 14956666 RFQBIKXLLAWLQC-UHFFFAOYSA-N 412.896 4.765 0 50 HJAA CN(Cc1ccccc1Br)N1C(=O)[C@@H](c2ccccc2)c2ccccc21 101173536 PPHIZVUJBBBILU-NRFANRHFSA-N 407.311 4.975 0 50 HJAA CCOc1ccc(NC(=O)c2ccc3c(c2)N(CC)[C@@H]2CCCCCN2C3=O)cc1 169766235 WTHRTPAYNCDLNM-QFIPXVFZSA-N 407.514 4.520 0 50 HJAA O=C(c1csc(-c2ccccn2)n1)N1CCCCc2c(Br)cccc21 170594139 NKBPXZIXJIOAAZ-UHFFFAOYSA-N 414.328 4.951 0 50 HJAA O=C(O)[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C1CCCC1 725242244 PELSKMURSVIEBC-FCHUYYIVSA-N 405.494 4.758 0 50 HJAA O=C(Nc1cccc(C(=O)Nc2cccc(F)c2)c1)N[C@@H]1CCN(C2CCCCC2)C1 1475998997 UXTQUJORLGYUPV-OAQYLSRUSA-N 424.520 4.607 0 50 HJAA C[C@@H](Cc1nc(-c2ccccc2)no1)NC(=O)c1cc(C(F)(F)F)ccc1Cl 1875316488 UOCZHCVCOVCTNS-NSHDSACASA-N 409.795 4.770 0 50 HJAA CCO[C@@H](c1nc(-c2ccc(Cl)cc2O)nn1[C@@H]1CCCOC1)C1CCCC1 2325828478 IDZXVVJJRRIEIA-VQIMIIECSA-N 405.926 4.923 0 50 HJAA COC(=O)c1ccc(C(c2ccc(C(=O)OC)cc2)(C(F)(F)F)C(F)(F)F)cc1 652788 QUFDSCGHPQSICZ-UHFFFAOYSA-N 420.305 4.671 0 50 HJAA COc1ccc(CC(=O)N[C@@H](c2ccccc2)c2ccccc2Br)cc1 1071936 HGBRGUTYXZDJES-QFIPXVFZSA-N 410.311 4.906 0 50 HJAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)CC(c1ccccc1)c1ccccc1 1118481 UPUAABOSMNGPTE-UHFFFAOYSA-N 419.477 4.651 0 50 HJAA O=C(COc1ccccc1Cl)Nc1ccc(-c2nc3ccccc3c(=O)o2)cc1 1216112 BJUOKYNQCFFUTE-UHFFFAOYSA-N 406.825 4.526 0 50 HJAA CCOC(=O)c1c(NC(=O)c2cccs2)sc(C(=O)NC2CCCCC2)c1C 1439738 NCMGHGYEFYGMLU-UHFFFAOYSA-N 420.556 4.610 0 50 HJAA Cc1ccc(C(=O)[C@@H](OC(=O)CNC(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 1838460 CLFVTBYKWUDCDW-QHCPKHFHSA-N 421.880 4.546 0 50 HJAA aggregator COc1cc(NC(=O)c2cccc(C)c2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1 2800231 USAIUPQZXVBWPO-UHFFFAOYSA-N 415.898 4.742 0 50 HJAA O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(I)ccc1Cl 4918961 PKSKBWDGBQPGAO-UHFFFAOYSA-N 415.702 4.643 0 50 HJAA COc1cc(OC)c(OC)cc1CN1CCC[C@@H](C(=O)c2ccccc2SC)C1 11754224 MZPISNDHKBGTTJ-MRXNPFEDSA-N 415.555 4.529 0 50 HJAA COc1ccc(CN2CC[C@H](N3CCC(Cc4ccccc4)CC3)CCC2=O)cc1 12218645 KZBTVULLYDHESA-XMMPIXPASA-N 406.570 4.531 0 50 HJAA COc1ccccc1Oc1ccc(NC(=O)[C@@H]2CC(=O)N(C)c3ccccc32)cc1 26614828 YOQGXYMVNHIMCR-LJQANCHMSA-N 402.450 4.576 0 50 HJAA CCCN1C(=O)/C(=C/c2nc3ccccc3c(=O)n2-c2ccccc2)c2cc(C)ccc21 31829105 OEQINKGTQJKQRG-OQKWZONESA-N 421.500 4.991 0 50 HJAA O=C(NCc1cccnc1OCC(F)(F)F)c1cncc(-c2ccc(Cl)cc2)c1 34884344 ZSKFKDOCPJGONT-UHFFFAOYSA-N 421.806 4.668 0 50 HJAA CC1=C(Br)CN(C(=O)c2ccc(NC(=O)c3cccs3)cc2)CC1 225490163 KXBBUJMSHVPJEF-UHFFFAOYSA-N 405.317 4.515 0 50 HJAA C[C@@H]1C[C@H](NC(=O)c2cccc(C(=O)N[C@H]3C[C@H](C)CC(C)(C)C3)c2)CC(C)(C)C1 239305896 GEDYDMDWVRNOIZ-UDKICSLYSA-N 412.618 5.576 0 50 HJAA CCS[C@@H]1CC[C@H](N(C)CC(=O)Nc2ccc(Br)cc2Cl)C1 464781289 YCJDGQRNPPMGDO-QWHCGFSZSA-N 405.789 4.647 0 50 HJAA CN(Cc1cccc(C(F)(F)F)c1)Cc1ccccc1OCC(=O)N1CCCCC1 952966428 HRZFOPCUTAOZEA-UHFFFAOYSA-N 420.475 4.729 0 50 HJAA CC(C)Cc1nc(CN(C)C(=O)CCc2ccc(-c3ccc(Cl)cc3)[nH]2)no1 952981478 YXPZYGYICVHMEW-UHFFFAOYSA-N 400.910 4.508 0 50 HJAA CON(C)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(OCCC(C)C)cc1 1775965273 QCYZXAXUALZLJA-NTCAYCPXSA-N 419.525 4.997 0 50 HJAA O=C(Nc1ccc(-n2ccnc2O)cc1)c1ccnc(SCc2ccccc2)c1 1875252052 HJAUDPWQCHDIEB-UHFFFAOYSA-N 402.479 4.518 0 50 HJAA COC(=O)C(C)(C)c1[nH]c(=NCC2(c3ccc(C)cc3C)CCCC2)sc1C 1875332777 JWAZSLYQZUOJFG-UHFFFAOYSA-N 400.588 4.865 0 50 HJAA O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)c1ccc(Cl)cc1 1058146 ZUYGRTAXGOBVSV-UHFFFAOYSA-N 410.886 4.610 0 50 HJAA Cc1ccc(-c2nn3c(C)nnc3s2)cc1NCc1cccc(Br)c1 1060343 RVXMBBWWHMOTIA-UHFFFAOYSA-N 414.332 4.844 0 50 HJAA O=C(Nc1ccc2oc(-c3cncc(Br)c3)nc2c1)c1cccs1 1105602 DZZFFQPRXMROKR-UHFFFAOYSA-N 400.257 4.966 0 50 HJAA CCOC(=O)c1c(C)n(CCc2ccc(OCC)c(OCC)c2)c2ccc(O)cc12 1304680 YNNYGKJQKJFNFW-UHFFFAOYSA-N 411.498 4.872 0 50 HJAA CN(C)c1ccc(C(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2)cc1 2813573 PEDDXENBIAJXPQ-UHFFFAOYSA-N 423.310 4.998 0 50 HJAA CCCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 2843916 MCFYXCFWCFQKBA-UHFFFAOYSA-N 410.326 4.859 0 50 HJAA CCn1c(=O)n(CC)c2cc(NC(=O)CSc3ccc4ccccc4c3)ccc21 4821414 NNYUFHQGQLKCBB-UHFFFAOYSA-N 405.523 4.727 0 50 HJAA O=C(c1ccc2ccccc2n1)N(Cc1cccc(OC[C@H]2CCCCO2)c1)C1CC1 11972819 GYCRYZXHMBFJDA-HSZRJFAPSA-N 416.521 4.988 0 50 HJAA CCC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1 37868543 JOFIVNHFPXTHOU-UHFFFAOYSA-N 416.268 4.790 0 50 HJAA COc1ccc([C@H](NCC(=O)N2N=C(c3ccco3)C[C@H]2c2ccco2)C(C)C)cc1 215988833 OZIYFPDKMGNJMY-GBXCKJPGSA-N 421.497 4.546 0 50 HJAA O=C(Nc1ccc(Br)c(F)c1)N1CCC(c2ncc3n2CCCC3)CC1 433011166 DYSNDCNZOKRYIV-UHFFFAOYSA-N 421.314 4.533 0 50 HJAA O=C(CCCc1ccc(O)c(F)c1)N(Cc1ccccc1)C[C@@H](O)c1ccccc1 804412568 VARNGNQGHAVOFV-XMMPIXPASA-N 407.485 4.616 0 50 HJAA O=C(/C=C/c1cccs1)Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1 1775974597 XCHUFOFYQJZBNL-KPKJPENVSA-N 403.912 4.886 0 50 HJAA C[C@@H](C(=O)OCc1cc(Cc2ccccc2)on1)c1ccc(Br)cc1 1875345045 TZOLDVHRLAVVDO-CQSZACIVSA-N 400.272 4.875 0 50 HJAA CN(CCc1ccccn1)C[C@@H]1CCC[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)C1 2100480655 MQLQAGJHXOWJMX-DYESRHJHSA-N 419.491 4.564 0 50 HJAA O=C(Cc1cc2c(ccc3ccccc32)o1)OCc1csc(-c2ncccn2)n1 2325702290 MERNSOJEMAEDKV-UHFFFAOYSA-N 401.447 4.785 0 50 HJAA O=C(c1ccc(-c2cncnc2)cc1F)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822415 WQLVEUGEGSIQNQ-UHFFFAOYSA-N 411.864 4.620 0 50 HJAA COc1cccc2c1C[C@@H](C(=O)Nc1ccccc1NCc1ccccc1C)CO2 2325842418 XNUDEEKMRUAKJP-LJQANCHMSA-N 402.494 4.806 0 50 HJAA Cc1cc(=N[C@H](C)CCc2ccc3c(c2)OCO3)[nH]c2ccc(Br)cc12 2325853159 FZNFDGVHZDINBC-CQSZACIVSA-N 413.315 4.890 0 50 HJAA CS(=O)(=O)c1ccc2nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)sc2c1 657093 RZIKUIXNAKQGGU-UHFFFAOYSA-N 416.311 4.651 0 50 HJAA O=C(CCS(=O)(=O)c1ccc(Br)cc1)c1ccc2ccccc2c1 732291 AOXAPGRGVRNAAF-UHFFFAOYSA-N 403.297 4.649 0 50 HJAA Cc1cccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2cccc(F)c2)c1 752789 OSFAHVXGGLJDKL-UHFFFAOYSA-N 414.440 4.824 0 50 HJAA O=C(Nc1nc(-c2ccccc2)cs1)[C@@H]1CCCN1C(=O)OCc1ccccc1 829471 VCYWPDBDGYFVMY-IBGZPJMESA-N 407.495 4.550 0 50 HJAA Cc1cc(OCC(=O)Nc2ccc(N(C)C)c3ccccc23)ccc1Br 1183923 ZPWPAJLNECWRSY-UHFFFAOYSA-N 413.315 4.994 0 50 HJAA Cc1ccccc1O[C@@H]1C(=O)N(Cc2ccc3c(c2)OCO3)[C@@H]1c1sccc1C 1421951 SFCGFPORNBCDLJ-SFTDATJTSA-N 407.491 4.625 0 50 HJAA COc1c(F)c(F)c(C(=O)Nc2c(C)cc(Br)cc2C)c(F)c1F 2890171 LTTFKOVOABFQMF-UHFFFAOYSA-N 406.173 4.883 0 50 HJAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4F)ccc3o2)cc1 2982392 VQJRDMGZNQNKJF-UHFFFAOYSA-N 421.453 4.769 0 50 HJAA O=C(Nc1cccc(C(F)(F)F)c1)/C(=C\c1ccco1)NC(=O)c1cccs1 4827037 QIUSDEPQDGNWOS-RVDMUPIBSA-N 406.385 4.770 0 50 HJAA CC(=O)c1ccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2ccccc2Cl)cc1 5123754 ZHBPXUFFKZTUFA-DEDYPNTBSA-N 408.841 4.545 0 50 HJAA O=c1nc(N2CCCCCC2)ccn1-c1nc(-c2ccccc2)oc1-c1ccccc1 5902261 AVZGEVBFMDJPHE-UHFFFAOYSA-N 412.493 4.935 0 50 HJAA Cc1nn(Cc2ccc(F)cc2)c(C)c1NS(=O)(=O)c1ccc(CC(C)C)cc1 6553264 ZEAPXHYSBUOMSN-UHFFFAOYSA-N 415.534 4.687 0 50 HJAA O=C(c1csc2nc(-c3cccc(F)c3)cn12)N1CCCC[C@@H]1c1ccccn1 12300361 AHNDXOGHIUEWRL-LJQANCHMSA-N 406.486 4.964 0 50 HJAA COc1ccc(C[C@]2(CCC(=O)NC3CCCCCC3)CCC(=O)N2)c2ccccc12 14888456 QDVSCSNANCZNCE-SANMLTNESA-N 422.569 4.659 0 50 HJAA O=C(C1CC1)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 14996315 BTXUVEMQTBQQMF-UHFFFAOYSA-N 404.485 4.781 0 50 HJAA Clc1cccc(N2CCN([C@@H]3CCCN(Cc4cccc5cccnc45)C3)CC2)c1 19535808 MFNHSKYNIIABEO-XMMPIXPASA-N 420.988 4.675 0 50 HJAA CCNC(=O)[C@@H]1C[C@@H](NC2CCCCCCC2)CN1Cc1cccc2ccccc12 20916558 GXWCIYHWIXNXII-NOZRDPDXSA-N 407.602 4.621 0 50 HJAA CC(C)c1ccccc1NC(=O)CCC(=O)N[C@@H](C)c1ccccc1-n1cccn1 55088977 HGILSKLSVGFYMH-SFHVURJKSA-N 404.514 4.592 0 50 HJAA COc1ccc(F)c(C(=O)N[C@H](C)c2cccc(NC(=O)c3ccccc3)c2)c1OC 170606881 FZSQLVCPOAIADY-OAHLLOKOSA-N 422.456 4.586 0 50 HJAA COc1ccc(NC(=O)c2ccc(Oc3cccc(Br)c3)nc2)cc1O 225453251 MHZSVFWZZYAHOQ-UHFFFAOYSA-N 415.243 4.603 0 50 HJAA CCCn1c(C)nc2cc(NC(=O)c3ccc(Cn4nc(C)cc4C)cc3)ccc21 823026495 USQIXKGAGPWTDT-UHFFFAOYSA-N 401.514 4.869 0 50 HJAA C[C@H]1CCC[C@@H](C)N1C(=O)[C@H](C)n1nc(C(F)(F)F)c(Br)c1C1CC1 2775059 YANHPWOAIVBODE-AXFHLTTASA-N 422.289 4.892 0 50 HJAA CCCOC(=O)c1cc(NC(=S)NC(=O)c2cc3ccccc3o2)ccc1Cl 2989451 NVMODTNWFGWZSL-UHFFFAOYSA-N 416.886 4.780 0 50 HJAA O=C1OC(c2ccc(F)cc2)=N/C1=C/c1cccc(OC(=O)c2ccccc2F)c1 2990827 WYKHTEPQDBJSLB-DEDYPNTBSA-N 405.356 4.529 0 50 HJAA CC1=C(C(=O)Nc2cccc(C)c2)[C@@H](c2ccccc2OC2CCCC2)NC(=S)N1 5063905 DXGHCIMQBINKEO-JOCHJYFZSA-N 421.566 4.748 0 50 HJAA COc1ccc(-n2ncc([C@@H](C)NCc3ccc(-n4cccn4)cc3C)c2C)cc1 12209314 NGVPFMYPTHUHPL-GOSISDBHSA-N 401.514 4.534 0 50 HJAA Cc1nn(C)cc1CNCc1cn(-c2ccc(F)cc2)nc1-c1ccccc1Cl 15066589 SJIGRQRLYKHSPK-UHFFFAOYSA-N 409.896 4.664 0 50 HJAA Cc1ccn2c(CNCc3ccc(Cl)s3)c(C(=O)N3CCCCCC3)nc2c1 20454225 KISUMXZOOIQXQM-UHFFFAOYSA-N 416.978 4.664 0 50 HJAA CCn1cc(CN2CCC[C@H](c3[nH]ncc3-c3cccc(C(F)(F)F)c3)C2)c(C)n1 20865032 OJEBTTOTSDAVQZ-KRWDZBQOSA-N 417.479 5.000 0 50 HJAA Cc1nc(Nc2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)cc(-n2ccnc2)n1 82230533 LVMPXMCIURADLN-UHFFFAOYSA-N 422.851 4.759 0 50 HJAA COc1ccccc1[C@]1(O)[C@@H](C)[C@H](c2ccccc2)N(C)[C@@H](c2ccccc2)[C@H]1C 239339140 LTBHDKLBZYZJDK-LGTGVMGWSA-N 401.550 5.583 0 50 HJAA Cc1ccc2[nH]c3c(c2c1)C[C@@H](NC(=O)Nc1cc(-c2n[nH]c(C)n2)ccc1C)CC3 493981727 FNPINSBWXOGBPN-KRWDZBQOSA-N 414.513 4.557 0 50 HJAA O=C(O)c1cccc(S(=O)(=O)Nc2ccc(Oc3ccnc4ccccc34)cc2)c1 499301635 RUWZEAMWWLXNMU-UHFFFAOYSA-N 420.446 4.526 0 50 HJAA Cc1ccc(NC(=O)OC(C)(C)C)cc1-c1nc(-c2ccc3c(c2)ncn3C)no1 809414104 SRRYVZDPQCDDNB-UHFFFAOYSA-N 405.458 4.946 0 50 HJAA Fc1cccc(-c2nc(CCc3nc4ccccc4s3)n([C@H]3CCCOC3)n2)c1 1875348625 XCOKYHQMVSRYGH-KRWDZBQOSA-N 408.502 4.831 0 50 HJAA Cc1cccc(N2CCN(C(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)CC2)c1C 831799 CLKHIQFJSIIVNQ-MRXNPFEDSA-N 407.341 4.726 0 50 HJAA C[C@H](C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1)N1C(=O)c2ccccc2C1=O 991743 CFLCDXYXQJGJEO-CQSZACIVSA-N 420.852 4.756 0 50 HJAA Cc1cc(NC(=S)NC(=O)c2ccccc2)ccc1-c1cc2ccccc2oc1=O 1186144 PMJXPTYRLHQZGF-UHFFFAOYSA-N 414.486 4.895 0 50 HJAA COc1c(F)c(F)c(C(=O)Nc2ccc(Br)cc2Cl)c(F)c1F 2887712 ZANWGRIQTNADHA-UHFFFAOYSA-N 412.564 4.920 0 50 HJAA O=C(O)C[C@H](NC(=O)C1c2ccccc2Oc2ccccc21)c1ccc(Cl)cc1 4482387 TUXPNKVOZWRKBX-SFHVURJKSA-N 407.853 4.910 0 50 HJAA O=C(c1ccc(-c2ccccc2)cc1)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)F 5034833 BJVCEKBLGGYLNG-JOCHJYFZSA-N 410.395 4.855 0 50 HJAA Cc1sc2nc(SCc3ccc(F)cc3)n(Cc3ccccn3)c(=O)c2c1C 6399605 KDFGHNZSXJQNOH-UHFFFAOYSA-N 411.527 4.950 0 50 HJAA Fc1ccccc1CSc1nnc2c(n1)O[C@H](c1cccnc1)Nc1ccccc1-2 8452843 QIYJLIZVPCVEFZ-HXUWFJFHSA-N 417.469 4.868 0 50 HJAA Cc1ccc(C(=O)Nc2cccc(-c3nc(CNC(=O)C4(C)CC4)c(C)o3)c2)s1 11970618 UAKJSHYWBKXZEL-UHFFFAOYSA-N 409.511 4.689 0 50 HJAA CN(C[C@@H]1Cc2ccccc2O1)C(=O)c1ccc2oc(CCc3ccccc3)nc2c1 12057035 GZJVYNWGZDWLIG-NRFANRHFSA-N 412.489 4.689 0 50 HJAA CCn1ccnc1CN(CC1CCN(CCc2ccccc2C)CC1)C1CCCC1 12317879 LEPGVLDOZBQBLS-UHFFFAOYSA-N 408.634 4.911 0 50 HJAA COc1ccc(CN2CCCC[C@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)cc1 12387797 HLKLBSYWVLWJNX-DEOSSOPVSA-N 417.509 4.876 0 50 HJAA Cc1nc(N2CCC[C@@H](NCc3cccc(F)c3F)CC2)nc2ccc(F)cc12 14987772 NOOBBUHPTOGWOG-QGZVFWFLSA-N 400.448 4.504 0 50 HJAA C[C@H]1Cc2cccc3c(=O)c(C(=O)Nc4ccc(OCc5ccccc5)cc4)cn1c23 33089101 HMOONSFURUXNKL-KRWDZBQOSA-N 410.473 4.950 0 50 HJAA CCCCN(C)C(=O)c1nc2ccccn2c1CNC[C@]1(c2ccccc2)CC1(C)C 55042687 BKZMYPOKJQMJPG-SANMLTNESA-N 418.585 4.664 0 50 HJAA COc1cccc(-n2c(SC)nnc2C2CCN(Cc3sccc3C)CC2)c1 299762280 SYWPLLFLQUYIAJ-UHFFFAOYSA-N 414.600 4.747 0 50 HJAA Cc1ccccc1S(=O)(=O)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1 328597150 DYBLMKXOPQTEJO-GOSISDBHSA-N 400.500 4.736 0 50 HJAA C[C@@H]1CC(C)(C)c2cccc(NC(=O)N[C@H]3CCN(c4c(F)cccc4F)C3=O)c21 1467334481 KXLWINLFLKIUEK-ACJLOTCBSA-N 413.468 4.677 0 50 HJAA COc1ccc(-c2nc(-c3cc4ccc(O[C@@H](C)C(C)=O)cc4oc3=O)cs2)cc1 1775971774 MOIBUNIOOCURRD-AWEZNQCLSA-N 421.474 4.948 0 50 HJAA Cc1cc(NC(=O)N[C@H](C)c2ccc(F)c(C(F)(F)F)c2)cc(C(=O)N(C)C)c1 1875264348 QMSWSHDGKSCIRG-GFCCVEGCSA-N 411.399 4.737 0 50 HJAA Cc1nc(C(=O)N(C)CCCOc2ccc(F)cc2)c(-c2ccc(F)cc2)s1 1875335151 UMLJBXJAKUIHDP-UHFFFAOYSA-N 402.466 4.938 0 50 HJAA CC[C@@H](CCc1ccc(Br)cc1)NC[C@@H]1CC(=O)Nc2ccccc21 2325742993 LKGLXRPTRHQWHB-WMZOPIPTSA-N 401.348 4.876 0 50 HJAA Cc1c(Br)cccc1C[C@@H](CO)CN[C@H](CC(C)C)c1ccccn1 2325841878 ISADJHXGLWDYAT-DYESRHJHSA-N 405.380 4.681 0 50 HJAA Cc1ccccc1NC(=O)COc1ccccc1C(=O)Nc1ccc2ccccc2n1 1124476 YXZJUALBFHZRRA-UHFFFAOYSA-N 411.461 4.813 0 50 HJAA Cc1ccccc1NC(=O)c1cc(Br)ccc1I 1213874 GHKWPQMHMPFKPI-UHFFFAOYSA-N 416.056 4.614 0 50 HJAA CCOC(=O)c1c(NC(=O)C(C)(C)C)sc(C(=O)Nc2ccccc2F)c1C 2475568 GPPCHKCTDAZWRS-UHFFFAOYSA-N 406.479 4.609 0 50 HJAA COc1ccc(-c2cc(C(=O)NCc3ccc(F)cc3)c3ccccc3n2)cc1OC 2736767 BMEWORGLIPVIBP-UHFFFAOYSA-N 416.452 4.988 0 50 HJAA Nc1nc2sc3c(c2c2nnc(SCc4ccc(Cl)cc4)n12)CCCC3 2867425 QPDPRWXZGBRPQO-UHFFFAOYSA-N 401.948 4.746 0 50 HJAA CC(C)C(=O)N[C@@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl 2905331 LEWOFOVFBJXKIM-HNNXBMFYSA-N 418.777 4.595 0 50 HJAA C[C@H](NC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2)C(=O)Nc1ccc(F)cc1F 5073562 VEILVRXYPMJDAB-CHDCGOENSA-N 404.501 4.795 0 50 HJAA CCOC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1C[C@](C)(CC)OC2 5093301 XQDFRNSGBXBAJU-NRFANRHFSA-N 418.584 4.653 0 50 HJAA Cc1nn(Cc2cccc(Cl)c2)c2nc(-c3cnn(C)c3)cc(C(F)(F)F)c12 20615471 SAHBFUXLVYWIRL-UHFFFAOYSA-N 405.811 4.861 0 50 HJAA Cc1cc(C(=O)N2CCOc3c(O)cc(-c4csc5ccccc45)cc3C2)on1 67673783 ZDYVBLVBQVTACA-UHFFFAOYSA-N 406.463 4.605 0 50 HJAA O=C(O)CN(CCc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21 222449880 LFQGEVARORMAGZ-UHFFFAOYSA-N 401.462 4.565 0 50 HJAA C[C@H](CC(=O)NC[C@H]1CC(=O)N(C)[C@H]1c1ccccc1)c1ccc(C(F)(F)F)cc1 252510602 APFGAKLQYVVNGY-LDJQZATESA-N 418.459 4.535 0 50 HJAA CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc(F)c(F)c1)c1cn(C(C)C)c3cccc(c13)N2 263588917 ZWLGHHQXKUGFQL-NRFANRHFSA-N 421.447 4.701 0 50 HJAA O=C(NCC1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1)C1CCCCC1 952964276 CJSAGSMYCPWJAO-UHFFFAOYSA-N 404.554 4.902 0 50 HJAA C[C@H](n1nc(-c2cccc(N(C)C)n2)nc1CCc1ccc(N(C)C)cc1)C(C)(C)C 1875347661 BGHBBYLNQNFXNZ-SFHVURJKSA-N 420.605 4.864 0 50 HJAA COc1ccc(-c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(C)cc2)cc1 641970 WIWFZAFGANEVLX-UHFFFAOYSA-N 420.534 4.673 0 50 HJAA CC[C@H](Oc1ccccc1)C(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C(C)(C)C)C2 688749 IZKLEGJMHLXSQK-PBHICJAKSA-N 414.571 4.794 0 50 HJAA COC(=O)c1ccccc1NC(=O)COc1ccc(Br)cc1C(C)(C)C 934506 WSQJPUXZKDDZAZ-UHFFFAOYSA-N 420.303 4.551 0 50 HJAA COc1ccc(-c2c3c(nc4sc(C(=O)Nc5cc(C)on5)c(N)c24)CCC3)cc1 968939 BEDLVVKLVDDSHO-UHFFFAOYSA-N 420.494 4.592 0 50 HJAA COCc1cc(C)nc2sc3c(c12)N[C@@H](c1ccco1)N(Cc1ccco1)C3=O 973947 HAIKIWFMSKZJFU-LJQANCHMSA-N 409.467 4.704 0 50 HJAA CCOP(=O)(OCC)[C@H](NC(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl 2900811 VJRANCOXRCWJKJ-ZDUSSCGKSA-N 402.642 4.687 0 50 HJAA O=C(NC(=S)Nc1ccc(Br)cc1)c1ccc(Cl)cc1Cl 5581003 RUOBNTZHBICMEG-UHFFFAOYSA-N 404.116 4.883 0 50 HJAA CCOC(=O)[C@@]1(CCc2ccccc2)CCCN(C(=O)Nc2cccc(C(C)=O)c2)C1 11933894 KQDVNZWBOIQQMY-RUZDIDTESA-N 422.525 4.699 0 50 HJAA CC1(C)Cc2c(cnn2-c2ccccc2)[C@@H](NC(=O)c2ccc(-n3ccnc3)cc2)C1 15066840 ZRJQTCMNUMSSOE-QFIPXVFZSA-N 411.509 4.502 0 50 HJAA c1ccc(CNCc2cc3cc4c(cc3nc2OCC2CCCCC2)OCO4)nc1 20535203 IWJSCVSWRDATHM-UHFFFAOYSA-N 405.498 4.607 0 50 HJAA CSc1nc(-c2ccco2)nc(C)c1C(=O)Nc1ccc(-c2nccc(C)n2)cc1 170627101 RODHSVHQYVDXOY-UHFFFAOYSA-N 417.494 4.785 0 50 HJAA CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3CC=C4CC5(CC[C@@]4(C)[C@@H]3CC[C@]21C)OCCO5 257355618 BSQMPBUBHHDZDS-QULIQSTESA-N 416.558 4.583 0 50 HJAA CCOc1ccccc1-c1noc(-c2cc3n(n2)C[C@H](c2ccc(Cl)cc2)OC3)n1 263619000 WLCCJMUEOWAWFQ-HXUWFJFHSA-N 422.872 4.924 0 50 HJAA CC(C)(C)[C@H](NC(=O)c1cc(-c2ccccc2)on1)c1nc(-c2ccccc2)no1 334161516 BMYKNDKZNDVAIF-LJQANCHMSA-N 402.454 4.909 0 50 HJAA COc1ccccc1-c1cccc(C(=O)NC2CCN(Cc3cccs3)CC2)c1 824828506 NCGWJFJAVXEWAU-UHFFFAOYSA-N 406.551 4.818 0 50 HJAA COC(=O)c1ccc(NC(=O)N2CC[C@H](c3ccccc3C(F)(F)F)C2)cc1F 1875310762 BJSPYNOJHMUHHJ-LBPRGKRZSA-N 410.367 4.653 0 50 HJAA O=C(c1ccc(=NCc2ccc(Cl)cc2)[nH]c1)N1CC=C(c2ccccc2)CC1 2325825065 BUYFMMIXLJHBMR-UHFFFAOYSA-N 403.913 4.699 0 50 HJAA c1ccc(CN2CCOC3(CCC(N[C@@H]4C[C@H]5c6ccccc6CC[C@H]45)CC3)C2)cc1 2325880063 SSOWTMLKYAKXOH-CXDCIMNXSA-N 416.609 4.908 0 50 HJAA CCn1ncc(Br)c1C(=O)Nc1nc(-c2ccc(C)c(C)c2)c(C)s1 654290 PVHGRAMZXSXFQL-UHFFFAOYSA-N 419.348 4.967 0 50 HJAA O=C(N[C@@H](Oc1ccccc1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 808632 RYSWRVYBYBNVSU-AWEZNQCLSA-N 423.521 4.954 0 50 HJAA O=C(CSc1nnnn1-c1ccccc1)N1c2ccccc2Sc2ccccc21 856503 TXHKFXJFGPPZNM-UHFFFAOYSA-N 417.519 4.584 0 50 HJAA COc1cc(/C=C/C(=O)Nc2ccc(N(C)C)cc2)ccc1OCc1ccccc1 953851 QVHNMVYLTBTIMS-MHWRWJLKSA-N 402.494 4.992 0 50 HJAA Cc1cc(N2CCN(c3ccccc3C)CC2)n2ncc(-c3ccc(Cl)cc3)c2n1 2362111 OTSLTQMQFFYEJF-UHFFFAOYSA-N 417.944 4.993 0 50 HJAA CCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 2876332 QHJBLYGAOKWSSX-UHFFFAOYSA-N 418.584 4.662 0 50 HJAA Cc1nc([C@@H](C)NC(=O)c2csc3nc(-c4ccc(Cl)cc4)cn23)cs1 11936384 ZYJPDDAQTBPONM-SNVBAGLBSA-N 402.932 4.972 0 50 HJAA O=C1CC[C@H](CCNCc2ccccc2F)N1Cc1ccc(C(F)(F)F)cc1F 11999508 DOWAOZPOFBHOBI-QGZVFWFLSA-N 412.402 4.655 0 50 HJAA COc1ccc(-c2cc([C@@H]3CCCCCN3C(=O)CSc3ccncc3)on2)cc1 12088734 SMUQGMAAJHNXFT-NRFANRHFSA-N 423.538 4.981 0 50 HJAA COc1cccc(-c2ccc(NC(=O)[C@@H]3CCCN(Cc4ccncc4)C3)cc2)c1 12447861 JJQCOYLDZUBKNG-JOCHJYFZSA-N 401.510 4.608 0 50 HJAA CCn1cc(CNCc2cn(-c3ccc(F)cc3)nc2-c2ccccc2Cl)cn1 12573010 IEOAXWVAQFFBOM-UHFFFAOYSA-N 409.896 4.838 0 50 HJAA C[C@H]1CCCCN1C(=O)c1cc(-c2csc3ccccc23)cc(-n2cnnn2)c1 20271140 PFDCOPLUFAQXSE-HNNXBMFYSA-N 403.511 4.559 0 50 HJAA CCOc1ccc([C@H]2Cn3nc(-c4nc(-c5ccccc5Cl)no4)cc3CO2)cc1 263615596 DDESMRFETFYFED-HXUWFJFHSA-N 422.872 4.924 0 50 HJAA Cc1csc(Sc2ccc(NC(=O)N3CC[C@H](Oc4ccncc4)C3)cc2)n1 469516016 WUACILMUOAVSQS-KRWDZBQOSA-N 412.540 4.683 0 50 HJAA C[C@H](NC(=O)[C@H](NC(=O)c1cccs1)c1ccccc1)c1ccc2ncsc2c1 2325743953 BPMYNJQLEQLJKW-VBKZILBWSA-N 421.547 4.706 0 50 HJAA CSc1nnc2c(n1)O[C@@H](c1ccccc1C)Nc1ccc(Br)cc1-2 683397 PCBYEKDEINCNGF-INIZCTEOSA-N 415.316 4.835 0 50 HJAA CC[C@@H](C)c1ccc(OCC(=O)Nc2cccc(C(=O)Nc3nccs3)c2)cc1 852554 IRQSJHBNLJZSSX-OAHLLOKOSA-N 409.511 4.926 0 50 HJAA COc1cccc(C(=O)c2oc3ccccc3c2NC(=O)COc2ccccc2)c1 1052596 XJQVOYMOGDNUHT-UHFFFAOYSA-N 401.418 4.690 0 50 HJAA COc1ccc(CNCC[C@]2(Cc3ccccc3)C[C@@H](C)N(C)C[C@H]2C)cc1OC 4751977 FYBSRGAMRKRJQM-IPVFLDMMSA-N 410.602 4.773 0 50 HJAA CC1(C)[C@H]2CC=C(CN3CCC4(CC3)C[C@H]4C(=O)NCCCc3ccccc3)[C@@H]1C2 12050902 HLJSHAIJJUYFOB-HJOGWXRNSA-N 406.614 4.830 0 50 HJAA O=C(Nc1ccc(Cl)cc1)Nc1ccc(Nc2ccc(-n3cccn3)nn2)cc1 13009878 IGTZEUYORDDSTG-UHFFFAOYSA-N 405.849 4.703 0 50 HJAA COCc1ccc(CN2CCC[C@@H](CCC(=O)Nc3ccc(OC)c(Cl)c3)C2)o1 15061806 MMSGTTUCPJPQJK-INIZCTEOSA-N 420.937 4.719 0 50 HJAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2)cc1 16310527 KWIIYYSIUVYVRQ-UHFFFAOYSA-N 418.877 4.841 0 50 HJAA Cc1cccc(-n2c(/C=C3/C(=O)N(C)c4ccc(C)cc43)nc3ccccc3c2=O)c1 31829103 NDYKHPJMEPUDNS-RCCKNPSSSA-N 407.473 4.520 0 50 HJAA COCc1nn2c(ncc3c(=O)n(C4CCCC4)ccc32)c1-c1ccc(Cl)cc1 40397788 UFWFKPWQZLEXCZ-UHFFFAOYSA-N 408.889 4.626 0 50 HJAA Cc1ccc(S(=O)(=O)N=[S@@](=O)(c2ccccc2)[C@@H](F)c2ccccc2)cc1 100117563 ZAGQEXRRSCLLFW-FQRUVTKNSA-N 403.500 4.879 0 50 HJAA Cc1ccc(CCNC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(C)o2)o1 1875341724 FDJVISOWWYMGAO-JLHYYAGUSA-N 401.466 4.714 0 50 HJAA COC(=O)C1(Cc2cn(Cc3ccc(Cc4ccccc4)cc3)nn2)CCCCC1 1875343253 GSXFMYPXHJESKY-UHFFFAOYSA-N 403.526 4.583 0 50 HJAA CC(C)CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cccc2c1CNC2=O 2325899264 XZDSTCRYJQAXII-UHFFFAOYSA-N 405.325 4.925 0 50 HJAA CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccco4)ccc3o2)cc1 1144446 RLMLNFGLQBOVGX-UHFFFAOYSA-N 407.451 4.613 0 50 HJAA COc1ccc([C@@H]2OC(=O)N(Cc3ccc(C)cc3)[C@]2(O)c2ccc(OC)cc2)cc1 1422849 UKQWUEJMMMZSJK-ZCYQVOJMSA-N 419.477 4.551 0 50 HJAA CCc1ccc([C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)OC3)cc1 1429641 BPJQOLNEWVKZRT-QGZVFWFLSA-N 401.384 4.599 0 50 HJAA Cc1ccccc1NC(=O)c1ccn(COc2ccc(Cl)cc2Br)n1 2796543 HXPMQCDNGUCRFI-UHFFFAOYSA-N 420.694 4.896 0 50 HJAA Cc1cc(OCC(=O)Nc2ccc(F)cc2)c2c(-c3ccccc3)cc(=O)oc2c1 2825770 PJNYPUVQENMMGS-UHFFFAOYSA-N 403.409 4.925 0 50 HJAA COc1cc(/C=C/C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)ccc1OC(C)C 6389305 RJKFVQZGAAIQJJ-YRNVUSSQSA-N 409.461 4.518 0 50 HJAA CCN(Cc1ccc(NC(C)=O)cc1)C[C@@H]1CCCN(CCc2cccc(F)c2)C1 11843274 FNLXGVMLYWPOKX-QHCPKHFHSA-N 411.565 4.561 0 50 HJAA O=C(NC1CCCC1)c1ccc(OC2CCN(Cc3ccco3)CC2)c(Cl)c1 12580036 UUEQCZGHACNVRM-UHFFFAOYSA-N 402.922 4.649 0 50 HJAA CC[C@@H](NC(=O)c1cc(COc2cccc3cnccc23)on1)c1ccc(F)cc1 12718768 LBMPUDNDAFQVAD-HXUWFJFHSA-N 405.429 4.822 0 50 HJAA CCc1ccc(CN(C)Cc2nnc(SCc3ccccc3Cl)n2C)cc1 55182558 DBJHHIAWMQHMHF-UHFFFAOYSA-N 400.979 4.955 0 50 HJAA O=C(Nc1nnc(-c2cc(F)cc(Br)c2)s1)[C@H]1C[C@H]1c1ccccc1 1857799385 ZIMLLQWHLIKQNH-GJZGRUSLSA-N 418.291 4.849 0 50 HJAA CC(C)c1ccc(OCc2nc(-c3cccc4c3OC(C)(C)C4)n(CCCO)n2)cc1 1875348032 GMBXSUQXJQDYQK-UHFFFAOYSA-N 421.541 4.743 0 50 HJAA Cc1cc(=O)oc2cc(OCc3cn4cc(Br)ccc4n3)c(Cl)cc12 2325707467 LRARDGPIOAGLSL-UHFFFAOYSA-N 419.662 4.744 0 50 HJAA Cc1ccc(C[C@@H](C)NC(=O)c2cc(-c3cccnc3)nc3onc(C4CC4)c23)s1 2325734576 RRDHRKFUIIAKPL-CYBMUJFWSA-N 418.522 4.893 0 50 HJAA CCOc1ccc(NC(=O)C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1 1135688 SXSIJUIVUAUZFO-UHFFFAOYSA-N 408.542 4.874 0 50 HJAA COc1ccc(N[C@@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)cc1 1233935 YTQLYEZNPGYFNU-HNNXBMFYSA-N 408.112 4.887 0 50 HJAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(C(=O)O)cc1)Nc1ccccc1-2 2062118 XEAOPUMIEDBZQA-SFHVURJKSA-N 408.483 4.632 0 50 HJAA Cc1cc(N2CCN(c3ccccc3)CC2)n2ncc(-c3ccc(Cl)cc3)c2n1 2199780 ZLRUCCQFQWRIIG-UHFFFAOYSA-N 403.917 4.685 0 50 HJAA CCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCc4ccco4)c3n2)s1 2808451 MPOFZNXKJXOOHF-UHFFFAOYSA-N 420.416 4.562 0 50 HJAA Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)S(C)(=O)=O)c1 2883302 HJULIPSHFVUEKA-IBGZPJMESA-N 422.550 4.764 0 50 HJAA CCOC(=O)C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(OCC)cc1 4653343 NXNDEDCFVGBNIE-SFHVURJKSA-N 410.297 4.816 0 50 HJAA CCCCc1ccc(S(=O)(=O)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)cc1 5598712 AAUXPVDHWCNLPA-UHFFFAOYSA-N 413.587 4.952 0 50 HJAA COc1ccc(-c2nc3ccccc3n2C2CCN(C(=O)C(C)C)CC2)cc1OC 11789537 KPILGARZSRZLLU-UHFFFAOYSA-N 407.514 4.540 0 50 HJAA Cc1c([C@@H](C)NC2CCN(CCc3ccccc3)CC2)cnn1-c1cccc(F)c1 11817811 OFFVAGDRJPBWDL-LJQANCHMSA-N 406.549 4.678 0 50 HJAA O=C(CC[C@@H]1CCCN(C2C3CC4CC(C3)CC2C4)C1)NCc1ccc(F)c(F)c1 13594186 VUXQLMIOSDAUII-BONVCZHCSA-N 416.556 4.898 0 50 HJAA Cc1cccc(-c2nc(CC(=O)Nc3cccc(CN4CCCCC4=O)c3)cs2)c1 302982424 DFYWZFZPVLAYGK-UHFFFAOYSA-N 419.550 4.812 0 50 HJAA C[C@H](NC(=O)C1(c2cncc(Br)c2)CC1)c1ccc(-c2ccncc2)cc1 409774911 ODXDCDSXNPLIOD-HNNXBMFYSA-N 422.326 4.815 0 50 HJAA Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1C 498475722 GFOCQYZPGDTMEN-MRXNPFEDSA-N 400.906 4.599 0 50 HJAA C[C@@H]1CC[C@H](O)[C@H]([C@@H]2CCCCN2C(=O)N[C@@H]2CCCc3c(F)cc(F)cc32)C1 1251537249 LMPJYKJJGRRZHC-XYJCIVCISA-N 406.517 4.703 0 50 HJAA CN(C)Cc1ccc([C@@H]2CCCN2C(=O)c2ccccc2OC(F)(F)C(F)F)cc1 1506403298 XICWWUHPVRJDDF-SFHVURJKSA-N 424.438 4.962 0 50 HJAA O=C(NCc1ccco1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl 825570 ZSQXHAILDVLHOB-UHFFFAOYSA-N 420.778 4.592 0 50 HJAA CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1ccc(Cl)cc1 1146148 MVMLMAZSGGXZKV-UHFFFAOYSA-N 400.935 4.966 0 50 HJAA O=C(Nc1ccc(OC(=O)N(c2ccccc2)c2ccccc2)cc1)N1CCOCC1 1149950 MBZZDWLOVFZEMQ-UHFFFAOYSA-N 417.465 4.888 0 50 HJAA COc1ccc(C(=O)[C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(F)cc4)=NN23)cc1 4310009 NOLBAQDITSWYOQ-URXFXBBRSA-N 402.425 4.587 0 50 HJAA CC[C@H](NS(=O)(=O)c1ccc(Br)cc1)C12CC3CC(CC(C3)C1)C2 4651014 VCJUDBYDQFRBRE-ZSWVUIPGSA-N 412.393 4.722 0 50 HJAA CCOC(=O)[C@@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 4679141 CIDGDAUYKPNPDW-MRXNPFEDSA-N 410.901 4.628 0 50 HJAA Cc1nccn1-c1ccc(NC(=O)[C@@H]2CCCN(Cc3ccc(Cl)s3)C2)cc1 11820242 NTEVQWHEWJHGLO-MRXNPFEDSA-N 414.962 4.746 0 50 HJAA COc1ccc(NC(=O)Nc2c(C)nn(Cc3ccccc3Cl)c2C)c(OC)c1 13331497 PMNCOWBYLODDQZ-UHFFFAOYSA-N 414.893 4.863 0 50 HJAA CC(C)(C)C1=NN(c2nc(-c3ccco3)cc(C(F)(F)F)n2)[C@@](O)(C(F)(F)F)C1 13643051 RCXJDTCIBICGSR-HNNXBMFYSA-N 422.329 4.619 0 50 HJAA O=C(Nc1ccc(Oc2ccccc2F)cc1)C1CCN(C(=O)c2ccncc2)CC1 14961063 CCZVCCOJLLXWOJ-UHFFFAOYSA-N 419.456 4.504 0 50 HJAA O=C(NC[C@@H]1Cc2cc(-c3cnc4ccccc4c3)cc(F)c2O1)c1ccsc1 19788013 JETIFZUMYAJBLG-IBGZPJMESA-N 404.466 4.836 0 50 HJAA Cc1ccc2cc(CNCc3cccc4ccccc34)c(N3CCC(O)CC3)nc2c1 20327036 PRTMYLFUFZFSOZ-UHFFFAOYSA-N 411.549 4.947 0 50 HJAA COc1ccc(-c2noc([C@H](c3cccc(Br)c3)N3CCCC3)n2)cc1 170615944 ASFHKCWHEFLWKA-SFHVURJKSA-N 414.303 4.693 0 50 HJAA Cc1cc(=O)c(C(=O)O)c2n1-c1ccc(Cl)cc1S[C@H](c1cccs1)C2 299785756 NTHLFROEMJJNKS-KRWDZBQOSA-N 403.912 4.949 0 50 HJAA Cc1c(Br)cccc1C[C@@H](CO)CN[C@@H](CC(C)C)c1ccccn1 2325841880 ISADJHXGLWDYAT-UTKZUKDTSA-N 405.380 4.681 0 50 HJAA Cc1ccc(Cl)cc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 840007 TVJGKJMJSGZTOP-UHFFFAOYSA-N 414.914 4.726 0 50 HJAA CC(C)(C)c1ccc(O)c(NC(=S)NC(=O)c2ccccc2Br)c1 1180895 VCLYOEKPASUMHY-UHFFFAOYSA-N 407.333 4.579 0 50 HJAA Cc1ccc(Cn2nc(C)c(NC(=O)c3cc(-c4ccc(F)cc4)on3)c2C)cc1 4880490 FSEYNKLECWTXIE-UHFFFAOYSA-N 404.445 4.903 0 50 HJAA COc1ccc(Cl)cc1C(=O)[C@@H]1CCCN(Cc2cccn2-c2nccs2)C1 11949075 OIYVWPRAGBZONU-OAHLLOKOSA-N 415.946 4.691 0 50 HJAA c1ccc2cc(-c3cnnc(N4CCC(c5nc6ccccc6[nH]5)CC4)n3)ccc2c1 12433296 CCLZXTRJCJEGIA-UHFFFAOYSA-N 406.493 4.952 0 50 HJAA COc1ccc(CCC(=O)N2CCC[C@@H](C(=O)c3ccc4ccccc4c3)C2)cc1 12593292 LFSZZUOXXRMKQW-HSZRJFAPSA-N 401.506 4.903 0 50 HJAA O=C(c1ccc2nc(Cc3ccccc3F)oc2c1)N(CC1CCC1)C[C@@H]1CCCO1 15065406 RYZHVUZGDZVDAS-FQEVSTJZSA-N 422.500 4.979 0 50 HJAA CC(=O)c1cccc(NC(=O)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1 20311000 FRYZEYPHCZIABH-UHFFFAOYSA-N 406.313 4.546 0 50 HJAA Cc1c(CN2CCC[C@@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)cnn1C 43103091 FAQSXMGQKWXZPP-MRXNPFEDSA-N 403.452 4.517 0 50 HJAA CCCC[C@@H]1CN(c2cccc(-c3ccccc3)c2)C(=O)CN1C(=O)c1cscn1 82156061 HEUZGRSFVASIBJ-OAQYLSRUSA-N 419.550 4.858 0 50 HJAA 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]3C[C@H](O)[C@]12C 257359260 ZHUOOEGSSFNTNP-YATISEBASA-N 406.607 4.566 0 50 HJAA CC(C)[C@H]1CCc2sc(C(=O)NCc3cccc(CN4CCCC4=O)c3)cc2C1 1875310782 CDHGVXBBYWGUEH-IBGZPJMESA-N 410.583 4.561 0 50 HJAA O=C(/C=C/c1cccc(OC2CCCC2)c1)Nc1ccc(OCCn2ccnc2)cc1 2325708346 NKQUJBGFBLJCHG-MDWZMJQESA-N 417.509 4.935 0 50 HJAA O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12)NC[C@H](O)c1cccs1 2325734833 SJBIHKZUDMPICB-FQEVSTJZSA-N 408.498 4.818 0 50 HJAA Cc1c(NC(=O)c2ccccc2)cc(C(C)C)c(O)c1S(=O)(=O)c1ccccc1 719268 WMFPZDNQIGIINA-UHFFFAOYSA-N 409.507 4.909 0 50 HJAA CSc1nnc2c(n1)O[C@@H](c1ccc(Br)cc1)Nc1ccccc1-2 725422 MMSXDCFXRYWFNY-HNNXBMFYSA-N 401.289 4.526 0 50 HJAA CC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)cc1 1091362 AOCKXCRCXDYRCU-QULSYZCUSA-N 421.496 4.634 0 50 HJAA Cc1cc(C)c(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c(C)c1 1134488 IQRUAHTWEANEFY-UHFFFAOYSA-N 408.523 4.689 0 50 HJAA CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@@H](CNC(=O)CCc2ccco2)C3)c1 12100116 BYCBQYOIAWKVMY-HXUWFJFHSA-N 421.468 4.649 0 50 HJAA Cc1cc(-c2cc3c(n(C)c2=O)CCN(Cc2cc4ccccc4[nH]2)C3)ccc1F 14740408 YBKCDRQHSHMKIE-UHFFFAOYSA-N 401.485 4.539 0 50 HJAA O=C([C@H](Sc1ccccc1)c1ccccc1)N1CCN(Cc2ccccc2)CC1 19791403 JLDSCBGMMWJKRU-XMMPIXPASA-N 402.563 4.864 0 50 HJAA Cc1cc(C(=O)N2CCOc3c(O)cc(-c4csc5ccccc45)cc3C2)no1 67673416 BXYDPWNJVJUUFX-UHFFFAOYSA-N 406.463 4.605 0 50 HJAA CCN1c2cc(C(=O)Nc3ccc(Cl)c(F)c3)ccc2C(=O)N2CCCCC[C@@H]21 169766445 RYWLSZZDVRRNSQ-HXUWFJFHSA-N 415.896 4.914 0 50 HJAA Cc1ccccc1COc1cccc(NCc2cc(=O)n3cc(Cl)ccc3n2)c1 170625961 NGLCFEVLTBONSW-UHFFFAOYSA-N 405.885 4.847 0 50 HJAA CC(C)Oc1ccc(CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@H]32)cc1 409414228 IOQPCQANVGGJLB-QNWDWTFCSA-N 422.613 4.828 0 50 HJAA biogenic O=C(CCCc1ccc2nc(O)[nH]c2c1)N1C[C@H](c2ccccc2)[C@H]2CCCC[C@@H]21 485611351 DKYVMGPESHVQNP-VIZSFHNOSA-N 403.526 4.776 0 50 HJAA Cc1nc2c(c(C(F)(F)F)n1)C[C@H](C(=O)OCC[C@@H]1CC[C@@H]3C[C@H]1C3(C)C)CC2 1875343450 JMDUATGZWINBIY-KLZNWCGWSA-N 410.480 4.914 0 50 HJAA CC(C)Cc1cc(-c2nc(CCC(C)(C)C)nn2-c2ccc3nccnc3c2)n[nH]1 1875348357 OLFKMKGXZBWYJO-UHFFFAOYSA-N 403.534 4.778 0 50 HJAA CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1sccc1C 684756 WKLYGTUYKOYTIJ-LJQANCHMSA-N 412.540 4.855 0 50 HJAA Cc1ccc(C(C)C)c(OCc2nc3c4cnn(Cc5ccccc5)c4ncn3n2)c1 1124480 PRFUUZUQNMGSGA-UHFFFAOYSA-N 412.497 4.533 0 50 HJAA COc1ccc(Cl)cc1S(=O)(=O)N(Cc1ccccc1)Cc1ccccc1 1174245 CIOVWCAAEVOHAS-UHFFFAOYSA-N 401.915 4.740 0 50 HJAA CCc1cc(C(=O)NC[C@@H]2CCC[C@@H](CNC(=O)c3csc(CC)c3)C2)cs1 1457174 ONULHSRVKMKOGU-HZPDHXFCSA-N 418.628 4.901 0 50 HJAA Cc1ccccc1CSc1nc2ccccc2c(=O)n1CCn1cc(Cl)cn1 2733959 DRDSJCROWZFUKE-UHFFFAOYSA-N 410.930 4.547 0 50 HJAA Cc1c(C(=O)c2ccccc2)sc2nc(-c3ccccc3)nc(N3CCOCC3)c12 6188475 XZILVAUWZGILHL-UHFFFAOYSA-N 415.518 4.734 0 50 HJAA Cc1ccccc1CN1CCC(CN(C[C@@H]2CCCO2)C(=O)c2ccsc2)CC1 12052251 JMKJCNBOICSABV-QHCPKHFHSA-N 412.599 4.590 0 50 HJAA Cc1cc(-n2cccn2)ccc1CN[C@@H](C)c1cnn(-c2ccc(F)cc2F)c1C 12748052 ZIEVHZGETWEXBQ-INIZCTEOSA-N 407.468 4.804 0 50 HJAA CCOc1ccccc1CN1CCOc2c(cc(-c3nc(C)cnc3C)cc2OC)C1 15008431 DHYBJQYSKFHVQM-UHFFFAOYSA-N 419.525 4.562 0 50 HJAA Cc1ccc([C@H]2Cn3nnc(-c4nc(-c5ccccc5Cl)no4)c3CO2)c(C)c1 169758516 CCLWVSFZYMUTDE-GOSISDBHSA-N 407.861 4.537 0 50 HJAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4Cc5c(c(C)nn5C(C)=O)[C@@]4(C)CC[C@@H]32)C1 229853089 LFSRWPRCKLPVBQ-HVCBDKPISA-N 410.558 4.760 0 50 HJAA biogenic O=C(N[C@H]1CCCN(c2ccc(Cl)cc2Cl)C1)c1cc2ccccc2c(O)n1 475068627 PQOIVONOGOPHLX-HNNXBMFYSA-N 416.308 4.646 0 50 HJAA COc1cccc(-n2cc(CN(C)Cc3cc(CN4CCCCC4)cs3)cn2)c1 670438217 XDHBAILWMAAZSC-UHFFFAOYSA-N 410.587 4.560 0 50 HJAA Cc1ccc2[nH]c(-c3nc([C@@H](C)n4cc(Br)cn4)no3)c(Cl)c2c1 1775986979 FLJQHQLNAFZLHU-SECBINFHSA-N 406.671 4.748 0 50 HJAA C[C@]1(C(=O)Nc2cccc(Oc3cccc(C(F)(F)F)c3)c2)CCCCNC1=O 1875347520 OQVFPBAGPLNSAZ-FQEVSTJZSA-N 406.404 4.743 0 50 HJAA COc1ccccc1-c1ccc([C@@H](C)N(C)C(=O)Cc2ccc3oc(O)nc3c2)cc1 2325861996 FRKAUDVREUSCFO-MRXNPFEDSA-N 416.477 4.971 0 50 HJAA CC1=C(C(=O)Nc2ccc(C)cc2)[C@@H](c2ccc3c4c(cccc24)CC3)NC(=S)N1 727082 LVSMXEHJYTYORG-HSZRJFAPSA-N 413.546 4.678 0 50 HJAA COc1cc(C(=O)Oc2ccc(C(C)(C)C)cc2Br)cc(OC)c1OC 1112098 PIRYAOHTGGGBRK-UHFFFAOYSA-N 423.303 4.992 0 50 HJAA biogenic,in-vitro O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccccc21)c1ccc2ccccc2c1 1151819 YXGUDVONMCEPAU-NDEPHWFRSA-N 421.496 4.890 0 50 HJAA Cc1ccc(S(=O)(=O)c2nc(N3CCc4ccccc4C3)sc2Cl)cc1 2690423 SMUDPLMWQILIOO-UHFFFAOYSA-N 404.944 4.500 0 50 HJAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccco4)cc3n2)s1 2804744 VEYPIRQNMYGPOS-UHFFFAOYSA-N 420.416 4.562 0 50 HJAA Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)cc1 2979246 FKKXCDPOLFWXQG-UHFFFAOYSA-N 403.463 4.636 0 50 HJAA COc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)COc3ccccc3)nc12 4273306 SCDRRWHOBFYMPF-UHFFFAOYSA-N 419.506 4.621 0 50 HJAA Fc1cccc(F)c1-c1cn[nH]c1[C@@H]1CCCN(Cc2ccc3nsnc3c2)C1 14983722 DZCCGOYBAMDHRM-CQSZACIVSA-N 411.481 4.739 0 50 HJAA COc1ccc(OC)c(-c2cc(C(F)(F)F)c3c(n2)sc2c(=O)cc(O)[nH]c23)c1 17723520 YRQAAFSLEDBOMM-UHFFFAOYSA-N 422.384 4.546 0 50 HJAA C[C@H](NC(=O)c1ccc(N2CCC(NCc3ccsc3)CC2)cc1)c1ccccc1 19952512 AWVDTNUTWFJUJD-IBGZPJMESA-N 419.594 4.998 0 50 HJAA CC(C)n1ccnc1CN1CCCC12CCN(c1ccc(C(F)(F)F)cn1)CC2 72476030 YAQNREUPCWEHQR-UHFFFAOYSA-N 407.484 4.513 0 50 HJAA CCOc1cccc2c1O[C@@H](c1ccc(C(=O)OC)cc1)N1N=C(c3ccco3)C[C@@H]21 169685688 NSHDOYBCZMSNMP-CVDCTZTESA-N 418.449 4.707 0 50 HJAA CCOc1ccc([C@]23Oc4ccccc4[C@H](c4ccccc4)[C@H]2C3(Cl)Cl)cc1 239287428 CTUJYKBLFJUAQV-ZRBLBEILSA-N 411.328 6.309 0 50 HJAA CC(=O)N1CC2=C(C1=O)[C@H](c1ccc(F)c(F)c1)c1cn(C(C)C)c3cccc(c13)N2 263588918 ZWLGHHQXKUGFQL-OAQYLSRUSA-N 421.447 4.701 0 50 HJAA Cc1nc(-c2ccccc2)sc1[C@H](C)NC(=O)N1C[C@@H](O)C[C@@H]1C1CCCCC1 1875263362 WFVJNFQTMLWPAJ-FFZOFVMBSA-N 413.587 4.905 0 50 HJAA O=C(NCc1cccs1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1cccs1)N2 865721 SMUFMZHVCHKPHV-BXUZGUMPSA-N 412.462 4.596 0 50 HJAA CC(=O)CSc1nnc(-c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)n1C 980455 HLZMLUYKDDBQFV-UHFFFAOYSA-N 422.554 4.713 0 50 HJAA COc1c(F)c(F)c(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)c(F)c1F 1071049 MACRNOONUPWIKT-UHFFFAOYSA-N 418.346 4.756 0 50 HJAA O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=S)N1Cc1ccccc1 2091373 KQHVBWOSAYSHTI-LADGPHEKSA-N 423.541 4.811 0 50 HJAA biogenic COc1ccccc1NC(=O)c1ccccc1-c1nc(-c2ccccc2OC)no1 2873873 NGYROCTZTVOJIH-UHFFFAOYSA-N 401.422 4.673 0 50 HJAA CCCNC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1Cl 3966300 VPBYZLCHOKSGRX-UHFFFAOYSA-N 416.865 4.624 0 50 HJAA investigational CC(C)Cn1c(SCC(=O)Nc2ccc(Cl)cc2F)nnc1-c1cccnc1 9304430 RRKZNQXBSWCNGC-UHFFFAOYSA-N 419.913 4.519 0 50 HJAA Cc1ccc(OCc2cc(C(=O)N3CCC(C(=O)c4ccccc4)CC3)no2)cc1C 12051753 YWVZPZLBACBYPO-UHFFFAOYSA-N 418.493 4.606 0 50 HJAA COc1ccc(-n2ccc(-c3sc(NCc4ccc5c(c4)OCO5)nc3C)n2)cc1 12511350 DZOYZOKQNWTTAF-UHFFFAOYSA-N 420.494 4.654 0 50 HJAA Fc1cccc(F)c1-c1cn[nH]c1[C@H]1CCCN(Cc2ccc3nsnc3c2)C1 14983724 DZCCGOYBAMDHRM-AWEZNQCLSA-N 411.481 4.739 0 50 HJAA O=C1[C@H]2[C@@H](C(=O)N1c1ccc(Br)cc1)C2(c1ccccc1)c1ccccc1 15800129 AQSINEGQWJAWBY-BGYRXZFFSA-N 418.290 4.555 0 50 HJAA CSc1ncc(CN2CCC[C@H](C(=O)c3ccc4c5c(cccc35)CC4)C2)cn1 55270030 FIBBVOAULJLUCJ-IBGZPJMESA-N 403.551 4.545 0 50 HJAA Cc1ccc(NC(=O)Nc2ccc(Nc3cc(-n4ccnc4)nc(C)n3)cc2)c(C)c1 72119413 JUFJEUFJNBOLEX-UHFFFAOYSA-N 413.485 4.975 0 50 HJAA O=C(NC[C@@H](C(=O)O)c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 221538071 MRKNBVBFPVLABO-OAQYLSRUSA-N 405.425 4.533 0 50 HJAA O=C(N[C@@H]1C[C@@H](C(F)(F)F)C[C@@H](C(F)(F)F)C1)c1cccnc1N1CCCCC1 247759745 ZZWSLTHWFNOXBV-WDNDVIMCSA-N 423.401 4.711 0 50 HJAA CC(C)[C@@H](NC(=O)c1cn(C)c(=O)c2ccccc12)c1nc2ccccc2n1C(C)C 334162211 PUQRDFNMEJLLRU-JOCHJYFZSA-N 416.525 4.596 0 50 HJAA CC[C@@H](C)COC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)[C@@H](O)C(=O)OC 334163120 LZIZKTVPTAHZCV-KUHUBIRLSA-N 411.325 4.834 0 50 HJAA Cc1c([C@H](C)N[C@@H](c2ccccc2)c2nc3ccccc3n2C)nnn1-c1ccccc1 482037692 WYHVGPOCGMUPNE-BVZFJXPGSA-N 422.536 4.903 0 50 HJAA O=C([C@@H]1CCCN(c2ncccc2C(F)(F)F)C1)N1CCC[C@H]1c1cccs1 497615152 HUYHNHCJLKSLLV-ZBFHGGJFSA-N 409.477 4.742 0 50 HJAA CC[C@H](C(=O)NCc1cc2cc(OC)ccc2[nH]1)n1cc(C(C)=O)c2ccccc21 670449724 MRJCNNKBDFTEOH-JOCHJYFZSA-N 403.482 4.601 0 50 HJAA CC(C)(C)c1ccc(C2CCC(NC(=O)c3ccc4ncc(=O)[nH]c4c3)CC2)cc1 1875334198 CYBPSPDNXWWIKE-UHFFFAOYSA-N 403.526 4.677 0 50 HJAA O=C(/C=C/c1ccc(Oc2cccnc2)c(F)c1)Nc1ccc(CCCCO)cc1 2325741458 OQVFUXXQUHMZLW-UKTHLTGXSA-N 406.457 4.980 0 50 HJAA CC(C)c1ccc(NC(=O)CSc2nnnn2-c2cccc3ccccc23)cc1 712724 BDGSMLMBEKZBQC-UHFFFAOYSA-N 403.511 4.670 0 50 HJAA Cc1ccc2[nH]c(SCC(=O)Nc3c(-c4ccccc4)nc4ccccn34)nc2c1 720780 BSBUJOPPTFDMPD-UHFFFAOYSA-N 413.506 4.917 0 50 HJAA CC[C@H]1CCc2c(sc(NC(=O)c3c(-c4ccccc4)noc3C)c2C(N)=O)C1 995182 FDFMQTDQVOUSNP-ZDUSSCGKSA-N 409.511 4.578 0 50 HJAA Cc1cc(C)c2nc(C(F)(F)F)nc(N3CCN(c4ccccc4F)CC3)c2c1 1112890 IZNKMWSFEOADIE-UHFFFAOYSA-N 404.411 4.731 0 50 HJAA CCOc1cccc([C@H]2Nc3ccccc3-c3nnc(SCC)nc3O2)c1OC 1171650 JZSWARGJZZZDQG-IBGZPJMESA-N 410.499 4.561 0 50 HJAA CCCC[C@@H](C(=O)Nc1ccc(Cl)c(Cl)c1)N1C(=O)c2ccccc2C1=O 2817824 LMMRHSYCDIEXEV-KRWDZBQOSA-N 405.281 4.787 0 50 HJAA COc1cc2c(cc1NC(=O)c1ccc(OC)c(OC)c1OC)oc1ccccc12 4539378 FZPVUYDVENDCFM-UHFFFAOYSA-N 407.422 4.873 0 50 HJAA biogenic CCOc1ccc(CN2CCC[C@H](C(=O)c3ccc(Cl)cc3C)C2)cc1CO 12432395 HYMWUKLCZHYRMM-SFHVURJKSA-N 401.934 4.634 0 50 HJAA CCOc1ccc(NC(=O)C2CCC(C(=O)Nc3ccc(OCC)cc3)CC2)cc1 55422091 RYICAVUCSCXIKZ-UHFFFAOYSA-N 410.514 4.868 0 50 HJAA Cc1ccc(NC(=O)N2CCN(c3cc(C)nc(NC4CCCCC4)n3)CC2)c(C)c1 67601949 LJJIUYXUDSLLHT-UHFFFAOYSA-N 422.577 4.501 0 50 HJAA CC1CCN(CCC[C@H](NCc2ccccc2OCCO)c2ccc(F)cc2)CC1 225509847 JVKIUVVTANTPDA-DEOSSOPVSA-N 414.565 4.540 0 50 HJAA COc1cc(OC)c(NCN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)cc1Cl 334163611 YUVJERUIZLOQNL-IDUWFGFVSA-N 422.865 4.602 0 50 HJAA CC(C)(C)[C@@H](Cn1ccnc1)NC(=O)Nc1cccc(OCc2cccc(F)c2)c1 916722182 GNJFMUAAZCRTQS-OAQYLSRUSA-N 410.493 4.838 0 50 HJAA O=C(NCc1ccc(C(F)(F)F)cc1)c1cccnc1OCc1ccccc1F 1349215921 NDXAEJDBCWSXGS-UHFFFAOYSA-N 404.363 4.749 0 50 HJAA O=C(N[C@@H]1CCc2nc(-c3ccccc3)cn2C1)c1cc2c(ccc3ccccc32)[nH]1 1875258370 TZBMJRHNUWBYGB-LJQANCHMSA-N 406.489 4.929 0 50 HJAA O=C(Nc1ccc(-n2cccn2)cc1)N1CC[C@H](c2ccc(C(F)(F)F)cc2)C1 1875261160 QFGWNGIGODHSJP-INIZCTEOSA-N 400.404 4.913 0 50 HJAA O=C(C[C@H]1CSc2ccccc2NC1=O)Nc1n[nH]c(C2CC2)c1-c1ccccc1 2325840163 RMVJLCTWEIPLQA-INIZCTEOSA-N 418.522 4.643 0 50 HJAA O=C(c1ccc(-c2ccc3[nH]c(O)c(-c4cccs4)c(=O)c3c2)cc1)N1CCCC1 2356136408 SWCHZICMVSQTAX-UHFFFAOYSA-N 416.502 4.865 0 50 HJAA CCc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 982665 LGRAYUCASCGHEQ-UHFFFAOYSA-N 408.523 4.635 0 50 HJAA CCOC(=O)c1c(NC(=S)N[C@H](C)[C@H]2CCCO2)sc(C)c1-c1ccccc1 1120124 LBXLURHKWBPKOB-CZUORRHYSA-N 418.584 4.754 0 50 HJAA CC(=O)Nc1ccc(N2C(=O)c3ccc(Oc4ccc(Cl)cc4)cc3C2=O)cc1 1121628 XVQWJAQVUQAMRP-UHFFFAOYSA-N 406.825 4.891 0 50 HJAA COC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc2c1CCCCC2 1200034 XAVLEHHUIJDGJN-UHFFFAOYSA-N 408.317 4.818 0 50 HJAA CCCCOC(=O)c1ccc(N[C@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl)cc1 2666993 BIFGBOBMJMYLNO-QGZVFWFLSA-N 423.768 4.914 0 50 HJAA COc1ccc(CN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccccc2)cc1 2859426 UYNVFIOAVQASQV-JOCHJYFZSA-N 415.420 4.686 0 50 HJAA O=C(Nc1cccc(Cl)c1)OCCOc1ccc(I)cc1 2893382 CCMZEIKKEIEXEA-UHFFFAOYSA-N 417.630 4.572 0 50 HJAA O=C(Nc1c(C(=O)Nc2ccc(Cl)cc2)cnn1-c1ccccc1)c1ccco1 2904692 AECVDULLCRUOEV-UHFFFAOYSA-N 406.829 4.623 0 50 HJAA CCCC1=C(C(=O)OCC)[C@H](c2ccc(OC)c(OC)c2)n2c(nc3ccccc32)N1 4735587 GNEVKUIUBFENDD-QFIPXVFZSA-N 421.497 4.686 0 50 HJAA COc1ccc(Cl)cc1NC(=O)Nc1ccccc1I 4795960 MVGSPRNIMPAXQZ-UHFFFAOYSA-N 402.619 4.597 0 50 HJAA CCOc1ccccc1NC(=O)c1ccc(CS(=O)(=O)c2ccc(C)cc2)cc1 6690941 JJJROVSKKVJDRN-UHFFFAOYSA-N 409.507 4.620 0 50 HJAA O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC[C@@H](Nc2ccc3c(c2)OCCO3)C1 11753429 AONUFVILQFSRGJ-QGZVFWFLSA-N 421.419 4.585 0 50 HJAA Cc1ccccc1CN1CCC(CN(C[C@@H]2CCCO2)C(=O)c2ccccc2C)CC1 14976611 GNGYPHJCPOUSQA-VWLOTQADSA-N 420.597 4.837 0 50 HJAA CC(C)(C)C(=O)Nc1ccnn1C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 15065520 ZRMJGBHWKGGNNT-UHFFFAOYSA-N 408.468 4.724 0 50 HJAA C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1 100071817 PKCDDUHJAFVJJB-VLZXCDOPSA-N 421.504 4.822 0 50 HJAA investigational COC(=O)c1sc(N2C[C@H](c3cccc(C(F)(F)F)c3)OC[C@H]2C)nc1Cl 241946729 UNLJLFFNASQVSU-BXKDBHETSA-N 420.840 4.568 0 50 HJAA C[C@H]1CCN(C(=O)c2ccc3noc(-c4ccc(F)cc4)c3c2)C[C@@H]1n1ccnc1 438197330 IAFIICFXYINZLG-BTYIYWSLSA-N 404.445 4.554 0 50 HJAA O=C(c1cn(CCCCCF)c2ccccc12)N1CCN(Cc2ccccc2)CC1 575598571 WHHDMGMJHFYVEK-UHFFFAOYSA-N 407.533 4.739 0 50 HJAA in-vitro O=C1Nc2ccccc2[C@@H]1C1CCN(C(=O)[C@H]2C[C@H]2c2ccc3ccccc3c2)CC1 1318403195 JGGXADGJAOJUMS-LSQMVHIFSA-N 410.517 4.918 0 50 HJAA C[C@H](CC(=O)N[C@@H](C(=O)N1CCCC1)c1ccccc1)c1ccc(C(F)(F)F)cc1 1875255570 FTYYLRYXZWFMPZ-IIBYNOLFSA-N 418.459 4.679 0 50 HJAA O=C(c1n[nH]c2ccc(C(F)(F)F)cc12)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822551 BEQRCAAOPILTJD-UHFFFAOYSA-N 423.822 4.919 0 50 HJAA COc1ccc(NC(=O)C[C@@H](c2ccc3c(c2)OCO3)c2ccccc2OC)cc1 779485 FNIIFVYLYHTGAY-FQEVSTJZSA-N 405.450 4.593 0 50 HJAA COc1ccc(-c2nc3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3o2)cc1 1176680 HRUNAMRZXRKJCH-UHFFFAOYSA-N 402.406 4.527 0 50 HJAA O=C(COc1ccc(Cl)cc1Cl)Nc1cccc(I)c1 1179257 SWZHTRGTNKTLLB-UHFFFAOYSA-N 422.049 4.616 0 50 HJAA CC(C)OC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc2c1CCCC2 1188355 SOPMKUXYVUKWEX-UHFFFAOYSA-N 411.479 4.551 0 50 HJAA CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)cc1 2879611 PCYJFIZTECQFTP-UHFFFAOYSA-N 421.478 4.562 0 50 HJAA Cc1cc(C)n(-c2ccc(NC(=O)[C@@H]3CCCCN3CCCC(F)(F)F)cc2)n1 12711300 KHJLIHYNCHCDSY-IBGZPJMESA-N 408.468 4.625 0 50 HJAA CC(C)CCn1c(CN[C@@H]2CCCc3c2cnn3-c2ccccn2)nc2ccccc21 19111711 LINTUKBJLKTGOJ-HXUWFJFHSA-N 414.557 4.830 0 50 HJAA Cc1ccc(Cl)cc1NC(=O)c1cc(C(=O)Nc2cc(Cl)ccc2C)n(C)n1 20616472 BIAMAXYTCAVKBI-UHFFFAOYSA-N 417.296 4.848 0 50 HJAA O=C(c1ccc(NCc2cccc(OCC3CCCCC3)c2)cc1)N1CCC(O)CC1 170616125 CFXJRDYGPIXKSH-UHFFFAOYSA-N 422.569 4.855 0 50 HJAA O=C(Nc1ccc2nc([C@@H]3CCCO3)[nH]c2c1)[C@H]1C[C@H]1c1cc(F)c(F)c(F)c1 463575518 DYBBXGOCTHYWFY-LXIYXOSZSA-N 401.388 4.574 0 50 HJAA O=C(CCc1nc(-c2ccc(F)cc2)no1)OCc1ccc(Oc2cccnc2)cc1 2325719755 RQDJGJUQAFKPTQ-UHFFFAOYSA-N 419.412 4.739 0 50 HJAA O=C1NCc2c1cccc2C(=O)Nc1ccc2oc(SCc3ccccc3)nc2c1 2325898881 BHXQWUIRRSNQDY-UHFFFAOYSA-N 415.474 4.616 0 50 HJAA O=C1N(Cc2ccccc2)CCC[C@]12CCCN2Cc1cc(C2CCCCC2)no1 2356147385 UEHBRDATAPLZPT-VWLOTQADSA-N 407.558 4.880 0 50 HJAA COc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc(OC)c1OC 672658 OHXCBORNDQQAJL-QHCPKHFHSA-N 404.466 4.792 0 50 HJAA biogenic,in-vitro Cc1c(NC(=S)NC(=O)c2ccc(Cl)cc2)cccc1-c1nc2ncccc2o1 1190769 LDHZZBHIEFSBPJ-UHFFFAOYSA-N 422.897 4.978 0 50 HJAA CCc1cc(Br)cc(C)c1NC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1 2853235 SCKJQRVCNPGWDT-MRXNPFEDSA-N 415.331 4.620 0 50 HJAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccccc2OC)cc1OC 5676481 OHHDYIVOTBYREG-NBGIEHNGSA-N 416.477 4.955 0 50 HJAA Cc1ccc(/C=c2/sc3nc(-c4sc5ccccc5c4Cl)nn3c2=O)cc1 5793976 CFPSSPZEIGBRIT-XNTDXEJSSA-N 409.923 4.542 0 50 HJAA O=C(N[C@@H]1CCCc2c1cnn2-c1ccccc1F)c1c[nH]nc1C1CCCCC1 11819221 KCUXWQXWCOFSBD-LJQANCHMSA-N 407.493 4.590 0 50 HJAA COc1ccc(CN2CCC(CCC(=O)NCc3cccc(Cl)c3)CC2)c(F)c1 12076237 NDLOLLVXTCCZPQ-UHFFFAOYSA-N 418.940 4.796 0 50 HJAA COc1cc(CN2CCC(n3c(C4CCC4)nc4cccnc43)CC2)cc(OC)c1 12219283 PCULWPDIVXUCLS-UHFFFAOYSA-N 406.530 4.553 0 50 HJAA COC[C@H](C)n1cnc(-c2ccccc2)c1-c1cnc(-c2ccccc2OC)nc1 65419312 USNFKOZCZAEPQM-KRWDZBQOSA-N 400.482 4.890 0 50 HJAA Cc1cc(Br)oc1C(=O)Nc1c(N2CCCC2)cccc1N1CCCC1 170624762 VOPZPAXBFBEWJK-UHFFFAOYSA-N 418.335 4.803 0 50 HJAA COC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]12C 257347577 LOJPGRHPJBGMMF-VVSVKCPTSA-N 404.591 4.775 0 50 HJAA CCOc1ccc([C@@H]2Cn3nc(-c4nc(-c5cccc(Cl)c5)no4)cc3CO2)cc1 263618214 RTTYBZLCTKOYAQ-FQEVSTJZSA-N 422.872 4.924 0 50 HJAA O[C@H](c1ccncc1)c1ccc2c(c1)CN(Cc1ccccc1-c1ccco1)CCO2 299770295 PJVKEHRQBGWTLB-AREMUKBSSA-N 412.489 4.818 0 50 HJAA O=C(/C=C/c1ccc(-c2ccc(F)cc2)s1)N1CC[C@H](OCc2ccncc2)C1 734461898 OCCTYKGCVYPZND-IEJURRBGSA-N 408.498 4.780 0 50 HJAA Cc1cc([C@@H]2C(=O)[C@H](C(=O)c3ccc(Cl)cc3)C(=O)C[C@H]2c2ccccc2)on1 825297071 QZKPTXQXSAKNGW-WMQCIHAUSA-N 407.853 4.545 0 50 HJAA CC(C)=CC[C@H](NC(=O)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1F)C(=O)O 1875344460 LHWQJBHQRDXGEG-KRWDZBQOSA-N 411.433 4.873 0 50 HJAA COc1cccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2cccs2)c1 635807 MCAJAZHGTAIUBK-FCHUYYIVSA-N 414.490 4.561 0 50 HJAA CC[C@H](C)c1ccccc1OCC(=O)Nc1sc2c(c1C(=O)OC)CCCC2 676812 BZQIZPAEVPRKIP-AWEZNQCLSA-N 401.528 4.945 0 50 HJAA Cc1cccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)c1 1178258 PDSDFXQGLKUYOZ-UHFFFAOYSA-N 420.962 4.611 0 50 HJAA O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21)c1ccc2c(c1)CCCC2 1181046 NJQXRPMOVBOQAD-HHHXNRCGSA-N 411.501 4.573 0 50 HJAA Cc1cc(NC(=O)NC(=O)c2c(Cl)cccc2Cl)n(-c2cccc(F)c2)n1 1427028 IMVBPWYKXWRABB-UHFFFAOYSA-N 407.232 4.589 0 50 HJAA COCCCNC(=O)c1cc(-c2ccccc2)nc2c(C)cc(Br)cc12 2079551 DOKQJMBWVRWVEG-UHFFFAOYSA-N 413.315 4.739 0 50 HJAA COc1ccc([C@H]2C3=C(N=C4NC=NN42)c2ccccc2O[C@@H]3c2cccs2)cc1 2246398 XSLOKBZZFFRAOL-FCHUYYIVSA-N 414.490 4.561 0 50 HJAA Cc1cc(NC(=O)COc2ccc(Cl)cc2)c(C)cc1I 2853315 UVDBRJUNWWOIMS-UHFFFAOYSA-N 415.658 4.579 0 50 HJAA O=C(Nc1ccc(Oc2ccccc2F)cc1)[C@H]1CCCCN1C(=O)c1ccncc1 11662839 KNGFBDAZEODKJG-OAQYLSRUSA-N 419.456 4.646 0 50 HJAA Cc1nc2sccn2c1CN1CCC[C@@H](C(=O)Nc2ccc(-c3ccco3)cc2)C1 11820041 BQKRRMKZNSWFFI-GOSISDBHSA-N 420.538 4.815 0 50 HJAA C/C(=C\c1ccco1)CN1CCC(Oc2ccccc2C(=O)N2CCCCC2)CC1 12073670 HCSPGFPMSSBYKM-CZIZESTLSA-N 408.542 4.852 0 50 HJAA CCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1c[nH]c2ccccc12 13125727 XIKAAKSNEMQNJO-UHFFFAOYSA-N 417.538 4.518 0 50 HJAA Cn1c(SCc2csc(-c3ccc4c(c3)OCO4)n2)nnc1C1CCCC1 17082023 GCFSQWJPUMIKNG-UHFFFAOYSA-N 400.529 4.617 0 50 HJAA CC[C@@H](C(=O)Nc1ccccc1C(F)(F)F)n1nc(-c2ccccc2)ccc1=O 20095353 LWTKTFNKZNLHCA-SFHVURJKSA-N 401.388 4.519 0 50 HJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@H](c3ccc(O)cc3)C2=C1O 409414074 NEZVPTHYALPYIS-NRFANRHFSA-N 401.466 4.778 0 50 HJAA CN(C(=O)Nc1cccc([S@](C)=O)c1)[C@H](c1ccncc1)c1ccc(Cl)cc1 483609348 YASMTNLCWCRLAJ-MMTVBGGISA-N 413.930 4.726 0 50 HJAA C[C@H](NC(=O)Nc1c(Oc2ccc(Cl)cc2)ccc2ncccc12)c1nc[nH]n1 493964220 BTMNDWRPIDHQKN-LBPRGKRZSA-N 408.849 4.681 0 50 HJAA C[C@@H](c1cccc2ccccc12)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 728173391 QPGHZLOVSVDTIU-KRWDZBQOSA-N 402.494 4.980 0 50 HJAA C[C@H](c1nc2ccccc2s1)N1CCN(C[C@H](O)c2ccc(F)cc2Cl)CC1 774592231 OZOYBNRKYCTCNA-KUHUBIRLSA-N 419.953 4.501 0 50 HJAA O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)NCCc1ccccc1 641151 ZPBFZNAEOLYOLQ-UHFFFAOYSA-N 407.080 4.971 0 50 HJAA CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccccc1F 1109949 UTHRWORAOAWJCP-UHFFFAOYSA-N 416.547 4.601 0 50 HJAA CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(I)cc2)cc1 1170831 KMUJLOHACVYDEU-CYBMUJFWSA-N 409.267 4.822 0 50 HJAA CC(C)(C)OC(=O)n1cc(I)c2cc(Br)ccc21 2563777 MCFJOLCLHJYCDS-UHFFFAOYSA-N 422.060 4.792 0 50 HJAA in-vitro COc1ccc(OC)c(NC(=S)Nc2ccn(Cc3cccc4ccccc34)n2)c1 2855086 BQRILVAQSJHUQY-UHFFFAOYSA-N 418.522 4.911 0 50 HJAA C[C@H](NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1)c1ccccc1 3100298 BFSQWIMPEHAODQ-SFHVURJKSA-N 410.477 4.616 0 50 HJAA CCC(=O)N1N=C2c3ccc(OC)cc3CC[C@H]2[C@H]1c1ccc(Br)cc1 4205869 VDJMXNSHMOACDS-WIYYLYMNSA-N 413.315 4.718 0 50 HJAA CC(=O)c1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccccc2Cl)cc1 5101596 VOLRVDAZGZFBIC-PXLXIMEGSA-N 418.880 4.952 0 50 HJAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)[C@@H]1CCCN(C(=O)c2ccoc2)C1 11817977 OEHIBKRCVJPOAP-LJQANCHMSA-N 413.477 4.919 0 50 HJAA CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2snnc2C)cc1 11934281 MKMHXAPCLQXYDR-OAQYLSRUSA-N 418.522 4.514 0 50 HJAA Cc1c(C(=O)NC[C@H]2Cc3cccc(-c4cccnc4)c3O2)[nH]c2ccc(Cl)cc12 12097638 AADKGSYYXZSJPT-GOSISDBHSA-N 417.896 4.925 0 50 HJAA COC(=O)c1ccc(CN2CCC[C@H](c3[nH]ncc3-c3ccc(Cl)cc3)C2)cc1 14985415 MLQZJCARJGZRNI-IBGZPJMESA-N 409.917 4.896 0 50 HJAA Cc1cccc(NC(=O)CCC2CCN(Cc3cccn3-c3ccccn3)CC2)c1 15065136 MPSZMOASWXNVJE-UHFFFAOYSA-N 402.542 4.812 0 50 HJAA CCc1onc(C)c1[C@H]1CCCN1C(=O)Nc1sc2c(c1C(=O)OC)CCCC2 33270676 RLDHFJRQCCUIBP-CQSZACIVSA-N 417.531 4.641 0 50 HJAA CN(C)[C@@H]1CCCC[C@H]1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 43220842 NQRCAVZHOLYEBJ-ZIAGYGMSSA-N 413.431 4.883 0 50 HJAA Cc1cccc(-n2cc(CN(C)[C@H](C)c3ccncn3)c(-c3cccc(F)c3)n2)c1 55385835 GAZSZYRSNSFEFV-GOSISDBHSA-N 401.489 4.970 0 50 HJAA CN(Cc1ncc[nH]1)Cc1cc2cc3c(cc2nc1-c1ccc(Cl)cc1)OCO3 72424589 QHRAPQHVRBJKCB-UHFFFAOYSA-N 406.873 4.639 0 50 HJAA Cc1nn(C)c(C)c1/C=C1\C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1O 147166866 IFDSJTUAVYQLDO-BLUPOTCDSA-N 412.618 4.795 0 50 HJAA O=C(c1ccccc1F)N1N=C(c2cccs2)C[C@@H]1c1cnc2ccccc2n1 225510553 YOENBPIYQPNQGN-HXUWFJFHSA-N 402.454 4.822 0 50 HJAA O=C(N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1cncs1 2325736768 DAKLCTCGXCLIMM-GOSISDBHSA-N 405.306 4.904 0 50 HJAA Cc1cc(C(=O)NCCc2cc(Br)ccc2C)c2c(c1)[C@H](C)CCN2 2325842427 XRDUXLGSCYZKKC-OAHLLOKOSA-N 401.348 4.958 0 50 HJAA O=C(Cc1ccccc1)Nc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1 990460 NZSVAJLUJPTMGI-UHFFFAOYSA-N 407.853 4.561 0 50 HJAA O=C1S/C(=C/c2ccccc2F)C(=O)N1CNc1cccc(Br)c1 1188767 DRTARYRKIYKUKQ-OVCLIPMQSA-N 407.264 4.694 0 50 HJAA CCN(CC)CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 4813546 NUNWSFCNYLCXHH-UHFFFAOYSA-N 413.612 4.760 0 50 HJAA CSc1nsc(S[C@H](C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)n1 12380234 QMWWJZQUOQKAQP-INIZCTEOSA-N 415.565 4.935 0 50 HJAA O=C(Nc1cccc(-c2cccc(Cl)c2)c1)C1CCN(C(=O)c2ccncc2)CC1 12701224 LXRNHNGZYIFSPH-UHFFFAOYSA-N 419.912 4.893 0 50 HJAA COc1cccc(CN2CC[C@@H](N(C)Cc3cc4ccccc4s3)CCC2=O)c1 14993770 AFJGWQHDPCHDHO-FQEVSTJZSA-N 408.567 4.923 0 50 HJAA COc1ccc(CN(C(=O)[C@@H]2CCCO2)C2CCCC2)cc1OCc1cccs1 14998555 OOUZFTZBSYTMMK-NRFANRHFSA-N 415.555 4.786 0 50 HJAA C[C@@H]1Cc2cccc3c(=O)c(C(=O)Nc4ccc(OCc5ccccc5)cc4)cn1c23 33089100 HMOONSFURUXNKL-QGZVFWFLSA-N 410.473 4.950 0 50 HJAA O=C(O)c1ccccc1-c1ccc(C(=O)N2CCC[C@H](c3ccccc3)CC2)cn1 67673121 WYBZSALMYPKMNI-IBGZPJMESA-N 400.478 4.857 0 50 HJAA COc1cc(NC(=O)N[C@@H](C)c2ccc(F)c(C(F)(F)F)c2)ccc1NC(C)=O 1875253003 WJCBBCOAMODSMU-JTQLQIEISA-N 413.371 4.694 0 50 HJAA CCOC(=O)c1c(NC(=O)COc2cc(C)ccc2C(C)C)sc(C(C)=O)c1C 846865 ZJTIADVQADYQRG-UHFFFAOYSA-N 417.527 4.885 0 50 HJAA COc1ccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3)cc2)cc1 991882 UMTKRUBKDBFHQL-UHFFFAOYSA-N 423.852 4.641 0 50 HJAA CN(C(=O)c1ccc2cccc(F)c2n1)[C@H]1CCCN(CCCc2ccccc2)C1 12465383 JTHCCHVOLJLUOW-NRFANRHFSA-N 405.517 4.543 0 50 HJAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3ccc(C)c(C)c3)C2)c(OC)c1 12577294 CRZWWAYFCAEHAE-NRFANRHFSA-N 424.585 4.629 0 50 HJAA O=C(NC[C@@H](c1ccccc1)N1CCCCC1)c1cc(-c2ccc(Cl)cc2)on1 15859674 FNBMEBFBZDQTPM-NRFANRHFSA-N 409.917 4.952 0 50 HJAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4cccs4)cc3n2)cc1 19925466 PJELXCILGSNXLU-UHFFFAOYSA-N 416.428 4.715 0 50 HJAA Cc1ccc(Cl)cc1NC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)c1 101875980 UFMTTYUTEDDWDA-MJXNMMHHSA-N 410.901 4.826 0 50 HJAA Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3ccc(-c4nncs4)cc3)cc12 241784830 RXCKQWUNMVHRAX-UHFFFAOYSA-N 417.519 5.166 0 50 HJAA CO[C@H](C)c1nnc(Nc2ccc(-c3c(C)oc4cc(O)ccc4c3=O)cc2)s1 2356147141 JUJRSSUGKNIFMX-GFCCVEGCSA-N 409.467 4.777 0 50 HJAA COc1cc(CNc2ccc(Cl)cc2)ccc1OCC(=O)NC1CCCCC1 623864 QYDXEFQEKULOLG-UHFFFAOYSA-N 402.922 4.788 0 50 HJAA O=C(COc1ccccc1)Oc1ccc2ccccc2c1CNC(=O)c1ccccc1 855904 OUPVRJRQPRNASS-UHFFFAOYSA-N 411.457 4.754 0 50 HJAA CCOc1ccc(NC2=C(Cl)C(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc1 939922 VCQLUWZBXICSRN-UHFFFAOYSA-N 411.672 4.828 0 50 HJAA Cc1ccccc1C(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(F)cc2)c1 980433 SSKOMMAKMULTAZ-UHFFFAOYSA-N 407.470 4.513 0 50 HJAA O=C(/C=C/c1ccccc1)Nc1nnc(SCC(=O)c2ccc(Cl)cc2)s1 1117305 RDTZNZPRMALJQX-IZZDOVSWSA-N 415.927 4.818 0 50 HJAA COc1ccc(-n2c(-c3ccccc3Br)nc3ccccc3c2=O)cc1 1162712 NMBONYPAPHACEF-UHFFFAOYSA-N 407.267 4.824 0 50 HJAA O=C(Nc1ccc(Br)cc1)/C(=C\c1cccs1)NC(=O)c1ccco1 2202415 CQBJGXIABBRKLQ-RVDMUPIBSA-N 417.284 4.513 0 50 HJAA O=C(CSCc1ccc(Br)cc1)NCCSC1CCCCC1 4813575 KVPPNERTDUCONG-UHFFFAOYSA-N 402.423 4.864 0 50 HJAA O=C(c1nc2sccn2c1CN[C@H]1CCCc2ccccc21)N1CCCCCCC1 11819045 HFNJAFPIUMCJFS-FQEVSTJZSA-N 422.598 4.969 0 50 HJAA Cc1cc(C(=O)N2CCC[C@](CO)(Cc3ccccc3F)C2)c2ccc(C)c(C)c2n1 12074189 OVEHSTKIIXSMKK-SANMLTNESA-N 420.528 4.757 0 50 HJAA CCc1ccccc1NC(=O)Nc1ccc(S(=O)(=O)N2[C@@H](C)CCC[C@H]2C)cc1 17090395 GAOWDHBRGNSRRQ-CALCHBBNSA-N 415.559 4.845 0 50 HJAA Cc1cccc(N2C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4)N(c4ccccc4)O[C@H]3C2=O)c1 229968724 CZNJUCWEUUULRC-BHDDXSALSA-N 418.880 4.700 0 50 HJAA C[C@@]12CC3CC(C(=O)N4CCC[C@H]4c4nc(-c5ccccn5)no4)(C1)C[C@](C)(C3)C2 244872748 WDRKOKUYGVEPAR-JLLLCXPKSA-N 406.530 4.792 0 50 HJAA O=C(OCc1ccccc1)N1CCC(COc2cccc(Br)c2)CC1 642805877 NTNMUFWGNSTGRG-UHFFFAOYSA-N 404.304 4.877 0 50 HJAA O=C(O)[C@@H]1CN(C(=O)[C@H]2CCCC[C@@H]2c2nc3ccccc3s2)Cc2ccccc21 1875257460 PIZKNMWAENMWNF-GBESFXJTSA-N 420.534 4.781 0 50 HJAA CC[C@H](CCc1ccc(Br)cc1)NC[C@@H]1CC(=O)Nc2ccccc21 2325742991 LKGLXRPTRHQWHB-FUHWJXTLSA-N 401.348 4.876 0 50 HJAA CCOc1ccccc1NC(=O)c1ccc(OCC(=O)Nc2ccc(C)cc2C)cc1 954878 MRZOKMAIJGRBQG-UHFFFAOYSA-N 418.493 4.972 0 50 HJAA COC(=O)C1=CN([C@@H](C)c2ccccc2)C=C(C(=O)OC)C1c1cccc(Cl)c1 968756 NAYPPQJPPAZGRK-HNNXBMFYSA-N 411.885 4.614 0 50 HJAA CCOC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c(OC(C)=O)cc12 970403 ZHZQKNCOBVEWIG-UHFFFAOYSA-N 416.271 4.803 0 50 HJAA O=C1c2cccc3c(N4CCOCC4)ccc(c23)C(=O)N1c1cccc2ccccc12 1127281 WXPLUUVTTDKTII-UHFFFAOYSA-N 408.457 4.630 0 50 HJAA O=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccccc21)c1ccc2ccccc2c1 1151820 YXGUDVONMCEPAU-MUUNZHRXSA-N 421.496 4.890 0 50 HJAA CCCSc1nnc2c(n1)O[C@@H](c1sccc1C)N(C(C)=O)c1ccccc1-2 2978222 QSNKVRIOQRXWPX-IBGZPJMESA-N 412.540 4.855 0 50 HJAA COC(=O)c1ccc(CSc2nc3ccncc3n2Cc2ccc(F)cc2)cc1 4912329 QNSCAWZTXNUGAU-UHFFFAOYSA-N 407.470 4.698 0 50 HJAA CCCCNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2 5833027 GGIUCRJUEPQOQC-JQIJEIRASA-N 420.534 4.856 0 50 HJAA CSc1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)CSc2ccncc2)O3)cc1 12243643 GSCZUSOPAQTORW-LJQANCHMSA-N 422.575 4.683 0 50 HJAA COc1ccc(NC(=O)CCC2CCN(C(=O)CC3=CCCCC3)CC2)c(OC)c1 15078704 HMABHGZGJCHVHA-UHFFFAOYSA-N 414.546 4.552 0 50 HJAA O=C(Nc1ccc2c(c1)CCC2)N1CCN(Cc2c(Cl)cccc2Cl)CC1 20428952 DSSLJBYMTLKINE-UHFFFAOYSA-N 404.341 4.832 0 50 HJAA CCCC[C@H]1CN(c2cccc(-c3ccccc3)c2)C(=O)CN1C(=O)c1ccc[nH]1 82091774 NATUZRXYUOVKGI-QFIPXVFZSA-N 401.510 4.730 0 50 HJAA COc1ccc([C@@H]2Cn3nc(-c4nc(-c5ccccc5Cl)no4)cc3CO2)cc1 263619319 YCLZSIDWZFGLQN-IBGZPJMESA-N 408.845 4.534 0 50 HJAA C[C@@H](c1ccc(S(C)(=O)=O)cc1)n1ccnc1-c1ccc(CC(F)(F)F)cc1 1857683268 ZLFLPUPBIPFGPH-AWEZNQCLSA-N 408.445 4.668 0 50 HJAA Cc1ccc(-c2nc(S(=O)(=O)c3ccc(F)cc3)c(NCc3ccco3)o2)cc1 1052769 MSMMNVFDZZXHRD-UHFFFAOYSA-N 412.442 4.827 0 50 HJAA COc1ccccc1NC(=O)Cn1cc(C(=O)c2ccccc2F)c2ccccc21 1064874 ACODKRXWNXFHAI-UHFFFAOYSA-N 402.425 4.659 0 50 HJAA Cc1ccc(-n2c(SCC(=O)Nc3cccc(F)c3)nc3ccccc3c2=O)cc1 1088868 DNLQIPURUGUPLI-UHFFFAOYSA-N 419.481 4.564 0 50 HJAA O=C(Nc1ccc(Oc2ccc(NC(=O)c3cccnc3)cc2)cc1)c1cccnc1 1103472 JKJDZTSVTXWQIL-UHFFFAOYSA-N 410.433 4.774 0 50 HJAA CC(C)c1ccc([C@H]2C[C@@H](c3ccc(Br)cc3)Nc3nc(N)nn32)cc1 1111751 ZHWWLHZXNWODJB-ZWKOTPCHSA-N 412.335 4.893 0 50 HJAA CCn1c2ccccc2c2nnc(SCC(=O)Nc3cccc4ccccc34)nc21 2775491 SJTSDJWHOIOJPW-UHFFFAOYSA-N 413.506 4.883 0 50 HJAA Cc1cc(NC(=O)c2ccc3c(c2)OCCO3)ccc1-c1cc2ccccc2oc1=O 4733249 OKBNVOZYMFBVRP-UHFFFAOYSA-N 413.429 4.792 0 50 HJAA CN(C)c1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2)N2NC=NC2=N3)cc1 4853921 IDNPDJUMNFBNLJ-RPBOFIJWSA-N 421.504 4.557 0 50 HJAA COc1ccccc1C1=NO[C@H](C(=O)Nc2ccccc2Sc2ccccc2)C1 13961079 AJOWRTQROZHVDR-NRFANRHFSA-N 404.491 4.978 0 50 HJAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2CCCn2cccn2)c(F)c1 20202017 ZBLPDQRKUZVVQY-XMMPIXPASA-N 404.489 4.550 0 50 HJAA Cc1ccc(S(=O)(=O)N=[S@](=O)(c2ccccc2)[C@H](F)c2ccccc2)cc1 71773548 ZAGQEXRRSCLLFW-FNZWTVRRSA-N 403.500 4.879 0 50 HJAA COc1cccc(-c2noc(CC3CCN(C(=O)CCCc4ccccc4)CC3)n2)c1 169759467 VSZPIQLDNPJLTB-UHFFFAOYSA-N 419.525 4.549 0 50 HJAA CC(C)(C)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)nn1 170630894 WDZVXPFEBROLIV-UHFFFAOYSA-N 403.511 4.941 0 50 HJAA CCOC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(CC)cc1 220969201 FTUSECILFMQSEN-UHFFFAOYSA-N 401.919 4.805 0 50 HJAA CCOc1c(Cl)cc(C(=O)N2CCCCC[C@H]2c2c(C)n[nH]c2C)cc1OC 225530904 OKSHZXOMAIRBLR-KRWDZBQOSA-N 405.926 4.845 0 50 HJAA OC[C@@H](Nc1cc(-c2cccc(Cl)c2)ncn1)c1cccc(Br)c1 1458250887 BRNYDDSLDKCSEG-QGZVFWFLSA-N 404.695 4.705 0 50 HJAA O=C(CCC1CCN(C(=O)[C@H]2C[C@@H]2c2ccccc2)CC1)NCc1cccc(Cl)c1 1615700311 HDFOGWRJNATBLJ-PKTZIBPZSA-N 424.972 4.779 0 50 HJAA CC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cccc4ncccc34)C2)[C@@H]2CCCCN12 2356163111 YDOKDNQESNEHNS-PXTBKIQTSA-N 405.586 4.986 0 50 HJAA Cc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(F)cc2)cc1 638034 FDQINJWNCGYVAS-ZEQRLZLVSA-N 410.452 4.938 0 50 HJAA Cc1sc(NC(=O)Cc2ccc(Br)cc2)c(C(=O)OC(C)C)c1C 668409 FWUDXMUFGCNFIJ-UHFFFAOYSA-N 410.333 4.874 0 50 HJAA CCC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1ccc(Cl)cc1Cl 709806 NYBWXKBTIATMDK-UHFFFAOYSA-N 416.268 4.790 0 50 HJAA CN1C(=O)N(c2ccccc2)[C@H](NC(=O)Nc2ccc(Cl)c(Cl)c2)C1(C)C 751750 KFLQDCPCFIVCKW-INIZCTEOSA-N 407.301 4.792 0 50 HJAA CCc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(OC)cc(OC)c4)cc3n2)cc1 1067988 UMODGXYTSFOTSY-UHFFFAOYSA-N 416.481 4.561 0 50 HJAA Brc1ccc2cc(OCc3nc4c5ccccc5ncn4n3)ccc2c1 2806232 BFDLACCHONSMKE-UHFFFAOYSA-N 405.255 4.772 0 50 HJAA COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)Cc1ccccc1 6739236 OPAZXMXJNBVENT-UHFFFAOYSA-N 400.434 4.875 0 50 HJAA Cc1nn2c(ncc3c(=O)n(-c4ccccc4F)ccc32)c1-c1ccc(Cl)cc1 12391006 JNIHOHCCGXQXIB-UHFFFAOYSA-N 404.832 4.801 0 50 HJAA CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@@H](CNC(=O)c2ccccc2F)C3)c1 14993488 IJFXKVWVKYVGPK-GOSISDBHSA-N 421.443 4.876 0 50 HJAA O=C(c1ccccn1)N(Cc1cccc(OCCc2ccsc2)c1)C[C@H]1CCCO1 15000823 JMZAMGRIYNULBI-JOCHJYFZSA-N 422.550 4.586 0 50 HJAA COc1ccc2cc(C(=O)[C@H]3CCCN(Cc4nc5ccccc5n4C)C3)ccc2c1 20452601 CTARYXNUPHYYTI-NRFANRHFSA-N 413.521 4.830 0 50 HJAA Cc1ccc(NC(=O)c2cc(C(=O)Nc3ccc(C)c(Cl)c3)n(C)n2)cc1Cl 20616792 PSAYAELKOBLELM-UHFFFAOYSA-N 417.296 4.848 0 50 HJAA Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)CN5C(=O)c6ccccc6C5=O)(C4)C2)C3)cc1 100497249 HFZNBHHPWSMFOZ-HFCJMSRESA-N 413.517 4.698 0 50 HJAA O=C(C[C@H](Cn1cccc1)c1ccc(Cl)cc1)NCCc1nc2ccccc2[nH]1 253409863 MOCJKTDWEYEZIJ-GOSISDBHSA-N 406.917 4.551 0 50 HJAA COc1cc(-c2onc(N(C)C)c2C(=O)NCCC2CCCCCC2)ccc1F 1704312415 RQGOIKKTEMBHDK-UHFFFAOYSA-N 403.498 4.646 0 50 HJAA CCn1cc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)c(C)n1 1857525352 KQSUPNWTORYXDA-MWFUGJRISA-N 412.618 4.969 0 50 HJAA O=C(CSc1ccc(Br)cc1)Nc1ccc(Br)cc1 626808 ZOHXNXRGHUAGFE-UHFFFAOYSA-N 401.123 4.942 0 50 HJAA CCOC(=O)c1c(-c2cccs2)csc1NC(=O)COc1ccccc1C 704117 CDFKFXCJUQXYOD-UHFFFAOYSA-N 401.509 4.979 0 50 HJAA COc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1 980492 XZUQLRIEVPQUIA-UHFFFAOYSA-N 403.463 4.630 0 50 HJAA COc1cc(NC(=O)Nc2cc(OC)c(Cl)cc2OC)c(OC)cc1Cl 2861689 AFPOPOVBHMOYQF-UHFFFAOYSA-N 401.246 4.672 0 50 HJAA CSc1nnc2c(n1)O[C@H](c1ccc(C)cc1)Nc1ccc(Br)cc1-2 2874373 SHJNMBNBKRUXAH-MRXNPFEDSA-N 415.316 4.835 0 50 HJAA CCc1ccc(N2C3=[N+](CCCCC3)C[C@]2(O)c2ccc(Br)cc2)cc1 5667415 SDJYTKLMJDVMQT-QFIPXVFZSA-N 414.367 4.662 0 50 HJAA CCc1sc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1Br 5949903 ZDLPGHVWEQDVLM-UHFFFAOYSA-N 407.377 4.652 0 50 HJAA Cc1cc(C)c(C(=O)N2CCC[C@H](CNC(=O)c3ccc(-c4ccccc4)cc3)C2)[nH]1 11661481 JKVPMBRNUILDGI-HXUWFJFHSA-N 415.537 4.581 0 50 HJAA CN(Cc1nc(C(c2ccccc2)c2ccccc2)no1)C[C@H]1Cc2ccccc2O1 12004777 KFTVPGRVEPGHKN-JOCHJYFZSA-N 411.505 4.685 0 50 HJAA COc1cccc(C[C@@]2(CO)CCCN(C(=O)CCCc3ccc(Cl)cc3)C2)c1 12387055 ZGCNMRLKAZHPFQ-DEOSSOPVSA-N 415.961 4.515 0 50 HJAA O=C(Nc1ccc2c(c1)CN(C1CSCCSC1)CC2)C1(c2ccccc2)CC1 14950372 ZSXTYWUYWGGILT-UHFFFAOYSA-N 424.635 4.564 0 50 HJAA Cc1ccc(Cl)cc1N1CCN(C[C@@H](O)COc2ccc(C(C)(C)C)cc2)CC1 20109668 HLEPWEQWWFMPMJ-OAQYLSRUSA-N 416.993 4.508 0 50 HJAA CCc1onc(C)c1[C@@H]1CCCN1C(=O)Nc1sc2c(c1C(=O)OC)CCCC2 33270675 RLDHFJRQCCUIBP-AWEZNQCLSA-N 417.531 4.641 0 50 HJAA NC(=O)C1CCN(Cc2cc3cc4c(cc3nc2-c2ccc(Cl)cc2)CCC4)CC1 72428110 YWCQXXHWJQBBPO-UHFFFAOYSA-N 419.956 4.741 0 50 HJAA Cc1cccc(C)c1Oc1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2[C@H]2C[C@H]23)cc1 169619103 VJKRAQBZTSCFHW-ZEOIANDVSA-N 403.478 4.803 0 50 HJAA CC(C)(C)c1ccc(C(=O)N[C@H]2CCN(c3cc(-c4ccc(F)cc4)n[nH]3)C2)cc1 169754052 QJBDDYQFFLJEQO-FQEVSTJZSA-N 406.505 4.522 0 50 HJAA O=S(=O)(Oc1ccc(Oc2ccccn2)cc1)c1c(Cl)ccc2scnc12 170597004 YVRPIXSKLUNJDF-UHFFFAOYSA-N 418.883 4.905 0 50 HJAA COc1ccc([C@H]2Cn3cnc(C(=O)N[C@@H](C)c4ccc(C(C)C)cc4)c3CO2)cc1 263615618 DHQNIQWLHMNHHK-GAJHUEQPSA-N 419.525 4.778 0 50 HJAA Cc1ccc2c(CC(=O)NS(=O)(=O)c3ccc(C4CCCCC4)cc3)c[nH]c2c1 726318853 RKDRYCVECAIQPD-UHFFFAOYSA-N 410.539 4.572 0 50 HJAA C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NCc1ccc(NC(=O)C(F)(F)F)cc1 748679326 IGLVGDMJSOCKAB-AWEZNQCLSA-N 422.447 4.569 0 50 HJAA COc1cccc(Oc2ccc(NC(=O)c3ccccc3-c3nccn3C)cn2)c1 824787659 BIXLBMRFIPZDND-UHFFFAOYSA-N 400.438 4.535 0 50 HJAA C[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc2c(c1)CC(=O)N2 916432208 DQCIECSVGZDMIQ-INIZCTEOSA-N 407.473 4.887 0 50 HJAA CNCc1cccc(NC(=O)N2CC3(CCCC3)c3cc4c(cc3[C@@H]2C)OCCO4)c1 1875341195 KJZYAAKJWQDDNL-KRWDZBQOSA-N 421.541 4.598 0 50 HJAA CCCN(CC)c1nnc(C2=NN(c3ccccc3)[C@H](c3ccccc3)C2)n1CC 1875355965 IHYVQOYCRCBUKE-QFIPXVFZSA-N 402.546 4.890 0 50 HJAA COC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc2c1CCCCCC2 657036 NKSTUPNNXYXPPM-UHFFFAOYSA-N 411.479 4.552 0 50 HJAA C[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 730381 KOFZKQPLUFVJPT-QGZVFWFLSA-N 414.571 4.800 0 50 HJAA CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@H]1c1ccc(F)cc1 3995310 UUPXZEATKTYCII-CJJXOWLNSA-N 408.473 4.625 0 50 HJAA Cc1c(Br)c(C(F)F)nn1[C@H](C)C(=O)NC12CC3CC(CC(C3)C1)C2 6526956 CIRFXZOLAHQFJH-VALILCMLSA-N 416.310 4.538 0 50 HJAA O=C(c1cc(COc2ccc(F)cc2F)on1)N1CCC[C@H]1c1ccc(F)cc1 11956086 YGIBMCNCUPSAKF-IBGZPJMESA-N 402.372 4.648 0 50 HJAA Cc1cccc(NC(=O)CCC2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c1 12744109 XHIUKDOXYYMRTN-UHFFFAOYSA-N 414.933 4.685 0 50 HJAA Cc1cc(C)c(C(=O)Nc2sc(C(C)C)cc2C(=O)N2CCOCC2)c(C)c1 20344364 UMNOXJQOYUBXBB-UHFFFAOYSA-N 400.544 4.521 0 50 HJAA O=C(CCCc1ccccc1)N1CCC(Cc2nc(-c3ccc(F)cc3)no2)CC1 169759486 WPLLYXPEYKAZDJ-UHFFFAOYSA-N 407.489 4.680 0 50 HJAA O=C(OCc1cnc(-c2cccs2)o1)C1(c2cccc(Cl)c2)CCOCC1 170634823 USICQLKJQSSRAK-UHFFFAOYSA-N 403.887 4.848 0 50 HJAA COc1ccc(NC2(C(=O)N3CCO[C@@H](c4ccc(F)cc4)C3)CCCCC2)cc1 1506397370 UTMOEJWSMHPCOR-JOCHJYFZSA-N 412.505 4.549 0 50 HJAA Cc1ncc(C(=O)Nc2ccc(Oc3ccc(F)cc3F)nc2)n1-c1ccccc1 2325738947 PSYXVACGRIBXGT-UHFFFAOYSA-N 406.392 4.899 0 50 HJAA Cc1cncc(COC(=O)C(C)(C)[C@H](O)c2cccc(OCc3ccccc3)c2)c1 2325749250 IGHKVVCCGBGTOS-HSZRJFAPSA-N 405.494 4.772 0 50 HJAA CC(=O)Nc1ccc(N2C(=O)c3cccc(Oc4ccc(Cl)cc4)c3C2=O)cc1 991737 WJLTWMWYJHAJSY-UHFFFAOYSA-N 406.825 4.891 0 50 HJAA Brc1cc2c(cc1Cn1c(-c3cncs3)nc3ccccc31)OCO2 1077893 IKGCBPOXGKYDPP-UHFFFAOYSA-N 414.284 4.699 0 50 HJAA aggregator CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(Cl)cc2Cl)CC(=O)N1 1082717 GMTQLHATEATGKL-KRWDZBQOSA-N 404.293 4.657 0 50 HJAA COC(=O)c1ccc([C@H]2[C@H](Oc3ccccc3)C(=O)N2c2cccc(Cl)c2)cc1 1170470 ACCYYIILDZWEFN-SFTDATJTSA-N 407.853 4.662 0 50 HJAA Cc1cccc(OC(=O)[C@H](CC(C)C)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1 1178460 LNLGHBPOWNECIK-SFHVURJKSA-N 420.292 4.918 0 50 HJAA CCCCOc1c(I)cc(CNCC(C)C)cc1OCC 2886219 ZUIWMZAPTLENLR-UHFFFAOYSA-N 405.320 4.614 0 50 HJAA CCN1CCc2nc3sc(C(=O)Nc4ccc(C(F)(F)F)cc4)c(N)c3cc2C1 12411965 LKGNRCXJFVVBGZ-UHFFFAOYSA-N 420.460 4.528 0 50 HJAA CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(C(=O)Nc2ccc(SC)cc2)CC1 12441671 ZGZOJDXOYNCVDC-SFHVURJKSA-N 420.575 4.545 0 50 HJAA O=C(c1cnc2ccccc2c1)N1CC[C@]2(CCCN(CCCc3ccccc3)C2)C1 12443812 QLMMVSRTFJWAQQ-MHZLTWQESA-N 413.565 4.796 0 50 HJAA CCn1nc(C)c(CNc2nc(C)c(-c3ccn(Cc4ccccc4)n3)s2)c1C 14982573 SVXSBSPODAPZOG-UHFFFAOYSA-N 406.559 4.809 0 50 HJAA COc1ccc(OCCn2c(=N)n(Cc3ccc(Cl)cc3)c3ccccc32)cc1 19952189 JLRLTMKQIFDILL-UHFFFAOYSA-N 407.901 4.712 0 50 HJAA Cc1ccc(-c2nnc(CCC(=O)NC(c3ccccc3)c3ccccc3)o2)s1 20599758 IAOOYYYGDYWROM-UHFFFAOYSA-N 403.507 4.945 0 50 HJAA O=C(CN1CCN(C23CC4CC(CC(C4)C2)C3)CC1)Nc1cccc(Cl)c1Cl 23095818 IBQCKGRRXDEXIL-UHFFFAOYSA-N 422.400 4.518 0 50 HJAA Cc1cnc(NC(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)s1 170634145 XSFMOWKKNZPNEO-UHFFFAOYSA-N 414.327 4.586 0 50 HJAA CC(C)c1cc(NC(=O)C[C@H](c2ccccc2)N2CCOC2=O)n(-c2ccccc2)n1 813275959 FEZDAYXXDXBKEY-OAQYLSRUSA-N 418.497 4.518 0 50 HJAA CC(C)(CNc1nc(C(F)(F)F)nc2ccsc12)N1CCc2ccccc2C1 1775986315 YCSHLYBLUFOMGT-UHFFFAOYSA-N 406.477 4.959 0 50 HJAA NS(=O)(=O)c1ccc(N2CCC[C@H]2c2cc(Cl)cc(Cl)c2)c2ncccc12 2325829138 ABJRZLGZCCEPBX-INIZCTEOSA-N 422.337 4.531 0 50 HJAA CC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cc(Cl)ccc3F)C2)[C@@H]2CCCC(=O)N12 2356153881 YKLBQFULCFUNNU-ALGWMNEGSA-N 420.956 4.757 0 50 HJAA O=C(Nc1nccs1)c1cccc2c1-c1ccc(I)cc1C2 792672 HGSDFDLPMCYTLM-UHFFFAOYSA-N 418.259 4.571 0 50 HJAA COc1ccccc1C(=O)NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1 882221 KZRJERZFTJABTA-UHFFFAOYSA-N 403.463 4.630 0 50 HJAA Clc1cccc(Cl)c1Cn1cnc2c(Oc3ccc4c(c3)OCO4)ncnc21 1127351 DSZJNVQKNXOONR-UHFFFAOYSA-N 415.236 4.702 0 50 HJAA Cc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)OCc2ccccc2)cc1 1194541 LQDIXBPTSCBKJF-HSZRJFAPSA-N 400.478 4.697 0 50 HJAA Cc1cccc(C)c1NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O 1206534 MSYBZLCYUZOQSC-UHFFFAOYSA-N 408.523 4.522 0 50 HJAA CCOC(=O)c1cc(S(=O)(=O)Nc2cc(C)cc(C)c2)c(Cl)cc1Cl 2726914 VWUPXHXLCWCHQI-UHFFFAOYSA-N 402.299 4.588 0 50 HJAA O=C(Cn1ccc2cc(Cl)ccc2c1=O)NC(c1ccccc1)c1ccccc1 4542436 SCSWFEYBSPICKO-UHFFFAOYSA-N 402.881 4.561 0 50 HJAA CCOC(=O)C[C@@H](NC(=O)c1c(Cl)cccc1Cl)c1ccc(OCC)cc1 4653336 HGIXKUUSRFBFNR-QGZVFWFLSA-N 410.297 4.816 0 50 HJAA COc1ccc(-n2cc(C(=O)OCc3ccc(F)c(F)c3)c3ccccc3c2=O)cc1 8600256 OCTGVIFLOBJTKW-UHFFFAOYSA-N 421.399 4.635 0 50 HJAA CCCCc1nc(CN2CC[C@]3(CCCN(Cc4ccc(F)c(F)c4)C3)C2)c[nH]1 12306195 CLPHPUVPEMGIHW-QHCPKHFHSA-N 402.533 4.519 0 50 HJAA CCCN(CCC)S(=O)(=O)c1cc(C(=O)N[C@@H](C)c2ccccc2)ccc1Cl 25762001 VVKIIULKTMCUSB-INIZCTEOSA-N 422.978 4.642 0 50 HJAA COC(=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(-c4cccc(F)c4)nc3c2)cc1 195700428 ZSIBNHWIQQZHHK-UHFFFAOYSA-N 404.401 4.800 0 50 HJAA CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 238923852 POAQKNWWPAFEHI-PEBXRYMYSA-N 420.475 5.835 0 50 HJAA O=C1C[C@H](c2cccnc2)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1 253413854 VVWFFNXZRDYJPX-OAHLLOKOSA-N 419.820 4.655 0 50 HJAA biogenic Cc1nn(C)c(C)c1/C=C1\C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@@H]1O 253508413 IFDSJTUAVYQLDO-DWWMLPFESA-N 412.618 4.795 0 50 HJAA CC(C)(C)[C@H](Cn1ccnc1)NC(=O)Nc1cccc(OCc2cccc(F)c2)c1 916722181 GNJFMUAAZCRTQS-NRFANRHFSA-N 410.493 4.838 0 50 HJAA O=C(NC[C@@H]1CCN(c2ccccc2Cl)C1)c1cc(-c2ccccc2Cl)[nH]n1 1470014542 PRWGLSIYQUHSHD-AWEZNQCLSA-N 415.324 4.640 0 50 HJAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CN1C[C@H]2CCCN2C(=O)[C@H]1C 1772710008 QRAPWPKORHYSMI-OXQOHEQNSA-N 404.510 4.612 0 50 HJAA Cc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1F 751923 NOGLAXKSKQELMB-UHFFFAOYSA-N 414.440 4.824 0 50 HJAA CCOc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C)ccc2C)cc1 1165050 UMTXXSWPQTUPGW-UHFFFAOYSA-N 424.522 4.755 0 50 HJAA O=C(Nc1ccon1)c1cnn2c(C(F)(F)F)cc(-c3cccc4ccccc34)nc12 2781474 YBJBBTKHDGFXNC-UHFFFAOYSA-N 423.354 4.809 0 50 HJAA Cc1nn2c(C)c(C(=O)Nc3ccccc3C(F)(F)F)nnc2c1-c1ccccc1 9698405 OTYMKWVUCXXHLX-UHFFFAOYSA-N 411.387 4.679 0 50 HJAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(=O)[C@@H]2CC23CCC3)CC1 12004854 OSKHWKUXMWZVHE-SFHVURJKSA-N 423.475 4.610 0 50 HJAA O=C(c1cn(CCCc2ccccc2)nn1)N1CCCC[C@H]1CCc1ccccc1 12075049 MXQLTGXMCPLOIW-QHCPKHFHSA-N 402.542 4.538 0 50 HJAA COc1cccc(C[C@]2(CO)CCCN(Cc3c[nH]nc3-c3cc(C)ccc3C)C2)c1 12304897 MVVBQPCIUZXHRV-AREMUKBSSA-N 419.569 4.519 0 50 HJAA CCn1c(=O)n(CC)c2cc(NC(=O)c3ccccc3Cl)c(Br)cc21 16425577 FWCZUHNASTWWKZ-UHFFFAOYSA-N 422.710 4.511 0 50 HJAA O=C(Nn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3)c1csc2ccccc12 17089654 KBOPWVWNZZDULC-UHFFFAOYSA-N 413.549 4.598 0 50 HJAA COc1ccc(-n2cc(CN[C@H](C)c3ccncn3)c(-c3ccccc3Cl)n2)cc1 55061042 NKUFAQWKZFXOJD-MRXNPFEDSA-N 419.916 4.842 0 50 HJAA CC(C)[C@@H](NC(=O)CC1(n2cccc2)CCSCC1)c1nc2ccccc2n1C 223236963 HGBKPRKFHOQTKS-OAQYLSRUSA-N 410.587 4.501 0 50 HJAA COc1ccc(C2=NN3[C@H](c4ccccc4OC)Oc4ccccc4[C@H]3C2)cc1OC 248249166 OHHDYIVOTBYREG-NLFFAJNJSA-N 416.477 4.955 0 50 HJAA CC(C)(C)[C@H]1CN(c2cc(C(=O)N3CCCCC3)ccn2)C[C@@H](c2ccccc2)O1 1875250069 VOFZJGSXXFRRES-FCHUYYIVSA-N 407.558 4.700 0 50 HJAA COc1cccc(/C=C/CCN2CCN(CC/C=C/c3cccc(OC)c3)CC2)c1 2325744550 BIGFWTAKLRKJQO-LQIBPGRFSA-N 406.570 4.828 0 50 HJAA CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1ccc2c(c1)OCO2 657088 CIZFUDQCXQJRCN-UHFFFAOYSA-N 413.426 4.712 0 50 HJAA CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1 804725 TUBSWCKLMGFDAK-GFCCVEGCSA-N 422.959 4.884 0 50 HJAA CCc1ccccc1NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1 1140333 CUPZTXKHBDYNMJ-UHFFFAOYSA-N 422.550 4.700 0 50 HJAA O=C(NCc1cccc(CNC(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1 1229869 HXGQTCNNFKZJBT-UHFFFAOYSA-N 413.304 4.853 0 50 HJAA Cc1cccc(OCCCC(=O)Nc2ccc(I)cc2C)c1 1773797 SXNRRGMMVNNDGE-UHFFFAOYSA-N 409.267 4.706 0 50 HJAA CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@H]1c1ccc(F)cc1 4750727 UUPXZEATKTYCII-XUXQCEFFSA-N 408.473 4.625 0 50 HJAA COc1cc(C)c(CN2CCC3(CC2)C[C@@H]3C(=O)Nc2ccccc2OC)cc1C 11787142 YIMOOSZBHRFMPD-HXUWFJFHSA-N 408.542 4.561 0 50 HJAA COc1ccc(F)cc1C(=O)[C@@H]1CCCN(Cc2ccc(Oc3ncccn3)cc2)C1 11879487 NXAOVKGAUNRCPI-GOSISDBHSA-N 421.472 4.512 0 50 HJAA COc1cccc(CCNC(=O)[C@@H]2CC23CCN(CC[C@@H](C)c2ccccc2)CC3)c1 12202942 XZLZRLMQCNVOJD-BWKNWUBXSA-N 420.597 4.650 0 50 HJAA COc1ccc(-c2nc3cc(C)ccc3cc2CNCCn2nc(C)cc2C)cc1 12455244 WPOPSUFOEILQBI-UHFFFAOYSA-N 400.526 4.822 0 50 HJAA O=C(Nc1ccc(CN2CCOCC2)cc1)Nc1cc(C(F)(F)F)ccc1Cl 13324851 WAFXCPGZBPNRIP-UHFFFAOYSA-N 413.827 4.835 0 50 HJAA CCn1nc(NC(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)cc1C 20617390 BGDXQHBCWWATOZ-UHFFFAOYSA-N 419.432 4.883 0 50 HJAA COC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C 257347576 LOJPGRHPJBGMMF-OOCSDFKASA-N 404.591 4.775 0 50 HJAA COc1cccc(C2(CNC(=O)Nc3ccc(OCc4cccnc4)cc3)CC2)c1 809876716 KRQACGZRCGWKIY-UHFFFAOYSA-N 403.482 4.523 0 50 HJAA Fc1cccc(Cl)c1COc1cccc(CN2CCC[C@@H](c3nc[nH]n3)C2)c1 826621821 CSDBIZKAQBCCNL-MRXNPFEDSA-N 400.885 4.556 0 50 HJAA O=C(O)[C@H]1CS[C@H](c2ccco2)N1C(=O)OCC1c2ccccc2-c2ccccc21 958527831 FEDZDTBZYOXRLP-TZIWHRDSSA-N 421.474 4.729 0 50 HJAA CC[C@@H](Cc1nc(-c2ccc(N3CCCC3)cn2)nn1CCCN(C)C)C(C)(C)C 1875346843 CLHLQNNXDXUSKX-IBGZPJMESA-N 412.626 4.507 0 50 HJAA O=S(=O)(c1cnn(-c2ccccc2)c1)N1CCCCC[C@@H]1/C=C/c1cccs1 2325870029 GREXEPMAVZZCAO-JXOMPUQVSA-N 413.568 4.581 0 50 HJAA Fc1ccccc1-c1ccc(CNC[C@H]2CC(c3ccc4c(c3)CCO4)=NO2)s1 2325879547 YTUXTGNLUJECDH-QGZVFWFLSA-N 408.498 4.772 0 50 HJAA CN(CC(=O)N[C@H]1CCc2ccccc2C1)[C@@H](c1ccccc1)c1ccc(F)cc1 2332239471 ZRVUZEKUGMBBTE-AHWVRZQESA-N 402.513 4.521 0 50 HJAA C[C@H](C(=O)c1ccc(Cl)cc1)[C@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21 1064586 ONXLJFSRGCHBIJ-VOIUYBSRSA-N 405.881 4.593 0 50 HJAA CCOc1cccc(C(=O)NC(=S)Nc2cc(C(C)(C)C)cc(Cl)c2O)c1 1181421 NRJCTFAFSNCISM-UHFFFAOYSA-N 406.935 4.869 0 50 HJAA COc1ccc(OC)c(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)c1 2858332 VWIAZHXHMJORJA-UHFFFAOYSA-N 419.886 4.950 0 50 HJAA CCOC(=O)/C=C(\C)N1N=C2c3ccc(OC)cc3CC[C@H]2[C@@H]1c1cccc(F)c1 4006086 XKNITNZFPVZCAL-CKNRVKLLSA-N 408.473 4.625 0 50 HJAA CC(C)c1ccc(OCc2nnc(SCC(=O)N[C@@H]3CCCC[C@@H]3C)o2)cc1 4682009 XTWZRTGQQVODNX-MAUKXSAKSA-N 403.548 4.559 0 50 HJAA CCc1ccc(O[C@H](C)c2nnc(SCCC(=O)Nc3ccccc3)n2C)cc1 4870100 ACNHQETVWQOVBE-MRXNPFEDSA-N 410.543 4.638 0 50 HJAA O=C1CC[C@@H](CCNCc2ccccc2F)N1Cc1ccc(C(F)(F)F)cc1F 11999507 DOWAOZPOFBHOBI-KRWDZBQOSA-N 412.402 4.655 0 50 HJAA Cc1cccc(-c2cccc(NC(=O)[C@H]3CCCN(C(=O)c4cscn4)C3)c2)c1 12300910 CGMQVNOGRZIXHK-IBGZPJMESA-N 405.523 4.609 0 50 HJAA O=C(c1ccc(-c2ccccc2)c(F)c1)[C@H]1CCCN(C(=O)CCc2ccncc2)C1 12319950 SLCJRNHJCOGJIM-QFIPXVFZSA-N 416.496 4.942 0 50 HJAA CC(=O)c1ccc(C(=O)NC[C@@H]2Cc3cc(-c4ccccc4C(C)=O)ccc3O2)s1 14886816 JALOFFNRZJUTPO-SFHVURJKSA-N 419.502 4.554 0 50 HJAA COc1ccc(-c2cc3c(c(OC)c2)OCCN(Cc2cccc(F)c2)C3)cc1OC 55154866 XWUSFPXFLXUSGD-UHFFFAOYSA-N 423.484 4.913 0 50 HJAA O=C(NCc1ccc(F)c(Cl)c1)c1cc2n(n1)C[C@H](c1ccc(Cl)cc1)OC2 169771895 MWYUCCIUVKGTOK-LJQANCHMSA-N 420.271 4.531 0 50 HJAA Cc1c(Cl)cccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3cccs3)[C@H]2C1=O 245324891 BSNNENDIYSJYIY-VAMGGRTRSA-N 424.909 4.761 0 50 HJAA FC(F)Oc1cc2c(cc1CNc1cccc(-c3ncc4n3CCCC4)c1)OCO2 444011956 QUMUAGOIHPFQAC-UHFFFAOYSA-N 413.424 4.829 0 50 HJAA O=C(c1ccc(-c2cnco2)cc1)N1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@H]21 1506423731 HPQQXGYLNGDKJA-SGIRGMQISA-N 402.494 4.634 0 50 HJAA CC(C)c1nccc(CN2C[C@H](c3ccc4c(c3)OCO4)O[C@H](c3ccccc3)C2)n1 1875241402 WCKVRDDGELAOQD-BJKOFHAPSA-N 417.509 4.644 0 50 HJAA CCn1c(=O)c(C)nc2cc(-c3nc([C@H]4CCCO4)nn3C3CCCCCC3)ccc21 1875348645 XPGOVLNBBGPXDO-OAQYLSRUSA-N 421.545 4.730 0 50 HJAA Cc1cc(CNC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)n(C)n1 2325721278 XSYOUTLAKVPLFC-UHFFFAOYSA-N 403.313 4.638 0 50 HJAA O=C1N(CCc2ccccc2)CCC[C@@]12CCCN2Cc1ccc(Cl)cc1F 2356150284 VEVCESXWRNASIE-HSZRJFAPSA-N 400.925 4.679 0 50 HJAA COc1cc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2)ccc1OC(C)=O 802320 ANEUKQFQYNGMMI-UHFFFAOYSA-N 402.406 4.681 0 50 HJAA COc1ccc(-c2cc3ccc(OC(=O)c4cccc(OC)c4)cc3oc2=O)cc1 1076766 UNGVAAPHUCTHQN-UHFFFAOYSA-N 402.402 4.696 0 50 HJAA biogenic O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 2575668 BESSJJJDKGERSD-OAHLLOKOSA-N 407.491 4.673 0 50 HJAA Cn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1ccccc1Cl 2840615 MPUMJDFXDBKLQI-UHFFFAOYSA-N 422.735 4.873 0 50 HJAA COc1cccc(OC[C@@H]2CCCN(Cc3nc(-c4cccc(Cl)c4)no3)C2)c1 11816109 GWIIGJCQAJEFMZ-MRXNPFEDSA-N 413.905 4.690 0 50 HJAA COc1cc(-c2ccc(SC)cc2)cc2c1OCCN(C(=O)c1cccnc1)C2 20327435 RGHSMVVIYKWUDC-UHFFFAOYSA-N 406.507 4.514 0 50 HJAA CCCCn1c(=O)c(C(=O)Nc2nc3ccc(F)cc3s2)c(O)c2ccccc21 100658451 TXVFYXIIVSHGBJ-UHFFFAOYSA-N 411.458 4.508 0 50 HJAA Cc1cc(=NC(=O)N[C@@H](C)c2ccc(F)c3ccccc23)[nH]n1Cc1ccccc1 1875337027 PFZJPABGAVMRLB-KRWDZBQOSA-N 402.473 4.837 0 50 HJAA C[C@H](NC(=O)c1cnn(C)c1Cc1ccccc1)c1cn(C)c2cc(Cl)ccc12 2325825043 BAWCCIDDESSLNG-HNNXBMFYSA-N 406.917 4.647 0 50 HJAA Cc1cc(C)cc([C@H](NC(=O)C[C@H](c2ccc(Cl)cc2)C(F)(F)F)C(=O)O)c1 2325877605 VQAWWUANGVNTEA-AEFFLSMTSA-N 413.823 4.935 0 50 HJAA O=C1CCC[C@H]2[C@@H]3C[C@@H](CN(c4ccc5ccccc5n4)C3)[C@H](Cc3ccccc3)N12 2356156256 YXAQNJDXJKRDNJ-NJRQHTIISA-N 411.549 4.683 0 50 HJAA O=C(O)c1cccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c1 630045 DXQZHIYVTJJTHT-UHFFFAOYSA-N 405.020 4.799 0 50 HJAA CCOc1ccc(NC2=C(Cl)C(=O)N(c3cccc(Cl)c3Cl)C2=O)cc1 645408 IJBNKXPQQKAQED-UHFFFAOYSA-N 411.672 4.828 0 50 HJAA COc1ccc(OCC(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2C)cc1 1110486 JGBOTKRVPBZCFW-UHFFFAOYSA-N 404.466 4.582 0 50 HJAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1cccc(C)c1 1141898 KUPILNGSXZJJFM-UHFFFAOYSA-N 416.934 4.666 0 50 HJAA COC(=O)c1cccc(NC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)c1 1142377 SROPSNHUVWGEBH-UHFFFAOYSA-N 412.445 4.949 0 50 HJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)C2CCCCC2)cc1 1171973 BTCROSMMMSQDDL-UHFFFAOYSA-N 414.571 4.574 0 50 HJAA COc1ccc(NC(=O)N2CCC[C@@H](C(=O)c3ccccc3SC)C2)cc1OC 11999356 DQSSHPCCIQJTHV-OAHLLOKOSA-N 414.527 4.553 0 50 HJAA CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@H](CNC(=O)c2ccccc2F)C3)c1 14993486 IJFXKVWVKYVGPK-SFHVURJKSA-N 421.443 4.876 0 50 HJAA Cc1ncc(CN(C)C[C@H]2CCCN(CCc3cccc(C(F)(F)F)c3)C2)s1 15061777 AYHOYFXBPZQWHL-GOSISDBHSA-N 411.537 4.857 0 50 HJAA CCN(Cc1cn(CC)nc1C)C(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 20616308 FMHFSLZANYUDFW-UHFFFAOYSA-N 407.543 4.583 0 50 HJAA CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)[C@H]1CCN(Cc2ccccc2)C1 44127045 WKOAMSSNOQWQQY-XZOQPEGZSA-N 410.558 4.619 0 50 HJAA COc1ccc([C@H](NCC(=O)N2N=C(c3ccco3)C[C@@H]2c2ccco2)C(C)C)cc1 215988750 OZIYFPDKMGNJMY-HYBUGGRVSA-N 421.497 4.546 0 50 HJAA CCCc1ccc(C(=O)CCC(=O)Nc2ccccc2S[C@H]2CCN(C)C2=O)cc1 253425997 KNQOFNNFXXKILY-QFIPXVFZSA-N 424.566 4.564 0 50 HJAA Cc1cccc(NC(=O)Cn2nc(-c3ccc(Cl)cc3)c3ccccc3c2=O)c1 1124339 GRJGGPXTVREEGV-UHFFFAOYSA-N 403.869 4.664 0 50 HJAA CCOc1ccc(-c2csc(NC(=O)[C@@H]3CC(=O)N(c4ccc(C)cc4)C3)n2)cc1 4811092 BCSMAWWWPIDSEA-QGZVFWFLSA-N 421.522 4.509 0 50 HJAA CC(C)OC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 5727285 HYEXJGHCCCQSNE-HOTGVXAUSA-N 413.495 4.586 0 50 HJAA COc1ccc(CCNc2ncnc3sc(C(=O)N4CCCCCC4)c(C)c23)cc1 11964601 JYFOTEJEUJJQNR-UHFFFAOYSA-N 424.570 4.679 0 50 HJAA O=C1COc2ccc(Cl)cc2N1c1c(-c2ccccc2)c2ccccc2[nH]c1=O 15019433 HWCSAEQYYWQWFT-UHFFFAOYSA-N 402.837 4.906 0 50 HJAA Cc1cc(C)cc(OCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 20231988 YNELGIIVRLSCNX-UHFFFAOYSA-N 414.549 4.616 0 50 HJAA CSc1ccccc1C(=O)[C@@H]1CCCN(C(=O)c2nc(-c3ccccc3)[nH]c2C)C1 20996013 OGBSPGSJPAYZEM-GOSISDBHSA-N 419.550 4.842 0 50 HJAA O=C(c1cnn2c(C(F)F)cc(C3CC3)nc12)N1CCC[C@@H]1c1cccc(F)c1 35476364 GKCOYYCXZSZFJI-QGZVFWFLSA-N 400.404 4.661 0 50 HJAA CCCc1cc(O)ccc1OCCCCN1CCN(Cc2ccc(Cl)cc2)CC1 45068973 LWPBTPYFCTYPIR-UHFFFAOYSA-N 416.993 4.975 0 50 HJAA CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)Nc4cc(Cl)ccc4C)c3)C(=O)[C@@H]21 101875558 LTYWCVNBSFTFAT-DZLUEKEQSA-N 420.896 4.602 0 50 HJAA O=C(Nc1ccc(Oc2cccc(Cl)c2)cc1)[C@H]1[C@H]2C=C[C@@H]([C@H]3C[C@H]32)[C@H]1C(=O)O 169619109 GTXOYGYFQVPDTR-LEZSPFLNSA-N 409.869 4.840 0 50 HJAA Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N1CC[C@H](c2cccc(F)c2)C1 225548699 REYPJKUCAKARPH-HNNXBMFYSA-N 401.844 4.742 0 50 HJAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C 257357017 LOJPGRHPJBGMMF-ZMVLTLAASA-N 404.591 4.775 0 50 HJAA O=C(NC[C@@H](O)c1cccc(F)c1)c1ccccc1-c1ccc(C(F)(F)F)cc1 921085278 KQAFUZBGWMIWQO-HXUWFJFHSA-N 403.375 4.975 0 50 HJAA CCCn1cc(C(=O)N2CCC(c3cc(-c4ccccc4Cl)n[nH]3)CC2)c(C)n1 952975816 LZVBWUCVEJGLJO-UHFFFAOYSA-N 411.937 4.665 0 50 HJAA CCOc1ccc(Br)cc1S(=O)(=O)Oc1cccc2ccccc12 1875253677 RQWWGKPWDAETQC-UHFFFAOYSA-N 407.285 4.769 0 50 HJAA COC(=O)c1c(C)oc2cc(Br)c(OC(=O)c3ccccc3C)cc12 623934 JEWRGNZBFGLVQH-UHFFFAOYSA-N 403.228 4.818 0 50 HJAA biogenic CC(C)COC(=O)c1ccc(NC(=O)c2cc(Cl)c(Cl)cc2C(=O)O)cc1 824806 PFVSNCDODQSACT-UHFFFAOYSA-N 410.253 4.757 0 50 HJAA O=C(NC(=S)N(Cc1ccccc1)C[C@@H]1OCCc2ccccc21)c1ccccc1 1060893 DETUDQOSMOYCRU-QHCPKHFHSA-N 416.546 4.518 0 50 HJAA CCOc1ccc(C(=O)NC(=S)Nc2cc(C)cc(C)c2)cc1Br 1152272 NXHYTYQPNFXAEP-UHFFFAOYSA-N 407.333 4.591 0 50 HJAA Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(Br)cc1)SCC(=O)N2 1175291 OHXOOGVJSGASEJ-SFHVURJKSA-N 414.328 4.718 0 50 HJAA O=C(NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1)c1ccc(Cl)cc1 1213233 OJWSKVFTQMSCDI-UHFFFAOYSA-N 408.870 4.670 0 50 HJAA O=C(Nc1ccc(F)cc1)Nc1nnc(COc2ccc(Br)cc2)s1 1308059 RZWUHZJKSPGVLD-UHFFFAOYSA-N 423.267 4.663 0 50 HJAA Cc1c(Br)c(Br)c(O)c(Br)c1Br 2528072 OMVMKSWFUQZIFD-UHFFFAOYSA-N 423.724 4.751 0 50 HJAA in-vitro COc1ccc(C(=O)NCCSCc2ccc(Cl)cc2Cl)cc1OC 2986390 DUUGPBCJMMDRBX-UHFFFAOYSA-N 400.327 4.674 0 50 HJAA CN(C[C@@H]1CCCN(CCc2ccc(Cl)cc2)C1)C(=O)c1c[nH]c2ccccc12 11661530 GHYWZYDPBVMRSN-IBGZPJMESA-N 409.961 4.848 0 50 HJAA O=C(CC[C@@H]1CCCN(Cc2cccc(-n3cccn3)c2)C1)Nc1ccccc1F 12298078 LYUZXKUTGHZMPM-IBGZPJMESA-N 406.505 4.642 0 50 HJAA CN(C[C@H]1CCCN(CCc2ccc(F)cc2)C1)C(=O)c1cc(-c2ccccc2)no1 12385637 WZWZJEGZHXCSNU-HXUWFJFHSA-N 421.516 4.507 0 50 HJAA COc1ccc(CN(C)C(C)C)cc1OC1CCN(C(=O)c2ccc(C)cc2)CC1 12451478 ONSQVSIZHZECJQ-UHFFFAOYSA-N 410.558 4.527 0 50 HJAA COc1ccc(CN2CC[C@@H](N(C)CC34CC5CC(CC(C5)C3)C4)CCC2=O)cc1 12453598 KVERCLHIURHGKV-JHLQHZFVSA-N 410.602 4.725 0 50 HJAA Cc1cc(=O)oc2cc(NC(=S)Nc3ccc(CN4CCCCC4)cc3)ccc12 13330330 DTMNFWCOFOVDIV-UHFFFAOYSA-N 407.539 4.896 0 50 HJAA O=C(NCc1ccc(Cl)s1)c1cc(COc2cccc(C(F)(F)F)c2)on1 15073938 YUQMODHNGZYICT-UHFFFAOYSA-N 416.808 4.917 0 50 HJAA COc1cccc(-c2nc(CN(C)[C@H](C)c3ccc4c(c3)OCCO4)c(C)o2)c1OC 19839174 MMORXGKOSILCDL-OAHLLOKOSA-N 424.497 4.631 0 50 HJAA O[C@@H](CN1CCN(c2cccc(Cl)c2)CC1)Cn1c2ccccc2c2ccccc21 19865611 SIOITYYNMBHSOZ-NRFANRHFSA-N 419.956 4.631 0 50 HJAA CCOC(=O)Cn1nc(C2CC2)c2c(C(F)(F)F)cc(-c3ccc(C)cc3)nc21 20604542 COJPJZITBDLFIP-UHFFFAOYSA-N 403.404 4.866 0 50 HJAA Cc1csc(N2CCC[C@@H](C(=O)N[C@H](C)c3ccc(-c4ccncc4)cc3)C2)n1 1875261467 WJFBVYYEBOEYIV-DYESRHJHSA-N 406.555 4.607 0 50 HJAA CC(C)[C@@H]1CCc2sc(C(=O)NCc3cccc(CN4CCCC4=O)c3)cc2C1 1875310783 CDHGVXBBYWGUEH-LJQANCHMSA-N 410.583 4.561 0 50 HJAA CC[C@@H](NC(=O)c1cc2cc(Br)cc(C)c2[nH]1)[C@@H](O)c1ccccc1F 2325850688 FMZUOFZWRPKUSX-APWZRJJASA-N 419.294 4.620 0 50 HJAA O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1cccc(C(F)(F)F)c1 679987 LWRSBQAPDIOTNC-UHFFFAOYSA-N 423.394 4.721 0 50 HJAA CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]12 1213311 AJJFVMRRTVLRFE-MSVKLTOBSA-N 421.496 4.850 0 50 HJAA COc1ccc(-c2ccc(OCCCCN3C(=O)c4ccccc4C3=O)cc2)cc1 3130691 WRPDJWHLIYVXMZ-UHFFFAOYSA-N 401.462 4.817 0 50 HJAA CCn1c(CN(C)C[C@@H]2CCCN(CCc3ccccc3F)C2)nc2ccccc21 11663385 DNLBTQCOIICAPP-FQEVSTJZSA-N 408.565 4.582 0 50 HJAA COc1ccc(-n2ccc(-c3sc(NCc4cccc5c4OCO5)nc3C)n2)cc1 11815129 PKKVHPXVDKAQJY-UHFFFAOYSA-N 420.494 4.654 0 50 HJAA Cc1nc(N2CCC[C@@H](NCc3cc(F)ccc3F)CC2)nc2ccc(F)cc12 12035413 GMEYYHQWOOAENJ-GOSISDBHSA-N 400.448 4.504 0 50 HJAA O=C(CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)NCc1ccsc1 12466768 IERXOKYQBTZXJH-UHFFFAOYSA-N 401.919 4.504 0 50 HJAA O=C(CCC1CCN(Cc2cccn2-c2ncccn2)CC1)Nc1ccccc1Cl 12587674 FHNCXARNRRACLB-UHFFFAOYSA-N 423.948 4.552 0 50 HJAA COc1ccc2cc(C(=O)[C@H]3CCCN(Cc4cccc5nccnc45)C3)ccc2c1 14962146 GMWSNZLDRTWYGL-QFIPXVFZSA-N 411.505 4.887 0 50 HJAA Cc1ccc2nc(OCc3ccccc3Cl)c(CNCCc3cnn(C)c3)cc2c1 20995443 PLTYLVDLSKIKGW-UHFFFAOYSA-N 420.944 4.841 0 50 HJAA Fc1ccc(CN2CCC[C@@]3(CCN(Cc4nc5c(s4)CCCC5)C3)C2)cc1F 39388312 XBHREBUZVRBXPD-HSZRJFAPSA-N 417.569 4.788 0 50 HJAA COc1ccc(C(=O)N2CCC[C@H]2c2nc(-c3ccccc3Cl)no2)cc1F 169754565 MPHZYJFPAHWOPL-INIZCTEOSA-N 401.825 4.515 0 50 HJAA COC(=O)[C@H](NC(=O)[C@@H]1C[C@H]1c1cc(Cl)cc(Cl)c1)[C@H](C)c1ccccc1 247971595 DMRRQZOCACEOCW-YJQAKTFBSA-N 406.309 4.558 0 50 HJAA Cc1cc(=O)c(O)c(-c2nc(-c3ccc4c(c3)CCCN4C)[nH]c2-c2ccccc2)o1 1776111737 NUFXKAKJCAUIRI-UHFFFAOYSA-N 413.477 4.760 0 50 HJAA CN(CC(=O)NCCc1cccc(Cl)c1)[C@@H](c1ccccc1)c1ccc(F)cc1 2325725403 GNKYHACSYCNGSD-DEOSSOPVSA-N 410.920 4.859 0 50 HJAA CC(C)(CNC(=O)c1cc(O)nc(Cl)c1)Sc1ccc(Br)cc1 2325734963 SKINGNAFVRDHMN-UHFFFAOYSA-N 415.740 4.504 0 50 HJAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc2c(c1)OCCO2 715233 FXGPDBWPRNXHTJ-UHFFFAOYSA-N 409.463 4.615 0 50 HJAA O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccncc2)nc2c(Cl)cccc12 1073867 PVIQOBALTQPQQN-UHFFFAOYSA-N 417.852 4.609 0 50 HJAA CC(C)Oc1cccc(C(=O)Nc2ccc(I)cc2Cl)c1 1154547 AVQBSTXELQYFAH-UHFFFAOYSA-N 415.658 4.984 0 50 HJAA O=C(Nc1cccc(O)c1)/C(=C\c1cccc2ccccc12)NC(=O)c1ccccc1 4974211 SGVVPEKOYANVEC-LFVJCYFKSA-N 408.457 4.955 0 50 HJAA O=C(CCC1CCN(C/C=C/c2ccc(F)cc2)CC1)Nc1ccc2c(c1)OCCO2 12302377 LKJDKSFNDDSJSA-OWOJBTEDSA-N 424.516 4.741 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3)cc2CN(C)CCC2CCOCC2)c(F)c1 12597857 WEKBBXVAQHELNR-UHFFFAOYSA-N 423.532 4.936 0 50 HJAA COc1cc(-c2cc(C)c3cccc(OC)c3n2)cc2c1OCCN(C(=O)C(C)C)C2 14993705 HCMBELQDDNGCHP-UHFFFAOYSA-N 420.509 4.604 0 50 HJAA CSc1ccc(C(=O)[C@@H]2CCCN(C(=O)c3nc(-c4ccccc4)[nH]c3C)C2)cc1 20599614 WSZHINYTAZLRRP-LJQANCHMSA-N 419.550 4.842 0 50 HJAA COc1cc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc(CO)o2)ccc1F 71707761 HWDLNRXDAUOHNO-XMMPIXPASA-N 406.457 4.549 0 50 HJAA O=C1/C(=C\NC2CCCCCCC2)c2ccccc2C(=O)N1c1ccc(Cl)cn1 109356740 ZYUDKWMGDICXEQ-HKWRFOASSA-N 409.917 4.965 0 50 HJAA COc1cc(OC)cc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccccc3OC)C2)c1 170615658 ZSZHKBQYGXDRQL-HXUWFJFHSA-N 422.506 4.765 0 50 HJAA CC(C)c1cc(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)n(-c2ccccc2)n1 170625256 BYBSHVFDLBAUDY-UHFFFAOYSA-N 423.944 4.773 0 50 HJAA Cc1nc([C@@H](C)N2CCC[C@](O)(c3ccccc3)CC2)oc1-c1ccc(Cl)cc1 241383461 MVMCQKXKAMRFEU-HOYKHHGWSA-N 410.945 5.738 0 50 HJAA COc1cc(CNc2nc(C)c(-c3ccn(-c4ccccc4)n3)s2)cc2c1OCO2 299771842 ZAOGKWNFABCVOZ-UHFFFAOYSA-N 420.494 4.654 0 50 HJAA O=C(OCC1c2ccccc2-c2ccccc21)N1CCC[C@@](C(=O)O)(C(F)(F)F)C1 1772716649 LWTJEXVBOXOLHS-OAQYLSRUSA-N 419.399 4.665 0 50 HJAA CCc1csc(-n2cc(C(=O)N(C)[C@@H](C)c3cccc(-c4ccncc4)c3)cn2)n1 1875254371 JRVFHUORBQVGNT-INIZCTEOSA-N 417.538 4.786 0 50 HJAA Cc1ccc(C)c([C@H](C(=O)N[C@H](Cc2ccccc2)[C@H](O)C(F)(F)F)C(C)C)c1 1875346078 RRMNMDVCYGUUJN-NJYVYQBISA-N 407.476 4.694 0 50 HJAA CC(C)N1C(=O)N(c2cncc3ccccc23)C(=O)[C@H]1c1ccc(Br)cc1 1875360080 YJHFCSLPOWBEID-LJQANCHMSA-N 424.298 4.916 0 50 HJAA O=C1Cc2cc(NC(=O)c3cc(-c4ccccc4)nc4onc(C5CC5)c34)ccc2N1 2325729648 KWQINXRYQPOOMK-UHFFFAOYSA-N 410.433 4.514 0 50 HJAA O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)Nc1ccc(F)cc1 863708 JKMQGPBPQLKMCD-UHFFFAOYSA-N 418.497 4.728 0 50 HJAA COc1ccc([C@H](CCN2C(=O)c3ccccc3C2=O)[C@@H]2CCOC(C)(C)C2)cc1 892511 CSELFABKMWUWRS-QUCCMNQESA-N 407.510 4.670 0 50 HJAA O=C(COc1cc(Cl)ccc1Cl)Oc1ccc2c3c(c(=O)oc2c1)CCC3 943435 VSIUBAHUDNUJMO-UHFFFAOYSA-N 405.233 4.573 0 50 HJAA Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Cl)cc2Cl)cc1 1144214 WPYDRUOMMPWQGC-UHFFFAOYSA-N 407.326 4.922 0 50 HJAA Cc1ccc(CN(c2ccc(C(=O)Nc3cccc(C)c3)cc2)S(C)(=O)=O)cc1 1150454 AXTKZVLRVDMHFS-UHFFFAOYSA-N 408.523 4.522 0 50 HJAA Brc1ccc2nc(-n3nc4ccccc4n3)nc(-c3ccccc3)c2c1 1187393 RWFFZQZFHNBBJR-UHFFFAOYSA-N 402.255 4.793 0 50 HJAA CC[C@@H](C)[C@@H](NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)C(=O)OC 1234045 BJFOGQBTVRPTEZ-OXQOHEQNSA-N 411.608 4.923 0 50 HJAA O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1ccco1)c1ccc(Cl)cc1 3461578 OYWGYVDFICLTAO-UHFFFAOYSA-N 422.868 4.656 0 50 HJAA COc1ccc(OC)c([C@@H]2CC(=O)c3c([nH]c(C(=O)O[C@H]4CCC[C@H]4C)c3C)C2)c1 4134280 KBFNCLYMPJJHTQ-AFBRZQFHSA-N 411.498 4.598 0 50 HJAA Cc1ccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)cc1NC(=O)c1ccc(Cl)cc1 4821100 ZOISKPLTSQOPMV-ZWKOTPCHSA-N 414.889 4.730 0 50 HJAA CC(C)CNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2 5013636 ZPXDLVQNDXZTEY-FOWTUZBSSA-N 420.534 4.712 0 50 HJAA S=C(Nc1ccc2c(c1)OCCO2)Nc1ccn(Cc2cccc3ccccc23)n1 6403002 NDLAWRMHRNRESF-UHFFFAOYSA-N 416.506 4.665 0 50 HJAA CSc1nnc2c(n1)O[C@H]([C@@H]1CC=C(C)CC1)Nc1ccc(Br)cc1-2 8452716 XEVOKVAMDQKPEH-BDJLRTHQSA-N 419.348 4.900 0 50 HJAA Cc1cccc(-c2cccc(C(=O)NC[C@@H]3Cc4cccc(-c5cncnc5)c4O3)c2)c1 11880534 RZLIDOPBOMCANS-DEOSSOPVSA-N 421.500 4.853 0 50 HJAA CCc1noc(C)c1C(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cccc(C)n1 12319854 FAHVWZVJSWEDBU-QHCPKHFHSA-N 400.482 4.518 0 50 HJAA c1cnn(-c2ccc(CN(CC3CCN(C4CCCC4)CC3)C[C@H]3CCCO3)cc2)c1 12577740 PFAVTUIQDGPDEJ-AREMUKBSSA-N 422.617 4.508 0 50 HJAA CC[C@@H](C(=O)Nc1cc(C)cc(C)c1)n1ccc(C(=O)Nc2cc(C)cc(C)c2)n1 20617437 NELLOXYROBLQOO-QFIPXVFZSA-N 404.514 4.959 0 50 HJAA COc1cccc([C@@H](NC(=O)c2ccnc(SC(C)(C)C)c2)c2ccccn2)c1 225386600 FQWNAOMHEHZJAG-OAQYLSRUSA-N 407.539 4.895 0 50 HJAA COc1ccc(-c2noc([C@@H](NC(=O)c3ccc(OC)c(Cl)c3)C(C)C)n2)cc1 238937440 VKQUSYDQBTWYEE-SFHVURJKSA-N 415.877 4.534 0 50 HJAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3C(=O)C[C@@]4(C)[C@H](CC[C@H]4[C@@H](C)OC(C)=O)[C@@H]3CC[C@@H]2C1 257350532 YFQHKGUJGTVODY-SUSDZCDRSA-N 418.574 4.708 0 50 HJAA CN(C)C[C@@H]1OCCN(C(=O)c2cccc3c(Cl)cccc23)[C@H]1c1ccccc1 1857720979 SUPNZXZAKHIIFM-GOTSBHOMSA-N 408.929 4.637 0 50 HJAA CCC(CC)n1nc(COC(C)C)nc1-c1ccc(N2C[C@H](C)O[C@H](C)C2)cc1 1875349410 WGBMJUZVYDMYQQ-HDICACEKSA-N 400.567 4.845 0 50 HJAA CCNC(=O)Cc1ccc(NC(=O)N2CC[C@H](Cc3ccc(C(C)C)cc3)C2)cc1 2325737069 KYLWGXZGTASMPI-OAQYLSRUSA-N 407.558 4.585 0 50 HJAA C[C@@H](Nc1noc(-c2ccc(Cl)cc2)c1C(=O)O)c1nncn1C1CCCC1 2356134608 ULHUAHJUEVDJPE-LLVKDONJSA-N 401.854 4.573 0 50 HJAA COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)c(Cl)c1Cl 628151 OSOYHMGEWQLWJZ-UHFFFAOYSA-N 411.104 4.565 0 50 HJAA CC(C)OC(=O)c1c(NC(=O)c2ccnn2C)sc2c1CC[C@H](c1ccccc1)C2 648090 KUVHMFKQZIUVPW-INIZCTEOSA-N 423.538 4.572 0 50 HJAA O=C(Nc1ccc(Cl)cc1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 827096 MSDAWFCZKULMBB-UHFFFAOYSA-N 406.751 4.914 0 50 HJAA COC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1cccc2ccccc12 1115100 QKXWOGVZKKOSQM-UYRXBGFRSA-N 410.267 4.546 0 50 HJAA Cc1ccccc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)n1C 1134819 QBYJIGIMMKZFTK-UHFFFAOYSA-N 407.326 4.828 0 50 HJAA CC(C)CCOc1ccc(CN2C(=O)C(=O)c3cc(Br)ccc32)cc1 2862214 KIWATCJHCLYKOD-UHFFFAOYSA-N 402.288 4.604 0 50 HJAA COc1cc(C)ccc1OCCOCCOc1cc(C)c(C)cc1Br 2985027 GRDHRQZNTBOKRT-UHFFFAOYSA-N 409.320 4.857 0 50 HJAA CC[C@H](C)CC(=O)NCc1nc(-c2ccccc2NC(=O)Cc2ccccc2)oc1C 12100220 RYRKAHUEZQNHQS-KRWDZBQOSA-N 419.525 4.884 0 50 HJAA O=C(Nc1ccc(Oc2ccccc2)nc1)C1CCN(C2Cc3ccccc3C2)CC1 12319995 JDEKMUVYIFOTHX-UHFFFAOYSA-N 413.521 4.692 0 50 HJAA Cc1cccc(C(=O)Nc2ccc(Nc3ccc(-n4nc(C)c(C)c4C)nn3)cc2)c1 13009731 NGTBSDDVLYZYEA-UHFFFAOYSA-N 412.497 4.892 0 50 HJAA COc1ccccc1CNC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 17089122 QTMMRZAMRCYZMD-UHFFFAOYSA-N 412.445 4.569 0 50 HJAA C[C@H]1CCc2c(sc3nc(S)n(-c4cc(Cl)c(O)c(Cl)c4)c(=O)c23)C1 17089501 XIOSJCCYWGFQAB-ZETCQYMHSA-N 413.351 4.873 0 50 HJAA O=C(Nc1ccc(Cl)cc1Cl)c1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1 100583553 PADIRUXHBCODMK-HZPDHXFCSA-N 415.276 4.701 0 50 HJAA Cc1ccc(-c2cc(N3CCCN(C(=O)c4ccc(Cl)cc4)CC3)[nH]n2)cc1C 169755643 PMGAYZNHWBHWMN-UHFFFAOYSA-N 408.933 4.699 0 50 HJAA COc1cccc(N[C@H](CNC(=O)[C@H]2C[C@H]2c2ccccc2F)c2ccccc2)c1 240321570 FAKVRPOMLUOVKX-WPFOTENUSA-N 404.485 4.907 0 50 HJAA C[C@@H](C(=O)N1CC=C(c2c[nH]c3ncccc23)CC1)c1cccc(Br)c1 461794499 HAASTWOQFUXRNG-CQSZACIVSA-N 410.315 4.745 0 50 HJAA CNCc1ccc(NC(=O)N2CC3(CCCC3)c3cc4c(cc3[C@H]2C)OCCO4)cc1 1875341115 GTONPWIYJOEQAE-QGZVFWFLSA-N 421.541 4.598 0 50 HJAA Cc1ccc(NC(=O)CSCC(=O)OCc2ccc(Oc3cccnc3)cc2)cc1 2325719731 BXCJKPHNAJQDRI-UHFFFAOYSA-N 422.506 4.597 0 50 HJAA C[C@H](CC1CCOCC1)Nc1nc(-c2cnccn2)nc2sc3c(c12)CCCC3 2325725114 JFCXRILYLWBARR-CQSZACIVSA-N 409.559 4.644 0 50 HJAA Clc1cccc2c1CCN(c1nc3ccccc3c(=NCc3ccccc3)[nH]1)C2 2325866617 RUYRFWDXTNLIBF-UHFFFAOYSA-N 400.913 4.880 0 50 HJAA Fc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=N3)cc1 2247551 GWPOHHYTADEDPK-XZOQPEGZSA-N 414.415 4.769 0 50 HJAA CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2oc3ccccc3c2C)cc1 2995010 OPYYZGPHMNNEMO-UHFFFAOYSA-N 410.495 4.825 0 50 HJAA Clc1ccc(C2=NN3C(=NC2)SN=C3c2cccc(Br)c2)cc1 4528532 ARLRDYRZBUPZTQ-UHFFFAOYSA-N 405.708 4.587 0 50 HJAA Cc1nonc1C(=O)N(Cc1cccc(OCCc2cccs2)c1)C1CCCC1 12281993 FVZYJPXLWSKUCA-UHFFFAOYSA-N 411.527 4.646 0 50 HJAA CC[C@@H](C)NC(=O)c1cc(NC(=O)C(C)C)cc2nc(C)n(Cc3ccccc3)c12 14888246 ZKOUOKYDXPUVHT-MRXNPFEDSA-N 406.530 4.516 0 50 HJAA N#C[C@@H](C(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1nc(=O)c2ccccc2[nH]1 138028051 BBPAMGXBFUMCFG-HNNXBMFYSA-N 423.350 4.692 0 50 HJAA CC[C@H](C)NC(=O)c1ccc(NC(=O)c2ccc(-n3cnc4ccccc43)cc2)cc1 303035546 UYOLNXLYUILJON-KRWDZBQOSA-N 412.493 4.806 0 50 HJAA Cc1ccc(CN(CC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)cc1 725240421 DRCYNZUJQWSHIN-UHFFFAOYSA-N 401.462 4.831 0 50 HJAA COc1ccc(C(=O)Nc2cccc(C(=O)c3ccccc3)c2)c(OCC2CC2)c1 1357960724 YGZOGTMLQYBMGF-UHFFFAOYSA-N 401.462 4.967 0 50 HJAA CC(C)c1cc(S(=O)(=O)NCC2C[C@@H]3CCC[C@H]3C2)ccc1Br 1875357555 LLKIFLMDSFSZIO-GJZGRUSLSA-N 400.382 4.677 0 50 HJAA O=C(CCc1ccc(Cl)cc1Cl)Nc1cccc(OCCn2ccnc2)c1 2325707871 VFRFLTQEPLIMBE-UHFFFAOYSA-N 404.297 4.840 0 50 HJAA CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2cccc3ccccc23)NC(=S)N1 799832 QQCYEYXATFZQOK-FQEVSTJZSA-N 407.926 4.925 0 50 HJAA CCOc1cc(C(=S)N2CCOCC2)ccc1OCc1cccc2ccccc12 915124 USRBARXRTQIDRX-UHFFFAOYSA-N 407.535 4.825 0 50 HJAA CCOc1ccc(-c2nc3n(n2)C(=O)C[C@H](c2ccc(F)cc2)S3)cc1OCC 952717 VVFPGWPRMUYCCW-GOSISDBHSA-N 413.474 4.759 0 50 HJAA CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)cc(C)c2cc1Cl 1787963 YGGFYRCZFMDULE-BBATYDOGSA-N 423.893 4.600 0 50 HJAA O=C(Nc1ccc2c(c1)OCO2)c1ccc(O[C@@H](F)C(F)(F)C(F)(F)F)cc1 4783977 KQTFBFXOTWQVAN-OAHLLOKOSA-N 407.266 4.540 0 50 HJAA O=C(c1cccs1)N(Cc1ccc(OCCc2ccccn2)cc1)C[C@H]1CCCO1 12152966 GQPKTCXPVKQJAM-JOCHJYFZSA-N 422.550 4.586 0 50 HJAA O=C(c1cc(COc2ccc3c(c2)CCCC3)on1)N1CCCC[C@@H]1c1nccs1 12702544 HBHCESCIGOYYMG-OAQYLSRUSA-N 423.538 4.956 0 50 HJAA COc1cccc(-c2ccc(NC(=O)[C@H]3CCCN(C(=O)C4=CCCC4)C3)cc2)c1 12719034 MNNZEMPDJOAYER-NRFANRHFSA-N 404.510 4.650 0 50 HJAA CN(C[C@H]1CCCN(CCc2ccc(F)cc2)C1)C(=O)c1csc2c1CCCC2 15080771 PYEMRXJNKALSIG-LJQANCHMSA-N 414.590 4.793 0 50 HJAA COc1ccc(-c2cn3c(C(=O)NCc4ccc(C)s4)csc3n2)cc1F 39387829 KOTKCTARZJIGMB-UHFFFAOYSA-N 401.488 4.510 0 50 HJAA CCc1csc([C@@H]2CCCN(c3ccc(-c4nnc(Br)o4)cc3)C2)n1 170606588 IPNKBKYYMWRMPK-CYBMUJFWSA-N 419.348 4.902 0 50 HJAA COc1cc(OC)cc(C2=NN(C(C)=O)[C@@H](c3ccc(OC)c4ccccc34)C2)c1 170618916 FIFQRWLTFHVERC-HSZRJFAPSA-N 404.466 4.563 0 50 HJAA CC(C)(O)c1nnc(NCc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)o1 225568922 UYDONZYOKZEUOG-UHFFFAOYSA-N 408.285 4.795 0 50 HJAA C[C@@H](c1ccccc1)c1cc([C@H](C)c2ccccc2)c(O)c([C@H](C)c2ccccc2)c1 238808812 BYLSIPUARIZAHZ-YTFSRNRJSA-N 406.569 7.848 0 50 HJAA COc1ccc(CCN=c2cc(-c3ccccc3)oc3cc(C)cc(C)c23)cc1OC 238937217 UIQWWDHEPKQZHK-UHFFFAOYSA-N 413.517 5.877 0 50 HJAA Cc1cc2nc(N3C[C@H]4CC[C@H]3[C@H]3CN(Cc5ccccc5)C[C@@H]43)c3ccccc3n2n1 849121008 HRYARKIOJSNQLX-KAMZKSLDSA-N 423.564 4.538 0 50 HJAA O=C(NC[C@H](c1cccc(O)c1)N1CCCC1)c1c[nH]cc1-c1ccc(Cl)s1 1875263673 KBNWNGHRNXYMSK-GOSISDBHSA-N 415.946 4.669 0 50 HJAA CC[C@H](C)n1ncc(N2C(=O)[C@H](c3cc(Cl)cc(Cl)c3)N(CC)C2=O)c1C 2325722919 SMPMWUSWDVGXKX-GTNSWQLSSA-N 409.317 4.999 0 50 HJAA C[C@]1(c2c(F)cccc2F)C[C@H]1NC(=O)/C=C/c1ccc(OCc2cccnc2)cc1 2325736234 IMNAWYKBWBCEIK-UCWOOGHDSA-N 420.459 4.798 0 50 HJAA CC(=O)c1ccc(N2CCN(C(=O)c3cc(C)c(-c4ccccc4)s3)CC2)cc1 1056213 PNRFIGWMUIJMOM-UHFFFAOYSA-N 404.535 4.889 0 50 HJAA COc1cc(-c2nnc3sc(-c4ccc(C(C)(C)C)cc4)nn23)cc(OC)c1OC 2427643 PLMXHQBUQFAXPF-UHFFFAOYSA-N 424.526 4.843 0 50 HJAA CC(C)(C)[C@H]1CCc2c(sc3ncn4nc(-c5ccnn5C(F)F)nc4c23)C1 2796732 QVUYYHJCEWLCRO-JTQLQIEISA-N 402.474 4.749 0 50 HJAA CCN(CC)CCS[C@@H](C(=O)OCc1ccc(OC)c(OC)c1)c1ccccc1 4578866 YFDAFMIHQVLXQC-JOCHJYFZSA-N 417.571 4.563 0 50 HJAA O=C(NCC1(c2ccccc2)CCCC1)[C@@H]1CC12CCN(Cc1cccc(O)c1)CC2 11872649 CGHYMGRVIVMGMR-DEOSSOPVSA-N 418.581 4.623 0 50 HJAA COc1ccccc1/C=C/[C@@H]1C[C@H]2CN(Cc3cccc(Cl)c3)C(=O)[C@]23CCCN13 12586976 RCJFQPFJGXIEIA-BCDMVZSVSA-N 422.956 4.627 0 50 HJAA COc1ccc(C(=O)NC2CC2)cc1OC1CCN(CC[C@@H](C)c2ccccc2)CC1 14974310 GEQRCUDGLKETIY-LJQANCHMSA-N 422.569 4.624 0 50 HJAA O=C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CCN1Cc1ccccc1Cl 14986074 FDTYWLVNEJPVEO-UHFFFAOYSA-N 418.924 4.882 0 50 HJAA CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1 40899447 BPQMGSKTAYIVFO-UHFFFAOYSA-N 421.305 4.711 0 50 HJAA biogenic,fda COc1cccc(C(=O)N2CC[C@H]3[C@@H](CCCN3CC[C@H](C)c3ccccc3)C2)c1 43630961 KMNXLVGJBOAVEA-OPHFCASCSA-N 406.570 4.816 0 50 HJAA Cc1c(Cl)cccc1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O 1124216 PGZUYTOZDNSOMC-UHFFFAOYSA-N 404.853 4.697 0 50 HJAA Cc1ccc(-n2c(SCC(=O)NCc3ccccc3)nnc2-c2ccccc2)cc1 1144897 HZFCYQNCKJMZHZ-UHFFFAOYSA-N 414.534 4.651 0 50 HJAA CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@H]12 1213309 AJJFVMRRTVLRFE-GMMLXXJASA-N 421.496 4.850 0 50 HJAA CCCCSc1nnc2c(n1)O[C@@H](c1cc(OC)ccc1OC)Nc1ccccc1-2 2062218 NWWNARXRJDMPDN-FQEVSTJZSA-N 424.526 4.951 0 50 HJAA O=C(N[C@@H](Cc1cccc(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2567689 UOZAKKJRIKXQPY-QFIPXVFZSA-N 421.880 4.874 0 50 HJAA in-vitro CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)c3ccco3)c2)cc1 2883457 NRONIZUNIBMYHS-UHFFFAOYSA-N 421.522 4.956 0 50 HJAA COc1ccc(Cc2nnc(NC(=O)c3ccc(C(C)(C)C)cc3)s2)cc1OC 2918415 MCZOBRJUNJMXRK-UHFFFAOYSA-N 411.527 4.696 0 50 HJAA CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 3780893 RYMZZMVNJRMUDD-HGQWONQESA-N 418.574 4.586 0 50 HJAA endogenous,fda Cc1cc(C)cc(C[C@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H](C)C(=O)O)c1 4689644 LCZLECYRVQXITQ-KDOFPFPSSA-N 409.404 4.720 0 50 HJAA COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3ccc(F)c(OC)c3)C2)c(C)c1 11661029 YYYBCMUDBKIIQW-GOSISDBHSA-N 414.521 4.782 0 50 HJAA Cc1cc2cc(C(=O)N3CCC[C@H](CNC(=O)c4cc5ccccc5[nH]4)C3)ccc2o1 11711257 VZWBEAHLDLYFRG-QGZVFWFLSA-N 415.493 4.505 0 50 HJAA O=C(c1ccc(-c2ccccc2)cc1)[C@@H]1CCCN(C(=O)c2cn3ccsc3n2)C1 11935389 CCQSKSBONXKBEC-HXUWFJFHSA-N 415.518 4.798 0 50 HJAA CCN(Cc1ccccc1)C(=O)c1ccc(OC)c(OC2CCN(C(C)C)CC2)c1 12091880 WQDUTVPXZJFTHG-UHFFFAOYSA-N 410.558 4.609 0 50 HJAA CSc1ccc(CN(C)[C@H](c2ccccc2)c2nnnn2-c2ccccc2C)cc1 22077892 MYCSWGXBNIJVEN-HSZRJFAPSA-N 415.566 4.914 0 50 HJAA Fc1cc(Br)c(Cl)c(Br)c1I 63339644 MLAWQSGYGJZQIP-UHFFFAOYSA-N 414.237 4.609 0 50 HJAA Cc1nc2c(s1)[C@@H](N(C)C(=O)c1sc(NC(=O)c3ccco3)cc1C)CCC2 170624878 VATMCGDPKMFBCU-AWEZNQCLSA-N 415.540 4.816 0 50 HJAA Cc1ccc(-c2cccc(CNC(=O)N[C@@H]3COc4c(F)cc(F)cc4C3)c2)cc1 1312295784 QHDYVTGURWXKFF-NRFANRHFSA-N 408.448 4.743 0 50 HJAA c1ccc([C@@H]2CN(Cc3cc(C4CC4)on3)C[C@H](c3ccc4c(c3)OCO4)O2)cc1 1875251555 UUKMSKLSHGWTCA-BJKOFHAPSA-N 404.466 4.596 0 50 HJAA Cc1ccccc1-c1nnc(SCC(=O)Nc2c(Cl)cccc2Cl)n1C 1049294 CKGIRQGLFYTTAH-UHFFFAOYSA-N 407.326 4.828 0 50 HJAA CCC(=O)Nc1ccc(Cl)c(NC(=O)c2cc(Br)ccc2OC)c1 1140745 ZWMKOKOQTPNSJI-UHFFFAOYSA-N 411.683 4.712 0 50 HJAA CCCc1cc(=O)oc2cc(OCC(=O)c3ccc(Br)cc3)ccc12 1152015 QDYUDJJDNSNZMX-UHFFFAOYSA-N 401.256 4.770 0 50 HJAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(C)cc4)ccc3o2)cc1 1169896 JKRMQLHPQZRPBP-UHFFFAOYSA-N 417.490 4.939 0 50 HJAA CC(C)(C)C(=O)Nc1cccc(C(=O)Nc2ccc(I)cc2)c1 1209322 HPJXSZOPPLTFJN-UHFFFAOYSA-N 422.266 4.528 0 50 HJAA COC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)sc2c1CC[C@@H](C)C2 2757153 AKKAVJKEWFVAEN-ZCFIWIBFSA-N 419.371 4.607 0 50 HJAA NC(=O)COc1ccc(Nc2nnc(-c3ccc(Cl)cc3)c3ccccc23)cc1 17139178 IGXFJDAFZHWDHN-UHFFFAOYSA-N 404.857 4.558 0 50 HJAA CSc1nnc(CN(C)Cc2ccc(-c3ccccc3C)cc2)n1C[C@@H]1CCCO1 55309008 JHQZRLKBTGJZKD-NRFANRHFSA-N 422.598 4.786 0 50 HJAA Cc1ccccc1-c1ncc(CN[C@H](C)c2cnn(-c3cccc(F)c3)c2C)cn1 55343094 MIGOMXHXKUFBTM-QGZVFWFLSA-N 401.489 4.936 0 50 HJAA COCC[C@@H]1CN(Cc2nc(-c3cccc(Oc4ccccc4)c3)oc2C)CCO1 72410795 NGTFHLSXBHIGTA-JOCHJYFZSA-N 408.498 4.680 0 50 HJAA O=C(Nc1ccc(-c2ccn[nH]2)cc1)[C@@H]1CCCN(Cc2cc3ccccc3o2)C1 76894728 GMVYXGUAJOYXGD-LJQANCHMSA-N 400.482 4.674 0 50 HJAA CCN(CC)CC[C@]1(c2ccc(Cl)cc2)C(=O)N(N(C)C)c2cc(Cl)ccc21 96027479 UOTQOETZKKFZPL-JOCHJYFZSA-N 420.384 4.835 0 50 HJAA CCCn1c(=O)c(C(=O)Nc2nc3ccc(Cl)cc3s2)c(O)c2ccccc21 100658480 WCENEBOKCJAHMN-UHFFFAOYSA-N 413.886 4.633 0 50 HJAA O=C(CCc1ccccc1)Nc1nc2n(n1)[C@@H](c1ccccc1)C=C(c1ccccc1)N2 101087558 IXEXMCXSNPAMOV-HSZRJFAPSA-N 421.504 4.905 0 50 HJAA O=C(c1ccc2[nH]ccc2c1)N1CCCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1 169753032 SVBNTQNCGQRRAO-UHFFFAOYSA-N 419.916 4.564 0 50 HJAA CCCC[C@H](CC)[C@@H]1[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]2ON1c1ccccc1 226917353 NJBXYNKCLWDUAR-XSEFMFLKSA-N 406.526 4.890 0 50 HJAA Cc1cc(C(=O)N[C@@H]2CC(C)(C)Oc3ccc(NC(=O)OC(C)(C)C)cc32)co1 253420476 XKWZNSPCMMGOAF-QGZVFWFLSA-N 400.475 4.967 0 50 HJAA C[C@@H]1CCC(=O)N1c1ccc(NC(=O)c2ccccc2OC(F)(F)C(F)F)cc1 952987779 PMNBAPSKIFIUOL-GFCCVEGCSA-N 410.367 4.691 0 50 HJAA Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 711979 FFVZPWLGVAZDNZ-UHFFFAOYSA-N 404.495 4.875 0 50 HJAA O=C(Nc1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)c2cccs2)CC1 783849 XFMBGTFDYDVVMY-UHFFFAOYSA-N 420.534 4.818 0 50 HJAA O=S(=O)(Oc1ccc(OCc2ccccc2)cc1)c1ccc(Br)cc1 2142501 TVOQPRUNORUHSF-UHFFFAOYSA-N 419.296 4.796 0 50 HJAA CCOc1ccc(C(=O)NC(=S)Nc2cccc3cc(O)ccc23)cc1Cl 4749154 KBJGMGOWTIYWSY-UHFFFAOYSA-N 400.887 4.724 0 50 HJAA C=COCCCCOC(=O)Nc1ccc(C)c(NC(=O)OCCCCOC=C)c1 4979082 RGENPSRZOHMDOK-UHFFFAOYSA-N 406.479 4.973 0 50 HJAA O=C(NCC1(c2ccccc2)CCCC1)[C@H]1CC12CCN(Cc1cccc(O)c1)CC2 11872647 CGHYMGRVIVMGMR-XMMPIXPASA-N 418.581 4.623 0 50 HJAA COc1ccc(/C=C/C(=O)N2Cc3ccccc3O[C@H](c3ccccc3)C2)cc1OC 12157608 KUMKEHYVDXTGJQ-CDIAOGBUSA-N 415.489 4.880 0 50 HJAA COc1cccc(OC)c1CN1CCC[C@H](c2[nH]ncc2-c2c(F)cccc2F)C1 20906401 QYASONUQHPEGMI-HNNXBMFYSA-N 413.468 4.752 0 50 HJAA FC(F)(F)c1ccc(-c2noc(CN3CCN(c4ccc(Cl)cc4)CC3)n2)cc1 20995147 MZESFIMMNLXULA-UHFFFAOYSA-N 422.838 4.731 0 50 HJAA Fc1ccc(-n2cc(CN3CCc4n[nH]cc4C3)c(-c3ccccc3Cl)n2)cc1 72480925 LZZJFHWISHPJBE-UHFFFAOYSA-N 407.880 4.613 0 50 HJAA CN(Cc1cccnc1)c1cccc(Cl)c1CNC(=O)N1CCC[C@@H]1c1ccc[nH]1 1875261135 SNHOIEXEQCMHMN-JOCHJYFZSA-N 423.948 4.746 0 50 HJAA OC(c1ccccc1)(c1ccccc1)c1nc(-c2ccc(Br)cc2)no1 1875320380 ASRPKICCFYFLPL-UHFFFAOYSA-N 407.267 4.783 0 50 HJAA Cn1nc(C(F)(F)F)c(Cl)c1CNc1nc(-c2ccccn2)nc2sccc12 1875339735 VYQGRZXQOLGWRS-UHFFFAOYSA-N 424.839 4.771 0 50 HJAA O=C1CCN(C(=O)CN2c3ccccc3Sc3ccccc32)c2ccc(O)cc21 1875355032 XVVPBPDJYALMNF-UHFFFAOYSA-N 402.475 4.615 0 50 HJAA O=C(CSc1nnc(-c2cccnc2)n1C1CCCCC1)Nc1cccc(F)c1 784944 YSBSAEANOMZYKJ-UHFFFAOYSA-N 411.506 4.715 0 50 HJAA CC(=O)Oc1cc(C(=O)Nc2ccccc2C)cc(C(=O)Nc2ccccc2C)c1 1135878 QKJXGVJOTFETBS-UHFFFAOYSA-N 402.450 4.733 0 50 HJAA COC(=O)C(C(=O)OC)[C@@H](c1ccc(Cl)cc1)[C@@H](C(=O)c1ccccc1)C(C)C 2844185 IIQJROQGEGCPCM-OALUTQOASA-N 416.901 4.541 0 50 HJAA O=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(/SCc1ccccc1)N1CCOCC1 2963122 ACJARRGYHWAVBH-FYWRMAATSA-N 409.722 4.583 0 50 HJAA COc1cc(C=O)ccc1OCCOCCOc1cccc(Oc2ccccc2)c1 2994689 LYBMGXWROWIVID-UHFFFAOYSA-N 408.450 4.774 0 50 HJAA Cc1ccccc1[C@H]1Oc2ccccc2C2=C1[C@H](c1ccccc1F)N1NC=NC1=N2 6504825 YYDSFJWQMQLFEM-BJKOFHAPSA-N 410.452 4.938 0 50 HJAA CCOC(=O)C[C@@H]1CCCCN1C(=O)c1ccc2oc(CCc3ccccc3)nc2c1 11663059 YQHZXKPJMOFRSB-FQEVSTJZSA-N 420.509 4.561 0 50 HJAA CCCOc1c(Cl)cc(/C=C2/NC(=S)N(c3ccccc3)C2=O)cc1OCC 13914656 OFZGXTFNSOGFLP-SFQUDFHCSA-N 416.930 4.790 0 50 HJAA O=C(Nc1nnc(COc2ccc(Br)cc2)s1)Nc1ccccc1F 17138216 PZRCOWYWZSKFJF-UHFFFAOYSA-N 423.267 4.663 0 50 HJAA CC[C@H](C)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2cnn(CC)c2)cc1 20608242 AKMZAWJRBKCADA-IBGZPJMESA-N 411.571 4.808 0 50 HJAA Cc1cccc(C)c1-n1nnnc1C1(Nc2ccc(Br)cc2)CCCC1 22203792 APNKABZDKPVJKY-UHFFFAOYSA-N 412.335 4.923 0 50 HJAA C[C@H]1CCc2sc3ncnc(N4CCN(Cc5ccc(Cl)cc5)CC4)c3c2C1 54360505 RHKBPTWTEQWDCS-HNNXBMFYSA-N 412.990 4.792 0 50 HJAA CC(C)c1cc(C(=O)NCc2cccnc2Oc2cccc(C(F)(F)F)c2)[nH]n1 67974686 JJPAMUPDJUCGEA-UHFFFAOYSA-N 404.392 4.669 0 50 HJAA COC[C@H]1CCCN1Cc1cn(-c2ccccc2C)nc1-c1ccc(OC)c(F)c1 72408533 JNICFAGBHHJPEN-HXUWFJFHSA-N 409.505 4.606 0 50 HJAA O=C(Oc1ccc2ccccc2c1)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 100914126 KIAFVXWXDMAGHQ-ZZTDLJEGSA-N 411.457 4.595 0 50 HJAA COc1ccc(NC(=O)c2cccc(Cn3ccnc3)c2)cc1NC(=O)OC(C)(C)C 225509725 ZOVIIUIFAYHPPW-UHFFFAOYSA-N 422.485 4.539 0 50 HJAA Cc1ccc(NC(=O)Nc2ccccc2)cc1NC(=O)C1CCN(CC(F)F)CC1 253419271 FKBREQOBNZENKW-UHFFFAOYSA-N 416.472 4.555 0 50 HJAA O=C(NCc1c(F)cccc1OC(F)F)Nc1cccc(Oc2ccncc2)c1 467693855 YQMDKMLSIBNGPW-UHFFFAOYSA-N 403.360 4.936 0 50 HJAA CC[C@@]1(O)CCC[C@@H]2CN(Cc3ccc(OCc4cccc(F)c4)c(OC)c3)C[C@@H]21 1704358440 MIBWQXBVPRTLCN-JLRUASKGSA-N 413.533 4.786 0 50 HJAA COc1ccc(C[C@@H]2CCCN(C(=O)c3cc(=O)c4cc(Cl)ccc4o3)C2)cc1 2325736502 HHSVSOIXFQUSFF-INIZCTEOSA-N 411.885 4.550 0 50 HJAA COc1ccc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccccc3OC)C2)cc1OC 1053096 AUQSTOXOSHRUFZ-GOSISDBHSA-N 422.506 4.765 0 50 HJAA Cc1ccc(-c2nc3cc(NC(=S)NC(=O)/C=C/c4ccco4)ccc3o2)cc1 1180002 GGBHIFOCMAELCP-PKNBQFBNSA-N 403.463 4.923 0 50 HJAA CCOc1ccc(-c2cc(C(=O)NC3CCN(C)CC3)c3cc(Cl)ccc3n2)cc1 2867858 YCEYRGBTXPLNKL-UHFFFAOYSA-N 423.944 4.778 0 50 HJAA Cc1ccccc1C(=O)Nc1ccc(N2CCN(C(=O)C(C)(C)C)CC2)c(Cl)c1 7496965 PPNJNZHGUQGYDM-UHFFFAOYSA-N 413.949 4.595 0 50 HJAA CC(C)=CCC[C@@H](C)CN1CCC([C@@]2(C)NC(=O)N(Cc3ccsc3)C2=O)CC1 11982357 GLEJYVCCZFESKV-WZONZLPQSA-N 417.619 4.653 0 50 HJAA O=C(Nc1ccc(Oc2ccccc2)nc1)C1CCN(CCc2ccccc2)CC1 12449159 YIHCYXXRHBXREE-UHFFFAOYSA-N 401.510 4.767 0 50 HJAA COc1ccccc1-c1csc([C@@H]2CCCN(C(=O)NCc3ccncc3C)C2)n1 447825071 BOZMOFZBUDQXNH-GOSISDBHSA-N 422.554 4.611 0 50 HJAA COc1cc(CNC(=O)C2(c3ccccc3)CC2)ccc1OCc1ccccc1F 1775965252 YEYIQPSQKIMPRQ-UHFFFAOYSA-N 405.469 4.761 0 50 HJAA CCOc1ccc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(Cl)cc2Cl)cc1 845577 JBDBBZVXBRZWPO-GOSISDBHSA-N 420.296 4.659 0 50 HJAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCC4)c(Cl)c3n2)cc1 1212395 HOPOOZGVBWNCNL-UHFFFAOYSA-N 408.811 4.613 0 50 HJAA O=C1[C@H](Oc2ccc(Cl)cc2)[C@@H](c2cccs2)N1Cc1ccc2c(c1)OCO2 4686753 NSQOITFIJWAZQN-WOJBJXKFSA-N 413.882 4.661 0 50 HJAA Cc1ccc(NC(=O)COc2ccccc2)c(NC(=O)COc2ccc(Cl)cc2)c1 9028923 PGRSDTKUHCCXJB-UHFFFAOYSA-N 424.884 4.683 0 50 HJAA Cc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(C(=O)CCc2ccccc2F)C1 12303549 PAEVCKLYAMXNLV-SFHVURJKSA-N 414.496 4.863 0 50 HJAA O=C(Oc1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1)c1ccc(Cl)cc1Cl 13845406 KRMZSZSUXYGZKO-IYBDPMFKSA-N 418.276 4.892 0 50 HJAA Cc1ccoc1C(=O)N1CCC(CCC(=O)NCc2cccc(C(F)(F)F)c2)CC1 15072132 NGNSQCRNVRNPGO-UHFFFAOYSA-N 422.447 4.556 0 50 HJAA CCOC(=O)N1[C@H]2CC[C@@H](C2=C(c2ccccc2)c2ccccc2)N1C(=O)OCC 101358099 QUKAOZBNLHZVAS-PMACEKPBSA-N 406.482 4.865 0 50 HJAA Clc1ccccc1-n1c(SCCCO[C@@H]2CCCCO2)nnc1N1CCCC1 170595587 ARNVHSCXOLKTNH-GOSISDBHSA-N 422.982 4.546 0 50 HJAA COc1ccc(-c2nnc([C@H](C)OC(=O)C34C[C@H]5C[C@@H](CC(Cl)(C5)C3)C4)o2)cc1 222016645 NFCIWHUGOJLEDL-GXVVCJCISA-N 416.905 4.927 0 50 HJAA CC(C)(C)OC(=O)N1CCC[C@@]2(CCN2Cc2csc(-c3ccsc3)n2)C1 225417393 XYWFIKXMTPDKJH-HXUWFJFHSA-N 405.589 4.847 0 50 HJAA CCOc1ccc(NC(=O)c2ccccc2NC(=O)CN[C@@H]2CCC[C@@H](C)[C@H]2C)cc1 239302862 FSCIVJDFOMHHCF-JBYIUTFZSA-N 423.557 4.690 0 50 HJAA O=C(Nc1ccc(Oc2ccccc2)cc1)c1ncn(-c2ccc(OC(F)F)cc2)n1 261490523 COTYUPRKZMMOCO-UHFFFAOYSA-N 422.391 4.913 0 50 HJAA CCN(CC)c1ccc(CNC(=O)N[C@@H](C)c2ccc(F)c(C(F)(F)F)c2)cn1 1875252646 GAKYXLXINPLVGW-ZDUSSCGKSA-N 412.431 4.646 0 50 HJAA O=C(NCc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1cnc(O)c2ccccc12 2325875275 LUJSBVPVMIKSGS-UHFFFAOYSA-N 413.408 4.818 0 50 HJAA O=C1N(CCc2ccccc2)CCC[C@]12CCCN2Cc1ccc(Cl)cc1F 2356150285 VEVCESXWRNASIE-QHCPKHFHSA-N 400.925 4.679 0 50 HJAA Cc1ncc2c(n1)[C@@]1(CCCN(C(=O)c3ccc(-c4ccccc4Cl)o3)C1)CC2 2356154935 QEPPNZMTWFHROQ-QHCPKHFHSA-N 407.901 4.819 0 50 HJAA C[C@@H]1CCCCN1C(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 720977 JKFIGGBJMFCNAK-CYBMUJFWSA-N 414.431 4.528 0 50 HJAA O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1cccc(Cl)c1 944005 PDDWFFURAOLYQR-AWEZNQCLSA-N 400.809 4.800 0 50 HJAA Cc1cccc(Oc2ccc(NC(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)cc2)c1 1072148 PQAUDDCEROKQNS-HXUWFJFHSA-N 400.478 4.775 0 50 HJAA Cc1cc(C)cc(NC(=O)c2ccccc2OCC(=O)N2CCc3ccccc32)c1 1108243 RVPYDMDPEOWJJE-UHFFFAOYSA-N 400.478 4.524 0 50 HJAA O=C(Nc1sc2c(c1C(=O)NCCc1ccccc1)CCCC2)c1ccccc1 1170447 WKJAAAZTRZDTHZ-UHFFFAOYSA-N 404.535 4.852 0 50 HJAA COc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCCC4)c3C)C2)cc1OC 1461230 WLUIPBIMWMOUJO-INIZCTEOSA-N 411.498 4.743 0 50 HJAA CCCCOC(=O)c1ccc(NC(=O)c2ccc(I)cc2)cc1 2745634 CMIXIPBUGJHIRK-UHFFFAOYSA-N 423.250 4.500 0 50 HJAA CC(=O)c1ccc(N2CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)cc1 6667546 LJNACVAXJCCGSX-UHFFFAOYSA-N 400.522 4.790 0 50 HJAA CCOC(=O)[C@]1(CCOc2ccccc2)CCCN(Cc2csc(C(C)=O)c2)C1 12074691 FSGCQVLKLXITBF-QHCPKHFHSA-N 415.555 4.565 0 50 HJAA COc1ccc(CN(C(=O)/C=C/c2cccs2)C2CC2)cc1OCc1ccncc1 12185639 GGVRFKQUAGOXPV-VQHVLOKHSA-N 420.534 4.935 0 50 HJAA O=C(CCC1CCN(Cc2sc3ccccc3c2Cl)CC1)NC[C@@H]1CCCO1 12465833 INADGQDVSJTTSL-KRWDZBQOSA-N 421.006 4.842 0 50 HJAA CSc1ncc(CN[C@@H]2CCCc3c2cnn3-c2ccc(C(C)(C)C)cc2)cn1 14963004 WQRSJTJXWRVMIT-HXUWFJFHSA-N 407.587 4.849 0 50 HJAA CN1CCN(c2ccccc2NC(=O)c2cccc3c(Br)cccc23)CC1 16189184 WIDYWTGCBPGGNJ-UHFFFAOYSA-N 424.342 4.606 0 50 HJAA CCc1c(C)sc(NC(=O)CCCC(=O)O)c1C(=O)Nc1ccc(Cl)cc1 17088134 RIHGUIHJANWKQE-UHFFFAOYSA-N 408.907 4.718 0 50 HJAA CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N(C(=O)NC1CCCCC1)C1CCCCC1 27986581 VPVOAXHHFCOOQO-IBGZPJMESA-N 421.582 4.590 0 50 HJAA Cc1ccc(Cl)cc1N1CCN(C[C@H](O)CO[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)CC1 35083543 WWJTXTCUTDBECO-JITXHHKSSA-N 423.041 4.609 0 50 HJAA Cc1cnc(C)c(N2CCN(Cc3nc(-c4ccc5ccccc5c4)oc3C)CC2)n1 55073540 AGFNYZYFUFGFBJ-UHFFFAOYSA-N 413.525 4.532 0 50 HJAA CCn1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2O)c(C)n1 253534522 KQSUPNWTORYXDA-NZODANRFSA-N 412.618 4.969 0 50 HJAA CCOC(=O)Nc1ccc(NC(=O)CN(Cc2ccccc2)Cc2ccccc2)cc1 303955057 WXZFEFZDYNDUSQ-UHFFFAOYSA-N 417.509 4.896 0 50 HJAA C[C@H](c1ccc(C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)o1)N1CCCCC1 952990332 XMVSMCGRDRWFCC-GOSISDBHSA-N 411.546 4.552 0 50 HJAA CC(C)[C@H](c1ccccc1)S(=O)(=O)NC(=O)c1cccn1[C@H](C)Cc1ccccc1 1875343882 XPQGLSOQFKMUDF-AUSIDOKSSA-N 424.566 4.749 0 50 HJAA O=C(Nc1cccc(SC(F)F)c1)C(=O)N1CCC[C@H]1c1cc(F)ccc1F 2325818529 HOENLVNYTRKGEV-INIZCTEOSA-N 412.408 4.582 0 50 HJAA Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2)ccc1Cl 837406 NVDOHLBCACUBHB-UHFFFAOYSA-N 400.887 4.702 0 50 HJAA COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCc1ccc(F)cc1 1192959 DPVUJACFYUWJTE-MOSHPQCFSA-N 403.409 4.758 0 50 HJAA O=C(NC1CCCC1)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 2279169 HIOOIVGLYCLIPF-KGLIPLIRSA-N 412.843 4.869 0 50 HJAA Cc1ccccc1CCN1CCC(CN(C(=O)Cc2cccnc2)C2CCCC2)CC1 15065848 NNPRGHWPDYOONU-UHFFFAOYSA-N 419.613 4.658 0 50 HJAA COc1ccccc1C(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19842722 RVAKAVGOYPBWLZ-UHFFFAOYSA-N 402.563 4.778 0 50 HJAA CCCN1C(=O)/C(=C/c2nc3ccccc3c(=O)n2-c2ccccc2C)c2ccccc21 32618008 PPTGDTFQVVALMR-HEHNFIMWSA-N 421.500 4.991 0 50 HJAA CCOc1cc(=O)oc2cc(OCCCN3CCC(c4ccccc4)CC3)ccc12 96028233 JTUTWCUOCJOKMO-UHFFFAOYSA-N 407.510 4.840 0 50 HJAA CCOc1ccc(-n2c(S[C@@H](C)c3nnc(C)s3)nnc2-c2cccnc2)cc1 170594236 UMSCNYSEAUKINT-ZDUSSCGKSA-N 424.555 4.741 0 50 HJAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2)C(=O)N1c1ccccc1F 226932002 HVUFVBBWSSEYOL-PCCBWWKXSA-N 422.843 4.530 0 50 HJAA CC[C@@]1(O)CCC[C@@H]2CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]21 1704325936 PBTNIFYVKFUJEO-XQAQDONZSA-N 409.370 4.737 0 50 HJAA C[C@@H](COc1ccc(C(C)(C)C)cc1)NC(=O)c1cccnc1Oc1cccnc1 2325717629 WMYUBKCSUFVMEW-KRWDZBQOSA-N 405.498 4.764 0 50 HJAA Cc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cccs1 1103464 BDNBJIVBVXWQAF-UHFFFAOYSA-N 402.479 4.747 0 50 HJAA COc1ccc([C@H]2OC(=O)N(Cc3ccc(C)cc3)[C@]2(O)c2ccc(OC)cc2)cc1 1422851 UKQWUEJMMMZSJK-NOZRDPDXSA-N 419.477 4.551 0 50 HJAA CCc1ccc(C(=O)C[C@@]2(O)C(=O)N(CCCc3ccccc3)c3ccccc32)cc1 2810717 OUFZDGUQHYDMFZ-MHZLTWQESA-N 413.517 4.689 0 50 HJAA O=c1cc(-c2ccccc2)c2cc(Cl)c(OS(=O)(=O)c3ccccc3)cc2o1 2995742 DHCOLGXQYLTELT-UHFFFAOYSA-N 412.850 4.881 0 50 HJAA O=C(NC[C@@H]1CCCO1)c1cccc(NC(=O)c2sc3ccccc3c2Cl)c1 12138588 USJLKZCURJXTOG-HNNXBMFYSA-N 414.914 4.716 0 50 HJAA O=C(CCc1ccccc1)[C@@H]1CCCN(Cc2nc(-c3ccc(Cl)cc3)no2)C1 12703409 MJFUTEZAJGHZBF-LJQANCHMSA-N 409.917 4.804 0 50 HJAA Cc1ccc(C(=O)C(=O)Nc2ccc(Cl)cc2C(=O)N2[C@@H](C)CCC[C@H]2C)cc1 170616609 KNYUNGBAFRGPTP-IYBDPMFKSA-N 412.917 4.873 0 50 HJAA CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 257347977 AELZDZIWKOZSSW-DKXQRPFASA-N 418.574 4.709 0 50 HJAA CC(C)c1noc2nc(C3CC3)cc(C(=O)N(C[C@H](C)c3ccccc3)[C@@H](C)CO)c12 489495674 LTGRTVMMKIYPTQ-IRXDYDNUSA-N 421.541 4.850 0 50 HJAA O=C(Cc1ccccc1)C[C@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21 1050352 SULZKFVRUPQQJH-MUUNZHRXSA-N 421.496 4.776 0 50 HJAA Cc1cc(Br)c(NC(=O)CSc2nnc(-c3ccccc3)o2)cc1C 1133000 ZQYARRBVIHJION-UHFFFAOYSA-N 418.316 4.847 0 50 HJAA Cc1ccc(OCC(=O)Nc2ccc(I)cc2C(C)C)cc1 1165558 KHZUNNIHTCOYHR-UHFFFAOYSA-N 409.267 4.741 0 50 HJAA COc1cc(OC)c(CN2CC=C(c3ccc(F)cc3)CC2)cc1Br 5526553 LCSFDJKOJJOWAQ-UHFFFAOYSA-N 406.295 4.895 0 50 HJAA COCCNC(=O)c1ccc(OC2CCN(CCCC3CCCC3)CC2)c(Cl)c1 11699130 VIYKHYAUMLUCKT-UHFFFAOYSA-N 422.997 4.530 0 50 HJAA O=C(c1ccc(OC2CCN(Cc3cc4ccccc4o3)CC2)cc1)N1CCCC1 11874225 ASATXRVKQAYHLP-UHFFFAOYSA-N 404.510 4.712 0 50 HJAA CCOC(=O)C1(C[C@H]2CCCCO2)CCN(C(=O)Nc2ccc(SC)cc2)CC1 12441674 ZGZOJDXOYNCVDC-GOSISDBHSA-N 420.575 4.545 0 50 HJAA Cc1c([C@@H](C)NCc2c[nH]nc2-c2cccc(F)c2)cnn1-c1ccc(F)cc1F 15069867 NYXCOVJIQPEOQK-CYBMUJFWSA-N 411.431 4.839 0 50 HJAA COC(=O)c1ccc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2cccc(C)n2)cc1 19939474 WDIWDCBKFBREMZ-RUZDIDTESA-N 411.505 4.806 0 50 HJAA Cc1cc(C)n(CCNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)n1 20615972 DRLVRDGTNFUYPZ-UHFFFAOYSA-N 400.526 4.550 0 50 HJAA Cc1ccc(NC(=O)[C@H](OC(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c2ccccc2)cc1 221958732 IILCSXJZWJJGRK-IDHXPXNZSA-N 419.521 4.549 0 50 HJAA O=C(NCCc1nc(-c2cccc(Cl)c2)no1)c1cccc(C(F)(F)F)c1F 430708120 ZQEPNFWUZGEMFS-UHFFFAOYSA-N 413.758 4.520 0 50 HJAA Cc1cc(CNC(=O)N[C@H]2COc3cc(F)ccc3C2)ccc1Oc1ccc(F)cc1 1225231318 SIURUXCEUKMQKL-HXUWFJFHSA-N 424.447 4.868 0 50 HJAA CCOc1ccccc1NC1=C(Cl)C(=O)N(c2ccc(Cl)cc2Cl)C1=O 939923 XARVKUDQOHVZER-UHFFFAOYSA-N 411.672 4.828 0 50 HJAA COC(=O)c1cc(Br)ccc1NC(=O)COc1ccc(C(C)(C)C)cc1 942077 INGUWWSFDCFHCG-UHFFFAOYSA-N 420.303 4.551 0 50 HJAA CC[C@H](C(=O)Nc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1)c1ccccc1 1115439 GAGLMKAEEQVYED-QFIPXVFZSA-N 408.523 4.928 0 50 HJAA CCc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)N2C2CCCC2)cc1 1443502 JXFVZMRUMOKKNF-QFIPXVFZSA-N 419.525 4.666 0 50 HJAA Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)N1CCC2(CC1)OCCO2 2867525 PGDZCJLKJHLRIA-UHFFFAOYSA-N 422.912 4.843 0 50 HJAA COc1ccc([C@@H]2[C@@H](Oc3ccccc3)C(=O)N2c2cc(C)ccc2C)cc1OC 4182864 FJBMCTBJPTYACH-DNQXCXABSA-N 403.478 4.856 0 50 HJAA CCOc1ccc(C(=O)Nc2cccc(NC(=O)C(C)C)c2)cc1Br 4865561 KANBSJHUWQIUEJ-UHFFFAOYSA-N 405.292 4.695 0 50 HJAA COc1ccc(CNCC[C@@H]2CCC(=O)N2Cc2cc(C(F)(F)F)ccc2F)cc1 11963320 MJUWTWHJOMLYPU-SFHVURJKSA-N 424.438 4.524 0 50 HJAA O=C(Nc1ccc(-c2cc3ccccc3[nH]2)cc1)C1CCN(C(=O)c2cccnc2)CC1 12193042 SUGHLRBRPIVBBW-UHFFFAOYSA-N 424.504 4.721 0 50 HJAA Cc1ccc(C[C@H](C)N2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1 12744655 VHDINQNJCXGOEQ-NRFANRHFSA-N 406.570 4.705 0 50 HJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C3Cc4ccccc4C3)C2)cc1Cl 14948736 JJPAOVCFIKSWBL-KRWDZBQOSA-N 412.961 4.947 0 50 HJAA O=C(O)Cc1ccc([S@](=O)c2ccc(OCc3ccc4ccccc4n3)cc2)cc1 35951529 MSUJTIAXHUARBG-SSEXGKCCSA-N 417.486 4.608 0 50 HJAA CC(C)Oc1ccc(CCC(=O)N(C[C@@H]2CCCN3CCCC[C@H]23)C(C)C)cc1 409413914 GGBDGQBPROZCEC-LADGPHEKSA-N 400.607 4.908 0 50 HJAA biogenic Cc1cnccc1-c1ccc(C(=O)NC[C@@H](O)c2ccc(Cl)cc2Cl)s1 1875265387 GRRARZXTKOLBDA-MRXNPFEDSA-N 407.322 4.889 0 50 HJAA COc1ccc(S(=O)(=O)Nc2cc3c(C(C)=O)c(C)oc3c3ccccc23)cc1 944111 FGSOGDMHRSDVNW-UHFFFAOYSA-N 409.463 4.906 0 50 HJAA Cc1sc2ncnc(S[C@H]3CCCCN(C(=O)c4ccccc4)C3=O)c2c1C 948422 PNKGXPKLGUCTMU-INIZCTEOSA-N 411.552 4.622 0 50 HJAA CC(C)c1ccccc1NC(=O)COc1ccc(C(=O)NCCc2ccccc2)cc1 958155 QAPBBMOETSWJHS-UHFFFAOYSA-N 416.521 4.800 0 50 HJAA aggregator O=C(NC(=S)Nc1ccc2c3c(cccc13)CC2)c1ccc(Br)cc1 1180162 GCNYBAGJPHEWJX-UHFFFAOYSA-N 411.324 4.828 0 50 HJAA O=C(Nc1ccc(F)cc1F)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 1517267 QVZFBLMCVDRSSI-UHFFFAOYSA-N 408.286 4.539 0 50 HJAA Cc1ccccc1NS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2)c1 3833322 KJCWFFIMVHSLCC-UHFFFAOYSA-N 400.887 4.702 0 50 HJAA COc1ccc(C(=O)c2cc3c(cc2NC(=O)c2ccccc2Cl)OCCO3)cc1 9289080 FGVYDCNMYPJJOU-UHFFFAOYSA-N 423.852 4.603 0 50 HJAA Cc1ccccc1CN1CCC(CN(C[C@@H]2CCCO2)C(=O)c2cccc(F)c2)CC1 12055780 LUOZDHWYKDPNSJ-VWLOTQADSA-N 424.560 4.668 0 50 HJAA COc1ccc(CCNc2ncnc3sc(C(=O)N4CCCC[C@@H]4C)c(C)c23)cc1 12149556 ARHGKYHBFSOVDB-HNNXBMFYSA-N 424.570 4.678 0 50 HJAA COc1cc(/C=C2\SC(=O)N(CCCc3ccccc3)C2=O)cc(Cl)c1O 15011019 AUGLCNPBSQKXFL-ATVHPVEESA-N 403.887 4.723 0 50 HJAA CC(=O)OCc1c(Cl)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O 114215761 KCFRSRYJBZLJBC-UHFFFAOYSA-N 402.853 4.539 0 50 HJAA CCOc1ccc(NC(=O)c2ccccc2NC(=O)CN[C@@H]2CCC[C@H](C)[C@H]2C)cc1 239302863 FSCIVJDFOMHHCF-NJNPRVFISA-N 423.557 4.690 0 50 HJAA O=C(NCc1cccnc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 239309572 HSJXOMZEPTVVQC-QAVHCGMISA-N 409.533 5.308 0 50 HJAA Cc1ccc(NC(=O)C2CCCC2)c(NC(=O)c2ccc(N3CCCC3=O)cc2)c1 825162219 PYQOIACRQCHTRX-UHFFFAOYSA-N 405.498 4.503 0 50 HJAA Fc1cccc(-c2nnc([C@H]3CC34CCN(c3ncnc5ccsc35)CC4)o2)c1 2325723717 UQRQTNVFMVKXAR-OAHLLOKOSA-N 407.474 4.655 0 50 HJAA Cc1cc(C(=O)NCCc2cc(Br)ccc2C)c2c(c1)[C@@H](C)CCN2 2325842426 XRDUXLGSCYZKKC-HNNXBMFYSA-N 401.348 4.958 0 50 HJAA O=C(NCc1cccs1)c1cnn2c1N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 1062169 HAQFNNSPIUYCPR-CVEARBPZSA-N 406.433 4.535 0 50 HJAA Cc1c(Br)ccc(NC(=O)[C@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)c1C 1072317 NLPCNERQNAVAJG-RDJZCZTQSA-N 415.331 4.614 0 50 HJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(F)c3)ccc2C)c(C)c1 1077650 MRXRQNZDGXKTMO-UHFFFAOYSA-N 412.486 4.804 0 50 HJAA COC(=O)c1cn(C(=O)COc2cc(C)c(Br)c(C)c2)c2ccccc12 1159362 TUTSOMUFVQNSCN-UHFFFAOYSA-N 416.271 4.526 0 50 HJAA Cc1cccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccc(F)cc2)c1 2812052 XABJGFPCQCORGR-UHFFFAOYSA-N 414.440 4.824 0 50 HJAA CCCNC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(Cl)cc1)C[C@@H]2C(F)(F)F 2945095 HKZOOQDBESGNFW-VXGBXAGGSA-N 421.250 4.990 0 50 HJAA O=C1C[C@@H](Sc2nc3ccccc3s2)C(=O)N1c1ccc(N2CCCCC2)cc1 2978778 URXQNVOQWARIGP-LJQANCHMSA-N 423.563 4.711 0 50 HJAA O=C(c1ccc(-n2cccn2)cc1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccn1 11932786 BAUGDGUVSQCDLL-RUZDIDTESA-N 419.488 4.537 0 50 HJAA Cc1ccsc1C(=O)N(Cc1cc2cccc(C)c2nc1N(C)C)C[C@H]1CCCO1 12080120 HLIIHPHAEWZXPN-HXUWFJFHSA-N 423.582 4.801 0 50 HJAA COc1ccccc1-c1cn2c(C(=O)N3CCCC[C@@H]3c3ccccn3)csc2n1 12317215 SWZRLMMHCMWOKR-LJQANCHMSA-N 418.522 4.834 0 50 HJAA O=C(CC[C@@H]1CCCN(Cc2nc3c(s2)CCCC3)C1)Nc1ccccc1F 12709123 JQWTZCKSODGVGQ-INIZCTEOSA-N 401.551 4.792 0 50 HJAA CCn1nc(C)cc1C(=O)N1CCC[C@H](C(=O)c2ccc(Oc3ccccc3)cc2)C1 15069986 UYBUWSGVHONVIA-FQEVSTJZSA-N 417.509 4.739 0 50 HJAA Cc1cc(N2CCN(C3CCCCC3)CC2)n2nc(C)c(-c3ccc(F)cc3)c2n1 21798768 IUDYPASNBBGWMB-UHFFFAOYSA-N 407.537 4.607 0 50 HJAA Cc1ccc(N2C(=O)C[C@@H](Sc3ccccc3C(=O)Nc3ccccc3)C2=O)cc1 100771288 UYAJZQJGAHZZGU-OAQYLSRUSA-N 416.502 4.672 0 50 HJAA O=C(O)c1cc(/C=C\c2ccc(/C=C\c3ccc(O)c(C(=O)O)c3)cc2)ccc1O 115114322 MCBNOAYTZBUCSX-SFECMWDFSA-N 402.402 4.835 0 50 HJAA COc1cccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@H](c2ccccc2)N3)c1 239212625 TVGZKZFJFIQNJV-ZYAQVELZSA-N 424.544 6.244 0 50 HJAA COc1ccccc1N1C(=O)[C@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C1=O 245231373 CIZSTSGGCAXLQN-WIHVIGOGSA-N 409.485 4.938 0 50 HJAA CCOc1ccc([C@H]2Cn3nc(-c4nc(-c5ccc(Cl)cc5)no4)cc3CO2)cc1 263618613 UQHZICHZILHBIU-HXUWFJFHSA-N 422.872 4.924 0 50 HJAA CC(C)CN(C)c1ccc(C(=O)Nc2cc(C(=N)O)ccc2OCC(F)F)cc1 328595046 JJUBJJMYEXUMOV-UHFFFAOYSA-N 405.445 4.558 0 50 HJAA C[C@@H](c1cccc(O)c1)N(C)Cc1cc(Cl)ccc1I 1473247338 DXOCPYGRDMEHEX-NSHDSACASA-N 401.675 4.843 0 50 HJAA COc1cccc([C@H](C)NC(=O)c2cc(Br)c(Br)s2)c1 654456 NVROEWUVFUAUOA-QMMMGPOBSA-N 419.138 4.773 0 50 HJAA CCOc1ccc(S(=O)(=O)Nc2cccc(Br)c2)c2ccccc12 725826 XTWPSVGUQUIKTR-UHFFFAOYSA-N 406.301 4.802 0 50 HJAA C[C@H]1Cc2ccccc2N1C(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 1071490 DAEWLTGNLUILHF-AWEZNQCLSA-N 404.420 4.925 0 50 HJAA O=C1c2ccccc2C(=O)N1CCC(=O)N1c2ccccc2Sc2ccccc21 1187115 QSRAILPWTCABOJ-UHFFFAOYSA-N 400.459 4.502 0 50 HJAA biogenic Cc1ccccc1C(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2F)c1 2251432 GJCWXASUVPWGBL-UHFFFAOYSA-N 407.470 4.513 0 50 HJAA O=C(CC[C@H]1CCCN(Cc2cccn2-c2nccs2)C1)Nc1ccccc1F 11953905 XHWGRJZHRIZPRI-QGZVFWFLSA-N 412.534 4.704 0 50 HJAA COc1ccc(CCN(C/C=C/c2ccccc2OC)CC2CCN(C)CC2)cc1 12090753 DHGDKKFSZMWBSR-SOFGYWHQSA-N 408.586 4.604 0 50 HJAA CCc1ccc(CN(C)C(=O)c2cc(COc3ccc(Cl)cc3OC)on2)cc1 12210758 ZSLPBFXACIZCBO-UHFFFAOYSA-N 414.889 4.750 0 50 HJAA O=C(Nc1ccc(Oc2cccnc2)cc1)[C@@H]1CCCCN1CCc1ccccc1 12439589 ZEKLKLLHCAWHRD-DEOSSOPVSA-N 401.510 4.910 0 50 HJAA Cc1cc(N2CCN(c3ccccc3)CC2)n2nc(C)c(-c3ccccc3Cl)c2n1 23114932 KPWJKYIHUBJOCV-UHFFFAOYSA-N 417.944 4.993 0 50 HJAA O=C(O)c1c(N[C@@H](CCn2cncn2)c2ccccc2)noc1-c1ccc(Cl)cc1 1704310461 YGBCDOXZOBHBBR-KRWDZBQOSA-N 423.860 4.528 0 50 HJAA O=C(OCc1ccc(Oc2cccnc2)cc1)[C@H]1CCN(c2ccc(Cl)cc2)C1=O 2325719732 BYVPYHKOXDRXBM-NRFANRHFSA-N 422.868 4.624 0 50 HJAA COCc1ccc([C@H]2CCCN2C(=O)c2cc(-c3ccc4ccccc4c3)[nH]n2)o1 2325873310 CPJRBODMUUXWTR-JOCHJYFZSA-N 401.466 4.947 0 50 HJAA O=C(NC[C@H]1CCCO1)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1 1020529 NLBDFHYGHSJUSR-OAHLLOKOSA-N 421.444 4.528 0 50 HJAA CCCc1oc2ccc(NS(=O)(=O)c3ccc(C)cc3C)cc2c1C(=O)OCC 1167399 ZGHVUWLUMDRKOI-UHFFFAOYSA-N 415.511 4.980 0 50 HJAA CCOc1ccc(-n2nc3ccc(NC(=O)c4cc(Cl)ccc4OC)cc3n2)cc1 1211671 LWHDZEYKCMIJDN-UHFFFAOYSA-N 422.872 4.734 0 50 HJAA COC(=O)c1ccc(COc2ccc3cc(-c4ccc(F)cc4)c(=O)oc3c2)cc1 2552191 PZROFIAZEGNDAV-UHFFFAOYSA-N 404.393 4.965 0 50 HJAA Cc1cc(-c2ccccc2)nc(SCC(=O)Nc2ccc(OC(F)F)cc2)n1 2861485 WCCKDSNAPHOUMZ-UHFFFAOYSA-N 401.438 4.784 0 50 HJAA Clc1ccc(Nc2ccc3nnc(-c4ccc(Br)cc4)n3n2)cc1 2983322 JHOZPGDEIWZQLK-UHFFFAOYSA-N 400.667 4.951 0 50 HJAA CCOC(=O)/C(=C/c1ccc(C(=O)NC)cc1)c1nc(-c2ccc(C)cc2)cs1 170600436 UZMKRWKQVKZRQB-CPNJWEJPSA-N 406.507 4.582 0 50 HJAA CCNc1ccc(Cl)cc1C(=O)NCCCc1nnc(SC)n1C1CCCC1 170611950 AOGPTDKSTWRUJJ-UHFFFAOYSA-N 421.998 4.563 0 50 HJAA C[C@@H]1[C@@H](NC[C@H](O)COC(c2ccc(F)cc2)c2ccc(F)cc2)CCC[C@H]1C 239439266 ZRHSCMXFOILLCB-IFOZNXLVSA-N 403.513 4.846 0 50 HJAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]12C 257357018 LOJPGRHPJBGMMF-ZXPGFJKCSA-N 404.591 4.775 0 50 HJAA Cc1cc2nc(N3C[C@H]4CC[C@H]3[C@H]3CN(Cc5ccccc5)C[C@H]43)c3ccccc3n2n1 849121006 HRYARKIOJSNQLX-AZOUXBGGSA-N 423.564 4.538 0 50 HJAA O=C(OCc1cnc(CCc2ccccc2)s1)c1cc(O)nc2ccc(F)cc12 1436245191 AOQLHNBTNNBVTO-UHFFFAOYSA-N 408.454 4.678 0 50 HJAA COc1cccc(-n2cc(NCc3cccc(OCc4ccc(F)cc4)c3)nn2)c1 1474254075 TULYBOKWVMPDSS-UHFFFAOYSA-N 404.445 4.606 0 50 HJAA CC[C@@]1(O)CCC[C@@H]2CN(Cc3ccc(OC)c(OCc4ccc(F)cc4)c3)C[C@@H]21 1704333152 WVQQMUXGCADMKK-JLRUASKGSA-N 413.533 4.786 0 50 HJAA CCC[C@@H]1[C@H]2CC=C[C@H]2c2cc(C(=O)O)ccc2N1C(=O)c1cccc([N+](=O)[O-])c1 756228 CJMUHABNGJWYRR-WSTZPKSXSA-N 406.438 4.782 0 50 HJAA COc1ccccc1-c1coc2cc(OCC(=O)OC3CCCCC3)ccc2c1=O 942750 NYILRODXDWYEMV-UHFFFAOYSA-N 408.450 4.723 0 50 HJAA biogenic COc1cc(/C=C2/N=C(c3ccccc3)OC2=O)cc(Cl)c1OC(=O)c1ccco1 1118142 OLBBJXPRIKWGNH-LFIBNONCSA-N 423.808 4.505 0 50 HJAA CCn1ccc(CN(C)C(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)n1 2795691 YHFRDAYEJJXPJD-UHFFFAOYSA-N 408.285 4.654 0 50 HJAA Cc1nn(C)c(-c2nc3c4c5c(sc4ncn3n2)C[C@@H](C(C)(C)C)CC5)c1Cl 2797873 ORNOHAKKEKVCDE-NSHDSACASA-N 414.966 4.852 0 50 HJAA CCCCOc1cccc(NC(=O)OC(CN2CCCCC2)CN2CCCCC2)c1 4566959 GMGXZNDWCDKLQE-UHFFFAOYSA-N 417.594 4.754 0 50 HJAA COc1cc(C(=O)Nc2cccc(C(=O)c3ccc(C)c(C)c3)c2)cc(OC)c1OC 4822989 LOGMRDGEYQXIGR-UHFFFAOYSA-N 419.477 4.813 0 50 HJAA CCCCOc1c(Cl)cc([C@H]2NC(=S)NC(C)=C2C(=O)OCC)cc1Cl 5027765 DKNADOCHCBUTQA-OAHLLOKOSA-N 417.358 4.528 0 50 HJAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN([C@@H](C)CSC)CC1 12584166 OFECUASDRHDEDU-HNNXBMFYSA-N 403.510 4.645 0 50 HJAA O=C(c1cn(Cc2cccc3ccccc23)nn1)N1CCCC[C@H]1c1ccc(F)cc1 12586630 BOJXMEXTGRLWET-DEOSSOPVSA-N 414.484 4.986 0 50 HJAA COc1cc(CN[C@H]2CCCc3c2cnn3-c2cc(C)cc(C)c2)cc(OC)c1OC 12591248 HVIPWRQZXVNJTQ-NRFANRHFSA-N 421.541 4.682 0 50 HJAA Cc1c([C@@H](C)NC(=O)c2ccc(CN3CCCCC3)cc2)cnn1-c1ccccc1 12718963 WLMAPFSCQOMXSJ-LJQANCHMSA-N 402.542 4.658 0 50 HJAA Cc1ccc(C)c(-c2n[nH]cc2CN2CCC[C@](CO)(Cc3ccccc3C)C2)c1 15068388 ZOEGUHLNRALRLO-SANMLTNESA-N 403.570 4.819 0 50 HJAA COc1ccccc1-c1ncc(-c2nccn2[C@@H]2CCOC3(CCOCC3)C2)s1 1857692429 DIIAXMLQKPGCPL-MRXNPFEDSA-N 411.527 4.583 0 50 HJAA CC1(C)COC(=O)[C@H]1NC(=O)c1c(Cl)cccc1Oc1ccc(F)c(Cl)c1 1875306702 CKUWWLXRJLZTHD-MRXNPFEDSA-N 412.244 4.606 0 50 HJAA CC(C)(C)c1cncc(NC(=O)N[C@H](Cc2cc(Cl)sc2Cl)C(=O)O)c1 2325850850 JLAGDABRWSQNKC-GFCCVEGCSA-N 416.330 4.565 0 50 HJAA COc1cc([C@@H](C)NC(=O)c2ccc(Br)c3cn[nH]c23)cc2ccccc12 2325862111 JOZXBMIABACLSQ-GFCCVEGCSA-N 424.298 4.978 0 50 HJAA CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1sccc1C 684755 WKLYGTUYKOYTIJ-IBGZPJMESA-N 412.540 4.855 0 50 HJAA CCOC(=O)c1c(C)n(CC)c2ccc(OC(=O)COc3ccc(Cl)cc3)cc12 1185750 HTBPOLZBSAQSMM-UHFFFAOYSA-N 415.873 4.784 0 50 HJAA Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccccc4Cl)cc3n2)cc1 2443900 NWLSLPCMMJMFFQ-UHFFFAOYSA-N 421.913 4.509 0 50 HJAA COc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1 4146212 GREUMNGTKWBCJQ-OFVILXPXSA-N 416.477 4.955 0 50 HJAA CCC(=O)Nc1cc(C(=O)OCc2ccc(C(=O)Oc3ccccc3)cc2)ccc1C 5013247 BGACWLMDGBATPH-UHFFFAOYSA-N 417.461 4.920 0 50 HJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3ccc(F)c(OC)c3)C2)c(C)c1 11661028 YYYBCMUDBKIIQW-SFHVURJKSA-N 414.521 4.782 0 50 HJAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2cc(C(C)C)[nH]n2)CC1 11819205 SXRREOWGRQXFAV-UHFFFAOYSA-N 403.954 4.575 0 50 HJAA CSc1ccc(-c2ccc3c(c2)C[C@@H](CNC(=O)[C@@H]2CCOC(C)(C)C2)O3)cc1 14879012 CJEKQKLFVIREPL-QUCCMNQESA-N 411.567 4.700 0 50 HJAA CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)[C@@H]1CCN(Cc2ccccc2)C1 44127032 WKOAMSSNOQWQQY-PKTZIBPZSA-N 410.558 4.619 0 50 HJAA CC1=CC(C)(C)N(C(=O)CN2CCN(c3ccccc3)CC2)c2c(C)cc(C)cc21 169681440 NVIYIUOEPOIRQZ-UHFFFAOYSA-N 403.570 4.654 0 50 HJAA O=C(CCCc1ccccc1)N[C@H]1CCCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)C1 169753448 WXSDSLPOAHHERH-NRFANRHFSA-N 422.960 4.838 0 50 HJAA COc1ccc(-c2cc(C(=O)N[C@@H](c3nc(-c4ccccc4)no3)C(C)C)no2)cc1 238950421 XZDZPXXIPWHZKJ-HXUWFJFHSA-N 418.453 4.527 0 50 HJAA C[C@H](NC[C@H](CO)Cc1cc(F)c(F)c(F)c1)c1cccc(-c2ccncc2)c1 447607120 PYDHJTZCRKIEMI-DOTOQJQBSA-N 400.444 4.668 0 50 HJAA Cc1cc(C)n2ncc(C(=O)Nc3nc(C4CC4)c(Cc4ccc(F)cc4)s3)c2n1 1875253399 LQLCRTJLWRUTGB-UHFFFAOYSA-N 421.501 4.662 0 50 HJAA COc1ccc(-c2cc(NC(=O)c3cc(-c4ccc(Cl)cc4)no3)ncn2)cc1 1875357243 YETGBGVXMUQEGI-UHFFFAOYSA-N 406.829 4.713 0 50 HJAA CC(C)(c1ccc(NC(=O)N2CCC[C@@H]2c2cc(F)ccc2F)cc1)S(C)(=O)=O 2325818670 QDJGSTFHZNOPAG-LJQANCHMSA-N 422.497 4.614 0 50 HJAA Cc1cc2ccccc2n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nnc12 783259 YSMHDGMVBZEXJE-UHFFFAOYSA-N 416.428 4.941 0 50 HJAA Cc1cc(C)c(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)c(C)c1 1119748 GJJXNROCFJQUKX-UHFFFAOYSA-N 408.523 4.689 0 50 HJAA Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccccc1F)N(c1ccccn1)C3=O 2854514 GGEMTCVIHCIDRA-OAQYLSRUSA-N 400.409 4.694 0 50 HJAA O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2ccccc2F)N1Cc1ccccc1 2861557 AVPOCVOCZNEIQI-OAQYLSRUSA-N 403.384 4.817 0 50 HJAA COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(N2CCOCC2)c(Cl)c1 2883459 UBLUSKMFZJLHCJ-UHFFFAOYSA-N 415.704 4.744 0 50 HJAA COc1cccc(OC)c1OCCCOc1ccc(Cl)cc1Br 4701968 YBDSIRJUQNOOAV-UHFFFAOYSA-N 401.684 4.968 0 50 HJAA COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCc1ccccc1 4980864 NLYMUQPVVJGCBG-UHFFFAOYSA-N 418.537 4.605 0 50 HJAA COc1ccc(C(=O)Nc2c(Cl)cc(Cl)cc2C(=O)Nc2ccncc2)cc1 6397232 HIDUWSMYHOOPFO-UHFFFAOYSA-N 416.264 4.902 0 50 HJAA O=c1/c(=C/c2cccc(OCc3ccc(Cl)cc3)c2)sc2nc3ccccc3n12 8425944 JURDEIMJWCQWOP-BKUYFWCQSA-N 418.905 4.689 0 50 HJAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(C(=O)c2ccccc2C)C1 11816524 AKAAUBGFJQNVHF-QGZVFWFLSA-N 414.933 4.928 0 50 HJAA C[C@@H](CC12CC3CC(CC(C3)C1)C2)NCc1c(C(=O)N2CCCC2)nc2ccccn12 11935837 GDPCCUXSXLPVBX-ABVOBTCJSA-N 420.601 4.655 0 50 HJAA Cc1c(C(=O)NCCc2cccnc2)sc2ncnc(N[C@H](C)c3cccs3)c12 12151768 LTQJGLPBCPIKLG-CQSZACIVSA-N 423.567 4.602 0 50 HJAA CN(Cc1ccc(Oc2ccccc2)cc1)Cc1nc(-c2ccc3c(c2)OCO3)no1 12704882 LYOUOBOULSVDAK-UHFFFAOYSA-N 415.449 4.890 0 50 HJAA FC(F)Oc1ccccc1[C@@H]1C=C(c2ccc(Br)cc2)Nc2ncnn21 100716232 BGTUKMDNXQLTAW-HNNXBMFYSA-N 419.229 4.698 0 50 HJAA CC(C)(C)c1ccc(OC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)cc1 100921076 GMYZMAZHWXQAEI-WWLNLUSPSA-N 415.489 4.515 0 50 HJAA O=C(COc1ccc(Cl)c2cccnc12)NC[C@@H](c1ccccc1)C(F)(F)F 170600842 GKGIXVLRQQPDAQ-HNNXBMFYSA-N 408.807 4.729 0 50 HJAA CCOc1ccc(-c2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc2)c(CC)c1 201284148 RNZQPWZPNBHKSF-NRFANRHFSA-N 413.514 4.835 0 50 HJAA Cc1ccc(C(C)C)c(Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)c1 239425997 VOVSFTFOXZXHLQ-JKNIEJROSA-N 413.517 5.468 0 50 HJAA Fc1ccc(-n2cc(CN3CCN4CCC[C@H]4C3)c(-c3ccccc3Cl)n2)cc1 244734490 NGKKWCKQUSTGDD-FQEVSTJZSA-N 410.924 4.612 0 50 HJAA CCOc1ccc([C@@H]2Cn3nc(-c4nc(-c5ccc(Cl)cc5)no4)cc3CO2)cc1 263618612 UQHZICHZILHBIU-FQEVSTJZSA-N 422.872 4.924 0 50 HJAA Cc1cccc(NC(=O)N2CCC[C@H](C(=O)N3c4ccccc4C(C)(C)[C@H]3C)C2)c1 1470119975 PYTVNUDGYXKCGH-MOPGFXCFSA-N 405.542 4.952 0 50 HJAA Cc1ccc(-c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)cc1 876264 QEACGUYLFLSJEE-UHFFFAOYSA-N 406.433 4.540 0 50 HJAA C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 935611 SFQXCLCITLZFMF-LJQANCHMSA-N 402.494 4.596 0 50 HJAA Cc1ccc(OCn2ccc(C(=O)Nc3cccc(Br)c3)n2)c(C)c1 2796459 QBFIEZOBZASDCT-UHFFFAOYSA-N 400.276 4.551 0 50 HJAA Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2c(C)cccc2C(C)C)S(C)(=O)=O)c1 5051395 KEBYWWOPLASTGT-SFHVURJKSA-N 402.560 4.528 0 50 HJAA CCC(=O)N(Cc1ccc(OCCc2cccs2)c(OC)c1)Cc1ccccn1 11911002 DWSDJICTQJWSDF-UHFFFAOYSA-N 410.539 4.712 0 50 HJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3ccc4cc[nH]c4c3)C2)c(C)c1 12075133 YEZSFLUFJIBNLG-SFHVURJKSA-N 419.525 4.756 0 50 HJAA CCc1nc(C)c(CN2CCC[C@H](CCC(=O)Nc3ccc(OC)c(Cl)c3)C2)[nH]1 12301598 DBBOLMICLOLCQZ-MRXNPFEDSA-N 418.969 4.573 0 50 HJAA COc1cccc(-c2ccc(NC(=O)[C@@H]3CCCN(Cc4ccccn4)C3)cc2)c1 12305686 WCWHTZGVLCPBEI-OAQYLSRUSA-N 401.510 4.608 0 50 HJAA CCC(=O)NCc1nnc(SCc2ccccc2Cl)n1-c1ccccc1C 15005265 KQWBLBZJKJNRHD-UHFFFAOYSA-N 400.935 4.548 0 50 HJAA COc1cccc(-c2nc3ccc(C(=O)N(CC4CC4)C[C@@H]4CCCO4)cc3o2)c1 15078756 AOSRBHKLWXHPQD-FQEVSTJZSA-N 406.482 4.535 0 50 HJAA Cc1ccc(C)c(C(=O)N[C@@H]2CCCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)C2)c1 169753469 YDTKFUTVLBERND-LJQANCHMSA-N 408.933 4.746 0 50 HJAA COc1cccc([C@H](CNC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)N2CCCC2)c1 221971930 MBEAQTBJMBIDCP-NRMNFCROSA-N 416.993 4.526 0 50 HJAA O=C(NC[C@@H]1CCCO1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 239284741 BZDAXARBZUSXCH-DVNSKAFVSA-N 402.538 4.892 0 50 HJAA CN(C(=O)c1cc(C2CC2)nc2ccc(F)cc12)[C@@H]1CCCN(Cc2ccccc2)C1 470675089 PCAKGNHUSUWDMZ-OAQYLSRUSA-N 417.528 4.988 0 50 HJAA Cc1nc(-c2ccccc2)c(C(=O)NCCC2CCN(c3ccncc3)CC2)s1 1875256406 UESIBTPNWPYERU-UHFFFAOYSA-N 406.555 4.550 0 50 HJAA COc1ccc2cc(/C=C/C(=O)Nc3cccc(OCCn4ccnc4)c3)ccc2c1 2325707845 APUMMKLOOIWWCC-UXBLZVDNSA-N 413.477 4.776 0 50 HJAA Fc1cccc(-c2nnc([C@@H]3CC34CCN(c3ncnc5ccsc35)CC4)o2)c1 2325723716 UQRQTNVFMVKXAR-HNNXBMFYSA-N 407.474 4.655 0 50 HJAA CCOc1cc(CNc2ccc3c(c2)OCCO3)cc(Br)c1OCC 624041 CJEKNOFHSRTBNV-UHFFFAOYSA-N 408.292 4.630 0 50 HJAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4C)ccc3o2)cc1 882147 OEJPJNDKWNWZGP-UHFFFAOYSA-N 417.490 4.939 0 50 HJAA C[C@@H]1CCc2c(sc3nc(-c4ccc(N(C)C)c(Br)c4)[nH]c(=O)c23)C1 1149424 JDTVCZTXRLODSA-SNVBAGLBSA-N 418.360 4.605 0 50 HJAA COc1ccc(CCN2CCC(CN(C)C(=O)c3ccc(F)cc3Cl)CC2)cc1 12091347 WKDZECKQICPGAY-UHFFFAOYSA-N 418.940 4.514 0 50 HJAA O=C(N[C@H]1CCc2ccccc21)c1cccc(OC2CCN(C3CCCC3)CC2)c1 12298605 AJNNESWKCLLMRD-VWLOTQADSA-N 404.554 4.890 0 50 HJAA CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6ccccc6)nc5c4)nc3c2)CC1 13652034 SOUKAPYFWOYMNH-UHFFFAOYSA-N 408.509 4.525 0 50 HJAA CCn1ncc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)c1C 147163816 VKRFPVDWWWRUGS-XCTIYRFZSA-N 410.602 4.889 0 50 HJAA COc1ccc(-c2csc3nc(-c4ccc(N5CCCC5)cc4)[nH]c(=O)c23)cc1 225517778 RZQTYEFIKJIEDT-UHFFFAOYSA-N 403.507 4.927 0 50 HJAA O=C(NC1CCN(Cc2cccs2)CC1)c1cc(C(F)(F)F)ccc1Cl 828145293 OBPBKSOYCPYTQC-UHFFFAOYSA-N 402.869 4.815 0 50 HJAA CCN1CCO[C@H](c2nc(-c3ccc(Oc4cccc(Cl)c4Cl)nc3)no2)C1 1775988852 MGRFUXSPACIQLZ-HNNXBMFYSA-N 421.284 4.624 0 50 HJAA Cc1sc2nc(-c3cccnc3)nc(NCCCCn3c(C)cccc3=O)c2c1C 1875253947 SQLWOVDEIVUEOA-UHFFFAOYSA-N 419.554 4.733 0 50 HJAA COc1ccc(C(=O)Nc2cccc3ccccc23)cc1I 670789 KMBXQXJFERLSGK-UHFFFAOYSA-N 403.219 4.705 0 50 HJAA O=C(O)CCc1ccc(-c2ccccc2)n1NC(=O)c1ccc(Cl)cc1Cl 1066484 DBVJEENQMOBKRS-UHFFFAOYSA-N 403.265 4.863 0 50 HJAA COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(Br)o1 1113577 GNEHXZXOMFZLOD-UHFFFAOYSA-N 406.257 4.810 0 50 HJAA Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccco4)cc3)nc2c1 1180545 CFXKTEJPIKIYLQ-PKNBQFBNSA-N 403.463 4.923 0 50 HJAA CCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cc3ccccc3cc2OC)c1 1181671 HSDNVWPWNOGIHY-UHFFFAOYSA-N 421.522 4.714 0 50 HJAA 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 3977913 LXMSZDCAJNLERA-PPOOHUNASA-N 416.583 4.852 0 50 HJAA CC(=O)N1N=C(c2cccc(Br)c2)O[C@]1(C)C12CC3CC(CC(C3)C1)C2 4745589 GGNYMGCTNMWANX-IBOPUYJASA-N 417.347 4.922 0 50 HJAA O=C(Cn1c(C(=O)c2ccccc2)nc2ccccc21)c1ccc(Br)cc1 8410085 LNWLCZMBADPIHH-UHFFFAOYSA-N 419.278 4.913 0 50 HJAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1)C1CCN([C@H]2CCSC2)CC1 12034224 DNSTVENCJDZHOE-SFTDATJTSA-N 414.640 4.649 0 50 HJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3ccccc3Cl)C2)c(C)c1 12706768 YGFJXGBDCNTVBZ-KRWDZBQOSA-N 414.933 4.928 0 50 HJAA Cc1ccc(Cl)cc1N1CCN(C[C@H](O)COc2ccc(C(C)(C)C)cc2)CC1 20109669 HLEPWEQWWFMPMJ-NRFANRHFSA-N 416.993 4.508 0 50 HJAA CCCn1ccc(NC(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)n1 20615932 NPRZZHFNIMSJEK-UHFFFAOYSA-N 419.432 4.965 0 50 HJAA CC(C)Oc1ccc2c(NC(=O)c3ccc4[nH]cnc4c3)nn(CC(F)(F)F)c2c1 72447416 QXWUFELYHCXJDZ-UHFFFAOYSA-N 417.391 4.514 0 50 HJAA COc1ccc([C@@H]2CCCCCN2CC(=O)Nc2ccccc2N2CCCC2)cc1 170596697 MUENPFGDQOVHMI-QHCPKHFHSA-N 407.558 4.851 0 50 HJAA Cc1nc(-c2ccccn2)sc1C(=O)NC1(c2ccc(Cl)cc2)CCOCC1 170613715 LZFKIQIIPUHLED-UHFFFAOYSA-N 413.930 4.603 0 50 HJAA CCn1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@H]2O)c(C)n1 253534525 KQSUPNWTORYXDA-XREQOXSPSA-N 412.618 4.969 0 50 HJAA CCOc1ccc(-c2nnc(-c3cc(OC)ccc3Br)o2)cc1OCC 1255042553 OFNWIMJPNVHIIO-UHFFFAOYSA-N 419.275 4.972 0 50 HJAA CCCN(Cc1ccccc1)Cc1cn(C2CCOCC2)nc1C(=O)OC(C)(C)C 1875357673 QPPGMXZJNYSCMX-UHFFFAOYSA-N 413.562 4.602 0 50 HJAA CC(C)c1ccc(C(=O)NC(=S)Nc2c(F)cc(F)cc2Br)cc1 678947 ZPZCXWJYWUPTAL-UHFFFAOYSA-N 413.287 4.978 0 50 HJAA O=C(CCCCC(=O)NCCCCc1ccccc1)NCCCCc1ccccc1 4613923 KOXOWKNSOKKECG-UHFFFAOYSA-N 408.586 4.825 0 50 HJAA CN1CCN(c2ccc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)cc2Cl)CC1 4820882 ZPJJMZKCVAWRCD-UHFFFAOYSA-N 422.356 4.541 0 50 HJAA O=C1c2n[nH]c(-c3ccccc3O)c2[C@@H](c2ccc(Cl)cc2)N1Cc1ccco1 5343407 HVPVWMSNZNCZPF-OAQYLSRUSA-N 405.841 4.774 0 50 HJAA aggregator Cc1oc(-c2cccc(Br)c2)nc1CSc1nc2ncccc2[nH]1 6877732 OYUOAWXYPUTRMO-UHFFFAOYSA-N 401.289 4.976 0 50 HJAA CC(C)Oc1cccc(C(=O)[C@@H]2CCCN(Cc3cccn3-c3nccs3)C2)c1 12386376 ZHBVDSLPFXOAJG-LJQANCHMSA-N 409.555 4.816 0 50 HJAA O=C(c1ccc(OC2CCN(Cc3ccc(F)cc3Cl)CC2)cc1)N1CCCC1 12386491 ZFAODSDDEOFNKT-UHFFFAOYSA-N 416.924 4.759 0 50 HJAA C[C@H](NC(=O)CCc1nnc(CCc2c[nH]c3ccccc23)o1)c1ccccc1Cl 12712639 KTUVUPYYUGZWSX-HNNXBMFYSA-N 422.916 4.800 0 50 HJAA FC(F)Oc1ccc(CN(CC2CCN(C3CCCC3)CC2)C[C@@H]2CCCO2)cc1 14968979 NCOXFWHJSYPOHH-QHCPKHFHSA-N 422.560 4.924 0 50 HJAA CC(C)(C)c1ccc(OC(=O)c2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2)cc1 17987399 GNLCHJHSIYMFMX-NHCUHLMSSA-N 405.494 4.883 0 50 HJAA COc1cccc(CC2(CO)CCN([C@H](C)CCc3c[nH]c4ccccc34)CC2)c1 20236124 BBOGYJOBBAGIKR-HXUWFJFHSA-N 406.570 4.815 0 50 HJAA CC(C)CC(=O)[C@@H]1CCCN(C(=O)c2ccc(-c3cccc4cccnc34)nc2)C1 67688864 VYYNDJHRLKFYEZ-HXUWFJFHSA-N 401.510 4.764 0 50 HJAA COCC1(C(=O)Nc2nn(-c3ccc(F)cc3)c3cccc(OC(C)C)c23)CCC1 72427836 OOGZTLPUJUQUBV-UHFFFAOYSA-N 411.477 4.707 0 50 HJAA CCc1ccccc1NC(=O)CN1C(=O)C(c2ccccc2)=NC12CCCCCC2 169765623 NIFQJDLJSSFBBK-UHFFFAOYSA-N 403.526 4.570 0 50 HJAA COc1ccc2[nH]cc(-c3nc(-c4ccccc4)c(-c4oc(C)cc(=O)c4O)[nH]3)c2c1 1848442743 HRVODZAQJASKSA-UHFFFAOYSA-N 413.433 4.868 0 50 HJAA COc1ccc(-c2nc(SC[C@H](O)c3ccc(CC(C)C)cc3)n[nH]2)c(OC)c1 1875256538 AICQGQQTXUCQKV-IBGZPJMESA-N 413.543 4.513 0 50 HJAA Cc1nc(-c2cc(C(=O)N(CCc3ccccn3)Cc3ccncc3)cs2)cs1 1875264541 IKSISVVMWHQBEY-UHFFFAOYSA-N 420.563 4.855 0 50 HJAA COC(=O)c1ccc(-c2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)c(OC)c1 1875335500 PNMKEGJHDLIGFG-UHFFFAOYSA-N 424.884 4.687 0 50 HJAA CC(C)[C@H]1CC[C@H](C(=O)N2CC[C@H](N=c3[nH]c(C4CC4)nc4c3CCC4)C[C@@H]2C)CC1 1875338349 UQZFCUKLQBLVAD-QIJZPMMNSA-N 424.633 4.518 0 50 HJAA CN(CC(=O)NCCc1ccccc1Cl)[C@@H](c1ccccc1)c1ccc(F)cc1 2332239361 KWMHHEAFFQJBHL-DEOSSOPVSA-N 410.920 4.859 0 50 HJAA O=C(COc1ccc(Cl)cc1Cl)Oc1ccc2c3c(c(=O)oc2c1)CCCC3 1131089 CAZCPWFWNPWUNS-UHFFFAOYSA-N 419.260 4.963 0 50 HJAA CCN(CC)[C@@H]1C(=O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1Cl 1175039 KUMGQXUTBQSYMW-ROUUACIJSA-N 407.739 4.897 0 50 HJAA O=C(Nc1nccs1)c1ccc(Oc2cccc(C(=O)Nc3nccs3)c2)cc1 1209778 RCSCUYLXQVNGFR-UHFFFAOYSA-N 422.491 4.897 0 50 HJAA COc1ccc(NC(=O)COc2ccc(Cl)cc2Br)cc1Cl 1212700 RJMGHEBHHNFSIF-UHFFFAOYSA-N 405.075 4.782 0 50 HJAA Cc1ccccc1O[C@H]1C(=O)N(Cc2ccc3c(c2)OCO3)[C@@H]1c1sccc1C 1421952 SFCGFPORNBCDLJ-LEWJYISDSA-N 407.491 4.625 0 50 HJAA C[C@]1(C(=O)NC(c2ccccc2)c2ccccc2)CC1(Br)Br 2755301 LJBLMRZTIJCXFB-QGZVFWFLSA-N 423.148 4.788 0 50 HJAA Cc1ccc2c(nc3s/c(=C\c4ccc(-c5ccc(F)cc5F)o4)c(=O)n32)c1C 3004746 LRUOUUNKSMFDKQ-GRSHGNNSSA-N 408.429 4.612 0 50 HJAA C[C@H]1CCCCN1C(=O)c1ccccc1NC(=O)c1cccc(Br)c1 4841231 YODPUSNSHXPUIZ-AWEZNQCLSA-N 401.304 4.716 0 50 HJAA CCCCC(=O)N[C@H](NC(=S)Nc1ccc(C)cc1C)C(Cl)(Cl)Cl 5261143 BQVVCAXTRJRTQB-CQSZACIVSA-N 410.798 4.593 0 50 HJAA Cc1cc(S[C@@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)nc(C(C)C)n1 5536906 LXWJKFPJEXZMHU-CQSZACIVSA-N 408.738 4.720 0 50 HJAA Cc1cc(-c2ccnc(-n3ncc(C(=O)N4CCC[C@@H](C)C4)c3C3CC3)n2)c(C)s1 11783410 KTSQGJDKLRZBOD-CQSZACIVSA-N 421.570 4.757 0 50 HJAA CCOC(=O)[C@]1(CCc2ccccc2)CCCN(C(=O)Nc2cccc(C(C)=O)c2)C1 11933895 KQDVNZWBOIQQMY-VWLOTQADSA-N 422.525 4.699 0 50 HJAA CN(Cc1cscn1)C(=O)[C@H]1CC12CCN(Cc1cccc(-c3ccco3)c1)CC2 12038937 PPQZBXFSLXKTNW-OAQYLSRUSA-N 421.566 4.664 0 50 HJAA CCc1ccc(CN2CCC(CCC(=O)Nc3ccc(OC)cc3OC)CC2)cc1 14958881 UHXQAWQESIFHCC-UHFFFAOYSA-N 410.558 4.897 0 50 HJAA CCc1cc(C(=O)Nn2c(=S)[nH]c3sc4c(c3c2=O)CCCCCC4)cs1 17091975 MICPNNRYUASVSQ-UHFFFAOYSA-N 419.597 4.787 0 50 HJAA COc1cc(-c2nnc(SCc3ccc(F)cc3Cl)n2C)cc(OC)c1OC 17093722 QRUHDTZTVHMCSO-UHFFFAOYSA-N 423.897 4.593 0 50 HJAA CCC(C)(C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](O)CC(=O)O3)[C@@H]21 43772734 RYMZZMVNJRMUDD-QCRKCNTASA-N 418.574 4.586 0 50 HJAA in-vitro CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)Nc4cc(Cl)ccc4C)c3)C(=O)[C@@H]12 100886283 LTYWCVNBSFTFAT-SKRQURTPSA-N 420.896 4.602 0 50 HJAA 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 230209341 BYOXXAISBYDIEU-TULHEPLVSA-N 416.558 4.580 0 50 HJAA Cc1csc(Oc2ccc(NS(=O)(=O)c3cnc(Cl)c(C)c3)cc2F)n1 241367974 MIWIUNFKZYCRHI-UHFFFAOYSA-N 413.883 4.541 0 50 HJAA FC(F)(F)c1ccc(-c2noc(-c3cc4n(n3)C[C@H](c3ccccc3)OC4)n2)cc1 263619408 YOQDKZWCRJUINX-GOSISDBHSA-N 412.371 4.890 0 50 HJAA CN1CCC2(CC1)C[C@@H](NC(=O)c1cc(-c3ccccc3)ns1)c1ccccc1O2 468479669 QRSNMJCWBNBEAD-HXUWFJFHSA-N 419.550 4.528 0 50 HJAA NCc1ccc(-c2cccc(C(=O)N3CCC[C@@H](c4nc5ccccc5[nH]4)C3)c2)cc1 1875351444 WFUUNRJIXZKQFS-JOCHJYFZSA-N 410.521 4.708 0 50 HJAA Cc1c(Br)cccc1C[C@H](CO)CN[C@H](CC(C)C)c1ccccn1 2325841879 ISADJHXGLWDYAT-LAUBAEHRSA-N 405.380 4.681 0 50 HJAA CCc1cc2c(=O)n(-c3ccccc3)c(SCC(=O)c3ccccc3)nc2s1 726956 JVLCGWQONFTWLW-UHFFFAOYSA-N 406.532 4.985 0 50 HJAA COc1ccc(C)cc1NC(=O)C1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1 792510 PKIJKJAKDIUOBW-UHFFFAOYSA-N 408.542 4.792 0 50 HJAA COc1ccc2ccc(OC)c(/C=C3\NC(=O)N(Cc4ccc(Cl)cc4)C3=O)c2c1 2736092 GZTCMKRZUYPTGX-NDENLUEZSA-N 422.868 4.603 0 50 HJAA O=C(C[C@@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1cccs1 2841080 RPQMVGFKVYSBJQ-VWLOTQADSA-N 413.498 4.909 0 50 HJAA O=C(NCc1ccccc1C(F)(F)F)[C@H]1CC12CCN(C[C@H]1CC=CCC1)CC2 11908944 WBGUEYUFNMZGOH-FXAWDEMLSA-N 406.492 4.780 0 50 HJAA O=C(Nc1ccccn1)c1cc(-c2cccnc2)nc2ccc(Br)cc12 17441155 ZPUFDSAZTIMRDP-UHFFFAOYSA-N 405.255 4.707 0 50 HJAA CCc1c(C)nc(-c2ccc(Cl)cc2)n(CC(=O)Nc2ccc(C)cc2C)c1=O 169756924 BXDAAXLZMMYXLX-UHFFFAOYSA-N 409.917 4.690 0 50 HJAA Cc1ncc2c(n1)[C@@]1(CCCN(C(=O)CCc3ccc(-c4cccs4)o3)C1)CC2 1704337042 RDYBXNZKNBDBEW-QHCPKHFHSA-N 407.539 4.546 0 50 HJAA COc1ccc(-c2nc(SC[C@@H](O)c3ccc(CC(C)C)cc3)n[nH]2)c(OC)c1 1875256539 AICQGQQTXUCQKV-LJQANCHMSA-N 413.543 4.513 0 50 HJAA CC(C)(NS(=O)(=O)c1ccc(Oc2ccccc2)c(Cl)c1)c1nccs1 1875258973 YPBKCCLFAOWAIG-UHFFFAOYSA-N 408.932 4.802 0 50 HJAA CC[C@@H](NC(=O)CCc1cncc2ccccc12)[C@@H](O)c1c(F)cccc1Cl 2325737215 BETKOWVXWBRENG-DENIHFKCSA-N 400.881 4.588 0 50 HJAA COC(=O)c1c(NC(=O)c2cnccn2)sc(C)c1-c1ccc(Cl)cc1Cl 679823 FQBOUHNIFUFQCI-UHFFFAOYSA-N 422.293 4.859 0 50 HJAA CC(C)(C)NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 870082 YFUBHCIDJZVSIN-UHFFFAOYSA-N 422.550 4.610 0 50 HJAA Cc1ccc(C(=O)Nc2nc3n(n2)[C@H](c2ccccc2)C[C@H](c2ccccc2)N3)cc1 1078007 MVZSXGUZYVRFII-YADHBBJMSA-N 409.493 4.985 0 50 HJAA CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C)c3ccccc32)cc1 1225935 VMTHSBSXUYEGFL-PGAZUGQPSA-N 409.485 4.656 0 50 HJAA biogenic COC(=O)C(NC(=O)c1ccccc1)=C1C=C(c2ccccc2)OC(c2ccccc2)=C1 2690332 QRDTVMXXXUWLML-UHFFFAOYSA-N 423.468 4.956 0 50 HJAA O=C(CSc1nccc(-c2ccc(F)cc2)n1)Nc1ccc(OC(F)(F)F)cc1 2791626 BFSLDVMJTCBBAV-UHFFFAOYSA-N 423.391 4.912 0 50 HJAA COc1ccc(OCCSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1 2827551 BNQIOWALGLVGNV-UHFFFAOYSA-N 404.491 4.565 0 50 HJAA O=C(NCc1ccccc1)C(=O)c1cn(Cc2ccccc2Cl)c2ccccc12 6659307 WZYZFYQDAAJYFN-UHFFFAOYSA-N 402.881 4.842 0 50 HJAA O=C(CCC1CCN(Cc2cccc3nonc23)CC1)Nc1ccc(F)c(Cl)c1 12594872 BXLSUYDWRGNSPJ-UHFFFAOYSA-N 416.884 4.646 0 50 HJAA COc1ccc(NC(=O)CC[C@H]2CCCN(C3Cc4ccccc4C3)C2)cc1Cl 14948739 JJPAOVCFIKSWBL-QGZVFWFLSA-N 412.961 4.947 0 50 HJAA CCn1ncc(CN2CCCC23CCN(c2cc(C)nc4ccccc24)CC3)c1C 72480264 SOQIBMZOCSDSMW-UHFFFAOYSA-N 403.574 4.703 0 50 HJAA O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H]2CC[C@H]3[C@@H](CC[C@H]21)C3(Cl)Cl 239310275 IHGXONDQOAQJQW-ZSAUSMIDSA-N 403.147 5.244 0 50 HJAA CC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Br)cc1 1775968819 MFNHYSFJMFRNBB-UHFFFAOYSA-N 423.115 4.759 0 50 HJAA O=C(/C=C/c1nc2ccccc2o1)N[C@H](Cc1ccc(Cl)cc1)c1ccccn1 1875255117 GMRHOUXOGAOEET-DRUFCSCSSA-N 403.869 4.990 0 50 HJAA Cc1nn(C)c(Oc2cccnc2)c1CN1CCC(c2c[nH]c3cc(F)ccc23)CC1 2325719923 OJDUBOAPRNDXMY-UHFFFAOYSA-N 419.504 4.916 0 50 HJAA Cc1cc(F)ccc1C1CCN(C(=O)N[C@@H](Cc2ncc[nH]2)c2ccccc2)CC1 2325744021 XHTRVKDSLMGVIY-QFIPXVFZSA-N 406.505 4.730 0 50 HJAA COc1cccc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3S2)c1O 754335 BWCPGXSVXRCGOT-LJQANCHMSA-N 409.463 4.726 0 50 HJAA CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1ccc(I)cc1 826633 ZOBYHTYCKSCOOK-PWSUYJOCSA-N 410.082 4.821 0 50 HJAA Cc1cc(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2ccc(Cl)cc12 952901 YJXYUPFWJKPEHP-UHFFFAOYSA-N 400.887 4.699 0 50 HJAA O=C(C1CCCCC1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@H]1CCCO1 11873772 BKOKIIRMLBQNSX-HSZRJFAPSA-N 416.581 4.626 0 50 HJAA Cc1[nH]c2c(C(=O)N3CCC[C@](CO)(Cc4cccc(Cl)c4)C3)cccc2c1C 11999668 NYDOBLMAQUNCSR-DEOSSOPVSA-N 410.945 4.896 0 50 HJAA CCN(CC)C(=O)C1CCN(Cc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)CC1 12022135 UMZAJMAOOXEYKK-UHFFFAOYSA-N 423.479 4.749 0 50 HJAA CCN(Cc1ccncc1)[C@H]1CCCN(C(=O)Nc2cccc(C(F)(F)F)c2)C1 12305585 JJIFHOXPBIOBGL-IBGZPJMESA-N 406.452 4.619 0 50 HJAA Cc1cc(C)c2c(C)c(C(=O)Nc3ccc(Oc4ccccc4Cl)cc3)oc2c1 238899619 GVGKJKHSTFURDI-UHFFFAOYSA-N 405.881 7.056 0 50 HJAA COC(=O)C1=C(C(=O)OC)[C@]2([Si](C)(C)C)C3=C([C@H]4CC[C@H]3C4)[C@H]1[C@H]2[Si](C)(C)C 257356176 GNXSXLLAJRJPEL-QFSNGRKESA-N 418.682 4.786 0 50 HJAA O=C(O)CN(Cc1ccc(F)c(F)c1)C(=O)OCC1c2ccccc2-c2ccccc21 725241096 XBSLWNOSNIFXOV-UHFFFAOYSA-N 423.415 4.801 0 50 HJAA Cc1ccc([C@@H](O)c2ccccn2)cc1NC(=O)c1ccc(N(C)c2ccccc2)nc1 774299019 WAGWDOMDLHMMKX-RUZDIDTESA-N 424.504 4.887 0 50 HJAA CN(c1ccccc1)c1cc(NC[C@@H](CO)Cc2ccc(C(F)(F)F)cc2)ncn1 1875279532 UFHINZZTBHMABF-KRWDZBQOSA-N 416.447 4.526 0 50 HJAA O=C(N[C@@H](c1ccccc1)c1nc2ccccc2o1)[C@@H](O)c1ccc(F)c(Cl)c1 2325793228 LUUISQZCQIZCRK-PMACEKPBSA-N 410.832 4.560 0 50 HJAA COC(=O)c1c(NC(=O)CSc2cc(C)c3ccccc3n2)sc(C)c1C 715710 QPOUBDXFNZSMCY-UHFFFAOYSA-N 400.525 4.739 0 50 HJAA O=C(O)CCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCCCC2 722393 YXHCZKGTYLISLW-UHFFFAOYSA-N 420.918 4.726 0 50 HJAA COc1ccc(Cl)cc1NC(=O)CSCc1cccc(Br)c1 754781 MWTMBEIQGTTWAH-UHFFFAOYSA-N 400.725 4.983 0 50 HJAA CCOC(=O)COc1cc2oc(C)c(Oc3ccc(F)cc3)c(=O)c2cc1CC 1153279 ZAESBTPPFIZVIR-UHFFFAOYSA-N 400.402 4.537 0 50 HJAA CCSc1nnc2c(n1)O[C@H](c1cccc(Cl)c1)N(C(C)=O)c1ccccc1-2 1159625 KVBYWVBMVFCEMO-LJQANCHMSA-N 412.902 4.748 0 50 HJAA CCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)cc1 1168515 IKDHOQVBERVWBP-OJKWPBSESA-N 423.512 4.830 0 50 HJAA CC(C)(C)c1cc(C(=O)CSc2nnnn2-c2ccccc2)cc(C(C)(C)C)c1O 2471991 MZHXJBMTKIQSCD-UHFFFAOYSA-N 424.570 4.938 0 50 HJAA O[C@H](COCCC12CC3CC(CC(C3)C1)C2)CN1CCC(Cc2ccccc2)CC1 4184078 KQYNPTCCFSOPHG-UXUBKHOLSA-N 411.630 4.925 0 50 HJAA Cc1ccc(NC2=NC(=O)C[C@H](C(=O)Nc3ccc(Cl)c(Cl)c3)S2)cc1 9108987 MIHYSFPZVRRFOA-OAHLLOKOSA-N 408.310 4.741 0 50 HJAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)c2ccccc2)CC1 11938177 NFRNCXHRQVYQHZ-UHFFFAOYSA-N 413.565 4.945 0 50 HJAA Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(C/C=C/c4ccccc4)CC3)cc2)n1 12204834 PDWZWAOMZJCPQD-RMKNXTFCSA-N 414.553 4.853 0 50 HJAA CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(C(=O)Nc2ccccc2SC)CC1 12205677 NTVFNAORGMKPFM-KRWDZBQOSA-N 420.575 4.545 0 50 HJAA COCCN1CCC(CN(Cc2ccncc2)Cc2ccccc2-c2ccco2)CC1 12308969 RERFBEIGUWGAKD-UHFFFAOYSA-N 419.569 4.702 0 50 HJAA Cn1c(SCc2ccccc2)nnc1[C@@H]1CCCN(Cc2cc3ccccc3[nH]2)C1 14989903 KSAASYAGMQMISL-HXUWFJFHSA-N 417.582 4.968 0 50 HJAA Cc1nc2sccn2c1CN1CCC[C@H](C(=O)c2cccc(C(F)(F)F)c2)C1 55099459 DFLAFUREHOQTRD-HNNXBMFYSA-N 407.461 4.818 0 50 HJAA COc1cccc(C2=NN3[C@H](c4cccc(OC)c4OC)Oc4ccccc4[C@H]3C2)c1 248256091 SJKKQECZBQOZOQ-BWKNWUBXSA-N 416.477 4.955 0 50 HJAA O=C1N(Cc2ccccc2)CCC[C@]12CCCN2Cc1cccc(CC(F)(F)F)c1 2356147967 ATDKOBZHFMEHGQ-QHCPKHFHSA-N 416.487 4.949 0 50 HJAA CCOC(=O)c1cc(C(=O)c2ccc(OC)c(OC)c2)n2c1cc(C)c1ccccc12 633216 NFMMIMIGWDPKIT-UHFFFAOYSA-N 417.461 4.826 0 50 HJAA O=C(CSc1nnc2sc3ccccc3n12)Nc1cccc(C(F)(F)F)c1 729883 JETPZJRESAMZSP-UHFFFAOYSA-N 408.430 4.694 0 50 HJAA COc1cccc(C(=O)COC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c1 991857 LFPPPILICCXHLL-UHFFFAOYSA-N 423.852 4.641 0 50 HJAA COc1cc(C=O)ccc1OC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 1171012 VSOFLYQGKWFFEX-UHFFFAOYSA-N 416.408 4.719 0 50 HJAA O=C(Nc1ccc(F)cc1F)c1ccc(COc2c(F)c(F)cc(F)c2F)o1 2084231 JPNXGVPMTIHIOE-UHFFFAOYSA-N 401.262 4.946 0 50 HJAA COc1ccccc1NC(=O)Nc1nnc(CSCc2ccc(F)cc2)s1 2326995 ZRNQHKRFJQFTDP-UHFFFAOYSA-N 404.492 4.763 0 50 HJAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)Nc1ccc(Br)cc1C(=O)O 4826489 SOOAIZBDJIVQCV-SNVBAGLBSA-N 412.667 4.515 0 50 HJAA CCOC(=O)c1ccc(NC(=O)CSc2nc(C)cc(-c3ccc(C)cc3)n2)cc1 4869932 QTYFZLSBXCALMY-UHFFFAOYSA-N 421.522 4.668 0 50 HJAA O=C(/C=C/c1cccc(F)c1)N1CCC(n2c([C@@H]3CCCO3)nc3ccccc32)CC1 12184208 FXFSVSJOWKLOCH-YSESTWPTSA-N 419.500 4.904 0 50 HJAA COc1cccc(CCNC(=O)[C@@H]2CC23CCN(CC[C@H](C)c2ccccc2)CC3)c1 12202953 XZLZRLMQCNVOJD-OFVILXPXSA-N 420.597 4.650 0 50 HJAA OC[C@@]1(Cc2cccc(Cl)c2)CCCN(Cc2c[nH]nc2C2CCCCC2)C1 12306653 FYCOZDXJCRMPHO-HSZRJFAPSA-N 401.982 4.928 0 50 HJAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)CC2CCCC2)C3)s1 14988452 OBYSTOHWQMHRTC-QGZVFWFLSA-N 401.503 4.757 0 50 HJAA CCN(CC)C(=O)C1CCN(Cc2nc(-c3cccc4ccccc34)oc2C)CC1 15071225 OJSQCFZVOXWNFL-UHFFFAOYSA-N 405.542 4.884 0 50 HJAA CCCCn1c(=O)c(C(=O)Nc2ccccc2Br)c(O)c2ccccc21 100498474 YZDVQVBDEXSRPF-UHFFFAOYSA-N 415.287 4.522 0 50 HJAA Cc1ccccc1N1O[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@H]1c1cccs1 240122369 VXIZPLTWUXWILF-AQNXPRMDSA-N 424.909 4.761 0 50 HJAA CCC(C)(C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](O)CC(=O)O3)[C@H]21 248290035 RYMZZMVNJRMUDD-BICNUUGESA-N 418.574 4.586 0 50 HJAA biogenic CS(=O)(=O)c1ccc(C(=O)Nc2cccc(Cl)c2SCC(F)(F)F)cc1 2325733819 KKDVFGUQGRFONX-UHFFFAOYSA-N 423.865 4.650 0 50 HJAA O=C(O)Cn1c(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc2ccccc21 537914 ILNRQFBVVQUOLP-UHFFFAOYSA-N 411.870 4.755 0 50 HJAA investigational Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)COc4ccccc4)c3)nc2c1 1179548 VFKBRYIRHYGLIR-UHFFFAOYSA-N 417.490 4.695 0 50 HJAA Cc1ccc(S(=O)(=O)Nc2ccc(OC(=O)c3ccc(Cl)cc3)cc2)cc1 1212860 HFFABKTXCSORHJ-UHFFFAOYSA-N 401.871 4.668 0 50 HJAA COc1ccccc1N1CCN(c2nc(C(F)(F)F)nc3c(C)cc(C)cc23)CC1 2848342 VPYIOIATXJDICH-UHFFFAOYSA-N 416.447 4.601 0 50 HJAA CN(c1ccccc1C(=O)Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1 2851090 BNKWACOZRGETEK-UHFFFAOYSA-N 418.877 4.557 0 50 HJAA CC(C)[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N1C(=O)c2ccccc2C1=O 4289864 ACTIGTWQXLDRAH-INIZCTEOSA-N 424.806 4.618 0 50 HJAA CCOC(=O)c1c(NC(=S)Nc2cc(C)n(C)n2)sc(C)c1-c1ccccc1 6401968 XQIKCASZKVFLDV-UHFFFAOYSA-N 414.556 4.751 0 50 HJAA O=C(Nc1ccc(-c2ccco2)cc1)[C@H]1CCCN(Cc2nc3ccc(F)cc3[nH]2)C1 12300403 WOBCKBPSHZXGRK-KRWDZBQOSA-N 418.472 4.813 0 50 HJAA O=C(CCC1CCN(Cc2nc3c(s2)CCCC3)CC1)N1CCc2ccccc2C1 12459281 MGHCUBIETQKYQX-UHFFFAOYSA-N 423.626 4.599 0 50 HJAA CC(C)NC(=O)[C@@H]1C[C@@H](NC2CCCCCC2)CN1Cc1ccc2ccccc2c1 23362840 LECXXKZKIKWNSF-RPBOFIJWSA-N 407.602 4.620 0 50 HJAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 239090913 HKHQLIVJCSXRRW-ZKQYANHXSA-N 423.553 4.840 0 50 HJAA biogenic C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@H](C[C@@H]5[C@@H]4C[C@H](O)[C@@H]4C[C@H](O)CC[C@]45C)[C@@H]3CN2C1 255989515 NEMWYOKGHGSVSC-SJKMUORZSA-N 415.662 4.563 0 50 HJAA biogenic O=C(c1ccc(CSc2ccccn2)cc1)N1CCCN(c2ccccc2)CC1 828157771 LUZIDIPAKOVGAS-UHFFFAOYSA-N 403.551 4.726 0 50 HJAA CCOC(=O)C1=CN(c2ccc(C)c(C)c2)C=C(C(=O)OCC)C1c1ccsc1 720127 IBJHOGXVLHWPTK-UHFFFAOYSA-N 411.523 4.863 0 50 HJAA O=C(NC1CCCCCC1)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1 720209 HDRGISXBHLKXRU-UHFFFAOYSA-N 408.836 4.730 0 50 HJAA Cc1sc(NC(=O)Cc2c(F)cccc2Cl)c(C(N)=O)c1-c1ccccc1 1056011 ALVRQVBMBQBVSA-UHFFFAOYSA-N 402.878 4.796 0 50 HJAA CN1C(=O)S/C(=C\c2ccc(OCc3ccc(F)cc3)c(Br)c2)C1=O 1186832 VFHWEBBEXWMPDE-SXGWCWSVSA-N 422.275 4.833 0 50 HJAA COc1ccc([C@@H]2OC(=O)N(CCC3=CCCCC3)[C@@]2(O)c2ccc(OC)cc2)cc1 1422799 VSSWJASGGVCXDE-UKILVPOCSA-N 423.509 4.933 0 50 HJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)C3(c4ccccc4)CC3)C2)c(C)c1 11874578 JKVQGKQHVKQIJF-FQEVSTJZSA-N 420.553 4.693 0 50 HJAA O=C(Cn1cc2ccccc2n1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(F)cc1 11934152 MBWFRRXISLSBKX-SANMLTNESA-N 424.479 4.831 0 50 HJAA Cc1ccc(-n2ncc3c2CCC[C@H]3NC(=O)Cc2cn(C)c3ccccc23)cc1C 12195203 ITUHNDBUVIVRAM-HSZRJFAPSA-N 412.537 4.717 0 50 HJAA Cc1cccn2c(CN(C)[C@H]3CCCc4ccccc43)c(C(=O)N3CCCCC3)nc12 12299728 YRHBINDZPIYLBV-QFIPXVFZSA-N 416.569 4.778 0 50 HJAA O=C(COc1ccccc1)N(Cc1cccnc1)C[C@@H]1CCCN(C2CCCCC2)C1 12447865 BGNIKHYSZSXTBI-HSZRJFAPSA-N 421.585 4.534 0 50 HJAA COc1ccc(F)c(CN2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)c1 12575094 BKJWOFDKLWVZHY-UHFFFAOYSA-N 411.439 4.670 0 50 HJAA Cc1cc(N2CCN(C(=O)CCCc3c[nH]c4ccccc34)CC2)nc2ccccc12 13727579 AZXPZBQZAANVLJ-UHFFFAOYSA-N 412.537 4.696 0 50 HJAA O=C1S/C(=C/c2ccc(I)cc2)C(=O)N1c1ccccc1 16671497 NJHLILLHKDPXRM-GXDHUFHOSA-N 407.232 4.532 0 50 HJAA C[C@H](NC(=S)N1CCN(Cc2c(Cl)cccc2Cl)CC1)c1ccccc1 17087870 PLPZJDHCFNECTD-HNNXBMFYSA-N 408.398 4.747 0 50 HJAA Cc1cc2nc(-c3ccc(NC(=O)c4ccc5c(c4)OCCO5)cc3O)oc2cc1C 109508172 ZBKAONPQLBAELB-UHFFFAOYSA-N 416.433 4.841 0 50 HJAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccccc2OC)cc1 239433476 XSYIZUWAJHLRBD-URXFXBBRSA-N 420.896 5.600 0 50 HJAA Cc1n[nH]c(O)c1C(c1ccc(OCc2cccc(Cl)c2)cc1)c1c(C)n[nH]c1O 252494636 OARJEEXMCWXZMX-UHFFFAOYSA-N 424.888 4.573 0 50 HJAA CC[C@@H](C)[C@@H](NC(=O)C1(c2ccc(OC)cc2)CCOCC1)c1nc2ccccc2[nH]1 252536285 IBNFVIAQJZNQJP-VGOFRKELSA-N 421.541 4.523 0 50 HJAA O[C@]1(c2ccc(F)cc2)CCN([C@@H](c2ccccc2)c2nc(-c3ccccc3)no2)C1 777739666 XRNBUVBQKLIWAJ-WIOPSUGQSA-N 415.468 4.559 0 50 HJAA COc1ccccc1-c1cccc(C(=O)N(C)C[C@@H]2CCN(c3ccccc3)C2)c1 952874130 WZVIXKSILZZYEI-FQEVSTJZSA-N 400.522 4.961 0 50 HJAA Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)N(C)CC1(CO)CCCC1 952979449 TUZCKWSLZDDMHG-UHFFFAOYSA-N 407.510 4.945 0 50 HJAA O=C1Cc2cc(CCCC(=O)N3CC[C@H](Cc4ccc(C(F)F)cc4)C3)ccc2N1 1875260545 FJSXLPXRLDUEBU-GOSISDBHSA-N 412.480 4.533 0 50 HJAA O=C(N[C@@H]1CC[C@H]2C[C@H]21)c1cc(-c2ccncc2)nc2ccc(Br)cc12 1875264801 GZBVFUBAUJLZLD-JCKWVBRZSA-N 408.299 4.588 0 50 HJAA O=C(Nc1nnc(-c2ccc(C(F)(F)F)cc2)s1)[C@@H]1CCC[C@@H]2[C@@H]1C2(F)F 2325823086 FAURKWZIXVJPEP-IJLUTSLNSA-N 403.376 4.844 0 50 HJAA CCc1sc(C(=O)Nc2cc(Cl)c(OC)cc2OC)cc1Br 1052170 KYHVLKWTXYWHTH-UHFFFAOYSA-N 404.713 4.996 0 50 HJAA CCc1ccc(O[C@H](C)c2nnc(SCC(=O)c3ccc(OC)cc3)n2C)cc1 1061355 KWBIEXNWWNFILR-OAHLLOKOSA-N 411.527 4.501 0 50 HJAA Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)c2cc[nH]n2)CCCCC1 1089581 UERBWIQXOIOXOH-UHFFFAOYSA-N 420.513 4.604 0 50 HJAA CCCCOC(=O)N[C@H](OC(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl 2141157 YQELCXDPXCRCHL-GFCCVEGCSA-N 403.089 4.719 0 50 HJAA O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccccc1F 2305581 MJETZVNHYRRMRC-UHFFFAOYSA-N 423.494 4.935 0 50 HJAA COC(=O)c1c(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)sc2c1CCCCC2 2752497 FKRKKBXLMWKPQH-GFCCVEGCSA-N 407.919 4.863 0 50 HJAA O=C(Nc1cccc(-c2ccc(F)cc2)c1)[C@@H]1CCCN(C(=O)CC(F)(F)F)C1 11662004 BOZXMDLBXLEZFH-MRXNPFEDSA-N 408.395 4.622 0 50 HJAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)Nc2ccc(F)cc2)CC1 12705784 NOSODVSZSPXVJS-UHFFFAOYSA-N 418.896 4.899 0 50 HJAA Cc1nc(NC(=O)c2cccc(Cl)c2Cl)ccc1I 13281427 DBMPLVITUAMPHT-UHFFFAOYSA-N 407.038 4.554 0 50 HJAA O=C(O)c1cc(-c2ccc(I)cc2)nc2ccc(Cl)cc12 15856613 LNEXKEVIFDKVEO-UHFFFAOYSA-N 409.610 4.858 0 50 HJAA Cc1nn(Cc2ccc(Cl)cc2)c2nc(-c3ccn(C)n3)cc(C(F)(F)F)c12 20605263 HVGDEAFXKCBYQD-UHFFFAOYSA-N 405.811 4.861 0 50 HJAA F[C@H](C(F)(F)F)C(F)(F)Oc1ccccc1Nc1nc(Cl)nc(Cl)n1 22016242 QWFDPSLKXVMUFJ-SSDOTTSWSA-N 407.101 4.794 0 50 HJAA Fc1ccccc1N1CCN([C@@H]2CCCN(Cc3cccc(C(F)(F)F)c3)C2)CC1 22851670 OKBKJACRDYXVLB-HXUWFJFHSA-N 421.482 4.631 0 50 HJAA CN(CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)CCC(=O)O 38990717 SAIPSZMZTANCFE-GOSISDBHSA-N 409.404 4.539 0 50 HJAA biogenic,in-vitro Cc1cc(NC(=O)OCc2ccccc2)nn1-c1ccccc1C(=O)OC(C)(C)C 63110858 VARLGIVRKZZUDL-UHFFFAOYSA-N 407.470 4.885 0 50 HJAA COc1ccc(Cn2c(=O)c(CN3C[C@H]4CC[C@H]3C4)cc3cc4c(cc32)CCC4)cc1 104516119 IZSOWPZWUARSHI-CYFREDJKSA-N 414.549 4.531 0 50 HJAA COc1ccc2[nH]c3c(c2c1)CN(C(=O)CCn1ccc2ccc(Cl)cc21)CC3 170625250 DORDWWPRDKDXAC-UHFFFAOYSA-N 407.901 4.760 0 50 HJAA biogenic Cc1cccc([C@@H]2CCCCCN2C(=O)c2cccc(NC(=O)[C@@H]3CCCO3)c2)c1 170630383 JRZNROIBPINRIP-GOTSBHOMSA-N 406.526 4.870 0 50 HJAA COc1ccc(Cl)cc1C[C@H]1CCCN(C(=O)c2cnc3snc(C)c3c2)C1 1875260193 MBHITEPJQOAXDA-CQSZACIVSA-N 415.946 4.757 0 50 HJAA C[C@@H](c1ccc(Oc2ccccc2)cc1)N1CCC(C(=O)Nc2cnccn2)CC1 1875263382 PHZBHLXAQGVSFF-SFHVURJKSA-N 402.498 4.681 0 50 HJAA CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc(Cl)c2Cl)CC(=O)N1 872731 MUPMGAAQEWVTRH-MRXNPFEDSA-N 404.293 4.657 0 50 HJAA COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@@H]1O[C@H]2[C@@H](C)[C@H]1C 1584599 RNIZTMIJCBCDBR-XJSVZPCESA-N 414.454 4.515 0 50 HJAA Cc1c(Cl)c(C(F)(F)F)nn1CCCNC(=O)c1ccc(Cl)cc1Cl 2800132 YDAYQQJBGRISFY-UHFFFAOYSA-N 414.642 4.991 0 50 HJAA CCC(CC)COC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C2 4912729 KUYRXAIGLWLKOM-KRWDZBQOSA-N 413.514 4.846 0 50 HJAA CCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O 5952041 GFBUZDLCXPCTRE-JKSUJKDBSA-N 413.495 4.587 0 50 HJAA CCOC(=O)[C@@]1(C/C=C/c2ccccc2)CCCN(C(=O)c2sc(C)nc2C)C1 12315751 LOJKKGCPJKUZRY-UJVYDMDKSA-N 412.555 4.649 0 50 HJAA O=C(c1ccc(OC2CCN([C@@H]3CCc4ccccc4C3)CC2)cc1)N1CCCCC1 12430329 KFHBNDVSFLKLDW-XMMPIXPASA-N 418.581 4.713 0 50 HJAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cnn(C)c2)c(C)c1C 12718978 DDKDXYRKLKZEGD-RUZDIDTESA-N 400.526 4.675 0 50 HJAA CCc1sc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c(C(=O)OC)c1-c1ccccc1 17090324 KCKYVNCGERSSQD-CABCVRRESA-N 415.511 4.594 0 50 HJAA CCN1CCC[C@H](NC(=O)c2ccccc2Nc2ccnc3c(Cl)cccc23)C1 71770921 JJMUFOYJVPDJMZ-INIZCTEOSA-N 408.933 4.846 0 50 HJAA Cc1ccc([C@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 221538167 CPAAZTTVXJKSDW-QFIPXVFZSA-N 401.462 4.702 0 50 HJAA Cc1cc(NC(=O)CS[C@@H](C)c2nc3ccccc3[nH]2)n([C@@H]2C[C@H]3CC[C@H]2C3)n1 252511460 HBGOOIRYGKRXTL-IUVQAAGXSA-N 409.559 4.862 0 50 HJAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](OC(=O)CCN5CCCC5)CC[C@@]43C)[C@H]1CCC2=O 253487247 HKTXNASFTOEERZ-ISKYWQPHSA-N 413.602 4.916 0 50 HJAA COc1cc2c(cc1O)CCN(C(=O)C[C@@H](c1ccc(Cl)cc1)n1cccc1)[C@@H]2C 952963935 MXQHMOVHAKUJKZ-IERDGZPVSA-N 424.928 4.981 0 50 HJAA NC(=O)CC[C@@H]1CCCN(Cc2cccc(Oc3cccc(C(F)(F)F)c3)c2)C1 952988827 KZHBFMFCXBELBF-INIZCTEOSA-N 406.448 4.975 0 50 HJAA C[C@@H](NC(=O)c1cc2oc(Br)cc2[nH]1)c1cccc(N2CCCC2)c1 1875311377 XERFLBFAHBALGG-GFCCVEGCSA-N 402.292 4.615 0 50 HJAA Cc1cc(C)cc(-n2nc(CC(C)C)nc2C[C@H](C)N(C)C(=O)OC(C)(C)C)c1 1875347768 SAAIEYDQDHIOKJ-SFHVURJKSA-N 400.567 4.881 0 50 HJAA COc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(OC)c(OC)c4)sc3n2)c1 1026511 MBNJGJBWWQSCMM-UHFFFAOYSA-N 420.490 4.802 0 50 HJAA COc1ccc(-n2nc3cc(C)c(NC(=O)Cc4ccccc4)cc3n2)cc1Cl 1166718 DRVSLKFSGXHJOK-UHFFFAOYSA-N 406.873 4.572 0 50 HJAA COc1cccc(NC(=O)Nc2nnc(-c3ccccc3Br)s2)c1 1254493 OTLNFWDGTIENCL-UHFFFAOYSA-N 405.277 4.620 0 50 HJAA O=C1[C@@H](Oc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)N1Cc1ccc(Cl)cc1 1446151 LCYBVSBCONNXHF-YADHBBJMSA-N 407.853 4.600 0 50 HJAA Cc1c(Cl)c(-c2nc3c4c5c(sc4ncn3n2)C[C@H](C(C)(C)C)CC5)nn1C 2798086 JPPLJSWLAWDNHJ-LLVKDONJSA-N 414.966 4.852 0 50 HJAA O=C(Nc1cc(Cl)ccc1O)c1ccc(C(=O)Nc2cc(Cl)ccc2O)cc1 2849880 QORGPXATKVBYRB-UHFFFAOYSA-N 417.248 4.909 0 50 HJAA CC(=O)c1cccc(OCc2cc(C(=O)N[C@H](c3ccccc3)c3ccco3)no2)c1 11879907 BWVKRDHIOLLGPA-HSZRJFAPSA-N 416.433 4.569 0 50 HJAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cccc3cccnc23)CC1 11880100 KFSKWLNWZNDGRZ-UHFFFAOYSA-N 418.537 4.849 0 50 HJAA O=C(c1ccccc1OC1CCN([C@H]2CCc3ccccc3C2)CC1)N1CCCCC1 12573782 DHFFHDXSQHTTPL-QHCPKHFHSA-N 418.581 4.713 0 50 HJAA CCOc1ccc(N/C=C2/C(=O)N(c3ccc(OC)cc3)C(=O)c3ccccc32)cc1 17721449 UVUKVWPNNJPELT-XQNSMLJCSA-N 414.461 4.734 0 50 HJAA CCOC(=O)C1(Cc2ccccc2Cl)CCN(Cc2nc3ccccc3[nH]2)CC1 19337613 FQUCMFDYMHOGAO-UHFFFAOYSA-N 411.933 4.604 0 50 HJAA O=C(c1cnn2c(C(F)F)cc(C3CC3)nc12)N1CCC[C@H]1c1cccc(F)c1 35476363 GKCOYYCXZSZFJI-KRWDZBQOSA-N 400.404 4.661 0 50 HJAA O=C1[C@H]2[C@@H](c3ccccc3F)N(c3ccccc3)O[C@H]2C(=O)N1c1ccccc1Cl 137957543 XFHQPKHHKCFCDY-PWRODBHTSA-N 422.843 4.530 0 50 HJAA O=C(Nc1cccc(Br)c1)[C@@H]1[C@@H]2CC[C@H]3[C@@H](CC[C@H]21)C3(Cl)Cl 239433782 YLNAXLXLRCUAOJ-ZSAUSMIDSA-N 403.147 5.244 0 50 HJAA CS(=O)(=O)Nc1ccc(-c2csc(Cc3ccc(Br)cc3)n2)cc1 437649191 ISPYRWNMQGPNAC-UHFFFAOYSA-N 423.357 4.535 0 50 HJAA O=C(c1ccc(-c2ccc(F)cc2)s1)N1CCN(Cc2ccc(Cl)nc2)CC1 734786354 ZAVFFGBMZGSTGT-UHFFFAOYSA-N 415.921 4.561 0 50 HJAA O=C(Nc1cccc(OCCn2ccnc2)c1)c1ccc(COc2ccc(F)cc2)o1 2325707861 QRDGOXMKKOZGEK-UHFFFAOYSA-N 421.428 4.526 0 50 HJAA CN(CCCCN(C)Cc1nc2cc(F)ccc2o1)Cc1nc2cc(F)ccc2o1 2325737778 FLBYUCNFYKVQGO-UHFFFAOYSA-N 414.456 4.591 0 50 HJAA O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1nc2ccccc2s1 850604 YTLSEFYARONJEB-LIKPIUCQSA-N 408.482 4.693 0 50 HJAA CCOC(=O)c1c(NC(=S)N[C@@H](C)[C@H]2CCCO2)sc(C)c1-c1ccccc1 1120122 LBXLURHKWBPKOB-XJKSGUPXSA-N 418.584 4.754 0 50 HJAA O=C(C1c2ccccc2Oc2ccccc21)N1CCN(c2cccc(Cl)c2)CC1 1199819 VCDMWINFMYWBAL-UHFFFAOYSA-N 404.897 4.926 0 50 HJAA CCOC(=O)c1c(CN(C)C)n(C2CCCCC2)c2cc(Br)c(O)cc12 1428625 OPUSGSKJDRALLT-UHFFFAOYSA-N 423.351 4.853 0 50 HJAA O=C(C1CCCCC1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1 2193676 FHJQFBWRTXBDGL-UHFFFAOYSA-N 400.526 4.526 0 50 HJAA CCCCNC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 2837793 NPOPIJOKQZELHK-UHFFFAOYSA-N 422.550 4.612 0 50 HJAA CCN(CC)[C@@H]1c2cccc3cccc(c23)[C@H]1NS(=O)(=O)c1ccc(Cl)cc1 4701003 XQJAEIMAOFEDKS-FGZHOGPDSA-N 414.958 4.909 0 50 HJAA CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3)CC2)cc1 4951588 CWBBLDIIJKYDTB-UHFFFAOYSA-N 412.961 4.806 0 50 HJAA CCC[C@H](C)n1[nH]c(=O)c2c1N=C(O)CS[C@@H]2c1ccc(Br)cc1 5509174 LITJDAMZUQFAPD-ZUZCIYMTSA-N 410.337 4.724 0 50 HJAA Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(S(C)(=O)=O)cc4)cc3)sc2c1 8598789 ZMYREXSXCZLDKG-UHFFFAOYSA-N 422.531 4.928 0 50 HJAA O=C(CCc1ccccc1)Nc1ccnn1C1CCN(Cc2ccc(F)c(F)c2)CC1 12002639 CWBIFECPZGCNIA-UHFFFAOYSA-N 424.495 4.570 0 50 HJAA N=c1sc(Cc2ccc(Br)cc2)cn1CC(=O)c1ccc(Cl)cc1 12275964 MMEFXMUMSCVTSA-UHFFFAOYSA-N 421.747 4.919 0 50 HJAA CCCN1CCC(N2CCC(n3c(C4CCCCC4)nc4cccnc43)CC2)CC1 14973897 YZSJBHFWSMYFFW-UHFFFAOYSA-N 409.622 4.990 0 50 HJAA O=C(Nc1ccc(N2CCC(NC3Cc4ccccc4C3)CC2)cc1)C1CCCC1 14983386 DFQBKOYEISFUMG-UHFFFAOYSA-N 403.570 4.541 0 50 HJAA CC(=O)Nc1cc(CNC[C@H](C)c2ccccc2)cc(C(=O)Nc2ccccc2F)c1 20452980 HPUJBOWJFXMPCY-KRWDZBQOSA-N 419.500 4.930 0 50 HJAA COC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2c3c(C)cc(C)nc3nn12 20615640 WORIMVNEJDGYSG-UHFFFAOYSA-N 401.253 4.655 0 50 HJAA Cc1occc1C(=O)N1CCC[C@@H](C(=O)Nc2cccc(-c3ccc(F)cc3)c2)C1 77251999 AMVRZJWWRWKDQG-LJQANCHMSA-N 406.457 4.885 0 50 HJAA CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1ncoc1C 95502234 FZFKNPQCKGUAPQ-QHCPKHFHSA-N 401.466 4.651 0 50 HJAA O=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)c1cccnc1OCC(F)(F)F 170597665 HDWBWRZSHGHOAY-UHFFFAOYSA-N 408.376 4.707 0 50 HJAA CC(C)[C@H]1CC[C@H](C(=O)N2CC[C@@H](N=c3[nH]c(C4CC4)nc4c3CCC4)C[C@H]2C)CC1 1875338351 UQZFCUKLQBLVAD-VURPSTOHSA-N 424.633 4.518 0 50 HJAA Cc1nc2ccccc2n1C[C@@H](O)COc1ccc2ccccc2c1Br 644761 STTCLPGRESUADY-MRXNPFEDSA-N 411.299 4.700 0 50 HJAA COC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc2c1CC[C@@H](C)C2 1088610 HQMVMRPRDCLZEL-SNVBAGLBSA-N 408.317 4.674 0 50 HJAA O=C(C[C@H](c1ccccc1)c1cc(Br)ccc1O)NCc1ccccc1 1161093 DVPOFMBTHUNHAR-LJQANCHMSA-N 410.311 4.993 0 50 HJAA CC[C@@H](NC(=O)CCc1nnc(Cc2c[nH]c3ccccc23)o1)c1ccc(C)cc1 12711618 QKURFWIVKGNGQH-HXUWFJFHSA-N 402.498 4.650 0 50 HJAA O=C(CC[C@H]1CCCN(C(=O)CC2=CCCCC2)C1)NCc1ccccc1Cl 15077125 UJKUNJATXJSJGF-LJQANCHMSA-N 402.966 4.866 0 50 HJAA CCCSc1cccc(N2CCN(CCc3ccc(OC)c(OC)c3)CC2)c1 96026796 HGUUCXKMEYCALG-UHFFFAOYSA-N 400.588 4.571 0 50 HJAA COc1ccc(C)cc1NC(=O)[C@@H](c1ccccc1)N1CCC[C@H]1c1cccn1C 248158134 WESZFEPIDFFJTJ-LADGPHEKSA-N 403.526 4.859 0 50 HJAA CCN1CCc2ccc(NC(=O)c3cnc(N[C@@H](C)c4cccnc4)c(Cl)c3)cc21 1875254252 LGDDPBVHLNRSSO-HNNXBMFYSA-N 421.932 4.938 0 50 HJAA O=C(N=c1nc(-c2ccccc2Cl)[nH]s1)c1coc(-c2ccccc2Cl)n1 2325862185 MCCHQBZSBXZYEX-UHFFFAOYSA-N 417.277 4.841 0 50 HJAA Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 671276 HHVATFXKHLKZRY-UHFFFAOYSA-N 415.415 4.631 0 50 HJAA CC(C)(C)[C@@H]1CCc2c(sc3ncn4nc(-c5ccnn5C(F)F)nc4c23)C1 2796733 QVUYYHJCEWLCRO-SNVBAGLBSA-N 402.474 4.749 0 50 HJAA CCOc1ccccc1NC(=S)Nc1cccc(C(=O)NCc2ccccc2)c1 2853815 WNWGTFYQDJLEDX-UHFFFAOYSA-N 405.523 4.824 0 50 HJAA OCCSc1nnc(-c2ccc(OCc3ccccc3)cc2)n1-c1ccccc1 2884430 FPAPWKMIXUQJNX-UHFFFAOYSA-N 403.507 4.598 0 50 HJAA Cc1c(Cl)ccc(S(=O)(=O)NCCOC23CC4CC(CC(C4)C2)C3)c1Cl 4578143 SXGODQWIOUHDOK-UHFFFAOYSA-N 418.386 4.566 0 50 HJAA CC[C@@]1(C)C[C@](CCNS(=O)(=O)c2ccc(C)cc2)(c2ccc(C)cc2)CCO1 4897949 ZXZVWAIFXMVYPV-BJKOFHAPSA-N 415.599 4.889 0 50 HJAA O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CC(=O)N(c2ccccc2)C1 9226928 SKVDCOUDHMFXFY-LLVKDONJSA-N 416.321 4.716 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3C)cc2CNCc2cccnc2)cc1F 13593474 GPFORDRQDJHZHI-UHFFFAOYSA-N 402.473 4.680 0 50 HJAA Cc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c(C)n1-c1cccnc1 15010422 KYUOQWOMFHPUME-JAIQZWGSSA-N 407.470 4.865 0 50 HJAA CN(CCn1ccnc1)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1 15064264 FJVBAHJNRZPVTO-UHFFFAOYSA-N 411.509 4.673 0 50 HJAA Cc1cccc(-c2ncc(CN[C@H](C)c3cnn(-c4cccc(F)c4)c3C)cn2)c1 55244545 NSGZWUXKHFGDIZ-QGZVFWFLSA-N 401.489 4.936 0 50 HJAA COc1ccccc1[C@@H]1[C@@H](c2nc(CC3CC3)no2)CCC(=O)N1c1ccc(C)cc1 904610772 FSLFPSBMSQKLIJ-GBXCKJPGSA-N 417.509 4.991 0 50 HJAA CCOc1ncccc1NC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12 915055741 QOPPJZCTGPLVAO-UHFFFAOYSA-N 400.434 4.814 0 50 HJAA O=S(=O)(c1ccccc1)c1nc(/C=C/c2ccccc2)oc1CNc1ccco1 1857800176 NQESLDYZLOWPLC-BUHFOSPRSA-N 406.463 4.883 0 50 HJAA O=C(N[C@H](Nc1ccccc1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 1232875 FZHUOSQUEQUQKC-AWEZNQCLSA-N 422.537 4.987 0 50 HJAA COc1ccccc1NC(=O)Nc1nnc(COc2ccc(Cl)c(C)c2)s1 9070160 GKXMUBPMZRBVJD-UHFFFAOYSA-N 404.879 4.732 0 50 HJAA Cc1ccc(NC(=O)N2CCC(CCC(=O)N(C)Cc3ccccc3)CC2)cc1C 12595079 ZWCHQOSLDOCVFP-UHFFFAOYSA-N 407.558 4.986 0 50 HJAA CCCN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2-c2ccc(C)cc2)c2ccccc21 13590244 OFXKQGQMFGFGDA-XLNRJJMWSA-N 421.500 4.991 0 50 HJAA COc1ccc2c(c1)C=C(CN1CCC[C@H](CCC(=O)Nc3ccccc3F)C1)CO2 14973539 LHRNWZZRRVWLJQ-GOSISDBHSA-N 424.516 4.741 0 50 HJAA O=C(c1cc2cc(C3(O)CCN(C[C@H]4CC=CCC4)CC3)ccc2o1)N1CCCCC1 15067323 NAJWXNXVZJFFEM-FQEVSTJZSA-N 422.569 4.699 0 50 HJAA c1nc(NC[C@@H]2CCCO2)c2sc3nc(N4CCCCC4)c4c(c3c2n1)CCCC4 20029631 PBAYHWRPNWRWSL-HNNXBMFYSA-N 423.586 4.700 0 50 HJAA CC(C)CC(=O)[C@@H]1CCCN(C(=O)c2ccc(-c3cnc4ccccc4c3)nc2)C1 71745657 FNJDQXLYMSBGBP-HXUWFJFHSA-N 401.510 4.764 0 50 HJAA FC(F)Oc1ccc(C2=C[C@H](c3cccc(Br)c3)n3ncnc3N2)cc1 101204162 UBDABPPSHSZJRP-MRXNPFEDSA-N 419.229 4.698 0 50 HJAA COc1cc(OC)c2nc(Cl)c([C@@H]3CC(c4cccs4)=NN3C(C)=O)cc2c1 170612555 DACWEENEDPPQQT-INIZCTEOSA-N 415.902 4.665 0 50 HJAA COc1ccc(Cl)cc1S(=O)(=O)NCCc1ccc(C2CCCCC2)cc1 1309677099 QJLUUTQAYYFGTK-UHFFFAOYSA-N 407.963 4.917 0 50 HJAA CC[C@@H](NC(=O)c1c(N(C)C)noc1-c1ccc(F)c(OC)c1)c1ccc(F)cc1 1704333143 WHIZUIQZGDQMIY-QGZVFWFLSA-N 415.440 4.576 0 50 HJAA CCCCc1nc(CN2CCC3(CC2)CN(CC2CCCCC2)CCO3)c(Cl)[nH]1 1857681223 CWHIFLIRHGDCOL-UHFFFAOYSA-N 423.045 4.653 0 50 HJAA COc1ccc(-c2ccncc2)cc1NC(=O)NC[C@H](O)c1ccc(C(C)(C)C)cc1 1875341510 WAOUZOGKAYBJDD-QFIPXVFZSA-N 419.525 4.910 0 50 HJAA CC(C)OCc1nc(-c2csc3c2CCC(C)(C)C3)n(CC2CCOCC2)n1 1875348063 HNZFLWZWUCUJMO-UHFFFAOYSA-N 403.592 4.873 0 50 HJAA CC(C)(C)[C@H](CNC(=O)c1ccccc1C(F)F)NC(=O)c1ccc(Cl)cc1 1875354190 CJEBSWIKWCUQRI-KRWDZBQOSA-N 408.876 4.852 0 50 HJAA Cc1cc2cc(C(=O)N3CCC[C@@]34CCCN(CCc3ccccc3)C4=O)ccc2o1 2356134341 JPJXAFVLSCFCRO-AREMUKBSSA-N 416.521 4.581 0 50 HJAA CCC(=O)c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c(F)c1 717253 PQLWUADTFSSSHR-UHFFFAOYSA-N 409.288 4.688 0 50 HJAA O=C(O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)Nc1ccc(Cl)cc1 754801 PODMPRCLQNOLFB-XABBQPORSA-N 403.865 4.887 0 50 HJAA Cc1cc(Br)ccc1OCC(=O)N1CCC(Cc2ccccc2)CC1 1160347 GZHKOSCSWWPDGA-UHFFFAOYSA-N 402.332 4.618 0 50 HJAA Cc1cc(C)nc(SCc2cc(-c3nn(C)c(=O)c4ccccc34)ccc2C)n1 2234006 VGDZGVKTHNZFGQ-UHFFFAOYSA-N 402.523 4.608 0 50 HJAA CCCC[C@H](C(=O)Nc1cc(Cl)ccc1Cl)N1C(=O)c2ccccc2C1=O 2254161 YYLZFRBZPPIIQR-QGZVFWFLSA-N 405.281 4.787 0 50 HJAA C[C@H]1CO[C@](Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1 2516872 BQYJATMQXGBDHF-DJJJIMSYSA-N 406.269 4.666 0 50 HJAA biogenic,in-vitro COc1ccccc1NC(=O)Nc1nnc(COc2ccc(Cl)cc2C)s1 2978127 XGXNDIJIFCJTPK-UHFFFAOYSA-N 404.879 4.732 0 50 HJAA Nc1nc(COc2ccc(Cl)cc2C2CCCCC2)nc(N2CCCCC2)n1 4694764 LZRRZJRHFGUILR-UHFFFAOYSA-N 401.942 4.724 0 50 HJAA COc1cccc2c1OCC(CN[C@@H]1CCCc3c1cnn3-c1cc(F)cc(F)c1)=C2 11753574 BPDYYZWDSJYMAJ-OAQYLSRUSA-N 423.463 4.602 0 50 HJAA CSc1cccc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)c1 12299044 UAFJFTRFRBWNOU-UHFFFAOYSA-N 410.583 4.688 0 50 HJAA CCc1noc(C)c1C(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1cccc(C)n1 12319856 FAHVWZVJSWEDBU-HSZRJFAPSA-N 400.482 4.518 0 50 HJAA Cc1cccc(-c2cccc(NC(=O)[C@@H]3CCCN(CCCn4cccn4)C3)c2)c1 14955509 ZTYBMBLYAWHWJB-HSZRJFAPSA-N 402.542 4.599 0 50 HJAA Cc1cc(-c2ccnc(-n3ncc(C(=O)N(C)CC(C)C)c3C3CC3)n2)c(C)s1 14986301 NIWRNSNTCLADIY-UHFFFAOYSA-N 409.559 4.613 0 50 HJAA Cc1cccc(-c2nc(CSc3nnc(-c4ccc5c(c4)OCO5)n3C)cs2)c1 17093194 OJJPKIWXJCVXDC-UHFFFAOYSA-N 422.535 4.935 0 50 HJAA CSCC[C@@H](NC(=O)CCn1ccc2ccccc21)c1nc2ccccc2n1C 252539642 OFXDHGZLUFXKHV-LJQANCHMSA-N 406.555 4.529 0 50 HJAA CCCNC(=O)OC[C@]12CO[C@H](c3ccc(N(C)C)cc3)[C@@H](C(C)=C[C@H]1C)[C@H]2C 252695125 VIRYKNHSXXWHME-LVVYQPQFSA-N 400.563 4.795 0 50 HJAA biogenic C[C@@H]1CN(c2ccc(NC(=O)NCc3ccc(OC4CCCC4)cc3)cc2)CCO1 1465697484 NBAADQGZQKJDKY-GOSISDBHSA-N 409.530 4.555 0 50 HJAA CC1(C)C[C@@](CCn2ccnc2-c2cnn3cccnc23)(c2ccccc2)CCO1 1857675302 RWOWCNGBZRYJEG-DEOSSOPVSA-N 401.514 4.510 0 50 HJAA CNCc1cccc(NC(=O)N2CC3(CCCC3)c3cc4c(cc3[C@H]2C)OCCO4)c1 1875341196 KJZYAAKJWQDDNL-QGZVFWFLSA-N 421.541 4.598 0 50 HJAA CS(=O)(=O)Nc1ccc(-c2csc(=Nc3cccc(Cl)c3Cl)[nH]2)cc1 2325824147 QXFRESJRYMFYRO-UHFFFAOYSA-N 414.339 4.654 0 50 HJAA Cc1cc(NS(=O)(=O)c2c(C)cc(Br)cc2C)ncc1C(F)F 2325841994 LPFCBWHJUXBGIP-UHFFFAOYSA-N 405.264 4.508 0 50 HJAA CC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)Nc3nccs3)c2)cc1 852557 GXLMONGKOXAAGI-UHFFFAOYSA-N 409.511 4.710 0 50 HJAA C[C@@H](CC(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1)c1ccccc1 1049266 KHZWRQKARNSNKI-IBGZPJMESA-N 422.550 4.640 0 50 HJAA CC(C)c1ccc(N(CC(=O)Nc2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 1118260 SDEQKKKEGVRYPW-UHFFFAOYSA-N 415.342 4.522 0 50 HJAA CCCCc1ccc(NC(=O)COc2ccc(C(=O)NCc3ccccc3)cc2)cc1 1911481 DSWUHMRDQQAYEN-UHFFFAOYSA-N 416.521 4.977 0 50 HJAA Cc1cc(OC(F)F)ccc1NC(=O)CSc1nccc(-c2ccc(F)cc2)n1 2793528 JCFMVLUEPXKEJP-UHFFFAOYSA-N 419.428 4.923 0 50 HJAA COc1ccccc1N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1 4662903 IIYKMGLSDJGBHY-UHFFFAOYSA-N 400.522 4.566 0 50 HJAA O=C(NCc1ccccc1)[C@@H]1CC12CCN(Cc1ccc(C(F)(F)F)cc1)CC2 11967263 BCXYEJFYBVWXTO-FQEVSTJZSA-N 402.460 4.624 0 50 HJAA CSCc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccn2)o1 12207230 AOJZSOMENBHLQC-QFIPXVFZSA-N 403.507 4.807 0 50 HJAA CC(=O)c1cc(C(=O)N(C)CC2CCN(CCc3ccc(Cl)cc3)CC2)cs1 12746991 RJNVDODQNBZQMW-UHFFFAOYSA-N 418.990 4.631 0 50 HJAA COc1ccc(OC)c([C@H]2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2ccccc2)c1 19808900 DORQTJKZHVOAGY-DEOSSOPVSA-N 411.461 4.844 0 50 HJAA Cc1ccc2c(C(=O)N3CCCC3)cc(-c3cnc(-c4cccnc4)nc3)nc2c1C 63883196 GDMKQOSSFCKLDG-UHFFFAOYSA-N 409.493 4.607 0 50 HJAA CO[C@@H]1CCCN(Cc2cc3cc4c(cc3nc2-c2ccc(Cl)cc2)OCO4)C1 72409256 QLWKDWTYUXDFEX-LJQANCHMSA-N 410.901 4.895 0 50 HJAA C[C@@]1(O)CCCN(Cc2cc3cc4c(cc3nc2-c2ccc(Cl)cc2)OCO4)C1 72472997 SAKQJPNBTVQBSJ-HSZRJFAPSA-N 410.901 4.631 0 50 HJAA c1ccc(-c2noc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1 95482983 SKWVFSCLLXIEEJ-UHFFFAOYSA-N 410.521 4.644 0 50 HJAA CCOc1ccccc1NC(=O)c1ccc(C)c(NC(=O)c2ccc3c(c2)OCO3)c1 214076000 OUWUJVPQWFYVNA-UHFFFAOYSA-N 418.449 4.627 0 50 HJAA O=C(NC12CC3CC(CC(C3)C1)C2)c1nn(Cc2ccc(F)cc2)c2ccccc12 299817220 MWBHSNBPUSKVDD-UHFFFAOYSA-N 403.501 4.922 0 50 HJAA in-vitro O=C(NCc1ccccc1Sc1ccccc1)c1ccc(N2CCOCC2)cc1 410367494 OEWCVQXIAGFDKO-UHFFFAOYSA-N 404.535 4.604 0 50 HJAA Cc1nc2ccc(O)cc2cc1C(=O)Nc1ccc2c(c1)C1(CCCCC1)C(=O)N2 1875337089 SUOPMFBFPSKTDZ-UHFFFAOYSA-N 401.466 4.655 0 50 HJAA C[C@H](NC(=O)NCc1ccc(COc2ccccc2)cc1)c1nc(C2CCCC2)no1 2325737977 SQFMGEITRGEVEQ-KRWDZBQOSA-N 420.513 4.867 0 50 HJAA CC1=C(C(=O)OC2CCCCCCC2)[C@H](c2ccccc2OC(C)C)NC(=O)N1 706334 ZGBYCOAJHXRKTR-NRFANRHFSA-N 400.519 4.758 0 50 HJAA O=C(CNC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1ccccc1 752920 COUNBQLGEORYSQ-UHFFFAOYSA-N 415.880 4.805 0 50 HJAA Cc1cc(Br)c(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1C 1174049 IJECCGODPWPYIS-UHFFFAOYSA-N 422.388 4.709 0 50 HJAA O=C(Nc1ccc2c(c1)CCC2)c1ccn(COc2cccc(Cl)c2Cl)n1 2787934 QRYMNFOBEDYZJZ-UHFFFAOYSA-N 402.281 4.967 0 50 HJAA Cc1cc(OCc2ccc(-c3nc4c5cnn(C)c5ncn4n3)cc2)cc(C)c1Cl 2802774 KWVJKUUXJDDZOA-UHFFFAOYSA-N 418.888 4.527 0 50 HJAA CCCC[C@H](C(=O)Nc1ccc(Cl)c(Cl)c1)N1C(=O)c2ccccc2C1=O 2817825 LMMRHSYCDIEXEV-QGZVFWFLSA-N 405.281 4.787 0 50 HJAA O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccc(Br)c(Cl)c1 2855570 BNPSLXKGAXTKFX-UHFFFAOYSA-N 415.674 4.855 0 50 HJAA CCN1C(=O)/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)NC1=S 4845720 WGOKSFZHKUHSAE-SXGWCWSVSA-N 407.322 4.650 0 50 HJAA COc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(C(=O)c1ccco1)C2 12050944 VJYPPKKOAUIEDX-UHFFFAOYSA-N 413.857 4.652 0 50 HJAA COC[C@H](C)NCc1cc2ccc(OC)cc2nc1OCc1ccccc1Cl 12247691 XGOVKWMWBRGNFT-HNNXBMFYSA-N 400.906 4.600 0 50 HJAA O=C(NCCCN1Cc2ccccc2C1)c1ccc2oc(Cc3ccccc3)nc2c1 12581470 RDXBLTCNYYTQPM-UHFFFAOYSA-N 411.505 4.554 0 50 HJAA CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN1CCCCC1)c1ccccc1C=C2 16134087 YDOLDFIMUTWZNW-UHFFFAOYSA-N 405.498 4.889 0 50 HJAA CC(=O)c1cc2c(OCc3ccccc3)cccc2n1S(=O)(=O)c1ccccc1 40433883 DYXUXCLRQONFQD-UHFFFAOYSA-N 405.475 4.660 0 50 HJAA Cc1ccc(Oc2ccc(NC(=O)N3CCO[C@H](c4ccccc4F)C3)cn2)cc1 170620689 VMNWCDHYSOULPZ-NRFANRHFSA-N 407.445 4.927 0 50 HJAA CCOc1cc(C(=O)N(C)C)ccc1NCc1ccc(OCC(C)C)c(OCC)c1 253630042 DEJZZMQKLHHXJT-UHFFFAOYSA-N 414.546 4.833 0 50 HJAA CC[C@@H]1CCCN(C(=O)c2csc3c2CCN(Cc2c(C)noc2C)C3)CC1 426428980 OEPPTNQWOKVXAG-QGZVFWFLSA-N 401.576 4.564 0 50 HJAA O=C(c1ccc(N2CCCC2)c(Cl)c1)N(Cc1ccsc1)C[C@@H]1CCCO1 828152535 UNBZOKWBLZSAHU-SFHVURJKSA-N 404.963 4.823 0 50 HJAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CN1C[C@@H]2CCCN2C(=O)[C@@H]1C 1772712281 QRAPWPKORHYSMI-JXFKEZNVSA-N 404.510 4.612 0 50 HJAA COc1ccc(OCc2ccc(C)cc2)c(/C=C2/N=C(c3cccs3)OC2=O)c1 1118064 HJJSNHVDMBYQQH-CPNJWEJPSA-N 405.475 4.989 0 50 HJAA CC(=O)c1cc(C(=O)N2CCC[C@H](C(=O)c3cccc(C(F)(F)F)c3)C2)cs1 11714520 HNGCGLTVHFJDFY-AWEZNQCLSA-N 409.429 4.705 0 50 HJAA CNC(=O)COc1ccc(-c2csc3ccccc23)cc1CN(C)Cc1ccoc1 11787619 BROSGDZAMGDTLD-UHFFFAOYSA-N 420.534 4.918 0 50 HJAA COc1ccc(CN(C(=O)c2cccc(F)c2)C2CC2)cc1OCc1ccncc1 11790885 PFRCRVBSEDNZKA-UHFFFAOYSA-N 406.457 4.613 0 50 HJAA CCCCc1nc(CN(CC)C[C@@H]2CCCN(CCc3cccc(OC)c3)C2)c[nH]1 12302501 VALXXWRJHMIXPQ-QFIPXVFZSA-N 412.622 4.538 0 50 HJAA O=C(NC[C@@H]1CCCN(C(=O)CCC(F)(F)F)C1)c1ccc(-c2ccccc2)cc1 12587888 UAFRXQYAKNQXNY-KRWDZBQOSA-N 418.459 4.665 0 50 HJAA FC(F)Oc1ccccc1CN(CC1CCN(C2CCCC2)CC1)C[C@H]1CCCO1 12593872 ASPDSDRJJZLVRQ-JOCHJYFZSA-N 422.560 4.924 0 50 HJAA O=C(NCCC1=CCCCC1)[C@@H]1CC12CCN(Cc1ccc(O)c(Cl)c1)CC2 15067444 TUVRKXWWRRMVLN-IBGZPJMESA-N 402.966 4.654 0 50 HJAA CCN(C[C@H]1CCCN(CCc2cccc(F)c2)C1)C(=O)c1ccc(CSC)o1 15078748 QMIAAPDWLMNCGA-IBGZPJMESA-N 418.578 4.699 0 50 HJAA C[C@H](NC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1)c1ccc(-n2cccc2)cc1 20616170 WTMWDARWYMPCAH-LBPRGKRZSA-N 418.444 4.935 0 50 HJAA CCCc1cc(=O)n(CC(=O)Nc2cccc(CC)c2)c(-c2ccc(Cl)cc2)n1 169756977 VFDQATCEGRVPIL-UHFFFAOYSA-N 409.917 4.717 0 50 HJAA CCOc1ccc([C@@H]2Cn3nc(-c4nc(-c5ccccc5Cl)no4)cc3CO2)cc1 263615595 DDESMRFETFYFED-FQEVSTJZSA-N 422.872 4.924 0 50 HJAA CC1CCN(Cc2ccc(C(=O)Nc3ccc(OC[C@H]4CCCCO4)cc3)o2)CC1 952984768 RQZOTJLZKSIKCL-JOCHJYFZSA-N 412.530 4.712 0 50 HJAA CCN(C(=O)c1ccnc2cc(F)cnc12)[C@@H](c1cccnc1)c1ccc(F)cc1F 1875255564 ZKXJOLXNOYLCSR-QFIPXVFZSA-N 422.410 4.694 0 50 HJAA C[C@H](Nc1cccc(CN2CCC(O)CC2)c1)c1nc(-c2ccc(Cl)cc2)no1 1875262057 PSZPFDWFRJCKJC-HNNXBMFYSA-N 412.921 4.520 0 50 HJAA CCc1cc(Br)cc(C(=O)OCc2nc3c(s2)C[C@H](C)CC3)c1N 2325852769 SDBHQDJWIIUDFT-SNVBAGLBSA-N 409.349 4.532 0 50 HJAA O=C(CSc1ccc(Br)cc1)Nc1ccccc1Br 624550 RHVVDNTVVULDBT-UHFFFAOYSA-N 401.123 4.942 0 50 HJAA O=C(NC(=S)Nc1ccccc1F)c1cccc2c(Br)cccc12 1180896 PUESJAVWECJFJF-UHFFFAOYSA-N 403.276 4.868 0 50 HJAA CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(Cl)cc2)N2C(=O)CSC2=N1 2833315 DDXVUTZMQRVCKJ-IBGZPJMESA-N 411.914 4.547 0 50 HJAA CCOCCc1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1 2879002 IHEILVZVEUKWMR-UHFFFAOYSA-N 404.495 4.585 0 50 HJAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(Cl)cc2)sc2c1CCCC2 2982357 AFDBVLARFYPXCL-UHFFFAOYSA-N 422.959 4.584 0 50 HJAA Fc1ccc(CSCc2nnc(S)n2-c2ccc3c(c2)OCO3)c(Cl)c1 6402656 KCKRFQFULQEQKG-UHFFFAOYSA-N 409.895 4.511 0 50 HJAA CSc1nnc2c(n1)O[C@@H]([C@H]1CC=C(C)CC1)Nc1ccc(Br)cc1-2 8452717 XEVOKVAMDQKPEH-ZBEGNZNMSA-N 419.348 4.900 0 50 HJAA Cc1nc(C)c(CC(=O)N[C@@H](C)c2cnn(-c3cccc4ccccc34)c2C)s1 12437658 WGEVSBGATPUIHA-AWEZNQCLSA-N 404.539 4.827 0 50 HJAA CSCCCN1CCC(Oc2cc(Cl)ccc2C(=O)N2CCCCC2)CC1 14975659 UUSIERNVRUDYIP-UHFFFAOYSA-N 411.011 4.562 0 50 HJAA COc1cc(-c2nc(CN3CCOc4ccc(Cl)cc4C3)c(C)o2)ccc1F 55042128 AIMRTNPMCIELML-UHFFFAOYSA-N 402.853 4.846 0 50 HJAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cccc(Cl)c2)cc1OC 239402704 RBUYCPVXWCPLLM-RDPSFJRHSA-N 420.896 5.600 0 50 HJAA Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)NCc1nc(C2CC2)no1 952969757 INSLIRBFPYOZEF-UHFFFAOYSA-N 403.438 4.511 0 50 HJAA CC[C@@H](NC(=O)Nc1cccc(=Nc2ccccc2)[nH]1)c1nc(C(F)(F)F)cs1 1875327642 CTGZYJLSCWEWQC-CYBMUJFWSA-N 421.448 4.995 0 50 HJAA CCN(CC(=O)NCCc1ccc(F)cc1)[C@@H](c1ccccc1)c1ccc(F)cc1 2325839508 VTGXYUNAFHKZNU-VWLOTQADSA-N 408.492 4.735 0 50 HJAA O=C(c1ccc(S(=O)(=O)c2ccccc2)cc1)N1CCC(Cc2ccccc2)CC1 792988 GDXZPYWAWKTTFI-UHFFFAOYSA-N 419.546 4.614 0 50 HJAA COc1c(C(=O)Nc2ccc3c(c2)OCCO3)cc2ccccc2c1Br 1068753 GGQYPIKLQIKBML-UHFFFAOYSA-N 414.255 4.634 0 50 HJAA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ncc2c(n1)C[C@@H](c1ccco1)CC2=O 1142555 MRINKEFPUDHNGE-SNVBAGLBSA-N 417.252 4.933 0 50 HJAA CC1=C(C(=O)Nc2ccc(F)c(F)c2)[C@H](c2c(Cl)cccc2Cl)NC(=O)N1 1158782 KFGPZKSSCKMYPW-MRXNPFEDSA-N 412.223 4.538 0 50 HJAA COc1ccc(-n2c(S)nnc2CCCOc2ccc(Cl)cc2C)cc1OC 6399962 YLSLMXOJKPDLPP-UHFFFAOYSA-N 419.934 4.547 0 50 HJAA Cc1ccc([C@H](C)CCN2CCC(n3nccc3NC(=O)c3ccccc3)CC2)o1 12593719 HLUOGOYTGNFLGU-GOSISDBHSA-N 406.530 4.868 0 50 HJAA CC[C@@H](C)Oc1ccc(/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)cc1Cl 14009476 QDVFFWNWEDTCGB-NCUBORBFSA-N 402.853 4.749 0 50 HJAA CSc1ccc2cc(CNCc3nonc3C)c(OCc3ccccc3F)nc2c1 14994406 BEESITDZHHFKPW-UHFFFAOYSA-N 424.501 4.656 0 50 HJAA CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1Cc1cn(C)nc1C 19595118 ZESIDJQSCCGZAL-RUZDIDTESA-N 400.526 4.756 0 50 HJAA Nc1ccc(C(=O)Oc2ccccc2-c2ccccc2OC(=O)c2ccc(N)cc2)cc1 22018845 OWVHOWWZUCJCNY-UHFFFAOYSA-N 424.456 4.956 0 50 HJAA COc1ccccc1C1=NN(C(C)=O)[C@H](c2cc3cccc(OC)c3nc2Cl)C1 170615720 AYUFTUFEIFXFPZ-SFHVURJKSA-N 409.873 4.603 0 50 HJAA CC(C)Oc1ccc(-c2noc(-c3cc4n(n3)C[C@H](c3ccccc3)OC4)n2)cc1 263615511 CTHLSFDPKYZKCZ-OAQYLSRUSA-N 402.454 4.659 0 50 HJAA O[C@@H](c1ccncc1)c1ccc2c(c1)CN(Cc1ccccc1-c1ccco1)CCO2 299770297 PJVKEHRQBGWTLB-SANMLTNESA-N 412.489 4.818 0 50 HJAA O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3C[C@H]4CCC(=O)c5cccc3c54)ccc21 766597173 ROAGOPRZJMAJNU-HOYKHHGWSA-N 423.468 4.861 0 50 HJAA C[C@@H](NC(=O)Cc1ccccc1OCc1ccccc1)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 827854348 IEGWIHPTJBQQOZ-SXJCHYRDSA-N 419.565 4.644 0 50 HJAA CC[C@@H](C)NC(=O)c1cccc(CNc2nc(-c3cc(F)cc(F)c3)ns2)c1 1472659839 XSDVOPRICHPJDJ-GFCCVEGCSA-N 402.470 4.624 0 50 HJAA CCc1ccc(-c2noc([C@@H](C)NC(=O)c3cc(-c4ccc(F)c(F)c4)on3)n2)cc1 1775977181 WUIMSBISVOEQOU-GFCCVEGCSA-N 424.407 4.723 0 50 HJAA Cc1nc2ccc3nc(NC(=O)N4CC[C@@H](c5nccs5)C4)sc3c2s1 1875328068 WPEYMMCAXLKGGV-SNVBAGLBSA-N 401.542 4.692 0 50 HJAA OC[C@]1(NCc2ccc(CC3CCC3)cc2)CCc2cc(Br)ccc2C1 2325841012 ACLPNAAOHAGODY-QHCPKHFHSA-N 414.387 4.801 0 50 HJAA Cc1cccc(-n2c(SCC(=O)c3ccccc3)nnc2-c2ccncc2)c1C 936556 RBAQADJJSXBASQ-UHFFFAOYSA-N 400.507 4.921 0 50 HJAA O=C(NC1CCCC1)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 2279170 HIOOIVGLYCLIPF-KBPBESRZSA-N 412.843 4.869 0 50 HJAA Cc1cc(C)c(S(=O)(=O)N(Cc2ccccc2)[C@H](C)[C@@H](O)c2ccccc2)c(C)c1 2576955 ZPERKXJNXPLVAC-ZJSXRUAMSA-N 423.578 4.925 0 50 HJAA in-vitro CCCOc1ccc(C2C(C(=O)OC)=CN(c3cccc(C)c3)C=C2C(=O)OC)cc1 2805650 AZVTZHYSVRJVDH-UHFFFAOYSA-N 421.493 4.501 0 50 HJAA COc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)cc1Br 4884423 QCIZNLBGNUAKAN-VIFPVBQESA-N 405.317 4.548 0 50 HJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3c[nH]c4ccccc34)C2)c(C)c1 12576853 OSDODKDYOVAAGE-SFHVURJKSA-N 419.525 4.756 0 50 HJAA O=C(Nc1ccc(-n2cc(Cl)cn2)cc1)c1cc2nccc(-c3cccs3)n2n1 13643960 QOMAHHWCCFUOEX-UHFFFAOYSA-N 420.885 4.549 0 50 HJAA CCCCNC(=O)N1CCc2c([nH]c3ccc(OC)cc23)[C@@H]1c1ccc(OC)cc1 20606185 ZJJWDGPVTAFRPX-QHCPKHFHSA-N 407.514 4.642 0 50 HJAA Clc1ccc([C@H]2Cn3nnc(-c4nc(-c5ccccc5Cl)no4)c3CO2)cc1 169758224 NTDRONXJFZYLPW-MRXNPFEDSA-N 414.252 4.573 0 50 HJAA Brc1cc(Br)cc(B2Nc3cccc4cccc(c34)N2)c1 169975144 CXQGDSINLARUOY-UHFFFAOYSA-N 401.898 4.598 0 50 HJAA in-vitro C[C@H]1C[C@H](C)N(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccccc2)N3)[C@H](C)C1 239297306 FAEDTXFSFBXMCZ-LAVBSDLTSA-N 420.479 5.193 0 50 HJAA CCOc1ccc(NS(=O)(=O)c2cccc3cncc(Br)c23)c(C)c1 328595719 CDKCYIJOCVLECX-UHFFFAOYSA-N 421.316 4.505 0 50 HJAA CC[C@H](C)[C@H]1SC[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 725240460 HRIYWBAEXOUWJP-SZFUDVHCSA-N 411.523 4.810 0 50 HJAA Fc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2cccc(F)c2)cc1 635838 XRTBKCWHMCZXPD-GOTSBHOMSA-N 414.415 4.769 0 50 HJAA COc1ccc(CCNC(=O)[C@H]2CC3c4ccccc4C2c2ccccc23)cc1OC 1192212 IHBQQACAVZQSHJ-SBRHDKPSSA-N 413.517 4.660 0 50 HJAA Cc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(C)c(C)c4)cc3n2)cc1 1217348 SETLXRUMHDMXKG-UHFFFAOYSA-N 400.482 4.672 0 50 HJAA Cc1ccc(NC(=O)C[C@@H](Cc2ccc(Cl)cc2)C(=O)O)cc1Br 1421008 ZZBQFVQJWMMHSU-CYBMUJFWSA-N 410.695 4.683 0 50 HJAA CCCCOc1ccc(S(=O)(=O)Nc2ccc(-c3cn4ccccc4n3)cc2)cc1 2856538 OMAIXSMOLWKDLJ-UHFFFAOYSA-N 421.522 4.981 0 50 HJAA COc1cc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)ccc1OC(C)=O 4301366 NNUQPAZCUWYCPT-SQJMNOBHSA-N 414.461 4.863 0 50 HJAA COc1ccc(CN2CCC(CCC(=O)NCc3cccc(Cl)c3)CC2)cc1 11719208 FBMHNTAKKLGAFK-UHFFFAOYSA-N 400.950 4.657 0 50 HJAA COc1ccc(NC(=O)[C@H]2CC23CCN(Cc2ccccc2F)CC3)cc1Cl 11909722 KSXZGLCYJYYWHH-QGZVFWFLSA-N 402.897 4.729 0 50 HJAA O=C(c1ccc2nc(C3CC3)oc2c1)N1CCC([C@@H](O)CCc2ccccc2)CC1 12612056 ZZEVIRNZDFXKGB-QFIPXVFZSA-N 404.510 4.551 0 50 HJAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3sccc3C)C2)c(C)c1 12713285 ZHHGDLZMRWDZQW-QGZVFWFLSA-N 400.544 4.645 0 50 HJAA Cc1ccccc1CN1CCC(CN(C[C@H]2CCCO2)C(=O)c2ccccc2C)CC1 14976614 GNGYPHJCPOUSQA-RUZDIDTESA-N 420.597 4.837 0 50 HJAA N=C1S/C(=C\c2ccc(-c3ccccc3F)o2)C(=O)N1c1ccc2c(c1)OCO2 15799197 WTZANBAGZHBRIA-OZYICTPTSA-N 408.410 4.870 0 50 HJAA Fc1ccccc1[C@@H]1C2=C(N=C3N=CNN31)c1ccccc1O[C@H]2c1cccs1 25783656 RFEFCBMGQFGPPN-RTWAWAEBSA-N 402.454 4.691 0 50 HJAA Clc1ccc(I)cc1Cc1ccc(O[C@H]2CCOC2)cc1 34775235 YLUHNGIWRCCQMQ-INIZCTEOSA-N 414.670 4.703 0 50 HJAA in-vitro Cc1ccc2c(C(=O)N(C)C3CCOCC3)cc(-c3cnn(C(C)C)c3)nc2c1C 63834679 LJSDBEMZOJIFIV-UHFFFAOYSA-N 406.530 4.547 0 50 HJAA O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(F)cc1 230067761 UTTZDGLCMGGDLF-PWRODBHTSA-N 422.843 4.530 0 50 HJAA O=C(Nc1ccc(OCc2cn3ccccc3n2)cc1)[C@H]1CCCc2c(O)cccc21 242038594 VMJOZGXZRUYBPD-QFIPXVFZSA-N 413.477 4.678 0 50 HJAA CC1=C(C(=O)O[C@@H]2CC[C@H](C)[C@@H](C)C2)[C@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1 252327551 UVIDMRLTCLAOKX-ZZUUJNIESA-N 411.329 4.989 0 50 HJAA COc1ccc(-c2nc(-c3cc4ccc(O[C@H](C)C(C)=O)cc4oc3=O)cs2)cc1 1775971779 MOIBUNIOOCURRD-CQSZACIVSA-N 421.474 4.948 0 50 HJAA Cc1cccc(Oc2ncccc2NC(=O)Nc2ccc(-n3cncn3)cc2)c1C 1875272801 WNYUMQUTGJMLCM-UHFFFAOYSA-N 400.442 4.715 0 50 HJAA C[C@@H](Oc1ccc(-c2nc3ccccc3s2)cc1)C(=O)OCCCn1ccnc1 2325743383 IPOJQDZEJFVQNY-MRXNPFEDSA-N 407.495 4.561 0 50 HJAA CN1C(=O)Cc2cc(NC(=O)c3cc(-c4ccccc4)nc4onc(C5CC5)c34)ccc21 2325750141 PGZNEPZJUFMVKU-UHFFFAOYSA-N 424.460 4.538 0 50 HJAA CCOC(=O)c1cc(C(=O)c2cccs2)n2ccc(C(=O)c3ccccc3)cc12 624940 GYAOGVDXWDALJD-UHFFFAOYSA-N 403.459 4.640 0 50 HJAA Cc1cc(C)cc(CSCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c1 1139570 BKRDIDALNBVWRH-UHFFFAOYSA-N 402.991 4.847 0 50 HJAA COc1cc(CNC(=O)c2ccccc2SCc2ccccc2)cc(OC)c1OC 1160167 DDVMJSMNJMUPAF-UHFFFAOYSA-N 423.534 4.935 0 50 HJAA COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)Cc1ccccc1 1183261 BXYILKRQLOBWTM-UHFFFAOYSA-N 417.490 4.559 0 50 HJAA CCCOc1ccccc1NC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 1776170 JNWCWSVRBZMXSB-KRWDZBQOSA-N 424.444 4.936 0 50 HJAA CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cc(C)cc(C)c1 2859665 LMNOJFAIXIAINV-UHFFFAOYSA-N 424.570 4.841 0 50 HJAA CC(=O)Nc1cccc(C(=O)N2CC[C@@]3(CCCN(CCC4CCCCC4)C3)C2)c1 11842814 DLUZPFAMMFRPET-RUZDIDTESA-N 411.590 4.544 0 50 HJAA O=C(Nc1ccc(-c2cccc(F)c2)cc1)[C@H]1CCCN(C(=O)CC(F)(F)F)C1 11932966 KSAVNQAYJYSMDE-INIZCTEOSA-N 408.395 4.622 0 50 HJAA O=C(O)c1cc(/C=C/c2ccc(/C=C/c3ccc(O)c(C(=O)O)c3)cc2)ccc1O 12403172 MCBNOAYTZBUCSX-KQQUZDAGSA-N 402.402 4.835 0 50 HJAA O=C(Nc1ccc(Nc2ccc(-n3cccn3)nn2)cc1)Nc1ccccc1Cl 13009896 KCCNHHQDWFFMLR-UHFFFAOYSA-N 405.849 4.703 0 50 HJAA CCCc1c(OCCCCN2CCN(c3ccccc3)CC2)ccc(C(C)=O)c1O 45068649 XORAHTMBUPFMOH-UHFFFAOYSA-N 410.558 4.529 0 50 HJAA CCOC(=O)c1c(Cc2ccc(Cl)cc2)n(CCc2ccccc2)c(C)cc1=O 72446962 ZEJVNHHEEWOBAF-UHFFFAOYSA-N 409.913 4.820 0 50 HJAA CCN(C[C@@H]1CCN(Cc2ccccc2)C1)C(=O)C[C@H](c1cccs1)n1cccc1 225410724 SJTIFQJXXHCDHT-DHIUTWEWSA-N 421.610 4.900 0 50 HJAA C[C@@H]1C[C@@H](C)CN([C@H](C)CNC(=O)c2cc(-c3ccccc3)nc3ccccc23)C1 1775964794 DHRREHWOARMXKO-VAMGGRTRSA-N 401.554 4.998 0 50 HJAA C[C@@H](CNC(=O)c1cc(-c2ccccc2)nc2onc(C3CC3)c12)c1nccs1 1875259660 SFRUQIUAKZCWKL-ZDUSSCGKSA-N 404.495 4.757 0 50 HJAA Cc1nc2ccc(N(CC3CC3)C(=O)c3cc(-c4ccc(Cl)cc4)nn3C)cc2[nH]1 2325822710 JZOOXZIIIUDGNV-UHFFFAOYSA-N 419.916 4.982 0 50 HJAA CC(=O)N(C)c1ccc(NC(=O)c2ccc(C(C)(C)C)c(Br)c2)cc1 675333 GPANZFVJPQJKIP-UHFFFAOYSA-N 403.320 4.982 0 50 HJAA O=c1c2cnn(-c3ccccc3)c2nc(-c2ccccc2F)n1-c1ccc(F)cc1 752771 ISKBCNMOTUDCIK-UHFFFAOYSA-N 400.388 4.517 0 50 HJAA COc1ccccc1NC(=O)c1c(NC(=O)c2cccnc2)sc2c1CC[C@H](C)C2 1056216 FPOSDOJPMFHIAT-AWEZNQCLSA-N 421.522 4.781 0 50 HJAA C[C@@H]1CCCN(C(=O)c2ccccc2NC(=O)c2ccc(Br)cc2)C1 1156212 BPLYVKVVCGFTQB-CQSZACIVSA-N 401.304 4.574 0 50 HJAA Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4C)cc3O)nc2c1 2256816 ZLVLEQINBWIUAG-UHFFFAOYSA-N 417.490 4.944 0 50 HJAA O=C1c2ccccc2CN1c1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1 2800775 YPEHAXRYMAICEI-UHFFFAOYSA-N 405.294 4.729 0 50 HJAA Cc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2C)c1 2991410 NZKRUJDVOMLKKF-UHFFFAOYSA-N 402.479 4.633 0 50 HJAA COC(=O)c1ccc(-c2nc(CN3CCC4(C=Cc5ccccc54)CC3)c(C)o2)cc1 11840247 JDQHAHCWOXGRHN-UHFFFAOYSA-N 414.505 4.997 0 50 HJAA O=C(CC[C@H]1CCCN(Cc2cccn2-c2ccccn2)C1)Nc1ccccc1F 12320016 KEHRUARAOKCADG-LJQANCHMSA-N 406.505 4.642 0 50 HJAA O=C(CC[C@H]1CCCN(C(=O)c2ccc3[nH]ccc3c2)C1)NCc1ccccc1Cl 15074703 UFMGXJIEPGYZEU-QGZVFWFLSA-N 423.944 4.770 0 50 HJAA Cc1cccc(C)c1OCc1nnc(NC(=O)c2cccc(Br)c2)s1 16293732 AGSJGHBTUGUEOA-UHFFFAOYSA-N 418.316 4.749 0 50 HJAA Clc1ccc(-c2csc3ncnc(N4CCN(c5ccccn5)CC4)c23)cc1 18148656 VCDAZAJYVBSBCN-UHFFFAOYSA-N 407.930 4.733 0 50 HJAA COc1cc(CN2CCCn3c4c(c5cc(C)ccc53)CCC[C@H]42)cc2c1OCO2 22078068 OFZOOHQQOVZHOB-OAQYLSRUSA-N 404.510 4.970 0 50 HJAA Cc1cc(C)cc(NC(=O)Nc2ccc(Nc3cc(-n4ccnc4)nc(C)n3)cc2)c1 72442140 AAZJHIKFXNXTFJ-UHFFFAOYSA-N 413.485 4.975 0 50 HJAA CC[C@H](C)C(=O)Nc1cccc(C(=O)N(C)Cc2ccc(OC)c3ncccc23)c1 822559314 BIOJODKKHXZULY-INIZCTEOSA-N 405.498 4.500 0 50 HJAA Cc1c(C)c2ccc(OC(=O)[C@@H](CCC(C)C)NC(=O)OC(C)(C)C)cc2oc1=O 1848443798 RLPUJFQXPXWPNM-GOSISDBHSA-N 417.502 4.645 0 50 HJAA O=C(/C=C/c1cc(Cl)cc(Cl)c1)Nc1cccc(OCCn2ccnc2)c1 2325707860 PPQJCKCOUZHDLO-SNAWJCMRSA-N 402.281 4.921 0 50 HJAA COc1cccc(NC(=O)CSc2nnc(SCc3ccccc3)s2)c1 633403 UXWGJFQZPPWETA-UHFFFAOYSA-N 403.554 4.570 0 50 HJAA COC(=O)c1ccc([C@@H]2CC(=O)Nc3c2cc(Br)c2ccccc32)cc1 801147 JNZHJNVULVZWRQ-INIZCTEOSA-N 410.267 4.863 0 50 HJAA biogenic,in-vitro CCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(C(C)=O)cc3)sc2c1 876448 BZKBJDGGADCZMJ-UHFFFAOYSA-N 413.524 4.578 0 50 HJAA CCOC(=O)c1ccc(NC(=O)CSc2nc3cc4ccccc4cc3[nH]2)cc1 1078706 KHTIBDAKOKGBJA-UHFFFAOYSA-N 405.479 4.624 0 50 HJAA O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ccc(Br)cn1 1153811 DUJVPCFCMXUPAL-UHFFFAOYSA-N 410.482 4.822 0 50 HJAA Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 2385954 YDTDVZCEZPHDPY-IBGZPJMESA-N 415.489 4.920 0 50 HJAA Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc2)cc1 2755036 NCOXLELNVMTWGI-UHFFFAOYSA-N 424.522 4.835 0 50 HJAA COCCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1 2837923 XSOBOHPHMQAXQM-UHFFFAOYSA-N 422.337 4.873 0 50 HJAA CCOc1cc(C)ccc1OCc1nnc(SCC(=O)c2ccccc2)n1CC 2888460 SEMBMUJIHVMSLP-UHFFFAOYSA-N 411.527 4.559 0 50 HJAA COc1ccc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)c(OC)c1 2999259 YSTPJGVOFKONLV-UHFFFAOYSA-N 402.244 4.979 0 50 HJAA CC(C)=C[C@H]1[C@H](C(=O)Nc2ccccc2C(=O)NCCOc2ccccc2)C1(C)C 4717229 RVFACBFRVKGFPG-RBBKRZOGSA-N 406.526 4.672 0 50 HJAA COc1ccc(NC(=O)[C@H](NC(=O)c2ccccc2)C23CC4CC(CC(C4)C2)C3)cc1 5073792 HUTHJAIUFWYJFL-MHLWUJJFSA-N 418.537 4.649 0 50 HJAA CC(C)(C)c1ccc(C(=O)Nc2ccc(I)c(C(=O)O)c2)cc1 9287785 GEUMQNGLSIYBLT-UHFFFAOYSA-N 423.250 4.539 0 50 HJAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(CN2CCCC2=O)CC1 12210382 JTACASRNKHTLDJ-UHFFFAOYSA-N 421.463 4.503 0 50 HJAA Fc1ccccc1NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19841089 QHQVTFPMGJUQSL-UHFFFAOYSA-N 405.542 4.930 0 50 HJAA CN(C)c1ccc(CCCNC(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)cc1 109974152 FUKGKGPLTWAJDQ-GXDHUFHOSA-N 419.500 4.841 0 50 HJAA Cc1cccc(N2C(=O)[C@H]3[C@@H](c4cccs4)N(c4ccc(Cl)cc4)O[C@H]3C2=O)c1 229968885 FNZHQOGUUKMVSU-XUVXKRRUSA-N 424.909 4.761 0 50 HJAA COc1ccc(C2=NN3[C@H](c4ccccc4OC(F)F)Oc4ccccc4[C@H]3C2)cc1 239121108 JHTNFHDNPREZPP-OFNKIYASSA-N 422.431 5.539 0 50 HJAA CC[C@H](C)NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 827551 IMHILRUDJGJUNG-IBGZPJMESA-N 422.550 4.610 0 50 HJAA CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc(Cl)c2Cl)CC(=O)N1 872732 MUPMGAAQEWVTRH-INIZCTEOSA-N 404.293 4.657 0 50 HJAA CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nnc1-c1cccc(Cl)c1 1076950 UIWUXRWZGAXCTA-UHFFFAOYSA-N 404.898 4.797 0 50 HJAA Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)c1ccc2c(c1)OCO2 1120026 PBTWVKDHLAHWPY-UHFFFAOYSA-N 414.465 4.833 0 50 HJAA CC(C)(C)[C@@H]1CCc2c(sc3c2c(=O)n(Cc2ccccc2)c2n[nH]c(=S)n32)C1 2276849 SHFAKUIMEINUHI-CQSZACIVSA-N 424.595 4.968 0 50 HJAA CCOc1ccc(NC(=O)CCSCCC(=O)Nc2ccc(OCC)cc2)cc1 4646682 USFOMLDEEPAYFL-UHFFFAOYSA-N 416.543 4.575 0 50 HJAA O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)c1c[nH]c2ccccc12 4758797 RJUDCHYRNOHWBR-UHFFFAOYSA-N 400.463 4.984 0 50 HJAA Clc1ccc(-c2nnc3n2N=C(c2cccc(Br)c2)CS3)cc1 5091430 UATFYDDGRDZYEG-UHFFFAOYSA-N 405.708 4.719 0 50 HJAA Cc1cc(OCc2cc(C(=O)N(C)CCOc3ccccc3)no2)cc(C)c1Cl 11843610 ZLUYMEFIZDIHFS-UHFFFAOYSA-N 414.889 4.675 0 50 HJAA Cc1csc(CN(C)C(=O)c2csc3nc(-c4cccc(Cl)c4)cn23)n1 12316687 KCEDEHYUBBJQHM-UHFFFAOYSA-N 402.932 4.753 0 50 HJAA CCOC(=O)c1cc2cc(NC(=O)CCc3ccc(OC)c(OC)c3)ccc2s1 12410879 LJWHDIHFSJRPDL-UHFFFAOYSA-N 413.495 4.667 0 50 HJAA COCc1ccc(C(=O)NC[C@@H]2Cc3cc(C)cc(-c4ccc(Cl)cc4)c3O2)o1 14957754 YLKWRULDRFKXAN-IBGZPJMESA-N 411.885 4.788 0 50 HJAA O=C(NCc1ccc2c(c1)OCO2)c1sc2cc(Br)ccc2c1Cl 16400624 QWBNLCOZHHIMKC-UHFFFAOYSA-N 424.703 4.976 0 50 HJAA Cc1nc(N2CCN(Cc3ccccc3)CC2)c2cc(-c3ccccc3)sc2n1 54581977 PSURYBSSGRYHMV-UHFFFAOYSA-N 400.551 4.989 0 50 HJAA CC(=O)OCC[C@]1(O)CC[C@@H]2[C@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 257349954 SVJXBKQKUHYDPQ-TXSVDRIQSA-N 418.574 4.565 0 50 HJAA Oc1nc(SC[C@H](O)c2ccc3ccccc3c2)nc2c1cnn2-c1ccccc1 916997665 JDJFTXDRAJHJJV-FQEVSTJZSA-N 414.490 4.500 0 50 HJAA Cc1cccc([C@@H]2C[C@@H]2[C@H](C)NC(=O)Nc2ccc(CCC(=O)N3CCCC3)cc2)c1 1875256100 LOGGQVVSIHLVJX-IEXUWNMDSA-N 419.569 4.864 0 50 HJAA COc1cccc([C@@H](NC(=O)c2nnc3c(F)cccc3c2O)C2CCCCC2)c1 2325842177 QGWSVJPZFZZLSW-IBGZPJMESA-N 409.461 4.535 0 50 HJAA O=S(=O)(c1ccc(-c2csc(Nc3ccc(F)cc3)n2)cc1)N1CCCCC1 712772 QUNUBTQTCSMLHN-UHFFFAOYSA-N 417.531 4.867 0 50 HJAA CCOc1cc(C(=O)NC(=S)Nc2ccccc2Cl)cc(OCC)c1OCC 724550 DPMBCUWROOJSGT-UHFFFAOYSA-N 422.934 4.663 0 50 HJAA Cc1cc(OCC(=O)Nc2ccc(I)cc2)ccc1C(C)C 946928 UJRFHUSFQQKUHD-UHFFFAOYSA-N 409.267 4.741 0 50 HJAA CC(C)c1ccc([C@H]2C[C@H](c3ccc(Br)cc3)Nc3nc(N)nn32)cc1 1111754 ZHWWLHZXNWODJB-QZTJIDSGSA-N 412.335 4.893 0 50 HJAA CC(=O)Nc1ccc(C(=O)CSc2nc(-c3ccccc3)nc3c2CCCC3)cc1 1132376 HETPCTJQRIKQJL-UHFFFAOYSA-N 417.534 4.956 0 50 HJAA COc1cc(/C=C/c2ccc3cccc(OC(C)=O)c3n2)c(Cl)cc1OC(C)=O 4906006 USLVYEYPOZGROQ-CSKARUKUSA-N 411.841 4.918 0 50 HJAA O=C([C@H]1CCCO1)N(Cc1cccc(OC2Cc3ccccc3C2)c1)C1CCCC1 12148783 LXNDAKQJSFZWCZ-RUZDIDTESA-N 405.538 4.683 0 50 HJAA CC1(C)Cc2c(cnn2-c2ccc(F)cc2)[C@@H](NC2CCN(Cc3ccco3)CC2)C1 12591378 RRXBXQGCLKFMOB-QHCPKHFHSA-N 422.548 4.872 0 50 HJAA COc1cccc(CNCC[C@H]2CCC(=O)N2CC2(c3ccccc3)CCCC2)c1 14995088 ZTMWHPSXXQAMQS-HSZRJFAPSA-N 406.570 4.678 0 50 HJAA CC(=O)c1ccc(C(=O)N2CCC[C@@H](C(=O)c3ccc4c5c(cccc35)CC4)C2)s1 15063339 IXXIQPOHBZWBRK-GOSISDBHSA-N 417.530 4.938 0 50 HJAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1CCC(C)CC1 17082552 HZKWJGXUILHWFN-UHFFFAOYSA-N 402.585 4.944 0 50 HJAA O=C(Nc1ccc(Cl)cc1F)N1CCN(Cc2ccc(F)cc2Cl)CC1 20435964 RTYWPDNRWASUMS-UHFFFAOYSA-N 400.256 4.621 0 50 HJAA COc1ccccc1[C@H](CNC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)N1CCCC1 221970382 XGXAHNWEXGKXAX-WBJPEYBSSA-N 416.993 4.526 0 50 HJAA C[C@H](CNC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12)c1nncn1C 807355660 WOQNMJNTACKFIN-QGZVFWFLSA-N 421.504 4.717 0 50 HJAA COc1ccccc1[C@H](CC(=O)O)NC(=O)C[C@H](C)c1ccc(C(F)(F)F)cc1 1875264754 VSNSAYHTZPKQJP-GUYCJALGSA-N 409.404 4.540 0 50 HJAA CCOC(=O)c1c(CC(C)C)csc1NC(=O)c1ccc(Br)o1 708619 FCWTUCWHKIAFOD-UHFFFAOYSA-N 400.294 4.731 0 50 HJAA O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1cccs1 1109988 IINPLLVMTGBWDX-UHFFFAOYSA-N 413.490 4.884 0 50 HJAA O=c1c2ccccc2n(Cc2ccccc2Cl)c(=O)n1Cc1ccccc1Cl 1114754 SKUIDFXKYVIBQC-UHFFFAOYSA-N 411.288 4.567 0 50 HJAA CCCN(CCC)C(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccc(C)cc1 1216386 NBQXSDIUUWQTCG-UHFFFAOYSA-N 404.514 4.695 0 50 HJAA COC(=O)c1c(NC(=O)CSc2ncnc3sc(C)c(C)c23)sc(C)c1C 1803386 RBNPMNDPNMIMMR-UHFFFAOYSA-N 421.569 4.504 0 50 HJAA COCCOc1ccc(Cl)cc1NC(=O)COc1ccc(Cl)cc1Cl 4810696 RUEUJAHFCCCOGV-UHFFFAOYSA-N 404.677 4.690 0 50 HJAA O=c1[nH]c(SC(c2ccccc2)c2ccccc2)nc(O)c1Cc1ccccc1 5072926 XMFHANSHGKINAO-UHFFFAOYSA-N 400.503 4.948 0 50 HJAA Cc1c(C(=O)NCCOC(C)C)sc2ncnc(N[C@H]3CCCc4ccccc43)c12 11870843 XLGOHYJPIKRLTF-SFHVURJKSA-N 424.570 4.644 0 50 HJAA COc1ccc(CN(C)C(C)C)cc1O[C@H](C)CNC(=O)c1cccc2ccccc12 12039011 FWKBLAYOBBSDMF-LJQANCHMSA-N 420.553 4.886 0 50 HJAA Cc1ccccc1CSc1nnc(CN(C)Cc2ccccc2)n1C[C@H]1CCCO1 55131325 SFCMBNIDCSQWGY-JOCHJYFZSA-N 422.598 4.690 0 50 HJAA Cc1ccc(-n2cc(CN(C)[C@@H](C)c3ccncn3)c(-c3ccc(F)cc3)n2)cc1 55358538 ZUNNFIIFFBAUJM-SFHVURJKSA-N 401.489 4.970 0 50 HJAA COc1cccc(C2=NN3[C@H](c4c(F)cccc4Cl)Oc4ccccc4[C@H]3C2)c1 239412445 SRURWPSNHLRWPG-OFNKIYASSA-N 408.860 5.730 0 50 HJAA Cc1ccc(-c2csc3ncnc(N[C@H](CO)C[C@H](O)c4ccccc4)c23)cc1 754082147 FSEGEXPWUPRBAB-ICSRJNTNSA-N 405.523 4.563 0 50 HJAA C[C@@H](O)c1nc2ccc(NC(=O)c3ccc(CSc4ccccn4)cc3)cc2[nH]1 952987241 KWYJQOBKKUIYQY-CQSZACIVSA-N 404.495 4.556 0 50 HJAA O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCC[C@@H]1CC1CCCC1 1875342970 BHUHJZVEJHQDBX-HXUWFJFHSA-N 401.510 4.571 0 50 HJAA CC[C@H](NC(=O)c1cc2cc(Br)cc(C)c2[nH]1)[C@H](O)c1ccccc1F 2325850690 FMZUOFZWRPKUSX-QFBILLFUSA-N 419.294 4.620 0 50 HJAA COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1ccc(OC)cc1OC 1113778 AFRHGJWLCOJXIO-UHFFFAOYSA-N 411.479 4.780 0 50 HJAA CCCOC(=O)c1ccc(NC(=O)/C=C/c2cc(Br)ccc2OC)cc1 1927688 DIURDJHICOYDAL-IZZDOVSWSA-N 418.287 4.676 0 50 HJAA COc1ccc(CCNc2nc(C(F)(F)F)nc3c(C)cc(C)cc23)cc1OC 2684997 MHYZWCMBWDJNJY-UHFFFAOYSA-N 405.420 4.937 0 50 HJAA O=C(Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1 2855920 BOSYCRXVFPYHIY-UHFFFAOYSA-N 419.912 4.555 0 50 HJAA COc1cc2c(cc1NC(=O)CCn1cc(Br)cn1)oc1ccccc12 4178561 ZJOLPPJDVUZVHI-UHFFFAOYSA-N 414.259 4.582 0 50 HJAA COc1ccc(-c2cc(-c3ccc(C)cc3)nc(-n3nc(C)cc3C)n2)cc1OC 5008487 MWLUBLKZNOTLBC-UHFFFAOYSA-N 400.482 4.939 0 50 HJAA COc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3Cl)n[nH]2)cc1 5578587 ZVSDZOIKGCRPSS-UHFFFAOYSA-N 409.298 4.518 0 50 HJAA C[C@H](NC(=O)c1ccc2oc(-c3ccc(C(F)(F)F)cc3)nc2c1)c1cnn(C)c1 12076513 GCEHEWMHUDCTBF-LBPRGKRZSA-N 414.387 4.738 0 50 HJAA O=C1CC[C@@H](CCNCc2ccc(F)cc2)N1Cc1nc(-c2ccccc2)cs1 12165787 RYKOQNRBOGGAFL-FQEVSTJZSA-N 409.530 4.620 0 50 HJAA O=C(CC[C@H]1CCCN(Cc2c[nH]nc2-c2ccc(F)cc2)C1)Nc1ccccc1F 12305021 HLOQOBUYSNJOMN-QGZVFWFLSA-N 424.495 4.986 0 50 HJAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(c2ccccc2F)CC1 13320551 AJQKKUONRNYMIP-UHFFFAOYSA-N 401.791 4.852 0 50 HJAA Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12 43201623 NRSGWEVTVGZDFC-UHFFFAOYSA-N 402.792 4.711 0 50 HJAA in-vitro O=C(c1ccc(-c2ccc(CO)cc2)nc1)N1CCC(CCc2ccccc2)CC1 71776580 CWUYOZPKOCJFIS-UHFFFAOYSA-N 400.522 4.726 0 50 HJAA COc1ccc(CCNC[C@@](O)(c2ccccc2)c2cc3ccccc3o2)cc1OC 96027701 CYADDRXUAUOZFT-AREMUKBSSA-N 417.505 4.518 0 50 HJAA C[C@@H]1CC[C@H]2C(=O)N(c3ccc(OCC(=O)c4ccc(Cl)cc4)cc3)C(=O)[C@H]2C1 101880485 LEZYHQGRQYEYKG-XMCHAPAWSA-N 411.885 4.527 0 50 HJAA COc1ccc(OC)c(C2=NN(C(C)=O)[C@H](c3cc4cccc(C)c4nc3Cl)C2)c1 241965655 UUTVRMUMOFGRFN-FQEVSTJZSA-N 423.900 4.911 0 50 HJAA CC[C@H](C)[C@H]1SC[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 725240459 HRIYWBAEXOUWJP-LVXYXVKQSA-N 411.523 4.810 0 50 HJAA C[C@@H](NC(=O)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)c1ccc2c(c1)CC(=O)N2 741907904 ZEHAKHVQLKHCDZ-GFCCVEGCSA-N 410.395 4.757 0 50 HJAA Cc1noc(C)c1-c1ccc(S(=O)(=O)N[C@H](CC(C)(C)C)c2cccnc2)s1 825306864 XNXCWMDWCIEKQL-MRXNPFEDSA-N 419.572 4.871 0 50 HJAA C[C@@H]1CC[C@@H]2N(C[C@@H]3[C@H](CC[C@H]4[C@@H]5CC=C6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H]43)[C@]2(C)O)C1 1848443757 YRLBRLSLZIRTGX-SWPCLHKVSA-N 413.646 4.627 0 50 HJAA Cc1cc(C)cc(OCc2noc(COC(=O)C3CC(c4cccc(F)c4)C3)n2)c1 1875252708 XFNRWGHJEAOCAC-UHFFFAOYSA-N 410.445 4.642 0 50 HJAA C[C@H](Oc1ccc(-c2nc3ccccc3s2)cc1)C(=O)OCCCn1ccnc1 2325743382 IPOJQDZEJFVQNY-INIZCTEOSA-N 407.495 4.561 0 50 HJAA COc1ccc(-c2oc(C)cc2C(=O)Nc2cccc(OCCn3ccnc3)c2)cc1 2325748497 UJWAXMHKWCVBES-UHFFFAOYSA-N 417.465 4.791 0 50 HJAA CCOc1ccccc1N1CCN(C(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)CC1 1112859 SZAPJCHDGFLBIC-OAHLLOKOSA-N 423.340 4.508 0 50 HJAA Cc1cc(I)ccc1NC(=O)c1ccccc1Br 1230715 DCSMCMGLUDJREJ-UHFFFAOYSA-N 416.056 4.614 0 50 HJAA CCOc1cc(C(=O)Nc2ccc(NC(=O)C(C)C)cc2)cc(OCC)c1OCC 2881734 CPCINRHBNRKVIX-UHFFFAOYSA-N 414.502 4.730 0 50 HJAA COc1cccc(NC(=O)CCC2CCN(Cc3cccc4cccnc34)CC2)c1 12198856 AINACAMPHRZXLX-UHFFFAOYSA-N 403.526 4.874 0 50 HJAA CN(CC[C@H]1CCCCO1)C(=O)c1csc2nc(-c3ccccc3Cl)cn12 12438853 FJCCQAJWDIMOJD-CQSZACIVSA-N 403.935 4.747 0 50 HJAA COc1ccc(C(=O)N2CCC[C@H](C(=O)c3ccc(-c4ccccc4)c(F)c3)C2)o1 12573158 RXXJGFXUTDAMHJ-SFHVURJKSA-N 407.441 4.829 0 50 HJAA CN(C[C@@H](O)COc1cccc(CNCc2ccccc2Cl)c1)C1CCCCC1 12584929 YBBWPUIYNBSLGL-JOCHJYFZSA-N 416.993 4.634 0 50 HJAA O=C(CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1)NCCCC1CCCC1 12597592 MBLUYXIZQMGFRF-UHFFFAOYSA-N 409.452 4.698 0 50 HJAA COc1ccc2nc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)[nH]c2c1 14162143 HPURYAFDDPXRCC-UHFFFAOYSA-N 415.824 4.975 0 50 HJAA COc1ccc(CNc2nc(C)c(-c3ccn(-c4ccc5c(c4)OCO5)n3)s2)cc1 14964584 IPFGWWSDFOMZOG-UHFFFAOYSA-N 420.494 4.654 0 50 HJAA O=C(Nc1ccc(Br)cc1Cl)NC1CCN(Cc2ccccc2)CC1 16345586 JSDRJYGIAAMYKZ-UHFFFAOYSA-N 422.754 4.889 0 50 HJAA O=C(O)CC1(CC(=O)Nc2nc(-c3cccc(Br)c3)cs2)CCCC1 17093480 VDNKVJSIRMGSCX-UHFFFAOYSA-N 423.332 4.936 0 50 HJAA COCCCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(Cl)cc3)nc21 20605512 VAEASKHZIGIESD-UHFFFAOYSA-N 411.861 4.749 0 50 HJAA C[C@@](Cc1ccccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 44460271 VNYGHKCAXQKZEQ-VWLOTQADSA-N 419.452 4.750 0 50 HJAA in-vitro COc1cc(-c2nc(C)cnc2C)cc2c1OCCN(Cc1cccc(Cl)c1)C2 55325341 GUYPMZVHHNODQF-UHFFFAOYSA-N 409.917 4.817 0 50 HJAA Cc1nc(C(=O)Nc2nn(-c3ccc(F)cc3)c3cccc(OC(C)C)c23)c(C)o1 72425721 QZZMAOVYVYFZKV-UHFFFAOYSA-N 408.433 4.809 0 50 HJAA CC[C@H](C(=O)N1CCCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1)c1ccccc1 169779541 NXJAJZJMUUSZET-NRFANRHFSA-N 422.960 4.963 0 50 HJAA CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C(=O)[C@H]1C[C@@H]1c1ccccc1 208253780 KZCMWDVOFXAAGZ-RPWUZVMVSA-N 410.989 4.857 0 50 HJAA COc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](c1ccc(OC)c(OC)c1)O2 226581298 AMXVGDZWMXQINT-SQJMNOBHSA-N 416.477 4.955 0 50 HJAA C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(-c4cc(C(=O)O)c5ccccc5n4)c3)C(=O)[C@H]2C1 239128727 KRHLFRKHJGTREM-CCKFTAQKSA-N 414.461 4.526 0 50 HJAA CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257355306 AELZDZIWKOZSSW-NEOFKDEZSA-N 418.574 4.709 0 50 HJAA COc1cc2c(cc1O)CCN(C(=O)C[C@H](c1ccc(Cl)cc1)n1cccc1)[C@@H]2C 952963936 MXQHMOVHAKUJKZ-IIBYNOLFSA-N 424.928 4.981 0 50 HJAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N(C)C4CCCCC4)c3n2)cc1 815372 MSULRPXPUFYMSO-UHFFFAOYSA-N 414.456 4.747 0 50 HJAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)NC(=O)CC(C)(C)C 950475 NNYFBYXHGKRIGR-UHFFFAOYSA-N 404.557 4.841 0 50 HJAA CSc1ccccc1NC(=O)c1ccc(Cn2nc(C)c(Br)c2C)o1 1002264 OPMUGBPSBNFAPZ-UHFFFAOYSA-N 420.332 4.878 0 50 HJAA O=C(CSc1nnc2ccccn12)Nc1ccc(-c2nc3ccccc3s2)cc1 1098236 NHJVBQNOJBBMPE-UHFFFAOYSA-N 417.519 4.737 0 50 HJAA CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1ccc(Cl)cc1 1111381 UERDCTXZVPJHPG-UHFFFAOYSA-N 416.934 4.666 0 50 HJAA Cc1cc(I)ccc1NC(=O)Cc1cccc2ccccc12 1115184 FLTBQLQPIVCKGL-UHFFFAOYSA-N 401.247 4.934 0 50 HJAA Cc1nc2ccc(Br)cc2c2c1C[C@@H]([C@@](C)(Cl)Br)O2 1211864 CVHUBQBRMHLQCZ-GXTWGEPZSA-N 405.517 4.959 0 50 HJAA biogenic CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1 2734772 UVWKMRLYJXECNU-QGZVFWFLSA-N 408.523 4.683 0 50 HJAA COc1ccc(Cl)cc1NC(=O)Cn1ccc2c(Cl)cc(Cl)cc2c1=O 4542433 MDALBFSPVXWWIF-UHFFFAOYSA-N 411.672 4.609 0 50 HJAA Cc1ccccc1NC(=S)N[C@H](NC(=O)CC(C)(C)C)C(Cl)(Cl)Cl 5740623 TYBNZUFLVCYNTJ-ZDUSSCGKSA-N 410.798 4.530 0 50 HJAA COc1ccc(CCN2CCC[C@H](CN(C)Cc3cccc4cccnc34)C2)cc1 11661799 VOAIOXWEMPBVQB-JOCHJYFZSA-N 403.570 4.630 0 50 HJAA Cc1cccc(-c2cccc(NC(=O)[C@H]3CCCN(Cc4cnc(C)nc4)C3)c2)c1 11754145 LXEXWXCHFIMAMY-QHCPKHFHSA-N 400.526 4.611 0 50 HJAA C[C@@H](CNC(=O)CC1CCCC1)Oc1cccc(CN(C)Cc2ccsc2)c1 12100134 CQYJLUJKSKBDEE-SFHVURJKSA-N 400.588 4.844 0 50 HJAA COc1cccc(C[C@@]2(CO)CCCN(Cc3c[nH]nc3-c3cc(C)ccc3C)C2)c1 12304895 MVVBQPCIUZXHRV-SANMLTNESA-N 419.569 4.519 0 50 HJAA CC(=O)c1cc(CC(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccn2)cs1 12443205 GJOVJFXMCAWRLG-DEOSSOPVSA-N 415.518 4.544 0 50 HJAA Cc1cc(C)c(C(=O)N(CC2CCN(Cc3ccccc3C)CC2)C[C@@H]2CCCO2)o1 15064252 VLKZDCCJJJTZFU-DEOSSOPVSA-N 424.585 4.738 0 50 HJAA COc1ccc(Cl)cc1NC(=O)c1cc2cc(Br)ccc2oc1=N 17087781 OODUPBDTYHCJJZ-UHFFFAOYSA-N 407.651 4.589 0 50 HJAA Cc1noc(C)c1COc1ccccc1C(=O)Nc1cc(C)n(Cc2ccccc2)n1 20617511 GGFKNJBWEBFWNL-UHFFFAOYSA-N 416.481 4.676 0 50 HJAA Cc1oc(-c2cc(F)ccc2F)nc1CN1CCN(c2ccccc2Cl)CC1 55384397 NZHOMDXEEDKCMZ-UHFFFAOYSA-N 403.860 4.904 0 50 HJAA Cc1nn(-c2ccc(Nc3ccc(NC(=O)C4CCCCC4)cc3)nn2)c(C)c1C 72437214 QSUROHNMZPYYCV-UHFFFAOYSA-N 404.518 4.850 0 50 HJAA O=C(CCCc1ccccc1)N[C@@H]1CCCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)C1 169753447 WXSDSLPOAHHERH-OAQYLSRUSA-N 422.960 4.838 0 50 HJAA O=C(NC[C@@H]1[C@H]2Cc3ccccc3[C@H]21)N1CCC(c2nc3ccccc3s2)CC1 426538587 JRHCJBYPWHSUFZ-WOIUINJBSA-N 403.551 4.771 0 50 HJAA CCc1nc(C(=O)N[C@@H]2CC[C@H]3CCC[C@@H]3C2)nn1-c1c(Cl)cccc1Cl 1353524053 WYNIKCRMEFAZDX-MGPQQGTHSA-N 407.345 4.835 0 50 HJAA COc1ccc(CC(=O)Nc2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1OC 1125161 DECYMJQROJXZMG-UHFFFAOYSA-N 415.449 4.602 0 50 HJAA O=S(=O)(Nc1ccc(CSc2ccccc2)cc1)c1ccc2c(c1)OCCO2 1146878 DKAVWNBAASRBMS-UHFFFAOYSA-N 413.520 4.551 0 50 HJAA CC(C)c1ccc(CNC(=O)CSCC(=O)Nc2ccc3ccccc3c2)cc1 2870186 KQNBZYSKIQNPBT-UHFFFAOYSA-N 406.551 4.951 0 50 HJAA COc1ccccc1C(=O)NC(=S)Nc1ccc(-c2nc3ccc(C)cc3o2)cc1 2979005 NRPPVZUHMFRIQS-UHFFFAOYSA-N 417.490 4.939 0 50 HJAA O=c1cc(-c2ccccc2)c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2o1 2990873 NXOHJBDYVYUNQS-UHFFFAOYSA-N 412.850 4.881 0 50 HJAA COc1cccc(OC)c1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 4998766 CKVIFNXOYKUFFW-UHFFFAOYSA-N 408.420 4.965 0 50 HJAA COc1cc(CN2CCC[C@H](C(=O)c3ccccc3SC)C2)cc(Cl)c1O 12094224 IRJJYPKPZZBCRR-HNNXBMFYSA-N 405.947 4.871 0 50 HJAA CCn1cc(C(=O)Nc2ccc(OCc3ccccc3)cc2)c(=O)c2ccc(C)nc21 12389611 NXUYDXRBWRSLAW-UHFFFAOYSA-N 413.477 4.556 0 50 HJAA Cc1ccc(OCCN(C)[C@H]2CCC(=O)N(Cc3cccc(Cl)c3)CC2)cc1 15068626 CWCOVYKAIUPFQI-NRFANRHFSA-N 400.950 4.540 0 50 HJAA COc1ccc(-c2noc(CC3CCN(C(=O)CCCc4ccccc4)CC3)n2)cc1 169754674 LHSASBSGYDGWAB-UHFFFAOYSA-N 419.525 4.549 0 50 HJAA 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]3CC(=O)[C@]12C 257355597 BNXKKGNFJUFIND-MNJVDJNJSA-N 404.591 4.775 0 50 HJAA CC[C@@H](C(=O)Nc1nnc(SC(C)C)s1)n1cc(C(C)=O)c2ccccc21 1506411014 GVUHDYPGIMGATO-HNNXBMFYSA-N 402.545 4.786 0 50 HJAA COc1cccc(-c2[nH]c(-c3ccc(CC(C)C)[nH]3)nc2-c2oc(C)cc(=O)c2O)c1 1857526393 DRTBUSHZFMAXEE-UHFFFAOYSA-N 419.481 4.913 0 50 HJAA O=C1C(Cl)=C(Nc2cccc(C(F)(F)F)c2)C(=O)N1c1ccc(Cl)cc1 947528 FPKNXQLHSVKOLB-UHFFFAOYSA-N 401.171 4.795 0 50 HJAA Cc1ccccc1CN(c1ccc(C(=O)Nc2cccc(C)c2C)cc1)S(C)(=O)=O 2838233 QIYGQQJUUNKPAH-UHFFFAOYSA-N 422.550 4.830 0 50 HJAA O=C(c1cccnc1)N(Cc1cccc(OCCc2ccsc2)c1)C[C@H]1CCCO1 12453796 CAOCPXIYJPDRMM-HSZRJFAPSA-N 422.550 4.586 0 50 HJAA O=C(CCC1CCN(Cc2ccc(OC(F)F)cc2)CC1)NCc1ccc(F)cc1 15077885 VRIUJJRNZJTNNR-UHFFFAOYSA-N 420.475 4.736 0 50 HJAA Cc1cccc(NC(=O)c2c(NC(=O)C[C@@H](C)CC(=O)O)sc3c2CCCC3)c1 17090015 YSQMWJSXOYYNCB-CQSZACIVSA-N 414.527 4.627 0 50 HJAA O=C(Nc1ccc2c(c1)CCC2)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 20435767 NNIOTXGNIXKXTJ-UHFFFAOYSA-N 404.341 4.832 0 50 HJAA O=C1[C@@H]2[C@@H](C(=O)N1c1ccccn1)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1 169693208 NJISHQWUFSGDBB-WNLYKICVSA-N 404.469 4.505 0 50 HJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@@H](c3cccc(O)c3)C2=C1O 409414133 OSKZUQKOBQDBBK-OAQYLSRUSA-N 401.466 4.778 0 50 HJAA O=C(N[C@H]1CCOc2ccc(F)cc21)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 731587429 TXWRWZKMDWLPJI-JTHBVZDNSA-N 417.436 4.534 0 50 HJAA O=S(=O)(c1ccc(Sc2cc(-c3cccs3)ncn2)cc1)C(F)(F)F 1875341686 CMCCUQVMTVJSEE-UHFFFAOYSA-N 402.444 4.650 0 50 HJAA O=C1C[C@H](n2c(-c3ccccc3)nc3ccccc32)C(=O)N1c1ccc(Cl)cc1 1110575 XMYBFZJZDSHKBR-FQEVSTJZSA-N 401.853 4.861 0 50 HJAA COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4OC)cc3n2)cc1Cl 1166828 MMVQXXPZBRZZMQ-UHFFFAOYSA-N 422.872 4.652 0 50 HJAA O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1 1180593 NTDOYEMAACFKFI-MDWZMJQESA-N 407.520 4.527 0 50 HJAA O=C(NC1CCCC1)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 1217037 PDRWUCPWUYMCJJ-UHFFFAOYSA-N 408.811 4.741 0 50 HJAA COCc1cc([C@H]2SCC(O)=Nc3c2c(C)nn3-c2ccccc2)ccc1OC 2256104 KFYSRHWBSUJCSP-OAQYLSRUSA-N 409.511 4.760 0 50 HJAA Cc1nc2sccn2c1CN1CCC[C@H](C(=O)Nc2ccc(-c3ccco3)cc2)C1 11820042 BQKRRMKZNSWFFI-SFHVURJKSA-N 420.538 4.815 0 50 HJAA COc1ccccc1OC1CCN(Cc2c[nH]nc2-c2cc3ccccc3o2)CC1 11936735 DGGCBOULVNXPAC-UHFFFAOYSA-N 403.482 4.875 0 50 HJAA CN(Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1)Cc1nccn1C 12299699 QSJWJYSQFKCJRH-UHFFFAOYSA-N 411.509 4.710 0 50 HJAA O=C(Nc1ccccc1Oc1cccnc1)[C@H]1CCCN(C2Cc3ccccc3C2)C1 12448950 GZUCERVYAMEPKS-NRFANRHFSA-N 413.521 4.692 0 50 HJAA Cc1c([C@@H](C)NC2CCN(Cc3ccccc3)CC2)cnn1-c1ccc(F)cc1F 14966867 ZXOSADAANWGBPB-QGZVFWFLSA-N 410.512 4.774 0 50 HJAA CCOC(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)Nc2ccccc2Cl)C1 15078816 RXPYBVBESMBSJW-JOCHJYFZSA-N 400.906 4.760 0 50 HJAA CSc1ccc(NC(=O)N2CCC(CO)(Cc3ccc(Cl)cc3)CC2)cc1 20110117 QHTHEWGWMYYJKT-UHFFFAOYSA-N 404.963 4.911 0 50 HJAA O=C(O)c1cc(/C=C/c2ccc(/C=C/c3ccc(O)c(C(=O)O)c3)c(F)c2)ccc1O 28711379 DZXZHGCGNRRJEG-WMWQKROPSA-N 420.392 4.974 0 50 HJAA in-vitro CCN1c2cc(C(=O)NCc3ccc(C(C)C)cc3)ccc2C(=O)N2CCCCC[C@H]21 169766385 JDTPUUWYFBMEQK-DEOSSOPVSA-N 419.569 4.922 0 50 HJAA CCn1c(S[C@@H](C)c2nnc(-c3ccccc3F)s2)nnc1-c1ccncc1 170600458 DBXSMYQUKIFGDB-LBPRGKRZSA-N 412.519 4.871 0 50 HJAA CC(C)(c1ccccc1)c1nnc(NC(=O)c2cnc(-c3ccccc3)nc2)s1 170622579 DIQQLVFPIQZUBE-UHFFFAOYSA-N 401.495 4.573 0 50 HJAA Cc1nc(C)c(CNC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)o1 253417366 NKPPOXNHFYLPJW-UHFFFAOYSA-N 406.873 4.728 0 50 HJAA COc1ccc(-c2cc(C(=O)N(C)[C@H]3CCCSC3)nn2-c2ccccc2)cc1 1875264364 WUBZVIXLIHITFZ-IBGZPJMESA-N 407.539 4.516 0 50 HJAA CCOc1ccc([C@@H](NC(=O)c2cc3c(Cl)cc(Cl)cc3[nH]2)C(=O)OC)cc1 2325860510 KLEDTKAHILOGFU-GOSISDBHSA-N 421.280 4.518 0 50 HJAA O=S(=O)(N[C@H](c1c[nH]c2ccccc12)C(Cl)(Cl)Cl)c1ccccc1 853677 IAGKXBPVGZSOQX-OAHLLOKOSA-N 403.718 4.558 0 50 HJAA CCc1c(C)c2ccc(OCc3ccccc3)c(I)c2oc1=O 1216885 KHUSHOQAYCMEFZ-UHFFFAOYSA-N 420.246 4.847 0 50 HJAA CCOC(=O)C1=C(Nc2ccccc2)C=C(C)[C@@H](C(=O)OCC)[C@H]1c1ccccc1 2250650 OXNMVQWARCQQAH-FGZHOGPDSA-N 405.494 4.839 0 50 HJAA CN(Cc1cscn1)C(=O)[C@@H]1CC12CCN(Cc1cccc(-c3ccco3)c1)CC2 12038931 PPQZBXFSLXKTNW-NRFANRHFSA-N 421.566 4.664 0 50 HJAA O=C(c1cccc(-c2ccccc2F)c1)N1CCC[C@](CO)(Cc2ccccc2)C1 12072795 ZAEHXRWFUDBMTO-SANMLTNESA-N 403.497 4.950 0 50 HJAA O=C(c1ccncc1)N(Cc1ccc(OCc2cccc(F)c2)cc1)C[C@@H]1CCCO1 12453527 NXWCMSKJZRSVRZ-DEOSSOPVSA-N 420.484 4.621 0 50 HJAA COc1cccc2c(C)cc(S[C@@H](C)C(=O)Nc3ccc(NC(C)=O)cc3)nc12 16624976 XLCYHWZCEDYLRO-AWEZNQCLSA-N 409.511 4.630 0 50 HJAA Fc1ccc(CSCc2nnc(S)n2-c2ccc3c(c2)OCCO3)c(Cl)c1 17093727 DHGKEPBYPZTCGM-UHFFFAOYSA-N 423.922 4.553 0 50 HJAA O=C(/C=C/c1ccccn1)N(Cc1cccnc1)C[C@@H]1CCCN(C2CCCCC2)C1 19228919 TYSYVLZRLZYCPO-YAOQVBECSA-N 418.585 4.563 0 50 HJAA CC(C)(C)c1ccc(C(=O)N[C@@H](NCc2ccco2)C(Cl)(Cl)Cl)cc1 19535186 XVRVKWGIJKLMMH-MRXNPFEDSA-N 403.737 4.793 0 50 HJAA OC1(c2ccc(Br)cc2)CCN(Cc2ccccc2C(F)(F)F)CC1 23282906 UWDMRSVSGZRYSZ-UHFFFAOYSA-N 414.265 4.952 0 50 HJAA COc1ccc(CN(C)[C@@H](c2ccccc2)c2nnnn2-c2ccccc2C)cc1C 55447648 NOIOTXMHRFONQN-DEOSSOPVSA-N 413.525 4.509 0 50 HJAA Cc1ccc(-c2ccsc2C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCCC2)cc1 109907785 LJYQVGVEGOJIEI-JOCHJYFZSA-N 418.562 4.687 0 50 HJAA CC(C)(C)OC(=O)NC1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 218900213 IWWMERGHDNCVDX-UHFFFAOYSA-N 422.525 4.925 0 50 HJAA Cc1ccc(C(C)C)c(Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)c1 239425999 VOVSFTFOXZXHLQ-SGEJCHJDSA-N 413.517 5.468 0 50 HJAA CSCC[C@@H](NC(=O)CCCc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1 252484874 GJVPZLIQJZXNOI-OAQYLSRUSA-N 420.582 4.988 0 50 HJAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4Cc5c(c(C)nn5C(C)=O)[C@@]4(C)CC[C@H]32)C1 252694471 LFSRWPRCKLPVBQ-QIPSTXGNSA-N 410.558 4.760 0 50 HJAA biogenic O=C(NC[C@H](CO)CC1CCOCC1)c1ccccc1-c1ccc(C(F)(F)F)cc1 1256015059 CEHFKOWSXPNQSL-QGZVFWFLSA-N 421.459 4.527 0 50 HJAA O=C(Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1)[C@@H]1C[C@@H]1c1cccs1 1857798382 BYQZYKLEZWISAV-ZWKOTPCHSA-N 417.939 4.977 0 50 HJAA CCN(CC)[C@H]1C(=O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1Cl 1175040 KUMGQXUTBQSYMW-ZWKOTPCHSA-N 407.739 4.897 0 50 HJAA Cc1cc(O)c(NC(=S)NC(=O)c2cc(Br)ccc2Cl)cc1C 1182774 QMWVLGDKIVEWHD-UHFFFAOYSA-N 413.724 4.552 0 50 HJAA Cc1ccc(SCc2cc(=O)[nH]c(Nc3nc(C)c4cc(C)c(C)cc4n3)n2)cc1 1829155 CXOWHXHVUSKJKU-UHFFFAOYSA-N 417.538 4.983 0 50 HJAA O=Cc1ccccc1OCC(=O)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1 2866600 GWCOQJNRJDGYDG-UHFFFAOYSA-N 420.412 4.583 0 50 HJAA COc1ccc(OC)c([C@@H]2CC(=O)c3c([nH]c(C(=O)O[C@@H]4CCC[C@H]4C)c3C)C2)c1 4134279 KBFNCLYMPJJHTQ-IAMHBRQHSA-N 411.498 4.598 0 50 HJAA CC1=C(C(=O)OCc2ccc(C)cc2)[C@@H](c2cccc(Cl)c2Cl)CC(=O)N1 4913401 VPWDUHWBQMHZIL-MRXNPFEDSA-N 404.293 4.923 0 50 HJAA CCCC(=O)N1CCN(c2ccc(NC(=O)c3cc(C)cc(C)c3)cc2Cl)CC1 5042041 DMXBOPOQDGNBKU-UHFFFAOYSA-N 413.949 4.658 0 50 HJAA O=C(CSc1ncn(-c2ccccc2)n1)Nc1cc(C(F)(F)F)ccc1Cl 9235814 GTJUELAIVWTAIG-UHFFFAOYSA-N 412.824 4.670 0 50 HJAA Cc1c(C(=O)NCCC2=CCCCC2)sc2ncnc(NCc3ccccn3)c12 14968751 HBYYNXIZFCNMOZ-UHFFFAOYSA-N 407.543 4.627 0 50 HJAA O=C(NCc1ccccc1F)c1ccc(N2CCC(NCc3ccccc3)CC2)cc1 14980321 WTRPCFMDLJGXRT-UHFFFAOYSA-N 417.528 4.514 0 50 HJAA CCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)cc1 17091202 SFHAIISXLZFLSP-INIZCTEOSA-N 417.600 4.621 0 50 HJAA O=C(c1cnn(Cc2ccccc2)c1)N1CCCC[C@@H]1c1nc(-c2ccccc2)c[nH]1 170605872 IHBHNVYPTCMGBT-HSZRJFAPSA-N 411.509 4.689 0 50 HJAA Cc1cc(NC(=O)CS[C@@H](C)c2nc3ccccc3[nH]2)n([C@H]2C[C@H]3CC[C@H]2C3)n1 252511459 HBGOOIRYGKRXTL-FPXQBCRKSA-N 409.559 4.862 0 50 HJAA CN(C(=O)c1csc(-c2cccc(C(F)(F)F)c2)n1)[C@@H]1[C@@H]2CCO[C@H]2C1(C)C 252537161 KMJFAIBCLOGSOU-NUEKZKHPSA-N 410.461 4.714 0 50 HJAA CC(=O)N1CCC[C@@H](CNC(=O)c2ccc(F)cc2-c2ccc(Cl)c(Cl)c2)C1 477331207 NDYAZLFAACAQLX-AWEZNQCLSA-N 423.315 4.788 0 50 HJAA CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(NS(C)(=O)=O)c(F)c3)ccc21 2332239378 NDBYFCWUMRANFQ-UHFFFAOYSA-N 418.534 4.799 0 50 HJAA O=C(NC[C@H]1CCCO1)c1cc(-c2ccccc2)nc2ccc(Br)cc12 999720 YKPOBBDQAXVEDM-MRXNPFEDSA-N 411.299 4.573 0 50 HJAA CC(C)(C)C(=O)Nc1ccc(C(=O)Nc2cccc(I)c2)cc1 1215955 QFVWSPCHFISEJR-UHFFFAOYSA-N 422.266 4.528 0 50 HJAA O[C@]1(c2ccc(OC(F)F)cc2)C[N+]2=C(CCCCC2)N1c1ccc(Cl)cc1 3104154 UFPYHUGGHVAPSP-NRFANRHFSA-N 407.868 4.592 0 50 HJAA Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)o2)cc1Br 4808474 QRMDWNRVZLEYBJ-UHFFFAOYSA-N 404.289 4.538 0 50 HJAA CC(=O)c1cccc(CN2CCC[C@H](CCC(=O)NCc3ccccc3Cl)C2)c1 11817704 YRLPVSZNSVYTCB-LJQANCHMSA-N 412.961 4.851 0 50 HJAA O=C(Nc1ccccc1Oc1cccnc1)[C@@H]1CCCN(C(=O)C2=CCCCC2)C1 12208471 FOQXYQVKJJZNIZ-LJQANCHMSA-N 405.498 4.551 0 50 HJAA CCCCN(Cc1ccccc1)C(=O)CCc1nnc(Cc2c[nH]c3ccccc23)o1 12298387 SCWKGVPAEVJBDR-UHFFFAOYSA-N 416.525 4.903 0 50 HJAA O=C(CCc1nc2ccccc2s1)N1CCC[C@H](Nc2ccc(F)c(F)c2)C1 15070492 XLNSZBKBLJGLHF-HNNXBMFYSA-N 401.482 4.610 0 50 HJAA CC[C@@H](C)[C@@H](NC(=O)CC1(n2cccc2)CCSCC1)c1nc2ccccc2[nH]1 253394283 AMDHYBMSWXTRSE-DYESRHJHSA-N 410.587 4.880 0 50 HJAA CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 257355308 AELZDZIWKOZSSW-PTWADJDZSA-N 418.574 4.709 0 50 HJAA CC(C)Oc1ccc(-c2noc(-c3cc4n(n3)C[C@@H](c3ccc(F)cc3)OC4)n2)cc1 263617948 QPKLTSDGCYKOBC-NRFANRHFSA-N 420.444 4.798 0 50 HJAA NC(=O)CC[C@H]1CCCN(Cc2ccccc2OCc2c(F)cccc2Cl)C1 952986249 KKOWPSDNFIMCCH-MRXNPFEDSA-N 404.913 4.536 0 50 HJAA COc1ccc([C@H](CNC(=O)[C@@H]2C[C@H]2C(F)(F)F)c2c[nH]c3ccccc23)cc1 1440899466 ZYJGGUBSMFRWAS-ZIFCJYIRSA-N 402.416 4.623 0 50 HJAA CCN1CCO[C@@H](c2nc(-c3ccc(Oc4cccc(Cl)c4Cl)nc3)no2)C1 1775988853 MGRFUXSPACIQLZ-OAHLLOKOSA-N 421.284 4.624 0 50 HJAA O=C(NCc1ccccc1-c1ccncc1)NC[C@@H](O)c1c(Cl)cccc1Cl 1875260084 QPKUPAVEUPCAKH-LJQANCHMSA-N 416.308 4.588 0 50 HJAA Cc1ccc(-c2nc([C@H]3C[C@@]34CCOC4)n(-c3cccc(Br)c3)n2)cc1 1875349348 ULNQUBGJIXEZDO-WIYYLYMNSA-N 410.315 4.899 0 50 HJAA Cc1nc(C2(NC(=O)CCc3c(-c4ccc(F)cc4)[nH]c4ccccc34)CCC2)no1 2325714901 FWKHNFHRQSVPDL-UHFFFAOYSA-N 418.472 4.794 0 50 HJAA CCc1cc(Br)cc(C(=O)OCc2nc3c(s2)C[C@@H](C)CC3)c1N 2325852768 SDBHQDJWIIUDFT-JTQLQIEISA-N 409.349 4.532 0 50 HJAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)Cc1ccc(F)cc1 668530 VNIASHSPCCVAIN-UHFFFAOYSA-N 413.470 4.921 0 50 HJAA COc1ccccc1NC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C)c1C 1055918 QIEPROKRJRFIQV-UHFFFAOYSA-N 424.478 4.607 0 50 HJAA CCOC(=O)c1sc(SCCOc2ccc(Br)cc2)nc1C 2840296 NPBPYLLVNXITAM-UHFFFAOYSA-N 402.335 4.562 0 50 HJAA CCOC(=O)c1c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)sc(C)c1-c1ccccc1 5953054 RFDFVGVRSUKMKA-JKSUJKDBSA-N 413.495 4.506 0 50 HJAA O=C(OCc1ccccc1)N1CCC2(CC1)CNc1ccc(Br)cc12 95698573 DWOCYIKLSHIHNH-UHFFFAOYSA-N 401.304 4.545 0 50 HJAA Cc1ccc2nc(N=c3cc(-c4ccccc4)oc4ccc(Cl)cc34)sc2c1 238950844 ZXRWVGXALUQFIE-UHFFFAOYSA-N 402.906 6.904 0 50 HJAA Cn1ccnc1SC[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 248153195 UWCHXMLXDXSLPL-PFZOMXFUSA-N 418.647 4.647 0 50 HJAA CCCCc1cc(=O)oc2c1cc(O)c1oc(-c3ccc(OC)cc3)c(CC(=O)O)c12 1848443138 WXUBAYCSPVNXNV-UHFFFAOYSA-N 422.433 4.890 0 50 HJAA Cc1occc1C(=O)Nc1nc(CC(=O)N2CCC[C@H]2C=Cc2ccccc2)cs1 1857532983 XYXIZFJTTNRKEY-IBGZPJMESA-N 421.522 4.544 0 50 HJAA C[C@H]1CN(c2cc(Cl)ccc2Cl)CCN1C(=O)c1cc(O)nc2ccccc12 2325869369 KUYCPGJFXXXBHG-ZDUSSCGKSA-N 416.308 4.598 0 50 HJAA COc1ccc(CCN2C(=O)CS[C@H]2c2ccc(Cl)c(Cl)c2)cc1OC 647177 YYQYKWRLOOUWOT-IBGZPJMESA-N 412.338 4.827 0 50 HJAA Clc1ccc(Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1 712755 VIBVVDSRNNRIFK-UHFFFAOYSA-N 417.300 4.502 0 50 HJAA Cc1ccccc1C(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1C 882165 DPOVVSODXHMPML-UHFFFAOYSA-N 402.479 4.633 0 50 HJAA O=C(NCc1ccc(Cl)cc1Cl)c1ccccc1I 1065817 JHXAZSSDZVMDJY-UHFFFAOYSA-N 406.050 4.528 0 50 HJAA O=C1N(CCc2ccccc2)c2ccc(Cl)cc2[C@]1(O)c1c[nH]c2ccccc12 1108485 BZXZFZZBXFFNFK-DEOSSOPVSA-N 402.881 4.647 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCc2ccccc2)cc1OC 1175612 QZQINOPDEHPPCR-UHFFFAOYSA-N 414.461 4.914 0 50 HJAA COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(OC)c(OC)c4)=NN23)cc1 1244243 GREUMNGTKWBCJQ-BWKNWUBXSA-N 416.477 4.955 0 50 HJAA O=C(N[C@H](CO)Cc1c[nH]c2ccccc12)OCC1c2ccccc2-c2ccccc21 2560053 TYDUDYNHTCJBHI-SFHVURJKSA-N 412.489 4.610 0 50 HJAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cnn(Cc2ccccc2)c1 2761404 BVTOSNOPRDXJSI-UHFFFAOYSA-N 410.836 4.940 0 50 HJAA CCCOc1cc(/C=C2\N=C(c3ccccc3Br)OC2=O)ccc1OC 2844659 ZGVOYXYSORFYCD-WJDWOHSUSA-N 416.271 4.591 0 50 HJAA CCOC(=O)c1c([C@H]2COc3ccccc3O2)csc1NC(=O)c1ccccc1 2860687 SEEJNVMAWSDZJK-GOSISDBHSA-N 409.463 4.690 0 50 HJAA CCc1ccccc1NC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 5557188 XZEFWPBIGNGLLI-UHFFFAOYSA-N 415.445 4.746 0 50 HJAA biogenic CCOc1ccccc1[C@@H]1SCC(O)=Nc2c1c(O)nn2[C@H]1CCOC(C)(C)C1 9358509 GLHRZKVTMZEJED-UGSOOPFHSA-N 417.531 4.542 0 50 HJAA CSc1ccc(NC(=O)[C@H]2CC23CCN(Cc2ccc4c(c2)CCO4)CC3)cc1 11971763 KHWYUMJGNIAJRD-OAQYLSRUSA-N 408.567 4.584 0 50 HJAA Cc1ccc2nc(OCc3ccccc3Cl)c(CNCc3cnn(C)c3)cc2c1 12213395 VKKYJCMUMLBWBW-UHFFFAOYSA-N 406.917 4.799 0 50 HJAA CCn1nc(C)cc1C(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1cc(F)ccc1F 12430751 ZUWMLLBCCWILHM-HSZRJFAPSA-N 420.463 4.759 0 50 HJAA O=C(c1cn(Cc2ccc(F)cc2Cl)nn1)N1CCCC[C@@H]1c1ccc(F)cc1 12587864 KFKXJVPLQVZYIM-HXUWFJFHSA-N 416.859 4.625 0 50 HJAA O=C(N[C@H]1CCCc2c1cnn2-c1ccc(F)cc1F)c1c(F)cccc1Cl 14962901 RPMGUXQRVBDUFE-INIZCTEOSA-N 405.807 4.750 0 50 HJAA Cc1ccc(-c2noc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1 19849746 GOTAIPBZIBLSEC-UHFFFAOYSA-N 424.548 4.952 0 50 HJAA O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1cccs1 55526920 DMSYPXBHZWZTED-UHFFFAOYSA-N 411.958 4.976 0 50 HJAA Cc1nc(C(C)(C)NC(=O)Nc2ccc(N3C[C@H](C)O[C@H](C)C3)c(F)c2)sc1C 170633712 XSVYRVUDGCCQDK-BETUJISGSA-N 420.554 4.569 0 50 HJAA C[C@H](C(=O)NCCc1nc(-c2ccncc2)cs1)c1ccc(Cl)c(Cl)c1 479660602 RHOKRTPQVVQDCT-LBPRGKRZSA-N 406.338 4.974 0 50 HJAA Cc1c(C(=O)OCC23CC4CC(CC(C4)C2)C3)nnn1-c1ccc(OC(F)F)cc1 1875341543 XKUUWCONWUKHAP-UHFFFAOYSA-N 417.456 4.550 0 50 HJAA CCOC(=O)N1CCc2cc(NC(=O)[C@@H](N)c3ccc(-c4ccccc4)cc3)ccc21 1875351974 OPRHGLQJYSBAKK-QHCPKHFHSA-N 415.493 4.511 0 50 HJAA Cc1nn(-c2ccccc2)c2c1C(=O)CC(C)(C)C2(Br)Br 2080384057 QNMTZHMFZMNOJP-UHFFFAOYSA-N 412.125 4.736 0 50 HJAA O=C(CSc1nnc2sc3ccccc3n12)Nc1c(Cl)cccc1Cl 628180 VNYSAOYQTHWILO-UHFFFAOYSA-N 409.323 4.982 0 50 HJAA Cc1ccc(-n2c(SCC(=O)c3ccc(F)cc3)nc3ccccc3c2=O)cc1 634645 UFORDYGSWVRIBK-UHFFFAOYSA-N 404.466 4.808 0 50 HJAA CC[C@H]1CCCCN1C(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 753585 JKIWAAJQBNUQRN-HNNXBMFYSA-N 402.420 4.820 0 50 HJAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)n4c(C)nc5ccccc54)c3n2)cc1 1118590 VFVWXHXOJOOAKO-UHFFFAOYSA-N 417.419 4.989 0 50 HJAA CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccc(F)cc3)o2)cc1 1143572 KQYKOKAZFPRTIS-UHFFFAOYSA-N 401.463 4.642 0 50 HJAA NC(=O)c1c(NC(=O)c2cccc(OCc3ccccc3)c2)sc2c1CCCC2 1158017 KSZLVIMCVZKYQB-UHFFFAOYSA-N 406.507 4.557 0 50 HJAA Cc1ccc(C)c(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 1192430 KHYIWLHRYOFYOX-UHFFFAOYSA-N 424.522 4.500 0 50 HJAA O=C(OCC(Cl)=C(Cl)Cl)[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(F)cc1 1233707 NWOUSTDTERBBFI-OLZOCXBDSA-N 406.668 4.775 0 50 HJAA COc1ccc(-n2nc3ccc(NC(=O)c4ccc(C)cc4C)cc3n2)cc1Cl 1262891 FVIDWOKEOITYCB-UHFFFAOYSA-N 406.873 4.952 0 50 HJAA COc1ccc(CSc2nnc(SCc3ccc(C(=O)O)cc3)s2)cc1 2223131 ICTOSNZJZZMDOZ-UHFFFAOYSA-N 404.538 4.830 0 50 HJAA CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2Cl)CC1 4678179 SJDGQJZHQQPYMQ-UHFFFAOYSA-N 420.340 4.694 0 50 HJAA Cc1cc(C)c(OCC(=O)Nc2ccc(C(=O)Nc3ccc(O)cc3)cc2)cc1C 4809038 FWBQYJZOKKNZDM-UHFFFAOYSA-N 404.466 4.587 0 50 HJAA O=C(NC[C@H]1CCCN(C/C=C/c2ccccc2)C1)c1cccc(C(F)(F)F)c1 11711488 RXRWSDXYHZNELW-NTPDMAOXSA-N 402.460 4.861 0 50 HJAA CN(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)N[C@H]1CCCc2ccccc21 12036683 UTBSTIYWDYLFGS-VWLOTQADSA-N 414.549 4.988 0 50 HJAA Cc1nn(-c2ccc(F)cc2)c(C)c1CN[C@@H](C)c1cnn(-c2ccccc2)c1C 12201268 RIWSCOQHYKVEKA-INIZCTEOSA-N 403.505 4.973 0 50 HJAA CC[C@@H](C(=O)Nc1ccccc1C(F)(F)F)n1nc(-c2ccc(C)cc2)ccc1=O 20095361 LKJGBPPOGWBTNR-IBGZPJMESA-N 415.415 4.827 0 50 HJAA CN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)c(Cl)c3)N2C1=S 22018271 DJTCQNZYAWFGFQ-FUHWJXTLSA-N 416.333 4.548 0 50 HJAA COc1ccc(C=C2[C@H]3C4=C([C@H]5CC[C@H]4C5)[C@H]2[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]32)cc1 257356954 LGBCWXJPAVPIQS-GIDSYSAISA-N 423.512 4.871 0 50 HJAA C[C@@H](SCc1nnnn1CC(F)(F)F)c1ncc(-c2ccc(Cl)cc2)o1 432247451 SOGQAPCPABECTD-SECBINFHSA-N 403.817 4.538 0 50 HJAA CCC[C@]1(CO)CCN(Cc2cccc(Oc3cccc(C(F)(F)F)c3)c2)C[C@H]1O 1529098908 PFCQIDLKEXECGI-FGZHOGPDSA-N 423.475 4.843 0 50 HJAA CCc1nc(C)c(C(=O)N2CCC[C@@]3(CCc4cnc(-c5ccccc5)nc43)C2)s1 1704315438 DOIJGJOZZWGOTJ-XMMPIXPASA-N 418.566 4.591 0 50 HJAA Cc1cc(=O)c(O)c(-c2[nH]c(-c3cc4ccccc4nc3O)nc2-c2ccccc2)o1 1848443220 ZJOUURIJOUHYDH-UHFFFAOYSA-N 411.417 4.632 0 50 HJAA CC1=Nc2ccc(S(=O)(=O)N3CCC[C@@H](CCC(F)(F)F)C3)cc2C1(C)C 1875356463 LHZIBKRLMJTLSH-AWEZNQCLSA-N 402.482 4.813 0 50 HJAA O=C(Nc1ccc2ccnc(O)c2c1)c1cc(=NCc2ccccc2)[nH]c2ccccc12 2325875000 CXUDMKWFZNDEFA-UHFFFAOYSA-N 420.472 4.775 0 50 HJAA Cc1cc(C)n(Cc2ccc(NS(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)cc2)n1 655476 KSVYAFKXBRMPRI-UHFFFAOYSA-N 411.571 4.891 0 50 HJAA O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(Cl)cc1 655687 CUQQVOCRGSFOTE-AWEZNQCLSA-N 400.809 4.800 0 50 HJAA CCOC(=O)c1ccc(NC(=O)[C@H](CC)Sc2nc3ccccc3s2)cc1 1072018 MTWNRRWQHSRMLW-INIZCTEOSA-N 400.525 4.982 0 50 HJAA COc1ccc(CCCC(=O)Nc2ccc(I)cc2)cc1C 1177416 ZINSMTCKWJGTCZ-UHFFFAOYSA-N 409.267 4.570 0 50 HJAA Cc1cc(OC(F)F)ccc1NC(=O)CSc1nccc(-c2cccs2)n1 2792773 WXYBJLPSCGNGIY-UHFFFAOYSA-N 407.467 4.846 0 50 HJAA COc1cc(C(=O)Nc2ccc(N3CCC(C)CC3)c(Cl)c2)cc(OC)c1OC 4810987 DNLICWCLYMTDIQ-UHFFFAOYSA-N 418.921 4.854 0 50 HJAA CSc1ncccc1C(=O)N1CCC[C@H](CCC(=O)Nc2ccc(F)cc2C)C1 12030137 OSUVJIKXEPVRBA-MRXNPFEDSA-N 415.534 4.522 0 50 HJAA CCOc1ccc(-c2c(C)nn3c(-c4ccccc4)c(C(=O)O)cnc23)cc1OCC 12412235 OZHWLDOGFWARKP-UHFFFAOYSA-N 417.465 4.867 0 50 HJAA CC[C@H]1CCCCN1C(=O)c1cc(C)ccc1OC1CCN(Cc2ccncc2)CC1 12436359 XQFSULJPDRRKMB-QFIPXVFZSA-N 421.585 4.838 0 50 HJAA Cc1c[nH]c(CN(C)Cc2cn(-c3ccc(F)cc3F)nc2-c2ccccc2C)n1 20782421 BWQPYWLXPQXIJM-UHFFFAOYSA-N 407.468 4.789 0 50 HJAA CC(=O)OCC[C@]1(O)CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C 43758728 SVJXBKQKUHYDPQ-CQYMSPLPSA-N 418.574 4.565 0 50 HJAA Clc1ccc2oc(-c3ccccc3)cc(=Nc3nc(-c4ccccc4)cs3)c2c1 238950279 XKQFACJLQLOMNL-UHFFFAOYSA-N 414.917 7.109 0 50 HJAA C[C@@H](C(=O)NCCc1nc(-c2ccncc2)cs1)c1ccc(Cl)c(Cl)c1 479660600 RHOKRTPQVVQDCT-GFCCVEGCSA-N 406.338 4.974 0 50 HJAA Cc1cc(C)n(-c2ccc(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)cc2)n1 2325822820 QNYCPGPYDQQPIQ-UHFFFAOYSA-N 409.917 4.826 0 50 HJAA CCC(=O)Nc1ccc(C(=O)OCc2cccc(C(=O)Oc3ccccc3)c2)cc1 1124235 FUNKNJGFOFOYEP-UHFFFAOYSA-N 403.434 4.611 0 50 HJAA Cc1ccc(OCC(=O)Nc2cc3nn(-c4ccc(Cl)cc4)nc3cc2C)cc1 1187110 QHBGTBJJJDJUIR-UHFFFAOYSA-N 406.873 4.708 0 50 HJAA COC(=O)c1sc2cc(NC(=O)c3cc(OC)cc(OC)c3)ccc2c1Cl 2800635 SWSMNXTUBULQJY-UHFFFAOYSA-N 405.859 4.611 0 50 HJAA Cc1ccccc1NC(=O)CSc1nccc(-c2ccc(Br)cc2)n1 2805591 KOYUHFJMUBSEPZ-UHFFFAOYSA-N 414.328 4.945 0 50 HJAA COc1ccc(Br)cc1C(=O)Nc1ccccc1N1CCC(C)CC1 2850585 UIHQAPXNNZQMKU-UHFFFAOYSA-N 403.320 4.946 0 50 HJAA Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NC3CCCCCC3)ccc2C)c1 2873708 NFAWGKDAZWVVNK-UHFFFAOYSA-N 414.571 4.865 0 50 HJAA O=C(CSc1ccc(Cl)cc1)Nc1ccccc1I 2998255 AXEOQANFRGZFBT-UHFFFAOYSA-N 403.672 4.675 0 50 HJAA Cc1cccc(NC(=S)N[C@@H](NC(=O)CC(C)(C)C)C(Cl)(Cl)Cl)c1 5571210 DOANGPUWEMNQED-CYBMUJFWSA-N 410.798 4.530 0 50 HJAA Cc1ccc(-c2cn3c(C(=O)N4CCCC[C@@H]4CCn4cccn4)csc3n2)cc1 11936611 YRJSOXUTSDZDJL-LJQANCHMSA-N 419.554 4.653 0 50 HJAA O=C(NCc1ccccc1)[C@H]1CC12CCN(Cc1ccc(C(F)(F)F)cc1)CC2 11967257 BCXYEJFYBVWXTO-HXUWFJFHSA-N 402.460 4.624 0 50 HJAA Cc1ccc(C(=O)NC[C@H](C)Oc2cccc(CN(C)Cc3ccsc3)c2)cc1 12097801 CMIJVAXOXAPGBD-IBGZPJMESA-N 408.567 4.886 0 50 HJAA Cc1cc(Cl)c2oc(C(=O)N[C@H](CCn3cncn3)c3ccccc3)c(C)c2c1 12440278 UVXNFOOYSWBKNU-LJQANCHMSA-N 408.889 4.856 0 50 HJAA O=C(c1ccc(-c2ccccc2)cc1)[C@@H]1CCCN(C(=O)c2ccc3[nH]cnc3c2)C1 19743363 MBKZUYJTIRSJPC-JOCHJYFZSA-N 409.489 4.965 0 50 HJAA COc1ccc(CN2CCN(Cc3ccccc3F)CC2)cc1OCc1ccccc1 19851244 CMBYVBTYKQQZAC-UHFFFAOYSA-N 420.528 4.731 0 50 HJAA Cc1ccc(OCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C 20064894 YQHAUKGHAPPBPO-UHFFFAOYSA-N 414.549 4.616 0 50 HJAA Cc1cc2cccc(C(=O)N[C@@H]3CCCN(c4ccc(C(F)(F)F)cn4)C3)c2o1 20783769 CBVHSDXIHOMHPW-MRXNPFEDSA-N 403.404 4.554 0 50 HJAA Cc1ccc(-c2c(C)nn3c(N4CCN(Cc5ccccc5)CC4)cc(C)nc23)cc1 54284520 GAFJWZWQAZYQJL-UHFFFAOYSA-N 411.553 4.644 0 50 HJAA O=C(c1ccc2ncsc2c1)N1CCC[C@@H](c2[nH]ncc2Cc2ccccc2)C1 77542044 KOYGVUDVMCLRRF-GOSISDBHSA-N 402.523 4.630 0 50 HJAA COc1cccc(C2=NN3[C@H](C(C)C)Oc4ccc(Br)cc4[C@H]3C2)c1 248157609 DZEYFWGLHPABMK-QUCCMNQESA-N 401.304 4.983 0 50 HJAA Cc1noc2nc(-c3ccccc3)cc(C(=O)NC[C@H](C)c3nc4ccccc4o3)c12 746571279 UCGUSDRNOOPCAY-AWEZNQCLSA-N 412.449 4.873 0 50 HJAA CCOC(=O)c1ccc(NC(=O)c2c(NC(=O)CC)sc3c2CC[C@@H](C)C3)cc1 644060 OJVRSQWDZTTZEG-CYBMUJFWSA-N 414.527 4.650 0 50 HJAA CC(C)(C)NC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1 688865 MFTQVKQMLSQZGF-UHFFFAOYSA-N 400.935 4.595 0 50 HJAA O=C(Nc1c(C(=O)Nc2ccccc2)cnn1-c1ccccc1)c1ccccc1F 1081611 XGVSUMCHECPIIP-UHFFFAOYSA-N 400.413 4.516 0 50 HJAA COc1cc(COc2ccc3c4c(c(=O)oc3c2C)CCCCC4)cc(OC)c1OC 1155612 USXMBILCEVUPNO-UHFFFAOYSA-N 424.493 4.975 0 50 HJAA CCOC(=O)c1c(NC(=O)CCCC(=O)O)sc(C)c1-c1ccc(Cl)cc1 4180209 YJAGXVLBRCLSEI-UHFFFAOYSA-N 409.891 4.747 0 50 HJAA CC(=O)Nc1ccc(CN2CCC[C@H](C(=O)c3cccc(C(F)(F)F)c3)C2)cc1 12442685 VDOVRAAWZVZWPS-SFHVURJKSA-N 404.432 4.759 0 50 HJAA O=C(N[C@@H]1CCCc2c1cnn2-c1ccc(F)cc1F)c1c(F)cccc1Cl 14962905 RPMGUXQRVBDUFE-MRXNPFEDSA-N 405.807 4.750 0 50 HJAA O=C1N(CCc2ccccc2)C[C@@H]2C[C@@H](c3ccc(C(F)(F)F)cc3)N3CCC[C@@]123 14979389 UDLQKRGIBZHXTH-FUDKSRODSA-N 414.471 4.686 0 50 HJAA CC(C)CC(=O)[C@@H]1CCCN(C(=O)c2ccc3oc(Cc4ccccc4)nc3c2)C1 14980874 JJRYQRRRDXRENI-HXUWFJFHSA-N 404.510 4.886 0 50 HJAA CCOC(=O)[C@]1(Cc2ccccc2C)CCCN(C(=O)Nc2ccc(F)cc2F)C1 15075137 BDWHAKICYVVREM-QHCPKHFHSA-N 416.468 4.693 0 50 HJAA COC(=O)c1cc(-c2ccc(C)cc2)nc2c1c(=O)[nH]c(=S)n2-c1cccc(C)c1 20605325 YTBYSMDXXDKVTR-UHFFFAOYSA-N 417.490 4.514 0 50 HJAA CC[C@H](C(=O)Nc1ccc(C)c(F)c1)n1ccc(C(=O)Nc2ccc(C)c(F)c2)n1 20617668 FZFAGNRCFGLRBR-HXUWFJFHSA-N 412.440 4.620 0 50 HJAA CC1=C2C[C@H]3[C@@H](C[C@@]2(C)CCC1)OC(=O)[C@H]3CN1CCN(c2cccc(C)c2)[C@@H](C)C1 252694488 LIJUVLVUENDGRW-VTXTWCOWSA-N 422.613 4.964 0 50 HJAA biogenic COc1ccccc1O[C@@H](C)CNC(=O)Nc1ccc(Oc2cccnc2)c(C)c1 466305612 FQYNWDLVZCVQLG-KRWDZBQOSA-N 407.470 4.780 0 50 HJAA Cc1ccc(NC(=O)c2n[nH]c(C)c2C)cc1Oc1ncccc1Br 468598094 OCUHKUZHVJJSBO-UHFFFAOYSA-N 401.264 4.537 0 50 HJAA O=C(/C=C/c1ccc(-c2ccc(F)cc2)s1)N1CC[C@@H](OCc2ccncc2)C1 734461897 OCCTYKGCVYPZND-CPSHHHPTSA-N 408.498 4.780 0 50 HJAA Cc1c(Cl)cccc1NC(=O)CCNC(=O)c1ccc(Oc2ccncc2)cc1 1875258455 FDXWORUEJWYBKU-UHFFFAOYSA-N 409.873 4.594 0 50 HJAA Cc1cc(F)ccc1C1CCN(C(=O)N[C@H](Cc2ncc[nH]2)c2ccccc2)CC1 2325744020 XHTRVKDSLMGVIY-JOCHJYFZSA-N 406.505 4.730 0 50 HJAA CC[C@@H](C)NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 827550 IMHILRUDJGJUNG-LJQANCHMSA-N 422.550 4.610 0 50 HJAA Cc1coc(C)c1C(=O)C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21 1068530 RESATKFZKMRTLI-XMMPIXPASA-N 423.896 4.600 0 50 HJAA O=C(O)C[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 2385836 ZYNHEOMLCMDTDW-IBGZPJMESA-N 413.473 4.837 0 50 HJAA in-vitro CCCCOc1ccc(OCCN2C(=O)c3ccccc3[C@]2(O)c2ccccc2)cc1 2876955 SKBBQRXDRZZUJO-AREMUKBSSA-N 417.505 4.594 0 50 HJAA Cn1c(=O)c2c(c3ccccc31)OC(=O)C[C@@H]2c1ccc2c(c1)c1ccccc1n2C 4698292 PDWNLFPSBVFDAZ-GOSISDBHSA-N 408.457 4.624 0 50 HJAA CC(C)=C[C@H]1[C@@H](C(=O)Nc2ccccc2C(=O)NCCOc2ccccc2)C1(C)C 4717236 RVFACBFRVKGFPG-UNMCSNQZSA-N 406.526 4.672 0 50 HJAA Cc1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cc1NC(=O)c1ccc(Cl)cc1 4820701 QYBUMPKJXKRXIB-ZWKOTPCHSA-N 412.873 4.506 0 50 HJAA O=C(CN1CCCCC1)Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCC2 4845048 QFYUMQHALXRUKL-UHFFFAOYSA-N 417.962 4.567 0 50 HJAA Cc1nn(C(=O)c2cc(-c3ccncc3)nc3ccccc23)c(C)c1Br 6525976 OMMKQQBTMSWESG-UHFFFAOYSA-N 407.271 4.561 0 50 HJAA COc1ccc(CC[C@@H](C)N2CCOc3c(cc(-c4cccnc4)cc3OC)C2)cc1 12183571 ZNRHHWYQCVGWMI-LJQANCHMSA-N 418.537 4.982 0 50 HJAA CCOc1ccccc1C(=O)N[C@@H]1CCCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)C1 169776604 DEKKCJRNJQILNX-GOSISDBHSA-N 424.932 4.528 0 50 HJAA COc1ccc2cc(C3=NN(C(C)=O)[C@H](c4ccc(OC)c(OC)c4)C3)ccc2c1 253430906 YHHQTOGQHCLPPP-QFIPXVFZSA-N 404.466 4.563 0 50 HJAA COc1ccc(C=C2[C@H]3C4=C([C@H]5CC[C@H]4C5)[C@H]2[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]32)cc1 257356955 LGBCWXJPAVPIQS-WBMZMCRKSA-N 423.512 4.871 0 50 HJAA O=C(c1c[nH]c2ccccc12)[C@@H](c1ccccc1)N1CCO[C@@H](c2cccc(O)c2)C1 486135259 IDEXHQYATCRYMA-JWQCQUIFSA-N 412.489 4.871 0 50 HJAA CCn1cc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)c(C)n1 1857525351 KQSUPNWTORYXDA-BYRKKJOMSA-N 412.618 4.969 0 50 HJAA Cc1ccc2nc(COc3cccc(C(=O)Nc4ccc5ccnc(O)c5c4)c3)cn2c1 1875353207 XQOKATCEKVEMPM-UHFFFAOYSA-N 424.460 4.728 0 50 HJAA C[C@H](Sc1nnc(-c2ccco2)o1)C(=O)NC(c1ccccc1)c1ccccc1 784090 FJLLRWIIIVDNBW-HNNXBMFYSA-N 405.479 4.716 0 50 HJAA COc1ccccc1N[C@H](NC(=O)OCc1ccccc1)C(Cl)(Cl)Cl 825886 JAKQZXZDCNIIJP-OAHLLOKOSA-N 403.693 4.730 0 50 HJAA CCOc1ccccc1NC1=C(Cl)C(=O)N(c2cccc(C(F)(F)F)c2)C1=O 939629 PICRAVWAYKSJAO-UHFFFAOYSA-N 410.779 4.540 0 50 HJAA Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1 983998 IPSXFZCPJRNECN-UHFFFAOYSA-N 400.887 4.702 0 50 HJAA Cc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1cccc2cccnc12 1118449 HUNHXNDXXGBEAL-UHFFFAOYSA-N 417.490 4.596 0 50 HJAA COCCn1c(SCc2ccc(Br)cc2)nnc1-c1ccccc1 2838322 YUWDTOPGKZYIAB-UHFFFAOYSA-N 404.333 4.646 0 50 HJAA Cc1nn(C[C@@H](O)COc2ccc3cc(Br)ccc3c2)c(C)c1Cl 2855929 WPQAIATVBDTXRC-MRXNPFEDSA-N 409.711 4.509 0 50 HJAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2CCCn2cccn2)cc1C 11763962 YBWBHMHFULEDON-VWLOTQADSA-N 400.526 4.719 0 50 HJAA Cc1cc(C(=O)N2CCC[C@@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)nc(C)n1 11817936 BPMCTNXNSOAGAN-HXUWFJFHSA-N 415.493 4.621 0 50 HJAA O=C(c1cccc2ccccc12)[C@@H]1CCCN(C(=O)c2cccc(Cn3cccn3)c2)C1 12206635 GWVMRCUWAJFXKH-HSZRJFAPSA-N 423.516 4.820 0 50 HJAA CC(C)(C)c1ccc(OC(=O)C2CCC(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)CC2)cc1 17988409 XJUBYYDFNVJAMS-NGKMOHNRSA-N 411.542 4.624 0 50 HJAA COc1ccc(-c2nc3c(C)cccc3cc2CN(C)Cc2ncc[nH]2)cc1OC 72407013 PTHWBIYDDULLEL-UHFFFAOYSA-N 402.498 4.583 0 50 HJAA CCCCCOC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)c1 239046291 FMWOIJKYVCOUMP-WWPVKYPJSA-N 419.521 5.107 0 50 HJAA c1ccc([C@@H]2C[C@H](c3noc(-c4ccc(CN5CCCC5)o4)n3)[C@H]3CCCN23)cc1 299788870 TZWSIRLPFDVJAT-HBMCJLEFSA-N 404.514 4.618 0 50 HJAA O[C@H]1CN(Cc2ccccc2OC2CCCC2)C[C@H]1Cc1ccnc2ccccc12 1529141926 TXWFJTXFZRFCSS-BWKNWUBXSA-N 402.538 4.592 0 50 HJAA O=C(O)CC1(c2ccccc2)CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 1857787156 KHPNKMGWNSGICZ-UHFFFAOYSA-N 413.473 4.664 0 50 HJAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nnc(Cc2ccccc2)s1 1129374 ZUIHWWZHYIAFNY-NSHDSACASA-N 408.310 4.842 0 50 HJAA COc1ccc(OC)c(Nc2nnc(-c3cc4cc(Cl)ccc4oc3=O)s2)c1 1183897 WPXMQFYHOMPKIB-UHFFFAOYSA-N 415.858 4.726 0 50 HJAA O=C(Nc1ccccc1)/C(=C\c1cccc(Br)c1)NC(=O)c1ccccc1 1189885 WIMGLXKMURMJHE-HMMYKYKNSA-N 421.294 4.859 0 50 HJAA O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccc(Br)cc1 1208202 PKDBEYVGKYUTHL-UHFFFAOYSA-N 411.234 4.574 0 50 HJAA Cc1c(Cl)cccc1NC(=O)CSCC(=O)c1ccc(Br)cc1 3017430 IWKZKOMNLSQDOP-UHFFFAOYSA-N 412.736 4.966 0 50 HJAA O=C(c1ccc2c(Cl)c3c(nc2c1)CCCC3)N1CCN(c2ccc(F)cc2)CC1 8690986 XZDXSGUHDUFYKS-UHFFFAOYSA-N 423.919 4.869 0 50 HJAA CCCOc1ccc(C(C)=O)cc1Cc1c(O)nc(SCc2ccccc2)nc1O 9310993 WIDPWTKUPQVXCY-UHFFFAOYSA-N 424.522 4.762 0 50 HJAA Cc1ccc2cc(CN(c3ccccc3C)S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1 9431113 ZDKHJQUWESESPL-UHFFFAOYSA-N 418.518 4.540 0 50 HJAA Cc1ccc2nc(OCc3ccccc3C)c(CNCc3cnn(C)c3C)cc2c1 11786661 UCRPVQREKRCWBM-UHFFFAOYSA-N 400.526 4.762 0 50 HJAA COc1ccc(-n2ccnc2CN2CCC[C@H](C(=O)c3ccc(SC)cc3)C2)cc1 11935986 AJBANASYLGTBAX-IBGZPJMESA-N 421.566 4.698 0 50 HJAA Cc1cnc(SCc2ccccn2)nc1[C@H]1CCCN(C(=O)c2cccs2)C1 11973256 CTBPPLLIUVMYBR-INIZCTEOSA-N 410.568 4.554 0 50 HJAA Cc1cccc(-c2cccc(NC(=O)[C@@H]3CCCN(C(=O)c4cscn4)C3)c2)c1 12300908 CGMQVNOGRZIXHK-LJQANCHMSA-N 405.523 4.609 0 50 HJAA COc1ccc2cc(C(=O)[C@H]3CCCN(Cc4ccc(NC(C)=O)cc4)C3)ccc2c1 12579558 LOGCHIWVYLDAHT-QHCPKHFHSA-N 416.521 4.902 0 50 HJAA COc1ccc(-c2ccccc2NC(=O)[C@H]2CCCN(Cc3nccs3)C2)cc1 14974736 OVXHBXGOWUYIGV-SFHVURJKSA-N 407.539 4.669 0 50 HJAA O=C(Nc1ccccc1)OCC12CO[C@H](c3ccccc3)N1[C@@H](c1ccccc1)OC2 19855714 PYYKMQXZDSPOMH-DHIUTWEWSA-N 416.477 4.734 0 50 HJAA CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCN(Cc1ccccc1)C2 19860398 ONICNNOHSSSLOU-UHFFFAOYSA-N 420.534 4.735 0 50 HJAA O=C(c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C(=O)CCc2cccnc2)C1 23506541 YWYHCLMGKYNKRD-JOCHJYFZSA-N 414.505 4.928 0 50 HJAA Fc1cccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=N3)c1 25783675 LOMYIKGLNOYMGK-PKTZIBPZSA-N 414.415 4.769 0 50 HJAA COc1cc(CN2CCC[C@@H](c3n[nH]cc3-c3c(F)cccc3F)C2)ccc1F 42881715 NQLQYSBVONGGAR-OAHLLOKOSA-N 401.432 4.882 0 50 HJAA CCc1c(C)nc(-c2ccc(F)cc2)n(CC(=O)Nc2ccc(C)cc2Cl)c1=O 169756964 BUUYRCRXTMBRDC-UHFFFAOYSA-N 413.880 4.521 0 50 HJAA C[C@@H]1CN(c2ccc(NC(=O)N3C[C@@H]4CCCC[C@]43c3ccccc3)cc2)CCO1 230113228 HSZRIVXKASPRDP-QVNIBDNGSA-N 405.542 4.845 0 50 HJAA Cc1cc(N2C(=O)[C@@H]3CC[C@H](c4ccccc4)C[C@H]3C2=O)cc(C)c1Br 239030691 CHHCHFDZBHHLJO-QXAKKESOSA-N 412.327 5.139 0 50 HJAA COc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2cccc(OC)c2)cc1 248246907 MRGNQPRYOOUDBA-DHLKQENFSA-N 416.477 4.955 0 50 HJAA O=C(Cn1ccc2c(Cl)cccc21)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@@H]21 409414803 OROIUTBKLTUJOL-DZNWXHPMSA-N 423.988 4.716 0 50 HJAA biogenic O=C(C[C@@H](Cc1ccccc1)c1ccco1)NCc1ccc(C(=O)N2CCCC2)cc1 952969722 OTELTABBZFZHIX-HSZRJFAPSA-N 416.521 4.548 0 50 HJAA Cc1nc2ccccc2n1S(=O)(=O)c1cc(Cl)c(Cl)cc1Br 1775971173 IJFQCQQNNXPGDC-UHFFFAOYSA-N 420.115 4.651 0 50 HJAA CSCc1c(C(=O)N[C@](C)(C(N)=O)c2cccc(Cl)c2)sc2ccccc12 1875263302 RXVBDIVEJUIRAY-FQEVSTJZSA-N 418.971 4.548 0 50 HJAA COc1ccc(CN(C)C(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)nc1 2325746769 RURFONUHECBDLM-UHFFFAOYSA-N 406.269 4.633 0 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O=C(Cc1ccccc1F)Nc1ccc2c(c1)CN(C(=O)CC1=CCCCC1)CC2 14957463 RIIALEDBQYOYKX-UHFFFAOYSA-N 406.501 4.782 0 50 HJAA COCc1ccc(CN2CCC[C@@H](CNC(=O)c3ccc(-c4ccccc4)cc3)C2)o1 14967259 YOLGJWCZECOAGD-FQEVSTJZSA-N 418.537 4.735 0 50 HJAA COc1ccc(/C=C/CN(CCc2ccc(OC)cc2)CC2CCN(C)CC2)cc1 15074386 ADTCOQRPWWZBPF-SNAWJCMRSA-N 408.586 4.604 0 50 HJAA CC(=O)N1CC2=C(C1=O)[C@@H](c1ccccc1)c1cn(CCC(C)C)c3cccc(c13)N2 263585301 HDCIOAFJSKFUBD-QHCPKHFHSA-N 413.521 4.888 0 50 HJAA biogenic Brc1ccc(-c2noc(-c3ncn4c3CO[C@H](c3ccccc3)C4)n2)cc1 263618534 UFVTWQXKPZBICT-KRWDZBQOSA-N 423.270 4.634 0 50 HJAA Cc1nc(C2CCN(C(=O)OC(C)(C)C)CC2)nc2cc(Br)ccc12 1857783336 DRTMHQMMYMKKEQ-UHFFFAOYSA-N 406.324 4.815 0 50 HJAA C[C@H]1CNCC[C@H]1N(C)C(=O)c1ccc(Oc2ccc(Oc3ccccc3)cc2)nc1 1875343221 GFTVEECSENOWEC-FDDCHVKYSA-N 417.509 4.736 0 50 HJAA O=C(NCc1c[nH]nc1-c1cccc(F)c1)c1ccc2nc(-c3ccccc3)[nH]c2c1 2325875244 KVYIGRMDMCKVBI-UHFFFAOYSA-N 411.440 4.689 0 50 HJAA COc1cc(NC(=O)c2cc3nc(-c4ccccc4)cc(C)n3n2)c(OC)cc1Cl 829529 GKJNTCDQOWNEDG-UHFFFAOYSA-N 422.872 4.628 0 50 HJAA Cc1c(Cl)cccc1NC(=O)COc1ccc(C(=O)NCCc2ccccc2)cc1 955480 GCVCOMLFTQSMNL-UHFFFAOYSA-N 422.912 4.638 0 50 HJAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=O)COc1cccc(C)c1 1000983 VLTXBRZHIAYPIB-UHFFFAOYSA-N 409.507 4.842 0 50 HJAA CCc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2)cc1 1144846 KUYBXEKMJCNXCZ-UHFFFAOYSA-N 402.479 4.579 0 50 HJAA O=C(NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)cc1)c1cccs1 1172673 LQRLBCAJWDPTSI-UHFFFAOYSA-N 406.488 4.648 0 50 HJAA Cc1nc2cccc(C(=O)NCCc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)c2o1 1446018 QFOCXUHMQGMIGU-UHFFFAOYSA-N 417.387 4.797 0 50 HJAA biogenic,in-vitro CCCCSc1nnc2c(n1)O[C@@H](c1ccc3c(c1)OCO3)Nc1ccccc1-2 2914681 QPUXQTZXQLDKBO-IBGZPJMESA-N 408.483 4.663 0 50 HJAA COc1ccc(Cl)cc1C(=O)[C@H]1CCCN(Cc2cccn2-c2nccs2)C1 11949080 OIYVWPRAGBZONU-HNNXBMFYSA-N 415.946 4.691 0 50 HJAA Cc1cc(-c2ccnc(-n3ncc(C(=O)N4CCCCCC4)c3C3CC3)n2)c(C)s1 12217267 AUWLRGWXXLZLPD-UHFFFAOYSA-N 421.570 4.901 0 50 HJAA Cc1ccc(N2CCN(C[C@@H](O)COc3ccc4ccccc4c3Cl)CC2)cc1C 19908853 QBYSIKWLGQMEFD-JOCHJYFZSA-N 424.972 4.672 0 50 HJAA O=c1c(CN2C[C@H]3CC[C@H]2C3)cc2ccc(F)cc2n1CCSc1ccccc1 104325596 UTYPDYSQGKHMFN-UWJYYQICSA-N 408.542 4.917 0 50 HJAA CC[C@H]1CCCN(C(C)(C)CNC(=O)Nc2cccc(C[S@@](=O)C(C)(C)C)c2)C1 170629382 DQPBNQAYCKPZGS-RBSBEOHCSA-N 421.651 4.756 0 50 HJAA O=C(CCc1ccccc1)N1N=C(c2ccccc2)C[C@@H]1c1cnc2ccccc2n1 225504498 LILBCCQAXMBSGH-RUZDIDTESA-N 406.489 4.940 0 50 HJAA COc1ccc(OC2=C(c3ccc(OC)cc3)[S@@](=O)c3cc(OC)ccc32)cc1 248187518 IVCCCBWXZQOBLY-LJAQVGFWSA-N 408.475 4.738 0 50 HJAA CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3CC=C4CC5(CC[C@@]4(C)[C@@H]3CC[C@@]21C)OCCO5 257355617 BSQMPBUBHHDZDS-KTMWKADFSA-N 416.558 4.583 0 50 HJAA O=C(Nc1cc(C2CCOCC2)[nH]n1)c1[nH]ccc1-c1c(Cl)cccc1Cl 442714713 AGGAQVADZNFDMT-UHFFFAOYSA-N 405.285 4.858 0 50 HJAA O=C(NCCc1nc(-c2ccc(Cl)cc2)no1)c1cc(F)cc(C(F)(F)F)c1 445782296 DXVPBOFNFPVAFP-UHFFFAOYSA-N 413.758 4.520 0 50 HJAA CC(C)CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1CC[C@@H](c2ccccc2)[C@H](C)C1 460643697 TWYFNHKIBLLJJG-NIJXNBFTSA-N 418.581 4.638 0 50 HJAA O=S(=O)(Nc1cc(Cc2ccccc2)ccc1O)c1sccc1Br 481967552 KHKBYTKUMJKBRO-UHFFFAOYSA-N 424.341 4.608 0 50 HJAA CCCc1cc(=O)oc2c1cc(O)c1oc(-c3ccc(OC)cc3)c(CC(=O)O)c12 1848443092 VBWDOMGWYKLRQO-UHFFFAOYSA-N 408.406 4.500 0 50 HJAA Cc1ccc(OCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1C(=O)O 1857780526 OACHGXVZEZPWTB-UHFFFAOYSA-N 417.461 4.611 0 50 HJAA C[C@@H]1Cc2cc(-c3ccc(CNC(=O)Cc4ccc(-n5cccn5)cc4)cc3)ccc2O1 1875335411 HYBQAFDOLDDBCL-LJQANCHMSA-N 423.516 4.722 0 50 HJAA CC(C)(C)c1ccc(S(=O)(=O)N2CCN=C2Cc2cccc3ccccc23)cc1 1875345761 IKTBOHLCQZBYHG-UHFFFAOYSA-N 406.551 4.783 0 50 HJAA COc1ccc(-n2ncc(C(=O)N3C[C@H](C)c4ccc(OC)cc43)c2C(C)C)cc1 2325829847 UNNFSNBMJWCJNF-INIZCTEOSA-N 405.498 4.777 0 50 HJAA CCOc1cc(C(=O)Nc2nc3ccc(F)cc3s2)cc(OCC)c1OCC 1255960 GOAZHLMCKBAEJR-UHFFFAOYSA-N 404.463 4.884 0 50 HJAA Clc1ccc(C2=NN3C(=NC2)SN=C3c2ccc(Br)cc2)cc1 4528531 OJSZGMCHIIUXAW-UHFFFAOYSA-N 405.708 4.587 0 50 HJAA CC(=O)c1cccc(CN2CCC[C@@H](C(=O)Nc3ccc(-c4ccco4)cc3)C2)c1 12298157 SXXQKDCXEMIHHA-JOCHJYFZSA-N 402.494 5.000 0 50 HJAA Cc1ccc(NC(=O)N2CCN(Cc3ccc(OC(C)C)cc3)CC2)c(Cl)c1 13322889 TYLCIDHRBBWHAP-UHFFFAOYSA-N 401.938 4.785 0 50 HJAA Fc1ccc(-n2cc(CN3CCN4CCC[C@@H]4C3)c(-c3ccccc3Cl)n2)cc1 72480797 NGKKWCKQUSTGDD-HXUWFJFHSA-N 410.924 4.612 0 50 HJAA O=S(=O)(c1cccc(Cl)c1)N1N=C(c2ccco2)C[C@@H]1c1ccc(Cl)cc1 241588193 PAPMZUDWFVNECW-GOSISDBHSA-N 421.305 5.126 0 50 HJAA O=C(Nc1nc(-c2ccc(F)cc2)ns1)c1cc(-c2ccccc2Cl)on1 732943504 OSRKXCVRDDXKRR-UHFFFAOYSA-N 400.822 4.905 0 50 HJAA COc1ccc(CN(C)C(=O)[C@H](c2ccc(F)cc2)N2CCCCC2)c2cccnc12 824645535 NKZORCZRNDJURC-DEOSSOPVSA-N 421.516 4.568 0 50 HJAA O=C(c1cc(O)c2ccoc2c1)N1CCC(c2cccc(Br)c2)CC1 1875336126 SNRXCJXRTZLOHH-UHFFFAOYSA-N 400.272 4.921 0 50 HJAA C[C@@H](NC(=O)[C@@H](NC(=O)c1cccs1)c1ccccc1)c1ccc2ncsc2c1 2325743954 BPMYNJQLEQLJKW-VLIAUNLRSA-N 421.547 4.706 0 50 HJAA COc1ccc(/C=C2/N=C(c3cccc4ccccc34)OC2=O)cc1OC(=O)C(C)C 672814 HOSNSAWVAUJIKN-DEDYPNTBSA-N 415.445 4.754 0 50 HJAA Cc1c(NC(=S)NC(=O)COc2ccccc2)cccc1-c1nc2ccccc2o1 977637 CDAWCOADUSBAKO-UHFFFAOYSA-N 417.490 4.695 0 50 HJAA COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)C(Cl)(Cl)Cl 1065211 WGROHAISKKOXCH-UHFFFAOYSA-N 412.656 4.777 0 50 HJAA Cc1c(Br)cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c(C)c1C 1137407 DXYVDJSLOVJZSV-UHFFFAOYSA-N 421.766 4.990 0 50 HJAA COC(=O)c1ccc([C@H]2[C@@H](Oc3ccccc3)C(=O)N2c2cccc(Cl)c2)cc1 1170468 ACCYYIILDZWEFN-LEWJYISDSA-N 407.853 4.662 0 50 HJAA Cc1cccc(N[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)c1 1170761 AGPCCCMPXTUUBQ-OAQYLSRUSA-N 400.931 4.780 0 50 HJAA CCCSc1nnc2c(n1)O[C@H](c1ccc(OC)c(OCC)c1)Nc1ccccc1-2 2085471 JBRLZDWIGQPFPX-HXUWFJFHSA-N 424.526 4.951 0 50 HJAA CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@H](CNC(=O)Cc2cccs2)C3)c1 12035259 OTVIFSMGBYTUIU-SFHVURJKSA-N 423.509 4.728 0 50 HJAA Cc1cc(-c2nn(-c3ccccc3F)cc2CN(C)Cc2cnn(C)c2)c(C)s1 12437417 ZTGZIVSVVSKRHM-UHFFFAOYSA-N 409.534 4.722 0 50 HJAA COc1ccc(C2=N[C@H](c3ccc(OC)c(OC)c3)N3[C@@H](c4ccccc4)[C@H]23)cc1 25504078 YTMXFEJNAOYJAH-JEHNZNFFSA-N 400.478 4.639 0 50 HJAA CC[C@]12CC[C@@H]3c4ccc(OC)cc4CC[C@@H]3[C@@H]1CC[C@@H]2OC(=O)CCC(=O)O 71770953 HOMJBWXVSCJMPK-AJLGQFKYSA-N 400.515 4.718 0 50 HJAA Cc1cccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cccc(Cl)c3)C2=O)c1 136560884 GVADMOBWKCUKNK-FDFHNCONSA-N 418.880 4.700 0 50 HJAA Cc1nc(-c2cccc(C(=O)Nc3ccc(OCC(F)(F)F)c(Cl)c3)c2)no1 240534543 GOKCMIDYLAJVJA-UHFFFAOYSA-N 411.767 4.892 0 50 HJAA O=C(Cn1ccnc1[C@@H](O)c1ccc(F)cc1)c1ccc(Oc2ccccc2)cc1 786757472 KZGNEOPKMBJFSW-QHCPKHFHSA-N 402.425 4.779 0 50 HJAA O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N1CCCCC1 1025114 RQTRQAQRWSZLTO-UHFFFAOYSA-N 412.946 4.692 0 50 HJAA COc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(Br)cc1C 1063537 VUBIQFARQHOFGE-UHFFFAOYSA-N 412.349 4.864 0 50 HJAA CCCCSc1nnc2c(n1)O[C@H](c1ccsc1)N(C(C)=O)c1ccccc1-2 2094562 ZJXHYQHTAACYPO-LJQANCHMSA-N 412.540 4.936 0 50 HJAA COc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)CSc1nc(-c2ccccc2)n[nH]1 4551734 RCOMWENTVGAXHO-HNNXBMFYSA-N 422.554 4.891 0 50 HJAA O=C(Nc1ccccc1C(=O)OCc1ccccc1Br)c1ccco1 4832220 XZTIAVYMOFCCHW-UHFFFAOYSA-N 400.228 4.651 0 50 HJAA Cc1c(NC(=S)NC(=O)c2cccc(Cl)c2)cccc1-c1nc2ncccc2o1 6428549 XEIJJPGSNLVTOF-UHFFFAOYSA-N 422.897 4.978 0 50 HJAA Cc1ccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)c(C)c1 6767401 XYBIHMAQASLPFG-UHFFFAOYSA-N 415.537 4.661 0 50 HJAA CCN(Cc1ccc(NC(C)=O)cc1)CC1CCN(CCc2ccccc2C)CC1 11818322 PJKUYEGOCNYVOR-UHFFFAOYSA-N 407.602 4.730 0 50 HJAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)NCc2cccc(C)c2)c1 11932846 GTVXTRZBPFHRMS-UHFFFAOYSA-N 422.569 4.719 0 50 HJAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1F)C1CCN(C2CCC2)CC1 11997802 UQLLWTOKWURTBJ-OAQYLSRUSA-N 400.563 4.835 0 50 HJAA Cc1cc(C)n(C[C@H](C)N2CCC(CCC(=O)Nc3ccccc3Cl)CC2)n1 12094419 JHFKDTXSBNFDSI-SFHVURJKSA-N 402.970 4.673 0 50 HJAA COc1ccc(NC(=O)Nc2c(C)nn(Cc3ccccc3Cl)c2C)cc1OC 13331498 GNVSERCMQBESBD-UHFFFAOYSA-N 414.893 4.863 0 50 HJAA COc1cccc(-c2nc(CN3CCC[C@H](OCc4ccccc4)C3)c(C)o2)c1OC 19220923 UGFOCNWAHMLJFF-FQEVSTJZSA-N 422.525 4.848 0 50 HJAA O=C(Nc1ccc(-c2ccn[nH]2)cc1)[C@H]1CCCN(Cc2cc3ccccc3o2)C1 76894725 GMVYXGUAJOYXGD-IBGZPJMESA-N 400.482 4.674 0 50 HJAA Oc1ccc(Cl)c(CN2CCc3nc[nH]c3[C@H]2c2ccc(Br)cc2)c1 1460811616 KEGDTYBWQBGEQH-LJQANCHMSA-N 418.722 4.679 0 50 HJAA O=C1c2ccccc2CN1C[C@H]1CC[C@H](C(=O)Nc2nc3c(s2)CCCCC3)CC1 1775942484 RRXKMQKVIPAKHK-QAQDUYKDSA-N 423.582 4.813 0 50 HJAA O=C(NCCc1ccccc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1cccs1)N2 865703 MBRLKEVWWFVWLM-PBHICJAKSA-N 420.460 4.577 0 50 HJAA CCC[C@@H]1CCc2c(sc(NC(=O)c3c(-c4ccccc4)noc3C)c2C(N)=O)C1 997662 XWDWPIVEDZTAQU-CQSZACIVSA-N 423.538 4.968 0 50 HJAA O=c1c2ccccc2nc(SCc2cccc3nsnc23)n1-c1ccccc1 1108262 DVPMVSDOCIPKFZ-UHFFFAOYSA-N 402.504 4.683 0 50 HJAA Cc1c(C(=O)NC(=S)Nc2ccc(Cc3ccncc3)cc2)oc2ccccc12 1175318 IVIDPDPGQRKGCI-UHFFFAOYSA-N 401.491 4.854 0 50 HJAA Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)cc1 5751988 QSUONKAQXNGGHV-UHFFFAOYSA-N 402.560 4.550 0 50 HJAA COc1cc(CNCc2cccnc2)cc(Br)c1OCc1ccccc1 6701512 PKVFDBNIXSMEOD-UHFFFAOYSA-N 413.315 4.722 0 50 HJAA OCC1(CCCc2ccccc2)CCN(Cc2c[nH]nc2-c2cccc(F)c2)CC1 11664818 MRTNRJGXICTMNR-UHFFFAOYSA-N 407.533 4.813 0 50 HJAA Cc1cc(C(=O)N2CCC[C@@H](C(=O)c3ccc(-c4ccccc4)c(F)c3)C2)nc(C)n1 11702221 WNGZXVXLTBXIAU-HXUWFJFHSA-N 417.484 4.635 0 50 HJAA Cc1cc2nc(N3CCCN(Cc4ccc5ncccc5c4)CC3)nc(C)c2cc1C 11983113 ZZUINILWOLXIBE-UHFFFAOYSA-N 411.553 4.816 0 50 HJAA O=c1nc(O)c2sc3nc4c(c(C(F)(F)F)c3c2[nH]1)C[C@@H](c1ccccc1)CC4 12376184 YZMWFMWMPRERPN-JTQLQIEISA-N 417.412 4.530 0 50 HJAA COc1ccc(CN[C@H](C)c2cnn(-c3ccc(F)cc3F)c2C)c(Cl)c1OC 12705465 RJBTXFXBFHBHSH-GFCCVEGCSA-N 421.875 4.980 0 50 HJAA Cc1nn(-c2ccccc2)c(C)c1NC(=O)N[C@@H]1CCCN(C2CCCCCC2)C1 12745817 IIMAOFQFWGCFHR-HXUWFJFHSA-N 409.578 4.798 0 50 HJAA COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2cccs2)N2NC=NC2=N3)cc1 13122776 DSVOYVNWGMJQFR-YADHBBJMSA-N 414.490 4.561 0 50 HJAA O=C(NCCSc1ccccc1)c1ccc(CN2CCc3ccccc3C2)cc1 19811851 NMYAUBFFWNMDMZ-UHFFFAOYSA-N 402.563 4.767 0 50 HJAA Cc1cc(NC[C@@H]2CCCO2)n2nc(C(F)(F)F)c(-c3ccccc3Cl)c2n1 21790532 ZWJHQPXBYJYBIJ-LBPRGKRZSA-N 410.827 4.968 0 50 HJAA FC(F)(F)c1ccccc1NC(=S)N1CCN(C/C=C/c2ccccc2)CC1 55053877 IJHFEHRGCOTOTJ-RMKNXTFCSA-N 405.489 4.733 0 50 HJAA COc1ccc2c(c1)c(C(=O)Nc1ccc(OC[C@H]3CCCCO3)cc1)c(C)n2C 952869851 NKNOUHXJRPGDMK-HXUWFJFHSA-N 408.498 4.696 0 50 HJAA CCOC(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc(COc2ccccc2)s1 2325853480 QNFCHXUQFWKNEB-HXUWFJFHSA-N 415.555 4.959 0 50 HJAA COc1cc(C(=O)Nc2c(C)cc(C)cc2C)c(Br)c(OC)c1OC 945199 FBZYLHHSFWCQOF-UHFFFAOYSA-N 408.292 4.652 0 50 HJAA COc1ccc(-c2cc3ccc(OCC(=O)c4ccc(F)cc4)cc3oc2=O)cc1 1050318 YNTJTDANENNWHM-UHFFFAOYSA-N 404.393 4.869 0 50 HJAA O=C(Nc1cccc2ccccc12)c1ccccc1NS(=O)(=O)c1ccccc1 1057352 RQCBQLLDWQDIJK-UHFFFAOYSA-N 402.475 4.893 0 50 HJAA CCOc1ccc(-n2c(-c3ccccc3)nc3c(cnn3-c3ccccc3)c2=O)cc1 1185393 RLLFOGZEYMBDAC-UHFFFAOYSA-N 408.461 4.637 0 50 HJAA COc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CCC2 1212331 RNTHMRCGIKNWFS-UHFFFAOYSA-N 410.470 4.889 0 50 HJAA CC/C(=C/c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)SC 1919902 BPPUDEPKNJZROQ-SQFISAMPSA-O 408.590 4.734 0 50 HJAA C[C@](Cc1ccccc1)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2392283 KLBKBAAOPOXFSK-RUZDIDTESA-N 401.462 4.611 0 50 HJAA in-vitro CN(C)c1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2)N2NC=NC2=N3)cc1 4853925 IDNPDJUMNFBNLJ-DQEYMECFSA-N 421.504 4.557 0 50 HJAA Cc1nn2c(ncc3c(=O)n(Cc4ccc(Cl)cc4)ccc32)c1-c1ccccc1 40387992 MOFFAEWIXFLGBD-UHFFFAOYSA-N 400.869 4.721 0 50 HJAA CC(C)CCNC(=O)[C@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2 169772739 ZXWMOZLVNOONPA-HSZRJFAPSA-N 404.554 4.901 0 50 HJAA Cc1cc(S(=O)(=O)Oc2ccc(Cl)c3cccnc23)ccc1Br 170075521 HYSRDRWLNZRVMI-UHFFFAOYSA-N 412.692 4.727 0 50 HJAA C[C@H]1C[C@@H](C)CN(c2nnc(SC[C@H]3CC3(Cl)Cl)n2Cc2ccco2)C1 252452858 IUPYGHVAQFQZGQ-HZSPNIEDSA-N 415.390 4.688 0 50 HJAA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccccc5)coc4c32)cc1O 253395650 AMZRPWXKUDAIPQ-KRWDZBQOSA-N 414.413 4.615 0 50 HJAA biogenic CCN(Cc1ccc(Cl)cc1)C(=O)[C@H](C)SCc1nc(O)c2ccccc2n1 1352844282 KPXDAWDRVKDDPZ-AWEZNQCLSA-N 415.946 4.659 0 50 HJAA CO[C@H]1C[C@@H](c2nc(Cc3c(Cl)cccc3Cl)nn2C(C)(C)C)CC[C@@H]1N 1857710316 QHUIFSMNWMUOCZ-ZLIFDBKOSA-N 411.377 4.541 0 50 HJAA O=C(NCc1cccs1)c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 1062172 HAQFNNSPIUYCPR-JKSUJKDBSA-N 406.433 4.535 0 50 HJAA Cc1nn(-c2ccccc2)c2sc(C(=O)NC(=S)Nc3ccc(F)cc3)cc12 1152688 XIBNJCXLASQLPS-UHFFFAOYSA-N 410.499 4.661 0 50 HJAA COc1ccc(NC2=C[C@H](c3ccccc3F)N(c3ccc(OC)cc3)C2=O)cc1 1198310 LKPNWPMGOKATGR-HSZRJFAPSA-N 404.441 4.927 0 50 HJAA O=C(N[C@@H](Nc1ccccc1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 1232874 FZHUOSQUEQUQKC-CQSZACIVSA-N 422.537 4.987 0 50 HJAA O=S(=O)(Nc1nc2ccccc2nc1N1CCCc2ccccc21)c1ccccc1 2997761 YFRBDLLJJJWVPO-UHFFFAOYSA-N 416.506 4.515 0 50 HJAA CCOC(=O)C[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(OCC)cc1 4653342 NXNDEDCFVGBNIE-GOSISDBHSA-N 410.297 4.816 0 50 HJAA Cc1ccccc1NC(=S)N[C@@H](NC(=O)CC(C)(C)C)C(Cl)(Cl)Cl 5740624 TYBNZUFLVCYNTJ-CYBMUJFWSA-N 410.798 4.530 0 50 HJAA CC[C@@H](C(=O)Nc1ccc(C)c(F)c1)n1ccc(C(=O)Nc2ccc(C)c(F)c2)n1 20617666 FZFAGNRCFGLRBR-FQEVSTJZSA-N 412.440 4.620 0 50 HJAA Cc1cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c(C)cc1Br 225538625 RCHYTQKDSVWQOP-UHFFFAOYSA-N 422.388 4.709 0 50 HJAA Cn1c(Cc2cccs2)nc2cc(C(=O)N3CC(C)(C)[C@@H]3c3ccncc3)ccc21 476768234 RJEZUQPLTINJFO-QFIPXVFZSA-N 416.550 4.844 0 50 HJAA CC(C)c1nc(C(=O)NC[C@@H]2CCCN(CCSc3ccccc3)C2)cs1 952983906 LXSPZNPCDBXHMV-KRWDZBQOSA-N 403.617 4.501 0 50 HJAA O=C(O)[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1CC(F)(F)F 1772716916 GWUGKULITGGZTR-FZKQIMNGSA-N 419.399 4.521 0 50 HJAA Cc1cncc(CCCOC(=O)/C=C/c2ccc(OCc3csc(C)n3)cc2)c1 2325740033 FVTWBNCBEYKRIO-JXMROGBWSA-N 408.523 4.923 0 50 HJAA CCc1ccccc1CCNC(=O)CN(C)[C@@H](c1ccccc1)c1ccc(F)cc1 2332239262 BJKQHWXNUVGUDY-SANMLTNESA-N 404.529 4.768 0 50 HJAA Cc1oc2ccc(NS(=O)(=O)c3ccccc3)cc2c1C(=O)OCc1ccccc1 1145868 SISQWYXTUNESSV-UHFFFAOYSA-N 421.474 4.899 0 50 HJAA COc1cc2c(cc1OC)CN(Cc1ccc(OCc3ccccc3)c(OC)c1)CC2 1226101 LPSVLNYJYKVSKK-UHFFFAOYSA-N 419.521 4.850 0 50 HJAA biogenic Cc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1ccc(Br)cc1C(=O)O 4826485 SOOAIZBDJIVQCV-JTQLQIEISA-N 412.667 4.515 0 50 HJAA Cc1ccccc1[C@H]1CCCN(C(=O)CC[C@@]2(Cc3ccc(F)cc3)CCC(=O)N2)C1 12099537 SXTFGBHGMJTWHX-HFZDXXHNSA-N 422.544 4.512 0 50 HJAA CCc1nc(C)c(CN2CCC[C@@H](CCC(=O)Nc3ccc(OC)c(Cl)c3)C2)[nH]1 12301594 DBBOLMICLOLCQZ-INIZCTEOSA-N 418.969 4.573 0 50 HJAA O=C(CCC1CCN(C(=O)C2=CCCCC2)CC1)NCc1cccc(C(F)(F)F)c1 12579199 ZHTMYHBESKTBGC-UHFFFAOYSA-N 422.491 4.841 0 50 HJAA Cc1ccc(C)c(-c2n[nH]cc2CN2CCC[C@](CO)(CCOc3ccccc3)C2)c1 15073643 VZFGJUSYWCKNMF-SANMLTNESA-N 419.569 4.737 0 50 HJAA O=C(Nc1cccc2c1CCN(C/C(Cl)=C/c1ccccc1)C2)c1ccncc1 19791269 YBSZKUAPMLZJIS-QNGOZBTKSA-N 403.913 4.972 0 50 HJAA Cc1c(C(=O)Nc2ccc(Oc3ccccc3Cl)cc2)oc2ccc(Cl)cc12 238937223 UKYPXVHHNNMQOD-UHFFFAOYSA-N 412.272 7.093 0 50 HJAA Cc1ccc(C2=NN3[C@H](C(=O)c4ccc(Cl)cc4)Oc4ccccc4[C@@H]3C2)cc1 239425727 VCSXMDDEIJBENF-URXFXBBRSA-N 402.881 5.401 0 50 HJAA O=C(C[C@@H](c1ccc(F)cc1)c1ccc(Cl)cc1)N[C@@H](C(=O)O)c1ccccc1 334162463 URCAJYGASOUSQE-IFMALSPDSA-N 411.860 4.943 0 50 HJAA COc1ccc([C@H](NC(=O)CNc2cccc(COC(C)(C)C)c2C)C2CC2)cc1 475177412 OVDWHBQRDOBDKR-XMMPIXPASA-N 410.558 4.998 0 50 HJAA Cc1ccc2cccc(C(=O)NCc3ccc(C(=O)Nc4ccc(F)cc4)cc3)c2n1 1457829985 DMTZUUNBUNKFAR-UHFFFAOYSA-N 413.452 4.865 0 50 HJAA C[C@H](O)[C@H]1CCCN1C(=O)NCc1ccc(Oc2cccc(Cl)c2Cl)cc1 1477977506 DPNFIGXPKBQLQY-SUMWQHHRSA-N 409.313 4.841 0 50 HJAA CN(C[C@@H]1Cc2ccccc2CN1C)C(=O)c1ccc(CSc2ccccn2)cc1 1506416886 YOSCHBIKVPQTLN-QHCPKHFHSA-N 417.578 4.503 0 50 HJAA O=C(Nc1nnc(-c2cc(F)cc(Br)c2)s1)[C@H]1C[C@@H]1c1ccccc1 1857799384 ZIMLLQWHLIKQNH-CABCVRRESA-N 418.291 4.849 0 50 HJAA Cc1cncc(COC(=O)C(C)(C)[C@@H](O)c2cccc(OCc3ccccc3)c2)c1 2325749251 IGHKVVCCGBGTOS-QHCPKHFHSA-N 405.494 4.772 0 50 HJAA CO[C@@H](C)c1nnc(Nc2ccc(-c3c(C)oc4cc(O)ccc4c3=O)cc2)s1 2356147142 JUJRSSUGKNIFMX-LBPRGKRZSA-N 409.467 4.777 0 50 HJAA CC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)c3ccc(-n4cccn4)cc3)C2)[C@@H]2CCCCN12 2356159946 WZAQRCPRSXUEGX-NJRQHTIISA-N 420.601 4.624 0 50 HJAA CCc1ccc(OCC(=O)Nc2ccc(I)cc2Cl)cc1 1218735 FWHYBXSNVKQWHO-UHFFFAOYSA-N 415.658 4.525 0 50 HJAA O=C(CSc1nnc(SCc2ccccc2)s1)Nc1ccc(F)c(F)c1 1815676 NGXZIACKSLPAJG-UHFFFAOYSA-N 409.508 4.839 0 50 HJAA S=C(NCCN(Cc1ccccc1)C(=S)Nc1ccccc1)Nc1ccccc1 2875746 AZBVIRYCWIBNLL-UHFFFAOYSA-N 420.607 4.872 0 50 HJAA CC(C)C(=O)N[C@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl 2905330 LEWOFOVFBJXKIM-OAHLLOKOSA-N 418.777 4.595 0 50 HJAA CCOc1ccccc1NC(=O)CCSCCC(=O)Nc1ccccc1OCC 4652544 CLYJJKVFYMPYNW-UHFFFAOYSA-N 416.543 4.575 0 50 HJAA Cc1cc(O)c(C2=Nc3ccccc3S[C@@H](c3ccc4c(c3)OCO4)C2)c(=O)o1 5441819 OZGALNWXNJTTKM-HXUWFJFHSA-N 407.447 4.740 0 50 HJAA biogenic Cc1nc2ccc(C(=O)N3CCC[C@@H](C(=O)c4ccc(Cl)cc4)C3)cc2nc1C 12000495 CIOQYVDYJNYWED-GOSISDBHSA-N 407.901 4.635 0 50 HJAA O=C(NCc1cccc(Cl)c1)c1cnn2c1N[C@H](c1ccco1)C[C@H]2C(F)(F)F 13124495 GWGQYIUQJQAYJJ-HOCLYGCPSA-N 424.810 4.720 0 50 HJAA CCOC(=O)c1c(NC(=S)N2C[C@H](C)O[C@H](C)C2)sc(C)c1-c1ccccc1 18128286 DVHUOGLTOBBELA-OKILXGFUSA-N 418.584 4.706 0 50 HJAA Cc1c(-c2ccc(F)cc2)[nH]c2ccc(CNC(=O)c3n[nH]c4c3CCCC4)cc12 77406513 QDRNMVMQGVNEAP-UHFFFAOYSA-N 402.473 4.814 0 50 HJAA Cc1csc(Sc2ccc(NC(=O)Cc3ccccc3[S@](C)=O)cc2)n1 225615468 UKRAMCSPQIRWKW-SANMLTNESA-N 402.566 4.521 0 50 HJAA CC1CCN(c2nnc(SCc3cnc4ccccc4c3)n2C[C@H]2CCCO2)CC1 253420114 MEQDNIJKWRPGSQ-HXUWFJFHSA-N 423.586 4.534 0 50 HJAA Cc1ccc([C@H](O)Cn2ccn3nc(-c4ccc(C(C)C)cc4)cc3c2=O)c(C)c1 263617668 OYJFBFHIVGYZCI-XMMPIXPASA-N 401.510 4.637 0 50 HJAA O=C(Cc1cc(Cl)sc1Cl)NCc1c(Cl)cccc1-n1ccnc1 1875340748 PVRQQGWVENACGU-UHFFFAOYSA-N 400.718 4.753 0 50 HJAA C[C@@H]1CN(C(=O)OC(C)(C)C)CCc2ccc(OCc3cc(Cl)n(C)n3)cc21 2325819360 CCNVZVWIEKXODM-CQSZACIVSA-N 405.926 4.549 0 50 HJAA COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(F)c4)nc3c2)cc1 882092 IMBXJAPDGRQDQT-UHFFFAOYSA-N 421.453 4.769 0 50 HJAA COc1ccc(NC(=O)c2c(NC(=O)c3cccnc3)sc3c2CCCCC3)cc1 1057515 NNXZFKAXZVBMSJ-UHFFFAOYSA-N 421.522 4.925 0 50 HJAA O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCCc2ccccc21 1071487 BXGNSBPSPQYBRM-UHFFFAOYSA-N 404.420 4.927 0 50 HJAA CCn1cc([C@@H](C)NC(=O)c2cc(-c3ccccn3)nc3c(Cl)cccc23)c(C)n1 1073476 XHHPQNHKMWVRET-CQSZACIVSA-N 419.916 4.966 0 50 HJAA C[C@@]12C(=O)N(c3ccc(Cl)cc3O)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 1181715 KEBCAKROWZVVNT-SGDKSWKTSA-N 415.876 4.832 0 50 HJAA CCC(=O)N1N=C2c3ccc(OC)cc3CC[C@H]2[C@@H]1c1ccc(Br)cc1 4205872 VDJMXNSHMOACDS-NQIIRXRSSA-N 413.315 4.718 0 50 HJAA Cc1ccc(NC(=O)c2cccn2-c2nnc(N3CCCCC3)s2)cc1Cl 7006104 PBVQITPSXCTCRY-UHFFFAOYSA-N 401.923 4.533 0 50 HJAA COC(=O)c1ccc(-c2nc(CN3CCCC[C@H]3CCc3ccccn3)c(C)o2)cc1 11661835 SRBKNHAWHLPDFT-QFIPXVFZSA-N 419.525 4.819 0 50 HJAA COc1ccc2cc(-c3n[nH]cc3CN3CCC(Oc4cccnc4)CC3)ccc2c1 11935807 SZVJMRUXOJBMPV-UHFFFAOYSA-N 414.509 4.677 0 50 HJAA Cc1cnc(-n2ncc(C(=O)NC(C)C)c2-c2cccs2)nc1-c1ccc(F)cc1 12278752 MSGXHCRLDPQQDY-UHFFFAOYSA-N 421.501 4.644 0 50 HJAA O=C1CC[C@H](CCNCc2cccc(C(F)(F)F)c2)N1CCc1ccc(F)cc1 12338148 PKURPVUVVMBRIH-HXUWFJFHSA-N 408.439 4.558 0 50 HJAA O=C(Oc1ccc2ccccc2c1)c1ccccc1OS(=O)(=O)c1ccc(F)cc1 12360509 KIBRDPOMRCGQSB-UHFFFAOYSA-N 422.433 4.966 0 50 HJAA Cc1cccc(-c2nc3cc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)ccc3[nH]2)c1 13652036 QGOKBFIFCYHFRH-UHFFFAOYSA-N 422.536 4.833 0 50 HJAA Clc1ccc([C@H]2Cn3nnc(-c4nc(-c5cccc(Cl)c5)no4)c3CO2)cc1 169759052 UGPJTPRBLJKXFD-MRXNPFEDSA-N 414.252 4.573 0 50 HJAA C[C@@H]1C[C@]2(C)Oc3ccccc3[C@@H]3OC[C@@]1(COC(=O)NC1CCCCC1)[C@H](C)[C@H]32 239309601 HTEHTVFZNJDZHV-CXTXWBBDSA-N 413.558 5.246 0 50 HJAA biogenic COC(=O)[C@]1(COc2ccccc2)[C@@H]2[C@H]3[C@H]4[C@@H]5[C@@H]([C@@H]6CC[C@H]7[C@@H]6[C@H]5[C@H]3[C@@H]71)[C@H]1CC[C@@H]2[C@@H]14 257358618 VJYWVOALKMJEJP-IQGLSZBLSA-N 416.561 4.521 0 50 HJAA O=C(OCc1nnc(-c2ccco2)o1)c1cc(-c2cccs2)nc2ccccc12 756076308 LJNBADMLTSWMFW-UHFFFAOYSA-N 403.419 4.963 0 50 HJAA Cc1csc(N2CCC[C@@H](C(=O)N[C@@H](C)c3ccc(-c4ccncc4)cc3)C2)n1 1875261468 WJFBVYYEBOEYIV-LAUBAEHRSA-N 406.555 4.607 0 50 HJAA O=C(NCc1ccc([C@H](F)C(F)(F)F)cc1)c1cnc(OCc2ccccc2)cn1 1875329942 LVRBBIAICIYTCH-IBGZPJMESA-N 419.378 4.559 0 50 HJAA Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nc3ccccc3c2=O)cc1 731929 UASXTQFAAULBOM-UHFFFAOYSA-N 415.518 4.733 0 50 HJAA CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(Oc3ccccc3)c2)NC(=O)N1 861385 ZFBQSRJJAGHQGV-QHCPKHFHSA-N 414.461 4.850 0 50 HJAA CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc(C(=O)O)c(Cl)c2)cc1 1160123 OSGHAYUXYKCDKE-BJMVGYQFSA-N 402.903 4.688 0 50 HJAA COc1cc(NC(=O)COc2cc(C)c(Cl)c(C)c2)ccc1NC(=O)C(C)C 2841653 VBAHOYDJOZLWJH-UHFFFAOYSA-N 404.894 4.577 0 50 HJAA COc1ccc(OC)c(CNc2nc(C)c(-c3ccn(Cc4ccccc4)n3)s2)c1 11997233 YPMTVYNMZRPGJH-UHFFFAOYSA-N 420.538 4.993 0 50 HJAA Cc1oc(-c2cccs2)nc1CN1CCC[C@@](CO)(Cc2ccc(F)cc2)C1 12373805 CMBFXWCRCCSCMT-JOCHJYFZSA-N 400.519 4.668 0 50 HJAA COc1cccc(CNCC[C@@H]2CCC(=O)N2CC2(c3ccccc3)CCCC2)c1 14995086 ZTMWHPSXXQAMQS-QHCPKHFHSA-N 406.570 4.678 0 50 HJAA CC(C)CCn1cnc2sc3c(c2c1=O)CC[C@H](NCc1cccc(Cl)c1)C3 14999458 WQAQNLQIEDDVNZ-KRWDZBQOSA-N 415.990 4.805 0 50 HJAA COc1ccc(OC)c(C2=NN(C(=S)Nc3ccccc3)[C@H](c3ccccc3)C2)c1 241515715 OHJYXEVEFGKARO-QFIPXVFZSA-N 417.534 5.252 0 50 HJAA Cc1csc(Sc2ccc(NC(=O)N3CC[C@@H](Oc4ccncc4)C3)cc2)n1 433254242 WUACILMUOAVSQS-QGZVFWFLSA-N 412.540 4.683 0 50 HJAA CC(=O)NCCc1ccc([C@@H](C)N[C@H](C)c2ccc(Oc3cccnc3)cc2)cc1 489930822 DXVWMYLDMMECII-RTBURBONSA-N 403.526 4.964 0 50 HJAA O=C(CSc1nnc(-c2cccc(F)c2)n1-c1ccccc1)Nc1ccc(F)cc1 827395 SGNOOMDPRUZMTJ-UHFFFAOYSA-N 422.460 4.943 0 50 HJAA CC(=O)c1ccc(O[C@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)cc1 941198 USQNTCZUWMAHMQ-NUCSPZLJSA-N 412.700 4.794 0 50 HJAA O=C(CSc1nnc(SCc2ccccc2)s1)c1ccc2c(c1)OCO2 949957 RZAYQNCPTCAXSE-UHFFFAOYSA-N 402.522 4.534 0 50 HJAA Cc1ccc(NC(=O)c2cc3c(n(-c4ccccc4)c2=O)CC(C)(C)CC3=O)cc1C 1108383 CPCGWGOEQFPYNS-UHFFFAOYSA-N 414.505 4.862 0 50 HJAA Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(O)cc1)N(Cc1ccc(F)cc1)C3=O 2704185 SBLKDBLLJABQKA-JOCHJYFZSA-N 415.420 4.692 0 50 HJAA CCn1ncc(Cl)c1CN(C)C(=O)c1cc(-c2ccc(Cl)cc2Cl)on1 2799196 JPRXSSBVXGHPCU-UHFFFAOYSA-N 413.692 4.790 0 50 HJAA CCOc1cc(C(=O)Nc2cc(Cl)c(OC)cc2OC)cc(OCC)c1OCC 2823848 GRVJBXYMSHQRRT-UHFFFAOYSA-N 423.893 4.806 0 50 HJAA CCOC(=O)N[C@H](NC(=S)Nc1ccc2ccccc2c1)C(Cl)(Cl)Cl 3121632 KQBMABFDKNXJJG-ZDUSSCGKSA-N 420.749 4.569 0 50 HJAA CCOc1ccc(-c2csc(NC(=O)[C@H]3CC(=O)N(c4ccc(C)cc4)C3)n2)cc1 4811093 BCSMAWWWPIDSEA-KRWDZBQOSA-N 421.522 4.509 0 50 HJAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccccc2OC)cc1OC 5676490 OHHDYIVOTBYREG-CPJSRVTESA-N 416.477 4.955 0 50 HJAA O=C(NCc1cccs1)c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12 6402989 KHOIGYZPCUTPCY-UHFFFAOYSA-N 402.475 4.665 0 50 HJAA Cc1nn(C)cc1CN(C)Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1 11814727 DEUFGDYENSJOAQ-UHFFFAOYSA-N 401.514 4.553 0 50 HJAA Cc1cccc(-c2cnc(C)nc2[C@@H]2CCCN(C(=O)c3sc(C)nc3C)C2)c1 12099430 OBEYLWRGJLMXRO-LJQANCHMSA-N 406.555 4.854 0 50 HJAA Cc1ccccc1-n1ncc([C@@H](C)NC(=O)Cc2c(C)[nH]c3c(F)cccc23)c1C 12192789 FCLIZNUCMSEIHH-MRXNPFEDSA-N 404.489 4.838 0 50 HJAA COc1ccc(CNCC[C@@H]2CCC(=O)N2Cc2ccc(C(F)(F)F)cc2F)cc1 12196566 ZCRDMMUBECUYDR-SFHVURJKSA-N 424.438 4.524 0 50 HJAA COc1cc(-c2ccc(SC)cc2)cc2c1OCCN(Cc1cn(C)nc1C)C2 14991083 JGOALMJDZQQCJL-UHFFFAOYSA-N 409.555 4.521 0 50 HJAA Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)cc1 17091211 ZQSZFLPEKLCYPA-IRXDYDNUSA-N 417.600 4.756 0 50 HJAA Cn1cc(CNCc2cc3ccc(Cl)cc3nc2OCCc2ccccc2)cn1 55108350 UIABEXHGCJPZJS-UHFFFAOYSA-N 406.917 4.533 0 50 HJAA Cc1ccccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc(Cl)c2)C1=O 136042586 FSNRYIANYKCYPE-FDFHNCONSA-N 418.880 4.700 0 50 HJAA COc1ccc(C2=NN3[C@H](c4ccc(OC)cc4OC)Oc4ccccc4[C@H]3C2)cc1 239235504 WCAAZHVKQLECMC-RDGATRHJSA-N 416.477 4.955 0 50 HJAA COc1ccc2c(ccn2CCC(=O)N[C@H](CC(C)C)c2nc3ccccc3[nH]2)c1 252498896 RPFZGEHRJHVRFH-OAQYLSRUSA-N 404.514 4.820 0 50 HJAA FC(F)(F)c1cccc(-c2noc(-c3ncn4c3CO[C@@H](c3ccccc3)C4)n2)c1 263616945 LHKSCDUQIZCFKQ-QGZVFWFLSA-N 412.371 4.890 0 50 HJAA CCc1ccc([C@H](O)CN(Cc2ccccc2)Cc2ccc([S@](C)=O)cc2)cc1 1875262816 ZAFGTSIOSOTFEG-IRPSRAIASA-N 407.579 4.722 0 50 HJAA O=C(N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1cnc(Cl)[nH]1 2325825486 RGDJFXLMLOQWQO-QGZVFWFLSA-N 422.699 4.824 0 50 HJAA CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)C(Cl)(Cl)Cl)c2C(N)=O)C1 657581 LBZFYILBKKMTEZ-QMMMGPOBSA-N 411.782 4.697 0 50 HJAA Cc1ccc(C)c(N[C@H](CC(=O)c2ccccc2)C(=O)OCC(=O)c2cccs2)c1 2819302 BTCDBQRBHUWBDQ-HXUWFJFHSA-N 421.518 4.845 0 50 HJAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)c2cc(C)oc2C)CC1 11843824 IUHINYBIVAEOIP-UHFFFAOYSA-N 412.574 4.915 0 50 HJAA O=C(c1ccc(F)cc1)C1CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 139542819 ZLJWAOGJDHFWNA-UHFFFAOYSA-N 410.367 4.851 0 50 HJAA CC[C@H](C)NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1[C@@H]1CCCC[C@H]1C 239378321 OOFAIBVQRYGKQH-JTDSTZFVSA-N 416.591 4.712 0 50 HJAA C[C@@H](NC(=O)CN1CCC[C@H]1c1nc2ccccc2s1)c1cc2ccccc2o1 239433265 XLCAGXRIGHCOHU-QAPCUYQASA-N 405.523 5.057 0 50 HJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@H](c3cccnc3)C2=C1O 409415425 HNLABORXZYCULU-NRFANRHFSA-N 400.482 4.542 0 50 HJAA Cc1cc(C(F)(F)F)n2ncc(C(=O)N(Cc3sccc3C)CC(C)C)c2n1 426641485 IDZKEDSWLUCDLU-UHFFFAOYSA-N 410.465 4.725 0 50 HJAA Cc1cc(C(=O)N2CCC(O)(c3ccc(-c4ccccc4)cc3)CC2)cc(Cl)n1 787666533 VVUAOJGHDKHPQN-UHFFFAOYSA-N 406.913 4.834 0 50 HJAA C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(N(C)C)cc1)OCCO3 915305181 RSXJQIXIWNLCQP-KRWDZBQOSA-N 421.541 4.944 0 50 HJAA Cc1cccc(NC2=C(Cl)C(=O)N(c3ccc(Br)cc3)C2=O)c1C 946301 LMBUFLCEQATNMI-UHFFFAOYSA-N 405.679 4.502 0 50 HJAA COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2C)sc2c1CC[C@H](C)C2 946490 HGSTYWRYIMHGLF-NSHDSACASA-N 407.919 4.639 0 50 HJAA Cc1ccccc1-c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCCC2)o1 1052766 PUKSYSPCEUHHQO-UHFFFAOYSA-N 402.903 4.736 0 50 HJAA CCOC(=O)c1sc(NC(=O)c2ccc(C(C)C)cc2)c(C(=O)OCC)c1C 1158383 ULJMQZYPLRYJBG-UHFFFAOYSA-N 403.500 4.786 0 50 HJAA CCOC(=O)[C@@H](Cc1ccc(Br)cc1)Sc1nc2ccccc2[nH]1 1184536 POJGIDXPRWAXMU-MRXNPFEDSA-N 405.317 4.592 0 50 HJAA CCOc1cc(C(=O)Nc2cccc(Br)c2)cc(OCC)c1OCC 1192076 CIUBBWDQQBNGJW-UHFFFAOYSA-N 408.292 4.898 0 50 HJAA O=C1OC(c2cccc(Br)c2)=N/C1=C\c1cccc(Br)c1 1231183 GDUZBQRCHGLEOC-ZSOIEALJSA-N 407.061 4.556 0 50 HJAA Cc1ccc2nc(-c3ccncc3)cc(C(=O)N[C@@H](C)c3ccc4c(c3)OCO4)c2c1 2867777 WZJAXPCRDNFCIO-INIZCTEOSA-N 411.461 4.825 0 50 HJAA CC(=O)Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2ccc(C)cc2C)C3=O)c1 2878905 CBTHLJRDTIJMOD-UHFFFAOYSA-N 400.434 4.855 0 50 HJAA CC(=O)Nc1cccc2c1C(=O)N(c1cccc(Oc3ccc(C)c(C)c3)c1)C2=O 4955112 HDNAZTMABXWEDZ-UHFFFAOYSA-N 400.434 4.855 0 50 HJAA Cc1nn(C)c(C)c1[C@@H](C)NC(=O)c1csc2nc(-c3ccc(Cl)cc3)cn12 11663363 CCUUGVHRUAONLZ-LLVKDONJSA-N 413.934 4.558 0 50 HJAA O=C(Nc1ccc(Oc2ccccc2F)cc1)C1CCN(Cc2ccccn2)CC1 11873621 MJYGSOXCIRAICL-UHFFFAOYSA-N 405.473 4.864 0 50 HJAA CCCn1ncc(CN2CCC(Cc3ccc(Cl)cc3)(C(=O)OCC)CC2)c1C 12050966 CIZWVRJCEUETJG-UHFFFAOYSA-N 417.981 4.643 0 50 HJAA O=c1[nH]c(Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)nc2c1CCCC2 18154194 YCPBRTGHLFOWRB-UHFFFAOYSA-N 403.873 4.656 0 50 HJAA O=S(=O)(c1ccc(NC(=S)Nc2ccccc2)cc1)N1CCCc2ccccc21 20523368 RSALMAHTDRFUOA-UHFFFAOYSA-N 423.563 4.637 0 50 HJAA Cc1ccc(Oc2ccc(NC(=O)N3CCO[C@@H](c4ccccc4F)C3)cn2)cc1 170620690 VMNWCDHYSOULPZ-OAQYLSRUSA-N 407.445 4.927 0 50 HJAA COc1ccc([C@H](N[C@@H](C)CCCOc2ccccc2C(N)=O)c2ccccc2)cc1 241588264 PBKCTIJYYMPFOB-UQBPGWFLSA-N 418.537 4.721 0 50 HJAA O=C(C[C@H](c1cccc2ccccc12)n1cccc1)N1CC[C@@]2(O)CCCC[C@H]2C1 263588228 QOWFWBDEKGRBJK-NZJKTDFXSA-N 402.538 4.774 0 50 HJAA COc1cc(Br)c(/C=C/c2nc3c(s2)CCC[C@H]3C(=O)O)cc1OC 408516002 AKTPXEFQBYBMPJ-XUIVZRPNSA-N 424.316 4.598 0 50 HJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@@H](c3ccc(O)cc3)C2=C1O 409414078 NEZVPTHYALPYIS-OAQYLSRUSA-N 401.466 4.778 0 50 HJAA CC1(C)[C@H](c2ccccc2Cl)CCN1C(=O)Nc1cnn(C[C@H]2CCCO2)c1 1476166127 GWUZKNDNJCYBSL-AEFFLSMTSA-N 402.926 4.516 0 50 HJAA O=C(O)c1csc([C@H]2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)n1 1772715511 CUJDZYZBJDMVGH-AWEZNQCLSA-N 420.490 4.580 0 50 HJAA CCCc1ccc([C@H](NC(=O)C(=O)Nc2cnc3c(F)cccc3c2)C(C)C)cc1 1875300125 MGTVGLWIDQTUSP-OAQYLSRUSA-N 407.489 4.778 0 50 HJAA Cc1ccc(-c2nc(C(=O)Nc3cccc(OCCn4ccnc4)c3)cs2)cc1 2325707872 VGUGRJYEZDQBPH-UHFFFAOYSA-N 404.495 4.646 0 50 HJAA COc1ccc(CNc2nc(-c3ccc(C)cc3)nn2C(=O)c2cccs2)cc1 4808804 WWIVTEWUPNHCSU-UHFFFAOYSA-N 404.495 4.624 0 50 HJAA C=Cc1ccc(C(=O)N(CC)C[C@H]2CCCN(CCc3cccc(OC)c3)C2)cc1 12439334 GYBSSQCOHZSJCR-QHCPKHFHSA-N 406.570 4.755 0 50 HJAA CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c(OCC)c1 15010134 ASRDWXSCWMVHQX-ODLFYWEKSA-N 401.459 4.860 0 50 HJAA N=C1NC(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2Cl)S1 15800540 JZMRQOGFPDUFAU-NVNXTCNLSA-N 423.719 4.820 0 50 HJAA O=C(Cc1ccc(Cl)cc1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 55551783 TXAAOABDIAHYTM-UHFFFAOYSA-N 419.956 4.843 0 50 HJAA Cc1nn(C)c(C)c1/C=C1/C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1O 118916011 RPEZSVJLASPKQK-DTPPIHMKSA-N 410.602 4.715 0 50 HJAA COc1ccc(Nc2ccccc2C(=O)N[C@@H]2CCc3cnn(C(C)C)c3C2)cc1 170636208 SUHWJEPZBXIJBW-LJQANCHMSA-N 404.514 4.504 0 50 HJAA Cc1ccc(N2CCCN(C(=O)c3ccc(COc4ccc(F)cc4)o3)CC2)cc1 170643282 FOOLFRNJDYMHKN-UHFFFAOYSA-N 408.473 4.659 0 50 HJAA CCOC(=O)c1cc(C(C)C)sc1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2=C(C)C)[C@H]1C(=O)O 239331324 KMGHPDNJIREZLH-RPLLJCPNSA-N 419.543 4.680 0 50 HJAA Cc1nc(C(=O)N(c2ccccc2)C2Cc3ccccc3C2)c(Br)s1 241515631 OGRFOSGYIJRDQS-UHFFFAOYSA-N 413.340 5.028 0 50 HJAA O=C(CCCc1ccc2nc(O)[nH]c2c1)N1C[C@H](c2ccccc2)[C@H]2CCCC[C@H]21 485611350 DKYVMGPESHVQNP-TXTKFYIRSA-N 403.526 4.776 0 50 HJAA CC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)c3ccc4ccccc4n3)C2)[C@@H]2CCCC(=O)N12 2356154627 CNWMUAKQVXGKSQ-SHBJFUFKSA-N 419.569 4.513 0 50 HJAA COc1ccc(C(=O)Nc2ccc(I)cc2C)cc1Cl 2970364 VKBMJOHHEJSISJ-UHFFFAOYSA-N 401.631 4.514 0 50 HJAA Cc1cc2nc3s/c(=C/c4ccc(-c5ccc(Cl)cc5)o4)c(=O)n3c2cc1C 4481934 WRKPOLUOUTWXFW-RGVLZGJSSA-N 406.894 4.987 0 50 HJAA Cc1oc(-c2cccc3ccccc23)nc1CN(C)Cc1nc(-c2cccnc2)no1 19743509 UDUPXZFRHFVBNU-UHFFFAOYSA-N 411.465 4.880 0 50 HJAA CCn1nc(C)c(CN(C)C(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)c1C 20616110 ORPSVNCLALLNHP-UHFFFAOYSA-N 407.543 4.501 0 50 HJAA Cc1nc(Nc2ccc(NC(=O)Nc3ccc(F)cc3F)cc2)cc(-n2ccnc2)n1 36705854 STZLPIYRPOCYBW-UHFFFAOYSA-N 421.411 4.637 0 50 HJAA COc1cccc(C(=O)Nc2cc(C)ccc2NC(=O)c2ccccc2C)c1OC 55392928 SZVRQQNVPOIYAI-UHFFFAOYSA-N 404.466 4.825 0 50 HJAA CCn1ncc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)c1C 118928073 VKRFPVDWWWRUGS-UVGLSGDHSA-N 410.602 4.889 0 50 HJAA Cn1ccnc1C[C@@H]1CCCN(Cc2cc(Cl)ccc2OCc2cccnc2)C1 170676416 ZJEFCFNVEYCLRD-SFHVURJKSA-N 410.949 4.502 0 50 HJAA O=C(O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]3C[C@H]23)[C@H]1C(=O)Nc1ccc(Oc2cccc(Cl)c2)cc1 239073253 GTXOYGYFQVPDTR-POHNSKBLSA-N 409.869 4.840 0 50 HJAA C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)Oc4ccc(C(C)(C)C)cc4)cc3)C(=O)[C@H]2C1 239284719 BYHYUGXAKARZAV-XGRCMKMKSA-N 419.521 5.129 0 50 HJAA COc1ccc(CC[C@@H]2CCCCN2C(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)cc1OC 247943475 XXBZVSFHPVZTQJ-FDFHNCONSA-N 411.517 4.960 0 50 HJAA Cc1cccc(COc2ccc([C@@H](C)NC(=O)N(C)CCCn3ccnc3C)cc2)c1 438019573 XXVBHXWPWCVLAD-HXUWFJFHSA-N 420.557 4.872 0 50 HJAA O=C1C[C@@H](C(=O)Nc2ccccc2Oc2cc(F)cc(F)c2)c2ccc(F)cc2N1 468869456 GSIOZSIRCXRVJR-QGZVFWFLSA-N 412.367 4.961 0 50 HJAA O=C(N[C@H]1COC[C@H]1Cc1ccnc2ccccc12)C1(c2ccc(Cl)cc2)CCC1 1529119781 LMHNXFKVBYYYMR-JPYJTQIMSA-N 420.940 4.684 0 50 HJAA Cc1ccccc1[C@@H](CNc1cc(C(=O)N2CCCC2)ccn1)N1CCC(C)CC1 1529145482 MFRNMSLQVTUZSY-HSZRJFAPSA-N 406.574 4.511 0 50 HJAA Cc1nc(-c2ccccc2)sc1[C@H](C)NC(=O)N1C[C@H](O)C[C@H]1C1CCCCC1 1875263361 WFVJNFQTMLWPAJ-DBVUQKKJSA-N 413.587 4.905 0 50 HJAA C[C@H](NC(=O)c1ccc(Oc2ccc(C(C)(C)C)cc2)c(F)c1)[C@@H](C)n1cncn1 2325735973 PSLYXRKZYJQPLO-JKSUJKDBSA-N 410.493 4.887 0 50 HJAA C[S@](=O)c1ccc(NC(=O)c2cc(-c3cccs3)nc3onc(C4CC4)c23)cc1 2325737698 WACVAQRCIGGOSL-LJAQVGFWSA-N 423.519 4.818 0 50 HJAA Cc1cc(=O)oc2cc(O[C@H](C)C(=O)Nc3nc(-c4ccccc4)cs3)ccc12 935663 USBFTXXQDRRRRX-CQSZACIVSA-N 406.463 4.631 0 50 HJAA CCOc1ccccc1NC(=O)[C@H](C)Oc1ccc(C(=O)Nc2ccc(F)cc2)cc1 937752 SLBQNOKJCUVIRW-INIZCTEOSA-N 422.456 4.883 0 50 HJAA Cc1c(Cl)cccc1NC(=O)[C@H](CC(=O)O)Cc1ccc(Br)cc1 985970 AUVBUFDKWOZIFH-ZDUSSCGKSA-N 410.695 4.683 0 50 HJAA COc1ccc(C(=O)Nc2sc3c(c2C(=O)Nc2cccc(OC)c2)CCC3)cc1 1110909 JZEFSGUVFMMAHL-UHFFFAOYSA-N 422.506 4.759 0 50 HJAA C[C@@H](SCc1ccccc1)C(=O)Nc1ccccc1C(=O)NCc1ccccc1 1139305 OVBBTXHNORKBLA-GOSISDBHSA-N 404.535 4.877 0 50 HJAA CCOc1ccc(NC(=O)c2sc3nc4c(cc3c2N)C(=O)CC(C)(C)C4)cc1 1753393 YSNSHFVEBDVNIT-UHFFFAOYSA-N 409.511 4.685 0 50 HJAA CCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NC4CCCC4)c3n2)s1 2808654 VORYXEHCRBVLPN-UHFFFAOYSA-N 408.449 4.711 0 50 HJAA O=C(CCC(=O)OCC(=O)c1ccccc1)Nc1ccc2c(c1)oc1ccccc12 4187897 OJORDSDKRMNTKY-UHFFFAOYSA-N 401.418 4.731 0 50 HJAA CC1=C(C(=O)OCCCc2ccccc2)[C@H](c2c(F)cccc2Cl)CC(=O)N1 5091382 JNTLLDXNFSOUMU-MRXNPFEDSA-N 401.865 4.533 0 50 HJAA Cc1cccnc1-c1ccc2c(c1)C[C@H](CNC(=O)C1(c3ccc(Cl)cc3)CC1)O2 11880590 RFXNMTILSGTLFW-OAQYLSRUSA-N 418.924 4.862 0 50 HJAA c1ccc(-c2n[nH]cc2CN(CC2CCN(C3CCCC3)CC2)C[C@@H]2CCCO2)cc1 11932932 KUUHKWALCXDGRV-VWLOTQADSA-N 422.617 4.712 0 50 HJAA CCN(C[C@H]1CCCN(CCc2cccc(F)c2)C1)C(=O)c1cc2ccccc2o1 12195618 NESFIPBVVKVOMY-FQEVSTJZSA-N 408.517 4.989 0 50 HJAA Cc1ccc(-n2cc(CN[C@@H](C)c3cnn(C)c3C)c(-c3ccc(F)cc3)n2)cc1 12315744 MBDOYHYQUXBBFT-KRWDZBQOSA-N 403.505 4.880 0 50 HJAA CCN(CC)CCNc1cc(C)nc2c(-c3ccc(C)cc3)c(C(F)(F)F)nn12 21799377 IURJNMOYWKESSH-UHFFFAOYSA-N 405.468 4.786 0 50 HJAA COc1ccc([C@@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c2cccc(Cl)c2)cc1 214485374 YPDJYHHMLFUEEX-KUHUBIRLSA-N 418.921 4.792 0 50 HJAA O=C(N[C@@H](CCCO)c1ccccc1)N(Cc1cccc(-c2cccnc2)c1)C1CC1 494561302 CAGAJVFOMNAEBJ-VWLOTQADSA-N 415.537 4.936 0 50 HJAA C=CC(=O)Nc1cc(NC(=O)C2(Cc3ccc(OC(F)(F)F)cc3)CC2)ccc1F 784428067 LZOOHWADNYSOLM-UHFFFAOYSA-N 422.378 4.810 0 50 HJAA COc1ccc2nc(O)c(CN3CC[C@@](O)(c4ccccc4)[C@H]4CCCC[C@H]43)cc2c1 952991752 VAFXWVOORJEMES-GGBSJPMNSA-N 418.537 4.601 0 50 HJAA C=CC(=O)Nc1cccc(C(=O)N2CCC(c3ccccc3Br)CC2)c1 1447904734 KOAHEKPSXDILAU-UHFFFAOYSA-N 413.315 4.593 0 50 HJAA CCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccccc1)c1ccccc12 822121 KIMXWAXSINFZJQ-UHFFFAOYSA-N 409.463 4.872 0 50 HJAA Cc1cc(C)c(C)c(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccccc32)c1C 1122050 RXPDGJXSAAKLJM-MHZLTWQESA-N 413.517 4.928 0 50 HJAA CCCCN(Cc1ccccc1)C(=O)c1cc2c(=O)n3cccc(C)c3nc2s1 2722922 XBVBDVQOTZSRIB-UHFFFAOYSA-N 405.523 4.660 0 50 HJAA Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N3CCC(C)CC3)ccc2Cl)c1 2881999 GEDQQUDLAZRPCD-UHFFFAOYSA-N 420.962 4.630 0 50 HJAA Cc1cccc(-c2cnc(C)nc2[C@H]2CCCN(C(=O)c3cc(C(C)C)n[nH]3)C2)c1 11789936 REUMNARICBFDIM-IBGZPJMESA-N 403.530 4.627 0 50 HJAA O=C(Nc1ccnn1C1CCN(Cc2cccc(Oc3ccccc3)c2)CC1)C1CC1 11879459 VBMWUGWFLDXVBN-UHFFFAOYSA-N 416.525 4.861 0 50 HJAA CN(Cc1ccccc1)C(=O)CCC1CCN(Cc2cccc3cnccc23)CC1 12439799 YVLKPEDPLWDXHV-UHFFFAOYSA-N 401.554 4.886 0 50 HJAA Cc1ccc([C@H]2SC[C@H]3C(=O)N(c4cc(C)ccc4OC(F)F)C(=S)N32)cc1 20606383 CXJBLOKRKAHSDA-MAUKXSAKSA-N 420.506 4.653 0 50 HJAA Cc1cc2cccc(C(=O)N[C@H]3CCCN(c4ccc(C(F)(F)F)cn4)C3)c2o1 20783771 CBVHSDXIHOMHPW-INIZCTEOSA-N 403.404 4.554 0 50 HJAA CCS(=O)(=O)Nc1ccc2c(c1)nc(C(C)(C)C)n2CC1CCC(F)(F)CC1 38225633 ZAGGGZCIFUQHOH-UHFFFAOYSA-N 413.534 4.921 0 50 HJAA c1ccc(Cc2noc(CN3CCC[C@]4(CCCN(Cc5ccccc5)C4)C3)n2)cc1 55227526 WVPFLEOOFNXCHT-SANMLTNESA-N 416.569 4.539 0 50 HJAA COc1cccc(C2=NN3[C@H](c4cc(OC)ccc4OC)Oc4ccccc4[C@H]3C2)c1 230125990 YYLLTXNKPGOKJC-RDGATRHJSA-N 416.477 4.955 0 50 HJAA O=C(Nc1cccc(CNc2cn(Cc3ccccc3)nn2)c1)c1ccccc1Cl 239882315 DBBCKRPINNRWOJ-UHFFFAOYSA-N 417.900 4.844 0 50 HJAA COc1ccc(-c2ccc(NC(=O)c3ccc(C(=O)NC(C)C)cc3)nc2)cc1Cl 469898760 QIIKCHHEWRQIHD-UHFFFAOYSA-N 423.900 4.801 0 50 HJAA O=C(CCc1ccc(-c2ccc(Cl)cc2)[nH]1)N1CCC[C@@H](OCc2ccccn2)C1 952983258 JMZVJVZUOLLGRB-JOCHJYFZSA-N 423.944 4.871 0 50 HJAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2C(=O)C[C@]2(C)[C@H]([C@@H](C)OC(C)=O)CC[C@H]32)C1 1772491911 YFQHKGUJGTVODY-FONGEPDOSA-N 418.574 4.708 0 50 HJAA O=C(O)c1ccc(NC(=O)c2cc(-c3ccccc3)nc3onc(C4CC4)c23)c(F)c1 1875254519 YPLASEUOGFATOQ-UHFFFAOYSA-N 417.396 4.857 0 50 HJAA Cc1sc(-c2cccnc2)nc1NC(=O)c1c[nH]nc1-c1ccc(Cl)s1 1875256067 TZYNJTBLCUBNRN-UHFFFAOYSA-N 401.904 4.871 0 50 HJAA CN(C)CCN(CCc1ccccc1)c1cc(C(F)(F)F)nc(-c2ccccc2)n1 1875357601 NDRKSTCURGTEDA-UHFFFAOYSA-N 414.475 4.773 0 50 HJAA O=C(Nc1ccc(F)c(Cl)c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 1058594 HJRPAGCBROBXNP-UHFFFAOYSA-N 404.850 4.532 0 50 HJAA CC1=CC(C)(C)N2C(=O)[C@@]3(SCC(=O)N3c3ccc(F)cc3)c3cc(C)cc1c32 1068898 LAMFLBUXIPOABX-QHCPKHFHSA-N 408.498 4.609 0 50 HJAA Cc1cccc(Oc2ccc(NC(=O)[C@H]3CC(=O)N(Cc4ccccc4)C3)cc2)c1 1072145 PQAUDDCEROKQNS-FQEVSTJZSA-N 400.478 4.775 0 50 HJAA Cc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1 1127701 VPBZWIBGWUFQKP-LJQANCHMSA-N 402.475 4.925 0 50 HJAA O=C(COc1ccccc1)NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1 1183122 CDZIWALZTGCLCW-UHFFFAOYSA-N 419.531 4.855 0 50 HJAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(C)o1)N(C(C)=O)c1ccccc1-2 2094323 LIQXVUZEWZQLQZ-FQEVSTJZSA-N 410.499 4.776 0 50 HJAA COc1cc(CN[C@@H]2CCCC[C@@H]2C)cc(I)c1OC(C)C 2883761 XUEKKNSCRCBAOL-XJKSGUPXSA-N 417.331 4.755 0 50 HJAA CC(=O)c1ccc(NC(=O)/C(=C\c2ccc(Cl)cc2)NC(=O)c2ccco2)cc1 5092681 JVVZYFXNOLOABR-CPNJWEJPSA-N 408.841 4.545 0 50 HJAA O=C(C1CCC(C(=O)N2CCCc3ccccc32)CC1)N1CCCc2ccccc21 6700659 UVAMMIAMAXQKHZ-UHFFFAOYSA-N 402.538 4.752 0 50 HJAA CC(=O)c1cc(C(=O)NC[C@@H]2Cc3cc(-c4ccccc4C(C)=O)ccc3O2)cs1 11980774 YPKAIDOXPZXCGP-IBGZPJMESA-N 419.502 4.554 0 50 HJAA COc1ccc(CN(C(=O)c2cccc(F)c2)C2CC2)cc1OCCc1ccccn1 12041578 XNACGCUPXMWPLN-UHFFFAOYSA-N 420.484 4.656 0 50 HJAA O=C(CCC1CCN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC1)NCc1cccc(Cl)c1 12459831 HDFOGWRJNATBLJ-XZOQPEGZSA-N 424.972 4.779 0 50 HJAA CN(C(=O)CCc1nc2ccccc2s1)[C@@H]1CCCN(CCCc2ccccc2)C1 12463647 PFKHNMKQTNDGFJ-OAQYLSRUSA-N 421.610 4.785 0 50 HJAA C[C@@H](C(=O)Nc1cccc(Cl)c1)n1ccc(C(=O)Nc2cccc(Cl)c2)n1 20617551 NKPRWPQDMQLIOI-LBPRGKRZSA-N 403.269 4.642 0 50 HJAA CC(=O)OCC[C@]1(O)CC[C@@H]2[C@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C 257349953 SVJXBKQKUHYDPQ-IKNZJXHLSA-N 418.574 4.565 0 50 HJAA Cc1ccc(N2CCC(NCc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1Cl 1506414984 VQFDWUNITQYDPC-UHFFFAOYSA-N 411.977 4.643 0 50 HJAA CCOC(=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]3C[C@H](O)[C@]12C 1772491721 ZFVNCIMEWULGEX-CILKABNBSA-N 420.634 4.956 0 50 HJAA CC[C@@H](Sc1nncn1C)C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 1117036 BVSQJJFCHGADCK-QGZVFWFLSA-N 423.567 4.910 0 50 HJAA O=C(Cc1ccccc1)NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(O)c1 1179671 CIPZZNQSKWARLW-UHFFFAOYSA-N 419.531 4.725 0 50 HJAA Cc1cc(Br)cc(C)c1NC(=S)NC(=O)Cc1ccc(Cl)cc1 1183968 OAUCGQZRSWEJQG-UHFFFAOYSA-N 411.752 4.775 0 50 HJAA Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccs4)cc3O)nc2c1 1185872 SBNIRCSGVLBUBI-UHFFFAOYSA-N 409.492 4.697 0 50 HJAA O=C(NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccc(F)cc1 2214354 RWMNNKNVJWTEFO-UHFFFAOYSA-N 409.417 4.900 0 50 HJAA COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1Br 2852596 ZRTBQYFLEOXSNU-UHFFFAOYSA-N 411.104 4.565 0 50 HJAA COc1cc2ccccc2cc1C(=O)Nc1ccc(I)cc1F 2882188 PWFDKNPYYPXLOW-UHFFFAOYSA-N 421.209 4.844 0 50 HJAA CCCCc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OC)cc1 2985152 HOVATQZZSCGWLX-UHFFFAOYSA-N 421.360 4.927 0 50 HJAA Cc1ccccc1CN1C(=O)[C@](O)(c2c[nH]c3ccccc23)c2cc(Cl)ccc21 4544060 UCRDJPSXMXMKCG-XMMPIXPASA-N 402.881 4.912 0 50 HJAA CCCCCCOC(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1 5867251 VIUYUYBIHKEDAD-UHFFFAOYSA-N 412.511 4.773 0 50 HJAA Cc1ccc2c(c1)CN(C(=O)c1cc(C(F)(F)F)n[nH]1)C[C@@H](c1ccsc1)O2 12217437 VKQICYFZNIVHRT-INIZCTEOSA-N 407.417 4.575 0 50 HJAA Cc1nc(C)c(CC(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2C)s1 12469731 CMYQBYBVVIILIM-GOSISDBHSA-N 408.571 4.626 0 50 HJAA COc1ccc(C(=O)N(C)Cc2sccc2C)cc1OC1CCN(C(C)C)CC1 14975620 QQNRUXZBZODZCJ-UHFFFAOYSA-N 416.587 4.589 0 50 HJAA CC(=O)c1cccc(OCc2cc(C(=O)NCCc3ccc4ccccc4c3)no2)c1 15064177 VRYAJVVNKTTYDM-UHFFFAOYSA-N 414.461 4.582 0 50 HJAA O=C(NC[C@@H]1CCCN(C(=O)CCCCc2ccccc2)C1)c1ccccc1Cl 15071067 UICLCYWKHXOXMA-FQEVSTJZSA-N 412.961 4.721 0 50 HJAA CCOC(=O)Cn1nc(C)c2c(C(F)(F)F)cc(-c3ccc(Cl)s3)nc21 20614340 VHVQXNVEQRKIHW-UHFFFAOYSA-N 403.813 4.704 0 50 HJAA Cc1cccc(-n2ccnc2CN2CCC[C@@H](CCC(=O)Nc3ccccc3F)C2)c1 77370113 LKPLFMDSJQEBSZ-FQEVSTJZSA-N 420.532 4.951 0 50 HJAA CCc1ccc(S(=O)(=O)Nc2cc(-c3cccs3)nn2-c2ccccc2)cc1 95642072 KJTITGSAONQVPY-UHFFFAOYSA-N 409.536 4.964 0 50 HJAA O=C1[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1Cc1ccco1 100080877 XGZMPBYVTSBLSM-KXTAGPOFSA-N 407.469 4.699 0 50 HJAA CN1c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C(=O)N2CCCCC[C@H]21 169766107 XIRQDXXLASMUTL-IBGZPJMESA-N 417.431 4.750 0 50 HJAA O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 225635416 QWAQYPGQLGNARW-FCIDVOKBSA-N 411.310 4.802 0 50 HJAA Cc1ccc(NC(=O)CN2CC[C@]3(O)CCCC[C@H]3[C@H]2c2ccc(F)cc2)c(C)c1 245312539 VRUITDXLWLLLDF-FTBPSBKWSA-N 410.533 4.749 0 50 HJAA O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CC[C@H](c4cccc(F)c4)C3)ccc21 729447395 ZFMSOLYTKHXIRZ-GBXCKJPGSA-N 415.464 4.910 0 50 HJAA CC(C)(C)c1csc(NC(=O)[C@H]2CC[C@H](CN3Cc4ccccc4C3=O)CC2)n1 1775942427 LOHYIWBZKZEVRW-WKILWMFISA-N 411.571 4.842 0 50 HJAA C[C@@H](Sc1nnc(-c2ccco2)o1)C(=O)NC(c1ccccc1)c1ccccc1 784091 FJLLRWIIIVDNBW-OAHLLOKOSA-N 405.479 4.716 0 50 HJAA O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)c1ccc(Br)cc1 1152167 IVOHPJNXKMMZCB-UHFFFAOYSA-N 413.267 4.696 0 50 HJAA C[C@H](OC(=O)[C@H]1CC=CC[C@@H]1C(=O)NCc1ccccc1)C(Cl)=C(Cl)Cl 1233734 JVSIPXAAPBRSQS-QEJZJMRPSA-N 416.732 4.702 0 50 HJAA COc1cc(NC(=O)CSc2nccc(-c3cccs3)n2)ccc1OC(F)F 2791183 QOVOUAVYJCRPAA-UHFFFAOYSA-N 423.466 4.546 0 50 HJAA CCn1cc(NC(=O)c2ccc(Cl)cc2Cl)c(C(=O)Nc2ccccc2)n1 2798031 NIFZKGCNOAGRND-UHFFFAOYSA-N 403.269 4.714 0 50 HJAA O=C(O)COc1ccc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)cc1Cl 2815272 RGLFJXUXONTXAH-NVNXTCNLSA-N 424.261 4.698 0 50 HJAA CC1=C(C(=O)OCc2ccc(C)cc2)[C@H](c2c(Cl)cccc2Cl)CC(=O)N1 6819453 XYPVKXLTTYTUEM-OAHLLOKOSA-N 404.293 4.923 0 50 HJAA c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1 8617147 YQIGEJHOYBUSLR-UHFFFAOYSA-N 407.481 4.518 0 50 HJAA O=C(CCC1CCN(C(=O)[C@@H]2CC=CCC2)CC1)N1CCC(Cc2ccccc2)CC1 12315644 VTOJTSLPBXXRFP-RUZDIDTESA-N 422.613 4.843 0 50 HJAA Cc1cccc([C@@]2(C)CC(C)(C)N(C(=O)CSc3ncn[nH]3)c3ccccc32)c1 18121852 XWXRBBPPKORXPS-HSZRJFAPSA-N 406.555 4.727 0 50 HJAA COC[C@H]1CCCN1Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1 72480362 JMAUTUHHXVGION-JOCHJYFZSA-N 401.510 4.955 0 50 HJAA CN(C(=O)Nc1cccc([S@@](C)=O)c1)[C@H](c1ccncc1)c1ccc(Cl)cc1 483609351 YASMTNLCWCRLAJ-WTYVLRPYSA-N 413.930 4.726 0 50 HJAA Cc1ccc(-c2csc3ncnc(N[C@@H](CO)C[C@@H](O)c4ccccc4)c23)cc1 754082151 FSEGEXPWUPRBAB-UYAOXDASSA-N 405.523 4.563 0 50 HJAA CC(C)c1noc(C2CCN(c3noc(-c4ccc(Cl)cc4)c3C(=O)O)CC2)n1 1772705652 OSUCQROKKHFGAJ-UHFFFAOYSA-N 416.865 4.584 0 50 HJAA Cc1cc(F)cc(-c2nc(-c3ccn(C)n3)nn2-c2ccc(OC(F)(F)F)cc2)c1 1875348503 SXZJBSVNHHBDDG-UHFFFAOYSA-N 417.366 4.681 0 50 HJAA COc1ccc(-c2ccc3[nH]c(O)c(-c4cccs4)c(=O)c3c2)c(OC)c1OC 2100478299 ZREQWKDTVLLBKI-UHFFFAOYSA-N 409.463 4.655 0 50 HJAA C[C@H](NC(=O)c1ccc(Oc2ccc(C(C)(C)C)cc2)c(F)c1)[C@H](C)n1cncn1 2325735971 PSLYXRKZYJQPLO-HOTGVXAUSA-N 410.493 4.887 0 50 HJAA CC(C)(C)c1csc(COC(=O)c2cnn(-c3cccc(Br)c3)c2)n1 2325870305 RRNCYAIRMXPYEK-UHFFFAOYSA-N 420.332 4.746 0 50 HJAA C[C@H](C(=O)N[C@H](C(=O)O)c1ccc(Br)cc1)[C@@H](C)c1ccccc1Cl 2325876471 WLXGBBYTHZONCY-PEBVRCNWSA-N 424.722 4.784 0 50 HJAA Cc1cc(OCCn2cc(C(=S)N3CCOCC3)c3ccccc32)ccc1Cl 634566 TWPMHTBKJPNXMC-UHFFFAOYSA-N 414.958 4.690 0 50 HJAA Cc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(OCc4ccccc4)cc3)C2)cc1C 636225 UZHBSIWPLAGFGW-NRFANRHFSA-N 414.505 4.874 0 50 HJAA CN(c1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1)S(=O)(=O)c1ccccc1 840013 ATHFJBVJRDHAQR-UHFFFAOYSA-N 418.877 4.557 0 50 HJAA O=c1oc2ccc(NS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)cc2s1 1133468 MMGFAVQAKYIHOO-UHFFFAOYSA-N 410.687 4.616 0 50 HJAA CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1C[C@@H](C(C)C)OC2 1137332 NKSCSIOCZPTFJQ-HNNXBMFYSA-N 404.557 4.831 0 50 HJAA CCN1CCN(c2cc(C(C)(C)C)nc3c(-c4ccc(Cl)cc4)c(C)nn23)CC1 2408807 VXZITUIDBWMNTO-UHFFFAOYSA-N 411.981 4.798 0 50 HJAA CCCCCC(=O)N[C@H](NC(=S)Nc1cc(C)ccc1C)C(Cl)(Cl)Cl 3118628 YAWJQOAFXVGZGW-OAHLLOKOSA-N 424.825 4.983 0 50 HJAA COc1ccc(Br)cc1C(=O)Nc1ccc(CN2CCCCC2)cc1 4993591 SAORHWBYGVHZGA-UHFFFAOYSA-N 403.320 4.696 0 50 HJAA CCCCC(=O)N[C@@H](NC(=S)Nc1cc(C)ccc1C)C(Cl)(Cl)Cl 5261149 RCSWWAQUJVMVEU-AWEZNQCLSA-N 410.798 4.593 0 50 HJAA O=c1c(CNCc2ccc(F)cc2)cc2ccc(Cl)cc2n1Cc1ccccn1 12455415 LVNPIMMRSPKWDQ-UHFFFAOYSA-N 407.876 4.527 0 50 HJAA Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1N1C(=O)[C@H]2CCCC[C@H]2C1=O 18114342 CVDGVBAVCVSWMQ-IYBDPMFKSA-N 406.313 4.535 0 50 HJAA COc1cccc(CC2(CO)CCN([C@@H](C)CCc3c[nH]c4ccccc34)CC2)c1 20236120 BBOGYJOBBAGIKR-FQEVSTJZSA-N 406.570 4.815 0 50 HJAA CC(=O)C(Sc1ncnc2scc(-c3ccc(Br)cc3)c12)C(C)=O 100271244 KOGUEDATMFRCTI-UHFFFAOYSA-N 421.341 4.760 0 50 HJAA Cc1cccc(-c2cccc(CNC(=O)Nc3cccc(N4CCNC4=O)c3C)c2)c1 489864433 VJZIVSVZFKPGQU-UHFFFAOYSA-N 414.509 4.822 0 50 HJAA Cn1c(CNC(=O)/C=C/c2ccc(-c3ccccc3Cl)s2)nc2ccncc21 1875258733 DYUZUSZASLNDNJ-VQHVLOKHSA-N 408.914 4.680 0 50 HJAA COc1cccc(-c2nc(COC(=O)Cc3cc4c(ccc5ccccc54)o3)no2)c1 2325852668 ODHDBALZVCOMIQ-UHFFFAOYSA-N 414.417 4.931 0 50 HJAA Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2cccc(Cl)c2)CC1 663220 VZPGZECGVVSLET-UHFFFAOYSA-N 416.308 4.919 0 50 HJAA CCOc1ccc(C(=O)Nc2ccc(CN(CC)CC)cc2)cc1Br 2855425 OKSQHBOPYRQMMX-UHFFFAOYSA-N 405.336 4.942 0 50 HJAA CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 4179873 RJFSKMAIQNEYCC-CABCVRRESA-N 419.474 4.560 0 50 HJAA CCOc1ccc([C@H](CC(=O)O)NC(=O)c2sc3ccccc3c2Cl)cc1 4580598 CBZANZBYNIJPQW-HNNXBMFYSA-N 403.887 4.899 0 50 HJAA CCOc1ccc2nc(N3CCC[C@H](C(=O)Nc4ccc(OC)cc4)C3)sc2c1 5086282 IJCIULRVOAYDRF-HNNXBMFYSA-N 411.527 4.559 0 50 HJAA CCn1c(CN(C)C[C@H]2CCCN(CCc3ccccc3F)C2)nc2ccccc21 11663386 DNLBTQCOIICAPP-HXUWFJFHSA-N 408.565 4.582 0 50 HJAA Cc1cccc(-n2ccnc2CN(C)C[C@@H]2CCCN(CCc3ccc(F)cc3)C2)c1 11936390 YNICGQXXLHDTHP-QHCPKHFHSA-N 420.576 4.706 0 50 HJAA O=C(NC[C@@H]1Cc2cccc(-c3ncccn3)c2O1)[C@@H](c1ccccc1)C1CCCC1 12100075 UUNQCTUJRISOTQ-GMAHTHKFSA-N 413.521 4.537 0 50 HJAA COc1ccc(NC(=O)N2CCC[C@H](C(=O)c3ccc(SC)cc3)C2)cc1OC 12203238 BRKDSHOMUXIPKN-INIZCTEOSA-N 414.527 4.553 0 50 HJAA Cc1ccc(C(=O)N2CCC[C@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)cn1 12717998 JIKJZEGFTZVOFX-NRFANRHFSA-N 400.478 4.917 0 50 HJAA O=C(NCCN1Cc2ccccc2O[C@H](c2ccsc2)C1)[C@@H]1C[C@H]1c1ccccc1 15003597 MENSDFFHOBUNSU-ZDXQCDESSA-N 418.562 4.604 0 50 HJAA COc1cccc(-c2nn(-c3ccccc3)cc2CN2CCC([C@H](O)C(C)C)CC2)c1 15073551 IOOVFYXAWAXPJF-AREMUKBSSA-N 419.569 4.777 0 50 HJAA O=C(NCCc1ccccc1)c1cccc(OC2CCN(Cc3cccs3)CC2)c1 15076229 CNSHIELDNBOKHB-UHFFFAOYSA-N 420.578 4.764 0 50 HJAA COc1ccc(-n2cc(CNCCc3cccnc3)c(-c3ccccc3Cl)n2)cc1 20599249 AMLIFLSADJLSSJ-UHFFFAOYSA-N 418.928 4.929 0 50 HJAA O=C(c1cc2c(s1)CCCC2)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 20606743 QIBUTOLSCPLYPK-UHFFFAOYSA-N 408.489 4.604 0 50 HJAA O=C(O)c1ccccc1[S@@](=O)c1cccc(OCc2ccc3ccccc3n2)c1 35907680 YHJZHTBLXIBSIV-GDLZYMKVSA-N 403.459 4.679 0 50 HJAA COc1ccc2ccc(OCc3nc(C(=O)N(C)[C@H](C)c4ccncc4)co3)cc2c1 71279030 AYROYDDIVYNNJH-MRXNPFEDSA-N 417.465 4.644 0 50 HJAA O=C(Cc1ccc2c(c1)OCCCO2)N[C@@H]1CCCc2c1[nH]c1c(Cl)cccc21 169773988 ATSSKIUDBKAWJW-GOSISDBHSA-N 410.901 4.719 0 50 HJAA Cc1nn(C)c(C)c1/C=C1/C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@H]1O 245240695 RPEZSVJLASPKQK-GFXCWGIQSA-N 410.602 4.715 0 50 HJAA O=C(CC1(CN2Cc3ccccc3C2=O)CCCCC1)NC1C2CC3CC(C2)CC1C3 888104898 PPSMTFQNHVFFKM-UHFFFAOYSA-N 420.597 4.924 0 50 HJAA C[C@@H]1CCCCC[C@H]1NC(=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 1875261028 KWOAYFDJFHJAST-VQIMIIECSA-N 414.575 4.737 0 50 HJAA Cc1ccc(-n2nc(C(=O)N3C[C@@H]4CCCCC[C@@H]43)c3ccccc3c2=O)cc1Cl 2325747197 LQHDKZNSSAOXAE-KKSFZXQISA-N 421.928 4.752 0 50 HJAA CCN(CC)c1ccc(NC(=O)COc2ccc(Cl)cc2Br)cc1 676788 VRDXULUUTWKTBN-UHFFFAOYSA-N 411.727 4.966 0 50 HJAA CCOc1ccc(C(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(N)=O)cc1 1056678 HMPSHFTZYAVCGI-UHFFFAOYSA-N 400.887 4.818 0 50 HJAA COc1ccc(CC(=O)N[C@H](c2ccccc2)c2ccccc2Br)cc1 1071937 HGBRGUTYXZDJES-JOCHJYFZSA-N 410.311 4.906 0 50 HJAA Cc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)OCC(Cl)=C(Cl)Cl)cc1 1085179 DHLQJXQFZPYHBX-KGLIPLIRSA-N 402.705 4.945 0 50 HJAA COc1cc(NC(=O)CSc2ccc(Cl)cc2)ccc1NC(=O)c1ccco1 1156633 UDCVSSVENOWOCN-UHFFFAOYSA-N 416.886 4.925 0 50 HJAA COC(=O)[C@H](C)N(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1c(C)cccc1C 1229042 KTLXGHRKQIFWRX-IBGZPJMESA-N 415.489 4.743 0 50 HJAA Nc1cc(C(F)(F)F)ccc1Oc1c(Cl)cc(Cl)cc1S(=O)(=O)O 2165010 OBQIQDHZHUZSNP-UHFFFAOYSA-N 402.177 4.633 0 50 HJAA O=C(NC1CCCCCCC1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 2779268 IMSSBYQXOGDOAV-UHFFFAOYSA-N 406.408 4.851 0 50 HJAA Cc1c(C)n(Cc2ccncc2)c2ncn3nc(-c4cc5ccccc5cc4O)nc3c12 9061132 UKNIBBDLGXZOMZ-UHFFFAOYSA-N 420.476 4.665 0 50 HJAA COc1c(C)cc(C(=O)[C@@H]2CCCN(C(=O)c3ccc4ccccc4n3)C2)cc1C 11842543 AASDWURXQVXWNO-LJQANCHMSA-N 402.494 4.595 0 50 HJAA CSc1ccc2cc(CNCCCN3CCCC3=O)c(-c3cccs3)nc2c1 11909253 KWMVXJKMVPICNP-UHFFFAOYSA-N 411.596 4.787 0 50 HJAA O=C(/C=C/c1cccc(F)c1)N(Cc1cccc(OCCN2CCCCC2)c1)C1CC1 12245794 DZJSGFUJLSYTPW-JLHYYAGUSA-N 422.544 4.895 0 50 HJAA COc1ccc(CN2CC[C@H](N(C)CC34CC5CC(CC(C5)C3)C4)CCC2=O)cc1 12453599 KVERCLHIURHGKV-IEFUJUGPSA-N 410.602 4.725 0 50 HJAA CCc1c(C(=O)Nn2c(=S)[nH]c3sc4c(c3c2=O)CCCCC4)csc1C 17091974 RMERLSMKYZMQFH-UHFFFAOYSA-N 419.597 4.706 0 50 HJAA CC(C)n1cc(CN(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)cn1 55108412 NRMTUZVNXHHWJT-QHCPKHFHSA-N 409.622 4.906 0 50 HJAA O=C(Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1)c1ccc(Cl)cc1 55538303 SZWDYKIVNOYINX-UHFFFAOYSA-N 416.912 4.958 0 50 HJAA CC(C)CC(=O)[C@H]1CCCN(C(=O)c2ccc(-c3cnc4ccccc4c3)nc2)C1 71745658 FNJDQXLYMSBGBP-FQEVSTJZSA-N 401.510 4.764 0 50 HJAA O=C1[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1Cc1ccccc1 239378395 OQVMVLUBYGJINS-KEKSMWEKSA-N 417.508 5.106 0 50 HJAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@H](CF)C3)c12 1438852792 XLYXQNSSJNLABT-GFCCVEGCSA-N 407.367 4.649 0 50 HJAA O=C(c1ccccn1)[C@H]1CCCN(C(=O)c2ccc(CSc3ccccn3)cc2)C1 1506399114 KAYWQNQLWMQMMN-FQEVSTJZSA-N 417.534 4.504 0 50 HJAA CN(Cc1ccc(Cl)cc1)C(=O)[C@@H]1CCC(=O)N(C)[C@H]1c1cccc(Cl)c1 1875261182 RSEAZVINDZXRNA-QUCCMNQESA-N 405.325 4.562 0 50 HJAA Cc1ccc(NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1 817153 YSFSBIWWVDBVEZ-UHFFFAOYSA-N 422.550 4.830 0 50 HJAA COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)c(Cl)c1)C2=O 991655 RKFLIRIDIKPVCL-UHFFFAOYSA-N 407.809 4.720 0 50 HJAA CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OC(=O)CC 1127525 UOWUURVSCYZGPG-UHFFFAOYSA-N 408.450 4.808 0 50 HJAA biogenic Cc1cccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)o2)c1C 1142384 IBDBLQRBYGIYOE-UHFFFAOYSA-N 418.316 4.847 0 50 HJAA CCOCCOC(=O)[C@H](C)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1 1751813 PRWWGGNUCSSALR-LBPRGKRZSA-N 400.258 4.528 0 50 HJAA COc1cc(-c2nnc(SCCCCOc3ccccc3)o2)cc(OC)c1OC 2270469 SJGKQHSKBKYQFK-UHFFFAOYSA-N 416.499 4.714 0 50 HJAA CCCCNS(=O)(=O)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1 2826927 PSIPMZFHKOQBIM-UHFFFAOYSA-N 422.959 4.885 0 50 HJAA COc1ccc([C@@H]2CC(c3c(C)cc(C)[nH]c3=O)=NN2c2ccccc2F)cc1OC 4625234 RQUPGYIKLJYGHZ-FQEVSTJZSA-N 421.472 4.504 0 50 HJAA COc1cc(CN[C@@H](C)c2cnn(-c3ccc(F)cc3F)c2C)cc(Cl)c1OC 12706523 PDBZZXXRBAFDTJ-LBPRGKRZSA-N 421.875 4.980 0 50 HJAA O=C(Nc1ccnn1C1CCN(Cc2ccc(Cl)cc2)CC1)c1cccc(F)c1 12755185 OKBKYXVUCQTSBJ-UHFFFAOYSA-N 412.896 4.765 0 50 HJAA O=C(CCC1CCN(C(=O)c2ccsc2)CC1)N1CCC(Cc2ccccc2)CC1 15063834 ZVCRIMVFWRIWNB-UHFFFAOYSA-N 424.610 4.862 0 50 HJAA Clc1cccc(N2CCN([C@H]3CCCN(Cc4cccc5cccnc45)C3)CC2)c1 19535811 MFNHSKYNIIABEO-DEOSSOPVSA-N 420.988 4.675 0 50 HJAA CC[C@H](C(=O)Nc1ccccc1C(F)(F)F)n1nc(-c2ccccc2)ccc1=O 20095355 LWTKTFNKZNLHCA-GOSISDBHSA-N 401.388 4.519 0 50 HJAA COc1ccc(-c2cc(C(=O)N3CCC(c4nc5ccccc5s4)CC3)no2)cc1 32622498 ZLHJSPZRTADDJT-UHFFFAOYSA-N 419.506 4.980 0 50 HJAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(F)cc2)C(=O)N1c1cccc(Cl)c1 137808849 NZKIFBJQPKELTR-PCCBWWKXSA-N 422.843 4.530 0 50 HJAA COc1ccc(-c2cc(C(=O)N(C)[C@@H]3CCCSC3)nn2-c2ccccc2)cc1 1875264365 WUBZVIXLIHITFZ-LJQANCHMSA-N 407.539 4.516 0 50 HJAA O=C(N[C@@H]1CC[C@@H]2C[C@H]21)c1cc(-c2ccncc2)nc2ccc(Br)cc12 1875264799 GZBVFUBAUJLZLD-DDUZABMNSA-N 408.299 4.588 0 50 HJAA O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(Cl)cc1 655689 CUQQVOCRGSFOTE-CQSZACIVSA-N 400.809 4.800 0 50 HJAA COc1cccc(C2=N/C(=C/c3ccc(OCc4ccc(F)cc4)cc3)C(=O)O2)c1 1114004 WCJOJQRUGQYEFM-LPYMAVHISA-N 403.409 4.758 0 50 HJAA Cc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Br)o4)cc3n2)cc1 1217981 WOMATPVPNAAVMK-UHFFFAOYSA-N 411.259 4.645 0 50 HJAA COc1ccccc1NC(=O)Nc1nnc(-c2ccccc2Br)s1 2339562 ZAFXAIZEAUWSGA-UHFFFAOYSA-N 405.277 4.620 0 50 HJAA CCOc1ccc(CCNC(=S)N[C@H](CC)c2ccc(C)cc2)cc1OCC 2792139 BSZLTSWMCZNQQE-HXUWFJFHSA-N 400.588 4.950 0 50 HJAA Fc1ccccc1COc1ccc(Br)cc1CNCc1ccncc1 4661538 IHIKNWOLLZSPSE-UHFFFAOYSA-N 401.279 4.852 0 50 HJAA O=C(NC12CC3CC(CC(C3)C1)C2)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1 4741279 IXFJRLUTWTWTJR-UHFFFAOYSA-N 422.491 4.667 0 50 HJAA C[C@](Cc1ccc(F)cc1)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 8700684 HGCDIHMFXNGCRG-RUZDIDTESA-N 419.452 4.750 0 50 HJAA Cc1ccc(-c2cc(C(=O)NC[C@@H](c3cccs3)N3CCC(C)CC3)no2)cc1 15859994 PLTQFXCBDMROMH-FQEVSTJZSA-N 409.555 4.915 0 50 HJAA Clc1ccc(CN2CCN(c3ncnc4sc5c(c34)CCC5)CC2)c(Cl)c1 55512622 XNAHJPJAEKCSGK-UHFFFAOYSA-N 419.381 4.809 0 50 HJAA COCCNc1nc(CN2CCCC[C@H]2c2nccs2)nc2ccc(Cl)cc12 64024062 ITOCOHVJWVSHOD-KRWDZBQOSA-N 417.966 4.525 0 50 HJAA CC1=CC(C)(C)N(C(=O)N[C@H](C)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c2cc(C)c(C)cc21 239159608 MLIZIWCWBQOBSO-IPMKNSEASA-N 423.557 4.536 0 50 HJAA COc1cccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@@H](c2ccccc2)N3)c1 239212624 TVGZKZFJFIQNJV-WPFQWDPVSA-N 424.544 6.244 0 50 HJAA CC1=CC(C(F)(F)F)=N[B-](c2ccccc2)(c2ccccc2)N1Cc1cccs1 334157470 AEFCPXUQMNPDKS-UHFFFAOYSA-N 411.281 4.727 0 50 HJAA O=C(O)CN(CCc1cccs1)C(=O)OCC1c2ccccc2-c2ccccc21 380902762 UQMYGAFCSPLEKF-UHFFFAOYSA-N 407.491 4.626 0 50 HJAA COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2)n1-c1ccccc1 906792 AADTWPWZMZZLQE-UHFFFAOYSA-N 416.506 4.674 0 50 HJAA O=C(Oc1ccc2ccccc2c1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 1123931 XDOVVRSHVNJNIN-INIZCTEOSA-N 410.267 4.561 0 50 HJAA CC(C)c1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccccc2F)s1 1131540 NXWJSGCWCQECDS-KRWDZBQOSA-N 421.453 4.657 0 50 HJAA COC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(F)cc1)c1ccccc12 1145246 LXJGPELCIPRVSZ-UHFFFAOYSA-N 413.426 4.621 0 50 HJAA O=C(CSc1nccn1-c1ccc(Cl)cc1)Nc1nc2ccccc2s1 2468303 NFAULXXIZKBKPY-UHFFFAOYSA-N 400.916 4.866 0 50 HJAA COc1ccc(/C=C/C(=O)NCCSCc2c(F)cccc2Cl)cc1OC 2813185 NXOLEQDYWHGCQF-VQHVLOKHSA-N 409.910 4.559 0 50 HJAA Cc1ccc(-c2csc3nnc(SCC(=O)c4ccc5c(c4)OCO5)n23)cc1C 2860472 CTDDWQBAPZGPQY-UHFFFAOYSA-N 423.519 4.778 0 50 HJAA O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc(Br)cc1Cl 2883169 PCAHRAMACOLHJX-UHFFFAOYSA-N 418.143 4.812 0 50 HJAA COc1cc(CNC2CCCCCCC2)ccc1OCC(=O)NCc1ccccc1 5027767 QFNSAUVMGLTVAJ-UHFFFAOYSA-N 410.558 4.593 0 50 HJAA COCc1ccc(C(=O)N2CCC(n3c(C4CCC4)nc4cc(F)ccc43)CC2)o1 11789434 ARWOOXXTMLKSPV-UHFFFAOYSA-N 411.477 4.660 0 50 HJAA O=C(c1cc(COc2ccc3c(c2)CCCC3)on1)N1CCC(c2ccncc2)CC1 12320801 IBBUHAYQKNXTQP-UHFFFAOYSA-N 417.509 4.547 0 50 HJAA CCOC(=O)C[C@@H]1CCCCN1C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1 12432210 ZYIAHCGFJMUYMD-SFHVURJKSA-N 424.472 4.506 0 50 HJAA Cc1ccccc1CN1CCC(CN(C[C@H]2CCCO2)C(=O)c2cccs2)CC1 14965525 UEMPDZOIGSJXBP-JOCHJYFZSA-N 412.599 4.590 0 50 HJAA CN1CCC(N(C)Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CC1 20453004 YMQFTDKESWDUGM-UHFFFAOYSA-N 414.553 4.871 0 50 HJAA O=C1CC[C@@H](CCNCc2cccc(C(F)(F)F)c2)N1C[C@H]1C[C@H]2C=C[C@H]1C21CC1 104346170 FAFKLQXIZQQMFA-RMVXJAJNSA-N 418.503 4.778 0 50 HJAA CCN1c2cc(C(=O)Nc3ccc(SC)cc3)ccc2C(=O)N2CCCCC[C@@H]21 169766508 TVDXMTNWHHWPQV-OAQYLSRUSA-N 409.555 4.843 0 50 HJAA COc1ccc([C@@H](CNC(=O)c2nccc(Cl)c2F)c2c[nH]c3ccccc23)cc1 225428139 DXSWFPOMXPDYGY-QGZVFWFLSA-N 423.875 4.926 0 50 HJAA O=S(=O)(NCc1ncc(C(F)(F)F)cc1Cl)c1cccc(Cl)c1Cl 263639618 AMINXWXPKCRXAU-UHFFFAOYSA-N 419.639 4.539 0 50 HJAA CC(=O)Nc1ccccc1-c1nc(CNC(=O)Cc2cccc3ccccc23)c(C)o1 299755995 BDZAUAWEKOGEKA-UHFFFAOYSA-N 413.477 4.621 0 50 HJAA O=C(NC[C@@H]1Cc2cccc(-c3ccncc3)c2O1)[C@H]1CCCc2c1[nH]c1ccccc21 299767591 IDRRUJVKXKBAHY-CVDCTZTESA-N 423.516 4.770 0 50 HJAA Cc1nn(S(=O)(=O)c2ccc(Br)cc2)c(C)c1Sc1ccccc1 754992 NAJXESDCBYZGKW-UHFFFAOYSA-N 423.357 4.651 0 50 HJAA C[C@H](C(=O)Nc1cc(Cl)ccc1Cl)N1c2cccc3cccc(c23)S1(=O)=O 1063507 ARHIGLXHRQMNNX-LLVKDONJSA-N 421.305 4.683 0 50 HJAA CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(C)cc2C)sc2c1CCCC2 1109975 KVUCRWVVTDBWKH-UHFFFAOYSA-N 416.568 4.547 0 50 HJAA CCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1 2134599 QGYRROFEYYFFJI-UHFFFAOYSA-N 411.310 4.687 0 50 HJAA O=C(CSc1nc(-c2ccncc2)n[nH]1)N1c2ccccc2Sc2ccccc21 2388668 VZKDOBOXZZKYFZ-UHFFFAOYSA-N 417.519 4.788 0 50 HJAA CCn1ccnc1CN1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(OC)c(C)c1 12431169 BLBCFYWEWYYVIL-RUZDIDTESA-N 400.526 4.849 0 50 HJAA CC[C@H](C)NC(=O)c1cc(NC(=O)C(C)C)cc2nc(C)n(Cc3ccccc3)c12 14888248 ZKOUOKYDXPUVHT-INIZCTEOSA-N 406.530 4.516 0 50 HJAA Cn1cc(CNCc2cc3ccc(F)cc3nc2OCCSc2ccccc2)cn1 15068373 YYVGZUCTIHXJBP-UHFFFAOYSA-N 422.529 4.568 0 50 HJAA O=C(Nc1ccccc1-c1ccccc1)N1CCC(CO)(C[C@@H]2CCCCO2)CC1 19787103 AEYLLEJTJFZVHL-NRFANRHFSA-N 408.542 4.919 0 50 HJAA N#Cc1ccccc1Oc1ccc(NC(=O)CC2(C(=O)O)Cc3ccccc3C2)cc1 170619540 ATIVTEAIWRJXRU-UHFFFAOYSA-N 412.445 4.549 0 50 HJAA Cc1ccc(-c2noc(CCCN(C)C3CCN(c4ccccc4)CC3)n2)cc1F 225519394 GGZMHIPXLJVRBR-UHFFFAOYSA-N 408.521 4.718 0 50 HJAA CN1CC[C@H](n2ccnc2-c2cccc(Oc3cccc(C(F)(F)F)c3)c2)C1=O 1857677735 BOLXCAACYYJIMP-SFHVURJKSA-N 401.388 4.764 0 50 HJAA NC(=O)c1c(NC(=O)c2ccccc2CCc2ccccc2)sc2c1CCCC2 645401 IRGZRGVGJHWFAH-UHFFFAOYSA-N 404.535 4.763 0 50 HJAA O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)c1cccs1 716425 ZXCYXXLVYHXFFB-UHFFFAOYSA-N 407.520 4.883 0 50 HJAA Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3Cl)oc2N2CCCC2)cc1 1052942 IXPARVCSVBODQL-UHFFFAOYSA-N 402.903 4.736 0 50 HJAA COc1cc(COc2ccc3c4c(c(=O)oc3c2C)CCCC4)cc(OC)c1OC 1156191 MCQJSDMVDYSSSL-UHFFFAOYSA-N 410.466 4.585 0 50 HJAA biogenic COc1ccc([C@H]2OC(=O)N(Cc3ccc(C)cc3)[C@@]2(O)c2ccc(OC)cc2)cc1 1422852 UKQWUEJMMMZSJK-ILBGXUMGSA-N 419.477 4.551 0 50 HJAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N[C@@H](C)c4ccccc4)c3n2)cc1 2770128 LTQORZGWIQVILO-AWEZNQCLSA-N 422.435 4.834 0 50 HJAA CN(CC1CCN(CCc2ccc(F)cc2)CC1)C(=O)c1cc(-c2ccccc2)on1 11934184 HSTSKRGEKKPZQF-UHFFFAOYSA-N 421.516 4.507 0 50 HJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3ccoc3C)C2)cc1Cl 11997483 GPOODVZHSFLSQP-HNNXBMFYSA-N 404.894 4.521 0 50 HJAA Cc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1 12093854 MKRBVLRGDHJLFH-KRWDZBQOSA-N 407.489 4.887 0 50 HJAA Cc1cc(C)n(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2ccccc2C)n1 12429928 UOTIYDYZFOCXGL-UHFFFAOYSA-N 421.495 4.729 0 50 HJAA CC(=O)NCC[C@H]1CCCCN1Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C 12711751 MJSXQPVPWUAMFL-GOSISDBHSA-N 409.452 4.550 0 50 HJAA O=C(c1ccc(Oc2ccccc2)cc1)[C@H]1CCCN(C(=O)CCc2cccnc2)C1 23506544 YWYHCLMGKYNKRD-QFIPXVFZSA-N 414.505 4.928 0 50 HJAA O=C(CCc1ccccc1)Nc1nc2n(n1)[C@H](c1ccccc1)C=C(c1ccccc1)N2 101087553 IXEXMCXSNPAMOV-QHCPKHFHSA-N 421.504 4.905 0 50 HJAA CC(C)=C1[C@H]2CC[C@H]1[C@H]1C(=O)N(c3nc(-c4ccc(CC(C)C)cc4)cs3)C(=O)[C@H]21 239121042 JESHWTBYGPEYMA-MCEIDBOGSA-N 420.578 5.490 0 50 HJAA Cc1ccc(NC(=O)[C@H](Oc2ccccc2)c2ccccc2)cc1O[C@@H](C)C(=O)O 1875257447 IMQOEUFTTXEJEQ-HTAPYJJXSA-N 405.450 4.606 0 50 HJAA O=C(CCc1ccc(-c2ccccc2F)o1)Nc1ccc(OCCn2ccnc2)cc1 2325723486 MOHVBYOGKUVARX-UHFFFAOYSA-N 419.456 4.933 0 50 HJAA COc1cc(C)ccc1C(=O)COC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1 2325729660 RNDJFWMDKNTKLU-JXMROGBWSA-N 421.424 4.769 0 50 HJAA CC(=O)c1ccc(O[C@@H](NC(=O)c2cccc(C)c2)C(Cl)(Cl)Cl)cc1 1182003 AEBOQJVYJAQGOS-QGZVFWFLSA-N 400.689 4.703 0 50 HJAA O=C(NCc1ccco1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2 1214212 WOKCNPRIFLWRNQ-ZBFHGGJFSA-N 424.810 4.720 0 50 HJAA COc1ccc([C@H]2[C@H](Oc3ccccc3C)C(=O)N2Cc2ccc(F)cc2)cc1OC 1444363 BIZKXKSWGKZWSD-ZEQRLZLVSA-N 421.468 4.682 0 50 HJAA COc1cc(NC(=O)c2ccc(COc3cc(C)ccc3C)o2)c(C(C)=O)cc1OC 2763856 ZOVCHFBDSGOLJD-UHFFFAOYSA-N 423.465 4.948 0 50 HJAA COc1ccc(NC(=O)c2ccccc2NC(=O)COc2ccc(Cl)cc2)cc1 2879033 JDJLZQZHDKSYGD-UHFFFAOYSA-N 410.857 4.618 0 50 HJAA CC(=O)c1cccc(NC(=O)Nc2sc3nc4n(c(=O)c3c2C)CC[C@H](C)CC4)c1 8605174 UPSHBVYIJAARLC-GFCCVEGCSA-N 424.526 4.585 0 50 HJAA c1cncc(CN(Cc2cccc3nonc23)C[C@@H]2CCCN(C3CCCCC3)C2)c1 12443369 ZEEGFTAXBWFINP-NRFANRHFSA-N 419.573 4.665 0 50 HJAA CCOc1ccc(CN(CC2CCN(C3CCCC3)CC2)C[C@H]2CCCO2)cc1 12458835 SETZZWDVIVRBLZ-RUZDIDTESA-N 400.607 4.721 0 50 HJAA O=C(N(Cc1ccccc1)c1ccccc1)C12C[C@@H]3C[C@H](C1)CC(n1cncn1)(C3)C2 13882270 DNYUJLWTCIEYGH-PJYWLYPCSA-N 412.537 4.807 0 50 HJAA COc1ccc(CN(C(=O)c2ccc(C)cc2)C2CC2)cc1OCCc1ccccn1 14974577 WCHOAFRQRAXZAE-UHFFFAOYSA-N 416.521 4.825 0 50 HJAA O=C(Oc1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1)c1ccc(Cl)cc1Cl 18148875 UGPUGCYQKSZANE-HZPDHXFCSA-N 416.260 4.668 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3C)cc2CNCC[C@@H]2CCCN2C)cc1F 19301056 XWPINEBSCGDCQZ-NRFANRHFSA-N 422.548 4.569 0 50 HJAA Cc1ccn2c(CNCc3cccc(Cl)c3)c(C(=O)N3CCCCCC3)nc2c1 55225482 BLZCIFLRDBUPRO-UHFFFAOYSA-N 410.949 4.602 0 50 HJAA CC(C)(C)OC(=O)N(CC(=O)c1ccc2c(c1)COC(C)(C)O2)C(=O)OC(C)(C)C 114855419 HMLHNVLIQQGYRO-UHFFFAOYSA-N 421.490 4.687 0 50 HJAA Cc1noc(C[C@@H](NC(=O)c2cccc(Br)c2Cl)c2ccccc2)n1 225442103 SOYHVCHIDAXOAL-OAHLLOKOSA-N 420.694 4.508 0 50 HJAA O=C(c1cc2ccccc2n1Cc1ccccc1)N1CCC[C@@H]1[C@@H]1CCCC[C@@H]1O 252536319 IDTHMDWBUCJNHP-PWWKTKHKSA-N 402.538 4.845 0 50 HJAA Cc1c(O)c(Br)c(Br)c(Br)c1Br 608306 GGIDUULRWQOXLR-UHFFFAOYSA-N 423.724 4.751 0 50 HJAA CCc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)cc1 1068483 SEIPICAVPAPJPW-UHFFFAOYSA-N 409.536 4.690 0 50 HJAA COc1ccc(CC(=O)N[C@@H](c2ccccc2)c2ccc(Br)cc2)cc1 1071933 UENBYBOBQKXKCA-QFIPXVFZSA-N 410.311 4.906 0 50 HJAA Cc1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-c1ccc(Cl)cc1 1143906 GTVWDMNCVIBEAY-UHFFFAOYSA-N 411.289 4.752 0 50 HJAA CCN(CC)CCC[C@H](C)Nc1nc(C)cc(Nc2ccc3nc(C)cc(N)c3c2)n1 1608585 DEFBCZWQLILOJF-INIZCTEOSA-N 421.593 4.890 0 50 HJAA in-vitro CCc1ccccc1NC(=O)Cn1nc(-c2cc(C)ccc2C)c2c(c1=O)CCCC2 6767397 TWMJZDSNWVJOBQ-UHFFFAOYSA-N 415.537 4.607 0 50 HJAA Cc1csc(SCC(=O)N[C@@H]2CCCc3c2cnn3-c2cccc(C)c2C)n1 11700716 QTDYUJPFPWWDRR-QGZVFWFLSA-N 412.584 4.540 0 50 HJAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN([C@H](C)CC2(C)CC2)CC1 11878594 QIXOFKQARFUORS-QGZVFWFLSA-N 411.550 4.751 0 50 HJAA Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)C1CCN(Cc2ccccc2F)CC1 44855393 GRAIGSBPXBXCOM-QFIPXVFZSA-N 410.533 4.765 0 50 HJAA Cc1oc(-c2ccccc2Cl)nc1CN(Cc1ccccc1)C[C@@H]1CCC(=O)N1 55036224 BWSXBXJPUSBACX-SFHVURJKSA-N 409.917 4.584 0 50 HJAA O=c1c(Cc2ccc(F)cc2)nc2c(CC3CCCC3)[nH]c(-c3ccc(O)cc3)cn1-2 100544062 OLXXULUJSSTXSP-UHFFFAOYSA-N 417.484 4.834 0 50 HJAA CCN1CCC[C@]2(CCCN(C(=O)c3ccc(Oc4ccc(OC)cc4)cc3)C2)C1 952980785 RWYKEZQBEROWIU-VWLOTQADSA-N 408.542 4.826 0 50 HJAA Cc1[nH]c2ccc(Br)cc2c1Cc1nc(-c2cncc(Cl)c2)no1 1775987016 ZKJUMFXYRIQIJC-UHFFFAOYSA-N 403.667 4.928 0 50 HJAA CCc1cnoc1C(=O)N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl 2325825543 UPDZJHQBIQNFDN-IBGZPJMESA-N 417.292 4.998 0 50 HJAA CCOC(=O)c1cc(C(=O)c2ccc(OC)c(OC)c2)n2ccc3ccccc3c12 633225 XUJCAQWAQJWMKX-UHFFFAOYSA-N 403.434 4.517 0 50 HJAA O=Cc1cn(-c2ccc(Br)cc2)nc1-c1ccc(Br)cc1 732147 NHZNBDWVFFDKNQ-UHFFFAOYSA-N 406.077 4.877 0 50 HJAA Cc1c(C(=O)Nc2ccccc2)sc2ncn(Cc3ccccc3Cl)c(=O)c12 955586 OMUVKNVMJIWLEJ-UHFFFAOYSA-N 409.898 4.720 0 50 HJAA O=C(c1ccc(C(=O)N2CC[C@@H](c3ccccc3)C2)cc1)N1CC[C@@H](c2ccccc2)C1 1118980 YTUFKZZYOYOVLX-CLJLJLNGSA-N 424.544 4.946 0 50 HJAA Cc1ccc(Oc2ccc(NC(=O)[C@@H](C)N3C(=O)c4ccccc4C3=O)cc2)cc1C 1147390 VARZOIOLXCKLFW-QGZVFWFLSA-N 414.461 4.719 0 50 HJAA O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)c1ccccc1Br 1169192 BHBHBAIARKIRLX-UHFFFAOYSA-N 418.341 4.699 0 50 HJAA Cc1cccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1 4208804 NJXPSSISZLAXRE-HSZRJFAPSA-N 401.462 4.529 0 50 HJAA in-vitro CCCC(=O)N[C@H](c1ccc(OC)c(OC)c1)c1c(OC(C)=O)ccc2ccccc12 5059966 GQYBHWJNWVTECO-RUZDIDTESA-N 421.493 4.788 0 50 HJAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(C(=O)c2ccccc2C)C1 11816523 AKAAUBGFJQNVHF-KRWDZBQOSA-N 414.933 4.928 0 50 HJAA COc1cc(Cl)cc(CN[C@H](C)c2cnn(-c3cccc(F)c3)c2C)c1OC 11873015 GBIHUJHOJDALRI-CYBMUJFWSA-N 403.885 4.841 0 50 HJAA CN(Cc1ccco1)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2 11880118 HGQUMUVNJZQFDT-UHFFFAOYSA-N 401.466 4.552 0 50 HJAA CCOc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2snnc2C)cc1 11934280 MKMHXAPCLQXYDR-NRFANRHFSA-N 418.522 4.514 0 50 HJAA Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4cccs4)cc3N2)cc1 13810102 RJQUSHOXJSCGPG-NVXWUHKLSA-N 420.460 4.843 0 50 HJAA CC(=O)c1cccc(NC(=O)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)c1 17083334 KPFIEVMKTHUQHG-UHFFFAOYSA-N 406.313 4.546 0 50 HJAA COc1ccc(-n2cc(CN[C@@H](C)c3ccncn3)c(-c3ccccc3Cl)n2)cc1 55061041 NKUFAQWKZFXOJD-INIZCTEOSA-N 419.916 4.842 0 50 HJAA COc1ccc(CCN2CCN(c3ccccc3SC(C)C)CC2)cc1OC 96026751 DIKKZYRVMVHGHB-UHFFFAOYSA-N 400.588 4.569 0 50 HJAA Cc1cccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccc(Cl)cc4)[C@H]3c3cccs3)C2=O)c1 136119366 FNZHQOGUUKMVSU-SLFFLAALSA-N 424.909 4.761 0 50 HJAA Cc1ccc2nc(-c3ccc(N4C(=O)C[C@H](N5CCC[C@@H](C)C5)C4=O)cc3)sc2c1 169304709 KZHWHWUVOWMIFU-UZLBHIALSA-N 419.550 4.636 0 50 HJAA CSC1=NC2(CCN(C(=O)Nc3ccc(C)c(C)c3)CC2)N=C1c1ccccc1 263617662 OXQGPBXTNMZSGK-UHFFFAOYSA-N 406.555 4.892 0 50 HJAA CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 408719176 JPAMMQNJKVETRA-MRXNPFEDSA-N 411.310 4.609 0 50 HJAA CO[C@@H]1CCC[C@]12CCCN(C(=O)c1cc(-c3cccnc3)nc3ccccc13)C2 1704340058 FIJNDLHTPFLPTH-ILBGXUMGSA-N 401.510 4.718 0 50 HJAA O=C(C[C@@H]1CSc2ccccc2NC1=O)Nc1n[nH]c(C2CC2)c1-c1ccccc1 2325840164 RMVJLCTWEIPLQA-MRXNPFEDSA-N 418.522 4.643 0 50 HJAA COc1ccc(C(=O)NC(=S)Nc2nc(-c3cc(C)ccc3C)c(C)s2)cc1 654463 PMYNHHXUUPZUEB-UHFFFAOYSA-N 411.552 4.871 0 50 HJAA O=C(CSc1ccc(Cl)cc1)Nc1ccccc1C(=O)NCc1ccco1 1144120 FRWKGTYFINCYKY-UHFFFAOYSA-N 400.887 4.594 0 50 HJAA C[C@H]1Cc2ccccc2N1C(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 2778159 GMWXGWSZLSJLKZ-LBPRGKRZSA-N 412.371 4.600 0 50 HJAA Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc(-c2ccc(F)cc2)on1 4880475 QSHXYNOHWTWOFX-UHFFFAOYSA-N 408.408 4.734 0 50 HJAA Cc1nc(CC(=O)N[C@H]2CCCc3c2cnn3-c2ccc(C(C)(C)C)cc2)cs1 11842243 DDQVNRRCTGQZPR-FQEVSTJZSA-N 408.571 4.671 0 50 HJAA O=C(c1cn[nH]c1)N1CCc2c([nH]c3ccccc23)[C@H]1c1cccc(C(F)(F)F)c1 11950951 DVTRTGKKOCXVIK-HXUWFJFHSA-N 410.399 4.698 0 50 HJAA COc1ccc(CN2CC[C@@H](N3CCC(Cc4ccccc4)CC3)CCC2=O)cc1 12218644 KZBTVULLYDHESA-DEOSSOPVSA-N 406.570 4.531 0 50 HJAA CCOC(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)Nc2ccccc2SC)C1 12441249 ICJLJOXDLKVCMV-HSZRJFAPSA-N 412.555 4.828 0 50 HJAA Cc1cc2cc(C(=O)N3CCC[C@@H](CNC(=O)c4ccccc4Cl)C3)ccc2o1 12455063 HFJIDADNDCHRHQ-INIZCTEOSA-N 410.901 4.677 0 50 HJAA CCC(CC)C(=O)N1CCOc2c(cc(-c3ccc(OC)c(OC)c3)cc2OC)C1 14885092 NFPUEXJTRGRZQF-UHFFFAOYSA-N 413.514 4.537 0 50 HJAA Cc1noc(C)c1C(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3ccc(F)cc3)c2)C1 15066411 FRKSQBNRFDUTNV-IBGZPJMESA-N 421.472 4.588 0 50 HJAA CCc1nc(C)c([C@@H](C)N(C)S(=O)(=O)CCc2ccc(C(F)(F)F)cc2)s1 225835077 ZWIONUVMQKQHTR-CYBMUJFWSA-N 420.522 4.598 0 50 HJAA CC1(C)[C@H]2CC[C@@]1(C)[C@@H](n1c(=O)n3n(c1=O)[C@H]1C4=C[C@H]3[C@H]3C(=C[C@H]31)CCCCCC4)C2 248330683 FYSSUZWVUGQKLY-BWMBPSAQSA-N 421.585 4.761 0 50 HJAA COc1ccccc1C[C@@H](C)N(Cc1ccccc1)C(=O)C1CCC(C(=O)O)CC1 435712460 BPUJDKXGIIZOFM-KMFTYDHNSA-N 409.526 4.546 0 50 HJAA CC[C@@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)c1cc(Cl)nc(Cl)c1 764350673 OUJRSFBDLZKQMY-CYBMUJFWSA-N 408.329 4.885 0 50 HJAA C[C@H]1CC[C@@H](c2ccccc2)N(S(=O)(=O)c2cccc(OC(F)(F)F)c2F)C1 1309485856 OQBOPMWNZIEUDG-ZFWWWQNUSA-N 417.424 4.886 0 50 HJAA O=C(Oc1ccc2oc3ccccc3c2c1)[C@H]1CCCCN1C(=O)c1cccnc1 1875253702 YPUXZUILORZGSP-HXUWFJFHSA-N 400.434 4.581 0 50 HJAA Cc1csc(N2CCC[C@H](C(=O)N[C@H](C)c3ccc(-c4ccncc4)cc3)C2)n1 1875261469 WJFBVYYEBOEYIV-UTKZUKDTSA-N 406.555 4.607 0 50 HJAA C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)NC[C@@H]1C(F)(F)C12CCOCC2 1875352072 SJDZJOVUPTVQIK-UTKZUKDTSA-N 414.496 4.646 0 50 HJAA O=C(N[C@@H](Cc1ccccc1)C(F)(F)F)N[C@H](Cc1ccccc1)C(F)(F)F 2325816859 GNGBQSVWKYBUEX-IYBDPMFKSA-N 404.354 4.633 0 50 HJAA CC1(C)C(=O)Nc2ccc(C(=O)Nc3nc4ccccc4n3-c3ccccc3F)cc21 2325841546 ZJTIXVRFSAXDDH-UHFFFAOYSA-N 414.440 4.647 0 50 HJAA Cc1ccc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1C 840649 BGYHDVNKZWWLJK-UHFFFAOYSA-N 424.522 4.500 0 50 HJAA O=C(CSCc1ccccc1Cl)Nc1ccc(I)cc1 1219793 YVASFRPEEBLREV-UHFFFAOYSA-N 417.699 4.817 0 50 HJAA COC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)sc2c1CCCCC2 2081527 AVRWEULSKHQETA-UHFFFAOYSA-N 419.371 4.751 0 50 HJAA CS(=O)(=O)c1ccc2nc(NC(=O)c3sc4ccccc4c3Cl)sc2c1 2740509 MPSDKENFQCNMTK-UHFFFAOYSA-N 422.940 4.820 0 50 HJAA C[C@H]1CCCCN1C(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 2756283 JKFIGGBJMFCNAK-ZDUSSCGKSA-N 414.431 4.528 0 50 HJAA Cc1ccc(Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3C(=O)O)cc2)cc1C 3158320 QYHDVWHAJOAKBA-UHFFFAOYSA-N 406.394 4.954 0 50 HJAA CCOC(=O)c1ccc(NC(=O)Nc2c(C)nn(Cc3ccccc3F)c2C)cc1 17088465 VFWRVUXFEGTKOW-UHFFFAOYSA-N 410.449 4.508 0 50 HJAA C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3CC4(CC[C@@]3(C)[C@@]1(Br)C(=O)C2)OCCO4 25545714 LDUIALZUIXGSBK-VXLMUOIBSA-N 411.380 4.859 0 50 HJAA COc1cc(Cl)c(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1Cl 225539101 OBLOHEDFYISLOG-UHFFFAOYSA-N 414.354 4.645 0 50 HJAA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1c1ccc(Oc2ccc3ccccc3c2)cc1 239184760 QXMLLPPWQYFRSJ-WUYMVFMYSA-N 407.469 5.190 0 50 HJAA Cc1cc(C(=O)Nc2cc(N3CCNC3=O)ccc2F)sc1-c1ccc(F)cc1 242048171 VTKWFYQAMIUVOH-UHFFFAOYSA-N 413.449 4.784 0 50 HJAA COc1ccc([C@@H]2Cn3nc(-c4nc(-c5ccc(Cl)cc5)no4)cc3CO2)cc1 263616979 LLCHADNRZKQCBR-IBGZPJMESA-N 408.845 4.534 0 50 HJAA Cn1c(Cc2cccs2)nc2cc(C(=O)N3CC(C)(C)[C@H]3c3ccncc3)ccc21 476768233 RJEZUQPLTINJFO-JOCHJYFZSA-N 416.550 4.844 0 50 HJAA Cn1cc(Oc2ccc(NC(=O)Nc3cnn(Cc4ccc(Cl)cc4)c3)cc2)cn1 1875336963 LRLLCDDPOYGEMW-UHFFFAOYSA-N 422.876 4.755 0 50 HJAA Cc1cc(Cl)c(C)c(S(=O)(=O)NCC2C3CC4CC(C3)CC2C4)c1Cl 1875356818 SSCZYMBSECERHR-UHFFFAOYSA-N 402.387 4.961 0 50 HJAA CCOC(=O)[C@@]1(CC)C[C@](C)(c2csc(Nc3ccccc3Cl)n2)OC1=O 819875 HKWSHDBAKRETSE-RTBURBONSA-N 408.907 4.662 0 50 HJAA COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)o2)cc1 1130363 LBUGOLTYMBSPAL-UHFFFAOYSA-N 410.282 4.783 0 50 HJAA Cc1ccc(-n2c3c(cc(C(=O)Nc4ccccc4F)c2=O)C(=O)CC(C)(C)C3)cc1 1140320 GULPAVPGFDMQFW-UHFFFAOYSA-N 418.468 4.692 0 50 HJAA O=C(Nc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1)c1cccc(Cl)c1 1172769 QCWQFSHURWIHCT-UHFFFAOYSA-N 408.841 4.616 0 50 HJAA CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)c(Cl)c2)N2C(=O)CCSC2=N1 1182286 VMKONLATBPCXNZ-INIZCTEOSA-N 413.326 4.595 0 50 HJAA O=c1c2ccccc2ncn1CCCCOc1ccc(OCc2ccccc2)cc1 3003337 MOJBTOMTMWSRHV-UHFFFAOYSA-N 400.478 4.835 0 50 HJAA COc1ccc(NC(=O)N2CCC[C@@H](C(=O)c3cccc(C(F)(F)F)c3)C2)cc1 12443249 OCUXPELBUFUTIJ-OAHLLOKOSA-N 406.404 4.841 0 50 HJAA CSc1ncccc1C(=O)N1CCC[C@@H](c2nc(C)ncc2Cc2ccccc2)C1 14961183 IIFPLXDQDNKNTB-LJQANCHMSA-N 418.566 4.513 0 50 HJAA CCOc1ccc(CN2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1 19789214 RKGQLERTFOTWCR-UHFFFAOYSA-N 400.522 4.710 0 50 HJAA O=c1c2cnc3nc(C4CCCCC4)nn3c2ccn1-c1cc(Cl)ccc1Cl 71385432 DULIAMDSCQLTGD-UHFFFAOYSA-N 414.296 4.783 0 50 HJAA O=S(=O)(c1ccccc1)n1cc(-c2nc(Cl)ncc2Cl)c2ccccc21 85223789 ZSDGZYGEBQECGY-UHFFFAOYSA-N 404.278 4.642 0 50 HJAA in-vitro O=C1S/C(=C\c2ccccc2OCc2ccccc2)C(=O)N1CN1CCCCC1 211077590 DUNFUOMDAOFZIL-QNGOZBTKSA-N 408.523 4.745 0 50 HJAA CC[C@@H](C(=O)NCc1coc(-c2ccccc2)n1)n1cc(C(C)=O)c2ccccc21 822668415 TXZYFKXCQXQCCA-NRFANRHFSA-N 401.466 4.766 0 50 HJAA CN(CC1CCN(Cc2ccccc2)CC1)C(=O)Cc1ccccc1C(F)(F)F 952978772 RUTZQKQBUJMXNA-UHFFFAOYSA-N 404.476 4.619 0 50 HJAA Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)N[C@H]3CCC[C@@H](c4ccccc4)C3)C2)c1 1459860714 XSZINGRVYIGMDO-CUYJMHBOSA-N 418.581 4.998 0 50 HJAA O=C(/C=C/c1ccc(OCc2cccnc2)cc1)N[C@H]1C[C@H](c2cccc(F)c2)C1 2325748277 ZBJDHMZVIJKGGX-WKRWQBSQSA-N 402.469 4.875 0 50 HJAA O=C(Nc1ccc2c(c1)C[C@@H](O)C2)c1cc(-c2cccs2)nc2onc(C3CC3)c12 2325750138 LGLZZZXUHZWMIZ-INIZCTEOSA-N 417.490 4.541 0 50 HJAA Cc1ccccc1OCC(=O)Oc1cccc(OC(=O)COc2ccccc2C)c1C 851651 UHAHQMZINMSDAG-UHFFFAOYSA-N 420.461 4.581 0 50 HJAA CC(=O)c1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(C(C)=O)c3)c2)c1 1234963 AJEVNHOICJKLCB-UHFFFAOYSA-N 400.434 4.596 0 50 HJAA COc1ccccc1[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 2585867 JMHQFXYSVGDAGJ-QFIPXVFZSA-N 417.461 4.750 0 50 HJAA in-vitro Ic1ccsc1-c1sccc1I 4099300 JFSDWYZDRNATGQ-UHFFFAOYSA-N 418.062 4.686 0 50 HJAA CCCC(=O)Nc1ccc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)cc1 5046901 SHSTVIIEFZMILE-UHFFFAOYSA-N 414.502 4.874 0 50 HJAA CCOc1ccc(NC(=O)c2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 5673590 GCUGIUVOHOJOAU-UHFFFAOYSA-N 415.898 4.824 0 50 HJAA COc1ccc(CN2C(=O)CC[C@@H]3CN(C/C(C)=C/c4ccccc4)CC[C@@H]32)cc1 11982853 WIKFEKCZVBGJNY-KFYHQIPESA-N 404.554 4.612 0 50 HJAA Cc1nc(CC(=O)N(Cc2ccncc2)Cc2ccc(OCC(C)C)cc2)cs1 11997295 KBRZNSWUGOHIRB-UHFFFAOYSA-N 409.555 4.653 0 50 HJAA COCc1nn2c(C(F)(F)F)cc(-c3cccnc3)nc2c1-c1ccc(OC)cc1 12862134 DUGHWZOXCXAVSS-UHFFFAOYSA-N 414.387 4.632 0 50 HJAA CCOC(=O)C[C@H]1CCCCN1Cc1nc(C(c2ccccc2)c2ccccc2)no1 15063722 QHJKGQZTSPHJHH-OAQYLSRUSA-N 419.525 4.558 0 50 HJAA CCCCn1cnc2sc3c(c2c1=O)CC[C@H](NCc1ccccc1Cl)C3 19838367 GVBAHJNFBNGFPO-HNNXBMFYSA-N 401.963 4.559 0 50 HJAA O=c1c2cc(N3CCC(C(F)(F)F)CC3)ccc2nc(O)n1-c1ccc(Cl)cc1 263639665 CMJFSKYCVXJKAN-UHFFFAOYSA-N 423.822 4.523 0 50 HJAA Clc1cccc(N2CCN(Cc3cccc(OCC[C@H]4CCCCN4)c3)CC2)c1 299782801 UGUXSEVGPMEGML-JOCHJYFZSA-N 413.993 4.573 0 50 HJAA O=C(Cc1ccc(NCc2ccc(-c3ccncc3)cc2F)cc1)N1CCSCC1 443799370 JGHOZEHVBSJHJL-UHFFFAOYSA-N 421.541 4.618 0 50 HJAA Cn1c(C(=O)N(CCOc2ccccc2)C[C@H]2CCCO2)cc2c(Cl)cccc21 952980638 AHKORDTWTLZBLD-GOSISDBHSA-N 412.917 4.532 0 50 HJAA CCCOc1ccc2c(c1)C[C@@H](C)N(C(=O)c1cc(NC(N)=O)ccc1Cl)[C@@H]2C 1875362680 OVRULYIXAMHIKG-ZIAGYGMSSA-N 415.921 4.767 0 50 HJAA CCCOC[C@@H](Cc1cccc(Br)c1)Nc1ncnc2ccc(O)cc12 2325840305 WZPZTFUQCMRWJK-MRXNPFEDSA-N 416.319 4.548 0 50 HJAA CC(C)[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1C(=O)c2ccccc2C1=O 944970 DADFXADPBVBVRD-INIZCTEOSA-N 424.806 4.618 0 50 HJAA CC1=C(C(=O)Nc2ccc(C)c(C)c2)[C@@H](c2ccc(OC3CCCC3)cc2)NC(=O)N1 1126795 OOKYJZVBFLFBNV-HSZRJFAPSA-N 419.525 4.891 0 50 HJAA O=c1c2ccccc2nc(SCc2cc(F)cc3c2OCOC3)n1C1CCCC1 1128652 VGRKZTPNTJVRLW-UHFFFAOYSA-N 412.486 4.810 0 50 HJAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1cccc(C)c1 1145348 BUJGPEGWABUISK-UHFFFAOYSA-N 400.935 4.966 0 50 HJAA O=C(Nc1sc2c(c1C(=O)NCCc1ccccc1)CCCC2)c1ccccc1F 1212955 GVFJELFDRIVCKJ-UHFFFAOYSA-N 422.525 4.991 0 50 HJAA CCCSc1nnc2c(n1)O[C@H](c1ccc(Br)o1)Nc1ccccc1-2 2187933 AKRUFJWGHLBTKA-OAHLLOKOSA-N 419.304 4.899 0 50 HJAA CCOc1ccccc1OCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 2835345 KFLHLHNMHGYTGK-UHFFFAOYSA-N 409.869 4.987 0 50 HJAA Ic1ccc2[nH]c3ccc(I)cc3c2c1 6142399 PECAOKZHORDWAI-UHFFFAOYSA-N 419.003 4.530 0 50 HJAA biogenic COc1cc(C)ccc1OCc1cc(C(=O)N[C@@H](C)c2ccc(Cl)cc2)no1 11764692 HAICRTQVPMMNKX-AWEZNQCLSA-N 400.862 4.715 0 50 HJAA Cc1nnc(-c2cccc(NC(=O)[C@@H]3CCCCN3C(=O)CC3=CCCCC3)c2)s1 12577051 AQXFBQZGIILCSD-FQEVSTJZSA-N 424.570 4.724 0 50 HJAA O=C(NCc1n[nH]c2c1CCCCC2)c1ccc2oc(CCc3ccccc3)nc2c1 15079109 GISNCGXIWCGXJX-UHFFFAOYSA-N 414.509 4.535 0 50 HJAA Cc1cc(C)n(Cc2ccc(C(=O)N(C)Cc3ccccc3C(F)(F)F)cc2)n1 61374268 SLNGBURPNSVNNL-UHFFFAOYSA-N 401.432 4.839 0 50 HJAA O=C(c1ccco1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1cnc2ccccc2n1 225504856 SQCZRJHQFYTOOH-HXUWFJFHSA-N 402.841 4.868 0 50 HJAA Cc1ccccc1[C@H](NC(=O)C(=O)Nc1cnc(C(C)(C)C)nc1)[C@@H]1CCC[C@@H](C)C1 229816475 QESMUMSYLVWZFD-HGHGUNKESA-N 422.573 4.705 0 50 HJAA COc1ccc(C2=NN3[C@@H](C2)c2cc(OC)ccc2O[C@H]3c2ccc(Cl)cc2)cc1 239306237 GPKWDRMEUXTLNI-UPVQGACJSA-N 420.896 5.600 0 50 HJAA Cc1csc(-c2cccc(NC(=O)N[C@H](C)c3cccc(N4CCOC4=O)c3)c2)n1 2325703912 MKRUVGLAOKIADR-OAHLLOKOSA-N 422.510 4.958 0 50 HJAA COc1ccc(CCN2C(=O)CS[C@H]2c2ccc(Cl)cc2Cl)cc1OC 859242 IWNYNHXLFFCWHG-IBGZPJMESA-N 412.338 4.827 0 50 HJAA Cc1ccc(NC(=O)[C@@H](CC(C)C)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1 1177573 BWNGLSGMNSOKSI-GOSISDBHSA-N 419.308 4.951 0 50 HJAA O=C(CSc1nnc(-c2ccccn2)n1-c1ccccc1)c1ccc(Cl)cc1 2865783 NGWPHTKQFBSSPN-UHFFFAOYSA-N 406.898 4.958 0 50 HJAA O=C(NC(=S)Nc1ccc2c3c(cccc13)CC2)c1cccc(Br)c1 2978727 RWZUDSBCUVKMAF-UHFFFAOYSA-N 411.324 4.828 0 50 HJAA COc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2ccc(Cl)cc2)o1 3017336 NAPFIVHAHMRXCA-UHFFFAOYSA-N 424.309 4.707 0 50 HJAA Cc1c(C(=O)NCc2ccccn2)sc2ncnc(N[C@@H](C)c3cccs3)c12 12217319 HFYUVWIYBJHTMX-ZDUSSCGKSA-N 409.540 4.559 0 50 HJAA COc1ccc(/C=C/CN(C)C[C@H]2CCCN(CCc3ccccc3OC)C2)cc1 14949387 WECOUGNCMQPXNM-AVAOGFIGSA-N 408.586 4.604 0 50 HJAA CCn1c2ccccc2c2cc(CN3CCN(C(=O)c4ccc(F)cc4)CC3)ccc21 19773555 XZKRPZKTRVPVPH-UHFFFAOYSA-N 415.512 4.912 0 50 HJAA CCn1ccnc1CN1CCc2c([nH]c3ccccc23)[C@H]1c1cccc(OC)c1OC 20682829 MHGOVFPAHFZMSW-XMMPIXPASA-N 416.525 4.549 0 50 HJAA Cc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3[nH]c4c(C)cccc4c3C)C2)o1 23191401 KZJYLFQZCKMJIP-HXUWFJFHSA-N 407.558 4.995 0 50 HJAA COCc1nn2c(ncc3c(=O)n([C@H]4CCCC[C@H]4C)ccc32)c1-c1ccccc1 40396420 RNTKTLZNRUKPPH-UZLBHIALSA-N 402.498 4.609 0 50 HJAA COc1cc(CN(C)C[C@@H]2CCCN(CCc3ccc(F)cc3)C2)c(Cl)cc1O 55053421 LXLBVYFWVQXTJA-SFHVURJKSA-N 420.956 4.580 0 50 HJAA Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(Br)cc2)cc1 239433453 XSGYHOUEGCHLDK-GMAHTHKFSA-N 419.322 6.000 0 50 HJAA CCN(C(=O)c1csc2c1CCN(Cc1c(C)noc1C)C2)C1CCCCC1 426563160 DWLYYNSPGPZVFB-UHFFFAOYSA-N 401.576 4.706 0 50 HJAA C[C@H](Oc1ccc2ccccc2c1)C(=O)N1CCC([C@H]2C(=O)Nc3ccccc32)CC1 472016487 FDTOGPVEFIEJLP-BXKMTCNYSA-N 414.505 4.582 0 50 HJAA COc1ccc([C@@H](NC(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)C(C)C)cc1OC 886025264 GZMDRBGQSILGDJ-KNQAVFIVSA-N 422.529 4.824 0 50 HJAA COc1ccc(Cl)cc1NS(=O)(=O)c1cc(Br)c(C)cc1C 1775967674 DQWRAVTYJBOMBY-UHFFFAOYSA-N 404.713 4.529 0 50 HJAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2)cc1Br 1173998 MNVKSMPCHNVLJI-UHFFFAOYSA-N 413.724 4.628 0 50 HJAA Cc1ccccc1C(=O)Oc1ccc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cc1 2819162 IFTISZWGFWCVER-KGENOOAVSA-N 401.393 4.698 0 50 HJAA O=C1c2ccccc2-c2nn(-c3ccccc3)c(=O)c3ccc(N4CCCCCC4)c1c23 2956479 HIVIYAXHVGCLPA-UHFFFAOYSA-N 421.500 4.978 0 50 HJAA CCOc1ccccc1Nc1nc(-c2cc(OC)ccc2OC)c(CC(=O)O)s1 4706940 WBNVSINYAAIWFU-UHFFFAOYSA-N 414.483 4.597 0 50 HJAA Cc1cc(N2CCC[C@@H](CCC(=O)N(C)CCc3ccccn3)C2)c2ccccc2n1 11820617 AIPCLSAITZOSMR-NRFANRHFSA-N 416.569 4.636 0 50 HJAA O=C(c1ccco1)N(Cc1ccc(OCc2cccc(F)c2)cc1)C[C@@H]1CCCO1 12333913 FCBAEVRJGODDMF-QFIPXVFZSA-N 409.457 4.819 0 50 HJAA O=C(c1ccncc1)N(Cc1ccc(OCc2cccc(F)c2)cc1)C[C@H]1CCCO1 12453530 NXWCMSKJZRSVRZ-XMMPIXPASA-N 420.484 4.621 0 50 HJAA C[C@H](CC(F)(F)F)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1 14967109 IGKOOWGHTRLYHH-QGZVFWFLSA-N 422.495 4.822 0 50 HJAA O=C(c1cn(Cc2cccc3ccccc23)nn1)N1CC[C@@H](c2cccc(Cl)c2)C1 15074676 DMDZXQOTJOAADR-LJQANCHMSA-N 416.912 4.763 0 50 HJAA Fc1ccc(N2CCN([C@H]3CCCN(Cc4ccc(C(F)(F)F)cc4)C3)CC2)cc1 19939175 IFZKVZLZADETFW-QFIPXVFZSA-N 421.482 4.631 0 50 HJAA C[C@@H]1CCCCN1C(=O)c1cc(-c2csc3ccccc23)cc(-n2cnnn2)c1 20271138 PFDCOPLUFAQXSE-OAHLLOKOSA-N 403.511 4.559 0 50 HJAA CSc1ccc(-c2nc(CN3CCN(c4cc(C)nc(C)c4)CC3)c(C)o2)cc1 55108116 UDPFQDKMLQQNBI-UHFFFAOYSA-N 408.571 4.706 0 50 HJAA Cc1cc(C)cc(C(=O)N2CCCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)CC2)c1 169764815 SFLZXEXCCYNLAM-UHFFFAOYSA-N 408.933 4.699 0 50 HJAA Cc1cc(O)cc(=O)n1CC(=O)Nc1ccccc1-c1ccc(-c2ccccc2)cc1 470394534 SODOSMOUBHQHOZ-UHFFFAOYSA-N 410.473 4.835 0 50 HJAA C[C@@H]1Cc2ccccc2[C@H]1NC(=O)N1CCC[C@@H](c2nc(-c3cccc(F)c3)no2)C1 478050161 OYHRTUGMCQRWOK-FPDPHYFHSA-N 420.488 4.698 0 50 HJAA Cn1ccc(-c2nc(COC(=O)Cc3cc4c(ccc5ccccc54)o3)cs2)n1 2325852650 NTFVUFMRSCVBAE-UHFFFAOYSA-N 403.463 4.729 0 50 HJAA CCOc1ccc(/C=C/C(=O)Nc2ccc(I)cc2C)cc1 947464 ONOGQSCYHIIQHI-IZZDOVSWSA-N 407.251 4.650 0 50 HJAA CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1ccccc1 2841391 KZUXOIAFDPJGCJ-UHFFFAOYSA-N 402.317 4.703 0 50 HJAA C[C@@H]1CCCCN1C(=O)c1ccccc1NS(=O)(=O)c1ccc2ccccc2c1 5681197 CHHFDDRACRCMEZ-QGZVFWFLSA-N 408.523 4.655 0 50 HJAA O=C(NC[C@H]1CCCN(C(=O)Nc2ccccc2-c2ccccc2)C1)c1ccco1 12055986 QRZABUNWGHYESA-GOSISDBHSA-N 403.482 4.621 0 50 HJAA O=C(NCc1ccccn1)c1ccc(OC2CCN(CCCC3CCCC3)CC2)cc1 12306849 SILLWDSLDWJOJB-UHFFFAOYSA-N 421.585 4.825 0 50 HJAA O=C(O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 102187896 QWAQYPGQLGNARW-CHPZLBCBSA-N 411.310 4.802 0 50 HJAA O=C(C[C@@H](c1ccccc1)n1cccc1)N1CCC(O)(c2ccc(Cl)cc2)CC1 253402891 GSVLAXOMXFXXBS-QFIPXVFZSA-N 408.929 4.631 0 50 HJAA COc1ccc([C@H]2Cn3nc(-c4nc(-c5cccc(Cl)c5)no4)cc3CO2)cc1 263619170 XHRQTCNNJUOCLD-LJQANCHMSA-N 408.845 4.534 0 50 HJAA Cc1cc(NC(=O)N(C)CC[C@H]2CCCCN2C)ccc1NC(=O)OC(C)(C)C 1311026155 QEGKVSJNSNFURQ-GOSISDBHSA-N 404.555 4.680 0 50 HJAA CC(C)(C)CC(=O)Nc1ccc(CC(=O)OCc2ccc(-n3ccnc3)cc2)cc1 2325749406 AHEMNPCKSHMTMM-UHFFFAOYSA-N 405.498 4.533 0 50 HJAA Cc1ccc2c(C)nc(S[C@H]3CC(=O)N(c4cccc5ccccc45)C3=O)nc2c1 912726 HBYQIRCVSHPTPS-NRFANRHFSA-N 413.502 4.824 0 50 HJAA COc1cc(C(=O)Nc2ccc(Cl)cc2C)c(Br)c(OC)c1OC 951545 DWJQAGOLYPOAHE-UHFFFAOYSA-N 414.683 4.689 0 50 HJAA Cc1c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cccc1C(=O)O 1160283 TVXBRPGFQAXSST-UHFFFAOYSA-N 414.870 4.733 0 50 HJAA O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(-c2ccc(F)cc2)o1 1184987 KKKKEJJOJZUPGB-UHFFFAOYSA-N 400.837 4.828 0 50 HJAA CC(C)Oc1ccc(Cc2nnc(S)n2-c2ccc(Br)cc2)cc1 1288713 GYCPLZXESYKRAY-UHFFFAOYSA-N 404.333 4.697 0 50 HJAA CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)cc1 2252704 SGQOIWZZMAOVSU-IBGZPJMESA-N 418.474 4.788 0 50 HJAA CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1cccs1 2372331 FHXJHPONFFDBJR-UHFFFAOYSA-N 423.361 4.520 0 50 HJAA O=c1c(Cc2ccccc2)nc2c(Cc3ccccc3)[nH]c(-c3ccc(O)cc3)cn1-2 2569714 KAEGGIFPLJZUOZ-UHFFFAOYSA-N 407.473 4.553 0 50 HJAA biogenic,in-vitro Cc1nnc2sc(-c3ccc(NC(=O)CSc4ccc(Cl)cc4)cc3)nn12 2850559 QCNRODILGMSNHW-UHFFFAOYSA-N 415.931 4.545 0 50 HJAA Ic1ccc(OCCCOc2cccc3cccnc23)cc1 2986932 WLYMKNVYHSYHDK-UHFFFAOYSA-N 405.235 4.687 0 50 HJAA O=C(NCCC1=CCCCC1)[C@@H]1CC12CCN(Cc1c[nH]nc1-c1ccccc1)CC2 11841005 XVGFDBAWEFKXBB-QHCPKHFHSA-N 418.585 4.686 0 50 HJAA CC(C)c1csc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)n1 12020748 YOOUVXHTEGDWQO-BPXKWBHBSA-N 415.990 4.858 0 50 HJAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc(CO)o2)cc1C 12074219 GEYCRQNVATTYPN-RUZDIDTESA-N 402.494 4.718 0 50 HJAA CN(c1ccccc1)c1ccc(CN2CCC(CO)(C[C@@H]3CCCCO3)CC2)cc1 12436412 NBGVDRWIOKYHHT-VWLOTQADSA-N 408.586 4.988 0 50 HJAA Cc1cc(C)n(-c2cccc(CN3CCC[C@@](CO)(CCOc4ccccc4)C3)c2)n1 14967397 ZQNBEBNFQDSHHP-AREMUKBSSA-N 419.569 4.533 0 50 HJAA COC(=O)c1c(NC(=S)Nc2ccc(Cc3ccncc3)cc2)sc2c1CCC2 17093667 FUIHDMPMBIBCHJ-UHFFFAOYSA-N 423.563 4.818 0 50 HJAA C[C@H](NC(=O)CSC1=N[C@@H](C(F)(F)F)C[C@@H](c2ccccc2)N1)c1ccccc1 20038233 KLTKPYODGQZHHJ-JCGIZDLHSA-N 421.488 4.619 0 50 HJAA Cc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(Cc3ccc4c(c3)OCCO4)C2)n1 23128758 CLTIPXJEAUYNHR-FQEVSTJZSA-N 419.500 4.742 0 50 HJAA Cc1ccccc1[C@@H]1C[C@H]1C(=O)NC1(c2noc([C@H]3CCCO3)n2)CCCCCC1 252510608 AQLWHUJTQSSPRN-XUVXKRRUSA-N 409.530 4.699 0 50 HJAA COc1cccc2c1ccn2CCC(=O)N[C@H](CC(C)C)c1nc2ccccc2[nH]1 252537786 MIULNFTXLMESJN-HXUWFJFHSA-N 404.514 4.820 0 50 HJAA Cc1noc(C)c1CN1CCc2c(C(=O)N(CCC(C)C)C3CC3)csc2C1 426701460 QEKOTLDJMFDQNQ-UHFFFAOYSA-N 401.576 4.562 0 50 HJAA Cc1cccc(-c2nnc([C@@H](C)N(C)CCC3CCN(c4ccncc4)CC3)o2)c1 771466108 ZLWQRPMNRDEWSD-LJQANCHMSA-N 405.546 4.740 0 50 HJAA O=C(NC12C[C@@H]3C[C@H](C1)CC(n1cncn1)(C3)C2)c1cccc(-c2cccc(F)c2)c1 952967938 IJWNWKBUNQQZEH-FLCJAFJVSA-N 416.500 4.562 0 50 HJAA C[C@H](NC(=O)NCCC1CCN(c2ccncc2)CC1)c1cc2ccccc2s1 1875256433 RKCVJEAWTVTBER-KRWDZBQOSA-N 408.571 4.963 0 50 HJAA Cc1cc(C(=O)NC(c2ccco2)c2ccco2)nn1-c1cccc(C(F)(F)F)c1 2325819221 YXUZJFPWKWZFCX-UHFFFAOYSA-N 415.371 4.905 0 50 HJAA O=C(COc1ccc(Cl)cc1)Nc1cnn(Cc2c(Cl)cccc2Cl)c1 680044 DXAFGAUCVQWGFJ-UHFFFAOYSA-N 410.688 4.909 0 50 HJAA CCc1ccc(-n2nc3ccc(NC(=O)c4ccc(Br)o4)cc3n2)cc1 1145465 WPLFEFBGFNVLQZ-UHFFFAOYSA-N 411.259 4.591 0 50 HJAA O=C(C[C@@H](c1ccccc1)c1cc(Br)ccc1O)NCc1ccccc1 1161092 DVPOFMBTHUNHAR-IBGZPJMESA-N 410.311 4.993 0 50 HJAA O=C1OC(c2cccc(F)c2)=N/C1=C\c1cccc(OC(=O)c2ccccc2F)c1 2992018 SEYDXSLACVSOMI-NDENLUEZSA-N 405.356 4.529 0 50 HJAA CCOc1ccc(OC(=O)c2cn(-c3cccc(OC)c3)c(=O)c3ccccc23)cc1 8600312 OLTILPAKTJRMFU-UHFFFAOYSA-N 415.445 4.617 0 50 HJAA Cc1cccc(-c2cnc(C)nc2[C@H]2CCCN(C(=O)CSc3ccccn3)C2)c1 11785594 DVEYJSSBAYRAHR-FQEVSTJZSA-N 418.566 4.654 0 50 HJAA COc1cccc(CN2CCOc3ccc([C@H](O)CCc4ccccc4)cc3C2)c1 12245420 PMYLJIOJUHGLEC-RUZDIDTESA-N 403.522 4.756 0 50 HJAA CCn1cc(C(=O)Nc2nc3ccc(Cl)cc3s2)c(=O)c2cc(OC)ccc21 12390635 LFHOQOPAYBMTRZ-UHFFFAOYSA-N 413.886 4.545 0 50 HJAA CC(C)[C@@H]1c2[nH]c3ccccc3c2CCN1Cc1nc(-c2ccc3c(c2)OCO3)no1 12432259 NFZLSIMINUUDJR-HSZRJFAPSA-N 416.481 4.702 0 50 HJAA CCOC(=O)C1(C[C@H]2CCCCO2)CCN(C(=O)Nc2ccc(C)c(Cl)c2)CC1 12471369 JDYXHCJZGAYXAR-GOSISDBHSA-N 422.953 4.785 0 50 HJAA CN(C)c1ccc(C(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 19841969 QHURFKXXYQSTGQ-UHFFFAOYSA-N 415.606 4.835 0 50 HJAA Fc1ccc(CN2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)cc1 54290411 PWWQYZCGQUTHIW-UHFFFAOYSA-N 422.504 4.959 0 50 HJAA O=C(Nc1cccc(C(F)(F)F)c1)c1cc2n(n1)C[C@H](c1ccc(F)cc1)OC2 263619465 YTJORAGQMNAXKM-GOSISDBHSA-N 405.351 4.565 0 50 HJAA CCC[C@@H]1[C@@H]2CC=C[C@H]2c2cc(C(=O)O)ccc2N1C(=O)c1cccc([N+](=O)[O-])c1 299872745 CJMUHABNGJWYRR-QWFCFKBJSA-N 406.438 4.782 0 50 HJAA CC[C@@H](c1ccccc1)c1nnc(NC(=O)Nc2ccc(C)c(NC(C)=O)c2)s1 303535572 FKNKDXVVEGEFGX-KRWDZBQOSA-N 409.515 4.991 0 50 HJAA C[C@H](Oc1ccc2ccccc2c1)C(=O)N1CCC([C@@H]2C(=O)Nc3ccccc32)CC1 472016488 FDTOGPVEFIEJLP-XDHUDOTRSA-N 414.505 4.582 0 50 HJAA O=C(c1cccnc1)N1CCC(N[C@H]2CC3(CCCCC3)Oc3ccccc32)CC1 1506431442 KLOCIDQNAAGYEA-QFIPXVFZSA-N 405.542 4.503 0 50 HJAA O=C(N=c1nc(-c2ccccc2C(F)(F)F)[nH]s1)c1ccc(C(F)(F)F)cc1 1875303258 IMNKCDHKAXJIKO-UHFFFAOYSA-N 417.334 4.917 0 50 HJAA CCc1c(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)cnn1-c1ccccc1 2325822650 GSCQPZWVMYAZRY-UHFFFAOYSA-N 409.917 4.772 0 50 HJAA O=C(Nc1cc(Cl)ccc1Cl)c1ccc(OCC(=O)N2CCCCC2)cc1 956133 XKEAXCOGQFSSJL-UHFFFAOYSA-N 407.297 4.637 0 50 HJAA CCOc1cccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)c1 1172584 NHLUFVCVJCQKPE-UHFFFAOYSA-N 402.825 4.884 0 50 HJAA CC(=O)c1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(C(C)=O)c3)cc2)c1 1198136 AOESBYFZIAVIIN-UHFFFAOYSA-N 400.434 4.596 0 50 HJAA CCOc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2cccc3ccccc23)cc1 1207986 CVIHCJQPMSHXGT-JOCHJYFZSA-N 417.534 4.670 0 50 HJAA COc1ccc(/C=C/C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ccccc12 2546448 SXMOHYLGOSZDAK-ZRDIBKRKSA-N 406.913 4.864 0 50 HJAA Cc1nc(NC(=O)Nc2sc(=S)n(C)c2C)sc1C(=O)Nc1ccccc1 2816102 RQCKGCLJIPXJMK-UHFFFAOYSA-N 419.557 4.786 0 50 HJAA COc1ccc(COC(=O)C2=C(C)NC(=O)C[C@@H]2c2ccc(Cl)cc2Cl)cc1 9559856 FZGRMIGKGCAFCL-QGZVFWFLSA-N 420.292 4.623 0 50 HJAA COc1cccc(-c2ccc(NC(=O)[C@@H]3CCCN(Cc4cccc(C)n4)C3)cc2)c1 12306054 CGMHQZKPVGSVDQ-JOCHJYFZSA-N 415.537 4.916 0 50 HJAA Cc1c(C(=O)NCc2cccc(Cl)c2)sc2ncnc(NCc3ccco3)c12 12452979 KANGFOAIOUKCJB-UHFFFAOYSA-N 412.902 4.788 0 50 HJAA Cc1n[nH]c(C)c1[C@@H](C)NC(=O)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1 14964268 AWILBPHOVZFOQJ-GFCCVEGCSA-N 408.889 4.903 0 50 HJAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2nc(C(C)C)cs2)CC1 14964416 UWTJMARYEDSKPJ-UHFFFAOYSA-N 416.587 4.881 0 50 HJAA CC[C@H](Oc1ccc(Br)cc1Cl)C(=O)Nc1nnc(C2CC2)s1 15919258 JDFSXIGDDGTTLY-NSHDSACASA-N 416.728 4.628 0 50 HJAA COc1cc(OC)c([C@@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN23)cc1OC 25583336 HHZXBQXNQNVPLU-NLFFAJNJSA-N 416.477 4.955 0 50 HJAA CCC(C)(C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 27646903 RYMZZMVNJRMUDD-IVCFZKKKSA-N 418.574 4.586 0 50 HJAA biogenic CC(=O)c1cc(C(=O)NCc2cc(Cl)cc3c(C)c(-c4ccccc4)[nH]c23)[nH]n1 77523921 FYALVTYVEIEHSJ-UHFFFAOYSA-N 406.873 4.652 0 50 HJAA Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)C(=O)Nc2nc(-c3ccccc3F)cs2)C1 170634779 UPLITLROELVYKX-JKSUJKDBSA-N 423.513 4.601 0 50 HJAA O=C(c1ccccc1F)N1N=C(c2cccs2)C[C@H]1c1cnc2ccccc2n1 225510590 YOENBPIYQPNQGN-FQEVSTJZSA-N 402.454 4.822 0 50 HJAA CC(C)C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)c2c1 252448844 YOFPIQPIAWDZSZ-NKNQFRNOSA-N 411.546 4.789 0 50 HJAA biogenic CCOc1ccccc1-c1nc(-c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)cs1 253416269 MHQJFTJDZUUPBP-CQSZACIVSA-N 414.552 4.586 0 50 HJAA Cc1ccc(C)c(-n2c(SC[C@@H]3CCC(=O)N3)nnc2-c2ccccc2Cl)c1 253418584 BZABXGVGGXNXOS-HNNXBMFYSA-N 412.946 4.575 0 50 HJAA CC(C)n1nccc1[C@H]1CC(=O)Oc2ccc3c(=O)c(-c4ccccc4F)coc3c21 263587779 LCJPJTQWBLIOOA-MRXNPFEDSA-N 418.424 4.818 0 50 HJAA Cc1ccc([C@@H](O)Cn2ccn3nc(-c4ccc(C(C)C)cc4)cc3c2=O)cc1C 263616732 KGWIVLDZLAEUCM-DEOSSOPVSA-N 401.510 4.637 0 50 HJAA COc1cccc(-c2ccc(-c3noc(-c4cc(OC)cc(OC)c4)n3)c(OC)n2)c1 812428 PODUJPKSMICANM-UHFFFAOYSA-N 419.437 4.500 0 50 HJAA COc1ccc(OC)c(NC(=O)COc2ccc(Br)cc2C(C)(C)C)c1 944940 SABMFFUVSOZEMD-UHFFFAOYSA-N 422.319 4.781 0 50 HJAA O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(O)c(-c2nc3ccccc3o2)c1 1213334 MSTBGXQFRHNQOD-JLHYYAGUSA-N 415.474 4.727 0 50 HJAA CC(C)c1ccc(N[C@H]2CCCN(C(=O)CCc3nc(-c4ccccc4)no3)C2)cc1 12301259 MCIBKFMXUMDYLX-QFIPXVFZSA-N 418.541 4.896 0 50 HJAA CCC(=O)N(Cc1ccc(OC)cc1)Cc1cc2cc3c(cc2nc1N(C)C)CCC3 14953041 XOPAVZLDPRHALV-UHFFFAOYSA-N 417.553 4.737 0 50 HJAA O=C([C@@H]1CCCN(c2ccccn2)C1)N(Cc1ccc(OCC2CCC2)cc1)C1CC1 14999519 VFINBSKNUBMBDK-JOCHJYFZSA-N 419.569 4.668 0 50 HJAA C[C@@H](CCc1ccccc1)N1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1 15065150 FTTWLOYZULHCLB-NRFANRHFSA-N 406.570 4.787 0 50 HJAA CCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(OC)cc2)cc1 15775563 WNNCAQDKYHWKRV-QJOMJCCJSA-N 416.477 4.504 0 50 HJAA COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2cccc(C)n2)cc1 19324521 CCDJHGPIVFNKLT-UHFFFAOYSA-N 417.553 4.814 0 50 HJAA Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3cnn(Cc4ccccc4)c3)cc12 20616109 ZHROIAMSUAWUPU-UHFFFAOYSA-N 413.506 4.893 0 50 HJAA CN(Cc1ccccc1Br)N1C(=O)[C@H](c2ccccc2)c2ccccc21 44125069 PPHIZVUJBBBILU-OAQYLSRUSA-N 407.311 4.975 0 50 HJAA O=C1[C@@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1CCc1ccccc1 245326994 NMCHFINFRORNIA-QEGGNFSNSA-N 407.513 4.968 0 50 HJAA CCN(CC)C(=O)[C@H](c1ccccc1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 248256416 OONFLJARMUMZKP-URXFXBBRSA-N 408.542 4.595 0 50 HJAA Cc1cc(C(=O)N([C@@H]2CCOC(C)(C)C2)[C@H](C)c2ccccc2)c2c(C)nn(C)c2n1 888105604 YUAQWEPOJUZPQW-UYAOXDASSA-N 420.557 4.746 0 50 HJAA COc1ccccc1-c1ncc(CN2CCC[C@@H]2c2ccc(CN(C)C)cc2)cn1 1506416381 FRUUSYLJTPDVRD-HSZRJFAPSA-N 402.542 4.551 0 50 HJAA CCc1ccc(OCC(=O)Nc2ccc(N(CC)CC)cc2)c(Br)c1 676536 NFDIXLLTNXCLRC-UHFFFAOYSA-N 405.336 4.875 0 50 HJAA CC(=O)c1c(-c2ccc(C)cc2)nc2n(CCN3CCCCC3)c3ccccc3n12 759197 RQWINAHVILWBAT-UHFFFAOYSA-N 400.526 4.953 0 50 HJAA COCc1cc(C)nc2sc3c(c12)N[C@H](c1ccco1)N(Cc1ccco1)C3=O 973946 HAIKIWFMSKZJFU-IBGZPJMESA-N 409.467 4.704 0 50 HJAA O=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1ccccc1Cl 1117349 FNNYGTSXAQOGRA-UHFFFAOYSA-N 424.707 4.883 0 50 HJAA CCCSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)C[C@H](C)CC4 2299576 NFOILSSLTCCIBJ-CYBMUJFWSA-N 410.568 4.722 0 50 HJAA COc1ccc(CCNC(=O)CCCOc2ccc(Cl)cc2Cl)cc1OC 2779990 DTCDQSDXMCSXNC-UHFFFAOYSA-N 412.313 4.529 0 50 HJAA CCOc1ccccc1NC(=O)[C@@H](C)Oc1ccc(C(=O)Nc2ccc(F)cc2)cc1 2869480 SLBQNOKJCUVIRW-MRXNPFEDSA-N 422.456 4.883 0 50 HJAA CCCOc1ccc(CN2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)cc1OC 5050552 ITGWQKGSHFELGR-UHFFFAOYSA-N 401.462 4.532 0 50 HJAA COc1ccc(-n2c(S)nnc2CCCOc2ccc(Cl)cc2C)c(OC)c1 6399970 FBBLPZJOXDJTKS-UHFFFAOYSA-N 419.934 4.547 0 50 HJAA CCN(CC)C(=O)[C@@H]1CCCN(Cc2nc(-c3cccc(C(F)(F)F)c3)oc2C)C1 12836348 PQLUVDWIUZYJNS-QGZVFWFLSA-N 423.479 4.749 0 50 HJAA C[C@@H](Cc1ccsc1)NC1CCN(c2ccc(C(=O)NC3CCCC3)cc2)CC1 14881678 BDDDJLAUARLIFA-SFHVURJKSA-N 411.615 4.610 0 50 HJAA O=C(CC[C@@H]1CCCN(C(=O)CC2=CCCCC2)C1)NCc1ccccc1Cl 15077123 UJKUNJATXJSJGF-IBGZPJMESA-N 402.966 4.866 0 50 HJAA CCOc1cc(CN2CCN(C3CCC(c4ccccc4)CC3)CC2)ccc1OC 19889656 PGUNPVCMTRJRCN-UHFFFAOYSA-N 408.586 4.938 0 50 HJAA COC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2c1c(=O)[nH]c(=S)n2C1CC1 20608043 RLTXBMRPSHXDIS-UHFFFAOYSA-N 422.293 4.549 0 50 HJAA CN1c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2C(=O)N2CCCCC[C@@H]21 169766063 DPJUHSBHEHYCAU-LJQANCHMSA-N 401.869 4.524 0 50 HJAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 239090912 HKHQLIVJCSXRRW-VLMIAZFOSA-N 423.553 4.840 0 50 HJAA biogenic COc1ccc([C@H](NC(=O)CN2CCC[C@H]2c2cccs2)c2ccccc2)cc1 239432840 WPBDKNVLMQCNAY-XUZZJYLKSA-N 406.551 4.799 0 50 HJAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4C[C@@H](N5CCCCC5)C(=O)[C@@]4(C)CC[C@H]32)C1 252694870 QZQARKHEFRUGSK-KFVJYVMVSA-N 415.618 4.994 0 50 HJAA biogenic CC1=CC(C(Cl)(Cl)Cl)=N[B-](c2ccccc2)(c2ccccc2)N1CC(C)C 334157395 FKYRMLKNXGDEFZ-UHFFFAOYSA-N 420.600 4.930 0 50 HJAA COc1ccc(-c2ccc(C(=O)Nc3ccc(C(=O)N4CCCC4)cc3C)o2)cc1 824689251 KLUMFWJRXGPQNG-UHFFFAOYSA-N 404.466 4.752 0 50 HJAA Cc1ccc(COc2ccc(C[C@@H](C)NC(=O)c3cccc4c3OCCO4)cc2)cc1 1359806813 OSROQWLAJRPPTA-LJQANCHMSA-N 417.505 4.706 0 50 HJAA CC[C@@]1(O)CCC[C@@H]2CN(C(=O)c3cc(-c4cccnc4)nc4ccc(C)cc34)C[C@@H]21 1704297370 OYUCCXLBTJJSRJ-BORKOYIJSA-N 415.537 4.618 0 50 HJAA C[C@@H]1N=C(c2ccc(I)cc2)[C@@H]2[C@H](c3ccc(Cl)cc3)[N@]12 1857525230 DACVTGNUCKIYJC-GYQOFBMOSA-N 408.670 4.519 0 50 HJAA O=C(CCCCc1nc2ccccc2s1)Nc1cccc(OCCn2ccnc2)c1 2325723491 UECLYVAEVPPOQK-UHFFFAOYSA-N 420.538 4.923 0 50 HJAA Cc1cc2nnc(SCC(=O)c3ccc(Br)cc3)n2c2ccccc12 632029 GLKAPQCMUUSJGG-UHFFFAOYSA-N 412.312 4.928 0 50 HJAA Cc1ccc(S(=O)(=O)N2CN(c3cccc(C)c3)c3nc4ccccc4nc32)cc1 636164 NFDGJMKNCHPJKF-UHFFFAOYSA-N 416.506 4.551 0 50 HJAA O=C(CSCc1ccccc1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1 1065021 GQSYSRJPOSZQLT-UHFFFAOYSA-N 420.490 4.509 0 50 HJAA CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3OC)C(=O)[C@@H]12 1092525 HSUROSTUASOEOM-PGAZUGQPSA-N 409.485 4.656 0 50 HJAA biogenic Cc1ccc(NC(=O)CSc2nnc(Cc3cccc4ccccc34)n2C)cc1 1136926 QIWMRWGRACHRLT-UHFFFAOYSA-N 402.523 4.598 0 50 HJAA O=C(Cc1ccc(Br)cc1)OCC(=O)c1ccc(Cl)c(Cl)c1 1139933 SHGSTYBQKSWVQS-UHFFFAOYSA-N 402.071 4.725 0 50 HJAA COc1ccc(CCNC(=O)c2cc(-c3cccc(OC)c3)nc3ccccc23)cc1 1218068 NWXOVHAEABVKSQ-UHFFFAOYSA-N 412.489 4.892 0 50 HJAA biogenic COc1ccccc1NC(=O)Nc1nnc(-c2cccc(Br)c2)s1 2335048 QXOIZURDSRXFHC-UHFFFAOYSA-N 405.277 4.620 0 50 HJAA CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Cl)c1cccc2ccccc12 2850950 RSYWMJMJZSZCIV-UHFFFAOYSA-N 423.321 4.551 0 50 HJAA O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)c1cc2ccccc2oc1=O 4036830 ZRSWRLKFRWNXLD-UHFFFAOYSA-N 403.821 4.930 0 50 HJAA CCCC[C@@H]1COc2ccccc2OCCOCCOc2ccccc2OCCO1 5421039 WALNHUIASBFUQH-HXUWFJFHSA-N 416.514 4.508 0 50 HJAA C[C@@](O)(COc1ccccc1)c1ccc2c(c1)CN(CCCC(F)(F)F)CCO2 11963717 ZHHMYVGFXUHPPK-OAQYLSRUSA-N 409.448 4.510 0 50 HJAA COCCN(Cc1c[nH]c2ccccc12)CC1CCN(Cc2ccccc2OC)CC1 12058529 WINOYBPUQWKHFU-UHFFFAOYSA-N 421.585 4.537 0 50 HJAA O=C(NCCc1ccccc1)c1cccc(OC2CCN(C3CCCCC3)CC2)c1 12433083 PUWPNCJSFLFIAK-UHFFFAOYSA-N 406.570 4.835 0 50 HJAA O=C(c1ccccc1OC1CCN([C@@H]2CCc3ccccc3C2)CC1)N1CCCCC1 12573778 DHFFHDXSQHTTPL-HSZRJFAPSA-N 418.581 4.713 0 50 HJAA O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1ccc(Oc2ccc(Br)cc2)cc1 12603875 CVQCUGIJEZDUSL-ROUUACIJSA-N 400.272 4.921 0 50 HJAA Cc1cc(=O)c(C(=O)N(C)C)c2n1-c1ccc(Cl)cc1S[C@H](c1ccccc1)C2 14992906 PYBJCYQIJMUUKL-FQEVSTJZSA-N 424.953 4.891 0 50 HJAA Cc1c(Cl)ccc2c(C(=O)NCCCn3nccc3C)cc(-c3ccccn3)nc12 37867349 SJPGVQVTMMUKNM-UHFFFAOYSA-N 419.916 4.584 0 50 HJAA Cc1ccc(C2(c3noc(CN(C)Cc4nc5ccccc5[nH]4)n3)CCCC2)cc1 39446857 UKPCVRZBZBUBOE-UHFFFAOYSA-N 401.514 4.746 0 50 HJAA Cc1oc(-c2ccccc2Cl)cc1C(=O)N1CCC([C@@H](O)c2ccccn2)CC1 55371603 UQNHJACUTYMDJL-JOCHJYFZSA-N 410.901 4.889 0 50 HJAA CC(C)c1ccc(NC(=O)[C@H]2CC[C@H](Cn3cnc4ccccc4c3=O)CC2)cc1 238901730 MHZUFFNLSMMYCF-KESTWPANSA-N 403.526 4.965 0 50 HJAA Cc1ccc(NC2(C(=O)N(C)Cc3nnc(-c4ccccc4)o3)CCCCC2)cc1 952968851 OMKSPMQFXSRJFA-UHFFFAOYSA-N 404.514 4.818 0 50 HJAA CCC1(c2ccc(C(=O)N3CCc4ccc(Br)cc4[C@@H]3CO)cc2)CC1 1875362158 TWAULLDCCKAKDM-FQEVSTJZSA-N 414.343 4.623 0 50 HJAA Cc1ccc(C)c([C@@H](C)NC(=O)C2CCN(Cc3nc4ccc(C)cc4[nH]3)CC2)c1 2325896159 SBVYCFAIVRFWNN-LJQANCHMSA-N 404.558 4.578 0 50 HJAA COc1ccc(-c2ccc(/C=C3/N=C(/C=C/c4ccccc4)OC3=O)o2)c([N+](=O)[O-])c1 1209635 UPRMRDMGJTTWML-CLHQEALVSA-N 416.389 4.873 0 50 HJAA O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)c1ccc(Br)cc1 1233144 VUODOHZNZRVKFD-UHFFFAOYSA-N 423.262 4.720 0 50 HJAA Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)cc1 2794966 GHWWHIKOEPLUNW-UHFFFAOYSA-N 414.914 4.630 0 50 HJAA O=C(Nc1cccc(C(F)(F)F)c1)/C(=C/c1ccccc1)NC(=O)c1ccco1 2840643 GWHFAAOQJFBSJS-ATVHPVEESA-N 400.356 4.708 0 50 HJAA O=C(Cc1cccc2ccccc12)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 2856221 OMOSPNQVZDJJLD-UHFFFAOYSA-N 414.427 4.876 0 50 HJAA Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)cc1 4959756 OSJGKVJSYMORHY-UHFFFAOYSA-N 415.522 4.677 0 50 HJAA COc1cc(/C=C/c2cc(C(F)(F)F)[nH]c(=O)n2)ccc1OCc1ccccc1F 9968714 RUPJKAAUKLCARO-SOFGYWHQSA-N 420.362 4.686 0 50 HJAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CCN(C2CCC2)CC1 11997800 UQLLWTOKWURTBJ-NRFANRHFSA-N 400.563 4.835 0 50 HJAA COCCN1CCC(CN(Cc2ccncc2)Cc2cccc(-c3ccco3)c2)CC1 12436343 JPSNHJUBIZRRKF-UHFFFAOYSA-N 419.569 4.702 0 50 HJAA CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(C(=O)Nc2cccc(SC)c2)CC1 12474579 JAYBGTRHIXYCJJ-SFHVURJKSA-N 420.575 4.545 0 50 HJAA O=C(NCCC1=CCCCC1)[C@H]1CC12CCN(Cc1nc3ccccc3s1)CC2 14991669 SSCQOIJMGULRSS-LJQANCHMSA-N 409.599 4.905 0 50 HJAA COc1cc(CN2CCC[C@@H](CCC(=O)NCc3ccccc3Cl)C2)ccc1F 15070337 RLJJAHOLCUPTLB-KRWDZBQOSA-N 418.940 4.796 0 50 HJAA Cc1ccccc1C[C@]1(CO)CCCN(Cc2c[nH]nc2-c2ccc(Cl)cc2)C1 20654150 PBOSMPXPWCFFCP-XMMPIXPASA-N 409.961 4.856 0 50 HJAA COc1ccc(-n2cc(CNCc3cc(C)no3)c(-c3ccccc3Cl)n2)cc1 20996660 PWQCPLPVULZATE-UHFFFAOYSA-N 408.889 4.788 0 50 HJAA O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Sc2ccccc2Cl)nn1 170639230 DHIYWUZXYXBAIY-UHFFFAOYSA-N 424.913 4.660 0 50 HJAA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1c1ccc(Oc2ccc3ccccc3c2)cc1 239184757 QXMLLPPWQYFRSJ-MAKNZWJESA-N 407.469 5.190 0 50 HJAA CCOCCCNC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 239274899 AVXULQZSPUSULE-VCEJLILHSA-N 404.554 5.140 0 50 HJAA O=C(COc1cccc(Cl)c1)Nc1ccccc1-c1nc2ccccc2nc1O 253427342 LSYZLPKEFFRPEF-UHFFFAOYSA-N 405.841 4.673 0 50 HJAA O=C(OC[C@H]1CCCN2CCCC[C@@H]12)[C@]12C[C@H]3C[C@@H](C[C@](Br)(C3)C1)C2 1857525823 FOMDFGUQTIWHEP-ZPMOIGASSA-N 410.396 4.528 0 50 HJAA Cc1ccc(OC[C@@H](C)NC(=O)/C=C/c2ccc(OCc3cccnc3)cc2)cc1 2325724083 QNAQXQFTPNGJKT-CBHXRGPZSA-N 402.494 4.566 0 50 HJAA COc1ccccc1N1C(=O)c2ccccc2N[C@H]1c1cc(Cl)cc2c1OCOC2 969950 WQNKAZADTPERPJ-JOCHJYFZSA-N 422.868 4.986 0 50 HJAA CCOC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OCC)C1c1ccc(C)s1 1170726 HWGCRPBXTNIQQT-UHFFFAOYSA-N 415.486 4.693 0 50 HJAA CCc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SCCC(=O)N32)cc1 2508870 PGZVXQHKGMNCCU-QFIPXVFZSA-N 420.534 4.643 0 50 HJAA CCOC(=O)c1c(NC(=O)c2ccc(OC(F)F)cc2)sc2c1CC[C@H](C)C2 2743586 BTSGDHOUMHIVQL-NSHDSACASA-N 409.454 4.903 0 50 HJAA CC1=C(C(=O)OCc2ccc(C)cc2)[C@@H](c2ccccc2C(F)(F)F)CC(=O)N1 4916700 TUUISDSKUJWLRB-QGZVFWFLSA-N 403.400 4.635 0 50 HJAA O=C(COc1ccc(Br)cc1)Nc1ccc2oc(-c3ccncc3)nc2c1 8660767 GHAYFVQLBXCCJD-UHFFFAOYSA-N 424.254 4.670 0 50 HJAA COc1ccc(C(=O)[C@H]2CCCN(C(=O)CCc3nc4ccccc4s3)C2)c(C)c1 11712868 KTYSSLCCWOPTQE-KRWDZBQOSA-N 422.550 4.667 0 50 HJAA CSc1cccc(CN2CCC(n3nccc3NC(=O)c3cccc(F)c3)CC2)c1 11933571 CTGHYOPXRFKRKJ-UHFFFAOYSA-N 424.545 4.834 0 50 HJAA CSC[C@@H](C)N1CCC(CCC(=O)NCc2cccc(C(F)(F)F)c2)CC1 12579828 FUUAPFPQUNANKM-OAHLLOKOSA-N 402.526 4.565 0 50 HJAA Cc1onc(C(=O)Nc2ccc(Cl)cn2)c1COc1cccc(C(F)(F)F)c1 13640912 VVNNAZCDCAFPIE-UHFFFAOYSA-N 411.767 4.882 0 50 HJAA O=C(NCCC1=CCCCC1)[C@@H]1CC12CCN(Cc1nc3ccccc3s1)CC2 14991667 SSCQOIJMGULRSS-IBGZPJMESA-N 409.599 4.905 0 50 HJAA CC(C)Cc1cc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2cccc(O)c2)n[nH]1 23129730 YVOJHWCWXOAKGX-VWLOTQADSA-N 400.526 4.943 0 50 HJAA CC(C)(C)n1ncc(I)c1-c1cc(F)ccc1Br 82048735 WGWGNEHGEINCNJ-UHFFFAOYSA-N 423.067 4.811 0 50 HJAA CCc1csc(NC2CCN(C(=O)C[C@@H](c3ccccc3)C(F)(F)F)CC2)n1 170598405 NPDIPBDIMYDKQX-KRWDZBQOSA-N 411.493 4.845 0 50 HJAA Cc1ccc([C@@H]2Cn3nc(-c4nc(-c5ccc(OC(C)C)cc5)no4)cc3CO2)cc1 263615487 CRVFDIZZHUXJNN-QFIPXVFZSA-N 416.481 4.967 0 50 HJAA C[C@@H]1Sc2ccc(C(=O)NCc3ccc(OC4CCCCC4)cc3)cc2NC1=O 303108025 NDSJFQWHCMTIDT-HNNXBMFYSA-N 410.539 4.761 0 50 HJAA CCCN(CC)c1nnc(C2=NN(c3ccccc3)[C@@H](c3ccccc3)C2)n1CC 1875355964 IHYVQOYCRCBUKE-JOCHJYFZSA-N 402.546 4.890 0 50 HJAA Cc1noc(C)c1C(=O)Nc1scc(-c2ccc(Cl)cc2Cl)c1C(N)=O 1055795 YRKNVNODLVWVLM-UHFFFAOYSA-N 410.282 4.678 0 50 HJAA CC[C@@H](C(=O)Nc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1)c1ccccc1 1115442 GAGLMKAEEQVYED-JOCHJYFZSA-N 408.523 4.928 0 50 HJAA CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(N3CCCC3)c(Cl)c2)c1 1166239 BMLWXVVEVYLDIQ-UHFFFAOYSA-N 417.962 4.854 0 50 HJAA Cc1ccc(OCc2ccc(C(=O)Nc3ncc(Br)s3)o2)cc1C 2753948 YJPKBGXYLUPWFX-UHFFFAOYSA-N 407.289 4.947 0 50 HJAA Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)cc1 4983801 QZNDEZVGGJNBLL-UHFFFAOYSA-N 413.521 4.518 0 50 HJAA CCCN(C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1cccc(Cl)c1 5140956 GMZPUVYMJUDJJN-UHFFFAOYSA-N 409.917 4.833 0 50 HJAA COc1ccc(C(=O)NC2CC2)c(OC2CCN(C/C(C)=C/c3ccccc3)CC2)c1 11841614 GTXAOCOXWBSAQA-KNTRCKAVSA-N 420.553 4.534 0 50 HJAA Cc1ccsc1C(=O)N(Cc1cc2cccc(C)c2nc1N(C)C)C[C@@H]1CCCO1 12080119 HLIIHPHAEWZXPN-FQEVSTJZSA-N 423.582 4.801 0 50 HJAA Cc1ccccc1-n1c(CNC(=O)C(C)C)nnc1SCc1ccccc1Cl 12151704 FLFAVIUMFNODBQ-UHFFFAOYSA-N 414.962 4.794 0 50 HJAA O=C(CCc1nc2ccccc2s1)N1CCC[C@@H](Nc2ccc(F)c(F)c2)C1 15070489 XLNSZBKBLJGLHF-OAHLLOKOSA-N 401.482 4.610 0 50 HJAA OCc1ccc(CN2CCC[C@@H](c3[nH]ncc3-c3cccc(C(F)(F)F)c3)C2)o1 20515679 BKMMJDWCNSUURR-OAHLLOKOSA-N 405.420 4.560 0 50 HJAA O=C1C[C@H](N(Cc2ccccc2)Cc2ccccc2)C(=O)N1c1ccc(Cl)cc1 23634636 KSSWBZKZGMWPFQ-QFIPXVFZSA-N 404.897 4.674 0 50 HJAA CCO[P@@]1(=O)C=C(C)N(Cc2ccccc2)[C@H]1c1ccc(Br)cc1 239415402 UJLPVJRJWSVRNS-DVECYGJZSA-N 406.260 6.139 0 50 HJAA O=C(N[C@H](c1ccc(Cl)cc1)C1CCCC1)[C@@H]1CCC[C@@H](N=c2cncc[nH]2)C1 2325849950 GSWJNUUQMSHSBX-UZKOGDIHSA-N 412.965 4.570 0 50 HJAA Cc1ccc(-n2c(SCC(=O)OC(C)C)nnc2-c2ccc(Cl)cc2)cc1 634688 KDMZIQYYXNDJDT-UHFFFAOYSA-N 401.919 4.940 0 50 HJAA CC(=O)Oc1cc(OCc2ccccc2)c(OC(C)=O)c(OCc2ccccc2)c1 641879 CSSMRIUJVDNLGI-UHFFFAOYSA-N 406.434 4.695 0 50 HJAA COc1ccc(NC2=C[C@@H](c3ccc(F)cc3)N(c3ccc(OC)cc3)C2=O)cc1 1061654 IXTHZNVFHVOHAR-QHCPKHFHSA-N 404.441 4.927 0 50 HJAA aggregator CCOc1ccc2[nH]c(SCC(=O)NCCC34CC5CC(CC(C5)C3)C4)nc2c1 4171258 AJEJOJUBXXXSNH-UHFFFAOYSA-N 413.587 4.776 0 50 HJAA COc1cc(/C=C2\SC(=N)NC2=O)cc(Cl)c1OCc1ccccc1Cl 5024481 QIHRGKYISHFUJA-NVNXTCNLSA-N 409.294 4.720 0 50 HJAA Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)C2CCC2)cc1Cl 8601034 GGRKTHYDHGHTNN-UHFFFAOYSA-N 418.946 4.529 0 50 HJAA CC(C)CN1CCC([C@@H](Cc2ccccc2F)N(C)C(=O)c2cccs2)CC1 12132068 UBKSAMJHSYYKPM-OAQYLSRUSA-N 402.579 4.939 0 50 HJAA CC(=O)c1ccc(C(=O)N2CCC[C@@H](C(=O)c3cccc(C(F)(F)F)c3)C2)s1 12301175 XSUODDOLIOBSSO-CQSZACIVSA-N 409.429 4.705 0 50 HJAA COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN(C3CCSCC3)C2)cc1 14957068 YAZZNXHJFRHJPY-LJQANCHMSA-N 410.583 4.908 0 50 HJAA C[C@H](CCc1ccccc1)N1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1 15065151 FTTWLOYZULHCLB-OAQYLSRUSA-N 406.570 4.787 0 50 HJAA Cc1nc2ccc(Oc3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1 28711981 FRKXOBMDEXCHHD-SFHVURJKSA-N 409.505 4.757 0 50 HJAA in-vitro CC(C)CC(=O)[C@H]1CCCN(C(=O)c2ccc(-c3cccc4ncccc34)nc2)C1 67816985 LXLLOXULQSABFI-IBGZPJMESA-N 401.510 4.764 0 50 HJAA CCOc1cccc2c1O[C@@H](c1ccc(OC)cc1)N1N=C(c3cccnc3)C[C@@H]21 170621177 SKTKKIDETZOUTP-URXFXBBRSA-N 401.466 4.731 0 50 HJAA Cc1n[nH]c(C)c1[C@H]1CCCN1C(=O)c1cc(C(F)(F)F)ccc1Br 497492771 KHQZXWOWLPLYAY-CQSZACIVSA-N 416.241 4.785 0 50 HJAA O=C(NC[C@@H](O)c1ccc(-c2ccccc2)cc1)Nc1c(Cl)ccc2c1CCO2 1310664709 NAOYAOYXEZWSEO-HXUWFJFHSA-N 408.885 4.797 0 50 HJAA O=C(c1ccc(Cl)cc1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1[C@H]2Cc1ccccc1 2356134553 RYEIPPLUIUTOLE-QTEQDKRBSA-N 418.924 4.545 0 50 HJAA CCOc1ccc(CN2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N2[C@H]3Cc2ccccc2)cc1 2356156350 XKGFOJBUFHNPDC-IWOFBJJHSA-N 418.581 4.529 0 50 HJAA Cc1ccc(NC(=O)c2ccc(Cn3nc(C)c(Br)c3C)o2)cc1F 679950 KGTHAEVTFMURGM-UHFFFAOYSA-N 406.255 4.604 0 50 HJAA Cc1cc(NC(=O)c2ccccc2)c(C)c(S(=O)(=O)c2ccc(Cl)cc2)c1O 719264 OZGBJPLQJPTYCF-UHFFFAOYSA-N 415.898 4.748 0 50 HJAA COc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(C)cc1C 753063 OQHPXOMHZJHQOM-JWGURIENSA-N 400.478 4.722 0 50 HJAA C[C@@H](C(=O)c1ccc(Cl)cc1)[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21 1064588 ONXLJFSRGCHBIJ-FYSMJZIKSA-N 405.881 4.593 0 50 HJAA O=C(Oc1ccc(Br)cc1C(=S)N1CCCC1)c1ccc(F)cc1 1158293 IHABFSRUGPVFQN-UHFFFAOYSA-N 408.292 4.579 0 50 HJAA O=c1cc(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cc(-c2ccccc2O)n1 4957740 DUSWXRBOOHTAAE-UHFFFAOYSA-N 406.445 4.662 0 50 HJAA Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCCCn1ccnc1 11819103 CVICVDQVEFBXHF-UHFFFAOYSA-N 407.468 4.502 0 50 HJAA C[C@H](Cc1cc(C(=O)N(C)Cc2nc3cc(Cl)ccc3[nH]2)on1)c1ccccc1 12242058 HVQKCSMMQBALHZ-CQSZACIVSA-N 408.889 4.823 0 50 HJAA CC(=O)Nc1ccc2nc(CN3CCC[C@H](C(=O)c4cccc(Cl)c4)C3)ccc2c1 12306463 HFSXPVFLOBXKDC-IBGZPJMESA-N 421.928 4.942 0 50 HJAA COc1ccc(Cl)cc1CN1CCN(C(=O)Nc2cc(Cl)ccc2C)CC1 13324456 UORIAUWOZQXUNO-UHFFFAOYSA-N 408.329 4.660 0 50 HJAA COc1ccc(NC(=O)Nc2cnn(Cc3cccc4ccccc34)c2)cc1OC 17082385 YOBKSIRHHPYFHP-UHFFFAOYSA-N 402.454 4.746 0 50 HJAA O=C(Nc1cccc(-c2ccn[nH]2)c1)C1CCN(Cc2cc3ccccc3o2)CC1 19144933 ZODDOGMYNZEJIK-UHFFFAOYSA-N 400.482 4.674 0 50 HJAA CC(C)(C)OC(=O)N1CCN(c2cc(Br)cc(C(F)(F)F)c2)CC1 144864300 OIHZAJCEJWBQLB-UHFFFAOYSA-N 409.246 4.525 0 50 HJAA COC[C@H](C)n1nc(CCOC(C)C)nc1-c1cncc2c(C(F)(F)F)cccc12 1875347698 CPBRQBLXXIEZQG-AWEZNQCLSA-N 422.451 4.687 0 50 HJAA C[C@@H](NC(=O)c1c[nH]c2ncc(Br)cc12)c1cc2cc(F)ccc2o1 2325739950 LGFAAAXWDXTIIW-SECBINFHSA-N 402.223 4.702 0 50 HJAA CC[C@@H](NC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1)[C@@H](O)c1ccccc1F 2325747322 QKKFMCVGYYLFJE-PIUJHGCDSA-N 424.447 4.794 0 50 HJAA Cc1cc(S(=O)(=O)Nc2c(C)nn(-c3ccccc3)c2C)c(Cl)cc1Cl 2325821096 BQOKDHFZXVGFMY-UHFFFAOYSA-N 410.326 4.905 0 50 HJAA COC(=O)c1ccccc1NC(=O)/C=C/c1ccc(OCc2ccccc2)c(OC)c1 951280 ATCSDODKWWHDER-FYWRMAATSA-N 417.461 4.713 0 50 HJAA O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1cccc(Br)c1 1170074 WVILEBCETFTWLX-UHFFFAOYSA-N 403.223 4.595 0 50 HJAA CC(C)(C)c1ccc(OCC(=O)NC(=S)Nc2ccccc2C(F)(F)F)cc1 1185924 XZEQRBZRXGZPHN-UHFFFAOYSA-N 410.461 4.895 0 50 HJAA COc1ccc(NC(=O)Nc2nnc(-c3cccc(Br)c3)s2)cc1 2232777 RCFUEQKTEVKHPT-UHFFFAOYSA-N 405.277 4.620 0 50 HJAA O=C(CCS(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)c(Cl)c1 2522098 LUDMXUQSHXSYHC-UHFFFAOYSA-N 422.127 4.803 0 50 HJAA O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc(Br)cc1 4759843 IULDVFZENDNDAF-UHFFFAOYSA-N 407.377 4.869 0 50 HJAA O=C(N[C@@H](C(=O)N1CCCCC1)C12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1 5043466 LHGJSEVSPXUIAX-MHZGPWMTSA-N 414.977 4.667 0 50 HJAA Cc1c(C(=O)NCc2ccccn2)sc2ncnc(N[C@H](C)c3cccs3)c12 12217318 HFYUVWIYBJHTMX-CYBMUJFWSA-N 409.540 4.559 0 50 HJAA O=C(NCC1(O)CCCCC1)c1csc2nc(-c3cccc(C(F)(F)F)c3)cn12 12316994 SRTHRFRMYVOEDZ-UHFFFAOYSA-N 423.460 4.507 0 50 HJAA Cc1n[nH]c(O)c1[C@H](c1ccc(OCc2ccc(Cl)cc2)cc1)c1c(O)n[nH]c1C 20083944 KITHKMRLVISMGS-UHFFFAOYSA-N 424.888 4.573 0 50 HJAA O=C(c1cc2c(s1)CCCC2)N1CCN(Cc2ccc(Cl)cc2Cl)CC1 20606446 YWOVVQQEJNTKHH-UHFFFAOYSA-N 409.382 4.892 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3F)cc2CNCc2ccncc2C)cc1 55341354 ALJNRZRPKJYTOQ-UHFFFAOYSA-N 402.473 4.680 0 50 HJAA C[C@@]12CC[C@@H]3C[C@]1(C(=O)OCc1ccccc1)N(C(=O)Nc1ccccc1)C[C@]32C 253390763 VMEDEIPFTIXDKR-SXPGVMETSA-N 404.510 4.843 0 50 HJAA COc1ccc(-c2nnc(SCc3cccc(N)n3)n2-c2ccc(Cl)cc2)cc1 253432715 MZNYABSJSGUAHM-UHFFFAOYSA-N 423.929 4.866 0 50 HJAA O=C(c1cc(Cc2ccccc2)ccc1O)N1CCC(Cc2cccc(O)c2)CC1 1875343139 DLWAWSMWQNWFKT-UHFFFAOYSA-N 401.506 4.784 0 50 HJAA C[C@@H](NC(=O)c1ccc(Oc2ccc(C(C)(C)C)cc2)c(F)c1)[C@@H](C)n1cncn1 2325735972 PSLYXRKZYJQPLO-HZPDHXFCSA-N 410.493 4.887 0 50 HJAA CC(C)Cn1ccc2c(C(=O)NS(=O)(=O)CCCC3CCCCC3)cccc21 2325817790 XCYJPNAHQLVPAX-UHFFFAOYSA-N 404.576 4.717 0 50 HJAA COc1cccc(C(=O)Oc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)c1 1110983 YKAWSXJTOIFBLH-UHFFFAOYSA-N 400.430 4.920 0 50 HJAA biogenic Cc1c(C)c2ccc(OCC(=O)c3ccc(Br)cc3)c(C)c2oc1=O 2993539 NAVYOEWBWBTJHJ-UHFFFAOYSA-N 401.256 4.742 0 50 HJAA O=C(CCSc1nnc(Cc2ccccc2)n1-c1ccccc1)Nc1ccccc1 4748892 ORXRUOBRJBTBMT-UHFFFAOYSA-N 414.534 4.979 0 50 HJAA CCc1ccc(CN(C)C(=O)c2cn(C(c3ccccc3)c3ccccc3)nn2)cc1 12589445 DQAQCWZYSDAJFT-UHFFFAOYSA-N 410.521 4.750 0 50 HJAA CCOc1ccccc1CN(CC1CCN(C2CCCC2)CC1)C[C@H]1CCCO1 12750576 DVWVPFFIWTZPIH-XMMPIXPASA-N 400.607 4.721 0 50 HJAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(CC(C)C)CC1 14982635 REJBJGAPUWRQMN-QHCPKHFHSA-N 400.538 4.778 0 50 HJAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)CCc2ccccc2)C3)s1 14991005 UJNJOHKRBMGZOJ-LJQANCHMSA-N 423.509 4.809 0 50 HJAA Cc1nc(Nc2ccc(NC(=O)c3c(F)cccc3Cl)cc2)cc(-n2ccnc2)n1 38488270 JXNMXMABSOFDNE-UHFFFAOYSA-N 422.851 4.759 0 50 HJAA Cc1sc(NC(=O)[C@@H]2CSCCS2)nc1-c1ccc(OC(F)F)cc1 170117974 WOAXPIFMJMWDON-LBPRGKRZSA-N 402.513 4.507 0 50 HJAA Cc1cc(N2C[C@H](Cc3ccc4ccccc4n3)[C@@H](O)C2)nc2cc3c(cc12)CCC3 1616069659 AIMLNEIORSJMDB-LVXARBLLSA-N 409.533 4.620 0 50 HJAA O=C(c1ccnc(NC[C@H]2CCOCC23CCC3)c1)N1CCSC12CCCCC2 1875361198 TZDWIYLZIHOHAE-LJQANCHMSA-N 415.603 4.550 0 50 HJAA O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1sc2ccccc2c1Cl 795386 VFUXAKIYFGOIQC-UHFFFAOYSA-N 420.943 4.592 0 50 HJAA O=C(O)c1cc(Cl)c(Cl)cc1C(=O)Nc1ccc(Cc2ccncc2)cc1 824804 ZFDYHDUFLHEUAQ-UHFFFAOYSA-N 401.249 4.930 0 50 HJAA COc1ccc(-c2csc3ncn([C@@H](C)C(=O)OC4CCCCC4)c(=O)c23)cc1 951907 XBGZNEGWGPHDAV-AWEZNQCLSA-N 412.511 4.571 0 50 HJAA O=C(/C=C/c1ccco1)Nc1ccc(C(=O)Nc2ccc(Br)cc2)cc1 1115325 ZIRJDQZPSHRGCN-VAWYXSNFSA-N 411.255 4.946 0 50 HJAA Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)o1 1133188 VCEALEWOHVJBJD-AREMUKBSSA-N 411.457 4.749 0 50 HJAA COC(=O)c1ccc(Nc2nnc(-c3ccc(C(=O)OC)cc3)c3ccccc23)cc1 1215923 JQNCAGTYMIPDKM-UHFFFAOYSA-N 413.433 4.614 0 50 HJAA Cc1cc(OCC(=O)c2ccc(Br)cc2)c2c3c(c(=O)oc2c1)CCC3 2993571 ZZQSOYOTAKTTJK-UHFFFAOYSA-N 413.267 4.614 0 50 HJAA CCc1ccc(O[C@@H](C)c2nnc(SCCC(=O)Nc3ccccc3)n2C)cc1 4870096 ACNHQETVWQOVBE-INIZCTEOSA-N 410.543 4.638 0 50 HJAA CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C1 5018588 WTCWZRXHMNBOCY-MRXNPFEDSA-N 408.498 4.535 0 50 HJAA COc1cccc(-c2ccc(NC(=O)[C@@H]3CCCN(C4CCSCC4)C3)cc2)c1 11816380 ZXBVGSCFBUVOJF-HXUWFJFHSA-N 410.583 4.908 0 50 HJAA O=C(Nc1ccc(Oc2ccccc2F)cc1)C1CCN(C(=O)c2ccoc2)CC1 12712781 CRRQVVORKBGGTK-UHFFFAOYSA-N 408.429 4.702 0 50 HJAA O=C(NC(c1ccccc1)c1ccccc1)[C@H]1CCC(=O)N(CC2CCCCC2)C1 12712954 FIWSLEAJGQNMHN-QHCPKHFHSA-N 404.554 4.711 0 50 HJAA COc1ccccc1/C=C/CN1CCC2(CC1)C[C@@H]2C(=O)NCCCc1ccccc1 14880334 VGNAQQHNKVDMOH-PXRHPAFUSA-N 418.581 4.560 0 50 HJAA Cc1ccc(F)cc1CNC(=O)c1sc2ncnc(NCc3ccco3)c2c1C 14997946 BFFGKNYOGWASIF-UHFFFAOYSA-N 410.474 4.582 0 50 HJAA Cc1cc(C)c(NC(=O)Cn2nc(Cc3ccccc3)c3ccccc3c2=O)c(C)c1 67621277 TYNRWOWAXORUQR-UHFFFAOYSA-N 411.505 4.551 0 50 HJAA C[C@@H](N[C@@H](c1ccc(F)cc1F)C(C)(C)C)c1ccc(S(=O)(=O)N(C)C)cc1 170670941 IRTMYABLTDOVAO-VLIAUNLRSA-N 410.530 4.653 0 50 HJAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3[C@H](O)C(=O)[C@]12C 257347506 JUIAJKQHOKYMHP-MRKKJIOTSA-N 404.591 4.775 0 50 HJAA Cc1nc(N2CCC[C@H](NCc3ccc(F)c(F)c3)CC2)nc2ccc(F)cc12 299794838 KTNODOMVDJDNHM-KRWDZBQOSA-N 400.448 4.504 0 50 HJAA O=C(Cn1ccc2c(Cl)cccc21)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]21 409414806 OROIUTBKLTUJOL-LSYVANFTSA-N 423.988 4.716 0 50 HJAA biogenic Cc1cc(C(=O)NC[C@]2(C)C[C@H](NC(=O)c3cc(C)oc3C)CC(C)(C)C2)c(C)o1 496582403 KZDBODNEMZPSAE-HOYKHHGWSA-N 414.546 4.851 0 50 HJAA O=C(NC[C@H](O)c1cccc(F)c1)c1ccccc1-c1ccc(C(F)(F)F)cc1 921085277 KQAFUZBGWMIWQO-FQEVSTJZSA-N 403.375 4.975 0 50 HJAA COc1ccc(C2(C(=O)N(C)C[C@@H]3CCN(c4ccccc4)C3)CCCC2)cc1OC 952862697 PXPRAENMQFBKKV-FQEVSTJZSA-N 422.569 4.501 0 50 HJAA COc1ccc(-c2c(C(=O)O)oc3cc(OCc4ccccc4)ccc3c2=O)cc1 1775964868 IZJOJLHNBSRLIX-UHFFFAOYSA-N 402.402 4.746 0 50 HJAA O=C(O)c1cccc(N2C(=O)c3cccc4c(C(=O)c5ccccc5)ccc(c34)C2=O)c1 677930 LHDXAIIHIAOPMR-UHFFFAOYSA-N 421.408 4.570 0 50 HJAA COc1cc2c(C(=O)N3CCCC3)c(C)n(-c3ccccc3)c2cc1Br 862825 OBNHVNUJYUUWGF-UHFFFAOYSA-N 413.315 4.946 0 50 HJAA CC[C@H]1CCc2c(sc(NC(=O)[C@H](CC)Oc3ccccc3)c2C(=O)OC)C1 996945 CJQQMHNLURMGHL-YOEHRIQHSA-N 401.528 4.846 0 50 HJAA COc1cc2c(c(OC)c1OC)[C@H](c1cccc(Oc3ccccc3)c1)CC(=O)N2 1068744 AZPMGGZNECBHFQ-SFHVURJKSA-N 405.450 4.979 0 50 HJAA CSc1ccc(Cl)c(C(=O)Nc2ccccc2I)c1 1141233 LLUIWXRNBCAOBV-UHFFFAOYSA-N 403.672 4.919 0 50 HJAA CC(C)Cn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1-c1ccncc1 9226125 AABKDXGVTUIEDI-UHFFFAOYSA-N 409.559 4.850 0 50 HJAA O=C(CCC1CCN(C(=O)[C@H]2CC23CCC3)CC1)N1CCC(Cc2ccccc2)CC1 12057225 JUVDKLFCQWUIJM-XMMPIXPASA-N 422.613 4.677 0 50 HJAA O=C(CCOc1ccccc1)Nc1ccnn1C1CCN(C2CCCCCC2)CC1 12430588 VZJBSAMBDPGUFO-UHFFFAOYSA-N 410.562 4.650 0 50 HJAA Cc1ccccc1CN1CCC(CN(C[C@@H]2CCCO2)C(=O)c2cccs2)CC1 14965520 UEMPDZOIGSJXBP-QFIPXVFZSA-N 412.599 4.590 0 50 HJAA Cc1ccc(C)c(OCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 22276342 HOEWPCJSDUCOCZ-UHFFFAOYSA-N 414.549 4.616 0 50 HJAA COc1ccccc1[C@@H]1Oc2ccccc2C2=C1[C@@H](c1ccc(C)cc1)N1NC=NC1=N2 638026 KIYDXTJXEMXNJU-RPBOFIJWSA-N 422.488 4.808 0 50 HJAA Cc1ccc(-n2nc3ccc(NC(=O)c4ccccc4Br)cc3n2)cc1 989559 RCGIETUSPJQTGX-UHFFFAOYSA-N 407.271 4.744 0 50 HJAA COc1cc(SC)ccc1C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1 1111525 UKDCNLCRYUFQSB-UHFFFAOYSA-N 421.931 4.753 0 50 HJAA O=C(CCc1ccccc1)Nc1ccc(C(=O)O)cc1NC(=O)CCc1ccccc1 1164950 WSJOVXRCXGKZDM-UHFFFAOYSA-N 416.477 4.527 0 50 HJAA CCOC(=O)[C@]12C(=O)Oc3ccc4ccccc4c3[C@H]1[C@]2(CC)C(=O)c1ccccc1 4698306 KFUVAVPTEKAKJX-BYXVTNLJSA-N 414.457 4.685 0 50 HJAA C[C@@H]1CCc2c(C(=O)Nc3nc4ccccc4n3CCN3CCCCC3)csc2C1 6571788 FTLBJUYSQFPZQH-QGZVFWFLSA-N 422.598 4.961 0 50 HJAA COc1cc2ccccc2cc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1 8601718 LMNQMUXISGEABX-UHFFFAOYSA-N 421.497 4.560 0 50 HJAA COc1ccc(CN(C)C[C@H]2CCCN(CCc3ccc(Cl)cc3)C2)cc1OC 11932790 SKFXVEATCCHECZ-OAQYLSRUSA-N 416.993 4.744 0 50 HJAA CSCc1ccc(C(=O)N[C@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)o1 12075149 AYDOXQXVVHTETN-SFHVURJKSA-N 413.518 4.911 0 50 HJAA CCc1ccccc1NC(=O)Nc1ccc(S(=O)(=O)N2[C@H](C)CCC[C@H]2C)cc1 17090396 GAOWDHBRGNSRRQ-IAGOWNOFSA-N 415.559 4.845 0 50 HJAA Cc1cc(N2CC[C@@]3(CCCN(Cc4ccc(F)cc4)C3=O)C2)c2ccccc2n1 72408917 IZIATSIXFQKLOC-VWLOTQADSA-N 403.501 4.701 0 50 HJAA C[C@@H](c1ccncn1)N(C)Cc1cc2cc3c(cc2nc1-c1ccc(F)cc1)OCO3 72458591 NNJVOQQVKZLRGP-HNNXBMFYSA-N 416.456 4.753 0 50 HJAA O=C(Oc1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1)c1ccc(Cl)cc1Cl 101319352 UGPUGCYQKSZANE-HOTGVXAUSA-N 416.260 4.668 0 50 HJAA COc1ccc([C@H](C)N[C@@H](C)c2ccc(NC(=O)c3ccncc3)cc2)c(OC)c1 482949042 PYKBSTFBQBXVDY-IRXDYDNUSA-N 405.498 4.763 0 50 HJAA COc1ccc(NC(=O)C(C)C)c(NC(=O)CC2CCN(Cc3ccccc3)CC2)c1 952987694 GEEIYVZQPAAXOS-UHFFFAOYSA-N 423.557 4.531 0 50 HJAA CC(C)OC(=O)c1ccc(COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)o1 2084329454 HQNBUKJYITZVLV-UHFFFAOYSA-N 420.417 4.903 0 50 HJAA CCN(CC)C(=O)COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1 1113407 YZYRWDMCKRXYKT-UHFFFAOYSA-N 418.541 4.534 0 50 HJAA O=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Br)c1ccc(F)cc1 5768638 AUGKKZMGQAFWFI-UHFFFAOYSA-N 408.658 4.739 0 50 HJAA C[C@@H](NC(=O)c1ccc2oc(CCc3ccccc3)nc2c1)c1nc2ccccc2[nH]1 11664182 PYHZJGJYDLDRGE-MRXNPFEDSA-N 410.477 4.980 0 50 HJAA Cc1nc([C@H](C)NC(=O)c2cc(COc3cc(C)c(Cl)c(C)c3)on2)cs1 11703535 UIGHQCOGNUHIIJ-LBPRGKRZSA-N 405.907 4.780 0 50 HJAA Cc1ccc(CN(CC2CCN(Cc3ccccc3F)CC2)C[C@H]2CCCO2)o1 11705174 BKMLTSCUMQSIFE-JOCHJYFZSA-N 400.538 4.620 0 50 HJAA C[C@@H](NC(=O)c1cn(Cc2cccc(C(F)(F)F)c2)nn1)c1cccc2ccccc12 11955736 CPYIPSJVIPNEKP-OAHLLOKOSA-N 424.426 4.989 0 50 HJAA c1ccc2c(c1)CC(N1CCC(CN(Cc3ccsc3)C[C@@H]3CCCO3)CC1)C2 12458813 KDTYWJIXFFPLFB-VWLOTQADSA-N 410.627 4.609 0 50 HJAA O=C(NC[C@H]1CCCN(Cc2ccc(-c3ccccc3Cl)o2)C1)c1cccnc1 12459030 SEDBDRCVBHKUDO-QGZVFWFLSA-N 409.917 4.637 0 50 HJAA Cc1ccc(C)c(-c2n[nH]cc2CN2CCC[C@@](CO)(CCOc3ccccc3)C2)c1 15073642 VZFGJUSYWCKNMF-AREMUKBSSA-N 419.569 4.737 0 50 HJAA CCCCNC(=O)N1CCc2c([nH]c3ccc(OC)cc23)[C@H]1c1ccc(OC)cc1 20606186 ZJJWDGPVTAFRPX-HSZRJFAPSA-N 407.514 4.642 0 50 HJAA CC[C@H]1COCCN1Cc1cn(-c2ccccc2C)nc1-c1ccc(OC)c(F)c1 72422029 FMYSLFCBEWVLMS-FQEVSTJZSA-N 409.505 4.606 0 50 HJAA O=C(Nc1ccc(Cl)cc1Cl)c1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1 100583550 PADIRUXHBCODMK-IYBDPMFKSA-N 415.276 4.701 0 50 HJAA CCCC[C@@H]1C[C@@H]1C(=O)Nc1cccc2c(NC(=O)[C@H]3C[C@H]3CCCC)cccc12 239309227 HILMVZXIHVVVGS-UBBRYJJRSA-N 406.570 6.369 0 50 HJAA COc1cc2c(cc1OC)CN(C(=O)C[C@H](c1ccc(Cl)cc1)n1cccc1)CC2 253398892 CJOPSVVOBWGESC-OAQYLSRUSA-N 424.928 4.723 0 50 HJAA FC(F)(F)c1ccc(-c2noc(-c3ncn4c3CO[C@@H](c3ccccc3)C4)n2)cc1 263616120 HEAHVWLXIKAFTD-QGZVFWFLSA-N 412.371 4.890 0 50 HJAA COc1ccc(OC)c(NC(=O)Nc2cc(C)n(Cc3ccc(Cl)cc3)n2)c1 1117789 XQCBNRJVDRUOAM-UHFFFAOYSA-N 400.866 4.554 0 50 HJAA CSc1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)c1 1120712 UOJIXCYJTLWGLW-UHFFFAOYSA-N 404.948 4.588 0 50 HJAA COc1cc(CN2CCC(C(=O)NC3CCCC3)CC2)ccc1OCc1ccccc1 4476000 LRFOSCKRHAFUOY-UHFFFAOYSA-N 422.569 4.545 0 50 HJAA CC(C)Cc1nn(-c2ccccc2)cc1/C=C1\SC(=N)N(c2nccs2)C1=O 4593432 LBUYHPMRJARHLM-RZZJTRJGSA-N 409.540 4.583 0 50 HJAA Cc1nc(NC(=O)CC23CC4CC(CC(C4)C2)C3)ccc1I 4820315 SGPJNYXSXGFZOZ-UHFFFAOYSA-N 410.299 4.540 0 50 HJAA CC1=C(C(=O)OCc2ccc(C)cc2)[C@H](c2cccc(Cl)c2Cl)CC(=O)N1 4913402 VPWDUHWBQMHZIL-INIZCTEOSA-N 404.293 4.923 0 50 HJAA COC[C@H]1CCCN(Cc2cn(-c3ccccc3)nc2-c2ccc(OC)cc2F)C1 12056827 AIZXLLSXDOBLRN-SFHVURJKSA-N 409.505 4.545 0 50 HJAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3ccc(C)c(C)c3)C2)c(OC)c1 12577299 CRZWWAYFCAEHAE-OAQYLSRUSA-N 424.585 4.629 0 50 HJAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1CCC[C@H](C)C1 17082551 PHXNGPFHUWKNEL-HNNXBMFYSA-N 402.585 4.944 0 50 HJAA O=C(c1sc2cccc(Cl)c2c1Cl)N1N=C(C(F)F)C[C@]1(O)C(F)F 17090188 NJCUHEIEDDWCJV-AWEZNQCLSA-N 415.195 4.629 0 50 HJAA CC(C)(C)c1ccc(OC(=O)C2CCC(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)CC2)cc1 100769497 XJUBYYDFNVJAMS-JBBFKITRSA-N 411.542 4.624 0 50 HJAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2)C(=O)N1c1ccc(Cl)c(F)c1 138648557 UATSXNGJSNRLHJ-PCCBWWKXSA-N 422.843 4.530 0 50 HJAA Cc1ccccc1N1C(=O)[C@H]2[C@@H](c3cccc(Cl)c3)N(c3ccccc3)O[C@H]2C1=O 229988090 FSNRYIANYKCYPE-BHDDXSALSA-N 418.880 4.700 0 50 HJAA Cc1ccn(C)c(=O)c1NC(=O)N[C@@H]1CCCC[C@@H]1c1ccc(C(F)(F)F)cc1 1875261257 SBOUSFBDMCCQDN-IAGOWNOFSA-N 407.436 4.560 0 50 HJAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nnc(C(F)(F)F)s1 1056625 HYWUHVSQTNXIMZ-UHFFFAOYSA-N 406.748 4.565 0 50 HJAA CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Cl)cc1 1125237 ZILMERDJHZAQJS-BJMVGYQFSA-N 402.903 4.688 0 50 HJAA O=C(Nc1c(F)cccc1F)C1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 1143390 LPVOWKDXIGLZJC-UHFFFAOYSA-N 413.251 4.763 0 50 HJAA Cn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1cccc(Cl)c1 1160190 APIZUFRUNLWTKI-UHFFFAOYSA-N 422.735 4.873 0 50 HJAA CCCn1cc([C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21 2418342 DZWLPUZPIZAJSA-QGZVFWFLSA-N 411.299 4.861 0 50 HJAA Cc1c(F)cccc1NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCC(C)C 4974176 KECKTCKRTXWQPD-OAQYLSRUSA-N 411.477 4.547 0 50 HJAA Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1 5023581 FUYFHTNWTAOCBS-UHFFFAOYSA-N 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O=S(=O)(Cc1ccccc1OC(F)(F)F)Cc1ccccc1OC(F)(F)F 2325816575 BDPOSYOVCILCIH-UHFFFAOYSA-N 414.323 4.599 0 50 HJAA CCOC(=O)c1cc(C(=O)c2ccc(F)cc2)n2cnc(-c3cccc(OC)c3)cc12 637439 JBFBJBMFRIANTD-UHFFFAOYSA-N 418.424 4.557 0 50 HJAA COc1ccc([C@@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2ccc(C)cc2)cc1 754407 RZUPXLYWGFALLA-QHCPKHFHSA-N 406.507 4.544 0 50 HJAA CC1=C(C(=O)Nc2ccccc2Cl)[C@@H](c2cccc3ccccc23)NC(=S)N1 862493 MJMUFYICMGLBCH-HXUWFJFHSA-N 407.926 4.925 0 50 HJAA CN1C(=O)c2ccc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)cc2C1=O 1078915 WLBVQVHATKUUSE-UHFFFAOYSA-N 405.262 4.686 0 50 HJAA CCc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1 1124643 DEKIUGQFNJGLBO-UHFFFAOYSA-N 414.914 4.956 0 50 HJAA COc1ccc2nc(NC(=O)c3cccc(NC(=O)c4ccccc4)c3)sc2c1 1127315 IMKNJMVGXHKBMK-UHFFFAOYSA-N 403.463 4.810 0 50 HJAA CC(=O)C1=C(C)NC(SCC(=O)c2ccccc2)=C(C#N)[C@H]1c1sccc1C 1199139 IOGJWWAXGCHLQO-HXUWFJFHSA-N 408.548 4.958 0 50 HJAA CCOC(=O)C1=C(CSc2ccc(C)cc2)NC(=O)N[C@H]1c1cc(C)ccc1C 1421924 QNAPTQJVQWCIPV-NRFANRHFSA-N 410.539 4.575 0 50 HJAA Cc1cc(Cl)ccc1OCCCC(=O)Nc1nnc(Cc2ccccc2)s1 2734583 QXLSXLDAGRSUBM-UHFFFAOYSA-N 401.919 4.888 0 50 HJAA Cc1onc(-c2ccccc2)c1C(=O)Nc1ccn(Cc2c(F)cccc2Cl)n1 2761781 WOKRTPOLUUCKQN-UHFFFAOYSA-N 410.836 4.940 0 50 HJAA COc1ccc(Cl)cc1NC(=O)CSCC(=O)Nc1cccc(Cl)c1C 3017634 WTZXUHRHFWSCNC-UHFFFAOYSA-N 413.326 4.621 0 50 HJAA CCOC(=O)c1c(-c2cccc(C)c2)csc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 4647124 LEEADSBKBGVHNS-HOTGVXAUSA-N 413.495 4.506 0 50 HJAA O=C(c1cccc2ccccc12)[C@@H]1CCCN(C(=O)CCn2cnc3ccccc32)C1 11668098 SDKZRJDWCDCRCI-HXUWFJFHSA-N 411.505 4.701 0 50 HJAA Cc1ccccc1CN1CCC(CN(Cc2ccc(O)cc2)C[C@H]2CCCO2)CC1 11879880 IDHYXUDMAHBJBQ-AREMUKBSSA-N 408.586 4.594 0 50 HJAA CCc1ccc(CN2CCC[C@@H](C(=O)Nc3ccccc3Oc3cccnc3)C2)o1 12448589 OBIHZOWRCAFMQX-GOSISDBHSA-N 405.498 4.880 0 50 HJAA CCOc1ccccc1-c1nc(CN(C)Cc2nc(-c3ccccc3)no2)c(C)o1 19225429 VJPUFZRMGQYQGM-UHFFFAOYSA-N 404.470 4.731 0 50 HJAA COc1cccc(-c2cccc(NC(=O)C3CCN(Cc4nccs4)CC3)c2)c1 20254763 KOXNCPRWYLIFGU-UHFFFAOYSA-N 407.539 4.669 0 50 HJAA Cn1ncc(Cl)c1C(=O)N1CCCCC[C@H]1c1cc(-c2ccc(F)cc2)on1 67640834 ZAOKMPDDSBWCKP-KRWDZBQOSA-N 402.857 4.625 0 50 HJAA O=C(N[C@@H]1CCCc2nc(O)ccc21)C1(c2cc(C(F)(F)F)ccc2Cl)CC1 435938034 KQVWDTQJSCBEPX-MRXNPFEDSA-N 410.823 4.685 0 50 HJAA C[C@@H](NCc1ccc(C(=O)N2CCCC2)cc1)c1ccc(Oc2cccnc2)cc1 808763577 MRFYVXHIKZDWRF-LJQANCHMSA-N 401.510 4.961 0 50 HJAA C[C@H](CNC(=O)c1cc(-c2ccncc2)nc2ccc(Br)cc12)C1CC1 920034402 QZACWDZTEJOECL-CYBMUJFWSA-N 410.315 4.835 0 50 HJAA Cc1cc(C(F)(F)F)ccc1S(=O)(=O)Nc1nc2ccc(C(F)(F)F)cc2[nH]1 1875313109 HGZSMZFLUZBYAS-UHFFFAOYSA-N 423.338 4.710 0 50 HJAA COc1cnc2ccccc2c1C(=O)N[C@@H]1CC2(CCC2)[C@@H]1OCc1ccccc1 2325829252 DHDCRLDNYPIKSV-NFBKMPQASA-N 402.494 4.501 0 50 HJAA CSc1nnc2c(n1)O[C@H](c1ccccc1C)Nc1ccc(Br)cc1-2 683398 PCBYEKDEINCNGF-MRXNPFEDSA-N 415.316 4.835 0 50 HJAA Cc1ccc(C)c(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c1 835245 IVQZXRHLBABTDI-UHFFFAOYSA-N 408.523 4.522 0 50 HJAA COc1ccc(N2C[C@@H](C(=O)Nc3ccc(Oc4cccc(C)c4)cc3)CC2=O)cc1 1072385 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GCROLQGWKKLTMW-UHFFFAOYSA-N 417.594 4.754 0 50 HJAA O=C(CCC1CCN(Cc2ccc3c(c2)Cc2ccccc2-3)CC1)NC[C@@H]1CCCO1 11816094 DLKMOOABSFJKLL-DEOSSOPVSA-N 418.581 4.545 0 50 HJAA CCCCN(C)C(=O)COc1ccc(-c2nc3ccccc3s2)cc1CN(C)C 12572951 LOEIDQSMGDNPJU-UHFFFAOYSA-N 411.571 4.662 0 50 HJAA O=C(CCC1CCN(C(=O)c2ccsc2)CC1)NCc1cccc(C(F)(F)F)c1 12718508 YHHIHOQHCRYEOH-UHFFFAOYSA-N 424.488 4.716 0 50 HJAA Cc1c([C@H](C)NC2CCN(Cc3ccccc3)CC2)cnn1-c1ccc(F)cc1F 14966871 ZXOSADAANWGBPB-KRWDZBQOSA-N 410.512 4.774 0 50 HJAA CCOC(=O)C1(CC2CC2)CCN(C(=O)c2[nH]c3ccc(Cl)cc3c2C)CC1 15077995 XWZGQPXFXVFJQR-UHFFFAOYSA-N 402.922 4.715 0 50 HJAA CC(C)(C)[C@H]1CC(c2cccc(Br)c2)=NN1S(=O)(=O)c1ccccc1 170615186 JOAFHGNTYYDTFR-GOSISDBHSA-N 421.360 4.663 0 50 HJAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C(=O)C[C@@]2(C)[C@@H]3CC[C@H]2[C@@H](C)OC(C)=O)C1 1772491916 YFQHKGUJGTVODY-VAPJRWMESA-N 418.574 4.708 0 50 HJAA COc1cc(Br)ccc1[C@H]1CCCN1c1nc2ccc(F)cc2n1C 1875268845 JSYKKHPHUKMEKY-MRXNPFEDSA-N 404.283 4.825 0 50 HJAA CC(=O)NCCCc1ccc(-c2csc(=NCc3ccc(Cl)s3)[nH]2)cc1 1875329516 AIOHYHTXCHFPPJ-UHFFFAOYSA-N 405.976 4.628 0 50 HJAA CC(C)n1nc(C2CCCC2)nc1-c1cc([C@H]2CCN(C(=O)OC(C)(C)C)C2)[nH]n1 1875348716 ZTUOAGPSCLYVTB-INIZCTEOSA-N 414.554 4.631 0 50 HJAA COc1ccccc1[C@H]1Oc2ccccc2C2=C1[C@@H](c1ccc(C)cc1)N1NC=NC1=N2 638032 KIYDXTJXEMXNJU-JWQCQUIFSA-N 422.488 4.808 0 50 HJAA Cc1c(NC(=O)c2sc3cc(F)ccc3c2Cl)c(=O)n(-c2ccccc2)n1C 1111524 AECWTWQCYNLRRG-UHFFFAOYSA-N 415.877 4.744 0 50 HJAA COc1ccc(NC(=O)Cc2c(OC)ccc3cc(Br)ccc23)cc1 1123399 WXZDMOIJIGKOSN-UHFFFAOYSA-N 400.272 4.801 0 50 HJAA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)COc4ccccc4)cc3)oc2c1 1183501 RKAJHMXYQBJSQN-UHFFFAOYSA-N 417.490 4.695 0 50 HJAA CCCC[C@H](C(=O)Nc1ccc(F)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 2810515 UGNXDASGROZEHY-QGZVFWFLSA-N 423.271 4.926 0 50 HJAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(OC)c(O)c1)Nc1ccccc1-2 2882714 FZXNAIIOYDXTOZ-LJQANCHMSA-N 410.499 4.648 0 50 HJAA CCOc1cccc(OCCOCCOc2ccc(Cl)cc2Br)c1 2991320 FYIUSFZYUUZJIJ-UHFFFAOYSA-N 415.711 4.976 0 50 HJAA CC[C@H](Oc1cccc(Cl)c1)c1nnc(S)n1-c1ccc2c(c1)OCCO2 6394185 KLVCDACCIOMLNK-HNNXBMFYSA-N 403.891 4.511 0 50 HJAA COC(=O)c1ccc(-c2nc(CN3CCC[C@@H]3c3ccccc3OC)c(C)o2)cc1 11879348 TZWADMVUCHNZIY-OAQYLSRUSA-N 406.482 4.782 0 50 HJAA O=C(NCc1ccccc1C(F)(F)F)[C@H]1CC12CCN(C[C@@H]1CC=CCC1)CC2 11908946 WBGUEYUFNMZGOH-YLJYHZDGSA-N 406.492 4.780 0 50 HJAA CN(Cc1cccc(-n2cccn2)c1)Cc1nc(-c2ccc(C(F)(F)F)cc2)no1 12074473 GUZAIYHNTZZCIC-UHFFFAOYSA-N 413.403 4.573 0 50 HJAA CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@H](CNC(=O)CCc2ccco2)C3)c1 12100115 BYCBQYOIAWKVMY-FQEVSTJZSA-N 421.468 4.649 0 50 HJAA C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)c1ccccc1 14155815 GYGLOQJFXILQQP-OAHLLOKOSA-N 414.914 4.632 0 50 HJAA Cc1ccc(CN2CCC(CN(C)Cc3nc(-c4ccc(Cl)cc4)no3)CC2)o1 15071646 JFFACNIYYKHCPX-UHFFFAOYSA-N 414.937 4.635 0 50 HJAA CC1=C(C(=O)Nc2ccc(C)cc2)[C@@H](c2cccc(Cl)c2Cl)NC(=S)N1 18094062 YSVIDPKPWIMCQQ-QGZVFWFLSA-N 406.338 4.733 0 50 HJAA COc1ccc(-c2c(C)nn3c2ncc2c(=O)n(-c4ccccc4Cl)ccc23)cc1 19962638 GXOQVGHAUFZBHD-UHFFFAOYSA-N 416.868 4.671 0 50 HJAA CC[C@@H](c1ccccc1)[C@@](O)(c1ccc(OCCN(C)C)cc1)c1cccc(O)c1 39397661 BUKANFTWZXJIGD-IZZNHLLZSA-N 405.538 4.762 0 50 HJAA CC(C)[C@](C)(NC(=O)CCc1nc(C(C)(C)C)no1)c1ccc(Br)cc1 170611485 ZCLMJQGEXLNAFY-FQEVSTJZSA-N 422.367 4.750 0 50 HJAA O=C(Nc1nc(Cl)ccc1O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F 225613855 GUQQCFWMJJOXDC-UHFFFAOYSA-N 417.174 4.551 0 50 HJAA COc1ccc(C2=N[C@H](c3ccc(OC)c(OC)c3)N3[C@H]2[C@H]3c2ccccc2)cc1 254845725 YTMXFEJNAOYJAH-ZMZXHRNFSA-N 400.478 4.639 0 50 HJAA CC[C@@H]1Oc2cc([C@@H](C)NC(=O)[C@@H](C)c3ccc4ccccc4c3)ccc2NC1=O 439746946 QZHVGPIJPZWAQD-DMPWYTOCSA-N 402.494 4.930 0 50 HJAA CCOc1ccc(-c2ccc(CN3CCC[C@]4(CCc5cnc(C)nc54)C3)o2)cc1 1704312602 VSAPGYIGJJTCEI-VWLOTQADSA-N 403.526 4.924 0 50 HJAA CC(C)n1nc(C2CCCC2)nc1-c1cc([C@@H]2CCN(C(=O)OC(C)(C)C)C2)[nH]n1 1875348717 ZTUOAGPSCLYVTB-MRXNPFEDSA-N 414.554 4.631 0 50 HJAA O=C(c1c(C(F)F)nc2ccccn12)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822910 VVGCNAPVNUGBLJ-UHFFFAOYSA-N 405.832 4.609 0 50 HJAA Cc1ccccc1C(=O)Oc1ccc(Br)cc1C(=S)N1CCCC1 686355 CTISDXBSPUOFGL-UHFFFAOYSA-N 404.329 4.748 0 50 HJAA Cc1ccc(S(=O)(=O)Nc2ccccc2OC(F)(F)[C@@H](F)C(F)(F)F)cc1 754145 JUKSTYSGEVOPPJ-AWEZNQCLSA-N 413.339 4.668 0 50 HJAA Cc1c(C(=O)Nc2ccccc2)sc2ncn(Cc3cccc(Cl)c3)c(=O)c12 955597 KLTUIJIOSGTWOY-UHFFFAOYSA-N 409.898 4.720 0 50 HJAA Cc1ccc(C(=O)Nc2nc3n(n2)[C@@H](c2ccccc2)C[C@@H](c2ccccc2)N3)cc1 1077996 MVZSXGUZYVRFII-FCHUYYIVSA-N 409.493 4.985 0 50 HJAA CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)cc1 1091359 AOCKXCRCXDYRCU-OJKWPBSESA-N 421.496 4.634 0 50 HJAA O=C(NCc1ccc(F)cc1)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 1212334 ZBHYYXLXXWLBKU-UHFFFAOYSA-N 420.391 4.546 0 50 HJAA Cc1cc2c(cc1C)N[C@@H](CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)N2 1794864 MRRCVFSDJFCOJL-INIZCTEOSA-N 411.811 4.737 0 50 HJAA O=C(c1ccc(Cl)cc1)c1ccc(CSc2n[nH]c(=O)n2C2CCCCC2)o1 6668535 MSMBDWUOXUONBL-UHFFFAOYSA-N 417.918 4.846 0 50 HJAA CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@@H]1C[C@H]1c1ccc(C)cc1 6711132 RIYDYHAYTLTHOZ-RBUKOAKNSA-N 406.555 4.917 0 50 HJAA Cc1cc(C)cc(NC(=O)[C@H]2CC23CCN(Cc2ccc4nsnc4c2)CC3)c1 11996258 WPJVLGNJCYBMCF-LJQANCHMSA-N 406.555 4.549 0 50 HJAA Cc1cnc(SCc2ccccn2)nc1[C@@H]1CCCN(C2Cc3ccccc3C2)C1 12023839 BBQSMWCGZGANOS-OAQYLSRUSA-N 416.594 4.819 0 50 HJAA O=C(c1cc(COc2ccc3c(c2)CCCC3)on1)N1CCC[C@@H]1c1nccs1 12203477 ZLCYQOBGWZTVIY-HXUWFJFHSA-N 409.511 4.566 0 50 HJAA Cc1ccoc1C(=O)N1CCC[C@H](CCC(=O)Nc2ccc(C(F)(F)F)cc2)C1 12582359 VGJHIKZTRHKDLJ-OAHLLOKOSA-N 408.420 4.878 0 50 HJAA COc1ccc(-c2nc(CN3CCC[C@@H](OCc4ccccc4)C3)c(C)o2)cc1OC 12704045 PXVRGKHWKMKWIY-OAQYLSRUSA-N 422.525 4.848 0 50 HJAA CCc1ccc(N2C[C@@H](c3noc(-c4ccccc4OC(F)(F)F)n3)CC2=O)cc1 169755464 LOVQRBDTGXNFBL-AWEZNQCLSA-N 417.387 4.718 0 50 HJAA CCc1ccc(N2C[C@H](c3noc(-c4ccccc4OC(F)(F)F)n3)CC2=O)cc1 169755465 LOVQRBDTGXNFBL-CQSZACIVSA-N 417.387 4.718 0 50 HJAA COC(=O)c1ccccc1N(C(=O)c1cccc(OCc2cccnc2)c1)C1CCC1 170595603 RFJISIMYRHIDBK-UHFFFAOYSA-N 416.477 4.647 0 50 HJAA COCc1cc(CN[C@@H]2CCC[C@@H]2[C@H]2CCCN2C(=O)OC(C)(C)C)ccc1F 252477860 WOFYHOGQPXSWAM-CEWLAPEOSA-N 406.542 4.630 0 50 HJAA CN(C(=O)c1csc(-c2cccc(C(F)(F)F)c2)n1)[C@@H]1[C@H]2CCO[C@H]2C1(C)C 252537160 KMJFAIBCLOGSOU-FVQBIDKESA-N 410.461 4.714 0 50 HJAA O=C(O)[C@@H]1C[C@H](C(F)(F)F)CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 725242047 BWLBMHNTWZKWGX-KGLIPLIRSA-N 419.399 4.521 0 50 HJAA Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3C(=O)N1CCCN(Cc2cccs2)CC1 1506429547 VDLKEROJBHYSLL-HXUWFJFHSA-N 407.583 4.692 0 50 HJAA O=C(N[C@@H]1CC[C@H]2C[C@@H]21)c1cc(-c2ccncc2)nc2ccc(Br)cc12 1875264800 GZBVFUBAUJLZLD-DHSIGJKJSA-N 408.299 4.588 0 50 HJAA COc1ccc(F)c2[nH]c(C(=O)N[C@H]3CN(Cc4ccccc4)C4(CCCC4)C3)cc12 1875320684 UZZBORJRBBBNQS-GOSISDBHSA-N 421.516 4.633 0 50 HJAA Cc1cc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)c2cnn(C(C)C)c2n1 2325822881 UMECXGCOJNVYAC-UHFFFAOYSA-N 412.921 4.658 0 50 HJAA Fc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2cccs2)N2NC=NC2=N3)cc1 632223 HONMPFMPCHIUPH-NHCUHLMSSA-N 402.454 4.691 0 50 HJAA Cc1c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)oc2ccccc12 702557 KUIUWCBEIIJQNL-OAHLLOKOSA-N 412.511 4.557 0 50 HJAA C[C@H](Oc1c(F)c(F)cc(F)c1F)C(=O)Nc1nc(-c2ccc(F)cc2)cs1 2103303 KWMXPMUKQCDAGA-QMMMGPOBSA-N 414.355 4.912 0 50 HJAA Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CC1)N2C(=O)c1cc(-c2ccccc2)on1 2803154 GJSUIHBCHFDFLD-FUHWJXTLSA-N 416.403 4.779 0 50 HJAA Cc1ccc(C(=O)Oc2ccc(/C=C3\N=C(c4cccc(F)c4)OC3=O)cc2)cc1 2891899 OVRDBKJLPAABGI-BKUYFWCQSA-N 401.393 4.698 0 50 HJAA CC[C@@H](NC(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1)c1ccncc1 12202569 YBQMQXRBTVRAFZ-HXUWFJFHSA-N 401.466 4.703 0 50 HJAA CCn1cc(CNC(=O)c2ccc3oc(-c4ccc(C(F)(F)F)cc4)nc3c2)cn1 12458067 FFMYYNAOJYZXTP-UHFFFAOYSA-N 414.387 4.660 0 50 HJAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@H]2NC(=O)CCc1scnc1C 12710876 PGPDKYGBASFXIE-GOSISDBHSA-N 408.571 4.708 0 50 HJAA CCc1nn2c(nnc3c(=O)n(CCC4=CCCCC4)ccc32)c1-c1ccc(F)cc1 40391663 RWGHOIBDLYHNIL-UHFFFAOYSA-N 417.488 4.698 0 50 HJAA CCCC[C@H]1CN(c2cccc(-c3ccccc3)c2)C(=O)CN1C(=O)c1cc(C)no1 426512137 MMILSTFIQKNJOV-QFIPXVFZSA-N 417.509 4.698 0 50 HJAA Brc1cccc(CN2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)c1 1775973766 NYHWRIABEVMNTG-SEIRJHJZSA-N 401.392 4.844 0 50 HJAA COC(=O)c1ccc(NC(=O)COc2cc(C)c(Br)cc2C(C)C)cc1 674721 WTIHEHLHCOMDMH-UHFFFAOYSA-N 420.303 4.685 0 50 HJAA Cc1ccc(NC2=C(Cl)C(=O)N(c3ccc(Br)cc3)C2=O)cc1C 946299 AIFZURQCJBQDMG-UHFFFAOYSA-N 405.679 4.502 0 50 HJAA CCCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1ccc(Cl)cc1 1112446 VQDDDNSXCRBELA-UHFFFAOYSA-N 416.934 4.748 0 50 HJAA O=C(COc1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3c(=O)o2)cc1 1140264 CEBSUVRWKMMELK-UHFFFAOYSA-N 406.825 4.526 0 50 HJAA Cc1cc(C)cc(N2C(=O)C[C@@H](c3ccc(C(F)(F)F)cc3)C3=C2COC3=O)c1 1429592 ZEFYQWVIHSTVQZ-KRWDZBQOSA-N 401.384 4.654 0 50 HJAA COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 3864123 WJGWGNCAMCGDBK-HUUCEWRRSA-N 415.511 4.648 0 50 HJAA CCCCOC(=O)/C(=C\c1cccc(Br)c1)NC(=O)c1ccccc1 5051659 OEXSMDGQKFLYPA-NBVRZTHBSA-N 402.288 4.563 0 50 HJAA O=C(Nc1ccc(Nc2ccc(-n3cccn3)nn2)cc1)c1ccc2ccccc2c1 82230452 BFZKGAALIKJUSC-UHFFFAOYSA-N 406.449 4.811 0 50 HJAA CC[C@H](NC(=O)[C@@H](C)c1cn(C)c2ccccc12)[C@@H](O)c1ccc(C(F)(F)F)cc1 1875262228 NOJPLGSTMCLLQE-JBYOLUDKSA-N 418.459 4.929 0 50 HJAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3)c2C(N)=O)C1 644005 JCZHIEZHZWHLDW-LBPRGKRZSA-N 420.962 4.669 0 50 HJAA CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2cccc3ccccc23)NC(=S)N1 799831 QQCYEYXATFZQOK-HXUWFJFHSA-N 407.926 4.925 0 50 HJAA CCn1c(SCC(=O)Nc2cccc3ccccc23)nc2sc(C)c(C)c2c1=O 976457 YXLBKLLVBRKKSO-UHFFFAOYSA-N 423.563 4.979 0 50 HJAA COc1cc(OC)cc(C(=O)Nc2ccccc2C(=O)Nc2ccccc2Cl)c1 1140741 RHTFHSAPBBKSDU-UHFFFAOYSA-N 410.857 4.862 0 50 HJAA biogenic,in-vitro CCCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccncc1 1144085 MTWXDVKCJWYSMU-UHFFFAOYSA-N 422.341 4.788 0 50 HJAA COc1cc(COc2ccc3c(C(F)(F)F)cc(=O)oc3c2C)cc(OC)c1OC 1165725 RZWWVZDCKCQACP-UHFFFAOYSA-N 424.371 4.725 0 50 HJAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3)cc2)c(C)c1 1166249 LQMWACMMCKUOFM-OQLLNIDSSA-N 406.507 4.756 0 50 HJAA CCC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1 1182876 BZKMQBBAIXXWRM-ONNFQVAWSA-N 422.337 4.868 0 50 HJAA CCOc1ccccc1NC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 2768507 NDFZMWXKSKNGNX-UHFFFAOYSA-N 408.408 4.985 0 50 HJAA COc1ccccc1CN1CCC(C(=O)Nc2cccc(-c3cscn3)c2)CC1 12200984 BSKCOHLBCGMJJW-UHFFFAOYSA-N 407.539 4.669 0 50 HJAA Cc1cc(C)cc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 14166358 CHRZOEJBRLZSPE-UHFFFAOYSA-N 424.522 4.500 0 50 HJAA CC(C)CC(=O)Nc1ccnn1C1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1 15064560 CGYHUQBHEVWUAB-UHFFFAOYSA-N 410.562 4.643 0 50 HJAA CC[C@H](Nc1ncnc2nc[nH]c12)c1oc2ccccc2c(=O)c1-c1cccc(F)c1 220062787 HDXDQPRPFRKGKZ-INIZCTEOSA-N 415.428 4.829 0 50 HJAA CC[C@H](C)[C@H](C(=O)N[C@H]1CCCc2c1[nH]c1ccccc21)N1Cc2ccccc2C1=O 409414536 LZINVGUQEGXLQY-UIDQEFQQSA-N 415.537 4.732 0 50 HJAA CC(C)C(=O)Nc1ccc(NC(=O)[C@H]2CCCN(C3CCCCC3)C2)cc1Cl 952981643 JNXNDQXOVBCUBZ-INIZCTEOSA-N 405.970 4.918 0 50 HJAA COc1ccc(-c2nnc(N3CCC[C@@H]3C3CCCCC3)n2C[C@H]2CCOC2)cc1 1325994516 AGVKPACNGDCOMY-XMSQKQJNSA-N 410.562 4.539 0 50 HJAA CN(Cc1ccc(Cl)cc1)C(=O)[C@H]1CCC(=O)N(C)[C@@H]1c1cccc(Cl)c1 1875261180 RSEAZVINDZXRNA-AZUAARDMSA-N 405.325 4.562 0 50 HJAA COc1ccc(F)cc1CC1(NC(=O)[C@@H]2C[C@H]2c2ccc(Br)cc2)CC1 2325819509 HHWXVHCSGCIESK-ZWKOTPCHSA-N 418.306 4.592 0 50 HJAA COC(=O)c1cc2c(s1)CCCN([C@@H](C)C(=O)Nc1c(C)cccc1C(C)C)C2 2325853565 UYFSAFSKQJKERZ-INIZCTEOSA-N 414.571 4.742 0 50 HJAA Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)cc1 894978 ONCMGAXZSHQYFY-DEOSSOPVSA-N 405.881 4.656 0 50 HJAA CCN1C(=O)S/C(=C\c2ccc(OCc3ccccc3Cl)c(OC)c2)C1=O 1179733 PFUVSRLNCCIWJN-WQRHYEAKSA-N 403.887 4.984 0 50 HJAA COC(=O)c1c(NC(=S)Nc2ccc3c(c2)CCC3)sc2c1CC[C@@H](C)C2 2858058 MNXBWTBATPROPX-GFCCVEGCSA-N 400.569 4.957 0 50 HJAA CCOC(=O)c1ccc(NC(=O)CSc2nc3ccc(OCC)cc3s2)cc1 5063567 MZSIUIOJJOGRMX-UHFFFAOYSA-N 416.524 4.603 0 50 HJAA CCc1ccc([C@]2(O)C[N+]3=C(CCCCC3)N2c2ccc(Br)cc2)cc1 5667522 FCDPJQYDZCQDAN-JOCHJYFZSA-N 414.367 4.662 0 50 HJAA C[C@H]1CCCCN1Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12 12316968 BXHMBZBIGLORHP-KRWDZBQOSA-N 422.960 4.561 0 50 HJAA CCCCOC(=O)c1ccc(NC(=O)c2cccc(I)c2)cc1 15659834 GZFWBMPWGGXVKB-UHFFFAOYSA-N 423.250 4.500 0 50 HJAA O=C(CSC(=S)N1CCCC1)N1N=C(c2cccs2)C[C@@H]1c1ccccc1 33818250 SFUIEHCWFYMPPB-QGZVFWFLSA-N 415.609 4.540 0 50 HJAA Cc1nc2ccccn2c1-c1nnc2sc(COc3cccc4ccccc34)nn12 227143588 WDLLHISDQIQFND-UHFFFAOYSA-N 412.478 4.541 0 50 HJAA COc1cnc2ccccc2c1C(=O)N[C@H]1CC2(CCC2)[C@@H]1OCc1ccccc1 2325829253 DHDCRLDNYPIKSV-NZQKXSOJSA-N 402.494 4.501 0 50 HJAA COc1cccc(C(=O)Oc2ccc(OC(=O)c3cccc(OC)c3)c(Cl)c2)c1 639203 MEDGCVHUCGZKOB-UHFFFAOYSA-N 412.825 4.796 0 50 HJAA Cc1cc(NC(=S)NC(=O)c2cccs2)ccc1-c1cc2ccccc2oc1=O 877423 QQCMOYBONZFYAK-UHFFFAOYSA-N 420.515 4.957 0 50 HJAA Cc1c(NC(=S)NC(=O)Cc2ccccc2)cccc1-c1nc2ccccc2o1 977647 GEATUPCFHCDBJG-UHFFFAOYSA-N 401.491 4.859 0 50 HJAA CC1=C(C(=O)Nc2cc(C)cc(C)c2)[C@@H](c2ccc(Cl)cc2Cl)NC(=O)N1 1112374 BHOUACWRYWMRNT-GOSISDBHSA-N 404.297 4.877 0 50 HJAA CC1=C(C(=O)OC(C)C)[C@@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)NC(=O)N1 1155260 XWTAUOXOAFJUJJ-GOSISDBHSA-N 402.535 4.567 0 50 HJAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N[C@H](C)c4ccccc4)c3n2)cc1 2770129 LTQORZGWIQVILO-CQSZACIVSA-N 422.435 4.834 0 50 HJAA CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 4179875 RJFSKMAIQNEYCC-HUUCEWRRSA-N 419.474 4.560 0 50 HJAA CCOc1c(I)cc(-c2nc3ccccc3s2)cc1OC 5027732 IIDRVGWEWVNCII-UHFFFAOYSA-N 411.264 4.975 0 50 HJAA Cc1ccc(C)c(-n2c([C@@H](C)Cn3nc(C)c(Br)c3C)n[nH]c2=S)c1 6627143 DWRBYNFLOQQTSN-LBPRGKRZSA-N 420.380 4.926 0 50 HJAA Cc1cccc(-n2cc(CN(C)CCn3ccnc3C)c(-c3cccc(F)c3)n2)c1 11818889 IWVCYWMLBWOMML-UHFFFAOYSA-N 403.505 4.624 0 50 HJAA CC(C)[C@@](C)(NC(=O)CCCc1nc(C2CC2)no1)c1ccc(Br)cc1 170611484 GLQKIBZNJRGTKA-HXUWFJFHSA-N 420.351 4.720 0 50 HJAA COc1ccccc1[C@@H](NC(=O)c1cnc2onc(C)c2c1)c1ccccc1Cl 170638663 ASCLWWKSLRQKIR-FQEVSTJZSA-N 407.857 4.713 0 50 HJAA Clc1ccc(C2=NN3[C@H](C4CCCCC4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 239439194 ZOEQWOBNKIDAQR-IRLDBZIGSA-N 401.337 6.443 0 50 HJAA Cn1ccnc1SC[C@@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 1857741694 UWCHXMLXDXSLPL-JAAPGPOJSA-N 418.647 4.647 0 50 HJAA CCCOc1c(Cl)cc(/C=C/C(=O)O[C@@H](C)c2cncnc2C)cc1OCC 2325743002 NBFWJGRWJDPAGN-KIUWMYQTSA-N 404.894 4.944 0 50 HJAA O=C(Oc1ccccc1)c1cc(S(=O)(=O)c2ccccc2)c2ccccc2c1O 640604 VSZGXZSYPHDPSY-UHFFFAOYSA-N 404.443 4.597 0 50 HJAA CCOC(=O)c1c(NC(=O)c2ccco2)sc(C)c1-c1ccc(OC)c(OC)c1 798268 HSBFKKKLMSCXIM-UHFFFAOYSA-N 415.467 4.763 0 50 HJAA O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)c1ccccc1 1096065 BVPOADDOVAHPJF-UHFFFAOYSA-N 408.870 4.670 0 50 HJAA Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)c1 1145824 PBYCZMIHXKCLHT-UHFFFAOYSA-N 407.326 4.828 0 50 HJAA C[C@H]1CCc2cc(F)ccc2N1C(=O)Cn1cc(C(=O)C(F)(F)F)c2ccccc21 2813552 JQLKITMGNBCUAN-ZDUSSCGKSA-N 418.390 4.893 0 50 HJAA Cc1ccc(NC(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)cc1C 8595829 WXZVDTMPVJNKMT-UHFFFAOYSA-N 403.530 4.556 0 50 HJAA O=C(Nc1ccc(Oc2ccccc2F)cc1)[C@H]1CCCCN1C(=O)c1cccnc1 12112049 CSXHNQAFWMKENU-OAQYLSRUSA-N 419.456 4.646 0 50 HJAA CSc1ccccc1OCc1cc(C(=O)N2CCc3c(Cl)cccc3C2)no1 12193312 QZPBFIYYITVILJ-UHFFFAOYSA-N 414.914 4.827 0 50 HJAA Cc1csc(SCC(=O)N2CCC(c3[nH]ncc3-c3ccccc3C)CC2)n1 12246430 HFRDDDAQCCJRNX-UHFFFAOYSA-N 412.584 4.648 0 50 HJAA Cc1ccccc1CCN1CCC(CN(C(=O)c2cccnc2)C2CCCC2)CC1 14967124 LTDVSUOFQMUORK-UHFFFAOYSA-N 405.586 4.730 0 50 HJAA CCOCCCNC(=O)c1sc2ncnc(N[C@@H]3CCCc4ccccc43)c2c1C 14986379 GZMJVSCTYPGWFJ-GOSISDBHSA-N 424.570 4.646 0 50 HJAA O=C(CSc1ccncc1)NC[C@@H]1Cc2cc(-c3ccsc3)cc(Cl)c2O1 20774623 WINFHFQWLGUTGS-INIZCTEOSA-N 416.955 4.676 0 50 HJAA C[C@@H]1Cc2ccccc2N1Cc1occc1C(=O)N1CCc2[nH]c3ccccc3c2C1 111141033 RFXHNWDRHQUZIZ-QGZVFWFLSA-N 411.505 4.911 0 50 HJAA CC(C)C(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)c2c1 252448843 YOFPIQPIAWDZSZ-MYRUOYEDSA-N 411.546 4.789 0 50 HJAA biogenic Cc1cc(Br)c(NC(=O)NCCc2nn(C)c3ccccc23)cc1Cl 444930609 LGNATVDDBXMRKR-UHFFFAOYSA-N 421.726 4.662 0 50 HJAA Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)C[C@@H]1CCN(Cc2ccccc2)C1 464988524 WJCZWFQRPHKRJW-IBGZPJMESA-N 423.944 4.898 0 50 HJAA Cc1cc(Oc2ccc(NC(=O)Nc3nc(-c4cccnc4)cs3)cc2)ncn1 1875264415 AYHSDGBLPJQPSJ-UHFFFAOYSA-N 404.455 4.740 0 50 HJAA O[C@H](C[C@H]1CCCN1Cc1cc2c(c(-c3ccncc3)c1)OCO2)c1cccs1 1875267064 CNLSHADVLHLPSV-UYAOXDASSA-N 408.523 4.627 0 50 HJAA Cc1ccc(C)c(-n2nc(C)c(CNc3ccc(C(=O)NC4CC4)cc3)c2Cl)c1 1875310894 GLWJASAIHXCYLP-UHFFFAOYSA-N 408.933 4.955 0 50 HJAA COc1ccccc1N1CC[C@H](CNC(=O)c2cc3c(s2)CC[C@H](C(C)C)C3)C1 1875310934 HEHKNMCVRYPEDX-MSOLQXFVSA-N 412.599 4.774 0 50 HJAA CC[C@H](C)c1ccc(OCC(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc1 1119248 KWWCCBAFCVQKKX-KGLIPLIRSA-N 400.544 4.503 0 50 HJAA Cc1ccc(O)c(NC(=S)NC(=O)c2cccc3c(Br)cccc23)c1 1181446 VXYNEJUABHWJCD-UHFFFAOYSA-N 415.312 4.743 0 50 HJAA O=C(CSc1nnc2c(n1)[nH]c1ccccc12)N(c1ccccc1)c1ccccc1 2775610 DRXLWYSNFPSPMS-UHFFFAOYSA-N 411.490 4.963 0 50 HJAA C[C@H]1CCc2c(sc3ncnc(SCCC(=O)NCCc4ccccc4)c23)C1 2860690 GDIOUQYWQYWRLK-HNNXBMFYSA-N 411.596 4.657 0 50 HJAA CC(C)CN(CC(C)C)C(=O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)O 4952114 WEHGXEFRQQZVBQ-SNDHGLFQSA-N 405.538 4.735 0 50 HJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)c2ccccc2C)cc1 5102463 QSLQPGKOCPINCF-UHFFFAOYSA-N 422.550 4.754 0 50 HJAA COc1ccc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3S2)cc1O 5441717 LPESUUTXLJEIKH-HXUWFJFHSA-N 409.463 4.726 0 50 HJAA O=C(c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C(=O)CCc2ccncc2)C1 11661133 IBEZGNSVEUPEIS-JOCHJYFZSA-N 414.505 4.928 0 50 HJAA CCOCc1cc(CN2CCC[C@](CO)(CCCc3ccccc3)C2)ccc1OC 12074077 VYFUTFOEZCNQRH-AREMUKBSSA-N 411.586 4.829 0 50 HJAA Cc1cc2cc(C(=O)N(C)C[C@H]3CCCN(CCc4ccc(F)cc4)C3)ccc2o1 12587564 SDIFCODNZRSHGC-HXUWFJFHSA-N 408.517 4.907 0 50 HJAA O=C(Nc1ccc2c(c1)CCC2)c1cnn2c1N[C@H](c1ccco1)C[C@@H]2C(F)(F)F 13124475 MVMOSZFLDVTONJ-FUHWJXTLSA-N 416.403 4.877 0 50 HJAA aggregator CC[C@H](NC(=O)c1c(C)n(CCc2ccccc2OC)c(C)cc1=O)c1cccs1 14974553 OQABPXXKEMNWOY-IBGZPJMESA-N 424.566 4.659 0 50 HJAA COCCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(C)c(C)c3)nc21 20605577 RHPXDFLRYOUCCJ-UHFFFAOYSA-N 423.460 4.793 0 50 HJAA COc1ccccc1N1CCN([C@H]2CCCN(Cc3cc4ccccc4s3)C2)CC1 23373797 XHMUCLNWBZQDLQ-NRFANRHFSA-N 421.610 4.697 0 50 HJAA COc1cccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cccc(OC)c2OC)c1 25782517 SJKKQECZBQOZOQ-SQJMNOBHSA-N 416.477 4.955 0 50 HJAA NC(=O)c1cccc(Oc2ccc(NC(=O)C3=Cc4cc(Cl)ccc4OC3)cc2)c1 170623457 YLSWOCWBVSNBNC-UHFFFAOYSA-N 420.852 4.646 0 50 HJAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(F)cc2)cc1OC 239412548 SVCVXAKNHHJAQL-RDPSFJRHSA-N 404.441 5.085 0 50 HJAA CSc1ccc2cc(CN3CCC([C@H](O)c4cccs4)CC3)c(O)nc2c1 952981326 VUSYOSDHTGKHTJ-FQEVSTJZSA-N 400.569 4.669 0 50 HJAA O=S(=O)(Nc1nccn1-c1ccccc1)c1ccc(Oc2ccc(F)cc2)cc1 1875343485 KUUZHYWVKZHFFP-UHFFFAOYSA-N 409.442 4.605 0 50 HJAA COCc1cc(C)nc2sc([C@H](O)c3ccccc3)c(NC(=O)c3ccco3)c12 719305 JICJGYSOGQXTHB-LJQANCHMSA-N 408.479 4.678 0 50 HJAA CCCC(=O)Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1 1131687 JUGMDTUCPBPFFR-UHFFFAOYSA-N 411.552 4.716 0 50 HJAA O=C(CSc1nc2ccccc2[nH]1)c1ccc(OC(F)F)cc1OC(F)F 1190096 YYBIQSJVAMOOTK-UHFFFAOYSA-N 400.353 4.741 0 50 HJAA Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)cc1 1233148 HWGHWXQYBKHVPJ-UHFFFAOYSA-N 404.495 4.791 0 50 HJAA Cn1c(SCC(=O)n2c3c(c4ccccc42)CCCC3)nnc1-c1ccccc1 2835636 AJEVZQPGYWUQCE-UHFFFAOYSA-N 402.523 4.748 0 50 HJAA CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(NC(C)=O)cc3)n2)s1 2877859 CULSSFOXSMRMIO-UHFFFAOYSA-N 401.517 4.626 0 50 HJAA Cc1[nH]c2ccccc2c1CCNC(=O)/C(=C/c1ccccc1)NC(=O)c1ccccc1 3619218 DMLYVMTXJKRTKR-BWAHOGKJSA-N 423.516 4.606 0 50 HJAA CCC[C@@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1 5050664 VNAUKIJIWHOCLZ-CQSZACIVSA-N 408.951 4.676 0 50 HJAA COc1ccc(C(=O)[C@@H]2CCCN(C(=O)CCc3nc4ccccc4s3)C2)c(C)c1 11712860 KTYSSLCCWOPTQE-QGZVFWFLSA-N 422.550 4.667 0 50 HJAA COc1ccc(CNCC[C@H]2CCC(=O)N2Cc2cc(C(F)(F)F)ccc2F)cc1 11963323 MJUWTWHJOMLYPU-GOSISDBHSA-N 424.438 4.524 0 50 HJAA COc1ccc(CNCC[C@H]2CCC(=O)N2Cc2ccc(C(F)(F)F)cc2F)cc1 12196575 ZCRDMMUBECUYDR-GOSISDBHSA-N 424.438 4.524 0 50 HJAA Fc1ccc(F)c(CN(CC2CCN(C3CCCC3)CC2)C[C@@H]2CCCO2)c1F 12454747 WNMDDDHXYRSAHS-IBGZPJMESA-N 410.524 4.740 0 50 HJAA Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4cccs4)cc3)nn2)c(C)c1C 13009779 VJVIUYYGGNDRPK-UHFFFAOYSA-N 404.499 4.645 0 50 HJAA CN(Cc1nc2c(s1)CCCC2)CC1CCN(CCc2ccc(F)cc2)CC1 23339984 KNGXDZNDTFSSDI-UHFFFAOYSA-N 401.595 4.548 0 50 HJAA Cc1noc(C)c1[C@H]1CCCN1C(=O)c1cc(-c2ccc(Br)cc2)on1 33269806 XJRDAZAYGMOATI-MRXNPFEDSA-N 416.275 4.686 0 50 HJAA O=C(C1CCN(Cc2c(Cl)cccc2Cl)CC1)N1CCc2ccccc2C1 45771110 WWMZQJAXDVWDGS-UHFFFAOYSA-N 403.353 4.790 0 50 HJAA C[C@H]1CC[C@@H](C)CN1C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 169619794 SJUIOMIHNPPKAB-YQYZPQCESA-N 406.452 4.804 0 50 HJAA CCn1ncc(/C=C2/C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2O)c1C 245240951 VKRFPVDWWWRUGS-SLOZTSSVSA-N 410.602 4.889 0 50 HJAA Clc1ccc(CNc2cccc(-c3cn4c(n3)CCCC4)c2)c(-n2cncn2)c1 792871526 VUVXYSPTLWLSRA-UHFFFAOYSA-N 404.905 4.733 0 50 HJAA COc1cc(-c2onc(N(C)C)c2C(=O)NCC2(CC(C)C)CCC2)ccc1F 1704331343 RKOHWSDISWLRPY-UHFFFAOYSA-N 403.498 4.502 0 50 HJAA CCc1cnoc1C(=O)N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl 2325825544 UPDZJHQBIQNFDN-LJQANCHMSA-N 417.292 4.998 0 50 HJAA O=C(CN1c2ccccc2Sc2ccccc21)Oc1ccc2c(c1)C(=O)CCN2 2325872097 HTOBRGQGEXHDRY-UHFFFAOYSA-N 402.475 4.893 0 50 HJAA O=C(N[C@H](Nc1ccc(Br)cc1)C(=O)c1ccccc1)c1ccccc1 625069 WQOBVRBXAXULBN-FQEVSTJZSA-N 409.283 4.500 0 50 HJAA Cc1cc(C)c(S(=O)(=O)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)c(C)c1 649613 PGPYBFPUYNCYPJ-UHFFFAOYSA-N 424.353 4.964 0 50 HJAA O=C(Nc1ccc(F)cc1F)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 1003062 UWLLJZXOBWRECI-UHFFFAOYSA-N 400.335 4.864 0 50 HJAA O=C(NC1CCCC1)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F 2279171 HIOOIVGLYCLIPF-ZIAGYGMSSA-N 412.843 4.869 0 50 HJAA Cc1ccc(NC(=O)Cn2nc(-c3ccc(Cl)cc3)c3ccccc3c2=O)cc1 2369694 XRKWJJZHZISBHK-UHFFFAOYSA-N 403.869 4.664 0 50 HJAA CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 3864260 ANRGOALEWVPWRX-CVEARBPZSA-N 415.511 4.730 0 50 HJAA COc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(C3CCCCC3)cc2)cc1 4844589 AVTWYINWNMMIKO-UHFFFAOYSA-N 423.509 4.888 0 50 HJAA CCOC(=O)CSc1nnc(-c2cc(-c3ccccc3)nc3ccccc23)n1CC 5622612 GEPZUHZLZXSJPX-UHFFFAOYSA-N 418.522 4.835 0 50 HJAA O=C(Nc1ccccc1Br)N1CCN(Cc2cccc3ccccc23)CC1 13745408 KGAONOWNNQJENC-UHFFFAOYSA-N 424.342 4.952 0 50 HJAA Cc1nn(C)c(Cl)c1CN1CCc2c([nH]c3ccccc23)[C@H]1c1cccc(O)c1 23337755 OKZIWXPBJYCNCC-JOCHJYFZSA-N 406.917 4.717 0 50 HJAA COc1ccc([C@](C)(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 226771880 ITVZVFFSLZZBBQ-VWLOTQADSA-N 417.461 4.534 0 50 HJAA O=C(/C=C/c1c(Cl)cccc1Cl)Nc1cccc(OCCn2ccnc2)c1 2325707873 YCELYXGKOLXOEV-BQYQJAHWSA-N 402.281 4.921 0 50 HJAA C[C@H](NC(=O)c1cncc(-c2ccc(Cl)cc2)c1)[C@@H](O)c1c(F)cccc1F 2325742653 KTGTXMDTDIXAFZ-FKIZINRSSA-N 402.828 4.532 0 50 HJAA Cc1ccc(-n2nc(C(=O)N3C[C@@H]4CCCCC[C@H]43)c3ccccc3c2=O)cc1Cl 2325747194 LQHDKZNSSAOXAE-HRAATJIYSA-N 421.928 4.752 0 50 HJAA Cc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1 1127699 VPBZWIBGWUFQKP-IBGZPJMESA-N 402.475 4.925 0 50 HJAA O=C1c2cccc3c(Br)ccc(c23)C(=O)N1c1cc(Cl)ccc1O 1129967 XAAFEKQVIPNGKF-UHFFFAOYSA-N 402.631 4.762 0 50 HJAA O=C(NCc1cccs1)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1 1517045 WSWPGYQVMMXPLX-UHFFFAOYSA-N 420.391 4.546 0 50 HJAA FC(F)(F)c1cc(-c2cccs2)nc(-n2nc(C(F)(F)F)c3c2CCC3)n1 4881468 SUZNFVILRLDQHU-UHFFFAOYSA-N 404.339 4.917 0 50 HJAA CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H]1C[C@H]1c1ccc(C)cc1 6711147 RIYDYHAYTLTHOZ-OALUTQOASA-N 406.555 4.917 0 50 HJAA O=C(Nc1ccc(N2CCC(NCc3ccco3)CC2)cc1)c1cccc(Cl)c1 11910883 PYCSBIBBGRWAPS-UHFFFAOYSA-N 409.917 4.944 0 50 HJAA CCn1nc(C)c(CN2CCOc3ccc([C@@H](O)CCc4ccccc4)cc3C2)c1C 11998024 GKKWJGDZVVFWPS-VWLOTQADSA-N 419.569 4.581 0 50 HJAA Cc1c(C(=O)NCCc2cccnc2)sc2ncnc(N[C@@H](C)c3cccs3)c12 12151769 LTQJGLPBCPIKLG-AWEZNQCLSA-N 423.567 4.602 0 50 HJAA O=C(N[C@H]1CCCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)C1)c1cc2ccccc2[nH]1 169753362 QONMECBPDKJOQW-SFHVURJKSA-N 419.916 4.610 0 50 HJAA O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3C[C@H]4CCC(=O)c5cccc3c54)ccc21 766597174 ROAGOPRZJMAJNU-KOSHJBKYSA-N 423.468 4.861 0 50 HJAA CCc1c(C)sc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c1C(N)=O 996517 FKCFULIBMLCCQM-UHFFFAOYSA-N 403.891 4.587 0 50 HJAA O=C(CSCc1cccc(Cl)c1)Nc1ccccc1C(=O)NCc1ccco1 1148700 FLHKMEKZAKGQPC-UHFFFAOYSA-N 414.914 4.735 0 50 HJAA Cc1cccc(C(=O)Nc2c(C(=O)NCc3ccco3)sc3nc(C)cc(C)c23)c1 1428493 FFXWPACDCNCRBG-UHFFFAOYSA-N 419.506 4.997 0 50 HJAA Cc1nnc2sc(-c3ccc(NC(=O)CC45CC6CC(CC(C6)C4)C5)cc3)nn12 5065102 IVEXNFWUGAKZPI-UHFFFAOYSA-N 407.543 4.706 0 50 HJAA Cc1nn(C)c2nc(C3CC3)cc(C(=O)Nc3ccc(OC(F)F)c(Cl)c3)c12 13960932 QSFPLXNFXBZXKY-UHFFFAOYSA-N 406.820 4.661 0 50 HJAA CCN(CC)CCn1c(=N)n(CCOc2ccc(C(C)(C)C)cc2)c2ccccc21 20069485 JMMHUBZWCGFECS-UHFFFAOYSA-N 408.590 4.641 0 50 HJAA O=C(c1cc2ccccc2[nH]1)N1CCCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1 169764814 VIZFWYHRBXALHH-UHFFFAOYSA-N 419.916 4.564 0 50 HJAA Cc1occc1-c1nnc(SCC2CCN(C(=O)OCc3ccccc3)CC2)o1 170601450 ZUESAJVCKZTJCP-UHFFFAOYSA-N 413.499 4.779 0 50 HJAA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1c1ccc(Sc2ccc(Cl)cc2)cc1 239135302 LAKVKYNDFCWXOZ-HQZQWKOLSA-N 407.922 5.049 0 50 HJAA O=C(NCCc1ccccc1)c1ccc(NC(=O)N2CC=C(c3ccccc3)C2)cc1 782564317 WENIHGQWWMEEPB-UHFFFAOYSA-N 411.505 4.590 0 50 HJAA c1ccc2sc(N3CCCN(Cc4cc(CN5CCCC5)cs4)CC3)nc2c1 952960171 CFJOGPKZSPPJEE-UHFFFAOYSA-N 412.628 4.666 0 50 HJAA CC(C)[C@H](CNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C 1848349960 HWIPDTNXZGWVLK-ZDUSSCGKSA-N 401.420 4.597 0 50 HJAA CCOC(=O)Nc1ccc2c(c1)N(C(=O)[C@H](C)N1CCCCC1)c1ccccc1CC2 754987 JPEGIFRJUXCISV-SFHVURJKSA-N 421.541 4.893 0 50 HJAA CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)NC1CCCCC1 818252 MKEDQROECYORKC-UHFFFAOYSA-N 408.571 4.583 0 50 HJAA Cc1sc(NC(=O)c2cnccn2)c(C(=O)OC(C)C)c1-c1ccc(Cl)cc1 2763264 CLPNPURXHILJJL-UHFFFAOYSA-N 415.902 4.984 0 50 HJAA Cc1c(Cl)cccc1NC(=O)COc1ccc(C(=O)NCc2ccccc2)cc1 2838348 DLGUPNBOMLFIPO-UHFFFAOYSA-N 408.885 4.596 0 50 HJAA CCCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(Br)c2)cc1 2996342 KEADLNOAYHPWJS-UHFFFAOYSA-N 406.276 4.667 0 50 HJAA O=C1OC(c2ccccc2F)=N/C1=C\c1cccc(OC(=O)c2ccccc2F)c1 4819926 URPWFOHJXYVELF-MOSHPQCFSA-N 405.356 4.529 0 50 HJAA Cc1cc(S[C@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)nc(C(C)C)n1 5536902 LXWJKFPJEXZMHU-AWEZNQCLSA-N 408.738 4.720 0 50 HJAA COc1ccccc1NC(=O)[C@@H]1CC12CCN(Cc1c(F)cccc1Cl)CC2 11788515 XHKVJDQVCDDWOH-INIZCTEOSA-N 402.897 4.729 0 50 HJAA O=C(CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)NCc1cccc(Cl)c1 11869004 YRHQBWLFMVQEAC-RUZDIDTESA-N 420.940 4.781 0 50 HJAA CCOc1cc(CN[C@H]2CCCc3c2cnn3-c2cc(F)cc(F)c2)ccc1OC 12058642 MZXHCSPOWBBOEH-FQEVSTJZSA-N 413.468 4.725 0 50 HJAA COc1cc(CN2CCC[C@H](C(=O)c3cccc(C(F)(F)F)c3)C2)cc2c1OCO2 12454875 YUNNFRFWIONAQY-INIZCTEOSA-N 421.415 4.538 0 50 HJAA COc1cccc(CN(CCc2ccc3c(c2)OCO3)Cc2cccc(OC)c2)c1 19794753 PILXUGYHPJXXIV-UHFFFAOYSA-N 405.494 4.677 0 50 HJAA CCOc1ccc(C(=O)N2CCC[C@@H]2c2nc(-c3ccccc3)no2)cc1OCC 263615186 BBCHHJCOKOFJFI-GOSISDBHSA-N 407.470 4.511 0 50 HJAA O=C(N1CCCC1)N1CCC(n2ccnc2-c2ccc(CC(F)(F)F)cc2)CC1 1857685512 WNNWOQZOYRWDQN-UHFFFAOYSA-N 406.452 4.508 0 50 HJAA CN(Cc1cccnc1)c1cccc(Cl)c1CNC(=O)N1CCC[C@H]1c1ccc[nH]1 1875261136 SNHOIEXEQCMHMN-QFIPXVFZSA-N 423.948 4.746 0 50 HJAA CC(C)Oc1ccc(NC(=O)c2cc3cc(Br)ccc3oc2=O)cc1 951036 RIUCHYGXJAQOBI-UHFFFAOYSA-N 402.244 4.595 0 50 HJAA CCOC(=O)c1c(NC(=O)CCc2ccc(OC)cc2)sc2c1CC[C@@H](C)C2 1112706 YJWNSYCJDOAMKH-CQSZACIVSA-N 401.528 4.630 0 50 HJAA O=C(CCc1nc(-c2ccc(Cl)cc2)no1)OCc1ccc(Br)cc1 1113892 QECUPWKFOJHUND-UHFFFAOYSA-N 421.678 4.829 0 50 HJAA Cn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(Cl)c1 1128104 UFKZEZHBCVCYTE-UHFFFAOYSA-N 422.941 4.943 0 50 HJAA Cc1ccccc1C(=O)Nc1ccc(Cl)c(CN2C(=O)c3ccccc3C2=O)c1 1147174 DEAVGVMZJQGFAC-UHFFFAOYSA-N 404.853 4.697 0 50 HJAA CCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@@](C)(CC)OC3 1172080 FIHXUAARXMNYRD-OAQYLSRUSA-N 416.568 4.809 0 50 HJAA O=C(Oc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1)c1ccccc1 1234481 LUPWZLAVQUPVGL-UHFFFAOYSA-N 403.459 4.860 0 50 HJAA CC(C)(C)[C@H]1CCc2c(sc3c2c(=O)n(Cc2ccccc2)c2n[nH]c(=S)n32)C1 2276848 SHFAKUIMEINUHI-AWEZNQCLSA-N 424.595 4.968 0 50 HJAA CC1CCN(c2ccccc2NC(=O)c2cccc(I)c2)CC1 2887485 ZWMGLFPRNYIZPE-UHFFFAOYSA-N 420.294 4.780 0 50 HJAA COc1ccccc1OCC(=O)Nc1c(C(=O)c2ccc(C)cc2)oc2ccccc12 3655293 AMOHKWGMQKJSLB-UHFFFAOYSA-N 415.445 4.998 0 50 HJAA COC(=O)c1c(NC(=S)N2c3ccccc3C[C@H]2C)sc2c1CC[C@@H](C)C2 5986448 MNFBQWVXAGLTSH-CHWSQXEVSA-N 400.569 4.808 0 50 HJAA CCOC(=O)CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1 6046828 TZCHQSWUWMRNOH-UHFFFAOYSA-N 406.916 4.857 0 50 HJAA O=C(NCCc1ccccc1)c1cnn2c1N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 8660810 XAMHOAKMLCKEJP-WBVHZDCISA-N 420.460 4.577 0 50 HJAA CCn1c(Cc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 10300159 YKGTYUIGSOCCME-UHFFFAOYSA-N 421.353 4.926 0 50 HJAA CCOC(=O)C1(Cc2ccccc2Cl)CCN(C(=O)CCc2ccccc2)CC1 11843020 PBCLSUGRZCARHR-UHFFFAOYSA-N 413.945 4.687 0 50 HJAA COCCN(Cc1cc2cc(C)ccc2nc1N1CCCC1)C(=O)c1ccc(C)s1 12041232 QSMUWGXGBUYRJG-UHFFFAOYSA-N 423.582 4.802 0 50 HJAA COc1ccc2cc(C(=O)[C@@H]3CCCN(Cc4c(C)nn(C)c4Cl)C3)ccc2c1 15062470 AVUJVNNDPCIDDB-LJQANCHMSA-N 411.933 4.639 0 50 HJAA CCOc1ccc(CN2CCC[C@@H](C(=O)c3cccc(C(F)(F)F)c3)C2)cc1CO 19743367 XUNBNGCSHSXQRB-GOSISDBHSA-N 421.459 4.691 0 50 HJAA CCC[C@@H](Nc1nc2ccccc2cc1C)c1ccc(C(=O)NCCC(=O)O)cc1 146533515 KQBQZWBDDOVGRD-HXUWFJFHSA-N 405.498 4.701 0 50 HJAA CCc1ccc(C2=CCN(CC(=O)N[C@@H](c3ccccc3)c3nccs3)CC2)cc1 170591531 ONDJYLUBAYKQFF-DEOSSOPVSA-N 417.578 4.700 0 50 HJAA CC(C)c1noc2ncc(C(=O)N3CCC([C@@H](O)c4ccc(Cl)cc4)CC3)cc12 170623577 YMUOIHXNQKUXSI-FQEVSTJZSA-N 413.905 4.585 0 50 HJAA O=C(CCc1ccsc1)N1CCC[C@]2(CCc3cnc(-c4ccccc4)nc32)C1 1704332557 SEDOGKOCMCOAIL-DEOSSOPVSA-N 403.551 4.644 0 50 HJAA COc1cc(Cl)ccc1CNC(=O)N1CCC(c2cccc3cnccc23)CC1 1875264045 JBZUENKQPSCBTB-UHFFFAOYSA-N 409.917 4.986 0 50 HJAA O=C(NCc1ccnn1[C@@H]1CC1(F)F)N(Cc1ccc(Cl)c(Cl)c1)C1CC1 1875337360 XQJDSNHKIAYWFK-MRXNPFEDSA-N 415.271 4.644 0 50 HJAA CCOc1ccc2nc(S[C@@H]3CC(=O)N(c4cccc(Cl)c4)C3=O)sc2c1 943220 WGDDEMRUVPPISX-MRXNPFEDSA-N 418.927 4.773 0 50 HJAA CC(C)Oc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 2230437 UUDRIWQQWYQKJQ-UHFFFAOYSA-N 408.420 4.582 0 50 HJAA CSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 2875657 BGJLFUPACLLCSI-UHFFFAOYSA-N 416.499 4.601 0 50 HJAA Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3ccc(F)cc3)cc2)cc1 2885174 VAMKDXZULNSKOU-UHFFFAOYSA-N 412.486 4.506 0 50 HJAA COc1ccccc1C(=O)O/C(=C/c1nc2ccccc2n1C)c1ccccc1OC 4855336 ISTNBXVJNQXWSJ-XQNSMLJCSA-N 414.461 4.946 0 50 HJAA O=C(COc1ccccc1)N(Cc1cccnc1)C[C@H]1CCCN(C2CCCCC2)C1 12447866 BGNIKHYSZSXTBI-QHCPKHFHSA-N 421.585 4.534 0 50 HJAA CN(CCC12CC3CC(CC(C3)C1)C2)C(=O)c1cn(Cc2cccc(Cl)c2)nn1 12580957 LBPXIDRKJFIRGR-UHFFFAOYSA-N 412.965 4.658 0 50 HJAA COc1cccc(OC)c1CN1CCC[C@@H](c2[nH]ncc2-c2ccc(F)cc2F)C1 20166458 KLEZYWRIVIDUSE-OAHLLOKOSA-N 413.468 4.752 0 50 HJAA CCc1cc(C(=O)Nc2nn(-c3ccc(F)cc3)c3cccc(OC(C)C)c23)n(C)n1 72427227 SQDIFRCDSGRVMG-UHFFFAOYSA-N 421.476 4.500 0 50 HJAA CCCCC[C@@H]1CCN2c3c1cc(C(=O)O)cc3[C@@H]1C=CC[C@H]1[C@H]2c1ccccc1 239274666 ANMAACIIBRSHFM-PXOHRUDZSA-N 401.550 6.673 0 50 HJAA O=C1C[C@@H](c2cccc(O)c2)c2c(ccc3c(=O)c(-c4ccc(F)cc4)coc23)O1 253414826 YSOTZFBFYODJOJ-SFHVURJKSA-N 402.377 4.746 0 50 HJAA biogenic O=C(c1ccnc(NC[C@@H]2CCOCC23CCC3)c1)N1CCSC12CCCCC2 1875361194 TZDWIYLZIHOHAE-IBGZPJMESA-N 415.603 4.550 0 50 HJAA Cc1[nH][nH]c(=NC(=O)Nc2c(C)c(C(C)(C)C)nn2-c2ccccc2)c1CC(C)C 2325839992 LEEYRJZFWHVIMS-UHFFFAOYSA-N 408.550 4.774 0 50 HJAA Cc1ccc(C)c(Cn2c(=O)n(-c3ccccc3)c(=O)c3c4c(sc32)CCCC4)c1 2689119 FMIWLZYTBJOEPJ-UHFFFAOYSA-N 416.546 4.758 0 50 HJAA CCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)c1 2881907 HVJBFQPLJIELOG-UHFFFAOYSA-N 411.914 4.969 0 50 HJAA O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1cccs1 2971806 LUYCOCIKJHVGMF-UHFFFAOYSA-N 411.533 4.857 0 50 HJAA COc1ccc(C(=O)N/C(=C\c2ccc(Cl)cc2)C(=O)NC2CCCCC2)cc1 5012064 KMVVRYVFHYFXPX-QNGOZBTKSA-N 412.917 4.568 0 50 HJAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)c1ccccc1Cl 9355069 PJENPCCRAGFXHE-UHFFFAOYSA-N 422.897 4.978 0 50 HJAA O=C(Nc1ccc(N2CCC(NCCc3ccc(F)cc3)CC2)cc1)C1CCCC1 11785845 IWLMVGHBXPIASU-UHFFFAOYSA-N 409.549 4.756 0 50 HJAA Cc1nc2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)Cc2ccsc2)CC1 12151238 MIHCARVVLALFEP-UHFFFAOYSA-N 407.461 4.831 0 50 HJAA COc1cc(C(=O)N2CCC[C@@H](c3ccccc3)CC2)ccc1OC1CCN(C)CC1 12593921 YBPOIGQHFZVKAZ-OAQYLSRUSA-N 422.569 4.578 0 50 HJAA CC[C@@H](NC(=O)c1c(C)n(CCc2ccccc2OC)c(C)cc1=O)c1cccs1 14974550 OQABPXXKEMNWOY-LJQANCHMSA-N 424.566 4.659 0 50 HJAA Cc1nc(N2CCC[C@H](NCc3c(F)cccc3F)CC2)nc2ccc(F)cc12 14988947 WGCBEDSESDNIFF-INIZCTEOSA-N 400.448 4.504 0 50 HJAA O=C1c2ccccc2N[C@@H](c2cn[nH]c2-c2ccc(Cl)cc2)N1Cc1cccnc1 139552984 SBSQVJGUOMIKBY-JOCHJYFZSA-N 415.884 4.892 0 50 HJAA Cc1ccc(-c2cc(N3CCCN(C(=O)Cc4ccccc4Cl)CC3)[nH]n2)cc1C 169753122 IJOAFDOVYKQFCQ-UHFFFAOYSA-N 422.960 4.628 0 50 HJAA CC[C@@H](C(=O)N1CCCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1)c1ccccc1 169779540 NXJAJZJMUUSZET-OAQYLSRUSA-N 422.960 4.963 0 50 HJAA Cc1cccc([C@H]2CCCCCN2C(=O)c2cccc(NC(=O)[C@@H]3CCCO3)c2)c1 170630385 JRZNROIBPINRIP-PKTZIBPZSA-N 406.526 4.870 0 50 HJAA Cc1ccccc1[C@@H]1C[C@@H](C)N(C(=O)C(=O)Nc2nc(-c3ccccc3F)cs2)C1 170634783 UPLITLROELVYKX-HZPDHXFCSA-N 423.513 4.601 0 50 HJAA CC(=O)c1cccc(N2C(=O)[C@@H]3[C@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)c1 239439268 ZRLFIXJRKNCCHY-QEGGNFSNSA-N 421.496 5.132 0 50 HJAA Cc1ccccc1N1O[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]2[C@H]1c1cccs1 240122370 VXIZPLTWUXWILF-ZCNNSNEGSA-N 424.909 4.761 0 50 HJAA Cc1nc(-c2cccc(NC(=O)N3C[C@H](c4ccccc4)[C@H]4CCCC[C@H]43)c2)n[nH]1 486543880 YBKNVLQBTMVTNR-YPAWHYETSA-N 401.514 4.970 0 50 HJAA Cc1nccc(-c2ccccc2)c1C(=O)N1CCC[C@@H](c2nc(CC(C)C)no2)C1 952969063 QOAXPRHKVHWDNR-LJQANCHMSA-N 404.514 4.658 0 50 HJAA O=C(NCC1(c2ccc(C(=O)O)cc2)CC1)OCC1c2ccccc2-c2ccccc21 1857779150 VSABLQQOWRLOOF-UHFFFAOYSA-N 413.473 4.955 0 50 HJAA Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)Nc1c(C)nn(C(F)F)c1C 1875252130 MDOPZGUEVMTHNB-MDZDMXLPSA-N 405.836 4.694 0 50 HJAA CC(=O)N1CC[C@H](CN(C)C(=O)Nc2cccc(-c3ccc(C(C)(C)C)cc3)c2)C1 2325704760 SLMSMFMWCRADED-LJQANCHMSA-N 407.558 4.983 0 50 HJAA CC(C)CNC(=O)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 865919 NRSAJFVMUSVWFX-GXSJLCMTSA-N 406.861 4.644 0 50 HJAA Cc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)c1 1072618 PAVKHEAAFANCGV-UHFFFAOYSA-N 400.887 4.702 0 50 HJAA Cc1ccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)c(C)c1 1143548 KGOOGYYQDBIION-UHFFFAOYSA-N 422.550 4.754 0 50 HJAA CC1(C)C(=O)[C@](C)(Cc2ccc(Br)cc2)C(=O)O[C@H]1c1ccccc1 1151010 XQFLKNARSCCVNV-UWJYYQICSA-N 401.300 4.891 0 50 HJAA Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)ccc2Cl)c1 1164272 ZDFXJWPOIFJGLB-UHFFFAOYSA-N 400.887 4.702 0 50 HJAA CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1C[C@](C)(CC)OC2 1187305 WFEAWYSRQJYMJH-FQEVSTJZSA-N 404.557 4.975 0 50 HJAA CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3s2)sc(C)c1C 1794952 DSCRJHHTHYQEDM-UHFFFAOYSA-N 406.554 4.882 0 50 HJAA CCN1CCN(C(=O)c2ccc(-c3nc4ccccc4nc3-c3ccccc3)cc2)CC1 5050111 CQVKSBFSZWVBNP-UHFFFAOYSA-N 422.532 4.742 0 50 HJAA OC[C@@]1(Cc2ccccc2F)CCCN(Cc2c[nH]nc2-c2ccc(Cl)cc2)C1 12304991 QSOKNQGUARFZGB-HSZRJFAPSA-N 413.924 4.686 0 50 HJAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)NC2CCCCCC2)c1 12576910 HMBBUWKURXSUCO-UHFFFAOYSA-N 414.590 4.934 0 50 HJAA CC[C@@H](Nc1ncnc2sc(C(=O)NCc3cccnc3)c(C)c12)c1cccs1 15005712 SHZAMDRLAOQBOU-OAHLLOKOSA-N 423.567 4.949 0 50 HJAA CN(Cc1c[nH]nc1-c1cccc(F)c1)C[C@H]1CCCN(CCc2ccc(F)cc2)C1 20205458 RJCGXRRJUWUPCH-HXUWFJFHSA-N 424.539 4.741 0 50 HJAA Clc1cccc(N2CCN([C@H]3CCCN(Cc4c[nH]c5ccccc45)C3)CC2)c1 20600943 ZTWWAFBHFKSVSA-QFIPXVFZSA-N 408.977 4.608 0 50 HJAA CC(=O)Nc1ccc(CN2CCC[C@H](c3nc(C)ncc3-c3ccc(F)cc3)C2)cc1 20994579 MGFMYFFZPHNMSM-NRFANRHFSA-N 418.516 4.929 0 50 HJAA CSc1cccc(NC(=O)Nc2ccc(Nc3ccc(-n4cccn4)nn3)cc2)c1 65365019 VSKPQDZKGNJLPC-UHFFFAOYSA-N 417.498 4.772 0 50 HJAA O=C(Nc1cccc(-c2cccc(Cl)c2)c1)C1CCN(C(=O)c2ccccn2)CC1 76981643 FIXQMVBYVVAOFE-UHFFFAOYSA-N 419.912 4.893 0 50 HJAA CCOC(=O)c1csc([C@H]2CCCN2C(=O)c2cc(SC)ccc2Cl)n1 170611816 HSLOEOCHRKKYRQ-OAHLLOKOSA-N 410.948 4.672 0 50 HJAA C[C@@H](NC(=O)Nc1c(Oc2ccc(Cl)cc2)ccc2ncccc12)c1nc[nH]n1 493964218 BTMNDWRPIDHQKN-GFCCVEGCSA-N 408.849 4.681 0 50 HJAA CCc1nc(C(=O)N[C@@H]2CC[C@@H]3CCC[C@@H]3C2)nn1-c1c(Cl)cccc1Cl 1353524049 WYNIKCRMEFAZDX-BFHYXJOUSA-N 407.345 4.835 0 50 HJAA CCc1cccc2c(C(=O)COC(=O)c3ccn(-c4cccc(Cl)c4)n3)c[nH]c12 2325874686 XDPLRFURMJRAJZ-UHFFFAOYSA-N 407.857 4.609 0 50 HJAA CCN(CC)CCn1c(NC(=O)c2ccc(Cl)cc2Cl)nc2ccccc21 754655 DKJFMGGAYKDPSK-UHFFFAOYSA-N 405.329 4.937 0 50 HJAA CCOC(=O)[C@H](Cc1ccc(Br)cc1)Sc1nc2ccccc2[nH]1 1184537 POJGIDXPRWAXMU-INIZCTEOSA-N 405.317 4.592 0 50 HJAA CCOC(=O)c1ccc(NC(=O)Nc2cnn(Cc3c(F)cccc3Cl)c2)cc1 2851672 GLYQYWFKLXYTBW-UHFFFAOYSA-N 416.840 4.545 0 50 HJAA CCOc1ccc(NC(=O)c2c(C)nn(-c3ccc(F)cc3)c2-n2cccc2)cc1 6940209 PLEFJSUCKRWHBY-UHFFFAOYSA-N 404.445 4.762 0 50 HJAA Cc1occc1C(=O)N1CCC(CCC(=O)N2CCC(Cc3ccccc3)CC2)CC1 11662544 VOIFNTHQXFDSDF-UHFFFAOYSA-N 422.569 4.702 0 50 HJAA O=C(c1cc(C2CC2)n[nH]1)N1CCc2c([nH]c3ccccc23)[C@H]1c1cc(F)ccc1F 11663672 IRHGBFHKBLAKII-HSZRJFAPSA-N 418.447 4.835 0 50 HJAA CN(C[C@H]1Cc2ccccc2O1)C(=O)c1ccc2oc(CCc3ccccc3)nc2c1 12057036 GZJVYNWGZDWLIG-OAQYLSRUSA-N 412.489 4.689 0 50 HJAA COc1ccc(CC[C@H](C)N2CCOc3c(cc(-c4cccnc4)cc3OC)C2)cc1 12183574 ZNRHHWYQCVGWMI-IBGZPJMESA-N 418.537 4.982 0 50 HJAA O=C(c1ccc2oc(-c3cccc(F)c3)nc2c1)N1CCC(O)(c2ccccc2)CC1 12298665 WMOHWNUWXUJGNZ-UHFFFAOYSA-N 416.452 4.758 0 50 HJAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1)C1CCN(C(=O)C2=CCCC2)CC1 14882845 QNLMPTSKWMHECQ-QFIPXVFZSA-N 422.594 4.780 0 50 HJAA OCCOc1ccc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2ccc(F)cc2)cc1 14974694 FCNHKCUCKDHVJU-SANMLTNESA-N 416.496 4.826 0 50 HJAA COCCN(Cc1cc2cc(C)ccc2nc1N1CCCC1)C(=O)c1ccccc1F 14996316 WQVLOENUYKENBA-UHFFFAOYSA-N 421.516 4.571 0 50 HJAA CN1C[C@H](c2ccccc2)CC2(CCN(C(=O)c3ccc(Cl)cc3F)CC2)C1 96140179 SUNPLEBVDOVAFZ-GOSISDBHSA-N 400.925 4.821 0 50 HJAA CCOc1ccc(-c2nc(C(=O)N3CCC(n4cc(Cl)cn4)CC3)cs2)cc1 170593394 ZZJAGBQAKFIVCK-UHFFFAOYSA-N 416.934 4.536 0 50 HJAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 197187248 WNJXBOGCYMJUMP-OUGDQKSWSA-N 423.553 4.840 0 50 HJAA Cn1ccc2c(NC(=O)CSCc3ccc(Cl)cc3Cl)cccc2c1=O 225713684 QHALYNVKGLJAGY-UHFFFAOYSA-N 407.322 4.717 0 50 HJAA Cc1cc(=O)oc2c(C)c(OC(=O)[C@@H](CCC(C)C)NC(=O)OC(C)(C)C)ccc12 1772492551 GGUKFSXFFKDSFR-QGZVFWFLSA-N 417.502 4.645 0 50 HJAA OCCn1cc(Nc2nc(/C=C/c3ccccc3)nc3sc4c(c23)CCCC4)cn1 1875300030 IANKACAZKJAFTP-ZHACJKMWSA-N 417.538 4.673 0 50 HJAA CN(C)c1nc2sc(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)cc2s1 2325822717 KJGQKBYDPBWGKG-UHFFFAOYSA-N 421.975 4.761 0 50 HJAA CC[C@@H]1CCCCN1C(=O)c1cnn2c(C(F)F)cc(-c3ccc(OC)cc3)nc12 815367 YHWSFYAYJWAPFH-OAHLLOKOSA-N 414.456 4.747 0 50 HJAA C[C@H](Oc1ccc(C(=O)NC2CCCCC2)cc1)C(=O)OCc1ccccc1Cl 1913219 KOOGWGXQRKFYDE-INIZCTEOSA-N 415.917 4.913 0 50 HJAA COc1ccc([C@@H]2CC(c3cccs3)=NN2S(=O)(=O)c2ccc(C)cc2)cc1 4176792 ZOHDWKZHQLDEQI-FQEVSTJZSA-N 412.536 4.605 0 50 HJAA O=C(Nc1ccc(Oc2ccccc2F)cc1)[C@@H]1CCCCN1C(=O)c1cccnc1 12112048 CSXHNQAFWMKENU-NRFANRHFSA-N 419.456 4.646 0 50 HJAA COc1ccc(CC(=O)N2CCC(n3c(C4CCC4)nc4cc(F)ccc43)CC2)cc1 12242353 YJAOSQOUCMTQQU-UHFFFAOYSA-N 421.516 4.858 0 50 HJAA COc1cccc(NC(=O)CCC2CCN(C(=O)c3cc4ccccc4cn3)CC2)c1 12297522 NWMACXFGCSXKEN-UHFFFAOYSA-N 417.509 4.515 0 50 HJAA O=C(CC[C@H]1CCCN(Cc2nc3c(s2)CCCC3)C1)Nc1ccccc1F 12709131 JQWTZCKSODGVGQ-MRXNPFEDSA-N 401.551 4.792 0 50 HJAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)c2ccccc2F)CC1 12710412 OSWNYVLDYNIWRP-UHFFFAOYSA-N 412.549 4.845 0 50 HJAA COc1ccccc1CCC(=O)N1CCC[C@@H](C(=O)c2cccc3ccccc23)C1 12711079 DYNFBKNRFSNWNN-OAQYLSRUSA-N 401.506 4.903 0 50 HJAA O=C(Nc1nn(-c2ccccc2)c(O)c1C1=NCCCCC1)c1ccccc1Cl 102265056 SWZCGQDJYOQHMY-UHFFFAOYSA-N 408.889 4.847 0 50 HJAA Nc1ccc(Oc2ccnc3cc(-c4ccc(C5OCCO5)cn4)sc23)c(F)c1 113135608 FDOVNWKUAOUPQM-UHFFFAOYSA-N 409.442 4.917 0 50 HJAA CC(C)(C)OC(=O)NC1CCN(Cc2nc(C3CCC(F)(F)CC3)cs2)CC1 225452032 OBTURNSRMDRQTQ-UHFFFAOYSA-N 415.550 4.925 0 50 HJAA COc1ccc(NC(C)=O)cc1N(C(=O)/C=C/c1cccc2cccnc12)C(C)C 225661140 UDSRFLKLJLXJJR-JLHYYAGUSA-N 403.482 4.657 0 50 HJAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4Cc5c(c(C)nn5C(C)=O)[C@@]4(C)CC[C@H]32)C1 252694472 LFSRWPRCKLPVBQ-XWOBKLQRSA-N 410.558 4.760 0 50 HJAA biogenic O=C(c1ccncc1)N(Cc1cccc(OCCc2ccsc2)c1)C[C@H]1CCCO1 299785400 ZKEWLQGAYZTWSI-HSZRJFAPSA-N 422.550 4.586 0 50 HJAA O=S(=O)(Cc1ccc(Cl)nc1)NC1(Cc2ccc(Cl)cc2Cl)CCC1 2325820339 PGKDJSXVARNUTA-UHFFFAOYSA-N 419.761 4.627 0 50 HJAA CCOC(=O)c1c(NC(=O)COc2ccccc2Cl)sc2c1CC[C@@H](C)C2 636740 MTJXMHJOTBTKTQ-GFCCVEGCSA-N 407.919 4.721 0 50 HJAA O=C(NCc1ccncc1)c1cc(-c2ccccc2)nc2ccc(Br)cc12 2760309 OPLFIJXJRNOQPU-UHFFFAOYSA-N 418.294 4.989 0 50 HJAA O=S(=O)(NCCOc1ccccc1Cl)c1ccc2oc3ccccc3c2c1 2995231 TUTYMJUZQKHXHF-UHFFFAOYSA-N 401.871 4.597 0 50 HJAA CCCOc1ccc(C(=O)Nc2cc(-c3nn4c(CC)nnc4s3)ccc2C)cc1 5068925 VGAQGPYGEUYDFW-UHFFFAOYSA-N 421.526 4.765 0 50 HJAA CC[C@H]1CN(Cc2cn(-c3ccccc3C)nc2-c2ccc(OC)c(F)c2)CCO1 72420312 RFFIYARYUUYBJD-FQEVSTJZSA-N 409.505 4.606 0 50 HJAA Cc1sc(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)nc1-c1ccc(Cl)cc1Cl 245228052 ZYJKAIFSLASNEB-FCIDVOKBSA-N 423.321 4.887 0 50 HJAA Brc1ccccc1-c1noc(-c2ncn3c2CO[C@H](c2ccccc2)C3)n1 263618918 WDVQUILPCYPAAG-KRWDZBQOSA-N 423.270 4.634 0 50 HJAA CN(C[C@@H]1CC(=O)N(C2CCCC2)C1)C(=O)Nc1ccccc1Oc1ccccc1 827879890 IKPDGORPZAWMON-SFHVURJKSA-N 407.514 4.734 0 50 HJAA CN(Cc1ccc2nc(NC(=O)c3cc(-c4ccccc4)nn3C)sc2c1)C1CC1 1776002860 IOFJBLSOAJOLKF-UHFFFAOYSA-N 417.538 4.543 0 50 HJAA C[C@H]1CCCCN1CCCNC(=O)N[C@H](C)c1ccc(Oc2cccnc2)c(F)c1 1875260900 DXAYMXSXPCZUFF-ZWKOTPCHSA-N 414.525 4.638 0 50 HJAA CC(C)(C)C(=O)N1CCC[C@H](C(=O)Oc2ccc(NC(=O)Nc3ccccc3)cc2)C1 1875265394 PPSCTZJJXYJNPY-KRWDZBQOSA-N 423.513 4.521 0 50 HJAA Cc1ccc(-c2nc([C@H]3C[C@]34CCOC4)n(-c3cccc(Br)c3)n2)cc1 1875349346 ULNQUBGJIXEZDO-NQIIRXRSSA-N 410.315 4.899 0 50 HJAA CCc1cccc(CC)c1NC(=O)CN1CCC[C@H](c2ccc(OC)c(OC)c2)C1 2325860435 IKBZFWJMECBEMB-NRFANRHFSA-N 410.558 4.647 0 50 HJAA COc1cc(CNc2ccc(C)c(Cl)c2)cc(I)c1OC 1119656 NCPDUVSGFQITFG-UHFFFAOYSA-N 417.674 4.882 0 50 HJAA CCOc1ccc(NC(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)cc1 2811576 GDAHYDVLXHSUHZ-MRXNPFEDSA-N 410.417 4.546 0 50 HJAA CCCCNC(=O)/C(=C/c1ccc(OC)cc1)NC(=O)c1cccc2ccccc12 2819524 FFBJCJXWOKPAIR-QJOMJCCJSA-N 402.494 4.536 0 50 HJAA CCOC(=O)Cc1cc(C(=O)c2ccc(OC)cc2)sc1-c1ccc(OC)cc1 3648068 MRRJACDBXBXGEB-UHFFFAOYSA-N 410.491 4.769 0 50 HJAA CC1=NN(C(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)[C@@](O)(C(F)(F)F)C1 4199784 UNEGEQFSZMABOE-IBGZPJMESA-N 419.428 4.744 0 50 HJAA Cc1cc(NC(=O)c2ccc3c(c2)OCO3)n(Cc2ccc(Cl)cc2Cl)n1 4760950 LZXCEJVPRYRDNQ-UHFFFAOYSA-N 404.253 4.528 0 50 HJAA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(N3CCN(C)CC3)c(Cl)c2)c1 4809766 QKEDJPREEDRKHN-UHFFFAOYSA-N 415.965 4.541 0 50 HJAA COc1cccc(-c2cc(C(F)(F)F)nc(-n3nc(C(F)(F)F)cc3C)n2)c1 4881458 ROENFIFMCXMWLE-UHFFFAOYSA-N 402.298 4.684 0 50 HJAA Cc1nnsc1C(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1Cl 12005658 FGTVCRSJQFLETN-IBGZPJMESA-N 408.914 4.769 0 50 HJAA CC(=O)NCCC1CCN(Cc2cn(C)nc2-c2ccc(C3CCCCC3)cc2)CC1 12093758 ISKJDIZNMKOUMZ-UHFFFAOYSA-N 422.617 4.873 0 50 HJAA Fc1cc(F)cc(-n2ncc3c2CCC[C@@H]3NCc2ccc(-n3cccn3)cc2)c1 12193976 GHFGSCOZQCYEQT-QFIPXVFZSA-N 405.452 4.503 0 50 HJAA CN(Cc1nc(-c2cccc(Cl)c2)no1)CC1CCN(Cc2ccccc2)CC1 12431262 YARXYHXAONRMSH-UHFFFAOYSA-N 410.949 4.734 0 50 HJAA Cc1cccc(C)c1OCc1cc(C(=O)N[C@H](c2ccccc2)c2ccncc2)no1 12436348 LGENNEHUDFOCAA-HSZRJFAPSA-N 413.477 4.785 0 50 HJAA Fc1c(F)c(Oc2ccc3c(c2)CCC3)c(F)c(F)c1/C=C/CN1CCOCC1 20638525 MTAFPNZFFNPIOR-GORDUTHDSA-N 407.407 4.869 0 50 HJAA O=c1c2cnc3nc(C4CCCCC4)nn3c2ccn1-c1ccc(Cl)cc1Cl 71385027 IQTCMYKSJBWFFM-UHFFFAOYSA-N 414.296 4.783 0 50 HJAA Cc1nn(C)c(C)c1/C=C1/C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O 118916015 RPEZSVJLASPKQK-FERXLNTNSA-N 410.602 4.715 0 50 HJAA O=C1CCCN1CC[C@@H]1CN(Cc2ccc(Cl)nc2C(F)(F)F)c2ccccc21 170605227 MCIOKFBCAPMRHZ-CQSZACIVSA-N 423.866 4.870 0 50 HJAA Cc1csc(Sc2ccc(NC(=O)Cc3ccccc3[S@@](C)=O)cc2)n1 225615497 UKRAMCSPQIRWKW-AREMUKBSSA-N 402.566 4.521 0 50 HJAA CC(=O)O/C(C)=C1\CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C(=O)C[C@]12C 257347481 IYHMGYUYUFEWDP-DHBKBYPRSA-N 416.558 4.977 0 50 HJAA COc1cccc(Oc2ccc(NC(=O)[C@H]3CCC(=O)N(C4CCCC4)C3)cc2)c1 952979635 UVLJOSFISWVDTN-KRWDZBQOSA-N 408.498 4.607 0 50 HJAA CCN1CCC(N(CCc2ccccn2)Cc2ccc3cccc(Cl)c3n2)CC1 952984250 YFNZTBRWDGSCLZ-UHFFFAOYSA-N 408.977 4.812 0 50 HJAA C[C@@H](NC(=O)CN(C)Cc1cccc(N2CCCC2)c1)c1ccc(Cl)cc1Cl 1875346212 WUZGEFJRPJBRDJ-MRXNPFEDSA-N 420.384 4.903 0 50 HJAA CCOc1ccc(C(=S)N2CCN(c3cccc(Cl)c3)CC2)cc1OCC 1077634 CLLAQFBJVKLCMP-UHFFFAOYSA-N 404.963 4.635 0 50 HJAA CSc1ccc(S(=O)(=O)NCCSCc2c(Cl)cccc2Cl)cc1 2869342 DSPQJLBKTDAPOD-UHFFFAOYSA-N 422.424 4.927 0 50 HJAA COCCN(Cc1cc2ccc(Cl)cc2nc1N(C)C)C(=O)c1sccc1C 14956700 VSGQISBTJYBPPP-UHFFFAOYSA-N 417.962 4.613 0 50 HJAA C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)c1ccccc1 25782042 GYGLOQJFXILQQP-HNNXBMFYSA-N 414.914 4.632 0 50 HJAA O=C(CN1CCN(c2ccccc2)CC1)N1c2ccccc2Sc2ccccc21 35610494 NQSCRHLKEUFXKM-UHFFFAOYSA-N 401.535 4.638 0 50 HJAA CC[C@H](c1ccccc1)[C@@](O)(c1ccc(OCCN(C)C)cc1)c1cccc(O)c1 39397662 BUKANFTWZXJIGD-CLJLJLNGSA-N 405.538 4.762 0 50 HJAA CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4cc(Cl)ccc4C)c3)C(=O)[C@@H]2C1 100821904 YEANPJRPCLWJOU-RBUKOAKNSA-N 408.885 4.746 0 50 HJAA CC(=O)O/C(C)=C1\CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 257347482 IYHMGYUYUFEWDP-FXMUGRCBSA-N 416.558 4.977 0 50 HJAA CC1(C)C[C@H]2[C@H](OC(=O)COCC[Si](C)(C)C)C[C@H]1C[C@H]2O[C@@H]1CCCCO1 257356210 GVQGMUCAZGNVOZ-WXRGLTTHSA-N 412.643 4.621 0 50 HJAA Cc1ccccc1Cn1c(-c2ccccc2)nnc1N1CCN(Cc2ccccc2)CC1 408524844 AAKNFHHSAPNFKC-UHFFFAOYSA-N 423.564 4.624 0 50 HJAA C[C@@]1(c2c(F)cccc2F)C[C@H]1NC(=O)/C=C/c1ccc(OCc2cccnc2)cc1 2325736233 IMNAWYKBWBCEIK-RGIMFIFXSA-N 420.459 4.798 0 50 HJAA CCOC(=O)c1c(NC(=O)COc2c(C)cccc2C)sc2c1CC[C@H](C)C2 643673 PDZAQIXDXXBLFA-ZDUSSCGKSA-N 401.528 4.684 0 50 HJAA Cc1sc2nc(SCc3nc4ccccc4[nH]3)n(Cc3ccco3)c(=O)c2c1C 1049786 LBZBKSKOQQMJKF-UHFFFAOYSA-N 422.535 4.885 0 50 HJAA COc1ccccc1NC(=O)c1c(NC(=O)c2cccnc2)sc2c1CC[C@@H](C)C2 1056217 FPOSDOJPMFHIAT-CQSZACIVSA-N 421.522 4.781 0 50 HJAA O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1 1180059 UEGHHESGNPGCBR-JLHYYAGUSA-N 415.474 4.727 0 50 HJAA OCCCNC(=S)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 2829884 WKRDJNOEBRNXKD-UHFFFAOYSA-N 414.534 4.633 0 50 HJAA O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1c(F)c(F)c(F)c(F)c1F 2845711 SIXDXLZDLINBEJ-UHFFFAOYSA-N 405.282 4.838 0 50 HJAA CCc1ccc(N2C3=[N+](CCCCC3)C[C@@]2(O)c2ccc(Br)cc2)cc1 6791678 SDJYTKLMJDVMQT-JOCHJYFZSA-N 414.367 4.662 0 50 HJAA O=C(c1cn(Cc2cccc3ccccc23)nn1)N1CCCC[C@@H]1c1ccc(F)cc1 12586636 BOJXMEXTGRLWET-XMMPIXPASA-N 414.484 4.986 0 50 HJAA CCCOc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 13302394 QYWIATOAMKSRHN-XIGIHCPSSA-N 409.485 4.872 0 50 HJAA biogenic CN(CC[C@@H](O)c1ccccc1)C(=O)c1ccc2oc(Cc3ccccc3)nc2c1 15062542 DCDNWUPKMDAVMN-JOCHJYFZSA-N 400.478 4.614 0 50 HJAA Fc1c(Cl)cc(Br)c(I)c1Br 65356413 BBBUPVJJGFTMOQ-UHFFFAOYSA-N 414.237 4.609 0 50 HJAA CC[C@H](C(=O)c1ccccc1)[C@@H]1c2cc(Br)ccc2OC(=O)[C@H]1C(C)=O 239331223 KIBXHWGMCRKKCS-ZYSHUDEJSA-N 415.283 4.566 0 50 HJAA Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)N[C@@H]3CCC[C@H](c4ccccc4)C3)C2)c1 1459860723 XSZINGRVYIGMDO-SONWIMMPSA-N 418.581 4.998 0 50 HJAA O=C(c1ccn(-c2ccc(Cl)cc2)n1)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822586 CTDRIGNOTGZNSS-UHFFFAOYSA-N 416.308 4.863 0 50 HJAA CCO[C@@H](c1nc(-c2ccc(Cl)cc2O)nn1[C@H]1CCCOC1)C1CCCC1 2325828477 IDZXVVJJRRIEIA-QFBILLFUSA-N 405.926 4.923 0 50 HJAA COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(OC)cc(OC)c1 657049 XZPLPYPGERMPAT-UHFFFAOYSA-N 411.479 4.780 0 50 HJAA COc1ccc2nc(NC(=O)c3ccccc3-c3ccccc3C(=O)O)sc2c1 1121083 PLMXHBWSPZPZJA-UHFFFAOYSA-N 404.447 4.922 0 50 HJAA CCOc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C)(c5ccccc54)[C@@H]3C2=O)cc1 1225936 VMTHSBSXUYEGFL-ZOVQAKDCSA-N 409.485 4.656 0 50 HJAA biogenic CCCCOc1ccc(-c2nc3s/c(=C/c4ccc(C(C)C)cc4)c(=O)n3n2)cc1 5862124 QIXMLESAKNHDMR-RCCKNPSSSA-N 419.550 4.668 0 50 HJAA CC(C)Cn1c(SCC(=O)Nc2ccc(Cl)cc2F)nnc1-c1ccncc1 9304451 XQCTXFYBESJATD-UHFFFAOYSA-N 419.913 4.519 0 50 HJAA Cc1cccc(CN2CCC(CCC(=O)N3CCC(Cc4ccccc4)CC3)CC2)n1 12302549 RGWRGOVRXRSFOH-UHFFFAOYSA-N 419.613 4.864 0 50 HJAA O=C(NCc1ccsc1)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 12476044 IBRJGUVRZVPXAC-UHFFFAOYSA-N 420.578 4.764 0 50 HJAA OC1(Cc2cc(-c3ccccc3)no2)CCN(Cc2ccc([C@H]3CCCCO3)o2)CC1 14978428 IYRLTOAVQPMZSQ-HSZRJFAPSA-N 422.525 4.746 0 50 HJAA COc1ccc(CN2CCC[C@H](c3n[nH]cc3-c3c(F)cccc3F)C2)cc1OC 43041582 KYLMIVWZCQBVGT-INIZCTEOSA-N 413.468 4.752 0 50 HJAA COc1ccc(-c2nc(CN3CCOc4ccc(Cl)cc4C3)c(C)o2)c(F)c1 55052915 KGUKRWXIJZJPHY-UHFFFAOYSA-N 402.853 4.846 0 50 HJAA CC(C)(C)c1ccc(OC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)cc1 100918688 UZPRXYGNWZCSAL-FHQLIMNDSA-N 417.505 4.739 0 50 HJAA Cc1ccc(-c2cc(C(=O)N(Cc3c(C)nn(C)c3C)c3ccccc3)no2)cc1 252499903 SIKQQYCPPVXCLA-UHFFFAOYSA-N 400.482 4.847 0 50 HJAA CC(C)n1nccc1[C@@H]1CC(=O)Oc2ccc3c(=O)c(-c4ccccc4F)coc3c21 263587778 LCJPJTQWBLIOOA-INIZCTEOSA-N 418.424 4.818 0 50 HJAA C[C@@H](O)c1ncc(CN2Cc3cnn(-c4ccccc4Cl)c3CC(C)(C)C2)s1 952893975 PAEFQRZEABQRRO-CQSZACIVSA-N 416.978 4.620 0 50 HJAA CSc1cccc(CN(C(=O)[C@H]2CCCC[C@H]2C(=O)N2CCCC2)C(C)C)c1 952966887 GGBDDJYFZUFWGW-RTWAWAEBSA-N 402.604 4.574 0 50 HJAA C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H]2c2ccc(Br)s2)cc1 2325883628 UOICPQQGOIMEMD-CQSZACIVSA-N 405.317 4.612 0 50 HJAA COc1ccc([C@H]2C3=C(Nc4ncnn42)c2ccccc2O[C@H]3c2ccccc2)cc1 631203 GLOLAXUGTAMTBZ-ZEQRLZLVSA-N 408.461 4.847 0 50 HJAA O=C(CSc1nc2ccc(NC(=O)c3ccccc3Cl)cc2s1)NC1CC1 706318 BRHGCTBPPDAEON-UHFFFAOYSA-N 417.943 4.573 0 50 HJAA COc1ccccc1N1C(=O)S/C(=C\c2cc(C)n(-c3cccnc3)c2C)C1=O 1133593 FHVWERNZGKPMQR-NDENLUEZSA-N 405.479 4.739 0 50 HJAA COc1ccc(C2(C(=O)Nc3ccc(Br)cc3)CCCC2)cc1OC 1166701 SUVLWRYTMVVYEV-UHFFFAOYSA-N 404.304 4.917 0 50 HJAA C[C@H](NC(=O)CSC1=N[C@@H](C(F)(F)F)C[C@H](c2ccccc2)N1)c1ccccc1 4178740 KLTKPYODGQZHHJ-BMGDILEWSA-N 421.488 4.619 0 50 HJAA Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)n2C)cc1 4870001 WMOLQEWDJRSERE-UHFFFAOYSA-N 406.433 4.540 0 50 HJAA Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(=O)NCc3ccc(F)cc3)c12 9266573 QZPMQFLTPRFDNW-UHFFFAOYSA-N 400.457 4.675 0 50 HJAA Cc1cc(Cl)ccc1C(=O)[C@H]1CCCN(C(=O)c2cccc(N3CCCC3=O)c2)C1 12578044 JYUOKRZCDSAIGN-SFHVURJKSA-N 424.928 4.510 0 50 HJAA Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)Nc3ccc(F)cc3)cc2)n1 17013130 QCGYLRBIFXGWIG-UHFFFAOYSA-N 406.465 4.912 0 50 HJAA O=C(Nc1ccc(F)cc1F)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 20363994 LMGYNXHMIIRACI-UHFFFAOYSA-N 400.256 4.621 0 50 HJAA COc1ccc(F)c(CN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)c1 55211494 QYCAGHAKEIPNGU-UHFFFAOYSA-N 411.565 4.886 0 50 HJAA C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OCC(=O)c4ccc(Cl)cc4)cc3)C(=O)[C@@H]2C1 100838807 LEZYHQGRQYEYKG-VOBQZIQPSA-N 411.885 4.527 0 50 HJAA FC(F)(F)c1cccc(-c2noc(-c3cc4n(n3)C[C@@H](c3ccccc3)OC4)n2)c1 263616044 GQQPNIKAESUNQP-SFHVURJKSA-N 412.371 4.890 0 50 HJAA COc1ccc2cc(CNCc3cc(C)no3)c(OCc3ccccc3F)nc2c1 824758286 AJKHVIHEWXWARY-UHFFFAOYSA-N 407.445 4.548 0 50 HJAA CN(Cc1cc2c(cc1OC(F)F)OCO2)Cc1c(C(=O)O)sc2ccccc12 2325823704 BEAOZRKEWQCFPM-UHFFFAOYSA-N 421.421 4.562 0 50 HJAA O=C(Nc1c(C(=O)Nc2ccccc2Cl)cnn1-c1ccccc1)c1ccco1 1104466 QHPSXQAGKPTBSN-UHFFFAOYSA-N 406.829 4.623 0 50 HJAA CSc1nnc2c(n1)O[C@@H](c1ccc(C)cc1)Nc1ccc(Br)cc1-2 2874372 SHJNMBNBKRUXAH-INIZCTEOSA-N 415.316 4.835 0 50 HJAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(C(=O)OC)cc1)Nc1ccccc1-2 2918838 OPYVYNQVWHGERM-LJQANCHMSA-N 422.510 4.721 0 50 HJAA CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)cc1 4845393 FUHQLISVIFZMIG-BJMVGYQFSA-N 402.903 4.688 0 50 HJAA CCN(Cc1nc2ccc(F)cc2[nH]1)C[C@@H]1CCCN(CCc2cccc(F)c2)C1 11664353 XMCDJYZDHLYEKB-IBGZPJMESA-N 412.528 4.618 0 50 HJAA Fc1ccccc1Cc1noc(CN2CCC[C@H]2c2nc3ccc(Cl)cc3[nH]2)n1 12305135 WAFCGMQVXUCKII-SFHVURJKSA-N 411.868 4.666 0 50 HJAA c1cncc(CN(Cc2cccc3nonc23)C[C@H]2CCCN(C3CCCCC3)C2)c1 12443371 ZEEGFTAXBWFINP-OAQYLSRUSA-N 419.573 4.665 0 50 HJAA COC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2c(Br)c(C)nn12 13645342 ABHIIAPLYFBZOT-UHFFFAOYSA-N 415.074 4.561 0 50 HJAA COc1ccc(C(=O)NC2CC2)cc1OC1CCN(CC[C@H](C)c2ccccc2)CC1 14974313 GEQRCUDGLKETIY-IBGZPJMESA-N 422.569 4.624 0 50 HJAA Cc1csc(SCC(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccn2)n1 14980794 SNYCUDMXDOIIOS-NRFANRHFSA-N 420.563 4.594 0 50 HJAA CCOC(=O)c1c(NC(=S)Nc2cccc(C(C)=O)c2)sc2c1CCCC2 17082526 DATDGSILTFCNBR-UHFFFAOYSA-N 402.541 4.815 0 50 HJAA Cc1ccn(C[C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)n1 20615768 GXDOUVUUWTYWJH-SFHVURJKSA-N 400.526 4.630 0 50 HJAA COc1ccncc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1 72317473 MLDQTQOMWDNTNN-UHFFFAOYSA-N 415.371 4.738 0 50 HJAA in-vitro Cc1nc(C(F)(F)F)c(COC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)s1 170595199 FONYRNLGUKCWCK-UHFFFAOYSA-N 424.400 4.981 0 50 HJAA COc1ccccc1[C@H](NC(=O)c1cnc2onc(C)c2c1)c1ccccc1Cl 170638661 ASCLWWKSLRQKIR-HXUWFJFHSA-N 407.857 4.713 0 50 HJAA Cc1ccc(C2=NN3[C@H](c4ccc(-c5ccccc5)cc4)Oc4ccccc4[C@H]3C2)cc1 239347261 MOLSDNAPSHRQLC-PXJZQJOASA-N 416.524 6.904 0 50 HJAA CCNc1nc(C)c(C(=O)NCC[C@]2(c3ccccc3)CCOC(C)(C)C2)s1 952990963 NOYWKCNVTPUUQV-QFIPXVFZSA-N 401.576 4.530 0 50 HJAA CCC[C@H]1CCc2c(sc(NC(=O)c3c(-c4ccccc4)noc3C)c2C(N)=O)C1 997661 XWDWPIVEDZTAQU-AWEZNQCLSA-N 423.538 4.968 0 50 HJAA C[C@@H](Nc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1)c1ccccc1 1225209 JTBAALZQLYMVKY-MRXNPFEDSA-N 404.495 4.604 0 50 HJAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nc2sc(C)c(C)c2c1=O 2383331 MHNSFTOJVLNDDE-UHFFFAOYSA-N 421.975 4.787 0 50 HJAA CCCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1cc(C)ccc1C 2843085 DOYUKSRKWVGBOW-UHFFFAOYSA-N 408.571 4.821 0 50 HJAA CCc1cc(C(=O)OC)c(NC(=S)N2CCC(Cc3ccccc3)CC2)s1 2857698 TXXUGXSZGJHXQT-UHFFFAOYSA-N 402.585 4.749 0 50 HJAA CCCCCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccc(OCc2ccccc2)cc1 2926812 SVJKHWAPDUYSKX-HSZRJFAPSA-N 422.525 4.969 0 50 HJAA O=C(CC1CCCC1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1 12024581 XBEOVSXJHOJIFH-QHCPKHFHSA-N 416.581 4.626 0 50 HJAA CN(Cc1ccc(Oc2ccccc2)cc1)C(=O)c1cn(CCc2ccccc2)nn1 12202487 BLAGBLDGSXANRB-UHFFFAOYSA-N 412.493 4.585 0 50 HJAA COc1ccc(-c2n[nH]cc2CN2CCC[C@@H](C(=O)c3ccccc3SC)C2)cc1 12447306 FRAVETKUSZUPLO-GOSISDBHSA-N 421.566 4.902 0 50 HJAA OC[C@@]1(Cc2ccccc2)CCCN(Cc2cnc(-c3ccc(Cl)cc3)nc2)C1 12593487 IVRVCQUUHBPEDY-XMMPIXPASA-N 407.945 4.614 0 50 HJAA O=C(C1CCCCC1)N(Cc1cccc(OC[C@@H]2CCOC2)c1)Cc1ccccn1 14881527 ZTPRJEOBNYSPMM-OAQYLSRUSA-N 408.542 4.606 0 50 HJAA CSc1nc(C(=O)N2CCC[C@@H]3CN(C/C=C/c4ccccc4)CC[C@H]32)cs1 14997799 OJFORSKGVDLLAG-BYFYMVKISA-N 413.612 4.505 0 50 HJAA CCOC(=O)C[C@@H]1CCCCN1Cc1nc(C(c2ccccc2)c2ccccc2)no1 15063721 QHJKGQZTSPHJHH-NRFANRHFSA-N 419.525 4.558 0 50 HJAA COC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]1C(=O)C[C@@H]1[C@H]3CC[C@@H](OC(C)=O)C[C@H]3CC[C@H]12 261490489 XPPKGBUAWXKTTC-HDKXVPNESA-N 418.574 4.565 0 50 HJAA FC(F)(F)c1cnc2c(c1)[C@H](NCc1ccc(COC3CCOCC3)cc1)CCC2 427537343 POMKSJLLMFCIQI-OAQYLSRUSA-N 420.475 4.963 0 50 HJAA Cc1ccc(C(=O)N[C@H](CC(=O)N2CCC(n3cccc3)CC2)c2ccccc2)cc1 1875256151 BLQRNERJCLDLEF-XMMPIXPASA-N 415.537 4.521 0 50 HJAA Cc1cccn2c(NC(=O)c3ccc4c(c3)NC(=O)CCC4)c(-c3ccccc3)nc12 1875336485 GIFUCGYPMBHNPM-UHFFFAOYSA-N 410.477 4.837 0 50 HJAA Cc1cc(C)n([C@@H](C)C(=O)OCC(=O)c2c(-c3ccc(F)cc3)[nH]c3ccccc23)n1 2325722186 KKFOGAAIOHNCFM-INIZCTEOSA-N 419.456 4.774 0 50 HJAA COc1ccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cc1Cl 724372 VPNHESUSTGNRHJ-UHFFFAOYSA-N 410.926 4.994 0 50 HJAA Cc1ccc(C(=O)N/C(=C/c2ccccc2Cl)C(=O)NCc2ccccc2)cc1 951612 KQHFVCKIQOOBCN-PXLXIMEGSA-N 404.897 4.736 0 50 HJAA CCn1cc(/C=C/C(=O)Nc2c(C)nn(Cc3c(Cl)cccc3Cl)c2C)cn1 1019047 IJXCNVHSVFAKTH-CMDGGOBGSA-N 418.328 4.723 0 50 HJAA C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccccc1C(=O)N1CCCCCC1 1024978 OLPSFWOSPKFGKJ-INIZCTEOSA-N 400.906 4.762 0 50 HJAA O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1cc(Br)ccc1Cl 1052414 IKZUZUDOMFDFPV-UHFFFAOYSA-N 408.658 4.739 0 50 HJAA O=C(Cc1ccccc1)N[C@H](Sc1nc2ccccc2[nH]1)C(Cl)(Cl)Cl 3118659 RELTXPBLFYXXFV-OAHLLOKOSA-N 414.745 4.710 0 50 HJAA CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(CSc3ccccc3)cc2)cc1 4809216 ZCSGZHOMQQPQMG-UHFFFAOYSA-N 412.536 4.603 0 50 HJAA Cc1ccc(C(=O)N/C(=C\c2ccc(Cl)cc2)C(=O)NCCc2ccccc2)cc1 5125607 JAQVCZPJAPXCAD-QJOMJCCJSA-N 418.924 4.778 0 50 HJAA biogenic COc1ccccc1CC(=O)N1CCC(n2c(C3CCC3)nc3cc(F)ccc32)CC1 11788138 WYHZGQSXGQWAQT-UHFFFAOYSA-N 421.516 4.858 0 50 HJAA O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(C(=O)C2CCCCC2)CC1 11843846 PBQVZTNUEJIHSH-UHFFFAOYSA-N 422.573 4.588 0 50 HJAA CCOC(=O)C1(Cc2ccccc2Cl)CCN(Cc2csc(C(C)=O)c2)CC1 12193877 CHPQQYGZLNHYOS-UHFFFAOYSA-N 419.974 4.992 0 50 HJAA Cc1ccnn1CCC(=O)N1CCC[C@@H](C(=O)c2ccc(-c3ccccc3)c(F)c2)C1 12591089 KQPBGBSVCRVDOZ-OAQYLSRUSA-N 419.500 4.509 0 50 HJAA Cc1noc(C)c1CCC(=O)N1CC[C@]2(CCCN(CCC3CCCCC3)C2)C1 12702085 DHZWALJCSPDMNH-DEOSSOPVSA-N 401.595 4.509 0 50 HJAA O=C(CC[C@H]1CCCN(Cc2cnc(N3CCCC3)s2)C1)Nc1ccccc1F 14961210 SRERESCXJXJYDB-QGZVFWFLSA-N 416.566 4.513 0 50 HJAA Cc1nn2c(ncc3c(=O)n(-c4cccc(F)c4)ccc32)c1-c1cccc(Cl)c1 19962562 OTUNMKZBHZTNOV-UHFFFAOYSA-N 404.832 4.801 0 50 HJAA COC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 37245754 LOJPGRHPJBGMMF-YZXROMNJSA-N 404.591 4.775 0 50 HJAA Cc1cc(NC(=O)c2ccco2)sc1C(=O)N1c2ccccc2N(C)CC[C@H]1C 170639159 IUBIKDCNKJWJJQ-OAHLLOKOSA-N 409.511 4.777 0 50 HJAA O=C(CCc1ccccc1)N1N=C(c2ccccc2)C[C@H]1c1cnc2ccccc2n1 225504531 LILBCCQAXMBSGH-VWLOTQADSA-N 406.489 4.940 0 50 HJAA CSc1cccc(NC(=O)[C@H]2CC[C@H](Cn3cnc4ccccc4c3=O)CC2)c1 252460932 JHCGEHIYTLJYIL-QAQDUYKDSA-N 407.539 4.564 0 50 HJAA O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CC[C@@]2(C1)C(=O)Nc1ccccc12 777848179 IDMNMWXPALSCDF-MHZLTWQESA-N 419.484 4.638 0 50 HJAA COCCc1noc([C@H]2CCCCN2C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)n1 824462527 YDPBIAWTCRNJCT-OAQYLSRUSA-N 418.497 4.589 0 50 HJAA Cc1ccc2oc(SCC(=O)N(CC(F)(F)F)c3ccc(Cl)cc3)nc2n1 1320024478 FRCLKXBYILVKPC-UHFFFAOYSA-N 415.824 4.872 0 50 HJAA O=C(Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1)[C@H]1C[C@@H]1c1cccs1 1857798381 BYQZYKLEZWISAV-ROUUACIJSA-N 417.939 4.977 0 50 HJAA Cc1cc(C(=O)Nc2ccc(NC3CCOCC3)cc2)c(C)n1Cc1ccccc1 1875254586 FNHANZOHJWFCLZ-UHFFFAOYSA-N 403.526 4.996 0 50 HJAA O=C(OC[C@@H]1CCCN2CCCC[C@H]12)[C@]12C[C@H]3C[C@@H](C[C@](Br)(C3)C1)C2 2040556761 FOMDFGUQTIWHEP-GNFBJIGASA-N 410.396 4.528 0 50 HJAA biogenic NC(=O)c1c(C2CCCCC2)csc1NC(=O)Cc1ccc(-n2cccc2)cc1 2325690782 GKRFYXMBGYITJD-UHFFFAOYSA-N 407.539 4.867 0 50 HJAA Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)cc1C 881464 WMPRLUNUSHTEAK-UHFFFAOYSA-N 409.536 4.744 0 50 HJAA Cc1ccc(NC(=O)[C@H](CC(C)C)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1 1177574 BWNGLSGMNSOKSI-SFHVURJKSA-N 419.308 4.951 0 50 HJAA Cc1ccc2oc(-c3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3O)nc2c1 1207967 FTVSBMLKBOCFTB-UHFFFAOYSA-N 402.406 4.532 0 50 HJAA Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccnc4)nc3c2)c(C)c1 1262530 MPLQRYWCDSSVMO-UHFFFAOYSA-N 402.479 4.633 0 50 HJAA c1ccc(-c2ccc(OCn3ccc(-c4nc5c6ccccc6ncn5n4)n3)cc2)cc1 2807874 OBWCRSFSWMNREU-UHFFFAOYSA-N 418.460 4.845 0 50 HJAA COc1ccccc1CN(C)C(=O)c1ccc2oc(CCc3ccccc3)nc2c1 11716167 ZBWAQDQEHJETFL-UHFFFAOYSA-N 400.478 4.894 0 50 HJAA COc1ccc(CNc2nc(C)c(-c3ccn(Cc4ccccc4)n3)s2)c(OC)c1 11788443 JIFGCJZHQMJMFD-UHFFFAOYSA-N 420.538 4.993 0 50 HJAA O=C(CCC(F)(F)F)N1CCC([C@@H]2CCN(Cc3ccc(Cl)cc3)C2)CC1 12314819 DTWNCXZPSWFMNJ-QGZVFWFLSA-N 402.888 4.743 0 50 HJAA Cc1ccc(OCc2cc(C(=O)N3CCC[C@@H]3c3nc4ccccc4s3)no2)cn1 12319123 XCGHPOWXGYQTET-LJQANCHMSA-N 420.494 4.544 0 50 HJAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(C(=O)c2ccsc2)C1 12438607 UYZSARLIKXYUJP-AWEZNQCLSA-N 406.935 4.681 0 50 HJAA Cc1ccc([C@H](C)CCN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)o1 12701475 CNXZVMATBICWJT-LJQANCHMSA-N 410.558 4.861 0 50 HJAA COc1ccc(CN(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)cc1O 63868470 UDRPUQMPRYPUCD-QHCPKHFHSA-N 423.601 4.843 0 50 HJAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3nccs3)CC2)c1 67458777 CTEILAYEFODXDN-UHFFFAOYSA-N 407.539 4.669 0 50 HJAA C[C@H]1CCC[C@@H](C)N1C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 222401894 COSYEDSFRVNBRT-JSSFPYSZSA-N 406.452 4.947 0 50 HJAA CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NC(=O)c2c(F)cc(C(F)(F)F)cc2F)C1 253419559 PLLVHUDTIZZOFO-RYUDHWBXSA-N 422.394 4.549 0 50 HJAA CC[C@H](C(=O)NCc1coc(-c2ccccc2)n1)n1cc(C(C)=O)c2ccccc21 822668416 TXZYFKXCQXQCCA-OAQYLSRUSA-N 401.466 4.766 0 50 HJAA CCOc1ccc(NC(=O)COc2cc(F)c(Cl)cc2Br)cc1 1307333060 JALFLBJHJJYXPI-UHFFFAOYSA-N 402.647 4.658 0 50 HJAA COc1ccccc1-c1cc(NC(=O)c2cnc(-c3c(F)cccc3F)s2)n[nH]1 1455299518 MBLOBLGONJPQFF-UHFFFAOYSA-N 412.421 4.739 0 50 HJAA CCN(C(=O)c1ccnc2cc(F)cnc12)[C@H](c1cccnc1)c1ccc(F)cc1F 1875255563 ZKXJOLXNOYLCSR-JOCHJYFZSA-N 422.410 4.694 0 50 HJAA COc1cccc(C(=O)Nc2ccccc2C(=O)O[C@@H](C)C(=O)c2ccc(C)cc2)c1 992003 PBXJRTZVQHFKOY-KRWDZBQOSA-N 417.461 4.684 0 50 HJAA CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)c3ccccc3)cc2)cc1 1114295 XMHPYRSFDDMQCU-KRWDZBQOSA-N 424.522 4.628 0 50 HJAA CCCCc1ccc(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)cc1 2983115 IRYKGGQEYQUKJL-UHFFFAOYSA-N 421.360 4.927 0 50 HJAA O=C(O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Cl 8397250 IUOFBNMUPBJMQR-UHFFFAOYSA-N 420.572 4.529 0 50 HJAA Cc1oc(-c2cccc3ccccc23)nc1CN(C)Cc1nc(-c2ccncc2)no1 15080760 UKBAMZNTAKSCLK-UHFFFAOYSA-N 411.465 4.880 0 50 HJAA Cc1nc(Nc2ccc(NC(=O)Nc3ccc(C)c(C)c3)cc2)cc(-n2ccnc2)n1 72437839 JGULYKGSLQWXNG-UHFFFAOYSA-N 413.485 4.975 0 50 HJAA C[C@@H](c1ccccc1)[C@](C)(O)c1nc(-c2ccc(OCc3cccnc3)cc2)no1 170606748 RIYSDSGUBLBOBZ-XDHUDOTRSA-N 401.466 4.722 0 50 HJAA CC(C)(NC(=O)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 225686195 CHHFCGZNCNXLNW-UHFFFAOYSA-N 418.337 4.714 0 50 HJAA C[C@@H](CCc1ccccc1)N[C@H](C)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 239308847 GZWUEIKDXOKGJT-IOIRFALTSA-N 422.056 7.177 0 50 HJAA COc1ccc(C2=NN3[C@H](c4ccc(OC)c(OC)c4)Oc4ccccc4[C@H]3C2)cc1 239432920 WXDUNGYJXQGYNK-BWKNWUBXSA-N 416.477 4.955 0 50 HJAA O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CCn4c(cc5ccccc54)C3)ccc21 812566133 BTQSJXHLUAADMW-RUZDIDTESA-N 422.484 4.752 0 50 HJAA COc1ccc2cc(Br)ccc2c1CC(=O)Nc1ccc2c(c1)OCO2 1123827 UJDLWSSYYVYMAM-UHFFFAOYSA-N 414.255 4.521 0 50 HJAA O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)c1ccc(Br)cc1 1184190 NWKVJUKQNRPIAY-UHFFFAOYSA-N 418.341 4.699 0 50 HJAA COc1ccc(-c2nn(CN3CCC(C)CC3)c(=S)n2-c2ccccc2)cc1OC 4455859 OMYYDPMACRKVES-UHFFFAOYSA-N 424.570 4.777 0 50 HJAA COc1ccc(O)c([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3S2)c1 5577455 RJXNIEKMQFKMNU-HXUWFJFHSA-N 409.463 4.726 0 50 HJAA biogenic CC(C)c1cc(C(=O)Nc2ccccc2)c(NC(=O)c2c(Cl)cnn2C)s1 6390009 KTPQLUVYCVHBAC-UHFFFAOYSA-N 402.907 4.763 0 50 HJAA OC[C@]1(CCc2ccccc2)CCCN(Cc2ccc(CN3CCCCC3)s2)C1 11816964 OFVMXDZNRVHGFL-VWLOTQADSA-N 412.643 4.941 0 50 HJAA COc1cccc(CN2CCC[C@H](C(=O)Nc3ccc(-c4cscn4)cc3)C2)c1 11841154 TVNMSSLSKPYRBT-IBGZPJMESA-N 407.539 4.669 0 50 HJAA O=C(c1cccc(-c2ccccc2F)c1)N1CCC[C@@](CO)(Cc2ccccc2)C1 12072793 ZAEHXRWFUDBMTO-AREMUKBSSA-N 403.497 4.950 0 50 HJAA CN(C)c1ncc(CN2CCC[C@@H](C(=O)c3ccc4c5c(cccc35)CC4)C2)s1 15077521 DALXIAQRVTYDKI-GOSISDBHSA-N 405.567 4.556 0 50 HJAA Cc1nc(-c2cccc(C(F)(F)F)c2)sc1-c1nc(N)ncc1Br 202757967 OEHXFNZORGBZTI-UHFFFAOYSA-N 415.238 4.939 0 50 HJAA COc1ccc(-c2nnc(N3CCC[C@H]3C3CCCCC3)n2C[C@H]2CCOC2)cc1 1325994507 AGVKPACNGDCOMY-GCJKJVERSA-N 410.562 4.539 0 50 HJAA O=C(/C=C/c1ccc(OCc2cccnc2)cc1)Nc1ccc(Oc2cccnc2)nc1 1875254053 ZTXXTFBWJHJNDK-YRNVUSSQSA-N 424.460 4.895 0 50 HJAA O=C(N[C@H]1CCOc2ccc(Br)cc21)c1ccc(-c2ccncc2)cc1 1875358974 PEHWSXKLDIORPH-IBGZPJMESA-N 409.283 4.765 0 50 HJAA CCC(=O)N(c1nnc(S[C@@H](CC)C(=O)c2ccc(Cl)cc2)s1)C1CC1 2325741440 DDOFIANFIVMKCO-AWEZNQCLSA-N 409.964 4.851 0 50 HJAA O[C@@H](COc1ccc(Br)cc1)CN(Cc1ccccc1)c1ccccc1 938383 DJULZTYWJOHOSU-OAQYLSRUSA-N 412.327 4.896 0 50 HJAA Cc1cc(Cl)ccc1NC(=O)COc1ccc(C(=O)NCc2ccccc2)cc1 954915 DMMDVPSJRYGHKY-UHFFFAOYSA-N 408.885 4.596 0 50 HJAA CC[C@H](Sc1nnc(-c2ccc(C)c(Cl)c2)n1CC)C(=O)Nc1nccs1 1114685 RKFGVXCCBQBWQX-AWEZNQCLSA-N 421.979 4.893 0 50 HJAA Cc1cccc(-n2c(C)nnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)c1 1144963 FLENGJCYVCUHPK-UHFFFAOYSA-N 406.433 4.634 0 50 HJAA Cc1ccc(N(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1C 2873338 MDPNACALANODGH-UHFFFAOYSA-N 422.550 4.754 0 50 HJAA Cc1cccc(-c2cccc(NC(=O)[C@@H]3CCCN(Cc4cnn(C)c4C)C3)c2)c1 11934993 GNIWCZHOCZRCIT-JOCHJYFZSA-N 402.542 4.555 0 50 HJAA O=C(CCC1CCN(Cc2cccc(Oc3ccccc3)c2)CC1)NC[C@@H]1CCCO1 12471447 XJSHTFSSKRCCSZ-VWLOTQADSA-N 422.569 4.766 0 50 HJAA O=C(NCc1cccnc1)c1cc(-c2cccs2)nc2onc(-c3ccccc3)c12 13641274 XWWDQYIPXUBUCW-UHFFFAOYSA-N 412.474 4.943 0 50 HJAA CSc1ccc(CN2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc1 19789432 UJUQZKVFVHWKAA-UHFFFAOYSA-N 416.590 4.885 0 50 HJAA COc1ccc(OCc2cc(C(=O)N3CC[C@@H](C4CCCCC4)C3)no2)c(Cl)c1 20205822 JUMIEAHLCFGSJX-MRXNPFEDSA-N 418.921 4.958 0 50 HJAA COc1cccc(-c2nc(CN(C)Cc3nc4c(s3)CCCC4)c(C)o2)c1OC 20598386 HFWVNUJTRSGDDP-UHFFFAOYSA-N 413.543 4.635 0 50 HJAA O=C(c1nc2ccc(Cl)cn2c1CNCc1ccsc1)N1CCCCCCC1 20780747 VDCGDBURIDKYNH-UHFFFAOYSA-N 416.978 4.745 0 50 HJAA Oc1ccc(Br)c2c1C1(CC2)CCc2c(Br)ccc(O)c21 66345638 OZVMVFKUNSNXQC-UHFFFAOYSA-N 410.105 4.801 0 50 HJAA in-vitro Cc1noc(C2CCN(C(=O)c3ccc(Oc4ccc(C(C)C)cc4)nc3)CC2)n1 1875260158 YURIZEZEGWSNOT-UHFFFAOYSA-N 406.486 4.709 0 50 HJAA C[C@H]1CN(C(=O)OC(C)(C)C)CCc2ccc(OCc3cc(Cl)n(C)n3)cc21 2325819359 CCNVZVWIEKXODM-AWEZNQCLSA-N 405.926 4.549 0 50 HJAA COC(=O)CN1C(C)=Nc2ccc(Br)cc2[C@@H]1c1ccccc1Cl 831828 JFJDDFYRSYRPDO-SFHVURJKSA-N 407.695 4.730 0 50 HJAA COc1ccccc1/C=C(\NC(=O)c1ccccc1C)C(=O)Nc1ccc(C)cc1 1149918 UBJDWWLWJVNCQG-JWGURIENSA-N 400.478 4.722 0 50 HJAA COc1ccc(Br)cc1C(=O)Nc1ccc(-c2nc3ncccc3o2)cc1 1206838 QPPYOUHAFMZIOP-UHFFFAOYSA-N 424.254 4.913 0 50 HJAA CCOC(=O)c1c(NC(=O)CCCOc2cc(C)ccc2C)sc(C(C)=O)c1C 1779186 YNUINBDXVMMNDF-UHFFFAOYSA-N 417.527 4.850 0 50 HJAA COC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)[C@]1(C)CC1(Cl)Cl 2091422 COCXXEXJKPGEKN-KRWDZBQOSA-N 414.310 4.733 0 50 HJAA Cc1ccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2cccc(O)c2)nc1 2705005 SKWPYEJMNFLMRX-QFIPXVFZSA-N 412.445 4.569 0 50 HJAA O=C(Nc1nc2ccc(OC(F)F)cc2s1)c1cc(Br)cs1 2731340 OHAPDMHVZYDEAZ-UHFFFAOYSA-N 405.245 4.974 0 50 HJAA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3O)oc2c1 2885389 YQYBVUXRQGSNNY-UHFFFAOYSA-N 417.490 4.565 0 50 HJAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)N3CCN(c4ccccc4)CC3)c2c1 6401231 JGKZPGFGGXISKK-UHFFFAOYSA-N 408.505 4.568 0 50 HJAA C[C@H](CCCC(C)(C)O)NC(=O)c1csc2nc(-c3ccc(Cl)cc3)cn12 11664827 SOTDDTLICIBCOW-CYBMUJFWSA-N 405.951 4.776 0 50 HJAA Cn1c(COc2ccc3c(c2)OCO3)nnc1SCc1ccc(Cl)cc1Cl 12427824 LFUAWKUSCLADEU-UHFFFAOYSA-N 424.309 4.722 0 50 HJAA CCOC(=O)c1sc(NC(=O)c2cc3ccccc3o2)c(C(=O)OC(C)C)c1C 20607773 AWRNLDDAALUTFC-UHFFFAOYSA-N 415.467 4.797 0 50 HJAA FC(F)Oc1ccccc1C1=C[C@H](c2ccc(Br)cc2)n2ncnc2N1 100717333 YANHJPIXBMYVKB-OAHLLOKOSA-N 419.229 4.698 0 50 HJAA Cc1nn(C)c(C)c1C(=O)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12 170626319 UQUYVDCJNQNPMO-GOSISDBHSA-N 406.917 4.734 0 50 HJAA CCOC(=O)c1cnc2c(Cl)c(Cl)ccc2c1N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 239611935 FFRUHYOBORFNFV-DMZKTXOQSA-N 421.368 6.123 0 50 HJAA Cc1ccnn1-c1ccc(C(=O)Nc2cc(NC(=O)OC(C)(C)C)ccc2F)cc1 915855873 BQMZHERHNLMSMT-UHFFFAOYSA-N 410.449 4.919 0 50 HJAA COC(=O)c1ccc(NC(=O)N2CC[C@@H](c3ccccc3C(F)(F)F)C2)cc1C 1875310869 FNEUOVAJRHVTCY-CQSZACIVSA-N 406.404 4.822 0 50 HJAA c1ccc(N=c2[nH]nc(Sc3ncnc4c(-c5ccccc5)nsc34)s2)cc1 1875352172 WFRKTMVPMSQPEK-UHFFFAOYSA-N 420.548 4.922 0 50 HJAA Cc1ccc2cccc(OS(=O)(=O)c3cnc(-c4ccc(F)cc4)s3)c2n1 2325879403 UIRXHNWYWJRCGT-UHFFFAOYSA-N 400.456 4.574 0 50 HJAA O=S(=O)(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Br)s1 665539 OUBORLYLCIBGBA-UHFFFAOYSA-N 420.659 4.984 0 50 HJAA CC(C)Oc1ccccc1NC(=O)CSc1nnc(-c2ccccc2Cl)o1 1013257 UAWRBGFKYMCLRJ-UHFFFAOYSA-N 403.891 4.908 0 50 HJAA CC1=C(C(=O)Nc2cccc(C)c2)[C@H](c2ccc3c4c(cccc24)CC3)NC(=S)N1 1197784 MTBHGJZUPCRGBN-QHCPKHFHSA-N 413.546 4.678 0 50 HJAA CC(C)OC(=O)Nc1ccc2c(c1)N(C(=O)CNC(C)(C)C)c1ccccc1CC2 2227559 BKNCVNNPBRMKQU-UHFFFAOYSA-N 409.530 4.795 0 50 HJAA COc1ccccc1C(=O)Nc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1 2451166 FHKDNXRKVLBXAP-UHFFFAOYSA-N 409.449 4.514 0 50 HJAA O=C(COc1ccc(C(=S)N2CCCCC2)cc1)Nc1cccc(C(F)(F)F)c1 2851078 PJEPDHVZOKTCKV-UHFFFAOYSA-N 422.472 4.884 0 50 HJAA CCCc1ccc(CC(=O)Oc2ccc(Br)cc2C(=O)OCC)cc1 2918346 BTZKYZJTEQBATH-UHFFFAOYSA-N 405.288 4.726 0 50 HJAA COc1ccc(CN2CCC[C@H](CCC(=O)Nc3ccc(OC)c(Cl)c3)C2)cc1 11998588 USXFBWXBMWBADK-QGZVFWFLSA-N 416.949 4.988 0 50 HJAA Cc1cc(OCc2cc(C(=O)NCCc3nc(C)c(C)s3)no2)cc(C)c1Cl 12706953 MZLMVOUAZOZABV-UHFFFAOYSA-N 419.934 4.570 0 50 HJAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ccc(Br)cc3F)sc21 20616011 UGCCENQLUILRSP-UHFFFAOYSA-N 422.201 4.808 0 50 HJAA O=C([C@H]1CC1(F)F)N1CCOc2c(O)cc(-c3csc4ccccc34)cc2C1 67867815 NXCZMPDSJBWGLX-MRXNPFEDSA-N 401.434 4.650 0 50 HJAA Cc1nn2c(N3CCN(c4ccccn4)CC3)cc(C(C)C)nc2c1-c1ccccc1 101212497 ORPBHPCDRSTPAS-UHFFFAOYSA-N 412.541 4.550 0 50 HJAA CC(=O)N1CCC[C@H](CNC(=O)c2ccc(F)cc2-c2ccc(Cl)c(Cl)c2)C1 477331208 NDYAZLFAACAQLX-CQSZACIVSA-N 423.315 4.788 0 50 HJAA Cc1ccc2cccc(N/C=C3/C(=O)N(c4ccccn4)C(=O)c4ccccc43)c2n1 727351385 MJGDPRAKZGFNBG-HMMYKYKNSA-N 406.445 4.578 0 50 HJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@H](c3ccc(O)cc3)C2=C1O 888090387 VYNGRJOPTDNEFR-QFIPXVFZSA-N 415.493 4.853 0 50 HJAA Cc1ncc(C(=O)Oc2ccc(N(C)C(=O)c3ccc(Cl)cc3)cc2)c(C2CC2)n1 1321183717 KAIQUGFVXZDTKU-UHFFFAOYSA-N 421.884 4.812 0 50 HJAA Cc1sc(-n2cccc2)c(C(=O)NC[C@@H](O)c2cc(Cl)cc(Cl)c2)c1C 1465388780 SUKUMRGCUNXLRX-MRXNPFEDSA-N 409.338 4.926 0 50 HJAA CC(C)Oc1ccc(CN2C[C@@H](O)[C@H](Cc3ccnc4ccccc34)C2)cc1Cl 1529187257 QPHNHUCVOVUYEO-AUSIDOKSSA-N 410.945 4.711 0 50 HJAA Cc1ccc(NC(=O)CS(=O)(=O)Cc2c(C)cc(C(C)(C)C)cc2C)cc1C 1875328723 JWRZZCYNWVKWMR-UHFFFAOYSA-N 401.572 4.771 0 50 HJAA Cc1ccc(Oc2ccc(CNS(=O)(=O)c3c(F)cccc3F)cc2)cc1C 2050024854 DDTOBVRKHKHVOL-UHFFFAOYSA-N 403.450 4.852 0 50 HJAA O=C(c1cnc(OCC2CC2)c(Cl)c1)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822599 DHGXETQREVHULF-UHFFFAOYSA-N 421.324 4.861 0 50 HJAA O=C1O[C@H](OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21 601275 ANMLJLFWUCQGKZ-HXUWFJFHSA-N 414.339 4.870 0 50 HJAA world CCc1ccccc1N(CC(=O)Nc1ccc(C)cc1C)S(=O)(=O)c1ccccc1 824358 QKJTYXQWRBNYIR-UHFFFAOYSA-N 422.550 4.700 0 50 HJAA CCSc1nnc2c(n1)O[C@H](c1ccsc1)Nc1ccc(Br)cc1-2 1119952 AUADCAFDEDGQJE-CQSZACIVSA-N 421.345 4.978 0 50 HJAA COc1ccc(C(=O)c2sc(Nc3cccc(C(F)(F)F)c3)nc2N)cc1OC 1125817 PHZPTFFZIGVTDY-UHFFFAOYSA-N 423.416 4.736 0 50 HJAA O=C(Nc1ccc2ccccc2c1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1157942 TUNTVFVSLNYPEE-DEOSSOPVSA-N 420.468 4.686 0 50 HJAA CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@@H](c2ccccc2Cl)NC(=S)N1 1218203 SNDAGNDPJMLJKK-QGZVFWFLSA-N 406.338 4.733 0 50 HJAA CCCOc1cccc(C(=O)Nc2cc(C)c(I)cc2C)c1 2851475 YVDHNGCKKUAREU-UHFFFAOYSA-N 409.267 4.949 0 50 HJAA CSc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2)c1 2891079 MGQRJGXMJZRXML-UHFFFAOYSA-N 412.536 4.770 0 50 HJAA O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(C(=O)Cc2ccccc2)CC1 4845818 YIXGNQPFDSDNHQ-UHFFFAOYSA-N 414.505 4.899 0 50 HJAA COc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)OCc4ccccc4)c3C)C2)cc1OC 4911502 WFNODYCCQXMZGE-GOSISDBHSA-N 419.477 4.610 0 50 HJAA CSc1nc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccn2)cs1 12307430 PGRMYXOPRVZRID-IBGZPJMESA-N 406.536 4.529 0 50 HJAA O=C(CCC1CCN(Cc2ccc(C3CCCC3)s2)CC1)NC[C@@H]1CCCO1 12387314 XYUBHYGTCNDJIW-FQEVSTJZSA-N 404.620 4.693 0 50 HJAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN([C@H](C)CSC)CC1 12584175 OFECUASDRHDEDU-OAHLLOKOSA-N 403.510 4.645 0 50 HJAA CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2c[nH]c3ccccc23)CC1 15071880 KKOCQPITGBYQCF-UHFFFAOYSA-N 406.526 4.565 0 50 HJAA COC(=O)CCCC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(SC)cc1 15072109 GEGMGOQXMBRFQA-XMMPIXPASA-N 422.550 4.707 0 50 HJAA CC[C@@H](C(=O)Nc1ccc(F)cc1C)n1ccc(C(=O)Nc2ccc(F)cc2C)n1 20617412 FTUOUDVLLVJCEE-FQEVSTJZSA-N 412.440 4.620 0 50 HJAA CN1CCC2(CC1)C[C@@H](NC(=O)c1csc(-c3ccccc3)n1)c1ccccc1O2 302630567 BSTTXNJPLCOACA-LJQANCHMSA-N 419.550 4.528 0 50 HJAA COc1ccccc1[C@H]1[C@H](c2nc(CC3CC3)no2)CCC(=O)N1c1ccc(C)cc1 904610775 FSLFPSBMSQKLIJ-YKSBVNFPSA-N 417.509 4.991 0 50 HJAA Cc1[nH]c2ccc(C(=O)N3CCC[C@]34CCCN(Cc3ccccc3)C4=O)cc2c1C 2356154293 PUCJXOYYGLGAHK-SANMLTNESA-N 415.537 4.582 0 50 HJAA O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)Nc1ccc(F)c(Cl)c1 941413 RXEIPSXQLMDYEP-UHFFFAOYSA-N 413.861 4.556 0 50 HJAA COC(=O)c1ccc([C@@H]2[C@@H](Oc3ccccc3)C(=O)N2c2cccc(Cl)c2)cc1 1170469 ACCYYIILDZWEFN-NHCUHLMSSA-N 407.853 4.662 0 50 HJAA COc1cc(NC(=O)c2ccccc2Br)ccc1NC(=O)c1ccco1 1217207 VJMIZFKHOIDCRJ-UHFFFAOYSA-N 415.243 4.555 0 50 HJAA Cc1ccc(C)c(S(=O)(=O)Nc2ccc3oc(C)c(C(=O)OC(C)C)c3c2)c1 2476466 BSLNJFSZHRLKQI-UHFFFAOYSA-N 401.484 4.724 0 50 HJAA CCC[C@H]1CCc2c(sc(NC(=O)c3ccc(Br)cc3)c2C(N)=O)C1 2742556 QVXZFBOJONWVHA-NSHDSACASA-N 421.360 4.767 0 50 HJAA CCOc1cccc(OCCCCOc2ccc(I)cc2)c1 2991311 YDKNAKWLEWDNPY-UHFFFAOYSA-N 412.267 4.928 0 50 HJAA CCN(CC)CCCN(C(=O)c1ccccc1)[C@@H](C)C(=O)Nc1c(C)cc(C)cc1C 4948634 HUWBCRLELCGONI-QFIPXVFZSA-N 423.601 4.813 0 50 HJAA Cc1nc2ccccn2c1CN(C)Cc1nc(-c2cc3c(cc2Cl)OCO3)oc1C 11936502 IREQFWMSHBCYGA-UHFFFAOYSA-N 424.888 4.620 0 50 HJAA O=C(NCC1(c2ccccc2)CCCC1)[C@H]1CC12CCN(Cc1ccsc1)CC2 12004819 CFLNANZKYIXESW-JOCHJYFZSA-N 408.611 4.978 0 50 HJAA COc1ccc(-c2ccccc2NC(=O)[C@H]2CCCN(Cc3cnc(C)s3)C2)cc1 12074831 VKCNPQNIEOYOIZ-IBGZPJMESA-N 421.566 4.978 0 50 HJAA COc1ccc(CN2CCC[C@@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)cc1C 12076092 LPAHRBWAFCZNEP-SFHVURJKSA-N 416.512 4.590 0 50 HJAA Cc1oc(-c2cccs2)nc1CN1CCC[C@H](C(=O)c2ccc3c(c2)OCO3)C1 12465192 CNGJYIPKRVIRMI-INIZCTEOSA-N 410.495 4.535 0 50 HJAA CC1(C)Cc2c(ccc3ccccc23)C(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)=N1 12658617 OVPAWNHGQLHHAC-QHCPKHFHSA-N 411.505 4.688 0 50 HJAA biogenic COc1cc(CN2CCN(Cc3ccccc3)CC2)ccc1OCc1ccccc1 19359397 TXHWIELJQQTDKF-UHFFFAOYSA-N 402.538 4.592 0 50 HJAA COc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N[C@H]5CCOc6ccccc65)(C4)C2)C3)cc1 241684868 QFWITFLQFYLGDQ-HYHNQGILSA-N 417.549 5.173 0 50 HJAA CCN1CCC[C@H]1CN1CC(O)=C(c2nc(-c3ccc(Cl)cc3)cs2)C1=N 245256349 PJODBFCKHIRUQA-HNNXBMFYSA-N 402.951 4.510 0 50 HJAA COc1nc(N2CCC[C@H]2c2cccs2)nc(N2CCC[C@H]2c2cccs2)n1 252670284 KBRXTAJMGGQRHL-GJZGRUSLSA-N 413.572 4.686 0 50 HJAA COc1cc2c(cc1OC)CN(C(=O)C[C@@H](c1ccc(Cl)cc1)n1cccc1)CC2 253398888 CJOPSVVOBWGESC-NRFANRHFSA-N 424.928 4.723 0 50 HJAA COc1ccc(CN(C(=O)c2cccc(NC(=O)C(C)C)c2)C2CCCC2)cc1OC 824603797 UWYKHZOFCISNFR-UHFFFAOYSA-N 424.541 4.883 0 50 HJAA COc1ccc(Oc2ccc(NC(=O)[C@H]3CCCN(Cc4ccco4)C3)cc2)cc1 952984959 ZHRPDHYXKCMHLO-SFHVURJKSA-N 406.482 4.931 0 50 HJAA O=C(N[C@H]1CCc2nc(-c3ccccc3)cn2C1)c1cc2c(ccc3ccccc32)[nH]1 1875258369 TZBMJRHNUWBYGB-IBGZPJMESA-N 406.489 4.929 0 50 HJAA CSc1ccc(O[C@H]2CCCC[C@@H]2NS(=O)(=O)c2ccc(Cl)cc2)cc1 1167808 CHVFSJQPSUUYIY-OALUTQOASA-N 411.976 4.730 0 50 HJAA O=C1Nc2ccc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)c3cccc1c23 1192785 DWCKWRDXAXHZKY-UHFFFAOYSA-N 416.458 4.999 0 50 HJAA Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(I)cc1 1200276 YFVKPKGACGJCAH-UHFFFAOYSA-N 404.207 4.507 0 50 HJAA CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(OC)c(Cl)c2)c1 2828741 QCFMNMMIJPHXLM-UHFFFAOYSA-N 419.934 4.604 0 50 HJAA COc1ccc(NC(=S)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)cc1OC 5041468 NWXQHHSTOKFNMS-UHFFFAOYSA-N 412.559 4.635 0 50 HJAA Cc1ccc(NC(=S)N[C@@H](NC(=O)CC(C)(C)C)C(Cl)(Cl)Cl)cc1 5740387 IMCXDRYBYDXPPL-CYBMUJFWSA-N 410.798 4.530 0 50 HJAA COc1cccc(CN2CCC[C@@H](C(=O)Nc3ccc(-c4cscn4)cc3)C2)c1 11841152 TVNMSSLSKPYRBT-LJQANCHMSA-N 407.539 4.669 0 50 HJAA COC(=O)c1ccc(CN2CCOc3c(cc(-c4ccc(C)cc4)cc3OC)C2)cc1 14982052 OHIBZDGXCOFVMM-UHFFFAOYSA-N 417.505 4.852 0 50 HJAA CN(Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc(O)cc2)CC1 14999716 SMXIYVHVPGBWLA-MHZLTWQESA-N 415.581 4.743 0 50 HJAA COc1ccccc1-n1ccc2c(cnc3c(-c4cccc(Cl)c4)c(C)nn32)c1=O 19962568 GBCGGFFDAGBGGW-UHFFFAOYSA-N 416.868 4.671 0 50 HJAA Clc1ccc(CN2CCC[C@@H](NC3CCN(CCc4ccccc4)CC3)C2)cc1 20779574 CJCBKRWIGJVWPD-RUZDIDTESA-N 412.021 4.601 0 50 HJAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc3c(c2)OCO3)cc1 143865962 VZORHDUCLBYRCC-GBXCKJPGSA-N 400.434 4.666 0 50 HJAA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1c1ccc(Oc2ccc4ccccc4c2)cc1)[C@@H]1C[C@@H]31 239184758 QXMLLPPWQYFRSJ-QXMOZHRRSA-N 407.469 5.190 0 50 HJAA COc1ccc(CCc2nc3nccc(-c4ccc5ccccc5c4)n3n2)cc1OC 253414280 WZBNTENPACZYQJ-UHFFFAOYSA-N 410.477 4.747 0 50 HJAA Cc1cccc(NC(=O)N2CCC[C@H](C(=O)N3c4ccccc4C(C)(C)[C@@H]3C)C2)c1 1470119976 PYTVNUDGYXKCGH-OALUTQOASA-N 405.542 4.952 0 50 HJAA COc1ccc(-c2cc(NC(=O)c3cc(NC(=O)C(C)(C)C)ccc3F)ncn2)cc1 1875356448 KUYXJAOZPGMIEL-UHFFFAOYSA-N 422.460 4.528 0 50 HJAA CCc1ccccc1CCNC(=O)CN(C)[C@H](c1ccccc1)c1ccc(F)cc1 2332239261 BJKQHWXNUVGUDY-AREMUKBSSA-N 404.529 4.768 0 50 HJAA Cc1cccc(C)c1NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 833413 FDSPFSPNUVHFMU-UHFFFAOYSA-N 424.522 4.500 0 50 HJAA COc1ccc(NC(=O)COc2ccc(Br)cc2C(C)(C)C)c(OC)c1 944898 ROFTURPEBCFCCD-UHFFFAOYSA-N 422.319 4.781 0 50 HJAA Cc1ccc(NC(=O)COc2ccc(C(=S)N3CCCCC3)cc2Cl)cc1 1117521 AITWDJUCWQQZNU-UHFFFAOYSA-N 402.947 4.827 0 50 HJAA Cc1ccc(-c2nn(CC(=O)Nc3ccccc3Cl)c(=O)c3ccccc23)c(C)c1 1132496 WIDVRTXCUDYURH-UHFFFAOYSA-N 417.896 4.972 0 50 HJAA Cc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)cc3)c2)cc1 1195923 FAYVOFGAMVMIGJ-UHFFFAOYSA-N 400.887 4.702 0 50 HJAA Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)CNCCO 2083427 HVRKKTTZUPPECF-QHCPKHFHSA-N 414.549 4.535 0 50 HJAA Cc1nc(CC(=O)N[C@@H]2CCCc3c2cnn3-c2ccc(C(C)(C)C)cc2)cs1 11842242 DDQVNRRCTGQZPR-HXUWFJFHSA-N 408.571 4.671 0 50 HJAA Cc1ccccc1CN1CCC(CN(C[C@H]2CCCO2)C(=O)c2cccc(F)c2)CC1 12055784 LUOZDHWYKDPNSJ-RUZDIDTESA-N 424.560 4.668 0 50 HJAA Cc1ccc(OCc2cc(C(=O)N(C)Cc3nc4cc(Cl)ccc4[nH]3)no2)cc1C 12445550 XYDWZAQSRQMXNT-UHFFFAOYSA-N 424.888 4.672 0 50 HJAA CC(C)CN1CCC([C@H](Cc2ccccc2Cl)N(C)C(=O)c2ccco2)CC1 14979135 HZKGACZSZIMMQO-NRFANRHFSA-N 402.966 4.984 0 50 HJAA CCc1nn2c(nnc3c(=O)n(C4CCCCC4)ccc32)c1-c1ccc(Cl)cc1 40395902 ZRDBIENGMSQUGO-UHFFFAOYSA-N 407.905 4.827 0 50 HJAA Cc1cccn2c(CN[C@H](C)c3ccccc3Cl)c(C(=O)N3CCCCC3)nc12 55358363 QGSJCZRIJRKWSA-QGZVFWFLSA-N 410.949 4.773 0 50 HJAA CN(Cc1coc(-c2ccc(F)cc2)n1)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O 248082414 CXNOADGZESBRKN-RTBURBONSA-N 407.272 4.878 0 50 HJAA COc1ccc(-c2noc(-c3cc4n(n3)C[C@H](c3ccc(Cl)cc3)OC4)n2)cc1 263619268 XURVGBABBPTFDB-LJQANCHMSA-N 408.845 4.534 0 50 HJAA O=C(/C=C/c1cccc(F)c1)N1CCC(n2c(C3CCC3)nc3cccnc32)CC1 299756984 JKLWBIJSFFBIPQ-MDZDMXLPSA-N 404.489 4.715 0 50 HJAA CCOc1ccc(-c2ccc(CN3CCC[C@@]4(CCc5cnc(C)nc54)C3)o2)cc1 1704312599 VSAPGYIGJJTCEI-RUZDIDTESA-N 403.526 4.924 0 50 HJAA COc1ccc([C@H](C)NC(=O)Nc2ccc(OCC3CC3)cc2F)c(C)c1OC 1875257695 SMHQXAZUWNAIIH-AWEZNQCLSA-N 402.466 4.823 0 50 HJAA O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CC1)c1ccc(-c2cccc(Cl)c2)s1 2325700900 YXRDSJAPVJVWLH-IBGZPJMESA-N 424.953 4.688 0 50 HJAA COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NC4CCCCC4)c3N2)c1 884107 KCOGZWJQJJXTPY-ROUUACIJSA-N 422.451 4.615 0 50 HJAA Cc1cccc(N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)c1C 1073037 OYYSPAOHVFCBFZ-UHFFFAOYSA-N 412.599 4.862 0 50 HJAA CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1 1118253 IGUNPXRRXNSROQ-UHFFFAOYSA-N 422.550 4.534 0 50 HJAA O=C(NCCSCc1c(F)cccc1Cl)c1ccc(Br)cc1 2816715 MVTFZEBHWNHIHA-UHFFFAOYSA-N 402.716 4.905 0 50 HJAA CCCCC(=O)Nc1ccc(NC(=O)COc2ccc(Cl)cc2C)cc1OC 2820751 CNQXGTLWPMRKAL-UHFFFAOYSA-N 404.894 4.803 0 50 HJAA CCCSc1nnc2c(n1)O[C@H](c1cccc(F)c1)N(C(C)=O)c1ccccc1-2 2823509 VTJNTBVKWVOSGF-HXUWFJFHSA-N 410.474 4.624 0 50 HJAA COc1cccc(NC(=O)Cn2cc(C(=O)c3ccccc3F)c3ccccc32)c1 2876219 SVRGBRREQTYIBO-UHFFFAOYSA-N 402.425 4.659 0 50 HJAA COc1ccc([C@@H]2CC(c3ccccc3)=NN2c2ccccc2)c(C(=O)O)c1OC 5198068 NCNNUBANTUCMRY-FQEVSTJZSA-N 402.450 4.758 0 50 HJAA CSc1ccccc1OCc1cc(C(=O)N2CCC(c3ccccc3)CC2)no1 11703433 JKZXHWLSGCOYHB-UHFFFAOYSA-N 408.523 4.995 0 50 HJAA CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@H](CNC(=O)c2cccs2)C3)c1 11814083 MBQVBUSPEXPNKO-KRWDZBQOSA-N 409.482 4.799 0 50 HJAA COc1ccc(CNc2nc(C)c(-c3ccn(-c4ccccc4)n3)s2)cc1OC 11840790 GFCRXHQLOMPYKM-UHFFFAOYSA-N 406.511 4.934 0 50 HJAA Cc1cccc(-c2cccc(C(=O)NC[C@H]3Cc4cccc(-c5cncnc5)c4O3)c2)c1 11880535 RZLIDOPBOMCANS-XMMPIXPASA-N 421.500 4.853 0 50 HJAA Cc1nc(NCc2c(C)nn(C)c2Cl)sc1-c1ccn(Cc2ccsc2)n1 12077859 SLKQHENQHSYMSX-UHFFFAOYSA-N 418.979 4.732 0 50 HJAA CN(C(=O)c1csc(-c2cccs2)n1)[C@H]1CCCN(C2Cc3ccccc3C2)C1 12386404 MHWPPPHYFRRGEW-SFHVURJKSA-N 423.607 4.575 0 50 HJAA CSc1ccccc1OCc1cc(C(=O)N(C)[C@@H](C)c2nc(C)cs2)no1 12710137 UQDLNYZBZOTOEN-ZDUSSCGKSA-N 403.529 4.574 0 50 HJAA O=C(CCC1CCN(Cc2cc3ccccc3o2)CC1)Nc1ccc2c(c1)OCCO2 14980757 MBSZLUOZRGGCOJ-UHFFFAOYSA-N 420.509 4.835 0 50 HJAA CC1=C(C)C[C@H](C(=O)Nc2sccc2C(=O)Nc2ccccc2F)[C@@H](C(=O)O)C1 17090606 XNYRIWJDRNQUAC-GJZGRUSLSA-N 416.474 4.525 0 50 HJAA COc1cccc(CN(C)C[C@@H]2CCCN(CCc3ccc(Cl)cc3)C2)c1OC 55060440 NLPGJEYPVMXWQX-FQEVSTJZSA-N 416.993 4.744 0 50 HJAA c1ccc(Cc2noc(CN3CCC[C@@]4(CCCN(Cc5ccccc5)C4)C3)n2)cc1 55227531 WVPFLEOOFNXCHT-AREMUKBSSA-N 416.569 4.539 0 50 HJAA CC(C)CCn1c(=O)c(C(=O)Nc2nc3ccccc3s2)c(O)c2ccccc21 101191245 XRNXOLUAFPYJEL-UHFFFAOYSA-N 407.495 4.615 0 50 HJAA CCOc1ccccc1C(=O)N[C@H]1CCCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)C1 169776605 DEKKCJRNJQILNX-SFHVURJKSA-N 424.932 4.528 0 50 HJAA COc1ccc(-c2noc([C@H](NC(=O)c3cccc4ccccc34)C(C)C)n2)cc1 238882053 CBOBHVDBJZJIDH-OAQYLSRUSA-N 401.466 5.026 0 50 HJAA COC(=O)c1sc(N2C[C@@H](c3cccc(C(F)(F)F)c3)OC[C@@H]2C)nc1Cl 241946730 UNLJLFFNASQVSU-CABZTGNLSA-N 420.840 4.568 0 50 HJAA O=C(CCCc1c[nH]c2ccccc12)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21 253412808 SCPFIOQUNAJIQW-OQKBBGGUSA-N 417.597 4.912 0 50 HJAA Cc1ccc([C@H](O)c2ccccn2)cc1NC(=O)c1ccc(N(C)c2ccccc2)nc1 774299020 WAGWDOMDLHMMKX-VWLOTQADSA-N 424.504 4.887 0 50 HJAA CC(=O)c1cn([C@@H](C)C(=O)Nc2c(-c3ccccc3)c(C)nn2C)c2ccccc12 1529095252 QFKGQLWJJMQLHL-INIZCTEOSA-N 400.482 4.753 0 50 HJAA Cc1ccc(CN(CC(C)C)S(=O)(=O)c2cc3c(cc2Cl)CCC3=O)s1 1875354994 WSKGNEVGNDPAPF-UHFFFAOYSA-N 411.976 4.686 0 50 HJAA COc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccccc3C)nc2c1 669819 PNZGRGCCOGOEEZ-UHFFFAOYSA-N 417.490 4.939 0 50 HJAA O=C(c1ccccc1Br)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 1051987 VTTGFVQPTLNPJD-UHFFFAOYSA-N 414.130 4.718 0 50 HJAA Cc1cc(Br)cc(C)c1NC(=S)NC(=O)c1ccc(F)cc1Cl 1110888 NWHJYJPRLVBSIB-UHFFFAOYSA-N 415.715 4.985 0 50 HJAA Cc1cc(OCC(=O)N2CCC(Cc3ccccc3)CC2)cc(C)c1Br 1160329 JTGITHUUXUBVBR-UHFFFAOYSA-N 416.359 4.926 0 50 HJAA O=C(CSc1ccc(Cl)cc1)Nc1ccc(Br)cc1C(=O)O 2998531 OQDUPKXCDMZGTD-UHFFFAOYSA-N 400.681 4.532 0 50 HJAA COc1cc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)cc(OC)c1OC 4301371 NKIZUUDAMWOGNX-CPJSRVTESA-N 416.477 4.955 0 50 HJAA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)c1 4703852 VZYRQCGSWRBCJS-UHFFFAOYSA-N 402.922 4.626 0 50 HJAA COc1ccccc1CCNC(=O)[C@H]1CC12CCN(CC[C@@H](C)c1ccccc1)CC2 11910983 DUNMBTVUJATVQU-ZJSXRUAMSA-N 420.597 4.650 0 50 HJAA O=C(c1ccc(-c2ccccc2)c(F)c1)[C@@H]1CCCN(C(=O)CCc2ccncc2)C1 12319948 SLCJRNHJCOGJIM-JOCHJYFZSA-N 416.496 4.942 0 50 HJAA COCC[C@H]1CCCCN1C(=O)c1cccc(OC2CCN(CC(C)(C)C)CC2)c1 12466836 IDCLNXBOTFHVLF-OAQYLSRUSA-N 416.606 4.607 0 50 HJAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)[C@H]2CC23CCCC3)CC1 12612664 UTMQKGVUKMQXMD-LJQANCHMSA-N 403.950 4.635 0 50 HJAA COc1cc(-c2nc(CN3CCCC[C@H]3c3nccs3)c(C)o2)cc2c1OCO2 12708322 PJLAKFABJPJECQ-INIZCTEOSA-N 413.499 4.571 0 50 HJAA COc1ccc(CN2CCC[C@@H](C(=O)c3ccc(Cl)cc3)C2)cc1Cn1cccn1 12759214 JBYLARROVLVBPI-HXUWFJFHSA-N 423.944 4.688 0 50 HJAA CC(C)CN1CCC(c2nnc(SCC3CCCCC3)n2C[C@@H]2CCCO2)CC1 19742357 LIFBCXDWPOXHJX-NRFANRHFSA-N 420.667 4.965 0 50 HJAA CCCCn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1ccccc1Cl)C3 19838369 GVBAHJNFBNGFPO-OAHLLOKOSA-N 401.963 4.559 0 50 HJAA COc1ccc(C(=O)N2N=C(c3cccs3)C[C@@H]2c2ccccc2)c(OC)c1OC 225496866 NLPZFYAONQZJNW-GOSISDBHSA-N 422.506 4.765 0 50 HJAA Cc1sc2nc(-c3ccc(O)nn3)nc(O)c2c1-c1ccc(Cl)cc1Cl 1776003581 YWRGWJPBLAQFLH-UHFFFAOYSA-N 405.266 4.842 0 50 HJAA C[C@@H](Nc1ncc(C(=O)NCc2ccc3ccoc3c2)cc1Cl)c1cccnc1 1875260164 DSNIIDOJZWOERU-CQSZACIVSA-N 406.873 4.979 0 50 HJAA O=C(O)CCC(=O)Nc1sc2c(c1C(=O)Nc1cccc3ccccc13)CCCC2 722400 HPLMMRSZDPBPTF-UHFFFAOYSA-N 422.506 4.836 0 50 HJAA COC(=O)c1ccc(NC(=S)N2CCc3c([nH]c4ccccc34)[C@@H]2C(C)C)cc1 1076324 MAIDMDYWKCOQOH-NRFANRHFSA-N 407.539 4.907 0 50 HJAA Cc1cccc(C(=O)Nc2ccc(NC(=S)NC(=O)c3ccc(C)cc3C)cc2)c1 1111318 NHGNJPHMCCBXKZ-UHFFFAOYSA-N 417.534 4.991 0 50 HJAA O=C(NC(=S)Nc1ccc2oc(-c3cccc(F)c3)nc2c1)c1ccc(F)cc1 1170303 JYSPXDNBMWNEKR-UHFFFAOYSA-N 409.417 4.900 0 50 HJAA Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCC(C)CC4)c3N2)cc1 1214261 OSQDEZPFAWQHQC-ROUUACIJSA-N 406.452 4.724 0 50 HJAA Cc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)O)cc2)c2cccc(Cl)c2)cc1 2980822 BWMOEJGKOKGHAR-UHFFFAOYSA-N 415.898 4.742 0 50 HJAA O=C(CSc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1)c1ccccc1 4184937 HZXDQQWICFUAKD-UHFFFAOYSA-N 413.568 4.668 0 50 HJAA O=C(c1nc2sccn2c1CN[C@@H]1CCCc2ccccc21)N1CCCCCCC1 11819044 HFNJAFPIUMCJFS-HXUWFJFHSA-N 422.598 4.969 0 50 HJAA Cc1ncc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4F)cc3)CC2)cn1 11933448 TXSOXMJIMIUGFX-UHFFFAOYSA-N 420.488 4.567 0 50 HJAA OC[C@]1(Cc2ccccc2)CCCN(Cc2cnc(-c3ccc(Cl)cc3)nc2)C1 12593491 IVRVCQUUHBPEDY-DEOSSOPVSA-N 407.945 4.614 0 50 HJAA CC(C)c1csc(CN2CCC(n3nccc3NC(=O)c3ccccc3)CC2)n1 19739575 PNRLIZLSVBBCOZ-UHFFFAOYSA-N 409.559 4.552 0 50 HJAA CC(C)(C)c1ccc(-c2nc(NCCCN3CCOCC3)c3ccccc3n2)cc1 19912090 CXLOWULJWKBDEV-UHFFFAOYSA-N 404.558 4.729 0 50 HJAA Cc1sc2ncnc(N3CCN(Cc4ccccc4)CC3)c2c1-c1ccccc1 54235496 BDRYMHBEWPDGQF-UHFFFAOYSA-N 400.551 4.989 0 50 HJAA Cc1ccccc1[C@H]1C[C@@H](C)N(C(=O)C(=O)Nc2nc(-c3ccccc3F)cs2)C1 170634785 UPLITLROELVYKX-CVEARBPZSA-N 423.513 4.601 0 50 HJAA O=C(O)c1ncoc1C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 725240873 JDFXGQDRKFWGJU-UHFFFAOYSA-N 418.449 4.501 0 50 HJAA O=C(Nc1ccc(-c2nnc3n2CCCCCC3)cc1)C1=NO[C@@H](c2ccccc2)C1 919696748 UVOMXSWCIWDEMS-OAQYLSRUSA-N 415.497 4.518 0 50 HJAA CO[C@H]1CN(c2cc(C)nc3cc(C(F)(F)F)ccc23)C[C@H]1Cc1cc(C)no1 1704313964 VFTGAOULGDBZPC-VLIAUNLRSA-N 405.420 4.552 0 50 HJAA O=C(NC1CC(c2ccc(OC(F)(F)F)cc2)C1)[C@H]1CCCc2c(O)cccc21 1875262142 PAMSZFFQJZEMKI-ZOJXTTQQSA-N 405.416 4.773 0 50 HJAA O=C([C@@H]1C[C@@]12C(=O)Nc1ccccc12)N1CCC[C@@H]1c1cc(Cl)cc(Cl)c1 1875347080 QRTMEPVAIIANPF-CDXJDZJCSA-N 401.293 4.567 0 50 HJAA Cc1csc(Oc2ccc(NC(=O)[C@H]3CCC(=O)c4cccn43)cc2Cl)n1 2325750268 HRDUNFGFQZTNFO-OAHLLOKOSA-N 401.875 4.855 0 50 HJAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)c1ccc2c(n1)CCOC2 2325862571 ZKONUKISOCFCQK-UHFFFAOYSA-N 403.482 4.891 0 50 HJAA Cc1cc(=O)oc2cc(Oc3ccc4nnc(-c5cccc(F)c5)n4n3)c(Cl)cc12 2325869555 TUWHOANPKZZWPR-UHFFFAOYSA-N 422.803 4.791 0 50 HJAA O=C(NCc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc2ccccc2c1 1078506 OXJJOTYRPXTZNB-UHFFFAOYSA-N 416.502 4.571 0 50 HJAA Cc1ccccc1CN1C(=O)[C@](O)(CC(=O)c2ccc(F)cc2)c2cc(Cl)ccc21 1124294 JDXLPHXLNDUGOE-DEOSSOPVSA-N 423.871 4.795 0 50 HJAA NC(=O)c1cc(Cc2ccccc2)sc1NC(=O)Cc1c(Cl)cccc1Cl 2801265 UZWATOHDMOUPQQ-UHFFFAOYSA-N 419.333 4.926 0 50 HJAA Cc1ccc2nc(-c3ccccn3)cc(C(=O)N3CCN(C4CCCCC4)CC3)c2c1 5048584 PCUVYRXEQBDFHB-UHFFFAOYSA-N 414.553 4.696 0 50 HJAA CCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl 5792256 CREPRYJGANIVOU-ZDUSSCGKSA-N 414.761 4.505 0 50 HJAA CCn1ccnc1CNCc1cn(-c2ccc(OC)cc2)nc1-c1ccccc1Cl 11819686 SVJAUXJLWUPUGT-UHFFFAOYSA-N 421.932 4.708 0 50 HJAA Cc1cccc(OCCOc2c(Cl)cc(/C=C3\SC(=N)NC3=O)cc2Cl)c1 15800301 LCMSOTZEKDBDNZ-YBEGLDIGSA-N 423.321 4.898 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3F)cc2CNCCc2ccc(O)cc2)cc1 19226182 BAHMHTGWDUXZNK-UHFFFAOYSA-N 417.484 4.725 0 50 HJAA COCCn1cc(CC(=O)N[C@H]2CCCc3c2[nH]c2ccccc32)c2ccccc21 253414966 ZFLCIURKBURVPQ-QFIPXVFZSA-N 401.510 4.505 0 50 HJAA biogenic CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257355307 AELZDZIWKOZSSW-NQSPLJPISA-N 418.574 4.709 0 50 HJAA CCOc1ccc([C@H]2Cn3nc(-c4nc(-c5ccc(C)c(C)c5)no4)cc3CO2)cc1 263617339 NGQQSUIBFQEDLM-JOCHJYFZSA-N 416.481 4.887 0 50 HJAA COc1ccc(Br)cc1S(=O)(=O)N(C)[C@H](C)c1cc2ccccc2o1 392271396 UPCPQAOXMPYDAB-GFCCVEGCSA-N 424.316 4.586 0 50 HJAA CC[C@H](C)[C@@H]1SC[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 725240461 HRIYWBAEXOUWJP-WVFSVQOHSA-N 411.523 4.810 0 50 HJAA COCc1n[nH]c(NC(=O)c2cccc(OC(F)F)c2)c1-c1ccc(Cl)cc1 1641203193 ZCSPUKFFGBOMMX-UHFFFAOYSA-N 407.804 4.730 0 50 HJAA Cc1ccc(C[C@H](CO)CN[C@H](CC(C)C)c2ccccn2)cc1Br 2325842419 XOFIPPWAPRZECO-GHTZIAJQSA-N 405.380 4.681 0 50 HJAA CC[C@@H](C)c1ccccc1OCC(=O)Nc1sc2c(c1C(=O)OC)CCCC2 676811 BZQIZPAEVPRKIP-CQSZACIVSA-N 401.528 4.945 0 50 HJAA O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1cccc(I)c1 936150 TUJKPSHRDMVKAM-UHFFFAOYSA-N 424.238 4.806 0 50 HJAA Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3)nc2c1 1179550 LZAZHYLPTBFKGL-UHFFFAOYSA-N 401.491 4.859 0 50 HJAA O=C(NC1CCCCC1)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12 1219031 HUEQBISZVJGQMB-UHFFFAOYSA-N 406.383 4.617 0 50 HJAA CCc1cc(Br)ccc1NC(=S)NCCc1ccc(OC)c(OC)c1 2852455 CDQLLCHHYHBEDQ-UHFFFAOYSA-N 423.376 4.558 0 50 HJAA CCCOc1ccc(C(=O)Nc2ccc(I)cc2Cl)cc1 2951243 BZJWSABVJWSRSO-UHFFFAOYSA-N 415.658 4.986 0 50 HJAA CC(C)(COC(=O)Nc1cccc(Cl)c1)NC(=O)C12CC3CC(CC(C3)C1)C2 4727600 BVUXUJWCPQXYBY-UHFFFAOYSA-N 404.938 5.000 0 50 HJAA O=C(Nc1ccccc1-c1ccccc1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 9225099 SHDHJAUBRIMSQA-UHFFFAOYSA-N 422.440 4.995 0 50 HJAA CN(C[C@H]1CCCN(CCc2ccccc2F)C1)C(=O)c1ccc(C(F)(F)F)cc1 12297772 ILXRYXHUUNCMJQ-QGZVFWFLSA-N 422.466 4.871 0 50 HJAA COc1ccc(F)c(-c2nc(CN3CCN(c4cccc(C)c4C)CC3)c(C)o2)c1 55107501 HZNMNBCFDDIYRS-UHFFFAOYSA-N 409.505 4.737 0 50 HJAA COc1cccc(-c2nc3cc(SC)ccc3cc2CN(C)Cc2ncc[nH]2)c1 72408789 KCJIGZQMMSRNHN-UHFFFAOYSA-N 404.539 4.987 0 50 HJAA O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)N[C@H]1C[C@H]2CC[C@H]1C2 101949735 AGEHSBRYMQKTRD-QEJZJMRPSA-N 407.461 4.559 0 50 HJAA Cc1nc2cc(C(=O)N3CC[C@@](O)(c4ccccc4)[C@H]4CCCC[C@H]43)ccc2s1 1506428776 SVJCJPPBBRLSFE-XZDHIHRUSA-N 406.551 4.897 0 50 HJAA COc1ccccc1-c1nc(CN2CC[C@H](c3cccc(OC)c3OC)C2)c(C)o1 1529172465 ICPSBTFWQYDJGU-KRWDZBQOSA-N 408.498 4.665 0 50 HJAA NC(=O)[C@@H](NCc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)c1ccc(F)cc1 1875253669 IYGCCKKOKCNYQZ-FQEVSTJZSA-N 418.390 4.953 0 50 HJAA Cc1c(NC(=O)[C@H](c2ccccc2)n2cnc3ccccc32)cnn1-c1ccccc1 1875264256 GDHQEPZDLXNOCW-DEOSSOPVSA-N 407.477 4.759 0 50 HJAA C[C@@H](Oc1c(F)c(F)cc(F)c1F)C(=O)Nc1nc(-c2ccc(F)cc2)cs1 2103304 KWMXPMUKQCDAGA-MRVPVSSYSA-N 414.355 4.912 0 50 HJAA Cc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=N3)cc1 2256570 SCNMAJFBWPLJQU-RPWUZVMVSA-N 410.452 4.938 0 50 HJAA CCCCOc1ccccc1C1C(C(=O)OC)=CN(c2ccccc2)C=C1C(=O)OC 2805700 FQFVMQAAXRMZAR-UHFFFAOYSA-N 421.493 4.583 0 50 HJAA CCOc1ccc(-n2c(-c3ccc(OC(F)F)c(OCC)c3)n[nH]c2=S)cc1 6910670 WNZKCHUNEPQXLD-UHFFFAOYSA-N 407.442 4.996 0 50 HJAA COc1cc(C)c(-c2nc(CN3CCC(OCc4ccccn4)CC3)c(C)o2)cc1C 11665338 HERZSMCNULVNKJ-UHFFFAOYSA-N 421.541 4.852 0 50 HJAA O=C(c1cc(COc2cccc3cnccc23)on1)N(Cc1ccccc1)CC1CC1 11818325 JWWSVXSEZLNJPN-UHFFFAOYSA-N 413.477 4.854 0 50 HJAA O=C(c1cccc2ccccc12)[C@H]1CCCN(C(=O)c2cccc(Cn3cccn3)c2)C1 12206642 GWVMRCUWAJFXKH-QHCPKHFHSA-N 423.516 4.820 0 50 HJAA Cc1c([C@H](C)NC(=O)c2cc(C(F)(F)F)ccc2Cl)cnn1-c1ccccn1 12319700 OTYMXMSTZIEAQT-NSHDSACASA-N 408.811 4.739 0 50 HJAA COC(=O)c1ccc(CN2CCC(C(=O)Nc3cccc(-c4ccco4)c3)CC2)cc1 12590105 LXKMGPXGRXYDJO-UHFFFAOYSA-N 418.493 4.584 0 50 HJAA COc1ccc(-c2nc(CN(C)[C@@H](C)c3nc(C)cs3)c(C)o2)c(OC)c1C 12744905 WHELIISKEUKKPL-AWEZNQCLSA-N 401.532 4.934 0 50 HJAA COc1cc(C)c(-c2nc(CN3CCC(OCc4cccnc4)CC3)c(C)o2)cc1C 23541439 NUQKJXAERFNAGV-UHFFFAOYSA-N 421.541 4.852 0 50 HJAA Ic1ccc(-c2ccc(I)s2)s1 37246161 QUQPGKLCKMUWCP-UHFFFAOYSA-N 418.062 4.686 0 50 HJAA CCc1nn2c(nnc3c(=O)n([C@@H]4CCCC[C@H]4C)ccc32)c1-c1ccc(F)cc1 40391680 LIFGWHIGSFIDAS-RDTXWAMCSA-N 405.477 4.559 0 50 HJAA CN=[S@](=O)(C[C@]1(O)CCC[C@]2(CCCS2)[C@@]12CCCS2)c1ccccc1 43762987 MQDKVINODNIUNZ-YVDDDVPZSA-N 411.658 4.590 0 50 HJAA CCc1ccc(CC(=O)N2CCC[C@]3(CCc4cnc(-c5ccccc5)nc43)C2)cc1 1704301185 OAIXPZNLQIQXSM-MHZLTWQESA-N 411.549 4.755 0 50 HJAA c1cc2c(c(-n3nc(Cc4ccncc4)nc3CSc3ccncc3)c1)CCCC2 1875347529 OWXPGOQPHPGPGB-UHFFFAOYSA-N 413.550 4.819 0 50 HJAA C[C@H](NC(=O)[C@@H](NC(=O)c1cccs1)c1ccccc1)c1ccc2ncsc2c1 2325743955 BPMYNJQLEQLJKW-XOBRGWDASA-N 421.547 4.706 0 50 HJAA CCOC(=O)c1c(NC(=O)COc2cccc3ccccc23)sc2c1CCCC2 670508 MJTZFJIROHPEGJ-UHFFFAOYSA-N 409.507 4.974 0 50 HJAA COC(=O)c1c(NC(=O)[C@H](C)Oc2ccccc2)sc2c1-c1ccccc1CC2 2768696 UXNATVZKXFGTHT-AWEZNQCLSA-N 407.491 4.706 0 50 HJAA COc1ccc(-c2noc([C@@H](C)Oc3ccc(Br)cc3)n2)cc1OC 2850333 SSFHXSBGEKVEAB-LLVKDONJSA-N 405.248 4.656 0 50 HJAA CCc1ccc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 2873321 QKQRYGGOTNIHIU-UHFFFAOYSA-N 422.550 4.700 0 50 HJAA CCCSc1nnc2c(n1)O[C@@H](c1ccco1)Nc1ccc(Br)cc1-2 2978352 FBKDHSMRWRFPIZ-HNNXBMFYSA-N 419.304 4.899 0 50 HJAA COc1cc2ccccc2cc1C(=O)Nc1ccc(N2CCN(C)CC2)c(Cl)c1 4821476 WLZVTYGBLGDINW-UHFFFAOYSA-N 409.917 4.506 0 50 HJAA O=C(NCc1ccccc1)/C(=C\c1ccccc1)NC(=O)c1cccc2ccccc12 4950179 VZSBGDVAEATJBA-XIEYBQDHSA-N 406.485 4.927 0 50 HJAA CCc1sc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1Br 5949902 XXLMAGSBDQLBED-UHFFFAOYSA-N 413.768 4.689 0 50 HJAA Cc1cc(Cl)c2oc(C(=O)N3CCC(CCN4CCCC4=O)CC3)c(C)c2c1 11932777 OFQHBVMIDOYYFX-UHFFFAOYSA-N 402.922 4.568 0 50 HJAA CC(C)CN(C)[C@H]1CCc2c(sc3ncn(CCCc4ccccc4)c(=O)c23)C1 12001907 DLHRULMFGYYJON-IBGZPJMESA-N 409.599 4.536 0 50 HJAA CC[C@@H]1CCCCN1C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C 12166331 UGBAFSYIAOJSPZ-HXUWFJFHSA-N 415.541 4.531 0 50 HJAA Cc1oc(-c2cccs2)nc1CN1CCC[C@@H](Nc2ccc3c(c2)OCCO3)C1 12431583 CSRBQAUBBXRRDM-QGZVFWFLSA-N 411.527 4.559 0 50 HJAA Cc1ccc(C)c(-c2n[nH]cc2CN2CCC[C@@H](C(=O)c3ccc4c(c3)OCO4)C2)c1 23310897 HQYGYAXYQBEYFR-LJQANCHMSA-N 417.509 4.517 0 50 HJAA COc1cc(CN(C)C[C@H]2CCCN(CCc3ccc(F)cc3)C2)c(Cl)cc1O 55053423 LXLBVYFWVQXTJA-GOSISDBHSA-N 420.956 4.580 0 50 HJAA Cc1ccccc1-n1nnnc1[C@@H](c1ccccc1)N(C)Cc1cccc(Cl)c1 55447603 XECRCZUHNWUOJC-JOCHJYFZSA-N 403.917 4.846 0 50 HJAA Fc1ccc(-c2ccc([C@H]3CCNC[C@@H]3COc3ccc4c(c3)OCO4)cc2)cc1 71244471 KGCNJTDZPZEYEM-NFBKMPQASA-N 405.469 4.994 0 50 HJAA O=C(N[C@@H]1CCOc2c(Cl)cccc21)N1CCC(C(F)(F)F)(C(F)(F)F)C1 170630125 DGOXQPYBDJZLLW-LLVKDONJSA-N 416.749 4.690 0 50 HJAA C[C@H](CO)NC(=O)c1ccc(NCc2ccc(-c3ccc(Cl)cc3)s2)cc1 225642545 FJYYTBAOKYYPCK-CQSZACIVSA-N 400.931 4.791 0 50 HJAA C[C@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)N2CCC[C@H]3CCCC[C@H]32)o1 229951722 WIQDWFXQZDPGIF-HDMKZQKVSA-N 419.522 4.622 0 50 HJAA C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(Oc4ccc(Br)cc4)cc3)C(=O)[C@H]21 239403096 RMJVWSPVBRUOST-VMDGZTHMSA-N 412.283 4.943 0 50 HJAA COc1ccc([C@@H]2Cn3cnc(-c4nc(-c5ccccc5Cl)no4)c3CO2)cc1 263616637 JVRVQTUVSPUIQG-SFHVURJKSA-N 408.845 4.534 0 50 HJAA C[C@H](C(=O)OCc1cc(Cc2ccccc2)on1)c1ccc(Br)cc1 1875345044 TZOLDVHRLAVVDO-AWEZNQCLSA-N 400.272 4.875 0 50 HJAA COc1cc(OC)cc(C(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1 861647 VCYVYFQFQGQNTL-UHFFFAOYSA-N 410.857 4.862 0 50 HJAA COc1ccc(-c2nc(-n3c(C)c(C(C)=O)c(C(C)=O)c3C)sc2C)cc1OC 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COc1cc(CNC(=O)C(C)(C)Cc2nc3ccccc3[nH]2)ccc1OC1CCCC1 225573951 WKVPVJAHQUVBJB-UHFFFAOYSA-N 421.541 4.778 0 50 HJAA Cc1ccn(C)c(=O)c1NC(=O)N[C@@H]1CCCC[C@H]1c1ccc(C(F)(F)F)cc1 1875261256 SBOUSFBDMCCQDN-DLBZAZTESA-N 407.436 4.560 0 50 HJAA CSCc1c(C(=O)N[C@@](C)(C(N)=O)c2cccc(Cl)c2)sc2ccccc12 1875263303 RXVBDIVEJUIRAY-HXUWFJFHSA-N 418.971 4.548 0 50 HJAA COC(=O)c1ccc(NC(=O)N2CC[C@@H](c3ccccc3C(F)(F)F)C2)cc1F 1875310761 BJSPYNOJHMUHHJ-GFCCVEGCSA-N 410.367 4.653 0 50 HJAA CC(C)[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1C(=O)c2ccccc2C1=O 944971 DADFXADPBVBVRD-MRXNPFEDSA-N 424.806 4.618 0 50 HJAA CCN1C(=O)/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)N(C)C1=S 1139790 QCWMFYQSFFZLSA-YVLHZVERSA-N 421.349 4.992 0 50 HJAA CCOc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 1171211 DXVORUHJLGBYJD-UHFFFAOYSA-N 417.943 4.989 0 50 HJAA COC[C@H]1CCN(C(=O)c2ccc3oc(-c4ccc(C(F)(F)F)cc4)nc3c2)C1 12057798 GFRAEYSXQOYZLR-ZDUSSCGKSA-N 404.388 4.622 0 50 HJAA O=C(Nc1ccccc1Oc1cccnc1)[C@H]1CCCN(C(=O)C2=CCCCC2)C1 12208482 FOQXYQVKJJZNIZ-IBGZPJMESA-N 405.498 4.551 0 50 HJAA c1csc(CNCc2cc3cc4c(cc3nc2OCC2CCCCC2)OCO4)n1 59322849 CCISOWCBHJXXHB-UHFFFAOYSA-N 411.527 4.669 0 50 HJAA CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)Nc4cc(Cl)ccc4C)c3)C(=O)[C@H]21 101875563 LTYWCVNBSFTFAT-FCXXMXSZSA-N 420.896 4.602 0 50 HJAA CCc1cc2c(=O)n(Cc3coc(-c4ccccc4C(F)(F)F)n3)cnc2s1 1458899482 WTNTWGRAXJZPKX-UHFFFAOYSA-N 405.401 4.743 0 50 HJAA COc1cccc(CN2CCC[C@@]3(CCc4cnc(-c5ccccc5)nc43)C2)c1OC 1704338422 UPNYHFFGUWAFJQ-AREMUKBSSA-N 415.537 4.641 0 50 HJAA Cc1nn(C)c(C)c1/C=C1/C[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1O 1857741739 IFDSJTUAVYQLDO-CSBXBYNDSA-N 412.618 4.795 0 50 HJAA COc1cnc2ccccc2c1C(=O)N[C@@H]1CC2(CCC2)[C@H]1OCc1ccccc1 2325829254 DHDCRLDNYPIKSV-OFNKIYASSA-N 402.494 4.501 0 50 HJAA O=C(COc1ccc(Br)cc1)Nc1ccc(N2CCCC2)c(Cl)c1 666909 VMBZYRQIMIDKNV-UHFFFAOYSA-N 409.711 4.720 0 50 HJAA CCN(CC)S(=O)(=O)c1ccc(-c2csc(Nc3ccccc3OC)n2)cc1 712707 JFOVLJBBKLGPIL-UHFFFAOYSA-N 417.556 4.593 0 50 HJAA Cc1nn(-c2ccccc2)c2c1[C@@]1(C)C[C@@](C)(O2)c2c(C)nn(-c3ccccc3)c2O1 858237 BSONLUOANXJZKZ-JWQCQUIFSA-N 412.493 4.980 0 50 HJAA COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C 1077066 ZXLQSZUYBYCJDS-UHFFFAOYSA-N 424.570 4.827 0 50 HJAA COc1ccc(OC)c([C@@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCCC4)c3C)C2)c1 1080593 IJCXBABRDAPANM-HNNXBMFYSA-N 411.498 4.743 0 50 HJAA CCCc1oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2c1C(=O)OCC 1154888 ALRKHTJJRQKWNT-UHFFFAOYSA-N 405.447 4.502 0 50 HJAA CC[C@@H](C)c1ccc(O)c(NC(=S)NC(=O)c2cccc(Br)c2)c1 1180531 HFVUQJIROAOPOK-LLVKDONJSA-N 407.333 4.795 0 50 HJAA COP(=O)(OC)[C@@H](NC(=O)c1cccc2ccccc12)C(Cl)(Cl)Cl 3214559 FIWFUIBGFALHGO-CQSZACIVSA-N 410.621 4.752 0 50 HJAA C[C@H](SCc1ccccc1)C(=O)Nc1ccccc1C(=O)NCc1ccccc1 4872929 OVBBTXHNORKBLA-SFHVURJKSA-N 404.535 4.877 0 50 HJAA CCOc1ccc(CCNc2ncnc3onc(-c4ccc(F)cc4)c23)cc1OCC 8583786 AHKGEUGSYCYBEP-UHFFFAOYSA-N 422.460 4.876 0 50 HJAA Cc1ccc(-c2n[nH]cc2CN2CCC([C@@H](O)CCc3ccccc3)CC2)cc1C 12433703 IVPAXMNMTHDCNE-VWLOTQADSA-N 403.570 4.899 0 50 HJAA O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)[C@H]1CCCN(Cc2ccco2)C1 12447503 AEIQEFCRIHIYPA-SFHVURJKSA-N 400.482 4.674 0 50 HJAA COCCc1nc2ccc(C(=O)N3CCC[C@@H]3c3nc4ccccc4s3)cc2o1 12755446 PJPPUUWKZSRTLD-QGZVFWFLSA-N 407.495 4.604 0 50 HJAA Cc1noc(C)c1CCC(=O)N[C@H]1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1 14953130 LPOMSZLVAGMEKI-QFIPXVFZSA-N 420.557 4.901 0 50 HJAA Cc1nc(NCc2cccc3c2OCO3)sc1-c1ccn(CCc2cccs2)n1 14978228 HGUPSTYPALAFDP-UHFFFAOYSA-N 424.551 4.960 0 50 HJAA COc1cccc(CN2CC[C@H](N(C)Cc3cc4ccccc4s3)CCC2=O)c1 14993772 AFJGWQHDPCHDHO-HXUWFJFHSA-N 408.567 4.923 0 50 HJAA CN1CCN(C(=O)c2ccc3oc(Cc4ccccc4)nc3c2)C[C@H]1c1ccccc1 19788735 BMNFKIUBKYUBDX-QHCPKHFHSA-N 411.505 4.548 0 50 HJAA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]3CC[C@]2(OC(C)=O)C(C)=O)C1 253612345 JLYQTAVPLWZAFP-ZBZGGUAESA-N 416.558 4.772 0 50 HJAA C[C@H](O)c1ncc(CN2Cc3cnn(-c4ccccc4Cl)c3CC(C)(C)C2)s1 952893971 PAEFQRZEABQRRO-AWEZNQCLSA-N 416.978 4.620 0 50 HJAA O=S(=O)(c1c(Cl)ccc2ccccc12)N(C[C@@H]1Cc2ccccc2O1)C1CC1 1875355039 YBFLQYTXDNBJSX-SFHVURJKSA-N 413.926 4.650 0 50 HJAA N[C@H](c1noc(-c2occc2-c2ccccc2)n1)c1ccccc1OC(F)(F)F 2325705573 KFQBEEFJNHBERF-INIZCTEOSA-N 401.344 4.943 0 50 HJAA CC(C)(C)OC(=O)[C@@H](CC1CCCCC1)NC(=O)c1ncc(Cl)cc1Cl 2325853056 BNZXHDLDCPPTGU-OAHLLOKOSA-N 401.334 4.799 0 50 HJAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)c1ccco1 632098 UWTDQLSZGGOORX-UHFFFAOYSA-N 408.504 4.504 0 50 HJAA Cc1cc2c(cc1C)N[C@@H](CC(=O)Nc1ccccc1SC(F)(F)F)C(=O)N2 856519 SNOTUZABHQHXGM-HNNXBMFYSA-N 409.433 4.677 0 50 HJAA c1ccc(CCSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1 1135499 QCPSURRPMPJYSC-UHFFFAOYSA-N 401.491 4.998 0 50 HJAA CC(=O)Nc1ccc(C(=O)OCc2ccc(C(=O)Oc3ccc(Cl)cc3)cc2)cc1 2868582 BJOZFTQJDSPNOQ-UHFFFAOYSA-N 423.852 4.875 0 50 HJAA CCCOc1cccc(C(=O)Nc2ccc(I)cc2Cl)c1 2951682 SZXZGLBLRYGDSG-UHFFFAOYSA-N 415.658 4.986 0 50 HJAA COc1ccc2c(Sc3ccccc3)c(C(=O)NCCCN3CCCCC3)[nH]c2c1 6798887 SFHUOEMNRZWMKN-UHFFFAOYSA-N 423.582 4.934 0 50 HJAA COc1ccc(-n2cc(CNCc3cn(C)nc3C)c(-c3ccccc3Cl)n2)cc1 11818662 AXQUNPDRQQSGPP-UHFFFAOYSA-N 421.932 4.533 0 50 HJAA COC(=O)c1c(NC(C)=O)c2cc(N[C@@H](C)CC(C)C)cnc2n1CCC(C)C 14541411 KAXQBMQFXLSFIT-HNNXBMFYSA-N 402.539 4.674 0 50 HJAA COc1ccc(-n2ncc([C@H](C)NCc3c(C)cc(C)cc3-n3cccn3)c2C)cc1 15075456 MSFYXZOHMFXTJB-IBGZPJMESA-N 415.541 4.843 0 50 HJAA CC[C@H]1CCc2c(sc(NC(=O)CCCC(=O)O)c2C(=O)Nc2ccccc2)C1 17090021 MNSUPMPKCFXPAN-AWEZNQCLSA-N 414.527 4.709 0 50 HJAA COc1ccc(OC)c2nc(-c3cccc(C)c3)c(CN(C)Cc3ccno3)cc12 72476447 LBVWDRBRIPANLK-UHFFFAOYSA-N 403.482 4.847 0 50 HJAA COc1ccc(-c2noc([C@@H](c3cccc(Br)c3)N3CCCC3)n2)cc1 170615943 ASFHKCWHEFLWKA-GOSISDBHSA-N 414.303 4.693 0 50 HJAA Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N1CC[C@@H](c2cccc(F)c2)C1 225548729 REYPJKUCAKARPH-OAHLLOKOSA-N 401.844 4.742 0 50 HJAA CC(=O)O[C@@H]1C=C2CC[C@@H]3[C@H]4CC[C@](OC(C)=O)(C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 253369894 JNZLFQBVNULBKB-AMFVFTMOSA-N 416.558 4.772 0 50 HJAA O=C(C[C@H](c1ccccc1)n1cccc1)N1CCC(O)(c2ccc(Cl)cc2)CC1 253402890 GSVLAXOMXFXXBS-JOCHJYFZSA-N 408.929 4.631 0 50 HJAA CC(=O)OC[C@H](OC(C)=O)[C@@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]21C 257350094 URKJWXDOTCRSDL-RSQOWLEJSA-N 420.590 4.645 0 50 HJAA COC(=O)/C=C1\CC[C@@H]2[C@H]3CC=C4C=C(N5CCCC5)CC[C@@]4(C)[C@@H]3C(=O)C[C@@]12C 257358875 WWWFGNPHCWUJER-NFIZVPAESA-N 409.570 4.817 0 50 HJAA O=C(Nc1ccc2nncn2c1)c1cc(-c2ccc(Cl)s2)nc2ccccc12 777445065 KGJCTLYCTLYHOR-UHFFFAOYSA-N 405.870 4.912 0 50 HJAA COc1cc2c(=O)n(Cc3ccc(SC)c(OC)c3)ccc2cc1Br 1875322791 IFYAVYHSQNVKKZ-UHFFFAOYSA-N 420.328 4.551 0 50 HJAA Cc1ccc(OCCSc2nnc(NC(=O)Nc3ccccc3F)s2)cc1 2824387 RTBGHWYLLYTHJO-UHFFFAOYSA-N 404.492 4.801 0 50 HJAA O=C(Nc1ccc(Br)cc1)c1cn(-c2ccccc2)nc1-c1cccnc1 3243292 WOHCWQYGUNPFLY-UHFFFAOYSA-N 419.282 4.949 0 50 HJAA CCc1cc2c(=O)c(-c3cc4c(cc3C)OCCO4)c(C(F)(F)F)oc2cc1O 5667174 NSOIAKTUHGHIGT-UHFFFAOYSA-N 406.356 4.826 0 50 HJAA CCCCc1nc(CN(CC)C[C@H]2CCCN(CCc3cccc(OC)c3)C2)c[nH]1 12302505 VALXXWRJHMIXPQ-JOCHJYFZSA-N 412.622 4.538 0 50 HJAA Cc1cc(C)n(-c2ccc(NC(=O)[C@H]3CCCCN3CCCC(F)(F)F)cc2)n1 12711302 KHJLIHYNCHCDSY-LJQANCHMSA-N 408.468 4.625 0 50 HJAA O=C(NCc1cccc(Cl)c1)c1cnn2c1N[C@H](c1ccco1)C[C@@H]2C(F)(F)F 13124496 GWGQYIUQJQAYJJ-GOEBONIOSA-N 424.810 4.720 0 50 HJAA COc1cc(CNC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc(OC)c1OC 13320457 QPIYQUUUYNETBU-UHFFFAOYSA-N 418.799 4.706 0 50 HJAA COc1cccc([C@H]2Oc3ccc(C)cc3C3=C2[C@H](c2ccccc2)N2NC=NC2=N3)c1 25783713 RWQOEKGAOSICQI-LOSJGSFVSA-N 422.488 4.808 0 50 HJAA O=C(N[C@H](CSc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 137375990 NEPLBXLAJXQDSK-JOCHJYFZSA-N 419.502 4.771 0 50 HJAA CCCC[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2ON1c1ccccc1 137625875 HKJYIXSCILEBFO-CEXWTWQISA-N 419.308 4.862 0 50 HJAA COc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCC[C@H]2c2cccn2C)cc1Cl 240278285 DQANOALZNZNFCP-JTHBVZDNSA-N 423.944 5.204 0 50 HJAA CCn1c(SCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)nnc1-c1ccc(Cl)cc1 241897145 TVZAKGCUDUBVNF-JJRVBVJISA-N 406.983 4.651 0 50 HJAA COc1cc(C(=O)N[C@H](C)c2cc(Cl)cc3c2OCC3)ccc1OCC(C)C 1456193785 KQSNMOCFQKKWRR-CQSZACIVSA-N 403.906 4.809 0 50 HJAA Cc1ccc(Br)c(S(=O)(=O)N(C)[C@H](C)c2cc3ccccc3o2)c1 1474817446 QPLHURCCRMUAIN-CYBMUJFWSA-N 408.317 4.885 0 50 HJAA CC(=O)c1ccc(O[C@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)cc1 971145 OVPYIYYZNIKEMZ-KRWDZBQOSA-N 400.689 4.703 0 50 HJAA Cc1ccc(C)c(NC(=O)CSc2nnc(COc3ccc(C(C)C)cc3)n2C)c1 1142586 STESWDAQTMYLCW-UHFFFAOYSA-N 424.570 4.865 0 50 HJAA COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)COc2ccc(F)cc2)cc1 1151937 REFPJEUOAFAJDZ-UHFFFAOYSA-N 419.408 4.829 0 50 HJAA COc1cc(C)ccc1OCCOCCOc1ccc(Br)cc1Cl 2994695 WYYSVSAABAOSKR-UHFFFAOYSA-N 415.711 4.894 0 50 HJAA CCC(=O)OC[C@@]12CO[C@H](c3ccccc3OC(=O)CC)[C@@H](C(C)=C[C@H]1C)[C@H]2C 4029251 SILOCWNFXQCZOK-CVEYUPAISA-N 400.515 4.861 0 50 HJAA biogenic Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc3c(c2)OCO3)cc1C 8414463 DBQVQJPDNPCGHV-UNOMPAQXSA-N 420.490 4.503 0 50 HJAA O=C(Nc1ccccc1)OCC12CO[C@@H](c3ccccc3)N1[C@H](c1ccccc1)OC2 19855716 PYYKMQXZDSPOMH-GOTSBHOMSA-N 416.477 4.734 0 50 HJAA Cc1ccccc1CN1CCN(C(=O)c2cc(-c3ccncc3)nc3ccccc23)CC1 20418560 QKSVNBWCNXZWFH-UHFFFAOYSA-N 422.532 4.563 0 50 HJAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2NC(=O)CC1CCN(C(C)C)CC1 20994152 QUESWMCIWHQLPH-QFIPXVFZSA-N 422.617 4.821 0 50 HJAA C[C@@]12CC3CC(C(=O)N4CCC[C@@H]4c4nc(-c5ccccn5)no4)(C1)C[C@](C)(C3)C2 55371355 WDRKOKUYGVEPAR-QAEBQBLHSA-N 406.530 4.792 0 50 HJAA CCOc1ccc(-c2c(-c3ccccc3)ncn2Cc2c(C)noc2C)cc1CO 65388230 HEOJWTDASHOBBN-UHFFFAOYSA-N 403.482 4.761 0 50 HJAA C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CCC(=O)Nc1ccc(OCc2ccccc2)cc1 239025423 BOQRVJRRDQKUTH-SELNLUPBSA-N 408.542 4.925 0 50 HJAA CC[C@@H](NC(=O)C1(c2ccc(S(C)(=O)=O)cc2)CCCCC1)c1cccs1 670444748 YNYHLWKXHMOHAD-GOSISDBHSA-N 405.585 4.621 0 50 HJAA O=C(c1cc(-c2ccc(F)cc2)cs1)N1CCN(Cc2ccc(Cl)nc2)CC1 1875335214 WRDYOHFTNVXDPC-UHFFFAOYSA-N 415.921 4.561 0 50 HJAA C=CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@@H](C(=O)NC(C)(C)C)c1cnccc1C 1875386860 BBQHOURZEZLVAX-JOCHJYFZSA-N 407.558 4.863 0 50 HJAA COc1ccc(-c2noc(COc3cc(C)c(Br)c(C)c3)n2)cc1OC 1159889 GZTNEJIHMXGLOJ-UHFFFAOYSA-N 419.275 4.712 0 50 HJAA O=C(Nc1cccc2ccccc12)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1178590 LAWVHEOJQCCJER-DEOSSOPVSA-N 420.468 4.686 0 50 HJAA COc1ccc([C@H]2C3=C(N=C4NC=NN42)c2ccccc2O[C@H]3c2cccs2)cc1 2246396 XSLOKBZZFFRAOL-VXKWHMMOSA-N 414.490 4.561 0 50 HJAA CCOc1ccc(NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)O)cc1 4866487 UTPMGSCJLVZZPD-STTLMXHVSA-N 413.473 4.632 0 50 HJAA O[C@@H](COc1ccc2ccccc2c1Br)Cn1cnc(-c2ccccc2)c1 8670825 VMQNHFMOHARIMT-GOSISDBHSA-N 423.310 4.906 0 50 HJAA Cc1nc(N2CCC(C(=O)N(C)Cc3ccsc3)CC2)nc2ccc(C(C)C)cc12 12150728 QICJKXCKOCVWCC-UHFFFAOYSA-N 422.598 4.998 0 50 HJAA CCC(CC)CN1CCC2(CC1)c1ccccc1[C@@H](NC(=O)c1ccco1)[C@@H]2OC 12197324 JJXMIGXOHAVQED-PKTZIBPZSA-N 410.558 4.549 0 50 HJAA COc1ccc(CN(C(=O)Cc2c(C)noc2C)C2CCCC2)cc1OC(C)C 12332962 XVXVNYCBCXVVDS-UHFFFAOYSA-N 400.519 4.601 0 50 HJAA Cc1ccccc1CCN1CCC(CN(C(=O)c2cscn2)C2CCCC2)CC1 14966948 PJMHEBIGIFLHSL-UHFFFAOYSA-N 411.615 4.791 0 50 HJAA O=C(CSC(=S)N1CCCCC1)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1 35984221 RQJXMEKZHUVQIH-OAQYLSRUSA-N 423.607 4.868 0 50 HJAA O=C(c1ccccc1)N1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1 67774159 JWUUQAOWRMWVRY-UHFFFAOYSA-N 402.475 4.704 0 50 HJAA Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccc(Cl)cc4)[C@H]3c3cccs3)C2=O)cc1 100723551 KCHGDRJDKWKBQG-SLFFLAALSA-N 424.909 4.761 0 50 HJAA O=C1OC(c2cccc(Cl)c2)=N/C1=C\c1ccc(OC(=O)c2ccccc2)cc1 136939320 MBTQQMVQPYGBCR-MOSHPQCFSA-N 403.821 4.904 0 50 HJAA COc1ccccc1-n1c(NC(=O)c2cc(C)n(C(C)(C)C)n2)nc2ccccc21 170640530 YHJKPONRPXSOKJ-UHFFFAOYSA-N 403.486 4.546 0 50 HJAA C[C@H](N[C@@H]1CCCc2c1cnn2Cc1ccccc1)c1ccc2c(c1)C(C)(C)C(=O)N2 1319193239 ZDBSXADCARFQAW-HTAPYJJXSA-N 414.553 4.889 0 50 HJAA CCOC(=O)C1=C(NC(=O)CC)Oc2ccc3ccccc3c2[C@@H]1c1ccccc1 622495 HJRTUKIWHCIDRL-NRFANRHFSA-N 401.462 4.665 0 50 HJAA COC(=O)c1c(NC(=O)COc2cc(C)c(Cl)c(C)c2)sc2c1CC[C@H](C)C2 636815 XZEJTOGFDXQIPM-NSHDSACASA-N 421.946 4.947 0 50 HJAA Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCCC4)sc3c2)cc1 693997 IMUGWXLJEZXJSH-UHFFFAOYSA-N 411.552 4.572 0 50 HJAA COc1cccc(-c2cc(C(F)(F)Cl)n3nc(C)c(Br)c3n2)c1 2786498 NZLOKZGGUVGWFM-UHFFFAOYSA-N 402.626 4.764 0 50 HJAA Cc1ccc(CN2C(=O)[C@](O)(c3c[nH]c4ccccc34)c3cc(Cl)ccc32)cc1 2841695 HEZHRKTUWLDQLK-XMMPIXPASA-N 402.881 4.912 0 50 HJAA Cc1cccc(C)c1NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C 4189273 LIIKPOQQTBAFPW-HXUWFJFHSA-N 407.514 4.859 0 50 HJAA biogenic O=C(C[C@@H](c1ccccc1)c1ccccc1O)NCC1(c2ccccc2)CCOCC1 4507449 WTFGHOBAXZYWCM-DEOSSOPVSA-N 415.533 4.779 0 50 HJAA CCOc1ccc([C@@H](CC(=O)O)NC(=O)c2sc3ccccc3c2Cl)cc1 4580597 CBZANZBYNIJPQW-OAHLLOKOSA-N 403.887 4.899 0 50 HJAA O=C(Nc1ccc(I)cn1)c1sc2ccccc2c1Cl 6457485 QXWKVULUQQMUID-UHFFFAOYSA-N 414.655 4.807 0 50 HJAA COc1cc(-c2nc(CN(C)Cc3cccc(-n4cccn4)c3)c(C)o2)ccc1F 11813508 VYGFRZAQTJSOOT-UHFFFAOYSA-N 406.461 4.615 0 50 HJAA COc1cccc(-c2nn(-c3ccccc3)cc2CN(C)CCC2CCOCC2)c1 11842876 FHLQMNYSHFQMKZ-UHFFFAOYSA-N 405.542 4.796 0 50 HJAA O=C(c1ccc2cc[nH]c2c1)N1CC[C@]2(CCCN(Cc3cccc(F)c3F)C2)C1 12297646 WNOKWJANLNHIIZ-DEOSSOPVSA-N 409.480 4.574 0 50 HJAA COc1cccc(-n2c(CN(C)C[C@@H]3CC=CCC3)nnc2SCC(C)C)c1 14990159 JNSWCLONXWMBDA-GOSISDBHSA-N 400.592 4.812 0 50 HJAA CC(=O)c1ccc(Oc2c(F)c(F)c(/C=C/CN3CCOCC3)c(F)c2F)cc1 20512607 DGQBJOOUDJGNSD-NSCUHMNNSA-N 409.379 4.583 0 50 HJAA CCn1c(CN(CC2CCN(C3CCCC3)CC2)C[C@H]2CCCO2)nc2ccccc21 91575978 IDRXOYLEWCRVEC-HSZRJFAPSA-N 424.633 4.692 0 50 HJAA COc1cc(OC)c2nc(Cl)c([C@H]3CC(c4cccs4)=NN3C(C)=O)cc2c1 170612556 DACWEENEDPPQQT-MRXNPFEDSA-N 415.902 4.665 0 50 HJAA O=C(c1ccc(Cl)c2cccnc12)N1CCC(Oc2ccc(F)cc2F)CC1 195641702 PMJQXTWRFHOZJN-UHFFFAOYSA-N 402.828 4.850 0 50 HJAA C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@H](C[C@@H]5[C@@H]4C[C@H](O)[C@@H]4C[C@H](O)CC[C@@]45C)[C@@H]3CN2C1 255989516 NEMWYOKGHGSVSC-WVHKJXIFSA-N 415.662 4.563 0 50 HJAA biogenic Cc1nc(N2CCC[C@@H](NCc3ccc(F)c(F)c3)CC2)nc2ccc(F)cc12 299794857 KTNODOMVDJDNHM-QGZVFWFLSA-N 400.448 4.504 0 50 HJAA Cc1ccc(C[C@@H](Nc2nc(O)c3cnn(-c4ccccc4)c3n2)c2ccccn2)cc1 301401992 QVUBGQUEFCCPMM-JOCHJYFZSA-N 422.492 4.620 0 50 HJAA O=c1c(-c2c(-c3ccc(O)cc3)nc3ccc(Cl)cn23)c(O)oc2ccccc12 888090085 AKKHTUOWDUDQSH-UHFFFAOYSA-N 404.809 4.839 0 50 HJAA CC(C)(C)OC(=O)N1CCC[C@@](F)(C(=O)Nc2ccc3ccc(Cl)cc3n2)C1 1875316710 CHPCYLUVHYZULO-FQEVSTJZSA-N 407.873 4.566 0 50 HJAA O=C(Cn1cnc2ccc(Cl)cc2c1=O)Nc1cc(Cl)c(Cl)cc1Cl 638865 DKWCVJDRNJJYMQ-UHFFFAOYSA-N 417.079 4.649 0 50 HJAA COc1ccc(C)cc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2)c1 1075787 PBUVREQHUKLNHS-UHFFFAOYSA-N 424.522 4.674 0 50 HJAA O=C(Nc1cccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1)c1ccccc1 1131030 YVQASGLREDSGQQ-UHFFFAOYSA-N 419.912 4.555 0 50 HJAA Cn1c2ccccc2c2cc(/C=C3/NC(=S)N(c4ccc(F)cc4)C3=O)ccc21 6402102 QDZOHCOBZFUDBL-CPNJWEJPSA-N 401.466 4.733 0 50 HJAA Cc1ccc(OC(C)(C)C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1 6613730 WVFRISZHBVCWAH-UHFFFAOYSA-N 407.341 4.808 0 50 HJAA Cc1ccc(-n2cc(CNCc3cn4ccsc4n3)c(-c3ccc(F)cc3)n2)cc1 11935410 FMVCXPZUJQCPDL-UHFFFAOYSA-N 417.513 4.986 0 50 HJAA CCOC(=O)C1CCN(c2nc3c(C)cccc3cc2CNCc2cccs2)CC1 12004268 JAMIZSWDIGFYMB-UHFFFAOYSA-N 423.582 4.674 0 50 HJAA CCOC(=O)C[C@@H]1CCCCN1Cc1nc(-c2ccc(OC)c(C)c2C)oc1C 12057714 MVGJRAKFKLFDAC-SFHVURJKSA-N 400.519 4.583 0 50 HJAA CC(=O)c1ccccc1-c1ccc2c(c1)C[C@@H](CNC(=O)c1cc(F)cc(F)c1)O2 12243977 GHMCTXYSYICRAI-FQEVSTJZSA-N 407.416 4.568 0 50 HJAA O=C(Nc1ncc(Cc2cccc(Cl)c2Cl)s1)[C@H]1COc2ccccc2O1 12273875 ZIIICOSLMPYCPW-MRXNPFEDSA-N 421.305 4.819 0 50 HJAA CSc1ncc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccc2F)cn1 14957467 FSDNOTOXJOPEFE-QFIPXVFZSA-N 404.514 4.967 0 50 HJAA O=C(c1ccccc1OC1CCN(Cc2cc3ccccc3o2)CC1)N1CCCC1 15074623 RURFHEIQBFFLAD-UHFFFAOYSA-N 404.510 4.712 0 50 HJAA Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1 20367846 QKHNXXIPAHOKPC-UHFFFAOYSA-N 423.563 4.555 0 50 HJAA COc1ccc(-c2noc(-c3cc4n(n3)C[C@@H](c3ccc(Cl)cc3)OC4)n2)cc1 263619267 XURVGBABBPTFDB-IBGZPJMESA-N 408.845 4.534 0 50 HJAA COc1ccc(NC(=O)[C@@H](OC(=O)Cc2ccc(Cl)cc2)c2ccccc2)cc1 328592327 QKYBMTADHYYBQX-QFIPXVFZSA-N 409.869 4.814 0 50 HJAA O=C(Nc1ccccc1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1 1113275 VBFOWBUNUZEIRT-UHFFFAOYSA-N 409.493 4.651 0 50 HJAA Cc1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1C(=O)N1CCOCC1 2734239 XWBQPGBBOHTETE-UHFFFAOYSA-N 401.293 4.989 0 50 HJAA O=C(Nc1cccc(Cl)c1)/C(=C\c1ccccc1Cl)NC(=O)c1ccco1 2849572 IBMYKQSVYBKITO-GZTJUZNOSA-N 401.249 4.996 0 50 HJAA CC(C)CNC(=O)c1ccccc1NC(=O)CSCc1c(F)cccc1Cl 2882239 BKRVEMSPHCQFEK-UHFFFAOYSA-N 408.926 4.737 0 50 HJAA COC(=O)c1c(C)oc2ccc(OCC(=O)c3ccc(Br)cc3)cc12 5091536 ACPIBEJJKBZKIQ-UHFFFAOYSA-N 403.228 4.552 0 50 HJAA biogenic Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1 5579292 NHFOUFBFAFJRHI-UHFFFAOYSA-N 400.887 4.702 0 50 HJAA CC(C)n1cc(CN(C)C[C@H]2CCCN(CCc3cccc(C(F)(F)F)c3)C2)cn1 11661154 CWQZGJKLPUCHDA-HXUWFJFHSA-N 422.539 4.869 0 50 HJAA COc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)/C=C/c2ccccc2)CC3)cc1Cl 11970990 WCTLEBHQZYZSAN-VQFGERMISA-N 424.928 4.629 0 50 HJAA CN(C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)C1CCCCC1 12320795 ZFUCNLXLRVPNRS-UHFFFAOYSA-N 407.558 4.530 0 50 HJAA COc1ccccc1C(=O)[C@H]1CCCN(C(=O)Nc2ccc(C(F)(F)F)cc2)C1 12759035 ZOBDJKDATPVRBW-AWEZNQCLSA-N 406.404 4.841 0 50 HJAA Cc1nn(Cc2ccccc2Cl)c2nc(-c3ccn(C)n3)cc(C(F)(F)F)c12 20604615 VITDGKJFTRWCNJ-UHFFFAOYSA-N 405.811 4.861 0 50 HJAA Cc1ccsc1-c1nc(CN2CCN(c3nc4ccccc4s3)CC2)c(C)o1 55211428 CDFNLUBHIKKISG-UHFFFAOYSA-N 410.568 4.952 0 50 HJAA Cc1ncoc1C(=O)N1CCOc2c(O)cc(-c3csc4ccccc34)cc2C1 67588303 YTOITNLTSAIPSG-UHFFFAOYSA-N 406.463 4.605 0 50 HJAA COCCc1nsc(NCc2c(Cl)cccc2OCc2cccc(OC)c2)n1 225515844 TUWRLQZNMKMSKS-UHFFFAOYSA-N 419.934 4.580 0 50 HJAA C[C@H](CCC(=O)NCCO)[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 253614906 HENFUZBSUMHZKR-LAZPPEIGSA-N 419.650 4.531 0 50 HJAA 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]3CC(=O)[C@@]12C 257347257 BNXKKGNFJUFIND-DLHQLTNKSA-N 404.591 4.775 0 50 HJAA FC(F)(F)c1ccccc1[C@@H]1CN(c2nccc(Oc3ccccc3)n2)CCO1 432830960 SPYRWOHYYXSNGA-SFHVURJKSA-N 401.388 4.866 0 50 HJAA Cc1cc(Oc2cc(Cl)ccc2CN(C)C(=O)c2coc(C(N)=O)c2)ccc1F 1303176916 XGPGCHWOQPBZSN-UHFFFAOYSA-N 416.836 4.544 0 50 HJAA CC(C)n1cc(NC(=O)C2(c3ccccc3)CCN(Cc3ccccc3)CC2)cn1 1506420160 WJHSLJFQJFGOFB-UHFFFAOYSA-N 402.542 4.637 0 50 HJAA Cc1ccc(S(=O)(=O)[N@@]2[C@@H](c3ccccc3Cl)[C@@H]2C(=O)c2ccccc2)cc1 1857795460 FMGFBRMSSVEZEI-IMSXRSKXSA-N 411.910 4.646 0 50 HJAA COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(Cl)c1N1CCCCC1 1068535 AWFSUDGZRVJCHF-UHFFFAOYSA-N 417.962 4.774 0 50 HJAA COc1ccc(Br)cc1C(=O)Nc1cccc(NC(=O)c2ccco2)c1 1180358 USFFLMZLMGWCTL-UHFFFAOYSA-N 415.243 4.555 0 50 HJAA C[C@H](NC(=O)CSC1=N[C@H](C(F)(F)F)C[C@H](c2ccccc2)N1)c1ccccc1 2730244 KLTKPYODGQZHHJ-QGTPRVQTSA-N 421.488 4.619 0 50 HJAA CCOc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc(CO)o2)cc1 12453849 ZROSDOXOLSFRIQ-VWLOTQADSA-N 402.494 4.800 0 50 HJAA COCC[C@H]1CCCCN1Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2 12711455 NBTQMNPEWQRJHC-OAQYLSRUSA-N 419.525 4.659 0 50 HJAA Cc1nn(-c2ccc(Nc3ccc(NC(=O)Cc4ccccc4)cc3)nn2)c(C)c1C 13009772 ZGVIYBFHBVRTEA-UHFFFAOYSA-N 412.497 4.512 0 50 HJAA CCOc1ccc(Cc2nnc(S)n2Cc2ccc(Cl)cc2)cc1OCC 17082776 HEBPFUIWNIIELH-UHFFFAOYSA-N 403.935 4.657 0 50 HJAA OCC1(Cc2cccc(C(F)(F)F)c2)CCN([C@@H]2CCc3ccccc3C2)CC1 19112888 SYIBUPCZYUAMTA-JOCHJYFZSA-N 403.488 4.880 0 50 HJAA CCOc1ccc2nc(S[C@H]3CC(=O)N(c4cccc(Cl)c4)C3=O)sc2c1 100612636 WGDDEMRUVPPISX-INIZCTEOSA-N 418.927 4.773 0 50 HJAA CN1c2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C(=O)N2CCC[C@@H]21 169765734 MHTDUNHXYXSVQV-QGZVFWFLSA-N 423.822 4.623 0 50 HJAA COc1ccc2c(ccn2CCC(=O)N[C@H](CCSC)c2nc3ccccc3[nH]2)c1 223220415 BVMQKRZDVRQOQP-HXUWFJFHSA-N 422.554 4.527 0 50 HJAA O=C1C[C@H](c2ccco2)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1 253401263 FMOCDLDLGLLDDV-CYBMUJFWSA-N 408.793 4.853 0 50 HJAA biogenic COc1ccc(NC(=O)C[C@@H](c2ccsc2)n2cccc2)cc1-c1nnc(C)o1 263587544 ICEVMDFEOXHGSS-SFHVURJKSA-N 408.483 4.535 0 50 HJAA CSc1ccc(CN2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)CC2)cc1 299770787 RIUPDAGUHNAUBB-UHFFFAOYSA-N 408.489 4.662 0 50 HJAA CC(C)c1ccc(NC(=O)[C@@H](C)OC(=O)c2cccnc2Oc2cccnc2)cc1 2325705403 DCMLQPNITZTPDJ-MRXNPFEDSA-N 405.454 4.576 0 50 HJAA S=C(c1cn(CCOc2ccc3c(c2)OCO3)c2ccccc12)N1CCCCC1 1015239 USTDAKFICUHUJD-UHFFFAOYSA-N 408.523 4.610 0 50 HJAA COC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc2c1CC[C@H](C)C2 1088609 HQMVMRPRDCLZEL-JTQLQIEISA-N 408.317 4.674 0 50 HJAA O=C(O)c1ccccc1S[C@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1=O 1122539 MTGYNXBQCPYLDK-FQEVSTJZSA-N 419.458 4.601 0 50 HJAA CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1cccs1 2522411 RLGWKYIYHVXSLS-UHFFFAOYSA-N 423.361 4.520 0 50 HJAA COc1cc2nc(CCCOc3ccc(Cl)cc3Cl)oc(=O)c2cc1OC 2949916 HGSKDENGPOTUOC-UHFFFAOYSA-N 410.253 4.524 0 50 HJAA CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(Br)cc2)c1 2985283 GRHTYBQIYLDSMK-UHFFFAOYSA-N 407.333 4.755 0 50 HJAA O=C(Nc1c(F)cc(F)cc1Br)[C@H]1CC(c2ccccc2Cl)=NO1 12846266 MIDHTLFYZPIOKS-CQSZACIVSA-N 415.621 4.512 0 50 HJAA CC(C)Cn1nc(C(=O)NC2CCCC2)c2c1CCN(Cc1cc3ccccc3o1)C2 14740469 UDUDTFNFYCLLGC-UHFFFAOYSA-N 420.557 4.516 0 50 HJAA CC(C)c1cc(C(=O)Nc2ccccc2)c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)s1 17089981 MXJYVFCKFMUNLY-CVEARBPZSA-N 414.527 4.953 0 50 HJAA CCc1ccc2nc(Nc3nc(CSc4ccc(C)cc4)cc(=O)[nH]3)nc(C)c2c1 17137778 OYZWSZFNKJEOCU-UHFFFAOYSA-N 417.538 4.928 0 50 HJAA COC[C@@H]1CCCN1Cc1cn(-c2ccccc2C)nc1-c1ccc(OC)c(F)c1 72427780 JNICFAGBHHJPEN-FQEVSTJZSA-N 409.505 4.606 0 50 HJAA O=C(NCC1(c2ccccc2Cl)CCCCC1)c1nnc2c(F)cccc2c1O 2325842221 RRDUPVZHGPSBGX-UHFFFAOYSA-N 413.880 4.760 0 50 HJAA CCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OCC)cc2)cc1 668443 UVSFULIYKPBGMZ-UHFFFAOYSA-N 404.466 4.989 0 50 HJAA Cc1ccc(C(=O)Nc2nc3n(n2)[C@@H](c2ccccc2)C[C@H](c2ccccc2)N3)cc1 1078001 MVZSXGUZYVRFII-FGZHOGPDSA-N 409.493 4.985 0 50 HJAA COc1ccc2c(=O)c(Oc3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c1 6247780 DNJUJWJOPKZEOB-UHFFFAOYSA-N 402.328 4.798 0 50 HJAA Cc1cccc(-c2ncc(CN3CCC[C@@](CO)(Cc4ccc(F)cc4F)C3)cn2)c1 11816409 BJIALZRZTNBOPI-RUZDIDTESA-N 423.507 4.547 0 50 HJAA OC[C@@]1(CCc2ccccc2)CCCN(Cc2ccc(CN3CCCCC3)s2)C1 11816963 OFVMXDZNRVHGFL-RUZDIDTESA-N 412.643 4.941 0 50 HJAA COc1c(C)cc(C(=O)[C@H]2CCCN(C(=O)c3ccc4ccccc4n3)C2)cc1C 11842544 AASDWURXQVXWNO-IBGZPJMESA-N 402.494 4.595 0 50 HJAA Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(C[C@@H](C)c4ccccc4)CC3)cc2)n1 12582028 RGGIJEFJWUEORE-LJQANCHMSA-N 416.569 4.943 0 50 HJAA Cn1c(SCC(=O)NC2CCCCCC2)nnc1-c1csc2ccccc12 13330625 NFXVEZSXWNGSKZ-UHFFFAOYSA-N 400.573 4.628 0 50 HJAA O=C(c1ccc(OC2CCN(C/C=C/c3ccccc3)CC2)cc1)N1CCCCC1 15075564 OQVXDKSWQJSIEZ-JXMROGBWSA-N 404.554 4.869 0 50 HJAA O=C(O)c1ccccc1S[C@@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1=O 18180494 MTGYNXBQCPYLDK-HXUWFJFHSA-N 419.458 4.601 0 50 HJAA CSc1ccc(CN(C)[C@@H](c2ccccc2)c2nnnn2-c2ccccc2C)cc1 22077889 MYCSWGXBNIJVEN-QHCPKHFHSA-N 415.566 4.914 0 50 HJAA O=C1[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1Cc1ccco1 222309629 XGZMPBYVTSBLSM-WIHVIGOGSA-N 407.469 4.699 0 50 HJAA CCOc1cc(CNc2ccc3nc[nH]c3c2)ccc1OCC(=O)Nc1ccccc1 253430781 SFEKISWUGXNJDY-UHFFFAOYSA-N 416.481 4.591 0 50 HJAA CC[C@H](C)[C@H](C(=O)N[C@@H]1CCCc2c1[nH]c1ccccc21)N1Cc2ccccc2C1=O 409414541 LZINVGUQEGXLQY-XTZPKPCCSA-N 415.537 4.732 0 50 HJAA O=C(CSCc1coc(-c2ccccc2)n1)NC[C@@H](O)c1ccc2ccccc2c1 762287603 OMEFVADPSNMFFH-JOCHJYFZSA-N 418.518 4.578 0 50 HJAA COc1cccc(C(NCc2cc(OC)c(O)cc2Cl)c2cccc(OC)c2)c1 1875323115 XVJCBXPWPAYKBW-UHFFFAOYSA-N 413.901 4.951 0 50 HJAA CC[C@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)Nc1nc2ccccc2s1 877518 NDWVHUDCODYLFC-AWEZNQCLSA-N 420.523 4.625 0 50 HJAA COC(=O)c1ccc(NC(=O)c2cc3ccccc3c(Br)c2OC)cc1 1070382 ZIUPZGVTGVIVEB-UHFFFAOYSA-N 414.255 4.650 0 50 HJAA CCOC(=O)[C@@H](C)Oc1ccc2c(=O)c(-c3ccc(Br)cc3)coc2c1 1126513 IHDJBMCBSWNLDE-GFCCVEGCSA-N 417.255 4.553 0 50 HJAA biogenic Cc1ccc(-n2c(SCC(=O)c3ccccc3)nnc2-c2ccncc2)cc1C 1148370 VKNLIMHTTOLPHJ-UHFFFAOYSA-N 400.507 4.921 0 50 HJAA CCOC(=O)c1c(NC(=O)[C@@](F)(OC)C(F)(F)F)sc(-c2ccccc2)c1C 2191911 BJFIIIIYBTZVHY-QGZVFWFLSA-N 419.396 4.713 0 50 HJAA CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)C[C@H](C(C)(C)C)CC4 2275432 SGNHARKXAFZGIG-CYBMUJFWSA-N 424.595 4.968 0 50 HJAA COc1cc(NC(=O)c2ccc(C)cc2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1 2794279 LSYDWMRWAHMTAY-UHFFFAOYSA-N 415.898 4.742 0 50 HJAA CC(C)(C)c1ccc(OCC(=O)N2CCc3ccccc3C2)c(Br)c1 2846729 YFOCKZVONVIPKM-UHFFFAOYSA-N 402.332 4.710 0 50 HJAA Cc1ccc(OCCOc2cccc3cccnc23)c(I)c1 2986961 XLQSJFFZXIBEIE-UHFFFAOYSA-N 405.235 4.606 0 50 HJAA CCCCCNc1nc(N2CCOCC2)nc(N(c2ccccc2)c2ccccc2)n1 3100858 FSYRZRAHONIDQX-UHFFFAOYSA-N 418.545 4.780 0 50 HJAA biogenic COc1ccc(-c2nc(NCc3ccco3)n(C(=O)c3ccccc3Cl)n2)cc1 4828171 SBBDHNYSNRKCHZ-UHFFFAOYSA-N 408.845 4.501 0 50 HJAA CCn1nc(C)c(CN2CCC[C@H](C(=O)c3ccc4cc(OC)ccc4c3)C2)c1C 11753369 CKZYTRBOPXJVBW-QFIPXVFZSA-N 405.542 4.777 0 50 HJAA Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(Cc4ccc(C)s4)CC3)cc2)n1 11955498 VPCPKZRYAWEXMT-UHFFFAOYSA-N 408.571 4.710 0 50 HJAA CCCCN(Cc1ccccc1)C(=O)c1cn(Cc2ccc(F)cc2Cl)nn1 11999552 JDKASBKGQUOZGB-UHFFFAOYSA-N 400.885 4.561 0 50 HJAA Cc1ccc(-n2cc(CN(C)Cc3c(C)n[nH]c3C)c(-c3ccc(F)cc3)n2)cc1 12073236 LCPHCVYMJHSPLV-UHFFFAOYSA-N 403.505 4.959 0 50 HJAA O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3cccc(F)c3F)N3CCC[C@@]123 12298189 GYZFXKQSRHYINY-OHEPNIRZSA-N 402.872 4.556 0 50 HJAA Cc1ccccc1CCN1CCC[C@@H](CN(C)Cc2c[nH]nc2-c2ccccc2)C1 12305093 VYCADAVNZVLTHT-QFIPXVFZSA-N 402.586 4.772 0 50 HJAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)[C@@H]1CCCN(C2CCOCC2)C1 12584611 QTWIPPUXRICUMY-HXUWFJFHSA-N 403.526 4.664 0 50 HJAA CSc1cccc(CN2CCC(n3nccc3NC(=O)Cc3ccccc3)CC2)c1 12712060 OBODXUMPTMZCTE-UHFFFAOYSA-N 420.582 4.623 0 50 HJAA Cc1sc2nc(SCC(=O)O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C 13564151 BRRZLTYFTFXRGM-UHFFFAOYSA-N 415.323 4.548 0 50 HJAA Cc1nn(C(C)C)c(C)c1CN1CCC[C@@H](CCC(=O)NCc2ccccc2F)C1 13636554 CHPSTHGIFNZZRY-FQEVSTJZSA-N 414.569 4.529 0 50 HJAA Cc1cc(-n2cccn2)ccc1CN1CCC(CO)(Cc2ccc(Cl)cc2)CC1 14951098 RCRWQNZORHPNTL-UHFFFAOYSA-N 409.961 4.651 0 50 HJAA O=C(CC[C@@H]1CCCN(Cc2cc3c(cc2Cl)OCO3)C1)Nc1ccccc1F 14957397 PWEFSZAOPHHTHV-HNNXBMFYSA-N 418.896 4.839 0 50 HJAA O=C(Nc1ccc(F)cc1F)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20149585 XSNKGWDDFMQIOF-UHFFFAOYSA-N 407.464 4.904 0 50 HJAA Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N3CC[C@@H](Nc4ccccc4)C3)cc12 110891347 CTHPXOWWRICYCN-GOSISDBHSA-N 420.513 4.861 0 50 HJAA CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)O)[C@H]2C(=O)Nc1nc(-c2ccc(F)cc2)cs1 229897598 IVSADFKIURGWBT-KJWYOANISA-N 400.475 4.581 0 50 HJAA COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2cc(C)ccc2C)cc1 245311699 QMRMWHQBABTUIB-DFCKQENNSA-N 422.569 4.619 0 50 HJAA COC(=O)[C@]1(COc2ccccc2)[C@@H]2[C@H]3[C@H]4[C@H]5[C@@H]([C@@H]6CC[C@H]7[C@@H]6[C@H]5[C@H]3[C@@H]71)[C@H]1CC[C@@H]2[C@@H]14 257358621 VJYWVOALKMJEJP-OHNSASARSA-N 416.561 4.521 0 50 HJAA C[C@@H]1CC[C@H](O)[C@H]([C@H]2CCCCN2C(=O)N[C@@H]2CCCc3c(F)cc(F)cc32)C1 1251537248 LMPJYKJJGRRZHC-TVTJTFRUSA-N 406.517 4.703 0 50 HJAA Cc1ccc(NC(=O)c2ccccc2OCC(=O)Nc2cccc(Cl)c2C)nc1 645870 PIPRYGMJFXCPMN-UHFFFAOYSA-N 409.873 4.622 0 50 HJAA O=C(Nc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2 1109415 WFUQMAYAKDEZRH-UHFFFAOYSA-N 415.424 4.702 0 50 HJAA Fc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=N3)cc1 2247552 GWPOHHYTADEDPK-DHIUTWEWSA-N 414.415 4.769 0 50 HJAA Cc1ccccc1C(=O)Nc1ccc(I)cc1C(F)(F)F 2850558 WOZTUXWURWNPCB-UHFFFAOYSA-N 405.157 4.871 0 50 HJAA COc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(C)c2)cc1 2862775 ZUPYKBVWNITQPL-UHFFFAOYSA-N 416.502 4.678 0 50 HJAA CCCSc1nnc2c(n1)O[C@@H](c1cc(OC)ccc1OC)Nc1ccccc1-2 2912875 JTMBASMTPWSICL-IBGZPJMESA-N 410.499 4.561 0 50 HJAA O=C(CSc1ncn(-c2ccccc2)n1)Nc1ccc(Oc2ccccc2)cc1 4827764 XSUBYIFEFUHLMB-UHFFFAOYSA-N 402.479 4.790 0 50 HJAA CC[C@]1(C)C[C@](CCNS(=O)(=O)c2ccc(C)cc2)(c2ccc(C)cc2)CCO1 4897948 ZXZVWAIFXMVYPV-DNQXCXABSA-N 415.599 4.889 0 50 HJAA Cn1cnnc1Sc1ccc(CN2Cc3ccccc3O[C@H](c3ccccc3)C2)o1 11784341 GZBKCEZTIHFZNB-NRFANRHFSA-N 418.522 4.695 0 50 HJAA CCCO[C@@H]1CCCN(C(=O)c2cccc(OC3CCN(C4CCCC4)CC3)c2)C1 11956537 AVODUMMCMJLVLM-XMMPIXPASA-N 414.590 4.504 0 50 HJAA Cc1ccccc1-n1ncc([C@H](C)NC(=O)Cc2c(C)[nH]c3c(F)cccc23)c1C 12192797 FCLIZNUCMSEIHH-INIZCTEOSA-N 404.489 4.838 0 50 HJAA COc1ccc(C(=O)NCCCC2CCCC2)cc1OC1CCN(C(C)C)CC1 12209171 HCMLJGZTKAVWLX-UHFFFAOYSA-N 402.579 4.647 0 50 HJAA COc1cc(-c2cccc(OC)c2OC)cc2c1OCCN(C[C@H]1CC=CCC1)C2 12218445 NFLDFAKKRKONEP-SFHVURJKSA-N 409.526 4.930 0 50 HJAA COc1cccc(-n2ccc3c(cnc4c(-c5cccc(Cl)c5)c(C)nn43)c2=O)c1 19962564 RRSSSDOOUGRTIO-UHFFFAOYSA-N 416.868 4.671 0 50 HJAA CCc1nn2c(nnc3c(=O)n([C@@H]4CCCC[C@@H]4C)ccc32)c1-c1ccc(F)cc1 40391674 LIFGWHIGSFIDAS-KBXCAEBGSA-N 405.477 4.559 0 50 HJAA CC[S@](=O)c1nc(-c2cccc(OCc3ccccc3)c2)cc(C(F)(F)F)n1 95099976 NTDFYGSSDDMNHI-MUUNZHRXSA-N 406.429 4.869 0 50 HJAA in-vitro CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3C(=O)C[C@]4(C)[C@H](CC[C@H]4[C@@H](C)OC(C)=O)[C@@H]3CC[C@@H]2C1 257350533 YFQHKGUJGTVODY-ULMXAAPOSA-N 418.574 4.708 0 50 HJAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3)c2C(N)=O)C1 644007 JCZHIEZHZWHLDW-GFCCVEGCSA-N 420.962 4.669 0 50 HJAA Cc1ccc(CNC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1 1142190 DKQSXRFNEUIHFZ-UHFFFAOYSA-N 414.534 4.651 0 50 HJAA O=C(COc1ccc(Cl)cc1)Nc1nc(-c2cc3ccccc3oc2=O)cs1 1142679 XZRWQTOQXNSOTF-UHFFFAOYSA-N 412.854 4.587 0 50 HJAA CCOc1ccc(-n2nc3cc(C)c(NC(=O)Cc4ccc(Cl)cc4)cc3n2)cc1 1145455 YOMYFIUKJGSCPM-UHFFFAOYSA-N 420.900 4.962 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3)cc2CN(C)[C@@H](C)c2ccon2)c(F)c1 12704005 WXTZBKXYMZULAJ-INIZCTEOSA-N 406.461 4.868 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3)cc2CN(C)Cc2c(C)n[nH]c2C)c(F)c1 12711620 NTOAQWKTUCBGCQ-UHFFFAOYSA-N 419.504 4.659 0 50 HJAA CCc1c(C(=O)Nc2ccc(N3C[C@H]4CC[C@H]3C4)cc2)cnn1-c1ccc(F)cc1 225359739 PFRCOMSDNNSMST-KKSFZXQISA-N 404.489 4.815 0 50 HJAA O=C(c1ccc(F)cc1)N1CCC[C@H](C(=O)N2C[C@H]3CCCC[C@]32c2ccccc2)C1 230124309 SKBVCKTXIHKMKH-HXAGEGRHSA-N 420.528 4.606 0 50 HJAA COc1ccc2c(ccn2CCC(=O)N[C@@H](c2ccccc2)c2nc3ccccc3[nH]2)c1 253408938 LFQJOXLDWJIOEK-VWLOTQADSA-N 424.504 4.822 0 50 HJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C)[C@H](c3ccc4ncccc4c3)C2=C1O 888088890 WELNYTCSRGMYTH-QFIPXVFZSA-N 408.461 4.576 0 50 HJAA COc1cc(CCn2c(-c3cccc(C)n3)nnc2N2CCC(C)=C(C)C2)ccc1C 1315303529 GFMDLHDLSZIEMR-UHFFFAOYSA-N 417.557 4.755 0 50 HJAA CO[C@H](c1nc(CC(=O)Nc2cccc(Cl)c2C)no1)c1ccccc1Cl 1875334812 FNOKWJBLPFRGCR-SFHVURJKSA-N 406.269 4.602 0 50 HJAA CC(C)[C@H]1CC[C@H](C(=O)N2CC[C@@H](N=c3[nH]c(C4CC4)nc4c3CCC4)C[C@@H]2C)CC1 1875338348 UQZFCUKLQBLVAD-JYAXBFRTSA-N 424.633 4.518 0 50 HJAA C[C@@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)CCN5CCCC5)CC[C@@]43C)[C@@H]1CCC2=O 2080868486 HKTXNASFTOEERZ-IRMULARKSA-N 413.602 4.916 0 50 HJAA CC1=NN(C(=O)c2ccc(COc3ccc(C(C)C)cc3)cc2)[C@](O)(C(F)(F)F)C1 652946 YDKJUPORDPNBKX-OAQYLSRUSA-N 420.431 4.862 0 50 HJAA Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3F)o2)c1 687463 HJSWJANZKITZKG-UHFFFAOYSA-N 422.279 4.677 0 50 HJAA Nc1ccc2nc(SCC(=O)NC(c3ccccc3)c3ccccc3)sc2c1 837660 FTTVBDIRSAQSPQ-UHFFFAOYSA-N 405.548 4.876 0 50 HJAA CC1=C(C(=O)Nc2ccccc2Cl)[C@@H](c2ccc(Cl)cc2Cl)NC(=O)N1 1191916 XURWJLDCPLQMEF-MRXNPFEDSA-N 410.688 4.913 0 50 HJAA O=C(CSc1nccc(-c2cccs2)n1)Nc1ccc(Br)cc1F 2789914 YKOOOIDJPQNHIY-UHFFFAOYSA-N 424.320 4.838 0 50 HJAA O=C(/C=C/c1cccc(F)c1F)N1CCC(c2ccnc(-c3ccccc3)n2)CC1 12148811 BJTSTFUHPYLSSI-MDZDMXLPSA-N 405.448 4.841 0 50 HJAA COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 12494068 UZRRNRRCPZZPNY-AEVHJRAPSA-N 402.575 4.983 0 50 HJAA endogenous,in-man CSc1ccc(CN2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)cc1 12712966 HFOFHZDTYYBZGC-UHFFFAOYSA-N 400.563 4.856 0 50 HJAA CC[C@H](NC(=O)C1CCN(Cc2ccccc2Cl)CC1)c1ccc(OC)cc1 44936289 TXCWTIAZVWIAFZ-QFIPXVFZSA-N 400.950 4.828 0 50 HJAA Cc1nn(-c2ccccc2)c(C)c1C(=O)/C=C/c1cccc(OCCCC(=O)O)c1 170623450 JDZFIEBBSURZQY-BUHFOSPRSA-N 404.466 4.629 0 50 HJAA C[C@@]1(C2CCCCC2)NC(=O)N(CN2CCc3sccc3[C@H]2c2ccccc2)C1=O 252444230 WZOZTIZXYCRVAW-QPPBQGQZSA-N 423.582 4.544 0 50 HJAA COc1cc(OC)c2cc([C@@H]3CC(c4ccccc4)=NN3C(C)=O)c(Cl)nc2c1 253430107 DRBYXWXAVDVSCK-FQEVSTJZSA-N 409.873 4.603 0 50 HJAA C[C@H](c1cccc(O)c1)N(C)Cc1cc(Cl)ccc1I 1473247337 DXOCPYGRDMEHEX-LLVKDONJSA-N 401.675 4.843 0 50 HJAA CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC)C1c1ccc(-c2ccccc2)o1 623261 NYSKWTKLRKSHCJ-UHFFFAOYSA-N 409.482 4.650 0 50 HJAA COc1cc(C(=O)Oc2ccc(Br)c3ccccc23)cc(OC)c1OC 673852 IXDZBLOTPUDPOA-UHFFFAOYSA-N 417.255 4.847 0 50 HJAA biogenic,in-vitro O=C(CN1CCCCCC1)Nc1c2c(nc3ccccc13)N(Cc1ccccc1)CC2 823177 BWWLYRLALUIWST-UHFFFAOYSA-N 414.553 4.612 0 50 HJAA Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4cccs4)cc3N2)cc1 1212995 RJQUSHOXJSCGPG-DOTOQJQBSA-N 420.460 4.843 0 50 HJAA COc1ccc(-c2ccnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2)cc1 2785614 HWYFACATGYBCQE-UHFFFAOYSA-N 403.866 4.676 0 50 HJAA C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1 2846652 RAFJUWKEEDBKNO-HOTGVXAUSA-N 412.584 4.877 0 50 HJAA CCOc1ccc(OCCCCOc2ccc(I)cc2)cc1 2991018 RBKVQCSMDCCTMZ-UHFFFAOYSA-N 412.267 4.928 0 50 HJAA Cc1ccc(S(=O)(=O)N(Cc2cc3ccccc3[nH]c2=O)c2cccc(C)c2)cc1 9267159 PRFQMEZUASVSHW-UHFFFAOYSA-N 418.518 4.540 0 50 HJAA O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)o1)c1ccc2c(c1)OCCO2 9289618 KMUSXPCHHBJYTM-UHFFFAOYSA-N 423.277 4.790 0 50 HJAA Cc1oc(-c2cccc3ccccc23)nc1CN1CCCN(C(=O)c2ccco2)CC1 12198303 QSIAEYOJHXQSEX-UHFFFAOYSA-N 415.493 4.744 0 50 HJAA C=Cc1ccc(C(=O)N(CC)C[C@@H]2CCCN(CCc3cccc(OC)c3)C2)cc1 12439333 GYBSSQCOHZSJCR-HSZRJFAPSA-N 406.570 4.755 0 50 HJAA O=C(N[C@H]1CCc2ccccc21)c1cc(COc2cccc(C(F)(F)F)c2)on1 12744948 AJZQHPSWWBWZHA-SFHVURJKSA-N 402.372 4.690 0 50 HJAA CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)N[C@@H](C)c1ccccc1 13125111 MZQHGCPWYMAKLI-IPCAQAEESA-N 414.505 4.734 0 50 HJAA biogenic CCn1nc(C)c(-c2ccnc(N3CCC[C@@H]3c3nc4c(C)cccc4[nH]3)n2)c1C 20600178 UVWNNDIZBXMQJQ-LJQANCHMSA-N 401.518 4.503 0 50 HJAA Cc1nc(C(C)C)cc(N2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)n1 67772474 CUSDHPSAYJDCNO-UHFFFAOYSA-N 407.480 4.749 0 50 HJAA C[C@H](NC(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)c1cc2ccccc2o1 239328976 JYMWFRDRGNBUEL-PXNSSMCTSA-N 420.509 4.608 0 50 HJAA O=C1[C@H](c2ccccc2)[C@@H](c2cccs2)N[C@@H](c2cccs2)[C@H]1c1ccccc1 239415293 UCZYTGZNLXWZAW-YCAMKHIRSA-N 415.583 6.332 0 50 HJAA COc1cccc([C@@H](O)CN(Cc2ccccc2)C(=O)NCc2cccc(Cl)c2)c1 766829906 PUIUMWKBIBVNQF-QHCPKHFHSA-N 424.928 4.794 0 50 HJAA COc1ccc(-c2onc(N3CCCC3)c2C(=O)NC2(c3ccc(C)cc3)CC2)cc1 1704326400 CBGDFGIJWIJZEH-UHFFFAOYSA-N 417.509 4.678 0 50 HJAA COc1ccc(C(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(F)c(C)c2)cc1 1857800625 KYQAZIDISQRHJG-UHFFFAOYSA-N 415.468 4.925 0 50 HJAA COc1ccc(C[C@H]2CCCN(C(=O)c3cc(=O)c4cc(Cl)ccc4o3)C2)cc1 2325736503 HHSVSOIXFQUSFF-MRXNPFEDSA-N 411.885 4.550 0 50 HJAA O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 621940 CQPNKLNINBUUOM-JOCHJYFZSA-N 421.880 4.874 0 50 HJAA biogenic O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1 671471 IYIUCSFDAUOOCB-UHFFFAOYSA-N 413.304 4.853 0 50 HJAA COc1ccc(OC)c(NC(=O)COc2cc(C)c(Br)cc2C(C)C)c1 674709 TWCYNMLPJIBYEK-UHFFFAOYSA-N 422.319 4.916 0 50 HJAA CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)Nc3ccc(F)cc3F)CC2)cc1 792492 YORMJQQBOLTMBE-UHFFFAOYSA-N 400.469 4.753 0 50 HJAA CCOC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c(OC)c(OC)c12 977809 BNJNYKMJVYIRNB-UHFFFAOYSA-N 418.287 4.895 0 50 HJAA CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)C(C)(C)Oc1ccc(Cl)cc1 2884298 ZZJSTQKREMAJAV-UHFFFAOYSA-N 413.905 4.985 0 50 HJAA Cc1ccccc1-c1cn[nH]c1[C@H]1CCCN(C(=O)c2ccc(-n3ccnc3)cc2)C1 12242518 DXOLHDDLZHXMOA-FQEVSTJZSA-N 411.509 4.591 0 50 HJAA CC1=C(C(=O)Nc2ccc(C)c(C)c2)[C@@H](c2cc(Cl)c(O)c(Cl)c2)NC(=O)N1 16312356 BEPIJZKPUYAWSC-QGZVFWFLSA-N 420.296 4.582 0 50 HJAA Cc1ccc(C(C)C)c(OC[C@@H](O)CN2CCN(c3cc(Cl)ccc3C)CC2)c1 20109633 PMXNLCRKKUUYNG-NRFANRHFSA-N 416.993 4.642 0 50 HJAA CC(C)Cc1cc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2cccc(O)c2)n[nH]1 23129731 YVOJHWCWXOAKGX-RUZDIDTESA-N 400.526 4.943 0 50 HJAA O=C(NCc1ccccc1)[C@H](C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21 146284145 OKUGNQKQWKEWJI-VWLOTQADSA-N 424.548 4.560 0 50 HJAA COc1cc(OC)c2cc([C@H]3CC(c4ccccc4)=NN3C(C)=O)c(Cl)nc2c1 253430115 DRBYXWXAVDVSCK-HXUWFJFHSA-N 409.873 4.603 0 50 HJAA C[C@@]1(CNC(=O)c2cc(-c3ccncc3)nc3ccccc23)OCCc2sccc21 812258503 JFRCQIRMMMENGI-DEOSSOPVSA-N 415.518 4.576 0 50 HJAA CCOC(=O)Nc1ccc2c(c1)N(C(=O)[C@@H](C)N1CCCCC1)c1ccccc1CC2 754986 JPEGIFRJUXCISV-GOSISDBHSA-N 421.541 4.893 0 50 HJAA COc1ccccc1OCc1ccc(C(=O)Nc2ccc(C(=O)OC(C)C)cc2)o1 1083456 SARBHKDAZLHOOF-UHFFFAOYSA-N 409.438 4.685 0 50 HJAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccccc1C(F)(F)F 1180889 NPFUJIQVIZCKTC-UHFFFAOYSA-N 404.413 4.994 0 50 HJAA O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 2385959 ZYNHEOMLCMDTDW-LJQANCHMSA-N 413.473 4.837 0 50 HJAA COc1ccc(-n2nc3ccc(NC(=O)CCc4ccccc4)cc3n2)cc1Cl 2843624 VPLDSDDVSYPFQX-UHFFFAOYSA-N 406.873 4.654 0 50 HJAA COc1ccc(CNC(=O)CCc2ccc(-c3ccc(Br)cc3)o2)cc1 4542718 BCSMPFFQZHRQIL-UHFFFAOYSA-N 414.299 4.967 0 50 HJAA CCOCc1cc(CN2CCC(CO)(Cc3ccccc3Cl)CC2)ccc1OC 12582980 KQJWZEBGCZDIFB-UHFFFAOYSA-N 417.977 4.702 0 50 HJAA O=C(NCC[C@H](Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 146850901 QVCCAJUDBGIACW-LJQANCHMSA-N 415.489 4.859 0 50 HJAA COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)OC(C)(C)CC4=O)ccc1OC(C)C 217604951 CIOKHZATICVHPY-INIZCTEOSA-N 410.466 4.667 0 50 HJAA biogenic CC(=O)Nc1cccc(CNC(=O)c2ccc3ncn(-c4ccc(Cl)cc4)c3c2)c1 1357176812 YYDRYIIHJRWTGH-UHFFFAOYSA-N 418.884 4.567 0 50 HJAA C[C@H]1CN(c2ccc(NC(=O)NCc3ccc(OC4CCCC4)cc3)cc2)CCO1 1465697485 NBAADQGZQKJDKY-SFHVURJKSA-N 409.530 4.555 0 50 HJAA OC[C@]1(Cc2ccccc2)C[C@@H]2CC[C@H]1N2Cc1cccc(OCc2ccccn2)c1 1857695648 SDCDAEHMSOVFSF-OIKPOIBNSA-N 414.549 4.619 0 50 HJAA COc1cc(C(F)(F)F)ccc1NC(=O)N[C@H](C)c1cccc(-n2ccnc2)c1 1875325098 QWEBDWRMALZEOW-CYBMUJFWSA-N 404.392 4.782 0 50 HJAA Oc1nc(=Nc2ccc(Cl)c(C(F)(F)F)c2)[nH]c2cccc(C3CCNCC3)c12 2325900102 KTCJJMVCVCNVNW-UHFFFAOYSA-N 422.838 4.640 0 50 HJAA O=C(Cn1c(-c2cncs2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1 970215 TYDBDCTZRJKPHE-UHFFFAOYSA-N 418.400 4.697 0 50 HJAA COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1cccnc1 998433 DPURAQKPCCEKQN-UHFFFAOYSA-N 417.284 4.612 0 50 HJAA O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=S)N1c1ccccc1 1130749 LXOZEAWFTNVFPH-GGAORHGYSA-N 409.514 4.816 0 50 HJAA biogenic,in-vitro Cc1ccc(OS(=O)(=O)c2ccc3ccccc3c2)c(-n2nc3ccccc3n2)c1 1840368 HXIBVZNJJUNVBG-UHFFFAOYSA-N 415.474 4.650 0 50 HJAA O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccccc1Br 2208651 WMILOXNKZPCLOS-UHFFFAOYSA-N 424.320 4.984 0 50 HJAA O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 2385937 LTBGWPINKRNSDL-SFHVURJKSA-N 419.452 4.750 0 50 HJAA in-vitro COc1ccc(OC)c(C(=O)CSc2nnc(SCc3ccccc3)s2)c1 2506956 SGHMANLVQYSGGR-UHFFFAOYSA-N 418.565 4.823 0 50 HJAA Cc1ccc2oc(=O)c3cc(C(=O)NCCCN4[C@@H](C)CCC[C@H]4C)sc3c2c1 4939808 AKOHFIRCIWWYPH-IYBDPMFKSA-N 412.555 4.699 0 50 HJAA Cc1cc(N2CCC[C@H](CCC(=O)N(C)CCc3ccccn3)C2)c2ccccc2n1 11820618 AIPCLSAITZOSMR-OAQYLSRUSA-N 416.569 4.636 0 50 HJAA COc1cccc(-c2cc(CC3(O)CCN(C[C@H](C)c4ccccc4)CC3)on2)c1 12030872 HNEUIVNPIPORCY-IBGZPJMESA-N 406.526 4.523 0 50 HJAA CCCCc1nc(CN2CC[C@@]3(CCCN(Cc4ccc(F)c(F)c4)C3)C2)c[nH]1 12306191 CLPHPUVPEMGIHW-HSZRJFAPSA-N 402.533 4.519 0 50 HJAA Fc1ccccc1-n1ncc2c1CCC[C@@H]2NCc1ccc(Oc2ncccn2)cc1 12585920 JDSCNYARWZIKFQ-NRFANRHFSA-N 415.472 4.761 0 50 HJAA CC[C@@H](C)C(=O)C(=O)N(CC1CCN(CCc2ccccc2C)CC1)C1CCCC1 15073214 VBFOINFTPICMSR-HXUWFJFHSA-N 412.618 4.636 0 50 HJAA COc1ccc2oc(/C=C/N(C)C)c(C(=O)c3ccc(Br)cc3)c2c1 18045426 JORZSTWCBKIXNK-ZHACJKMWSA-N 400.272 4.967 0 50 HJAA O=C(c1cccc2ccccc12)N1CCN(Cc2cccc(Br)c2)CC1 19789959 WSQQOEFSCLJSND-UHFFFAOYSA-N 409.327 4.560 0 50 HJAA Cc1ccn(C[C@@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)n1 20615769 GXDOUVUUWTYWJH-GOSISDBHSA-N 400.526 4.630 0 50 HJAA COc1ccc(-c2n[nH]cc2CN2CCC[C@H](c3nc4ccccc4o3)C2)c(F)c1 23339588 KOEGORUCPJLVSV-HNNXBMFYSA-N 406.461 4.745 0 50 HJAA O=C(O)[C@@H]1[C@@H](c2ccccc2)CCN1C(=O)OCC1c2ccccc2-c2ccccc21 35529507 XZINBBVSLWSWBO-KOSHJBKYSA-N 413.473 4.878 0 50 HJAA COc1ccc(OC)c2nc(-c3cccc(Cl)c3)c(CN3CCC[C@@H](O)C3)cc12 72481336 QHMLCQBQFOJDPW-GOSISDBHSA-N 412.917 4.529 0 50 HJAA CN1C[C@@H](c2ccccc2)CC2(CCN(C(=O)c3ccc(Cl)cc3F)CC2)C1 96140180 SUNPLEBVDOVAFZ-SFHVURJKSA-N 400.925 4.821 0 50 HJAA COc1cc(OC)cc(C2=NN(C(=O)c3cccs3)[C@H](c3cccc(OC)c3)C2)c1 170615625 SFUKVRUJXGXWJH-NRFANRHFSA-N 422.506 4.765 0 50 HJAA CCc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4C)N(c4ccccc4)O[C@H]3C2=O)cc1 230038163 IDGCKJXQNAKQSW-RBZQAINGSA-N 412.489 4.609 0 50 HJAA CCn1ncc(/C=C2/C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2O)c1C 245240950 VKRFPVDWWWRUGS-MZERIBQMSA-N 410.602 4.889 0 50 HJAA CCS(=O)(=O)c1cccc(NC(=O)c2oc3cc(Br)ccc3c2C)c1 334161754 FHRXTLKVSPFBOC-UHFFFAOYSA-N 422.300 4.550 0 50 HJAA Cc1ccc(CC2CN(C(=O)CSc3nccn3-c3cccc(C)c3C)C2)cc1 1470200448 QNIKQTYLNKSNKE-UHFFFAOYSA-N 405.567 4.591 0 50 HJAA O=C(OCc1nc2ccc(Br)cc2[nH]1)c1csc2cc(Cl)cnc12 1875337695 CQGOZHHNCFYLFO-UHFFFAOYSA-N 422.691 4.946 0 50 HJAA O=C(c1ccc(Cl)cc1)N1N=C(C(F)(F)F)C[C@@]1(O)c1ccc(Cl)cc1 820289 CHWCOMQDIHNLNM-MRXNPFEDSA-N 403.187 4.603 0 50 HJAA O=C(CSc1nc2ccccc2o1)Nc1cccn2cc(-c3ccccc3)nc12 1080200 KSEBWMILVNTWLT-UHFFFAOYSA-N 400.463 4.873 0 50 HJAA O=S(=O)(Nc1nn(Cc2ccccc2Cl)cc1Cl)c1ccc(Cl)cc1 2778821 OSEPHQNPSXQLGR-UHFFFAOYSA-N 416.717 4.692 0 50 HJAA O=C(Nc1nc2ccc(Cl)cc2s1)c1ccn(COc2ccc(F)cc2)n1 2788048 XKWBELGJRNVXTP-UHFFFAOYSA-N 402.838 4.574 0 50 HJAA COc1ccccc1N1CCN(c2nc(-c3cccs3)cc(C(F)(F)F)n2)CC1 4734338 MRDNDQFARHZLGV-UHFFFAOYSA-N 420.460 4.559 0 50 HJAA Cc1c(F)cccc1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC(C)C 4974179 KECKTCKRTXWQPD-NRFANRHFSA-N 411.477 4.547 0 50 HJAA CCOc1ccc(C(=O)Nc2ccc(I)cc2F)cc1Cl 9906303 XXZYIVUPHHMGJW-UHFFFAOYSA-N 419.621 4.735 0 50 HJAA CC(=O)c1ccc(NC(=O)N2CCC[C@@H](C(=O)c3cccc(OC(C)C)c3)C2)cc1 11700923 UZFLQDHNSKFZTE-HXUWFJFHSA-N 408.498 4.803 0 50 HJAA COCCOC1CCN(Cc2cn(C)nc2-c2ccc(C3CCCCC3)cc2)CC1 12585874 AFCPNJBALLISOL-UHFFFAOYSA-N 411.590 4.762 0 50 HJAA Cc1ccc(SCc2cc(=O)[nH]c(Nc3nc(C)c4cc(C)ccc4n3)n2)cc1 17994910 IFYAVFYTUBXQOF-UHFFFAOYSA-N 403.511 4.674 0 50 HJAA Cc1nn2c(ncc3c(=O)n(-c4ccc(F)c(Cl)c4)ccc32)c1-c1ccc(F)cc1 19821337 QMAHEFLPNDSIJS-UHFFFAOYSA-N 422.822 4.940 0 50 HJAA O=CN(CCCC[C@@H]1C(=O)N[C@@H]2CCCC[C@H]2[C@H]1c1ccccc1)c1ccccc1 239309578 HSUJEVIVQKZGOF-ZFFYZDHPSA-N 404.554 4.908 0 50 HJAA O=C(O)[C@@H]1C[C@H]2C[C@H]1[C@H]1[C@H]2[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl 254518512 NYMAXICBMAYDRR-HXKUCZTNSA-N 410.939 4.805 0 50 HJAA Cc1cc(S(=O)(=O)N(C)[C@@H](C)c2cc3ccccc3o2)ccc1Br 324667224 MYJIRQVBUANGNP-ZDUSSCGKSA-N 408.317 4.885 0 50 HJAA Cc1cc(Br)c2ncnc(N[C@H]3CCCN(c4cccc(F)c4)C3)c2c1 1875336243 AJYZCAAESOWJFH-HNNXBMFYSA-N 415.310 4.921 0 50 HJAA O=C(c1cc(C2CC2)[nH]n1)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCCN1[C@H]2CC1CCCCC1 2356156359 YBOWCMWEYAMRGW-SHBJFUFKSA-N 410.606 4.573 0 50 HJAA O=C(Nc1cccc(O)c1)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1 862858 ZXMJEORJJNZKSQ-UHFFFAOYSA-N 416.334 4.512 0 50 HJAA O=C(c1ccc(Cl)cc1)N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1 1158349 DNKXFAVLBRCEAX-UHFFFAOYSA-N 424.972 4.674 0 50 HJAA Cc1oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2c1C(=O)OC(C)C 2484253 BPHKLSSVLUYEOB-UHFFFAOYSA-N 407.875 4.761 0 50 HJAA O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc(F)c(F)c1 2778979 GKBXCWJWWSOBQB-UHFFFAOYSA-N 415.343 4.764 0 50 HJAA COc1c(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)ccc(Cl)c1Cl 2998285 LOVLQZKSLQOKJJ-UHFFFAOYSA-N 414.354 4.645 0 50 HJAA COc1ccccc1CCC(=O)N1CCC[C@@H](C(=O)c2cccc(OC(C)C)c2)C1 11843591 BJLBJUPXRDTFIU-OAQYLSRUSA-N 409.526 4.537 0 50 HJAA Cc1ncsc1CCN(C)C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1 12090283 SILFVLUXCXQFFG-UHFFFAOYSA-N 409.486 4.637 0 50 HJAA COc1ccccc1-n1ccc2c(cnc3c(-c4ccc(Cl)cc4)c(C)nn32)c1=O 12388999 NDUVIKXBDIRSOI-UHFFFAOYSA-N 416.868 4.671 0 50 HJAA CSc1ccccc1C(=O)[C@@H]1CCCN(Cc2sc(N(C)C)nc2Cl)C1 19743627 POJKAUZZNUEHTR-CYBMUJFWSA-N 410.008 4.679 0 50 HJAA Cc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(Cl)cc3)N3CCCC3)no2)cc1 32593949 DPUBMZMXRGODFD-NRFANRHFSA-N 409.917 4.870 0 50 HJAA COc1ccc(C2=NN(C(C)=O)[C@H](c3cc4ccc(C)cc4nc3Cl)C2)c(OC)c1 170620049 DFDRBPMGDLQBSC-NRFANRHFSA-N 423.900 4.911 0 50 HJAA COc1ccc([C@@H]2Cn3cnc(C(=O)N[C@@H](C)c4ccc(C(C)C)cc4)c3CO2)cc1 263615620 DHQNIQWLHMNHHK-SBUREZEXSA-N 419.525 4.778 0 50 HJAA Cc1nc([C@H]2CCCCN2Cc2c(C)nn(-c3cccc(Cl)c3)c2Cl)no1 768963650 PAZZLHNPBLDPFI-QGZVFWFLSA-N 406.317 4.906 0 50 HJAA Cc1ncc2c(n1)[C@]1(CCCN(C(=O)Cc3coc4c(C)c(C)cc(C)c34)C1)CC2 1704339011 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ZAWUCXPQHVDHIM-UHFFFAOYSA-N 414.431 4.723 0 50 HJAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3[C@@H](O)C(=O)[C@]12C 257347509 JUIAJKQHOKYMHP-UCRNNGOCSA-N 404.591 4.775 0 50 HJAA O=C(O)c1cc(-c2cccc3c2Sc2ccccc2S3)cc(-n2cnnn2)c1 299782682 HQQVUTQVPVNJEN-UHFFFAOYSA-N 404.476 4.643 0 50 HJAA O=C(Nc1ccc(Oc2cnccn2)cc1)c1cccnc1Nc1ccccc1F 1464234904 NQXAVHBZYWNHRV-UHFFFAOYSA-N 401.401 4.799 0 50 HJAA O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12)N[C@@H]1c2ccccc2C[C@H]1O 2325839288 OGLQHHXVIRPOHY-ZEQKJWHPSA-N 414.480 4.681 0 50 HJAA COc1ccc(CSc2nnc(SCC(=O)Nc3cccc(F)c3)s2)cc1 1121021 PLHCMNXBRKEXKB-UHFFFAOYSA-N 421.544 4.709 0 50 HJAA Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCC(C)CC4)c3N2)cc1 1214265 OSQDEZPFAWQHQC-ZWKOTPCHSA-N 406.452 4.724 0 50 HJAA COc1ccc(C(=O)N[C@@H](Nc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1 1232859 LKYQAIVTKFTVPT-OAHLLOKOSA-N 408.112 4.887 0 50 HJAA Fc1ccccc1[C@@H]1C2=C(N=C3N=CNN31)c1ccccc1O[C@@H]2c1cccs1 2542250 RFEFCBMGQFGPPN-NHCUHLMSSA-N 402.454 4.691 0 50 HJAA Cc1ccc(C)c(CSc2nc3ccccc3c(=O)n2CCn2cc(Cl)cn2)c1 2733701 FDURNTNTLACHLX-UHFFFAOYSA-N 424.957 4.856 0 50 HJAA COc1ccc(C(=O)N[C@H](NSc2ccc(C)cc2)C(Cl)(Cl)Cl)cc1 3121427 LRMAPNJUNUBCGV-MRXNPFEDSA-N 419.761 4.727 0 50 HJAA CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 3864258 ANRGOALEWVPWRX-HZPDHXFCSA-N 415.511 4.730 0 50 HJAA CCOC(=O)/C=C(\C)N1N=C2c3ccc(OC)cc3CC[C@H]2[C@H]1c1ccc(F)cc1 3995298 CNWIOBKOAAZNKJ-AINYZZLYSA-N 408.473 4.625 0 50 HJAA Cc1c(O)ccc2c(=O)c(Oc3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc12 6254554 LPNYBYTYVQRJBE-UHFFFAOYSA-N 402.328 4.804 0 50 HJAA COc1ccc(-c2cn3c(C(=O)N(C)CCc4ccccc4)csc3n2)cc1F 11936548 LEXOQODOFKXIDI-UHFFFAOYSA-N 409.486 4.525 0 50 HJAA CN(CCOc1ccccc1)C(=O)c1csc2nc(-c3ccccc3Cl)cn12 12299777 DYXRHZRXQRAFIV-UHFFFAOYSA-N 411.914 4.867 0 50 HJAA CCn1ccnc1CN(C)Cc1cn(-c2cccc(C)c2)nc1-c1cccc(F)c1 12303085 PTIXJUZANCPWHQ-UHFFFAOYSA-N 403.505 4.835 0 50 HJAA COCc1ccc(C(=O)N2CCC[C@H](C(=O)c3ccc(-c4ccccc4)cc3)C2)o1 12455486 JEBRDUVYOBKWKZ-NRFANRHFSA-N 403.478 4.828 0 50 HJAA O=C1c2ccccc2[C@@]2(c3ccc(Cl)cc3)N1CCN2C(=S)Nc1ccccc1 12561389 BSILXSOLQLGRDM-QHCPKHFHSA-N 419.937 4.710 0 50 HJAA Cn1c(Sc2c(-c3ccccc3)c3ccccc3[nH]c2=O)nnc1-c1ccncc1 12945880 CAEUBFYOVBICTO-UHFFFAOYSA-N 411.490 4.537 0 50 HJAA O=C(NCc1cccc(Cl)c1)c1cnn2c1N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F 13124498 GWGQYIUQJQAYJJ-GDBMZVCRSA-N 424.810 4.720 0 50 HJAA COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1[C@H]3O[C@@H](c4ccccc43)[C@@H]12 104282774 QYDMDDZUYMHXQJ-KXOBMIPESA-N 408.108 4.706 0 50 HJAA O=C(C[Si](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1 169794773 MZEBMXAIISDDBG-UHFFFAOYSA-N 412.992 4.693 0 50 HJAA Cc1ccc(S(=O)(=O)N(C)[C@@H](C)c2cc3ccccc3o2)cc1Br 1474814777 HKIIUSXNVJJAPX-ZDUSSCGKSA-N 408.317 4.885 0 50 HJAA COc1cc2nc(N3C[C@H]4CCC[C@](O)(c5ccccc5)[C@H]4C3)cc(C)c2cc1OC 1704302339 HWSUXZWPOKULNY-JDITYXQVSA-N 418.537 4.685 0 50 HJAA Fc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2cccc(F)c2)cc1 635833 XRTBKCWHMCZXPD-PKTZIBPZSA-N 414.415 4.769 0 50 HJAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cccnc4)cc3n2)s1 654389 XYJVSFJPHORLNO-UHFFFAOYSA-N 417.416 4.686 0 50 HJAA COc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)cc1 897302 LMJFFRFKZIFCDP-UHFFFAOYSA-N 416.506 4.621 0 50 HJAA COc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(F)c4)nc3c2)c1 1174437 HRAPBVPVJBUCCD-UHFFFAOYSA-N 421.453 4.769 0 50 HJAA CSc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c1 4757029 NHDVTKBLLXGGJY-UHFFFAOYSA-N 412.536 4.770 0 50 HJAA Cc1ccccc1NC(=O)c1c(NC(=O)c2ccnn2C)sc2c1CCCCCC2 6789777 DMEGTIHQZMZYCT-UHFFFAOYSA-N 422.554 4.954 0 50 HJAA CCN(CC)c1nc(Cl)nc(-c2ccc3cc(-c4ccccc4)c(=O)oc3c2)n1 6891395 WBYZQYLODKUONA-UHFFFAOYSA-N 406.873 4.812 0 50 HJAA O=C(/C=C/c1cccs1)N1CCC(n2c([C@H]3CCCO3)nc3ccccc32)CC1 11911682 YJXRUHNYOWYHGA-LCCNJJIFSA-N 407.539 4.826 0 50 HJAA Cc1c[nH]c(CCNCc2cn(-c3ccc(F)cc3)nc2-c2ccccc2Cl)n1 11935667 RIVAYWJLHKQSQY-UHFFFAOYSA-N 409.896 4.696 0 50 HJAA Cc1ccc2[nH]c(C(=O)N(C)C[C@H]3CCCN(CCc4ccccc4F)C3)c(C)c2c1 12201213 HFHNPHMZHOPCMM-HXUWFJFHSA-N 421.560 4.951 0 50 HJAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cc3ccccc3[nH]2)CC1 14949901 MSVUQKGBYPCEBE-UHFFFAOYSA-N 406.526 4.782 0 50 HJAA OCc1ccc(CN2CCC[C@H](c3[nH]ncc3-c3cccc(C(F)(F)F)c3)C2)o1 20515682 BKMMJDWCNSUURR-HNNXBMFYSA-N 405.420 4.560 0 50 HJAA CCOC(=O)Cn1nc(C2CC2)c2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc21 20604545 OOJHVOIXJSBZJE-UHFFFAOYSA-N 407.367 4.697 0 50 HJAA CCCN(Cc1cccc(-c2nc(O)cc(C(F)(F)F)n2)c1)Cc1ccccn1 23430026 MSMGNELBURYYIA-UHFFFAOYSA-N 402.420 4.675 0 50 HJAA O=C(/C=C/c1cccc(F)c1F)N1CCC[C@H]2CN(Cc3ccsc3)CC[C@@H]21 43631754 DKFYJRHWMAJMEG-GGVAOPBYSA-N 402.510 4.553 0 50 HJAA Cc1cc(I)ccc1NC(=O)c1cc(O)ccc1C(F)(F)F 170610184 CRCLLVUWJRPGBT-UHFFFAOYSA-N 421.156 4.576 0 50 HJAA O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccccc1F 229993948 HVUFVBBWSSEYOL-PWRODBHTSA-N 422.843 4.530 0 50 HJAA COc1ccc(OC)c(C2=NN(C(C)=O)[C@@H](c3cc4cccc(C)c4nc3Cl)C2)c1 241965656 UUTVRMUMOFGRFN-HXUWFJFHSA-N 423.900 4.911 0 50 HJAA O=C(Nc1ccc(Nc2ncccn2)cc1)c1cc(OC(F)F)cc(OC(F)F)c1 444416214 ATCRULSQISJWLJ-UHFFFAOYSA-N 422.338 4.675 0 50 HJAA CC(NS(=O)(=O)c1ccccc1Br)(c1ccccc1)c1ccccc1 1309168977 KAQUUOSUIVEPCZ-UHFFFAOYSA-N 416.340 4.691 0 50 HJAA Cc1cc(C(=O)N(Cc2ccccn2)Cc2ccco2)c(NC(=O)C(C)(C)C)s1 1506418737 SGGFMUAVPHVIKF-UHFFFAOYSA-N 411.527 4.872 0 50 HJAA CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1-c1ccc(OC)cc1 1130168 PCUBWWMHIATTEL-UHFFFAOYSA-N 418.522 4.858 0 50 HJAA Cc1cc(Cl)ccc1OCCCC(=O)Nc1sc2c(c1C(N)=O)CCCCC2 2115095 LRMIWIQLWPVNCA-UHFFFAOYSA-N 420.962 4.875 0 50 HJAA COc1ccc(-n2c(-c3ccc(C)cc3)nc3c(cnn3-c3ccccc3)c2=O)cc1 2970877 XGJYMGFLZJCJHO-UHFFFAOYSA-N 408.461 4.555 0 50 HJAA CC[C@@H]1CCCCN1C(=O)c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 4828029 ANJIEHUTLWTBGC-BPQIPLTHSA-N 406.452 4.948 0 50 HJAA COc1ccc(/C=C(/NC(=O)c2ccccc2)c2nc3ccccc3o2)cc1OC 5008739 UPVZIPOHWWRNDN-XMHGGMMESA-N 400.434 4.773 0 50 HJAA Cc1sc2nc(SCc3ccc(F)cc3)n(Cc3cccnc3)c(=O)c2c1C 6527612 XUUMCMYIIKCHOI-UHFFFAOYSA-N 411.527 4.950 0 50 HJAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3occc3C)C2)cc1Cl 12751794 FNGUWTFDLXUVNP-OAHLLOKOSA-N 404.894 4.521 0 50 HJAA O=C(c1ccccc1OC1CCN(Cc2cc(F)cc(F)c2)CC1)N1CCCCC1 12755267 AXJHDZUAHFIPTR-UHFFFAOYSA-N 414.496 4.634 0 50 HJAA CCOC(=O)C1CCN(Cc2cn(C)nc2-c2ccc(Oc3ccccc3)cc2)CC1 13594077 VTYATQIUMDLRJY-UHFFFAOYSA-N 419.525 4.655 0 50 HJAA CCC(=O)N1N=C(c2cccc(OC)c2)C[C@@H]1c1cc2cccc(OC)c2nc1Cl 170612686 YUSVHNINQPZRCD-LJQANCHMSA-N 423.900 4.993 0 50 HJAA COCc1nc(-c2cccc(-c3nc(C)cs3)c2)n(CCOc2ccccc2C)n1 1875348967 INAQLSPPNCNSHE-UHFFFAOYSA-N 420.538 4.911 0 50 HJAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(OCc3ccccc3)cc2)NC(=O)N1 956672 VIOXCGWRSOIUDP-QHCPKHFHSA-N 413.477 4.532 0 50 HJAA O=C(Cn1cnc2c(Cl)cc(Cl)cc2c1=O)Nc1ccc(Cl)c(Cl)c1 2544880 SHUMIIRWFNUOHW-UHFFFAOYSA-N 417.079 4.649 0 50 HJAA CCn1ncc(C(=O)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)c1C 2769704 CGUMPAUCEGNNPH-UHFFFAOYSA-N 406.317 4.632 0 50 HJAA CCCSc1nnc2c(n1)O[C@H](c1ccc(OC)cc1OC)Nc1ccccc1-2 2909879 PEOHOBFICBKUNY-LJQANCHMSA-N 410.499 4.561 0 50 HJAA O=C1C[C@H](c2ccc(OCc3ccccc3F)cc2)c2c(c3ccccc3[nH]c2=O)O1 4626131 PBPJCGIGNHOUKR-LJQANCHMSA-N 415.420 4.687 0 50 HJAA COc1ccc(NC(=O)[C@@H]2CCCN(Cc3ccccc3)C2)cc1OC1CCCC1 4832125 MGFJUSRPCQTGFX-HXUWFJFHSA-N 408.542 4.867 0 50 HJAA CCCCOc1cccc(C(=O)Nc2cc(NC(=O)c3ccco3)ccc2OC)c1 5063663 KTPIQPFYFJEKGJ-UHFFFAOYSA-N 408.454 4.972 0 50 HJAA COC(=O)c1sccc1NC(=O)c1cc(-c2cccnc2)nc2c(C)cccc12 6789535 VJZOLIYMQZLHDL-UHFFFAOYSA-N 403.463 4.706 0 50 HJAA CSc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2nc(C)c[nH]2)cc1 11935370 WQKSRRJGHHAEOK-OAQYLSRUSA-N 402.523 4.709 0 50 HJAA O=C(Cc1ccccc1F)Nc1ccc2c(c1)CN(C(=O)/C=C/c1cccs1)CC2 12298925 JGIQVQBDUHAKFK-MDZDMXLPSA-N 420.509 4.667 0 50 HJAA Cc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(Cc2ccc3c(c2)OCCO3)C1 12707715 XFFFXELYADMYKK-SFHVURJKSA-N 412.505 4.536 0 50 HJAA COc1cc(C(=O)N[C@@H]2CCCc3c2[nH]c2c(Cl)cccc32)cc(OC)c1OC 169773724 JLBIPNUOTOAQKF-MRXNPFEDSA-N 414.889 4.655 0 50 HJAA CCOC(=O)c1c(C=O)n(C)c2cc(Br)c(OCc3ccccc3)cc12 230551349 VOWOQXLGDYRFAK-UHFFFAOYSA-N 416.271 4.509 0 50 HJAA Cc1ccc(OCc2occc2C(=O)N[C@@H](C)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)cc1 825178308 YETUUXCHBDPMLK-KEMNEGMWSA-N 409.526 4.617 0 50 HJAA O=C(NC1CC1)c1ccc(-c2ccc3[nH]c(O)c(-c4cccs4)c(=O)c3c2)cc1 2356151814 AZFJPYKPOGGINP-UHFFFAOYSA-N 402.475 4.521 0 50 HJAA O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1 601270 RKLNONIVDFXQRX-UHFFFAOYSA-N 420.322 4.535 0 50 HJAA biogenic,world CC1=C(C(=O)OC2CCCCCCC2)[C@H](c2ccc(Br)cc2)NC(=O)N1 973450 FKFYKGBYZRYHGX-SFHVURJKSA-N 421.335 4.733 0 50 HJAA Cc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3)nc3ccccc3c2=O)cc1 1088871 BTRIFYCHJHATSV-UHFFFAOYSA-N 415.518 4.733 0 50 HJAA O=C(O)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c1 1109074 GPYJSSLQGREJMX-UHFFFAOYSA-N 401.397 4.629 0 50 HJAA COc1cc(NC(=O)c2ccc(C)c(C)c2)c(OC)cc1NC(=O)c1ccccc1 1151187 USJCSQPXFIAQMV-UHFFFAOYSA-N 404.466 4.825 0 50 HJAA CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@@H]1COc2ccccc2O1 1157030 KRZBVOXHKGTEAR-IBGZPJMESA-N 423.490 4.679 0 50 HJAA COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2nc3ccccc3s2)cc1 1268922 FHOPUACRETXHKU-UHFFFAOYSA-N 403.463 4.810 0 50 HJAA C[C@@H](OC(=O)CCCC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1 2071958 BVAKJYFYDDSBOD-CYBMUJFWSA-N 408.281 4.917 0 50 HJAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)Nc3sc(C)c(C)c3C(N)=O)c2c1 2867740 MLULKBLBQSOASE-UHFFFAOYSA-N 416.506 4.635 0 50 HJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC3CCCCCC3)ccc2C)cc1 2888807 UJZBGYQWSUFKKV-UHFFFAOYSA-N 400.544 4.557 0 50 HJAA Cc1ccc(S(=O)(=O)N(C)CCCN2c3ccccc3CCc3ccccc32)cc1 4710031 DRHFEKDICYEZND-UHFFFAOYSA-N 420.578 4.943 0 50 HJAA Cc1ccc(C)c(-c2n[nH]cc2CN2CCC[C@](CO)(CCc3ccccc3)C2)c1 12300498 UWUNHZISZLSSSP-SANMLTNESA-N 403.570 4.901 0 50 HJAA COc1ccc(-c2n[nH]cc2CN2CCC[C@H](C(=O)c3ccccc3SC)C2)cc1 12447307 FRAVETKUSZUPLO-SFHVURJKSA-N 421.566 4.902 0 50 HJAA Cc1ccc(-c2cccc(CN3CCC(n4nccc4NC(=O)C4CC4)CC3)c2)o1 12455158 YYQXMJFJESFDSL-UHFFFAOYSA-N 404.514 4.637 0 50 HJAA O=C(CC[C@@H]1CCCN(Cc2ccc(OCc3ccccc3)cc2)C1)N1CCCC1 12587105 ASLXWUGUHJFVDN-QFIPXVFZSA-N 406.570 4.880 0 50 HJAA COc1ccc(OC)c(-c2nc(CN(C)Cc3cccc4cnccc34)c(C)o2)c1 12710834 APMDNZQVVSARLC-UHFFFAOYSA-N 403.482 4.847 0 50 HJAA CCn1cc(CN2CCC(c3[nH]ncc3-c3cccc(C(F)(F)F)c3)CC2)c(C)n1 19954109 RASCVSLSGWCPLG-UHFFFAOYSA-N 417.479 5.000 0 50 HJAA O=C1CC[C@H](CCNCc2cccc(C(F)(F)F)c2)N1C[C@H]1C[C@H]2C=C[C@H]1C21CC1 104346167 FAFKLQXIZQQMFA-VURPSTOHSA-N 418.503 4.778 0 50 HJAA CC(C)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2 169772738 ZXWMOZLVNOONPA-QHCPKHFHSA-N 404.554 4.901 0 50 HJAA COc1ccc([C@@H](NCC(=O)N2N=C(c3ccco3)C[C@H]2c2ccco2)C(C)C)cc1 215988791 OZIYFPDKMGNJMY-RDPSFJRHSA-N 421.497 4.546 0 50 HJAA O=C(c1ccc(Oc2cccc(Cl)c2Cl)nn1)N1CCC[C@@]2(CCSC2)C1 1468961649 IMEHVTSIVJPMRS-LJQANCHMSA-N 424.353 4.935 0 50 HJAA Cc1ncc2c(n1)[C@@]1(CCCN(C(=O)Cc3coc4c(C)c(C)cc(C)c34)C1)CC2 1704339021 MQMDDNSLHVDCCJ-VWLOTQADSA-N 403.526 4.506 0 50 HJAA Cc1cccc(OCC(=O)Nc2cc3nn(-c4ccc(Cl)cc4)nc3cc2C)c1 677986 VTRCFORDCVQLJO-UHFFFAOYSA-N 406.873 4.708 0 50 HJAA Cc1ccc(NS(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(=O)C2CCC2)cc1Cl 6934880 VNMGAHKYQAEZSF-AWEZNQCLSA-N 418.946 4.527 0 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LJRFDPOARKDAHG-UHFFFAOYSA-N 422.532 4.876 0 50 HJAA COc1ccc(Cl)cc1-c1nc(-c2ccc(NC(=O)c3ccncc3)cc2)no1 1113753 RZLIEQIFJGXIGI-UHFFFAOYSA-N 406.829 4.713 0 50 HJAA CCOc1cc(OCC)cc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(OC)c2)c1 1217223 ZCEJFXHMLQDVGW-UHFFFAOYSA-N 424.453 4.590 0 50 HJAA COc1ccc(C(=O)N[C@@H](Nc2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1 1232857 WRIIBOCXRBIPOS-OAHLLOKOSA-N 408.112 4.887 0 50 HJAA Cc1cccc(OCc2nc(-c3ccc(NC(=O)c4cccnc4)cc3)no2)c1C 2930961 TTWWOVJDWYTXRR-UHFFFAOYSA-N 400.438 4.580 0 50 HJAA CN(CC1CCN(CCc2ccc(F)cc2)CC1)C(=O)c1csc2c1CCCC2 11873419 MZCCUKDJGGPYBK-UHFFFAOYSA-N 414.590 4.793 0 50 HJAA COc1ccc(-c2nc(CN(C)[C@@H](C)c3ccc4c(c3)OCCO4)c(C)o2)cc1OC 12199752 ZWHSCZUSQVQZOJ-HNNXBMFYSA-N 424.497 4.631 0 50 HJAA CC[C@H](NC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)c1ccc(C)cc1 12430744 MUUATOPYJHAVDI-DEOSSOPVSA-N 420.553 4.656 0 50 HJAA CCCCN(C)C(=O)c1sc2ncnc(NCCc3ccc(OC)cc3)c2c1C 15006733 GIDQSZGGPUURKB-UHFFFAOYSA-N 412.559 4.535 0 50 HJAA CCc1c(C)sc(NC(=O)CCCC(=O)O)c1C(=O)Nc1cccc(Cl)c1 17088135 RJGKOZUKLFWKPA-UHFFFAOYSA-N 408.907 4.718 0 50 HJAA CSc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ncoc2C)cc1 95510958 ZUVPHOOQJHXGIO-QFIPXVFZSA-N 403.507 4.974 0 50 HJAA CCN1c2cc(C(=O)Nc3ccc(Cl)c(F)c3)ccc2C(=O)N2CCCC[C@@H]21 169766689 QBLBGCKQJWBQOL-LJQANCHMSA-N 401.869 4.524 0 50 HJAA Cc1cc(C)n(-c2ccc(NC(=O)c3ccc(-n4nc(C)cc4C)c(F)c3)cc2F)n1 170625808 HXLZINWDSMGOJG-UHFFFAOYSA-N 421.451 4.822 0 50 HJAA COc1cccc(COc2cccc(Cl)c2CNc2nnc(C(F)(F)F)o2)c1 225568316 NRJPQDUSRVJNJZ-UHFFFAOYSA-N 413.783 4.942 0 50 HJAA O=C(O)c1cnc(C2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)o1 725240770 BHTGDVSOHHENCE-UHFFFAOYSA-N 418.449 4.501 0 50 HJAA Cc1cc(C(=O)NC[C@@H](c2cccnc2)N2CCCCC2)c2ccc(C)c(C)c2n1 952968313 BWDNCFSPKCNXSJ-QHCPKHFHSA-N 402.542 4.512 0 50 HJAA O=C(Cc1ccc(Br)s1)NCc1ccc(-c2ccc(O)cc2)cc1 1875263631 PPXRZLHOHXZVGR-UHFFFAOYSA-N 402.313 4.742 0 50 HJAA CN(CC(=O)NCCc1ccc(Cl)cc1)[C@@H](c1ccccc1)c1ccc(F)cc1 2325725281 REHUTFOAJNOGRA-DEOSSOPVSA-N 410.920 4.859 0 50 HJAA C[C@@H](Oc1ccc(C(F)(F)F)cc1)C(=O)N(C)c1nc(-c2ccccn2)cs1 2325871737 WXMKDCMKXVGFMM-GFCCVEGCSA-N 407.417 4.654 0 50 HJAA O=C1C[C@H](c2ccccc2NC(=O)c2cc3c(C(F)(F)F)cccc3s2)CN1 2325876238 OAFNMDXBBDJDDX-NSHDSACASA-N 404.413 4.776 0 50 HJAA CCc1cc2c(=O)c(Oc3ccc(I)cc3)c(C)oc2cc1O 630336 NAZCWQUZTDSLIC-UHFFFAOYSA-N 422.218 4.766 0 50 HJAA Brc1ccc(-c2nc(N3CCOCC3)nc3c2CCc2ccccc2-3)cc1 985086 UQGJDZNFLXDDJE-UHFFFAOYSA-N 422.326 4.508 0 50 HJAA CSc1nnc2c(n1)O[C@H](c1ccccc1Br)Nc1ccccc1-2 994435 GNUJAPMYQRUZEM-OAHLLOKOSA-N 401.289 4.526 0 50 HJAA O=C(NCc1ccco1)c1cc(-c2cccnc2)nc2ccc(Br)cc12 1068282 GDDGVPQBHCQHEI-UHFFFAOYSA-N 408.255 4.582 0 50 HJAA Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](C1CC1)N2C(=O)c1cc(-c2ccccc2)on1 2803155 GJSUIHBCHFDFLD-SJLPKXTDSA-N 416.403 4.779 0 50 HJAA Cc1cc(N2CCN(c3ccccc3)CC2)n2ncc(-c3ccccc3Cl)c2n1 7572467 PWINCYYXLKSBCK-UHFFFAOYSA-N 403.917 4.685 0 50 HJAA Cc1cc(Cl)c2oc(C(=O)N3CCCC[C@@H]3CCN3CCCC3=O)c(C)c2c1 12297491 OXHINQPKHGWUSL-MRXNPFEDSA-N 402.922 4.710 0 50 HJAA CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)Nc2ccccc2OC)CC1 15065943 VAKSOZDEAIHMJM-UHFFFAOYSA-N 424.541 4.895 0 50 HJAA O=C1[C@@H]2[C@@H](C(=O)N1c1cccc(Br)c1)C2(c1ccccc1)c1ccccc1 101104233 ITXRUHROZIWBRP-PMACEKPBSA-N 418.290 4.555 0 50 HJAA O=C(Cc1ccccc1Cl)Nc1cc(O)c(Br)cc1Br 170614449 VIOUEIWDPAVPBG-UHFFFAOYSA-N 419.500 4.752 0 50 HJAA COc1ccc(C2=NN3[C@H](C(C)C)Oc4ccc(Br)cc4[C@H]3C2)cc1 239403331 RTZFSXJJIIXOLR-QUCCMNQESA-N 401.304 4.983 0 50 HJAA COc1ccccc1[C@H](OC(=O)c1sc(-c2ncccn2)nc1C)c1ccccc1 766519684 WDEIJFPGOHFDHQ-LJQANCHMSA-N 417.490 4.864 0 50 HJAA CCCc1ccc(-c2ccc(C(=O)N3CCC4(CC3)C[C@](C)(O)CCO4)cc2)cc1 1704340640 KUXYMKNGTURFCN-RUZDIDTESA-N 407.554 4.842 0 50 HJAA CC(C)[C@@H](c1ccccc1)S(=O)(=O)NC(=O)c1cccn1[C@H](C)Cc1ccccc1 1875343885 XPQGLSOQFKMUDF-XXBNENTESA-N 424.566 4.749 0 50 HJAA Cc1ccccc1[C@H](CC(C)C)NC(=O)NC[C@H](CO)Cc1ccccc1Cl 2325841885 ITCYNWWLGXTWRF-GCJKJVERSA-N 402.966 4.886 0 50 HJAA COC(=O)c1cc(C(=O)Nc2ccccc2F)n2ccc(Cc3ccccc3)cc12 633207 IBHFQDLYDAIQPW-UHFFFAOYSA-N 402.425 4.708 0 50 HJAA Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccccc2)cc1 744071 MYPMYYNRPSAMHL-UHFFFAOYSA-N 414.534 4.897 0 50 HJAA CCn1c(SCC(=O)c2ccc(Cl)cc2)nc2sc3c(c2c1=O)CCCC3 805695 DZDRITNTJDMNSN-UHFFFAOYSA-N 418.971 4.985 0 50 HJAA CN(C)CCCn1c(-c2ccc(Br)cc2)nc(=S)c2c1CCCC2 935524 GBLABQBSNRGZJC-UHFFFAOYSA-N 406.393 4.873 0 50 HJAA CCOC(=O)c1cc(NC(=O)CSc2nc3ccccc3s2)ccc1Cl 983420 NLQHKGYMNFKFKW-UHFFFAOYSA-N 406.916 4.857 0 50 HJAA O=C(Nc1cccc(Br)c1)c1cccc(N2C(=O)c3ccccc3C2=O)c1 1194703 XQYXXWUYZYYDEN-UHFFFAOYSA-N 421.250 4.502 0 50 HJAA O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 1194951 VCSKYDWNSFDZMJ-UHFFFAOYSA-N 421.250 4.502 0 50 HJAA CCOC(=O)c1sc(NC(=O)c2ccc(C(C)(C)C)cc2)c(C(=O)OCC)c1C 1908624 MBJWGKPOTKLYGB-UHFFFAOYSA-N 417.527 4.960 0 50 HJAA NC(=O)c1c(NC(=O)/C=C/c2c(F)cccc2Cl)sc2c1CCCCCC2 2081705 WKPXXRONOOXFBG-ZHACJKMWSA-N 406.910 4.950 0 50 HJAA CCOc1ccccc1[C@H]1SCC(O)=Nc2c1c(O)nn2[C@@H]1CCOC(C)(C)C1 5673290 GLHRZKVTMZEJED-FZKQIMNGSA-N 417.531 4.542 0 50 HJAA CC(=O)c1ccc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)[C@@H](C)C2)c(F)c1 6369810 PHGRROBIMUBXNG-LBPRGKRZSA-N 409.288 4.686 0 50 HJAA O=C(Nc1ccc(Oc2ccccc2F)cc1)[C@@H]1CCCCN1C(=O)c1ccncc1 11662838 KNGFBDAZEODKJG-NRFANRHFSA-N 419.456 4.646 0 50 HJAA C[C@H](CC12CC3CC(CC(C3)C1)C2)NCc1c(C(=O)N2CCCC2)nc2ccccn12 11935838 GDPCCUXSXLPVBX-DKERFCRFSA-N 420.601 4.655 0 50 HJAA O=C(Nc1cccc(-c2ccc(F)cc2)c1)[C@H]1CCCN(C(=O)c2ccccc2)C1 12715049 FCGWRFQXERGJSW-NRFANRHFSA-N 402.469 4.984 0 50 HJAA Cc1oc(-c2cccc3ccccc23)nc1CN1CCCC[C@H]1CCN1CCOCC1 19300031 MHKIYLRQNWDFBC-QFIPXVFZSA-N 419.569 4.880 0 50 HJAA Cc1ccccc1-n1nnnc1[C@@H](c1ccccc1)N(C)Cc1ccc(Cl)cc1 22077873 XJQRDLCKDSCUMI-JOCHJYFZSA-N 403.917 4.846 0 50 HJAA FC(F)Oc1ccc(C2=C[C@H](c3ccc(C(F)(F)F)cc3)n3ncnc3N2)cc1 100716285 NGLDOGPGMGLXRC-MRXNPFEDSA-N 408.330 4.954 0 50 HJAA Cc1cc([C@@H]2C(=O)[C@@H](C(=O)c3ccc(Cl)cc3)C(=O)C[C@@H]2c2ccccc2)on1 107461797 QZKPTXQXSAKNGW-DUXKGJEZSA-N 407.853 4.545 0 50 HJAA CCN1c2cc(C(=O)NCc3ccc(C(C)C)cc3)ccc2C(=O)N2CCCCC[C@@H]21 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FUSGZANEARSQDB-UHFFFAOYSA-N 401.282 4.558 0 50 HJAA COc1cc(C)ccc1OCCOCCOc1c(C)cc(C)cc1Br 2991054 ZBLWZLWCAOPJQQ-UHFFFAOYSA-N 409.320 4.857 0 50 HJAA Cc1ccc(OCCn2c([C@H]3CC(=O)N(c4ccccc4)C3)nc3ccccc32)cc1 8310866 WBQPBHMZNJZZQH-FQEVSTJZSA-N 411.505 4.944 0 50 HJAA O=C(Nc1ccccc1)Nc1nnc(COc2ccc(Br)cc2)s1 9170083 KJLCSOBSIPHDRS-UHFFFAOYSA-N 405.277 4.524 0 50 HJAA O=C(c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)N1CCCCCCC1 12440414 YBUZHKNBTAPIBW-UHFFFAOYSA-N 407.558 4.531 0 50 HJAA CCOC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)Nc2ccccc2SC)C1 12441251 ICJLJOXDLKVCMV-QHCPKHFHSA-N 412.555 4.828 0 50 HJAA CC(C)CCn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1cccc(Cl)c1)C3 14999460 WQAQNLQIEDDVNZ-QGZVFWFLSA-N 415.990 4.805 0 50 HJAA COc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1ccccn1)C2 15007434 LRNHLEDPQFUTHD-UHFFFAOYSA-N 403.507 4.762 0 50 HJAA COc1ccccc1CN1CCN(Cc2nc(-c3cccc(Cl)c3)oc2C)CC1 20204849 WRKNWRLQWXEIMY-UHFFFAOYSA-N 411.933 4.630 0 50 HJAA CCc1ccc(CN2CCOc3c(cc(-c4cccc(OC)n4)cc3OC)C2)cc1 55575706 SHWGGOGJODIUIY-UHFFFAOYSA-N 404.510 4.723 0 50 HJAA Cc1cc(Br)c(Cl)c(Br)c1I 65356450 LBEXTSROYZBKRA-UHFFFAOYSA-N 410.274 4.778 0 50 HJAA Cc1noc([C@@H](C)N(C)Cc2cc3cc4c(cc3nc2-c2ccc(F)cc2)OCO4)n1 72477549 RKAFNMUPAHYPLA-CYBMUJFWSA-N 420.444 4.654 0 50 HJAA COc1ccc(C)cc1NC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 648924 DKWRCMUUGQBOGX-UHFFFAOYSA-N 408.408 4.903 0 50 HJAA COC(=O)c1cc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)ccc1Cl 1115069 YQYFJSMBBAGKGH-SECBINFHSA-N 402.661 4.839 0 50 HJAA CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)cc1 1168518 IKDHOQVBERVWBP-QULSYZCUSA-N 423.512 4.830 0 50 HJAA COc1ccc(N(Cc2ccc(F)cc2)C(=O)c2cc3ccccc3oc2=O)cc1 3124678 LDIZXOYAIHGXDQ-UHFFFAOYSA-N 403.409 4.788 0 50 HJAA COc1cc(C)ccc1OCc1cc(C(=O)NCc2cccc(C(F)(F)F)c2)no1 11661086 XHAFNVKFAKQMKL-UHFFFAOYSA-N 420.387 4.519 0 50 HJAA O=C(Nc1ccc(Oc2cccnc2)cc1)C1CCN(Cc2ccc(F)cc2)CC1 11820519 AIPOQWXLFZRLBZ-UHFFFAOYSA-N 405.473 4.864 0 50 HJAA Cc1c(C(=O)N[C@@H](C)c2nccs2)sc2ncnc(NCc3cccs3)c12 12149855 LAXOEGQEDIDOAR-NSHDSACASA-N 415.569 4.621 0 50 HJAA C[C@@H](CNC(=O)C1CCCCC1)Oc1cccc(CN(C)Cc2ccsc2)c1 12218128 BQNTZKKYENVFTF-SFHVURJKSA-N 400.588 4.844 0 50 HJAA O=C(Nc1ccc(-c2ccco2)cc1)[C@@H]1CCCN(Cc2nc3ccc(F)cc3[nH]2)C1 12300401 WOBCKBPSHZXGRK-QGZVFWFLSA-N 418.472 4.813 0 50 HJAA COC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC(=O)[C@@]21C 39942673 VCWDOHJFKGOMRJ-BXHGHPDBSA-N 402.575 4.983 0 50 HJAA Cc1ccccc1[C@H](O)CNC(=O)[C@H]1CCCC[C@H]1c1nc2cc(Cl)ccc2[nH]1 252512115 MRPHHDIJVGXWPB-LVCYWYKZSA-N 411.933 4.648 0 50 HJAA C[C@H](NC(=O)CCC(=O)c1csc2ccccc12)c1ccc(-n2ccnc2)cc1 1875253384 VBVNTLBDROKSCM-INIZCTEOSA-N 403.507 4.927 0 50 HJAA C[C@@H](c1ccccc1)N1C[C@@H](C(=O)Nc2cccc3c(Cl)ncc(F)c23)CC1=O 2325819718 OBOMACKATYBJPQ-ZFWWWQNUSA-N 411.864 4.576 0 50 HJAA C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1cccnc1 646585 GTPJWXXQVGJKPY-LBPRGKRZSA-N 404.417 4.677 0 50 HJAA CC[C@H]1SC2=NC(C)=C(C(=O)OCc3ccccc3)[C@H](c3ccccc3F)N2C1=O 1132456 XBMXTYDPOLVLJX-QUCCMNQESA-N 424.497 4.608 0 50 HJAA COc1ccccc1/C=C(\NC(=O)c1cccc(C)c1)C(=O)Nc1ccc(C)cc1 1139748 ZHHADJGCVUYJMU-JWGURIENSA-N 400.478 4.722 0 50 HJAA CCc1ccc(NC(=O)CSc2nnc(COc3ccc4c(c3)CCCC4)o2)cc1 1166489 LVXQAEDEVVEOTE-UHFFFAOYSA-N 423.538 4.821 0 50 HJAA Cc1cccc(C(=O)NC(=O)Nc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)c1 1428133 OAUAXLQMHXTJMF-UHFFFAOYSA-N 418.350 4.572 0 50 HJAA CCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc12 2782646 WDUYIQPPOLVETI-UHFFFAOYSA-N 404.175 4.899 0 50 HJAA COc1ccccc1CCN1CCC(CN(C)C(=O)c2ccc(F)c(Cl)c2)CC1 11843159 IOVWZGOOEPBNMG-UHFFFAOYSA-N 418.940 4.514 0 50 HJAA O=C(Cc1ccccc1F)Nc1ccc2c(c1)CN(C(=O)Nc1cccs1)CC2 12052725 JIFHZNRWRIYVKT-UHFFFAOYSA-N 409.486 4.659 0 50 HJAA O=C(Oc1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1)c1ccc(Cl)cc1Cl 13941128 UGPUGCYQKSZANE-IYBDPMFKSA-N 416.260 4.668 0 50 HJAA CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)NCCCOC(=O)Nc1ccc(Cl)cc1 22203886 MSUOLNKAMHPFRH-UKRRQHHQSA-N 419.736 4.986 0 50 HJAA Cc1ccccc1N1CCN([C@@H]2CCCN(Cc3c(C)[nH]c4ccccc34)C2)CC1 22913344 MVVYNUKHPCFZNK-JOCHJYFZSA-N 402.586 4.571 0 50 HJAA C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)o1)C(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 245283705 OIWJNXFQILPYHM-WNZSCWOMSA-N 410.543 4.639 0 50 HJAA CN(C)Cc1ccc([C@H]2CCCN2C(=O)c2ccccc2OC(F)(F)C(F)F)cc1 1506403286 XICWWUHPVRJDDF-GOSISDBHSA-N 424.438 4.962 0 50 HJAA CCOc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)c2ccccc12 1775967672 DBMHVQOHXPMTEE-UHFFFAOYSA-N 406.301 4.802 0 50 HJAA Cc1nn(C)c(C)c1/C=C1/C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O 1857741734 RPEZSVJLASPKQK-XGPOSKQMSA-N 410.602 4.715 0 50 HJAA C=CC(=O)NC[C@H](NC(=O)c1sc(C(C)C)nc1C)c1ccc2ccccc2c1 1875386607 VKCUAQBSEJWTQY-IBGZPJMESA-N 407.539 4.501 0 50 HJAA CCN(C[C@@H](C)O)c1nc(-c2ccccn2)nc2sc(C)c(-c3ccccc3)c12 2325721762 UUUFNRXRSVLOBJ-OAHLLOKOSA-N 404.539 4.936 0 50 HJAA O=C(c1cnnn1-c1cccc(Cl)c1Cl)N1CCC[C@H]1c1cc(F)ccc1F 2325818484 FITCSHATMISBTB-HNNXBMFYSA-N 423.250 4.830 0 50 HJAA Cc1ccc([C@H](CC(=O)N(C)[C@@H](C)c2cccc(-c3ccncc3)c2)C(=O)O)cc1 2325823338 OCGVOZOWAMGZRQ-MBSDFSHPSA-N 402.494 4.835 0 50 HJAA CCc1nc2sc(C(=O)NCc3ccc(F)cc3)c(N)c2c(C(F)(F)F)c1C 1125867 JNCDVOBWYLJLMY-UHFFFAOYSA-N 411.424 4.837 0 50 HJAA COc1ccc(C(=O)COC(=O)CCC(=O)N(c2ccccc2)c2ccccc2)cc1 2068326 NPWBLLYZELNPBW-UHFFFAOYSA-N 417.461 4.566 0 50 HJAA biogenic CCc1ccc(-c2cc(C(=O)N3N=C(C)C[C@]3(O)C(F)F)c3ccccc3n2)cc1 6359263 RKTHBIACSLRJJC-QHCPKHFHSA-N 409.436 4.640 0 50 HJAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2csc(C(C)=O)c2)CC1 11753832 YCWGOUQNZGWRDL-UHFFFAOYSA-N 415.555 4.565 0 50 HJAA CSCc1ccc(C(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)o1 12075144 AYDOXQXVVHTETN-GOSISDBHSA-N 413.518 4.911 0 50 HJAA CSc1ccc(-c2nc(CN3CCN(c4ccc(Cl)cn4)CC3)c(C)o2)cc1 12075470 WDDCEUYMGZCLPO-UHFFFAOYSA-N 414.962 4.743 0 50 HJAA CCc1ccc(CN2CCC[C@@H](CNC(=O)C3(c4ccc(Cl)cc4)CC3)C2)o1 12474371 IOYWFVPZQXXAPP-KRWDZBQOSA-N 400.950 4.555 0 50 HJAA Fc1ccccc1CN1CCC(CN(Cc2cccs2)C[C@@H]2CCCO2)CC1 12711874 FMAPHMQNKMPONR-NRFANRHFSA-N 402.579 4.780 0 50 HJAA CC(C)/C=C/C(=O)N1CCC(Oc2ccc(C(=O)NC3CCCC3)cc2Cl)CC1 12836541 GWOGJRZZUDZFND-JXMROGBWSA-N 418.965 4.594 0 50 HJAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@@]4(O)[C@@H](C)OC(C)=O)[C@@H]3CC[C@@H]2C1 257355766 COXXOOWTEWCQRW-ICCXTOIFSA-N 420.590 4.644 0 50 HJAA COc1ccc(C2(C(=O)N3CCC[C@@H]3c3nc(-c4ccccc4Cl)no3)CC2)cc1 263617822 PWKHSTNWZZWGPS-LJQANCHMSA-N 423.900 4.794 0 50 HJAA Cc1ccc(-c2csc3ncnc(N[C@H](CO)C[C@@H](O)c4ccccc4)c23)cc1 754082145 FSEGEXPWUPRBAB-AZUAARDMSA-N 405.523 4.563 0 50 HJAA CCOCCN(C(=O)c1cc(C(C)C)nc2onc(C)c12)[C@@H]1CCc2ccccc21 1438393996 ILRQMSWULOEVJQ-OAQYLSRUSA-N 407.514 4.821 0 50 HJAA CC[C@@H](NC(=O)N[C@@H](Cc1ncc[nH]1)c1ccccc1)c1ncc(-c2ccccc2)[nH]1 1875252685 LUIBVPQPIGRYJC-UXHICEINSA-N 414.513 4.534 0 50 HJAA CN(c1ccccc1)c1cc(NC[C@H](CO)Cc2ccc(C(F)(F)F)cc2)ncn1 1875279533 UFHINZZTBHMABF-QGZVFWFLSA-N 416.447 4.526 0 50 HJAA Cc1ccc([C@H](CC(=O)N(C)[C@H](C)c2cccc(-c3ccncc3)c2)C(=O)O)cc1 2325823337 OCGVOZOWAMGZRQ-JPYJTQIMSA-N 402.494 4.835 0 50 HJAA COc1ccc([C@H]2[C@@H](Oc3ccccc3C)C(=O)N2Cc2ccc(F)cc2)cc1OC 1444364 BIZKXKSWGKZWSD-BJKOFHAPSA-N 421.468 4.682 0 50 HJAA CCCCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1ccccc1 2541808 TVFJCKYELKXOCY-UHFFFAOYSA-N 402.470 4.754 0 50 HJAA O=C(Cn1cnc2c(Cl)cc(Cl)cc2c1=O)Nc1cccc(Cl)c1Cl 2544878 KDOWHSWTAJPVFS-UHFFFAOYSA-N 417.079 4.649 0 50 HJAA Cc1cccc(CSc2nc3ccccc3c(=O)n2CCn2cc(Cl)cn2)c1 2733721 QZRMWRIAIMRFFX-UHFFFAOYSA-N 410.930 4.547 0 50 HJAA O=C(c1ccc2ccccc2n1)N(Cc1cccc(OC[C@@H]2CCCCO2)c1)C1CC1 11972807 GYCRYZXHMBFJDA-QHCPKHFHSA-N 416.521 4.988 0 50 HJAA Cc1ccc2nc(NC(=O)c3c(O)c4ccccc4n(CCC(C)C)c3=O)sc2c1 100658439 GXHGLFTVDAKKCI-UHFFFAOYSA-N 421.522 4.924 0 50 HJAA C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(Oc4ccc(Br)cc4)cc3)C(=O)[C@H]12 101080660 RMJVWSPVBRUOST-UPRAQXHNSA-N 412.283 4.943 0 50 HJAA O=C(Oc1ccc2ccccc2c1)c1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 239038522 DJJVLKRFOLAMJI-ZRGHVXQMSA-N 411.457 4.595 0 50 HJAA O=C(C[C@H](c1ccc(F)cc1)c1ccc(Cl)cc1)N[C@@H](C(=O)O)c1ccccc1 334162465 URCAJYGASOUSQE-RBBKRZOGSA-N 411.860 4.943 0 50 HJAA O[C@]1(c2ccc(F)cc2)CCN([C@H](c2ccccc2)c2nc(-c3ccccc3)no2)C1 777739660 XRNBUVBQKLIWAJ-RCZVLFRGSA-N 415.468 4.559 0 50 HJAA Clc1ccc2nc(CCCNCc3ccc(CN4CCCCC4)s3)[nH]c2c1 952989545 SKTQKPGANBTMQJ-UHFFFAOYSA-N 402.995 4.986 0 50 HJAA C[C@@H]1CN(Cc2cccc(CNC(=O)c3cc4cc(C(C)(C)C)ccc4[nH]3)c2)CCO1 1442110490 VXDCRVOTWJUUKH-GOSISDBHSA-N 419.569 4.616 0 50 HJAA CCCCc1nc(-c2oc3ccc(Cl)cc3c2C)n([C@@]2(C)CCS(=O)(=O)C2)n1 1875341466 UPHUWUQSNNJVOO-FQEVSTJZSA-N 421.950 4.529 0 50 HJAA CCn1c(=O)c(C)nc2cc(-c3nc([C@@H]4CCCO4)nn3C3CCCCCC3)ccc21 1875348644 XPGOVLNBBGPXDO-NRFANRHFSA-N 421.545 4.730 0 50 HJAA Cc1ccc(S(=O)(=O)CCSc2cccc(C(=O)Nc3ccccc3)c2)cc1 786462 CPPLWBGQSYILKD-UHFFFAOYSA-N 411.548 4.813 0 50 HJAA COc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1ccc(Cl)c(C)c1 812085 PXXXXDDFBWTLDZ-UHFFFAOYSA-N 414.845 4.520 0 50 HJAA Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1 1023194 YYRPJFLJYBHQJU-UHFFFAOYSA-N 408.458 4.622 0 50 HJAA Cc1[nH]c2ccc(Br)cc2c1CCN1C(=O)OC2(CCCCC2)[C@]1(C)O 1445812 JHRCJXWTUKWHCX-IBGZPJMESA-N 421.335 4.645 0 50 HJAA CCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1C)C(Cl)(Cl)Cl 3122738 JXMXAWWPDSEUOT-AWEZNQCLSA-N 410.798 4.674 0 50 HJAA O=C1CC[C@@H]2CN(Cc3cccc(Cl)c3)CC[C@@H]2N1CCc1cccc(F)c1 11997404 QYMHQXGCMXMCNY-KNQAVFIVSA-N 400.925 4.535 0 50 HJAA Cc1cccc(C(=O)N(CC2CCN(Cc3ccccc3C)CC2)C[C@@H]2CCCO2)c1 12709253 MVPISPWHTDMYJP-SANMLTNESA-N 420.597 4.837 0 50 HJAA CCc1sc2nc(SCc3ncccn3)n(Cc3ccc(C)cc3)c(=O)c2c1C 170610944 CPFYBLJPRJCUGQ-UHFFFAOYSA-N 422.579 4.768 0 50 HJAA C[C@H]1CC(C)(C)N(Cc2ccccc2)c2ccc(C(=S)N3CCN(C)CC3)cc21 253495762 QKAAFTHACJHSBG-IBGZPJMESA-N 407.627 4.902 0 50 HJAA COc1cccc(C2=NN(S(=O)(=O)c3ccccc3C)[C@@H](c3cccc(F)c3)C2)c1 328597139 DVBDENJEUSJFOZ-JOCHJYFZSA-N 424.497 4.683 0 50 HJAA CCc1cc(-c2nc(N)nc(C(F)(F)F)c2-c2ccc(OC)cc2)c(O)cc1OC 1152174 WZVCDTSHDWRUJQ-UHFFFAOYSA-N 419.403 4.697 0 50 HJAA CCc1ccc(O)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1 1183496 ZHWVLHDYYDOJNU-UHFFFAOYSA-N 400.887 4.995 0 50 HJAA CCCC(=O)Nc1ccc(NC(=O)c2ccc(OCC)c(Br)c2)cc1 1216647 KRQRYKZMQZZGLX-UHFFFAOYSA-N 405.292 4.839 0 50 HJAA Cc1cc(C)cc(C[C@@H](C(=O)Nc2ccc(C)c(Br)c2)[C@@H](C)C(=O)O)c1 1423577 PFRJJVCAIFFXBR-CRAIPNDOSA-N 418.331 4.892 0 50 HJAA CCOC(=O)CNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 2082088 UCNMGMUVABYZBI-UHFFFAOYSA-N 403.265 4.502 0 50 HJAA CC(C)(C)c1cc(C(F)(F)F)nc(SCCCNC(=O)Cc2cccs2)n1 2799065 FKJRRYYBRWPZAQ-UHFFFAOYSA-N 417.522 4.696 0 50 HJAA Cc1ccc(-c2csc3ncn([C@H](C)C(=O)OCc4ccccc4)c(=O)c23)cc1 4056125 VGYHKJIRLQCEOZ-MRXNPFEDSA-N 404.491 4.738 0 50 HJAA CCn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nnc1-c1ccoc1C 5365001 NPVBZYKFPJWBLD-UHFFFAOYSA-N 411.314 4.904 0 50 HJAA COc1cc(CN[C@H](C)c2cnn(-c3cccc4ccccc34)c2C)cc2c1OCO2 12022045 AKTPTVWOLMGFIV-MRXNPFEDSA-N 415.493 4.922 0 50 HJAA COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1 12384697 FBRMXFHOHRHBGY-HSZRJFAPSA-N 410.477 4.973 0 50 HJAA CN(CCC1CCOCC1)C(=O)c1csc2nc(-c3ccccc3Cl)cn12 12446941 XWJTZFCEXVJJAX-UHFFFAOYSA-N 403.935 4.605 0 50 HJAA O=C(NC1CCCC1)c1ccc(OC2CCN(Cc3ccoc3)CC2)c(Cl)c1 12595486 JRZLLGSZHOGALC-UHFFFAOYSA-N 402.922 4.649 0 50 HJAA CC(=O)Nc1cccc(NC(=O)c2nc(-n3cccc3)sc2-c2ccc(F)cc2)c1 952964209 VHSNKGJAOIIXFV-UHFFFAOYSA-N 420.469 4.951 0 50 HJAA C[C@@H]1C[C@@H]1c1ccc(/C=C/C(=O)N[C@@H]2CCN(c3ccccc3C(F)(F)F)C2)o1 1875341639 ANQQYYYHQJIZPJ-JURUBSIYSA-N 404.432 4.830 0 50 HJAA COc1ccccc1C(=O)NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1C 669826 YIRPUIBIVWFKSC-UHFFFAOYSA-N 417.490 4.939 0 50 HJAA CC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)c2ccc(Br)cc2)c1 1184239 SRDAMXICUATWGC-NSHDSACASA-N 407.333 4.795 0 50 HJAA CCCCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)c[nH]2)cc1 2335718 KFWQIYGDEYAFKS-UHFFFAOYSA-N 409.511 4.764 0 50 HJAA CCc1c(C)nc(-c2ccc(Cl)cc2)n(CC(=O)Nc2cccc(Cl)c2)c1=O 169756923 FYXLLEMIKTXRSY-UHFFFAOYSA-N 416.308 4.727 0 50 HJAA Fc1ccc([C@@H]2Cn3nc(-c4nc(-c5ccc(Cl)c(F)c5)no4)cc3CO2)cc1 263616337 IDOGPDCQEUJNIG-SFHVURJKSA-N 414.799 4.803 0 50 HJAA Cc1ccc(C(=O)N2CCC[C@]3(CCc4cnc(-c5ccccc5)nc43)C2)n1C(F)F 1704308839 LWRXNLXYHFHIML-DEOSSOPVSA-N 422.479 4.769 0 50 HJAA Cc1csc2c(N3CCC4(CC3)C[C@H]4c3nnc(-c4cccc(F)c4)o3)ncnc12 2325741918 PIVOYKXIZFALKY-INIZCTEOSA-N 421.501 4.963 0 50 HJAA COc1cccc(-c2cc(C(=O)N3CCC(c4cc5ccccc5[nH]4)CC3)no2)c1 2325873525 KLJKZDBMGKVKQE-UHFFFAOYSA-N 401.466 4.851 0 50 HJAA CC(C)CNC(=O)c1nn2c(c1Cl)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 865922 NRSAJFVMUSVWFX-KOLCDFICSA-N 406.861 4.644 0 50 HJAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2Cl)n2ncnc2N1 949714 UMEJVRUZAFSVJE-KRWDZBQOSA-N 400.269 4.513 0 50 HJAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc(Cn2cccn2)c1 1054492 XUHDVWLWBRKMMN-UHFFFAOYSA-N 410.836 4.940 0 50 HJAA Cn1nc(-c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2ccccc2c1=O 1115463 XSZJLYYGGDPWIZ-UHFFFAOYSA-N 423.394 4.872 0 50 HJAA COc1ccc(NC(=O)c2ccccc2NC(=O)COc2cc(C)cc(C)c2)cc1 1116167 ZUHBGRCUTYFKJM-UHFFFAOYSA-N 404.466 4.582 0 50 HJAA CCn1c(Cc2ccccc2)nnc1SCC(=O)c1ccc(Br)cc1 1117300 JEYJHBAZCPLWIR-UHFFFAOYSA-N 416.344 4.626 0 50 HJAA COc1ccc(C(=O)n2nc(-c3ccc(Cl)cc3)nc2NCc2ccco2)cc1 1119080 ILEQQJSAMBYGSJ-UHFFFAOYSA-N 408.845 4.501 0 50 HJAA CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@@H]1c1ccc(F)cc1 3995312 UUPXZEATKTYCII-CKGQKEJJSA-N 408.473 4.625 0 50 HJAA COc1cccc(CNC(=O)CC[C@@H]2CCCN(C3C4CC5CC(C4)CC3C5)C2)c1 11768988 HPTSMVIHDDEBDU-FOCSQWHNSA-N 410.602 4.628 0 50 HJAA O=C(c1ccccc1-n1cccn1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccn1 11821871 PFFBHWPMXJZCBO-VWLOTQADSA-N 419.488 4.537 0 50 HJAA COc1ccc2sc(NC(=O)CSc3nc4cc(Cl)ccc4o3)nc2c1 45068056 TXRQADKAWNLFBI-UHFFFAOYSA-N 405.888 4.830 0 50 HJAA CCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C 96094909 XKAZIAFZAQAHHG-NHCUHLMSSA-O 416.623 4.531 0 50 HJAA in-vitro FC(F)Oc1ccc([C@@H]2C=C(c3ccc(Br)cc3)Nc3ncnn32)cc1 100708293 WGKMJWONIMHIET-INIZCTEOSA-N 419.229 4.698 0 50 HJAA Cc1nn(C)c(C)c1/C=C1/C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@@H]1O 253534514 IFDSJTUAVYQLDO-MJDQXKFHSA-N 412.618 4.795 0 50 HJAA C[C@@H]1Cc2ccccc2[C@@H]1NC(=O)N1CCC[C@@H](c2nc(-c3cccc(F)c3)no2)C1 478050162 OYHRTUGMCQRWOK-FQELHTAISA-N 420.488 4.698 0 50 HJAA Cc1c(Br)ccc(NC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)c1C 1072322 NLPCNERQNAVAJG-NVXWUHKLSA-N 415.331 4.614 0 50 HJAA Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(Br)cc1)SCC(=O)N2 1175292 OHXOOGVJSGASEJ-GOSISDBHSA-N 414.328 4.718 0 50 HJAA COCc1cc(C)nc2sc3c(c12)N[C@@H](c1ccc(Cl)c(Cl)c1)NC3=O 4574926 ZAXAVXVYFINYGA-MRXNPFEDSA-N 408.310 4.912 0 50 HJAA Cc1c(CNCc2cn(-c3ccc(F)cc3)nc2-c2ccccc2Cl)cnn1C 12194320 LWINXGXVDBAFRF-UHFFFAOYSA-N 409.896 4.664 0 50 HJAA O=C(CC[C@H]1CCCN(Cc2ccc3ncccc3c2)C1)NCc1ccccc1F 12202460 BGKANVIKAJYTFQ-LJQANCHMSA-N 405.517 4.683 0 50 HJAA COc1ccc(F)c(-c2nc(CN3CCC(OCc4ccccc4)CC3)c(C)o2)c1 12299232 IZNRVSZXOJVKMW-UHFFFAOYSA-N 410.489 4.979 0 50 HJAA COc1cccc(-c2nn(-c3ccccc3)cc2CN(C)Cc2c(C)n[nH]c2C)c1 20782449 XEAVOPJUVHFSTL-UHFFFAOYSA-N 401.514 4.520 0 50 HJAA Cc1cc(C(=O)N2CCC[C@H]([C@H]3C[C@@H](N)CCO3)C2)sc1-c1cccc(Cl)c1 1775988881 NSXCBMSUGLKKFW-YTQUADARSA-N 418.990 4.735 0 50 HJAA Cc1cc(Br)cc([C@@H]2CCCN2C[C@@H](O)CCOCc2ccccc2)c1 1875345068 RBVMWCWSSMOSCV-VXKWHMMOSA-N 418.375 4.862 0 50 HJAA COC(=O)Nc1cccc(COC(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)c1 2325743004 OSQQKVNCTFDMKF-CSKARUKUSA-N 422.412 4.948 0 50 HJAA Cc1ccc(C)c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)c1 867238 YWWSLYJQDMXTQQ-UHFFFAOYSA-N 415.518 4.733 0 50 HJAA CSc1ccc(O[C@@H]2CCCC[C@@H]2NS(=O)(=O)c2ccc(Cl)cc2)cc1 1167809 CHVFSJQPSUUYIY-RBUKOAKNSA-N 411.976 4.730 0 50 HJAA Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=N)NC2=O)ccc1OC(C)C 1470316 BITNRXKPTDBRDQ-NDENLUEZSA-N 418.522 4.774 0 50 HJAA C[C@@H](NC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)c1ccccc1 1506619 UKTCLKVSCQPUKK-GFCCVEGCSA-N 416.428 4.968 0 50 HJAA Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3F)oc2N2CCCCC2)cc1 4143340 IPDSTPSTHDVIDQ-UHFFFAOYSA-N 400.475 4.612 0 50 HJAA CCOC(=O)c1c(-c2cccc(C)c2)csc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O 4647126 LEEADSBKBGVHNS-JKSUJKDBSA-N 413.495 4.506 0 50 HJAA CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN(CC)CC)c1ccccc1CC2 4765343 AFIYKNJKFJVVGS-UHFFFAOYSA-N 409.530 4.750 0 50 HJAA biogenic COc1ccc(-c2nn(-c3ccccc3F)cc2CNCc2ccccc2OC)cc1 11842721 FPTMOCSHUNAOJN-UHFFFAOYSA-N 417.484 4.985 0 50 HJAA CSc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)CC2CCCCC2)CC3)cc1 12055335 AZDAKDGHTSLGGF-FQEVSTJZSA-N 400.588 4.946 0 50 HJAA CN(Cc1cc[nH]n1)Cc1cc2cc3c(cc2nc1-c1ccc(Cl)cc1)OCO3 72480259 SUKQTYOUPHUMIG-UHFFFAOYSA-N 406.873 4.639 0 50 HJAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4Cc5c(c(C)nn5C(C)=O)[C@@]4(C)CC[C@H]32)C1 252693504 DLCTVKXJNPOKCT-JGQZMGLOSA-N 412.574 4.840 0 50 HJAA biogenic O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CC[C@@H](c4cccc(F)c4)C3)ccc21 729447396 ZFMSOLYTKHXIRZ-HYBUGGRVSA-N 415.464 4.910 0 50 HJAA C[C@@H]1CCCCC[C@@H]1NC(=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 1875261025 KWOAYFDJFHJAST-APWZRJJASA-N 414.575 4.737 0 50 HJAA O=C(Cc1nc2cc(-c3ccc(F)cc3)sc2c(=O)[nH]1)c1c(F)cc(F)cc1F 1875328265 IRYKVVBJYUYYHE-UHFFFAOYSA-N 418.371 4.633 0 50 HJAA NCC[C@@H]1CN(C(=O)CCc2nc3cc(C(F)(F)F)ccc3s2)c2ccccc21 2325776431 MLSRNPCHJTXJTE-CYBMUJFWSA-N 419.472 4.727 0 50 HJAA Cc1c(Br)c(O)c(Br)c(Br)c1Br 689982 UNPZKTDWJIQJJF-UHFFFAOYSA-N 423.724 4.751 0 50 HJAA CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc(Oc3ccccc3)c2)NC(=O)N1 844403 JHZLCTKIXHDGJV-QFIPXVFZSA-N 406.482 4.983 0 50 HJAA CC[C@H](Oc1ccccc1)C(=O)Nc1sc2c(c1C(=O)OC)CC[C@@H](CC)C2 996946 CJQQMHNLURMGHL-PBHICJAKSA-N 401.528 4.846 0 50 HJAA O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccc(F)cc2)oc1N1CCCC1 1052765 ISXWGLVHWAKIFD-UHFFFAOYSA-N 406.866 4.567 0 50 HJAA Cc1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 1072828 MSKZZHOMJHIKFC-UHFFFAOYSA-N 414.914 4.726 0 50 HJAA CCC(C)(C)C1CCC(NC(=O)C(=O)Nc2ccc(Br)c(C)c2)CC1 2852582 WVCUKASEQBDXRU-UHFFFAOYSA-N 409.368 4.807 0 50 HJAA O=c1c2ccccc2ncn1CCCCOc1ccc(Br)cc1Cl 3003767 SYLVOASOWJTLIF-UHFFFAOYSA-N 407.695 4.672 0 50 HJAA CC(C)(C)[C@@H]1CCc2c(sc3nc(-c4cc5ccccc5oc4=O)[nH]c(=O)c23)C1 6748591 QHLBPEPBHMMUAC-CYBMUJFWSA-N 406.507 4.909 0 50 HJAA COc1cc(-c2nc(CN(C)[C@H](C)c3nc(C)sc3C)c(C)o2)cc2c1OCO2 20167413 DRKFCQYVCYENGP-LLVKDONJSA-N 415.515 4.654 0 50 HJAA CCCN1CCN(C(=O)c2cc(-c3cc(C)ccc3C)nc3c(C)cccc23)CC1 55057218 KZLKPNDUBILDEB-UHFFFAOYSA-N 401.554 4.995 0 50 HJAA C[C@H](NCc1ccc(Oc2cnccn2)cc1)c1noc(-c2ccc(Cl)cc2)n1 170655320 JWQIIAWXYGNEJH-AWEZNQCLSA-N 407.861 4.823 0 50 HJAA COc1cc(/C=C/C(=O)O)cc(Br)c1OCc1ccc(F)cc1Cl 226336733 XFDDVGSFUSUQRJ-GORDUTHDSA-N 415.642 4.927 0 50 HJAA Cc1cccc(C)c1Oc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)O)cc1 239425849 VJKRAQBZTSCFHW-PCPGVINSSA-N 403.478 4.803 0 50 HJAA Cc1c([C@@H](C)N[C@@H](c2ccccc2)c2nc3ccccc3n2C)nnn1-c1ccccc1 482037695 WYHVGPOCGMUPNE-CJAUYULYSA-N 422.536 4.903 0 50 HJAA O=C(N[C@@H]1CC2(CCC2)Oc2ccccc21)N1CCC[C@@H]1C[C@H](O)c1ccccc1 757823505 FYPAMEXOQHTKAD-FCEUIQTBSA-N 406.526 4.731 0 50 HJAA Cc1nc([C@@H]2CCCCN2Cc2c(C)nn(-c3cccc(Cl)c3)c2Cl)no1 768963630 PAZZLHNPBLDPFI-KRWDZBQOSA-N 406.317 4.906 0 50 HJAA CN(C(=O)c1cnc(-c2ccc(Cl)s2)s1)C1CCN(c2ccncc2)CC1 2325708706 IQDHUPRYZNCNPU-UHFFFAOYSA-N 418.975 4.661 0 50 HJAA O=C(c1cnc(Oc2ccccc2)cn1)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822608 DTYFZILSIFYTEE-UHFFFAOYSA-N 409.873 4.606 0 50 HJAA O=C(Nc1ccc(Oc2cccnc2)nc1)N1CCOC[C@@H]1c1cccc(Cl)c1 2325827451 GPDWSHDCONYNJD-LJQANCHMSA-N 410.861 4.528 0 50 HJAA CCOc1cc(C(=O)NC(=S)Nc2ccc(Cl)cc2)cc(OCC)c1OCC 724616 CBZJEBMPSKOMAZ-UHFFFAOYSA-N 422.934 4.663 0 50 HJAA CC(C)c1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccccc2F)s1 1131542 NXWJSGCWCQECDS-QGZVFWFLSA-N 421.453 4.657 0 50 HJAA COc1ccc(N(C(=O)c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 1154387 XUUISNMDDNPENI-UHFFFAOYSA-N 415.898 4.693 0 50 HJAA COc1cc(C(=O)Nc2ccc3c(c2)Nc2ccccc2CC3)cc(OC)c1OC 1228638 GFMPJDRSKOVISV-UHFFFAOYSA-N 404.466 4.807 0 50 HJAA biogenic COc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc1OC 2881927 QNWUWYXZHWJENE-UHFFFAOYSA-N 409.829 4.813 0 50 HJAA CCOc1cc(CNC2CCCCC2)ccc1OCC(=O)Nc1ccc(OC)cc1 4670907 JUXDOVZCISELNE-UHFFFAOYSA-N 412.530 4.534 0 50 HJAA Cc1ccccc1C(=O)Nc1ccnn1C1CCN([C@H](C)Cc2ccccc2F)CC1 11813934 BXDYFTHUPLXURF-LJQANCHMSA-N 420.532 4.851 0 50 HJAA Cc1nc(NCc2c(C)nn(C)c2Cl)sc1-c1ccn(Cc2ccccc2)n1 12123454 UIURVOJHKANOOF-UHFFFAOYSA-N 412.950 4.671 0 50 HJAA CC[C@H](Nc1ncnc2sc(C(=O)NCc3ccncc3)c(C)c12)c1cccs1 12149202 WRLHZULEOHOHRX-HNNXBMFYSA-N 423.567 4.949 0 50 HJAA CCOc1ccc(CN(C)[C@H](c2ccccc2)c2nnnn2-c2ccccc2C)cc1 22077882 GPJGFSGAJGGGBA-XMMPIXPASA-N 413.525 4.591 0 50 HJAA C[S@](=O)Cc1cc(NC(=O)[C@H]2C[C@@H]2c2c(F)cccc2Cl)ccc1Cl 225408520 DGISDWAOSGVDAQ-IZEVZFMRSA-N 400.302 4.753 0 50 HJAA O=C(NC[C@@H]1[C@@H]2Cc3ccccc3[C@@H]12)N1CCC(c2nc3ccccc3s2)CC1 426538586 JRHCJBYPWHSUFZ-NNMXDRDESA-N 403.551 4.771 0 50 HJAA Cc1cc(C(=O)N([C@H]2CCOC(C)(C)C2)[C@@H](C)c2ccccc2)c2c(C)nn(C)c2n1 888105602 YUAQWEPOJUZPQW-ICSRJNTNSA-N 420.557 4.746 0 50 HJAA Cc1ccc(S(=O)(=O)[N@]2[C@H](C(=O)c3ccccc3)[C@@H]2c2ccccc2Cl)cc1 1857795459 FMGFBRMSSVEZEI-HFMPRLQTSA-N 411.910 4.646 0 50 HJAA COCCCC[C@@H](NC(=O)Nc1cnn(Cc2ccc(F)cc2)c1)c1ccccc1 1875336694 KKXQQCLVTNKSHA-JOCHJYFZSA-N 410.493 4.750 0 50 HJAA O=C(NCc1ccccc1)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N1[C@H]2CC1CCCCC1 2356143481 JJFSIOXUDABJGL-SBFWRKJZSA-N 423.601 4.568 0 50 HJAA CCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cc(C)nc4cc(F)ccc34)C2)[C@@H]2CCCCN12 2356155041 VGLNYUMIWHHZPJ-VBVDBJQASA-N 409.549 4.797 0 50 HJAA Fc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2cccc(F)c2)cc1 635835 XRTBKCWHMCZXPD-XZOQPEGZSA-N 414.415 4.769 0 50 HJAA Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)/C=C/c3ccc(F)cc3)cc2)cc1 1112903 KYXKQMWRIRURFQ-GIDUJCDVSA-N 410.470 4.587 0 50 HJAA C[C@@H](OC(C)(C)C)[C@@H](C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 2389704 VIUVLZHFMIFLHU-VFNWGFHPSA-N 411.498 4.524 0 50 HJAA biogenic O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2ccccc2F)N1Cc1ccccc1 2861556 AVPOCVOCZNEIQI-NRFANRHFSA-N 403.384 4.817 0 50 HJAA CCCOc1ccccc1C1C(C(=O)OC)=CN(c2cccc(C)c2)C=C1C(=O)OC 2881177 AZFZIPFSLARACE-UHFFFAOYSA-N 421.493 4.501 0 50 HJAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(O)c(OC)c1)Nc1ccccc1-2 2918761 SOKGVCXCXKZFRN-LJQANCHMSA-N 410.499 4.648 0 50 HJAA Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)o2)c(C)c1 3635936 TWFUCJXHNGJPOF-UHFFFAOYSA-N 418.316 4.847 0 50 HJAA O=C(Nc1ccc(Oc2ccccc2F)cc1)C1CCN(C(=O)[C@@H]2CC23CCC3)CC1 12199494 GWTMPSPEPWOWBS-FQEVSTJZSA-N 422.500 4.985 0 50 HJAA COc1ccc(-c2nc(CN(C)[C@H](C)c3ccc4c(c3)OCCO4)c(C)o2)cc1OC 12199759 ZWHSCZUSQVQZOJ-OAHLLOKOSA-N 424.497 4.631 0 50 HJAA Cc1cc(C)n(-c2cccc(CN[C@H](C)c3cnn(-c4cccc(F)c4)c3C)c2)n1 14957424 YFEVLPGZIFHNAE-GOSISDBHSA-N 403.505 4.973 0 50 HJAA Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@H]3C)cc2)cc1 17091210 ZQSZFLPEKLCYPA-CALCHBBNSA-N 417.600 4.756 0 50 HJAA CC(C)(C)c1ccc(C(=O)N[C@H](NCc2ccco2)C(Cl)(Cl)Cl)cc1 19535189 XVRVKWGIJKLMMH-INIZCTEOSA-N 403.737 4.793 0 50 HJAA CCOC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1CN[C@@H](C)c1ccco1 20363193 DQTIAQGUPGNURV-HNNXBMFYSA-N 422.510 4.616 0 50 HJAA Cc1cccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c1 20408326 QPDPYKLLPVJLSA-UHFFFAOYSA-N 423.563 4.555 0 50 HJAA O=C(NC[C@@H](c1ccc(Cl)cc1)N1CCCC1)c1cc(-c2cccs2)on1 32622925 LPZUHHSKODBMAE-KRWDZBQOSA-N 401.919 4.623 0 50 HJAA CCn1cc(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)c(C)n1 118921978 KQSUPNWTORYXDA-QHLKVLJJSA-N 412.618 4.969 0 50 HJAA COc1cccc(Nc2ccccc2C(=O)N2CCO[C@@H](c3ccc(F)c(F)c3)C2)c1 170633587 HRTDONNFLCKMJE-HSZRJFAPSA-N 424.447 4.931 0 50 HJAA O=C(N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc(O)nc2ccccc12 252508087 XCHVFKITEIMQPQ-JOCHJYFZSA-N 408.461 4.531 0 50 HJAA CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(Cl)C4=C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 253499889 QQEHDZXXCDSAFE-RXTPEPJPSA-N 406.950 4.544 0 50 HJAA biogenic CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(Cl)cc2Cl)CC(=O)N1 1082716 GMTQLHATEATGKL-QGZVFWFLSA-N 404.293 4.657 0 50 HJAA CCOC(=O)c1c(C(=O)OCC)c2c3ccccc3ccn2c1C(=O)c1ccccc1 1100694 FNCAOKYHFMEZPI-UHFFFAOYSA-N 415.445 4.677 0 50 HJAA O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(Br)cc1 1137922 JVRGOZNQRWPKNK-UHFFFAOYSA-N 401.304 4.764 0 50 HJAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cccc(C(F)(F)F)c1 1179786 CIQBXXBELFUIGP-UHFFFAOYSA-N 404.413 4.994 0 50 HJAA Cc1ccc(C(=O)[C@H](OC(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc2)cc1C 4913819 RQOYJNFMCYBBQU-RUZDIDTESA-N 411.457 4.926 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN(C)C2CCN(C)CC2)cc1F 11879966 TYBOYMFGJQTLMO-UHFFFAOYSA-N 422.548 4.521 0 50 HJAA CCCC(=O)N1CCC(n2c(-c3ccc(OC)c(OC)c3)nc3ccccc32)CC1 12151410 GYNZWIKNPXRXIF-UHFFFAOYSA-N 407.514 4.684 0 50 HJAA COCCN(Cc1cc(C)c(O)c(C)c1)CC1CCN(Cc2ccccc2F)CC1 12430070 ZVSGFFMMPOMXQG-UHFFFAOYSA-N 414.565 4.509 0 50 HJAA COc1cccc(-c2nc(CN3CCC(OCc4ccccc4)CC3)c(C)o2)c1OC 12704750 HIBYENCXFIFVIG-UHFFFAOYSA-N 422.525 4.848 0 50 HJAA C[C@@H]1CCc2c(sc3nc(S)n(-c4cc(Cl)c(O)c(Cl)c4)c(=O)c23)C1 17089500 XIOSJCCYWGFQAB-SSDOTTSWSA-N 413.351 4.873 0 50 HJAA CC(CNC(=O)N1CCC[C@@H]2[C@@H]1[C@@H]2C(F)(F)F)(c1ccccc1)c1ccccc1 1875259063 SYIZICVAWQXHNJ-XUVXKRRUSA-N 402.460 4.975 0 50 HJAA C[C@@]1(CNc2nccc3c(Br)cncc23)CCN(Cc2ccccc2)C1 1875326628 QVVNRIXPWMLPEJ-NRFANRHFSA-N 411.347 4.716 0 50 HJAA CSCCc1nc([C@@H]2CC(c3ccccc3F)=NO2)n(-c2ccc(C)c(C)c2)n1 1875348451 QYZCQXZEJOHKPN-FQEVSTJZSA-N 410.518 4.794 0 50 HJAA CN(CC(=O)NCCc1cccc(Cl)c1)[C@H](c1ccccc1)c1ccc(F)cc1 2325725404 GNKYHACSYCNGSD-XMMPIXPASA-N 410.920 4.859 0 50 HJAA Cc1csc2c(N3CCC4(CC3)C[C@@H]4c3nnc(-c4cccc(F)c4)o3)ncnc12 2325741919 PIVOYKXIZFALKY-MRXNPFEDSA-N 421.501 4.963 0 50 HJAA C[C@](O)(CNC(=O)Nc1ccc(OCc2cccnc2)c(Cl)c1)C1CCCCC1 2325742987 KBYOSEGDACWTQL-QFIPXVFZSA-N 417.937 4.767 0 50 HJAA Cc1cc(C)c2c(C(=O)N[C@@H](C(=O)O)c3ccc(F)c(F)c3)cc(C3CC3)nc2c1 2325877374 PTSFYLYCMIEURS-OAQYLSRUSA-N 410.420 4.563 0 50 HJAA Cc1ccccc1CSc1nnc(NC(=O)[C@@H](C)Oc2ccccc2F)s1 1051335 PBOLKVIDUPVMCB-CYBMUJFWSA-N 403.504 4.684 0 50 HJAA CC(C)c1ccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 1138112 NGAYLLCNJPDCJF-UHFFFAOYSA-N 415.342 4.522 0 50 HJAA O=C(Nc1cc(Cl)c(O)c(Cl)c1)c1ccccc1I 1145121 BBKCMDPQSWNNAU-UHFFFAOYSA-N 408.022 4.556 0 50 HJAA Cc1ncoc1C(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(Oc2ccccc2F)cc1 11663023 MUDCFFRHSNVEJM-LJQANCHMSA-N 423.444 4.548 0 50 HJAA Cc1cc(C)n(-c2cccc(CN(C)CC3CCN(Cc4ccc(C)o4)CC3)c2)n1 12387111 MVNWQRIRYQGVTI-UHFFFAOYSA-N 406.574 4.735 0 50 HJAA COc1cccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 19841152 ZMGNVVUFDUOJQI-UHFFFAOYSA-N 417.578 4.799 0 50 HJAA aggregator CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2nc3ccccc3s2)CC1 20209549 SAJSPOFYMMGGSW-UHFFFAOYSA-N 424.566 4.911 0 50 HJAA Cc1ccccc1Cn1ccc(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)n1 20616904 QNHUHSBCGUPNOY-UHFFFAOYSA-N 416.481 4.676 0 50 HJAA CCOc1ccc2nc(S[C@@H]3CC(=O)N(c4ccc(C)cc4C)C3=O)sc2c1 95393633 ZWBSISUIUUZIKQ-GOSISDBHSA-N 412.536 4.736 0 50 HJAA O=C(c1cccc(Cl)c1)N1CCCN(Cc2csc(Br)c2)CC1 170593016 KDGRKVOSIVTMIZ-UHFFFAOYSA-N 413.768 4.512 0 50 HJAA Cc1ccc(C2=NN3[C@H](c4ccc(Br)cc4)Oc4ccccc4[C@H]3C2)cc1 239433452 XSGYHOUEGCHLDK-GGAORHGYSA-N 419.322 6.000 0 50 HJAA COc1cccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cccc(OC)c2OC)c1 248256096 SJKKQECZBQOZOQ-OFVILXPXSA-N 416.477 4.955 0 50 HJAA Cc1ccc(N2C(=O)CC[C@H](c3nc([C@@H]4CCOC4)no3)[C@H]2c2cccs2)cc1 328594571 VBQDHUWVVSGAQD-SYNHAJSKSA-N 409.511 4.595 0 50 HJAA Cn1c(S[C@@H](c2ccc(Cl)cc2)C2CCOCC2)nc2ccsc2c1=O 408516091 NABCGFVYSACARD-INIZCTEOSA-N 406.960 4.908 0 50 HJAA Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)N1CC2(CCC2)[C@H]1c1ccccc1 432820484 ILYSIZDMCFWEIP-JOCHJYFZSA-N 403.526 4.990 0 50 HJAA Cc1ccc(NC(=O)N2CC[C@H](COCc3ccccc3)C2)c(Br)c1 437647450 RGMURMZOMKQBGN-KRWDZBQOSA-N 403.320 4.828 0 50 HJAA O=S(=O)(NC(c1ccccc1)c1ccccc1)c1ccc(Br)cc1 994322 GVWITSQPJIXWMJ-UHFFFAOYSA-N 402.313 4.517 0 50 HJAA CC(=O)Nc1ccccc1NC(=O)COc1ccc2ccccc2c1Br 1124113 ZWNGEMRQBKXTFU-UHFFFAOYSA-N 413.271 4.578 0 50 HJAA CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(C)c(C)c4)cc3n2)cc1 1166583 AFGQGZBMGBDRQI-UHFFFAOYSA-N 400.482 4.997 0 50 HJAA COc1ccc(NC(=O)COc2ccc(Br)cc2Cl)cc1Cl 1184935 ULISHDXXKIBLKS-UHFFFAOYSA-N 405.075 4.782 0 50 HJAA COc1cc(CN[C@H]2CCCC[C@H]2C)cc(I)c1OC(C)C 4810274 XUEKKNSCRCBAOL-CJNGLKHVSA-N 417.331 4.755 0 50 HJAA Cc1cc(O[C@@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCC2)ccc1Cl 4842206 SULAVGUDWCRXAZ-INIZCTEOSA-N 400.906 4.681 0 50 HJAA COc1cccc(NC(=O)Nc2nnc(CSCc3ccccc3F)s2)c1 5102460 PXOKZJLOSJBHHW-UHFFFAOYSA-N 404.492 4.763 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCCC[C@H]2CCCO)c(F)c1 12597174 BMPMYCDPVPJVGR-FQEVSTJZSA-N 423.532 4.814 0 50 HJAA Cn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccc(Cl)c(Cl)c1 17088764 BZHPGAVAMHPZLE-UHFFFAOYSA-N 411.289 4.659 0 50 HJAA O=C(c1ccc(-c2ccccc2)cc1)[C@H]1CCCN(C(=O)c2ccc3[nH]cnc3c2)C1 19743365 MBKZUYJTIRSJPC-QFIPXVFZSA-N 409.489 4.965 0 50 HJAA O=C(O)c1ccccc1-c1ccc(C(=O)N2CCC[C@@H](c3ccccc3)CC2)cn1 67673120 WYBZSALMYPKMNI-LJQANCHMSA-N 400.478 4.857 0 50 HJAA O=C(Nc1cccc(Br)c1)[C@@H]1[C@H]2CC[C@H]3[C@@H](CC[C@H]21)C3(Cl)Cl 239433781 YLNAXLXLRCUAOJ-OYQDBORRSA-N 403.147 5.244 0 50 HJAA O=C(c1sc2cc(C(F)(F)F)ccc2c1Cl)N1CCC[C@H](c2cnn[nH]2)C1 1857530448 TVEGFLRCBFCIKC-VIFPVBQESA-N 414.840 4.711 0 50 HJAA Cc1ccc(C(C)C)c(OCc2nnc3c4cnn(Cc5ccccc5)c4ncn23)c1 1000824 GTMMUIFOEMMCAE-UHFFFAOYSA-N 412.497 4.533 0 50 HJAA O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1ccccc1Cl 2251957 KKDPQVBCJHHMAN-UHFFFAOYSA-N 423.881 4.981 0 50 HJAA CCCCc1cc(=O)oc2cc(OCC(=O)OCc3ccccc3)c(Cl)cc12 2902312 XZOAIKALLCPZQX-UHFFFAOYSA-N 400.858 4.911 0 50 HJAA CCCCCC(=O)N[C@@H](NC(=S)Nc1cccc(C)c1)C(Cl)(Cl)Cl 2905402 OSLLKXQHHNLHBY-AWEZNQCLSA-N 410.798 4.674 0 50 HJAA CCN(CC)CCS[C@H](C(=O)OCc1ccc(OC)c(OC)c1)c1ccccc1 4578865 YFDAFMIHQVLXQC-QFIPXVFZSA-N 417.571 4.563 0 50 HJAA COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)Cc1cccs1 5035325 CMKPYSJPUPDMPO-UHFFFAOYSA-N 406.463 4.936 0 50 HJAA Cc1cccnc1-c1cccc2c1O[C@H](CNC(=O)c1ccc(OC(C)C)cc1)C2 11790319 OKRLFVSPLMWMRO-NRFANRHFSA-N 402.494 4.578 0 50 HJAA CCOc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@H]1c1c(Cl)cccc1Cl 16192420 DRNFPOANEUNMKE-GOSISDBHSA-N 420.296 4.659 0 50 HJAA Cc1ccc(Cl)cc1NC(=O)c1cccc(N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)c1 17969981 UFMTTYUTEDDWDA-BKTGTZMESA-N 410.901 4.826 0 50 HJAA CN1c2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)ccc2C(=O)N2CCCCC[C@H]21 169766100 OCYHUZQQQDWPJW-IBGZPJMESA-N 417.431 4.750 0 50 HJAA C[C@H](CCC(=O)NCCO)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 253614907 HENFUZBSUMHZKR-QWOBARJUSA-N 419.650 4.531 0 50 HJAA COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(-c2ccccc2)cc1 392926153 IIOWADWOTKUXNR-UHFFFAOYSA-N 418.312 4.926 0 50 HJAA COc1ccccc1[C@@]1(C)C[C@@H]1NC(=O)c1cc(-c2ccncc2)nc2ccccc12 741606289 SJDQKOUBBUFTHC-AZGAKELHSA-N 409.489 4.765 0 50 HJAA COc1cc2c(cc1OC)-c1nnc(-c3ccc(Br)cc3)n1C(C)(C)C2 816637 SKADITUKTVFDHO-UHFFFAOYSA-N 414.303 4.683 0 50 HJAA COC(=O)Cc1c(C)c2c(OCc3cccc(C(F)(F)F)c3)cc(C)cc2oc1=O 1050204 PDAFOUXBETWYPI-UHFFFAOYSA-N 420.383 4.723 0 50 HJAA C[C@H](C(=O)c1ccc(Cl)cc1)[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21 1064589 ONXLJFSRGCHBIJ-GYCJOSAFSA-N 405.881 4.593 0 50 HJAA Cc1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c4ccccc34)CC2)c(C)c1 1075323 MMOGVYDTEFPNCT-UHFFFAOYSA-N 414.958 4.621 0 50 HJAA CN(Cc1ccccc1)C(=S)NC(=O)c1ccc(C(C)(C)C)c(Br)c1 1121054 GICYTXBTASKIPZ-UHFFFAOYSA-N 419.388 4.893 0 50 HJAA COc1ccccc1-n1c(SCCOc2ccccc2)nc2ccccc2c1=O 1831284 WQQHGFOPTKVFSQ-UHFFFAOYSA-N 404.491 4.565 0 50 HJAA Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1ccc2c(c1)OCO2 2760881 BNOAEEDFKCTDJJ-UHFFFAOYSA-N 418.280 4.836 0 50 HJAA COC(=O)Nc1ccc2c(c1)N(C(=O)[C@H](C)N1CCCCC1)c1ccccc1CC2 5020532 HWCPUNDHQJXCBF-KRWDZBQOSA-N 407.514 4.503 0 50 HJAA CCN(Cc1ccccc1)C(=O)c1cc(COc2ccc(Cl)cc2OC)on1 11717435 QYWMYGWOHCFQLX-UHFFFAOYSA-N 400.862 4.578 0 50 HJAA COC[C@@H]1CCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)C1 14981444 JRLGAPDENYJNGM-HXUWFJFHSA-N 401.510 4.813 0 50 HJAA FC(F)(F)c1ccc(-c2noc(CN3CCCN(C4CCCCC4)CC3)n2)cc1 20293936 FNKYERNLGOIMAI-UHFFFAOYSA-N 408.468 4.596 0 50 HJAA O=C(Nc1ccccc1)c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 22340582 OBOWVZHIPFPILC-UHFFFAOYSA-N 406.310 4.887 0 50 HJAA CC(C)(C)c1ccc(OC(=O)c2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2)cc1 95396976 GNLCHJHSIYMFMX-SFTDATJTSA-N 405.494 4.883 0 50 HJAA CSc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ncoc2C)cc1 95510959 ZUVPHOOQJHXGIO-JOCHJYFZSA-N 403.507 4.974 0 50 HJAA CCCn1cc([C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21 100916220 DZWLPUZPIZAJSA-KRWDZBQOSA-N 411.299 4.861 0 50 HJAA Cc1ccc(NC2(C(=O)NC[C@@H](c3cccnc3)N3CCCCC3)CCCCC2)cc1 1506423120 CMMOCGOGFSBUOS-DEOSSOPVSA-N 420.601 4.848 0 50 HJAA O=C(Nc1nc(-c2ccc(F)cc2)ns1)c1cc(Br)cc(F)c1F 1875315846 JXPYPQPJQHZEQD-UHFFFAOYSA-N 414.206 4.637 0 50 HJAA Fc1cccc(-c2nnc([C@H]3CC34CCN(c3ncnc5ccc(F)cc35)CC4)o2)c1 2325726476 IWRBYFDQZYZLMA-GOSISDBHSA-N 419.435 4.732 0 50 HJAA O=C(Nc1cnn(CC2CCC2)c1)NC1(c2cc(Cl)cc(Br)c2)CC1 2325827328 BXBRHUAERQDFDT-UHFFFAOYSA-N 423.742 4.910 0 50 HJAA COc1ccc(C2(CNC(=O)c3ccc(Br)cc3)CCCC2)cc1OC 667953 ZEEVGKOQRMKZBB-UHFFFAOYSA-N 418.331 4.708 0 50 HJAA O=C(Cc1ccc(F)cc1)OCc1ccc(COC(=O)Cc2ccc(F)cc2)cc1 1050528 RTJTYJPQNVFWMP-UHFFFAOYSA-N 410.416 4.537 0 50 HJAA CC[C@H](C)[C@@H](NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)C(=O)OC 1234046 BJFOGQBTVRPTEZ-OXJNMPFZSA-N 411.608 4.923 0 50 HJAA CCOC(=O)c1cc(C(=O)c2ccc(F)cc2)n2cnc(-c3ccccc3OC)cc12 2529459 NAJBRSYJDUPZTP-UHFFFAOYSA-N 418.424 4.557 0 50 HJAA Cc1ccc(OCCSCc2nnc(NC(=O)Nc3ccccc3F)s2)cc1 2824362 KGQWTESICGUXLR-UHFFFAOYSA-N 418.519 4.942 0 50 HJAA C/C=C/c1ccc(OCCOCCOc2ccc(Br)cc2)c(OC)c1 2987029 NFBQMZFBUWDLTJ-ONEGZZNKSA-N 407.304 4.965 0 50 HJAA CCN1CCN(c2ccc(NC(=O)c3cc4ccccc4cc3OC)cc2Cl)CC1 4677686 WZLUFQOZZNXGLR-UHFFFAOYSA-N 423.944 4.896 0 50 HJAA CC(=O)c1ccc(NC(=O)COc2ccccc2C(=O)NC2CCCCCCC2)cc1 4845432 UERCVNFSSVAUQL-UHFFFAOYSA-N 422.525 4.749 0 50 HJAA COc1ccc2cc(C(=O)[C@@H]3CCCN(C(=O)c4sc(C)nc4C)C3)ccc2c1 11759756 BCMFRYOYWDYQBJ-LJQANCHMSA-N 408.523 4.657 0 50 HJAA COc1ccccc1CCC(=O)N[C@@H]1CCCc2c1cnn2-c1cc(C)cc(C)c1 12588644 CYPGZGGZYBDIMN-JOCHJYFZSA-N 403.526 4.624 0 50 HJAA COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ccccc2Cl)CC1 14980847 AHSVAGGQKRUGRR-UHFFFAOYSA-N 424.932 4.635 0 50 HJAA COCCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(C)s3)nc21 20605586 DSZYYSWIZONTAV-UHFFFAOYSA-N 415.462 4.546 0 50 HJAA Cc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cccc3nccnc23)n1 20999907 ZPWGMJZPVBFTHL-SANMLTNESA-N 405.505 4.962 0 50 HJAA O=C1C[C@@H](N(Cc2ccccc2)Cc2ccccc2)C(=O)N1c1ccc(Cl)cc1 107674252 KSSWBZKZGMWPFQ-JOCHJYFZSA-N 404.897 4.674 0 50 HJAA O=C(c1csc(-c2cccs2)n1)N1CCC[C@H](Cn2cnc3ccccc32)C1 170599112 ACKILHVQLBGBMZ-HNNXBMFYSA-N 408.552 4.774 0 50 HJAA C[C@@H](c1nnc(-c2ccccc2F)s1)N1CCN(c2cc(F)ccc2F)CC1 170599943 YERXQXYSGZBHTA-ZDUSSCGKSA-N 404.461 4.506 0 50 HJAA CC[C@@H](C(=O)NCc1ccccc1Cn1cccn1)c1ccc(Br)cc1 1351972829 NLVMYNSGDHJLTC-HXUWFJFHSA-N 412.331 4.504 0 50 HJAA O=C(Nc1ccccc1Oc1ccc(Cl)cc1)N1CCn2c(CC3CC3)nnc2C1 1776004631 NGUOPJSLLDKDRS-UHFFFAOYSA-N 423.904 4.724 0 50 HJAA COC(=O)c1cc(NC(=O)c2cc(-c3c[nH]c4nccc-4c3)ccn2)cc2ccccc12 1875342290 JIVYPPMPINXXBQ-UHFFFAOYSA-N 422.444 4.769 0 50 HJAA O=C(NCc1cc(-c2ccc3ccccc3c2)on1)c1cc(-c2ccc(O)cc2)[nH]n1 1875353540 XAXMXCDPEOFSOC-UHFFFAOYSA-N 410.433 4.521 0 50 HJAA O=C(Nc1ccc(Cl)cc1)c1cc(Br)cc(Br)c1O 762947 YVVILFKWXBZXAA-UHFFFAOYSA-N 405.473 4.823 0 50 HJAA COc1ccccc1N1CCN(C(=O)c2sc3cc(C)ccc3c2Cl)CC1 995735 CJCKRLVKVCUTSQ-UHFFFAOYSA-N 400.931 4.834 0 50 HJAA CC(=O)Nc1ccc2[nH]c(-c3ccc(-c4nc5ccc(NC(C)=O)cc5[nH]4)cc3)nc2c1 1324163 UDCVWKKKHBTWIJ-UHFFFAOYSA-N 424.464 4.690 0 50 HJAA COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc2c(c1)oc1ccccc12 4998703 DKNHRMSUZGNEEC-UHFFFAOYSA-N 406.463 4.730 0 50 HJAA O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1C12CC3CC(CC(C3)C1)C2 5091180 LPFANHDQIVJQML-ZYOQFNSSSA-N 409.529 4.847 0 50 HJAA COC(=O)c1c(NC(=S)N2c3ccccc3C[C@H]2C)sc2c1CC[C@H](C)C2 5986498 MNFBQWVXAGLTSH-QWHCGFSZSA-N 400.569 4.808 0 50 HJAA CCCn1c(SCc2csc(-c3ccc4c(c3)OCO4)n2)nnc1C1CC1 6400358 CYJDAENQGOSYMQ-UHFFFAOYSA-N 400.529 4.710 0 50 HJAA COc1ccc(NC(=O)CSc2nnc(-c3csc(C)c3)n2C(C)C)cc1 8301422 XKIDOMYLPKKMTF-UHFFFAOYSA-N 402.545 4.635 0 50 HJAA Cc1c(C)n(Cc2cccnc2)c2ncn3nc(-c4ccc5ccccc5c4O)nc3c12 9305911 RHNRPYIUANWOKD-UHFFFAOYSA-N 420.476 4.665 0 50 HJAA COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3cccc(C)n3)C2)cc1Cl 12303353 KOWPFFHQVSGCHN-QGZVFWFLSA-N 401.938 4.683 0 50 HJAA COc1cc(Cl)c(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC 15010555 SPHVSWLOECAFJD-IUXPMGMMSA-N 407.850 4.733 0 50 HJAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@](O)([C@H](C)OC(C)=O)[C@@]4(C)CC[C@H]32)C1 39942638 RHKDPTWPOLFLCS-ZBTZNVPRSA-N 418.574 4.564 0 50 HJAA FC(F)(F)c1cccc(N2CCN(Cc3nc(-c4cccc(Cl)c4)no3)CC2)c1 55270506 PMTCJYLWGITONT-UHFFFAOYSA-N 422.838 4.731 0 50 HJAA COC(=O)Cc1ccc2nc(CSc3ncc(C(F)(F)F)cc3Cl)oc2c1 263639879 MWRMFTIDZAUKPQ-UHFFFAOYSA-N 416.808 4.903 0 50 HJAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3C[C@@H](C)[C@@H](C)C3)c12 435953377 MEIIQKLUCHHQCD-TXEJJXNPSA-N 403.404 4.945 0 50 HJAA O=C(N[C@@H]1CCC[C@H]1c1ccc(C(F)(F)F)cc1)[C@@H]1CCCN1C(=O)C1CCCC1 1875338798 MHCDKJCLCVGPAU-ZCNNSNEGSA-N 422.491 4.639 0 50 HJAA COc1ccccc1Oc1ccc(NC(=O)CCn2c(C)nc3ccccc32)cn1 1940195425 BVCTXWPALBOLFD-UHFFFAOYSA-N 402.454 4.569 0 50 HJAA Cc1nc2ccccn2c1C(=O)OCc1cn(-c2ccccc2)nc1-c1ccccc1 2325868998 VBBZWVJRVBBRDR-UHFFFAOYSA-N 408.461 4.852 0 50 HJAA Fc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2cccs2)N2NC=NC2=N3)cc1 632227 HONMPFMPCHIUPH-LEWJYISDSA-N 402.454 4.691 0 50 HJAA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(Oc3ccccc3)c2)NC(=O)N1 861384 ZFBQSRJJAGHQGV-HSZRJFAPSA-N 414.461 4.850 0 50 HJAA O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccc(OC(F)(F)Cl)cc1 1069748 BTGVCLFBSCEMGE-UHFFFAOYSA-N 402.784 4.607 0 50 HJAA Cc1ccc(C(=O)Nc2c(C(=O)Nc3cccc(C)c3)cnn2-c2ccccc2)cc1 1209809 ZWYWKLAHDFICJY-UHFFFAOYSA-N 410.477 4.994 0 50 HJAA O=C(CSc1nnc(-c2ccncc2)o1)Nc1cc(C(F)(F)F)ccc1Cl 2884530 BANRFKUJQXXTLI-UHFFFAOYSA-N 414.796 4.535 0 50 HJAA Cc1cc(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)no1 4195563 WZXRSGMXJJLRNL-UHFFFAOYSA-N 412.393 4.563 0 50 HJAA aggregator CCc1ccc(O[C@H](C)C(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)cc1 6791723 AWQMTALBKUSJAN-UONOGXRCSA-N 401.528 4.628 0 50 HJAA COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 8444946 YZGSTEFWUADWRR-ZIAGYGMSSA-N 421.902 4.685 0 50 HJAA CC[C@H](NC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)c1ccncc1 11667843 JLQAITWHOQGZIK-IBGZPJMESA-N 424.932 4.788 0 50 HJAA COc1ccccc1C(=O)[C@@H]1CCCN(C(=O)c2csc(-c3cccs3)n2)C1 11719488 HWFWCNQCOAJPNR-CQSZACIVSA-N 412.536 4.615 0 50 HJAA CCC(=O)N(Cc1ccncc1)Cc1ccc(OC)c(OCc2ccccc2F)c1 11786110 SCOOYJNDIQYHNL-UHFFFAOYSA-N 408.473 4.747 0 50 HJAA O=C(c1cccs1)N(Cc1ccc(OCCc2ccccn2)cc1)C[C@@H]1CCCO1 12152965 GQPKTCXPVKQJAM-QFIPXVFZSA-N 422.550 4.586 0 50 HJAA Cc1c(CN2CCC(O)(Cc3cc(-c4ccccc4)no3)CC2)[nH]c2ccc(F)cc12 12575960 ZFYNHACDEOKSKY-UHFFFAOYSA-N 419.500 4.840 0 50 HJAA O=C(NCc1ccncc1)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)C12CCCCC2 20736985 RHJOUYMNSBQYTA-QHCPKHFHSA-N 417.553 4.583 0 50 HJAA Oc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cccc3nccnc23)c1 20785377 HVHZMWPNICPLRG-SANMLTNESA-N 406.489 4.964 0 50 HJAA COc1ccc(F)c(CN2CCOc3ccc([C@H](O)Cc4ccccc4)cc3C2)c1 55107883 AAQQEJNOBFFCKJ-XMMPIXPASA-N 407.485 4.505 0 50 HJAA O=C(c1cnn2ccccc12)N1CCC[C@@H](CCc2cccc(C(F)(F)F)c2)C1 71745577 YSQINVQMNRLDHC-KRWDZBQOSA-N 401.432 4.838 0 50 HJAA Clc1ccccc1-n1c(SCCCO[C@H]2CCCCO2)nnc1N1CCCC1 170595588 ARNVHSCXOLKTNH-SFHVURJKSA-N 422.982 4.546 0 50 HJAA CC[C@@H]1CCCCN1C(=O)c1cnn2c1N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 239274663 ANJIEHUTLWTBGC-NXHRZFHOSA-N 406.452 4.948 0 50 HJAA O=C(Nc1cc([C@H]2CCCOC2)[nH]n1)c1ccc2noc(-c3ccc(F)cc3)c2c1 473421364 MKTWFYXJCDTRAQ-HNNXBMFYSA-N 406.417 4.503 0 50 HJAA COc1ccccc1[C@]1(C)C[C@@H]1NC(=O)c1cc(-c2ccncc2)nc2ccccc12 741606285 SJDQKOUBBUFTHC-AHWVRZQESA-N 409.489 4.765 0 50 HJAA CCN(C)C(=O)c1cccc(NC(=O)NCc2ccccc2COc2ccccc2)c1 1875257980 FRTAXWRDGZDCFF-UHFFFAOYSA-N 417.509 4.679 0 50 HJAA C[C@@H]([C@@H](C)NC(=O)c1ccc(Oc2ccc(C(C)(C)C)cc2)c(F)c1)n1cncn1 2325735970 PSLYXRKZYJQPLO-CVEARBPZSA-N 410.493 4.887 0 50 HJAA CCc1c(C)sc2nc(SCCC(C)(C)O)n(-c3cccc(C)c3)c(=O)c12 2325853453 PZYHKHAGSJRQRU-UHFFFAOYSA-N 402.585 4.880 0 50 HJAA COc1cccc2c1C1(CCN(C(=O)c3c(F)ccc(C)c3Cl)CC1)OCC2 2356143791 WWDYDEDPYOXAAW-UHFFFAOYSA-N 403.881 4.500 0 50 HJAA COc1cc(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)cc(OC)c1OC 629557 DRVIKYTZILDXIS-UHFFFAOYSA-N 417.465 4.588 0 50 HJAA COc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)ccc1OCC(=O)O 850306 CQOBLMRYNHQZSW-UHFFFAOYSA-N 400.434 4.883 0 50 HJAA CCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1 1182490 GIWDSOWNWYBJAL-UHFFFAOYSA-N 404.491 4.657 0 50 HJAA O=S(=O)(c1ccccc1)c1nc(-c2ccccc2F)oc1N1CCCCCC1 1422144 VEPAKOBPQHOOJI-UHFFFAOYSA-N 400.475 4.694 0 50 HJAA COc1cc(C)ccc1OCc1cc(C(=O)N[C@H](C)c2ccc(Cl)cc2)no1 11764702 HAICRTQVPMMNKX-CQSZACIVSA-N 400.862 4.715 0 50 HJAA c1ccc(-c2cnc(-c3ccncc3)nc2[C@H]2CCCN([C@@H]3CCSC3)C2)cc1 11786480 IMFWWHSWTULOTP-LEWJYISDSA-N 402.567 4.891 0 50 HJAA Cc1ccccc1CCN1CCC(CN(C(=O)c2ccncc2)C2CCCC2)CC1 12074961 KPHIMYYBJTWSQH-UHFFFAOYSA-N 405.586 4.730 0 50 HJAA COC[C@H](C)Oc1cccc(CN(Cc2ccncc2)C(=O)c2ccc(C)cc2)c1 12248112 BNOMWHWFMFSPBE-FQEVSTJZSA-N 404.510 4.646 0 50 HJAA O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3cc4ccccc4[nH]3)N3CCC[C@@]123 12386327 LJOCCTXDGVBODS-OEOAZWSVSA-N 405.929 4.759 0 50 HJAA CN(Cc1c[nH]nc1-c1cccc(F)c1)C[C@@H]1CCCN(CCc2ccc(F)cc2)C1 20205455 RJCGXRRJUWUPCH-FQEVSTJZSA-N 424.539 4.741 0 50 HJAA Cc1cc(NC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)n(-c2ccccc2F)n1 20617073 KIILYQISSNHLOZ-UHFFFAOYSA-N 423.395 4.539 0 50 HJAA Cc1ccc2nc(-c3cn[nH]c3)c(C)c(C(=O)N(Cc3ncccc3C)C(C)C)c2c1 67843135 GKVKNGIVEGNRJI-UHFFFAOYSA-N 413.525 4.996 0 50 HJAA O=c1c2cnc3nc(C4CCCCC4)nn3c2ccn1-c1cccc(Cl)c1Cl 71376239 DBWOWMMAQAXBHP-UHFFFAOYSA-N 414.296 4.783 0 50 HJAA CC(C)(C)OC(=O)N[C@@H]1CCC[C@H](NC(=O)c2c(F)cc(C(F)(F)F)cc2F)C1 253419558 PLLVHUDTIZZOFO-NWDGAFQWSA-N 422.394 4.549 0 50 HJAA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]3CC[C@]2(OC(C)=O)C(C)=O)C1 253612344 JLYQTAVPLWZAFP-XWERMIHBSA-N 416.558 4.772 0 50 HJAA 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]3CC(=O)[C@]12C 257347260 BNXKKGNFJUFIND-UBCCUOIZSA-N 404.591 4.775 0 50 HJAA O=C(Nc1cccc(C(=O)Nc2cccc(F)c2)c1)N[C@H]1CCN(C2CCCCC2)C1 1475998996 UXTQUJORLGYUPV-NRFANRHFSA-N 424.520 4.607 0 50 HJAA COc1ccc(OCc2ccccn2)c(/C=C/C(=O)Oc2ccc3ccncc3c2)c1 1875255575 MKGULZMTURGDSZ-UXBLZVDNSA-N 412.445 4.836 0 50 HJAA COc1cc([C@H](C)NC(=O)NCc2ccnc(Oc3ccccc3F)c2)ccc1F 1875263528 QPUCACXUUOAYPW-AWEZNQCLSA-N 413.424 4.721 0 50 HJAA COC(=O)c1cc(Cl)c(NC(=O)COc2cc(C)ccc2C(C)C)cc1OC 943592 WKZCFFBAHQEMRT-UHFFFAOYSA-N 405.878 4.585 0 50 HJAA O=C(Nc1ccncc1)c1cc(-c2ccccn2)nc2ccc(Br)cc12 1073793 PTEUAFQEICGPLO-UHFFFAOYSA-N 405.255 4.707 0 50 HJAA CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 2836201 ZCLAMWGEINDQOB-UHFFFAOYSA-N 400.935 4.581 0 50 HJAA CCCCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccccc2Cl)c(OC)c1 2884334 GVPCDDVHVALIKC-UHFFFAOYSA-N 419.934 4.604 0 50 HJAA CC(C)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1 2916480 BDDCXNJRAQUEFK-HNNXBMFYSA-N 401.304 4.564 0 50 HJAA CCOc1ccccc1OCCCCOc1ccc(I)cc1 2984844 UKDBDMXMAOOQLW-UHFFFAOYSA-N 412.267 4.928 0 50 HJAA O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)C1CCN(C(=O)C2CCCC2)CC1 11957982 LMPVYCNYQOASNJ-UHFFFAOYSA-N 417.509 4.862 0 50 HJAA O=C(CCc1ccccc1)Nc1ccnn1C1CCN(C(=O)CC2=CCCCC2)CC1 12055349 APXPWSSVZBBPEW-UHFFFAOYSA-N 420.557 4.508 0 50 HJAA CCOc1cccc(CN2CCC(Oc3ccccc3C(=O)N3CCCCC3)CC2)c1 12298827 UZNTVZFBJQWENJ-UHFFFAOYSA-N 422.569 4.755 0 50 HJAA CCn1c(CN2CCC[C@@H](CCC(=O)Nc3ccccc3F)C2)nc2ccccc21 12303754 KAXVIWIHYNLNQA-SFHVURJKSA-N 408.521 4.826 0 50 HJAA COCCN(C/C=C/c1ccccc1)C[C@H]1CCCN(C2Cc3ccccc3C2)C1 12385786 ITAFMYYMYFVNGJ-QQRRWSATSA-N 404.598 4.528 0 50 HJAA CC(=O)c1cc(CN2CCC(n3nccc3NC(=O)c3ccccc3C)CC2)cs1 14956360 UNSNOSHSSLHROC-UHFFFAOYSA-N 422.554 4.545 0 50 HJAA Cn1c(SCC2CCCCC2)nnc1[C@@H](Cc1ccccc1)NC(=O)C1CCC1 14963882 CDCQSGXNSUIEDH-HXUWFJFHSA-N 412.603 4.688 0 50 HJAA COc1ccccc1[C@@H]1CN(Cc2ccc(NC(C)=O)cc2)Cc2ccccc2O1 20906678 RUYCDGHQWAQCDX-VWLOTQADSA-N 402.494 4.790 0 50 HJAA CC(=O)Nc1ccc(CN2CCC[C@@H](c3nc(C)ncc3-c3ccc(F)cc3)C2)cc1 20994576 MGFMYFFZPHNMSM-OAQYLSRUSA-N 418.516 4.929 0 50 HJAA Cc1nc(COc2ccccc2/C=C/C(=O)N[C@H](C)c2ccc(Cl)cn2)cs1 170605952 ZJLSVJJXANOFAY-DNGMOHDESA-N 413.930 4.970 0 50 HJAA C[C@@H](CO)NC(=O)c1ccc(NCc2ccc(-c3ccc(Cl)cc3)s2)cc1 225642520 FJYYTBAOKYYPCK-AWEZNQCLSA-N 400.931 4.791 0 50 HJAA COc1cccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cc(OC)ccc2OC)c1 230125986 YYLLTXNKPGOKJC-DHLKQENFSA-N 416.477 4.955 0 50 HJAA COC(=O)[C@]1(COc2ccccc2)[C@@H]2[C@@H]3[C@H]4[C@H]5[C@H]6[C@H](CC[C@H]6[C@H]41)[C@H]1[C@@H]4CC[C@@H]2[C@@H]4[C@@H]3[C@@H]51 257358622 VJYWVOALKMJEJP-OKCWUBTNSA-N 416.561 4.521 0 50 HJAA Cc1ccc([C@H]2Cn3nc(-c4nc(-c5ccc(OC(C)C)cc5)no4)cc3CO2)cc1 263615486 CRVFDIZZHUXJNN-JOCHJYFZSA-N 416.481 4.967 0 50 HJAA Cc1ccc(-c2nc(=Nc3ccccc3)sn2CS(=O)(=O)c2ccccc2)cc1 334157328 HYCVODOHHKIKGO-UHFFFAOYSA-N 421.547 4.584 0 50 HJAA CC[C@@H](NC(=O)C1CCN(C(=O)c2ccccc2Cl)CC1)c1nc(C)c(C)s1 822668855 LYPDIRAKXKFPQO-GOSISDBHSA-N 419.978 4.533 0 50 HJAA CCOC1C[C@@H]2CC[C@@H](C1)N2Cc1cccc(CN2[C@H]3CC[C@@H]2CC(OCC)C3)c1 2325699993 VHIOAKJJKDRTJR-UOKHFBGGSA-N 412.618 4.750 0 50 HJAA Fc1cccc(-c2nnc([C@H]3CC34CCN(c3ncnc5cccc(F)c35)CC4)o2)c1 2325726473 FECVRHZPAKMXOB-MRXNPFEDSA-N 419.435 4.732 0 50 HJAA Nc1c(C(=O)Nc2c(F)cc(F)cc2Br)sc2nc3c(cc12)CCC3 691658 DFNOJNBNTVQPCA-UHFFFAOYSA-N 424.270 4.660 0 50 HJAA Cc1cccc(C)c1NC(=O)C1(N(C)C(=O)c2ccc3ccccc3n2)CCCC1 792639 HUSKVLUIEVVNIO-UHFFFAOYSA-N 401.510 4.875 0 50 HJAA Cc1cc(Cl)ccc1OCC(=O)Nc1nnc(SCc2ccc(F)cc2)s1 1051362 RYRRWDJCMSWVCI-UHFFFAOYSA-N 423.922 4.949 0 50 HJAA CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1ccc(C)cc1 1077028 QVAJRSRKQBFBCB-UHFFFAOYSA-N 416.934 4.666 0 50 HJAA Cc1ccc(-c2cc(C(=O)Nc3nc[nH]n3)c3cc(Br)ccc3n2)cc1C 2772831 MITUPNCQIGUJLM-UHFFFAOYSA-N 422.286 4.652 0 50 HJAA CC(C)c1ccc(OCc2nnc(SCC(=O)N[C@H]3CCCC[C@H]3C)o2)cc1 4682006 XTWZRTGQQVODNX-QAPCUYQASA-N 403.548 4.559 0 50 HJAA Cc1ccccc1[C@@H]1Oc2ccccc2C2=C1[C@H](c1ccccc1F)N1NC=NC1=N2 6504839 YYDSFJWQMQLFEM-ZEQRLZLVSA-N 410.452 4.938 0 50 HJAA O=C(NC[C@H]1Cc2cc(Cl)cc(-c3ccncc3)c2O1)c1c(F)ccc(F)c1F 11786909 YVJCKXLLPDTNLT-CQSZACIVSA-N 418.802 4.553 0 50 HJAA Cc1ccccc1CN1CCC(CN(Cc2ccc(O)cc2)C[C@@H]2CCCO2)CC1 11879879 IDHYXUDMAHBJBQ-SANMLTNESA-N 408.586 4.594 0 50 HJAA C[C@@H](Cc1cc(C(=O)N(C)Cc2cnn(-c3ccc(F)cc3)c2)on1)c1ccccc1 12150772 SSUXCUYSDVPLRQ-KRWDZBQOSA-N 418.472 4.618 0 50 HJAA O=C(Nc1ccc(Oc2cccnc2)cc1)[C@H]1CCCCN1C1Cc2ccccc2C1 12448410 SEEGBRRVDRHTMR-RUZDIDTESA-N 413.521 4.834 0 50 HJAA O=C(CCCc1cccs1)NC[C@@H]1Cc2cc(Cl)cc(-c3ccncc3)c2O1 14995493 WCGLVGLBXZMQKN-SFHVURJKSA-N 412.942 4.906 0 50 HJAA CCc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1 17091215 VGRXSADTZITFDQ-MRXNPFEDSA-N 417.600 4.621 0 50 HJAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1C4=C[C@H]3[C@H]3C(=C[C@H]31)CCCCCC4)C2 102447016 FYSSUZWVUGQKLY-RPANXYKXSA-N 421.585 4.761 0 50 HJAA CC(C)Cc1noc([C@H]2CCCN(C(=O)c3ccc(N4CCCC4)c(Cl)c3)C2)n1 952980863 AWHNGHXMJAIXFL-KRWDZBQOSA-N 416.953 4.542 0 50 HJAA CCNC(=O)NCc1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 1465552157 DKEWJFABCVKBRC-UHFFFAOYSA-N 424.504 4.973 0 50 HJAA O=C(Nc1nnc(-c2cc(F)cc(Br)c2)s1)[C@@H]1C[C@H]1c1ccccc1 1857799387 ZIMLLQWHLIKQNH-LSDHHAIUSA-N 418.291 4.849 0 50 HJAA COc1ccccc1[C@@H](CC(=O)O)NC(=O)C[C@@H](C)c1ccc(C(F)(F)F)cc1 1875264752 VSNSAYHTZPKQJP-CXAGYDPISA-N 409.404 4.540 0 50 HJAA Cc1csc(Oc2ccc(NC(=O)[C@@H]3CCC(=O)c4cccn43)cc2Cl)n1 2325750267 HRDUNFGFQZTNFO-HNNXBMFYSA-N 401.875 4.855 0 50 HJAA CCOc1ccc(NC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)cc1 916960 GDAHYDVLXHSUHZ-INIZCTEOSA-N 410.417 4.546 0 50 HJAA Cc1ccc(NC(=O)CCC(=O)OCc2ccc(C(=O)c3ccccc3)cc2)cc1 1049500 QFUQRSGWOLUUGQ-UHFFFAOYSA-N 401.462 4.688 0 50 HJAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(N(CC)CC)cc2)cc1Cl 1171474 FPYHWSXOMUEYOX-UHFFFAOYSA-N 405.951 4.712 0 50 HJAA CCOc1cc(C(=O)NC(=S)Nc2cccc(Cl)c2)cc(OCC)c1OCC 1173406 XBYZNEDBYUCILJ-UHFFFAOYSA-N 422.934 4.663 0 50 HJAA O=C1c2ccc(N3Cc4ccccc4C3)cc2C(=O)N1c1ccc(Br)cc1 1178436 PTHMWZKSZOHOAV-UHFFFAOYSA-N 419.278 4.770 0 50 HJAA CCC(=O)Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2ccc(OC)cc2)C3=O)c1 1200356 KSUDGUCZOOHYMN-UHFFFAOYSA-N 416.433 4.637 0 50 HJAA CCn1cc(-c2cc(C(=O)Nc3ccc(OC)cc3C)c3ccccc3n2)c(C)n1 2802952 GUBHGNXRANWPQQ-UHFFFAOYSA-N 400.482 4.996 0 50 HJAA Cc1c(Cl)cccc1NC(=O)c1ccc(OCC(=O)NCc2ccccc2)cc1 2855621 RICXAQYZWUQNTG-UHFFFAOYSA-N 408.885 4.596 0 50 HJAA aggregator COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1 4146211 GREUMNGTKWBCJQ-SQJMNOBHSA-N 416.477 4.955 0 50 HJAA COc1ccc(NC(=O)[C@@H]2CC23CCN(Cc2ccccc2F)CC3)cc1Cl 11909721 KSXZGLCYJYYWHH-KRWDZBQOSA-N 402.897 4.729 0 50 HJAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(C2Cc3ccccc3C2)C1 12072855 GVNJPQDBLQHYRI-KRWDZBQOSA-N 412.961 4.947 0 50 HJAA CCn1cc(CN2CCC[C@H](CCC(=O)Nc3cc(Cl)ccc3OC)C2)c(C)n1 12315312 WPCFLEXUFPRHNT-QGZVFWFLSA-N 418.969 4.504 0 50 HJAA COCCCC1CCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1 14960681 YKAIAILFSZKLHR-UHFFFAOYSA-N 405.542 4.888 0 50 HJAA CN(Cc1cnn(C)c1)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1 15077365 QRQJHFDNAXBVLP-UHFFFAOYSA-N 411.509 4.710 0 50 HJAA O=C1CCCN1CC[C@H]1CCCCN1C(=O)c1ccc2nc(C3CCCCC3)oc2c1 15079280 ZALBNDUIPDOSLB-HXUWFJFHSA-N 423.557 4.883 0 50 HJAA CCN(CC)CCC[C@@H](C)Nc1nc(C)cc(NCCc2c[nH]c3ccccc23)n1 140474508 SUXUDORZKKZLJK-GOSISDBHSA-N 408.594 4.843 0 50 HJAA Cc1cccc(C)c1Oc1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2[C@@H]2C[C@@H]32)cc1 229835688 VJKRAQBZTSCFHW-LLTZGFESSA-N 403.478 4.803 0 50 HJAA O=C(CCc1ccc2c(c1)CCO2)N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1 252500561 SXVCLXYXAQNESX-HSZRJFAPSA-N 411.505 4.531 0 50 HJAA CC(C)CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1CC[C@H](c2ccccc2)[C@@H](C)C1 460643696 TWYFNHKIBLLJJG-KSNOWIBYSA-N 418.581 4.638 0 50 HJAA O=C(Nc1nc2ccc3scnc3c2s1)N[C@@H]1CCc2ccc(F)c(F)c21 1875327856 NKBWJKMBQJTBTL-SNVBAGLBSA-N 402.451 4.993 0 50 HJAA COc1cc(C(=O)Oc2ccc(Cl)cc2C)c(Br)c(OC)c1OC 622547 ZFTHSLAIYMWTNN-UHFFFAOYSA-N 415.667 4.656 0 50 HJAA COc1ccccc1N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 628324 VELOKEXTNOLHFT-UHFFFAOYSA-N 402.523 4.694 0 50 HJAA O=C1c2ccc(Br)cc2C(=O)N1c1ccc(OCc2ccccc2)cc1 639319 VMPFURWNTZHRPI-UHFFFAOYSA-N 408.251 4.829 0 50 HJAA Cc1cc(I)ccc1NC(=O)COc1c(C)ccc(C)c1C 645453 XGVMAMRVJACEIR-UHFFFAOYSA-N 409.267 4.542 0 50 HJAA COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)c(OC)c1OC 1125616 IHLVGVLOCJVNQI-UHFFFAOYSA-N 420.465 4.525 0 50 HJAA CCOC(=O)c1c(NC(=O)c2ccccc2)sc(C(=O)NC2CCCCC2)c1C 1165303 CJRICSALHVGSRW-UHFFFAOYSA-N 414.527 4.548 0 50 HJAA Cc1cc(C(=O)N2CCC[C@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)nc(C)n1 11817937 BPMCTNXNSOAGAN-FQEVSTJZSA-N 415.493 4.621 0 50 HJAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN([C@H]2CCSC2)CC1 12034225 DNSTVENCJDZHOE-LEWJYISDSA-N 414.640 4.649 0 50 HJAA COc1cc(Cl)c(CN[C@@H](C)c2cnn(-c3cccc(F)c3)c2C)cc1OC 12301534 UVPMYYAWRMIFHU-ZDUSSCGKSA-N 403.885 4.841 0 50 HJAA O=C(CCC1CCN(Cc2cccc3cccnc23)CC1)NCc1ccc(F)cc1 12387243 LSTBYHNQXYRDRW-UHFFFAOYSA-N 405.517 4.683 0 50 HJAA CC(=O)c1ccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccn2)s1 12434578 HAOORULJXIODMY-JOCHJYFZSA-N 401.491 4.615 0 50 HJAA FC(F)Oc1ccccc1CN(CC1CCN(C2CCCC2)CC1)C[C@@H]1CCCO1 12593869 ASPDSDRJJZLVRQ-QFIPXVFZSA-N 422.560 4.924 0 50 HJAA Cc1cc(C)cc(OCCOc2ccc(Cl)cc2/C=C2\SC(=O)NC2=O)c1 15800593 YAXPBLIMNVMMFZ-WQRHYEAKSA-N 403.887 4.739 0 50 HJAA Cc1cc(C)c2c(=O)nc(SCc3cccnc3)n(-c3cccc(C)c3C)c2n1 20418045 FRMSJGYXZJFJTM-UHFFFAOYSA-N 402.523 4.702 0 50 HJAA CC(C)Cc1cc(CN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)n[nH]1 55283380 NNBISDAMXDTYFP-UHFFFAOYSA-N 409.622 4.660 0 50 HJAA COC(=O)[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC(=O)[C@@]12C 257356757 KCWRJZPEFSQWMV-WPCUGJJYSA-N 418.574 4.565 0 50 HJAA CC(=O)c1cn([C@H](C)C(=O)NCCCc2nc3ccc(Cl)cc3[nH]2)c2ccccc12 825573762 NVHDIFNYADGYSK-CQSZACIVSA-N 422.916 4.684 0 50 HJAA COc1ccc(OC[C@@H]2CCCN(Cc3cc(CN4CCCC4)cs3)C2)cc1 952968469 MCBFCVMWKMLGKG-LJQANCHMSA-N 400.588 4.644 0 50 HJAA Cc1ccnc(Oc2cc(NC(=O)NC[C@@H]3Cc4ccccc4CO3)ccc2C)c1 1465757717 LZWQECYUAVVXCB-NRFANRHFSA-N 403.482 4.754 0 50 HJAA COc1ccc2c(-c3nc(-c4ccccc4)c(-c4oc(C)cc(=O)c4O)[nH]3)c[nH]c2c1 1848442751 HYNRBSXGKQBTMO-UHFFFAOYSA-N 413.433 4.868 0 50 HJAA COC(=O)C[C@H](NC(=O)[C@@H]1C[C@]1(C)c1ccccc1)c1cc(Cl)cc(Cl)c1 1875346650 KMQJIYILOKTYGR-BBTUJRGHSA-N 406.309 4.692 0 50 HJAA Cc1cc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)c2c(C(C)C)noc2n1 2325822813 QICKOYXFWBTFFM-UHFFFAOYSA-N 413.905 4.992 0 50 HJAA O=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1 679062 IFNFHFUCKZBJSV-UHFFFAOYSA-N 410.882 4.832 0 50 HJAA O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCCc1ccccc1 917935 RBCIHHYHCNCLDD-UHFFFAOYSA-N 421.444 4.597 0 50 HJAA Cc1cc(OCC(=O)Nc2cccc(I)c2)cc(C)c1Cl 1217242 QLYLKDWEPNOGCO-UHFFFAOYSA-N 415.658 4.579 0 50 HJAA Cc1ccccc1C(=O)Nc1cccc(NC(=S)NC(=O)CCc2ccccc2)c1 2863447 ZDTVMNQLUDMNCC-UHFFFAOYSA-N 417.534 4.693 0 50 HJAA CCOc1ccc(N[C@@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)cc1 2888649 BYUYWEJOHOAPTQ-JOCHJYFZSA-N 402.450 4.622 0 50 HJAA COC(=O)c1c(NC(=S)N2c3ccccc3C[C@@H]2C)sc2c1CC[C@@H](C)C2 5986447 MNFBQWVXAGLTSH-OLZOCXBDSA-N 400.569 4.808 0 50 HJAA Cc1ccc(C(=O)N(CCN2CCCCC2)C[C@H]2CCCN(C3CCCC3)C2)s1 12051720 GTQXIOWLGLBUQL-NRFANRHFSA-N 417.663 4.639 0 50 HJAA Cc1cc(CN(C)C(=O)c2csc3nc(-c4cccc(C(F)(F)F)c4)cn23)on1 12433748 BSUDSBGQRGYXJD-UHFFFAOYSA-N 420.416 4.650 0 50 HJAA CC(=O)NC[C@H]1CCCN(Cc2cn(-c3cc(C)ccc3C)nc2-c2ccccc2)C1 12438911 ASXKDBYHSUTCAK-JOCHJYFZSA-N 416.569 4.504 0 50 HJAA O=C(NCc1nnc(-c2ccccc2)[nH]1)c1ccc2nc(C3CCCCC3)oc2c1 12711554 WITZWAKTPRTEQG-UHFFFAOYSA-N 401.470 4.591 0 50 HJAA CC(C)CC(=O)Nc1ccnn1C1CCN(C(=O)c2ccc(CC(C)C)cc2)CC1 12714548 JSERVLIENLXVFH-UHFFFAOYSA-N 410.562 4.544 0 50 HJAA Cc1nnc(SCC(=O)N2CCc3c([nH]c4ccccc34)[C@H]2C(C)(C)C)s1 14954363 SFEPNTWNIZFOFC-SFHVURJKSA-N 400.573 4.592 0 50 HJAA COc1cccc(C(=O)N2CC[C@@H]3[C@H](CCCN3CC[C@@H](C)c3ccccc3)C2)c1 14959044 KMNXLVGJBOAVEA-QFZRFWILSA-N 406.570 4.816 0 50 HJAA CCCc1cc(OCCCCN2CCN(Cc3ccc(Cl)cc3)CC2)ccc1O 45068904 DVEOHOSZYOENLP-UHFFFAOYSA-N 416.993 4.975 0 50 HJAA Ic1ccccc1-c1ccccc1I 71610639 OZVRXSGTNWILMN-UHFFFAOYSA-N 406.004 4.563 0 50 HJAA in-vitro O=C(CC1(n2cccc2)CCSCC1)N1CCCC[C@@H]1c1nc2ccccc2[nH]1 252503368 VCTJBQVLVWTLFV-HXUWFJFHSA-N 408.571 4.731 0 50 HJAA 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]3C[C@@H](O)[C@]12C 257359261 ZHUOOEGSSFNTNP-YTRQABRNSA-N 406.607 4.566 0 50 HJAA COCCn1ccc2c(OCC(=O)Nc3cccc4c3ccn4C(C)C)cccc21 263588298 RLKZBZWYWAHGPX-UHFFFAOYSA-N 405.498 4.841 0 50 HJAA O=C(O)c1ccc(NC(=O)c2cc(-c3cccs3)nc3onc(C4CC4)c23)c(F)c1 1875254510 SITNRARZHJRVRY-UHFFFAOYSA-N 423.425 4.918 0 50 HJAA Brc1ccc(CNc2cccc(-c3nc[nH]n3)c2)c(Br)c1 1875290107 UWIHEPVPHLDNIM-UHFFFAOYSA-N 408.097 4.609 0 50 HJAA c1ccc(CN2CCOC3(CCC(N[C@@H]4C[C@@H]5c6ccccc6CC[C@H]54)CC3)C2)cc1 2325880066 SSOWTMLKYAKXOH-QMWANTGYSA-N 416.609 4.908 0 50 HJAA Cc1c(C(=O)OC(C)C)sc(NC(=O)/C=C/c2cccs2)c1C(=O)OC(C)C 656435 LPTUJPHKLHRBCN-CMDGGOBGSA-N 421.540 4.900 0 50 HJAA COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccc2c(c1)OCO2 809536 BTZAXYOSEBCQOL-UHFFFAOYSA-N 404.447 4.953 0 50 HJAA Cc1ccc(N(CC(=O)Nc2c(C)cc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 1146275 GKOTWMLRJZKTOT-UHFFFAOYSA-N 422.550 4.754 0 50 HJAA CCOc1ccc(Oc2c(F)c(F)c(/C=C/CN3CCOCC3)c(F)c2F)cc1 20638474 YKEINGGVJNBZLX-ONEGZZNKSA-N 411.395 4.779 0 50 HJAA Fc1ccccc1N1CCN(Cc2nc(-c3ccc(Cl)cc3Cl)no2)CC1 55535545 AWZOFKGUIRYYRP-UHFFFAOYSA-N 407.276 4.505 0 50 HJAA CC(=O)O[C@@H]1C=C2CC[C@H]3[C@H](CC[C@@]4(C)[C@@H]3CC[C@]4(OC(C)=O)C(C)=O)[C@@]2(C)CC1 253534430 JNZLFQBVNULBKB-FDUPHUDESA-N 416.558 4.772 0 50 HJAA C[C@@H](Sc1nncn1CC(F)(F)F)c1cccc(NC(=O)c2ccccc2)c1 497779157 VRQYSELOBJBNAM-CYBMUJFWSA-N 406.433 4.946 0 50 HJAA COc1ccccc1-c1ncc(-c2nccn2[C@H]2CCOC3(CCOCC3)C2)s1 1857692428 DIIAXMLQKPGCPL-INIZCTEOSA-N 411.527 4.583 0 50 HJAA CC(C)Cn1ccc2c(C(=O)NS(=O)(=O)c3cccc4ccccc34)cccc21 1875345174 UVWLTSIQEGNITK-UHFFFAOYSA-N 406.507 4.569 0 50 HJAA Clc1ccccc1-c1nc(-c2cccc(Cn3ccnc3)c2)n([C@@H]2CCCOC2)n1 1875349488 ZFLCHTSHOUBJOK-LJQANCHMSA-N 419.916 4.862 0 50 HJAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4[C@H](C)CCC[C@H]4C)c3n2)cc1 815386 AJTBTGKIQPMDRG-ZIAGYGMSSA-N 414.456 4.746 0 50 HJAA CCC(=O)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@@H]1c1ccc(Br)cc1 1189179 NFJOKOXIFQRDMH-UWJYYQICSA-N 413.315 4.718 0 50 HJAA Cc1cccc(C)c1NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1 1206158 VZSRKIUHTZTWPI-UHFFFAOYSA-N 408.523 4.522 0 50 HJAA CCOC(=O)c1nc(C(Cl)(Cl)Cl)n(-c2ccc(Cl)c(Cl)c2)n1 2529137 FIWKLHUQALDXLJ-UHFFFAOYSA-N 403.480 4.578 0 50 HJAA CCOC(=O)c1cc(C(=O)c2ccc(C(F)(F)F)cc2)n2cnc3ccccc3c12 5672941 DYZMMYXNEJNSMA-UHFFFAOYSA-N 412.367 4.914 0 50 HJAA COc1ccc(NC(=O)c2noc(C)c2COc2cccc(C(F)(F)F)c2)cc1 13640930 WDYYLQORZUFDLC-UHFFFAOYSA-N 406.360 4.842 0 50 HJAA CC[C@@H](C(=O)Nc1c(C)cccc1C)n1ccc(C(=O)Nc2c(C)cccc2C)n1 20617425 IOYWCHLWVYKAIE-FQEVSTJZSA-N 404.514 4.959 0 50 HJAA C[C@@H](NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)[C@@H]1C[C@H]2CC[C@H]1C2 101157845 BDPXPHSMMKFMCJ-RFGFWPKPSA-N 418.419 4.563 0 50 HJAA CCn1ncc(/C=C2/C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]2O)c1C 253534551 VKRFPVDWWWRUGS-PXMDBCDUSA-N 410.602 4.889 0 50 HJAA COC(=O)c1nc(NC(=O)C[C@@H](c2ccsc2)n2cccc2)sc1C(C)C 263587725 KNKQYHFXIUXVHJ-AWEZNQCLSA-N 403.529 4.534 0 50 HJAA COc1ccccc1C[C@H](C)N(Cc1ccccc1)C(=O)C1CCC(C(=O)O)CC1 435712461 BPUJDKXGIIZOFM-PELRDEGISA-N 409.526 4.546 0 50 HJAA Clc1ccc(CSc2nnc(-c3c[nH]c4ccccc34)o2)c(-n2cncn2)c1 475966288 JCESOFCOSCMLSR-UHFFFAOYSA-N 408.874 4.744 0 50 HJAA Cc1noc2nc(-c3ccccc3)cc(C(=O)NC[C@@H](C)c3nc4ccccc4o3)c12 746571281 UCGUSDRNOOPCAY-CQSZACIVSA-N 412.449 4.873 0 50 HJAA C[C@H](C(=O)Nc1ccc(-c2ccccc2F)nn1)c1cccc(Br)c1 1440012905 MVPRMQRKJPJSKP-LBPRGKRZSA-N 400.251 4.787 0 50 HJAA O=C(Nc1nnc(-c2cc(F)cc(Br)c2)s1)[C@@H]1C[C@@H]1c1ccccc1 1857799386 ZIMLLQWHLIKQNH-HUUCEWRRSA-N 418.291 4.849 0 50 HJAA CC(C)(C)OC(=O)N1CCc2c(ccc(NCc3nnc(C(F)F)s3)c2F)C1 1875253935 MFWFRQSPTWURFR-UHFFFAOYSA-N 414.453 4.520 0 50 HJAA C[S@@](=O)c1ccc(NC(=O)c2cc(-c3cccs3)nc3onc(C4CC4)c23)cc1 2325737697 WACVAQRCIGGOSL-GDLZYMKVSA-N 423.519 4.818 0 50 HJAA Cc1c(Cl)cccc1CNC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1ccccc1 2325853451 PZGMXNKKHXPTMO-HSZRJFAPSA-N 418.924 4.532 0 50 HJAA O=c1[nH]c2ccc(Br)cc2cc1-c1noc(Cc2ccc(Cl)cc2)n1 2325863382 HUIJCGMBMMSRGR-UHFFFAOYSA-N 416.662 4.585 0 50 HJAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cccc(OC(C)=O)c1 708649 FVZXEUFIYZUVQD-UHFFFAOYSA-N 409.463 4.769 0 50 HJAA O=C(CSc1nc2ccccc2o1)Nc1c(-c2ccccc2)nc2ccccn12 1074058 GAWGCHICAOXSNO-UHFFFAOYSA-N 400.463 4.873 0 50 HJAA Cc1nn(Cc2cccc3ccccc23)c(C)c1NC(=O)COc1ccc(F)cc1 1429202 WDWDDRKXRQCVEK-UHFFFAOYSA-N 403.457 4.858 0 50 HJAA Cc1nn(Cc2ccc(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)o2)c(C)c1Cl 2743290 IYBQADCFOWHEEK-UHFFFAOYSA-N 415.877 4.612 0 50 HJAA O=C(Nc1ccc2c(c1)CCC2)c1ccn(COc2ccc(Cl)cc2Cl)n1 2794309 NLUMPQNCXJRKAO-UHFFFAOYSA-N 402.281 4.967 0 50 HJAA Cc1ccc(OCCOc2ccc(Cl)cc2/C=C2\SC(=N)NC2=O)cc1C 5102255 VCAYWYBDXRUDMA-WQRHYEAKSA-N 402.903 4.553 0 50 HJAA COc1ccc(CCn2c(S)nnc2CSCc2ccc(C)cc2)c(OC)c1 6788296 KDYCCSYSMULOTL-UHFFFAOYSA-N 415.584 4.569 0 50 HJAA COc1ccc(C(=O)Nc2ccccc2-c2nc(-c3ccc(OC)cc3)no2)cc1 8587184 IUHKEWJDQWGAOL-UHFFFAOYSA-N 401.422 4.673 0 50 HJAA O=C(Cc1ccsc1)NC[C@H]1Cc2cc(-c3cnc4ccccc4c3)cc(F)c2O1 11790340 RUMXJQXXEBKGJN-HXUWFJFHSA-N 418.493 4.765 0 50 HJAA O=C(c1cccc(C(F)(F)F)c1)[C@@H]1CCCN(Cc2cccn2-c2ccccn2)C1 12199385 QVUVLAQDTAVPNA-GOSISDBHSA-N 413.443 4.986 0 50 HJAA COc1ccc([C@@H](C)NCc2c(C(=O)N3CCCCCC3)nc3cc(C)ccn23)cc1 12434056 JOKFQSJJSXSWMQ-LJQANCHMSA-N 420.557 4.518 0 50 HJAA CN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)c(Cl)c3)N2C1=S 22018275 DJTCQNZYAWFGFQ-SJLPKXTDSA-N 416.333 4.548 0 50 HJAA CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)c(F)c1)C2 43171845 YJEFCZJZEASKIO-UHFFFAOYSA-N 423.440 4.564 0 50 HJAA S=c1sc2c(N3CCN(Cc4ccccc4)CC3)ncnc2n1-c1ccccc1 55364201 NJXOYLWNHCQODE-UHFFFAOYSA-N 419.579 4.534 0 50 HJAA COc1cccc([C@H](NC(=O)c2ccnc(SC(C)(C)C)c2)c2ccccn2)c1 225386569 FQWNAOMHEHZJAG-NRFANRHFSA-N 407.539 4.895 0 50 HJAA COc1ccc(-c2nnc(N3CCC[C@H]3C3CCCCC3)n2C[C@@H]2CCOC2)cc1 1325994502 AGVKPACNGDCOMY-AVRDEDQJSA-N 410.562 4.539 0 50 HJAA CN(C(=O)c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc(NS(C)(=O)=O)cc1 1875389551 SGGUAOWZUYERRS-UHFFFAOYSA-N 414.571 4.684 0 50 HJAA Clc1ccc(-c2cc(CNCc3cnc4ccc(Br)cn34)on2)cc1 2325849543 SJVBLGDYISAQJF-UHFFFAOYSA-N 417.694 4.695 0 50 HJAA O=C(NCCc1ccccc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1cccs1)N2 865702 MBRLKEVWWFVWLM-YOEHRIQHSA-N 420.460 4.577 0 50 HJAA CC1CCN(c2ccc(NC(=O)COc3ccc(Br)cc3)cc2)CC1 1110503 PLJUECUJOZRDJK-UHFFFAOYSA-N 403.320 4.703 0 50 HJAA Cc1cccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)c1 1171092 APKMRUUCUQRHMN-UHFFFAOYSA-N 422.897 4.978 0 50 HJAA COc1ccc(C(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)c(OC)c1 4831960 XZFCZYUOLMOAQE-UHFFFAOYSA-N 401.422 4.673 0 50 HJAA O=C(c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C(=O)CCc2ccccn2)C1 11821643 LKFOHWBBLWGRCF-OAQYLSRUSA-N 414.505 4.928 0 50 HJAA OC[C@@H]1CCCCN1Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1 11879717 LXNPKQCRHBMEFE-QFIPXVFZSA-N 401.510 4.691 0 50 HJAA COCCN(Cc1ccccn1)[C@H](Cc1ccccc1)C1CCN(C2CCCC2)CC1 12245868 FJRWNHUYYXCSQO-HHHXNRCGSA-N 421.629 4.796 0 50 HJAA CN(Cc1c[nH]nc1-c1ccccc1)C[C@H]1CCCN(CCc2ccc(F)cc2)C1 12304916 GQHMAXASOPVKLB-OAQYLSRUSA-N 406.549 4.602 0 50 HJAA Cc1cccc2cc(CNCc3ccc(Cl)cc3)c(N3CCN4CCC[C@@H]4C3)nc12 14879892 JMQMKTWKSWIYPP-HSZRJFAPSA-N 420.988 4.771 0 50 HJAA O=C(NC1CCCC1)c1ccc(N2CCC(NCc3ccc(Cl)s3)CC2)cc1 15069195 IGVXXFZUGJNQBC-UHFFFAOYSA-N 418.006 4.833 0 50 HJAA CSc1ccccc1C(=O)[C@H]1CCCN(C(=O)c2nc(-c3ccccc3)[nH]c2C)C1 20996015 OGBSPGSJPAYZEM-SFHVURJKSA-N 419.550 4.842 0 50 HJAA CCn1nc(C)c(CN2CC[C@@H](c3ccnc(-c4cccc(C(C)=O)c4)c3)C2)c1C 65501947 PQYFOBSPTGNGLE-HSZRJFAPSA-N 402.542 4.774 0 50 HJAA COc1ccc([C@@H](N[C@H](C)CCCOc2ccccc2C(N)=O)c2ccccc2)cc1 241588261 PBKCTIJYYMPFOB-CLOONOSVSA-N 418.537 4.721 0 50 HJAA COC(=O)c1nc(NC(=O)C[C@@H](c2ccsc2)n2cccc2)sc1CC(C)C 263587192 DGLPPRKOWKODOD-HNNXBMFYSA-N 417.556 4.609 0 50 HJAA O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3C[C@@H]4CCC(=O)c5cccc3c54)ccc21 766597175 ROAGOPRZJMAJNU-MHECFPHRSA-N 423.468 4.861 0 50 HJAA C[C@@H]([C@@H]1[C@H](O)C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC[C@@H](C)CN1 1848443608 IRRHFODGOMSPEE-DBPRVCCOSA-N 415.662 4.921 0 50 HJAA COc1ccc(-c2cc(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)no2)cc1 2325822894 VHSSNIXPLGYTKU-UHFFFAOYSA-N 412.873 4.687 0 50 HJAA Cc1ccc(N(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2ccccc2)c(C)c1 2872995 KDJJKVCQZBPIJM-UHFFFAOYSA-N 422.550 4.754 0 50 HJAA COC(=O)c1c(NC(=S)N2CCCc3ccccc32)sc2c1CC[C@@H](C)C2 5986446 CYCJUJUZZMBOKS-CYBMUJFWSA-N 400.569 4.809 0 50 HJAA C[C@H]1CCc2c(C(=O)Nc3nc4ccccc4n3CCN3CCCCC3)csc2C1 6571956 FTLBJUYSQFPZQH-KRWDZBQOSA-N 422.598 4.961 0 50 HJAA CC(=O)Nc1cccc(C(=O)N2CC[C@]3(CCCN(CCC4CCCCC4)C3)C2)c1 11842813 DLUZPFAMMFRPET-VWLOTQADSA-N 411.590 4.544 0 50 HJAA CCN(C[C@@H]1CCCO1)C(=O)c1csc2nc(-c3ccc(C(F)(F)F)cc3)cn12 12305669 POGLSFHMFQIXMI-HNNXBMFYSA-N 423.460 4.723 0 50 HJAA O=C(c1ccc(O)nc1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1Cl 12701808 BBRQSBOJMXZABK-JOCHJYFZSA-N 403.869 4.710 0 50 HJAA COCCN1CC[C@H](CN(C)Cc2cn(C)nc2-c2ccc(C3CCCCC3)cc2)C1 14958436 WPUHSAZXOHUABL-OAQYLSRUSA-N 424.633 4.535 0 50 HJAA Cc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(C(=O)c2c(F)ccc(F)c2F)C1 39500234 TUNJJESEJGEXIC-AWEZNQCLSA-N 422.422 4.823 0 50 HJAA CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(Oc4ccc(Br)cc4)cc3)C(=O)[C@H]21 100901830 CZQMVJIXOKQYHH-BBLUDWJGSA-N 424.294 4.943 0 50 HJAA CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)O[C@H](C)c1nc2cc(Cl)ccc2[nH]1 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O=C(Oc1ccccc1N1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccc(Cl)cc1Cl 18240993 SHWITYWDEVEQAD-KBPBESRZSA-N 418.276 4.892 0 50 HJAA COC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1 97756878 XWLVUPQVXCXQJS-QHCPKHFHSA-N 401.462 4.830 0 50 HJAA COc1ccc([C@H]2CCCCCN2CC(=O)Nc2ccccc2N2CCCC2)cc1 170596698 MUENPFGDQOVHMI-HSZRJFAPSA-N 407.558 4.851 0 50 HJAA COc1cccc(Nc2ccccc2C(=O)N2CCO[C@H](c3ccc(F)c(F)c3)C2)c1 170633585 HRTDONNFLCKMJE-QHCPKHFHSA-N 424.447 4.931 0 50 HJAA CCOc1ccccc1N1CCN(C(=O)c2c(C)c(C)nc3ccc(C)cc23)CC1 823395387 KUBBXIOCPXUPLB-UHFFFAOYSA-N 403.526 4.521 0 50 HJAA CCc1ccc(CN2CCN(C(=O)CCc3ccccc3C(F)(F)F)CC2)cc1 1438890323 QKCQRSOAPGSOTJ-UHFFFAOYSA-N 404.476 4.545 0 50 HJAA O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Oc2ccncc2)c(Cl)c1 1875257085 OQZDQRAZBSOSIC-QGZVFWFLSA-N 417.292 4.514 0 50 HJAA CCOc1ccc(-n2nc(C3CCC(C)CC3)nc2-c2cc([C@H]3CCOC3)[nH]n2)cc1 1875348303 MSUDUEXRGFHGOP-ABHNRTSZSA-N 421.545 4.854 0 50 HJAA CC[C@@H](NC(=O)CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)c1n[nH]c(C)n1 2325740524 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CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc(CO)o2)cc1 12453851 ZROSDOXOLSFRIQ-RUZDIDTESA-N 402.494 4.800 0 50 HJAA CC(=O)c1cc(CC(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccc(C)cc2)cs1 12469332 IYHYOHAPJRWYIX-HXUWFJFHSA-N 421.566 4.817 0 50 HJAA CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ncoc2C)cc1 95520331 GVYMWBZKWWJVHC-HSZRJFAPSA-N 401.466 4.651 0 50 HJAA COc1cc(Cl)ccc1NC(=O)c1c(O)c2ccccc2n(CCC(C)C)c1=O 100490741 JYLYCHFQDDDVTM-UHFFFAOYSA-N 414.889 4.668 0 50 HJAA C[C@H](N[C@H](c1ccc(F)cc1F)C(C)(C)C)c1ccc(S(=O)(=O)N(C)C)cc1 170670945 IRTMYABLTDOVAO-VBKZILBWSA-N 410.530 4.653 0 50 HJAA O=C(O)c1cc2cc(NC(=O)[C@@H]3C[C@H]3c3ccccc3OC(F)(F)F)ccc2o1 440004911 QSYVXSWSENQTDY-UONOGXRCSA-N 405.328 4.772 0 50 HJAA C[C@H](NC(=O)N1Cc2ccc(Br)cc2C1)c1cccc(N2CCCC2)c1 765293985 QSHZDMZUPFUEKC-HNNXBMFYSA-N 414.347 4.836 0 50 HJAA C[C@@H]1N=C(c2ccc(I)cc2)[C@@H]2[C@H](c3ccc(Cl)cc3)[N@@]12 1857525229 DACVTGNUCKIYJC-BUULJHBFSA-N 408.670 4.519 0 50 HJAA Cc1csc(N2CCC[C@H](C(=O)N[C@@H](C)c3ccc(-c4ccncc4)cc3)C2)n1 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COc1ccc(-n2ncc([C@@H](C)NCc3cc(C)ccc3-n3cccn3)c2C)cc1 11710133 YGPLWTJRKXBFCT-GOSISDBHSA-N 401.514 4.534 0 50 HJAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)[C@H]1CCCN(C(=O)c2ccoc2)C1 11817978 OEHIBKRCVJPOAP-IBGZPJMESA-N 413.477 4.919 0 50 HJAA c1cncc(CN(Cc2cccc3c2OCO3)C[C@@H]2CCCN(C3CCCCC3)C2)c1 11821094 IRNLPNBOXIWCLG-QFIPXVFZSA-N 421.585 4.857 0 50 HJAA Cc1ccc(-c2ccc(CN3CCC(n4nccc4NC(=O)C4CC4)CC3)cc2)o1 12031297 ROIZHGIKCWAPGK-UHFFFAOYSA-N 404.514 4.637 0 50 HJAA COCCNC(=O)c1ccc(OC2CCN(C3CCCCCCC3)CC2)c(Cl)c1 12385659 NAIJRGQGVFEVTI-UHFFFAOYSA-N 422.997 4.672 0 50 HJAA Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCCC[C@@H]1CCN1CCCC1=O 12701920 PKDDRLZCOLLKBR-LJQANCHMSA-N 401.938 4.670 0 50 HJAA O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3cccc4cccnc34)N3CCC[C@@]123 12763699 QQTFDNGCQPIQOB-JTJYXVOQSA-N 417.940 4.826 0 50 HJAA C[C@@H](NC(=S)N1CCN(Cc2c(Cl)cccc2Cl)CC1)c1ccccc1 17087869 PLPZJDHCFNECTD-OAHLLOKOSA-N 408.398 4.747 0 50 HJAA CC(C)[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)c1nc2ccccc2n1C 248255144 UIKZUPYNYKGLFT-OAQYLSRUSA-N 404.539 4.753 0 50 HJAA O=S(=O)(/C=C/c1cccc(Br)c1)NCc1cc2ccccc2s1 2325882722 CFYMTKZLHBJJBW-CMDGGOBGSA-N 408.342 4.754 0 50 HJAA O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1ccc2c(c1)OCCO2 861607 AFSJHXAVVQFRNP-UHFFFAOYSA-N 404.447 4.692 0 50 HJAA CC[C@@H]1SC2=NC(C)=C(C(=O)OCc3ccccc3)[C@@H](c3ccccc3F)N2C1=O 1132458 XBMXTYDPOLVLJX-AZUAARDMSA-N 424.497 4.608 0 50 HJAA Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 1143683 DJOHDTDBNPCNNT-UHFFFAOYSA-N 406.433 4.634 0 50 HJAA Cn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1cccs1 1148917 XIERINMQVXRULL-UHFFFAOYSA-N 420.563 4.542 0 50 HJAA Cc1ccc(C(=O)Nc2c(C(=O)NCc3ccco3)sc3nc(C)cc(C)c23)cc1 1428491 MCBVLHPVOISNHC-UHFFFAOYSA-N 419.506 4.997 0 50 HJAA CCOc1cc(CNC[C@H]2CCCO2)cc(Br)c1OCc1ccccc1 4486584 ACRSXWCBWLCAOT-GOSISDBHSA-N 420.347 4.695 0 50 HJAA FC(F)(F)Oc1ccc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 4980279 YYLBUVHXVXCTBF-UHFFFAOYSA-N 404.354 4.926 0 50 HJAA CSc1nnc2c(n1)O[C@@H]([C@@H]1CC=C(C)CC1)Nc1ccc(Br)cc1-2 8452718 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CC1(C)[C@@H](C(=O)Nc2ccc(I)cc2)[C@@H]1C=C(Cl)Cl 826632 ZOBYHTYCKSCOOK-CMPLNLGQSA-N 410.082 4.821 0 50 HJAA Cc1ccc(-c2csc(NC(=O)COc3ccc(Br)cc3)n2)s1 1115299 XGYNQUVWJBRDCU-UHFFFAOYSA-N 409.330 4.960 0 50 HJAA O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(N2C(=O)c3ccccc3C2=O)c1 1201494 VYWXQCMWUIJSKY-UHFFFAOYSA-N 410.351 4.758 0 50 HJAA CC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc12 1208719 DOQBKZHGBCCUAR-UHFFFAOYSA-N 408.273 4.507 0 50 HJAA O=C(CSc1ccc(Cl)cc1)Nc1ncc2c(n1)C[C@@H](c1ccccc1)CC2=O 1407269 BYJCWXRNZGHFIY-OAHLLOKOSA-N 423.925 4.774 0 50 HJAA Cc1[nH]c2ccc(Br)cc2c1CCN1C(=O)OC2(CCCCC2)[C@@]1(C)O 1445813 JHRCJXWTUKWHCX-LJQANCHMSA-N 421.335 4.645 0 50 HJAA O=C(Nc1ccc(Br)c2cccnc12)C(C(F)(F)F)C(F)(F)F 2601183 PFMUZRARCVGOTB-UHFFFAOYSA-N 401.104 4.677 0 50 HJAA CC(C)(C)c1ccc(C(=O)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1 2890880 YORWYIHIKMZOSW-UHFFFAOYSA-N 412.402 4.642 0 50 HJAA C[C@H]1CCCCN1C(=O)c1ccccc1NS(=O)(=O)c1ccc2ccccc2c1 5681213 CHHFDDRACRCMEZ-KRWDZBQOSA-N 408.523 4.655 0 50 HJAA CN(C(=O)c1cnn2c(C(F)(F)F)cc(C3CC3)nc12)C12CC3CC(CC(C3)C1)C2 6490370 SWOSEBBIGJXZME-UHFFFAOYSA-N 418.463 4.666 0 50 HJAA CSCCCN1CCC(Oc2ccc(C(=O)NC3CCCC3)cc2Cl)CC1 12049043 ZEBNLMVLMQLXOK-UHFFFAOYSA-N 411.011 4.609 0 50 HJAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)[C@H](C)c2ccccc2)C3)s1 12218281 VCZARBXVHYKPIY-KUHUBIRLSA-N 423.509 4.980 0 50 HJAA CC(C)c1nc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccn2)cs1 12435409 QSXNKTJNWZXWEE-OAQYLSRUSA-N 402.523 4.931 0 50 HJAA CC(C)c1ccc(CN2CCC3(CC[C@H](CNC(=O)c4ccccc4)O3)CC2)cc1 14883822 AVGCGUBTKROARD-XMMPIXPASA-N 406.570 4.754 0 50 HJAA Cc1ccc(NC(=O)c2cn(C)nc2C(=O)Nc2ccc(C)c(Cl)c2)cc1Cl 20617199 HDSUFLTWFOHXCD-UHFFFAOYSA-N 417.296 4.848 0 50 HJAA COc1ccc(N[C@@H]2CCCN(C3CCN(c4ccccc4C)CC3)C2)cc1OC 39518957 BAYYHGOHOOFXPJ-OAQYLSRUSA-N 409.574 4.558 0 50 HJAA Cc1cc(C)c(N2C(=O)[C@H]3[C@@H](c4ccccc4)N(c4ccccc4)O[C@H]3C2=O)c(C)c1 230007215 GRSVHQCKZAIOBQ-QPTUXGOLSA-N 412.489 4.663 0 50 HJAA COc1ccc(C2=NN3[C@H](c4cccc(Cl)c4)Oc4ccccc4[C@H]3C2)cc1OC 239402705 RBUYCPVXWCPLLM-YKSBVNFPSA-N 420.896 5.600 0 50 HJAA COc1ccc(-c2oc3cc4oc(=O)c5c(c4cc3c2CC(=O)O)CCCC5)cc1 1848443287 DMUJEFLCKMJETF-UHFFFAOYSA-N 404.418 4.721 0 50 HJAA Cc1ccc2c(c1C)OCCC[C@H]2NCc1cccc(NC(=O)c2ccncc2)c1 1875262584 WARHJSYFXMRHGJ-HSZRJFAPSA-N 401.510 4.954 0 50 HJAA C[C@@H]1CCc2c(sc(NC(=O)CCC(=O)O)c2C(=O)Nc2ccc(Cl)cc2)C1 722403 NDMSQUJTCFTSNS-LLVKDONJSA-N 420.918 4.582 0 50 HJAA O=C(Nc1ccccc1Br)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 752614 BMHYQQHTICNIJD-UHFFFAOYSA-N 421.250 4.502 0 50 HJAA Cc1coc(C)c1C(=O)C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21 2493135 IZGUVVSIYVQBIU-QHCPKHFHSA-N 409.869 4.557 0 50 HJAA COc1ccc(C(=O)N[C@@H](NSc2ccc(C)cc2)C(Cl)(Cl)Cl)cc1 3121426 LRMAPNJUNUBCGV-INIZCTEOSA-N 419.761 4.727 0 50 HJAA Cc1cccc(NC(=O)c2c(NC(=O)c3ccnn3C)sc3c2CCCCC3)c1 6789226 CYPRAAQZMPJBFI-UHFFFAOYSA-N 408.527 4.564 0 50 HJAA COc1ccc2cc([C@H](C)NC(=O)c3cc(COc4ccc(C)nc4)on3)ccc2c1 11937518 HQKDMWPIBWONFB-INIZCTEOSA-N 417.465 4.610 0 50 HJAA Cc1ccc(-c2cncnc2[C@@H]2CCCN(C(=O)c3cc(F)c(F)cc3F)C2)cc1 14880886 LAWSWXXZOCRCSD-MRXNPFEDSA-N 411.427 4.889 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3F)cc2CN[C@H](C)Cc2cccnc2)cc1 20539069 CBHWWOPLWWTLCJ-GOSISDBHSA-N 416.500 4.803 0 50 HJAA Cc1c(-c2ccc(F)cc2)[nH]c2ccc(CNC(=O)[C@@H]3CC(=O)OC34CCCC4)cc12 82125373 QRFVTBDNEABGIB-FQEVSTJZSA-N 420.484 4.775 0 50 HJAA Cc1nc(-c2ccc(F)cc2)sc1[C@@H](C)NC(=O)c1ncoc1[C@H]1CCCO1 170627085 NVWDZFZIRDBACR-IAQYHMDHSA-N 401.463 4.588 0 50 HJAA O=C(Nc1ccc(-c2cnco2)cc1)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F 487564946 ONYCGXBHKRSYMD-UHFFFAOYSA-N 416.334 4.938 0 50 HJAA CCN1CCc2c(cccc2NCc2ncc(-c3ccc(Br)cc3)[nH]2)C1 2325726780 VMMOHDJPIJPRMG-UHFFFAOYSA-N 411.347 4.829 0 50 HJAA CC[C@H](CCc1ccc(Br)cc1)NC[C@H]1CC(=O)Nc2ccccc21 2325742992 LKGLXRPTRHQWHB-SJLPKXTDSA-N 401.348 4.876 0 50 HJAA C[C@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1C)c1ccccc1 681347 KLAPKXCANBCPHW-LBPRGKRZSA-N 421.353 4.758 0 50 HJAA COc1ccc(C(=O)COc2ccc3c(=O)c(-c4ccccc4OC)coc3c2)cc1 1133931 FDQPCYZUZHTDAR-UHFFFAOYSA-N 416.429 4.739 0 50 HJAA biogenic Cc1ccc(S(=O)(=O)Nc2c(C)nn(Cc3cccc(C(F)(F)F)c3)c2C)cc1 2792424 STRFSSALQCHBDS-UHFFFAOYSA-N 423.460 4.676 0 50 HJAA COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1C 2830444 SMCFSJPIJWEXPM-UHFFFAOYSA-N 423.325 4.528 0 50 HJAA Cc1ccc(S(=O)(=O)Nc2ccn(Cc3ccc(Cl)c(Cl)c3)n2)cc1C 6502370 IAIKZTOUNBHQSR-UHFFFAOYSA-N 410.326 4.656 0 50 HJAA CC1=C(C(=O)OCc2ccc(C)cc2)[C@@H](c2c(Cl)cccc2Cl)CC(=O)N1 6819452 XYPVKXLTTYTUEM-HNNXBMFYSA-N 404.293 4.923 0 50 HJAA CN(Cc1nc(C(c2ccccc2)c2ccccc2)no1)C[C@@H]1Cc2ccccc2O1 12004769 KFTVPGRVEPGHKN-QFIPXVFZSA-N 411.505 4.685 0 50 HJAA Cc1cc2c(c(-c3nc4ccccc4s3)c1)O[C@@H](CNC(=O)c1occc1C)C2 12079499 ZEGPSLZXTAJZAC-MRXNPFEDSA-N 404.491 4.907 0 50 HJAA COC(=O)c1ccc(-c2nc(CN3CCC[C@H](C(=O)c4cccs4)C3)c(C)o2)cc1 12431463 GJXMHZKBWYJNRY-SFHVURJKSA-N 424.522 4.593 0 50 HJAA COc1ccccc1C(=O)N(Cc1ccncc1)Cc1ccc(OCC(C)C)cc1 15071385 WQBJWIXKPBAVMP-UHFFFAOYSA-N 404.510 4.968 0 50 HJAA CC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)c1 18102989 MJTWTAIBBFSLJO-SIQOOTDXSA-N 421.496 4.634 0 50 HJAA COc1cc(OC)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 39959760 XBMMIJUPPGWWFA-UHFFFAOYSA-N 419.433 4.763 0 50 HJAA CC(=O)c1cccc(CN2CCC[C@H](C(=O)Nc3ccc(-c4cscn4)cc3)C2)c1 77345036 HDDMQCPAMIDLTR-NRFANRHFSA-N 419.550 4.863 0 50 HJAA CCCSc1ccccc1N1CCN(CCC[C@H](O)c2ccccc2OC)CC1 96026839 NFRPOTYXOVJKSB-QFIPXVFZSA-N 414.615 4.833 0 50 HJAA Cc1nn2c(nnc3c(=O)n([C@@H]4CCC[C@@H](C)[C@H]4C)ccc32)c1-c1ccc(F)cc1 230026065 UKBHWVYEBGVLHQ-HBUWYVDXSA-N 405.477 4.551 0 50 HJAA O=S(=O)(Cc1cccc(C(F)(F)F)c1)Nc1noc2ccc(C(F)(F)F)cc12 239591355 BBBYCXBTLUXQQW-UHFFFAOYSA-N 424.322 4.807 0 50 HJAA O=C(NCCc1ccccc1)c1ccc(NC(=O)N2CC[C@@H](c3ccccc3)C2)cc1 476796479 WDKNTCWFQTWPFG-HSZRJFAPSA-N 413.521 4.681 0 50 HJAA CCOc1ccc(NC2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1 939242 XQFAKFFQJHRSLW-UHFFFAOYSA-N 411.672 4.828 0 50 HJAA O=C(/C=C/c1c(F)cccc1Cl)N1CCN(c2cccc(C(F)(F)F)c2)CC1 1116338 DFNHGAUSFJSCNM-BQYQJAHWSA-N 412.814 4.860 0 50 HJAA COC(=O)c1c(NC(=S)N2c3ccc(F)cc3CC[C@@H]2C)sc2c1CCC2 1119389 XZJNLKFJIIFWTP-NSHDSACASA-N 404.532 4.701 0 50 HJAA O=C(CSCc1ccccc1)Nc1ccccc1C(=O)NCCc1ccccc1 1148357 PVJWXZUEHXHSPY-UHFFFAOYSA-N 404.535 4.531 0 50 HJAA Cc1ccc(OCC(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1 1183954 WPZOFPVEGSDHBX-UHFFFAOYSA-N 402.825 4.559 0 50 HJAA CCc1nnc(SCC(=O)Nc2ccc(Cl)cc2F)c2cc3occc3n12 6894224 QEXGEBOUKSUSRJ-UHFFFAOYSA-N 404.854 4.561 0 50 HJAA aggregator Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)c2ccoc2)CC1 11938581 MQTUPOMLWCUFSA-UHFFFAOYSA-N 403.526 4.538 0 50 HJAA O=C(CC[C@@H]1CCCN(Cc2ccc3ncccc3c2)C1)NCc1ccccc1F 12202453 BGKANVIKAJYTFQ-IBGZPJMESA-N 405.517 4.683 0 50 HJAA CCCCc1nc(CN2CCC[C@@H](C(=O)Nc3ccc(-c4ccco4)cc3)C2)c[nH]1 12315407 ORMGZOBYMAFDCJ-LJQANCHMSA-N 406.530 4.863 0 50 HJAA CC[C@@H](Nc1ncnc2sc(C(=O)NCc3ccccn3)c(C)c12)c1cccs1 14887666 OXHFBLLEFHJJMB-OAHLLOKOSA-N 423.567 4.949 0 50 HJAA COc1cccc(-c2cccc(NC(=O)C3CCN(C4CCSCC4)CC3)c2)c1 15065034 SZKLXDLVDLXLCP-UHFFFAOYSA-N 410.583 4.908 0 50 HJAA Clc1ccc2cc(CNC[C@H]3CCCO3)c(OCCOc3ccccc3)nc2c1 15066804 XVMINNNFPSHZKI-OAQYLSRUSA-N 412.917 4.615 0 50 HJAA O=C(NC[C@H]1CCCN(Cc2ccc(-n3cccn3)cc2)C1)c1cccc2ccccc12 15078809 IREXNJVAEBSEKX-JOCHJYFZSA-N 424.548 4.668 0 50 HJAA CC(C)NC(=O)[C@@H]1C[C@@H](NC2CCCCCC2)CN1Cc1cccc2ccccc12 23373845 DSEJDZNUMYZIRZ-NOZRDPDXSA-N 407.602 4.620 0 50 HJAA O=c1c2cnc3nc(C4CCCCC4)nn3c2ccn1-c1ccc(Cl)c(Cl)c1 71375981 QTBKEZLJNWVFLY-UHFFFAOYSA-N 414.296 4.783 0 50 HJAA C[C@H](CCC(=O)NCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118915773 HENFUZBSUMHZKR-GBURMNQMSA-N 419.650 4.531 0 50 HJAA O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 225752160 LMWJKRTVEQKHOC-FCIDVOKBSA-N 409.294 4.578 0 50 HJAA O=C1S/C(=C\c2cccc(F)c2)C(=O)N1CNc1ccccc1Br 334163096 LMCQHXICKSOGSZ-DHDCSXOGSA-N 407.264 4.694 0 50 HJAA Cc1ccc2c(c1)N(C(=O)c1ccc3c(c1)C[C@@H](c1ccccc1)OC3=O)C[C@@H](C)O2 747894771 PSOOYPDEAKEWSA-OSPHWJPCSA-N 413.473 4.877 0 50 HJAA Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3N(CCCN(C)C)C(=O)c1csc(C)n1 952973932 VTSRDHOYEVFNJW-NRFANRHFSA-N 410.587 4.713 0 50 HJAA C[C@@]1(c2ccc(C(F)(F)F)cc2)CCCN1C(=O)N[C@@H]1COCc2ccccc21 1470569579 INYXAHHQTDGYMA-CTNGQTDRSA-N 404.432 4.998 0 50 HJAA CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 1776028939 VNCIWNGCMAKKEO-UHFFFAOYSA-N 422.550 4.930 0 50 HJAA CSCCc1nc([C@H]2CC(c3ccccc3F)=NO2)n(-c2ccc(C)c(C)c2)n1 1875348452 QYZCQXZEJOHKPN-HXUWFJFHSA-N 410.518 4.794 0 50 HJAA CC(=O)[C@H](c1cccs1)N(C)C(=O)c1cc(C)n(-c2cccc(C(F)(F)F)c2)n1 2325899575 LSOLBCWCRQCCSK-GOSISDBHSA-N 421.444 4.663 0 50 HJAA COC(=O)c1c(NC(=O)[C@@H](C)Oc2cc(C)c(Cl)c(C)c2)sc(C(C)=O)c1C 1134205 MMDNVZLWXLVBCF-CYBMUJFWSA-N 423.918 4.722 0 50 HJAA CCOC(=O)CCCSc1nc(N)c2c(C)c(Cc3ccccc3)sc2n1 1802992 KHLAQULCEXETJD-UHFFFAOYSA-N 401.557 4.608 0 50 HJAA CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)C(C)C)cc3n2)cc1 1839398 HCCVHMXHSOHVLX-UHFFFAOYSA-N 409.559 4.541 0 50 HJAA Cc1ccccc1NC(=O)Cc1nnc(SCc2ccc(Cl)c(Cl)c2)n1C 2871149 VGCNAOSHSWZWOT-UHFFFAOYSA-N 421.353 4.904 0 50 HJAA CCCC[C@@H](CC)C(=O)OCCOCCOCCOC(=O)[C@H](CC)CCCC 3875638 FRQDZJMEHSJOPU-WOJBJXKFSA-N 402.572 4.539 0 50 HJAA biogenic CC(C)[C@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N1C(=O)c2ccccc2C1=O 4289866 ACTIGTWQXLDRAH-MRXNPFEDSA-N 424.806 4.618 0 50 HJAA Cc1cc(NC(=O)c2cc(-c3ccccn3)nc3ccc(Br)cc23)no1 6428785 FASGRBHQPDMHLH-UHFFFAOYSA-N 409.243 4.608 0 50 HJAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)C2=CCCC2)CC1 11814298 RBHYFDMGVWBGQC-QHCPKHFHSA-N 422.594 4.780 0 50 HJAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(=O)[C@H]2CC23CCC3)CC1 12004858 OSKHWKUXMWZVHE-GOSISDBHSA-N 423.475 4.610 0 50 HJAA CC(C)C(=O)N[C@H](Cc1ccccc1)c1nnc(SCC2CCCCC2)n1C 12186014 QHVDHGSZQSJHMJ-LJQANCHMSA-N 400.592 4.544 0 50 HJAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)[C@H]2CC=CCC2)CC1 12317925 HQECQJUQAGHHNP-VWLOTQADSA-N 417.597 4.987 0 50 HJAA CN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)[C@@H]1CC12CCCC2 12431894 IGYBALRRYNUTNP-NRFANRHFSA-N 422.535 4.999 0 50 HJAA C[C@@H](Cc1cc(C(=O)N(C)Cc2cc(-c3ccccc3)on2)on1)c1ccccc1 14887783 RQOSZQJZUNSKHZ-KRWDZBQOSA-N 401.466 4.948 0 50 HJAA COc1cccc(C(=O)N2CC[C@@H]3[C@H](CCCN3C/C(Cl)=C/c3ccccc3)C2)c1 14990702 UVKLETUKWCDNTQ-OGNQXKLPSA-N 424.972 4.902 0 50 HJAA CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)cc1 18101495 AOCKXCRCXDYRCU-SIQOOTDXSA-N 421.496 4.634 0 50 HJAA COc1cc(-c2[nH]ncc2-c2nc3ccc(C(C)(C)C)cc3[nH]2)cc(OC)c1OC 72473989 LGVYQLOHWNMROL-UHFFFAOYSA-N 406.486 4.943 0 50 HJAA C[C@H]1CC[C@H]2[C@H](C)[C@@H]3CC[C@H]4[C@@H]5C[C@@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@H]4[C@@H]3CN2C1 100038283 NEMWYOKGHGSVSC-MSSYMPDSSA-N 415.662 4.563 0 50 HJAA biogenic,in-vitro C[C@H]1CN(C(=O)Nc2cccc(-c3ncc4n3CCCC4)c2)C[C@@H](c2ccccc2)O1 225679625 VAADSPYFCUMQFI-MBSDFSHPSA-N 416.525 4.880 0 50 HJAA Cc1ccc2nc(SCC(=O)N3CCC[C@H]3c3nc(C(C)C)no3)cc(C)c2c1 952975968 YJSCIEIYFAIGTR-SFHVURJKSA-N 410.543 4.814 0 50 HJAA CC(C)(C)OC(=O)N1CCC[C@](F)(C(=O)Nc2ccc3ccc(Cl)cc3n2)C1 1875316711 CHPCYLUVHYZULO-HXUWFJFHSA-N 407.873 4.566 0 50 HJAA C[C@@H](NC(=O)c1cnc(OCc2ccccc2)cn1)c1ccc(C(F)(F)F)cc1F 1875329934 LNFNQCZYQRMMRD-CYBMUJFWSA-N 419.378 4.705 0 50 HJAA CCc1nc(C)cc(N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N2[C@H]3CC2CCCCC2)n1 2356144797 MPMBJVDEKMANKM-MLNNCEHLSA-N 410.606 4.524 0 50 HJAA Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccncc2)n1CC(C)C 1146792 NURFVYYRCUPYPJ-UHFFFAOYSA-N 415.950 4.689 0 50 HJAA CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc(Cl)c1O 1175629 XMSQCXGAZTXCEB-SXGWCWSVSA-N 407.850 4.820 0 50 HJAA COc1ccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc1 1181534 CECLYAFNMOYDKY-UHFFFAOYSA-N 415.312 4.738 0 50 HJAA CCOc1ccc(OCCOCCOc2ccc(Cl)cc2Br)cc1 2983765 RBNPHUDNTCLMKB-UHFFFAOYSA-N 415.711 4.976 0 50 HJAA O=C(CN1CCc2ccccc2C1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 4698563 HRZSAFRGOHKALQ-UHFFFAOYSA-N 402.338 4.721 0 50 HJAA biogenic,in-vitro O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1C12CC3CC(CC(C3)C1)C2 5091188 LPFANHDQIVJQML-XPPBUWSCSA-N 409.529 4.847 0 50 HJAA O=C(Nc1ccc(F)cc1)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 5893252 CTTNVBVBPALQNP-UHFFFAOYSA-N 404.850 4.532 0 50 HJAA CCN(Cc1cnn(C)c1)Cc1cn(-c2ccc(C)cc2)nc1-c1ccc(F)cc1 12208705 VDWNKLXSUYVXOE-UHFFFAOYSA-N 403.505 4.742 0 50 HJAA COC(=O)c1sc2nc(CN3CCCCC3)ccc2c1NC(=O)C1CCCCC1 12247436 QPJFTZWGTUYKKB-UHFFFAOYSA-N 415.559 4.588 0 50 HJAA COc1ccc(CC(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccc(C)cc2)cc1 12439556 XLBDUVAJBNIKSX-JOCHJYFZSA-N 403.526 4.562 0 50 HJAA O=C(CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1)NCCc1ccccc1 12441968 NQBKLYAYKKNIKK-UHFFFAOYSA-N 411.505 4.619 0 50 HJAA O=c1c(CNCc2ccccc2F)cc2ccc(Cl)cc2n1Cc1ccccn1 19853654 GVSRWTSIZUYFMR-UHFFFAOYSA-N 407.876 4.527 0 50 HJAA CN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)c(Cl)c3)N2C1=S 22018279 DJTCQNZYAWFGFQ-WMZOPIPTSA-N 416.333 4.548 0 50 HJAA COc1cc2c(cc1OC)CN(Cc1coc3c(Cl)cc(Cl)cc3c1=O)CC2 23282049 DQWURXBZPDELRU-UHFFFAOYSA-N 420.292 4.675 0 50 HJAA Cc1ccc2c(C)nc(S[C@@H]3CC(=O)N(c4cccc5ccccc45)C3=O)nc2c1 95532309 HBYQIRCVSHPTPS-OAQYLSRUSA-N 413.502 4.824 0 50 HJAA CC(C)[C@H](NC(=O)c1ccccc1Br)c1nc(-c2ccccc2)no1 334163219 XCECLIVJFPEZSO-INIZCTEOSA-N 400.276 4.626 0 50 HJAA C[C@H](Cc1nc(-c2ccccc2)no1)NC(=O)c1cc(C(F)(F)F)ccc1Cl 1875316487 UOCZHCVCOVCTNS-LLVKDONJSA-N 409.795 4.770 0 50 HJAA O=C(Nc1ccc(Cl)cc1)/C(=C\c1ccco1)NC(=O)c1ccc(Cl)cc1 822237 HMNZOYBCMDQALT-LDADJPATSA-N 401.249 4.996 0 50 HJAA O=C(Nc1nccs1)c1ccc(Oc2ccc(C(=O)Nc3nccs3)cc2)cc1 844877 WERHFAGLNHZASY-UHFFFAOYSA-N 422.491 4.897 0 50 HJAA CC(=O)c1ccc(COC(=O)c2ccc(CS(=O)(=O)c3ccc(C)cc3)cc2)cc1 1124998 SGJLUNSNGMIUKF-UHFFFAOYSA-N 422.502 4.529 0 50 HJAA O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1ccco1 2890819 YWVMDOPMTIDFRD-NRFANRHFSA-N 416.260 4.594 0 50 HJAA O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2)NC1CCCC1 4516671 HJLVADIYJRSVIR-JQIJEIRASA-N 416.477 4.530 0 50 HJAA CCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 5952036 GFBUZDLCXPCTRE-CVEARBPZSA-N 413.495 4.587 0 50 HJAA CCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O 5952043 IQTMGHYLVSRKQO-JKSUJKDBSA-N 415.511 4.811 0 50 HJAA CC(=O)c1cc(CC(=O)N[C@H]2CC(C)(C)Cc3c2cnn3-c2ccc(C)cc2)cs1 12469337 IYHYOHAPJRWYIX-FQEVSTJZSA-N 421.566 4.817 0 50 HJAA O=C(Nc1cccc(-c2cccc(Cl)c2)c1)C1CCN(C(=O)c2cccnc2)CC1 12704231 ZLLDTLNCBBNHPX-UHFFFAOYSA-N 419.912 4.893 0 50 HJAA CN(C(=O)c1csc(-c2cccs2)n1)[C@@H]1CCCN(CCc2ccccc2)C1 12835324 IXRVIFDUGDHLCV-GOSISDBHSA-N 411.596 4.651 0 50 HJAA O=C(CCc1ccccc1)[C@H]1CCCN(C(=O)c2cc(CCc3ccccc3)no2)C1 14996089 GNJPLHOXVGYDBA-QFIPXVFZSA-N 416.521 4.514 0 50 HJAA Cc1cccc(Cn2cc(/C=c3\sc4nc5ccccc5n4c3=O)c3ccccc32)c1 15800393 OJMUMOHNHMQPGH-OYKKKHCWSA-N 421.525 4.768 0 50 HJAA CC(C)CC(=O)[C@@H]1CCCN(C(=O)c2ccc(-c3ccc4ncccc4c3)nc2)C1 67883517 VBXHKNUPFLATMN-OAQYLSRUSA-N 401.510 4.764 0 50 HJAA Cc1nn(C)c(C)c1/C=C1\C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@H]1O 253508527 RPEZSVJLASPKQK-FZKUERHXSA-N 410.602 4.715 0 50 HJAA Cc1c(-c2ccccc2)oc2c(C(=O)Nc3cccc4c3cnn4C)cccc2c1=O 2325749559 PTUXCWRHWLBVKL-UHFFFAOYSA-N 409.445 4.907 0 50 HJAA CN(C)CCCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1nccc2ncccc12 2325822584 CRTKKDADLXFFCE-UHFFFAOYSA-N 417.340 4.531 0 50 HJAA O=C(N[C@H](c1ccc(Cl)cc1)C1CCCC1)[C@H]1CCC[C@@H](N=c2cncc[nH]2)C1 2325849949 GSWJNUUQMSHSBX-DWLFOUALSA-N 412.965 4.570 0 50 HJAA COC(=O)c1c(NC(=O)c2ccc(OC)cc2OC)sc(C)c1-c1ccccc1 676204 FEEAAHYTMSEUDV-UHFFFAOYSA-N 411.479 4.780 0 50 HJAA CC(C)c1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccccc4)nc3c2)cc1 1174995 IXDTUKODWNQXET-UHFFFAOYSA-N 415.522 4.671 0 50 HJAA O=C(/C=C/c1ccc(F)cc1)Nc1cccc(NC(=O)/C=C/c2ccc(F)cc2)n1 2750143 PAPDGYZQJXZGIF-VOMDNODZSA-N 405.404 4.664 0 50 HJAA CCCCC(=O)Nc1cccc(NC(=O)c2ccccc2I)c1 2828483 YUKQFRBVKQEZSN-UHFFFAOYSA-N 422.266 4.672 0 50 HJAA CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)CC1 7387939 CHDSMRIFTAKPES-UHFFFAOYSA-N 415.537 4.787 0 50 HJAA CC1(C)C[C@H](NCc2cc3cc4c(cc3nc2-c2ccc(F)cc2)OCO4)CCO1 12219298 RZNGQEYLYGDBJI-LJQANCHMSA-N 408.473 4.817 0 50 HJAA O=C(CC[C@H]1CCCN(Cc2ccc(C3CCCCC3)s2)C1)N1CCOCC1 14955686 ZDBDLSGJUHTJCA-LJQANCHMSA-N 404.620 4.647 0 50 HJAA O=C(NCc1cccnc1)c1cc(-c2ccccc2)nc2ccc(Br)cc12 17091334 AFOXJPLVFZLKSA-UHFFFAOYSA-N 418.294 4.989 0 50 HJAA COc1ccc(-n2cc(CN(C)[C@H](C)c3ccncn3)c(-c3cccc(F)c3)n2)cc1 55358233 FWCRHJYCKFZIAA-QGZVFWFLSA-N 417.488 4.670 0 50 HJAA CNC(=O)c1cc(Oc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)ccn1 59182076 WACDHHMEVMSODJ-UHFFFAOYSA-N 415.371 4.505 0 50 HJAA in-vitro O=C(Oc1ccc2ccccc2c1)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1 100916393 DJJVLKRFOLAMJI-PTRHGPIFSA-N 411.457 4.595 0 50 HJAA COc1cc(C(=O)N[C@H]2CCCc3c2[nH]c2c(Cl)cccc32)cc(OC)c1OC 169773725 JLBIPNUOTOAQKF-INIZCTEOSA-N 414.889 4.655 0 50 HJAA Cc1ccc([C@@H]2Cn3nc(-c4nc(-c5ccc(Cl)c(F)c5)no4)cc3CO2)cc1 263615726 DVNXHIMVTSJBLT-IBGZPJMESA-N 410.836 4.973 0 50 HJAA COCCn1c(C(=O)N[C@H](c2ccccc2)c2nc3ccccc3[nH]2)cc2ccccc21 334161085 SOIWDXMTWJTPQW-XMMPIXPASA-N 424.504 4.683 0 50 HJAA Cc1cc(=N[C@@H]2C[C@H](NC(=O)C3CC(C)(C)CC(C)(C)C3)C23CCC3)[nH]c(C2CC2)n1 1875338061 MXRLTVQWIWPVRZ-UXHICEINSA-N 424.633 4.776 0 50 HJAA O=C(c1cc(Nc2ccccc2)ncn1)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822805 PZIBTTUAEHAYTI-UHFFFAOYSA-N 408.889 4.557 0 50 HJAA COc1ccc(Br)cc1C(=O)Nc1ccc(NC(=O)c2ccco2)cc1 677379 WHBHVWJCYADVEO-UHFFFAOYSA-N 415.243 4.555 0 50 HJAA CCOC(=O)c1c(N)sc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1C 867639 SMBRFBDIGXESBG-UHFFFAOYSA-N 406.813 4.740 0 50 HJAA CCOC(=O)c1c(NC(=O)CCN2CCCCC2)sc(C)c1-c1ccccc1 947741 CEIXSHHNTHJHFE-UHFFFAOYSA-N 400.544 4.715 0 50 HJAA COc1ccc(OC)c(NC(=O)/C=C/c2ccc(OCc3ccccc3)c(OC)c2)c1 951268 GRVARWNBKIVCHE-GXDHUFHOSA-N 419.477 4.943 0 50 HJAA O=C(C[C@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1ccccc1O 990084 FDYZGDXXSPPBQL-HHHXNRCGSA-N 423.468 4.553 0 50 HJAA Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc(Oc4ccccc4)cc3)ccc12 1181775 ZAOSQRONCSGTPT-UHFFFAOYSA-N 401.418 4.911 0 50 HJAA biogenic CCCOc1ccc(/C=C/C(=O)Nc2sc(C(C)=O)c(C)c2C(=O)OCC)cc1 1778024 TYPMTLSVTGVKIE-FMIVXFBMSA-N 415.511 4.877 0 50 HJAA CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 1886617 FJLGEFLZQAZZCD-MCBHFWOFSA-N 411.473 4.628 0 50 HJAA fda COC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)[C@@]1(C)CC1(Cl)Cl 2091424 COCXXEXJKPGEKN-QGZVFWFLSA-N 414.310 4.733 0 50 HJAA Cc1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C)cc1Cl 2876045 XADBJIOISBZYBK-UHFFFAOYSA-N 411.918 4.656 0 50 HJAA COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(SC)cc2OC)cc1 2876773 DMKGAGIDWKAABO-UHFFFAOYSA-N 422.506 4.930 0 50 HJAA O=C(Nc1ccccc1)OCCOc1ccc(Br)cc1Br 2893389 RGOMYJDEXZQRRC-UHFFFAOYSA-N 415.081 4.839 0 50 HJAA Cc1ccc2nc(C)cc(C(=O)N3CCC[C@](CO)(Cc4ccccc4C)C3)c2c1 12194745 YATZTWOWFFCOKR-SANMLTNESA-N 402.538 4.617 0 50 HJAA CC(=O)c1cc(CN2CCC[C@H](CCC(=O)NCc3ccccc3Cl)C2)cs1 12387139 QHNFEBKDOBNEEP-QGZVFWFLSA-N 418.990 4.913 0 50 HJAA O=C(Nc1ccnn1C1CCN(Cc2ccc(-c3ccccc3)cc2)CC1)C1CC1 12753413 XQBCOZXTEHGGTR-UHFFFAOYSA-N 400.526 4.736 0 50 HJAA O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1CC(c2cccc(Br)c2)=NO1 13961052 BIIIFYPSYYLVCT-HNNXBMFYSA-N 414.086 4.888 0 50 HJAA COc1ccc(-n2nc(C3CC3)c3c(C(F)(F)F)cc(-c4ccn(C)n4)nc32)cc1 20604367 MORITBTVFMXYKN-UHFFFAOYSA-N 413.403 4.726 0 50 HJAA COC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2c3c(C)cc(C)nc3nn12 20615717 AQMQWLVZZBMXQQ-UHFFFAOYSA-N 401.253 4.655 0 50 HJAA COc1cccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cc(OC)ccc2OC)c1 25782499 YYLLTXNKPGOKJC-WIOPSUGQSA-N 416.477 4.955 0 50 HJAA CN(CCc1ccccc1C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21 123213346 YNINFKZFRYHOOB-UHFFFAOYSA-N 401.462 4.808 0 50 HJAA Cc1cccc([C@H]2CCCCCN2C(=O)c2cccc(NC(=O)[C@H]3CCCO3)c2)c1 170630388 JRZNROIBPINRIP-DHIUTWEWSA-N 406.526 4.870 0 50 HJAA CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(Cl)C4=C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 253499887 QQEHDZXXCDSAFE-FLRAOKLBSA-N 406.950 4.544 0 50 HJAA biogenic Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3C[C@@H](C)[C@H](C)C3)c12 435953378 MEIIQKLUCHHQCD-VXGBXAGGSA-N 403.404 4.945 0 50 HJAA C[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc(NC(N)=O)cc1 918573667 JXDUKJUECOFXGV-INIZCTEOSA-N 410.477 4.883 0 50 HJAA CCOCCN(C(=O)c1cc(C(C)C)nc2onc(C)c12)[C@H]1CCc2ccccc21 1438393995 ILRQMSWULOEVJQ-NRFANRHFSA-N 407.514 4.821 0 50 HJAA Cc1ccc(C(F)(F)F)c2c1N(C(=O)[C@@H]1CC(=O)Nc3ccccc31)C[C@H](C)C2 1463361228 OYPUXPVENDVORF-IUODEOHRSA-N 402.416 4.665 0 50 HJAA COc1cccc([C@@H](C)NC(=O)C2CCN(c3nc4ccc(Cl)cc4o3)CC2)c1 1857717846 BGKYCWPVFZHCFI-CQSZACIVSA-N 413.905 4.584 0 50 HJAA Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1 634650 KGLMKLJWFIYFLU-UHFFFAOYSA-N 415.518 4.733 0 50 HJAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1sc(C)c(C)c1C(N)=O 671948 FWVAYPRZSFTIHL-UHFFFAOYSA-N 424.309 4.986 0 50 HJAA O=C(Nc1ccc(Sc2ccc(NC(=O)C(F)(F)F)cc2)cc1)C(F)(F)F 828313 COQSKAUFNSFMGZ-UHFFFAOYSA-N 408.323 4.839 0 50 HJAA Fc1ccc(OCc2ccc(-c3nc4c5c6c(sc5ncn4n3)CCC6)o2)cc1 2789538 QPIRUDWAULNCDO-UHFFFAOYSA-N 406.442 4.806 0 50 HJAA COc1cc(CN[C@H]2CCCC[C@@H]2C)cc(I)c1OC(C)C 2883763 XUEKKNSCRCBAOL-BBRMVZONSA-N 417.331 4.755 0 50 HJAA CC1(C)Cc2c(ccc3ccccc23)C(N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)=N1 4027532 OVPAWNHGQLHHAC-HSZRJFAPSA-N 411.505 4.688 0 50 HJAA biogenic CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3CC[C@@]2(O)[C@@H](C)OC(C)=O)C1 5276096 RHKDPTWPOLFLCS-HFZUQMIGSA-N 418.574 4.564 0 50 HJAA O=C(NCc1cccnc1)[C@@H]1CC12CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2 11995777 CGIIVYTUIOHTPY-SANMLTNESA-N 423.560 4.571 0 50 HJAA C[C@@H]1CC[C@H]2C(=O)N(c3ccc(OCC(=O)c4ccc(Cl)cc4)cc3)C(=O)[C@@H]2C1 17987279 LEZYHQGRQYEYKG-JSNMRZPZSA-N 411.885 4.527 0 50 HJAA CCOC(=O)c1nc(C(Cl)(Cl)Cl)n(-c2ccc(Cl)cc2Cl)n1 25761563 GMBRUAIJEFRHFQ-UHFFFAOYSA-N 403.480 4.578 0 50 HJAA biogenic,in-vitro C[C@H](c1ccccc1)N1CCn2c(nc3cc(NC(=O)c4cccs4)ccc32)C1 52671672 HXQGZRIPOTUXCY-MRXNPFEDSA-N 402.523 4.927 0 50 HJAA CCCCN(C)C(=O)c1nc2ccccn2c1CNC[C@@]1(c2ccccc2)CC1(C)C 55042688 BKZMYPOKJQMJPG-AREMUKBSSA-N 418.585 4.664 0 50 HJAA CCOc1c(Br)cc(/C=C/c2nc(/C=C/C(=O)O)cs2)cc1OC 170617536 BESZNHAXYBNJAB-YDFGWWAZSA-N 410.289 4.581 0 50 HJAA O=C(Cn1ccc(-c2nccs2)n1)N(Cc1ccco1)C12CC3CC(CC(C3)C1)C2 225501158 HQDJMIJEDSJTGJ-UHFFFAOYSA-N 422.554 4.597 0 50 HJAA Cc1cc(C)c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccs4)[C@H]3C2=O)c(C)c1 245309777 GGXVKOKJHJWILE-CEMLEFRQSA-N 418.518 4.724 0 50 HJAA CCOc1cc(C(=O)N(C)C)ccc1NC(=O)N1C[C@H](c2ccccc2)[C@H]2CCC[C@H]21 477108210 MNMBPTOSTRQVCP-KCZVDYSFSA-N 421.541 4.587 0 50 HJAA COc1ccccc1[C@@]1(C)C[C@H]1NC(=O)c1cc(-c2ccncc2)nc2ccccc12 741606287 SJDQKOUBBUFTHC-AOYPEHQESA-N 409.489 4.765 0 50 HJAA CN(C(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)C1CCCCC1 827029 NLLNTKSMRZHNFE-UHFFFAOYSA-N 408.449 4.881 0 50 HJAA O=C(COc1ccc(C(=O)NCCc2ccccc2)cc1)Nc1cccc2ccccc12 959602 DTRVPEKDNIXYAA-UHFFFAOYSA-N 424.500 4.830 0 50 HJAA COc1ccc(CC(=O)N[C@H](c2ccccc2)c2ccc(Br)cc2)cc1 1071934 UENBYBOBQKXKCA-JOCHJYFZSA-N 410.311 4.906 0 50 HJAA O=C(Oc1ccc2ccccc2c1)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 1123933 XDOVVRSHVNJNIN-MRXNPFEDSA-N 410.267 4.561 0 50 HJAA Cc1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)cc3)c2)c1 1177360 JRQGKGNCXDEWRL-UHFFFAOYSA-N 400.887 4.702 0 50 HJAA Cc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=N3)cc1 2256569 SCNMAJFBWPLJQU-BJKOFHAPSA-N 410.452 4.938 0 50 HJAA Cc1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](C1CC1)N2C(=O)c1cc(-c2ccccc2)on1 2803156 GJSUIHBCHFDFLD-WMZOPIPTSA-N 416.403 4.779 0 50 HJAA CCCc1nc2ccc(I)cc2c(=O)n1-c1ccccc1Cl 2813520 CSVONQMOLHWWHM-UHFFFAOYSA-N 424.669 4.596 0 50 HJAA COCCCNc1oc(-c2cccc(C)c2)nc1S(=O)(=O)c1ccc(Cl)cc1 2866631 OLVSWWDRAMBONR-UHFFFAOYSA-N 420.918 4.585 0 50 HJAA COc1ccc(CCN(Cc2[nH]c3ccccc3c2C)CC2CCN(C)CC2)cc1 11950519 QZKILMXQIYHSCE-UHFFFAOYSA-N 405.586 4.871 0 50 HJAA Cc1ccc(C[C@@]2(CCC(=O)NCC3(c4ccccc4)CCCC3)CCC(=O)N2)cc1 12217388 JVCAAADFVCKOSM-HHHXNRCGSA-N 418.581 4.595 0 50 HJAA COc1cc(OC)cc(C2=NN(C(=O)c3ccccc3)[C@@H](c3cccc(OC)c3)C2)c1 170615701 QXMRJNYWSKEULX-XMMPIXPASA-N 416.477 4.704 0 50 HJAA COc1ccc(C2=N[C@H](c3ccc(OC)c(OC)c3)N3[C@@H]2[C@H]3c2ccccc2)cc1 254845720 YTMXFEJNAOYJAH-YOUSSANPSA-N 400.478 4.639 0 50 HJAA Fc1ccc([C@@H]2Cn3cnc(-c4nc(-c5ccc(Cl)c(F)c5)no4)c3CO2)cc1 263617091 MARINNXHGHKIOO-KRWDZBQOSA-N 414.799 4.803 0 50 HJAA Cc1cccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OCCN(C)C)cc2)c1 888095702 CHAACKUUBQFRIX-XMMPIXPASA-N 401.510 4.707 0 50 HJAA CC(C)(C(=O)OCCc1cncs1)[C@@H](O)c1cccc(OCc2ccccc2)c1 2325736031 LQBUZIJUQYXUPS-NRFANRHFSA-N 411.523 4.568 0 50 HJAA Cc1c(Br)cccc1C[C@@H](CO)CN[C@@H](CC(C)C)c1ccncc1 2325841735 FERZIJIBEGYUFZ-UTKZUKDTSA-N 405.380 4.681 0 50 HJAA COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCCC[C@H]4C)c3N2)c1 884206 TYPHZDMKCNQLCF-BVGQSLNGSA-N 422.451 4.567 0 50 HJAA COC(=O)c1ccc(Cn2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)cc1 955638 QFKPYRXKQOXMSS-UHFFFAOYSA-N 410.882 4.613 0 50 HJAA CC(C)n1c2ccccc2c2nnc(SCC(=O)Nc3ccc(F)c(F)c3)nc21 969353 OGLGZWGTHKPEEB-UHFFFAOYSA-N 413.453 4.569 0 50 HJAA Cc1ccccc1OCC(=O)Nc1nc(-c2ccc(Br)cc2)cs1 1204096 CCSHAUVKXWCIPA-UHFFFAOYSA-N 403.301 4.899 0 50 HJAA COc1cc(NC(=O)c2cccc(Br)c2)ccc1NC(=O)c1ccco1 1217658 WXNIZPVNAZGSQX-UHFFFAOYSA-N 415.243 4.555 0 50 HJAA O=C(Nc1ccc(F)cc1)[C@H]1CC=CC[C@@H]1C(=O)OCC(Cl)=C(Cl)Cl 1233706 NWOUSTDTERBBFI-STQMWFEESA-N 406.668 4.775 0 50 HJAA O=C(Nc1cccc(F)c1)[C@H]1CC=CC[C@H]1C(=O)OCC(Cl)=C(Cl)Cl 1233724 OYYQNHYQOYTKFO-QWHCGFSZSA-N 406.668 4.775 0 50 HJAA Cc1cc(C(=O)NC[C@H]2Cc3cc(Cl)cc(-c4ccc5[nH]ccc5c4)c3O2)no1 12028415 QXIKDZSTVKELHW-QGZVFWFLSA-N 407.857 4.518 0 50 HJAA Cc1cccnc1-c1ccc2c(c1)C[C@@H](CNC(=O)Cc1c(F)cccc1Cl)O2 12157789 XSVKGXYHCDNYAG-KRWDZBQOSA-N 410.876 4.512 0 50 HJAA O=C(Nc1ccc(Oc2cccnc2)cc1)[C@H]1CCCCN1CCc1ccccc1 12439590 ZEKLKLLHCAWHRD-XMMPIXPASA-N 401.510 4.910 0 50 HJAA Cc1ccccc1N1CCCN(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)CC1 12448394 JCYNIVLMDMDZOH-UHFFFAOYSA-N 416.447 4.776 0 50 HJAA O=C(Nc1ccc2c(c1)CCC2)N1CCN(Cc2ccc(Cl)cc2Cl)CC1 20494107 YVNLAIQFSMZNHS-UHFFFAOYSA-N 404.341 4.832 0 50 HJAA C[C@@H](NC(=O)[C@@]12C[C@H]3CC[C@@]1(C)[C@@]3(C)CN2C(=O)NC1CCCCC1)c1ccccc1 253390765 XCVULRGALGCZBK-GWAMPVSQSA-N 423.601 4.787 0 50 HJAA CC(=O)O[C@@H]1C=C2CC[C@@H]3[C@@H]4CC[C@](OC(C)=O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 253534432 JNZLFQBVNULBKB-HUVRVWIJSA-N 416.558 4.772 0 50 HJAA O=C(c1ccc(N2CCCC2)c(Cl)c1)N1CCC[C@@H]1c1nc2ccc(F)cc2[nH]1 826608066 YENXKVFJXQGLIL-HXUWFJFHSA-N 412.896 4.933 0 50 HJAA COc1ccc(Oc2ccc(NC(=O)C3CCN(C(=O)C4CCCC4)CC3)cc2)cc1 952863593 UVILWVLNQYUMGS-UHFFFAOYSA-N 422.525 4.855 0 50 HJAA COc1ccc(Cl)cc1NC(=O)Cc1ccc(N(C)C(=O)Cc2ccccc2)cc1 1858107638 GTEIJXCPNSIVBV-UHFFFAOYSA-N 422.912 4.735 0 50 HJAA Cc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ncccc4o3)ccc2C)c1 660490 ONALOKNTZBAYSD-UHFFFAOYSA-N 402.479 4.633 0 50 HJAA COC(=O)c1cc2ccccc2c(-c2c(O)c(C(=O)OC)cc3ccccc23)c1O 2556293 SCOGIYZPQMECLW-UHFFFAOYSA-N 402.402 4.644 0 50 HJAA CCOC(=O)c1c(NC(=O)CC23CC4CC(CC(C4)C2)C3)sc(C(=O)OC)c1C 5065165 OQCHTFUMXWGHHL-UHFFFAOYSA-N 419.543 4.565 0 50 HJAA Cc1cc(C(F)(F)F)n2nc(-c3nnc(C45CC6CC(CC(C6)C4)C5)o3)cc2n1 6527926 CMXUAKAOBMRUQJ-UHFFFAOYSA-N 403.408 4.574 0 50 HJAA CSc1ccccc1OCc1cc(C(=O)N2CCCC[C@H]2c2nccs2)no1 11878409 XLZVCRNHMQTGQB-INIZCTEOSA-N 415.540 4.799 0 50 HJAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2occc2C)c1OC 12714019 AVRAJKFEFVDKGO-JOCHJYFZSA-N 416.477 4.874 0 50 HJAA CCOc1cccc(CNC[C@H]2C[C@@](C)(CO)N(CC)[C@H]2c2ccc(Cl)cc2)c1 12760657 DECUWLJCZKDOJF-QDSKXPNFSA-N 416.993 4.662 0 50 HJAA CCc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCc2cnccn2)cc1 14957217 PYHPPFGQBNCENS-AREMUKBSSA-N 410.521 4.627 0 50 HJAA CCOc1ccccc1-c1cc(C(=O)N2CCN(CC)CC2)c2cc(Cl)ccc2n1 55070036 GVGGHYCMUGNBBG-UHFFFAOYSA-N 423.944 4.732 0 50 HJAA Cc1c([C@H](C)NCc2ccc(Oc3ncccn3)cc2)cnn1-c1cccc(F)c1 82039289 WCEMBQUPXOCUGL-INIZCTEOSA-N 403.461 4.753 0 50 HJAA O=C(Nc1ccc(Br)cc1)[C@@H]1[C@H]2CC[C@@H]3[C@@H](CC[C@H]21)C3(Cl)Cl 239310273 IHGXONDQOAQJQW-KHMAMNHCSA-N 403.147 5.244 0 50 HJAA O=C(N[C@H]1CCCN(c2ncc(C(F)(F)F)cc2Cl)C1)c1ccc(Cl)cc1 263639664 CKKOYSKULNBXSA-AWEZNQCLSA-N 418.246 4.806 0 50 HJAA C[C@H](SCc1nnnn1CC(F)(F)F)c1ncc(-c2ccc(Cl)cc2)o1 432247452 SOGQAPCPABECTD-VIFPVBQESA-N 403.817 4.538 0 50 HJAA COc1cc2c(cc1OC)[C@H](NC(=O)c1nc(C)sc1-c1ccc(F)cc1)CC2 888103924 LFRDMGQQAJDQCQ-QGZVFWFLSA-N 412.486 4.692 0 50 HJAA C[C@H]1C[C@@H](C)CN([C@@H](C)CNC(=O)c2cc(-c3ccccc3)nc3ccccc23)C1 1775964795 DHRREHWOARMXKO-ZCNNSNEGSA-N 401.554 4.998 0 50 HJAA COc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc(OC)c1OC 668692 QUVAEKKRNIELDM-QFIPXVFZSA-N 408.429 4.623 0 50 HJAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c(C)c1 673958 FMDCMRMFEUGULI-UHFFFAOYSA-N 408.523 4.676 0 50 HJAA COc1ccc(OC)c([C@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCCC4)c3C)C2)c1 1080592 IJCXBABRDAPANM-OAHLLOKOSA-N 411.498 4.743 0 50 HJAA Cc1ccc(N2C(=O)N=C(O)[C@@](CCc3ccccn3)(Cc3cccs3)C2=O)cc1 1127422 XSPJDXNPANEXEV-HSZRJFAPSA-N 419.506 4.737 0 50 HJAA COc1cc(C(=O)Nc2ccc(F)c(Cl)c2)c(Br)c(OC)c1OC 1127696 LBOBIEUCARVSGX-UHFFFAOYSA-N 418.646 4.520 0 50 HJAA CCCCOC(=O)c1ccc(N[C@@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)cc1 2667023 PZRSXKSTPVGYCU-HNNXBMFYSA-N 423.768 4.914 0 50 HJAA Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C)c2)cc1 3130913 XXHRPFMWMONJAW-UHFFFAOYSA-N 404.495 4.791 0 50 HJAA O=C(CSc1ccncc1)N1CCC[C@@H](c2ncncc2-c2ccccc2Cl)C1 11882509 DOIPLAHDGVQWLH-MRXNPFEDSA-N 424.957 4.690 0 50 HJAA CN(Cc1ccccc1Cl)C(=O)c1cn(C(c2ccccc2)c2ccccc2)nn1 12595364 ZBLFQGRVGNIMIS-UHFFFAOYSA-N 416.912 4.841 0 50 HJAA O=C(CCC1CCN(Cc2cccc3c2OCO3)CC1)Nc1ccccc1Cl 15077713 FNDMHGVRHSLVJZ-UHFFFAOYSA-N 400.906 4.700 0 50 HJAA CC(C)CC(=O)[C@H]1CCCN(C(=O)c2ccc(-c3cccc4cccnc34)nc2)C1 67688865 VYYNDJHRLKFYEZ-FQEVSTJZSA-N 401.510 4.764 0 50 HJAA O=C(c1ccoc1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@@H]1CCCO1 299763052 OLQPMIQNYLDCHD-QHCPKHFHSA-N 423.484 4.862 0 50 HJAA O=C(c1onc2c1CCCC2)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1F 426589738 HPQISZCROPVOLL-HSZRJFAPSA-N 415.468 4.962 0 50 HJAA CC(C)c1c(C(=O)N[C@@H](C)c2cccc(-n3cccn3)c2)cnn1-c1ccc(F)cc1 465192064 AXWOTNHBGOJYIC-KRWDZBQOSA-N 417.488 4.812 0 50 HJAA O=C(Nc1ccc2c(c1)CCC2)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N2 919275 OVPGYWZFHRXAJJ-MAUKXSAKSA-N 416.403 4.877 0 50 HJAA COc1ccc(-c2cc(C(=O)NCc3ccc(F)cc3)c3ccccc3n2)c(OC)c1 995932 MEKFFJKQDYUEMV-UHFFFAOYSA-N 416.452 4.988 0 50 HJAA Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1C 1049319 YGRMBFOAMYOIPP-UHFFFAOYSA-N 407.326 4.828 0 50 HJAA CC1=C(C(=O)Nc2cccc(C)c2C)[C@H](c2c(Cl)cccc2Cl)NC(=O)N1 1156934 YQIIDYQODKWQQV-GOSISDBHSA-N 404.297 4.877 0 50 HJAA Cc1nn(CCCn2c(SCc3ccccc3)nc3ccccc3c2=O)cc1Cl 2733875 WOGNIVWKEZTREW-UHFFFAOYSA-N 424.957 4.937 0 50 HJAA O=C(C1CCN(Cc2cccnc2)CC1)N(CCc1ccccc1)Cc1ccccc1 4662575 VHEKQNBSFGNPSN-UHFFFAOYSA-N 413.565 4.565 0 50 HJAA Cc1ccc2nc(NC(=O)CSc3nnc(-c4cccc(F)c4)o3)sc2c1 4834900 FFOFNVFHCJNMKO-UHFFFAOYSA-N 400.460 4.525 0 50 HJAA Cc1nc2ccc(C(=O)N(C)C[C@H]3CCCN(CCc4ccc(Cl)cc4)C3)cc2[nH]1 11663315 VKXRIAOPWOHBPB-LJQANCHMSA-N 424.976 4.551 0 50 HJAA O=C(c1ccccc1)[C@@H]1CCCN(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)C1 11717587 BJNIYUKNFMKNOY-QGZVFWFLSA-N 415.415 4.850 0 50 HJAA c1csc(CN(CC2CCN(C3Cc4ccccc4C3)CC2)C[C@@H]2CCCO2)c1 11816566 XAYPQRFJHUVAHF-DEOSSOPVSA-N 410.627 4.609 0 50 HJAA O=C(NC[C@H]1Cc2cc(Cl)cc(-c3ccc4[nH]ccc4c3)c2O1)c1cccnc1 12121916 HRHLDVNXMXYATM-LJQANCHMSA-N 403.869 4.617 0 50 HJAA Cc1nc(NCc2ccc3c(c2)OCCO3)sc1-c1ccn(Cc2ccsc2)n1 14963230 CZEQRLLUFIINNM-UHFFFAOYSA-N 424.551 4.808 0 50 HJAA COP(=O)(OC)C1(O)[C@H]2CCC[C@H]1[C@@H](c1ccccc1)N[C@@H]2c1ccccc1 169617490 FVURVDZRDOAWTJ-UWHLTILDSA-N 401.443 4.663 0 50 HJAA CC(C)=C[C@@H]1[C@@H](C(=O)N2CCCN(C(=O)Nc3cccc(Cl)c3)CC2)C1(C)C 170604456 MCBJBFHNCUKGSL-MOPGFXCFSA-N 403.954 4.645 0 50 HJAA COC(=O)c1sc(N2CCCC[C@H]2c2nc(-c3ccccc3)c[nH]2)nc1Cl 170619651 DJODOLIFBVDYMZ-AWEZNQCLSA-N 402.907 4.705 0 50 HJAA Cc1ccc2c(-c3ccccc3)nc(NNC(=S)NCCc3ccccc3)nc2c1 170619969 BNXMXOXYNHFLHD-UHFFFAOYSA-N 413.550 4.639 0 50 HJAA C[C@H]1CCN(C(=O)c2ccc3noc(-c4ccc(F)cc4)c3c2)C[C@H]1n1ccnc1 438197335 IAFIICFXYINZLG-YCRPNKLZSA-N 404.445 4.554 0 50 HJAA Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)[C@H]1CCCc2c1[nH]c1ccccc21 952868522 AVUPGNDRVSQZHE-FQEVSTJZSA-N 401.510 4.771 0 50 HJAA COc1ccc(-c2cc(NC(=O)c3cc(-c4ccccc4Cl)no3)ncn2)cc1 1875357159 VKUZBLOHHGJWNO-UHFFFAOYSA-N 406.829 4.713 0 50 HJAA CCOC(=O)c1cc(C(=O)c2ccc(OC)cc2)n2cnc(-c3cccc(C)c3)cc12 633110 KWYSLKXMXAEULQ-UHFFFAOYSA-N 414.461 4.726 0 50 HJAA COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(OCC(C)C)cc1 2218235 UJHCTCLLTJXJAZ-UHFFFAOYSA-N 408.454 4.828 0 50 HJAA CCOC(=O)c1sc2nc3c(cc2c1NC(=O)c1ccccc1)COC(C)(C)C3 4550605 ZNUQDRDHQGYVJG-UHFFFAOYSA-N 410.495 4.577 0 50 HJAA COc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1 12193192 GREUMNGTKWBCJQ-PXDATVDWSA-N 416.477 4.955 0 50 HJAA O=C(CC1=CCCCC1)N1CCC[C@@H](CNC(=O)C2(c3ccc(Cl)cc3)CC2)C1 12300260 AWPJOLIRCXPIOB-IBGZPJMESA-N 414.977 4.617 0 50 HJAA CC(=O)N1CC2=C(C1=O)[C@H](c1ccccc1)c1cn(CCC(C)C)c3cccc(c13)N2 263585300 HDCIOAFJSKFUBD-HSZRJFAPSA-N 413.521 4.888 0 50 HJAA biogenic O=C([C@H]1CCc2[nH]nc(C(F)(F)F)c2C1)N1C[C@H](c2ccccc2)c2ccccc21 444510828 HBXBHKCLDGKXJW-MAUKXSAKSA-N 411.427 4.712 0 50 HJAA c1ccc(-c2noc([C@H]3CCCN(Cc4cc(CN5CCCC5)cs4)C3)n2)cc1 829070316 OLYWVHQQONNFTA-FQEVSTJZSA-N 408.571 4.774 0 50 HJAA CC(=O)c1ccc(O[C@@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)cc1 941200 USQNTCZUWMAHMQ-VWGXWWAPSA-N 412.700 4.794 0 50 HJAA CCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cccc4ccccc34)cc12 1120969 GAIBUAPIYNBYTJ-UHFFFAOYSA-N 409.463 4.872 0 50 HJAA Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCCc4ccccc4)c3n2)cc1 2304015 XJDUVAJUUXYZTF-UHFFFAOYSA-N 424.426 4.696 0 50 HJAA COC(=O)c1sc2cc(NC(=O)c3cccc(OC)c3OC)ccc2c1Cl 2798558 PXOQGZKUABAIIS-UHFFFAOYSA-N 405.859 4.611 0 50 HJAA Cc1ccc(C(C)C)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2C)CC1 2853674 JXBXRLBCXYRHNM-UHFFFAOYSA-N 406.979 4.591 0 50 HJAA COc1ccc(-c2c(Cc3ccccc3)nn3c(=O)cc(Cc4ccccc4)[nH]c23)cc1 5019288 PJUOFHOZOLCYLO-UHFFFAOYSA-N 421.500 4.880 0 50 HJAA Cc1cccnc1-c1cccc2c1O[C@H](CNC(=O)CCc1ccccc1Cl)C2 11790498 PTWVLFKRKPTUIQ-IBGZPJMESA-N 406.913 4.763 0 50 HJAA Cc1noc(C)c1C(=O)NC[C@@H]1Cc2cc(Cl)cc(-c3ccc4[nH]ccc4c3)c2O1 12024641 CDQKVCOPNINTJL-SFHVURJKSA-N 421.884 4.827 0 50 HJAA O=C(C1CCC1)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(F)ccc32)CC1 12053992 FMDBUMPKXLGUHP-UHFFFAOYSA-N 421.472 4.535 0 50 HJAA COc1cccc(CN2CCC[C@]3(CCN(C(=O)CCCCc4ccccc4)C3)C2)c1 12432943 NWCQIJDFLHJSAE-MHZLTWQESA-N 420.597 4.923 0 50 HJAA Cc1ccc(OCC(=O)Nc2ccc3c(c2)nc2n3CCN(C3CCCCC3)C2)cc1 55236335 OYJIBJYEJDECEP-UHFFFAOYSA-N 418.541 4.511 0 50 HJAA CCN(CC)C(=O)c1cccc(OC(=O)c2ccccc2NC(=O)OC(C)(C)C)c1 170609476 MOTWVALQPCGKPQ-UHFFFAOYSA-N 412.486 4.735 0 50 HJAA CSc1cccc(NC(=O)c2nnn(Cc3ccccc3F)c2-c2ccncc2)c1 206647730 YSFOQNCYTHKNBM-UHFFFAOYSA-N 419.485 4.502 0 50 HJAA Cc1ccc(-n2ncc(C(=O)N3CC[C@H]4[C@H](C(F)(F)F)[C@@H]43)c2C2CC2)cc1Cl 239722556 CDISECXJXZKZIW-QANKJYHBSA-N 409.839 4.734 0 50 HJAA CC(=O)OC[C@H](OC(C)=O)[C@@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]21C 257350093 URKJWXDOTCRSDL-QBTNRFHPSA-N 420.590 4.645 0 50 HJAA COC[C@H](c1ccc(Cl)cc1)N(C)C(=O)CCCc1nnc(-c2ccccc2)o1 490752047 RTEVEKONOQOGMS-LJQANCHMSA-N 413.905 4.559 0 50 HJAA Cn1c(C(=O)N2C[C@H](C(C)(C)C)O[C@H](c3ccccc3)C2)cnc1-c1ccccc1 2100543153 NDBHKJZOVYMHKV-FCHUYYIVSA-N 403.526 4.716 0 50 HJAA COC(=O)C1=CN(c2ccc(C)c(C)c2)C=C(C(=O)OC)C1c1ccc(Cl)cc1 1122719 HODNRFSEIFUPBE-UHFFFAOYSA-N 411.885 4.674 0 50 HJAA Cc1cccc(-n2c(SCC(=O)NCc3ccccc3)nnc2-c2ccccc2)c1 2507719 LKPKPPWBMFKCKK-UHFFFAOYSA-N 414.534 4.651 0 50 HJAA O=C(O)C[C@@H](Cc1ccc(Cl)cc1)C(=O)NCCC12CC3CC(CC(C3)C1)C2 4698246 OIDRSYZHAHJTOX-GYVBGXKYSA-N 403.950 4.696 0 50 HJAA CN(CC[C@@H]1CCCCO1)Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2 11769768 KPFORANFLGMYAZ-QFIPXVFZSA-N 419.525 4.659 0 50 HJAA O=C(C1CCCCC1)N(Cc1ccc(OC[C@@H]2CCCO2)cc1)Cc1cccnc1 12035288 CZMIGEXACHJAOW-DEOSSOPVSA-N 408.542 4.749 0 50 HJAA CCn1cc(CNCc2cn(-c3ccc(OC)cc3)nc2-c2ccccc2Cl)cn1 12303410 GUEZQPJRCPTIQX-UHFFFAOYSA-N 421.932 4.708 0 50 HJAA CC(=O)c1cc(C(=O)N2CCC[C@H](CCC(=O)Nc3ccc(F)cc3C)C2)cs1 12438017 MEZXNWUMNVBUEN-MRXNPFEDSA-N 416.518 4.669 0 50 HJAA CCN(C[C@H]1CCCN(CCc2cccc(OC)c2)C1)C(=O)CCc1ccccc1C 12476412 NTIQAOZHPUQMSP-DEOSSOPVSA-N 422.613 4.739 0 50 HJAA CC[C@@H](Oc1ccc(Br)cc1Cl)C(=O)Nc1nnc(C2CC2)s1 15919257 JDFSXIGDDGTTLY-LLVKDONJSA-N 416.728 4.628 0 50 HJAA O=C([C@@H](Sc1ccccc1)c1ccccc1)N1CCN(Cc2ccccc2)CC1 19791402 JLDSCBGMMWJKRU-DEOSSOPVSA-N 402.563 4.864 0 50 HJAA CC(C)n1c(C(F)(F)F)nc2cc(C(=O)N(C)[C@@H]3[C@H]4CCO[C@@H]4C3(C)C)ccc21 170636611 SJIKECIKEAXFPB-XYPHTWIQSA-N 409.452 4.522 0 50 HJAA C[C@H](CCC(=O)O)[C@@H]1CC[C@H]([C@@H]2CC[C@@H]3CCCC[C@]3(C)[C@H]2C(=O)O)[C@]1(C)C(=O)O 254909196 YNMXEGGDGUBZKG-OFHXVDKFSA-N 422.562 4.912 0 50 HJAA Cc1cnn(CC2CCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)c1 437587947 AKRWPHNSDYXSEU-UHFFFAOYSA-N 400.832 4.808 0 50 HJAA Cc1cc(-c2cc(S(=O)(=O)N[C@@H](CC(C)(C)C)c3cccnc3)c(C)s2)on1 825300567 MJEVAMSNNZQPAL-INIZCTEOSA-N 419.572 4.871 0 50 HJAA Cc1ccc(-c2cc(C(=O)N(Cc3ccc[nH]3)c3ccc(N(C)C)cc3)n[nH]2)cc1C 1466160538 UVRCHPREJMCWIO-UHFFFAOYSA-N 413.525 4.935 0 50 HJAA Cc1cccc(-c2nnc(SCC(=O)c3ccc(Br)cc3)n2C)c1 687441 FGQNTTDLZUFPJS-UHFFFAOYSA-N 402.317 4.528 0 50 HJAA COc1cc2c(cc1OC)[C@@H](C)N(C(=O)C(c1ccccc1)c1ccccc1)CC2 799860 OKDLGQDNHVREDD-GOSISDBHSA-N 401.506 4.982 0 50 HJAA biogenic CCc1ccc(N2C[C@H](C(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)cc1 1128828 JSBCQQXNBNKXTF-CYBMUJFWSA-N 410.823 4.913 0 50 HJAA Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NS(=O)(=O)c1ccc(Cl)cc1 2767571 YVDZWOVTGYHEIH-UHFFFAOYSA-N 410.326 4.656 0 50 HJAA O=C(Nc1ccc2c(c1)CCC2)c1ccn(COc2c(Cl)cccc2Cl)n1 2794458 PSSVQRSBEXHIKP-UHFFFAOYSA-N 402.281 4.967 0 50 HJAA O=C(Nc1ccccc1)[C@@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2 4820704 IOAJEGDZVOBWKK-OJNXCIKNSA-N 402.538 4.569 0 50 HJAA Cc1nn(C)c(C)c1CN(C)C(=O)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 6526181 NGMTZQPKHTZMFY-UHFFFAOYSA-N 419.916 4.573 0 50 HJAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2NCc1ccc2c(c1)OCCO2 11662644 TYMOZEBBHAFNSA-FQEVSTJZSA-N 403.526 4.755 0 50 HJAA CC[C@@H](C)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2cnn(CC)c2)cc1 20608241 AKMZAWJRBKCADA-LJQANCHMSA-N 411.571 4.808 0 50 HJAA Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NCc1cc2ccccc2nc1N1CCOCC1 952979213 HRVNJDGIDISYQV-QHCPKHFHSA-N 417.553 4.772 0 50 HJAA CCc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ncccc4o3)ccc2C)cc1 1070834 GGWWYOJNHYKROO-UHFFFAOYSA-N 416.506 4.887 0 50 HJAA O=S(=O)(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccc2c(c1)OCCO2 1121822 SBNLWNZRJZEPSR-UHFFFAOYSA-N 417.870 4.704 0 50 HJAA Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2cccc(C)c2C)cc1 1131174 ZTLLOJGCBXWEDX-UHFFFAOYSA-N 408.523 4.689 0 50 HJAA CCOc1ccccc1Nc1nnc(-c2cc3cccc(OCC)c3oc2=O)s1 1167629 MPJBUCFVQDVGNS-UHFFFAOYSA-N 409.467 4.853 0 50 HJAA CCOc1cccc([C@@H]2Nc3ccccc3-c3nnc(SCC)nc3O2)c1OC 1171651 JZSWARGJZZZDQG-LJQANCHMSA-N 410.499 4.561 0 50 HJAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccc(Cl)cc2)CC1 2736829 JWSQLIGHPFPZDT-ZDUSSCGKSA-N 413.732 4.763 0 50 HJAA O=C1OC(c2ccccc2)=N/C1=C/c1cccc(OC(=O)c2ccc(Cl)cc2)c1 2825441 SRESJWNUTGHITA-XSFVSMFZSA-N 403.821 4.904 0 50 HJAA COc1ccc(-n2ncc([C@H](C)NCc3ccc(-n4cccn4)cc3C)c2C)cc1 12209317 NGVPFMYPTHUHPL-SFHVURJKSA-N 401.514 4.534 0 50 HJAA Cc1nc(C)c(CC(=O)N[C@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2C)s1 12469736 CMYQBYBVVIILIM-SFHVURJKSA-N 408.571 4.626 0 50 HJAA CN1CCN(C(=O)c2ccc3oc(Cc4ccccc4)nc3c2)C[C@@H]1c1ccccc1 19788733 BMNFKIUBKYUBDX-HSZRJFAPSA-N 411.505 4.548 0 50 HJAA Cc1ccc(CNC(=O)c2cccc(OC3CCN(CCc4ccccc4)CC3)c2)o1 20203383 HGTSISVVDICLRM-UHFFFAOYSA-N 418.537 4.604 0 50 HJAA COc1ccc2cc(C(=O)[C@@H]3CCCN(Cc4c(C)nc5sccn45)C3)ccc2c1 55575920 ZNKZMFHDUSCMPF-HXUWFJFHSA-N 419.550 4.961 0 50 HJAA CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1cc(C(C)C)c(OC)cc1C 96288036 UWGMRDRTYCMFIL-JOCHJYFZSA-N 424.566 4.620 0 50 HJAA CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(Oc4ccc(Br)cc4)cc3)C(=O)[C@@H]21 101877913 CZQMVJIXOKQYHH-LGWHJFRWSA-N 424.294 4.943 0 50 HJAA Cc1cc(NC(=O)N[C@@H](C)c2cccc3ccccc23)ccc1N1C(=O)CCC1=O 170626302 RHABYYXJJLJRPJ-INIZCTEOSA-N 401.466 4.684 0 50 HJAA COc1ccccc1[C@@H]1CC(c2ccc(C)cc2)=NN1S(=O)(=O)c1ccccc1C 328596871 AZQJNVNPKYLKDG-QFIPXVFZSA-N 420.534 4.852 0 50 HJAA N[C@H]1CCc2cc(C(=O)Nc3ccsc3-c3ccc(Cl)cc3)ccc2NC1=O 2325860346 DJAIUZNFJXMMOQ-INIZCTEOSA-N 411.914 4.533 0 50 HJAA Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2)cc1C 881442 DMGKMZWQQYMMJH-UHFFFAOYSA-N 402.479 4.633 0 50 HJAA C[C@@H]1Cc2ccccc2N1C(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 1071492 DAEWLTGNLUILHF-CQSZACIVSA-N 404.420 4.925 0 50 HJAA CCc1c(C)c2ccc(OCC(=O)c3ccc(Br)cc3)cc2oc1=O 1124256 JRQYPYOTROKGBG-UHFFFAOYSA-N 401.256 4.688 0 50 HJAA biogenic Cn1c(=O)c2c(c3ccccc31)OC(=O)C[C@H]2c1ccc2c(c1)c1ccccc1n2C 1427897 PDWNLFPSBVFDAZ-SFHVURJKSA-N 408.457 4.624 0 50 HJAA Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCN1C(=O)OC(C)(C)[C@@]1(C)O 1445784 WWKQOXCTOXDLIB-XMMPIXPASA-N 408.498 4.537 0 50 HJAA O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 2385807 LTBGWPINKRNSDL-GOSISDBHSA-N 419.452 4.750 0 50 HJAA CC(C)OC(=O)c1ccc(COC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1 2844536 JTOQVJXLNTYPJG-UHFFFAOYSA-N 417.461 4.861 0 50 HJAA COc1ccc(CC(=O)Nc2ccc(-c3noc(-c4ccc(F)cc4)n3)cc2)cc1 2849379 QPQYTHLIZLNZFY-UHFFFAOYSA-N 403.413 4.733 0 50 HJAA C[C@@H](Oc1ccc(Br)cc1)C(=O)N1CCC(Cc2ccccc2)CC1 2850681 GQYCPUNBHOYRIQ-MRXNPFEDSA-N 402.332 4.698 0 50 HJAA Cc1n[nH]c(O)c1[C@H](c1cccc(OCc2ccc(Cl)cc2)c1)c1c(O)n[nH]c1C 8396401 XOHZLXCKDOICNT-UHFFFAOYSA-N 424.888 4.573 0 50 HJAA COc1cc(CN2CCC[C@H](C(=O)c3ccc(SC)cc3)C2)c(Cl)cc1O 11841827 NTXSGOVGEWLNTC-HNNXBMFYSA-N 405.947 4.871 0 50 HJAA C[C@H](c1ccon1)N(C)C(=O)c1csc2nc(-c3cccc(C(F)(F)F)c3)cn12 12317858 ZFTDXNZMJUDVTC-LLVKDONJSA-N 420.416 4.903 0 50 HJAA Cc1cc(C)c(C(=O)N(CC2CCN(Cc3ccccc3C)CC2)C[C@H]2CCCO2)o1 15064253 VLKZDCCJJJTZFU-XMMPIXPASA-N 424.585 4.738 0 50 HJAA COc1ccc(C(=O)N2CCC[C@@H](CCC(=O)Nc3ccc(C(F)(F)F)cc3)C2)o1 15074411 DLAUDRIKQLKWGX-AWEZNQCLSA-N 424.419 4.578 0 50 HJAA COc1ccc(-[n+]2c(-c3ccc(Br)cc3)cn3c2S[C@@H](C)C3)cc1 15953368 UWPPLJAPAUPEGL-ZDUSSCGKSA-N 402.337 4.697 0 50 HJAA CC(C)(C)c1ccc(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 20468171 URVZUFBDFGLQCJ-UHFFFAOYSA-N 422.594 4.644 0 50 HJAA CCc1ccc([C@H](CNC(=O)c2cc(-c3cccs3)on2)N2CCCCC2)cc1 32622368 RXZRCNKCDJHBHK-FQEVSTJZSA-N 409.555 4.923 0 50 HJAA Cc1ccccc1-n1nnnc1[C@@H](c1ccccc1)N(C)Cc1ccccc1Cl 82135633 VGMSINGXIRQMJA-JOCHJYFZSA-N 403.917 4.846 0 50 HJAA Cn1c(O)nc2ncc(-c3cccc(-c4nc(-c5nccc6ccccc56)no4)c3)cc21 486072827 WRALNVOOWMWFBK-UHFFFAOYSA-N 420.432 4.606 0 50 HJAA Cc1nn(C)c(C)c1/C=C1\C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O 1857525389 IFDSJTUAVYQLDO-ZHYRXUBKSA-N 412.618 4.795 0 50 HJAA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1C 728610 XJVVWICVXNVWEO-GOSISDBHSA-N 405.281 4.707 0 50 HJAA CCN(CC)S(=O)(=O)c1ccc(-c2csc(Nc3cccc(OC)c3)n2)cc1 755789 CZPMMOUISRHREC-UHFFFAOYSA-N 417.556 4.593 0 50 HJAA CC[C@H]1SC2=NC(C)=C(C(=O)OCc3ccccc3)[C@@H](c3ccccc3F)N2C1=O 1132460 XBMXTYDPOLVLJX-UYAOXDASSA-N 424.497 4.608 0 50 HJAA COc1cccc(C(=O)Nc2ccc(NC(=O)c3ccccc3Cl)c(OC)c2)c1 1141015 JGVQAAGVJXKBEX-UHFFFAOYSA-N 410.857 4.862 0 50 HJAA Cc1ccc(OCC(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1 1180181 OKXPVJGMZLLECN-UHFFFAOYSA-N 417.490 4.695 0 50 HJAA COc1cccc(NC(=O)Nc2nnc(-c3cccc(Br)c3)s2)c1 2341617 UPVFSIOMQVSHKP-UHFFFAOYSA-N 405.277 4.620 0 50 HJAA C[C@H](NC(=S)N1CCN(c2cccc(Cl)c2)CC1)C12CC3CC(CC(C3)C1)C2 4687493 YIPMCWHVLVBGBE-LXGFQCHUSA-N 418.050 4.941 0 50 HJAA CCn1nc(C)c(CN[C@H]2CC(C)(C)Cc3c2cnn3-c2ccc(OC)cc2)c1C 12302624 QXWDSMAFJUCGBZ-QFIPXVFZSA-N 407.562 4.517 0 50 HJAA Cc1[nH]c2ccccc2c1CN1CCC(CCC(=O)NCc2ccc(F)cc2)CC1 14948849 BDHSLBOLDDIIAP-UHFFFAOYSA-N 407.533 4.924 0 50 HJAA Fc1ccc(-n2cc(CNCCCn3ccnc3)c(-c3ccccc3Cl)n2)cc1 15080577 WWFZRTYAZNXRKE-UHFFFAOYSA-N 409.896 4.708 0 50 HJAA CCn1ncc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccc(OC)cc4)c3n2)c1C 20604694 BWZLXCJSICKOCS-UHFFFAOYSA-N 415.419 4.948 0 50 HJAA CC(C)CC(=O)[C@@H]1CCCN(C(=O)c2ccc(-c3cccc4cnccc34)nc2)C1 71762988 OKHLYYTZPSDYQO-HXUWFJFHSA-N 401.510 4.764 0 50 HJAA O=C1[C@H]2[C@@H](c3ccc(F)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccccc1Cl 136634456 OFKPVWCNHNMZRD-PWRODBHTSA-N 422.843 4.530 0 50 HJAA CCC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(F)cc2C(F)(F)F)c1 225464975 OTPRMHODSFDBAD-UHFFFAOYSA-N 409.788 4.891 0 50 HJAA O=C(N[C@H](Cc1ccccc1)C(=O)N1CCCC1)c1sccc1-c1ccc(F)cc1 749149714 SIEASYADKMXVJK-OAQYLSRUSA-N 422.525 4.518 0 50 HJAA CCCCC(=O)Nc1ccc(NC(=O)c2cnc(-c3cccnc3)nc2C)cc1C 952977849 OZXOCPNXQODOAV-UHFFFAOYSA-N 403.486 4.536 0 50 HJAA CC1(C)[C@@H](c2ccccc2Cl)CCN1C(=O)Nc1cnn(C[C@H]2CCCO2)c1 1476166129 GWUZKNDNJCYBSL-SJLPKXTDSA-N 402.926 4.516 0 50 HJAA C[C@H](CNC(=O)c1cc(-c2cccs2)nc2onc(C3CC3)c12)c1nccs1 1875259620 NWBIZRUAEYLMON-LLVKDONJSA-N 410.524 4.819 0 50 HJAA Oc1nc2ccccc2n1CCCSc1nnc(C(F)(F)F)n1-c1ccccc1 1875362007 LOJPLLREGOIBCX-UHFFFAOYSA-N 419.432 4.524 0 50 HJAA CN(C)c1c(C(=O)Nc2ccc(-n3ncc4ccccc43)cc2)cnc2ccccc12 2325821021 UYEFMZVFLQYIKJ-UHFFFAOYSA-N 407.477 4.892 0 50 HJAA CCOC(=O)Nc1ccc2c(c1)N(C(=O)[C@@H](C)N1CCCC1)c1ccccc1CC2 754970 ANQAFFBATMFITL-QGZVFWFLSA-N 407.514 4.503 0 50 HJAA O=C1C[C@@H](N2CCC(Cc3ccccc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1 1301601 DIYTZBFIDBBZGQ-HXUWFJFHSA-N 417.336 4.580 0 50 HJAA CCCOc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCC(C)CC2)c1 2850446 ACSMIUADRVVUHL-UHFFFAOYSA-N 411.571 4.839 0 50 HJAA Cc1ccc(OCCOCCOc2cccc3cccnc23)c(Br)c1 2985866 YKQNQVSXXNYLTF-UHFFFAOYSA-N 402.288 4.780 0 50 HJAA CCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1C)C(Cl)(Cl)Cl 3122737 JXMXAWWPDSEUOT-CQSZACIVSA-N 410.798 4.674 0 50 HJAA CC(=O)Nc1ccc(NC2(c3nnnn3-c3c(C)cccc3C)CCCCC2)cc1 4256151 DWSAZHAWVDBLLL-UHFFFAOYSA-N 404.518 4.509 0 50 HJAA COc1cccc(CN2CCC3(CC2)C[C@H]3C(=O)Nc2ccc(OC)c(Cl)c2)c1 12022241 IRTREJOFQVRSDM-IBGZPJMESA-N 414.933 4.598 0 50 HJAA O=C(c1cc(-c2ccccc2)no1)N(Cc1cccc(OC[C@H]2CCOC2)c1)C1CC1 12036008 QWQKNMNWYUOTRS-IBGZPJMESA-N 418.493 4.562 0 50 HJAA CCc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCc2cnn(C)c2)cc1 12057525 JXDBYORNLUUTHO-SANMLTNESA-N 412.537 4.571 0 50 HJAA c1cncc(CN(Cc2ccc3c(c2)OCO3)Cc2ccc([C@@H]3CCCO3)s2)c1 55099438 IFSWHDWUWPBRHW-NRFANRHFSA-N 408.523 4.926 0 50 HJAA O=C(Cc1cccc(O[C@H]2CCCCO2)c1)c1cc(O[C@@H]2CCCCO2)ccc1O 144223388 ZLDYHZMSPOICHG-BJKOFHAPSA-N 412.482 4.628 0 50 HJAA Cc1cc(C(=O)N2CCC[C@H](c3nc(CC(C)C)no3)C2)c2cccc(Cl)c2n1 952964797 DMFYNKLUHQLWCZ-HNNXBMFYSA-N 412.921 4.798 0 50 HJAA Cc1nsc(NC2CC2)c1C(=O)Nc1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1 1875352827 QYHPXYZQXRGMSB-UHFFFAOYSA-N 416.510 4.730 0 50 HJAA Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCCC[C@@H]4C)c3n2)cc1 848681 BXTQSKCPKBFFLF-AWEZNQCLSA-N 402.420 4.738 0 50 HJAA COC(=O)c1ccc(OC(=O)COc2ccc(Br)cc2C(C)(C)C)cc1 959379 ICNCMZFPCZXGCQ-UHFFFAOYSA-N 421.287 4.518 0 50 HJAA Cc1ccc(OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)c(Br)c1 1108601 RSPXNWUMEXFBHJ-UHFFFAOYSA-N 423.616 4.842 0 50 HJAA O=C1O[C@@H](OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21 1844627 ANMLJLFWUCQGKZ-FQEVSTJZSA-N 414.339 4.870 0 50 HJAA world CCCSc1nnc2c(n1)O[C@@H](c1ccc(Br)o1)Nc1ccccc1-2 2187934 AKRUFJWGHLBTKA-HNNXBMFYSA-N 419.304 4.899 0 50 HJAA CCc1cccc(C)c1N(C(=O)CSCc1nc2ccccc2[nH]1)[C@H](C)COC 2233415 ZNLGGPOKYBKXKB-QGZVFWFLSA-N 411.571 4.735 0 50 HJAA CC(C)(c1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2392343 UVRGBXSOQUZHII-HSZRJFAPSA-N 415.489 4.956 0 50 HJAA C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1 2846651 RAFJUWKEEDBKNO-HZPDHXFCSA-N 412.584 4.877 0 50 HJAA O=C(O)c1ccccc1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 4119338 GSRKUYXYRORCEE-UHFFFAOYSA-N 405.020 4.799 0 50 HJAA CCCSc1nnc2c(n1)O[C@H](c1ccc(OC)c(OC)c1)Nc1ccccc1-2 5015381 LXGUBWLPDHWNJN-LJQANCHMSA-N 410.499 4.561 0 50 HJAA COc1ccccc1N1C(=O)/C(=C/Nc2ccc(Cl)cc2)c2ccccc2C1=O 6378710 YYZDXPVDYMINAP-XMHGGMMESA-N 404.853 4.989 0 50 HJAA Cc1cc(C)c2c(-n3cccc3)c(C(=O)NCCCN3CCCC[C@@H]3C)sc2n1 6780518 GHXRHNVOGGYXIP-SFHVURJKSA-N 410.587 4.698 0 50 HJAA CN(C(=O)c1ccco1)[C@@H](Cc1ccc(F)cc1F)C1CCN(CC(C)(C)C)CC1 12205087 IOGALYFZDPLIHS-NRFANRHFSA-N 418.528 4.999 0 50 HJAA C[C@@H](NC(=O)c1ccc(N2CCC(NCc3ccco3)CC2)cc1)c1ccccc1 12509952 YWTCMMFWABWCEN-LJQANCHMSA-N 403.526 4.529 0 50 HJAA COc1ccc(F)c(-c2nc(CN3CCC[C@H](OCc4ccccc4)C3)c(C)o2)c1 12704040 IZVWLYQWLFBFBV-FQEVSTJZSA-N 410.489 4.979 0 50 HJAA COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 16248868 BWDRDVHYVJQWBO-QWXHOCAMSA-N 406.607 4.566 0 50 HJAA in-vitro COc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(Cl)cc1 16511543 JLBHLDUUJRKHEC-HKWRFOASSA-N 406.869 4.758 0 50 HJAA COCCn1cc(C(=O)N[C@@H]2CCCc3c2[nH]c2ccc(OC)cc32)c2ccccc21 252502391 UPOSZTARBZZZNH-JOCHJYFZSA-N 417.509 4.585 0 50 HJAA Cc1ccccc1-n1c(Sc2ncnc3ccc(F)cc23)nnc1-c1cccnc1 301937774 WEKSAYCZVAHZSK-UHFFFAOYSA-N 414.469 4.871 0 50 HJAA COc1cc(CCO)ccc1NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 408516893 RKANXVWCUBQSFC-UHFFFAOYSA-N 417.484 4.834 0 50 HJAA COCCN(Cc1ccccc1Cl)C(=O)c1ccc(CN2CCCCC2)cc1 824400762 UFDWDTMAFNDZBZ-UHFFFAOYSA-N 400.950 4.615 0 50 HJAA Cc1ccn(C)c(=O)c1NC(=O)N[C@H]1CCCC[C@@H]1c1ccc(C(F)(F)F)cc1 1875261259 SBOUSFBDMCCQDN-SJORKVTESA-N 407.436 4.560 0 50 HJAA Cc1c(Br)cccc1C[C@H](CO)CN[C@H](CC(C)C)c1ccncc1 2325841734 FERZIJIBEGYUFZ-LAUBAEHRSA-N 405.380 4.681 0 50 HJAA CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1C[C@H](C(C)C)OC2 1137331 NKSCSIOCZPTFJQ-OAHLLOKOSA-N 404.557 4.831 0 50 HJAA CCn1ncc(C(=O)Nc2c(C)nn(Cc3c(Cl)cccc3Cl)c2C)c1C 2769029 MNYPAXGVPRMOIS-UHFFFAOYSA-N 406.317 4.632 0 50 HJAA Cc1cc(C)cc(N2C(=O)N(Cc3cccc(F)c3)c3ccccc3S2(=O)=O)c1 4315233 WOTVWKCNUBAUNC-UHFFFAOYSA-N 410.470 4.778 0 50 HJAA aggregator O=C(Nc1sc2c(c1C(=O)NCc1ccco1)CCC2)c1ccccc1Cl 4570472 XQHHMQIYAGSAQK-UHFFFAOYSA-N 400.887 4.666 0 50 HJAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(C[C@H](C)c3ccccc3)CC2)c1 11878263 KNMMVUUXSLZGSU-FQEVSTJZSA-N 422.569 4.578 0 50 HJAA C[C@@H](c1nccs1)N(C)C(=O)[C@@H]1CC(C(c2ccccc2)c2ccccc2)=NO1 12100015 NHMMUWIIBHDWCD-JXFKEZNVSA-N 405.523 4.640 0 50 HJAA COc1ccc([C@H]2c3cc(OC)c(OC)cc3CC(=O)N2c2ccccc2C)cc1 21168264 ZNAPZLNMKPACRB-VWLOTQADSA-N 403.478 4.700 0 50 HJAA CCC(C)(C)C(=O)O[C@@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](O)CC(=O)O3)[C@@H]21 43772736 RYMZZMVNJRMUDD-ZIJIDRORSA-N 418.574 4.586 0 50 HJAA in-vitro CC(C)(C)c1ccc(Oc2ccc(NC(=O)[C@H]3[C@H]4C(=O)O[C@H]5C[C@H]3C[C@@H]54)cc2)cc1 239412499 SUBGWVVPOYQJTR-PAXKHVFLSA-N 405.494 4.913 0 50 HJAA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)c4c(C)nn(C(C)=O)c4C[C@@H]32)C1 253487509 LFSRWPRCKLPVBQ-OGGCUATRSA-N 410.558 4.760 0 50 HJAA Cn1nc2c(c1NC(=O)C[C@H](c1cccc3ccccc13)n1cccc1)CSC2 263588624 WHOBZIBVVFMNDA-OAQYLSRUSA-N 402.523 4.740 0 50 HJAA Cc1ccc(-n2cc(CN3C[C@H]4CCC[C@](O)(c5ccccc5)[C@H]4C3)cn2)cc1C 1704299616 RZPIRADIQRWRJZ-RZFJZAQRSA-N 401.554 4.609 0 50 HJAA COc1cc(S(=O)(=O)Nc2ccccc2-c2ccccc2)c(OC)cc1Cl 1875346015 PXWDFHUUXWDHOR-UHFFFAOYSA-N 403.887 4.825 0 50 HJAA CC1CCN(C(=O)c2nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c2Cl)CC1 825562 IRWNGHSMJCECGZ-UHFFFAOYSA-N 422.838 4.941 0 50 HJAA O=C(Nc1c(C(=O)N2CCCCCC2)cnn1-c1ccccc1)c1ccccc1Cl 992655 ZGSFZKAMCBWWTQ-UHFFFAOYSA-N 422.916 4.794 0 50 HJAA O=C(Nc1sc2c(c1C(=O)NCc1cccnc1)CCCCC2)c1ccccc1 1056009 GQTXDLHEQMVFMD-UHFFFAOYSA-N 405.523 4.594 0 50 HJAA CC(C)(C)c1cc(Cl)c(O)c(NC(=O)c2cc(-n3cnnc3)ccc2Cl)c1 1078260 IUBQHJKXWHMEIN-UHFFFAOYSA-N 405.285 4.830 0 50 HJAA COc1ccc(C(=O)Oc2ccc3c(-c4ccc(OC)cc4)cc(=O)oc3c2)cc1 1110993 UNACALOTRMBTEN-UHFFFAOYSA-N 402.402 4.696 0 50 HJAA biogenic Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)cc1 1178407 MCYKOOCREMGHAY-SFHVURJKSA-N 401.462 4.604 0 50 HJAA Nc1ccc(-c2nnc(SCC(=O)c3ccc(F)cc3)n2-c2ccccc2)cc1 2859700 VGORACQDIRTIOY-UHFFFAOYSA-N 404.470 4.631 0 50 HJAA CCOc1ccc([C@H]2SCC(O)=Nc3c2c(=O)[nH]n3C2CCCCCC2)cc1 4313121 OEPZPULQLPNDNN-LJQANCHMSA-N 401.532 4.895 0 50 HJAA COc1cccc(Nc2nc3ccc(C(=O)c4ccccc4)cc3n3c(C)nnc23)c1 6792402 YEUREWGIOOCEGW-UHFFFAOYSA-N 409.449 4.569 0 50 HJAA Cc1ccc(CN(C)Cc2cn(Cc3ccccc3)nc2-c2ccc3c(c2)OCO3)o1 12094607 UBFOTUJDDHQVLO-UHFFFAOYSA-N 415.493 4.861 0 50 HJAA Cc1c(C(=O)N[C@H](c2ccccc2)c2ccco2)sc2ncnc(NC3CC3)c12 12331051 ICUCGCCTQDCMKQ-GOSISDBHSA-N 404.495 4.686 0 50 HJAA O=C(NC[C@H]1CCCN(C(=O)C2=CCCCC2)C1)c1ccc(-c2ccccc2)cc1 12372960 VOFNADSOCRLGPV-HXUWFJFHSA-N 402.538 4.822 0 50 HJAA O=C(c1cc(COc2ccc3c(c2)CCCC3)on1)N1CCCC[C@@H]1c1cccnc1 12373415 KOUDXYYITPCQNQ-XMMPIXPASA-N 417.509 4.895 0 50 HJAA O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccccc1)Nc1ccc(C(=O)O)cc1 22239158 XLCROLXGEYCWIP-SSZFMOIBSA-N 409.445 4.889 0 50 HJAA FC(F)Oc1ccc([C@H]2C=C(c3ccc(Br)cc3)Nc3ncnn32)cc1 100708296 WGKMJWONIMHIET-MRXNPFEDSA-N 419.229 4.698 0 50 HJAA CCOC(=O)c1cc(C(C)C)sc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2CC[C@H]1C2=C(C)C 169620000 KMGHPDNJIREZLH-LUVWLHFXSA-N 419.543 4.680 0 50 HJAA Cc1nn(-c2ccccc2)c(Oc2cccc(F)c2)c1CNc1ccc(C(N)=O)cc1 170591329 VZKNBPVNKPYYCC-UHFFFAOYSA-N 416.456 4.823 0 50 HJAA COc1ccc([C@H]2Cn3cnc(-c4nc(-c5cccc(Cl)c5)no4)c3CO2)cc1 263617911 QJEWGPIGYBNWNR-GOSISDBHSA-N 408.845 4.534 0 50 HJAA Cc1ccc(Br)c(S(=O)(=O)N(C)[C@@H](C)c2cc3ccccc3o2)c1 1474817447 QPLHURCCRMUAIN-ZDUSSCGKSA-N 408.317 4.885 0 50 HJAA COc1cc(NC(=O)N[C@H](C)c2ccc(F)c(C(F)(F)F)c2)ccc1NC(C)=O 1875253004 WJCBBCOAMODSMU-SNVBAGLBSA-N 413.371 4.694 0 50 HJAA O=C(N[C@@H](Cc1ccccc1)C(F)(F)F)N[C@@H](Cc1ccccc1)C(F)(F)F 2325816857 GNGBQSVWKYBUEX-HOTGVXAUSA-N 404.354 4.633 0 50 HJAA CCOC(=O)c1cc(C(=O)c2ccc(OC)cc2)n2cnc(-c3ccc(C)cc3)cc12 633103 QSKHSOHSLGNVSB-UHFFFAOYSA-N 414.461 4.726 0 50 HJAA Fc1ccccc1CSc1nnc2c(n1)O[C@H](c1ccccn1)Nc1ccccc1-2 683751 AVMZCEMSALPTKL-HXUWFJFHSA-N 417.469 4.868 0 50 HJAA COC(=O)c1ccc([C@H]2[C@H](Oc3ccccc3C)C(=O)N2c2cccc(Cl)c2)cc1 1170954 CUHXISPXCZCHQW-VXKWHMMOSA-N 421.880 4.971 0 50 HJAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc(C(C)(C)C)ccc1O 1180602 GARSKGJOFFLQEO-UHFFFAOYSA-N 408.523 4.978 0 50 HJAA CCOc1ccc([C@@H]2c3cc(OC)c(OC)cc3CC(=O)N2c2ccccc2)cc1 1187708 FTCHLQWNMRVQAC-RUZDIDTESA-N 403.478 4.781 0 50 HJAA CC(C)CNC(=O)c1cccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)c1 4695728 BYWWLTIFQWGQFH-UHFFFAOYSA-N 416.477 4.690 0 50 HJAA CCOC(=O)c1[nH]c2c(c1CCc1cccc(OC)c1)C(=O)C[C@@H](c1cccs1)C2 4912718 LKPYLMJGUUXRRJ-INIZCTEOSA-N 423.534 4.959 0 50 HJAA Cc1cccc(-n2ccnc2CN(C)CC2CCN(CCc3cccc(F)c3)CC2)c1 11663933 BFRFZXGZVLHBFA-UHFFFAOYSA-N 420.576 4.706 0 50 HJAA CCN(Cc1nc(-c2ccccc2)no1)C[C@@H]1CCCN(CCc2cccc(F)c2)C1 11708130 OHQBJNFGLRJNBY-NRFANRHFSA-N 422.548 4.652 0 50 HJAA Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCCCn1cccn1 12075863 CPPHRUVIYIAXDQ-UHFFFAOYSA-N 407.468 4.502 0 50 HJAA COc1ccc(CN(C2CCCC2)S(=O)(=O)c2ccccc2F)cc1OC(C)C 12454116 LFIRXNYNRKYHSY-UHFFFAOYSA-N 421.534 4.755 0 50 HJAA O=C(Nc1ccc(Nc2ccc(-n3cccn3)nn2)cc1)c1ccc(C(F)(F)F)cc1 13009582 GDSLTMPZGYAHBJ-UHFFFAOYSA-N 424.386 4.677 0 50 HJAA O=C(C1CCN(Cc2ccccn2)CC1)N(CCc1ccccc1)Cc1ccccc1 13897712 AJFIGNJADZVMIG-UHFFFAOYSA-N 413.565 4.565 0 50 HJAA COc1ccccc1C(=O)N/C(=C/C=C/c1ccccc1)C(=O)Nc1ccc(C)cc1 15767449 JTRLNQCWQWZPIK-GXCIIUSESA-N 412.489 4.969 0 50 HJAA CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)[C@H]2C[C@@H]2c2ccccc2)CC1 209192638 ZEFCAYNEMRNOPS-RPWUZVMVSA-N 419.565 4.985 0 50 HJAA Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)[C@@H]3[C@H]4C[C@@H]5OC(=O)[C@@H]3[C@H]5C4)cc2)c1 239038490 DHMDNSWXOBKFEQ-CTCZBSNXSA-N 405.494 5.047 0 50 HJAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](CC[C@@]4(O)[C@@H](C)OC(C)=O)[C@@H]3CC[C@@H]2C1 257355764 COXXOOWTEWCQRW-CPLQOOSPSA-N 420.590 4.644 0 50 HJAA CCS[C@@H]1CC[C@@H](N(C)CC(=O)Nc2ccc(Br)cc2Cl)C1 464781287 YCJDGQRNPPMGDO-CHWSQXEVSA-N 405.789 4.647 0 50 HJAA O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2Cl)C1)c1cc2ccccc2c(O)n1 475068628 PQOIVONOGOPHLX-OAHLLOKOSA-N 416.308 4.646 0 50 HJAA COC(=O)[C@@H](OC(=O)c1ccc2nc(C3CC3)[nH]c2c1)c1ccc(Cl)cc1Cl 2325823969 KBYSFNVLQDCNJW-KRWDZBQOSA-N 419.264 4.818 0 50 HJAA Cc1cc(C)c2c(C(=O)N[C@H](C(=O)O)c3ccc(F)c(F)c3)cc(C3CC3)nc2c1 2325877373 PTSFYLYCMIEURS-NRFANRHFSA-N 410.420 4.563 0 50 HJAA CCOC(=O)C1=C(NC(=O)CC)Oc2ccc3ccccc3c2[C@H]1c1ccccc1 622497 HJRTUKIWHCIDRL-OAQYLSRUSA-N 401.462 4.665 0 50 HJAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccccc1Cl 641111 NWBQLTCDGWKIGU-UHFFFAOYSA-N 421.909 4.770 0 50 HJAA C[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 730380 KOFZKQPLUFVJPT-KRWDZBQOSA-N 414.571 4.800 0 50 HJAA O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)c1ccc(N2CCCC2)cc1 2853027 YPTJNKIJQYIIAJ-UHFFFAOYSA-N 403.478 4.534 0 50 HJAA COc1ccc(CN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccccc2)cc1 2859425 UYNVFIOAVQASQV-QFIPXVFZSA-N 415.420 4.686 0 50 HJAA Cc1cc(C)c(S(=O)(=O)Nc2ccc(Br)c3cccnc23)c(C)c1 3832600 NCGJQVHKJAFDRS-UHFFFAOYSA-N 405.317 4.723 0 50 HJAA Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccc(Cl)cc2)cc1C 4649018 KTDFWWVWUZSITO-BKUYFWCQSA-N 408.885 4.637 0 50 HJAA Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3c(F)cccc3F)cc2)n1 17013187 MAZQJOAMHLBSHU-UHFFFAOYSA-N 409.440 4.659 0 50 HJAA COc1ccc(-c2n[nH]cc2CN2CCC[C@@H](c3nc4ccccc4o3)C2)c(OC)c1 19790854 LEPVNOMIKSBSLY-MRXNPFEDSA-N 418.497 4.615 0 50 HJAA FC(F)(F)c1cccc(N2CCN(Cc3cc(Br)cs3)CC2)c1 55543561 PTDSLTSUPPHGSJ-UHFFFAOYSA-N 405.283 4.852 0 50 HJAA Cc1c(-c2ccccc2F)[nH]c2ccc(CNC(=O)c3c[nH]c(=O)c(Cl)c3)cc12 77422006 LYAQEUVTBSUVCP-UHFFFAOYSA-N 409.848 4.554 0 50 HJAA O=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 239402639 QWAQYPGQLGNARW-NBLIUIFLSA-N 411.310 4.802 0 50 HJAA Cc1ccc(C(C)C)c(OCc2nc(C3(NC(=O)OC(C)(C)C)CCC3)no2)c1 731807733 MSSQQOZHOYTGPQ-UHFFFAOYSA-N 401.507 4.984 0 50 HJAA C[C@H]1CC[C@H](N2CC(=O)N(C3CCCCC3)[C@H](c3ccc(Cl)cc3)C2=O)CC1 1775953565 CPXQUDGRNRLKDJ-ZWDAVXSWSA-N 402.966 4.963 0 50 HJAA Cc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)c(C)c1 626006 WZXXCXRLSHUUAZ-UHFFFAOYSA-N 400.503 4.978 0 50 HJAA COC(=O)Cc1c(C)c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2oc1=O 1111774 KDUGNDDVNPEJFK-UHFFFAOYSA-N 407.249 4.703 0 50 HJAA biogenic COc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(C)c4)nc3c2)c1 1172505 DIRRTHLQCOYNEP-UHFFFAOYSA-N 417.490 4.939 0 50 HJAA Cc1cccc(OC(=O)[C@@H](CC(C)C)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1 1178459 LNLGHBPOWNECIK-GOSISDBHSA-N 420.292 4.918 0 50 HJAA O=C(Cc1ccc(Cl)cc1)Nc1ccc(I)cc1Cl 1185504 GWHILPOXBUMIOM-UHFFFAOYSA-N 406.050 4.779 0 50 HJAA COC(=O)c1ccc(Oc2cc(-n3nc(C)cc3C)nc(-c3ccccc3)n2)cc1 1226999 ULLCTEBZQBCESH-UHFFFAOYSA-N 400.438 4.525 0 50 HJAA Nc1nc(SCc2nnc(Nc3ccccc3)s2)nc2sc3c(c12)CCC3 1805298 IDVYRNFRUFPEHL-UHFFFAOYSA-N 412.569 4.650 0 50 HJAA O=C(CSc1nccc(-c2ccc(OC(F)F)cc2)n1)c1ccc(F)cc1F 2788779 UWVUJQXRUSSSQS-UHFFFAOYSA-N 408.376 4.998 0 50 HJAA CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@@H]1c1ccc(F)cc1 4750728 UUPXZEATKTYCII-RPAJCDSYSA-N 408.473 4.625 0 50 HJAA Cc1ccc2oc(=O)c3cc(C(=O)NCCCN4[C@H](C)CCC[C@H]4C)sc3c2c1 4939821 AKOHFIRCIWWYPH-HZPDHXFCSA-N 412.555 4.699 0 50 HJAA Cc1nc2sc3c(c2c(=N)n1N)C[C@@H](c1ccccc1)S[C@H]3c1ccccc1 4950154 MCDQFFDUGYETJT-HKUYNNGSSA-N 404.564 4.719 0 50 HJAA Cc1ccc(CN(CC2CCN(Cc3ccccc3F)CC2)C[C@@H]2CCCO2)o1 11705163 BKMLTSCUMQSIFE-QFIPXVFZSA-N 400.538 4.620 0 50 HJAA O=C(CSc1ccccn1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1F 11820884 PVTHGVKIOUEMHD-XMMPIXPASA-N 417.509 4.968 0 50 HJAA O=C(c1cc(COc2ccc3ncccc3c2)on1)N1CCC[C@H]1c1ccc(F)cc1 12448811 HTILNGQVSUUKMB-QHCPKHFHSA-N 417.440 4.918 0 50 HJAA CCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nc(C)c(C(=O)OCC)s1 13961223 FVJTZWMAPHIVJJ-UHFFFAOYSA-N 400.422 4.704 0 50 HJAA Cc1scc(C(=O)Nn2c(=S)[nH]c3sc(-c4ccccc4)cc3c2=O)c1C 17089656 CTWOHIPGFKDMMP-UHFFFAOYSA-N 413.549 4.850 0 50 HJAA CCN1c2cc(C(=O)Nc3ccc(Cl)c(F)c3)ccc2C(=O)N2CCCC[C@H]21 169766687 QBLBGCKQJWBQOL-IBGZPJMESA-N 401.869 4.524 0 50 HJAA COc1ccc(CNc2ccc(Br)c(F)c2)c(Br)c1O 170595392 JMPHYPHOUJJLQB-UHFFFAOYSA-N 405.061 4.677 0 50 HJAA O=C(NCCCCc1ccccc1)n1c(=O)oc2cc(-c3ccc(F)cc3)ccc21 299817120 DPYVAZSLMQCVOG-UHFFFAOYSA-N 404.441 4.981 0 50 HJAA in-vitro Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1nccn1CCc1ccccc1 434365522 WPFAOLVTZDNOBQ-UHFFFAOYSA-N 420.900 4.673 0 50 HJAA O=C(O)CC[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C(F)(F)F 722980454 SJWGORHKAOTKOG-CYBMUJFWSA-N 407.388 4.568 0 50 HJAA Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)c2c(F)cc(O)cc2F)c2ccccc2)c1 735950602 PRMOSUWFEAOIFB-NRFANRHFSA-N 411.404 4.824 0 50 HJAA COc1ccccc1[C@H]1[C@@H](c2nc(CC3CC3)no2)CCC(=O)N1c1ccc(C)cc1 904610774 FSLFPSBMSQKLIJ-RDPSFJRHSA-N 417.509 4.991 0 50 HJAA Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)N1CCC[C@H](N(C)C)CC1 952985814 DRPSOGWUKRUGSD-FQEVSTJZSA-N 406.526 4.877 0 50 HJAA CN(C[C@H]1CCCN(c2cncc(Cl)n2)C1)C(=O)CC1CCC2(CCCC2)CC1 1875337062 QXPGZQPJDROTRY-LJQANCHMSA-N 419.013 4.946 0 50 HJAA CN(CCc1ccc(Cl)c(Cl)c1)C(=O)c1cc(-c2ccc(F)cc2)nn1C 2325822625 FNDQIMJAILXZOS-UHFFFAOYSA-N 406.288 4.848 0 50 HJAA CCn1c(NCc2ccccc2NS(=O)(=O)c2ccc(C)cc2)nc2ccccc21 892341 YTNRMDJNVNOYJU-UHFFFAOYSA-N 420.538 4.778 0 50 HJAA O=C(N[C@@H](CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 4208798 CIHPCIUGLIZADU-QHCPKHFHSA-N 401.462 4.611 0 50 HJAA in-vitro CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(Cc3ccncc3)cc2)cc1 4759739 GOGKSMVGVMMCNG-UHFFFAOYSA-N 419.550 4.834 0 50 HJAA CCN(Cc1nc2ccc(F)cc2[nH]1)C[C@H]1CCCN(CCc2cccc(F)c2)C1 11664354 XMCDJYZDHLYEKB-LJQANCHMSA-N 412.528 4.618 0 50 HJAA O=C(CCc1ccccc1)Nc1ccnn1C1CCN(C/C=C/c2ccccc2)CC1 11932735 WZJUIESFYPCODY-KPKJPENVSA-N 414.553 4.805 0 50 HJAA O=C(CCC1CCN(Cc2ccc(Cl)s2)CC1)Nc1ccc2c(c1)OCCO2 12705883 RNRXHWGEPYYDIK-UHFFFAOYSA-N 420.962 4.804 0 50 HJAA Cc1cccc(C(=O)N2CCC[C@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)n1 12708068 XABMZCNTBJDLMP-FQEVSTJZSA-N 417.484 4.687 0 50 HJAA COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2cccs2)N2NC=NC2=N3)cc1 13122778 DSVOYVNWGMJQFR-VXKWHMMOSA-N 414.490 4.561 0 50 HJAA COc1ccc(-n2ncc([C@@H](C)NCc3c(C)cc(C)cc3-n3cccn3)c2C)cc1 15075454 MSFYXZOHMFXTJB-LJQANCHMSA-N 415.541 4.843 0 50 HJAA c1nc(NC[C@H]2CCCO2)c2sc3nc(N4CCCCC4)c4c(c3c2n1)CCCC4 20029632 PBAYHWRPNWRWSL-OAHLLOKOSA-N 423.586 4.700 0 50 HJAA C[C@H]1C[C@H](C)N(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccco2)N3)[C@H](C)C1 244899510 ZKWJNGGHUBLVSR-LHLGERLTSA-N 410.440 4.786 0 50 HJAA COC(=O)[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC(=O)[C@]12C 257356755 KCWRJZPEFSQWMV-IGVRAACOSA-N 418.574 4.565 0 50 HJAA CCc1oc(C(=O)Nc2ccc(Oc3ccccc3OC)nc2)cc1CN1CCCC1 823570724 ILSXNOQREUTMHD-UHFFFAOYSA-N 421.497 4.886 0 50 HJAA COc1ccc(-c2[nH]c(-c3cc4c([nH]3)CCCC4)nc2-c2oc(C)cc(=O)c2O)cc1 1772491271 LEWKDEBAVYCEHS-UHFFFAOYSA-N 417.465 4.593 0 50 HJAA C[C@H](COc1ccc(C(=O)O)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 1857780476 JMEWMQSOJVCECE-MRXNPFEDSA-N 417.461 4.691 0 50 HJAA c1ccc(Cn2c(-c3csc(-c4ccc5c(c4)OCO5)n3)nc3cccnc32)cc1 2325776788 ZMALZZRRQKTBMG-UHFFFAOYSA-N 412.474 4.999 0 50 HJAA O=C(Nc1nnc(-c2ccc(C(F)(F)F)cc2)s1)[C@@H]1CCC[C@H]2[C@@H]1C2(F)F 2325823085 FAURKWZIXVJPEP-GRYCIOLGSA-N 403.376 4.844 0 50 HJAA O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 1534965 VGYFMXBACGZSIL-MCBHFWOFSA-N 421.468 4.518 0 50 HJAA fda COC(=O)C1CCN(S(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1 2727869 JPLLRBYICACDHX-UHFFFAOYSA-N 409.592 4.631 0 50 HJAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N(C)Cc4ccccc4)c3n2)cc1 2770511 UNWUKCQLINQLAH-UHFFFAOYSA-N 406.436 4.915 0 50 HJAA COC(=O)c1c(NC(=O)c2ccn(C(F)F)n2)sc2c1CC[C@@H](C(C)(C)C)C2 2784545 XWIDOUYNTWJQBN-SNVBAGLBSA-N 411.474 4.530 0 50 HJAA CCCOc1ccc(Nc2nnc(-c3cc4cccc(OC)c4oc3=O)s2)cc1 2975795 MKPUILXCPQCBGF-UHFFFAOYSA-N 409.467 4.853 0 50 HJAA O=C(CF)N[C@@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl 3152450 XREQDWIYHVGYHX-SECBINFHSA-N 402.002 4.553 0 50 HJAA Cc1cc(C)cc(-n2ncc3c2CCC[C@@H]3NC(=O)CSc2nc(C)cs2)c1 11839630 WQNBBFNSEDCBLJ-SFHVURJKSA-N 412.584 4.540 0 50 HJAA O=C(Cc1ccc(F)cc1Cl)N1CCC[C@@H]2CN(CCc3ccccc3)CC[C@@H]21 12201632 FXESGXLVEXLPQD-OFNKIYASSA-N 414.952 4.577 0 50 HJAA CCc1ncc(CN2CCC[C@@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)cn1 12582550 ONHWENFQPLIXJJ-OAQYLSRUSA-N 418.516 4.696 0 50 HJAA COC(=O)c1cc(C)sc1NC(=O)Nc1c(C)nn(Cc2ccc(C)cc2)c1C 13331402 NKINWYVTNQEQHG-UHFFFAOYSA-N 412.515 4.657 0 50 HJAA Cc1c(C(=O)N[C@H](C)c2cccs2)sc2ncnc(NCc3ccccn3)c12 15003588 UXVDHAWAHLNGTN-CYBMUJFWSA-N 409.540 4.559 0 50 HJAA CCOc1ccc(C(=O)Cc2cc(OC)c(OC)cc2Br)cc1OCC 16675707 ONKGNBFQGUQKAG-UHFFFAOYSA-N 423.303 4.689 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3F)cc2CN[C@@H](C)Cc2cccnc2)cc1 20539067 CBHWWOPLWWTLCJ-SFHVURJKSA-N 416.500 4.803 0 50 HJAA 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 44963047 UWFYSQMTEOIJJG-BWOCUVQDSA-N 416.945 4.608 0 50 HJAA COc1cc(-c2cccc(OC)c2OC)cc2c1OCCN(Cc1ccccc1)C2 55282362 YISSHKVPWLUOGJ-UHFFFAOYSA-N 405.494 4.774 0 50 HJAA Cc1ccc([C@H]2Cn3nc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3CO2)cc1 263618624 UQRRQYOZYXCLNE-LJQANCHMSA-N 401.388 4.734 0 50 HJAA Cc1noc(C)c1CCC(=O)Nc1nc2ccccc2n1Cc1ccc(Cl)cc1 482759090 UZDQYBGMCIXDBI-UHFFFAOYSA-N 408.889 4.914 0 50 HJAA O=c1oc2cc(Br)c(F)cc2n1Cc1csc(-c2cccs2)n1 485471977 UUUAUZKHPCNHNZ-UHFFFAOYSA-N 411.277 4.729 0 50 HJAA CCOC(=O)c1cc(C(=O)c2ccc(OC)c(OC)c2)n2c1ccc1ccccc12 633141 SMBVMBUSVCZUIR-UHFFFAOYSA-N 403.434 4.517 0 50 HJAA Cc1cccc(N2CCN(S(=O)(=O)c3ccc(Cl)c4ccccc34)CC2)c1C 1073136 MNYWFGLDGQRWIW-UHFFFAOYSA-N 414.958 4.621 0 50 HJAA COc1ccc(CNC(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)cc1 1120761 JAOBKWKUBFMAJT-UHFFFAOYSA-N 422.435 4.581 0 50 HJAA CCCOC(=O)[C@H](CC)Oc1ccc2c(=O)c(Oc3ccc(OC)cc3)coc2c1 1770106 LIPUCTKUXFDWLD-IBGZPJMESA-N 412.438 4.705 0 50 HJAA O=C(NC(c1ccccc1)c1ccccc1)c1ccccc1I 2912976 LEDSDXPJDOUOEK-UHFFFAOYSA-N 413.258 4.811 0 50 HJAA O=C(CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)Nc1ccccc1 4178283 XXNKVACFIYQJIK-UHFFFAOYSA-N 403.869 4.746 0 50 HJAA Cc1ccccc1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 4208800 GYFMRMRGTNDDAT-QHCPKHFHSA-N 401.462 4.529 0 50 HJAA in-vitro Cc1ccc(CN2CCC(CNC(=O)c3cc4ccc5cccnc5c4[nH]3)CC2)cc1 8596092 NBGMDFSPDJFMEK-UHFFFAOYSA-N 412.537 4.667 0 50 HJAA O=C(c1ccc(-c2ccc(F)c3c2O[C@@H](CNC(=O)[C@@H]2CC=CCC2)C3)cc1)C1CC1 12157693 SUFTZHZIBUTIEY-WOJBJXKFSA-N 419.496 4.861 0 50 HJAA O=C(NCCC1=CCCCC1)c1cccc(OC2CCN(Cc3ccncc3)CC2)c1 12303911 CDESQCHUYQDFLT-UHFFFAOYSA-N 419.569 4.745 0 50 HJAA Cc1oc(-c2cccs2)nc1CN1CCC[C@H](Nc2ccc3c(c2)OCCO3)C1 12431584 CSRBQAUBBXRRDM-KRWDZBQOSA-N 411.527 4.559 0 50 HJAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)CC2CCCC2)C3)s1 14988449 OBYSTOHWQMHRTC-KRWDZBQOSA-N 401.503 4.757 0 50 HJAA CCn1cc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2nc3ccccc3n2C)c(C)n1 15069815 CGGRLWOFOVQALN-RUZDIDTESA-N 424.552 4.727 0 50 HJAA CCn1cc(CN2CCC[C@@H](c3[nH]ncc3-c3cccc(C(F)(F)F)c3)C2)c(C)n1 20865029 OJEBTTOTSDAVQZ-QGZVFWFLSA-N 417.479 5.000 0 50 HJAA FC(F)Oc1ccc(C2=C[C@@H](c3cccc(Br)c3)n3ncnc3N2)cc1 101204159 UBDABPPSHSZJRP-INIZCTEOSA-N 419.229 4.698 0 50 HJAA CCN1c2cc(C(=O)Nc3ccc(SC)cc3)ccc2C(=O)N2CCCCC[C@H]21 169766507 TVDXMTNWHHWPQV-NRFANRHFSA-N 409.555 4.843 0 50 HJAA CCCC[Sn](CCCC)(CCCC)c1ccc2ncnn2c1 169919253 LENLQGBLVGGAMF-UHFFFAOYSA-N 408.178 4.785 0 50 HJAA COc1ccc(Nc2ccccc2C(=O)N[C@H]2CCc3cnn(C(C)C)c3C2)cc1 170636206 SUHWJEPZBXIJBW-IBGZPJMESA-N 404.514 4.504 0 50 HJAA C[C@@H](Nc1nc(C(F)(F)F)nc2ccc(Br)cc12)C1CCOCC1 170666740 OIZIBZMUNFTNGV-SECBINFHSA-N 404.230 4.638 0 50 HJAA C[C@H]1CCC[C@@H](C)N1C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccccc1)N2 245225984 COSYEDSFRVNBRT-CXHZTBPHSA-N 406.452 4.947 0 50 HJAA CCN(CCc1ccccn1)C(=O)NCc1ccc(OCc2cccc(F)c2)cc1 729588679 HVAYACBILUCMIP-UHFFFAOYSA-N 407.489 4.574 0 50 HJAA CC1CCN(Cc2ccc(C(=O)Nc3ccc(OC[C@@H]4CCCCO4)cc3)o2)CC1 952984774 RQZOTJLZKSIKCL-QFIPXVFZSA-N 412.530 4.712 0 50 HJAA O=C(NC[C@@H](c1cccc(O)c1)N1CCCC1)c1c[nH]cc1-c1ccc(Cl)s1 1875263674 KBNWNGHRNXYMSK-SFHVURJKSA-N 415.946 4.669 0 50 HJAA O=C(NCCc1ccccc1)c1cnn2c1N[C@H](c1cccs1)C[C@H]2C(F)(F)F 866492 XAMHOAKMLCKEJP-RDJZCZTQSA-N 420.460 4.577 0 50 HJAA COC(=O)c1ccc([C@H]2[C@@H](Oc3ccccc3C)C(=O)N2c2cccc(Cl)c2)cc1 1170955 CUHXISPXCZCHQW-FCHUYYIVSA-N 421.880 4.971 0 50 HJAA O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 2385904 BESSJJJDKGERSD-HNNXBMFYSA-N 407.491 4.673 0 50 HJAA COc1cc(OC)c(NC(=O)[C@@H](C)Oc2ccc(Br)cc2)cc1Cl 2850460 YZUVYGPOWHNSBT-SNVBAGLBSA-N 414.683 4.526 0 50 HJAA CCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 5952040 GFBUZDLCXPCTRE-HOTGVXAUSA-N 413.495 4.587 0 50 HJAA Cc1cccc(NC(=O)CN2C(=O)C(c3ccc(F)cc3)=NC23CCCCCC3)c1C 6808682 DFJAXXTVEBIPRR-UHFFFAOYSA-N 421.516 4.763 0 50 HJAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(Cc2ccc(C)cc2)CC1 11873255 MKHFLSHXDBESQZ-UHFFFAOYSA-N 419.529 4.681 0 50 HJAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3ccc(C)s3)C2)cc1Cl 11949345 ZHPHWYNQOJZHSL-OAHLLOKOSA-N 420.962 4.990 0 50 HJAA Cc1c(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)[nH]c2ccccc12 12387639 OGUQSYTYBPBGTJ-UHFFFAOYSA-N 417.553 4.756 0 50 HJAA CCOC(=O)N1CCN(Cc2cc3oc(C)c(-c4ccccc4)c3cc2OC)CC1 19939437 JMOVZTBQBXRPLG-UHFFFAOYSA-N 408.498 4.691 0 50 HJAA OCCOc1cccc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2ccc(F)cc2)c1 23129091 MKCSNCQRDIQPCW-AREMUKBSSA-N 416.496 4.826 0 50 HJAA CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 245238620 WUHRBTQZVLIGIB-GYCJOSAFSA-N 410.514 4.603 0 50 HJAA 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@@H](C(C)=O)[C@]12C 253612541 VYZPGMGWYUEREY-GCWYWQLASA-N 418.574 4.708 0 50 HJAA CC(=O)c1cn([C@H](C)C(=O)Nc2c(-c3ccccc3)c(C)nn2C)c2ccccc12 1529095253 QFKGQLWJJMQLHL-MRXNPFEDSA-N 400.482 4.753 0 50 HJAA Cc1cc(=O)c(O)c(-c2nc(-c3cccn3-c3ccccn3)[nH]c2-c2ccccc2)o1 1776111712 MGQBIIMBSFJDIA-UHFFFAOYSA-N 410.433 4.564 0 50 HJAA Cc1ccc(O)c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)c1 975377 MSMZLABNYXIWSP-UHFFFAOYSA-N 412.371 4.681 0 50 HJAA O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 1061303 CZWRNDVCHJMGEG-UHFFFAOYSA-N 420.412 4.759 0 50 HJAA Cc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc(I)cc1 1063212 MRUISNPMNCNVIV-UHFFFAOYSA-N 415.296 4.524 0 50 HJAA Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c(C)c1 1108759 XDSGVUDDAOGWGN-UHFFFAOYSA-N 400.507 4.974 0 50 HJAA COCCn1c(C)cc(C(=O)CSc2ncnc3sc4c(c23)CCCC4)c1C 1802735 QALDPJJYXLHUGX-UHFFFAOYSA-N 415.584 4.610 0 50 HJAA CC[C@H](C(=O)Nc1ccccc1F)n1c(=O)cc(C)c2c(C)nn(-c3ccccc3)c21 12001125 SETMGUOBFQYRBM-HXUWFJFHSA-N 418.472 4.533 0 50 HJAA CC(=O)CCC(=O)N1CCC(n2c(C3CCC3)nc3cc(C(F)(F)F)ccc32)CC1 12048673 MZZULIKJUBPVKF-UHFFFAOYSA-N 421.463 4.855 0 50 HJAA CCOC(=O)C[C@@H]1CCCCN1Cc1nc(-c2cccc(C(F)(F)F)c2)oc1C 15065024 BWDOZHNZHDBRPE-KRWDZBQOSA-N 410.436 4.977 0 50 HJAA Cc1ccccc1-c1cc(C(=O)NCCCn2ccnc2)c2cc(Cl)ccc2n1 16392201 JYRHOMLQXWVHPG-UHFFFAOYSA-N 404.901 4.880 0 50 HJAA O=C1[C@H]2CCCC[C@H]2C(=O)N1c1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl 17089375 UTTAMVRRRDTIKB-TXEJJXNPSA-N 412.704 4.571 0 50 HJAA COc1cc(CN[C@H](C)c2cnn(-c3ccc(F)cc3F)c2C)c(Cl)cc1O 19731145 QHZBGEUQJRQPGH-LLVKDONJSA-N 407.848 4.677 0 50 HJAA COc1cc2c(cc1-c1c(-c3ccccc3)ncn1Cc1ccc(O)cc1)OCO2 65374875 BRPGVNZNZNWDGK-UHFFFAOYSA-N 400.434 4.708 0 50 HJAA CC1(C)C[C@H](NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)C[C@@](C)(CNC(=O)[C@H]2C[C@H]3CC[C@H]2C3)C1 239275043 BCUCJWQATQBQSA-YKZFRIJVSA-N 414.634 4.676 0 50 HJAA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1c1ccc(Oc2cccc3ccccc23)cc1 239412374 SPTVJIIIABZJFG-QDXIBXLOSA-N 407.469 5.190 0 50 HJAA Cc1nc(SC(F)(F)F)sc1CC(=O)N[C@@H](c1ccccc1)c1ccncc1 241897234 TWVDCPGKMWRYKA-KRWDZBQOSA-N 423.485 4.907 0 50 HJAA COc1cc(Br)c(/C=C/c2nc3c(s2)CCC[C@@H]3C(=O)O)cc1OC 408516001 AKTPXEFQBYBMPJ-MLRMMBSGSA-N 424.316 4.598 0 50 HJAA O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccccc1Cl 677778 INJREOUNBUMHSI-AWEZNQCLSA-N 400.809 4.800 0 50 HJAA COc1ccc(C(=O)Nc2nc3ccccc3n2CCOc2cccc(C)c2)cc1 1114123 PGCKODPXZIKGAC-UHFFFAOYSA-N 401.466 4.685 0 50 HJAA CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(F)cc2)sc2c1CCCCC2 2743329 NKVOQAXTJIZOSP-ZDUSSCGKSA-N 405.491 4.739 0 50 HJAA COc1cc(C(=O)N2CCC[C@@H](Nc3ccc(C(C)C)cc3)C2)cc(OC)c1OC 12308375 HCGDXIZYPSNTML-HXUWFJFHSA-N 412.530 4.553 0 50 HJAA O=C(Nc1ccccc1CN1CCOCC1)c1ccc(CSc2ccccc2)o1 55816750 HECMLNNSPFYJHN-UHFFFAOYSA-N 408.523 4.656 0 50 HJAA Cc1nn(C)c(C)c1/C=C1\C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1O 118921900 RPEZSVJLASPKQK-PWMBMSMZSA-N 410.602 4.715 0 50 HJAA CCCCOc1ccc(-c2nnc(Cn3c(=O)ccc4ccc(Cl)cc43)o2)cc1 225825781 XDVGLZPLMCDBLY-UHFFFAOYSA-N 409.873 4.932 0 50 HJAA O=C(N[C@H](CO)c1cccc(Cl)c1F)c1ccc(SCc2cccnc2)cc1 252484485 FXNJJVKCAUCNIV-LJQANCHMSA-N 416.905 4.630 0 50 HJAA COc1ccc([C@@H](C)N[C@@H](C)c2ccc(NC(=O)c3ccncc3)cc2)c(OC)c1 482949037 PYKBSTFBQBXVDY-DLBZAZTESA-N 405.498 4.763 0 50 HJAA O=C(Nc1cccc(Sc2ccc(Cl)cc2)c1)N1CC[C@H](N2CCCC2=O)C1 484509380 ZKNZRQNHNVUMRD-KRWDZBQOSA-N 415.946 4.720 0 50 HJAA Cn1nc(-c2ccccc2)cc1C(=O)N1C[C@H](C(C)(C)C)O[C@H](c2ccccc2)C1 1529106938 VHYCGXCZWYIUJS-XZOQPEGZSA-N 403.526 4.716 0 50 HJAA CCC(CC)n1nc(COC(C)C)nc1-c1ccc(N2C[C@@H](C)O[C@H](C)C2)cc1 1875349411 WGBMJUZVYDMYQQ-QZTJIDSGSA-N 400.567 4.845 0 50 HJAA COc1ccccc1Nc1ccc(NC(=O)N2CCC(O)(c3ccccc3)CC2)cc1 2325738234 BMGUZIQPKANVHR-UHFFFAOYSA-N 417.509 4.954 0 50 HJAA Cc1ccc(Oc2coc3cc(OCC(=O)Nc4ccccc4)ccc3c2=O)cc1 645486 XMVLJRSYMGKPAQ-UHFFFAOYSA-N 401.418 4.911 0 50 HJAA COc1ccc(C)cc1NC(=O)c1cccc(C(=O)Nc2cc(C)ccc2OC)c1 869719 RLYRHQLGUARHHS-UHFFFAOYSA-N 404.466 4.825 0 50 HJAA CC1(C)CC(=O)c2c(oc3ccc(NS(=O)(=O)c4cccc5cccnc45)cc23)C1 1117751 WQNGGNHCCPFEBA-UHFFFAOYSA-N 420.490 4.937 0 50 HJAA O=C(Nc1cccc(F)c1)[C@H]1CC=CC[C@@H]1C(=O)OCC(Cl)=C(Cl)Cl 1233726 OYYQNHYQOYTKFO-STQMWFEESA-N 406.668 4.775 0 50 HJAA CCOC(=O)C1=C(CSc2ccc(C)cc2)NC(=O)N[C@H]1c1ccc(Cl)cc1 1425260 QSKSMTNSLKOVEW-IBGZPJMESA-N 416.930 4.612 0 50 HJAA O=C(O)C[C@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 2389798 ZZCLRFMQVCVNGD-SFHVURJKSA-N 419.452 4.750 0 50 HJAA Cc1c(C(=O)Nc2ccc3c(c2)OCCO3)c(-c2ccccc2)nn1-c1ccccc1 2743875 AHSAJRAKFXVDQH-UHFFFAOYSA-N 411.461 4.871 0 50 HJAA CCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(C(=O)Nc2ccc(OC)cc2C)C1 12024370 CLEGBEDUQUIUMQ-RUZDIDTESA-N 424.541 4.732 0 50 HJAA CCn1cc(CN2CCC[C@@H](CCC(=O)Nc3cc(Cl)ccc3OC)C2)c(C)n1 12315311 WPCFLEXUFPRHNT-KRWDZBQOSA-N 418.969 4.504 0 50 HJAA O=C(Cc1cccc2ccccc12)NC[C@H]1Cc2c(F)ccc(-c3ccncc3)c2O1 12455997 MWYXGRPAANIYFC-HXUWFJFHSA-N 412.464 4.703 0 50 HJAA O=C(c1ccsc1)N1CCc2ccc(NC(=O)C3(c4ccccc4)CC3)cc2C1 12458198 HYPLHSZKJYWPEO-UHFFFAOYSA-N 402.519 4.617 0 50 HJAA O=C(c1ccc2nc(C3CC3)oc2c1)N1CCC([C@H](O)CCc2ccccc2)CC1 12612060 ZZEVIRNZDFXKGB-JOCHJYFZSA-N 404.510 4.551 0 50 HJAA O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1 13121795 DDYZMMHMDBXELV-CSKARUKUSA-N 421.503 4.788 0 50 HJAA O=C(Cc1cccc(F)c1)N1CCC(n2c(C3CCC3)nc3cc(F)ccc32)CC1 15001179 NBWWASVTOGKQOA-UHFFFAOYSA-N 409.480 4.988 0 50 HJAA Cc1c(Cl)cccc1NC(=O)c1cn(C)nc1C(=O)Nc1cccc(Cl)c1C 20616708 JRMBCJDHPQVYAW-UHFFFAOYSA-N 417.296 4.848 0 50 HJAA O[C@@H](COc1ccc(OCc2cccnc2)cc1)COc1ccc2ccccc2c1 2325705551 CJLGTOJHOAHRSD-QFIPXVFZSA-N 401.462 4.633 0 50 HJAA COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1ccc2c(c1)OCO2 657153 AXUIWSPMJGJHJW-UHFFFAOYSA-N 415.854 4.836 0 50 HJAA CCOC(=O)[C@]1(CC)C[C@](C)(c2csc(Nc3ccccc3Cl)n2)OC1=O 819874 HKWSHDBAKRETSE-MOPGFXCFSA-N 408.907 4.662 0 50 HJAA Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccncc4)nc3c2)cc1C 881435 XTRHOKPQPFUNTJ-UHFFFAOYSA-N 402.479 4.633 0 50 HJAA Cc1ccc2cccc(OC(=O)c3cc4cc(Br)ccc4oc3=O)c2n1 1052549 KIUBJDCKUXERGS-UHFFFAOYSA-N 410.223 4.631 0 50 HJAA CCCCc1[nH]c(SCC(=O)Nc2nc3ccc(OCC)cc3s2)nc1C 4632325 JCFUETLQYGLVEY-UHFFFAOYSA-N 404.561 4.800 0 50 HJAA Cc1nn2c(ncc3c(=O)n(-c4cccc(F)c4)ccc32)c1-c1ccc(Cl)cc1 19818871 BDRWELWMBYRONR-UHFFFAOYSA-N 404.832 4.801 0 50 HJAA Cc1nn2c(ncc3c(=O)n(-c4cccc(Cl)c4)ccc32)c1-c1ccc(F)cc1 19821327 BQUMSZGAEABHCH-UHFFFAOYSA-N 404.832 4.801 0 50 HJAA O=C(Cc1cccc(O[C@@H]2CCCCO2)c1)c1cc(O[C@@H]2CCCCO2)ccc1O 144222959 ZLDYHZMSPOICHG-DNQXCXABSA-N 412.482 4.628 0 50 HJAA COc1ccc(C(=O)N2N=C(c3cccs3)C[C@H]2c2ccccc2)c(OC)c1OC 225496901 NLPZFYAONQZJNW-SFHVURJKSA-N 422.506 4.765 0 50 HJAA Cc1ccc(N2C(=O)[C@H]3[C@@H](c4cccs4)N(c4ccc(Cl)cc4)O[C@H]3C2=O)cc1 229886569 KCHGDRJDKWKBQG-XUVXKRRUSA-N 424.909 4.761 0 50 HJAA Cc1nn(C)c(C)c1/C=C1\C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@H]1O 253370504 RPEZSVJLASPKQK-ZYUKKKNGSA-N 410.602 4.715 0 50 HJAA Cc1nn(C)c(C)c1/C=C1/C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@H]1O 253534547 RPEZSVJLASPKQK-GZBQVSFPSA-N 410.602 4.715 0 50 HJAA 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]3CC(=O)[C@@]12C 257347259 BNXKKGNFJUFIND-RSWQNFHXSA-N 404.591 4.775 0 50 HJAA O=C1C[C@@H](c2ccc3c(c2)OCCO3)c2cn(Cc3ccccc3)c3cccc(c23)N1 263586446 UODUSVTYRXYIBB-IBGZPJMESA-N 410.473 4.935 0 50 HJAA biogenic c1cncc(Oc2ncccc2-c2nc(-c3ccc(OC4CCOCC4)cc3)no2)c1 1875259514 XVUDMQBTDAIRQF-UHFFFAOYSA-N 416.437 4.544 0 50 HJAA O=C(N[C@@H](c1ccccc1)C1(CO)CCOCC1)c1ccc2c(c1)oc1ccccc12 2325794080 PVGONIVFVNNLLD-DEOSSOPVSA-N 415.489 4.846 0 50 HJAA COc1ccccc1-c1ccc([C@H](C)N(C)C(=O)Cc2ccc3oc(O)nc3c2)cc1 2325861995 FRKAUDVREUSCFO-INIZCTEOSA-N 416.477 4.971 0 50 HJAA O=C(c1ccc2cccc(F)c2n1)N1CCC2(CC1)OCCc1c2[nH]c2ccccc12 2356167514 QQCZOBMHYOGMML-UHFFFAOYSA-N 415.468 4.559 0 50 HJAA O=C(Nc1ccc2c(c1)CCC2)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccco1)N2 919265 OVPGYWZFHRXAJJ-QAPCUYQASA-N 416.403 4.877 0 50 HJAA O=C1C(Cl)=C(Nc2cccc(C(F)(F)F)c2)C(=O)N1c1ccccc1Cl 947527 QUHNNZRKQXKLLE-UHFFFAOYSA-N 401.171 4.795 0 50 HJAA CCOC(=O)c1c(NC(=O)COc2ccc(F)cc2F)sc2c1CC[C@@H](CC)C2 1154352 HBNSTJCNSVMTCS-GFCCVEGCSA-N 423.481 4.735 0 50 HJAA O=C(OCc1ccc(Cl)cc1Cl)c1ccccc1I 2544915 TTYSYDILQFPOTF-UHFFFAOYSA-N 407.034 4.955 0 50 HJAA O=C(NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1)c1c(F)cccc1F 2794349 JGDCWLYTPCAAQC-UHFFFAOYSA-N 407.770 4.531 0 50 HJAA O=C(Nc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 2859112 JHJOLKAXINEHRO-UHFFFAOYSA-N 401.875 4.785 0 50 HJAA CC(C)C(NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C 2881995 CMKVMKZLJFRCLH-UHFFFAOYSA-N 422.978 4.576 0 50 HJAA O=C(Cn1cc2ccccc2n1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(F)cc1 11934153 MBWFRRXISLSBKX-AREMUKBSSA-N 424.479 4.831 0 50 HJAA Cc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NC(=O)CCc2c(C)noc2C)cc1 12718888 LBHOLUVWJDEAHD-OAQYLSRUSA-N 406.530 4.548 0 50 HJAA Cc1nnc(SCc2csc(-c3ccc4c(c3)OCO4)n2)n1-c1ccccc1 17088004 BGIGXIQEZDQWCE-UHFFFAOYSA-N 408.508 4.720 0 50 HJAA c1ccc(-n2cc(CN3CCc4c([nH]c5ccccc45)[C@H]3c3ccccn3)cn2)cc1 19731262 JMZSFCDCXGNTDB-AREMUKBSSA-N 405.505 4.896 0 50 HJAA C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(Oc4ccc(Br)cc4)cc3)C(=O)[C@@H]12 135942413 RMJVWSPVBRUOST-ZNOIYHFQSA-N 412.283 4.943 0 50 HJAA COc1ccc(-c2nsc(NC(=O)c3cnc(-c4ccccc4)s3)n2)cc1F 170602764 GOOJCCLLKRUYTH-UHFFFAOYSA-N 412.471 4.729 0 50 HJAA O=C(Nc1c2c(nn1-c1ccccc1)CCC2)Nc1c2c(nn1-c1ccccc1)CCC2 170605087 GRPXETMDQOCQLP-UHFFFAOYSA-N 424.508 4.679 0 50 HJAA O=C(N[C@H](Cc1ccccc1)C(F)(F)F)N[C@H](Cc1ccccc1)C(F)(F)F 2325816858 GNGBQSVWKYBUEX-HZPDHXFCSA-N 404.354 4.633 0 50 HJAA O=C(Nc1cccc(Br)c1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 828343 KHLGGMZXWNWVTA-UHFFFAOYSA-N 421.250 4.502 0 50 HJAA Cc1c(Cl)cccc1NC(=O)Cn1cc(C=O)c2cc(Br)ccc21 1015531 YGNGMYCMYJNGBG-UHFFFAOYSA-N 405.679 4.817 0 50 HJAA COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4C)cc3n2)cc1Cl 1144530 PCSMGIKVMFYQEK-UHFFFAOYSA-N 406.873 4.952 0 50 HJAA Cc1ccc2oc(-c3cc(NC(=O)c4cncc(Br)c4)ccc3O)nc2c1 2854614 WFLRQWFOMABQIS-UHFFFAOYSA-N 424.254 4.919 0 50 HJAA Cc1cc(C(F)(F)F)nn1[C@@H](C)C(=O)Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1 6787528 WBIQSHCWNULXDQ-IVKJLDKCSA-N 421.467 4.532 0 50 HJAA Cc1sc(NC(=O)CSc2nnc(-c3ccccc3)o2)nc1-c1ccccc1 6920685 SZZHEYOVSJFEEZ-UHFFFAOYSA-N 408.508 4.899 0 50 HJAA Cc1noc(C)c1CCC(=O)N[C@H](C)c1cnn(-c2cccc3ccccc23)c1C 12441134 DGCUFJLGADDIBV-OAHLLOKOSA-N 402.498 4.749 0 50 HJAA Cc1ccc([C@@H](C)CCN2CCC(n3nccc3NC(=O)c3ccccc3)CC2)o1 12593717 HLUOGOYTGNFLGU-SFHVURJKSA-N 406.530 4.868 0 50 HJAA Cc1ccccc1Cn1cc(/C=c2\sc3nc4ccccc4n3c2=O)c2ccccc21 15800546 SQZPKDJIKQBMET-OYKKKHCWSA-N 421.525 4.768 0 50 HJAA Fc1ccc(-c2ccc(OCCN3CCN(Cc4ccccc4)CC3)cc2)c(F)c1 45068800 UXPHVKZFNDBLJC-UHFFFAOYSA-N 408.492 4.828 0 50 HJAA CN(C[C@H]1Cc2ccccc2CN1C)C(=O)c1ccc(CSc2ccccn2)cc1 1506416861 YOSCHBIKVPQTLN-HSZRJFAPSA-N 417.578 4.503 0 50 HJAA O=C([C@@H]1C[C@]12C(=O)Nc1ccccc12)N1CCC[C@H]1c1cc(Cl)cc(Cl)c1 1875347081 QRTMEPVAIIANPF-DJPFJPOOSA-N 401.293 4.567 0 50 HJAA CCOc1cccc(C(=O)Nc2ccc(I)cc2Cl)c1 1217841 RLJLGZFZHHFSNB-UHFFFAOYSA-N 401.631 4.596 0 50 HJAA Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3c(F)cccc3Cl)ccc12 2149294 ALWOOPMRVNBSDQ-UHFFFAOYSA-N 404.821 4.799 0 50 HJAA biogenic CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC[C@@H](C)C4)cc3n2)s1 2771935 HSMMHBMMKMHJCZ-GFCCVEGCSA-N 422.476 4.911 0 50 HJAA C[C@@H](NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1)c1ccccc1 3100299 BFSQWIMPEHAODQ-GOSISDBHSA-N 410.477 4.616 0 50 HJAA CC(=O)OCC[C@]1(O)CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 4532984 SVJXBKQKUHYDPQ-IOFFNKKASA-N 418.574 4.565 0 50 HJAA CCOc1ccc2nc(NC(=O)CSc3nc(C)c(CC(C)C)[nH]3)sc2c1 4625790 LXNLCYRCJZDBEW-UHFFFAOYSA-N 404.561 4.656 0 50 HJAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(I)cc1F 5065200 WQSDDZPTUZACSO-UHFFFAOYSA-N 413.274 4.975 0 50 HJAA Cc1ccccc1NC(=O)Nc1nnc(Cc2cccc(Br)c2)s1 8739197 STQSJWJZANHRJT-UHFFFAOYSA-N 403.305 4.844 0 50 HJAA Cc1cc(Cl)ccc1C(=O)[C@@H]1CCCN(C(=O)CCn2c(C)nc3ccccc32)C1 12448294 ABCWZEIDHWTANE-GOSISDBHSA-N 423.944 4.818 0 50 HJAA FC(F)(F)c1cccc(Cc2noc(CN3CCCN(C4CCCCC4)CC3)n2)c1 19635755 MWYTVUVROHEBCU-UHFFFAOYSA-N 422.495 4.520 0 50 HJAA O=C(NC[C@H](c1ccc(Cl)cc1)N1CCCC1)c1cc(-c2cccs2)on1 32622923 LPZUHHSKODBMAE-QGZVFWFLSA-N 401.919 4.623 0 50 HJAA O=C1C[C@@H](N2CCc3ccccc3C2)C(=O)N1c1ccccc1Sc1ccccc1 100120815 ATVMFVIQGSWNBZ-JOCHJYFZSA-N 414.530 4.528 0 50 HJAA Cc1cc(S(=O)(=O)N(C2CC2)[C@@H](C)c2cccc(C(F)(F)F)c2)cnc1Cl 170630062 BWHQSRDZPNZKBA-LBPRGKRZSA-N 418.868 4.977 0 50 HJAA COc1ccc([C@@H]2CCCCCN2C(=O)C[C@@H]2c3ccccc3CCN2C(C)=O)cc1 247959255 UTHUQHFKSONOOV-LOSJGSFVSA-N 420.553 4.675 0 50 HJAA CC(C)n1c(C(F)(F)F)nc2cc(C(=O)N(C)[C@@H]3[C@@H]4CCO[C@H]4C3(C)C)ccc21 252516408 SJIKECIKEAXFPB-IAOVAPTHSA-N 409.452 4.522 0 50 HJAA Cc1cc(C(=O)NC[C@@H](C)c2nc3ccccc3o2)c2cc(Br)ccc2n1 746562505 ITIVOTHEKFWEPL-GFCCVEGCSA-N 424.298 4.980 0 50 HJAA COc1ccc2c(C)c(C(=O)N3C[C@H](C4CC4)O[C@H](c4ccccc4)C3)oc2c1OC 1857720253 LGULVAJSQIRCBY-LEWJYISDSA-N 421.493 4.751 0 50 HJAA COc1cc(C)ccc1OCC(=O)Nc1nc(-c2nccc3ccccc23)cs1 2325731526 RJONFEMAJDWYKA-UHFFFAOYSA-N 405.479 4.693 0 50 HJAA Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c(C)c1 673768 IRGTYHIHVUFXQR-UHFFFAOYSA-N 422.550 4.984 0 50 HJAA O=c1c2cnn(-c3ccccc3)c2nc(-c2cccs2)n1-c1ccc(Cl)cc1 752767 LAWJKUUBGLZSBZ-UHFFFAOYSA-N 404.882 4.953 0 50 HJAA aggregator CCOc1ccc(NC(=O)Cn2cc(C(=O)c3cccs3)c3ccccc32)cc1 1114824 JDEFSUBWDQRXML-UHFFFAOYSA-N 404.491 4.971 0 50 HJAA CC(C)C[C@@H](C(=O)Nc1ccc(Cl)c(Cl)c1)N1C(=O)c2ccccc2C1=O 1174909 HRNHWJSKOBHXNG-KRWDZBQOSA-N 405.281 4.643 0 50 HJAA O=C1[C@H](Oc2ccccc2)[C@H](c2ccc3c(c2)OCO3)N1Cc1ccc(Cl)cc1 1446154 LCYBVSBCONNXHF-FCHUYYIVSA-N 407.853 4.600 0 50 HJAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(OC)c(OC)c1)Nc1ccccc1-2 2062113 QSTDHJDJSJQSBS-HXUWFJFHSA-N 424.526 4.951 0 50 HJAA Cn1ncc(Cl)c1-c1nc2c3c4c(sc3ncn2n1)C[C@@H](C(C)(C)C)CC4 2798450 CPKDSELTYSHYKK-JTQLQIEISA-N 400.939 4.544 0 50 HJAA O=C(CSc1nccc(-c2ccc(Br)cc2)n1)Nc1ccccc1 2805539 ACNPBYIXOLGIOV-UHFFFAOYSA-N 400.301 4.637 0 50 HJAA CC(=O)N1CCN(c2ccc(NCc3ccc(OCc4cccs4)cc3)cc2)CC1 4148907 PCAXDYQRWOTVFA-UHFFFAOYSA-N 421.566 4.608 0 50 HJAA CS(=O)(=O)Nc1ccc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 4809398 FETRPSFHKNBSQQ-UHFFFAOYSA-N 416.886 4.756 0 50 HJAA Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)N2CCCCC2)CC1 5043119 UFLILZQXTJCSMB-UHFFFAOYSA-N 401.938 4.528 0 50 HJAA Cc1cc2c(c(-c3ccc(Cl)cc3)c1)O[C@@H](CNC(=O)Cc1csc(C)n1)C2 12078063 WLXSMNGDPSFZRJ-LJQANCHMSA-N 412.942 4.743 0 50 HJAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)N[C@H](C)c2ccccc2)c1 12431483 WUYLCNQHHJXNBX-LJQANCHMSA-N 422.569 4.972 0 50 HJAA COc1ccccc1CCC(=O)N[C@H]1CC(C)(C)Cc2c1cnn2-c1ccccc1 12583869 QFZSDNZHMMVJHM-NRFANRHFSA-N 403.526 4.643 0 50 HJAA CN(C(=O)c1ccc2cccc(Cl)c2n1)[C@@H]1CCCN(Cc2ccccc2F)C1 12714557 ADNKDKFKVBGWNQ-GOSISDBHSA-N 411.908 4.764 0 50 HJAA COc1ccc(CN2CC[C@H](N(C)Cc3cc4ccccc4s3)CCC2=O)cc1 15000215 DTMZTTKBKUGPES-HXUWFJFHSA-N 408.567 4.923 0 50 HJAA Cc1ccc([C@@H]2Cn3nnc(-c4nc(-c5ccccc5Cl)no4)c3CO2)c(C)c1 169758515 CCLWVSFZYMUTDE-SFHVURJKSA-N 407.861 4.537 0 50 HJAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 239090911 HKHQLIVJCSXRRW-QIAHLVEQSA-N 423.553 4.840 0 50 HJAA biogenic O=C(c1ccccn1)[C@@H]1CCCN(C(=O)c2ccc(CSc3ccccn3)cc2)C1 1506399120 KAYWQNQLWMQMMN-HXUWFJFHSA-N 417.534 4.504 0 50 HJAA C[C@H](c1ccccc1)N1C[C@H](C(=O)Nc2cccc3c(Cl)ncc(F)c23)CC1=O 2325819717 OBOMACKATYBJPQ-UKRRQHHQSA-N 411.864 4.576 0 50 HJAA Cc1cc(C)c(N2C(=O)c3ccc(-c4nc5ccccc5c(=O)o4)cc3C2=O)c(C)c1 706544 KEUAPKISEQHXTO-UHFFFAOYSA-N 410.429 4.581 0 50 HJAA CCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1cccc(OC(C)=O)c1 708651 GYOGROBPNRKKGE-UHFFFAOYSA-N 415.492 4.831 0 50 HJAA CCOC(=O)c1c(NC(=O)COc2cc(C)cc(C)c2C)sc2c1CCCC2 1122601 FJHCUQZLGGDYGN-UHFFFAOYSA-N 401.528 4.746 0 50 HJAA O=C(c1ccc(-c2ccccc2)c(F)c1)[C@H]1CCCN(C(=O)CCc2ccccn2)C1 11820978 BQPSMPKOHDPFPN-NRFANRHFSA-N 416.496 4.942 0 50 HJAA O=C(NC[C@H]1Cc2cc(-c3cncnc3)cc(Cl)c2O1)c1cccc2ccccc12 11840881 SIHAIMDTBVRGSG-LJQANCHMSA-N 415.880 4.684 0 50 HJAA C[C@H](c1nccs1)N(C)C(=O)[C@@H]1CC(C(c2ccccc2)c2ccccc2)=NO1 12100014 NHMMUWIIBHDWCD-UZLBHIALSA-N 405.523 4.640 0 50 HJAA O=C(CCCCc1ccccc1)N1CCC[C@](CO)(Cc2ccc(F)cc2F)C1 12203993 ADHAYVNBHQZGLK-DEOSSOPVSA-N 401.497 4.521 0 50 HJAA Cc1cc(NC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)nn1C 17092593 DIHFEQJSXDQSAR-UHFFFAOYSA-N 421.298 4.959 0 50 HJAA C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)n1nc(C(F)(F)F)c(Br)c1C1CC1 17092895 YANHPWOAIVBODE-OUAUKWLOSA-N 422.289 4.892 0 50 HJAA O=C(CCCOc1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20272604 AHHAIGPXRJMSJL-UHFFFAOYSA-N 414.549 4.779 0 50 HJAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN(C)Cc1ccc2nccnc2c1 55271115 PDTLWFWXHABEMM-UHFFFAOYSA-N 422.872 4.607 0 50 HJAA FC(F)Oc1cc(Cl)ccc1C1=C[C@H](c2ccc(Cl)cc2)n2nnnc2N1 101185538 FNHFTJUDMKUTLR-CQSZACIVSA-N 410.211 4.637 0 50 HJAA Cc1ccc2cccc(OS(=O)(=O)c3cc(Br)c(C)cc3C)c2n1 225538542 CYBCQBGDXILVPO-UHFFFAOYSA-N 406.301 4.690 0 50 HJAA C[C@@H](c1cc2ccccc2o1)N(C)S(=O)(=O)c1ccc(Br)c(F)c1 392322193 NQILSHCVIRXXJJ-NSHDSACASA-N 412.280 4.716 0 50 HJAA CN(C(=O)Nc1cccc([S@](C)=O)c1)[C@@H](c1ccncc1)c1ccc(Cl)cc1 483609349 YASMTNLCWCRLAJ-NGOKVRLYSA-N 413.930 4.726 0 50 HJAA CN(C)CCCOc1ccc(CNc2nc(-c3cccnc3)nc3ccccc23)cc1 728568997 FDPXJLCEDFPPAN-UHFFFAOYSA-N 413.525 4.634 0 50 HJAA Cc1noc(C)c1CSc1ncccc1C(=O)OCCSc1ccccc1 782518537 KJDJTCXYZLCYTI-UHFFFAOYSA-N 400.525 4.928 0 50 HJAA O=C(NCc1ccc([C@@H](F)C(F)(F)F)cc1)c1cnc(OCc2ccccc2)cn1 1875329943 LVRBBIAICIYTCH-LJQANCHMSA-N 419.378 4.559 0 50 HJAA Cc1noc(C)c1CC(=O)Nc1cccc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1 1875380739 YDACKOFOTRUMBM-UHFFFAOYSA-N 417.387 4.744 0 50 HJAA COc1ccc2cc(-c3oc4cc5c(cc4c3CC(=O)O)CCC(=O)N5)ccc2c1 2084394553 VAYLPXSWBAGQCV-UHFFFAOYSA-N 401.418 4.773 0 50 HJAA CCOC(=O)c1c(N)n(-c2cc(Cl)cc(Cl)c2)c2nc3ccccc3nc12 636285 JPLGFOQXYDXJBW-UHFFFAOYSA-N 401.253 4.639 0 50 HJAA Cc1sc2nc(SCC(=O)Nc3ccccc3C(F)(F)F)nc(N)c2c1C 801795 ABPUZYGNWCPEPZ-UHFFFAOYSA-N 412.462 4.640 0 50 HJAA NS(=O)(=O)c1ccc(Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1 1123645 BPEJCDYFHOLOAR-UHFFFAOYSA-N 400.312 4.508 0 50 HJAA CCOC(=O)c1ccc(-c2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CCCC5)o2)cc1 1172151 PSRBCVFZJRAUKM-UHFFFAOYSA-N 420.490 4.967 0 50 HJAA Cc1ccc(/C=C/C(=O)NCc2cccc(CNC(=O)/C=C/c3ccc(C)cc3)c2)cc1 2114649 KVXHFDUGKHOUPN-YXLFCKQPSA-N 424.544 4.963 0 50 HJAA CSc1nnc2c(n1)O[C@H](c1cccs1)Nc1ccc(Br)cc1-2 2978094 VVONWUOEZOBLRD-CYBMUJFWSA-N 407.318 4.588 0 50 HJAA CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Cl)c(Cl)c2)NC(=S)N1 4185172 SCAAJUJHIIYDIP-KRWDZBQOSA-N 407.322 4.530 0 50 HJAA Cc1cc(C(=O)N2CCC[C@H](C(=O)c3ccc(-c4ccccc4)c(F)c3)C2)nc(C)n1 11702212 WNGZXVXLTBXIAU-FQEVSTJZSA-N 417.484 4.635 0 50 HJAA COCc1ccc(C(=O)N2CCC(n3c(C)nc4cc(C(F)(F)F)ccc43)CC2)o1 12054076 GOSOHZDSFWPFFG-UHFFFAOYSA-N 421.419 4.580 0 50 HJAA Cc1c(C(=O)N[C@@H](C)Cc2ccsc2)sc2ncnc(NC3CCCC3)c12 12219059 ZYKVSBFQJQSHGS-LBPRGKRZSA-N 400.573 4.777 0 50 HJAA O=C(c1ccc2oc(Cc3ccccc3)nc2c1)N1CCN(C2CCCCC2)CC1 12298016 NLYDMBRSLPMOGO-UHFFFAOYSA-N 403.526 4.509 0 50 HJAA O=C(CCc1ccccc1)[C@H]1CCCN(Cc2nc(-c3ccc(Cl)cc3)no2)C1 12703414 MJFUTEZAJGHZBF-IBGZPJMESA-N 409.917 4.804 0 50 HJAA Cc1nn(C(C)C)c(C)c1CN1CCC[C@H](CCC(=O)NCc2ccccc2F)C1 13636557 CHPSTHGIFNZZRY-HXUWFJFHSA-N 414.569 4.529 0 50 HJAA COc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c(OC)c1 19792719 APMDJQIIZLKPCH-UHFFFAOYSA-N 402.494 4.514 0 50 HJAA COc1ccc2cc(-c3n[nH]cc3CNCCc3cnn(-c4ccccc4)c3)ccc2c1 20455068 ZIZZSLQSMHNELW-UHFFFAOYSA-N 423.520 4.757 0 50 HJAA O=C(NC[C@H]1Cc2cccc(-c3ccncc3)c2O1)c1csc(-c2cccs2)n1 20820687 CQWNDHFQHXNSPL-MRXNPFEDSA-N 419.531 4.667 0 50 HJAA CC[C@@H](C)C[C@@H](CC(=O)OC(C)(C)C)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C 44127020 GSRYOMXTHAIEMA-ZTRFORPCSA-N 403.519 4.879 0 50 HJAA CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)[C@H]1CCN(Cc2ccccc2)C1 44127041 WKOAMSSNOQWQQY-GOTSBHOMSA-N 410.558 4.619 0 50 HJAA COc1ccc(-c2ccc(C(=O)N3CC[C@@H](Nc4ccccc4)C3)c(F)c2)c(F)c1 170623058 OTSMAJIBGNJBHL-GOSISDBHSA-N 408.448 4.967 0 50 HJAA O=C1[C@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1c1cccc(Cl)c1 239159660 MOHSVONVIGPRDB-NEWJYFPISA-N 413.904 5.583 0 50 HJAA O=[N+]([O-])c1cc2c3c(c1)[C@@H]1C=CC[C@H]1CN3[C@@H](c1ccccc1Cl)[C@H]1CC=C[C@@H]21 239296959 DMMHGLMBSGVDRJ-MZKGMKKXSA-N 404.897 6.143 0 50 HJAA Cc1noc(C)c1CSc1ccccc1C(=O)NC[C@@H]1CCN(c2ccccc2)C1 498245615 ZHNCZMMXZRJFTN-IBGZPJMESA-N 421.566 4.840 0 50 HJAA Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)N1CCCC[C@H](N(C)C)C1 952962300 DASVVASOQIBTJZ-FQEVSTJZSA-N 406.526 4.877 0 50 HJAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CN1C[C@@H]2CCCN2C(=O)[C@H]1C 1772703871 QRAPWPKORHYSMI-UZLBHIALSA-N 404.510 4.612 0 50 HJAA C[C@H](Cc1nc(-c2ccccc2)no1)NC(=O)Nc1ncc(-c2ccccc2)s1 1875253972 IXVXVMNYEOPDBI-CQSZACIVSA-N 405.483 4.613 0 50 HJAA CN(CCc1ccc(C(F)(F)F)cc1)C(=O)c1cc(-c2ccc(F)cc2)nn1C 2325822728 LCEGIMQQQMUQNP-UHFFFAOYSA-N 405.395 4.560 0 50 HJAA Cc1ccccc1OCc1nnc(SCC(=O)c2ccc3ccccc3c2)n1C 679535 BBQAYSVQPWTUFK-UHFFFAOYSA-N 403.507 4.831 0 50 HJAA O=C(NC(=S)Nc1ccc(Cl)cc1Cl)c1ccccc1Br 1000804 FVMWIGZFIGBVOD-UHFFFAOYSA-N 404.116 4.883 0 50 HJAA S=C(c1cn(CCOc2cccc3ccccc23)c2ccccc12)N1CCOCC1 1105146 FSVKURGMTIUXSU-UHFFFAOYSA-N 416.546 4.881 0 50 HJAA Brc1cccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)o2)c1 1158576 ITSWEQLALUVEJL-UHFFFAOYSA-N 415.272 4.841 0 50 HJAA CCCCc1ccc(NC(=S)NC(=O)c2c(F)c(F)c(OC)c(F)c2F)cc1 2881918 VHNZJPPEOQPUQF-UHFFFAOYSA-N 414.424 4.721 0 50 HJAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Cl)cc3)C2=O)cc1C 4662548 SXMUNZBQFNQHBN-LICLKQGHSA-N 400.887 4.632 0 50 HJAA Cc1cccc(NC(=O)[C@@H](CC(C)C)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1 4724885 TVHZSVCXUGZIPR-GOSISDBHSA-N 419.308 4.951 0 50 HJAA O=C(CSc1nc(-c2ccccc2)nc2c1Cc1ccccc1O2)N1CCCCC1 6738934 FWPYFQBXLWMNKP-UHFFFAOYSA-N 417.534 4.945 0 50 HJAA Cc1c(Nc2nc3ccccc3nc2Nc2ccccc2)c(=O)n(-c2ccccc2)n1C 9579779 AACRIQCBOHHKBQ-UHFFFAOYSA-N 422.492 4.915 0 50 HJAA CC(C)c1cc(CN2CCC[C@@H](CNC(=O)c3ccc(-c4ccccc4)cc3)C2)n[nH]1 12302222 ONDAFLVISSPMQQ-FQEVSTJZSA-N 416.569 4.842 0 50 HJAA COc1ccc(/C=C(/NC(=O)/C=C/c2ccccc2)C(=O)OCc2ccccc2)cc1 16192379 IHHCSRGOHYNLEJ-ANEVDTJVSA-N 413.473 4.609 0 50 HJAA CC[C@H](C)c1ccc(S(=O)(=O)Nc2cnn(Cc3ccc(Cl)cc3)c2)cc1 17082778 ADFUWVNUKKVHGO-HNNXBMFYSA-N 403.935 4.899 0 50 HJAA Cc1nn2c(N3CCN(Cc4ccccc4)CC3)c3c(nc2c1-c1ccccc1)CCC3 54284507 RTICHNOMIQKSLL-UHFFFAOYSA-N 423.564 4.516 0 50 HJAA CC(C(=O)Nc1ccc(-n2ncc3ccccc32)cc1)=C1CN(C(=O)OC(C)(C)C)C1 170600733 MKWBWEFPGBLJHC-UHFFFAOYSA-N 418.497 4.531 0 50 HJAA Fc1ccccc1-c1csc(CNCc2c(Cl)cccc2N2CCOCC2)n1 241231266 KTLAREPKXCLILJ-UHFFFAOYSA-N 417.937 4.729 0 50 HJAA C[C@H](NC(=O)c1cc2cc(C(C)(C)C)ccc2[nH]1)c1nc(Cc2ccccc2)no1 1294495106 YACOFWSTHBFKPT-HNNXBMFYSA-N 402.498 4.930 0 50 HJAA CCOc1cccc(CNC[C@@H]2C[C@](C)(CO)N(CC)[C@@H]2c2ccc(Cl)cc2)c1 1565511476 DECUWLJCZKDOJF-TUACAJSNSA-N 416.993 4.662 0 50 HJAA CCOC(=O)c1c(NC(=O)c2cc3ccccc3o2)sc(C(=O)OC(C)C)c1C 950493 BMTCDFVWNJHKLR-UHFFFAOYSA-N 415.467 4.797 0 50 HJAA CCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC2CCCCCC2)cc1Cl 1074587 KKSYDEMTTJJURZ-IBGZPJMESA-N 406.910 4.633 0 50 HJAA O=C(Nc1cccc2nsnc12)c1ccc(-c2ccc(Br)cc2)o1 1219201 JDLVXRIHBQJQAX-UHFFFAOYSA-N 400.257 4.966 0 50 HJAA O=C(O)COc1c(Cl)cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1Cl 2333178 QZIYHSQVUIAOCW-ZSOIEALJSA-N 424.261 4.698 0 50 HJAA CCN(CC)CCC[C@H](C)NC(=O)c1c(NC(=O)c2ccccc2)sc(C)c1C 2895981 NGBKVAYRRPOPPU-INIZCTEOSA-N 415.603 4.858 0 50 HJAA COc1ccc(Cl)cc1NC(=S)NC(=O)CSc1ccc(Cl)cc1 2999352 QOQBRJDBIFZDFL-UHFFFAOYSA-N 401.340 4.607 0 50 HJAA Cc1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc1NC(=O)c1ccc(Cl)cc1 4820699 QYBUMPKJXKRXIB-ROUUACIJSA-N 412.873 4.506 0 50 HJAA Cc1ccc(-c2csc(NC(=O)COc3ccc4c(C)cc(=O)oc4c3)n2)cc1 9361368 QFKWPTTZBQNJIG-UHFFFAOYSA-N 406.463 4.551 0 50 HJAA biogenic Cc1c(C(=O)NCC(C)C)sc2ncnc(NCCc3c[nH]c4ccccc34)c12 12150558 GIWFRTDEWZOIQO-UHFFFAOYSA-N 407.543 4.521 0 50 HJAA Cc1ccccc1C[C@@H](C1CCN(C(=O)C2CCCCC2)CC1)N(C)C(=O)C1CCC1 12191464 OFODXPTZZJRTMQ-VWLOTQADSA-N 424.629 4.984 0 50 HJAA COc1ccc(CN2CCC[C@H](c3[nH]ncc3-c3c(F)cccc3F)C2)c(F)c1 14985790 IGMCZKVDMFRXFZ-HNNXBMFYSA-N 401.432 4.882 0 50 HJAA CCc1sc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c(C(=O)OC)c1-c1ccccc1 17090326 KCKYVNCGERSSQD-HUUCEWRRSA-N 415.511 4.594 0 50 HJAA COCc1ccc(CNc2nc(C)c(-c3ccn(-c4ccc(OC)cc4)n3)s2)o1 23543165 UEMLNKWXHDCPOB-UHFFFAOYSA-N 410.499 4.664 0 50 HJAA OCc1ccc(-c2c(-c3ccccc3)ncn2C[C@H](c2ccco2)N2CCCC2)o1 65385849 RAJUNSCSFBWOBF-HXUWFJFHSA-N 403.482 4.733 0 50 HJAA Cc1nn(C)c(C)c1/C=C1/C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1O 118916021 IFDSJTUAVYQLDO-CAIWRCEASA-N 412.618 4.795 0 50 HJAA O=C(NC[C@@H](c1cccnc1)N1CCCCC1)c1ccc(-c2cccc(F)c2)cc1 952990348 MHXIUHXBUHMPRS-DEOSSOPVSA-N 403.501 4.845 0 50 HJAA O=C(/C=C/c1cccc(Cl)c1Cl)Nc1ccccc1OCCn1ccnc1 2325717954 FDLRIIHTWZAUQG-CMDGGOBGSA-N 402.281 4.921 0 50 HJAA CCc1ccc(CCNC(=O)CN(C)[C@H](c2ccccc2)c2ccc(F)cc2)cc1 2332239365 LDRLOSFVXKBCTQ-AREMUKBSSA-N 404.529 4.768 0 50 HJAA COc1cc(OC)cc(C(=O)Nc2ccc(Br)cc2C(F)(F)F)c1 676173 BWILXOFHKFCXPG-UHFFFAOYSA-N 404.182 4.737 0 50 HJAA O=C(CSCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)Nc1ccccc1 1146513 CCGSXOJILIUXBP-UHFFFAOYSA-N 402.825 4.669 0 50 HJAA O=C(NCc1ccccc1)c1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 1163275 CXWQDQWLYLYUJY-UHFFFAOYSA-N 417.472 4.684 0 50 HJAA O=C(Cc1ccccc1)NC(=S)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1 1180000 FMQRDMYQDKCMHF-UHFFFAOYSA-N 423.925 4.648 0 50 HJAA COc1cc(-c2n[nH]c(=S)n2-c2cccc(C(F)(F)F)c2)cc(OC)c1OC 1443461 QJKFBVZQCXPXEU-UHFFFAOYSA-N 411.405 4.641 0 50 HJAA COc1cc(OC)c(NC(=O)OCCOc2ccc(C)cc2Cl)cc1Cl 2173810 NWAQSKMVVDZBCO-UHFFFAOYSA-N 400.258 4.947 0 50 HJAA Cc1cc(O[C@@H](C)C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc(C)c1Cl 2830396 DQYSNPODFVRQNS-INIZCTEOSA-N 407.341 4.726 0 50 HJAA COc1cc(Br)cc2cc(C(=O)Nc3ccc4ccccc4c3)c(=O)oc12 2853862 TUUKRNGGMOHROP-UHFFFAOYSA-N 424.250 4.970 0 50 HJAA COc1ccccc1-c1c(C)nn2c(Nc3ccc(NC(C)=O)cc3)cc(C)nc12 5346098 GQSGXPGXZTVTRM-UHFFFAOYSA-N 401.470 4.724 0 50 HJAA CC[C@@H]1CCc2c(sc(NC(=O)c3ccnn3C)c2C(=O)Nc2cccc(C)c2)C1 6489415 VNBUWHCHWBTXGT-OAHLLOKOSA-N 422.554 4.810 0 50 HJAA O=C([C@H]1CC=CCC1)N1CCc2ccc(NC(=O)C3(c4ccccc4)CC3)cc2C1 11814586 ZHJPRNJYANAMDB-FQEVSTJZSA-N 400.522 4.598 0 50 HJAA CSc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)/C=C/c2ccccc2)CC3)cc1 12166212 HKDZXDLASDEGLS-SQEWALACSA-N 406.551 4.689 0 50 HJAA Fc1ccccc1Cc1noc(CN2CCC[C@@H]2c2nc3ccc(Cl)cc3[nH]2)n1 12305132 WAFCGMQVXUCKII-GOSISDBHSA-N 411.868 4.666 0 50 HJAA Cc1ccc(COc2c(Cl)cc(/C=C3\NC(=S)N(C)C3=O)cc2Cl)cc1 15010631 FYNNPHXYJSCUCG-SXGWCWSVSA-N 407.322 4.568 0 50 HJAA CCOc1cccc(CN(CC2CCN(C3CCCC3)CC2)C[C@@H]2CCCO2)c1 15067661 GHIIAHSCOSEESS-VWLOTQADSA-N 400.607 4.721 0 50 HJAA Cc1ccc(-n2ncc3c2CCC[C@H]3NCc2ccc(OC(C)C)c(CO)c2)cc1C 15073380 ZFKSUPYCCJUGPM-XMMPIXPASA-N 419.569 4.936 0 50 HJAA O=c1[nH]c(=S)n(C2CCCC2)c2nc(-c3ccc4c(c3)OCO4)cc(C(F)F)c12 20603437 CNAQVGQQEDLWTO-UHFFFAOYSA-N 417.437 4.902 0 50 HJAA Cc1nn(Cc2cccc(Cl)c2)c2nc(-c3ccn(C)n3)cc(C(F)(F)F)c12 20615608 YBDCEFCQEYCPKO-UHFFFAOYSA-N 405.811 4.861 0 50 HJAA Cc1ccn(C[C@H](C)CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)n1 20616418 KIJXJFWWDTVOPS-GOSISDBHSA-N 414.553 4.877 0 50 HJAA CC(C)Cn1nc(C(=O)O[C@H](C)c2nc3cc(Cl)ccc3[nH]2)c2ccccc2c1=O 170625403 FWXBMMBPUDGZQP-CYBMUJFWSA-N 424.888 4.500 0 50 HJAA Cc1sc(NC(=O)c2cc(=O)c3ccccc3[nH]2)nc1-c1ccc2c(c1)CCC2 464095467 OHPUYXPNHJDWPU-UHFFFAOYSA-N 401.491 4.701 0 50 HJAA C[C@H](Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1)C(=O)O 956369 YPROHFBQSFVDGY-VIFPVBQESA-N 412.747 4.984 0 50 HJAA CC1=Nc2ccccc2N=C(NC(=O)CSc2nnc(C)s2)[C@H]1c1ccccc1 1128630 KWXDNIICYIJJGZ-LJQANCHMSA-N 421.551 4.675 0 50 HJAA C[C@@H](SCc1ccccc1)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1 1141399 GYOUGGDEEPINEQ-LJQANCHMSA-N 418.562 4.920 0 50 HJAA C[C@@]12C(=O)N(c3ccc(Cl)cc3O)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 1181713 KEBCAKROWZVVNT-YQDNHFOKSA-N 415.876 4.832 0 50 HJAA Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccccc2F)cc1C 4891094 IHMKLOQBPNNMMJ-BKUYFWCQSA-N 408.498 4.591 0 50 HJAA Cc1ccc2c(C)c(C(=O)N3CCC[C@@](CO)(Cc4ccc(F)cc4F)C3)oc2c1 11662578 VEWBUZDLJNIPOU-XMMPIXPASA-N 413.464 4.785 0 50 HJAA Cn1c(CN2CCC[C@H](C(=O)Nc3ccc(-c4ccco4)cc3)C2)nc2ccccc21 11663403 BPKSMEAPZCFOLV-IBGZPJMESA-N 414.509 4.684 0 50 HJAA COc1cc(CN2CCC[C@@H](C(=O)c3ccc(SC)cc3)C2)cc(Cl)c1O 11873377 YPAXPFPIUYDQCM-MRXNPFEDSA-N 405.947 4.871 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3)cc2CN(C)[C@@H](C)c2ccncn2)c(F)c1 14949944 BARVMRFHECJHLF-KRWDZBQOSA-N 417.488 4.670 0 50 HJAA O=C(C[C@H](c1ccc(F)cc1)c1ccc(Cl)cc1)N[C@H](C(=O)O)c1ccccc1 218329293 URCAJYGASOUSQE-UNMCSNQZSA-N 411.860 4.943 0 50 HJAA O=C1[C@@H]2[C@@H](C(=O)N1Cc1ccco1)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1 222309679 XGZMPBYVTSBLSM-NBMBROAQSA-N 407.469 4.699 0 50 HJAA CN1CCC2(CC1)C[C@@H](NC(=O)c1ncsc1-c1ccccc1)c1ccccc1O2 437622989 UOKNPAYSYKSZOH-LJQANCHMSA-N 419.550 4.528 0 50 HJAA Cc1ccc(C)c([C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(F)(F)F)C(C)C)c1 1875346076 RRMNMDVCYGUUJN-HBMCJLEFSA-N 407.476 4.694 0 50 HJAA CNc1ccc(Cl)c(C(=O)O[C@H](C)C(=O)N[C@H](C)c2ccc3ccccc3c2)c1 2325861918 CUBSTMVSHQQIRI-HUUCEWRRSA-N 410.901 4.958 0 50 HJAA O=c1[nH]c2ccc(Br)cc2cc1-c1noc(Cc2cccc(Cl)c2)n1 2325863374 HDLYSOHLLMPYCR-UHFFFAOYSA-N 416.662 4.585 0 50 HJAA O=S(=O)(/C=C/c1ccccc1Br)NCc1cc2ccccc2s1 2325882723 HYGGWKBZJYJLBQ-MDZDMXLPSA-N 408.342 4.754 0 50 HJAA COc1cc(-c2nnc(SCc3c(F)cccc3Cl)o2)cc(OC)c1OC 850231 LUPVTKWGIRNKRX-UHFFFAOYSA-N 410.854 4.847 0 50 HJAA CCc1ccc(S(=O)(=O)Nc2ccc(OC(=O)c3ccc(Cl)cc3)cc2)cc1 1191241 DRLOMWJFPOJVGD-UHFFFAOYSA-N 415.898 4.922 0 50 HJAA Cc1nc2ccc(Br)cc2c2c1C[C@H]([C@@](C)(Cl)Br)O2 1211862 CVHUBQBRMHLQCZ-TZMCWYRMSA-N 405.517 4.959 0 50 HJAA biogenic O=S(=O)(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc(Cl)cc1 2767206 KJMTZECJAADCPL-UHFFFAOYSA-N 423.925 4.671 0 50 HJAA Cc1ccc(OCc2nn(CN3CCC(c4ccccc4)CC3)c(=S)n2C)cc1C 4520443 AATLDPUMYIIZEU-UHFFFAOYSA-N 422.598 4.984 0 50 HJAA CC(=O)c1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)/C=C/c2ccccc2)cc1 4844962 GIUOAKIAQQGBAB-YNAMZBFMSA-N 410.473 4.698 0 50 HJAA aggregator CCOc1ccc(S(=O)(=O)Nc2ccc(-c3cn4ccc(C)cc4n3)cc2)cc1 6143563 ILOTWUWVHWYLTG-UHFFFAOYSA-N 407.495 4.509 0 50 HJAA O=C(CCC1CCN(Cc2ccc3c(c2)OCCO3)CC1)Nc1ccccc1Cl 11838273 TWAJLCFGYQDYQH-UHFFFAOYSA-N 414.933 4.742 0 50 HJAA COc1cccc(CCNC(=O)[C@H]2CC23CCN(CC[C@@H](C)c2ccccc2)CC3)c1 12202947 XZLZRLMQCNVOJD-PXDATVDWSA-N 420.597 4.650 0 50 HJAA Cc1ccnn1CCC(=O)N1CCC[C@H](C(=O)c2ccc(-c3ccccc3)c(F)c2)C1 12591095 KQPBGBSVCRVDOZ-NRFANRHFSA-N 419.500 4.509 0 50 HJAA COC(=O)c1cc(C)sc1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2C(C)C 13961119 HWHYFJGBNDONMI-UHFFFAOYSA-N 412.515 4.607 0 50 HJAA Cc1csc(SCC(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccn2)n1 14980796 SNYCUDMXDOIIOS-OAQYLSRUSA-N 420.563 4.594 0 50 HJAA CC[C@@H]1CCc2c(sc(NC(=O)CCC(=O)O)c2C(=O)Nc2ccccc2C)C1 17090011 ZEBLQYBJYVKFKR-CQSZACIVSA-N 414.527 4.627 0 50 HJAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cnc(SC)nc2)c1 20534269 IFVWVCAIBBPUHB-HSZRJFAPSA-N 416.550 4.836 0 50 HJAA Oc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc3c(c2)OCCO3)c1 23366637 NIPABUUKGUSDRZ-SANMLTNESA-N 412.489 4.792 0 50 HJAA O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1cccc(Cl)c1 55535494 PXSDQLCMUYGVGW-UHFFFAOYSA-N 405.929 4.915 0 50 HJAA COc1ccc(-c2cc(C(=O)N(Cc3c(C)nn(C)c3C)c3ccccc3)no2)cc1 238900537 JHJGSOITCBASFB-UHFFFAOYSA-N 416.481 4.548 0 50 HJAA CC1=CC(C)(C)N2C(=O)[C@@]3(SCC(=O)N3c3ccc(C)c(C)c3)c3cccc1c32 253495555 JFPGAZDKSDBVPK-DEOSSOPVSA-N 404.535 4.778 0 50 HJAA O=C(c1ccc2noc(-c3ccc(F)cc3)c2c1)N1CCO[C@@H](c2ccc(F)cc2)C1 437948349 AIZGQFSORPYZAE-JOCHJYFZSA-N 420.415 4.987 0 50 HJAA Cc1ccc(N2C[C@H](c3nc(-c4cc(C)c5ccccc5n4)no3)CC2=O)cc1F 771246803 OPSUVGZEAQSGAX-OAHLLOKOSA-N 402.429 4.561 0 50 HJAA COc1cc(/C=C/C(=O)O)c(Br)cc1OCc1c(F)cccc1Cl 1857526031 AJFRQVBTAMNPOD-AATRIKPKSA-N 415.642 4.927 0 50 HJAA CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc3c4c(cccc24)CC3)NC(=S)N1 655231 RWUGVNVLHSRBPH-HSZRJFAPSA-N 413.546 4.678 0 50 HJAA CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccccc2Cl)cc1 839821 SVWYHWFTKRELCX-UHFFFAOYSA-N 414.914 4.559 0 50 HJAA Cc1onc(-c2ccccc2)c1C(=O)Nc1sc2c(c1C(N)=O)CCCCCC2 996364 NLSKWKMKDKHKLM-UHFFFAOYSA-N 409.511 4.722 0 50 HJAA Cc1ccc(-n2c3c(cc(C(=O)Nc4cccc(Cl)c4)c2=O)C(=O)CCC3)cc1 1112123 CBTCPJSIWPEAMM-UHFFFAOYSA-N 406.869 4.571 0 50 HJAA Cc1ccc(N[C@@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 1170848 UURMYOCEFKNIOC-NRFANRHFSA-N 400.931 4.780 0 50 HJAA COc1ccccc1O[C@H](C)C(=O)Nc1nnc(SCc2ccccc2C)s1 3105426 NNFAULZAZQGYOO-CQSZACIVSA-N 415.540 4.553 0 50 HJAA CN(C)c1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccccc2)N2NC=NC2=N3)cc1 4853920 IDNPDJUMNFBNLJ-JWQCQUIFSA-N 421.504 4.557 0 50 HJAA CN(C)c1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2)N2NC=NC2=N3)cc1 4853923 IDNPDJUMNFBNLJ-LOSJGSFVSA-N 421.504 4.557 0 50 HJAA CC(=O)c1cc(CC(=O)N[C@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2)cs1 12457343 FKJOVYYACAOMJC-IBGZPJMESA-N 407.539 4.509 0 50 HJAA COc1ccccc1OCCCOc1ccc(Cl)cc1/C=C1\SC(=O)NC1=O 15857235 MZGYLVVZBMINKV-PDGQHHTCSA-N 419.886 4.520 0 50 HJAA CCn1ncc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)c1C 118928077 VKRFPVDWWWRUGS-WCHYJMRNSA-N 410.602 4.889 0 50 HJAA CC(C)=C[C@H]1[C@@H](C(=O)N2CCCN(C(=O)Nc3cccc(Cl)c3)CC2)C1(C)C 170604457 MCBJBFHNCUKGSL-OALUTQOASA-N 403.954 4.645 0 50 HJAA CNC(=O)COc1ccccc1C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 645877 FWRBMDHIOZTRJL-UHFFFAOYSA-N 410.857 4.509 0 50 HJAA CCCc1ccc(OCc2ccc(C(=O)NCCc3ccccc3OC)o2)c(OC)c1 999767 LOMLCAVBHVHOGH-UHFFFAOYSA-N 423.509 4.801 0 50 HJAA O=C(C[C@H](c1ccccc1)c1ccccc1O)NCC1(c2ccccc2)CCOCC1 4507444 WTFGHOBAXZYWCM-XMMPIXPASA-N 415.533 4.779 0 50 HJAA Cc1ccc(-c2nn([C@@H](C)C(=O)Nc3ccccc3Cl)c(=O)c3c2CCCC3)cc1 6767194 ZUPLWNHNXIESNS-INIZCTEOSA-N 421.928 4.951 0 50 HJAA Cc1cccc(-c2cnc(C)nc2[C@@H]2CCCN(C(=O)c3cc(C(C)C)n[nH]3)C2)c1 11789935 REUMNARICBFDIM-LJQANCHMSA-N 403.530 4.627 0 50 HJAA CC(C)(C)C(=O)Nc1ccnn1C1CCN(Cc2ccccc2C(F)(F)F)CC1 11815681 XMXWECDBYNCRRE-UHFFFAOYSA-N 408.468 4.724 0 50 HJAA COc1ccc(-c2nc(CN3CCC([C@H](O)c4cccs4)CC3)c(C)o2)cc1C 11873105 RQKFMTLACQPSMS-QFIPXVFZSA-N 412.555 4.974 0 50 HJAA CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C(=O)c1cccc(F)c1F 11998366 SIYWPTLIUPYNLO-UHFFFAOYSA-N 406.904 4.645 0 50 HJAA COc1ccc(CN(Cc2cccnc2)C(=O)/C=C/c2ccccc2Cl)cc1OC 12152480 WXKXFARGIYTINE-ZRDIBKRKSA-N 422.912 4.994 0 50 HJAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1F)C1CCN(C2CCC2)CC1 12452317 XJPIMRXDQKDZKL-QFIPXVFZSA-N 400.563 4.835 0 50 HJAA COc1cccc(-c2nc(CN3CCC[C@@H](OCc4ccccc4)C3)c(C)o2)c1OC 19220917 UGFOCNWAHMLJFF-HXUWFJFHSA-N 422.525 4.848 0 50 HJAA O=C(c1cc2c(s1)CCCC2)N1CCN(Cc2c(Cl)cccc2Cl)CC1 20606447 GOHWHSFOADLMFL-UHFFFAOYSA-N 409.382 4.892 0 50 HJAA CCc1ccc([C@@H](CNC(=O)c2cc(-c3ccccc3)on2)N2CCCCC2)cc1 32622341 HDWVIOOZUONRTC-HSZRJFAPSA-N 403.526 4.861 0 50 HJAA Cc1ccncc1COC(=O)C(C)(C)[C@@H](O)c1cccc(OCc2ccccc2)c1 2325725142 LXNLDYJFACHQJJ-QHCPKHFHSA-N 405.494 4.772 0 50 HJAA Cc1cc(C)c(CN2CCC[C@@]23CCCN(C2CC2)C3=O)cc1CN1CCC(C)CC1 2356152425 IMVUVRCHUKIQSC-MHZLTWQESA-N 423.645 4.655 0 50 HJAA COC(=O)c1c(NC(=O)COc2cc(C)c(Cl)c(C)c2)sc2c1CC[C@@H](C)C2 636817 XZEJTOGFDXQIPM-LLVKDONJSA-N 421.946 4.947 0 50 HJAA Cc1ccc(-c2cc(C(=O)Nc3nnc(-c4ccncc4)s3)c3ccccc3n2)o1 1068335 ZXRTUBHUTXPXNM-UHFFFAOYSA-N 413.462 4.969 0 50 HJAA Cn1c(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)nnc1-c1cccc(N)c1 1142251 YTDFAVNBAISVRJ-UHFFFAOYSA-N 412.518 4.611 0 50 HJAA CC(=O)C1=C(C)NC(SCC(=O)c2ccccc2)=C(C#N)[C@@H]1c1sccc1C 1199137 IOGJWWAXGCHLQO-FQEVSTJZSA-N 408.548 4.958 0 50 HJAA O=C(Nc1c(F)c(F)c(F)c(F)c1F)c1cccc(Cn2cc(Cl)cn2)c1 2088163 YPSHCESLZSNJFU-UHFFFAOYSA-N 401.722 4.533 0 50 HJAA COc1ccccc1O[C@@H](C)C(=O)Nc1nnc(SCc2ccccc2C)s1 3105428 NNFAULZAZQGYOO-AWEZNQCLSA-N 415.540 4.553 0 50 HJAA Cc1ccc(C(=O)[C@@H](OC(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc2)cc1C 4913824 RQOYJNFMCYBBQU-VWLOTQADSA-N 411.457 4.926 0 50 HJAA CCOC(=O)c1cc(C(=O)c2ccc(F)cc2)n2cnc(-c3ccccc3F)cc12 5592851 ADOPBTJVDMNUQV-UHFFFAOYSA-N 406.388 4.687 0 50 HJAA c1ccc2c(c1)CC(N1CCC(CN(Cc3ccsc3)C[C@H]3CCCO3)CC1)C2 12458811 KDTYWJIXFFPLFB-RUZDIDTESA-N 410.627 4.609 0 50 HJAA Fc1ccccc1-n1ncc2c1CCC[C@H]2NCc1ccc(Oc2ncccn2)cc1 12585923 JDSCNYARWZIKFQ-OAQYLSRUSA-N 415.472 4.761 0 50 HJAA CSc1ncccc1C(=O)N1CCC[C@H](c2nc(C)ncc2Cc2ccccc2)C1 14961187 IIFPLXDQDNKNTB-IBGZPJMESA-N 418.566 4.513 0 50 HJAA O=C(OCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cc2ccccc2cc1O 16293748 PEBGWYJSBGMBAN-UHFFFAOYSA-N 418.470 4.735 0 50 HJAA COc1ccc(C)cc1NC(=O)c1ccc(CN2CCN(c3ccccc3)CC2)cc1 55477926 ITAHKLCZQWHDIN-UHFFFAOYSA-N 415.537 4.578 0 50 HJAA CC(C)CC(=O)[C@H]1CCCN(C(=O)c2ccc(-c3ccc4ncccc4c3)nc2)C1 67883521 VBXHKNUPFLATMN-NRFANRHFSA-N 401.510 4.764 0 50 HJAA O=C(Nc1nn(-c2cccc(F)c2)c2cccc(Oc3cccnc3)c12)c1cocn1 72417851 RVXWZELROMJDET-UHFFFAOYSA-N 415.384 4.592 0 50 HJAA CCOc1cc(/C=C2/C(=O)N(c3ccccc3OC)C(=O)c3ccccc32)ccc1O 170615514 DECDHSHDCMENKP-XMHGGMMESA-N 415.445 4.527 0 50 HJAA COc1ccc(-c2ccc(C(=O)N3CC[C@H](Nc4ccccc4)C3)c(F)c2)c(F)c1 170623057 OTSMAJIBGNJBHL-SFHVURJKSA-N 408.448 4.967 0 50 HJAA Cc1ccc([C@@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 221538225 CPAAZTTVXJKSDW-JOCHJYFZSA-N 401.462 4.702 0 50 HJAA COc1ccccc1[C@]1(O)[C@@H](C)[C@@H](c2ccccc2)N(C)[C@@H](c2ccccc2)[C@H]1C 239339142 LTBHDKLBZYZJDK-RJXOUNMNSA-N 401.550 5.583 0 50 HJAA COc1cc2c(cc1O)CCN(C(=O)C[C@H](c1ccc(Cl)cc1)n1cccc1)[C@H]2C 952963930 MXQHMOVHAKUJKZ-HRAATJIYSA-N 424.928 4.981 0 50 HJAA CC(C)c1nc(C(=O)NC[C@H]2CCCN(CCSc3ccccc3)C2)cs1 952983913 LXSPZNPCDBXHMV-QGZVFWFLSA-N 403.617 4.501 0 50 HJAA Cc1ccc(-c2nc([C@@H]3C[C@]34CCOC4)n(-c3cccc(Br)c3)n2)cc1 1875349347 ULNQUBGJIXEZDO-RXVVDRJESA-N 410.315 4.899 0 50 HJAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccccc1OC(C)=O 708546 WYAJUZPUBGSOGW-UHFFFAOYSA-N 409.463 4.769 0 50 HJAA O=C(Nc1cccc(C(F)(F)F)c1)c1cc2cc(Br)ccc2oc1=O 934413 POVQKPJJOIUAIQ-UHFFFAOYSA-N 412.161 4.827 0 50 HJAA Cc1ccc(S(=O)(=O)Cc2cccc(C(=O)OCc3ccccc3Cl)c2)cc1 1124123 IZTDAXYJLXVSQV-UHFFFAOYSA-N 414.910 4.979 0 50 HJAA COc1ccc(Cl)cc1NC(=O)c1cc(I)ccc1Cl 1157898 YHVNMIWLYPXLMF-UHFFFAOYSA-N 422.049 4.859 0 50 HJAA CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)c1 1180935 DIMIQKPBENMXBU-UHFFFAOYSA-N 412.433 4.630 0 50 HJAA COC(=O)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)sc(C)c1-c1ccc(C)cc1 3864234 CYGFQQAUVZUPNV-CVEARBPZSA-N 415.511 4.648 0 50 HJAA CC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC[C@H](O)CN3CCC(C)CC3)cc12 5119994 VQTTYOMVGGIXHU-JOCHJYFZSA-N 420.553 4.613 0 50 HJAA Cc1ccc(C(=O)Nc2ccc(N3CCC(NCc4cccnc4)CC3)cc2)c(C)c1 14881847 WUCJJFIBEWBYAD-UHFFFAOYSA-N 414.553 4.709 0 50 HJAA Cc1c([C@H](C)NCc2c[nH]nc2-c2cccc(F)c2)cnn1-c1ccc(F)cc1F 15069869 NYXCOVJIQPEOQK-ZDUSSCGKSA-N 411.431 4.839 0 50 HJAA Cc1oc(-c2cccc3ccccc23)nc1CN1CCNC(=O)[C@H]1c1cccc(F)c1 39516278 WNRNZUGRWNVTGK-HSZRJFAPSA-N 415.468 4.615 0 50 HJAA Cc1cc(N2CCC3(CCCN3Cc3ccc(N(C)C)nc3)CC2)c2ccccc2n1 72438708 MZXLAZACWNKBJV-UHFFFAOYSA-N 415.585 4.639 0 50 HJAA O=C(Oc1ccc2ccccc2c1)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 100916391 DJJVLKRFOLAMJI-HTUUBCJYSA-N 411.457 4.595 0 50 HJAA Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc(Cl)c4)[C@H]3C2=O)cc1 245328693 WNDKNSZFOUQZQR-YPAWHYETSA-N 418.880 4.700 0 50 HJAA O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CC[C@@H](c4ccccc4F)C3)ccc21 730506737 NNIUQPWZDKVZFS-NTKDMRAZSA-N 415.464 4.910 0 50 HJAA N[C@@H](c1noc(-c2occc2-c2ccccc2)n1)c1ccccc1OC(F)(F)F 2325705574 KFQBEEFJNHBERF-MRXNPFEDSA-N 401.344 4.943 0 50 HJAA COC(=O)C1=CN([C@H](C)c2ccccc2)C=C(C(=O)OC)C1c1ccc(Cl)cc1 968767 AOWRPMYTWZIIDH-OAHLLOKOSA-N 411.885 4.614 0 50 HJAA O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2cccc(Cl)c2)o1 1071215 NFZNXXWUYROCRK-UHFFFAOYSA-N 424.865 4.833 0 50 HJAA COc1cc(C(=O)Nc2ccc3oc(-c4ccc(F)cc4)nc3c2)cc(OC)c1OC 1209952 VYBJXBMERSGLAI-UHFFFAOYSA-N 422.412 4.912 0 50 HJAA CCCOc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 2963881 QYWIATOAMKSRHN-MQSUGXTHSA-N 409.485 4.872 0 50 HJAA biogenic CCOC(=O)N[C@@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl 3121637 XMCHNVIQWRVSPM-CYBMUJFWSA-N 420.749 4.569 0 50 HJAA COc1cc(Cl)c(CN2CCOc3ccc([C@@H](O)CC(C)C)cc3C2)cc1OC 12041941 REIMARVMXIKERZ-FQEVSTJZSA-N 419.949 4.831 0 50 HJAA CN(C[C@@H](O)c1ccccc1)C(=O)c1ccc2oc(CCCc3ccccc3)nc2c1 12209408 NGLJSHZWOAJYDG-HSZRJFAPSA-N 414.505 4.809 0 50 HJAA COc1ccc2nc(-c3ccc4c(c3)OCO4)cc(C(=O)NCc3cccs3)c2c1 17091413 PRAUDIFXEWGDAY-UHFFFAOYSA-N 418.474 4.631 0 50 HJAA Cc1cc(C)c2c(n1)sc1c(N3CCN(Cc4ccc(Cl)cc4)CC3)ncnc12 54074903 PHFWMHRYZCOAQV-UHFFFAOYSA-N 423.973 4.832 0 50 HJAA CCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2ccccc21 100658538 NDPSHCXYYXWNFI-UHFFFAOYSA-N 408.542 4.596 0 50 HJAA CC(=O)OC[C@H](OC(C)=O)[C@@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C 257350095 URKJWXDOTCRSDL-WSIKMPTGSA-N 420.590 4.645 0 50 HJAA CC1CCN(C[C@@H](C)c2nnc(-c3cc(OC(F)F)cc(OC(F)F)c3)o2)CC1 1325797045 KFRLUVKMJQWGEM-GFCCVEGCSA-N 417.403 4.775 0 50 HJAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2C(=O)C[C@@]2(C)[C@@H]3CC[C@H]2[C@@H](C)OC(C)=O)C1 1772491917 YFQHKGUJGTVODY-WOCTVXEPSA-N 418.574 4.708 0 50 HJAA Cc1ccc(OCCCC(=O)Nc2ncccc2OCc2ccncc2)c(Cl)c1 2325742302 MFLSDBSZLCRFSA-UHFFFAOYSA-N 411.889 4.815 0 50 HJAA CCCCc1oc2ccccc2c1C(=O)Nc1ccc(CN2CCN(C)CC2)cc1 2325863196 ZPLDYGZOKNROJB-UHFFFAOYSA-N 405.542 4.775 0 50 HJAA CC1=NN(C(=O)c2ccc(COc3ccc(C(C)C)cc3)cc2)[C@@](O)(C(F)(F)F)C1 652941 YDKJUPORDPNBKX-NRFANRHFSA-N 420.431 4.862 0 50 HJAA Fc1ccccc1CSc1nnc2c(n1)O[C@@H](c1cccnc1)Nc1ccccc1-2 683770 QIYJLIZVPCVEFZ-FQEVSTJZSA-N 417.469 4.868 0 50 HJAA CC(C)(C)OC[C@@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 2547865 SJNATOMDTSYGQF-MRXNPFEDSA-N 411.498 4.574 0 50 HJAA CCOC(=O)c1c([C@@H]2COc3ccccc3O2)csc1NC(=O)c1ccccc1 2860688 SEEJNVMAWSDZJK-SFHVURJKSA-N 409.463 4.690 0 50 HJAA CCCOc1ccc(C(=O)NC(=S)Nc2c(C)cc(Br)cc2C)cc1 2984121 ROIXCPULHCGRLA-UHFFFAOYSA-N 421.360 4.982 0 50 HJAA COc1ccc(CNCC[C@]2(Cc3ccccc3)C[C@H](C)N(C)C[C@H]2C)cc1OC 4751979 FYBSRGAMRKRJQM-YZIHRLCOSA-N 410.602 4.773 0 50 HJAA CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1sc2c(c1C(N)=O)CCCCC2 4811212 VMUVQXSWFQABAP-UHFFFAOYSA-N 406.935 4.565 0 50 HJAA COc1ccc(CCC(=O)N[C@@H]2CCCc3c2cnn3-c2cccc(C)c2C)cc1 12386279 QFRNZWXKVKRYJA-JOCHJYFZSA-N 403.526 4.624 0 50 HJAA O=C(c1cc2c(s1)CCCC2)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 20606739 UPCADWRIZVYLTB-UHFFFAOYSA-N 409.382 4.892 0 50 HJAA CN(Cc1nc2ccccc2[nH]1)Cc1nc(C(c2ccccc2)c2ccccc2)no1 20994719 GIPQOFAKUOVFMR-UHFFFAOYSA-N 409.493 4.758 0 50 HJAA COc1ccc(C2=C[C@H](c3ccc(Cl)cc3Cl)n3ncnc3N2)c(OC)c1 100983442 LMQIPPPMGOWYMM-QGZVFWFLSA-N 403.269 4.658 0 50 HJAA COc1ccc(C(=O)CCCCCC(=O)NCc2ccc(CN3CCCC3)cc2)cc1 170608157 CRGKHDCVDVDBDI-UHFFFAOYSA-N 422.569 4.741 0 50 HJAA O=S(=O)(c1cccc(Cl)c1)N1N=C(c2ccco2)C[C@H]1c1ccc(Cl)cc1 241588194 PAPMZUDWFVNECW-SFHVURJKSA-N 421.305 5.126 0 50 HJAA Cn1c(O)nc2ncc(-c3cccc(C(=O)Nc4cc(C(C)(C)C)ccc4O)c3)cc21 475236833 BPRVKLPUQODRDK-UHFFFAOYSA-N 416.481 4.596 0 50 HJAA Cc1cccc(NC(=O)N2CCC[C@@H](C(=O)N3c4ccccc4C(C)(C)[C@@H]3C)C2)c1 1470119977 PYTVNUDGYXKCGH-RBUKOAKNSA-N 405.542 4.952 0 50 HJAA C[C@H](CCc1ccc(O)cc1)NC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1 2325710381 FAJKYLARMHFKID-JZUUQJBKSA-N 406.457 4.869 0 50 HJAA CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccc(Cl)cc2Cl)CC1 812031 OXFYESYTNPDRFB-UHFFFAOYSA-N 420.340 4.550 0 50 HJAA O=C(Oc1c(-c2ccccc2)oc2ccccc2c1=O)c1cc2ccccc2oc1=O 936007 XSMGDKJFTICBSB-UHFFFAOYSA-N 410.381 4.786 0 50 HJAA C[C@H](CC(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1)c1ccccc1 1049267 KHZWRQKARNSNKI-LJQANCHMSA-N 422.550 4.640 0 50 HJAA O=C(N[C@H](Oc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccco1 1103180 ZGROPAWZMJIVSV-GFCCVEGCSA-N 413.482 4.547 0 50 HJAA Cc1ccc(N[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 1170849 UURMYOCEFKNIOC-OAQYLSRUSA-N 400.931 4.780 0 50 HJAA Cc1ccccc1NC(=O)c1c(NC(=O)c2ccnn2C)sc2c1CCCCC2 6789775 QWYLTYISULUKHF-UHFFFAOYSA-N 408.527 4.564 0 50 HJAA CCCc1ccc2oc(C(=O)N3CCN(c4nc5ccccc5o4)CC3)c(C)c2c1 11661485 IEMAVDKHMMCPGN-UHFFFAOYSA-N 403.482 4.797 0 50 HJAA COc1ccc(CNC(=O)c2cccc(OC3CCN(CC(C)(C)C)CC3)c2)cc1 11999172 CUKFZYUPIZASRG-UHFFFAOYSA-N 410.558 4.515 0 50 HJAA O=C1CC[C@@H](CCNCc2cccc(C(F)(F)F)c2)N1CCc1ccc(F)cc1 12338149 PKURPVUVVMBRIH-FQEVSTJZSA-N 408.439 4.558 0 50 HJAA O=C(CC[C@H]1CCCN(Cc2cc3c(cc2Cl)OCO3)C1)Nc1ccccc1F 14957402 PWEFSZAOPHHTHV-OAHLLOKOSA-N 418.896 4.839 0 50 HJAA CC1(C)COC(=O)[C@@H]1NC(=O)c1c(Cl)cccc1Oc1ccc(F)c(Cl)c1 1875306701 CKUWWLXRJLZTHD-INIZCTEOSA-N 412.244 4.606 0 50 HJAA Cc1ccc(C(C)C)c(OCCC(=O)Nc2ccc(OCCn3ccnc3)cc2)c1 2325701260 GZAIAEXKEGWOEY-UHFFFAOYSA-N 407.514 4.802 0 50 HJAA CCN(CC)Cc1cc(C(=O)N2CCC[C@]3(CCC[C@H]3O)C2)c(-c2ccccc2)o1 2356144642 GYPZMZQQNXSSMT-RCZVLFRGSA-N 410.558 4.556 0 50 HJAA Cc1cc(=O)oc2cc(OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)ccc12 938341 WLLFRJVENUCCQN-UHFFFAOYSA-N 411.763 4.791 0 50 HJAA biogenic O=C(C[C@]1(O)C(=O)N(Cc2cccc3ccccc23)c2ccccc21)c1ccccc1 1149820 UGGQVFFERSIVNG-HHHXNRCGSA-N 407.469 4.847 0 50 HJAA CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(I)cc2)cc1 1170832 KMUJLOHACVYDEU-ZDUSSCGKSA-N 409.267 4.822 0 50 HJAA O=C(O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1 3243244 HCDCRPHCBMMLOZ-UHFFFAOYSA-N 401.397 4.629 0 50 HJAA COc1ccc(-c2nc(CN(Cc3c(C)nn(C)c3C)C3CC3)c(C)o2)c(C)c1C 12298149 ZRBCBNGELYCIJH-UHFFFAOYSA-N 408.546 4.790 0 50 HJAA OC[C@]1(Cc2ccccc2F)CCCN(Cc2c[nH]nc2-c2ccc(Cl)cc2)C1 12304992 QSOKNQGUARFZGB-QHCPKHFHSA-N 413.924 4.686 0 50 HJAA Cc1cccc(-n2cc(CN(C)Cc3cn(C)nc3C)c(-c3cccc(F)c3)n2)c1 12458820 CBGABKBEPWUHFV-UHFFFAOYSA-N 403.505 4.661 0 50 HJAA COc1ccccc1/C=C/C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19799062 JKLFYHRRSWKLMW-WUKNDPDISA-N 412.533 4.642 0 50 HJAA O=C(NC[C@H](c1ccco1)N1CCCCC1)c1cc(-c2ccc3c(c2)CCCC3)on1 21351951 DIZOFQWVBOPTFY-JOCHJYFZSA-N 419.525 4.770 0 50 HJAA CC(C)(C)c1ccc(OC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)cc1 239174595 QHBMUUUFHBUIOX-RZTYQLBFSA-N 417.505 4.739 0 50 HJAA FC(F)(F)c1ccc(-c2noc(-c3ncn4c3CO[C@H](c3ccccc3)C4)n2)cc1 263616119 HEAHVWLXIKAFTD-KRWDZBQOSA-N 412.371 4.890 0 50 HJAA C[C@H](c1cc2ccccc2o1)N(C)S(=O)(=O)c1cc(F)ccc1Br 435231514 WTNGPIUZIJGNCW-LLVKDONJSA-N 412.280 4.716 0 50 HJAA CN1CCCc2ccc(NC(=O)NC[C@H](O)c3ccc(-c4ccccc4)cc3)cc2C1 1875351813 KBQDMGJHRAOYND-VWLOTQADSA-N 415.537 4.587 0 50 HJAA CC(C)c1nc2ccc(NC(=O)Nc3cccc(Cn4cccnc4=O)c3)cc2s1 2325704775 ZPFFTERVNXSLEN-UHFFFAOYSA-N 419.510 4.669 0 50 HJAA COc1cc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc(OC)c1OC 830178 AIDJWZIOMBFHID-UHFFFAOYSA-N 403.438 4.508 0 50 HJAA COc1cc2[nH]c(=S)n(CCSc3ccc(Cl)cc3)c(=O)c2cc1OC 2348032 PZKYCMABCQMQAM-UHFFFAOYSA-N 408.932 4.522 0 50 HJAA COc1ccc(NC(=O)CSCc2cccc(Br)c2)cc1Cl 2985139 UJIVJKCNJUYPLT-UHFFFAOYSA-N 400.725 4.983 0 50 HJAA CSc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 4809390 HWGOZIIJFRHNTO-UHFFFAOYSA-N 412.536 4.770 0 50 HJAA O=S(=O)(c1ccc2ccccc2c1)N1CCC(Nc2ccccc2Cl)CC1 4817059 QPRLBSKLXNGIMN-UHFFFAOYSA-N 400.931 4.758 0 50 HJAA O=C(c1ccc2c(c1)OCO2)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1F 11933521 JKPQFBZWDFPFIB-XMMPIXPASA-N 414.436 4.824 0 50 HJAA CCc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCc2cnn(C)c2)cc1 12057526 JXDBYORNLUUTHO-AREMUKBSSA-N 412.537 4.571 0 50 HJAA O=C(c1ccc2nc(C3CCCCC3)oc2c1)N1CCC(N2CCSCC2)CC1 12712596 GIPJQJLTIDWGLL-UHFFFAOYSA-N 413.587 4.529 0 50 HJAA O=C([C@@H]1CC1(F)F)N1CCOc2c(O)cc(-c3csc4ccccc34)cc2C1 67867813 NXCZMPDSJBWGLX-INIZCTEOSA-N 401.434 4.650 0 50 HJAA CC(C)[C@@H](NC(=O)c1cnc(O)c2ccccc12)c1nc2ccccc2n1C(C)C 252570390 WQBQGJNFNYRQCH-OAQYLSRUSA-N 402.498 4.998 0 50 HJAA COc1ccc(-c2n[nH]cc2CNc2nc(C)c(-c3ccn(CC4CC4)n3)s2)cc1 299773149 BOWXBOVYTKQJPE-UHFFFAOYSA-N 420.542 4.736 0 50 HJAA O=C(Nc1nc(-c2ccc(F)cc2)ns1)c1coc(-c2ccccc2Cl)n1 776321738 MWVXRXGLILFQCA-UHFFFAOYSA-N 400.822 4.905 0 50 HJAA CN(C)[C@@H](CNC(=O)c1cc(-c2ccc(F)cc2)on1)c1ccc(C(C)(C)C)cc1 1775977598 ZTAMRFVSBDRDKE-NRFANRHFSA-N 409.505 4.811 0 50 HJAA COc1ccc(-c2oc3c(c(C)cc4oc(=O)c5c(c43)CCC5)c2CC(=O)O)cc1 1848443449 SOFIPENJWQHBHM-UHFFFAOYSA-N 404.418 4.639 0 50 HJAA C[C@@H](C[C@@H](C)NC(=O)c1ccc(CC2CC2)s1)NC(=O)[C@@H](C)CC1CCCC1 2325853220 ILQYCVKIUOUVDA-YESZJQIVSA-N 404.620 4.930 0 50 HJAA C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NCc1ccco1 900920 ONRVNVUBLCUDQB-GFCCVEGCSA-N 407.417 4.552 0 50 HJAA NC(=O)c1c(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)sc2c1CCCC2 1156775 CKHGEFJTAVNURY-UHFFFAOYSA-N 400.887 4.892 0 50 HJAA Cc1ccc2oc(-c3cc(NC(=S)NC(=O)c4cccs4)ccc3O)nc2c1 1172862 LIPYDGVXFVCZDX-UHFFFAOYSA-N 409.492 4.697 0 50 HJAA COc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)cc1OC 1207224 ZXHPYFLTYJPNJK-UHFFFAOYSA-N 406.463 4.938 0 50 HJAA COCCNC(=O)Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1 3004169 CTPVNWVUAGMHEJ-UHFFFAOYSA-N 410.524 4.855 0 50 HJAA O=C(CSc1nnc(-c2cccc(F)c2)n1-c1ccccc1)NC1CCCCC1 4181672 LQIFMBFTJLXDNG-UHFFFAOYSA-N 410.518 4.614 0 50 HJAA Cc1cc(C)cc(C[C@@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H](C)C(=O)O)c1 4689645 LCZLECYRVQXITQ-RDTXWAMCSA-N 409.404 4.720 0 50 HJAA O=C(CCc1nnc(-c2ccsc2)o1)N1CCC[C@@H]1c1nc2ccccc2s1 12004967 XJWSVHSKRXOLLE-OAHLLOKOSA-N 410.524 4.704 0 50 HJAA Cc1c(C(=O)N[C@H](C)c2ccc(F)cc2)sc2ncnc(NCc3ccco3)c12 14963411 BSGKEYXTAICKJU-CYBMUJFWSA-N 410.474 4.835 0 50 HJAA CCOc1ccc(-c2nc(CN(C)Cc3ccc(-n4cccn4)cc3)c(C)o2)cc1 14965160 PCANOJYECKSHQC-UHFFFAOYSA-N 402.498 4.866 0 50 HJAA Cn1c(CN2CCC[C@@H](CCC(=O)NCc3ccccc3Cl)C2)nc2ccccc21 15063175 RNMWHIHMICACKU-SFHVURJKSA-N 424.976 4.535 0 50 HJAA COc1ccc(C(=O)N2CCC[C@H](CCC(=O)Nc3ccc(C(F)(F)F)cc3)C2)o1 15074412 DLAUDRIKQLKWGX-CQSZACIVSA-N 424.419 4.578 0 50 HJAA Cc1ccccc1Cn1ccc(NC(=O)c2cccc(OCc3c(C)noc3C)c2)n1 20617578 LOLDRJBUXPGEIH-UHFFFAOYSA-N 416.481 4.676 0 50 HJAA O=C(Cc1ccccc1Cl)N1CCC(Cc2nc(-c3ccc(F)cc3)no2)CC1 169754716 ARVHGZMUFINBFI-UHFFFAOYSA-N 413.880 4.553 0 50 HJAA COc1ccc([C@@H](NCC(=O)N2N=C(c3ccco3)C[C@@H]2c2ccco2)C(C)C)cc1 215988710 OZIYFPDKMGNJMY-YKSBVNFPSA-N 421.497 4.546 0 50 HJAA Cc1sc(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)nc1-c1ccc(CC(C)C)cc1 239174539 QFBPGWOTJNCCBZ-CADBVGFASA-N 410.539 4.778 0 50 HJAA CCN(c1ccsc1C(=O)N[C@H]1CCCC[C@H]1C)S(=O)(=O)c1ccc(C)cc1 245247960 ZVZHTHCMYIYRAK-AEFFLSMTSA-N 420.600 4.580 0 50 HJAA COc1ccc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1 263584891 BUZBMPYMFMGKAW-GOSISDBHSA-N 408.837 4.726 0 50 HJAA biogenic FC(F)(F)c1cccc(-c2noc(-c3ncn4c3CO[C@H](c3ccccc3)C4)n2)c1 263616944 LHKSCDUQIZCFKQ-KRWDZBQOSA-N 412.371 4.890 0 50 HJAA CCNC(=O)c1[nH]nc(-c2ccc(OC)cc2O)c1-c1ccc(-c2ccccc2)cc1 951723492 VPMGERKBDGBVFT-UHFFFAOYSA-N 413.477 4.875 0 50 HJAA CC(=O)n1cc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)c(-c2ccccc2)n1 824647 PVOGIFXSMQRQFU-STZFKDTASA-N 413.477 4.852 0 50 HJAA O=C(NC(=S)Nc1nc(-c2ccc(Br)cc2)cs1)c1cccs1 1178020 KYINSKAQMDLUMJ-UHFFFAOYSA-N 424.370 4.761 0 50 HJAA CC[C@H](C)[C@H](NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)C(=O)OC 1234044 BJFOGQBTVRPTEZ-JXFKEZNVSA-N 411.608 4.923 0 50 HJAA O=C(NC(=S)Nc1cc(Cl)cc(Cl)c1)c1cccc(Br)c1 2979572 ZIBXZEVOGDNDSH-UHFFFAOYSA-N 404.116 4.883 0 50 HJAA O=C(O)c1ccc(CSc2nnc(Cc3ccccc3)n2-c2ccccc2)cc1 4570903 SJGACKHVCUMHHR-UHFFFAOYSA-N 401.491 4.849 0 50 HJAA CCCCCCOC(=O)C(C(=O)OCCCCCC)n1c(=O)sc2ccccc21 5308571 BMBYCBMDBPEONE-UHFFFAOYSA-N 421.559 4.851 0 50 HJAA CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1Cc1nccn1CC 11936380 XUPCDMYWYYLBBC-RUZDIDTESA-N 400.526 4.931 0 50 HJAA Cc1nc(NCc2ccc3c(c2)OCO3)sc1-c1ccn(CCc2cccs2)n1 12210687 YUTPIERGTBWPBL-UHFFFAOYSA-N 424.551 4.960 0 50 HJAA Cc1ccc(CNCc2cc3cc4c(cc3nc2OCc2cccc(F)c2)OCO4)o1 12247901 ZDRYNACVSBFBMU-UHFFFAOYSA-N 420.440 4.873 0 50 HJAA CSc1cccc(NC(=O)N2CCN(Cc3cccc(Br)c3)CC2)c1 13320016 UGUFUDGKEAKGGJ-UHFFFAOYSA-N 420.376 4.521 0 50 HJAA CCn1cc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2nc3ccccc3n2C)c(C)n1 15069817 CGGRLWOFOVQALN-VWLOTQADSA-N 424.552 4.727 0 50 HJAA COc1ccc(-c2csc(NC(=O)c3ccccc3OC)n2)cc1Br 17181039 XKCQPGRZPIFGED-UHFFFAOYSA-N 419.300 4.842 0 50 HJAA COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccccc2OC)cc1OC 25583564 OHHDYIVOTBYREG-CJFMBICVSA-N 416.477 4.955 0 50 HJAA C[C@@H](c1nccs1)N(C)[C@@H]1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)CC1 42942853 PVRARRXTDKNDLO-WMLDXEAASA-N 411.493 4.736 0 50 HJAA CC(C)(C)OC(=O)N1CCC(C2CCN(C(=O)OCc3ccccc3)CC2)CC1 149573678 ABDFSAAZEVNFSC-UHFFFAOYSA-N 402.535 4.682 0 50 HJAA COc1ccc([C@H]2Cn3cnc(-c4nc(-c5ccccc5Cl)no4)c3CO2)cc1 263616636 JVRVQTUVSPUIQG-GOSISDBHSA-N 408.845 4.534 0 50 HJAA Cc1c([C@H](C)N[C@H](c2ccccc2)c2nc3ccccc3n2C)nnn1-c1ccccc1 482037690 WYHVGPOCGMUPNE-AVRWGWEMSA-N 422.536 4.903 0 50 HJAA O=C(NC1CC1)c1cc(NC(=O)c2ccc(F)cc2C(F)(F)F)ccc1Cl 494397762 NRUSEBRZTWAVIF-UHFFFAOYSA-N 400.759 4.642 0 50 HJAA C[C@@H]1N=C(c2ccc(I)cc2)[C@@H]2[C@@H](c3ccc(Cl)cc3)[N@@]12 1857525231 DACVTGNUCKIYJC-LKUDWZHJSA-N 408.670 4.519 0 50 HJAA COC(=O)CN1C(C)=Nc2ccc(Br)cc2[C@H]1c1ccccc1Cl 831827 JFJDDFYRSYRPDO-GOSISDBHSA-N 407.695 4.730 0 50 HJAA Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2cccc3cccnc23)cc1 892353 OXLMPMSWQHMNTJ-UHFFFAOYSA-N 403.507 4.956 0 50 HJAA O=C(NC(=S)Nc1ccc(N2CCCCC2)cc1)c1ccccc1Br 1170301 SIVRGZORBKRGHN-UHFFFAOYSA-N 418.360 4.566 0 50 HJAA COc1cc(NC(=O)[C@@H](C)Oc2ccc(Br)cc2)c(OC)cc1Cl 4740416 ATQNGRXERCGNRW-SNVBAGLBSA-N 414.683 4.526 0 50 HJAA CCOc1ccc(NC(=N)Nc2nc(O)cc(CSc3ccc(C)cc3)n2)cc1 9716353 AGVGWXGNZNKAKZ-UHFFFAOYSA-N 409.515 4.640 0 50 HJAA Cc1cccc(-c2cnc(C)nc2[C@@H]2CCCN(C(=O)CSc3ccccn3)C2)c1 11785593 DVEYJSSBAYRAHR-HXUWFJFHSA-N 418.566 4.654 0 50 HJAA C[C@@](O)(COc1ccccc1)c1ccc2c(c1)CN(Cc1cccc(F)c1)CCO2 11880241 CNHITAABIKQMMM-RUZDIDTESA-N 407.485 4.507 0 50 HJAA Cc1ccc(C(=O)N2CCC(n3nccc3NC(=O)Nc3ccccc3C)CC2)s1 12004559 JGLFDSGWXKRSCG-UHFFFAOYSA-N 423.542 4.683 0 50 HJAA CCN(Cc1cccn1-c1cccnc1)C[C@H]1CCCN(CCc2cccc(F)c2)C1 20454778 IJTGECOXMGFZGQ-HSZRJFAPSA-N 420.576 4.788 0 50 HJAA O=C(O)c1ccc([S@](=O)c2ccc(OCc3ccc4ccccc4n3)cc2)cc1 38209662 JWOLRGCOJSZOLL-GDLZYMKVSA-N 403.459 4.679 0 50 HJAA CSc1nc(C(=O)N2CCC[C@H]3CN(C/C=C/c4ccccc4)CC[C@@H]32)cs1 43630129 OJFORSKGVDLLAG-JAZSWGADSA-N 413.612 4.505 0 50 HJAA Cc1ccc(C)c(-n2c(SC[C@H]3CCC(=O)N3)nnc2-c2ccccc2Cl)c1 253418589 BZABXGVGGXNXOS-OAHLLOKOSA-N 412.946 4.575 0 50 HJAA CN(Cc1ccccc1)C(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1 883870 TZSCYUZOLIOEDQ-UHFFFAOYSA-N 417.456 4.913 0 50 HJAA Cc1ccc(F)cc1NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 918204 RGNNIONECLUYLC-UHFFFAOYSA-N 404.323 4.708 0 50 HJAA NC(=O)c1ccccc1NC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12 1112119 MMVBUTSADQVERJ-UHFFFAOYSA-N 407.882 4.968 0 50 HJAA Cc1cccc(OCC(=O)NC(=S)Nc2ccc3c(c2)Cc2ccccc2-3)c1C 1128159 KQAOYINLUWRBRC-UHFFFAOYSA-N 402.519 4.767 0 50 HJAA CCOC(=O)N1CCC([C@]2(F)c3ccc(Cl)cc3CCc3cccnc32)CC1 1913908 OVPFJWGOZPZTKG-QFIPXVFZSA-N 402.897 4.915 0 50 HJAA in-vitro CCc1nc(C)c(CN2CCC[C@@H](CCC(=O)Nc3cc(Cl)ccc3OC)C2)[nH]1 11820360 ODDSNHUVRZPFBO-INIZCTEOSA-N 418.969 4.573 0 50 HJAA COc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)c2ccccc2C)CC3)cc1Cl 11881430 VCGFLWJRQKGJGJ-GOSISDBHSA-N 412.917 4.538 0 50 HJAA COC(=O)c1sc2nc(CN3CCCCC3)ccc2c1NC(=O)c1cccc(C)c1 12151983 FNRJENLBEKCPBH-UHFFFAOYSA-N 423.538 4.630 0 50 HJAA CC[C@@H]1CCCCN1C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 12205786 YCKHJKNASFVRBE-JOCHJYFZSA-N 407.558 4.530 0 50 HJAA O=C(NCCN1Cc2ccccc2O[C@@H](c2ccsc2)C1)[C@@H]1C[C@H]1c1ccccc1 15003600 MENSDFFHOBUNSU-WMTXJRDZSA-N 418.562 4.604 0 50 HJAA Cc1ncsc1CN(Cc1ccccc1)C(=O)CCc1nnc(-c2ccsc2)o1 20419380 IJVFYGHZJRXABY-UHFFFAOYSA-N 424.551 4.725 0 50 HJAA O=C(Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1)NC1CCCCC1 53512718 KBDOKTJKCAHONB-UHFFFAOYSA-N 403.530 4.506 0 50 HJAA aggregator Cc1oc(-c2cc(F)cc(F)c2)nc1CN1CCN(c2cccc(Cl)c2)CC1 55053579 AGHFDGHTDKVULE-UHFFFAOYSA-N 403.860 4.904 0 50 HJAA COC(=O)C[C@@](C)(NC(=O)Nc1ccc(SC(C)(C)C)cc1C)c1ccncc1 170609720 ZVXGAVBJPUPGEI-JOCHJYFZSA-N 415.559 4.881 0 50 HJAA Cc1ccccc1CN(CC(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21 309574291 GYRHLAWFLXSRFP-UHFFFAOYSA-N 401.462 4.831 0 50 HJAA O=C(c1ccc(-n2cnc3ccccc32)nc1)N1CC[C@H](c2cccc(Cl)c2)C1 817605623 YVCYWXFYSRHSCX-SFHVURJKSA-N 402.885 4.704 0 50 HJAA O=C(c1ccccc1OC(F)(F)C(F)F)N1CCC([C@@H](O)c2cccs2)CC1 1506429656 WHCGEMHNIIIMBP-MRXNPFEDSA-N 417.424 4.571 0 50 HJAA CCN1C(=O)Cc2cc(NC(=O)c3ccc(Oc4ccncc4)c(Cl)c3)ccc21 1875258494 YPTSRMAUKMHQTF-UHFFFAOYSA-N 407.857 4.689 0 50 HJAA O=C(Nc1nc2ccc3scnc3c2s1)N1CCc2c(F)ccc(F)c2C1 1875327682 FZABBRDUTDMSGV-UHFFFAOYSA-N 402.451 4.774 0 50 HJAA CN1CCN(Cc2c(Br)cccc2OC(F)(F)F)c2ccccc21 1875342172 BAYNPNBQVMZGCB-UHFFFAOYSA-N 401.226 4.804 0 50 HJAA CCOc1ccccc1[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)Nc2nc(N)nn21 1115289 XHZATTDHMYHBDY-HOTGVXAUSA-N 404.301 4.712 0 50 HJAA COc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)OCC(Cl)=C(Cl)Cl)cc1 1233711 UZBLTEVAHYRCJJ-KGLIPLIRSA-N 418.704 4.645 0 50 HJAA CC(=O)c1cc(F)c(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)cc1C 1514972 BLDAITKOGFHQCB-UHFFFAOYSA-N 409.288 4.606 0 50 HJAA COc1ccccc1CNC(=O)c1cnn2c(C(F)F)cc(-c3ccc(C)cc3)nc12 2769734 TTYVRSOZOFIRKW-UHFFFAOYSA-N 422.435 4.581 0 50 HJAA CCOc1ccc([C@H](CC(=O)O)NC(=O)CCCOc2ccc(Cl)cc2C)cc1 3624357 WSVURFIYNJHXEA-IBGZPJMESA-N 419.905 4.538 0 50 HJAA Cc1cc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4)nc3)CC2)oc1C 11844340 XTBSDGXBPFEXHO-UHFFFAOYSA-N 405.498 4.934 0 50 HJAA CN(C[C@@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)Cc1cccs1 12195433 BCLPXEPTWIRYLP-SFHVURJKSA-N 424.532 4.723 0 50 HJAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)[C@H](C)c2ccccc2)C3)s1 12218283 VCZARBXVHYKPIY-AUUYWEPGSA-N 423.509 4.980 0 50 HJAA O=C(c1cc2c(s1)CCCCC2)N1CCC[C@H](Nc2ccc3c(c2)OCCO3)C1 12305295 GVALRMXAJSPEEP-SFHVURJKSA-N 412.555 4.505 0 50 HJAA Cc1nc(N2CCC(C(=O)N[C@@H](C)c3ccccc3Cl)CC2)nc2ccccc12 12572912 XRIWKHZRLJTSDB-HNNXBMFYSA-N 408.933 4.685 0 50 HJAA O=C(NCc1ccco1)c1cc(Cl)ccc1OC1CCN(C2CCCC2)CC1 12701549 WKYRWUDAMJGIJL-UHFFFAOYSA-N 402.922 4.649 0 50 HJAA CC(C)(C)c1ccc(C(=O)[C@@H]2CCCN(Cc3ccc(N4CCNC4=O)cc3)C2)cc1 15066272 XCQYQRMPOHJRSE-OAQYLSRUSA-N 419.569 4.609 0 50 HJAA Cc1ccccc1OCCOc1c(Cl)cc(/C=C2\SC(=N)NC2=O)cc1Cl 15800521 XVBISUCERGKAAY-YBEGLDIGSA-N 423.321 4.898 0 50 HJAA CC[C@H]1CCc2c(sc(NC(=O)/C=C/c3c(F)cccc3Cl)c2C(N)=O)C1 16225771 OKJIFCJWXGIRTI-FBOQAHMBSA-N 406.910 4.806 0 50 HJAA O[C@H](CN1CCN(c2ccc(Cl)cc2)CC1)Cn1c2ccccc2c2ccccc21 19848537 INWRMIQYDWMJCZ-OAQYLSRUSA-N 419.956 4.631 0 50 HJAA COc1cc(NC(=O)c2ccccc2F)cc(S(=O)(=O)c2ccc(Cl)cc2)c1 22590352 LQCWLPNFIYUBQL-UHFFFAOYSA-N 419.861 4.573 0 50 HJAA CC[C@@H]1CN(Cc2cn(-c3ccccc3C)nc2-c2ccc(OC)c(F)c2)CCO1 72420311 RFFIYARYUUYBJD-HXUWFJFHSA-N 409.505 4.606 0 50 HJAA O=C1CCC2(CCN(Cc3ccc4[nH]ccc4c3)CC2)CN1CCc1ccccc1 91755413 UMUWIJJQKOGXIX-UHFFFAOYSA-N 401.554 4.615 0 50 HJAA CCN(Cc1ccc2[nH]ccc2c1)C(=O)c1ccc(F)cc1NC(=O)c1ccoc1 170605760 FFIVQJNBPYRGLS-UHFFFAOYSA-N 405.429 4.815 0 50 HJAA C[C@H](CCC(=O)NCCO)[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 247640666 HENFUZBSUMHZKR-FJFVKNCJSA-N 419.650 4.531 0 50 HJAA O=C(c1ccoc1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@H]1CCCO1 299763049 OLQPMIQNYLDCHD-HSZRJFAPSA-N 423.484 4.862 0 50 HJAA O=C(Nc1cccc(C2OCCO2)c1)N[C@H]1C[C@H](c2ccc(C(F)(F)F)cc2)C1 808855887 JUOFGNZKJASQLU-RZDIXWSQSA-N 406.404 4.819 0 50 HJAA Cc1ccccc1-n1cc(CN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cn1 825235292 BQUULJPAPLHRJO-UHFFFAOYSA-N 415.368 4.805 0 50 HJAA O=C(Nc1cccc(Nc2ccccc2)c1)[C@H](Cc1ccccc1)N1CCCOC1=O 1875258459 KQHVUKJPXLEXQV-QHCPKHFHSA-N 415.493 4.822 0 50 HJAA C[C@@H]1CC(n2nc(-c3cscn3)nc2Cc2ccc3c(c2)CCCC3)C[C@@H](C)O1 1875348553 VGPMOXZWHKPAOL-HZPDHXFCSA-N 408.571 5.000 0 50 HJAA CC(C)(C)OC(=O)[C@H](CC1CCCCC1)NC(=O)c1ncc(Cl)cc1Cl 2325853055 BNZXHDLDCPPTGU-HNNXBMFYSA-N 401.334 4.799 0 50 HJAA CC[C@H]1CCc2c(sc(NC(=O)[C@@H](CC)Oc3ccc(C)c(C)c3)c2C(N)=O)C1 648027 KBVKWJXFNDWQAG-MAUKXSAKSA-N 414.571 4.775 0 50 HJAA CCOc1cc(C(=O)Nc2ccccc2Br)cc(OCC)c1OCC 997056 JCRFZBNWCJFUSP-UHFFFAOYSA-N 408.292 4.898 0 50 HJAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc2ccccc12 1171047 IZOXKKUBAOSKSM-UHFFFAOYSA-N 415.312 4.738 0 50 HJAA O=C(CSCc1ccc(Cl)cc1)Nc1ccc(I)cc1 1209508 FXNVGVTYGLIEHS-UHFFFAOYSA-N 417.699 4.817 0 50 HJAA Cc1ccc(C(=O)[C@@H](NC(=O)c2ccco2)Nc2ccc(Cl)c(Cl)c2)cc1 1462070 FWZXTWSBFWKMPK-LJQANCHMSA-N 403.265 4.946 0 50 HJAA CCOC(=O)CCc1c(C)c2cc(Cl)c(OCc3cccc(F)c3)cc2oc1=O 2263421 GANPGHMLNOONTC-UHFFFAOYSA-N 418.848 4.969 0 50 HJAA O=C(NCc1cccs1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1cccs1)N2 2948311 SMUFMZHVCHKPHV-SMDDNHRTSA-N 412.462 4.596 0 50 HJAA COc1ccc(OCC(=O)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1 5661641 CCBLEXJSPGMINI-UHFFFAOYSA-N 410.857 4.618 0 50 HJAA C[C@]1(C(=O)NC2CCCCC2)Cc2ccccc2C(=O)N1Cc1ccccc1Cl 8609982 KTLJXSZSKKINRU-XMMPIXPASA-N 410.945 4.746 0 50 HJAA CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@H](CNC(=O)CCC(F)(F)F)C3)c1 12150235 MAJXYYKVERNTBY-INIZCTEOSA-N 423.406 4.766 0 50 HJAA O=C(CC[C@H]1CCCN(Cc2cccn2-c2cccnc2)C1)Nc1ccccc1F 12306735 AJXFWUWGIBELOH-LJQANCHMSA-N 406.505 4.642 0 50 HJAA COc1cc2c(C(=O)O)c(COc3ccc(Cl)cc3)n(C)c2cc1Br 12427995 JYCVVYMCDJLLTI-UHFFFAOYSA-N 424.678 4.880 0 50 HJAA O=C(c1cn(Cc2ccc(Cl)cc2)nn1)N1CCCC[C@H]1CCc1ccccc1 12703146 OZIVSAYIOXKBNW-NRFANRHFSA-N 408.933 4.607 0 50 HJAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)CC1 14970524 RTMYJPLRAALAHH-GPXNEJASSA-N 410.602 4.604 0 50 HJAA CCn1c(CCC2CCCCC2)nnc1SCC(=O)Nc1cccnc1Cl 17087819 SACMMHBTLCEFJL-UHFFFAOYSA-N 407.971 4.590 0 50 HJAA Cc1nc2sccn2c1CN(C)C[C@H]1CCCN(CCc2ccc(Cl)cc2)C1 19217611 WNCXFWSJOFIDDA-LJQANCHMSA-N 417.022 4.744 0 50 HJAA O=c1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)coc2ccc(Cl)cc12 55292364 WGQAIAUMNIZUFC-UHFFFAOYSA-N 422.834 4.787 0 50 HJAA Cc1cc(=O)c(C(=O)NCc2cc(Cl)cc3c(C)c(-c4ccccc4)[nH]c23)c[nH]1 77455422 FUPNQBXNGJIYEX-UHFFFAOYSA-N 405.885 4.723 0 50 HJAA COc1cccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OC)c(OC)c2)c1 245255439 ICSNMCWEKQKFEQ-OFVILXPXSA-N 416.477 4.955 0 50 HJAA COc1cccc2[nH]cc(CC(=O)Nc3ccc(Oc4cccc(F)c4F)nc3)c12 487147385 IVWXWIGXDCWGOG-UHFFFAOYSA-N 409.392 4.823 0 50 HJAA Cc1ccc2c(c1C)OCCC[C@@H]2NCc1cccc(NC(=O)c2ccncc2)c1 1875262585 WARHJSYFXMRHGJ-QHCPKHFHSA-N 401.510 4.954 0 50 HJAA CCCc1cc(=O)oc2cc(C)c3c(c12)O[C@H](c1ccc(C(=O)OC)cc1)CC3=O 2084329467 KFEOFKNGUZPANZ-SFHVURJKSA-N 406.434 4.547 0 50 HJAA C=CC(=O)Nc1cccc(C(=O)N2CCc3[nH]c4c(Cl)cc(Cl)cc4c3C2)c1 2325888896 HGVYRWPRMRCJGP-UHFFFAOYSA-N 414.292 4.798 0 50 HJAA COc1ccc(Cn2c(-c3ccc(OC)c(OC)c3)nc3ccccc32)cc1OC 912242 DVLPFAGTQLYEDZ-UHFFFAOYSA-N 404.466 4.786 0 50 HJAA COc1cc(C(=O)N2CCCCC2)cc(Br)c1OCc1ccccc1 1075640 GRFAVMVJDKEEKD-UHFFFAOYSA-N 404.304 4.663 0 50 HJAA CCOc1ccc([C@H]2c3cc(OC)c(OC)cc3CC(=O)N2c2ccccc2)cc1 1187706 FTCHLQWNMRVQAC-VWLOTQADSA-N 403.478 4.781 0 50 HJAA Cc1nn(C[C@H](O)COc2ccc3ccccc3c2Cl)c(C)c1Br 2828899 KWAPULACBUISEI-AWEZNQCLSA-N 409.711 4.509 0 50 HJAA O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)c1sc2ccccc2c1Cl 4488292 DCLQBWAKVAUECS-CYBMUJFWSA-N 414.914 4.716 0 50 HJAA COc1ccc(Cl)cc1NC(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1 8450229 KHGPCVDTTGAXIJ-UHFFFAOYSA-N 424.840 4.551 0 50 HJAA CCOc1cc(CN(C)CC2CCN(CCc3cccc(F)c3)CC2)ccc1OC 11814905 UDZAIBUBOISPCU-UHFFFAOYSA-N 414.565 4.620 0 50 HJAA c1ccc(-n2cccc2CN(CC2CCN(C3CCCC3)CC2)C[C@H]2CCCO2)nc1 11937998 OEGOWEPEKPZUTD-RUZDIDTESA-N 422.617 4.508 0 50 HJAA CC(C)=CCC[C@H](C)CN1CCC([C@]2(C)NC(=O)N(Cc3ccsc3)C2=O)CC1 11982362 GLEJYVCCZFESKV-MBSDFSHPSA-N 417.619 4.653 0 50 HJAA COc1ccc(CN(Cc2ccncc2)C(=O)/C=C/c2ccccc2Cl)cc1OC 12247472 RCTMNJVVAAFNFF-CSKARUKUSA-N 422.912 4.994 0 50 HJAA C[C@@H](c1ccon1)N(C)C(=O)c1csc2nc(-c3cccc(C(F)(F)F)c3)cn12 12317859 ZFTDXNZMJUDVTC-NSHDSACASA-N 420.416 4.903 0 50 HJAA O=C(c1cc(COc2ccc3c(c2)CCCC3)on1)N1CCCC[C@H]1c1cccnc1 12373416 KOUDXYYITPCQNQ-DEOSSOPVSA-N 417.509 4.895 0 50 HJAA COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN(Cc3ccccn3)C2)cc1 12449076 HLKCNWSWAKYUBC-HXUWFJFHSA-N 401.510 4.608 0 50 HJAA CCn1nc(C)c(CN2CCC[C@@H](C(=O)c3ccc4c5c(cccc35)CC4)C2)c1C 14981413 LAHGGFHWALMZKV-OAQYLSRUSA-N 401.554 4.867 0 50 HJAA O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(Cl)cc1Cl 17440362 RNDGKTZECUYMIV-UHFFFAOYSA-N 400.265 4.571 0 50 HJAA Cc1cc(C)cc(OCCCOc2ccc(Cl)cc2/C=C2\SC(=N)NC2=O)c1 23128377 ROHIABGYWAKCCK-UNOMPAQXSA-N 416.930 4.943 0 50 HJAA Cc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4Cl)[C@H]3C2=O)c1 245325616 GLTQFBFWISJYOZ-YPAWHYETSA-N 418.880 4.700 0 50 HJAA O=C([C@H]1CCc2[nH]nc(C(F)(F)F)c2C1)N1C[C@@H](c2ccccc2)c2ccccc21 444510830 HBXBHKCLDGKXJW-YJBOKZPZSA-N 411.427 4.712 0 50 HJAA O=C(NC1(c2noc([C@@H]3CCCO3)n2)CCCCCC1)c1cnc2c(F)cccc2c1 484917459 OJDWRYXTAMAWSG-SFHVURJKSA-N 424.476 4.588 0 50 HJAA O=C(/C=C/c1nccs1)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1 1438317089 NDYJNFWICVLQKN-BQYQJAHWSA-N 404.417 4.877 0 50 HJAA Cc1cc(C(=O)N2CCC[C@H]([C@H]3C[C@H](N)CCO3)C2)sc1-c1cccc(Cl)c1 1775988878 NSXCBMSUGLKKFW-QXAKKESOSA-N 418.990 4.735 0 50 HJAA O=C(N[C@@H]1CCO[C@H]1c1ccccc1)N1CCCC[C@@H]1Cc1cc(F)ccc1F 1875317175 OYLPFOSCNHLWSV-FCEUIQTBSA-N 400.469 4.602 0 50 HJAA O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)c1cccs1 1180306 TYJCLFLMPMBZJG-UHFFFAOYSA-N 414.899 4.732 0 50 HJAA O=C(NC(=S)Nc1ccc(F)cc1)c1cccc2c(Br)cccc12 1180789 FXLVQDFQBKKLSA-UHFFFAOYSA-N 403.276 4.868 0 50 HJAA COc1cccc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)c1 1288049 BVKGSVWFWPZTHS-UHFFFAOYSA-N 416.506 4.621 0 50 HJAA O=C(O)C[C@@H](Cc1ccsc1)NC(=O)OCC1c2ccccc2-c2ccccc21 2385907 LLLVDBJEAPYRRR-MRXNPFEDSA-N 407.491 4.673 0 50 HJAA O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 2386989 PQXRHKBSMBRBBW-JOCHJYFZSA-N 405.425 4.880 0 50 HJAA in-vitro CCn1ncc(Cl)c1-c1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1 2730144 UOWKEPAPYSEQMW-UHFFFAOYSA-N 420.329 4.717 0 50 HJAA Cc1ccc2cccc(OCCOc3ccccc3I)c2n1 2825159 FKSDNKXECOWPNA-UHFFFAOYSA-N 405.235 4.606 0 50 HJAA CC(C)(C)c1cc(NC(=O)CSc2nnnn2-c2ccccc2)cc(C(C)(C)C)c1 2859243 SCXIBUWOBRPUCE-UHFFFAOYSA-N 423.586 4.988 0 50 HJAA COc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1I 2860621 FDYJENYJEBJFJB-UHFFFAOYSA-N 401.631 4.514 0 50 HJAA Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2cnc3ccccc3c2)cc1 6484888 BRNGINUGKLFUGJ-UHFFFAOYSA-N 403.507 4.956 0 50 HJAA CCc1c(C)sc(NC(=O)c2ccnn2C)c1C(=O)Nc1ccc(Cl)cc1 6489830 WRTYHYSWHUKTPW-UHFFFAOYSA-N 402.907 4.510 0 50 HJAA c1ccc(-c2n[nH]cc2CN(CC2CCN(C3CCCC3)CC2)C[C@H]2CCCO2)cc1 11932933 KUUHKWALCXDGRV-RUZDIDTESA-N 422.617 4.712 0 50 HJAA Cc1ccc(C)c(OCc2cc(C(=O)N(C)Cc3ccc4ccccc4n3)no2)c1 12299002 CKGJPKGHCSQVCU-UHFFFAOYSA-N 401.466 4.691 0 50 HJAA Cc1nc(N2CCC[C@H](NCc3ccc(F)cc3F)CC2)nc2ccc(F)cc12 14991791 NEEIPODPMUNQLN-SFHVURJKSA-N 400.448 4.504 0 50 HJAA COc1ccc(-c2cc(C(=O)N3CCC[C@@H]3c3ccc(Cl)cc3)no2)cc1OC 35476313 RMUPIMOMGICJFM-GOSISDBHSA-N 412.873 4.990 0 50 HJAA CC(C)c1cc(Br)cc(Br)c1I 65356383 ACAFALRTQYMSKN-UHFFFAOYSA-N 403.883 4.940 0 50 HJAA O=S(=O)(Nc1ncc(C(F)(F)F)cc1Cl)c1cccc(C(F)(F)F)c1 261495031 QWYIBGCTZWPUON-UHFFFAOYSA-N 404.719 4.573 0 50 HJAA Cc1ccc([C@@H](N=c2cc(C(F)(F)F)[nH]c(-c3ccncc3)n2)c2ccccn2)cc1 480584369 SJWSXEGSKCRDJJ-OAQYLSRUSA-N 421.426 4.884 0 50 HJAA CC(C)Cc1noc([C@@H]2CCCN(C(=O)c3ccc4c5c([nH]c4c3)CCCC5)C2)n1 952977925 JEIZIQBNJXJYNK-QGZVFWFLSA-N 406.530 4.648 0 50 HJAA C[C@H](c1ccc(S(C)(=O)=O)cc1)n1ccnc1-c1ccc(CC(F)(F)F)cc1 1857683271 ZLFLPUPBIPFGPH-CQSZACIVSA-N 408.445 4.668 0 50 HJAA COc1ccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)c(C)c1 648941 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225384262 ROXSKPNCVYCXEM-KRWDZBQOSA-N 409.530 4.604 0 50 HJAA Cc1ccc(C(C)C)cc1OCC(=O)N(c1ccc(CC(=O)N(C)C)cc1)C(C)C 225660706 AELMGDCFNSWTLR-UHFFFAOYSA-N 410.558 4.570 0 50 HJAA O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@H]2C(=O)N1c1cccc2ccccc12 239339222 LWGQZJYYCUEDKM-DSNGMDLFSA-N 420.468 4.891 0 50 HJAA C[C@H](NC(=O)c1c[nH]c2ncc(Br)cc12)c1cc2cc(F)ccc2o1 2325739951 LGFAAAXWDXTIIW-VIFPVBQESA-N 402.223 4.702 0 50 HJAA C[C@H](Sc1nc2ccccc2n1C)C(=O)NC(c1ccccc1)c1ccccc1 784046 HOKNGCXZVLALHR-KRWDZBQOSA-N 401.535 4.960 0 50 HJAA CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(F)cc2Cl)c1 1132405 PLRQECKAFKYNCV-UHFFFAOYSA-N 414.289 4.608 0 50 HJAA COC(=O)c1cc(NC(=O)CSCc2c(F)cccc2Cl)ccc1Cl 2870568 BWVMMEHEZIXDBX-UHFFFAOYSA-N 402.274 4.791 0 50 HJAA COc1ccccc1-c1cn2c(C(=O)N(C)CCOc3ccc(C)cc3)csc2n1 11936255 CKDVEQJLRJMNEV-UHFFFAOYSA-N 421.522 4.531 0 50 HJAA COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3cccc(C(C)=O)c3)C2)c(C)c1 12209035 GYSZPGRCWKWMOQ-HXUWFJFHSA-N 408.542 4.837 0 50 HJAA CCc1ccc(CN2CCC[C@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)cc1 12304149 BIGXEGTYOYJILW-OAQYLSRUSA-N 424.585 4.575 0 50 HJAA CC(C)c1nc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccn2)cs1 12435407 QSXNKTJNWZXWEE-NRFANRHFSA-N 402.523 4.931 0 50 HJAA C[C@H](CNC(=O)CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1)c1ccccc1 12582667 ZFHVHNPYKPGYMX-OAHLLOKOSA-N 417.431 4.532 0 50 HJAA Cc1oc(-c2cccc(Cl)c2)nc1CN1CCCC[C@@H]1CCN1CCCC1=O 12704343 HUSJKCBYSCEOFR-LJQANCHMSA-N 401.938 4.670 0 50 HJAA Cc1cc(=O)oc2cc(NC(=O)c3cc(-c4cccs4)nc4onc(C)c34)ccc12 13641942 KAMYVAGMGFZMGU-UHFFFAOYSA-N 417.446 4.927 0 50 HJAA O=C(C[C@@H](NCCC1=CCCCC1)C(=O)O)Nc1ccc(Oc2ccccc2)cc1 33475213 INSQLYCAADIDTE-JOCHJYFZSA-N 408.498 4.741 0 50 HJAA O=C(NC[C@H]1[C@H]2c3ccccc3C[C@H]21)N1CCC(c2nc3ccccc3s2)CC1 426538584 JRHCJBYPWHSUFZ-JQVVWYNYSA-N 403.551 4.771 0 50 HJAA Cc1noc(C)c1-c1ccc(S(=O)(=O)NC2(c3ccc(Cl)cc3)CC2)s1 1506403098 VUFFJACVWVKUFQ-UHFFFAOYSA-N 408.932 4.641 0 50 HJAA CC(C)[C@H]1CCc2nc(O)c(C(=O)N[C@H](C)c3ncc(-c4ccccc4)o3)cc2C1 1875311028 KAZDKQDLFKAGJS-WBVHZDCISA-N 405.498 4.694 0 50 HJAA CN(C)CCCn1nc(-c2ccc(N3CCCCC3)cc2)nc1CCc1ccsc1 1875348235 KAIFKAIXNKNGEO-UHFFFAOYSA-N 423.630 4.734 0 50 HJAA CC[C@H](C)Oc1ccccc1/C=C/C(=O)Nc1ccc(OCCn2ccnc2)cc1 2325721722 LQHJEDAINPWYRE-CWRQFWGNSA-N 405.498 4.791 0 50 HJAA COc1ccc(CCCCNC(=O)Nc2cccc(OCc3cccnc3)c2)cc1 2325748963 BIQRUASWVYAAQD-UHFFFAOYSA-N 405.498 4.814 0 50 HJAA O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ccc(F)c(F)c1 732245 QETQSBCAKPICAE-UHFFFAOYSA-N 422.460 4.943 0 50 HJAA O=C(CSc1nc2ccccc2s1)Nc1ccc(N2CCOCC2)c(Cl)c1 1143013 DRRMWJZUIBNAAN-UHFFFAOYSA-N 419.959 4.517 0 50 HJAA CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@H]1COc2ccccc2O1 1157029 KRZBVOXHKGTEAR-LJQANCHMSA-N 423.490 4.679 0 50 HJAA COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1Br 1166700 VNRFJBSSAWXVGV-UHFFFAOYSA-N 415.243 4.555 0 50 HJAA C[C@H](NC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)c1ccccc1 1506616 UKTCLKVSCQPUKK-LBPRGKRZSA-N 416.428 4.968 0 50 HJAA Cn1c(NC(=O)c2ccc(COc3c(F)c(F)cc(F)c3F)o2)nc2ccccc21 2780428 LDRORTWVGPRFHU-UHFFFAOYSA-N 419.334 4.554 0 50 HJAA O=c1c2c3c(sc2nc(S)n1-c1ccc(Cc2ccncc2)cc1)CCCC3 6829096 VPWPYZOASBTRFX-UHFFFAOYSA-N 405.548 4.601 0 50 HJAA O=C(NC[C@@H]1Cc2cc(-c3cnccn3)cc(Cl)c2O1)c1cccc2ccccc12 11786888 ZOPXUUIZSGTKPA-SFHVURJKSA-N 415.880 4.684 0 50 HJAA COc1cccc(CNc2nc(C)c(-c3ccn(Cc4ccccc4)n3)s2)c1OC 12162471 VRUDKIBJOFOHBW-UHFFFAOYSA-N 420.538 4.993 0 50 HJAA COC(=O)c1ccc(-c2ccc(/C=C3\SC(=O)N(c4ccccc4)C3=O)o2)cc1 13810474 MBOOEWHCTJKWLR-UYRXBGFRSA-N 405.431 4.974 0 50 HJAA COc1cc(-c2nc3ccccc3s2)cc2c1OCCN(C(=O)c1ccco1)C2 14998640 FBRJRSRXNVEHKA-UHFFFAOYSA-N 406.463 4.600 0 50 HJAA O=C(CCC1CCN(Cc2cccc3cnccc23)CC1)NCc1ccc(F)cc1 15063745 LLROPJLRVPWEHF-UHFFFAOYSA-N 405.517 4.683 0 50 HJAA O=C1N[C@H](c2cc(Br)ccc2OCc2ccccc2)Nc2ccccc21 220956960 KTVDBKTZCNCJEF-HXUWFJFHSA-N 409.283 4.882 0 50 HJAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](OC(=O)CCN5CCCC5)CC[C@@]43C)[C@@H]1CCC2=O 1772492412 HKTXNASFTOEERZ-BQFZYXLFSA-N 413.602 4.916 0 50 HJAA CC1=C(C(=O)OC2CCCCCCC2)[C@@H](c2ccccc2Br)NC(=O)N1 1193776 BOBIVWSCIOTQQM-GOSISDBHSA-N 421.335 4.733 0 50 HJAA O=C(N[C@H](Oc1ccccc1Br)C(Cl)(Cl)Cl)c1ccco1 1480439 IDXBFMNXULYGKF-GFCCVEGCSA-N 413.482 4.547 0 50 HJAA CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)cc(C)c2cc1Cl 1787960 YGGFYRCZFMDULE-ZMZPIMSZSA-N 423.893 4.600 0 50 HJAA CC(C)(C)c1ccc(Oc2ccc(NC(=O)[C@H]3[C@H]4C(=O)O[C@@H]5C[C@H]3C[C@H]45)cc2)cc1 4610782 SUBGWVVPOYQJTR-ODIIQCJHSA-N 405.494 4.913 0 50 HJAA CC(C)OC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 5727284 HYEXJGHCCCQSNE-HZPDHXFCSA-N 413.495 4.586 0 50 HJAA CCN(C[C@@H]1CCCN(CCc2cccc(F)c2)C1)C(=O)c1cc2ccccc2o1 12195607 NESFIPBVVKVOMY-HXUWFJFHSA-N 408.517 4.989 0 50 HJAA O=C(c1csc2nc(-c3cccc(F)c3)cn12)N1CCCC[C@H]1c1ccccn1 12300363 AHNDXOGHIUEWRL-IBGZPJMESA-N 406.486 4.964 0 50 HJAA CC(C)c1csc(CN2CCC[C@@H](CCC(=O)NCc3ccccc3F)C2)n1 12386287 LVOODWXRZHHATI-KRWDZBQOSA-N 403.567 4.714 0 50 HJAA C[C@H](c1ccon1)N(C)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2 13594429 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CCOc1ccc(S(=O)(=O)Nc2ccc3oc(C)c(C(=O)OC(C)C)c3c2)cc1 2484251 FMXIDLZEXJNVTB-UHFFFAOYSA-N 417.483 4.506 0 50 HJAA Cc1nn(C)c(-c2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)c1Cl 2731399 XYEBQUIVNQFGON-UHFFFAOYSA-N 420.329 4.542 0 50 HJAA O=C(Nc1ccc(-c2noc(-c3ccccc3Br)n2)cc1)c1cccnc1 2930949 ANYNEDHECIWZOF-UHFFFAOYSA-N 421.254 4.813 0 50 HJAA COc1ccc(CCC(=O)Nc2ccn(Cc3ccc(Cl)cc3Cl)n2)cc1 4760911 AUSZSUJCXBNXSW-UHFFFAOYSA-N 404.297 4.818 0 50 HJAA CC(C)(C)c1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccco2)cc1 4892022 QSLRBPLQAYOGRE-ZHZULCJRSA-N 408.523 4.726 0 50 HJAA CCOc1cccc2sc(N3CCN(C(=O)c4ccc5c(c4)CCCC5)CC3)nc12 5181840 USNRMOKLDKPYDH-UHFFFAOYSA-N 421.566 4.536 0 50 HJAA CC(=O)Nc1ccc(NC(=O)c2c(O)nnc(-c3ccccc3)c2-c2ccccc2)cc1 8844040 DSSSXLJKSCHQGJ-UHFFFAOYSA-N 424.460 4.727 0 50 HJAA COc1ccc(CCN(Cc2ccc(OC(F)F)cc2)CC2CCN(C)CC2)cc1 11771863 NBYFDQRKEKNTNY-UHFFFAOYSA-N 418.528 4.683 0 50 HJAA CCCN1CCC(N2CCCC[C@@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)CC1 12305173 YCJJQOGMXYHNLE-HSZRJFAPSA-N 422.573 4.541 0 50 HJAA CN(C(=O)CCc1nc2ccccc2s1)[C@H]1CCCN(CCCc2ccccc2)C1 12463651 PFKHNMKQTNDGFJ-NRFANRHFSA-N 421.610 4.785 0 50 HJAA COc1cccc(-c2nn(-c3ccccc3)cc2CN2CCC[C@H]2c2nonc2C)c1 15075750 FVDGOFUTDFHMFV-QFIPXVFZSA-N 415.497 4.576 0 50 HJAA Clc1ccc(-c2cn[nH]c2[C@H]2CCCN(Cc3ccc4c(c3)OCCO4)C2)cc1 19218967 OSQSIHMXRDEWPG-SFHVURJKSA-N 409.917 4.881 0 50 HJAA CCn1cc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccc(OC)cc4)c3n2)cn1 20604704 PQNIBRULVGIJOQ-UHFFFAOYSA-N 401.392 4.640 0 50 HJAA COc1cccc(C(=O)N2CC[C@H]3[C@@H](CCCN3C/C(Cl)=C/c3ccccc3)C2)c1 43620243 UVKLETUKWCDNTQ-YSIZTSBISA-N 424.972 4.902 0 50 HJAA COc1cc(CN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)cc(OC)c1 55060826 CLDAKRMNISHFHC-UHFFFAOYSA-N 423.601 4.756 0 50 HJAA CCc1cc(CN2CCC[C@H](CNC(=O)c3ccc(-c4ccccc4)cc3)C2)on1 95515158 MSVQIWTWOAMOSE-LJQANCHMSA-N 403.526 4.546 0 50 HJAA CCCC[C@H](CC)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2ON1c1ccccc1 245329068 XMMKDNVRLXROGB-ZIPUMODLSA-N 410.489 4.721 0 50 HJAA C[C@H](OC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)C(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 248381250 SOKJOAKLMZJTCX-DRCYAFTPSA-N 408.542 4.533 0 50 HJAA COc1cc(CNc2cc(Cl)ccc2C)cc(I)c1O 409115540 MQEGUWGLNFFFRB-UHFFFAOYSA-N 403.647 4.579 0 50 HJAA Cc1ccc(-c2cccc(CNC(=O)N[C@H]3COc4c(F)cc(F)cc4C3)c2)cc1 1312295785 QHDYVTGURWXKFF-OAQYLSRUSA-N 408.448 4.743 0 50 HJAA O=C(Nc1nc(-c2ccccn2)nc2sccc12)c1ccc2ncccc2c1F 1875362650 OBBDMNWFUGHRIL-UHFFFAOYSA-N 401.426 4.693 0 50 HJAA Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)c1 1118407 WCKUJIJHFUATPG-UHFFFAOYSA-N 407.326 4.828 0 50 HJAA C[C@H]1CCCN(C(=O)c2ccccc2NC(=O)c2ccc(Br)cc2)C1 1156211 BPLYVKVVCGFTQB-AWEZNQCLSA-N 401.304 4.574 0 50 HJAA O=C(NCc1cccs1)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12 1517096 VSXNWDMBHFZMIE-UHFFFAOYSA-N 420.391 4.546 0 50 HJAA Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(C(=O)CC4=CCCCC4)CC3)cc2)n1 12054937 MHCFWPYERFQDAZ-UHFFFAOYSA-N 420.557 4.557 0 50 HJAA OCCOc1ccc(CN2CCC[C@H](c3ncncc3-c3ccccc3Cl)C2)cc1 15000579 GAIOILGQYLTVBS-IBGZPJMESA-N 423.944 4.548 0 50 HJAA O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(Cc2ccccc2F)CC1 15075515 BGBCZHMIYJNKMN-UHFFFAOYSA-N 420.532 4.821 0 50 HJAA O=C(NCc1ccc(Cl)cc1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 15659714 UGSAJYOEHIPLJO-UHFFFAOYSA-N 420.778 4.592 0 50 HJAA COC[C@@H](C)Oc1cccc(CN(C(=O)c2ccc(C(F)(F)F)cc2)C2CC2)c1 20910185 WCCUYAHAFIBACK-OAHLLOKOSA-N 407.432 4.924 0 50 HJAA CC(C)(C)c1ccc2[nH]c(C(=O)NCc3cccc(OCC(F)(F)F)n3)cc2c1 1297475057 XQICUELTTPJHLU-UHFFFAOYSA-N 405.420 4.732 0 50 HJAA O=C(Nc1ccccn1)c1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1 655489 WFYKPYDFHTZKFW-UHFFFAOYSA-N 423.807 4.777 0 50 HJAA CCOc1ccccc1NC1=C(Cl)C(=O)N(c2cc(Cl)ccc2Cl)C1=O 941294 KRYQJIIFDJSDQL-UHFFFAOYSA-N 411.672 4.828 0 50 HJAA COc1c(C(=O)Nc2ccc3oc(=O)ccc3c2)cc2ccccc2c1Br 1069120 OCVHXZSRNYQXIZ-UHFFFAOYSA-N 424.250 4.970 0 50 HJAA CCn1nc(C)c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)c1C 2770463 VNJFEWJBDHNZFX-UHFFFAOYSA-N 424.455 4.728 0 50 HJAA Cc1ccc(-n2c(/C=C3/C(=O)N(C)c4ccc(C)cc43)nc3ccccc3c2=O)cc1 4155073 YDWRXGQYNFWGIN-RCCKNPSSSA-N 407.473 4.520 0 50 HJAA CCN(Cc1cccc(OC2CCCC2)c1)CC1CCN(C2CCN(C)CC2)CC1 11818146 JBSNERSFICUKHI-UHFFFAOYSA-N 413.650 4.636 0 50 HJAA O=C(Nc1ccccc1Oc1cccnc1)[C@@H]1CCCN(C2Cc3ccccc3C2)C1 12448949 GZUCERVYAMEPKS-OAQYLSRUSA-N 413.521 4.692 0 50 HJAA O=C(c1cc(-c2cccs2)nc2onc(-c3ccccc3)c12)N1CCSCC1 13641485 BOLPXHOPFDLUQH-UHFFFAOYSA-N 407.520 4.807 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3)cc2CN(C)[C@H](C)c2ccncn2)c(F)c1 14949947 BARVMRFHECJHLF-QGZVFWFLSA-N 417.488 4.670 0 50 HJAA CN(CC[C@H](O)c1ccccc1)C(=O)c1ccc2oc(Cc3ccccc3)nc2c1 15062544 DCDNWUPKMDAVMN-QFIPXVFZSA-N 400.478 4.614 0 50 HJAA COC[C@@H]1CCCN(Cc2cn(-c3ccccc3C)nc2-c2ccc(OC)c(F)c2)C1 15068352 LNSPHAUVRSLWOB-LJQANCHMSA-N 423.532 4.854 0 50 HJAA CC(=O)O[C@@H]1C=C2CC[C@@H]3[C@@H]4CC[C@](OC(C)=O)(C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 253534433 JNZLFQBVNULBKB-SQPISVFWSA-N 416.558 4.772 0 50 HJAA O=C(O)[C@@H]1CN(C(=O)[C@@H]2CCCC[C@@H]2c2nc3ccccc3s2)Cc2ccccc21 1875257462 PIZKNMWAENMWNF-IPMKNSEASA-N 420.534 4.781 0 50 HJAA CN(C(=O)OC(C)(C)C)c1ccc(OC(=O)[C@H](c2ccccc2)N2CCCC2)cc1 1875260647 SDSYBAHKHFFXGS-NRFANRHFSA-N 410.514 4.800 0 50 HJAA Cc1ccc(C(=O)CCCCC(=O)Nc2ncccc2OCc2ccncc2)cc1 2325735282 DLCBUMFWTCVWQR-UHFFFAOYSA-N 403.482 4.746 0 50 HJAA NC(=O)[C@H](NC(=O)CCc1ccc(-c2ccccc2F)o1)c1ccc2ccccc2c1 2325876870 CSGPUWZCMKHDKD-XMMPIXPASA-N 416.452 4.514 0 50 HJAA Cc1nc2ccc(C(=O)N3C[C@@H]4C[C@H](C3)[C@@H]3CCCCN3[C@H]4CCC(C)C)cc2[nH]1 2356137534 OZUSAUDUXCBBJZ-SHBJFUFKSA-N 408.590 4.623 0 50 HJAA O=C(Nc1ccc2ccccc2c1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 1101095 RSOKMHQXWXIZCI-INIZCTEOSA-N 409.283 4.594 0 50 HJAA Cc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)ccc4o3)c(O)c2)c1 1171221 JJCMMNJAJKXMCO-UHFFFAOYSA-N 417.490 4.944 0 50 HJAA O=C(NC(=S)Nc1cc(Cl)ccc1Cl)c1cccc(Br)c1 6511572 HXOMPVZHRVARAZ-UHFFFAOYSA-N 404.116 4.883 0 50 HJAA COc1cc(CNCc2cccs2)cc(Br)c1OCc1cccnc1 9096541 QQOBPYSWFFVUMO-UHFFFAOYSA-N 419.344 4.783 0 50 HJAA COCCC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1cccc(C(F)(F)F)c1 11661784 YMVYJBVFBKILHC-OAQYLSRUSA-N 402.416 4.697 0 50 HJAA COc1cccc(CN2CCOc3ccc([C@@H](O)CCc4ccccc4)cc3C2)c1 12245419 PMYLJIOJUHGLEC-VWLOTQADSA-N 403.522 4.756 0 50 HJAA O=C(NC[C@H](c1ccccc1)N1CCCCC1)c1cc(-c2ccc(Cl)cc2)on1 15859673 FNBMEBFBZDQTPM-OAQYLSRUSA-N 409.917 4.952 0 50 HJAA Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCCc1cscn1 20785373 LBAPKEGFSZGPPE-UHFFFAOYSA-N 410.493 4.915 0 50 HJAA COc1cc(/C=C(\Cl)c2nc3cc(Br)ccc3[nH]2)cc(OC)c1O 221898032 GDPCCLVDCJUOSU-WZUFQYTHSA-N 409.667 4.785 0 50 HJAA COc1ccc(C2=NN3[C@H](c4ccccc4Cl)Oc4ccc(OC)cc4[C@H]3C2)cc1 239309352 HKAACBCPGFJVIK-VWNXMTODSA-N 420.896 5.600 0 50 HJAA O=C(NC1[C@H]2CCC[C@H]1CC(C(=O)O)C2)OCC1c2ccccc2-c2ccccc21 722992416 FHLHCYPFIMCCFM-RVSBLVPGSA-N 405.494 4.805 0 50 HJAA CC[C@@H](NC(=O)NCc1cc2c(s1)CCC2)[C@@H](O)c1ccc(C(F)(F)F)cc1 1875259842 JSSXYIOBXYTOQF-AEFFLSMTSA-N 412.477 4.567 0 50 HJAA O=C(NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1)c1cc2ccccc2o1 1092927 URESDMYWDMJCIS-UHFFFAOYSA-N 414.446 4.763 0 50 HJAA COc1cc(OC)cc(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c1 1158084 NWLAKQOATBTSRW-UHFFFAOYSA-N 419.300 4.842 0 50 HJAA O=C(Nc1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1)c1ccccc1 1176344 WJIYVCURPCIEPM-UHFFFAOYSA-N 415.474 4.812 0 50 HJAA CC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)c2ccccc2Br)c1 1180917 MSEFGJLPOARUKQ-NSHDSACASA-N 407.333 4.795 0 50 HJAA COc1ccc([C@@H]2OC(=O)N(CCC3=CCCCC3)[C@]2(O)c2ccc(OC)cc2)cc1 1422797 VSSWJASGGVCXDE-ZCYQVOJMSA-N 423.509 4.933 0 50 HJAA CCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 2853249 OIRYSXMKDCNFST-UHFFFAOYSA-N 418.584 4.616 0 50 HJAA CCOc1ccc(NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)O)cc1 4866485 UTPMGSCJLVZZPD-MXXWWZHRSA-N 413.473 4.632 0 50 HJAA CCCCCN(CCCCC)C[C@H](C)NC(=S)Nc1ccc2c(c1)OCCO2 6240788 LJOQKEOCGHPMBE-SFHVURJKSA-N 407.624 4.815 0 50 HJAA CC(C)CCN[C@H]1CCc2c(sc3ncn(CCCc4ccccc4)c(=O)c23)C1 11998420 FZPWBUAQCAZKGT-IBGZPJMESA-N 409.599 4.584 0 50 HJAA COc1ccc2cc(C(=O)[C@@H]3CCCN(C(=O)c4csc(C(C)=O)c4)C3)ccc2c1 12019939 YIDRMIZVHHMXRI-LJQANCHMSA-N 421.518 4.848 0 50 HJAA O=C(c1ccccc1OC1CCN(Cc2ccc(F)c(F)c2)CC1)N1CCCCC1 12386092 AJGBAPNYBWRDAM-UHFFFAOYSA-N 414.496 4.634 0 50 HJAA CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C(=O)CCc1ccc(F)cc1 12835466 FZOKPFVKDDNYRR-UHFFFAOYSA-N 416.968 4.825 0 50 HJAA Cc1scc(-c2nnc(SCC(=O)NC3CCCC3)n2C)c1-c1ccccc1 13878019 ZAHCNQYMCNOMFW-UHFFFAOYSA-N 412.584 4.670 0 50 HJAA Cc1c(CN2CCC[C@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)cnn1C 43103087 FAQSXMGQKWXZPP-INIZCTEOSA-N 403.452 4.517 0 50 HJAA O=C(c1ccc(-c2cccc(CO)c2)nc1)N1CCC(CCc2ccccc2)CC1 71759287 AAPLQNVNUBZPGJ-UHFFFAOYSA-N 400.522 4.726 0 50 HJAA O=C1OCC2(CCN(Cc3cccc(OCc4c(F)cccc4Cl)c3)CC2)O1 828322872 MWNHXAPJRHCAFL-UHFFFAOYSA-N 405.853 4.560 0 50 HJAA Cc1cc(NC(=O)N(C)CC[C@@H]2CCCCN2C)ccc1NC(=O)OC(C)(C)C 1311026157 QEGKVSJNSNFURQ-SFHVURJKSA-N 404.555 4.680 0 50 HJAA O=C(COc1ccc(Br)cc1Br)Nc1ccc(Cl)cc1 626079 WZEDFOYTQYOXEE-UHFFFAOYSA-N 419.500 4.883 0 50 HJAA CCOC(=O)c1[nH]c(C)c(CN(C(=O)COc2ccccc2)c2ccc(F)cc2)c1C 973956 YNNUBMMWWGPZQP-UHFFFAOYSA-N 424.472 4.560 0 50 HJAA Cc1cccc(CSc2nnc(NC(=O)COc3ccc(Cl)cc3)s2)c1 1076234 BQVCPYMMKNITRF-UHFFFAOYSA-N 405.932 4.810 0 50 HJAA CC1CCN(c2ccc(NC(=O)c3ccccc3I)cc2)CC1 1115516 JBQIVCBRKFCBQQ-UHFFFAOYSA-N 420.294 4.780 0 50 HJAA COC(=O)c1c(NC(=S)N2c3ccc(F)cc3CC[C@H]2C)sc2c1CCC2 1119390 XZJNLKFJIIFWTP-LLVKDONJSA-N 404.532 4.701 0 50 HJAA CCOc1ccccc1N1CCN(C(=O)c2sc3ccccc3c2Cl)CC1 1217526 HZVVEXYKGSTOOU-UHFFFAOYSA-N 400.931 4.916 0 50 HJAA C[C@H]1CCCCN1S(=O)(=O)c1ccc(NCCC(=O)c2ccc(Cl)cc2)cc1 4758982 WCSRWBPLNSXOKB-INIZCTEOSA-N 420.962 4.588 0 50 HJAA Cc1ccc(COC(=O)c2[nH]c3c(c2C)C(=O)C[C@H](c2ccc(N(C)C)cc2)C3)cc1 4794587 WIOGHOZCTQHLQO-HXUWFJFHSA-N 416.521 4.967 0 50 HJAA Cc1cccc(-c2noc(CNC(=O)c3c(-c4ccccc4Cl)noc3C)n2)c1 4855819 CQMKUDDJAOXPSE-UHFFFAOYSA-N 408.845 4.592 0 50 HJAA CCOC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)sc(C)c1-c1ccccc1 5953050 RFDFVGVRSUKMKA-HZPDHXFCSA-N 413.495 4.506 0 50 HJAA COc1ccc(CN(C)C(=O)c2cc(C[C@H](C)c3ccccc3)no2)c2cccnc12 12278767 OZUWBWCGFUGLHB-KRWDZBQOSA-N 415.493 4.850 0 50 HJAA O=C(NCc1nc2ccccc2o1)c1csc2nc(-c3ccccc3Cl)cn12 12445957 UDMZMVHWYWHZPM-UHFFFAOYSA-N 408.870 4.787 0 50 HJAA Cc1c(-c2cc(-c3cnn(C)c3C)n(Cc3ccc(Cl)cc3Cl)n2)cnn1C 13960919 QWHXCVSDTJDITM-UHFFFAOYSA-N 415.328 4.656 0 50 HJAA O=C(NCC1(O)CCCCC1)c1csc2nc(-c3ccc(C(F)(F)F)cc3)cn12 15062086 JIRQPYJVSPCAGI-UHFFFAOYSA-N 423.460 4.507 0 50 HJAA O=C1C[C@@H](c2ccc(O)cc2)c2c(ccc3c(=O)c(-c4ccc(F)cc4)coc23)O1 253412581 RKRYUTIABSASNN-SFHVURJKSA-N 402.377 4.746 0 50 HJAA biogenic O=C([C@@H]1CCc2[nH]nc(C(F)(F)F)c2C1)N1C[C@@H](c2ccccc2)c2ccccc21 444510829 HBXBHKCLDGKXJW-QAPCUYQASA-N 411.427 4.712 0 50 HJAA CCOc1ccc(-c2nc(NC(=O)c3ccc(C(=O)NC(C)C)cc3)sc2C)cc1 1264130488 NKZRMWBNJUOOEP-UHFFFAOYSA-N 423.538 4.908 0 50 HJAA CC1(C)C=C2c3c(nc(=O)n(-c4ccccc4)c3C1)NC(=O)N2c1ccc(Cl)cc1 1776111324 OVINBLOYIAMGCX-UHFFFAOYSA-N 418.884 4.861 0 50 HJAA O=S(=O)(NC[C@@H](O)c1cccc2ccccc12)c1cccc2ccc(Cl)cc12 1875357537 KUUSNZVAIABNHA-OAQYLSRUSA-N 411.910 4.658 0 50 HJAA Cc1ccc(-c2nnc(N3CCN(C(=O)C4CCCCC4)CC3)c3ccccc23)cc1 1114282 NOUDDGVXJWRGQV-UHFFFAOYSA-N 414.553 4.834 0 50 HJAA O=C(OCC(Cl)=C(Cl)Cl)[C@H]1CC=CC[C@H]1C(=O)Nc1cccc(F)c1 1233727 OYYQNHYQOYTKFO-OLZOCXBDSA-N 406.668 4.775 0 50 HJAA O=C(Nc1ccc(Cl)cc1)c1ccc(CN2CCN(c3ccccc3)CC2)cc1 5593901 UWIVIVWFUXIZFL-UHFFFAOYSA-N 405.929 4.915 0 50 HJAA CC(C)c1ccc(CN2CCC[C@]3(CCN(C(=O)CCc4ccccn4)C3)C2)cc1 12313921 SETXZVBFZQKIIW-SANMLTNESA-N 405.586 4.652 0 50 HJAA CCOC(=O)C1(CCc2ccccc2)CCN([C@H]2CCN(Cc3ccccc3)C2)CC1 20232069 YKWQKHPARSDAEC-VWLOTQADSA-N 420.597 4.539 0 50 HJAA C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CCC(=O)Nc1ccc(OCCc2ccccc2)cc1 248140596 FJGYJYVPOMIGPN-JXALWOEJSA-N 422.569 4.968 0 50 HJAA C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@H](C[C@@H]5[C@@H]4C[C@H](O)[C@H]4C[C@@H](O)CC[C@]45C)[C@@H]3CN2C1 252441285 NEMWYOKGHGSVSC-MBISDBLJSA-N 415.662 4.563 0 50 HJAA CCCCCN(Cc1ccc(F)cc1)CN1C(=O)N[C@]2(C1=O)[C@@H](C)CCC[C@H]2C 252457382 DNTUVPFPJQMNAZ-CYGODWOOSA-N 403.542 4.522 0 50 HJAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@H]2C(=O)C[C@]2(C)[C@@H]3CC[C@H]2[C@@H](C)OC(C)=O)C1 257350534 YFQHKGUJGTVODY-ZDUXXILSSA-N 418.574 4.708 0 50 HJAA Cc1cccc(-c2cccc(C(=O)N3CCC(c4nnc5n4CCCCC5)CC3)c2)c1 825224758 DDCKXMAOXKOULG-UHFFFAOYSA-N 414.553 5.000 0 50 HJAA O=C(Nc1nnc(-c2ccc(C(F)(F)F)cc2)s1)[C@@H]1CCC[C@H]2[C@H]1C2(F)F 2325823088 FAURKWZIXVJPEP-WOPDTQHZSA-N 403.376 4.844 0 50 HJAA OC[C@@H]1c2cc(Br)ccc2CCN1c1nc(C(F)F)ccc1Cl 2325827910 UDEUOYZFTKRKLT-CQSZACIVSA-N 403.654 4.531 0 50 HJAA CC(=O)c1ccc(Sc2n[nH]c(=Nc3cccc(C)c3)s2)nc1C(F)(F)F 2325853598 WDBJQRLIOSBRPB-UHFFFAOYSA-N 410.446 4.780 0 50 HJAA CC(C)(C)C1=NN(C(=O)NS(=O)(=O)c2ccccc2Cl)[C@H](c2ccccc2)C1 973100 HERKFHLMNIUADK-INIZCTEOSA-N 419.934 4.587 0 50 HJAA COc1cc(NC(=O)COc2ccc3ccccc3c2Br)cc(OC)c1 1124524 IUTBBMMOVJOSGH-UHFFFAOYSA-N 416.271 4.637 0 50 HJAA CC1=CC(C)(C)N(C(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)c2cc(C)c(C)cc21 1206542 FARMRPAJGORFFR-QGZVFWFLSA-N 402.494 4.517 0 50 HJAA CNc1c(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c(=O)oc2ccccc12 6784645 NUVMCTMFFZMFDB-UHFFFAOYSA-N 412.511 4.683 0 50 HJAA Fc1ccc2[nH]c([C@@H]3CCCCN3Cc3nc(CCc4ccccc4)no3)nc2c1 12445373 OKKLUZRSIDWAEI-FQEVSTJZSA-N 405.477 4.597 0 50 HJAA Clc1ccccc1CN1CCC[C@@H](c2ccnc(SCCN3CCCC3)n2)C1 14964614 IGSGFEBYWLCMSD-LJQANCHMSA-N 417.022 4.698 0 50 HJAA Cc1nn(C)c(C)c1/C=C1\C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O 147162044 RPEZSVJLASPKQK-YJUOMWESSA-N 410.602 4.715 0 50 HJAA CCCCC[C@@H]1CCN2c3c1cc(C(=O)O)cc3[C@@H]1C=CC[C@@H]1[C@H]2c1ccccc1 239274665 ANMAACIIBRSHFM-LLHPUKMZSA-N 401.550 6.673 0 50 HJAA COC(=O)c1ccc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc1 263584945 CICPNGKCUNEESY-FQEVSTJZSA-N 410.473 4.950 0 50 HJAA biogenic CN(CCCOc1ccc(Cl)cc1)C(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1 1506398353 BYJFIMLBFOPYDX-UHFFFAOYSA-N 411.811 4.776 0 50 HJAA CC(C)(C)c1cncc(NC(=O)N[C@@H](Cc2cc(Cl)sc2Cl)C(=O)O)c1 2325850851 JLAGDABRWSQNKC-LBPRGKRZSA-N 416.330 4.565 0 50 HJAA Cc1c(Cl)cccc1CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1 2325853452 PZGMXNKKHXPTMO-QHCPKHFHSA-N 418.924 4.532 0 50 HJAA Cc1cc2cc(C(=O)N3CCC[C@]34CCCN(CCc3ccccc3)C4=O)ccc2o1 2356134342 JPJXAFVLSCFCRO-SANMLTNESA-N 416.521 4.581 0 50 HJAA O=C(c1cc(Cl)ccc1Cl)N1CCN(c2cccc(C(F)(F)F)c2)CC1 670639 HQNXYSATHAXHKX-UHFFFAOYSA-N 403.231 4.975 0 50 HJAA Cc1ccc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c(C)c1 1189998 AMEOEHDLJYNAOH-UHFFFAOYSA-N 424.522 4.500 0 50 HJAA CCc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)N2C2CCCC2)cc1 1443503 JXFVZMRUMOKKNF-JOCHJYFZSA-N 419.525 4.666 0 50 HJAA COc1cc(C)c(NC(=O)Cn2cc(C(=O)c3ccco3)c3ccccc32)cc1C 4757831 FTHRTINYZZOHDH-UHFFFAOYSA-N 402.450 4.729 0 50 HJAA O=C(O)c1ccc(CSc2nnc(-c3ccccc3)n2Cc2ccccc2)cc1 4844831 JMMYBKOVJPETAI-UHFFFAOYSA-N 401.491 4.984 0 50 HJAA COc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1ccc(Br)o1 9186315 UOYRKQHTQSXXJD-UHFFFAOYSA-N 414.215 4.506 0 50 HJAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3ccoc3C)C2)cc1Cl 11997487 GPOODVZHSFLSQP-OAHLLOKOSA-N 404.894 4.521 0 50 HJAA Cc1nn2c(nnc3c(=O)n([C@@H]4CCC[C@H](C)[C@@H]4C)ccc32)c1-c1ccc(F)cc1 40391926 UKBHWVYEBGVLHQ-SUNYJGFJSA-N 405.477 4.551 0 50 HJAA COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3C(C)C)cc1 100727412 RTZFSXJJIIXOLR-UYAOXDASSA-N 401.304 4.983 0 50 HJAA COc1ccc(-n2c(SCc3cncc(F)c3)nnc2-c2cccc(OC)c2)cc1 170597169 UEUMUIRHOUSZIQ-UHFFFAOYSA-N 422.485 4.778 0 50 HJAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccccc2OC(F)F)cc1 239121109 JHTNFHDNPREZPP-REWPJTCUSA-N 422.431 5.539 0 50 HJAA COCCn1cc(CCC(=O)N[C@@H](c2nc3ccccc3[nH]2)C(C)C)c2ccccc21 334161372 AUSNIKSVBWWNLN-XMMPIXPASA-N 418.541 4.610 0 50 HJAA O=C(c1ccc(F)cc1)[C@@H]1CCCN(C(=O)Nc2cccc(N3CCCCC3)c2)C1 738914138 PHARNOVVIOVHSU-LJQANCHMSA-N 409.505 4.943 0 50 HJAA Nc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)sc2nc3c(cc12)CCCC3 663229 NFRWKBKYUMLORD-UHFFFAOYSA-N 407.417 4.908 0 50 HJAA CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1 804726 TUBSWCKLMGFDAK-LBPRGKRZSA-N 422.959 4.884 0 50 HJAA Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3C)o2)cc1 1146689 YMVYTGZAFWDCNP-UHFFFAOYSA-N 403.891 4.650 0 50 HJAA CCCOc1ccccc1NC(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 1776171 JNWCWSVRBZMXSB-QGZVFWFLSA-N 424.444 4.936 0 50 HJAA Nc1c(C(=O)N2CCc3ccccc32)sc2nc(C(F)(F)F)c3c(c12)CCC3 2764557 BFOWYASIESFFHS-UHFFFAOYSA-N 403.429 4.589 0 50 HJAA CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCCCC2)cc1 2838473 YUMFTXAJJBIHJE-KRWDZBQOSA-N 411.571 4.981 0 50 HJAA COc1cc(C)ccc1OCCOCCOc1cc(C)c(Br)cc1C 2983937 XMPTXJVYGKVIKZ-UHFFFAOYSA-N 409.320 4.857 0 50 HJAA C[C@H](C(=O)Nc1ccc(Cl)cc1)n1nc(-c2ccccc2)c2c(c1=O)CCCC2 6767340 SBBNAKZETNPSPA-OAHLLOKOSA-N 407.901 4.642 0 50 HJAA CSc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccc(F)cc2)cc1 12436863 SNRLUZWDLAWCEY-RCCKNPSSSA-N 406.482 4.957 0 50 HJAA COCc1ccc(CN2CCC[C@H](CNC(=O)c3ccc(-c4ccccc4)cc3)C2)o1 14967263 YOLGJWCZECOAGD-HXUWFJFHSA-N 418.537 4.735 0 50 HJAA NC(=O)c1ccc(Oc2ccc(CN3CCC[C@H]3c3cccnc3)cc2)c(Cl)c1 73196208 LOOCZNLSXJHWTG-NRFANRHFSA-N 407.901 4.963 0 50 HJAA O=C1C[C@H](c2ccc(C(=O)O)cc2)c2c(ccc3c(=O)c(-c4ccccc4)coc23)O1 253403300 HBLQUJLORSYPBO-GOSISDBHSA-N 412.397 4.599 0 50 HJAA biogenic COc1ccc(OC)c(C2=NN(C(C)=O)[C@H](c3ccc4ccccc4c3OC)C2)c1 253433190 TTXAXODGDCBIRO-QFIPXVFZSA-N 404.466 4.563 0 50 HJAA CC(=O)O[C@H]1C[C@H](OC(C)=O)CC2=CC[C@H]3[C@@H](CC[C@@]4(C)[C@H](C(C)=O)CC[C@H]34)[C@]21C 253597007 YXLMKYPZOPOZEL-HINJFFFVSA-N 416.558 4.628 0 50 HJAA CC(C)(C)n1ncc(-c2ccccc2)c1NC(=O)[C@@H]1CCCN(c2ccccn2)C1 1529172396 GMLKSNQLOGHVHC-LJQANCHMSA-N 403.530 4.555 0 50 HJAA O=C(c1csc(-c2cccs2)n1)N1CCC2(CC1)OCCc1sccc12 1704343332 WMTSDANMXGRMKV-UHFFFAOYSA-N 402.566 4.637 0 50 HJAA COc1ccc([C@@H](Cc2ccc(F)cc2)NC(=O)c2cnc3snc(C)c3c2)cc1 1875258299 SXQBASWTTUTWTQ-OAQYLSRUSA-N 421.497 4.861 0 50 HJAA CC(C)[C@H]1CCc2nc(O)c(C(=O)N[C@@H](C)c3ncc(-c4ccccc4)o3)cc2C1 1875311027 KAZDKQDLFKAGJS-RDJZCZTQSA-N 405.498 4.694 0 50 HJAA COc1cccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C)cc2)N2NC=NC2=N3)c1 635854 TUPLZYHCEXMIBU-LOSJGSFVSA-N 422.488 4.808 0 50 HJAA COc1ccc(-n2c(SCC(=O)c3ccccc3)nnc2-c2cccs2)cc1 730189 NCHWZWSSJPLDFM-UHFFFAOYSA-N 407.520 4.979 0 50 HJAA Cc1nnc(SCC(=O)n2c3c(c4c2CCCC4)CCCC3)n1Cc1ccccc1 1124284 ARCAWSONBNZVQJ-UHFFFAOYSA-N 420.582 4.626 0 50 HJAA CCOC(=O)c1cnn(-c2nc3ccccc3s2)c1-c1cc(F)c(F)c(F)c1F 1155039 AURZJNQRUJGDER-UHFFFAOYSA-N 421.375 4.882 0 50 HJAA O=C(Nc1ccccc1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl 1196333 BFEVMHQSFUMWMN-UHFFFAOYSA-N 404.850 4.532 0 50 HJAA OCCNc1ncnc2c1c(-c1ccccc1)c(-c1ccccc1)n2Cc1ccco1 2479214 HJUQKIQEFGKYJC-UHFFFAOYSA-N 410.477 4.811 0 50 HJAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nnc(C(F)(F)F)s1 2817730 YBDIZSHLIJHSHA-UHFFFAOYSA-N 400.209 4.661 0 50 HJAA Cn1cc(CN2CCC[C@H](CCC(=O)Nc3ccccc3F)C2)c(-c2ccccc2)n1 11839457 WKDXRHSTTJJGBD-LJQANCHMSA-N 420.532 4.857 0 50 HJAA O=C(c1cn(C(c2ccccc2)c2ccccc2)nn1)N1CCCC[C@@H]1c1ccccn1 11938629 KEMSIZVNNJUSHB-XMMPIXPASA-N 423.520 4.678 0 50 HJAA Cc1cccnc1C[C@H](C)NC(=O)c1csc2nc(-c3ccccc3Cl)cn12 12302406 OTRICZMCVCROMV-AWEZNQCLSA-N 410.930 4.781 0 50 HJAA O=C(NC[C@@H]1CCCN(Cc2ccccc2F)C1)C1(c2ccc(Cl)cc2)CC1 12704244 KEGGQGNUJCPVQY-KRWDZBQOSA-N 400.925 4.539 0 50 HJAA O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)[C@H]1CCCN(c2nccs2)C1 95516553 QIVKWCYLYLIOEH-INIZCTEOSA-N 403.511 4.542 0 50 HJAA Cc1cccc(-c2ccc(NC(=O)C3CCN(C(=O)c4cc[nH]c4C)CC3)cc2)c1 95517562 NWZXUNABLNGYMO-UHFFFAOYSA-N 401.510 4.789 0 50 HJAA O=C(Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1)OCc1ccccc1 117635619 GHXYHOFSDVPDMZ-UHFFFAOYSA-N 405.473 4.901 0 50 HJAA COc1ccccc1N1C(=O)[C@@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C1=O 245231372 CIZSTSGGCAXLQN-KXTAGPOFSA-N 409.485 4.938 0 50 HJAA C[C@H](NC(=O)NCCCN1CCCC[C@@H]1C)c1ccc(Oc2cccnc2)c(F)c1 1875260899 DXAYMXSXPCZUFF-ROUUACIJSA-N 414.525 4.638 0 50 HJAA Cc1ccc(-c2cc(C(=O)NCc3ccnc(-n4cccn4)c3)c3ccccc3n2)cc1 1875313018 GDLFPPYUIQIRRO-UHFFFAOYSA-N 419.488 4.721 0 50 HJAA Cc1cccc(Oc2ccc(C(=O)N3CCC[C@]34CCCN(C(C)C)C4=O)cc2)c1 2356141817 QTEQIRVZAMDYMO-VWLOTQADSA-N 406.526 4.793 0 50 HJAA C[C@H]1CCc2c(sc3nc(-c4ccc(N(C)C)c(Br)c4)[nH]c(=O)c23)C1 1149422 JDTVCZTXRLODSA-JTQLQIEISA-N 418.360 4.605 0 50 HJAA O=C1OCC2=C1[C@H](c1cccc(Cl)c1)CC(=O)N2c1cccc(C(F)(F)F)c1 1429579 VVGOVFSJKISCDN-HNNXBMFYSA-N 407.775 4.690 0 50 HJAA Nc1c(C(=O)N2CCc3ccccc32)sc2nc(C(F)(F)F)c3c(c12)CCCC3 2759853 ZXRPAYLVVIMGOV-UHFFFAOYSA-N 417.456 4.979 0 50 HJAA CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C)cc2C)cc1OC 2846143 AKXQNRCXOMEQPL-UHFFFAOYSA-N 413.543 4.568 0 50 HJAA CCc1c(C)sc(NC(=O)c2c(Cl)cnn2C)c1C(=O)Nc1ccccc1 6489833 GRZIJORGEBCKQZ-UHFFFAOYSA-N 402.907 4.510 0 50 HJAA COc1ccc(Cl)cc1NC(=O)N1CCC[C@@](CO)(Cc2ccccc2C)C1 12718946 PZPFUKMPVUKGCM-JOCHJYFZSA-N 402.922 4.506 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCC[C@H](OC)C2)cc1F 15062040 RSZSQGOPWZJOFT-FQEVSTJZSA-N 409.505 4.606 0 50 HJAA CCOC(=O)Cn1nc(C2CC2)c2c(C(F)(F)F)cc(-c3ccc(C)s3)nc21 20604548 ZBVXPZUYEPZLJM-UHFFFAOYSA-N 409.433 4.928 0 50 HJAA C[C@@H](NCc1ccc(N2CCCS2(=O)=O)cc1)c1ccccc1SC(C)(C)C 225411998 YSTZZCYYHFEQGC-QGZVFWFLSA-N 418.628 4.968 0 50 HJAA CCCc1ccc(C(=O)CCC(=O)Nc2ccccc2S[C@@H]2CCN(C)C2=O)cc1 253425986 KNQOFNNFXXKILY-JOCHJYFZSA-N 424.566 4.564 0 50 HJAA CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cccc(F)c1 263619385 YMPKGXNRTDKQLU-UHFFFAOYSA-N 419.499 4.840 0 50 HJAA Cc1ncc2c(n1)[C@]1(CCCN(C(=O)CCc3ccc(-c4cccs4)o3)C1)CC2 1704337041 RDYBXNZKNBDBEW-HSZRJFAPSA-N 407.539 4.546 0 50 HJAA Cc1nc(NC2CC2)sc1C(=O)NCc1csc(-c2cc3ccccc3o2)n1 1875353030 UXTBXLSKUDJMJJ-UHFFFAOYSA-N 410.524 4.826 0 50 HJAA CC[C@@H](CCc1ccc(Br)cc1)NC[C@H]1CC(=O)Nc2ccccc21 2325742990 LKGLXRPTRHQWHB-AEFFLSMTSA-N 401.348 4.876 0 50 HJAA COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)c2ccccc2)cc1 625386 ZXPXVZVJWYJBDS-UHFFFAOYSA-N 415.518 4.842 0 50 HJAA Cc1cc(C)cc(C[C@H](C(=O)Nc2ccc(C)c(Br)c2)[C@@H](C)C(=O)O)c1 1423576 PFRJJVCAIFFXBR-QAPCUYQASA-N 418.331 4.892 0 50 HJAA O=C(c1ccc(-c2ccccc2)cc1)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)F 5034836 BJVCEKBLGGYLNG-QFIPXVFZSA-N 410.395 4.855 0 50 HJAA Cc1ccccc1Cn1cc(C(=O)N(C)Cc2ccc(Oc3ccccc3)cc2)nn1 11874726 JPSRKDSWLCVNRP-UHFFFAOYSA-N 412.493 4.699 0 50 HJAA CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C(=O)[C@@H]1C[C@H]1c1ccccc1 11878397 KZCMWDVOFXAAGZ-BJKOFHAPSA-N 410.989 4.857 0 50 HJAA Cc1ccc(C)c(-c2n[nH]cc2CN2CCC[C@](CO)(Cc3ccc(F)cc3)C2)c1 12299411 OQGSQEASKDIFFW-VWLOTQADSA-N 407.533 4.650 0 50 HJAA Cc1cc(CN2CCc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C2)[nH]n1 12433390 QCMOKHAISUABRB-UHFFFAOYSA-N 414.431 4.548 0 50 HJAA Cc1cc(=O)c(C(=O)N(C)C)c2n1-c1ccccc1S[C@H](c1ccccc1Cl)C2 14979313 OPWRUJSHVXKELI-NRFANRHFSA-N 424.953 4.891 0 50 HJAA Cc1cc(C(F)(F)F)nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1 19894417 IBXJNPYEIDQKMK-UHFFFAOYSA-N 412.459 4.715 0 50 HJAA COc1ccc([C@@H](C)NC(=O)[C@H](NC(=O)OC(C)(C)C)c2cccc(Cl)c2)cc1 214485320 YPDJYHHMLFUEEX-AUUYWEPGSA-N 418.921 4.792 0 50 HJAA C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)CC1 245254644 BPUGHZMUSVNPKN-KZNAEPCWSA-N 413.562 4.546 0 50 HJAA Cc1c(Cl)cccc1N1CCN(C(=O)c2sc3ccccc3c2C(=O)O)CC1 1875343632 PCOSWZUWGZPKEE-UHFFFAOYSA-N 414.914 4.524 0 50 HJAA Fc1ccc(CN2CCC(NCc3cc4sccc4nc3Cl)CC2)cc1F 2325724785 DPIPBEGHWDWTOF-UHFFFAOYSA-N 407.917 4.982 0 50 HJAA CN(CC(=O)NCCc1ccc(Cl)cc1)[C@H](c1ccccc1)c1ccc(F)cc1 2325725282 REHUTFOAJNOGRA-XMMPIXPASA-N 410.920 4.859 0 50 HJAA CC(C)(C(=O)OCCc1cncs1)[C@H](O)c1cccc(OCc2ccccc2)c1 2325736032 LQBUZIJUQYXUPS-OAQYLSRUSA-N 411.523 4.568 0 50 HJAA NS(=O)(=O)c1ccc(N2CCC[C@@H]2c2cc(Cl)cc(Cl)c2)c2ncccc12 2325829139 ABJRZLGZCCEPBX-MRXNPFEDSA-N 422.337 4.531 0 50 HJAA Fc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2cccc(F)c2)cc1 635830 XRTBKCWHMCZXPD-DHIUTWEWSA-N 414.415 4.769 0 50 HJAA CC(C)OC(=O)c1c(NC(=O)c2cccc(Br)c2)sc2c1CCC2 695946 SGAWMSCUAMVDBF-UHFFFAOYSA-N 408.317 4.817 0 50 HJAA O=C(NC(=S)N(Cc1ccccc1)C[C@H]1OCCc2ccccc21)c1ccccc1 1060894 DETUDQOSMOYCRU-HSZRJFAPSA-N 416.546 4.518 0 50 HJAA Cc1ccc(-c2cc(C(=O)Nc3nncs3)c3cc(Br)ccc3n2)o1 1068234 RNJHDMCHDKDUPY-UHFFFAOYSA-N 415.272 4.670 0 50 HJAA O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 1116497 IUWXASNHWFGCHH-UHFFFAOYSA-N 420.412 4.759 0 50 HJAA COc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)cc1Br 1150712 NDKIWXUXBRSYHJ-UHFFFAOYSA-N 418.070 4.804 0 50 HJAA CCOC(=O)c1c(NC(=O)COc2ccc(F)cc2F)sc2c1CC[C@H](CC)C2 1154351 HBNSTJCNSVMTCS-LBPRGKRZSA-N 423.481 4.735 0 50 HJAA CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@H](c2ccccc2Cl)NC(=S)N1 1218202 SNDAGNDPJMLJKK-KRWDZBQOSA-N 406.338 4.733 0 50 HJAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1ccccc1Cl 2218851 QKBOSWCVBIHQLO-UHFFFAOYSA-N 423.881 4.981 0 50 HJAA C[C@H]1CCc2c(sc(NC(=O)C(c3ccccc3)c3ccccc3)c2C(N)=O)C1 2736431 UIMRWJAOPHEOGB-HNNXBMFYSA-N 404.535 4.742 0 50 HJAA CC(C)COc1ccc(-c2nc3s/c(=C\c4ccc(C(C)C)cc4)c(=O)n3n2)cc1 2975879 SYISHORAURIKEM-BKUYFWCQSA-N 419.550 4.524 0 50 HJAA Cc1cc(NC(=O)COc2ccc(Cl)cc2)ccc1NC(=O)Cc1cccs1 4487593 ROVHUKRPHIXRJL-UHFFFAOYSA-N 414.914 4.909 0 50 HJAA COc1cc(C)c(CN2CCC3(CC2)C[C@H]3C(=O)Nc2ccccc2OC)cc1C 11787141 YIMOOSZBHRFMPD-FQEVSTJZSA-N 408.542 4.561 0 50 HJAA COC[C@@H]1CCN(C(=O)c2ccc3oc(-c4ccc(C(F)(F)F)cc4)nc3c2)C1 12057796 GFRAEYSXQOYZLR-CYBMUJFWSA-N 404.388 4.622 0 50 HJAA O=C(c1ccccc1OC1CCN(Cc2c(F)cccc2Cl)CC1)N1CCCC1 12718486 XGGOZIVSPHDFPF-UHFFFAOYSA-N 416.924 4.759 0 50 HJAA COc1cccc(CNC(=O)CC[C@@H]2CCCN(C/C=C/c3ccccc3OC)C2)c1 13594198 PFZDEQRNMSOCNQ-AKERNLMBSA-N 422.569 4.526 0 50 HJAA Cc1c(C(=O)N[C@@H](C)c2ccc(F)cc2)sc2ncnc(NCc3ccco3)c12 14963415 BSGKEYXTAICKJU-ZDUSSCGKSA-N 410.474 4.835 0 50 HJAA COc1ccc(-c2nc(CN(C)[C@H](C)c3ccc4c(c3)OCCO4)c(C)o2)cc1C 15071134 NTSFUVNZERGVJL-MRXNPFEDSA-N 408.498 4.931 0 50 HJAA CC(C)(C)c1ccc(S(=O)(=O)N2CCN(Cc3cccc4ccccc34)CC2)cc1 20468230 XQDLQUORXVWRHG-UHFFFAOYSA-N 422.594 4.644 0 50 HJAA O=C(NC(NCC12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F)c1ccco1 20494918 GAUXMCYNOREURF-UHFFFAOYSA-N 424.385 4.636 0 50 HJAA CC(C)CN(Cc1nnc2cc(-c3nc(-c4ccccc4)no3)ccn12)CC(C)C 169777119 FHZJLYBRBZMYOC-UHFFFAOYSA-N 404.518 4.560 0 50 HJAA COc1cc(OC)cc(C2=NN(C(=O)c3cccs3)[C@H](c3ccccc3OC)C2)c1 170615657 ZSZHKBQYGXDRQL-FQEVSTJZSA-N 422.506 4.765 0 50 HJAA c1ccc2c3c([nH]c2c1)CN(c1cc(N2CCc4c([nH]c5ccccc45)C2)ncn1)CC3 302420643 NZICRWJRCHWVPL-UHFFFAOYSA-N 420.520 4.565 0 50 HJAA C[C@@H]1C[C@H]1c1ccc(/C=C/C(=O)N[C@@H]2CCN(c3ccccc3C(F)(F)F)C2)o1 1875341637 ANQQYYYHQJIZPJ-ABIUKROHSA-N 404.432 4.830 0 50 HJAA Cc1ccc([C@@H](CC(=O)N(C)[C@H](C)c2cccc(-c3ccncc3)c2)C(=O)O)cc1 2325823339 OCGVOZOWAMGZRQ-WZONZLPQSA-N 402.494 4.835 0 50 HJAA C[C@@H](C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)O)c1ccc(F)c(Cl)c1 2325877494 SFYBZCUUVBLAIY-DIFFPNOSSA-N 405.878 4.609 0 50 HJAA O=C(Nc1ncccn1)c1cc(-c2cccc(Br)c2)nc2ccccc12 656270 IEQXPBPLBRVMRI-UHFFFAOYSA-N 405.255 4.707 0 50 HJAA CCOC(=O)c1c(NC(=O)C2CC2)sc(C(=O)Nc2cccc(Cl)c2C)c1C 863538 GVKJYZSMHGFLMU-UHFFFAOYSA-N 420.918 4.796 0 50 HJAA COc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)Nc2cccc3ccccc23)cc1 1228835 GUNVZJJAFHWKJK-CJLVFECKSA-N 412.445 4.851 0 50 HJAA Cc1ccccc1C[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 2385947 YOSGJRFPFRIFNX-IBGZPJMESA-N 415.489 4.920 0 50 HJAA O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1 2835401 SDKNWFMPLNTIMI-UHFFFAOYSA-N 420.650 4.595 0 50 HJAA aggregator COc1ccccc1NC(=O)Nc1nnc(Cc2cccc(Br)c2)s1 9137380 FRVBJFKBTQMOIN-UHFFFAOYSA-N 419.304 4.544 0 50 HJAA O[C@@H](Cc1ccccc1)c1ccc2c(c1)CN(Cc1cccc3ncccc13)CCO2 11909621 CVGJBIDYAPYSSQ-SANMLTNESA-N 410.517 4.906 0 50 HJAA CC(C)c1cc(C(=O)N(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)[nH]n1 11935790 NBHVQZRNEZUPQM-NRFANRHFSA-N 423.605 4.615 0 50 HJAA O=C(Nc1cccc(N2CCC(NCc3ccccc3C(F)(F)F)CC2)c1)C1CC1 12248013 PZGPGNJMACJGKO-UHFFFAOYSA-N 417.475 4.813 0 50 HJAA Cc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(C(=O)CCOc2ccccc2)C1 12299033 XEGJHODMVCTPAN-IBGZPJMESA-N 412.505 4.561 0 50 HJAA Fc1ccccc1CN1CCC(CN(Cc2cccs2)C[C@H]2CCCO2)CC1 12711879 FMAPHMQNKMPONR-OAQYLSRUSA-N 402.579 4.780 0 50 HJAA O=C(CSc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O)NCc1ccco1 18254483 GNGXYXJWSUBZOW-UHFFFAOYSA-N 424.909 4.850 0 50 HJAA CCC(C)(C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](O)CC(=O)O3)[C@@H]21 43772732 RYMZZMVNJRMUDD-KABAWQGKSA-N 418.574 4.586 0 50 HJAA biogenic,in-vitro CCOC(=O)c1cnc2c(Cl)cc(Cl)cc2c1N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 238937062 SZZFXLQJFKZXKD-PEBXRYMYSA-N 421.368 6.123 0 50 HJAA CCCn1c(-c2ccccc2NS(=O)(=O)c2ccc(C)cc2)nc2cc(N)ccc21 252496726 PQDAWRWPBCIUNX-UHFFFAOYSA-N 420.538 4.805 0 50 HJAA 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]3C(=O)C[C@@]12C 257350385 XAAOVQCJMNBXLL-FNDZKJSESA-N 404.591 4.775 0 50 HJAA COC(=O)c1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc(C(=O)O)c1 1875349768 LZWDTMTVIHTQSP-UHFFFAOYSA-N 417.417 4.532 0 50 HJAA O=C(OCc1ccc(Oc2cccnc2)cc1)[C@@H]1CCN(c2ccc(Cl)cc2)C1=O 2325719733 BYVPYHKOXDRXBM-OAQYLSRUSA-N 422.868 4.624 0 50 HJAA O=C(OC/C=C/COC(=O)c1cc(C2CCCC2)no1)c1cc(C2CCCC2)no1 2325737969 DUWCJANCPIBELA-AATRIKPKSA-N 414.458 4.548 0 50 HJAA O=C(NCc1ccc(Cl)cc1)c1cccc(C(=O)NCc2ccc(Cl)cc2)c1 656033 MJKWTVKTSVKGJK-UHFFFAOYSA-N 413.304 4.853 0 50 HJAA COc1cc(NC(=O)COc2cc(C)ccc2C(C)C)ccc1NC(=O)c1ccco1 677691 RGWMYKBHTCFEER-UHFFFAOYSA-N 422.481 4.990 0 50 HJAA CC(=O)c1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C)ccc2C)c1 797268 GLASMHKWSLYDNT-UHFFFAOYSA-N 422.506 4.559 0 50 HJAA O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1cccc(Br)c1 1205544 HVKADHDELRDDCX-UHFFFAOYSA-N 411.234 4.574 0 50 HJAA CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3s2)sc2c1CCC2 1794951 PBAOAACBWGGHDD-UHFFFAOYSA-N 418.565 4.754 0 50 HJAA CCOC(=O)c1ccc(NC(=O)Cn2cc(C(=O)C(C)(C)C)c3ccccc32)cc1 2875245 UXUYIYYQBMDSFR-UHFFFAOYSA-N 406.482 4.686 0 50 HJAA COc1ccc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc1OC 2970918 PAVKQYMRHCWOQF-UHFFFAOYSA-N 402.244 4.979 0 50 HJAA CCCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O[C@@H](C)C(=O)OCC 4746183 HIPJZLHWUYCMCA-ZDUSSCGKSA-N 401.484 4.508 0 50 HJAA CCCn1cc(CN2CCC[C@@H](CCC(=O)NCc3ccccc3Cl)C2)c(C)n1 15063548 OHPWPGZJYRVMAF-IBGZPJMESA-N 416.997 4.564 0 50 HJAA Cc1sc2ncnc(N3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2c1C 55512685 SDHRSIQEPMCVOS-UHFFFAOYSA-N 407.370 4.937 0 50 HJAA Cc1nc(N2CCN(Cc3ccc(Cl)cc3)CC2)c2c3c(sc2n1)CCCC3 55514715 MCECNQSKFGRULS-UHFFFAOYSA-N 412.990 4.854 0 50 HJAA O=C1[C@H]2[C@@H](c3cccc(F)c3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccccc1Cl 137920201 BGTBINSKIDETII-PWRODBHTSA-N 422.843 4.530 0 50 HJAA C[C@H](CNC(=O)c1cc(-c2ccccc2)nc2onc(C3CC3)c12)c1nccs1 1875259659 SFRUQIUAKZCWKL-CYBMUJFWSA-N 404.495 4.757 0 50 HJAA O=C(NCc1ccc(C(F)(F)F)cc1Cl)c1cnc(OCc2ccccc2)cn1 1875330001 NYLLZLGTGWZRDI-UHFFFAOYSA-N 421.806 4.658 0 50 HJAA C[C@H]1CN([C@H](C)C(=O)NCc2ccc(Cl)cc2)Cc2cc(Br)ccc21 2325827483 HNZUGEHIRWELRQ-UONOGXRCSA-N 421.766 4.727 0 50 HJAA O=C(NCc1ccco1)/C(=C\c1ccccc1)NC(=O)c1ccc(Cl)cc1Cl 824960 TXEITYYTOVWJGU-YBFXNURJSA-N 415.276 4.674 0 50 HJAA CCOc1ccc([C@@H]2C[C@H](c3ccc(Cl)cc3Cl)Nc3nc(N)nn32)cc1 2843791 MJKAMCCBKOBPTG-SJORKVTESA-N 404.301 4.712 0 50 HJAA CCCCOc1ccc(S(=O)(=O)Nc2cccc(-c3cn4ccccc4n3)c2)cc1 6133804 TZWQAEWHBHOOKU-UHFFFAOYSA-N 421.522 4.981 0 50 HJAA COc1cccc(CNCC[C@H]2CCC(=O)N2Cc2ccc(C(F)(F)F)cc2F)c1 12150207 SUINHIZQGAVYKW-GOSISDBHSA-N 424.438 4.524 0 50 HJAA Cc1ccc2[nH]c(C(=O)N(C)C[C@@H]3CCCN(CCc4ccccc4F)C3)c(C)c2c1 12201206 HFHNPHMZHOPCMM-FQEVSTJZSA-N 421.560 4.951 0 50 HJAA CN(CC1CCN(CCc2ccc(F)cc2)CC1)C(=O)c1scc2c1CCCC2 12596609 UUPAIYJVGRFCSR-UHFFFAOYSA-N 414.590 4.793 0 50 HJAA COc1ccc(NC(=O)c2ccc3cc(C)cn3c2)cc1NC(=O)c1cccc(F)c1 225808063 BWNDTESNUYXFOV-UHFFFAOYSA-N 417.440 4.900 0 50 HJAA CCCC[C@H](CC)[C@@H]1[C@@H]2C(=O)N(c3ccccc3C)C(=O)[C@@H]2ON1c1ccccc1 226992348 ZWVOJGSNYJKDCJ-XSEFMFLKSA-N 406.526 4.890 0 50 HJAA Cc1ccc(N2C(=O)N(CN3CCC[C@H]3c3nc4ccccc4s3)C(=O)[C@H]2C)cc1 252444507 OVKNLOHSZNDDEI-APWZRJJASA-N 420.538 4.556 0 50 HJAA CCn1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2O)c(C)n1 253534523 KQSUPNWTORYXDA-TXLFFUDQSA-N 412.618 4.969 0 50 HJAA CCn1ncc(/C=C2\C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)c1C 1857525358 VKRFPVDWWWRUGS-XMBUPIAKSA-N 410.602 4.889 0 50 HJAA O=C(c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1)N1CCCCC1 848735 KTLDHBXINNUATE-UHFFFAOYSA-N 408.811 4.695 0 50 HJAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2cccc(Cl)c2)CC1 996999 RUMDUZKXHKJOMD-CYBMUJFWSA-N 413.732 4.763 0 50 HJAA COC(=O)c1ccc(COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)o1 1150208 RGMMBFOQUMMOHV-UHFFFAOYSA-N 404.418 4.651 0 50 HJAA biogenic CCOc1cc(C(=O)NC(=S)Nc2cc(C)ccc2C)cc(OCC)c1OCC 1171151 JYSVRIGNSXZVEA-UHFFFAOYSA-N 416.543 4.626 0 50 HJAA CCOC(=O)c1sc(Nc2nc(-c3cccs3)cc(C(F)(F)F)n2)nc1C 2205581 BVMAVOAUIOAPMG-UHFFFAOYSA-N 414.434 4.909 0 50 HJAA Cc1cccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 2385951 UKIDBCGNTDOQRO-IBGZPJMESA-N 415.489 4.920 0 50 HJAA COC(=O)c1c(-c2ccco2)csc1NC(=O)Cc1ccc(Br)cc1 2766893 UYWTUPFDGUBRJQ-UHFFFAOYSA-N 420.284 4.738 0 50 HJAA COc1ccccc1C(=O)NC(=S)Nc1cccc(-c2nc3cc(C)ccc3o2)c1 2979256 OHGNRPPBDLYNCZ-UHFFFAOYSA-N 417.490 4.939 0 50 HJAA Cc1oc2cc(OC(=O)c3ccccc3)ccc2c(=O)c1-c1ccc2c(c1)OCCO2 3109930 PZBZFLPARLTAGB-UHFFFAOYSA-N 414.413 4.759 0 50 HJAA biogenic CCN(CC)CCCN(C(=O)c1ccccc1)[C@H](C)C(=O)Nc1c(C)cc(C)cc1C 4948635 HUWBCRLELCGONI-JOCHJYFZSA-N 423.601 4.813 0 50 HJAA CCOc1ccc(CCNC(=O)c2cc3sc(Cl)cc3n2C)cc1OCC 5036574 DGNXYXASQJMULD-UHFFFAOYSA-N 406.935 4.663 0 50 HJAA in-vitro O=C(c1cn(C(c2ccccc2)c2ccccc2)nn1)N1CC[C@@H]2CCCC[C@H]2C1 11839307 UAODHTDUAAVRLN-UGKGYDQZSA-N 400.526 4.568 0 50 HJAA O=C(Nc1cccc(C(F)(F)F)c1)N1CCC[C@@H](Nc2ccc3c(c2)OCO3)C1 12308763 RSDIOHLTFYKDAR-MRXNPFEDSA-N 407.392 4.543 0 50 HJAA CN(Cc1nc2ccccc2n1C)CC1CCN(CCc2ccc(Cl)cc2)CC1 12314398 QAPHMQPVTNZFFN-UHFFFAOYSA-N 410.993 4.613 0 50 HJAA CCCCc1nc(CN2CCC[C@H](C(=O)Nc3ccc(-c4ccco4)cc3)C2)c[nH]1 12315408 ORMGZOBYMAFDCJ-IBGZPJMESA-N 406.530 4.863 0 50 HJAA COc1cc(OC)c([C@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)cc1OC 25583342 HHZXBQXNQNVPLU-CJFMBICVSA-N 416.477 4.955 0 50 HJAA Cc1ccc(S(=O)(=O)Nc2c(-c3ccccc3)c3ccc(C)cc3[nH]c2=O)cc1 170619425 QYRSSZDMFSZKJR-UHFFFAOYSA-N 404.491 4.613 0 50 HJAA O=C(Nc1ccc(NC2CCOCC2)cc1)C1(c2ccccc2Cl)CCOCC1 170623025 ICCLTZWGFOOJDK-UHFFFAOYSA-N 414.933 4.618 0 50 HJAA Cn1ccnc1SC[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 253499085 CPDBALYNZRPEBV-BQLBNYALSA-N 416.631 4.855 0 50 HJAA biogenic CC(=O)NCCc1ccc([C@H](C)N[C@@H](C)c2ccc(Oc3cccnc3)cc2)cc1 489930817 DXVWMYLDMMECII-OALUTQOASA-N 403.526 4.964 0 50 HJAA COc1ccc(CCn2c(-c3ccc(C)cc3)nc3ccccc3c2=O)cc1OC 784692 KCYJCPHZWMCHDH-UHFFFAOYSA-N 400.478 4.632 0 50 HJAA biogenic CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1 829474 CVTCRUJOUQGFQD-LJQANCHMSA-N 409.511 4.700 0 50 HJAA CCc1ccccc1NC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1 982916 UOBKHFSVDJOZOC-UHFFFAOYSA-N 422.550 4.776 0 50 HJAA O=C(Nc1cccc2ccccc12)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 1103954 SOSTZVMLFYLPBI-OAHLLOKOSA-N 409.283 4.594 0 50 HJAA CCSc1nnc2c(n1)O[C@H](c1cccc(Br)c1)Nc1ccccc1-2 1191160 GSWNAMQNPRWBNV-MRXNPFEDSA-N 415.316 4.916 0 50 HJAA CCOC(=O)c1c(NC(=O)c2ccc(OC(F)F)cc2)sc2c1CC[C@@H](C)C2 2743587 BTSGDHOUMHIVQL-LLVKDONJSA-N 409.454 4.903 0 50 HJAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(OC)cc1OC)Nc1ccccc1-2 2916810 RWHODQOMIHDTKI-HXUWFJFHSA-N 424.526 4.951 0 50 HJAA CC(=O)C[C@H](C)C(=O)N(CC1CCN(CCc2ccccc2C)CC1)C1CCCC1 11816811 ROPMVQBKHOWEOF-NRFANRHFSA-N 412.618 4.636 0 50 HJAA COc1cccc(C[C@]2(CO)CCCN(C(=O)CCCc3ccc(Cl)cc3)C2)c1 12387056 ZGCNMRLKAZHPFQ-XMMPIXPASA-N 415.961 4.515 0 50 HJAA O=C1[C@H]2CCCC[C@H]2C(=O)N1c1ccc(Oc2ccc(Br)cc2)cc1 95393624 CVQCUGIJEZDUSL-HDICACEKSA-N 400.272 4.921 0 50 HJAA O=C1c2ccccc2N[C@@H](c2cnn(-c3ccc(Cl)cc3)c2)N1Cc1cccnc1 139544604 RQUXQFKLHOOCOF-JOCHJYFZSA-N 415.884 4.687 0 50 HJAA O=C(N[C@@H]1CCOc2ccc(F)cc21)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 731587427 TXWRWZKMDWLPJI-GGAORHGYSA-N 417.436 4.534 0 50 HJAA Cc1cc(F)ccc1-c1ccc(CN2CC[C@@H](Cc3nc(C(=O)O)cs3)C2)o1 1875324130 IPPKFSXFOUCPRH-AWEZNQCLSA-N 400.475 4.613 0 50 HJAA CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1 676998 YVFSEYZSPCBMGQ-UHFFFAOYSA-N 414.914 4.808 0 50 HJAA CC[C@H]1CCc2c(sc(NC(=O)[C@@H](CC)Oc3ccccc3)c2C(=O)OC)C1 996943 CJQQMHNLURMGHL-WMLDXEAASA-N 401.528 4.846 0 50 HJAA O=C(NC(=S)Nc1ccc(Br)cc1Cl)c1cc2ccccc2o1 1070676 IYQUEFWPTRYXQH-UHFFFAOYSA-N 409.692 4.976 0 50 HJAA COc1ccc(Oc2coc3cc(OCC(=O)c4ccccc4)ccc3c2=O)cc1 1129115 HSOPNKQYQDWYBY-UHFFFAOYSA-N 402.402 4.856 0 50 HJAA biogenic COc1cc(NC(=O)COc2ccc3ccccc3c2)ccc1NC(=O)c1ccco1 1218272 DMDHDDNFZUQNLM-UHFFFAOYSA-N 416.433 4.711 0 50 HJAA CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccc(C)c(Cl)c1 2849278 KWXBKPGWYRPNAC-UHFFFAOYSA-N 412.946 4.608 0 50 HJAA CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2)cc1 2983682 FQIMSYJJEUYEMF-UHFFFAOYSA-N 407.333 4.755 0 50 HJAA CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O 4179876 RJFSKMAIQNEYCC-LSDHHAIUSA-N 419.474 4.560 0 50 HJAA Cc1ccc(SCc2cc(=O)[nH]c(Nc3nc(C)c4ccc(C)cc4n3)n2)cc1 5045070 YKUSHFGLWXCCAP-UHFFFAOYSA-N 403.511 4.674 0 50 HJAA CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Cc3ccncc3)cc2)cc1 8393330 XDOBTRJVBGBEAS-UHFFFAOYSA-N 419.550 4.978 0 50 HJAA COc1ccc(CCN(CC2CCN(C)CC2)C(=O)c2ccc3ccccc3c2)cc1 11662956 XZFWWLXKSPCYHA-UHFFFAOYSA-N 416.565 4.875 0 50 HJAA Cc1noc(C)c1C(=O)NC[C@H]1Cc2cc(Cl)cc(-c3ccc4[nH]ccc4c3)c2O1 12024646 CDQKVCOPNINTJL-GOSISDBHSA-N 421.884 4.827 0 50 HJAA O=C1CC[C@@H]2CN(Cc3c(F)cccc3F)CC[C@@H]2N1Cc1ccccc1Cl 12199873 JHDWVDFKCMEKLL-IERDGZPVSA-N 404.888 4.631 0 50 HJAA COc1cc(-c2cccc(OC)c2OC)cc2c1OCCN(C[C@@H]1CC=CCC1)C2 12218446 NFLDFAKKRKONEP-GOSISDBHSA-N 409.526 4.930 0 50 HJAA CN(C(=O)c1csc(-c2cccs2)n1)[C@@H]1CCCN(C2Cc3ccccc3C2)C1 12386403 MHWPPPHYFRRGEW-GOSISDBHSA-N 423.607 4.575 0 50 HJAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(C(=O)c2ccsc2)C1 12438608 UYZSARLIKXYUJP-CQSZACIVSA-N 406.935 4.681 0 50 HJAA COc1ccccc1/C=C/CN(CC1CCN(C2CCCC2)CC1)C[C@H]1CCCO1 12715425 UXMCPSAVOMORJS-UPXASZCJSA-N 412.618 4.844 0 50 HJAA COc1cccc(-c2nn(-c3ccccc3)cc2CN(CCO)Cc2cccs2)c1 12747624 UQQJLDXKDXRGLD-UHFFFAOYSA-N 419.550 4.604 0 50 HJAA O=C(c1ccc2nc(Cc3ccccc3F)oc2c1)N(CC1CCC1)C[C@H]1CCCO1 15065407 RYZHVUZGDZVDAS-HXUWFJFHSA-N 422.500 4.979 0 50 HJAA COc1ccc(-c2n[nH]cc2CNCc2csc(Cc3ccccc3)n2)cc1F 19740524 XFBBGVPMCMAPPG-UHFFFAOYSA-N 408.502 4.562 0 50 HJAA Fc1cc(Br)c(I)c(Br)c1Cl 65356419 AYVATNGIOMYVCB-UHFFFAOYSA-N 414.237 4.609 0 50 HJAA CN(C)CCOc1ccc([C@H]2CC[C@H](N(C)C(=O)c3ccc(Cl)cc3)CC2)cc1 241693985 QJMMVSUKOIOEQY-LBZQVFOQSA-N 414.977 5.079 0 50 HJAA Cc1sc(C(=O)Nc2cc(CSCCO)ccn2)cc1-c1ccc(F)cc1 491798014 SVEKOVJYGCOFON-UHFFFAOYSA-N 402.516 4.735 0 50 HJAA O=C(Nc1ccc(O)c2ccccc12)c1cc(N2CCCC2=O)cc(C(F)(F)F)c1 728305589 FQOYVOQDSUTPBD-UHFFFAOYSA-N 414.383 4.943 0 50 HJAA Cc1cccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(OCCN(C)C)cc2)c1 888095699 CHAACKUUBQFRIX-DEOSSOPVSA-N 401.510 4.707 0 50 HJAA O=C(COc1ccccc1C(=O)Nc1ccccc1)NCCc1cccc2ccccc12 2325730287 DSFFGHGNMOLGLH-UHFFFAOYSA-N 424.500 4.830 0 50 HJAA Cc1cc(C)cc([C@H](NC(=O)C[C@@H](c2ccc(Cl)cc2)C(F)(F)F)C(=O)O)c1 2325877608 VQAWWUANGVNTEA-WMZOPIPTSA-N 413.823 4.935 0 50 HJAA COc1ccc(O[C@H]2C(=O)N(c3cccc(Cl)c3)[C@@H]2c2ccc3c(c2)OCO3)cc1 719130 OLSOTXRMIHDESU-FGZHOGPDSA-N 423.852 4.613 0 50 HJAA CC[C@H](Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1ccccc1OC 796586 PEVRGVRHMMZNGI-SFHVURJKSA-N 421.526 4.517 0 50 HJAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3ccccc3)c2C(N)=O)C1 1002408 JMHRCFPGXYSPBY-ZDUSSCGKSA-N 402.585 4.729 0 50 HJAA Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)CCc2ccccc2)cc1 1130862 NPKFLXZNYDILSE-UHFFFAOYSA-N 408.523 4.676 0 50 HJAA CCc1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)o2)cc1 1144672 HRUAXJGNXRBQIA-UHFFFAOYSA-N 418.316 4.792 0 50 HJAA Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cc(C)cc(C)c3)cc2)cc1 1145512 RNEQRLADRHUDLG-UHFFFAOYSA-N 408.523 4.689 0 50 HJAA CCOC(=O)c1c(NC(=O)c2ccc(C(C)(C)C)cc2)sc(C(=O)OC)c1C 1156933 MOEAKXDLSKOSBC-UHFFFAOYSA-N 403.500 4.570 0 50 HJAA Cc1cccc(-c2cccc(NC(=O)[C@@H]3CCCN(C(=O)c4cccc(C)n4)C3)c2)c1 11767815 CFFLSMNOYOEEQP-JOCHJYFZSA-N 413.521 4.856 0 50 HJAA Cc1ccccc1C(=O)Nc1ccnn1C1CCN([C@@H](C)Cc2ccccc2F)CC1 11813933 BXDYFTHUPLXURF-IBGZPJMESA-N 420.532 4.851 0 50 HJAA CC(C)(C)C(=O)Nc1ccnn1C1CCN(Cc2ccccc2-c2ccco2)CC1 12019843 QOOVKOWOBPZTAE-UHFFFAOYSA-N 406.530 4.965 0 50 HJAA COCC1CCN(Cc2cn(-c3ccccc3C)nc2-c2ccc(OC)c(F)c2)CC1 12301854 CFIKZDPFEYWFPG-UHFFFAOYSA-N 423.532 4.854 0 50 HJAA CCN(CC)CCN(CC)C(=O)c1csc2nc(-c3ccccc3Cl)cn12 12302812 MEHUGHOFOCIJOO-UHFFFAOYSA-N 404.967 4.520 0 50 HJAA CN(Cc1cccc(Cl)c1)C(=O)c1coc(COc2cccc3cnccc23)n1 12764003 HMIPGUIRVYGTRW-UHFFFAOYSA-N 407.857 4.727 0 50 HJAA Cc1ccnc(N2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)c1 18148559 AOPQAPDFCNLFSU-UHFFFAOYSA-N 405.502 4.527 0 50 HJAA CC(=O)c1cc(CN2CCC3(CC2)CN(C[C@H](C)c2ccccc2)C(=O)O3)cs1 72481373 GBGZJXCARCEGIS-KRWDZBQOSA-N 412.555 4.541 0 50 HJAA Cc1nn(C)c(C)c1/C=C1\C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1O 147166724 IFDSJTUAVYQLDO-NXTHBRCESA-N 412.618 4.795 0 50 HJAA CN(C(=O)c1csc(-c2cccc(C(F)(F)F)c2)n1)[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C 225409432 KMJFAIBCLOGSOU-IMJJTQAJSA-N 410.461 4.714 0 50 HJAA CCOc1cc(C(=O)O)cc(Br)c1OCc1c(F)cccc1Cl 321391699 YJFZJILTORWDLY-UHFFFAOYSA-N 403.631 4.918 0 50 HJAA COc1ccc(CN(C(=O)/C=C/c2cc(CO)cs2)C2CCCCC2)cc1OC 952977789 RISRHLWJGQKROB-PKNBQFBNSA-N 415.555 4.632 0 50 HJAA NC1(CCNc2ncnc3scc(-c4ccc(Br)cc4)c23)CCC1 1875359013 QSIBBOOJXFYSLJ-UHFFFAOYSA-N 403.349 4.804 0 50 HJAA CCOC1CC(CC(=O)Nc2ccc(NC(=O)CC3CC(OCC)C3)c(C)c2C)C1 2325722323 SSQQMSSCFYPCNM-UHFFFAOYSA-N 416.562 4.591 0 50 HJAA N[C@H]1CCCc2cc(-c3nc(-c4c(Cl)nc5cc(Cl)ccn45)no3)ccc21 2325821802 BMGUQEWVQUHGJR-AWEZNQCLSA-N 400.269 4.694 0 50 HJAA CCCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O[C@H](C)C(=O)OCC 629837 HIPJZLHWUYCMCA-CYBMUJFWSA-N 401.484 4.508 0 50 HJAA CC(C)(c1ccccc1)c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1 706924 DSRRFZHOXDWLCU-UHFFFAOYSA-N 403.478 4.801 0 50 HJAA c1ccc(CCn2c(CSc3nnnn3-c3ccccc3)nc3ccccc32)cc1 1094728 YNUGYZHZRMQHJY-UHFFFAOYSA-N 412.522 4.547 0 50 HJAA COC(=O)c1ccc(Oc2coc3cc(OC(=O)C4CCCCC4)ccc3c2=O)cc1 1135825 OYJQZSATLHZLQK-UHFFFAOYSA-N 422.433 4.858 0 50 HJAA biogenic O=C(Oc1cccc2cccnc12)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1 1138659 VEWUYVAEKVSIEP-UHFFFAOYSA-N 423.877 4.940 0 50 HJAA CCOc1cc(CN(C)CC2CCN(CCc3ccccc3F)CC2)ccc1OC 12074516 TZQAEZIJVUOVMA-UHFFFAOYSA-N 414.565 4.620 0 50 HJAA Cc1ccccc1-c1ncc(CN2CCC[C@@H](N(C)CCc3ccccc3)C2)cn1 20599784 RASOROYACSYFHL-XMMPIXPASA-N 400.570 4.591 0 50 HJAA CCc1cc([C@H]2CCCN2C(=O)c2cc(-c3ccc(Br)cc3)on2)on1 33269922 AJJJHDXPLPSDIN-MRXNPFEDSA-N 416.275 4.632 0 50 HJAA CSc1nnc(CN(C)Cc2cccc(-c3ccccc3C)c2)n1C[C@H]1CCCO1 55226833 IBSNBQIFSCGNTG-OAQYLSRUSA-N 422.598 4.786 0 50 HJAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc3ccccc23)C(=O)N1c1ccccc1 226831605 VXFPKSQCUVGEPQ-CCDWMCETSA-N 420.468 4.891 0 50 HJAA COc1cc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccccc5)coc4c32)ccc1O 253409232 LOEYOYHSBVAUQU-QGZVFWFLSA-N 414.413 4.615 0 50 HJAA biogenic CSc1nc(-c2ccco2)nc(C)c1C(=O)N(C)C1CCN(c2ccccc2)CC1 253421707 GSXOQKMFDPWHFR-UHFFFAOYSA-N 422.554 4.508 0 50 HJAA COC(=O)c1ccc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc1 263584946 CICPNGKCUNEESY-HXUWFJFHSA-N 410.473 4.950 0 50 HJAA biogenic COc1ccc([C@H]2Cn3cnc(-c4nc(-c5ccc(Cl)cc5)no4)c3CO2)cc1 263617749 PKWWEVOEXACIPD-GOSISDBHSA-N 408.845 4.534 0 50 HJAA O=C(NCC(c1ccccc1)c1ccccc1)C(=O)Nc1cc(Cl)cc(Cl)c1 408708287 XGWZDXSTXKEBCU-UHFFFAOYSA-N 413.304 4.880 0 50 HJAA O=C1CC[C@@]2(CCCN(Cc3cccc(OCc4c(F)cccc4Cl)c3)C2)CN1 828256345 ZKWUMQQGSVCPND-QHCPKHFHSA-N 416.924 4.550 0 50 HJAA c1cncc(CN(Cc2ccc3c(c2)OCO3)Cc2ccc([C@H]3CCCCO3)o2)c1 829070310 LORORQVOCKJMRG-OAQYLSRUSA-N 406.482 4.847 0 50 HJAA COc1ccc(-c2cc(NC(=O)c3cc(-c4ccc(F)cc4)ns3)ncn2)cc1 1875355872 DAWKKZZORSTXJU-UHFFFAOYSA-N 406.442 4.667 0 50 HJAA COc1ccc(C(=O)Nc2ccc(N3CCCC3)c(Cl)c2)cc1Br 678774 JZOZZKNMEVKIFJ-UHFFFAOYSA-N 409.711 4.964 0 50 HJAA O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCCc2ccccc21 918113 AGMXTRSWTNLMNZ-UHFFFAOYSA-N 412.371 4.601 0 50 HJAA CCc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1 1153892 MPKKRLWGKVOABU-UHFFFAOYSA-N 400.503 4.923 0 50 HJAA O=C(Nc1nnc(CSCCOc2ccc(Cl)cc2)s1)c1ccccc1F 2845322 HLQDDZOLWPQKGU-UHFFFAOYSA-N 423.922 4.895 0 50 HJAA Cc1ccc2nc(-c3ccncc3)cc(C(=O)N3CCN(C4CCCCC4)CC3)c2c1 2867715 LJIUACNKTBJQSG-UHFFFAOYSA-N 414.553 4.696 0 50 HJAA Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCc2ccccc2F)cc1C 4649024 MIFNLLCQOWFREV-JCMHNJIXSA-N 422.525 4.634 0 50 HJAA Cc1sc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)c(C(N)=O)c1C 5021166 JHQSLCAAHLQJNC-UHFFFAOYSA-N 407.520 4.993 0 50 HJAA O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC[C@H](Nc2ccc3c(c2)OCCO3)C1 11753430 AONUFVILQFSRGJ-KRWDZBQOSA-N 421.419 4.585 0 50 HJAA O=C(CCCc1ccc(Cl)cc1)N1CCOc2ccc(CN3CCCC3)cc2C1 11783023 GUWKZYXPLNIDHC-UHFFFAOYSA-N 412.961 4.680 0 50 HJAA Cc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ccc(F)cc2F)CC1 12576412 QTPBIGMRNHCQFI-UHFFFAOYSA-N 410.468 4.559 0 50 HJAA c1ccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)o2)cc1 20443329 PBPCZHKXUHXHSD-UHFFFAOYSA-N 410.521 4.644 0 50 HJAA COC(=O)c1ccc(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)cc1 45202070 KDXLVOBOQRJJAK-UHFFFAOYSA-N 401.871 4.594 0 50 HJAA COc1ccc(F)c(CN2CCOc3ccc([C@@H](O)Cc4ccccc4)cc3C2)c1 55107884 AAQQEJNOBFFCKJ-DEOSSOPVSA-N 407.485 4.505 0 50 HJAA O=C(Nc1ccc(Oc2ccccc2Cl)cc1)[C@H]1[C@H]2C=C[C@H]([C@H]1C(=O)O)[C@@H]1C[C@@H]21 229869851 VWUDQRBJMAYMFX-NQDKFLQJSA-N 409.869 4.840 0 50 HJAA CC[C@H](C(=O)NCc1ccccc1Cn1cccn1)c1ccc(Br)cc1 1351972828 NLVMYNSGDHJLTC-FQEVSTJZSA-N 412.331 4.504 0 50 HJAA CCCc1ccc(-c2ccc(C(=O)N[C@H]3COC[C@H]3Cc3ccncc3)cc2)cc1 1529133482 LKEGRTGLBGZXHA-RPBOFIJWSA-N 400.522 4.689 0 50 HJAA CCc1n[nH]cc1-c1nc(C[C@@H](C)CC)nn1-c1ccc(Br)cc1OC 2325840065 NRXBNOAFPOQVHU-LBPRGKRZSA-N 418.339 4.580 0 50 HJAA CCCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(Cl)cc3)nc21 877514 DGQKNGMEZGAPQY-UHFFFAOYSA-N 411.918 4.774 0 50 HJAA Cc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccccc4)ccc3O)nc2c1 980446 ACWMGBVREXVVCF-UHFFFAOYSA-N 403.463 4.636 0 50 HJAA CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)[C@@H](CC)c2ccccc2)cc1 987050 OGIQQSCEASIXHW-NRFANRHFSA-N 402.560 4.630 0 50 HJAA CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OC(=O)c1ccco1 1130704 NKZFKULZHOEHDW-UHFFFAOYSA-N 418.401 4.606 0 50 HJAA biogenic CCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1 1179736 LJPHZMLDYGFZTM-UHFFFAOYSA-N 403.507 4.829 0 50 HJAA Cc1ccc(OCC(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)cc1 1185972 VICVFVQQLGWYKP-UHFFFAOYSA-N 417.490 4.695 0 50 HJAA CCOC(=O)c1cnn(-c2nc(-c3ccc(Cl)cc3)cs2)c1C(F)(F)F 1397811 JTYLQNYWSPXULI-UHFFFAOYSA-N 401.797 4.845 0 50 HJAA COc1ccc(C(=O)[C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1 4310008 NOLBAQDITSWYOQ-XUZZJYLKSA-N 402.425 4.587 0 50 HJAA COc1ccc(OC)c([C@H]2CC(c3c(C)cc(C)[nH]c3=O)=NN2c2ccccc2F)c1 4625238 DTMAVMVTXZZTLN-OAQYLSRUSA-N 421.472 4.504 0 50 HJAA O=C1C[C@@H](c2ccc(OCc3ccccc3F)cc2)c2c(c3ccccc3[nH]c2=O)O1 4626130 PBPJCGIGNHOUKR-IBGZPJMESA-N 415.420 4.687 0 50 HJAA Cc1ccc2c(C)c(C(=O)N3CCC[C@](CO)(Cc4ccc(F)cc4F)C3)oc2c1 11662577 VEWBUZDLJNIPOU-DEOSSOPVSA-N 413.464 4.785 0 50 HJAA CCN(C[C@H]1CCCN(CCc2cccc(F)c2)C1)C(=O)c1ccc2[nH]ccc2c1 11769595 ZYQKQIGNJRYHJT-FQEVSTJZSA-N 407.533 4.724 0 50 HJAA COc1ccc(C(=O)N(C)CCCC2CCCC2)cc1OC1CCN(C(C)C)CC1 11818027 NTJUDVWAFJXVSH-UHFFFAOYSA-N 416.606 4.989 0 50 HJAA CCOc1cc(/C=C2\SC(=N)NC2=O)ccc1OC(=O)c1ccc(C(C)(C)C)cc1 16247575 ACKBFBGZWALAIF-UYRXBGFRSA-N 424.522 4.741 0 50 HJAA COC(=O)C[C@H]1c2cccc(F)c2NC(=O)N1c1cc(C(F)(F)F)ccc1OC 136613144 ZOBYBACEALCILX-ZDUSSCGKSA-N 412.339 4.509 0 50 HJAA CCN(CC)CCC[C@H](C)Nc1nc(C)cc(NCCc2c[nH]c3ccccc23)n1 140474677 SUXUDORZKKZLJK-SFHVURJKSA-N 408.594 4.843 0 50 HJAA Cc1csc(N2CCC(C(=O)N[C@H](c3ccc(Cl)cc3)[C@@H]3C[C@H]3C)CC2)n1 242292589 YNMZDHBUEWVQLD-UPRAQXHNSA-N 403.979 4.835 0 50 HJAA CN(Cc1nc(-c2ccc(Cl)cc2)no1)[C@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O 252512414 QHVAINGMAZCHAH-AEFFLSMTSA-N 424.715 4.787 0 50 HJAA CCn1ncc(/C=C2/C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@H]2O)c1C 253534550 VKRFPVDWWWRUGS-NOVAZUQPSA-N 410.602 4.889 0 50 HJAA O=C(Nc1cnn(Cc2ncc(C(F)(F)F)cc2Cl)c1)c1ccc(Cl)cc1 263640102 XREPBGLJTPFOCA-UHFFFAOYSA-N 415.202 4.904 0 50 HJAA Cc1ccc(C(=O)N2CCC(C(=O)N[C@@H](C)c3ccccc3C(F)(F)F)CC2)cc1 827758139 NUGQOCIMZYICJU-INIZCTEOSA-N 418.459 4.743 0 50 HJAA Cc1ccc(C[C@@H](CO)CN[C@H](CC(C)C)c2ccccn2)cc1Br 2325842422 XOFIPPWAPRZECO-WIYYLYMNSA-N 405.380 4.681 0 50 HJAA CCOc1ccc2nc(S[C@H]3CC(=O)N(c4ccc(C)cc4C)C3=O)sc2c1 985102 ZWBSISUIUUZIKQ-SFHVURJKSA-N 412.536 4.736 0 50 HJAA CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)Cc4ccccc4)cc3n2)cc1 1070538 ZXMAXKZASXIVEF-UHFFFAOYSA-N 413.525 4.756 0 50 HJAA COc1ccc(C(=O)CSc2nnc(SCc3ccccc3)s2)cc1OC 1088239 YOJWUGWAUHPVNB-UHFFFAOYSA-N 418.565 4.823 0 50 HJAA Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCC(C)CC4)c3N2)cc1 1214258 OSQDEZPFAWQHQC-MSOLQXFVSA-N 406.452 4.724 0 50 HJAA Cc1nc(NC(=O)c2c(O)nnc(-c3ccccc3)c2-c2ccccc2)sc1C 8844306 QDAVGYRDDMAUES-UHFFFAOYSA-N 402.479 4.842 0 50 HJAA CCN(Cc1ccc(NC(C)=O)cc1)C[C@H]1CCCN(CCc2cccc(F)c2)C1 11843275 FNLXGVMLYWPOKX-HSZRJFAPSA-N 411.565 4.561 0 50 HJAA O=C(CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)NCc1cccc(Cl)c1 11869001 YRHQBWLFMVQEAC-VWLOTQADSA-N 420.940 4.781 0 50 HJAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cccc3cnccc23)CC1 11879756 PPISFHPAVCKACP-UHFFFAOYSA-N 418.537 4.849 0 50 HJAA COC[C@@H]1CCCN(Cc2cn(-c3ccccc3)nc2-c2ccc(OC)cc2F)C1 12056825 AIZXLLSXDOBLRN-GOSISDBHSA-N 409.505 4.545 0 50 HJAA Cc1c(C(=O)N2CCc3ccccc3C2)sc2ncnc(NCc3cccs3)c12 14987336 RRALSNLZTZYZMX-UHFFFAOYSA-N 420.563 4.872 0 50 HJAA O=C(/C=C/c1cccc(F)c1F)N1CCC[C@@H]2CN(Cc3ccsc3)CC[C@H]21 19791238 DKFYJRHWMAJMEG-YKMDAGRBSA-N 402.510 4.553 0 50 HJAA Cc1nn(C)c(Cl)c1CN1CCc2c([nH]c3ccccc23)[C@@H]1c1cccc(O)c1 23337753 OKZIWXPBJYCNCC-QFIPXVFZSA-N 406.917 4.717 0 50 HJAA CN(C)CCOC(=O)C12CC3C[C@@](c4ccccc4)(C1)C[C@@](c1ccccc1)(C3)C2 100460115 JPPILAPXZBCWJA-SYDQXYDYSA-N 403.566 4.951 0 50 HJAA O=C(Nc1ccc(Oc2ccc(C(F)(F)F)cc2)nc1)[C@H]1CSCCS1 170621714 LGVGESJSTCNQKE-CQSZACIVSA-N 400.447 4.680 0 50 HJAA CN(C)Cc1cnc(CN2CC(C)(C)[C@H]2c2nccn2-c2cccc(Cl)c2)s1 952892343 GULKHZANEDBGHM-LJQANCHMSA-N 415.994 4.627 0 50 HJAA O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)N[C@@H]1CCCCC[C@H]1O 2325823012 BNJINADMAYXXBG-FGZHOGPDSA-N 412.480 4.856 0 50 HJAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)N2CCCC2)C1 643919 SYEIERVPFCPBDN-AWEZNQCLSA-N 400.544 4.980 0 50 HJAA Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1Cl 1156526 RBFMVBNMUSLIBE-FNORWQNLSA-N 409.294 4.526 0 50 HJAA O=C(NCc1ccco1)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1Cl 1205142 YNJUYEJATAQHQW-CILZVWTGSA-N 406.869 4.577 0 50 HJAA O[C@H](Cc1ccccc1)c1ccc2c(c1)CN(Cc1cccc3ncccc13)CCO2 11909622 CVGJBIDYAPYSSQ-AREMUKBSSA-N 410.517 4.906 0 50 HJAA Cn1cc(CN2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)c2ccccc21 12306336 IPHCZIJMSOALJU-UHFFFAOYSA-N 407.533 4.626 0 50 HJAA CC(C)c1ccc(CN2CCN(C(=O)Nc3cccc(Br)c3)CC2)cc1 13322779 LRQNXURAMHIYLA-UHFFFAOYSA-N 416.363 4.922 0 50 HJAA O=C(O)[C@H]1CCCN(CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1 13729388 UFHSGXOXBRCZTN-KRWDZBQOSA-N 408.325 4.896 0 50 HJAA O=C1CC[C@@H](NC2CCCCCCC2)CCN1Cc1cc2c(cc1Cl)OCO2 15071755 NFCJJQOJMXRCFM-GOSISDBHSA-N 406.954 4.652 0 50 HJAA CC[C@@H](Oc1nc(Oc2cccc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O 205209984 ZDHMLADHONAIES-LJQANCHMSA-N 414.408 4.520 0 50 HJAA Cc1c(Cl)cccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3cccs3)[C@H]2C1=O 245324890 BSNNENDIYSJYIY-HSALFYBXSA-N 424.909 4.761 0 50 HJAA 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@@H](C(C)=O)[C@@]12C 253612542 VYZPGMGWYUEREY-NCXSSVJISA-N 418.574 4.708 0 50 HJAA C[C@@H]1C[C@H](C(=N)O)c2ccccc2N1S(=O)(=O)Cc1ccc(Cl)cc1Cl 328593259 UFEHLSQUEYDGHZ-ABAIWWIYSA-N 413.326 4.741 0 50 HJAA CC(CNC(=O)N1CCC[C@@H]2[C@H]1[C@H]2C(F)(F)F)(c1ccccc1)c1ccccc1 1875259062 SYIZICVAWQXHNJ-UFYCRDLUSA-N 402.460 4.975 0 50 HJAA CCCCc1oc2ccccc2c1C(=O)N(C)C1CCN(CCc2ccncc2)CC1 2325862818 JQRZCVJSFBNVNF-UHFFFAOYSA-N 419.569 4.950 0 50 HJAA CC(C)(C)c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)c(Br)c1 2848307 JKENKHCRTQICEU-UHFFFAOYSA-N 420.303 4.535 0 50 HJAA Cc1cccc(-n2c([C@H](C)Cn3nc(C)c(Br)c3C)n[nH]c2=S)c1C 6912980 DRWAPUZTNWNCJD-LLVKDONJSA-N 420.380 4.926 0 50 HJAA C[C@@H](C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(F)(F)F 12649448 QITBKIGOBMSJBN-KPZWWZAWSA-N 407.388 4.567 0 50 HJAA O=C(CSc1ccccc1)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1 15066873 ATNDXQUNKUBWNX-UHFFFAOYSA-N 423.500 4.641 0 50 HJAA CCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)cc1 18087853 IKDHOQVBERVWBP-SIQOOTDXSA-N 423.512 4.830 0 50 HJAA Cc1n[nH]c(O)c1[C@@H](c1ccccc1OCc1ccc(Cl)cc1)c1c(O)n[nH]c1C 20103900 SECPBKPILAELHM-UHFFFAOYSA-N 424.888 4.573 0 50 HJAA Cc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(C)o3)N3CCC(C)CC3)no2)cc1 21659868 OAKUPMXFTNYUKM-OAQYLSRUSA-N 407.514 4.754 0 50 HJAA CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)NCCCOC(=O)Nc1ccc(Cl)cc1 22203893 MSUOLNKAMHPFRH-HIFRSBDPSA-N 419.736 4.986 0 50 HJAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC(=O)[C@@]12C 253609837 VCWDOHJFKGOMRJ-JUGBJWRSSA-N 402.575 4.983 0 50 HJAA CCOc1ccc([C@@H]2Cn3nc(-c4nc(-c5ccc(C)cc5)no4)cc3CO2)cc1 263617095 MBAKZDYIIUJYRN-NRFANRHFSA-N 402.454 4.579 0 50 HJAA CC[C@H](NC(=O)C1(c2ccc(S(C)(=O)=O)cc2)CCCCC1)c1cccs1 670444749 YNYHLWKXHMOHAD-SFHVURJKSA-N 405.585 4.621 0 50 HJAA FC(F)(F)Cc1ccc(-c2nccn2C2CCN(Cc3ccncc3)CC2)cc1 1857688236 YKMWXKGYCXDDTR-UHFFFAOYSA-N 400.448 4.887 0 50 HJAA Cc1cc(Br)cc2cc(C(=O)NCc3coc(-c4cccs4)n3)[nH]c12 1875311203 PVKUPNQMBCWBBY-UHFFFAOYSA-N 416.300 4.885 0 50 HJAA COC(=O)c1cc(Cl)c(NC(=O)COc2ccc(C)cc2C(C)(C)C)cc1OC 943594 BHIJBHNQOAOCCZ-UHFFFAOYSA-N 419.905 4.759 0 50 HJAA Cc1ccc(NC2=C(Cl)C(=O)N(c3ccc(Br)cc3)C2=O)c(C)c1 946302 VKRINIFGBBKYMM-UHFFFAOYSA-N 405.679 4.502 0 50 HJAA COC(=O)c1cc(Cl)c(NC(=O)COc2ccc(C(C)C)c(C)c2)cc1OC 946919 IVSAXPPKRWOXCM-UHFFFAOYSA-N 405.878 4.585 0 50 HJAA CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(C)cc4C)cc3n2)cc1 1108677 ZKDMUHJRBSEZAA-UHFFFAOYSA-N 400.482 4.997 0 50 HJAA COc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c1OC 1165566 WALKQMJZIZFXGD-UHFFFAOYSA-N 416.355 4.682 0 50 HJAA CCOC(=O)c1ccc(NC(=O)Nc2ccn(Cc3c(F)cccc3Cl)n2)cc1 2856057 WAKOSHZZYXTEAP-UHFFFAOYSA-N 416.840 4.545 0 50 HJAA O=c1c2cc(Cl)cc(Cl)c2nc(CN2CCCCC2)n1-c1ccccc1F 2860632 QFIZDGGBLCAZAS-UHFFFAOYSA-N 406.288 4.818 0 50 HJAA COc1ccc(C2=NN(C(=O)c3ccccc3)[C@H](c3ccccc3)C2)c(OC(C)=O)c1 5062881 QKZQEYCVXZPQMK-QHCPKHFHSA-N 414.461 4.612 0 50 HJAA COc1ccc(OC)c([C@H]2CC(=O)c3c([nH]c(C(=O)OCc4ccccc4)c3C)C2)c1 6819391 ARZPKLLZKWFHKY-QGZVFWFLSA-N 419.477 4.610 0 50 HJAA Cc1cc(F)ccc1NC(=O)CC[C@H]1CCCN(C(=O)CCc2ccccc2F)C1 12303550 PAEVCKLYAMXNLV-GOSISDBHSA-N 414.496 4.863 0 50 HJAA Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C(C)(C)C)C4)c2c(C)noc2n1 13642260 ATMBGSNAICLXOB-GFCCVEGCSA-N 408.527 4.956 0 50 HJAA COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN(Cc3nccs3)C2)cc1 14974733 OVXHBXGOWUYIGV-GOSISDBHSA-N 407.539 4.669 0 50 HJAA CCOC(=O)c1cn([C@H](c2ncccc2C)C2CC2)cc(Oc2ccccc2)c1=O 55200290 GXBSIUMJDINHRD-QFIPXVFZSA-N 404.466 4.520 0 50 HJAA CC(=O)O[C@H]1C[C@H](OC(C)=O)CC2=CC[C@@H]3[C@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@]21C 253597012 YXLMKYPZOPOZEL-OIBNDVDSSA-N 416.558 4.628 0 50 HJAA Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)N[C@@H]3CCC[C@@H](c4ccccc4)C3)C2)c1 1459860717 XSZINGRVYIGMDO-GIFXNVAJSA-N 418.581 4.998 0 50 HJAA CCc1ccc2nc(NC(=O)Nc3ccc(OCc4nnc(C)n4C)cc3)sc2c1 1875257583 CVOBIAICOMFCEB-UHFFFAOYSA-N 422.514 4.519 0 50 HJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)C2CCCCC2)cc1 658222 NSGSHFJDZOLTCP-UHFFFAOYSA-N 420.962 4.611 0 50 HJAA CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(C(=O)Nc3nccs3)cc2)cc1 891000 SKOBUCLDFKGXSZ-HNNXBMFYSA-N 409.511 4.926 0 50 HJAA CCOc1cc(C(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc(OCC)c1OCC 951829 QXMONTAQRMFSJM-UHFFFAOYSA-N 415.486 4.700 0 50 HJAA CSc1ccc([C@@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3ncnn32)cc1 1059635 YYQLAWVKXQTRJM-GOSISDBHSA-N 411.918 4.581 0 50 HJAA O=C(NC[C@H]1CCCO1)c1ccccc1C(=O)N(c1ccccc1)c1ccccc1 1095035 OSBGASJVUORLSJ-OAQYLSRUSA-N 400.478 4.574 0 50 HJAA Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)c1 1146264 GFXMIINGJSJXTH-UHFFFAOYSA-N 400.887 4.702 0 50 HJAA Cc1ccc(Oc2ccc(NC(=O)[C@H](C)N3C(=O)c4ccccc4C3=O)cc2)cc1C 1147392 VARZOIOLXCKLFW-KRWDZBQOSA-N 414.461 4.719 0 50 HJAA COc1cc(NC(=O)COc2c(C)cc(Cl)cc2Cl)c(OC)cc1Cl 1166069 OTQFPFKCBAZECA-UHFFFAOYSA-N 404.677 4.990 0 50 HJAA CCCOc1ccc(N2C[C@H](C(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)cc1 2861224 PFORNCNAPDMRBX-CYBMUJFWSA-N 407.297 4.774 0 50 HJAA COC(=O)c1c(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)sc(C)c1-c1ccc(C)cc1 3864231 CYGFQQAUVZUPNV-JKSUJKDBSA-N 415.511 4.648 0 50 HJAA CCOc1ccc([C@@H]2CC(c3c(C)cc(C)[nH]c3=O)=NN2c2ccccc2F)cc1 4626023 NDJYLCZZDJHMCF-QFIPXVFZSA-N 405.473 4.885 0 50 HJAA Cc1c(Cl)cccc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 4809406 PSVUHYOALNPQCD-UHFFFAOYSA-N 400.887 4.702 0 50 HJAA CCCN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CC 4969243 GEYPLTZHNJVOSJ-UHFFFAOYSA-N 414.571 4.714 0 50 HJAA COc1ccccc1CCC(=O)N1CCC[C@H](C(=O)c2cccc(OC(C)C)c2)C1 11843592 BJLBJUPXRDTFIU-NRFANRHFSA-N 409.526 4.537 0 50 HJAA COc1cccc(Cc2cc(C(=O)NCC[C@H](c3ccccc3)c3ccco3)on2)c1 12159045 AGWGLCLIJFEZES-JOCHJYFZSA-N 416.477 4.819 0 50 HJAA CSCC[C@H](C)N1CCC(n2nccc2NC(=O)Nc2ccccc2Cl)CC1 12459125 SLOICIAEJPNBRW-HNNXBMFYSA-N 421.998 4.959 0 50 HJAA CC1=C(C(=O)Nc2ccc(C)cc2)[C@H](c2cccc(Cl)c2Cl)NC(=S)N1 18094064 YSVIDPKPWIMCQQ-KRWDZBQOSA-N 406.338 4.733 0 50 HJAA COc1ccc2cc(C(=O)[C@@H]3CCCN(Cc4nc5ccccc5n4C)C3)ccc2c1 20452599 CTARYXNUPHYYTI-OAQYLSRUSA-N 413.521 4.830 0 50 HJAA COc1cccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cccc(OC)c2OC)c1 25782518 SJKKQECZBQOZOQ-PXDATVDWSA-N 416.477 4.955 0 50 HJAA Cc1cccc(-n2ccnc2CN2CCC[C@H](CCC(=O)Nc3ccccc3F)C2)c1 77370111 LKPLFMDSJQEBSZ-HXUWFJFHSA-N 420.532 4.951 0 50 HJAA Cc1cccc(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@H](c4cccs4)[C@H]3C2=O)c1 239302807 FNZHQOGUUKMVSU-VAMGGRTRSA-N 424.909 4.761 0 50 HJAA Cc1ccccc1[C@H](O)CNC(=O)[C@@H]1CCCC[C@H]1c1nc2cc(Cl)ccc2[nH]1 252512114 MRPHHDIJVGXWPB-DBXWQHBBSA-N 411.933 4.648 0 50 HJAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OCc1nc([C@@H]2CCC(=O)N(CC3CCC3)C2)no1 856558462 IPSYTIXQQIVJQW-AFYVEPGGSA-N 403.567 4.553 0 50 HJAA O=C(Nc1ccc(Oc2cccc(F)c2)nc1)N1CCC(n2cc(Cl)cn2)CC1 1325073005 DDQLFALMBGQSKX-UHFFFAOYSA-N 415.856 4.732 0 50 HJAA CC(=O)c1cn([C@H](C)C(=O)N2CCC3(CC2)OCCc2sccc23)c2ccccc12 2356168251 WCDRZSCVXZQHPC-MRXNPFEDSA-N 422.550 4.557 0 50 HJAA O=S(=O)(N[C@@H](c1c[nH]c2ccccc12)C(Cl)(Cl)Cl)c1ccccc1 853676 IAGKXBPVGZSOQX-HNNXBMFYSA-N 403.718 4.558 0 50 HJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)ccc2C)cc1C 1110666 QNGNFTDVRHHWAM-LJQANCHMSA-N 422.550 4.904 0 50 HJAA CCCC(=O)Nc1ccccc1NC(=O)COc1ccc(C)cc1Br 1120948 VOMBFFHUDOIRMF-UHFFFAOYSA-N 405.292 4.514 0 50 HJAA O=C(Nc1ccccc1C(F)(F)F)C1CCN(C(=O)c2ccccc2Cl)CC1 1156910 PGBHYZXWKYGIEP-UHFFFAOYSA-N 410.823 4.850 0 50 HJAA COc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2)c1 1173100 CQORGXYMNLYDIK-UHFFFAOYSA-N 417.490 4.939 0 50 HJAA Cc1c(C(=O)NC[C@@H](C)c2ccccc2)sc2ncnc(NCc3ccco3)c12 12097662 UOIHXHXZFDWNEB-CQSZACIVSA-N 406.511 4.738 0 50 HJAA CSCCC(=O)N1CCC(C(=O)Nc2cccc(-c3cccc(Cl)c3)c2)CC1 15066534 LIKWEVAALFQKLV-UHFFFAOYSA-N 416.974 4.937 0 50 HJAA O=C1[C@H]2[C@@H](C(=O)N1c1cccc(Br)c1)C2(c1ccccc1)c1ccccc1 18205490 ITXRUHROZIWBRP-BGYRXZFFSA-N 418.290 4.555 0 50 HJAA c1ccc(CN2CCC(N3CCN(C4CCC(c5ccccc5)CC4)CC3)CC2)cc1 19361786 CXGRMEFQLNUBOG-UHFFFAOYSA-N 417.641 4.995 0 50 HJAA CCn1nccc1NC(=O)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 20615954 WVAXDKBGSRNKEN-UHFFFAOYSA-N 405.405 4.575 0 50 HJAA CC(C)(C)c1ccc(C(=O)Nc2ccc(Nc3ccc(-n4cccn4)nn3)cc2)cc1 82230644 ZPPDGELHZAEJRU-UHFFFAOYSA-N 412.497 4.956 0 50 HJAA COc1ccc([C@@H]2CCCCCN2C(=O)Cc2ccn(-c3ccc(F)cc3)n2)cc1 170640114 SIGXWLIMRSFKON-QHCPKHFHSA-N 407.489 4.706 0 50 HJAA C[C@H](Sc1nnc(-c2ccccc2Cl)n1C)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 229288088 GBFFUCHKVKZINZ-XJIUQZFPSA-N 406.983 4.557 0 50 HJAA C[C@@H]1C[C@]2(C)Oc3ccccc3[C@H]3OC[C@@]1(COC(=O)NC1CCCCC1)[C@H](C)[C@H]32 239309603 HTEHTVFZNJDZHV-OYTNXUJUSA-N 413.558 5.246 0 50 HJAA biogenic CSc1ccc(-c2noc(-c3cc4n(n3)C[C@@H](c3ccc(F)cc3)OC4)n2)cc1 263618968 WHKIRWRZVPWLBO-IBGZPJMESA-N 408.458 4.733 0 50 HJAA COc1ccc(-c2ccc(C(=O)N3CCC=C(c4cccnc4)C3)c(F)c2)c(F)c1 328591746 DNVHFCGTLDCUHK-UHFFFAOYSA-N 406.432 4.965 0 50 HJAA Cc1cc(C(=O)N2CCC[C@H]([C@@H]3C[C@@H](N)CCO3)C2)sc1-c1cccc(Cl)c1 1775988880 NSXCBMSUGLKKFW-WDSOQIARSA-N 418.990 4.735 0 50 HJAA C[C@@H](CC1CCOCC1)Nc1nc(-c2cnccn2)nc2sc3c(c12)CCCC3 2325725113 JFCXRILYLWBARR-AWEZNQCLSA-N 409.559 4.644 0 50 HJAA C[C@H](Oc1ccc(C(F)(F)F)cc1)C(=O)N(C)c1nc(-c2ccccn2)cs1 2325871738 WXMKDCMKXVGFMM-LBPRGKRZSA-N 407.417 4.654 0 50 HJAA CCN(CC)c1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)c(C)c1 1117415 OVEFLZDNKGIZAC-UHFFFAOYSA-N 420.376 4.731 0 50 HJAA O=S(=O)(c1ccc(-c2ccc(Cl)cc2)cc1)N1CCN(c2ccccc2)CC1 1134858 ZHHWSULDAQXNBX-UHFFFAOYSA-N 412.942 4.518 0 50 HJAA CC[C@H](C)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1 1153241 HNMDQHXVUXLAQG-HOCLYGCPSA-N 415.331 4.954 0 50 HJAA Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2F)cc1 2275194 DFPDFUNQXMIZKG-UHFFFAOYSA-N 408.458 4.622 0 50 HJAA CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccco1 2349331 QOGRRVMALXVXMN-UHFFFAOYSA-N 404.495 4.956 0 50 HJAA O=C1c2ccc(Br)cc2C(=O)N1CNc1ccc(Oc2ccccc2)cc1 2923794 YNQGMOKEPYEVRP-UHFFFAOYSA-N 423.266 4.907 0 50 HJAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(F)c4)ccc3o2)cc1 2979480 YAWGEFSOCNWJQA-UHFFFAOYSA-N 421.453 4.769 0 50 HJAA O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1nc2ccc(F)cc2s1 5064230 XOVWBCXDMZPCHT-UHFFFAOYSA-N 403.548 4.855 0 50 HJAA CCOc1cc(C(=O)Nc2nc3ccc(OC)cc3s2)cc(OCC)c1OCC 9089922 BAGGZAMKJLNHRJ-UHFFFAOYSA-N 416.499 4.753 0 50 HJAA Cc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)C(=O)CCc2ccccc2)n1 11934985 HJMQFJOMPWBTKB-SANMLTNESA-N 423.516 4.547 0 50 HJAA Fc1ccc(-n2cc(CNCc3n[nH]c4c3CCC4)c(-c3ccccc3Cl)n2)cc1 11936697 DVBHLZXAKKVXJQ-UHFFFAOYSA-N 421.907 4.833 0 50 HJAA O=C(CC1CCCC1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@H]1CCCO1 12024591 XBEOVSXJHOJIFH-HSZRJFAPSA-N 416.581 4.626 0 50 HJAA CCCCn1c(CN(C)[C@H](C)c2cccs2)cnc1S(=O)(=O)CC1CCC1 12302776 DAWMVPDLNWOIRV-MRXNPFEDSA-N 409.621 4.512 0 50 HJAA O=C(Nc1ccc(Oc2cccnc2)cc1)[C@@H]1CCCCN1C1Cc2ccccc2C1 12448409 SEEGBRRVDRHTMR-VWLOTQADSA-N 413.521 4.834 0 50 HJAA C[C@@H](CNC(=O)CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1)c1ccccc1 12582658 ZFHVHNPYKPGYMX-HNNXBMFYSA-N 417.431 4.532 0 50 HJAA COc1cccc(CN2CCOc3c(cc(-c4ccccc4OC)cc3OC)C2)c1 14888991 DDXYXFZMYPEUDX-UHFFFAOYSA-N 405.494 4.774 0 50 HJAA Cn1c(SCc2ccccc2)nnc1[C@H]1CCCN(Cc2cc3ccccc3[nH]2)C1 14989905 KSAASYAGMQMISL-FQEVSTJZSA-N 417.582 4.968 0 50 HJAA CCN1CCN(c2c(Cl)cccc2NC(=O)CSc2ccc(Cl)cc2)CC1 16383805 FEBQIEFGGWPOGA-UHFFFAOYSA-N 424.397 4.866 0 50 HJAA COc1ccc(CCN=c2cc(-c3ccccc3)oc3ccc(Cl)cc23)cc1OC 238923834 PJTQTJJCCMETPW-UHFFFAOYSA-N 419.908 5.914 0 50 HJAA O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3C[C@@H]4CCC(=O)c5cccc3c54)ccc21 766597176 ROAGOPRZJMAJNU-UUOWRZLLSA-N 423.468 4.861 0 50 HJAA CC(C)N(CCNS(=O)(=O)c1ccc(Oc2cccc(Cl)c2)cc1)C(C)C 1309016403 PYWYKPXMIXIDDV-UHFFFAOYSA-N 410.967 4.529 0 50 HJAA CCSc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccncc2)cc1 1775964827 GKNPDINIOJYMRT-UHFFFAOYSA-N 414.534 4.976 0 50 HJAA Cc1ccc(-c2nc(NC(=O)c3cc(-c4ccc5c(c4)CCCC5)on3)no2)cc1 1775975044 BXNHUPXWJGDLSW-UHFFFAOYSA-N 400.438 4.831 0 50 HJAA COc1ccc([C@@H]2CCN(C(=O)N[C@@H]3CCc4[nH]c5ccc(Cl)cc5c4C3)C2)cc1 1875310958 HPOHPQQRWYOXMF-SJLPKXTDSA-N 423.944 4.886 0 50 HJAA Cc1ccccc1NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1 854822 IXIIPOUGTRLYSZ-QHCPKHFHSA-N 400.478 4.697 0 50 HJAA CCOC(=O)c1sc(NC(=O)c2c(C)cc(C)cc2C)c(C(=O)OCC)c1C 951627 VXYIULGHSFHRHR-UHFFFAOYSA-N 403.500 4.587 0 50 HJAA CC1(C)C(=O)[C@@](C)(Cc2ccc(Br)cc2)C(=O)O[C@H]1c1ccccc1 1151009 XQFLKNARSCCVNV-LAUBAEHRSA-N 401.300 4.891 0 50 HJAA CCOc1cccc(-c2cc(C(=O)NCCCN(CC)CC)c3ccccc3n2)c1 2789357 UMSJQJNFTMEUFM-UHFFFAOYSA-N 405.542 4.762 0 50 HJAA Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)o2)c1 2986320 QUUZWDSREAJWON-UHFFFAOYSA-N 403.891 4.650 0 50 HJAA CCOc1ccccc1N1CCN(C(=O)CCCOc2ccc(Cl)cc2C)CC1 4151105 XTZUBHMUWDMNHC-UHFFFAOYSA-N 416.949 4.555 0 50 HJAA Cc1cccc2cc(CN(C[C@@H]3CCCO3)C(=O)C3CCCCC3)c(N(C)C)nc12 12023304 PVGFGUQDUJPSII-QFIPXVFZSA-N 409.574 4.697 0 50 HJAA OC[C@]1(Cc2ccc(F)cc2F)CCCN(Cc2cnc(-c3ccccc3)s2)C1 12442654 TXUPETBURFQWHJ-QHCPKHFHSA-N 414.521 4.906 0 50 HJAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3c[nH]c4ccccc34)C2)c(C)c1 12576861 OSDODKDYOVAAGE-GOSISDBHSA-N 419.525 4.756 0 50 HJAA O=C(Nc1ccc2c(c1)CCC2)c1cnn2c1N[C@H](c1ccco1)C[C@H]2C(F)(F)F 13124474 MVMOSZFLDVTONJ-WMZOPIPTSA-N 416.403 4.877 0 50 HJAA aggregator Fc1cccc(Cl)c1[C@@H]1C=C(c2ccc(Br)cc2)Nc2ncnn21 100960460 JASUPOUQOUJFDT-HNNXBMFYSA-N 405.658 4.889 0 50 HJAA Cc1ccc([C@@H](O)Cn2ccn3nc(-c4ccc(C(C)C)cc4)cc3c2=O)c(C)c1 263617667 OYJFBFHIVGYZCI-DEOSSOPVSA-N 401.510 4.637 0 50 HJAA COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CCc1ccc(F)cc1)CC2 302526824 AJRSFHJAFUZLOE-SANMLTNESA-N 419.496 4.950 0 50 HJAA Cc1onc(-c2c(Cl)cccc2Cl)c1CN(C)[C@@H]1C[C@@H]2CC(=O)N(C)C[C@@H]2C1 1704305102 OUCCTLFAPQDGPZ-QLFBSQMISA-N 422.356 4.646 0 50 HJAA COc1ccc([C@H](C)NC(=O)c2ccc3cncc(Br)c3c2)c(OC)c1 1875358798 KHOJIGGUNGIZEG-LBPRGKRZSA-N 415.287 4.506 0 50 HJAA Cc1sc(NC(=O)CCn2cnc3ccccc3c2=O)nc1-c1ccc(Cl)cc1 669365 IFNZAVDBSPAZNQ-UHFFFAOYSA-N 424.913 4.511 0 50 HJAA C[C@H]1CCc2c(sc(NC(=O)CCC(=O)O)c2C(=O)Nc2ccc(Cl)cc2)C1 722402 NDMSQUJTCFTSNS-NSHDSACASA-N 420.918 4.582 0 50 HJAA Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4)cc3O)nc2c1 724626 SRUYBIOGIQGSEP-UHFFFAOYSA-N 403.463 4.636 0 50 HJAA CCc1ccccc1N(CC(=O)Nc1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 1099328 KYYCNWZYGLXFEU-UHFFFAOYSA-N 422.550 4.700 0 50 HJAA CC(C)c1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)cc1 7387925 UGJNLGUATFWONH-UHFFFAOYSA-N 407.558 4.757 0 50 HJAA Cc1c(C(=O)NC[C@@H](C)c2ccccc2)sc2ncnc(NCc3ccccn3)c12 11910379 JMSGCNJMFRSPGF-OAHLLOKOSA-N 417.538 4.540 0 50 HJAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3ccc(C)s3)C2)c(C)c1 11934891 CDVRXVQOSQCBEQ-QGZVFWFLSA-N 400.544 4.645 0 50 HJAA CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2ccc(F)cc2F)CC1 12075716 GFDNHTFUPRUDHH-UHFFFAOYSA-N 415.480 4.773 0 50 HJAA CN(C)CCOc1cccc(CN(Cc2ccccn2)C(=O)c2cccc(Cl)c2)c1 12150432 PKSVTTCPARABAE-UHFFFAOYSA-N 423.944 4.518 0 50 HJAA O=C(c1ccco1)N(Cc1ccc(OCc2cccc(F)c2)cc1)C[C@H]1CCCO1 12333917 FCBAEVRJGODDMF-JOCHJYFZSA-N 409.457 4.819 0 50 HJAA O=C(CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1)NCc1ccsc1 12590986 NNIBYYJUDHWYHL-UHFFFAOYSA-N 403.507 4.638 0 50 HJAA OC[C@H]1CCCN(c2nc3cc(F)ccc3cc2CNC23CC4CC(CC(C4)C2)C3)C1 14882925 PDONXPNCTOWHKC-BALBBAFXSA-N 423.576 4.641 0 50 HJAA O=C(Oc1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1)c1ccc(Cl)cc1Cl 18241020 KRMZSZSUXYGZKO-HOTGVXAUSA-N 418.276 4.892 0 50 HJAA CN1[C@H]2C=C(N(CCc3c[nH]c4ccccc34)C(=O)c3ccc(F)cc3)C[C@H]1CC2 101393846 GGHRAFZJZACSIF-NHCUHLMSSA-N 403.501 4.742 0 50 HJAA CC(C)(NC(=O)c1ccccc1)c1nc(-c2cccnc2Oc2ccccc2)no1 225570308 NOZOQJPGTXSTCH-UHFFFAOYSA-N 400.438 4.589 0 50 HJAA C[C@H](CCc1ccccc1)N[C@H](C)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 239308849 GZWUEIKDXOKGJT-UYHSDACWSA-N 422.056 7.177 0 50 HJAA Cc1ccc2c(ccn2CCNC(=O)c2cc(C)nc3c2cnn3C2CCCC2)c1 888105497 FKTNPLISCCNAFE-UHFFFAOYSA-N 401.514 4.548 0 50 HJAA Cc1ccc(NC(=O)[C@H](Oc2ccccc2)c2ccccc2)cc1O[C@H](C)C(=O)O 1875257449 IMQOEUFTTXEJEQ-VGOFRKELSA-N 405.450 4.606 0 50 HJAA O=C(NCc1ccc(F)c(COC2CCCC2)c1)c1cnc(-c2ccccn2)s1 2325726468 CEOUGCMYHPTVFG-UHFFFAOYSA-N 411.502 4.733 0 50 HJAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc5c(c4)OCO5)c3n2)cc1 815356 KNCGEDIFDNXOOW-UHFFFAOYSA-N 422.391 4.623 0 50 HJAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1ccc(C)cc1 1130970 BYWMQUVTJKCPMY-UHFFFAOYSA-N 416.934 4.666 0 50 HJAA C[C@@](Cc1ccccc1)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2583020 KLBKBAAOPOXFSK-VWLOTQADSA-N 401.462 4.611 0 50 HJAA in-vitro O=C(CCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccc(Br)cc1 4785339 JSGOPSDSSPURFF-UHFFFAOYSA-N 406.667 4.724 0 50 HJAA Cc1cccnc1-c1ccc2c(c1)C[C@@H](CNC(=O)C1(c3ccc(Cl)cc3)CC1)O2 11880591 RFXNMTILSGTLFW-NRFANRHFSA-N 418.924 4.862 0 50 HJAA CCN(CC)C(=O)[C@@H]1CCCN(Cc2nc(-c3ccc4ccccc4c3)oc2C)C1 12004195 NDLQZMOWIZDLMQ-JOCHJYFZSA-N 405.542 4.884 0 50 HJAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2c[nH]c3ccccc23)CC1 14977555 HWGBMOIPYAUAAA-UHFFFAOYSA-N 406.526 4.782 0 50 HJAA c1cc(-c2cscn2)cc(N2CCC(NCCc3nc4ccccc4o3)CC2)c1 20586519 ZJDFBCFQJOBIEH-UHFFFAOYSA-N 404.539 4.752 0 50 HJAA Cc1nn(CC(=O)O)c2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)c12 20604461 VVAQCYSAFWZSRZ-UHFFFAOYSA-N 404.175 4.817 0 50 HJAA Cc1noc(C)c1Cn1ccc(-c2cccc(-c3ccccc3C(=O)N(C)C)c2)n1 20996097 TYEMSPFOPMVQTE-UHFFFAOYSA-N 400.482 4.572 0 50 HJAA Cc1nn2c(nnc3c(=O)n([C@@H]4CCC[C@@H](C)[C@@H]4C)ccc32)c1-c1ccc(F)cc1 40391931 UKBHWVYEBGVLHQ-QWQRMKEZSA-N 405.477 4.551 0 50 HJAA O=C(c1ccco1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1cnc2ccccc2n1 225504814 SQCZRJHQFYTOOH-FQEVSTJZSA-N 402.841 4.868 0 50 HJAA c1ccc2sc(C3CCN(c4nnc(C5CC5)n4C[C@H]4CCCCO4)CC3)nc2c1 253400972 KPMZBQZDOATHEG-GOSISDBHSA-N 423.586 4.718 0 50 HJAA CCCC(=O)c1cn(CC(=O)NC2CCN(c3cccc(C)c3)CC2)c2ccccc12 670473321 SGHOLUSKAUOSHL-UHFFFAOYSA-N 417.553 4.718 0 50 HJAA CCOC(=O)c1c(NC(=O)C2CCC2)sc(C(=O)Nc2ccccc2C)c1C 1115484 CCMIQHZCTOJWES-UHFFFAOYSA-N 400.500 4.533 0 50 HJAA Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)ccc2C)c1 4809310 DUQVAYGZMOMVMU-LJQANCHMSA-N 422.550 4.904 0 50 HJAA Cc1ccc(C(=O)NC[C@@H](C)Oc2cccc(CN(C)Cc3ccsc3)c2)cc1 12097805 CMIJVAXOXAPGBD-LJQANCHMSA-N 408.567 4.886 0 50 HJAA Cc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 20418879 ARWPJEMMQMPEKE-UHFFFAOYSA-N 423.563 4.555 0 50 HJAA Cc1ncc(C(=O)N2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)s1 67724450 ZUQASHYXEPVWCX-UHFFFAOYSA-N 400.887 4.512 0 50 HJAA O=C1C[C@H](Sc2nc3ccccc3s2)C(=O)N1c1ccc(N2CCCCC2)cc1 96446760 URXQNVOQWARIGP-IBGZPJMESA-N 423.563 4.711 0 50 HJAA COc1ccc(C2=C[C@@H](c3ccc(Cl)cc3Cl)n3ncnc3N2)c(OC)c1 100983448 LMQIPPPMGOWYMM-KRWDZBQOSA-N 403.269 4.658 0 50 HJAA CN(Cc1ncc(-c2ccc(F)cc2)o1)[C@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O 252511829 LBOHRAKBQWXCHD-XLIONFOSSA-N 407.272 4.878 0 50 HJAA COc1ccc([C@@H]2Cn3cnc(-c4nc(-c5cccc(Cl)c5)no4)c3CO2)cc1 263617912 QJEWGPIGYBNWNR-SFHVURJKSA-N 408.845 4.534 0 50 HJAA O=C(c1ccc(-n2cnc3ccccc32)nc1)N1CCC(Cc2ccccc2F)CC1 768403132 NQALIAHPMUHVNE-UHFFFAOYSA-N 414.484 4.655 0 50 HJAA C[C@@H](NC(=O)OC(C)(C)C)c1noc([C@@H]2C[C@H]2c2ccc(Br)cc2)n1 2325762734 OVYALEMWLPDDMQ-DDTOSNHZSA-N 408.296 4.689 0 50 HJAA CCSc1nnc2c(n1)O[C@H](c1ccco1)Nc1ccc(Br)cc1-2 795645 RSBXJVOQVLOJOU-CQSZACIVSA-N 405.277 4.509 0 50 HJAA NC(=O)c1c(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)sc2c1CCCC2 1156412 ZNOAONKCRUVYRI-UHFFFAOYSA-N 400.887 4.892 0 50 HJAA CCOC(=O)c1c(NC(=O)CCCOc2ccc(C)cc2C)sc(C(C)=O)c1C 1913997 OSRWYPPBNNQYLG-UHFFFAOYSA-N 417.527 4.850 0 50 HJAA CCCCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(OCc2ccccc2)c1 4189474 FWHWYWWWNIDASB-JOCHJYFZSA-N 408.498 4.627 0 50 HJAA CCN(C[C@@H]1CCCN(CCc2cccc(F)c2)C1)C(=O)c1ccc2[nH]ccc2c1 11769587 ZYQKQIGNJRYHJT-HXUWFJFHSA-N 407.533 4.724 0 50 HJAA CN(C[C@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1ccccc1 12457820 DPVQROISIRWLKZ-LJQANCHMSA-N 404.476 4.732 0 50 HJAA CC(C)Cn1c(CNC(=O)C2CCCCC2)nnc1SCc1ccccc1F 14974433 LANGOIRQRSWZDB-UHFFFAOYSA-N 404.555 4.562 0 50 HJAA C[C@@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)n1nc(C(F)(F)F)c(Br)c1C1CC1 17092893 YANHPWOAIVBODE-GMTAPVOTSA-N 422.289 4.892 0 50 HJAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(Cc2cc4ccccc4[nH]2)C3)n1 55035990 BISZPSWUJXDAAM-UHFFFAOYSA-N 415.493 4.642 0 50 HJAA COc1ccc(-c2ccc(C(=O)N3CCC(CCc4ccccc4)CC3)cn2)cn1 71764823 VNHGNGUUWWQDKN-UHFFFAOYSA-N 401.510 4.637 0 50 HJAA COc1cccc2c1OCC(C(=O)N[C@H](C)c1sc(-c3ccc(F)cc3)nc1C)=C2 170621592 KGHZLOBNMNFKKY-CYBMUJFWSA-N 424.497 4.919 0 50 HJAA Cc1ccc(NC2(C(=O)NC3CCN(C4CCSCC4)CC3)CCCCC2)cc1 1506420703 ASEJMZFRAXUFPX-UHFFFAOYSA-N 415.647 4.586 0 50 HJAA Cc1ncc2c(n1)[C@@]1(CCCN(C(=O)Nc3ccc4c(c3)Cc3ccccc3-4)C1)CC2 2356154341 RILQRWMMZMICLW-SANMLTNESA-N 410.521 4.868 0 50 HJAA CCOC(=O)c1cc(C(=O)c2ccc(OC)cc2OC)n2c1ccc1ccccc12 633139 QZMNVYSSOGWRQG-UHFFFAOYSA-N 403.434 4.517 0 50 HJAA O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(c2cccc(Cl)c2)CC1 1129327 IADQQRPLMLIXIZ-UHFFFAOYSA-N 412.942 4.518 0 50 HJAA COc1ccc(C(=O)N[C@@H](Nc2cc(C)ccc2C)C(Cl)(Cl)Cl)cc1 1232878 AUPCPWAUWFHADS-QGZVFWFLSA-N 401.721 4.850 0 50 HJAA CCOc1cc(CNCCc2ccccc2)ccc1OCC(=O)Nc1ccccc1C 2862338 UVUXTEYJTVQABG-UHFFFAOYSA-N 418.537 4.744 0 50 HJAA Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3C)ccc2C)c1 2885170 IRKCRIWVOYCKFI-UHFFFAOYSA-N 422.550 4.651 0 50 HJAA CC(C)(C)c1ccc(-n2ncc3c2CCC[C@@H]3NC(=O)CCc2ccccn2)cc1 11821053 HUFOAORVFZTIBH-QFIPXVFZSA-N 402.542 4.691 0 50 HJAA CC1(C)[C@H]2CC=C(CCNC(=O)c3cc(COc4c(F)cccc4F)on3)[C@@H]1C2 12057027 DJNXYECNRIBJNL-HOCLYGCPSA-N 402.441 4.644 0 50 HJAA Cc1ccn2c(=O)c(C(=O)Nc3ccc(NCc4ccccc4)c(Cl)c3)cnc2c1 170603687 FAOHPJNMKUCREZ-UHFFFAOYSA-N 418.884 4.521 0 50 HJAA COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)CCn1ccc2cccc(OC)c21 257198805 IVAPOHXRSOQPLF-OAQYLSRUSA-N 417.509 4.724 0 50 HJAA biogenic COc1ccccc1-c1csc([C@H]2CCCN(C(=O)NCc3ccncc3C)C2)n1 447825072 BOZMOFZBUDQXNH-SFHVURJKSA-N 422.554 4.611 0 50 HJAA O=C(NCCOC1CCC1)c1cc(-c2nc3ccccc3s2)nc2ccccc12 743748065 UZKOJOKQKQSQDF-UHFFFAOYSA-N 403.507 4.810 0 50 HJAA COc1cccc([C@@H]2CCCCN2C(=O)c2ccc(Cn3nc(C)cc3C)cc2)c1 824774908 PNXCFQUHYSXGIJ-DEOSSOPVSA-N 403.526 4.924 0 50 HJAA CC(C)c1cc(NC(=O)NCc2ccc(-c3cc[nH]n3)cc2)n(Cc2ccccc2)n1 1875336714 LOSKSQBDVWOWJE-UHFFFAOYSA-N 414.513 4.767 0 50 HJAA Cc1cc(NC(=O)COc2ccc(Cl)cc2)ccc1NC(=O)c1cccs1 921690 ZXBSENFNOAXKGU-UHFFFAOYSA-N 400.887 4.980 0 50 HJAA COc1cc(/C=C/C(=O)Nc2ccc3c(c2)OCO3)ccc1OCc1ccccc1 951272 FVAUYCRIJPUCJC-XYOKQWHBSA-N 403.434 4.655 0 50 HJAA CCOc1ccc(NC(=O)c2ccccc2OCC(=O)c2ccc(OC)cc2)cc1 993439 DGOIDLSSJKBCFA-UHFFFAOYSA-N 405.450 4.608 0 50 HJAA CC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 1162434 CSEQZKFRFIFGOP-UHFFFAOYSA-N 413.882 4.628 0 50 HJAA O=C(COC(=O)c1cc(Br)ccc1O)c1ccc(Cl)c(Cl)c1 1262559 JNSHVFUKOLFYSA-UHFFFAOYSA-N 404.043 4.501 0 50 HJAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccccc1CCc1ccccc1 2881339 HTYHIZYYUAEGQP-UHFFFAOYSA-N 419.477 4.528 0 50 HJAA O=C(N[C@]1(C(=O)O)CCc2ccccc2C1)OCC1c2ccccc2-c2ccccc21 4262340 PRKGWEACQDXDDT-AREMUKBSSA-N 413.473 4.537 0 50 HJAA in-vitro O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)c1ccccc1 4491233 QXQHPCCSNLOHOW-UHFFFAOYSA-N 403.482 4.972 0 50 HJAA COc1ccc(C(=O)[C@H]2CCCN(C(=O)Nc3ccc(SC)cc3)C2)cc1OC 11813405 IZLPRFQBGRRZNH-INIZCTEOSA-N 414.527 4.553 0 50 HJAA CC(=O)c1ccccc1-c1ccc2c(c1)C[C@@H](CNC(=O)c1ccc(F)c(F)c1)O2 12131613 AWBGKAFIDLWPOP-SFHVURJKSA-N 407.416 4.568 0 50 HJAA O=C(CCC(F)(F)F)N1CCC([C@H]2CCN(Cc3ccc(Cl)cc3)C2)CC1 12314820 DTWNCXZPSWFMNJ-KRWDZBQOSA-N 402.888 4.743 0 50 HJAA COc1ccc(CN2CCCC[C@@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)cc1 12387796 HLKLBSYWVLWJNX-XMMPIXPASA-N 417.509 4.876 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCOC(C)(C)C2)cc1F 72474848 NZJQLIDAVVHXHN-UHFFFAOYSA-N 409.505 4.606 0 50 HJAA O=C(Nc1ccc(Oc2ccccc2Cl)cc1)[C@H]1[C@H]2C=C[C@@H]([C@H]3C[C@H]32)[C@H]1C(=O)O 226408416 VWUDQRBJMAYMFX-XYNCURNNSA-N 409.869 4.840 0 50 HJAA CC(C)C[C@@H](NC(=O)CC1(n2cccc2)CCSCC1)c1nc2ccccc2[nH]1 252485494 GWQWXMZFSUBMPR-HXUWFJFHSA-N 410.587 4.880 0 50 HJAA O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc(O)nc2ccccc12 252508088 XCHVFKITEIMQPQ-QFIPXVFZSA-N 408.461 4.531 0 50 HJAA COc1ccc(NC(=O)[C@H](OC(=O)Cc2ccc(Cl)cc2)c2ccccc2)cc1 328592326 QKYBMTADHYYBQX-JOCHJYFZSA-N 409.869 4.814 0 50 HJAA CC(=O)Nc1cccc(CNC(=O)N2CCc3cc(-c4cccc(F)c4)ccc32)c1 465571535 JOJNBUDBGGVJMC-UHFFFAOYSA-N 403.457 4.723 0 50 HJAA NC(=O)CC[C@@H]1CCCN(Cc2ccccc2OCc2c(F)cccc2Cl)C1 952986247 KKOWPSDNFIMCCH-INIZCTEOSA-N 404.913 4.536 0 50 HJAA Cc1cc(N2CCC([C@@H](O)c3ccccn3)CC2)c2ccc(C(F)(F)F)cc2n1 1529152075 OSNLOLLSIJMOCV-OAQYLSRUSA-N 401.432 4.907 0 50 HJAA O=C(O)c1c(N[C@H](CCn2cncn2)c2ccccc2)noc1-c1ccc(Cl)cc1 1704310462 YGBCDOXZOBHBBR-QGZVFWFLSA-N 423.860 4.528 0 50 HJAA O=C(N[C@@H]1CCc2cc(C(=O)O)ccc2C1)OCC1c2ccccc2-c2ccccc21 1857783231 ZVOIAKNWGSQRAB-LJQANCHMSA-N 413.473 4.781 0 50 HJAA C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)NC[C@@H]1C(F)(F)C12CCOCC2 1875352073 SJDZJOVUPTVQIK-UWJYYQICSA-N 414.496 4.646 0 50 HJAA CC[C@@H](C)Oc1ccccc1/C=C/C(=O)Nc1ccc(OCCn2ccnc2)cc1 2325721721 LQHJEDAINPWYRE-BNOPAZPUSA-N 405.498 4.791 0 50 HJAA C[C@@H](NC(=O)c1cc(-c2cccs2)nc2onc(C3CC3)c12)[C@H](O)c1ccccc1 2325736238 PKMHEFOVWSBMBX-ASSNKEHSSA-N 419.506 4.681 0 50 HJAA COc1cc(C(=O)Nc2cccc(-c3cn4ccc(C)cc4n3)c2)cc(OC)c1OC 629531 ZCNAQCKPWWPHDY-UHFFFAOYSA-N 417.465 4.588 0 50 HJAA CCOC(=O)c1c(NC(=O)C2CC2)sc(C(=O)Nc2ccc(C)c(Cl)c2)c1C 863363 NGVKJQIISGUOLK-UHFFFAOYSA-N 420.918 4.796 0 50 HJAA CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(C)c(Cl)c2)CC1 1064237 AATINSAOWMIMSF-UHFFFAOYSA-N 420.340 4.613 0 50 HJAA O=C(c1cn(-c2ccccc2)nc1-c1cccc(Br)c1)N1CCCCC1 1110377 WICIQOSVVJMIHP-UHFFFAOYSA-N 410.315 4.928 0 50 HJAA Cc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)c1 1171410 AITDPMMSJIXNJU-UHFFFAOYSA-N 403.463 4.636 0 50 HJAA CCN(CC)CCn1c(NCc2cccc(Br)c2)nc2ccccc21 1276509 ITLNUHWIMBUKCD-UHFFFAOYSA-N 401.352 4.753 0 50 HJAA Cc1cc2nn(-c3ccccc3)nc2cc1NC(=S)NC(=O)c1ccc(Cl)cc1 1409726 HVDIZCQGUNTRJF-UHFFFAOYSA-N 421.913 4.509 0 50 HJAA O=C1[C@H](Oc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)N1Cc1ccc(Cl)cc1 1446152 LCYBVSBCONNXHF-FGZHOGPDSA-N 407.853 4.600 0 50 HJAA Cc1cccc(NC(=O)c2cc(NC(=O)c3cccs3)ccc2N2CCCCC2)n1 6700672 WKQGKHJLYNKWNV-UHFFFAOYSA-N 420.538 4.946 0 50 HJAA CCCn1cc(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)c(C)n1 12075860 YEZYZGUMBYVXPY-UHFFFAOYSA-N 423.586 4.576 0 50 HJAA C[C@H](OC(=O)[C@@H]1CC=CC[C@H]1C(=O)NCc1ccccc1)C(Cl)=C(Cl)Cl 12380273 JVSIPXAAPBRSQS-NWANDNLSSA-N 416.732 4.702 0 50 HJAA OCC1(CCc2ccccc2)CCN(Cc2cccn2-c2ccc(Cl)cn2)CC1 12612680 UTMYFQNLZMACML-UHFFFAOYSA-N 409.961 4.733 0 50 HJAA O=C(c1cc(COc2cccc3cnccc23)on1)N1CCC[C@H]1c1ccc(F)cc1 12744442 FVLMMMIKDCYFEU-QFIPXVFZSA-N 417.440 4.918 0 50 HJAA COc1cccc(-c2ccc(NC(=O)[C@@H]3CCCN(Cc4nccs4)C3)cc2)c1 12751221 JXWYFCGYXGVDBU-LJQANCHMSA-N 407.539 4.669 0 50 HJAA COc1ccc(-c2nc(CN3CCC[C@@H](OCc4ccccc4)C3)c(C)o2)c(F)c1 12758633 BLLRYKVQKFYDPO-HXUWFJFHSA-N 410.489 4.979 0 50 HJAA CCCN(C(=O)c1cccc(C(F)(F)F)c1)c1nc(C)c(C(=O)OCC)s1 13961271 WXTQSQDMUCXMIW-UHFFFAOYSA-N 400.422 4.704 0 50 HJAA O=C(N[C@H]1CCCc2c1cnn2-c1ccccc1F)c1ccccc1C(F)(F)F 14980081 ICCYJMPULXYONR-KRWDZBQOSA-N 403.379 4.838 0 50 HJAA C[C@@H](CCc1ccccc1)NC(=O)CCCCC(=O)N[C@H](C)CCc1ccccc1 16226169 YNMNRUWMCQZSNC-SZPZYZBQSA-N 408.586 4.822 0 50 HJAA O=c1oc2ccccc2cc1Sc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 263615169 AZKSZAPMIMZBFF-UHFFFAOYSA-N 416.433 4.782 0 50 HJAA O=C(c1ccc(-n2ccc(C(F)(F)F)n2)cc1)N1CC[C@H](c2cccc(F)c2)C1 729447478 VTDDATADGOTMBV-INIZCTEOSA-N 403.379 4.660 0 50 HJAA Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)c1ccc([C@H](C)N2CCCCC2)o1 952971761 FWHDFBMJWGDLNL-SFHVURJKSA-N 409.530 4.623 0 50 HJAA COC[C@@H](c1ccccn1)N(C)Cc1cccc(OCCCCN2CCCCC2)c1 952978044 WRSSPRFGJUSIAF-VWLOTQADSA-N 411.590 4.546 0 50 HJAA Cc1cc(N2CCC([C@H](O)c3ccccn3)CC2)c2ccc(C(F)(F)F)cc2n1 1529152067 OSNLOLLSIJMOCV-NRFANRHFSA-N 401.432 4.907 0 50 HJAA C[C@@H](COc1cccc(F)c1)NC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1 2325729474 UZALHGMJVKRSQH-DZZUKKPASA-N 410.420 4.749 0 50 HJAA CCn1c(=O)c(C)nc2cc(C(=O)Nc3cc4sc(C)nc4cc3Cl)ccc21 2325743052 WGULUEBZOMOCJI-UHFFFAOYSA-N 412.902 4.549 0 50 HJAA CCC[C@H]1[C@H]2C[C@H](CN(c3cc(C)c4cccc(OC)c4n3)C2)[C@@H]2CCCC(=O)N12 2356134228 FLPFBRWIKKYJEP-YHELAOLJSA-N 407.558 4.558 0 50 HJAA O=C(Nc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 671097 ZQHQOOTUKHDZQE-UHFFFAOYSA-N 419.865 4.924 0 50 HJAA Cc1ccccc1O[C@@H]1C(=O)N(c2cccc(Cl)c2)[C@@H]1c1ccc2c(c1)OCO2 717742 MVWUTTNBHFPKSA-YADHBBJMSA-N 407.853 4.913 0 50 HJAA CC1(C)CC(=O)c2sc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)nc2C1 1200565 OUYGWCZMGOSBGH-UHFFFAOYSA-N 404.491 4.782 0 50 HJAA O=C(Nc1nncs1)c1cc(-c2cccc(Br)c2)nc2ccccc12 1200742 UZPUNFHKMWXDPB-UHFFFAOYSA-N 411.284 4.768 0 50 HJAA CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)C(C)C)cc2)cc1 2821972 HKXVLXYTPSWWCQ-UHFFFAOYSA-N 413.543 4.587 0 50 HJAA COc1cc(C(C)=O)ccc1OC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O 4810154 BEPAJRUYZLAOCH-UHFFFAOYSA-N 407.205 4.530 0 50 HJAA COc1ccc(N2C(=O)/C(=C\Nc3ccc(Cl)cc3)c3ccccc3C2=O)cc1 5578723 HZGJBJGFIKUTFK-STZFKDTASA-N 404.853 4.989 0 50 HJAA COc1cc(Cl)c(CN2CCC[C@](CO)(Cc3cccc(Cl)c3)C2)cc1OC 11814201 MGAPEMLRADUNBX-QFIPXVFZSA-N 424.368 4.828 0 50 HJAA CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@@H](CNC(=O)[C@H]2C[C@@H]4C=C[C@H]2C4)C3)c1 15003457 DJFXZRRXARAFKU-PLWAMTLXSA-N 419.496 4.636 0 50 HJAA Cc1nn(Cc2ccccc2Cl)c2nc(-c3cnn(C)c3)cc(C(F)(F)F)c12 20605264 YSYIINMLWRDHJP-UHFFFAOYSA-N 405.811 4.861 0 50 HJAA Cn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc21 20615190 YWGOCXKARDAXFX-UHFFFAOYSA-N 406.216 4.984 0 50 HJAA O=C(O)c1cc(-c2ccc(Br)cc2)nn1-c1ccc(Br)cc1 25781682 BSYMGBBZWYYMBD-UHFFFAOYSA-N 422.076 4.763 0 50 HJAA COc1ccc(CN2CCC[C@@H](c3n[nH]cc3-c3c(F)cccc3F)C2)cc1OC 43041586 KYLMIVWZCQBVGT-MRXNPFEDSA-N 413.468 4.752 0 50 HJAA CC[C@H]1CN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CCO1 72458285 SHKRZCISPGZBOH-QFIPXVFZSA-N 401.510 4.955 0 50 HJAA O=C(CCCN1CC=C(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 96028110 XUZSJKYROCAQJC-UHFFFAOYSA-N 421.921 4.506 0 50 HJAA Cc1cc(C)c(N2C(=O)[C@H]3[C@@H](c4cccs4)N(c4ccccc4)O[C@H]3C2=O)c(C)c1 229979379 GGXVKOKJHJWILE-KSEOMHKRSA-N 418.518 4.724 0 50 HJAA NC(=O)[C@H](NCc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)c1ccc(F)cc1 1875253670 IYGCCKKOKCNYQZ-HXUWFJFHSA-N 418.390 4.953 0 50 HJAA Cc1ccc(C(=O)N[C@@H](CC(=O)N2CCC(n3cccc3)CC2)c2ccccc2)cc1 1875256150 BLQRNERJCLDLEF-DEOSSOPVSA-N 415.537 4.521 0 50 HJAA COc1ccc(C)cc1C[C@H](NC(=O)Nc1nc(C2CCOCC2)cs1)C(C)C 2325728274 QPGWXJFJYQDUJV-SFHVURJKSA-N 417.575 4.743 0 50 HJAA Cn1ccnc1N1CCC(Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)CC1 2325745357 JQTJSCMYSXLXAP-UHFFFAOYSA-N 424.961 4.826 0 50 HJAA COc1ccc(-c2c(C)oc3cc(OC(=O)c4ccco4)ccc3c2=O)cc1OC 1142115 SBHSWAZPXDBQIA-UHFFFAOYSA-N 406.390 4.598 0 50 HJAA biogenic Cc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3C)c2)cc1C 1170017 RJBBJGFUQXEDIM-UHFFFAOYSA-N 417.534 4.991 0 50 HJAA CCCC[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)N1C(=O)c2ccccc2C1=O 2254160 YYLZFRBZPPIIQR-KRWDZBQOSA-N 405.281 4.787 0 50 HJAA Cc1c(OCC(=O)N2CCCCCC2)ccc2c(=O)c(Oc3ccccc3)coc12 2884688 LDDSBZNOOWVHEB-UHFFFAOYSA-N 407.466 4.675 0 50 HJAA Cc1ccc(C)c(OCCn2c(CCNC(=O)C3CCCCC3)nc3ccccc32)c1 6752565 VVOYGIWTYBVGNT-UHFFFAOYSA-N 419.569 4.971 0 50 HJAA aggregator CCCCNC(=O)c1sc2ncnc(NCCc3c[nH]c4ccccc34)c2c1C 11869583 BTNVXRSKGAEESK-UHFFFAOYSA-N 407.543 4.666 0 50 HJAA CCN(Cc1cnn(C)c1)Cc1cn(-c2cccc(C)c2)nc1-c1cccc(F)c1 12076144 GECMJDPEIQMKID-UHFFFAOYSA-N 403.505 4.742 0 50 HJAA Cc1c([C@@H](C)NC(=O)c2cc(C(F)(F)F)ccc2Cl)cnn1-c1ccccn1 12319699 OTYMXMSTZIEAQT-LLVKDONJSA-N 408.811 4.739 0 50 HJAA Cc1noc(C)c1CC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1F 12718341 DDIJTPITXWMXPV-XMMPIXPASA-N 403.457 4.629 0 50 HJAA CC[C@H](C(=O)Nc1ccccc1C(F)(F)F)n1nc(-c2ccc(C)cc2)ccc1=O 20095363 LKJGBPPOGWBTNR-LJQANCHMSA-N 415.415 4.827 0 50 HJAA FC(F)(F)c1cccc(N2CCN(Cc3ccc(Br)s3)CC2)c1 55543945 SSUMNHSOPQTAIG-UHFFFAOYSA-N 405.283 4.852 0 50 HJAA Cn1ccnc1SC[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118916250 UWCHXMLXDXSLPL-GKTZSIRNSA-N 418.647 4.647 0 50 HJAA Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)C5=C[C@@H]43)C[C@@H]2C)c1 252462406 SAOYGWVUOAMNQH-BVXQRAAZSA-N 422.613 4.820 0 50 HJAA biogenic CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(Cl)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 253499888 QQEHDZXXCDSAFE-HAQXLAQNSA-N 406.950 4.544 0 50 HJAA biogenic Cc1cc(Br)cc2cc(C(=O)N[C@H](C)c3cccc(-n4ccnc4)c3)[nH]c12 1875311332 VDYCSPBAKDPLMW-CQSZACIVSA-N 423.314 4.916 0 50 HJAA O=C(O)C/C(=C/c1cccc(O)c1F)c1nc2cc(Br)ccc2s1 2325874676 WTVNFRDSGNKFPV-POHAHGRESA-N 408.248 4.919 0 50 HJAA COc1ccc(CCCC(=O)Nc2ccc(I)cc2)c(C)c1 680885 MZWFBWUOUGTUKF-UHFFFAOYSA-N 409.267 4.570 0 50 HJAA CC(C)(C)Nc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(N2CCCCC2)n1 718807 DNSBXNPXZCPNTQ-UHFFFAOYSA-N 410.444 4.715 0 50 HJAA S=C1NC(c2ccc(Br)cc2)=C[C@H](c2ccc(Br)cc2)N1 820326 MXNDMKVFYSFWSS-CQSZACIVSA-N 424.161 4.772 0 50 HJAA O=C(Nc1sc2c(c1C(=O)NCCc1ccccc1)CCCC2)c1cccs1 1120356 XDVAQOAFGAIOQO-UHFFFAOYSA-N 410.564 4.913 0 50 HJAA CCOC(=O)c1ccc(NC(=O)COc2ccc(C(C)C)cc2Br)cc1 1141352 MBSCRPMUKDKPRF-UHFFFAOYSA-N 420.303 4.767 0 50 HJAA O=C(Nc1ccccc1Br)C1CCN(C(=O)c2ccccc2Cl)CC1 1156927 YDUVUMSMZYRDME-UHFFFAOYSA-N 421.722 4.593 0 50 HJAA COC(=O)Nc1ccc2c(c1)N(C(=O)[C@@H](C)N1CCCCC1)c1ccccc1CC2 5020536 HWCPUNDHQJXCBF-QGZVFWFLSA-N 407.514 4.503 0 50 HJAA Cc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cccc(F)c2F)n1 11665242 HFFPYMAOLPUHEX-QHCPKHFHSA-N 403.432 4.937 0 50 HJAA O=C(CC[C@H]1CCCN(C(=O)c2cccc(Cl)c2)C1)NCc1ccccc1Cl 12456933 XGBXPDFCAMJFCN-MRXNPFEDSA-N 419.352 4.942 0 50 HJAA O=C(O)[C@@H]1[C@H](c2ccccc2)CCN1C(=O)OCC1c2ccccc2-c2ccccc21 14632665 XZINBBVSLWSWBO-UUOWRZLLSA-N 413.473 4.878 0 50 HJAA c1cc(CCN2CCC(CCCC3CCN(CCc4ccncc4)CC3)CC2)ccn1 15781957 WSKZXUNEYKANQZ-UHFFFAOYSA-N 420.645 4.856 0 50 HJAA Cc1cccc(C)c1OCc1nc2c3c4c(sc3ncn2n1)C(C)(C)NC(C)(C)C4 19771522 WVYPPPRDVRUVSZ-UHFFFAOYSA-N 421.570 4.694 0 50 HJAA Cc1cccc2c(C(=O)N3CCN(Cc4ccccc4)CC3)cc(-c3cccnc3)nc12 20418351 IPSMYFMDHNSTHR-UHFFFAOYSA-N 422.532 4.563 0 50 HJAA O=C(c1ccc(-c2cc[nH]n2)cc1)N1CCO[C@@H](c2ccc(Cl)c(Cl)c2)C1 92038548 JXWIRNSFSVBDGQ-LJQANCHMSA-N 402.281 4.597 0 50 HJAA Cn1ccnc1SC[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118919627 UWCHXMLXDXSLPL-YGIPXMDJSA-N 418.647 4.647 0 50 HJAA CCOc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)CN1CCN(c2ccccc2)CC1 169681412 RQONEVZOUKMWKP-FQEVSTJZSA-N 421.585 4.526 0 50 HJAA CCc1ccc(C2=CCN(CC(=O)N[C@H](c3ccccc3)c3nccs3)CC2)cc1 170591532 ONDJYLUBAYKQFF-XMMPIXPASA-N 417.578 4.700 0 50 HJAA C[C@@H]1CN(C(=O)Nc2cccc(-c3ncc4n3CCCC4)c2)C[C@H](c2ccccc2)O1 225679701 VAADSPYFCUMQFI-WZONZLPQSA-N 416.525 4.880 0 50 HJAA CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCc1ccccc1)C(=O)O 226779589 FNXXQNGLPFUMPW-DEOSSOPVSA-N 415.489 4.953 0 50 HJAA O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 239275032 BCPFHFTYCQVWBK-PVFTVIPPSA-N 409.294 4.578 0 50 HJAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](OP(=O)(N5CC5)N5CC5)CC[C@@]43C)[C@H]1CCC2=O 263621534 XSVDHLSLBYJBSG-AKRZJBHZSA-N 418.518 4.643 0 50 HJAA biogenic Cc1ccc(-c2ccc(C(=O)N3CCC(c4nnc5n4CCCCC5)CC3)cc2)o1 825197842 QQKBWBHDOVKHLK-UHFFFAOYSA-N 404.514 4.593 0 50 HJAA Cc1ccc(OCc2occc2C(=O)N2CCC(c3nc(C(C)C)no3)CC2)cc1 952969222 MSCZREDBKNRMJJ-UHFFFAOYSA-N 409.486 4.693 0 50 HJAA O=C(C[C@@H]1CCc2sccc2C1=O)NCc1ccccc1-c1cccc(C(=O)O)c1 2325869487 PUHMGFUGPFLISQ-INIZCTEOSA-N 419.502 4.565 0 50 HJAA O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)c1c[nH]c2ccccc12 816360 OZHAQZZKXJQGMG-UHFFFAOYSA-N 411.490 4.786 0 50 HJAA COc1cc(C=O)cc(I)c1OCc1cccc2ccccc12 1101009 DFNJYYLGDDWTJZ-UHFFFAOYSA-N 418.230 4.845 0 50 HJAA CCOC(=O)c1ccc(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)cc1 1123480 ZVASQWDBDIZZNZ-UHFFFAOYSA-N 413.429 4.889 0 50 HJAA Cc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2ccncc2)cc1 1245157 NMZHWFIKQVHAON-UHFFFAOYSA-N 419.485 4.508 0 50 HJAA O=P(O)(Oc1ccc(Br)cc1)Oc1ccc(Br)cc1 1840498 PYOALRBVGLCADY-UHFFFAOYSA-N 407.982 4.770 0 50 HJAA Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)CNCCO 2083426 HVRKKTTZUPPECF-HSZRJFAPSA-N 414.549 4.535 0 50 HJAA O=S(=O)(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)c1ccc(Cl)cc1 2760241 SDOPUHLXOPNCHR-UHFFFAOYSA-N 416.717 4.692 0 50 HJAA CCCSc1nnc2c(n1)O[C@H](c1ccc(O)c(OCC)c1)Nc1ccccc1-2 2912416 DQIWTQUOODDRTG-LJQANCHMSA-N 410.499 4.648 0 50 HJAA Cc1cnc(SCc2ccccn2)nc1[C@H]1CCCN(C2Cc3ccccc3C2)C1 12023846 BBQSMWCGZGANOS-NRFANRHFSA-N 416.594 4.819 0 50 HJAA CN(CCCc1ccccc1)Cc1nnc(SCc2ccccc2Cl)n1C 12161318 FKZOEZHLOYKTAZ-UHFFFAOYSA-N 400.979 4.825 0 50 HJAA CC(C)C(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccccc2Cl)CC1 12381882 JAHWXQUDFFVEAN-UHFFFAOYSA-N 420.340 4.550 0 50 HJAA COc1ccc(NC(=O)Nc2ccn(Cc3cccc4ccccc34)n2)cc1OC 17082383 WXRYGWCNGDYENW-UHFFFAOYSA-N 402.454 4.746 0 50 HJAA O=C(CC1CCCCC1)N[C@H]1CCCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)C1 169770254 ASRRXVCOJUPFCM-IBGZPJMESA-N 400.954 4.786 0 50 HJAA COc1ccc(C2=NN(C(C)=O)[C@H](c3cc4cccc(OC)c4nc3Cl)C2)cc1 170612608 HHGLLDVBTRIVBO-IBGZPJMESA-N 409.873 4.603 0 50 HJAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@H]3C[C@H]3c3ccccc3)c2C(N)=O)C1 239128687 KQARDHCXFOGAFT-NJAFHUGGSA-N 410.583 5.130 0 50 HJAA COC(=O)c1cc(NC(=O)N[C@@H]2CC3(CCCC3)Oc3ccccc32)c(F)cc1F 483051839 ZVERDBYSNXMVSC-GOSISDBHSA-N 416.424 4.710 0 50 HJAA O=C(N[C@@H]1CC2(CCC2)Oc2ccccc21)N1CCC[C@@H]1C[C@@H](O)c1ccccc1 757823496 FYPAMEXOQHTKAD-CEMLEFRQSA-N 406.526 4.731 0 50 HJAA Cc1ccc(NC(=O)NC[C@@H]2CCCN(C(=O)NCC3C[C@@H](C)C[C@H](C)C3)C2)cc1 1470751217 UHFZNDNUDIVFLN-UFYCRDLUSA-N 414.594 4.610 0 50 HJAA COC(=O)C[C@H](NC(=O)[C@H]1C[C@@]1(C)c1ccccc1)c1cc(Cl)cc(Cl)c1 1875346651 KMQJIYILOKTYGR-LQWHRVPQSA-N 406.309 4.692 0 50 HJAA Fc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2cccs2)N2NC=NC2=N3)cc1 632229 HONMPFMPCHIUPH-SFTDATJTSA-N 402.454 4.691 0 50 HJAA COc1ccc(NC(=O)CSc2nnc(SCc3ccccc3)s2)cc1 634628 PZHSRBLPDDHBQH-UHFFFAOYSA-N 403.554 4.570 0 50 HJAA COC(=O)c1sccc1NC(=O)c1cc(-c2ccncc2)nc2ccc(C)cc12 1073907 GOWUBYPKBKULDT-UHFFFAOYSA-N 403.463 4.706 0 50 HJAA CS(=O)(=O)N(CC(=O)Nc1ccc2ccccc2c1)c1ccc(Cl)cc1Cl 1128066 TVOOLBWDSSHYRW-UHFFFAOYSA-N 423.321 4.551 0 50 HJAA CCOc1ccc(CSc2nc3ccccc3[nH]2)cc1-n1nc2ccccc2n1 1428657 MKLHJSGGBUYXKT-UHFFFAOYSA-N 401.495 4.988 0 50 HJAA O=C(COc1ccccc1)c1cn(CC(=O)N2CCCc3ccccc32)c2ccccc12 2866507 ALUIXHUXZCMTPE-UHFFFAOYSA-N 424.500 4.882 0 50 HJAA O=C(Nc1nnc(Cc2ccc(Cl)cc2)s1)c1cccc(Br)c1 9332719 HULVZFZRANDKAP-UHFFFAOYSA-N 408.708 4.797 0 50 HJAA Cc1nnc(-c2cccc(NC(=O)C3CCN(C[C@@H](C)c4ccccc4)CC3)c2)s1 12373531 ITDTZAMJJCVYID-QGZVFWFLSA-N 420.582 4.968 0 50 HJAA O=C(c1ccc2cc[nH]c2c1)N(Cc1cccnc1)CC1CCN(C2CCCC2)CC1 12431375 IWZXGYHQJFREKB-UHFFFAOYSA-N 416.569 4.860 0 50 HJAA CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2ccc3[nH]ccc3c2)CC1 12468968 LKYVTLVYLYZLIX-UHFFFAOYSA-N 418.537 4.976 0 50 HJAA C[C@@H](CNC(=O)c1ccoc1)Oc1ccc(CN2CCC(c3ccccc3)CC2)cc1 14962953 GDSRUKXTQCOUIO-FQEVSTJZSA-N 418.537 4.857 0 50 HJAA O=C(CC[C@H]1CCCN(C(=O)c2c[nH]c3ccccc23)C1)NCc1ccccc1Cl 14964328 MSCMNBJOCUZFRE-QGZVFWFLSA-N 423.944 4.770 0 50 HJAA Cc1nn(CC(=O)Nc2cccc(Cl)c2)c2nc(C3CC3)cc(C(F)(F)F)c12 20601882 NPJNBQUOJALHSU-UHFFFAOYSA-N 408.811 4.928 0 50 HJAA CCCSc1ccccc1N1CCN(CCc2ccc(OC)c(OC)c2)CC1 96026725 KCVKLVNQPVVDDR-UHFFFAOYSA-N 400.588 4.571 0 50 HJAA CC(C)(C)OC(=O)N1CCC([C@H](CO)n2c(-c3ccccc3)nc3ccccc32)CC1 147246614 APLUSNCKVSWRLA-QFIPXVFZSA-N 421.541 4.884 0 50 HJAA C[S@](=O)Cc1cc(NC(=O)[C@@H]2C[C@@H]2c2c(F)cccc2Cl)ccc1Cl 225408437 DGISDWAOSGVDAQ-YGCGCYASSA-N 400.302 4.753 0 50 HJAA Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)NC[C@@H]1CCCN1C1CCCCC1 225497673 LHACUERKTLIFIV-IBGZPJMESA-N 418.944 4.500 0 50 HJAA CCOc1cc(C)c(Cl)cc1S(=O)(=O)N1CCC(Cc2ccccc2)CC1 225538712 CASFTMNITSLUKL-UHFFFAOYSA-N 407.963 4.691 0 50 HJAA C[C@]12CCC3(C[C@@H]1CC[C@@H]1[C@H]4CCC[C@]4(C)CC(=O)[C@@]12Br)OCCO3 257349052 LDUIALZUIXGSBK-XWKJIACPSA-N 411.380 4.859 0 50 HJAA COc1ccc(NC(=O)C[C@H](c2ccsc2)n2cccc2)cc1-c1nnc(C)o1 263587543 ICEVMDFEOXHGSS-GOSISDBHSA-N 408.483 4.535 0 50 HJAA O=C(Nc1cccc(C(F)(F)F)c1)c1cc2n(n1)C[C@@H](c1ccc(F)cc1)OC2 263619466 YTJORAGQMNAXKM-SFHVURJKSA-N 405.351 4.565 0 50 HJAA CCCC[C@@H]1CN(c2cccc(-c3ccccc3)c2)C(=O)CN1C(=O)c1cc(C)no1 426512134 MMILSTFIQKNJOV-JOCHJYFZSA-N 417.509 4.698 0 50 HJAA Cc1ccc([C@H](NC(=O)CCC(=O)Nc2ccc3c(c2)CCC3)c2ccncc2)cc1 670456229 FBFACIYITFFCGQ-SANMLTNESA-N 413.521 4.503 0 50 HJAA COc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)Nc2ccc3ccccc3c2)cc1 851017 PAOBHGSOEVNEDP-PXLXIMEGSA-N 412.445 4.851 0 50 HJAA Cc1ccc(-c2nnc(N3CCN(C(=O)c4ccccc4)CC3)c3ccccc23)cc1 1114473 TXGXKZZXXYWZPZ-UHFFFAOYSA-N 408.505 4.568 0 50 HJAA COCc1cc([C@@H]2SCC(O)=Nc3c2c(C)nn3-c2ccccc2)ccc1OC 2256103 KFYSRHWBSUJCSP-NRFANRHFSA-N 409.511 4.760 0 50 HJAA CCn1nc(C)c(CN(C)C(=O)c2cc(-c3ccc(Cl)cc3Cl)on2)c1C 2799787 AHRKJHCBGKDMOH-UHFFFAOYSA-N 407.301 4.754 0 50 HJAA O=C(c1nc2sccn2c1CN1CCCC[C@H]1CCc1ccccc1)N1CCCC1 12445072 DOFNBLMYXBHVHS-FQEVSTJZSA-N 422.598 4.619 0 50 HJAA O=C(c1ccc(OC2CCN(Cc3ccc4ccccc4n3)CC2)cc1)N1CCCC1 12448095 PRUQXPKQPQZCKJ-UHFFFAOYSA-N 415.537 4.514 0 50 HJAA O=C(NCCC(c1ccccc1)c1ccccc1)[C@@H]1CCC(=O)N(C2CCCC2)C1 12593790 FMDZTPIETIXVKZ-JOCHJYFZSA-N 404.554 4.506 0 50 HJAA CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@@H](CNC(=O)Cc2ccsc2)C3)c1 14882148 MLKKUSBXMDAQTA-LJQANCHMSA-N 423.509 4.728 0 50 HJAA O=C(c1ccc(OC2CCN(C3C4CC5CC(C4)CC3C5)CC2)cc1)N1CCCC1 14949728 LDHJEGGGHFSLSG-UHFFFAOYSA-N 408.586 4.591 0 50 HJAA O=C(c1cn(Cc2ccc(F)cc2Cl)nn1)N(Cc1ccccc1)CC1CCC1 14964567 MMBPTTDAQHBEPY-UHFFFAOYSA-N 412.896 4.561 0 50 HJAA Cc1ncsc1CCC(=O)N1CCC[C@H](C(=O)c2ccc(C(F)(F)F)cc2)C1 15068657 WGSQONRQCDUXOF-HNNXBMFYSA-N 410.461 4.524 0 50 HJAA CCc1ccccc1NCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18148866 MZCWECSQIUEZLB-XIGIHCPSSA-N 408.501 4.511 0 50 HJAA COCCC(=O)Nc1ccc2c(c1)CN(Cc1ccccc1OC1CCCC1)CC2 23130708 MIMHSIRASQODGQ-UHFFFAOYSA-N 408.542 4.541 0 50 HJAA COc1cc2c(cc1OC)[C@@H](NC(=O)c1nc(C)sc1-c1ccc(F)cc1)CC2 888103923 LFRDMGQQAJDQCQ-KRWDZBQOSA-N 412.486 4.692 0 50 HJAA COc1cccc(OC[C@@H]2CCCN(C(=O)c3ccc(-c4ccccc4)n3C)C2)c1 1506406264 ZMHUZHKZXRHHAV-LJQANCHMSA-N 404.510 4.632 0 50 HJAA CCOC(=O)c1c(NC(=O)COc2c(C)cccc2C)sc2c1CC[C@@H](C)C2 643675 PDZAQIXDXXBLFA-CYBMUJFWSA-N 401.528 4.684 0 50 HJAA COC(=O)c1cc(Cl)c(NC(=O)C(c2ccccc2)c2ccccc2)cc1OC 943577 LKRMCJMBTBVRJC-UHFFFAOYSA-N 409.869 4.906 0 50 HJAA Cc1cc(Br)cc(C)c1NC(=S)NC(=O)c1cccc(OC(C)C)c1 1173558 AAIZJBCESZBUDA-UHFFFAOYSA-N 421.360 4.980 0 50 HJAA CCOc1ccc(NC(=O)c2sc(=S)n(-c3ccc(OCC)cc3)c2N)cc1 1480023 ZGNUIXLCXKMSKZ-UHFFFAOYSA-N 415.540 4.900 0 50 HJAA CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)cc(C)c2cc1Cl 1787962 YGGFYRCZFMDULE-ADLMAVQZSA-N 423.893 4.600 0 50 HJAA COc1ccccc1NC(=O)c1c(NC(=O)c2ccncc2)sc2c1CCCCC2 3100268 MOUBJGAZFITVGJ-UHFFFAOYSA-N 421.522 4.925 0 50 HJAA COc1ccc(OC)c([C@@H]2CC(=O)c3c([nH]c(C(=O)O[C@@H]4CCC[C@@H]4C)c3C)C2)c1 4134277 KBFNCLYMPJJHTQ-ZQGRQUNCSA-N 411.498 4.598 0 50 HJAA CCN(CC)[C@@H]1c2cccc3cccc(c23)[C@@H]1NS(=O)(=O)c1ccc(Cl)cc1 4701001 XQJAEIMAOFEDKS-FCHUYYIVSA-N 414.958 4.909 0 50 HJAA Cc1ccc2nc(C)cc(C(=O)N3CCC[C@@](CO)(Cc4ccccc4C)C3)c2c1 12194737 YATZTWOWFFCOKR-AREMUKBSSA-N 402.538 4.617 0 50 HJAA O=C(NC[C@@H]1Cc2cc(-c3ccccn3)cc(F)c2O1)C1(c2ccc(Cl)cc2)CC1 12570757 BVBZWDFQCQFETE-IBGZPJMESA-N 422.887 4.693 0 50 HJAA O=C(NC[C@H]1Cc2cc(-c3ccccn3)cc(F)c2O1)C1(c2ccc(Cl)cc2)CC1 12570763 BVBZWDFQCQFETE-LJQANCHMSA-N 422.887 4.693 0 50 HJAA O=C(CCC1CCN(C(=O)c2cccs2)CC1)N1CCC(Cc2ccccc2)CC1 12713890 VWCSOEUVNIKJEI-UHFFFAOYSA-N 424.610 4.862 0 50 HJAA COc1ccc(NC(=O)CCC2CCN([C@@H]3CCc4ccccc4C3)CC2)c(OC)c1 15065633 VSHPNLNGLHGVKU-JOCHJYFZSA-N 422.569 4.692 0 50 HJAA Cc1ccc(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c(Br)c1 15941431 PJRMIUIWJGYCPW-UHFFFAOYSA-N 407.289 4.522 0 50 HJAA CCc1c(C)sc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c1C(=O)NC1CCCCC1 17092394 DUDOEVGSSAZMIO-IRXDYDNUSA-N 420.575 4.511 0 50 HJAA COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(Cc1cccc(C)n1)CC2 20783342 XXEFNMFUNNVUGL-UHFFFAOYSA-N 415.537 4.528 0 50 HJAA O=C(O)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)OCC1c2ccccc2-c2ccccc21 33369278 YABZSVAQRSIEAZ-KOSHJBKYSA-N 413.473 4.878 0 50 HJAA in-vitro CC(=O)c1cccc(CN2CCC[C@@H](C(=O)Nc3ccc(-c4cscn4)cc3)C2)c1 77345039 HDDMQCPAMIDLTR-OAQYLSRUSA-N 419.550 4.863 0 50 HJAA Cc1ccc(C(=O)C(=O)Nc2ccc(Cl)cc2C(=O)N2[C@H](C)CCC[C@H]2C)cc1 170616613 KNYUNGBAFRGPTP-HZPDHXFCSA-N 412.917 4.873 0 50 HJAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C 257357016 LOJPGRHPJBGMMF-IOKYFDIFSA-N 404.591 4.775 0 50 HJAA CSc1ccc2cc(CNCc3ccc4c(c3)OCO4)c(N3CCCC3)nc2c1 299785818 OFMCBZBTDCJSHE-UHFFFAOYSA-N 407.539 4.575 0 50 HJAA CCCC[C@@H](NCc1ccc(OCCn2ccnc2)c(OCC)c1)c1cccnc1 952981847 UEZAXBZXNNSGNS-JOCHJYFZSA-N 408.546 4.777 0 50 HJAA Cc1cc(Br)cc2cc(C(=O)N[C@@H](C)c3cccc(-n4ccnc4)c3)[nH]c12 1875311331 VDYCSPBAKDPLMW-AWEZNQCLSA-N 423.314 4.916 0 50 HJAA COC[C@H](C)n1nc(-c2ccc(F)c(Cl)c2)nc1CSCc1ccncc1 1875348316 MWODJMAVCJFLMF-ZDUSSCGKSA-N 406.914 4.773 0 50 HJAA CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(Cl)cc2Cl)NC(=S)N1 862781 LNQWFMCSCYHTPX-QGZVFWFLSA-N 406.338 4.733 0 50 HJAA COc1cc(/C=C/C(=O)NC(c2ccccc2)c2ccccc2)cc(OC)c1OC 947774 HEZDVPPPMDUKFM-CCEZHUSRSA-N 403.478 4.631 0 50 HJAA Cc1cc(-c2ccccc2)n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)n1 1834472 IXQZJUKDDPCEGT-UHFFFAOYSA-N 406.463 4.887 0 50 HJAA Cc1cc(Cl)ccc1OCCCC(=O)N1CCN(c2cccc(C)c2C)CC1 2734194 OKSSZAQVFYKOLC-UHFFFAOYSA-N 400.950 4.773 0 50 HJAA CCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cccc(Cl)c1C 2837630 NDRKMZOISLKQHT-UHFFFAOYSA-N 414.962 4.972 0 50 HJAA COc1ccc(N[C@H]2CCCN(C(=O)c3cccc4c(C)c(C)[nH]c34)C2)cc1OC 11665319 RNWABHNNZFCURA-SFHVURJKSA-N 407.514 4.519 0 50 HJAA O=C(NCc1ccccc1C(F)(F)F)[C@@H]1CC12CCN(C[C@H]1CC=CCC1)CC2 11908943 WBGUEYUFNMZGOH-PXNSSMCTSA-N 406.492 4.780 0 50 HJAA CC(C)Cc1cc(C(=O)N(C)CC2CCN(CCc3ccc(Cl)cc3)CC2)no1 12373158 IXZOPDIDVRJAPV-UHFFFAOYSA-N 417.981 4.553 0 50 HJAA COC(=O)C1CCN(Cc2nc(-c3cccc(Oc4ccccc4)c3)oc2C)CC1 12581629 DISQTYYOHQFWJE-UHFFFAOYSA-N 406.482 4.827 0 50 HJAA CN(C[C@@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)C1CCCCC1 14978597 RICOZIVKAWUCGL-IBGZPJMESA-N 410.524 4.999 0 50 HJAA CC(C)(C)OC(=O)N1CC[C@H](CN2CCC(c3nc4cc(Cl)ccc4o3)CC2)C1 225410620 SQZNTIHWFIDUCX-OAHLLOKOSA-N 419.953 4.918 0 50 HJAA O=C(C[C@@H](Cn1cccc1)c1ccc(Cl)cc1)Nc1cccc(-c2nc[nH]n2)c1 253404307 HTMCTACINLYDJY-SFHVURJKSA-N 405.889 4.739 0 50 HJAA CC(C)Oc1ccc(CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)cc1 409414225 IOQPCQANVGGJLB-CFFRGQMRSA-N 422.613 4.828 0 50 HJAA biogenic O=C(N[C@H]1CCCc2nc(O)ccc21)c1cccn1-c1c(Cl)cccc1Cl 466986152 UHLLWSRKOSJJGH-INIZCTEOSA-N 402.281 4.692 0 50 HJAA Cc1noc(C2CN(C(=O)c3cc(-c4cccc5ccccc45)nc4ccccc34)C2)n1 765925146 AGTIFNLIOQWZFI-UHFFFAOYSA-N 420.472 4.986 0 50 HJAA COc1cc(CNc2ccccc2Cl)cc(I)c1OC 1110540 WTZMPPPBZHQCFI-UHFFFAOYSA-N 403.647 4.574 0 50 HJAA O=C(CSc1ccc(Cl)cc1)Nc1cccc(I)c1 1136738 PDHIBWUDWODQLO-UHFFFAOYSA-N 403.672 4.675 0 50 HJAA CCOC(=O)C(Cc1ccc(Cl)cc1)(Cc1ccc(Cl)cc1)C(=O)OCC 1649118 RBCQASOZEMIVSP-UHFFFAOYSA-N 409.309 4.891 0 50 HJAA CCCOc1ccc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc1OC 2850028 CKIBINUJQPXCRN-WJDWOHSUSA-N 416.271 4.591 0 50 HJAA CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCC)cc2)c1 4089800 IIXQGJCPTKRURD-UHFFFAOYSA-N 413.543 4.731 0 50 HJAA CN(Cc1cccc(Cl)c1)C(=O)c1coc(COc2ccc3ncccc3c2)n1 12434551 GOMIMRUNPYRITI-UHFFFAOYSA-N 407.857 4.727 0 50 HJAA CN(C)c1cccc(-c2nnc(SCc3csc(-c4ccccc4)n3)n2C)c1 17087779 CCLYAYBPDOOIMR-UHFFFAOYSA-N 407.568 4.964 0 50 HJAA C[C@@H](CC(=O)O)CC(=O)Nc1sc2c(c1C(=O)NC1CCCCC1)CCCCC2 17092399 XMZPCPLLZQAJEA-CQSZACIVSA-N 420.575 4.519 0 50 HJAA CCC[C@@H](C)n1[nH]c(=O)c2c1N=C(O)CS[C@H]2c1ccc(Br)cc1 18187829 LITJDAMZUQFAPD-BMIGLBTASA-N 410.337 4.724 0 50 HJAA CSc1ccccc1NC(=O)N1CCC(CO)(Cc2ccccc2Cl)CC1 20661443 XHGPKVDQTSJRSE-UHFFFAOYSA-N 404.963 4.911 0 50 HJAA COc1ccc(C2=NN(C(=O)CCC(=O)O)[C@H](c3cccc(Cl)c3Cl)C2)cc1 225848482 NRIVHJNMNFNXES-KRWDZBQOSA-N 421.280 4.545 0 50 HJAA Cc1cccc(C(=O)Nc2ccc3[nH]nc(NC(=O)c4cccc(C)c4F)c3c2)c1F 498612558 CVXRZNYLJWWEHW-UHFFFAOYSA-N 420.419 4.963 0 50 HJAA O=C(Nc1ccc(-c2nnc3n2CCCCCC3)cc1)C1=NO[C@H](c2ccccc2)C1 919696744 UVOMXSWCIWDEMS-NRFANRHFSA-N 415.497 4.518 0 50 HJAA COc1ccc([C@@H](C)NC(=O)Nc2ccc(OCC3CC3)cc2F)c(C)c1OC 1875257696 SMHQXAZUWNAIIH-CQSZACIVSA-N 402.466 4.823 0 50 HJAA O=C(Nc1ccc(OCCn2ccnc2)cc1)c1ccc(COc2ccc(F)cc2)o1 2325723682 SUGIPJRRQBSRPZ-UHFFFAOYSA-N 421.428 4.526 0 50 HJAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)c1c[nH]c2ccccc12 756896 WWLLKYHMRQRFPW-UHFFFAOYSA-N 411.490 4.786 0 50 HJAA O=C(CSc1nccc(-c2cccs2)n1)Nc1ccc(OC(F)(F)F)cc1 1032577 SCRJFIVBEVCUDH-UHFFFAOYSA-N 411.430 4.835 0 50 HJAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1sc2ccccc2c1Cl 1055616 RHFSHMYCXYWIBT-UHFFFAOYSA-N 405.859 4.611 0 50 HJAA CCOC(=O)c1c(C)n(C)c2cc(Br)c(C(=O)Oc3ccccc3)cc12 1225149 DMNVSRKHQUKGIE-UHFFFAOYSA-N 416.271 4.645 0 50 HJAA Cc1ccc(C(=O)COC(=O)[C@H](CC(=O)c2ccccc2)Nc2ccc(F)cc2)cc1 2819313 ZXXRRDXXHFOFNJ-QFIPXVFZSA-N 419.452 4.614 0 50 HJAA O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(C(=O)c2ccccc2Cl)CC1 2835324 CBNBMLONRQBFSM-UHFFFAOYSA-N 410.823 4.850 0 50 HJAA CCCCOc1ccc(OCCN2C(=O)c3ccccc3[C@@]2(O)c2ccccc2)cc1 2876954 SKBBQRXDRZZUJO-SANMLTNESA-N 417.505 4.594 0 50 HJAA Cc1nc(NC(=O)c2ccc(-c3ccccc3)cc2)ccc1I 2890242 HZJFCVKOZOCDGT-UHFFFAOYSA-N 414.246 4.914 0 50 HJAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(C2Cc3ccccc3C2)C1 12072857 GVNJPQDBLQHYRI-QGZVFWFLSA-N 412.961 4.947 0 50 HJAA Cc1ccc(CNc2nc(C)c(-c3ccn(C[C@H]4COc5ccccc5O4)n3)s2)o1 12217869 AMONEINTSHCWDX-KRWDZBQOSA-N 422.510 4.669 0 50 HJAA O=C(CCC1CCN(Cc2c[nH]nc2-c2ccccc2)CC1)NCc1ccc(F)cc1 12299041 UCBIFOZETLLKJI-UHFFFAOYSA-N 420.532 4.524 0 50 HJAA C/C(=C\c1ccccc1)CN1CC[C@H]2[C@H](CCC(=O)N2CCc2ccccc2F)C1 12450708 OFVHCTWPVXPVRJ-DCRJLOPRSA-N 406.545 4.785 0 50 HJAA CCN(C[C@@H]1CCCN(CCc2cccc(F)c2)C1)C(=O)c1ccc(CSC)o1 15078746 QMIAAPDWLMNCGA-LJQANCHMSA-N 418.578 4.699 0 50 HJAA CCCN(CCC)S(=O)(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)ccc1Cl 25762006 VVKIIULKTMCUSB-MRXNPFEDSA-N 422.978 4.642 0 50 HJAA C[C@H](c1ccccc1)c1cc([C@H](C)c2ccccc2)c(O)c([C@H](C)c2ccccc2)c1 238808811 BYLSIPUARIZAHZ-DNVJHFABSA-N 406.569 7.848 0 50 HJAA Cc1noc(C)c1CCCNc1nc(-c2cccnc2)nc2sc3c(c12)CCC3 1875335021 PHDCIQRNXNUMDS-UHFFFAOYSA-N 405.527 4.892 0 50 HJAA Cn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccccc1Cl 1049302 JWYMKBJRJCRNOC-UHFFFAOYSA-N 411.289 4.659 0 50 HJAA O=C(Cc1cccc2ccccc12)NC(=S)Nc1ccc(N2CCCCC2)cc1 1126159 COOVRLWHPNYOCH-UHFFFAOYSA-N 403.551 4.886 0 50 HJAA CC(C)C[C@@H](C(=O)Oc1ccccc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 1176062 LWURCYXKERKHDE-KRWDZBQOSA-N 406.265 4.610 0 50 HJAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)Cc4ccccc4)ccc3o2)cc1 1179660 WURFNOHTPMOKEU-UHFFFAOYSA-N 417.490 4.559 0 50 HJAA aggregator O=C(CSc1nc2ccccc2n1-c1ccccc1)Nc1ccc2c(c1)OCCO2 1182499 DKHGYOLFMHBYKV-UHFFFAOYSA-N 417.490 4.528 0 50 HJAA CCc1cc(C(=O)NC[C@H]2CCC[C@H](CNC(=O)c3csc(CC)c3)C2)cs1 1457175 ONULHSRVKMKOGU-HOTGVXAUSA-N 418.628 4.901 0 50 HJAA CCCCN(Cc1ccccc1)C(=O)C1CCN(Cc2ccc(O)c(OCC)c2)CC1 4616455 MVLQJAFJVXEFDX-UHFFFAOYSA-N 424.585 4.832 0 50 HJAA C[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(I)cc1 5028111 JNZNQTNGBBVPLY-XUXNNNHQSA-N 409.311 4.685 0 50 HJAA COC[C@H](C)Oc1cccc(CN(Cc2ccncc2)C(=O)c2sccc2C)c1 12163196 UGUDGOFHKZYZAL-SFHVURJKSA-N 410.539 4.708 0 50 HJAA COc1ccc(CN(C)C(=O)c2cc(C[C@@H](C)c3ccccc3)no2)c2cccnc12 12278766 OZUWBWCGFUGLHB-QGZVFWFLSA-N 415.493 4.850 0 50 HJAA COc1ccc(CCNC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1OC 13320423 JJTLGDOYQXNHJE-UHFFFAOYSA-N 402.800 4.740 0 50 HJAA O=C1N/C(=C/c2ccc(-c3cccc(Br)c3)o2)C(=O)N1c1ccccc1 14009467 SHZNVVCFMVEGIY-SFQUDFHCSA-N 409.239 4.806 0 50 HJAA CC(C)(C)c1ccc(OC(=O)c2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)cc1 95483122 BBMCBJUYOXPAOJ-OYRHEFFESA-N 405.494 4.883 0 50 HJAA Cn1c(-c2ccc(F)cc2)c([C@H]2c3ccccc3C(=O)N2CCO)c2ccccc21 334163177 NHXQRBOPKQXJRN-XMMPIXPASA-N 400.453 4.522 0 50 HJAA O=C(NCCc1ccccc1)c1ccc(NCc2cc(-n3ccnc3)cs2)cc1 446890655 NLCSRFNIZJGTBY-UHFFFAOYSA-N 402.523 4.518 0 50 HJAA O=C(c1cc(-c2ccncc2)nc2ccc(Br)cc12)N1CC(C2CCC2)C1 1875256607 SLBPDSRNEGJZEG-UHFFFAOYSA-N 422.326 4.931 0 50 HJAA Cc1cccc(OCC(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)cc2)c1 1186317 VBGSJXXRYWIJCL-UHFFFAOYSA-N 417.490 4.695 0 50 HJAA CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2oc3ccccc3c2C)c1 2221194 JGMAELOIYOYVNA-UHFFFAOYSA-N 409.511 4.997 0 50 HJAA C[C@H](CC(F)(F)F)N1CCC(Oc2cccc(C(=O)NCc3ccccc3)c2)CC1 11753669 MJMMOLQVEVYWLQ-QGZVFWFLSA-N 420.475 4.801 0 50 HJAA COc1ccccc1-c1cc2c(c(OC)c1)OCCN(C(=O)c1ccc(C)s1)C2 11814159 TUHOIDROMSCGIA-UHFFFAOYSA-N 409.507 4.776 0 50 HJAA COc1cc(CN(C)CC2CCN(CCc3ccc(F)cc3)CC2)cc(Cl)c1O 11817313 HUNOXXMKEDPHNR-UHFFFAOYSA-N 420.956 4.580 0 50 HJAA Cc1ccc(C(=O)N(Cc2cc3cccc(C)c3nc2N(C)C)C[C@@H]2CCCO2)cc1 11996227 UMEKKCSGGMUFTC-QHCPKHFHSA-N 417.553 4.739 0 50 HJAA CCOC(=O)C[C@H]1CCCCN1Cc1nc(-c2ccc(OC)c(C)c2C)oc1C 12057716 MVGJRAKFKLFDAC-GOSISDBHSA-N 400.519 4.583 0 50 HJAA COc1cccc(C[C@@]2(CO)CCCN(C(=O)Nc3cccc(C(F)(F)F)c3)C2)c1 12298282 ARRCACVHCZOXHM-NRFANRHFSA-N 422.447 4.563 0 50 HJAA CCOC(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)Nc2cccc(SC)c2)C1 12386334 CGEDWYPQOBJNGZ-HSZRJFAPSA-N 412.555 4.828 0 50 HJAA Fc1ccccc1[C@H]1C2=C(N=C3N=CNN31)c1ccccc1O[C@H]2c1cccs1 25783658 RFEFCBMGQFGPPN-SFTDATJTSA-N 402.454 4.691 0 50 HJAA O=C(O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 102187890 QWAQYPGQLGNARW-MISXLKTNSA-N 411.310 4.802 0 50 HJAA Cc1ccc([C@@H]2Cn3nnc(-c4nc(-c5cccc(Cl)c5)no4)c3CO2)c(C)c1 169758517 YXKBABRZOIYZBT-SFHVURJKSA-N 407.861 4.537 0 50 HJAA Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1-c1nc(N)ncc1Br 221589835 OSMZOQATZKBYDG-UHFFFAOYSA-N 415.238 4.939 0 50 HJAA COCO[C@H]1[C@H]2CC[C@@](/C=C/Oc3ccc(OC)cc3)(C2(C)C)[C@]1(O)OC(C)(C)C 257357704 PMUPNJIBYNPLKA-NQMIJYBQSA-N 420.546 4.517 0 50 HJAA Cc1nccn1CC[C@H]1CCCCN1C(=O)c1ccc(N2Cc3ccccc3C2)cc1 952988323 RACZFAPARGYWJI-RUZDIDTESA-N 414.553 4.797 0 50 HJAA O=C(c1cnoc1-c1ccccc1)N1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@H]21 1506420306 BOXJMNAFLJVVGE-SGIRGMQISA-N 402.494 4.634 0 50 HJAA CSc1cccc(CN(C(=O)[C@@H]2CCCC[C@@H]2C(=O)N2CCCC2)C(C)C)c1 1616107693 GGBDDJYFZUFWGW-LEWJYISDSA-N 402.604 4.574 0 50 HJAA CCCOc1ccc(F)cc1NS(=O)(=O)c1c[nH]c2cc(C(F)(F)F)ccc12 1875316328 JJNVCNSFWSGEHY-UHFFFAOYSA-N 416.396 4.915 0 50 HJAA Cc1ccccc1-n1cc(CNC[C@H](O)c2ccc(F)cc2F)c(-c2ccccc2)n1 1875351556 AKJACWYJQATLLS-DEOSSOPVSA-N 419.475 4.949 0 50 HJAA O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)c1ccc(Cl)cc1 976595 RCYUDQNCNWINBV-UHFFFAOYSA-N 406.898 4.958 0 50 HJAA O=C(NC[C@@H]1CCCO1)c1ccccc1C(=O)N(c1ccccc1)c1ccccc1 1095036 OSBGASJVUORLSJ-NRFANRHFSA-N 400.478 4.574 0 50 HJAA Cc1ccc(N(Cc2ccco2)C(=O)COc2ccc3oc(=O)cc(C)c3c2)cc1 1114256 LQBIYOUIIQOMNY-UHFFFAOYSA-N 403.434 4.615 0 50 HJAA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3)oc2c1 1182713 PDORWLXBIVNDTH-UHFFFAOYSA-N 401.491 4.859 0 50 HJAA CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1 2734773 UVWKMRLYJXECNU-KRWDZBQOSA-N 408.523 4.683 0 50 HJAA CCOc1ccccc1-n1c(S)nnc1-c1cccc(OC(F)(F)C(F)F)c1 2793126 OYHKBWLMBSKHSN-UHFFFAOYSA-N 413.396 4.858 0 50 HJAA O[C@]1(c2ccc(Br)cc2)C[N+]2=C(CCCCC2)N1c1ccc(Cl)cc1 3104153 HBZDUVKUGZUAPK-FQEVSTJZSA-N 420.758 4.753 0 50 HJAA COc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)OCc4ccccc4)c3C)C2)cc1OC 4911498 WFNODYCCQXMZGE-SFHVURJKSA-N 419.477 4.610 0 50 HJAA O=C(NC[C@H]1CCCO1)c1cccc(NC(=O)c2sc3ccccc3c2Cl)c1 12138589 USJLKZCURJXTOG-OAHLLOKOSA-N 414.914 4.716 0 50 HJAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN([C@H](C)Cc2cc(C)ccn2)CC1 20118784 KMPJCOBDLXJXJK-LJQANCHMSA-N 414.977 4.862 0 50 HJAA c1ccc(-n2cc(CN(CC3CCN(C4CCCC4)CC3)C[C@H]3CCCO3)cn2)cc1 23153292 ANBLQTJGLRHWRV-AREMUKBSSA-N 422.617 4.508 0 50 HJAA CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3CC=C4CC5(CC[C@]4(C)[C@@H]3CC[C@]21C)OCCO5 71770528 BSQMPBUBHHDZDS-SYQKRSDNSA-N 416.558 4.583 0 50 HJAA C[C@H](C(=O)N1CC=C(c2c[nH]c3ncccc23)CC1)c1cccc(Br)c1 461794498 HAASTWOQFUXRNG-AWEZNQCLSA-N 410.315 4.745 0 50 HJAA O=S(=O)(c1ccc(-c2csc(-c3ccc(F)cc3)n2)cc1)N1CCCCC1 1857798612 QVLDLNWTWWYIQN-UHFFFAOYSA-N 402.516 4.791 0 50 HJAA O=S(=O)(Nc1c(Cl)nc(-c2ccccc2)nc1Cl)c1ccc(Cl)cc1 1875390536 KYENECZMKIDJPI-UHFFFAOYSA-N 414.701 4.905 0 50 HJAA CC(C)C[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N1C(=O)c2ccccc2C1=O 951405 JMTIWIFBNFXEQT-QGZVFWFLSA-N 405.281 4.643 0 50 HJAA COC(=O)C1=CN([C@@H](C)c2ccccc2)C=C(C(=O)OC)C1c1ccc(Cl)cc1 968766 AOWRPMYTWZIIDH-HNNXBMFYSA-N 411.885 4.614 0 50 HJAA CCc1ccc(C(=O)COC(=O)c2ccc(NC(=O)c3ccc(OC)cc3)cc2)cc1 992931 KPUFSQDAZUNTRT-UHFFFAOYSA-N 417.461 4.550 0 50 HJAA CC1(C)Cc2c(sc3nc(SCc4ccc5c(c4)OCO5)nc(N)c23)CS1 1123430 RWDNCJPCCHHYRI-UHFFFAOYSA-N 417.581 4.862 0 50 HJAA O=C(Nc1cccc(NC(=S)NC(=O)c2cccc3ccccc23)c1)c1ccco1 1175358 YOBAFSVGBXUPDF-UHFFFAOYSA-N 415.474 4.812 0 50 HJAA O=S(=O)(Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1)c1ccc(Cl)cc1 2767108 LBUKCTLLIZXLOW-UHFFFAOYSA-N 416.717 4.692 0 50 HJAA CCc1ccc(O[C@H](C)C(=O)Nc2sc3c(c2C(=O)OC)CC[C@@H](C)C3)cc1 6791722 AWQMTALBKUSJAN-ZIAGYGMSSA-N 401.528 4.628 0 50 HJAA Cc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cccc(F)c2F)n1 11665241 HFFPYMAOLPUHEX-HSZRJFAPSA-N 403.432 4.937 0 50 HJAA Cc1ccccc1CCN1CCC(CN(C(=O)C(=O)CC(C)C)C2CCCC2)CC1 11842871 LRSIUGLKMVAWGR-UHFFFAOYSA-N 412.618 4.636 0 50 HJAA COc1cccc(NC(=O)c2noc(C)c2COc2cccc(C(F)(F)F)c2)c1 13640940 YMLJHUQZLAPVQC-UHFFFAOYSA-N 406.360 4.842 0 50 HJAA O=C(NCc1cccc(-c2nc(-c3ccncc3)no2)c1)c1cccc(-n2cccc2)c1 170610174 JBQZGISIQNFXID-UHFFFAOYSA-N 421.460 4.519 0 50 HJAA COC(=O)c1cc(/C=C(/c2nc3ccccc3[nH]2)c2nc3ccccc3s2)cn1C 225429098 HQIXRAKFUDTHLV-PTNGSMBKSA-N 414.490 4.887 0 50 HJAA Cc1cnc(O)n1-c1cccc(C(=O)N2CCC[C@H]2Cc2cccc3ccccc23)c1 1875252551 JKRDLODJXXFNDA-QFIPXVFZSA-N 411.505 4.887 0 50 HJAA C[C@H](Cc1nc(-c2ccccc2)no1)NC(=O)c1ccc(Cl)c(C(F)(F)F)c1 1875253936 NGMPJBONZLYIMC-LLVKDONJSA-N 409.795 4.770 0 50 HJAA C[C@H](NC(=O)c1cc(-c2cccs2)nc2onc(C3CC3)c12)[C@@H](O)c1ccccc1 2325736240 PKMHEFOVWSBMBX-YEJXKQKISA-N 419.506 4.681 0 50 HJAA O=C(N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1cnc(Cl)[nH]1 2325825485 RGDJFXLMLOQWQO-KRWDZBQOSA-N 422.699 4.824 0 50 HJAA COc1ccc(C(=O)CNn2c(-c3ccc(Br)cc3)coc2=S)cc1 639496 YMTNEKFZUCBSGG-UHFFFAOYSA-N 419.300 4.675 0 50 HJAA COc1cc(C(=O)Oc2ccc3ccccc3c2Br)cc(OC)c1OC 673882 FJRTWDKKIIYLDE-UHFFFAOYSA-N 417.255 4.847 0 50 HJAA COC(=O)c1c(NC(=O)c2cccc(Br)c2)sc2c1CC[C@H](C)C2 934527 GYFUXDVEDONSAN-JTQLQIEISA-N 408.317 4.674 0 50 HJAA O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1ccccc1Br 1134005 QYIMUFZZWBZZHT-UHFFFAOYSA-N 418.360 4.566 0 50 HJAA O=C(NC(=S)Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccccc1Cl 1169176 VZWIDJVUFOJOLU-UHFFFAOYSA-N 408.870 4.670 0 50 HJAA CCCCOC(=O)c1ccc(N[C@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)cc1 2667022 PZRSXKSTPVGYCU-OAHLLOKOSA-N 423.768 4.914 0 50 HJAA Cc1cccc(Nc2nc3nonc3nc2N2CCC(Cc3ccccc3)CC2)c1C 2906562 YVTRYCRIZOCYLN-UHFFFAOYSA-N 414.513 4.832 0 50 HJAA O=C(Nc1nnc(-c2ccc3c(c2)OCO3)s1)Nc1ccc(Cl)cc1Cl 9067762 CIFQLMSMVQQKMS-UHFFFAOYSA-N 409.254 4.885 0 50 HJAA Cc1cc(C(=O)NC[C@@H]2Cc3cc(Cl)cc(-c4ccc5[nH]ccc5c4)c3O2)no1 12028413 QXIKDZSTVKELHW-KRWDZBQOSA-N 407.857 4.518 0 50 HJAA COCCNC(=O)c1ccc(OC2CCN([C@H]3CCCC(C)(C)C3)CC2)c(Cl)c1 15067999 ADWDWWGCXUZZPW-SFHVURJKSA-N 422.997 4.528 0 50 HJAA COc1ccc(-c2cc(C(F)(F)F)c3c(n2)sc2c(=O)cc(O)[nH]c23)cc1OC 16527332 JPLVXZOPUDFTEA-UHFFFAOYSA-N 422.384 4.546 0 50 HJAA CC(=O)c1sc(N(C[C@@H]2CCCO2)C(=O)CCc2ccc(C(C)C)cc2)nc1C 20607971 JDIUXRMYKHJVRX-FQEVSTJZSA-N 414.571 4.922 0 50 HJAA Fc1ccc(F)c(-c2cn[nH]c2[C@@H]2CCCN(Cc3cnn(-c4ccccc4)c3)C2)c1 20916802 DLXFDBBIPJXJLK-GOSISDBHSA-N 419.479 4.920 0 50 HJAA O=C(O)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl 22054634 XCNBGWKQXRQKSA-UHFFFAOYSA-N 409.557 4.665 0 50 HJAA in-vitro O[C@H](CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1 25763609 QJHCTHPYUOXOGM-XMMPIXPASA-N 406.957 4.655 0 50 HJAA biogenic,in-vitro CN(C)[C@H]1CCCC[C@@H]1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 43220841 NQRCAVZHOLYEBJ-KBPBESRZSA-N 413.431 4.883 0 50 HJAA Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]3ON2c2ccccc2)cc1 137720033 QBVBZOBHRWSSFE-RBZQAINGSA-N 412.489 4.663 0 50 HJAA CC(C)c1ccc(CNC(=O)c2cc3n(n2)C[C@H](c2ccc(Cl)cc2)OC3)cc1 169779600 DSZNAQGBZZQYSK-JOCHJYFZSA-N 409.917 4.861 0 50 HJAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@]2(C)[C@@H]3CC[C@]2(O)[C@@H](C)OC(C)=O)C1 257355770 COXXOOWTEWCQRW-YLCDMYTGSA-N 420.590 4.644 0 50 HJAA CCOC(=O)c1nnc(-c2ncc(C(F)(F)F)cc2Cl)nc1Nc1ccccc1 263639968 QIAVROZGNAXJOV-UHFFFAOYSA-N 423.782 4.526 0 50 HJAA Cc1cc2c(=O)n(C)c(SCC(=O)c3cc(Cl)sc3Cl)nc2s1 1062554 PPHUVBHIIWLSEL-UHFFFAOYSA-N 405.353 4.647 0 50 HJAA COc1cc(C(=O)Nc2cccc3ccccc23)c(Br)c(OC)c1OC 1159610 KYWXMRXJBFKMTF-UHFFFAOYSA-N 416.271 4.880 0 50 HJAA COc1ccc([C@@H]2C3=C(N=C4NC=NN42)c2ccccc2O[C@H]3c2cccs2)cc1 2246397 XSLOKBZZFFRAOL-YADHBBJMSA-N 414.490 4.561 0 50 HJAA CCCCc1cc(=O)oc2cc(OS(=O)(=O)c3ccc(C)cc3)c(Cl)cc12 2996484 KGIWGGHOBOFEAM-UHFFFAOYSA-N 406.887 4.865 0 50 HJAA O[C@@H](COCCC12CC3CC(CC(C3)C1)C2)CN1CCC(Cc2ccccc2)CC1 4184081 KQYNPTCCFSOPHG-XKRCLBNNSA-N 411.630 4.925 0 50 HJAA CCCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(OCc2ccccc2)c1 4189476 FWHWYWWWNIDASB-QFIPXVFZSA-N 408.498 4.627 0 50 HJAA Cc1cccc2c(C(=O)N3CCN(c4ccccc4)CC3)cc(-c3cccnc3)nc12 6401586 VWUBIGBCYIDTBM-UHFFFAOYSA-N 408.505 4.568 0 50 HJAA Cc1oc(-c2cccc3ccccc23)nc1CN1CCC(C(=O)N2CCCC2)CC1 12297540 WUHGWXKVMCQBIW-UHFFFAOYSA-N 403.526 4.638 0 50 HJAA CCn1ccnc1CN1CCC[C@H](CCC(=O)Nc2ccc(C(F)(F)F)cc2)C1 12441559 SLZNWFXGFVJSAX-MRXNPFEDSA-N 408.468 4.553 0 50 HJAA O=C(CC[C@@H]1CCCN(Cc2cnn(-c3ccccc3)c2)C1)Nc1ccccc1F 15065452 QRQRYXVOQZMECE-IBGZPJMESA-N 406.505 4.642 0 50 HJAA O=C(Nc1ccccc1-c1ccccc1)N1CCC(CO)(C[C@H]2CCCCO2)CC1 19787105 AEYLLEJTJFZVHL-OAQYLSRUSA-N 408.542 4.919 0 50 HJAA COc1cccc(C2=NN(C(C)=O)[C@@H](c3cc4cccc(OC)c4nc3Cl)C2)c1 170615387 TXQKSTWYTOGODC-LJQANCHMSA-N 409.873 4.603 0 50 HJAA C[C@H](NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)/C=C/c1ccccc1)c1ccccc1 225325893 NHVRUNYWWGBAAK-UVWCYTSLSA-N 402.538 4.737 0 50 HJAA Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)[C@@H]1CCCc2c1[nH]c1ccccc21 952868523 AVUPGNDRVSQZHE-HXUWFJFHSA-N 401.510 4.771 0 50 HJAA Cc1cc(-c2nnc([C@H]3CC(=O)N(c4ccc5c(c4)CCC5)C3)o2)c2ccccc2n1 1330149977 PDQXLUKOESVIDC-SFHVURJKSA-N 410.477 4.602 0 50 HJAA O=C(COc1ccc(Br)cc1Br)Nc1cccc(Cl)c1 753090 QCSNDVNSCGTMJY-UHFFFAOYSA-N 419.500 4.883 0 50 HJAA CCc1ccc(C2C(C(=O)OC)=CN([C@H](C)c3ccccc3)C=C2C(=O)OC)cc1 968741 ZIWLEAYZWSRWLN-QGZVFWFLSA-N 405.494 4.523 0 50 HJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)ccc2C)c(C)c1 1073058 NODQZEHFXYHVCL-LJQANCHMSA-N 422.550 4.904 0 50 HJAA CCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)cc1)C2=O 2062749 PWGJSHFRDVKCOX-UHFFFAOYSA-N 401.418 4.846 0 50 HJAA O=C(CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)NC1CCCCC1 2841203 HIVVGXNAYLGRHB-UHFFFAOYSA-N 409.917 4.556 0 50 HJAA CCOc1ccccc1N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1 5021184 RFPUXZFZUAPXEA-UHFFFAOYSA-N 414.549 4.956 0 50 HJAA COc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3NCc2ccc(NC(C)=O)cc2)cc1 12708145 YANDVLUITHXKEB-QHCPKHFHSA-N 418.541 4.643 0 50 HJAA Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3[C@H](C)CCC[C@H]3C)cc2)cc1 17091208 ZQSZFLPEKLCYPA-IAGOWNOFSA-N 417.600 4.756 0 50 HJAA Cc1cc(C)c2nc(C(F)(F)F)nc(N3CCN(Cc4ccccc4)CC3)c2c1 55412340 ASDUPYHJWTXWKX-UHFFFAOYSA-N 400.448 4.588 0 50 HJAA Cc1cc(C)cc(NC(=O)N2CCN(c3cc(C)nc(NC4CCCCC4)n3)CC2)c1 67604818 UNITWSSXRGESJX-UHFFFAOYSA-N 422.577 4.501 0 50 HJAA COc1cc([C@@H]2OC[C@H]3[C@H](C)C=C(C)[C@H]2[C@@H]3C)ccc1OCc1ccc(C(=O)O)cc1 239164763 MWCFKMDOPSZIPZ-WWFAJYEESA-N 422.521 5.508 0 50 HJAA Fc1cccc(-c2nnc3ccc(N4CCC[C@@H](c5ccc(F)c(F)c5)C4)nn23)c1 1875333739 JSTULYJBWOLBFW-MRXNPFEDSA-N 409.415 4.593 0 50 HJAA Fc1ccc(-c2nnc(-c3ccc(Cn4nnc5ccccc54)cc3)o2)c(Cl)c1 2325706441 RGKLQTVLYSPXIM-UHFFFAOYSA-N 405.820 4.989 0 50 HJAA C[C@@H](NC(=O)[C@H](NC(=O)c1cccs1)c1ccccc1)c1ccc2ncsc2c1 2325743952 BPMYNJQLEQLJKW-JLTOFOAXSA-N 421.547 4.706 0 50 HJAA CN(CC(=O)N[C@H]1CCc2ccccc2C1)[C@H](c1ccccc1)c1ccc(F)cc1 2332239473 ZRVUZEKUGMBBTE-AZGAKELHSA-N 402.513 4.521 0 50 HJAA Cc1ccc(Nc2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cs2)cc1C 753074 LPBNYHLXLNSWGG-UHFFFAOYSA-N 413.568 4.955 0 50 HJAA COc1ccc(/C=C(/NC(=O)c2ccc(Cl)cc2)C(=O)Nc2ccccc2)cc1 1201461 MHYXCWBSIMYIMT-RCCKNPSSSA-N 406.869 4.758 0 50 HJAA C[C@H](Nc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1)c1ccccc1 1225208 JTBAALZQLYMVKY-INIZCTEOSA-N 404.495 4.604 0 50 HJAA CCCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)c1cnccn1 2091063 DRIYMYSWQFXUQT-UHFFFAOYSA-N 401.875 4.678 0 50 HJAA O=C(Nc1cccc(C(=O)Nc2nnc(Cc3ccccc3)s2)c1)c1ccccc1 2734963 LSGZZYJABOYJND-UHFFFAOYSA-N 414.490 4.634 0 50 HJAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1ccc(Cl)cc1 2979665 TZVDLHIFAZMUKF-UHFFFAOYSA-N 423.881 4.981 0 50 HJAA COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O 8444945 YZGSTEFWUADWRR-KBPBESRZSA-N 421.902 4.685 0 50 HJAA O=C(CCC1CCN(C(=O)[C@@H]2CC23CCC3)CC1)N1CCC(Cc2ccccc2)CC1 12057221 JUVDKLFCQWUIJM-DEOSSOPVSA-N 422.613 4.677 0 50 HJAA CCN(Cc1ccccc1)c1nc(CNC(=O)[C@@H]2CC=CCC2)nc2ccccc12 12135626 KZQJKLWWFIFZKS-HXUWFJFHSA-N 400.526 4.629 0 50 HJAA COc1cc(CN2CCC[C@H](c3n[nH]cc3-c3c(F)cccc3F)C2)cc(OC)c1 42628397 PCUIPVABADUAKV-INIZCTEOSA-N 413.468 4.752 0 50 HJAA COc1ccc(CN(Cc2cccc(F)c2)C(=O)c2ccc3cccnc3n2)cc1 55120579 IZVBINANWLQNKK-UHFFFAOYSA-N 401.441 4.620 0 50 HJAA O=C(Cc1cccc(O[C@@H]2CCCCO2)c1)c1cc(O[C@H]2CCCCO2)ccc1O 144223172 ZLDYHZMSPOICHG-RPWUZVMVSA-N 412.482 4.628 0 50 HJAA COc1ccccc1[C@@H](CNC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)N1CCCC1 221970323 XGXAHNWEXGKXAX-RBFUXZAUSA-N 416.993 4.526 0 50 HJAA C[C@@H](NC(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)c1cc2ccccc2o1 239328977 JYMWFRDRGNBUEL-XLIONFOSSA-N 420.509 4.608 0 50 HJAA O=C(C[C@@H](Cn1cccc1)c1ccc(Cl)cc1)NCCc1nc2ccccc2[nH]1 253409866 MOCJKTDWEYEZIJ-SFHVURJKSA-N 406.917 4.551 0 50 HJAA O=C(C[C@@H]1Sc2ccc(Cl)cc2NC1=O)OCc1snc(Cl)c1Cl 253426390 ZRIIXWJHAREJKW-VIFPVBQESA-N 423.730 4.650 0 50 HJAA 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@H](C(C)=O)[C@]12C 253612544 VYZPGMGWYUEREY-UVQVDRODSA-N 418.574 4.708 0 50 HJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@@H](c3cccnc3)C2=C1O 409415584 QXRHOVQMQHSWBF-JOCHJYFZSA-N 414.509 4.932 0 50 HJAA O=C(Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1)[C@H]1C[C@H]1c1cccs1 1857798379 BYQZYKLEZWISAV-MSOLQXFVSA-N 417.939 4.977 0 50 HJAA CC[C@H](Oc1ccccc1)C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C(C)(C)C)C2 688747 IZKLEGJMHLXSQK-YOEHRIQHSA-N 414.571 4.794 0 50 HJAA CC(C)c1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1 840010 VERMDCAVUPNZJB-UHFFFAOYSA-N 408.523 4.887 0 50 HJAA O=C(Nc1nnc(COc2ccccc2)s1)C1c2ccccc2Oc2ccccc21 1053986 AODDQSPZIYCPMH-UHFFFAOYSA-N 415.474 4.993 0 50 HJAA CCCOC(=O)[C@@H](CC)Oc1ccc2c(=O)c(Oc3ccc(OC)cc3)coc2c1 1770104 LIPUCTKUXFDWLD-LJQANCHMSA-N 412.438 4.705 0 50 HJAA CCOC(=O)C1=C(N)Oc2ccc3ccccc3c2[C@H]1c1ccc(Br)cc1 2281001 YHNBICCLYFMPHG-GOSISDBHSA-N 424.294 4.860 0 50 HJAA O=C(NCC(c1ccccc1)c1ccccc1)C(=O)Nc1cccc(Cl)c1Cl 2357411 STOKEKZWASVJNL-UHFFFAOYSA-N 413.304 4.880 0 50 HJAA Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c1 4241903 MXBSNHLSKRVUBF-DEOSSOPVSA-N 415.489 4.838 0 50 HJAA in-vitro O=C(O)c1cc(-c2ccc(/C=C/c3cc(C(F)(F)F)[nH]c(=O)n3)o2)ccc1Cl 9057549 CTDXDBQSPXNRML-NSCUHMNNSA-N 410.735 4.571 0 50 HJAA COc1cccc(CNC(=O)CC[C@H]2CCCN(C/C=C/c3ccccc3OC)C2)c1 13594200 PFZDEQRNMSOCNQ-FTUXVVSKSA-N 422.569 4.526 0 50 HJAA COc1ccc(CN2CCC[C@@H](c3n[nH]cc3-c3c(F)cccc3F)C2)c(OC)c1 43004969 RLSWMEVSSCRSCG-MRXNPFEDSA-N 413.468 4.752 0 50 HJAA Cc1sc(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)nc1-c1ccc(Cl)cc1Cl 245228053 ZYJKAIFSLASNEB-NBLIUIFLSA-N 423.321 4.887 0 50 HJAA O=C(Nc1cnn(Cc2ncc(C(F)(F)F)cc2Cl)c1)c1ccccc1Cl 263639641 BPHMALFBUISWEF-UHFFFAOYSA-N 415.202 4.904 0 50 HJAA C/C(=C\C(=O)OCc1cc(=O)oc2cc(O)ccc12)c1ccccc1C(F)(F)F 745274208 RYUXUDYIDOEZJO-XYOKQWHBSA-N 404.340 4.664 0 50 HJAA CCNc1nc(C)c(C(=O)NCC[C@@]2(c3ccccc3)CCOC(C)(C)C2)s1 952990954 NOYWKCNVTPUUQV-JOCHJYFZSA-N 401.576 4.530 0 50 HJAA Cc1nc2cc(-c3nc(C4CCCCC4)nn3Cc3ccccc3N(C)C)cnc2[nH]1 1875348855 FABLIJISDDGVTH-UHFFFAOYSA-N 415.545 4.687 0 50 HJAA Oc1ncnc2ccc(-c3noc(C4CC5(CC(OCc6ccccc6)C5)C4)n3)cc12 1875353578 YNBANWLRNAZXOE-UHFFFAOYSA-N 414.465 4.628 0 50 HJAA Fc1ccc2occ(Cn3nnnc3N3CCC[C@H](CCCc4ccccc4)C3)c2c1 2325841662 CJKRAVWYOGYDAG-IBGZPJMESA-N 419.504 4.846 0 50 HJAA CCOC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(COc2ccccc2)s1 2325853479 QNFCHXUQFWKNEB-FQEVSTJZSA-N 415.555 4.959 0 50 HJAA Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)cc1 979743 IAEHILQNRQYNGY-UHFFFAOYSA-N 414.914 4.630 0 50 HJAA NC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)sc2c1CCC2 2867568 KPUHLEYKHDGPCY-UHFFFAOYSA-N 413.502 4.803 0 50 HJAA COc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)OCCc4ccccc4)c3C)C2)cc1 4911137 QWMKFVAXSCGLLM-LJQANCHMSA-N 403.478 4.644 0 50 HJAA Cc1cccc2cc(CN(C[C@H]3CCCO3)C(=O)c3ccc(F)cc3)c(N(C)C)nc12 12078042 HQUPBAIPEWQBMU-JOCHJYFZSA-N 421.516 4.570 0 50 HJAA O=C(c1cc2c(s1)CCCCC2)N1CCC[C@@H](Nc2ccc3c(c2)OCCO3)C1 12305292 GVALRMXAJSPEEP-GOSISDBHSA-N 412.555 4.505 0 50 HJAA Cc1cccc(C[C@@H](C)NC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)n1 12308676 ISSTZYUIGMHHLT-MRXNPFEDSA-N 403.457 4.622 0 50 HJAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)c2cc(C)oc2C)CC1 12373303 SVRPPTDNIQCWON-UHFFFAOYSA-N 403.906 4.578 0 50 HJAA c1cnn(-c2ccc(CN(CC3CCN(C4CCCC4)CC3)C[C@@H]3CCCO3)cc2)c1 12577731 PFAVTUIQDGPDEJ-SANMLTNESA-N 422.617 4.508 0 50 HJAA O=C(CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)NCCCc1ccccc1 12595207 DVPVMWYLCFFECJ-UHFFFAOYSA-N 423.944 4.875 0 50 HJAA CC(C)CCN1C(=O)N(CC(C)C)C(=O)C12CCN(Cc1cccc(Cl)c1)CC2 14530890 OCEDYEOJLRBSCK-UHFFFAOYSA-N 419.997 4.641 0 50 HJAA O=C(c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12)N1CCC[C@@H]1c1ccco1 15835876 QJHCLAQFGRFSHQ-CQSZACIVSA-N 416.359 4.578 0 50 HJAA CCN(CC)C(=S)SCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1 45067795 RGFKSQYUXYPBCT-HXUWFJFHSA-N 411.596 4.724 0 50 HJAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2F)C(=O)N1c1ccccc1Cl 137957644 XFHQPKHHKCFCDY-PCCBWWKXSA-N 422.843 4.530 0 50 HJAA COc1ccc(-c2noc([C@H](NC(=O)c3ccc(OC)c(Cl)c3)C(C)C)n2)cc1 238937439 VKQUSYDQBTWYEE-GOSISDBHSA-N 415.877 4.534 0 50 HJAA C[C@@H]1CC[C@H]2C(=O)N(c3ccc(Oc4ccccc4-c4ccccc4)cc3)C(=O)[C@H]2C1 239347105 MCROCKJEYQBINN-QFWMQHCXSA-N 411.501 6.072 0 50 HJAA O=C1CCOc2c(NC(=O)N3CCC(c4c[nH]c5ccc(F)cc45)CC3)cccc21 480700022 GWLSFAPNRRVDNB-UHFFFAOYSA-N 407.445 4.684 0 50 HJAA CCc1oc(C(=O)Nc2ccc(OC[C@H]3CCCCO3)cc2)cc1CN1CCCC1 823570830 XOFDWICQMPSCSD-OAQYLSRUSA-N 412.530 4.638 0 50 HJAA COc1ccc(Cc2noc(-c3ccc(-n4ncc5ccccc54)cc3)n2)cc1OC 1875362853 WFXBZLKXOUTXEN-UHFFFAOYSA-N 412.449 4.684 0 50 HJAA COc1ccc(NC(=O)Nc2nnc(Cc3cccc(Br)c3)s2)cc1 1168574 DPGVQZXJMKFSEN-UHFFFAOYSA-N 419.304 4.544 0 50 HJAA CCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCCCC2)cc1 2882135 WPJVEHDSRMODJI-UHFFFAOYSA-N 411.571 4.983 0 50 HJAA Cc1ccccc1CCN1CCC[C@@H](CN(C)C(=O)c2ccc3ncccc3c2)C1 11937002 UVMRAMWDUNHGBJ-NRFANRHFSA-N 401.554 4.570 0 50 HJAA C=Cc1ccc(C(=O)N2CCc3ccc(NC(=O)Cc4ccccc4F)cc3C2)cc1 12112170 HKKBALXXMYTRGP-UHFFFAOYSA-N 414.480 4.848 0 50 HJAA c1ccc2c(=NCC/N=c3\c4c([nH]c5ccccc35)CCCC4)c3c([nH]c2c1)CCCC3 13080879 BDUKQAPOADCBKB-UHFFFAOYSA-N 422.576 4.908 0 50 HJAA Cn1c(SCC2CCCCC2)nnc1[C@H](Cc1ccccc1)NC(=O)C1CCC1 14963887 CDCQSGXNSUIEDH-FQEVSTJZSA-N 412.603 4.688 0 50 HJAA O=C(NC[C@@H]1CCCN(Cc2ccc(-n3cccn3)cc2)C1)c1cccc2ccccc12 15078807 IREXNJVAEBSEKX-QFIPXVFZSA-N 424.548 4.668 0 50 HJAA COc1ccccc1CNC(=O)c1cc(-c2ccncc2)nc2c(Cl)cccc12 37867436 GTHGXBWLZRDARV-UHFFFAOYSA-N 403.869 4.889 0 50 HJAA CCOc1ccc(NC(=O)c2ccc3c(c2)N(CC)[C@H]2CCCCCN2C3=O)cc1 169766238 WTHRTPAYNCDLNM-JOCHJYFZSA-N 407.514 4.520 0 50 HJAA COC(=O)C1=C(C(=O)OC)[C@]2([Si](C)(C)C)C3=C([C@H]4CC[C@H]3C4)[C@H]1[C@@H]2[Si](C)(C)C 257356177 GNXSXLLAJRJPEL-RMGRZXHESA-N 418.682 4.786 0 50 HJAA Cc1cc(Cl)cc(C(=O)N2CCC3(CCc4c(O)nc(C(C)(C)C)nc43)CC2)c1 1857722472 JKCDPHOTQHUGRN-UHFFFAOYSA-N 413.949 4.562 0 50 HJAA Cc1ccc(C)c([C@H](C(=O)N[C@H](Cc2ccccc2)[C@@H](O)C(F)(F)F)C(C)C)c1 1875346077 RRMNMDVCYGUUJN-NJDAHSKKSA-N 407.476 4.694 0 50 HJAA Cc1cc(C(=O)CSc2nnc3sc4ccccc4n23)c(C)n1Cc1ccco1 628610 PPERCCREKHVBFQ-UHFFFAOYSA-N 422.535 4.979 0 50 HJAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCCc4ccccc4)c3n2)cc1 649067 BQHWCGHAWRTAHU-UHFFFAOYSA-N 406.436 4.615 0 50 HJAA COc1ccc([C@@H](NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc2)cc1 1071247 VWVNSAGWEJZTQB-DEOSSOPVSA-N 403.503 4.916 0 50 HJAA Cc1ccc(C)c(NC(=S)N2CCN(C(=S)Nc3cc(C)ccc3C)CC2)c1 2799547 QAULEHVAJHYIBQ-UHFFFAOYSA-N 412.628 4.632 0 50 HJAA CCOC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)Nc2ccccc2C)c1C 2925120 WEFQUFXPZIBQBN-UHFFFAOYSA-N 412.467 4.639 0 50 HJAA O=C(CCc1ccccc1Cl)N1CC[C@@]2(CCCN(CCc3ccccc3)C2)C1 11813171 RGSIEOWEQFVBDL-RUZDIDTESA-N 410.989 4.830 0 50 HJAA O=C(NCc1c[nH]nc1-c1ccccc1)c1ccc2oc(Cc3ccccc3)nc2c1 12304906 FPIRMKHLQJAVAB-UHFFFAOYSA-N 408.461 4.739 0 50 HJAA Cc1ccccc1-c1cccc(CN2CCC[C@H](CCC(=O)N3CCOCC3)C2)c1 12432476 COODGUSOAVDXFO-JOCHJYFZSA-N 406.570 4.513 0 50 HJAA COc1ccc(-[n+]2c(-c3ccc(Br)cc3)cn3c2S[C@H](C)C3)cc1 15953367 UWPPLJAPAUPEGL-CYBMUJFWSA-N 402.337 4.697 0 50 HJAA COc1cc([C@@H]2OC[C@H]3[C@@H](C)C=C(C)[C@H]2[C@@H]3C)ccc1OCc1ccc(C(=O)O)cc1 239164761 MWCFKMDOPSZIPZ-JWANAGJBSA-N 422.521 5.508 0 50 HJAA CC(C)(C)OC(=O)NC1(CCNC(=O)c2sccc2-c2ccc(F)cc2)CC1 239762068 CKQLLHBISOVGGB-UHFFFAOYSA-N 404.507 4.731 0 50 HJAA CC[C@](CNC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)O)c1ccccc1 725240820 GOBIVUFSZFAUIV-AREMUKBSSA-N 415.489 4.958 0 50 HJAA Cc1cc(C(=O)N2C[C@H](C(C)(C)C)O[C@H](c3ccccc3)C2)cc2sc(=N)[nH]c12 1875250235 HTRXWOKCHNJHRG-PKOBYXMFSA-N 409.555 4.646 0 50 HJAA CC[C@H](NC(=O)N[C@@H](Cc1ncc[nH]1)c1ccccc1)c1ncc(-c2ccccc2)[nH]1 1875252684 LUIBVPQPIGRYJC-PMACEKPBSA-N 414.513 4.534 0 50 HJAA Cc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nc3ccccc3c2=O)cc1 633433 CEYDYVSTHJGWBX-UHFFFAOYSA-N 419.481 4.564 0 50 HJAA COc1ccc([C@H]2[C@H](Oc3ccccc3)C(=O)N2c2ccc(C)c(C)c2)cc1OC 717828 ZHYHURCCOGWEPT-ZEQRLZLVSA-N 403.478 4.856 0 50 HJAA Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 1072886 PNLINMHTXGUWDL-SFHVURJKSA-N 424.522 4.581 0 50 HJAA CC[C@H](C)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1 1153243 HNMDQHXVUXLAQG-GOEBONIOSA-N 415.331 4.954 0 50 HJAA Cc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)cc1 1178406 MCYKOOCREMGHAY-GOSISDBHSA-N 401.462 4.604 0 50 HJAA Cc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)OCc2ccccc2)cc1 1194542 LQDIXBPTSCBKJF-QHCPKHFHSA-N 400.478 4.697 0 50 HJAA Cc1ccc(C)c(N[C@@H](CC(=O)c2ccccc2)C(=O)OCC(=O)c2cccs2)c1 2819301 BTCDBQRBHUWBDQ-FQEVSTJZSA-N 421.518 4.845 0 50 HJAA CCOC(=O)c1c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)sc(C)c1-c1ccccc1 5953052 RFDFVGVRSUKMKA-HOTGVXAUSA-N 413.495 4.506 0 50 HJAA Cc1ccc(-n2ncc3c2CCC[C@@H]3NC(=O)Cc2cn(C)c3ccccc23)cc1C 12195198 ITUHNDBUVIVRAM-QHCPKHFHSA-N 412.537 4.717 0 50 HJAA O=C(CSc1ccccc1)N1CCC(CO)(Cc2ccccc2C(F)(F)F)CC1 12761676 BMQXYGVDOXVYFI-UHFFFAOYSA-N 423.500 4.641 0 50 HJAA CC[C@@H](NC(=O)C1CCN(c2nc(C)c3cc(C)ccc3n2)CC1)c1cccs1 14961292 KUESTRMOJCNIPA-LJQANCHMSA-N 408.571 4.792 0 50 HJAA Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)NC[C@H](C)Cn3nccc3C)cc12 20617502 XXINHXXBJAQAFL-SFHVURJKSA-N 414.553 4.877 0 50 HJAA Oc1ccc(Br)c([C@H]2Oc3ccccc3[C@@H]3CC(c4ccco4)=NN32)c1 25559753 UURPCKVFPOVUCN-FXAWDEMLSA-N 411.255 4.990 0 50 HJAA CC(C)c1ccccc1NC(=O)CCC(=O)N[C@H](C)c1ccccc1-n1cccn1 55088980 HGILSKLSVGFYMH-GOSISDBHSA-N 404.514 4.592 0 50 HJAA Cc1oc(-c2ccccc2)nc1CC(=O)Nc1cccc2c1CN(CC(F)(F)F)C2 170601758 GGCDINSWLDELRP-UHFFFAOYSA-N 415.415 4.709 0 50 HJAA COC(=O)C[C@](C)(NC(=O)Nc1ccc(SC(C)(C)C)cc1C)c1ccncc1 170609719 ZVXGAVBJPUPGEI-QFIPXVFZSA-N 415.559 4.881 0 50 HJAA COc1ccc(Br)cc1CN1CCN2CCC[C@H]2[C@@H]1C1CCCCC1 244778751 PVWSCJXHSRLQEG-FPOVZHCZSA-N 407.396 4.687 0 50 HJAA COc1ccc(N2C(=O)c3ccc(C(=O)OCc4ccc(Cl)cc4)cc3C2=O)cc1 987259 SDKJVAQKEQOHCL-UHFFFAOYSA-N 421.836 4.506 0 50 HJAA CCc1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccc(C)cc1 1128609 MCLUKROSAMSSCP-UHFFFAOYSA-N 408.523 4.635 0 50 HJAA CCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@](C)(CC)OC3 1172079 FIHXUAARXMNYRD-NRFANRHFSA-N 416.568 4.809 0 50 HJAA C[C@@H]1C[C@@H](C)CN(C(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3ccccc23)C1 1459801 RZEXILFQVUYNHJ-IAGOWNOFSA-N 402.494 4.791 0 50 HJAA O=C1[C@H]2[C@H](C(=O)N1c1ccc(Br)cc1)C2(c1ccccc1)c1ccccc1 2976794 AQSINEGQWJAWBY-WOJBJXKFSA-N 418.290 4.555 0 50 HJAA CC(=O)N1C(=O)C(c2c[nH]c3ccccc23)(c2c[nH]c3ccccc23)c2ccccc21 4198890 AGJITWLANBAKJU-UHFFFAOYSA-N 405.457 4.877 0 50 HJAA CCOC(=O)C1(CC2CC2)CCN(Cc2cnc(-c3ccc(Cl)cc3)nc2)CC1 11775712 PHFLZPRECGTISU-UHFFFAOYSA-N 413.949 4.742 0 50 HJAA Cc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2cccc(Cl)c2)CC1 11838363 XAQDYPWPJSMBFF-UHFFFAOYSA-N 408.933 4.934 0 50 HJAA Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCc1c(C)n[nH]c1C 12112114 SSNHATOHQRAXHK-UHFFFAOYSA-N 407.468 4.756 0 50 HJAA Cc1c(CN2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)[nH]c2ccccc12 12712256 LSATTYVOVZPBFP-UHFFFAOYSA-N 407.533 4.924 0 50 HJAA COc1ccc(Cl)cc1CN1CCN(C(=O)Nc2ccc(C)c(Cl)c2)CC1 13324484 WVGXTNYOEQWNLJ-UHFFFAOYSA-N 408.329 4.660 0 50 HJAA O=S(=O)(Nc1ccc(OC(F)F)c(Cl)c1)c1ccc(Br)s1 16151642 CWOZEDGSZJAMDU-UHFFFAOYSA-N 418.668 4.566 0 50 HJAA CCOc1cc(-c2nc(CSc3ncccn3)cs2)cc(Br)c1O 17093802 JELFZUNCDSJEAG-UHFFFAOYSA-N 424.345 4.759 0 50 HJAA O=C(NC1CCCC1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 22033870 FXJGKVBIVVSETB-UHFFFAOYSA-N 414.840 4.802 0 50 HJAA c1csc(-c2ccc(CNCCNCc3ccc(-c4nccs4)cc3)cc2)n1 215968880 FRTSLZJCGAFSET-UHFFFAOYSA-N 406.580 4.813 0 50 HJAA CCOc1ccc(N(C)C(=O)Cc2c(C)[nH]c3ccc(Br)cc23)cc1 739621152 WMBLSRZKCOERSQ-UHFFFAOYSA-N 401.304 4.843 0 50 HJAA O=C(N[C@@H]1CCO[C@H]1c1ccccc1)N1CCCC[C@H]1Cc1cc(F)ccc1F 1875317176 OYLPFOSCNHLWSV-NNWRFLSQSA-N 400.469 4.602 0 50 HJAA CC(C)c1ccc(NC(=O)[C@H](C)OC(=O)c2cccnc2Oc2cccnc2)cc1 2325705402 DCMLQPNITZTPDJ-INIZCTEOSA-N 405.454 4.576 0 50 HJAA CCC[C@H]1[C@H]2C[C@H](CN(C(=O)Nc3c(C)cccc3Cl)C2)[C@@H]2CCCC(=O)N12 2356146637 OEHCDJAPHWXFAH-NBMJBFSESA-N 403.954 4.682 0 50 HJAA CC[C@@H]1CCc2c(sc(NC(=O)c3c(-c4ccccc4)noc3C)c2C(N)=O)C1 995183 FDFMQTDQVOUSNP-CYBMUJFWSA-N 409.511 4.578 0 50 HJAA CCCS(=O)(=O)c1ccc(COC(=O)c2ccccc2Nc2ccccc2)cc1 1124495 ZKCTTYQRZRYZFV-UHFFFAOYSA-N 409.507 4.971 0 50 HJAA Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)Nc3ccc(F)cc3)ccc12 1148614 ZYNTYKGLRIQCAT-UHFFFAOYSA-N 417.436 4.849 0 50 HJAA COc1ccc(NC(=O)c2ccccc2OCC(=O)Nc2cccc(C)c2C)c(C)c1 1149027 POXMKGDUKDQVPS-UHFFFAOYSA-N 418.493 4.890 0 50 HJAA COc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCC(Cc2ccccc2)CC1 2999286 OZXAUIOHOMZRCW-UHFFFAOYSA-N 401.572 4.770 0 50 HJAA CCCCCN(CCCCC)C[C@@H](C)NC(=S)Nc1ccc2c(c1)OCCO2 6240783 LJOQKEOCGHPMBE-GOSISDBHSA-N 407.624 4.815 0 50 HJAA CCN(C[C@H]1CCCN(CCc2cccc(OC)c2)C1)C(=O)Nc1ccccc1F 11958730 IMTXCDOAOULUOT-FQEVSTJZSA-N 413.537 4.643 0 50 HJAA CCn1cc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4F)cc3)CC2)cn1 12191917 WTMSHJWNMXAAMG-UHFFFAOYSA-N 422.504 4.685 0 50 HJAA Cc1ccc(OCc2cc(C(=O)N[C@H](Cc3ccccc3)c3ccccc3)no2)cn1 12314605 XJCRTINUEDLZCQ-HSZRJFAPSA-N 413.477 4.671 0 50 HJAA COc1ccc(NC(=O)N(C)C[C@H]2CCCN(CCc3ccc(F)cc3)C2)c(C)c1 12715748 PDDOJPSJGBQSLW-HXUWFJFHSA-N 413.537 4.561 0 50 HJAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(C(=O)c2ccccc2F)C3)c1 14996984 CXERDPPZWNJMLS-UHFFFAOYSA-N 407.441 4.545 0 50 HJAA CCOC(=O)C1CCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1 18136612 AVCGHMCXAFCFJM-UHFFFAOYSA-N 410.901 4.628 0 50 HJAA Cc1cccc(Oc2ccc(NC(=O)c3ccc(N4CCOC4=O)cc3)cn2)c1C 170627127 CUSAGLOVCPFZHK-UHFFFAOYSA-N 403.438 4.700 0 50 HJAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC(=O)[C@]12C 248257368 VCWDOHJFKGOMRJ-DKPJIIDDSA-N 402.575 4.983 0 50 HJAA CCn1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]2O)c(C)n1 253534524 KQSUPNWTORYXDA-VVIOUKHQSA-N 412.618 4.969 0 50 HJAA C[C@H](c1ccncc1)N1CCC(NC(=O)N2CCC[C@H](c3ccccc3)CC2)CC1 439197912 BNXSKMPDLFAXAB-OFNKIYASSA-N 406.574 4.586 0 50 HJAA COc1ccccc1-c1cccc(C(=O)N(Cc2ccccn2)C[C@@H]2CCCO2)c1 952979252 MCPOMLKDVHLWPT-QFIPXVFZSA-N 402.494 4.579 0 50 HJAA COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)cc1 882046 QDWARRPXCBUDOE-UHFFFAOYSA-N 403.463 4.630 0 50 HJAA CCOC(=O)c1c(NC(=S)N[C@@H](C)[C@@H]2CCCO2)sc(C)c1-c1ccccc1 1120125 LBXLURHKWBPKOB-BBRMVZONSA-N 418.584 4.754 0 50 HJAA Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3Cl)n2C)c(Cl)c1 1125131 XVNZPOACPYQSPF-UHFFFAOYSA-N 407.326 4.828 0 50 HJAA Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CC1)N2C(=O)c1cc(-c2cccs2)on1 2803004 AKFXAMXYHRGOSQ-XJKSGUPXSA-N 422.432 4.841 0 50 HJAA COc1ccccc1N[C@@H](NC(=O)c1cccc(Cl)c1)C(Cl)(Cl)Cl 3014960 QSJUOVQOLOLZJQ-HNNXBMFYSA-N 408.112 4.887 0 50 HJAA CCOC(=O)c1[nH]c2c(c1Cc1ccccc1OC)C(=O)C[C@H](c1ccccc1)C2 4912599 MGKJIGDKVUITJT-GOSISDBHSA-N 403.478 4.704 0 50 HJAA Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4cccs4)cc3N2)cc1 9436004 RJQUSHOXJSCGPG-RDJZCZTQSA-N 420.460 4.843 0 50 HJAA COc1cccc(OC[C@H]2CCCN(Cc3nc(-c4cccc(Cl)c4)no3)C2)c1 11816112 GWIIGJCQAJEFMZ-INIZCTEOSA-N 413.905 4.690 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3)cc2CN(C)CC2CCOCC2)c(F)c1 12714432 SKBQQHCZOHGRCU-UHFFFAOYSA-N 409.505 4.545 0 50 HJAA COc1ccc(CN2CCC[C@H](c3nc(C)ncc3-c3ccc(F)cc3)C2)cc1O 20905593 RJNCNCZSAKBXTL-IBGZPJMESA-N 407.489 4.685 0 50 HJAA O=C(Oc1ccc2ccccc2c1)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 100914118 KIAFVXWXDMAGHQ-DHNNRRLOSA-N 411.457 4.595 0 50 HJAA Cc1ccc(C2=NN3[C@H](C(=O)c4ccc(Cl)cc4)Oc4ccccc4[C@H]3C2)cc1 239425726 VCSXMDDEIJBENF-QPPBQGQZSA-N 402.881 5.401 0 50 HJAA COc1ccc([C@@H](NC(=O)CN2CCC[C@H]2c2cccs2)c2ccccc2)cc1 239432839 WPBDKNVLMQCNAY-URXFXBBRSA-N 406.551 4.799 0 50 HJAA CC(C)([C@@H](NC(=O)Cc1ccccc1Cl)c1ccc(F)c(F)c1)N1CCCC1 1268910295 KRGZJXIWYQMEEJ-NRFANRHFSA-N 406.904 4.893 0 50 HJAA CC(C)(C)c1cc(NC(=O)Nc2c[nH]nc2-c2nccs2)n(Cc2ccccc2)n1 1875332180 MYEWGMFTHWRYMV-UHFFFAOYSA-N 421.530 4.720 0 50 HJAA CC[C@H]1CCCCN1C(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12 1056766 ACQPWUWZDOSVGP-HNNXBMFYSA-N 402.420 4.820 0 50 HJAA Cn1c(CCc2ccccc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 1127460 JDTWAZUCXJISKZ-UHFFFAOYSA-N 421.353 4.638 0 50 HJAA CCCCOc1ccc(C(=O)Nc2ccc(N3CCN(CC)CC3)c(Cl)c2)cc1 1844617 DHGHSFLMGHTRJL-UHFFFAOYSA-N 415.965 4.913 0 50 HJAA Cc1ccc(C)c2sc(NC(=O)c3cccc(I)c3)nc12 2888360 HFZQNKXXMSGXRX-UHFFFAOYSA-N 408.264 4.770 0 50 HJAA Cc1cccc2cc(CN(C[C@H]3CCCO3)C(=O)C3CCCCC3)c(N(C)C)nc12 12023311 PVGFGUQDUJPSII-JOCHJYFZSA-N 409.574 4.697 0 50 HJAA Cc1oc(-c2ccc(NC(=O)Cc3ccccc3)cc2)nc1CNC(=O)CCC(C)C 12042919 PWQNCYAETZJJLP-UHFFFAOYSA-N 419.525 4.884 0 50 HJAA CCCn1ncc(CN[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccc(OC)cc2)c1C 12052807 XMWZIFPOLXRMFM-JOCHJYFZSA-N 407.562 4.599 0 50 HJAA CCc1cc(C(=O)N2CCC[C@@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)no1 12075775 MSWUINBKCVSHBL-GOSISDBHSA-N 404.466 4.764 0 50 HJAA CC(=O)Nc1ccc(CN2CCC[C@@H](C(=O)c3cccc(C(F)(F)F)c3)C2)cc1 12442683 VDOVRAAWZVZWPS-GOSISDBHSA-N 404.432 4.759 0 50 HJAA Cc1ccc(-c2nc(CSc3nnc(-c4ccc5c(c4)OCO5)n3C)cs2)cc1 17093191 ZPILFAYDRNWYIV-UHFFFAOYSA-N 422.535 4.935 0 50 HJAA Cc1ccc(C2(c3noc(CN4CCN(c5ccccc5)CC4)n3)CCCC2)cc1 55271547 BTQXLDACFGKDPB-UHFFFAOYSA-N 402.542 4.560 0 50 HJAA C[C@@H]1CC[C@@H]2C(=O)N(c3cc(Cl)ccc3OC(=O)c3cccs3)C(=O)[C@H]2C1 239274680 AOANUSUIVYYTNG-XBFCOCLRSA-N 403.887 4.546 0 50 HJAA CCO[P@]1(=O)C=C(C)N(Cc2ccccc2)[C@H]1c1ccc(Br)cc1 239415403 UJLPVJRJWSVRNS-NTKDMRAZSA-N 406.260 6.139 0 50 HJAA C[C@H](NC(=O)CN1CCC[C@H]1c1nc2ccccc2s1)c1cc2ccccc2o1 239433266 XLCAGXRIGHCOHU-YJBOKZPZSA-N 405.523 5.057 0 50 HJAA C[C@H](NCc1ccc(C(=O)N2CCCC2)cc1)c1ccc(Oc2cccnc2)cc1 808763573 MRFYVXHIKZDWRF-IBGZPJMESA-N 401.510 4.961 0 50 HJAA C[C@@H](CN(C)Cc1cccc(Oc2cccc(C(F)(F)F)c2)c1)N1CCOCC1 1506421922 KZGHMTPSEXGIMQ-KRWDZBQOSA-N 408.464 4.650 0 50 HJAA COc1cc2c(cc1OC)/C(=C/C(=O)Nc1ccc(Cl)cc1Cl)NC(C)(C)C2 816635 ASIJTVHWFVTYLV-YVLHZVERSA-N 421.324 4.915 0 50 HJAA COc1ccc(C(=O)[C@@H](OC(=O)c2ccc(C)c(NC(C)=O)c2)c2ccccc2)cc1 993119 XDGSYEQPTFEGEM-DEOSSOPVSA-N 417.461 4.743 0 50 HJAA CCc1ccccc1NCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 1163349 MZCWECSQIUEZLB-MQSUGXTHSA-N 408.501 4.511 0 50 HJAA c1ccc(CCN2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1 1297784 JPFCZGGWZXGDTO-UHFFFAOYSA-N 400.551 4.723 0 50 HJAA Cc1ncc(Cc2ccccc2)c(C2CCN(C(=O)/C=C/c3cccs3)CC2)n1 12197656 RNMCWXWJMQSPRH-MDZDMXLPSA-N 403.551 4.857 0 50 HJAA Cc1cccc(CN(C)C[C@H]2CCCN(CCc3cccc(C(F)(F)F)c3)C2)n1 12204853 CQHXXUBKGMOOTH-HXUWFJFHSA-N 405.508 4.795 0 50 HJAA COc1ccc(Nc2nnc(-c3ccc(Cl)cc3)c3ccccc23)cc1C(N)=O 18142889 WMPSNHVBQCGDQN-UHFFFAOYSA-N 404.857 4.801 0 50 HJAA Cc1ccc([C@H]2SC[C@@H]3C(=O)N(c4cc(C)ccc4OC(F)F)C(=S)N32)cc1 20606385 CXJBLOKRKAHSDA-CRAIPNDOSA-N 420.506 4.653 0 50 HJAA Cc1nc([C@@H](NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)n[nH]1 111117493 GORABBJIDJIIOE-HNNXBMFYSA-N 409.799 4.696 0 50 HJAA COc1cccc([C@@H](CNC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)N2CCCC2)c1 221971879 MBEAQTBJMBIDCP-SSBRRGFMSA-N 416.993 4.526 0 50 HJAA O=C(O)c1ccccc1COc1cccc(/C=C/c2nc3c(F)cccc3c(=O)o2)c1 328593153 JTDIQISKGDCQNY-VAWYXSNFSA-N 417.392 4.775 0 50 HJAA CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2C(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12 1857676485 IFFHFKMTCVPXJC-UODBTFMRSA-N 404.485 4.807 0 50 HJAA Cc1cc(N2CCC3(CC2)OCCc2cc(-c4ccc(CO)cc4)sc23)ccn1 1857712924 XACRJBBUNDMSDK-UHFFFAOYSA-N 406.551 4.679 0 50 HJAA CCOC(=O)c1ccc2c(c1)N(C(=O)C1c3ccccc3Oc3ccccc31)CCO2 1875343695 RKAKEHGIJCNUBO-UHFFFAOYSA-N 415.445 4.527 0 50 HJAA COC1CCC(CCNC(=O)c2sccc2NC(=O)c2ccccc2Cl)CC1 2325736971 IFGCJPAVSBCSSL-UHFFFAOYSA-N 420.962 4.979 0 50 HJAA CCc1cccc(CC)c1NC(=O)CN1CCC[C@@H](c2ccc(OC)c(OC)c2)C1 2325860436 IKBZFWJMECBEMB-OAQYLSRUSA-N 410.558 4.647 0 50 HJAA CCC(=O)Oc1ccc2c(=O)c(Oc3cccc(OC)c3)c(C(F)(F)F)oc2c1 1133934 OGTMMXMOCKDQNU-UHFFFAOYSA-N 408.328 4.928 0 50 HJAA biogenic COc1cc(/C=C/C(=O)Nc2ccc(OCc3ccccc3)cc2)cc(OC)c1OC 1151621 BZGFEWCUXYJEDZ-NTEUORMPSA-N 419.477 4.943 0 50 HJAA O=C(NC(=S)Nc1ccc(N2CCCCC2)cc1)c1ccc(Br)cc1 1186330 JEPUGIKHSKZUOY-UHFFFAOYSA-N 418.360 4.566 0 50 HJAA O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1)c1ccc(Cl)cc1 1205764 LREZFWGNLUBKCV-UHFFFAOYSA-N 409.898 4.719 0 50 HJAA O=P(NS(=O)(=O)c1ccc(Cl)cc1)(Oc1ccccc1)Oc1ccccc1 2029640 ICDPFMMCVFQIRB-UHFFFAOYSA-N 423.814 4.884 0 50 HJAA COCCOCC(=O)N1c2ccccc2[C@@](C)(c2ccc(Cl)cc2)CC1(C)C 2307672 RDWQGSWXUFLGKO-HSZRJFAPSA-N 401.934 4.824 0 50 HJAA CCSc1nnc2c(n1)O[C@@H](c1cc(Cl)c(O)c(OC)c1)Nc1ccccc1-2 2747191 AFVUGIBTMUOLFR-KRWDZBQOSA-N 416.890 4.521 0 50 HJAA Cc1ccc(CONC(=O)c2ccc(COc3ccccc3Br)o2)cc1 2794009 FDOLXCLRVDQLDM-UHFFFAOYSA-N 416.271 4.791 0 50 HJAA Cc1ccc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 2883699 ZUVUWLNMROPUTP-UHFFFAOYSA-N 410.461 4.581 0 50 HJAA CC(=O)Cc1nsc(NC(=O)c2oc(-c3ccc(Cl)cc3Cl)cc2C)n1 9331280 SYWVCAWRDQPBHT-UHFFFAOYSA-N 410.282 4.797 0 50 HJAA CN(C[C@H]1CCCN(CCc2ccc(Cl)cc2)C1)C(=O)c1cn(C)c2ccccc12 11662275 OEDFLGRUIRBTKL-HXUWFJFHSA-N 423.988 4.858 0 50 HJAA O=C(CCCc1ccc(Cl)cc1)N1CCC[C@@](CO)(Cc2ccc(F)cc2F)C1 12194888 SQBHANVARVGCOK-HSZRJFAPSA-N 421.915 4.785 0 50 HJAA Cc1ccc([C@@H](C)CCN2CCC(C(=O)Nc3cccc(-c4ccn[nH]4)c3)CC2)o1 12305794 PYSHQZNXQNXIRE-KRWDZBQOSA-N 406.530 4.822 0 50 HJAA Cc1nc2cc(OCc3cc(C(=O)N4CCC[C@H]4c4ccccn4)no3)ccc2s1 14979723 QOKCBCSCDAGMPA-FQEVSTJZSA-N 420.494 4.544 0 50 HJAA CCOC(=O)c1c(NC(=O)c2ccc(Br)s2)sc(C(C)=O)c1C 16400627 WXFQNUIKMIAPHY-UHFFFAOYSA-N 416.318 4.512 0 50 HJAA COc1ccc(C(=O)Nc2nnc(COc3ccc(Cl)cc3Cl)s2)cc1 137862442 JHWXCYBRFYTPPL-UHFFFAOYSA-N 410.282 4.685 0 50 HJAA C[C@@H](CCc1ccccc1)N[C@@H](C)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 239308848 GZWUEIKDXOKGJT-KZJKCEDCSA-N 422.056 7.177 0 50 HJAA CC(C)c1nc(C(=O)N2CCC[C@]3(CCc4cnc(-c5ccccc5)nc43)C2)cs1 1704337774 DKFITRWUXIEQNQ-DEOSSOPVSA-N 418.566 4.844 0 50 HJAA O=C(N[C@H](c1ccccc1)C1(CO)CCOCC1)c1ccc2c(c1)oc1ccccc12 2325794081 PVGONIVFVNNLLD-XMMPIXPASA-N 415.489 4.846 0 50 HJAA Oc1nc2ccccc2cc1-c1noc(Cc2ccc(Br)cc2Cl)n1 2325863361 GJTQMEIJQVYYNF-UHFFFAOYSA-N 416.662 4.997 0 50 HJAA COc1cccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C)cc2)N2NC=NC2=N3)c1 635857 TUPLZYHCEXMIBU-JWQCQUIFSA-N 422.488 4.808 0 50 HJAA Cc1cccc(NC(=O)c2ccc(NC(=O)C3(c4ccccc4)CCOCC3)cc2)c1 1128708 ORVPTIYWEIJQBY-UHFFFAOYSA-N 414.505 4.934 0 50 HJAA CCCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccc(Cl)cc1 2837629 GWDBNLUUNUIBLO-UHFFFAOYSA-N 416.934 4.748 0 50 HJAA CCOC(=O)c1sc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c(C(=O)OC)c1C 4651353 KLQPULFMFSDVQB-UHFFFAOYSA-N 419.543 4.565 0 50 HJAA COc1ccccc1-c1cc(C(=O)Nc2c(C)nn(Cc3ccc(C)cc3)c2C)no1 4880881 JNFTUZYZDDVXAW-UHFFFAOYSA-N 416.481 4.773 0 50 HJAA Cc1c(C(=O)NCCc2ccccn2)sc2ncnc(NCCC3=CCCCC3)c12 11785982 FAEWDXFUBJDVQS-UHFFFAOYSA-N 421.570 4.670 0 50 HJAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2nccs2)c1OC 23130095 YTEBOOZBUDCQQT-QFIPXVFZSA-N 405.523 4.789 0 50 HJAA Cc1cc(=O)c(C2=Nc3ccccc3S[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c(O)o1 137819114 RQWFNELXXMGVFN-LJQANCHMSA-N 408.435 4.920 0 50 HJAA C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(Oc4ccccc4-c4ccccc4)cc3)C(=O)[C@H]2C1 239347104 MCROCKJEYQBINN-DKLXNKCPSA-N 411.501 6.072 0 50 HJAA Cc1ccc(CC2(O)CCN(Cc3ccc(OCc4cccnc4)cc3)CC2)cc1 1875261523 ATOLHTALOGZMQU-UHFFFAOYSA-N 402.538 4.539 0 50 HJAA CCOc1ccc(NC(=O)CSc2nnc(SCc3ccccc3)s2)cc1 633396 RPXGPUSZYOBHRB-UHFFFAOYSA-N 417.581 4.960 0 50 HJAA COC(=O)c1c(NC(=O)c2ccccc2)sc(C(=O)Nc2ccc(C)cc2C)c1C 868958 IKBCDDVTRAETEZ-UHFFFAOYSA-N 422.506 4.965 0 50 HJAA Cc1cc2c3c(c1)[C@@]1(SCC(=O)N1c1ccc(F)cc1)C(=O)N3C(C)(C)C[C@@H]2C 1069739 YGRBMKXOAUNPHR-LFVRLGFBSA-N 410.514 4.699 0 50 HJAA CCOc1ccccc1C(=O)Nc1ccccc1NC(=O)c1ccccc1OCC 1116189 TVZGESWMPSWHGW-UHFFFAOYSA-N 404.466 4.989 0 50 HJAA CCOC(=O)CCc1c(C)c2ccc(OCc3c(F)cccc3F)c(C)c2oc1=O 1120231 HYMOEAWWHFGERV-UHFFFAOYSA-N 416.420 4.763 0 50 HJAA Cc1cccc(-n2c(SCC(=O)Nc3ccccc3)nnc2-c2ccccc2)c1 1144783 NPYDPHVAXQVTQH-UHFFFAOYSA-N 400.507 4.974 0 50 HJAA Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cccc(Cl)c2)cc1 1165503 XVANFEDYNNZCCE-UHFFFAOYSA-N 400.887 4.702 0 50 HJAA COc1ccc(Cl)cc1NC(=O)COc1ccc(Br)cc1Cl 1169093 DXLXZVUXKGJGIF-UHFFFAOYSA-N 405.075 4.782 0 50 HJAA C[C@@H](NC(=O)c1cc(-c2ccc(Cl)cc2Cl)on1)c1ccc2c(c1)OCO2 2799953 BDHGVZSGCIASCF-SNVBAGLBSA-N 405.237 4.868 0 50 HJAA CC(=O)Oc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c1 12140170 KQAWLPNYFONEIJ-UHFFFAOYSA-N 414.339 4.590 0 50 HJAA COc1cccc(-c2ccc(NC(=O)[C@H]3CCCN(Cc4ccncc4)C3)cc2)c1 12447862 JJQCOYLDZUBKNG-QFIPXVFZSA-N 401.510 4.608 0 50 HJAA COc1cccc(-n2cc(CN(C)Cc3cn(C)nc3-c3cccc(Cl)c3)cn2)c1 12709681 QEDJJWGIJCIXRR-UHFFFAOYSA-N 421.932 4.567 0 50 HJAA C(=C/c1ccco1)\CN(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@@H]1CCCO1 12756959 BCZZAPLMCNLTPJ-GEWAHEFESA-N 420.597 4.653 0 50 HJAA CC1C[C@H](C)N(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)[C@@H](C)C1 12849205 ZKWJNGGHUBLVSR-ZJOBFFGXSA-N 410.440 4.786 0 50 HJAA O=C(Nc1ccc(Oc2ccccc2F)cc1)[C@@H]1CCCCN1C(=O)c1ccccn1 14962594 GHBHHBGNSWBHNV-NRFANRHFSA-N 419.456 4.646 0 50 HJAA Cc1ccc(F)cc1CNC(=O)c1cccc(OC2CCN(C3CCCC3)CC2)c1 23158321 ILCYWQZHPXWVBY-UHFFFAOYSA-N 410.533 4.850 0 50 HJAA CCCC1([C@H](O)CCC[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)OC)CCC1 27639815 HOESNYASPMLJNB-UGESXGAOSA-N 410.595 4.568 0 50 HJAA in-vitro COc1cccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2c(F)cccc2Cl)c1 239412446 SRURWPSNHLRWPG-REWPJTCUSA-N 408.860 5.730 0 50 HJAA C[C@@H](NC(=O)Nc1cc(-c2cccc(Cl)c2)on1)c1ccc2c(c1)CCC(=O)N2 489534444 UFZHZSMWUJTAGE-GFCCVEGCSA-N 410.861 4.762 0 50 HJAA CC[C@@H](NC(=O)NCc1cc2c(s1)CCC2)[C@H](O)c1ccc(C(F)(F)F)cc1 1875259844 JSSXYIOBXYTOQF-SJLPKXTDSA-N 412.477 4.567 0 50 HJAA Cc1cccc(-c2nc3c(c(SCC(=O)NCc4ccccc4)n2)CCCC3)c1 643769 DWFLFJFQLPBFCD-UHFFFAOYSA-N 403.551 4.739 0 50 HJAA Cc1c(Cl)cccc1NC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3 1076321 FFSMFKWQIFPRFI-UHFFFAOYSA-N 419.959 4.556 0 50 HJAA O=C1Nc2ccc(S(=O)(=O)Nc3ccc4oc5c(c4c3)CCCC5)c3cccc1c23 1205458 HTSUWUDWBPZBQC-UHFFFAOYSA-N 418.474 4.831 0 50 HJAA COCCOCC(=O)N1c2ccccc2[C@](C)(c2ccc(Cl)cc2)CC1(C)C 2307673 RDWQGSWXUFLGKO-QHCPKHFHSA-N 401.934 4.824 0 50 HJAA CO[C@@](F)(C(=O)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(F)(F)F 3619656 GCNZZRQWQOMWSE-AWEZNQCLSA-N 414.138 4.961 0 50 HJAA CCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1ccc2c(c1)OCCO2 4284367 FXTRFWYJHCJYIP-UHFFFAOYSA-N 415.492 4.677 0 50 HJAA CCN(CC1CCN(CCc2ccccc2C)CC1)C(=O)c1cccc(F)c1F 12570846 QWQZEOSNUZCYDZ-UHFFFAOYSA-N 400.513 4.690 0 50 HJAA CC1(C)Cc2c(cnn2-c2ccccc2)[C@H](NCc2cccn2-c2nccs2)C1 12576957 JNGFSFKYBOAGLB-HXUWFJFHSA-N 403.555 4.923 0 50 HJAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2occc2C)c1OC 12714014 AVRAJKFEFVDKGO-QFIPXVFZSA-N 416.477 4.874 0 50 HJAA Cc1cc(-n2cccn2)ccc1CN[C@@H]1CCCc2c1cnn2-c1cc(F)cc(F)c1 12759852 QINBLZNBYSSQBD-HSZRJFAPSA-N 419.479 4.812 0 50 HJAA CCOc1cc2c(cc1OCC)[C@@H](c1cc(Br)ccc1OC)CC(=O)N2 17092100 XNRDGLCDGUAXMP-ZDUSSCGKSA-N 420.303 4.729 0 50 HJAA NC(=O)CCN(Cc1ccccc1)C(=O)N1c2ccccc2Sc2ccccc21 20119817 WVMKVTJARGOFCY-UHFFFAOYSA-N 403.507 4.787 0 50 HJAA CN1CCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)C[C@@H]1c1ccccc1 20351101 BQVSECBBYKNYHP-XMMPIXPASA-N 424.548 4.739 0 50 HJAA Cc1nn2c(ncc3c(=O)n(Cc4ccccc4Cl)ccc32)c1-c1ccccc1 40387994 LMVYYISSLAAUJB-UHFFFAOYSA-N 400.869 4.721 0 50 HJAA CCn1cc(-c2c(-c3ccccc3)ncn2Cc2sc(COC)nc2C)c(C)n1 65406178 DSUNHEMQHZQXRO-UHFFFAOYSA-N 407.543 4.702 0 50 HJAA Cc1ccc(F)cc1NC(=O)Cn1cnc(-c2ccccc2)c1-c1c(C)n[nH]c1C 67850850 VDFMMEBOKADMNM-UHFFFAOYSA-N 403.461 4.643 0 50 HJAA COc1ccc([C@@H]2CCCCCN2C(=O)C[C@H]2c3ccccc3CCN2C(C)=O)cc1 247959251 UTHUQHFKSONOOV-DQEYMECFSA-N 420.553 4.675 0 50 HJAA CN(Cc1coc(-c2ccc(F)cc2)n1)[C@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O 248082407 CXNOADGZESBRKN-MOPGFXCFSA-N 407.272 4.878 0 50 HJAA Cc1ccc(-n2cnc(=O)n2CC(=O)c2ccc(-c3ccccc3)cc2)cc1Cl 1473040845 GYFSQPOENBICNW-UHFFFAOYSA-N 403.869 4.546 0 50 HJAA O=C(Nc1ccc(-n2cccn2)cc1)N1CC[C@@H](c2ccc(C(F)(F)F)cc2)C1 1875261161 QFGWNGIGODHSJP-MRXNPFEDSA-N 400.404 4.913 0 50 HJAA CCOc1ccccc1NC(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 864991 BRIPRQAPSFTMHV-MRXNPFEDSA-N 410.417 4.546 0 50 HJAA Cc1cc(=O)oc2cc(OCc3ccc(S(=O)(=O)c4ccccc4)cc3)ccc12 1129759 IDZLCGTVKQAQGS-UHFFFAOYSA-N 406.459 4.513 0 50 HJAA COc1ccc(OC)c(-c2nc(Nc3ccccc3Cl)sc2CC(=O)O)c1 1175552 XKDQUQMXHJPJSJ-UHFFFAOYSA-N 404.875 4.851 0 50 HJAA O=C(COc1ccccc1Cl)NCc1cn(-c2ccccc2)nc1-c1ccccc1 2764715 FTVHKRGFRXFSRL-UHFFFAOYSA-N 417.896 4.888 0 50 HJAA CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccc(C)cc1 2846448 XIBAACGKLIWRLF-UHFFFAOYSA-N 412.584 4.771 0 50 HJAA O=C(CSc1nc(-c2ccco2)n[nH]1)N1c2ccccc2Sc2ccccc21 4210412 QOZALNOHRPCVTH-UHFFFAOYSA-N 406.492 4.986 0 50 HJAA CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](Cc1ccccc1)C(=O)O 5909675 GBROUWPNYVBLFO-HSZRJFAPSA-N 401.462 4.563 0 50 HJAA biogenic,in-vitro CC[C@H](C)C(=O)NCc1nc(-c2cccc(NC(=O)c3cc(C)oc3C)c2)oc1C 11972983 JHJZFOYFHKSTRU-ZDUSSCGKSA-N 409.486 4.774 0 50 HJAA CC(C)c1csc(CN2CCC[C@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)n1 12000136 DCSUAZBNECOHOS-MRXNPFEDSA-N 421.557 4.853 0 50 HJAA CCOC(=O)[C@]1(Cc2ccccc2C)CCCN(C(=O)Nc2ccc(OC)cc2C)C1 12024377 CLEGBEDUQUIUMQ-VWLOTQADSA-N 424.541 4.732 0 50 HJAA COc1ccc(-c2nc(CN(C)[C@@H](C)c3ccc4c(c3)OCCO4)c(C)o2)c(OC)c1 14957147 DMFDXQYHMJNTHQ-HNNXBMFYSA-N 424.497 4.631 0 50 HJAA COc1ccc(N[C@H]2CCCN(C3CCN(c4ccccc4C)CC3)C2)cc1OC 39518956 BAYYHGOHOOFXPJ-NRFANRHFSA-N 409.574 4.558 0 50 HJAA COc1ccc(-c2nc(CN3CCOc4ccc(Cl)cc4C3)c(C)o2)c(OC)c1 55342700 WHPIOEMXTYRETG-UHFFFAOYSA-N 414.889 4.715 0 50 HJAA 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]3C[C@@H](O)[C@@]12C 253497500 ZHUOOEGSSFNTNP-DBJHSYGRSA-N 406.607 4.566 0 50 HJAA Cc1noc(C)c1CN1CCc2c(C(=O)NC3CCCCCCC3)csc2C1 426359949 PGIGNNVQNYELIS-UHFFFAOYSA-N 401.576 4.754 0 50 HJAA Cc1ccc(C)c([C@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C(F)(F)F)C(C)C)c1 1875346079 RRMNMDVCYGUUJN-PWRODBHTSA-N 407.476 4.694 0 50 HJAA O=C(CSc1nnc(Cc2ccccc2)o1)Nc1nc(-c2ccccc2)cs1 849777 ZKFRAPZALLWLEG-UHFFFAOYSA-N 408.508 4.515 0 50 HJAA CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCCCC1)c1ccccc1CC2 869981 JGWVBMHOYLTWLC-UHFFFAOYSA-N 421.541 4.894 0 50 HJAA biogenic COc1ccc(C(=O)Nc2ccc(N3CCC(C)CC3)cc2)cc1Br 1114155 NCZXLPBMNNRFQZ-UHFFFAOYSA-N 403.320 4.946 0 50 HJAA CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1cccc(C)c1 1148151 GXKDPUYRUQBJGA-UHFFFAOYSA-N 400.935 4.966 0 50 HJAA Cc1ccc(CN2C(=O)[C@@](O)(c3c[nH]c4ccccc34)c3cc(Cl)ccc32)cc1 2841696 HEZHRKTUWLDQLK-DEOSSOPVSA-N 402.881 4.912 0 50 HJAA CCc1cc(Br)cc(C)c1NC(=O)[C@H]1CC(=O)N(c2ccc(C)cc2)C1 2853234 SCKJQRVCNPGWDT-INIZCTEOSA-N 415.331 4.620 0 50 HJAA Cc1ccc(C(=O)N/C(=C/C=C/c2ccccc2)C(=O)NCCc2ccccc2)cc1 3056051 QYKIYNDXLNMIBL-BNRRCSOKSA-N 410.517 4.681 0 50 HJAA O=C(CF)N[C@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl 3152451 XREQDWIYHVGYHX-VIFPVBQESA-N 402.002 4.553 0 50 HJAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)c2ccsc2)CC1 11753507 OQWQOHYRTVYAFV-UHFFFAOYSA-N 400.588 4.767 0 50 HJAA COc1ccc(CCN2CCC(CN(C)Cc3cccc4cccnc34)CC2)cc1 12386838 UWXBWKBQPADSHC-UHFFFAOYSA-N 403.570 4.630 0 50 HJAA CC1(C)Cc2c(cnn2-c2ccc(F)cc2)[C@H](NC2CCN(Cc3ccco3)CC2)C1 12591373 RRXBXQGCLKFMOB-HSZRJFAPSA-N 422.548 4.872 0 50 HJAA Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4cccc(F)c4)cc3)nn2)c(C)c1C 13009758 XZQYNCPXZJQFPF-UHFFFAOYSA-N 416.460 4.723 0 50 HJAA Cc1c([C@@H](C)NCc2nc(-c3ccc(Cl)cc3)no2)cnn1-c1cccc(F)c1 19300246 PTMSEPUPZPBOLJ-CYBMUJFWSA-N 411.868 4.874 0 50 HJAA CN(Cc1nc2ccc(Cl)cc2[nH]1)C(=O)[C@H](c1ccc(F)cc1)N1CCCCC1 1506426706 PYZYZGZTKGCTOY-NRFANRHFSA-N 414.912 4.541 0 50 HJAA CCCOc1ccc(CN2C[C@H](Cc3ccc4ccccc4n3)[C@@H](O)C2)cc1Cl 1616069205 QVPPNTNZZPMGPY-CVDCTZTESA-N 410.945 4.712 0 50 HJAA COc1ccc(-c2nc(-c3ccn(C(C)(C)C)c3)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1772491534 LJFHKZUNMOBZTI-UHFFFAOYSA-N 419.481 4.943 0 50 HJAA Cc1cnccc1N1CCC(C(=O)NCc2cccc(OC3CCCCC3)c2)CC1 1875261362 DWROKMMDGNRUGC-UHFFFAOYSA-N 407.558 4.634 0 50 HJAA O=C1C[C@@H](c2ccccc2NC(=O)c2cc3c(C(F)(F)F)cccc3s2)CN1 2325876237 OAFNMDXBBDJDDX-LLVKDONJSA-N 404.413 4.776 0 50 HJAA COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cccc(OC)c2)cc1 730350 QCNUNAPYQDOTQM-UHFFFAOYSA-N 401.418 4.933 0 50 HJAA COC(=O)c1c(NC(=O)c2cccc(Br)c2)sc2c1CC[C@@H](C)C2 934528 GYFUXDVEDONSAN-SNVBAGLBSA-N 408.317 4.674 0 50 HJAA Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3c(C)coc3C)c3cc(Cl)ccc32)cc1 1070965 SGUIQKGDBCUODK-XMMPIXPASA-N 423.896 4.866 0 50 HJAA O=C(CN1C(=O)S/C(=C\c2cc(Cl)ccc2O)C1=O)c1ccc(Cl)cc1 1165934 YEGIUVWCHGNSEM-PXNMLYILSA-N 408.262 4.618 0 50 HJAA COc1ccc(CCNC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1OC 1453664 SIDUGHILBYNWIY-UHFFFAOYSA-N 419.399 4.955 0 50 HJAA Cc1ccc(NC(=S)N2CCN(C(=S)Nc3ccc(C)cc3C)CC2)c(C)c1 2798515 NTAKZPQDGVENNS-UHFFFAOYSA-N 412.628 4.632 0 50 HJAA COc1ccc(NC(=O)Nc2ccn(Cc3cccc4ccccc34)n2)c(OC)c1 2858169 HVOSDHMLUJGQSJ-UHFFFAOYSA-N 402.454 4.746 0 50 HJAA O=C1CC[C@H](CCNCc2cccc(F)c2)N1CCc1nc(-c2ccccc2)cs1 12150404 LXGGUHAWWOXEPI-OAQYLSRUSA-N 423.557 4.663 0 50 HJAA CN(CCc1ccccn1)C(=O)CC[C@@H]1CCCN(Cc2c(F)cccc2Cl)C1 12317905 YKOKHINEZYKUNZ-SFHVURJKSA-N 417.956 4.567 0 50 HJAA CSc1ccc2cc(CN[C@H]3CCCc4ccccc43)c(N3CCOCC3)nc2c1 14990753 XJNMDBYMIPTSGG-QHCPKHFHSA-N 419.594 4.961 0 50 HJAA Fc1cccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=N3)c1 25783679 LOMYIKGLNOYMGK-XZOQPEGZSA-N 414.415 4.769 0 50 HJAA COc1ccccc1-c1noc(-c2cc3n(n2)C[C@H](c2ccc(Cl)cc2)OC3)n1 263616795 KOJVSYRLMLUJRB-LJQANCHMSA-N 408.845 4.534 0 50 HJAA COc1ccc([C@@H]2Cn3cnc(-c4nc(-c5ccc(Cl)cc5)no4)c3CO2)cc1 263617750 PKWWEVOEXACIPD-SFHVURJKSA-N 408.845 4.534 0 50 HJAA CCCc1ccc(-c2ccc(C(=O)N3CCC4(CC3)C[C@@](C)(O)CCO4)cc2)cc1 1704340643 KUXYMKNGTURFCN-VWLOTQADSA-N 407.554 4.842 0 50 HJAA CCC(=O)N[C@H](C(=O)N[C@@H](C)c1cc(Cl)ccc1Br)c1ccccc1 2325853274 KCYTYMBHTRVIQM-SGTLLEGYSA-N 423.738 4.547 0 50 HJAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1CCc1c[nH]c2ccccc12 894520 QMKDCEVLLJXKLS-HDLCADABSA-N 418.496 4.603 0 50 HJAA COc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCCC4)c3C)C2)cc1OC 1461229 WLUIPBIMWMOUJO-MRXNPFEDSA-N 411.498 4.743 0 50 HJAA Cc1cc(C)c(C(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)c(C)c1 2171057 DMBDSVAUFNAKHL-UHFFFAOYSA-N 421.353 4.866 0 50 HJAA O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 2552548 MXUDJLVVYPUBAZ-AWEZNQCLSA-N 400.809 4.800 0 50 HJAA CCCSc1nnc2c(n1)O[C@H](c1sccc1C)N(C(C)=O)c1ccccc1-2 2978221 QSNKVRIOQRXWPX-LJQANCHMSA-N 412.540 4.855 0 50 HJAA COc1ccc(C(=O)Nc2cc(C)c(O)c(-c3nc4ncccc4o3)c2)cc1Cl 7505078 CBWSDVLRDURFHJ-UHFFFAOYSA-N 409.829 4.818 0 50 HJAA Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CN(C)Cc1cn(C)nc1C 12022461 VEVWNBXIUCKREJ-UHFFFAOYSA-N 421.495 4.800 0 50 HJAA C[C@@H](NC(=O)c1ccc2oc(-c3ccc(C(F)(F)F)cc3)nc2c1)c1cnn(C)c1 12076511 GCEHEWMHUDCTBF-GFCCVEGCSA-N 414.387 4.738 0 50 HJAA O=C(NCc1cc(C2CC2)[nH]n1)c1ccc2oc(CCCc3ccccc3)nc2c1 12303114 VUIYPVNJILLLRO-UHFFFAOYSA-N 400.482 4.534 0 50 HJAA COc1cc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN23)ccc1OC(C)=O 12380029 NNUQPAZCUWYCPT-BWKNWUBXSA-N 414.461 4.863 0 50 HJAA COc1ccc(CCC(=O)N[C@H]2CCCc3c2cnn3-c2cccc(C)c2C)cc1 12386280 QFRNZWXKVKRYJA-QFIPXVFZSA-N 403.526 4.624 0 50 HJAA CCOC(=O)C[C@H]1CCCCN1Cc1nc(-c2cccc(C(F)(F)F)c2)oc1C 15065025 BWDOZHNZHDBRPE-QGZVFWFLSA-N 410.436 4.977 0 50 HJAA Brc1ccc2c(c1)c1cc(Br)ccc1n2CN1CCOCC1 19898307 SZPIGOMAZMVFQC-UHFFFAOYSA-N 424.136 4.609 0 50 HJAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@H]2NC(=O)CC1CCN(C(C)C)CC1 20994149 QUESWMCIWHQLPH-JOCHJYFZSA-N 422.617 4.821 0 50 HJAA Cc1ncc(CN2CCOc3c(O)cc(-c4csc5ccccc45)cc3C2)cn1 67689352 XGIGWRGKHKWGAW-UHFFFAOYSA-N 403.507 4.767 0 50 HJAA C[C@@H](OC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1)C(=O)Nc1ccc(F)cc1 2325729662 VEXJDTJEYUVOEW-IWOOQVRJSA-N 424.403 4.736 0 50 HJAA Fc1ccccc1-c1ccc(CNC[C@@H]2CC(c3ccc4c(c3)CCO4)=NO2)s1 2325879546 YTUXTGNLUJECDH-KRWDZBQOSA-N 408.498 4.772 0 50 HJAA CCOC(=O)c1c(NC(=O)COc2ccccc2Cl)sc2c1CC[C@H](C)C2 636738 MTJXMHJOTBTKTQ-LBPRGKRZSA-N 407.919 4.721 0 50 HJAA Cc1ccccc1CSc1nnc(NC(=O)[C@H](C)Oc2ccccc2F)s1 1051338 PBOLKVIDUPVMCB-ZDUSSCGKSA-N 403.504 4.684 0 50 HJAA CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(Cl)cc2)N2C(=O)CSC2=N1 1135140 DDXVUTZMQRVCKJ-LJQANCHMSA-N 411.914 4.547 0 50 HJAA CCCCOc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)N2CCCCC2)cc1 2910529 HKVVPCSTNQPBMA-FCDQGJHFSA-N 406.526 4.649 0 50 HJAA O=c1[nH]c(-c2cccc(OCCOc3ccccc3)c2)nc2sc3c(c12)CCCC3 2984054 BTFXAWALCUPTHI-UHFFFAOYSA-N 418.518 4.988 0 50 HJAA CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4ccc(C)c(Cl)c4)c3)nn12 4808141 AQUOSLOVWVQWFZ-UHFFFAOYSA-N 411.918 4.938 0 50 HJAA COc1cc(Cl)c(CN(C)CC2CCN(Cc3ccc(C)o3)CC2)cc1OC 11999606 GNBXPPHZBSFXIN-UHFFFAOYSA-N 406.954 4.603 0 50 HJAA O=C1CC[C@@H]2CN(Cc3ccc4c(c3)Cc3ccccc3-4)CC[C@@H]2N1Cc1cccnc1 12167354 FNIUXLJOQDUWMY-KCWPFWIISA-N 423.560 4.666 0 50 HJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3cccc(C(C)=O)c3)C2)c(C)c1 12209030 GYSZPGRCWKWMOQ-FQEVSTJZSA-N 408.542 4.837 0 50 HJAA O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3ccc4c(c3)Cc3ccccc3-4)N3CCC[C@@]123 12429488 RNQNKKNGMODAHY-WSHBGFIESA-N 421.544 4.591 0 50 HJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3sccc3C)C2)cc1Cl 15066342 IIZRGIZOHCWZBA-HNNXBMFYSA-N 420.962 4.990 0 50 HJAA CCC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl 15856819 JITBQBLDKOYQNS-JTQLQIEISA-N 423.580 4.502 0 50 HJAA CC[C@H](C(=O)Nc1cc(C)cc(C)c1)n1ccc(C(=O)Nc2cc(C)cc(C)c2)n1 20617439 NELLOXYROBLQOO-JOCHJYFZSA-N 404.514 4.959 0 50 HJAA C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2cccc3ccccc23)cc1 22184978 JWNPXKSPHXDUKP-KRWDZBQOSA-N 408.523 4.655 0 50 HJAA COc1ccc(C2=NN3[C@H](c4cccc(F)c4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 239403156 RNYZHOIMWLEEBR-GGAORHGYSA-N 408.860 5.730 0 50 HJAA Cc1ccccc1[C@@H]1C[C@@H]1C(=O)NC1(c2noc([C@H]3CCCO3)n2)CCCCCC1 252510607 AQLWHUJTQSSPRN-SLFFLAALSA-N 409.530 4.699 0 50 HJAA O=C1Cc2cc(CCCC(=O)N3C[C@H](c4ccccc4)[C@H]4CCCC[C@H]43)ccc2N1 485584242 XKCUULRIPILLFV-CQOQZXRMSA-N 402.538 4.689 0 50 HJAA Cc1ccc(-c2csc3ncnc(N[C@@H](CO)C[C@H](O)c4ccccc4)c23)cc1 754082148 FSEGEXPWUPRBAB-QUCCMNQESA-N 405.523 4.563 0 50 HJAA Cc1ccc(C2=CCN(C(=O)c3ccc4c(c3)C[C@@H](c3ccccc3)OC4=O)CC2)cn1 777770060 CDASWRAGMNUJNL-VWLOTQADSA-N 424.500 4.774 0 50 HJAA C[C@H](O)c1nc2ccc(NC(=O)c3ccc(CSc4ccccn4)cc3)cc2[nH]1 952987236 KWYJQOBKKUIYQY-AWEZNQCLSA-N 404.495 4.556 0 50 HJAA O=C(N[C@H]1CC[C@@H](Cc2ccccc2)C1)N(Cc1cccc(O)c1)[C@H]1CC[C@H](O)CC1 1469847654 RZAJTVZDCFYVCJ-BIHRQFPBSA-N 422.569 4.619 0 50 HJAA C[C@@H](COc1ccc(C(=O)O)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 1857780475 JMEWMQSOJVCECE-INIZCTEOSA-N 417.461 4.691 0 50 HJAA COCn1ncc(C)c1CN[C@@H](c1ccc(F)cc1)c1cccc(C(F)(F)F)c1 2325737451 YCZRJFDVPNBUSI-FQEVSTJZSA-N 407.411 4.833 0 50 HJAA NCc1cccc2ccc(C(=O)N3CCC[C@H]3c3nc4ccc(Cl)cc4[nH]3)cc12 2325822398 VGLKQRNHHHFSHK-NRFANRHFSA-N 404.901 4.806 0 50 HJAA CC1(C)C(=O)Nc2cc(C(=O)Nc3nc4ccccc4n3-c3ccccc3F)ccc21 2325841193 HXRODEPSMJGHSG-UHFFFAOYSA-N 414.440 4.647 0 50 HJAA COc1ccccc1NC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1C 936540 OPUPIAOGGAFQDD-UHFFFAOYSA-N 415.445 4.795 0 50 HJAA O=C(Nc1cccc(Cl)c1N1CCOCC1)C(c1ccccc1)c1ccccc1 1065335 CDCIXHJXYUMEKM-UHFFFAOYSA-N 406.913 4.947 0 50 HJAA CN(C)CCNC(=O)C12CC3C[C@@](c4ccccc4)(C1)C[C@@](c1ccccc1)(C3)C2 1217824 XHTLZSYSVCCMKU-SYDQXYDYSA-N 402.582 4.524 0 50 HJAA COC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OC)C1c1ccc(C(C)C)cc1 1459537 DXZJJFGYVRNFGT-UHFFFAOYSA-N 423.484 4.662 0 50 HJAA Cc1ccccc1C[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 2385819 YOSGJRFPFRIFNX-LJQANCHMSA-N 415.489 4.920 0 50 HJAA CC(C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2C)cc1 2841030 BFWWANNXEXSACU-UHFFFAOYSA-N 400.935 4.990 0 50 HJAA O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2ccc(F)cc2)N1CCc1ccccc1 2850907 AEKGTOIHFZMQJY-QFIPXVFZSA-N 417.411 4.859 0 50 HJAA O=C(CCc1ccccc1)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1 2858631 VKDLZUYIMKBYHJ-UHFFFAOYSA-N 400.457 4.969 0 50 HJAA O=C1[C@H](Oc2ccc(Cl)cc2)[C@H](c2cccs2)N1Cc1ccc2c(c1)OCO2 4686754 NSQOITFIJWAZQN-VQTJNVASSA-N 413.882 4.661 0 50 HJAA Cc1ccc(F)cc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1 9426925 RNEOWAJFTRFDFK-UHFFFAOYSA-N 419.485 4.508 0 50 HJAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN([C@H](C)Cc2cccc(C)n2)CC1 12303153 POPPUXDCGQUIIP-LJQANCHMSA-N 414.977 4.862 0 50 HJAA COC(=O)c1ccc(-c2nc(CN3CCC[C@@H](C(=O)c4cccs4)C3)c(C)o2)cc1 12431462 GJXMHZKBWYJNRY-GOSISDBHSA-N 424.522 4.593 0 50 HJAA O=C(c1cc(COc2ccc3ncccc3c2)on1)N1CCC[C@@H]1c1ccc(F)cc1 12448812 HTILNGQVSUUKMB-HSZRJFAPSA-N 417.440 4.918 0 50 HJAA c1ccc(-c2ccc(-c3cn4c5ccccc5n(CCN5CCOCC5)c4n3)cc2)cc1 19757173 WDTBSLLEZWATIH-UHFFFAOYSA-N 422.532 4.955 0 50 HJAA Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4C)N(c4ccccc4)O[C@H]3C2=O)c(C)c1 230044073 HFOLDOQWPQYRAR-RBZQAINGSA-N 412.489 4.663 0 50 HJAA C[C@@H]1[C@@H](NC[C@@H](O)COC(c2ccc(F)cc2)c2ccc(F)cc2)CCC[C@H]1C 239439267 ZRHSCMXFOILLCB-RZRCNZQPSA-N 403.513 4.846 0 50 HJAA CCOC(=O)c1c(NC(=S)Nc2ccc(OC)cc2)sc2c1CC[C@@H](C)C2 985936 PKLQCCKYPDXGGO-GFCCVEGCSA-N 404.557 4.867 0 50 HJAA COc1ccc(C(=O)N/C(=C/c2ccc(Cl)cc2)C(=O)NC2CCCCC2)cc1 1181932 KMVVRYVFHYFXPX-RCCKNPSSSA-N 412.917 4.568 0 50 HJAA O=C(O)COc1cccc(/C=C2/SC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c1 2999542 HUQQFHSFBZMMSC-VIZOYTHASA-N 424.261 4.698 0 50 HJAA Cc1c([C@H](C)[C@@H]2NC[C@@H](C)C[C@H]2O)ccc2c1C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C 3875407 MALFODICFSIXPO-KFKQDBFTSA-N 409.614 4.595 0 50 HJAA biogenic,in-vitro COc1cc(Cl)cc(/C=C/c2ccc3cccc(OC(C)=O)c3n2)c1OC(C)=O 4907355 GICBWHRYKVSOLW-CSKARUKUSA-N 411.841 4.918 0 50 HJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)c2ccccc2C)cc1 5091417 QJOHHTIGJLBJAE-UHFFFAOYSA-N 422.550 4.754 0 50 HJAA CN(C(=O)c1cc(COc2cccc3cccnc23)on1)[C@H]1CCCc2ccccc21 12052492 VAPNYGLPWOAPBV-QFIPXVFZSA-N 413.477 4.951 0 50 HJAA Cc1ccc2cc(CNCCc3ccc(O)cc3)c(=O)n(CCc3ccccc3)c2c1 12279026 OHLJRUVVTUXFSP-UHFFFAOYSA-N 412.533 4.591 0 50 HJAA O=C(CC[C@H]1CCCN(Cc2cccc(-n3cccn3)c2)C1)Nc1ccccc1F 12298079 LYUZXKUTGHZMPM-LJQANCHMSA-N 406.505 4.642 0 50 HJAA O=C(CC[C@H]1CCCN(Cc2cnn(-c3ccccc3)c2)C1)Nc1ccccc1F 15065453 QRQRYXVOQZMECE-LJQANCHMSA-N 406.505 4.642 0 50 HJAA Cc1oc(-c2cccc3ccccc23)nc1CN1CCNC(=O)[C@@H]1c1cccc(F)c1 39516277 WNRNZUGRWNVTGK-QHCPKHFHSA-N 415.468 4.615 0 50 HJAA COC(=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(-c4ccc(F)cc4)nc3c2)cc1 195676640 YUXGNYHHPHKULK-UHFFFAOYSA-N 404.401 4.800 0 50 HJAA COC(=O)/C=C1\CC[C@@H]2[C@H]3CC=C4C=C(N5CCCC5)CC[C@]4(C)[C@@H]3C(=O)C[C@]12C 257358873 WWWFGNPHCWUJER-BSJNAQLTSA-N 409.570 4.817 0 50 HJAA Cc1ccccc1-c1nnc(C)n1-c1ccc(Oc2ncnc3c2ncn3C2CC2)cc1 431417070 GSSYFXSNHLAJBV-UHFFFAOYSA-N 423.480 4.818 0 50 HJAA COc1ccccc1-c1ncc(CN2CCC([C@H](O)c3cccs3)CC2)s1 952978514 QUDHOCQPJAWWFW-FQEVSTJZSA-N 400.569 4.826 0 50 HJAA O=C(N[C@@H]1C[C@@H]1c1c(F)cccc1F)[C@H](c1ccccc1)n1cnc2ccccc21 1875259009 RDFIUAHXOUEBSG-YBVWCTEOSA-N 403.432 4.576 0 50 HJAA C[C@]12CCCC(=O)N1c1ccccc1-c1nc(-c3ccccc3Br)nn12 1875301764 SSHDUSXHKYESQS-FQEVSTJZSA-N 409.287 4.578 0 50 HJAA COC(=O)c1cc2c(s1)CCCN([C@H](C)C(=O)Nc1c(C)cccc1C(C)C)C2 2325853566 UYFSAFSKQJKERZ-MRXNPFEDSA-N 414.571 4.742 0 50 HJAA CCCC(=O)NC(=S)Nc1ccc2oc(-c3ccccc3Br)nc2c1 724351 HKPVMDZJBZOVGY-UHFFFAOYSA-N 418.316 4.870 0 50 HJAA CC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C)c(C)c2)C3=O)cc1 828984 VOWXKWNUIQCCPK-UHFFFAOYSA-N 412.445 4.559 0 50 HJAA CC1(C)C(=O)[C@](C)(Cc2ccc(Br)cc2)C(=O)O[C@@H]1c1ccccc1 1151008 XQFLKNARSCCVNV-UTKZUKDTSA-N 401.300 4.891 0 50 HJAA CCc1ccc(NC2=NC(=O)C[C@@H](C(=O)Nc3cccc(Cl)c3Cl)S2)cc1 1156398 AFDJNQAQDVDZQX-HNNXBMFYSA-N 422.337 4.995 0 50 HJAA COc1ccc(C(=O)Oc2ccc3oc(-c4ccccc4)cc(=O)c3c2)cc1OC 1977908 KCQCZDHYCXJXIK-UHFFFAOYSA-N 402.402 4.696 0 50 HJAA O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=S)N1Cc1ccccc1 2091371 KQHVBWOSAYSHTI-VWNXMTODSA-N 423.541 4.811 0 50 HJAA biogenic COc1cc(CNCCCO)cc(Cl)c1OCc1ccc(Cl)cc1Cl 2846025 JHCZPWNVYLNEIC-UHFFFAOYSA-N 404.721 4.706 0 50 HJAA COc1ccc2c(c1)c(=O)c(C(=O)c1ccc(C)cc1)cn2Cc1ccccc1F 4936910 VRKFOBJLYOXLNS-UHFFFAOYSA-N 401.437 4.737 0 50 HJAA CCc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(OC)c(OC)c2)cc1 5065502 YJGIAYSWESCDKE-UHFFFAOYSA-N 404.466 4.771 0 50 HJAA CC1CCN(c2ccc(NC(=O)COCc3cc(-c4cccs4)on3)cc2)CC1 6876606 BAUPQCFCXCMNJW-UHFFFAOYSA-N 411.527 4.795 0 50 HJAA CCC(=O)N(CCN(C)C)Cc1cc2cc3c(cc2nc1-c1cccc(C)c1)CCC3 11783471 NUVMMCXZAHSJSR-UHFFFAOYSA-N 415.581 4.999 0 50 HJAA C[C@@H](CNC(=O)CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1)c1ccccc1 12099146 DABTXOWXAYYZIS-CCLHPLFOSA-N 414.549 4.731 0 50 HJAA O=C(NC[C@@H]1Cc2cc(Cl)cc(-c3ccc4[nH]ccc4c3)c2O1)c1cccnc1 12121910 HRHLDVNXMXYATM-IBGZPJMESA-N 403.869 4.617 0 50 HJAA O=C(O)[C@@H]1CCCN(CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1 13729385 UFHSGXOXBRCZTN-QGZVFWFLSA-N 408.325 4.896 0 50 HJAA CC(=O)NC[C@H]1CCCN(Cc2cn(-c3ccc(C)cc3)nc2-c2cccc(C)c2)C1 14971619 FVMRFVVMUJEFJC-JOCHJYFZSA-N 416.569 4.504 0 50 HJAA Clc1ccc(CN2CCC[C@H](NC3CCN(CCc4ccccc4)CC3)C2)cc1 20779578 CJCBKRWIGJVWPD-VWLOTQADSA-N 412.021 4.601 0 50 HJAA O=C(c1ccc2nc(C3CCCCC3)oc2c1)N1CCN(Cc2cccs2)CC1 20905719 IQQGQMVVQWNTQR-UHFFFAOYSA-N 409.555 4.895 0 50 HJAA Oc1ccc(CN(CC2CCN(C3CCCC3)CC2)C[C@H]2CCCO2)cc1Cl 67833448 JNJOCXNHJNCIRH-OAQYLSRUSA-N 406.998 4.681 0 50 HJAA C[C@@]1(c2cccc3ccccc23)NC(=O)N(Cc2ccc(Cl)nc2Cl)C1=O 170617545 NCCIGUYWVLKFMT-FQEVSTJZSA-N 400.265 4.509 0 50 HJAA C[C@H](CCC(=O)O)[C@@H]1CC[C@H]([C@@H]2CC[C@@H]3CCCC[C@]3(C)[C@@H]2C(=O)O)[C@]1(C)C(=O)O 254909199 YNMXEGGDGUBZKG-YASDWRBNSA-N 422.562 4.912 0 50 HJAA C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(N(C)C)cc1)OCCO3 915305187 RSXJQIXIWNLCQP-QGZVFWFLSA-N 421.541 4.944 0 50 HJAA O=C(Nc1ccc(CCN2CCSCC2)cc1)c1cccc(CN2CCCCC2)c1 1442549410 JFEZMQVHIMCODZ-UHFFFAOYSA-N 423.626 4.516 0 50 HJAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3Cl)cc2)cc1 1110642 UWIATEIOBRLYEW-UHFFFAOYSA-N 400.887 4.702 0 50 HJAA CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2cccc3ccccc23)NC(=S)N1 1162309 UGDSSONNUWEYAB-QFIPXVFZSA-N 401.535 4.888 0 50 HJAA O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 2567688 RNNKPNPLIMFSDY-JOCHJYFZSA-N 421.880 4.874 0 50 HJAA in-vitro NC(=O)c1c(NC(=O)COc2ccc3ccccc3c2)sc2c1CCCCCC2 2745276 TXZOEUXXLLEOAW-UHFFFAOYSA-N 408.523 4.677 0 50 HJAA CC(C)c1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 4954571 QOHCQJVOBRREOS-UHFFFAOYSA-N 422.447 4.683 0 50 HJAA COc1cccc(CN2CCC[C@]3(CCN(C(=O)c4cc5ccccc5o4)C3)C2)c1 12703771 DQHCSDACSRHIPX-VWLOTQADSA-N 404.510 4.570 0 50 HJAA Cc1nc(N2CCC[C@@H](NCc3c(F)cccc3F)CC2)nc2ccc(F)cc12 14988945 WGCBEDSESDNIFF-MRXNPFEDSA-N 400.448 4.504 0 50 HJAA O=C(Nc1cccc(Br)c1)C1CCN(C(=O)c2cccc(Cl)c2)CC1 16193614 GFOFCXWHRJZSAE-UHFFFAOYSA-N 421.722 4.593 0 50 HJAA CSc1ccc(S(=O)(=O)Nc2ccc(C(C)C)cc2)cc1C(=O)N1CCCC1 16649620 MMDVYXPQSLHJMY-UHFFFAOYSA-N 418.584 4.569 0 50 HJAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccncc2)cc1OC 19892547 DFYUZZZPOQYICT-AUSIDOKSSA-N 421.884 4.995 0 50 HJAA CC(=O)c1cccc(NC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 20310997 QKEZHKFXFGJGHO-UHFFFAOYSA-N 413.521 4.828 0 50 HJAA CN(C)CCC[C@]1(c2ccccc2)C(=O)N(N(C)Cc2ccccc2)c2ccccc21 96027488 BHOAZPAQFNWNSU-HHHXNRCGSA-N 413.565 4.708 0 50 HJAA CC1=NN(c2ccccc2)[C@H]2O[C@@]3(C)C[C@@](C)(Oc4c3c(C)nn4-c3ccccc3)[C@@H]12 229925975 IEIBUZSTLRNBJL-INWJIATQSA-N 414.509 4.806 0 50 HJAA C[C@H](c1nc2ccccc2s1)N1CCN(C[C@@H](O)c2ccc(F)cc2Cl)CC1 774592229 OZOYBNRKYCTCNA-AUUYWEPGSA-N 419.953 4.501 0 50 HJAA COC(=O)C1=CC[C@@H](NC(=O)c2c(Cl)cccc2Oc2ccc(F)c(Cl)c2)C1 1461572751 JYDABAHFHBZRBK-GFCCVEGCSA-N 424.255 4.916 0 50 HJAA Cc1ncc2c(n1)[C@]1(CCCN(C(=O)Nc3ccc4c(c3)Cc3ccccc3-4)C1)CC2 2356154340 RILQRWMMZMICLW-AREMUKBSSA-N 410.521 4.868 0 50 HJAA C[C@@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1C)c1ccccc1 681348 KLAPKXCANBCPHW-GFCCVEGCSA-N 421.353 4.758 0 50 HJAA COc1cc2ccccc2cc1C(=O)Nc1ccccc1I 1146115 VAKJONCZOFIMBJ-UHFFFAOYSA-N 403.219 4.705 0 50 HJAA COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)cc1 1170253 HIJUDAMMMHFJFH-UHFFFAOYSA-N 417.490 4.939 0 50 HJAA COCCOC(=O)c1c(C)oc2ccc(OCc3ccccc3Br)cc12 1799059 WLMBNFJARNGQPH-UHFFFAOYSA-N 419.271 4.886 0 50 HJAA biogenic O=C(Nc1ccc2c(c1)OCO2)c1ccc(O[C@H](F)C(F)(F)C(F)(F)F)cc1 4783976 KQTFBFXOTWQVAN-HNNXBMFYSA-N 407.266 4.540 0 50 HJAA Cc1nn2c(N3CCN(C)CC3)cc(-c3ccccc3)nc2c1-c1ccc(Cl)cc1 5352244 FABLEPSBFXRXNF-UHFFFAOYSA-N 417.944 4.777 0 50 HJAA COCc1ccc(CN2CCC(n3c(C)nc4cc(C(F)(F)F)ccc43)CC2)o1 11789942 JVWYLSCBOMORMM-UHFFFAOYSA-N 407.436 4.940 0 50 HJAA C[C@H](CNC(=O)C1CCCCC1)Oc1cccc(CN(C)Cc2ccsc2)c1 12218129 BQNTZKKYENVFTF-GOSISDBHSA-N 400.588 4.844 0 50 HJAA CCn1c(SCC(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)nnc1C(C)C 17090402 UHWCXTJFNCJXHR-UHFFFAOYSA-N 415.588 4.893 0 50 HJAA O=C(NCC1(CCOCc2ccccc2)CC1)c1cccc(Oc2ccncc2)c1 471555075 JNKXNGHOAGFVFB-UHFFFAOYSA-N 402.494 4.991 0 50 HJAA Cc1ccc2nc(COC(=O)[C@H](c3ccccc3)c3ccc(Cl)cc3)cc(=O)n2c1 1352672009 VLMVAQVWNHVGOA-HSZRJFAPSA-N 418.880 4.532 0 50 HJAA CC(C)c1cc(S(=O)(=O)NCC2C[C@H]3CCC[C@@H]3C2)ccc1Br 1875357556 LLKIFLMDSFSZIO-HUUCEWRRSA-N 400.382 4.677 0 50 HJAA CC(=O)c1cn([C@@H](C)C(=O)N2CCC3(CC2)OCCc2sccc23)c2ccccc12 2356168250 WCDRZSCVXZQHPC-INIZCTEOSA-N 422.550 4.557 0 50 HJAA COc1c(Cl)ccc(Cl)c1C(=O)Nc1ccc(I)cc1 633808 JGBVNPKVLHWXBX-UHFFFAOYSA-N 422.049 4.859 0 50 HJAA O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1cccc(Cl)c1 944006 PDDWFFURAOLYQR-CQSZACIVSA-N 400.809 4.800 0 50 HJAA O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1F 2585883 LYKQNUSJPNQQLZ-QFIPXVFZSA-N 405.425 4.880 0 50 HJAA O=S(=O)(Nc1nn(Cc2cccc(F)c2)cc1Cl)c1ccc2ccccc2c1 2790044 JWOQRTQBSAQLRY-UHFFFAOYSA-N 415.877 4.678 0 50 HJAA Cc1ccc(OCc2nnc(SCC(=O)c3ccc(Br)cc3)o2)cc1 2841093 FNBFEUMBDWQAPU-UHFFFAOYSA-N 419.300 4.695 0 50 HJAA COc1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccccc2Cl)cc1 5122149 PNJVYSCHVDJLCH-RCCKNPSSSA-N 406.869 4.758 0 50 HJAA CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)NCc2ccccc2)CC1 11769477 ZVHMQDPTDGBTQX-UHFFFAOYSA-N 408.542 4.564 0 50 HJAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(=O)C2=CCCC2)CC1 12057274 ZTDYRAOUWYLJGB-UHFFFAOYSA-N 409.448 4.530 0 50 HJAA COc1cc(-c2cccc(OC)c2OC)cc2c1OCCN(Cc1ccsc1)C2 12571669 VWVDCVUIXQRQFG-UHFFFAOYSA-N 411.523 4.836 0 50 HJAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(CCc2ccccc2)CC1 13320849 XARAMEMJHWMYGJ-UHFFFAOYSA-N 411.855 4.751 0 50 HJAA CCc1c(C)sc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c1C(=O)Nc1ccccc1 17090001 UBECMZUKCDZGFT-SJORKVTESA-N 414.527 4.701 0 50 HJAA CCCCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1 17091979 NUGBBYCXQOPBBK-UHFFFAOYSA-N 419.616 4.915 0 50 HJAA CC(=O)c1ccc(NC(=S)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1 20310905 GQSAWFXXNGHBCH-UHFFFAOYSA-N 422.381 4.711 0 50 HJAA Cc1nn(CC(C)C)c(C)c1CC(=O)Nc1ccc(N2CCSCC2)c(Cl)c1 109747214 WDOQBDHPMLXUDB-UHFFFAOYSA-N 421.010 4.544 0 50 HJAA Cc1cc(C)n2ncc(-c3noc(-c4cc(-c5ccc6ccccc6c5)[nH]n4)n3)c2n1 904379063 CDTHDRWHYZBOTN-UHFFFAOYSA-N 407.437 4.606 0 50 HJAA CC(C)(C)[C@@H](Cn1ccnc1)NC(=O)Nc1ccc(OCc2ccco2)c(Cl)c1 2325729839 ZRMFAZGVCQTDBG-LJQANCHMSA-N 416.909 4.945 0 50 HJAA CC1CCC(Cc2nc(-c3cc4cc(Br)ccc4[nH]c3=O)no2)CC1 2325863163 XWEXTCDPCFEWMH-UHFFFAOYSA-N 402.292 4.709 0 50 HJAA CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1C 629284 PJLHXMDGZQAADM-IBGZPJMESA-N 419.308 4.749 0 50 HJAA CC(=O)c1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C(C)=O)cc3)c2)cc1 711824 YDEVPRPAJRNTES-UHFFFAOYSA-N 402.402 4.530 0 50 HJAA Cc1ccc2nc(-c3ccc(NC4=NS(=O)(=O)c5ccccc54)cc3)sc2c1 959639 PSRPRCZXLWDBRQ-UHFFFAOYSA-N 405.504 4.833 0 50 HJAA COc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2C)cc1 1145159 PNHZPAMRWDORQS-UHFFFAOYSA-N 423.325 4.528 0 50 HJAA COc1ccc(CSc2nnc(SCC(=O)Nc3cccc(C)c3)s2)cc1 1249945 ALVCIJYLLOCKAN-UHFFFAOYSA-N 417.581 4.878 0 50 HJAA CCN(CC)c1ccc2cc(-c3nnc(NCc4ccccc4)s3)c(=O)oc2c1 2868008 PGXYIJOJAMNRQP-UHFFFAOYSA-N 406.511 4.770 0 50 HJAA Cc1ccc(S(=O)(=O)NCCc2c(C)n(Cc3ccccc3)c3ccccc23)cc1 2939682 SWFMNKHBBKOUES-UHFFFAOYSA-N 418.562 4.827 0 50 HJAA O=C1c2n[nH]c(-c3ccccc3O)c2[C@H](c2ccc(Cl)cc2)N1Cc1ccco1 5343408 HVPVWMSNZNCZPF-NRFANRHFSA-N 405.841 4.774 0 50 HJAA aggregator O=S(=O)(Nc1nc2ccccc2nc1NCc1ccccc1)c1ccc(Cl)cc1 9012109 OFLHLLIVVLUQBX-UHFFFAOYSA-N 424.913 4.696 0 50 HJAA Cc1nc(C)c(CC(=O)N[C@H](C)c2cnn(-c3cccc4ccccc34)c2C)s1 12437656 WGEVSBGATPUIHA-CQSZACIVSA-N 404.539 4.827 0 50 HJAA COCCN(Cc1nc(C(C)C)cs1)CC1CCN(Cc2ccccc2F)CC1 12473085 CSLOXDUNVMHXOE-UHFFFAOYSA-N 419.610 4.766 0 50 HJAA COc1ccc(/C=C2\SC(=N)NC2=O)cc1OCc1ccc(Cl)cc1Cl 22238457 HLHRPGWDRBJFLC-APSNUPSMSA-N 409.294 4.720 0 50 HJAA CC[S@@](=O)c1nc(-c2cccc(OCc3ccccc3)c2)cc(C(F)(F)F)n1 95099975 NTDFYGSSDDMNHI-NDEPHWFRSA-N 406.429 4.869 0 50 HJAA in-vitro CCCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2ccccc21 100658542 RLJHZZHGILCQIO-UHFFFAOYSA-N 422.569 4.986 0 50 HJAA CC(C)C[C@@H](NC(=O)CC1(n2cccc2)CCSCC1)c1nc2ccccc2n1C 252492078 MBVWILJDPSHUSS-HXUWFJFHSA-N 424.614 4.891 0 50 HJAA O=C(CCCc1c[nH]c2ccccc12)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@@H]21 299754468 SCPFIOQUNAJIQW-ISRVLWJBSA-N 417.597 4.912 0 50 HJAA biogenic Cc1cccc(-c2nnc([C@H](C)N(C)CCC3CCN(c4ccncc4)CC3)o2)c1 771466100 ZLWQRPMNRDEWSD-IBGZPJMESA-N 405.546 4.740 0 50 HJAA Cc1ccc(-n2c(-c3ccccc3)cnc2SCc2cc(O)nc(O)n2)c(C)c1 1875252135 DWWYBPXOPBUVIJ-UHFFFAOYSA-N 404.495 4.650 0 50 HJAA CCCN1CCC[C@@]2(CCCN2C(=O)c2ccccc2Cc2ccc(C)cc2)C1=O 2356168971 QOVWGVFKQDCWGN-AREMUKBSSA-N 404.554 4.593 0 50 HJAA Cc1nc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)ccc1Br 1115763 PRGGPEQWEGZXJA-VIFPVBQESA-N 404.091 4.865 0 50 HJAA Cc1cc(C)cc(C[C@H](C(=O)Nc2ccc(C)c(Br)c2)[C@H](C)C(=O)O)c1 1423578 PFRJJVCAIFFXBR-YJBOKZPZSA-N 418.331 4.892 0 50 HJAA CCOc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(C)cc23)c2ccccc12 1427451 KCXXCTZZZUIRKE-UHFFFAOYSA-N 422.550 4.858 0 50 HJAA CCCCOc1cccc(C(=O)NC(=S)Nc2cc(OC)c(Cl)cc2OC)c1 2812202 XISJRELXNVKKGA-UHFFFAOYSA-N 422.934 4.663 0 50 HJAA COc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)O[C@@H]4CCC[C@@H]4C)c3C)C2)cc1OC 4148936 UCKFFBVDVCNULF-IYJAJMOOSA-N 411.498 4.598 0 50 HJAA CCc1c(C)sc(NC(=O)c2ccn(CC)n2)c1C(=O)Nc1ccc(Cl)cc1 6489829 TXWKWTZNEIDWSR-UHFFFAOYSA-N 416.934 4.993 0 50 HJAA CCc1ccc(O[C@@H](C)C(=O)Nc2sc3c(c2C(=O)OC)CC[C@@H](C)C3)cc1 6791717 AWQMTALBKUSJAN-KGLIPLIRSA-N 401.528 4.628 0 50 HJAA OC[C@@]1(Cc2ccc(F)cc2F)CCCN(Cc2cnc(-c3ccccc3)s2)C1 12442652 TXUPETBURFQWHJ-HSZRJFAPSA-N 414.521 4.906 0 50 HJAA CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 19418959 ZEWQUBUPAILYHI-UHFFFAOYSA-N 407.505 4.946 0 50 HJAA biogenic,fda C[C@H](Cc1cc(C(=O)N(C)CCc2nc3cc(Cl)ccc3[nH]2)on1)c1ccccc1 19885526 HWVFJCKQPHBSKV-OAHLLOKOSA-N 422.916 4.865 0 50 HJAA CC(C)NC(=O)[C@@H]1C[C@H](NC2CCCCCC2)CN1Cc1ccc2ccccc2c1 23339064 LECXXKZKIKWNSF-DQEYMECFSA-N 407.602 4.620 0 50 HJAA Oc1ccc(CN(CC2CCN(C3CCCC3)CC2)C[C@@H]2CCCO2)cc1Cl 67833447 JNJOCXNHJNCIRH-NRFANRHFSA-N 406.998 4.681 0 50 HJAA Cc1cc(NC(=O)c2ccco2)sc1C(=O)N1c2ccccc2N(C)CC[C@@H]1C 170639158 IUBIKDCNKJWJJQ-HNNXBMFYSA-N 409.511 4.777 0 50 HJAA Cc1ccc(S(=O)(=O)N2N=C(c3ccsc3)C[C@H]2c2cccc(F)c2)cc1 225782345 UANHTZUECMIFIZ-FQEVSTJZSA-N 400.500 4.736 0 50 HJAA O=C(Nc1cccc(Br)c1)[C@@H]1[C@H]2CC[C@@H]3[C@@H](CC[C@H]21)C3(Cl)Cl 239433780 YLNAXLXLRCUAOJ-KHMAMNHCSA-N 403.147 5.244 0 50 HJAA Cc1cc(OC(=O)[C@@H](CCC(C)C)NC(=O)OC(C)(C)C)c2c(C)cc(=O)oc2c1 253369935 KBXUOODGJMNSFG-MRXNPFEDSA-N 417.502 4.645 0 50 HJAA Fc1ccc([C@H]2Cn3cnc(-c4nc(-c5ccc(Cl)c(F)c5)no4)c3CO2)cc1 263617092 MARINNXHGHKIOO-QGZVFWFLSA-N 414.799 4.803 0 50 HJAA Cc1csc(-c2cccc(C(=O)N3CCC[C@@H](C(=O)c4ccc(F)cc4)C3)c2)n1 303805100 KFELXCRQNSZFQI-LJQANCHMSA-N 408.498 4.993 0 50 HJAA Cc1ccc(-c2cc(C(=O)N(Cc3ccccc3)[C@H]3COC(C)(C)C3)n[nH]2)cc1C 1453391698 BNAKSLBVTZLIEJ-OAQYLSRUSA-N 403.526 4.903 0 50 HJAA Cc1ccc(-c2cc(C(=O)NC3(c4cccc(Br)c4)CC3)n[nH]2)s1 1875321667 QJNTWPWVZIFUGU-UHFFFAOYSA-N 402.317 4.628 0 50 HJAA CCC(C)(C)CCS(=O)(=O)NC(=O)c1cc2ccccc2n1Cc1ccccc1 1875343905 XYXYIMZJJQUORK-UHFFFAOYSA-N 412.555 4.576 0 50 HJAA COc1cccc(C(=O)NC(=S)Nc2nc(-c3ccc(Cl)cc3)cs2)c1 1173309 WEDBUSRADLVZEL-UHFFFAOYSA-N 403.916 4.599 0 50 HJAA O=C(N[C@@H](Nc1cccc(C(F)(F)F)c1)C(=O)c1ccccc1)c1cccs1 1452576 OPANWOWBQYLXJG-GOSISDBHSA-N 404.413 4.818 0 50 HJAA CCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl 2678316 PZVLNXQNMZIAIJ-AWEZNQCLSA-N 410.798 4.756 0 50 HJAA COc1ccc(-c2cc(-c3cccs3)nc3sc4c(=O)[nH]c(O)nc4c23)cc1 4643079 YIUPWBLCJNPBPJ-UHFFFAOYSA-N 407.476 4.643 0 50 HJAA Cc1ccc(-n2cc(C(=O)OCc3ccc(F)c(F)c3)c3ccccc3c2=O)cc1 8600265 LHBQFTGOSQNVSR-UHFFFAOYSA-N 405.400 4.934 0 50 HJAA Cc1ccc(NC(=O)COc2ccccc2)c(NC(=O)COc2ccccc2Cl)c1 9225073 MTIVVBFMVADFLK-UHFFFAOYSA-N 424.884 4.683 0 50 HJAA CN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccccc2F)C1=O 9311440 UJQCESACLCSJDE-SXGWCWSVSA-N 422.275 4.833 0 50 HJAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3ccc4cc[nH]c4c3)C2)c(C)c1 12075137 YEZSFLUFJIBNLG-GOSISDBHSA-N 419.525 4.756 0 50 HJAA O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(Cc2ccc(Cl)s2)CC1 13324713 LOCPSEFXGBVRAR-UHFFFAOYSA-N 403.857 4.770 0 50 HJAA CCn1ncc(-c2cc(C(F)(F)F)c3c(-c4ccc5c(c4)OCO5)noc3n2)c1C 20605569 GTLSVLCOOWURHO-UHFFFAOYSA-N 416.359 4.829 0 50 HJAA Cc1ccccc1-c1ncc(CN[C@@H](C)c2cnn(-c3cccc(F)c3)c2C)cn1 55343090 MIGOMXHXKUFBTM-KRWDZBQOSA-N 401.489 4.936 0 50 HJAA CCCC[C@H](CC)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2ON1c1ccccc1 226991169 XMMKDNVRLXROGB-FBEWHJACSA-N 410.489 4.721 0 50 HJAA C[C@@]12CC[C@@H]3C[C@]1(C(=O)OCc1ccccc1)N(C(=O)/C=C/c1ccccc1)C[C@]32C 253390750 LAPJIIZPXJTORT-UYJNYCFOSA-N 415.533 4.851 0 50 HJAA COc1ccc(C(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)cc1F 631220 XUFBTMSEJRBFTN-UHFFFAOYSA-N 404.393 4.869 0 50 HJAA biogenic O=C(NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1)c1cc2ccccc2o1 678309 IQLZUKMZCCZYIC-UHFFFAOYSA-N 414.446 4.763 0 50 HJAA Cc1cc2oc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)c(C)c2cc1C 1130757 KYRAFZWMIREFMO-UHFFFAOYSA-N 414.508 4.624 0 50 HJAA CCOC(=O)COc1cc2oc(C)c(Oc3ccccc3F)c(=O)c2cc1CC 1153475 MFSMDMZJJRXIIX-UHFFFAOYSA-N 400.402 4.537 0 50 HJAA O=C(Nc1ccn(Cc2ccccc2F)n1)c1ccc(COc2ccc(F)cc2)o1 2743802 WYACSFHGHXDCJV-UHFFFAOYSA-N 409.392 4.634 0 50 HJAA O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1 3810860 OLNTVTPDXPETLC-XPWALMASSA-N 409.432 4.888 0 50 HJAA biogenic,fda CC(=O)c1ccccc1-c1ccc2c(c1)C[C@@H](CNC(=O)c1ccc(F)cc1F)O2 11968082 GFJTVCVJRVTGMG-SFHVURJKSA-N 407.416 4.568 0 50 HJAA COc1ccc(N[C@@H]2CCCN(C(=O)c3cc(C4CC4)nc4ccccc34)C2)cc1 12432763 OZGVLQWWDVLKRA-LJQANCHMSA-N 401.510 4.838 0 50 HJAA CCC(=O)OC[C@@]12CO[C@H](c3ccccc3OC(=O)CC)[C@@H](C(C)=C[C@@H]1C)[C@@H]2C 12660497 SILOCWNFXQCZOK-JEUWSDKYSA-N 400.515 4.861 0 50 HJAA biogenic Cc1nnc(-c2cccc(NC(=O)C3CCN(Cc4ccccc4F)CC3)c2)s1 15064791 XUDBCOOAVCANTB-UHFFFAOYSA-N 410.518 4.503 0 50 HJAA O=C(c1ccncc1)N(Cc1cccc(OCc2ccsc2)c1)C[C@@H]1CCCO1 15072590 IQGUAGHYHRCEPU-QFIPXVFZSA-N 408.523 4.544 0 50 HJAA COc1ccc(N[C@H]2CCCN(C(=O)CCCc3ccc(Cl)cc3)C2)cc1OC 15079745 ICUWDFBKMNUWHU-FQEVSTJZSA-N 416.949 4.783 0 50 HJAA COc1cccc2c(C)cc(S[C@H](C)C(=O)Nc3ccc(NC(C)=O)cc3)nc12 16624979 XLCYHWZCEDYLRO-CQSZACIVSA-N 409.511 4.630 0 50 HJAA O=C(NCCCc1ccccc1)[C@H]1CC12CCN(Cc1cc3ccccc3[nH]1)CC2 19739538 QSVJDYACDNKPKL-HSZRJFAPSA-N 401.554 4.519 0 50 HJAA O=C(CC[C@@H]1CCCN(c2ccc(C(F)(F)F)cn2)C1)NCc1ccccc1F 20538579 SLFMILOSCVRBIW-HNNXBMFYSA-N 409.427 4.553 0 50 HJAA c1cncc(CN(Cc2ccc3c(c2)OCO3)Cc2ccc([C@H]3CCCO3)s2)c1 55099439 IFSWHDWUWPBRHW-OAQYLSRUSA-N 408.523 4.926 0 50 HJAA O=C(Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)[C@@H]1CSCCS1 170652156 KQGIMCUXJVEPEG-ZDUSSCGKSA-N 404.504 4.540 0 50 HJAA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1c1ccc(Sc2ccc(Cl)cc2)cc1 239135305 LAKVKYNDFCWXOZ-POHNSKBLSA-N 407.922 5.049 0 50 HJAA C[C@H](Oc1ccccc1)c1nc2ccccc2n1CC(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 239439366 ZUVQMTWYRSFTPO-SPNOPHAYSA-N 417.553 5.117 0 50 HJAA O=C(c1cc2ccccc2n1Cc1ccccc1)N1CCC[C@@H]1[C@H]1CCCC[C@H]1O 252536317 IDTHMDWBUCJNHP-GZGNHOFSSA-N 402.538 4.845 0 50 HJAA CCN1CCC[C@@]2(CCCN(C(=O)c3ccc(Oc4ccc(OC)cc4)cc3)C2)C1 952980742 RWYKEZQBEROWIU-RUZDIDTESA-N 408.542 4.826 0 50 HJAA COCCNc1noc(-c2ccc(Cl)cc2)c1C(=O)N1CCC[C@@H](C(C)C)C1 1704310494 YPWPJWFFDBFTBY-MRXNPFEDSA-N 405.926 4.562 0 50 HJAA CCc1ccc(C(C)(C)CNC(=O)c2ccc(=NCCCOC3CCCC3)[nH]c2)cc1 1875325832 VATQSQHCZQUZPS-UHFFFAOYSA-N 423.601 4.535 0 50 HJAA COc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)c3ccccc3n2)cc1 995028 IMYZNQYTUKDRTQ-UHFFFAOYSA-N 412.445 4.569 0 50 HJAA O=C(Nc1cccnc1)c1cc(-c2cccnc2)nc2ccc(Br)cc12 1073964 FTNSRSTZEPZAOA-UHFFFAOYSA-N 405.255 4.707 0 50 HJAA CCC(=O)c1ccc(OC[C@H](O)CN(CCc2ccccc2)Cc2ccccc2)cc1 4811078 RQDZLDRYAKHKPP-RUZDIDTESA-N 417.549 4.764 0 50 HJAA COc1ccc(CN2CCN(c3ccccc3F)CC2)cc1OCc1ccccc1 4980970 WSNGMCJYSLUZDS-UHFFFAOYSA-N 406.501 4.736 0 50 HJAA COc1ccccc1C(=O)NC[C@@H](C)Oc1cccc(CN(C)Cc2ccsc2)c1 11973737 DIYKCLKPRKVIOK-GOSISDBHSA-N 424.566 4.586 0 50 HJAA O=C(c1ccccn1)N(Cc1cccc(OCc2ccsc2)c1)C[C@H]1CCCO1 12039082 BBCOYSUJDLTUAI-OAQYLSRUSA-N 408.523 4.544 0 50 HJAA Cc1cc(F)ccc1NC(=O)CC[C@H]1CCCN(Cc2cccc(-n3cccn3)c2)C1 12300713 BPOIHWKDOKZBLJ-HXUWFJFHSA-N 420.532 4.951 0 50 HJAA CCCCN(Cc1ccccc1)C(=O)c1cn(Cc2cccc(C(F)(F)F)c2)nn1 12429269 GXXSPGHNSSXWOV-UHFFFAOYSA-N 416.447 4.788 0 50 HJAA CC(=O)c1cc(CC(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccn2)cs1 12443207 GJOVJFXMCAWRLG-XMMPIXPASA-N 415.518 4.544 0 50 HJAA CCn1cc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2ccc(F)c(OC)c2)c(C)n1 13595700 DPXMBHSCQSNZNF-RUZDIDTESA-N 418.516 4.988 0 50 HJAA COc1ccc(CN2CC[C@@H](N(C)Cc3cc4ccccc4s3)CCC2=O)cc1 15000213 DTMZTTKBKUGPES-FQEVSTJZSA-N 408.567 4.923 0 50 HJAA COc1ccc(-n2cc(CNCC3CCOCC3)c(-c3ccccc3Cl)n2)cc1 15062276 KECZKRTZTBUSFC-UHFFFAOYSA-N 411.933 4.718 0 50 HJAA Cc1nn2c(ncc3c(=O)n(-c4ccc(F)c(Cl)c4)ccc32)c1-c1ccccc1 19818799 NSRQFEIXGMDVRC-UHFFFAOYSA-N 404.832 4.801 0 50 HJAA CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N(C(=O)NC1CCCCC1)C1CCCCC1 71770759 VPVOAXHHFCOOQO-LJQANCHMSA-N 421.582 4.590 0 50 HJAA CC(C)(C)c1ccc(C(=O)[Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 169794781 QSHGPIIQYWARTK-UHFFFAOYSA-N 420.628 4.876 0 50 HJAA Cc1cc(C)cc(CS(=O)(=O)Nc2noc(-c3ccccc3)c2Br)c1 241515482 OFTOAYZDMCIHFP-UHFFFAOYSA-N 421.316 4.663 0 50 HJAA Cc1ccc(C[C@H](Nc2nc(O)c3cnn(-c4ccccc4)c3n2)c2ccccn2)cc1 301401993 QVUBGQUEFCCPMM-QFIPXVFZSA-N 422.492 4.620 0 50 HJAA C[C@@H](NC[C@H](CO)Cc1cc(F)c(F)c(F)c1)c1cccc(-c2ccncc2)c1 447607121 PYDHJTZCRKIEMI-NVXWUHKLSA-N 400.444 4.668 0 50 HJAA Cc1nc(C2CCN(Cc3ccccc3OCc3c(F)cccc3Cl)CC2)n[nH]1 825261533 DIKOTRZNWLPTDI-UHFFFAOYSA-N 414.912 4.864 0 50 HJAA COc1ccc(-c2ccncc2)cc1NC(=O)NC[C@@H](O)c1ccc(C(C)(C)C)cc1 1875341509 WAOUZOGKAYBJDD-JOCHJYFZSA-N 419.525 4.910 0 50 HJAA COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1 1123511 VIXODTJWCALXOH-UHFFFAOYSA-N 416.886 4.925 0 50 HJAA O=C(CSc1nc2c(c(C(F)(F)F)n1)CCCCC2)NCCC1=CCCCC1 1144550 QJNDWAGIQQZMQI-UHFFFAOYSA-N 413.509 4.863 0 50 HJAA CC(C)(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1 2826400 OFDJWXCOMWIIBL-UHFFFAOYSA-N 416.521 4.932 0 50 HJAA O=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)N1CCOCC1 2860987 MUZYMFWCTKVXSG-UHFFFAOYSA-N 422.535 4.951 0 50 HJAA CC1CCN(C(=O)Cn2cc(SCC(=O)Nc3ccccc3)c3ccccc32)CC1 6867487 KRNLBYLPFGJFJP-UHFFFAOYSA-N 421.566 4.631 0 50 HJAA C[C@H](CNC(=O)c1ccc2oc(CCCc3ccccc3)nc2c1)Oc1cccnc1 11661127 KRXPIXZTWHXRLL-GOSISDBHSA-N 415.493 4.595 0 50 HJAA O=C([C@@H]1CC=CCC1)N1CCc2ccc(NC(=O)C3(c4ccccc4)CC3)cc2C1 11814588 ZHJPRNJYANAMDB-HXUWFJFHSA-N 400.522 4.598 0 50 HJAA Cc1nnc(-c2cccc(NC(=O)C3CCN(C[C@H](C)c4ccccc4)CC3)c2)s1 12373530 ITDTZAMJJCVYID-KRWDZBQOSA-N 420.582 4.968 0 50 HJAA CCOC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)Nc2ccccc2Cl)C1 15078818 RXPYBVBESMBSJW-QFIPXVFZSA-N 400.906 4.760 0 50 HJAA OCCOc1cccc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2ccc(F)cc2)c1 23129090 MKCSNCQRDIQPCW-SANMLTNESA-N 416.496 4.826 0 50 HJAA C[C@H](NC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)[C@H]1C[C@H]2CC[C@H]1C2 239309145 HFRNHJYJVOKNSJ-LMSASQNGSA-N 424.972 5.142 0 50 HJAA CCOc1cc(C(=O)N(C)C)ccc1NC(=O)N1C[C@H](c2ccccc2)[C@H]2CCC[C@@H]21 477108214 MNMBPTOSTRQVCP-SJBKTWHCSA-N 421.541 4.587 0 50 HJAA CCN(CC(=O)Nc1c(C)cccc1C)Cc1cc2cc(C(=O)O)sc2s1 2325850831 IWPHFYYIJZMDLW-UHFFFAOYSA-N 402.541 4.738 0 50 HJAA CC(=O)[C@@H](c1cccs1)N(C)C(=O)c1cc(C)n(-c2cccc(C(F)(F)F)c2)n1 2325899576 LSOLBCWCRQCCSK-SFHVURJKSA-N 421.444 4.663 0 50 HJAA Cc1coc(C)c1C(=O)C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21 1068532 RESATKFZKMRTLI-DEOSSOPVSA-N 423.896 4.600 0 50 HJAA CCCCOC(=O)c1ccc(N[C@@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl)cc1 2666994 BIFGBOBMJMYLNO-KRWDZBQOSA-N 423.768 4.914 0 50 HJAA O=C(COc1ccc2c(=O)c(-c3ccccc3)coc2c1)NCc1ccc(Cl)cc1 3227524 FITNQNDNSWHSQV-UHFFFAOYSA-N 419.864 4.809 0 50 HJAA C[C@@H]1CCCCN1C(=O)c1ccccc1NC(=O)c1ccc(Br)cc1 3623307 ARUFRGPDYVNOEB-CQSZACIVSA-N 401.304 4.716 0 50 HJAA Cc1cccc(C)c1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C 4189275 LIIKPOQQTBAFPW-FQEVSTJZSA-N 407.514 4.859 0 50 HJAA biogenic CCOC(=O)[C@]12C(=O)Oc3ccc4ccccc4c3[C@H]1[C@@]2(CC)C(=O)c1ccccc1 4629060 KFUVAVPTEKAKJX-MZBJOSPHSA-N 414.457 4.685 0 50 HJAA COCCC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cccc(C(F)(F)F)c1 11661783 YMVYJBVFBKILHC-NRFANRHFSA-N 402.416 4.697 0 50 HJAA CN(C[C@@H]1CCCN(CCc2ccc(Cl)cc2)C1)C(=O)c1cn(C)c2ccccc12 11662274 OEDFLGRUIRBTKL-FQEVSTJZSA-N 423.988 4.858 0 50 HJAA O=C(c1cc(C2CC2)n[nH]1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cc(F)ccc1F 11663671 IRHGBFHKBLAKII-QHCPKHFHSA-N 418.447 4.835 0 50 HJAA COc1cc(CN2CCC[C@@H](C(=O)c3ccccc3SC)C2)cc(Cl)c1O 12094222 IRJJYPKPZZBCRR-OAHLLOKOSA-N 405.947 4.871 0 50 HJAA CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2cc(F)ccc2F)CC1 12197768 VLLJCFMGTFSABH-UHFFFAOYSA-N 415.480 4.773 0 50 HJAA O=C(c1ccccc1OC1CCN(C2C3CC4CC(C3)CC2C4)CC1)N1CCCCC1 12373063 IESGETDLIJXRFK-UHFFFAOYSA-N 422.613 4.981 0 50 HJAA Cc1ccccc1CN1CCC(CN(Cc2cnn(C(C)C)c2)C[C@H]2CCCO2)CC1 12454563 URPPSBZMRYOYAQ-AREMUKBSSA-N 424.633 4.666 0 50 HJAA CCOC(=O)C1(CCc2ccccc2)CCN([C@@H]2CCN(Cc3ccccc3)C2)CC1 20232065 YKWQKHPARSDAEC-RUZDIDTESA-N 420.597 4.539 0 50 HJAA Cc1cc(N2CC[C@@]3(CCCN(Cc4ccccc4F)C3=O)C2)nc2ccccc12 426395157 JBMQFFAJNVILHO-VWLOTQADSA-N 403.501 4.701 0 50 HJAA O=C(COc1ccc(Br)cc1)Nc1ccc2oc(-c3cccnc3)nc2c1 1208343 MKCJVXXFUNIGBA-UHFFFAOYSA-N 424.254 4.670 0 50 HJAA COC(=O)C(C(=O)OC)[C@H](c1ccc(Cl)cc1)[C@@H](C(=O)c1ccccc1)C(C)C 2844183 IIQJROQGEGCPCM-RBUKOAKNSA-N 416.901 4.541 0 50 HJAA Cc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1 2942709 WCHREUSABQQCAG-UHFFFAOYSA-N 401.462 4.807 0 50 HJAA COc1ccc([C@@H](CNC(=O)c2oc3ccc(F)cc3c2C)N2CCCCC2)cc1 8867636 RLJPNDWEDCVUCZ-OAQYLSRUSA-N 410.489 4.846 0 50 HJAA Cc1ccsc1C(=O)N1CCC[C@@H](CCC(=O)NCc2ccccc2Cl)C1 11839280 SDBYRLBUSCKIOL-INIZCTEOSA-N 404.963 4.659 0 50 HJAA O=C(c1ccccc1OC1CCN(Cc2ccccn2)CC1)N1CCCCCCC1 12303766 MFAWRKUNLYQOGD-UHFFFAOYSA-N 407.558 4.531 0 50 HJAA COc1cccc(NC(=O)CCC2CCN(Cc3cn(C)c4ccccc34)CC2)c1 12304704 PPUFNCROTQTYDC-UHFFFAOYSA-N 405.542 4.818 0 50 HJAA Cc1cccc(-c2ccc(NC(=O)C3CCN(Cc4ccc(CO)o4)CC3)cc2)c1 15065987 JDQFVRVSSWCLSV-UHFFFAOYSA-N 404.510 4.598 0 50 HJAA COc1cc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc(CO)o2)ccc1F 71707762 HWDLNRXDAUOHNO-DEOSSOPVSA-N 406.457 4.549 0 50 HJAA Cc1cc(C(=O)NC[C@]2(C)C[C@@H](NC(=O)c3cc(C)oc3C)CC(C)(C)C2)c(C)o1 496582407 KZDBODNEMZPSAE-MHECFPHRSA-N 414.546 4.851 0 50 HJAA COC(=O)C1=CC[C@H](NC(=O)c2c(Cl)cccc2Oc2ccc(F)c(Cl)c2)C1 1461572754 JYDABAHFHBZRBK-LBPRGKRZSA-N 424.255 4.916 0 50 HJAA O=C(c1ccc(F)cc1)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N1[C@H]2CC1CCCCC1 2356143186 XVOBGSIRMABIFG-VAPSRWTKSA-N 412.549 4.638 0 50 HJAA C[C@@H](Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1)C(=O)O 956370 YPROHFBQSFVDGY-SECBINFHSA-N 412.747 4.984 0 50 HJAA COc1ccc(NC(=O)CCSc2nnc3scc(-c4ccc(C)cc4)n23)cc1 2860786 GUBFEYIZCMUMKL-UHFFFAOYSA-N 424.551 4.896 0 50 HJAA CCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2ccccc2)cc1Cl 3184957 KIFWRKYTXZWNEJ-UHFFFAOYSA-N 423.918 4.568 0 50 HJAA Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)Nc3ccc(F)cc3F)cc2)cc1 6270083 AVQRHXXOEUDDOP-UHFFFAOYSA-N 417.437 4.718 0 50 HJAA Cc1ccccc1-c1cn2c(C(=O)N(C)Cc3c(C)nc4ccccn34)csc2n1 11934905 HARGTYAXRJBCTL-UHFFFAOYSA-N 415.522 4.600 0 50 HJAA Cn1cc(CN2CCC([C@@H](O)c3cccs3)CC2)c(-c2cccc(Cl)c2)n1 13593493 HJBUABKQNAYROZ-OAQYLSRUSA-N 401.963 4.748 0 50 HJAA CC1(C)C[C@H](NC2CCN(c3cccc(NC(=O)CC4CCCC4)c3)CC2)CCO1 15073048 BGLKPNZFESCDTD-JOCHJYFZSA-N 413.606 4.721 0 50 HJAA COc1cccc(-c2nc(CN(C)Cc3cc(-c4ccccc4)on3)c(C)o2)c1OC 20537224 GJMLSRLQCJFIHZ-UHFFFAOYSA-N 419.481 4.954 0 50 HJAA Cc1ccc(C(F)(F)F)c2c1N(C(=O)[C@H]1CC(=O)Nc3ccccc31)C[C@@H](C)C2 1463361264 OYPUXPVENDVORF-WFASDCNBSA-N 402.416 4.665 0 50 HJAA C[C@H](c1ccc2c(c1)OCCO2)N(C)C(=O)c1ccc(CSc2ccccn2)cc1 1506404138 VKOBUBMUSLBOKE-QGZVFWFLSA-N 420.534 4.978 0 50 HJAA C[C@@H](Cc1nc(-c2ccccc2)no1)NC(=O)c1ccc(Cl)c(C(F)(F)F)c1 1875253937 NGMPJBONZLYIMC-NSHDSACASA-N 409.795 4.770 0 50 HJAA Cc1nc(-c2ccc(C(=O)N(Cc3ccccn3)C3CC3)cc2)c2sccc2n1 2100556515 DARYOYAVLHEWRX-UHFFFAOYSA-N 400.507 4.867 0 50 HJAA C[C@@H](C(=O)NCc1ccc(Cl)cc1)N1Cc2cc(Br)ccc2[C@@H](C)C1 2325827481 HNZUGEHIRWELRQ-KBPBESRZSA-N 421.766 4.727 0 50 HJAA Cc1ccc(C[C@H](CO)CN[C@@H](CC(C)C)c2ccccn2)cc1Br 2325842421 XOFIPPWAPRZECO-RXVVDRJESA-N 405.380 4.681 0 50 HJAA CC1=CC2(CCN(C(=O)c3cc(-c4ccccc4)nn3-c3ccccc3)CC2)OCC1 2356157499 NQXUXLDUAZWAPN-UHFFFAOYSA-N 413.521 4.881 0 50 HJAA CC1=C(C(=O)Nc2ccccc2Cl)[C@H](c2cccc3ccccc23)NC(=S)N1 862494 MJMUFYICMGLBCH-FQEVSTJZSA-N 407.926 4.925 0 50 HJAA COc1cccc(-c2nc3cc(NC(=S)NC(=O)c4cccs4)ccc3o2)c1 877425 NHFITAXXBVYQRE-UHFFFAOYSA-N 409.492 4.692 0 50 HJAA COc1ccc(C(=O)NC(=S)Nc2cccc3ccccc23)cc1Br 881912 KAYWDIRXQFQCMC-UHFFFAOYSA-N 415.312 4.738 0 50 HJAA Cc1cccc2c(C(=O)N3CCN(c4ccccc4)CC3)cc(-c3ccncc3)nc12 1068415 CALGINCFVJCOTQ-UHFFFAOYSA-N 408.505 4.568 0 50 HJAA CC[C@@H](C)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)cc1 1124717 DXNKRDJJDOSQRI-QGZVFWFLSA-N 410.539 4.613 0 50 HJAA COc1c(Cl)cc(C(=O)Nc2ccc3nn(-c4ccccc4)nc3c2)cc1Cl 1207198 AHHRIJIAFMQOTR-UHFFFAOYSA-N 413.264 4.988 0 50 HJAA COc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1 4418288 QCVHALGWSXMAHF-UHFFFAOYSA-N 423.516 4.873 0 50 HJAA CC(C)c1ccc(OCc2nnc(SCC(=O)N[C@@H]3CCCC[C@H]3C)o2)cc1 4682008 XTWZRTGQQVODNX-CRAIPNDOSA-N 403.548 4.559 0 50 HJAA Cc1cc(SCC(=O)N2CCCc3ccccc32)n2ncc(-c3ccccc3)c2n1 5573834 YZDKUIKZEASQBB-UHFFFAOYSA-N 414.534 4.776 0 50 HJAA O=C(c1ccccc1)[C@H]1CCCN(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)C1 11717597 BJNIYUKNFMKNOY-KRWDZBQOSA-N 415.415 4.850 0 50 HJAA CSc1ccc(NC(=O)[C@@H]2CC23CCN(Cc2ccc4c(c2)CCO4)CC3)cc1 11971755 KHWYUMJGNIAJRD-NRFANRHFSA-N 408.567 4.584 0 50 HJAA COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(Sc3ccc(Cl)cc3)o2)C1=O 12381065 MVBPYJCLOUVLFX-RSYJBZMQSA-N 423.899 4.682 0 50 HJAA CC(=O)NC[C@@H]1CCCN(Cc2cn(-c3cc(C)ccc3C)nc2-c2ccccc2)C1 12438910 ASXKDBYHSUTCAK-QFIPXVFZSA-N 416.569 4.504 0 50 HJAA O=C(c1cccnc1)N(Cc1cccc(OCCc2ccsc2)c1)C[C@@H]1CCCO1 12453793 CAOCPXIYJPDRMM-QHCPKHFHSA-N 422.550 4.586 0 50 HJAA O=C(c1cc(COc2cccc3cccnc23)on1)N1CC[C@H](C2CCCCC2)C1 12458131 JLXSHTPTJFPLOJ-IBGZPJMESA-N 405.498 4.844 0 50 HJAA O=C(Nc1ccnn1C1CCN(Cc2ccc(-c3cccc(Cl)c3)o2)CC1)C1CC1 14959752 YLIZBTKINDCCME-UHFFFAOYSA-N 424.932 4.982 0 50 HJAA CC(C)c1cc(C(=O)Nc2ccccc2)c(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)s1 17089984 MXJYVFCKFMUNLY-JKSUJKDBSA-N 414.527 4.953 0 50 HJAA CCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(C34CC5CC(CC(C5)C3)C4)nc21 20605662 CMJMIDYBMKXVMI-UHFFFAOYSA-N 409.477 4.961 0 50 HJAA C[C@H](c1nnc(-c2ccccc2F)s1)N1CCN(c2cc(F)ccc2F)CC1 170599944 YERXQXYSGZBHTA-CYBMUJFWSA-N 404.461 4.506 0 50 HJAA Cc1nn(C)c(C)c1/C=C1/C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@@H]1O 245240694 RPEZSVJLASPKQK-CPKNLBMZSA-N 410.602 4.715 0 50 HJAA COP(=O)(OC)[C@@]1(O)[C@H]2CCC[C@H]1[C@H](c1ccccc1)N[C@@H]2c1ccccc1 253387443 FVURVDZRDOAWTJ-RTOMLYRKSA-N 401.443 4.663 0 50 HJAA O=C(c1ccc(F)cc1)[C@H]1CCCN(C(=O)Nc2cccc(N3CCCCC3)c2)C1 738914135 PHARNOVVIOVHSU-IBGZPJMESA-N 409.505 4.943 0 50 HJAA O=C(CCCc1ccc(O)c(F)c1)N(Cc1ccccc1)C[C@H](O)c1ccccc1 804412567 VARNGNQGHAVOFV-DEOSSOPVSA-N 407.485 4.616 0 50 HJAA COc1cc(NS(=O)(=O)c2cc(C(C)C)c(C)cc2OC)c(OC)cc1Cl 1775971075 DKCPVZWHQDNBPI-UHFFFAOYSA-N 413.923 4.598 0 50 HJAA Cc1cc(=O)c(O)c(-c2nc(-c3cccn3Cc3ccco3)[nH]c2-c2ccccc2)o1 1776111417 VSAZZHURXQPNHR-UHFFFAOYSA-N 413.433 4.821 0 50 HJAA C[C@@](CCC(F)(F)F)(NC(=O)c1c[nH]c2ccc(Cl)cc2c1=O)C(F)(F)F 1875357406 FUWLWVBNESABMZ-AWEZNQCLSA-N 414.733 4.575 0 50 HJAA COc1ccccc1C(=O)Nc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)c(C)c1 643665 SVKIQDQLPRLHMX-UHFFFAOYSA-N 420.852 4.710 0 50 HJAA CC(C)(C)C1=NN(C(=O)NS(=O)(=O)c2ccccc2Cl)[C@@H](c2ccccc2)C1 973099 HERKFHLMNIUADK-MRXNPFEDSA-N 419.934 4.587 0 50 HJAA COc1ccccc1C(=O)Oc1ccc2c(=O)c(-c3ccccc3OC)coc2c1 1122855 JDXSPIKGMSPTEY-UHFFFAOYSA-N 402.402 4.696 0 50 HJAA biogenic O=C(N[C@@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 2569515 RNNKPNPLIMFSDY-QFIPXVFZSA-N 421.880 4.874 0 50 HJAA in-vitro O=C(CSc1nc2ccccc2c(=O)n1C1CC1)Nc1c(Cl)cccc1Cl 2800000 HOSBUERQRVKFFR-UHFFFAOYSA-N 420.321 4.769 0 50 HJAA O=C(Nc1ccccc1C(F)(F)F)c1cc2cc(Br)ccc2oc1=O 2867432 QULMWHYDRQCOII-UHFFFAOYSA-N 412.161 4.827 0 50 HJAA CCOC(=O)c1[nH]c2c(c1-c1ccccc1)C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C2 4488750 AJFINBIBIHGQFB-KRWDZBQOSA-N 419.477 4.788 0 50 HJAA COc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(C)cc3)C2=O)cc1Cl 4803551 WYKFHIOUBIAKQI-ZDLGFXPLSA-N 401.871 4.576 0 50 HJAA CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(Cl)cc2)c(C(=O)OCC)c1C 6547879 UCZVGMXDUUQRLX-DHZHZOJOSA-N 421.902 4.715 0 50 HJAA COc1ccc(-c2nc(CN3CCC([C@@H](O)c4cccs4)CC3)c(C)o2)cc1C 11873106 RQKFMTLACQPSMS-JOCHJYFZSA-N 412.555 4.974 0 50 HJAA CN(CCc1nc2cc(Cl)ccc2[nH]1)Cc1nc(-c2cccc(Cl)c2)no1 20454555 VDQKDBYSYFBWHF-UHFFFAOYSA-N 402.285 4.594 0 50 HJAA COc1ccc(OC)c(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1 22064226 XIXQVJBRNHXOBZ-UHFFFAOYSA-N 402.494 4.514 0 50 HJAA Cc1nn(C)c(C)c1C(=O)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12 170626318 UQUYVDCJNQNPMO-SFHVURJKSA-N 406.917 4.734 0 50 HJAA Cc1cccc(NC2CCN(C(=O)c3cnc(Cc4ccc(F)cc4)s3)CC2)c1 170638094 RDYMEJCXLRPKIV-UHFFFAOYSA-N 409.530 4.898 0 50 HJAA COc1c(Cl)cc(Cl)cc1/C=C1/NC(=S)N(c2ccc(Cl)cc2)C1=O 220958568 NUPDZYASBFOIAE-VGOFMYFVSA-N 413.713 4.918 0 50 HJAA Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CC(=O)N1C[C@H](C)C[C@@H](C)C1 226469664 KXGHORBXHRQSGF-BFIDETRKSA-N 415.537 4.526 0 50 HJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@@H](c3ccc(O)cc3)C2=C1O 888090386 VYNGRJOPTDNEFR-JOCHJYFZSA-N 415.493 4.853 0 50 HJAA O=C(Nc1noc(-c2cccc(Cl)c2)n1)c1cc(-c2ccc(F)c(F)c2)on1 1775975854 GYAFGHVRORFXDL-UHFFFAOYSA-N 402.744 4.576 0 50 HJAA O=C(C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)N1CCCc2ccccc21 1875387057 LTGGLMXSRTWNBE-UHFFFAOYSA-N 402.460 4.897 0 50 HJAA CCC(=O)N(c1nnc(S[C@H](CC)C(=O)c2ccc(Cl)cc2)s1)C1CC1 2325741441 DDOFIANFIVMKCO-CQSZACIVSA-N 409.964 4.851 0 50 HJAA Cc1ccccc1[C@@H](CC(C)C)NC(=O)NC[C@@H](CO)Cc1ccccc1Cl 2325841886 ITCYNWWLGXTWRF-PGRDOPGGSA-N 402.966 4.886 0 50 HJAA CCOC(=O)CSc1nnc(Nc2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 754998 YMJAZOLGRFELGC-UHFFFAOYSA-N 423.325 4.973 0 50 HJAA Cc1ccc(-c2csc3nnc(SCC(=O)N4CCCCCC4)n23)cc1C 801922 FOUGERJFMWJLSK-UHFFFAOYSA-N 400.573 4.569 0 50 HJAA CCOc1ccc(-c2cc(C)n3nc(C(=O)Nc4ccc(C(C)=O)cc4)cc3n2)cc1 994112 WYRMJNMGUZMRTF-UHFFFAOYSA-N 414.465 4.558 0 50 HJAA CCOc1ccc(C(=O)NC(=S)N(Cc2ccccc2)Cc2ccccc2)cc1 1049935 CKIOPKFICBOUGT-UHFFFAOYSA-N 404.535 4.802 0 50 HJAA aggregator COc1ccc(-c2cc3ccc(OCC(=O)c4ccccc4)cc3oc2=O)cc1OC 1050379 RYCFFSCQLSVBHF-UHFFFAOYSA-N 416.429 4.739 0 50 HJAA biogenic O=C(CN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)Nc1ccc(Cl)cc1 1134644 RIRPGHWQRIGDKZ-DHDCSXOGSA-N 407.278 4.668 0 50 HJAA CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCC(=O)OC(C)C)cc12 1159387 NDEYFCCXWIPEOI-UHFFFAOYSA-N 412.438 4.616 0 50 HJAA biogenic O=c1c2ccccc2nc(/C=C/c2ccc(Br)cc2)n1-c1ccccn1 4661209 NRSKKMYXCHREOF-JLHYYAGUSA-N 404.267 4.714 0 50 HJAA O=C1CC[C@@H](CCNCc2ccccc2F)N1Cc1nc(-c2ccccc2)cs1 11788643 WHAYUGFYZXKFKC-IBGZPJMESA-N 409.530 4.620 0 50 HJAA COc1cc(Cl)ccc1OCc1cc(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)no1 12073162 HZVPQRDSBWAUNA-GJZGRUSLSA-N 404.894 4.568 0 50 HJAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)C2CCCC2)CC1 12448789 QOQFTDPIDZUONE-UHFFFAOYSA-N 405.586 4.821 0 50 HJAA CCOc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(Br)cc1O 13881016 WRJALMRGGKMBAL-SXGWCWSVSA-N 420.284 4.794 0 50 HJAA CCc1nn2c(N3CCN(Cc4ccccc4)CC3)cc(C)nc2c1-c1ccccc1 54284530 CHPFLQYQPPHPGH-UHFFFAOYSA-N 411.553 4.589 0 50 HJAA Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)Nc3cccc(F)c3)cc2)n1 72119156 IGECZIIWEVYSNN-UHFFFAOYSA-N 406.465 4.912 0 50 HJAA CCc1ccc(N2C[C@@H](c3noc(-c4ccc(OC(F)(F)F)cc4)n3)CC2=O)cc1 169755458 ABEJAVMMANGASE-HNNXBMFYSA-N 417.387 4.718 0 50 HJAA CCOc1ccc(-c2nc([C@H]3CC(=O)N(c4ccc(CC)cc4)C3)no2)cc1OCC 169759511 KPMURCIMBCESHL-SFHVURJKSA-N 421.497 4.617 0 50 HJAA Cc1nn(-c2ccccc2)c(C)c1[C@H](OC(=O)C1CCN(C2CC2)CC1)C(F)(F)F 225591544 VFOQDQBBIMLIDJ-FQEVSTJZSA-N 421.463 4.510 0 50 HJAA CCOc1ccc(-c2nc(CN3c4ccccc4[C@H](C(N)=O)C[C@H]3C)cs2)cc1 230194526 JKENDNPRRLVPKG-FOIQADDNSA-N 407.539 4.577 0 50 HJAA C[C@@H]1CC[C@@H]2C(=O)N(CNc3ccc(Oc4ccc5ccccc5c4)cc3)C(=O)[C@H]2C1 239025600 BWLZDFWYWRTESW-CQLNOVPUSA-N 414.505 5.423 0 50 HJAA CC1(C)CCN1C(=O)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1 747400542 VTZNIXQXXNYJEN-UHFFFAOYSA-N 400.404 4.578 0 50 HJAA O=C1Nc2ccccc2[C@@H]1C1CCN(C(=O)[C@@H]2C[C@H]2c2ccc3ccccc3c2)CC1 1318403193 JGGXADGJAOJUMS-ARNLJNQMSA-N 410.517 4.918 0 50 HJAA C[C@H]1CC(C)(C)c2cccc(NC(=O)N[C@H]3CCN(c4c(F)cccc4F)C3=O)c21 1467334488 KXLWINLFLKIUEK-UGSOOPFHSA-N 413.468 4.677 0 50 HJAA COc1ccc(CN2C[C@H](C3CC3)O[C@H](c3ccccc3)C2)cc1CN1CCCC1 1875242574 UYYILLRMOJGGJS-IZZNHLLZSA-N 406.570 4.643 0 50 HJAA O=C(Nc1ccc(F)c(C(F)(F)F)c1)[C@@H]1CCn2c(cnc2-c2ccccc2)C1 1875257676 WVMKMNXHZLVMGM-CQSZACIVSA-N 403.379 4.909 0 50 HJAA CC(=O)c1ccc(-c2ccc(C(=O)Nc3ccc(OCCn4ccnc4)cc3)o2)cc1 2325723648 BHTLDWZEKXXZOO-UHFFFAOYSA-N 415.449 4.677 0 50 HJAA COC(=O)C1=CN([C@H](C)c2ccccc2)C=C(C(=O)OC)C1c1cccc(Cl)c1 968757 NAYPPQJPPAZGRK-OAHLLOKOSA-N 411.885 4.614 0 50 HJAA COC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OC)C1c1cccc2ccccc12 1120726 UFXXPWOPSOAHJK-UHFFFAOYSA-N 417.436 4.697 0 50 HJAA O=C1OCC2=C1[C@H](c1cccc(Cl)c1)CC(=O)N2c1ccc(C(F)(F)F)cc1 1429652 CPQQSETVOOSBBR-HNNXBMFYSA-N 407.775 4.690 0 50 HJAA COC(=O)c1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)sc(C)c1-c1ccc(C)cc1 3864233 CYGFQQAUVZUPNV-HOTGVXAUSA-N 415.511 4.648 0 50 HJAA CC(C)(NC(=O)[C@@H]1CCC(=O)N(Cc2cccc(F)c2)C1)c1cccc2ccccc12 12718918 VRZUASAIRPCUTJ-HXUWFJFHSA-N 418.512 4.769 0 50 HJAA O=C(O)CCc1cn(-c2ccc(Cl)cc2)nc1-c1ccc(Br)cc1 12957270 ZCBWGEKVGZXGBI-UHFFFAOYSA-N 405.679 4.972 0 50 HJAA in-vitro Oc1ccc(CN2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)cc1 20271051 BQFDVTZEUHQDLC-UHFFFAOYSA-N 404.491 4.769 0 50 HJAA O=C1[C@H]2[C@@H](c3ccc(F)cc3)N(c3ccc(Cl)cc3)O[C@H]2C(=O)N1c1ccccc1 136256101 GOYZKYVQWGNNAH-PWRODBHTSA-N 422.843 4.530 0 50 HJAA O=C(N[C@@H](C(=O)O)c1c(F)cccc1F)OCC1c2ccccc2-c2ccccc21 226772576 DBMFFZYWHYFRLO-OAQYLSRUSA-N 409.388 4.629 0 50 HJAA CCCCOc1ccc(C2=NN3[C@H](c4ccc(C)cc4)Oc4ccccc4[C@H]3C2)cc1 239377855 ODDDBQVTIUEZEP-VPUSJEBWSA-N 412.533 6.416 0 50 HJAA Cc1ccc([C@@H]2Cn3nc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3CO2)cc1 263618623 UQRRQYOZYXCLNE-IBGZPJMESA-N 401.388 4.734 0 50 HJAA O=C([C@@H]1CCc2[nH]nc(C(F)(F)F)c2C1)N1C[C@H](c2ccccc2)c2ccccc21 444510827 HBXBHKCLDGKXJW-CRAIPNDOSA-N 411.427 4.712 0 50 HJAA Cc1cc(=O)c2oc(-c3ccccc3)c(CC(=O)NCc3cccc4[nH]ccc34)c2o1 1772491347 PQRMSMYKTNJPSV-UHFFFAOYSA-N 412.445 4.702 0 50 HJAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2ccc(C)cc2)o1 632842 ZVJUYHGDVVOWPX-UHFFFAOYSA-N 409.482 4.616 0 50 HJAA O=C(N/C(=C\c1ccccc1)C(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1 689429 AWDYISYQPHXNTF-QLYXXIJNSA-N 424.544 4.939 0 50 HJAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cc(OC)cc(OC)c1 951812 GLCSWBBSNBXNBS-UHFFFAOYSA-N 411.479 4.861 0 50 HJAA O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1cc(F)c(F)cc1Cl 1059174 MOLVRCQDOJLVRX-UHFFFAOYSA-N 400.812 4.801 0 50 HJAA CC(=O)c1c(C)oc2c(Br)cc(NS(=O)(=O)c3ccccc3)cc12 1208115 GWHAYNVZPFWFPV-UHFFFAOYSA-N 408.273 4.507 0 50 HJAA CC1=C(C(=O)OCCCc2ccccc2)[C@@H](c2ccccc2C(F)(F)F)CC(=O)N1 4550775 XKIXMAIPMRTGLQ-GOSISDBHSA-N 417.427 4.759 0 50 HJAA CC1(C)Oc2ccc(NC(=O)CN(Cc3ccccc3)Cc3ccccc3)cc2O1 6668277 NFCZQUWAWYGQEJ-UHFFFAOYSA-N 402.494 4.835 0 50 HJAA O=C(c1ccc(OC2CCN(Cc3ccc(Cl)c(F)c3)CC2)cc1)N1CCCC1 12712053 DYMIYQOMFRQSPE-UHFFFAOYSA-N 416.924 4.759 0 50 HJAA CSc1ccc(CN2CCC(Oc3cccc(C(=O)N4CCCC4)c3)CC2)cc1 15065676 VFAWXPRXFLMIDZ-UHFFFAOYSA-N 410.583 4.688 0 50 HJAA COc1ccc(OCc2cc(C(=O)N3CC[C@H](C4CCCCC4)C3)no2)c(Cl)c1 20205828 JUMIEAHLCFGSJX-INIZCTEOSA-N 418.921 4.958 0 50 HJAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2nccs2)c1OC 23130097 YTEBOOZBUDCQQT-JOCHJYFZSA-N 405.523 4.789 0 50 HJAA CCOc1cccc2c1O[C@@H](c1ccc(OC)c(OC)c1)N1N=C(c3ccco3)C[C@@H]21 169685686 ZELCQWUTVKXZPG-UUOWRZLLSA-N 420.465 4.938 0 50 HJAA O=[S@](Cc1cccc(NS(=O)(=O)C2=Cc3ccccc3CC2)c1)c1ccccc1 170627164 KBQSCOHGBIIPAN-MUUNZHRXSA-N 423.559 4.723 0 50 HJAA O=C(O)c1ccc(F)c2c1CN(C(=O)OCC1c3ccccc3-c3ccccc31)CC2 725241080 WAAPHZWFFVWDQP-UHFFFAOYSA-N 417.436 4.831 0 50 HJAA Cc1ccc(NC(=O)NC[C@H]2CCCN(C(=O)NC[C@@H]3C[C@@H](C)C[C@@H](C)C3)C2)cc1 1470751216 UHFZNDNUDIVFLN-MHTWAQMVSA-N 414.594 4.610 0 50 HJAA CC(C)Oc1ccc(CN2C[C@H](O)[C@H](Cc3ccnc4ccccc34)C2)cc1Cl 1529159220 QPHNHUCVOVUYEO-XXBNENTESA-N 410.945 4.711 0 50 HJAA C[C@H](c1ccc(Oc2ccccc2)cc1)N1CCC(C(=O)Nc2cnccn2)CC1 1875263381 PHZBHLXAQGVSFF-GOSISDBHSA-N 402.498 4.681 0 50 HJAA Cc1ccc(OC[C@H](C)NC(=O)/C=C/c2ccc(OCc3cccnc3)cc2)cc1 2325724084 QNAQXQFTPNGJKT-PCLFDXGNSA-N 402.494 4.566 0 50 HJAA COc1cccc(OCCCNC(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)c1 2325734566 CQHMOBXIQKFHMA-PKNBQFBNSA-N 422.456 4.620 0 50 HJAA CCOC(=O)c1c(NC(=O)Cc2ccc(OC)cc2)sc2c1CCCCCC2 1140286 CCCYZYLYMKPRKU-UHFFFAOYSA-N 401.528 4.774 0 50 HJAA COc1ccc(NC(=O)COc2ccc(C(C)C)cc2Br)cc1OC 1147994 WQZBXALTGWOLOW-UHFFFAOYSA-N 408.292 4.607 0 50 HJAA Cc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2F)cc1 1188685 CMBRYWPTHKIZMT-UHFFFAOYSA-N 414.440 4.824 0 50 HJAA O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1cccc(C(F)(F)F)c1 1751698 NBTCCMVCKFRQLZ-UHFFFAOYSA-N 404.388 4.501 0 50 HJAA O=C(Nc1cccc(OC(=O)N(c2ccccc2)c2ccccc2)c1)N1CCOCC1 4279598 MIEMIBBLVPODGX-UHFFFAOYSA-N 417.465 4.888 0 50 HJAA COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCCC[C@H]4C)c3N2)c1 5017791 TYPHZDMKCNQLCF-JEBQAFNWSA-N 422.451 4.567 0 50 HJAA O=C(CCc1c[nH]c2ccccc12)Nc1ccc2c(c1)CN(Cc1cccnc1)CC2 11937377 ZEPRHDMFTPPFHZ-UHFFFAOYSA-N 410.521 4.693 0 50 HJAA Cc1cc(Cl)c2oc(C(=O)N3CCC(C(=O)N4CCCCC4)CC3)c(C)c2c1 12576820 DVDNKZXWICMCSL-UHFFFAOYSA-N 402.922 4.568 0 50 HJAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3cc(C)ccc3C)C2)c(OC)c1 12717777 GCDYSGMDHJLZCW-NRFANRHFSA-N 424.585 4.629 0 50 HJAA CCn1cc(CNCc2cn(-c3ccccc3C)nc2-c2ccc(OC)c(F)c2)cn1 13593406 QMUMNUDQNJPSSV-UHFFFAOYSA-N 419.504 4.502 0 50 HJAA O=C(Nc1c(Cl)cccc1Cl)[C@@H]1CC(c2cccc(Br)c2)=NO1 13961046 BVUOEZUNWZUMSX-AWEZNQCLSA-N 414.086 4.888 0 50 HJAA COCCN(Cc1cc2ccc(Cl)cc2nc1N(C)C)C(=O)c1ccc(C)cc1 14959919 YCHOWFVCMHQKPW-UHFFFAOYSA-N 411.933 4.551 0 50 HJAA Cc1ccc(-c2cc(C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3c3ccccn3)[nH]n2)o1 20998635 BSTXXAIHOGKUME-XMMPIXPASA-N 423.476 4.642 0 50 HJAA CCOC(=O)c1c(CSc2ccccc2)n(CCc2ccccc2)c(C)cc1=O 72446953 RMJQGHQLHCERJC-UHFFFAOYSA-N 407.535 4.868 0 50 HJAA CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccccc2)cc1 239284855 CEWBLLUBUURYNV-UPVQGACJSA-N 404.897 5.981 0 50 HJAA CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C 257347980 AELZDZIWKOZSSW-VYPZBVOESA-N 418.574 4.709 0 50 HJAA O=C(c1cccnc1N1CCC[C@H](COc2ccccc2Cl)C1)N1CCCCC1 301827229 PMSBMJKHUDCCMQ-SFHVURJKSA-N 413.949 4.657 0 50 HJAA O=C(NCC(c1ccccc1)c1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1 408709863 YKARDVQXSOKPEA-UHFFFAOYSA-N 412.411 4.592 0 50 HJAA Oc1ccc(Cl)c(CN2CCc3nc[nH]c3[C@@H]2c2ccc(Br)cc2)c1 1460811615 KEGDTYBWQBGEQH-IBGZPJMESA-N 418.722 4.679 0 50 HJAA Cc1ccc(C(=O)O)cc1OCCNC(=O)OCC1c2ccccc2-c2ccccc21 1857780594 VMJXHRCRJJOEFN-UHFFFAOYSA-N 417.461 4.611 0 50 HJAA COC(=O)c1c(NC(=O)c2c(-c3ccccc3Cl)noc2C)sc2c1CCC2 656555 RYISEVBTXVQDOD-UHFFFAOYSA-N 416.886 4.893 0 50 HJAA COc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1I 670816 FMJJJECZBPDCPF-UHFFFAOYSA-N 422.049 4.859 0 50 HJAA COc1cc(C)c(NC(=O)c2ccccc2I)cc1C(C)C 1108263 NKLPUBJLGIBWCN-UHFFFAOYSA-N 409.267 4.984 0 50 HJAA CCOC(=O)NC(C(F)(F)F)(C(F)(F)F)P(=O)(OC(C)C)OC(C)C 1643715 XQJCWEVWMDLRKO-UHFFFAOYSA-N 403.256 4.597 0 50 HJAA 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]3C[C@@H](O)[C@]12C 2160209 ZHUOOEGSSFNTNP-GWIVOTJCSA-N 406.607 4.566 0 50 HJAA CCc1ccccc1NC(=S)N1CCN(C(=S)Nc2ccccc2CC)CC1 2799189 KAPXPDFCJHBNCA-UHFFFAOYSA-N 412.628 4.523 0 50 HJAA O=C(Nc1ccc(F)c(Cl)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 2851382 KKKKUBPOIAPBEW-UHFFFAOYSA-N 401.791 4.852 0 50 HJAA O=C(N[C@@H]1CCc2ccccc21)c1cccc(OC2CCN(C3CCCC3)CC2)c1 12298604 AJNNESWKCLLMRD-RUZDIDTESA-N 404.554 4.890 0 50 HJAA COc1ccc(OC2CCN(C(=O)c3cc(C[C@@H](C)c4ccccc4)no3)CC2)cc1 14882986 WRSVANPOXZBNES-GOSISDBHSA-N 420.509 4.713 0 50 HJAA O=C1CCCN1CC[C@@H]1CCCCN1C(=O)c1ccc2nc(C3CCCCC3)oc2c1 15079279 ZALBNDUIPDOSLB-FQEVSTJZSA-N 423.557 4.883 0 50 HJAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ocnc2C)c(C)c1C 20599004 LHGOOXYFFRDDOX-QHCPKHFHSA-N 415.493 4.878 0 50 HJAA O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(Cl)cc1 22466340 FGFVLFHLCOYXPJ-UHFFFAOYSA-N 404.941 4.930 0 50 HJAA COc1ccc(-c2n[nH]cc2CN2CCC[C@@H](c3nc4ccccc4o3)C2)c(F)c1 23339586 KOEGORUCPJLVSV-OAHLLOKOSA-N 406.461 4.745 0 50 HJAA COc1ccc(-c2cc(C(=O)N3CCC[C@H]3c3ccc(Cl)cc3)no2)cc1OC 35476314 RMUPIMOMGICJFM-SFHVURJKSA-N 412.873 4.990 0 50 HJAA CCc1nc(C)c(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)[nH]1 39500252 AWKJXRKSUNDGSW-UHFFFAOYSA-N 420.532 4.937 0 50 HJAA CN(CCC(C)(C)O)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1 72473201 JTPCTMXTJRAEQO-UHFFFAOYSA-N 403.526 4.937 0 50 HJAA Cc1cc(C)c(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1Br 225538975 WBOMOESLABVMGU-UHFFFAOYSA-N 422.388 4.709 0 50 HJAA Cc1cccc(CN(CC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)c1 309590887 GFCOUHQJYIFXJZ-UHFFFAOYSA-N 401.462 4.831 0 50 HJAA Cc1ccc(C2=CCN(C(=O)CNC(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1 1442655151 JQFUTAYCFWQIFI-UHFFFAOYSA-N 410.517 4.708 0 50 HJAA Cc1sc2ncnc(SCC(=O)Nc3ccc(Br)cc3)c2c1C 888553 JHCHVTAHQUVTMQ-UHFFFAOYSA-N 408.346 4.801 0 50 HJAA O=C(Nc1cccc(F)c1)c1cc(S(=O)(=O)Nc2cccc(F)c2)ccc1Cl 1136679 IMYCHOFHUHYOAG-UHFFFAOYSA-N 422.840 4.671 0 50 HJAA COC(=O)C(C(=O)OC)[C@H](c1ccc(Cl)cc1)[C@H](C(=O)c1ccccc1)C(C)C 2844184 IIQJROQGEGCPCM-RTBURBONSA-N 416.901 4.541 0 50 HJAA COCCNC(=O)c1ccccc1NC(=O)c1ccc(CSc2ccccc2)cc1 2853018 UXAGNYPXQNSKNB-UHFFFAOYSA-N 420.534 4.607 0 50 HJAA CCOC(=O)/C=C(\C)N1N=C2c3ccc(OC)cc3CC[C@H]2[C@H]1c1cccc(F)c1 4006084 XKNITNZFPVZCAL-QMCPKEQTSA-N 408.473 4.625 0 50 HJAA O=C(c1cc(-c2ccc(Cl)c(Cl)c2)on1)N1CCN(c2ccccc2)CC1 4034680 ZVKVIJBQRWUTSE-UHFFFAOYSA-N 402.281 4.611 0 50 HJAA O=C(CCCCC(=O)NCCc1cccc(Cl)c1)NCCc1cccc(Cl)c1 4652331 LWARVDNDPLXRJQ-UHFFFAOYSA-N 421.368 4.571 0 50 HJAA CCOc1ccc(NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)O)cc1 4866486 UTPMGSCJLVZZPD-SNDHGLFQSA-N 413.473 4.632 0 50 HJAA Fc1cc(F)cc(-n2ncc3c2CCC[C@@H]3NCc2cccn2-c2ccccn2)c1 12306345 SPXMWAYDOWRBNU-NRFANRHFSA-N 405.452 4.503 0 50 HJAA Cc1noc(C)c1CC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1F 12718339 DDIJTPITXWMXPV-DEOSSOPVSA-N 403.457 4.629 0 50 HJAA CCc1cc(C(=O)NC[C@H]2CCC[C@@H](CNC(=O)c3csc(CC)c3)C2)cs1 17091642 ONULHSRVKMKOGU-IYBDPMFKSA-N 418.628 4.901 0 50 HJAA O=C(COc1ccccc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19832208 GNNNHQYGDUTSQN-UHFFFAOYSA-N 420.940 4.653 0 50 HJAA Cc1ccc(C(=O)N(C)CCOc2ccc(CN(C)Cc3csc(C)n3)cc2)cc1 20256783 LGTYOPQDJQPVIJ-UHFFFAOYSA-N 423.582 4.543 0 50 HJAA COc1cc(NC[C@H](O)Cn2c3ccccc3c3ccccc32)c(OC)cc1Cl 1775971084 FFVVZOGIANMILR-HNNXBMFYSA-N 410.901 4.938 0 50 HJAA Cc1cc(F)ccc1-c1ccc(CN2CC[C@H](Cc3nc(C(=O)O)cs3)C2)o1 1875324131 IPPKFSXFOUCPRH-CQSZACIVSA-N 400.475 4.613 0 50 HJAA O=C(NC[C@@H]1CCCO1)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1 704178 NLBDFHYGHSJUSR-HNNXBMFYSA-N 421.444 4.528 0 50 HJAA COc1ccc([C@H]2[C@@H](Oc3ccccc3C)C(=O)N2c2ccc(F)cc2)cc1OC 720730 FFLVBTVPLFNGFL-XZOQPEGZSA-N 407.441 4.687 0 50 HJAA COc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc(OC)c1OC 2884368 MQROCGPFXMRSHO-UHFFFAOYSA-N 424.419 4.584 0 50 HJAA O=C(Nc1ccc(NC(=S)NC(=O)c2cccs2)cc1)c1cccc(Cl)c1 2971551 GDHKWRLEQONRHF-UHFFFAOYSA-N 415.927 4.781 0 50 HJAA COc1ccc(NC(=O)Nc2nnc(COc3ccc(Cl)cc3C)s2)cc1 2978070 OVUCAMKUXSMFMS-UHFFFAOYSA-N 404.879 4.732 0 50 HJAA Cc1cccc(N2CCc3c2nc2ccccc2c3NC(=O)CN2CCCCC2)c1 3200200 RRSQWFCWOASWFW-UHFFFAOYSA-N 400.526 4.662 0 50 HJAA CCC(CC)COC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccc(OC)c(OC)c1)C2 4912733 KUYRXAIGLWLKOM-QGZVFWFLSA-N 413.514 4.846 0 50 HJAA COc1ccc(Cl)cc1-c1cc2c(c(OC)c1)OCCN(C(=O)c1ccoc1)C2 11871085 BUJDENKCDANUIX-UHFFFAOYSA-N 413.857 4.652 0 50 HJAA COc1ccccc1CCNC(=O)[C@@H]1CC12CCN(CC[C@H](C)c1ccccc1)CC2 11910984 DUNMBTVUJATVQU-URXFXBBRSA-N 420.597 4.650 0 50 HJAA CC(C)(NC(=O)[C@H]1CCC(=O)N(Cc2cccc(F)c2)C1)c1cccc2ccccc12 12718919 VRZUASAIRPCUTJ-FQEVSTJZSA-N 418.512 4.769 0 50 HJAA Cc1nnc(CN(C)Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)o1 20541828 ZOFQRTKYOCUFSQ-UHFFFAOYSA-N 413.481 4.668 0 50 HJAA COc1cc(OC)c(C(=O)Nc2sc(C(C)C)cc2C(=O)OC(C)C)cc1OC 20550094 QDYPACDJZRZQDV-UHFFFAOYSA-N 421.515 4.715 0 50 HJAA Cc1c(Cl)cccc1NC(=O)c1cnn(C)c1C(=O)Nc1cccc(Cl)c1C 20616344 VRYZCWNUWPXUPE-UHFFFAOYSA-N 417.296 4.848 0 50 HJAA Cc1cc(C)n(C[C@@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)n1 20617489 JAGHALKKIWASHB-GOSISDBHSA-N 414.553 4.938 0 50 HJAA COC(=O)[C@@H](Cc1ccccc1C)NC(=O)OCC1c2ccccc2-c2ccccc21 97756887 YMHVNDQUKYTJSN-XMMPIXPASA-N 415.489 4.618 0 50 HJAA CCc1c(C)nc(-c2ccc(Cl)cc2)n(CC(=O)Nc2c(C)cccc2C)c1=O 169756952 UKHHWNGMKZKHER-UHFFFAOYSA-N 409.917 4.690 0 50 HJAA CCN(Cc1ccccc1)C(=O)Cc1nc2sc(-c3ccccc3)c(C)c2c(=O)[nH]1 170610683 HETVMPDUZRYAMX-UHFFFAOYSA-N 417.534 4.551 0 50 HJAA CC(C)C[C@@H]1[C@@H]2C(=O)N(c3c(Cl)cccc3Cl)C(=O)[C@@H]2ON1c1ccccc1 226843350 KAEVMPMHCQRLOG-ZIFCJYIRSA-N 419.308 4.718 0 50 HJAA O=C(CSc1cn(Cc2ccccc2)c2ccccc12)NCc1cncn1C1CC1 426716836 HTPJWDJOQIFSTM-UHFFFAOYSA-N 416.550 4.630 0 50 HJAA Cc1nc2ccc3nc(NC(=O)N[C@H]4CCOc5c(F)cccc54)sc3c2s1 1875328022 UYIUWJVKRRPNBN-LBPRGKRZSA-N 414.487 4.999 0 50 HJAA C[C@@H](c1ccccc1)N1C[C@H](C(=O)Nc2cccc3c(Cl)ncc(F)c23)CC1=O 2325819715 OBOMACKATYBJPQ-DZGCQCFKSA-N 411.864 4.576 0 50 HJAA O=C(c1ccc(-c2cccs2)nc1O)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822814 QJNYDMGNIPLPSB-UHFFFAOYSA-N 414.914 4.853 0 50 HJAA CC[C@@H](Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1ccccc1OC 796587 PEVRGVRHMMZNGI-GOSISDBHSA-N 421.526 4.517 0 50 HJAA COc1ccc(-c2csc3ncn([C@H](C)C(=O)OC4CCCCC4)c(=O)c23)cc1 951908 XBGZNEGWGPHDAV-CQSZACIVSA-N 412.511 4.571 0 50 HJAA Cc1c(OCC(=O)c2ccc(N3CCCC3)cc2)ccc2c3c(c(=O)oc12)CCCC3 1121276 LWPJVLSBVYYMOA-UHFFFAOYSA-N 417.505 4.842 0 50 HJAA CCOc1ccccc1-c1n[nH]c(SCc2ccc(OC)c(Br)c2)n1 1122935 RELSYKQAQLMODP-UHFFFAOYSA-N 420.332 4.934 0 50 HJAA O=C([C@@H]1CCC(=O)N(C2CCCCCC2)C1)N1CCC2(C=Cc3ccccc32)CC1 11663050 GUFIECFFKOTHKE-OAQYLSRUSA-N 406.570 4.535 0 50 HJAA Cc1cccc(-c2cccc(NC(=O)[C@@H]3CCCN(Cc4cnc(C)nc4)C3)c2)c1 11754144 LXEXWXCHFIMAMY-HSZRJFAPSA-N 400.526 4.611 0 50 HJAA Cc1nnsc1C(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1Cl 12005661 FGTVCRSJQFLETN-LJQANCHMSA-N 408.914 4.769 0 50 HJAA CSc1nsc(S[C@@H](C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)n1 12380233 QMWWJZQUOQKAQP-MRXNPFEDSA-N 415.565 4.935 0 50 HJAA COc1ccc(CCN(Cc2cn(C)c3ccccc23)CC2CCN(C)CC2)cc1 12434536 TXACKCUSYVFLPC-UHFFFAOYSA-N 405.586 4.573 0 50 HJAA O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(C(=O)C2=CCCCC2)CC1 14970434 AMBMAAYYSFCZNU-UHFFFAOYSA-N 420.557 4.508 0 50 HJAA O=C(NCc1nc(NCCCc2ccccc2)c2ccccc2n1)c1cccs1 14980803 GXYQBICEGPAMBU-UHFFFAOYSA-N 402.523 4.666 0 50 HJAA COC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2c1c(=O)[nH]c(=S)n2C1CC1 20608036 CVRAZVAPMDFAFK-UHFFFAOYSA-N 422.293 4.549 0 50 HJAA FC(F)Oc1ccc(C2=C[C@@H](c3ccc(C(F)(F)F)cc3)n3ncnc3N2)cc1 100716286 NGLDOGPGMGLXRC-INIZCTEOSA-N 408.330 4.954 0 50 HJAA COCCn1c([C@@H](C)NC(=O)c2nc(C)sc2-c2ccccc2)nc2ccccc21 252482198 DAKOUYDEURIWDB-OAHLLOKOSA-N 420.538 4.606 0 50 HJAA O=C(N[C@H]1CC[C@H](Cc2ccccc2)C1)N(Cc1cccc(O)c1)[C@H]1CC[C@H](O)CC1 1469847655 RZAJTVZDCFYVCJ-GNLZIIPMSA-N 422.569 4.619 0 50 HJAA O[C@H](C[C@@H]1CCCN1Cc1cc2c(c(-c3ccncc3)c1)OCO2)c1cccs1 1875267061 CNLSHADVLHLPSV-AZUAARDMSA-N 408.523 4.627 0 50 HJAA CCCc1ccc(-c2c(C)sc(NC(=O)c3cnccn3)c2C(=O)OCC)cc1 679860 XQFPOOXGFPFZCN-UHFFFAOYSA-N 409.511 4.895 0 50 HJAA Cc1ccccc1-c1nc2cc(NC(=S)NC(=O)COc3ccccc3)ccc2o1 1181546 VKXNTBZWEQLBBI-UHFFFAOYSA-N 417.490 4.695 0 50 HJAA CCOc1ccc(/C=C/C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1 2576751 CYRKBHUOQPGQOV-BJMVGYQFSA-N 405.325 4.754 0 50 HJAA Cc1ccc(OCC(=O)N2CCC(Cc3ccccc3)CC2)c(Br)c1 3200130 XWRQUEFZSIMYQP-UHFFFAOYSA-N 402.332 4.618 0 50 HJAA Cc1nc(N2CCC(N[C@H](C)Cc3ccsc3)CC2)nc2cc3c(cc12)CCC3 11910956 FEGJJEKREWVVJK-MRXNPFEDSA-N 406.599 4.678 0 50 HJAA O=C(Cc1ccc(Cl)cc1)Nc1cccc(NC(=O)Cc2ccc(Cl)cc2)n1 13285131 ADXKUJNNOLSRBF-UHFFFAOYSA-N 414.292 4.751 0 50 HJAA O=C(c1ccncc1)N1CCOc2c(O)cc(-c3csc4ccccc34)cc2C1 67833827 MXWIWJIIBVMJPD-UHFFFAOYSA-N 402.475 4.704 0 50 HJAA Cc1ccc(/N=c2/scc(-c3ccc(Cl)cc3)n2CCN2CCOCC2)cc1 100138452 XIIWAEDVLLVDQE-ZNTNEXAZSA-N 413.974 4.743 0 50 HJAA CC[C@H](C)C(=O)N1c2ccccc2[C@H](N(C(=O)[C@H](C)CC)c2ccccc2)C[C@@H]1C 239235899 WYDOYBRGEXKRFI-CMCWBKRRSA-N 406.570 5.978 0 50 HJAA O=C1C[C@H](c2ccc(O)cc2)c2c(ccc3c(=O)c(-c4ccc(F)cc4)coc23)O1 253412580 RKRYUTIABSASNN-GOSISDBHSA-N 402.377 4.746 0 50 HJAA biogenic O=C(O)c1cc2cc(NC(=O)[C@@H]3C[C@@H]3c3ccccc3OC(F)(F)F)ccc2o1 440004912 QSYVXSWSENQTDY-ZIAGYGMSSA-N 405.328 4.772 0 50 HJAA C[C@@H]1CC[C@H](O)[C@@H]([C@@H]2CCCCN2C(=O)N[C@@H]2CCCc3c(F)cc(F)cc32)C1 1251537247 LMPJYKJJGRRZHC-JSMGBVNZSA-N 406.517 4.703 0 50 HJAA C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)CCN5CCCC5)CC[C@@]43C)[C@H]1CCC2=O 2080868487 HKTXNASFTOEERZ-OWMPDJEMSA-N 413.602 4.916 0 50 HJAA O=C(NCC1(c2ccc(Cl)cc2)CCCCC1)c1nnc2c(F)cccc2c1O 2325841826 HIYIPMITXFKVSH-UHFFFAOYSA-N 413.880 4.760 0 50 HJAA COc1ccc(-n2c(SCc3cccc(OC)c3)nc3ccccc3c2=O)cc1 633489 LLHWBJFBJQJDPA-UHFFFAOYSA-N 404.491 4.695 0 50 HJAA CC(=O)c1ccc(NC(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 1118651 PNTZCOQLDAFHBE-UHFFFAOYSA-N 423.494 4.642 0 50 HJAA Cc1ccccc1NS(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)cc2)c1 1195911 YAFODRLJFSCWHU-UHFFFAOYSA-N 400.887 4.702 0 50 HJAA CCN(CC)c1ccc2cc(-c3nnc(NCc4ccc(F)cc4)s3)c(=O)oc2c1 2956100 HYXWCHSATDBKMH-UHFFFAOYSA-N 424.501 4.909 0 50 HJAA biogenic COc1cc(CN[C@H](C)c2ccccc2)ccc1OCC(=O)Nc1ccc(C)cc1 4670871 IUEZDMIFWIUQIR-LJQANCHMSA-N 404.510 4.872 0 50 HJAA CCCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(OC)c1)Nc1ccccc1-2 5015378 LXGUBWLPDHWNJN-IBGZPJMESA-N 410.499 4.561 0 50 HJAA COc1cc(C(=O)Nc2ccc3c(c2)ncn3C2CCCCC2)cc(OC)c1OC 6690931 PZXQAVRAXWKHCG-UHFFFAOYSA-N 409.486 4.820 0 50 HJAA Cc1nccn1-c1ccc(NC(=O)[C@@H]2CCCN(Cc3cc4ccccc4o3)C2)cc1 12298770 JEHUPEDYXRCRIN-HXUWFJFHSA-N 414.509 4.778 0 50 HJAA O=C(Nc1c(Cl)cccc1Cl)[C@H]1CC(c2cccc(Br)c2)=NO1 13961047 BVUOEZUNWZUMSX-CQSZACIVSA-N 414.086 4.888 0 50 HJAA COc1ccc(CN2CCC[C@H](c3n[nH]cc3-c3c(F)cccc3F)C2)c(OC)c1 43004965 RLSWMEVSSCRSCG-INIZCTEOSA-N 413.468 4.752 0 50 HJAA CCOc1ccc(-c2nc([C@@H]3CC(=O)N(c4ccc(CC)cc4)C3)no2)cc1OCC 169759510 KPMURCIMBCESHL-GOSISDBHSA-N 421.497 4.617 0 50 HJAA CC(C)c1ccc(Cn2nccc2NC(=O)NCc2ccc3c(O)ccnc3c2)cc1 240934442 JCCKIVZBABUJBL-UHFFFAOYSA-N 415.497 4.630 0 50 HJAA COc1ccc([C@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2ccccc2C)cc1 328600355 XJVHGQDVPWWWHR-JOCHJYFZSA-N 406.507 4.544 0 50 HJAA O=C(c1nc(-c2cccs2)n(-c2cccc(F)c2)n1)N1CC2(CCC2)[C@H]1C1CC1 460974857 YYHKCIONQBOJJL-GOSISDBHSA-N 408.502 4.540 0 50 HJAA c1ccc(Cn2c3ccccc3n3c(SCc4nc5ccccc5[nH]4)nnc23)cc1 1075883 UDKKUYLKRWLYFT-UHFFFAOYSA-N 410.506 4.901 0 50 HJAA O=C1OCC2=C1[C@@H](c1cccc(Cl)c1)CC(=O)N2c1cccc(C(F)(F)F)c1 1429578 VVGOVFSJKISCDN-OAHLLOKOSA-N 407.775 4.690 0 50 HJAA COc1cc(C=O)c(Br)c(Br)c1OCc1ccccc1 2729633 LBDBYGRZZHOMCX-UHFFFAOYSA-N 400.066 4.612 0 50 HJAA Cc1cc(Br)cc(C)c1OCC(=O)Nc1nnc(C2CCCCC2)s1 2840423 ZCEPNMOSKLUYCW-UHFFFAOYSA-N 424.364 4.983 0 50 HJAA O=C(NCCCNC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1 2898143 FUANQNAVLZJVGF-UHFFFAOYSA-N 420.123 4.850 0 50 HJAA COC(=O)c1ccc(-c2nc(CN3CCC[C@H]3c3ccccc3OC)c(C)o2)cc1 11879349 TZWADMVUCHNZIY-NRFANRHFSA-N 406.482 4.782 0 50 HJAA COc1ccc(CN(C)C[C@@H]2CCCN(CCc3ccc(Cl)cc3)C2)cc1OC 11932789 SKFXVEATCCHECZ-NRFANRHFSA-N 416.993 4.744 0 50 HJAA Cc1ccc2c(C)c(C(=O)N3CCC[C@H](Nc4ccc5c(c4)OCCO5)C3)oc2c1 11938506 UBMZJMMZACRTNF-SFHVURJKSA-N 406.482 4.538 0 50 HJAA COc1cc(CN2CCC(CO)(CCCc3ccccc3)CC2)cc(Cl)c1O 12199349 ZIZCPRRLDCGYET-UHFFFAOYSA-N 403.950 4.652 0 50 HJAA CCCCOc1ccccc1NC(=O)Cn1c(-c2cncs2)nc2ccccc21 12410815 XJVNVIWGMQJSBK-UHFFFAOYSA-N 406.511 4.977 0 50 HJAA CCc1ccc(CN2CCC(Oc3cc(OC)ccc3C(=O)N3CCCC3)CC2)cc1 12596077 BYTCUBKXMVJXJY-UHFFFAOYSA-N 422.569 4.537 0 50 HJAA Cc1c(C(=O)NCCc2ccccn2)sc2ncnc(N[C@H](C)c3cccs3)c12 12726698 LEPLWMIESOHQNS-CQSZACIVSA-N 423.567 4.602 0 50 HJAA CC1(C)Cc2c(cnn2-c2ccccc2)[C@H](NC(=O)c2ccc(-n3ccnc3)cc2)C1 15066838 ZRJQTCMNUMSSOE-JOCHJYFZSA-N 411.509 4.502 0 50 HJAA Cc1ncsc1CCC(=O)N1CCC[C@@H](C(=O)c2ccc(C(F)(F)F)cc2)C1 15068655 WGSQONRQCDUXOF-OAHLLOKOSA-N 410.461 4.524 0 50 HJAA Cc1ccsc1C(=O)NCCN1Cc2ccccc2O[C@H](c2ccccc2F)C1 19835432 GQQZWCSIPKOAAM-NRFANRHFSA-N 410.514 4.561 0 50 HJAA O=C(Nc1ccc2[nH]c(-c3cc(F)ccc3F)nc2c1)c1cc(F)cc2nccnc12 195586091 FWOYGJMZDFHOAM-UHFFFAOYSA-N 419.366 4.843 0 50 HJAA C[C@@H]1CC[C@H]2C(=O)N(c3cc(Cl)ccc3OC(=O)c3cccs3)C(=O)[C@H]2C1 239274679 AOANUSUIVYYTNG-BNOWGMLFSA-N 403.887 4.546 0 50 HJAA N=C1C(c2nc(-c3ccccc3)cs2)=C(O)CN1CCCc1nc2ccccc2[nH]1 252549112 QVOHQFDHFPVCGJ-UHFFFAOYSA-N 415.522 4.881 0 50 HJAA c1ccc2sc(C3CCN(c4nnc(C5CC5)n4C[C@@H]4CCCCO4)CC3)nc2c1 253400975 KPMZBQZDOATHEG-SFHVURJKSA-N 423.586 4.718 0 50 HJAA O=C(N[C@@H](CC1CC1)c1cc(F)cc(Br)c1)c1cc(O)nc(C2CC2)c1 428246754 IDYZYOHLAYTSJT-KRWDZBQOSA-N 419.294 4.837 0 50 HJAA COc1cccc(OC[C@H]2CCCN(C(=O)c3ccc(-c4ccccc4)n3C)C2)c1 1506406257 ZMHUZHKZXRHHAV-IBGZPJMESA-N 404.510 4.632 0 50 HJAA O=C(N[C@@H]1C[C@H]1c1c(F)cccc1F)[C@H](c1ccccc1)n1cnc2ccccc21 1875259008 RDFIUAHXOUEBSG-LQNXUBFPSA-N 403.432 4.576 0 50 HJAA CC(C)C[C@H](C(=O)N1CCC(O)(c2cccc(OC(F)(F)F)c2)CC1)C(C)C 1875334582 VQBUVNKUGCTOFN-SFHVURJKSA-N 401.469 4.714 0 50 HJAA Cc1nn(C)c(C)c1CCc1nc(-c2ccccn2)nn1-c1ccc2ccccc2c1 1875348529 UOPGRGWHASDLNS-UHFFFAOYSA-N 408.509 4.618 0 50 HJAA COC(=O)Nc1ccc(COC(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)cc1 2325727292 YGZGARGDUANWPJ-YRNVUSSQSA-N 422.412 4.948 0 50 HJAA COc1ccc(O[C@H]2C(=O)N(c3cccc(Cl)c3)[C@H]2c2ccc3c(c2)OCO3)cc1 719132 OLSOTXRMIHDESU-FCHUYYIVSA-N 423.852 4.613 0 50 HJAA O=C(COc1ccc(Br)cc1)c1ccc(OC(=O)c2ccccc2)cc1 993166 OVOOORGKFQNEII-UHFFFAOYSA-N 411.251 4.930 0 50 HJAA Cc1cccc(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C)C3)c1 5046489 XVYHOSRTKIPFIW-OAHLLOKOSA-N 408.523 4.957 0 50 HJAA Cn1nccc1C(=O)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCCCC2 6827575 XWWBENRNGSLRCG-UHFFFAOYSA-N 408.527 4.645 0 50 HJAA CCCn1ncc(CN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)c1C 11937952 ZRALWIYWJVBEFS-UHFFFAOYSA-N 409.622 4.653 0 50 HJAA CC1(C)[C@H]2CC=C(CN3CCC(Oc4ccccc4C(=O)N4CCCC4)CC3)[C@@H]1C2 12026573 NWMIUVUHXRBSFV-REWPJTCUSA-N 408.586 4.758 0 50 HJAA O=C(c1ccc(-c2ccccc2)cc1)[C@@H]1CCCN(C(=O)c2cc(C3CC3)on2)C1 12192550 KFZXYWLGTLXAHS-OAQYLSRUSA-N 400.478 4.954 0 50 HJAA c1cc(CN(CC2CCN(C3CCCC3)CC2)C[C@H]2CCCO2)cc(-n2cccn2)c1 12316002 DTOBOABTRBVVHL-AREMUKBSSA-N 422.617 4.508 0 50 HJAA COc1ccccc1CCC(=O)N1CCC(CCC(=O)Nc2cccc(C)c2)CC1 12585595 JHPJXBCBXGEPHW-UHFFFAOYSA-N 408.542 4.594 0 50 HJAA Cc1cc(C)n(C[C@@H](C)N2CCC(CCC(=O)Nc3ccc(F)c(Cl)c3)CC2)n1 12745009 GJJGSWHFXPGGJE-QGZVFWFLSA-N 420.960 4.812 0 50 HJAA COc1ccc(OC)c(CN2CCC[C@@H](c3n[nH]cc3-c3ccc(F)c(F)c3)C2)c1 20119604 TZMGSGBCNUYBRS-MRXNPFEDSA-N 413.468 4.752 0 50 HJAA COCc1nn2c(ncc3c(=O)n(C4CCCCCC4)ccc32)c1-c1ccccc1 40396436 XAWHROUJYCFKDH-UHFFFAOYSA-N 402.498 4.753 0 50 HJAA COc1ccc(-c2n[nH]cc2CN(C)Cc2cccc(C(F)(F)F)c2)c(OC)c1 55183106 KVPVMFSBNHIPSF-UHFFFAOYSA-N 405.420 4.745 0 50 HJAA Cc1ccc(-c2nnc(-c3ccc(C(=O)N[C@H](C)c4c(C)noc4C)cc3)o2)cc1 170626629 YBNVWWXWLJLTLN-CQSZACIVSA-N 402.454 4.808 0 50 HJAA COc1ccc(CNC(=O)[C@@H]2CCCC[C@@H]2c2nc3ccccc3s2)cc1C(=O)O 225482397 DVYJDRKRDFVGBI-CVEARBPZSA-N 424.522 4.593 0 50 HJAA N=C1C(c2nc(-c3ccc(Br)cc3)cs2)=C(O)CN1Cc1ccco1 252487676 HZLIEDCKDCDGDW-UHFFFAOYSA-N 416.300 4.928 0 50 HJAA CC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)c3ccc(-n4ccnc4)cc3)C2)[C@@H]2CCCCN12 2356146676 PXPPDFJEBRRSHZ-NJRQHTIISA-N 420.601 4.624 0 50 HJAA CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nc2sc(C)c(C)c2c1=O 649941 BCYCFGNHNHCTJO-UHFFFAOYSA-N 421.975 4.787 0 50 HJAA Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cccc(C(F)(F)F)c3)C2=O)c1 1167203 XMWVQDQJGOPRCM-YBEGLDIGSA-N 420.412 4.689 0 50 HJAA Cc1ccccc1O[C@@H]1C(=O)N(Cc2ccc3c(c2)OCO3)[C@H]1c1sccc1C 1421953 SFCGFPORNBCDLJ-RTWAWAEBSA-N 407.491 4.625 0 50 HJAA COc1cc(OC)c(Nc2nc3ccccc3nc2-n2nc(C)cc2C)cc1Cl 1431860 SBMUATXNXDUEIO-UHFFFAOYSA-N 409.877 4.847 0 50 HJAA CN1c2ccccc2C(C)(C)[C@]12C=Nc1c(cc(N3CCOCC3)c3ccccc13)O2 1513904 VBGVMVBBKHCPIQ-AREMUKBSSA-N 413.521 4.895 0 50 HJAA O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2)N1CCCCC1 2474757 ONSKWKAYYPWGSK-GDBMZVCRSA-N 412.843 4.823 0 50 HJAA O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccccc1 2981982 CYQUCSGIGZQROL-UHFFFAOYSA-N 409.898 4.719 0 50 HJAA COc1ccc(CNc2nc(-c3ccco3)nn2C(=O)c2ccccc2Cl)cc1 8612626 KUECPWNWZRYTTF-UHFFFAOYSA-N 408.845 4.501 0 50 HJAA COc1cccc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)c1 12448494 PLTAEAJMPNKPHR-UHFFFAOYSA-N 417.509 4.733 0 50 HJAA CCN(C[C@H]1CCCN(CCc2cccc(OC)c2)C1)C(=O)c1ccc(Cl)s1 12465901 YBEZNYVKMCJAGV-SFHVURJKSA-N 421.006 4.827 0 50 HJAA COc1ccccc1/C=C/CN(CC1CCN(C2CCCC2)CC1)C[C@@H]1CCCO1 12715420 UXMCPSAVOMORJS-QLUGYHCRSA-N 412.618 4.844 0 50 HJAA O=C(O)CCCC(=O)Nc1sccc1C(=O)Nc1cc(Cl)cc(Cl)c1 17082134 ZDBBTTXSSBNLQE-UHFFFAOYSA-N 401.271 4.501 0 50 HJAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccc(F)c(Cl)c1 18010734 LOKJXTBLJFUSDT-JQBYJRRVSA-N 403.840 4.876 0 50 HJAA O=C(c1ccc(CN2CCCCCC2)cc1)N1CCN(c2cccc(Cl)c2)CC1 38857328 RARPJHUCLGFTEU-UHFFFAOYSA-N 411.977 4.678 0 50 HJAA O=C(c1cnc(Nc2ccccc2)nc1)N1CCC[C@@H](CCc2ccc(F)cc2)C1 71738818 BPTPYUTYBUPFFW-IBGZPJMESA-N 404.489 4.844 0 50 HJAA COc1ccc(C(=O)N2CCC[C@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)o1 76949811 MVSWOSALLWQRSI-SFHVURJKSA-N 422.456 4.585 0 50 HJAA CCCSc1ccccc1N1CCN(CCC[C@@H](O)c2ccccc2OC)CC1 96026840 NFRPOTYXOVJKSB-JOCHJYFZSA-N 414.615 4.833 0 50 HJAA Cc1ccccc1[C@H]1C[C@H](C)N(C(=O)C(=O)Nc2nc(-c3ccccc3F)cs2)C1 170634781 UPLITLROELVYKX-HOTGVXAUSA-N 423.513 4.601 0 50 HJAA O=C(N[C@H](CCCO)c1ccccc1)N(Cc1cccc(-c2cccnc2)c1)C1CC1 494561301 CAGAJVFOMNAEBJ-RUZDIDTESA-N 415.537 4.936 0 50 HJAA Cc1cc(CNC(=O)N[C@@H]2COc3cc(F)ccc3C2)ccc1Oc1ccc(F)cc1 1225231316 SIURUXCEUKMQKL-FQEVSTJZSA-N 424.447 4.868 0 50 HJAA CC[C@@H]1CCCN(c2nc(C(=O)N3c4ccccc4CC[C@H]3CCO)cs2)CC1 1875355924 GYMWHJQXNPYYNJ-MJGOQNOKSA-N 413.587 4.504 0 50 HJAA C[C@@H](C(=O)NC1(Cc2c(F)cccc2F)CCCCC1)N1CCc2ccccc2C1 2325828631 MUXFNBVCNNPRMJ-SFHVURJKSA-N 412.524 4.773 0 50 HJAA O=C(c1ccc(C(=O)N2CC[C@H](c3ccccc3)C2)cc1)N1CC[C@H](c2ccccc2)C1 1118982 YTUFKZZYOYOVLX-UIOOFZCWSA-N 424.544 4.946 0 50 HJAA O=C(Nc1ccccc1OC(F)F)N[C@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1 1123754 DABPYXOEKPAXSR-MRXNPFEDSA-N 424.709 4.750 0 50 HJAA S=C(Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)N1CCCC1 1163146 QQABUJZKYHBUGV-UHFFFAOYSA-N 412.522 4.546 0 50 HJAA COC(=O)C1CCN(Cc2cn(-c3ccc(C)cc3)nc2-c2cccc(C)c2)CC1 12073936 BYLYMRHRIFHWNT-UHFFFAOYSA-N 403.526 4.541 0 50 HJAA CCc1noc(C)c1C(=O)N1CCC(CCC(=O)Nc2ccc(F)c(Cl)c2)CC1 12457940 QFPUQNIXMCTKRX-UHFFFAOYSA-N 421.900 4.609 0 50 HJAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(C(=O)N2CCCC2)cc1 13327573 SEXOWGAQQIWPCC-UHFFFAOYSA-N 409.873 4.792 0 50 HJAA Cc1cccc(NC(=O)c2c(NC(=O)CCCC(=O)O)sc3c2CCCCC3)c1 17090023 RVYGLORLEKNLEG-UHFFFAOYSA-N 414.527 4.771 0 50 HJAA CCn1c(SCc2csc(-c3ccc4c(c3)OCO4)n2)nnc1-c1cccnc1 17093630 NNHISIXVDGERGP-UHFFFAOYSA-N 423.523 4.505 0 50 HJAA OCCCN1CCOc2c(O)cc(-c3cccc4c3Oc3ccccc3S4)cc2C1 67714261 DHINJOQAJFCDEJ-UHFFFAOYSA-N 421.518 4.893 0 50 HJAA CCOc1cccc(-c2noc(-c3cc4n(n3)C[C@H](c3ccc(Cl)cc3)OC4)n2)c1 263618490 UAYBFNMCYVVVGV-HXUWFJFHSA-N 422.872 4.924 0 50 HJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@H](c3cccc(O)c3)C2=C1O 409414132 OSKZUQKOBQDBBK-NRFANRHFSA-N 401.466 4.778 0 50 HJAA Cc1ccc(C(F)(F)F)c2c1N(C(=O)[C@H]1CC(=O)Nc3ccccc31)C[C@H](C)C2 1463361205 OYPUXPVENDVORF-DOMZBBRYSA-N 402.416 4.665 0 50 HJAA Nc1c(Br)cc(Br)cc1CNCc1ccc2ccoc2c1 2325739122 WGVJRPNVLQEXKK-UHFFFAOYSA-N 410.109 4.830 0 50 HJAA O=C(Nc1ccccc1C(=O)N1CCCC[C@H]1CCO)c1ccc(Cl)cc1Cl 714110 FHEJVXPUDQKSNM-HNNXBMFYSA-N 421.324 4.623 0 50 HJAA COc1ccc(-c2csc3[nH]c(=S)n(Cc4ccccc4)c(=O)c23)cc1OC 723986 PCVITOOXIJTAIS-UHFFFAOYSA-N 410.520 4.853 0 50 HJAA CC(C)C(=O)Nc1cccc(C(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)c1 1128497 OBNITPPEGJWJMJ-UHFFFAOYSA-N 414.918 4.629 0 50 HJAA CC1=C(C(=O)Nc2cccc(Cl)c2C)[C@H](c2ccc(Cl)cc2)NC(=S)N1 1218423 IXZGFSQZDQTFEP-KRWDZBQOSA-N 406.338 4.733 0 50 HJAA CO[C@](F)(C(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccccc1)C(F)(F)F 2192634 XXBDGXUPUKXXQM-LJQANCHMSA-N 407.367 4.661 0 50 HJAA COc1ccc(NC(=O)c2cc(NC(=O)c3ccco3)ccc2N2CCCCC2)cc1 4758223 LSFBZOASRWLBFO-UHFFFAOYSA-N 419.481 4.783 0 50 HJAA COc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)/C=C/c2ccccc2)CC3)cc1Cl 11970999 WCTLEBHQZYZSAN-QPGLYAHGSA-N 424.928 4.629 0 50 HJAA COc1cc(C(=O)N2CCC[C@H](c3ccccc3)CC2)ccc1OC1CCN(C)CC1 12593925 YBPOIGQHFZVKAZ-NRFANRHFSA-N 422.569 4.578 0 50 HJAA COc1ccc(CN2CCC(CO)(Cc3ccccc3C(F)(F)F)CC2)c(OC)c1 20211719 OSZKOYPHKSSAKF-UHFFFAOYSA-N 423.475 4.540 0 50 HJAA Cc1c(CN2CCc3c([nH]c4ccccc34)[C@@H]2C(C)C)c(=O)n(-c2ccccc2)n1C 55199453 ROUCHKSSMRIFGY-VWLOTQADSA-N 414.553 4.721 0 50 HJAA COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)OC2(CCCCC2)CC4=O)cc1O 218042661 VHPFFBMIWHFYAO-INIZCTEOSA-N 408.450 4.510 0 50 HJAA biogenic O=C(NCc1ccc2ccccc2c1)c1cc(S(=O)(=O)C2CCCC2)ccc1F 225478065 QKUMMUOZXJAITC-UHFFFAOYSA-N 411.498 4.625 0 50 HJAA CCCc1cc(=O)oc2cc(OCC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)c(Cl)cc12 238950251 XJDWDPHHRQPYNA-HBUWYVDXSA-N 405.922 4.719 0 50 HJAA C[C@H](C(=O)Nc1cccc2ccccc12)N1CCC[C@H]1c1ccc2c(c1)OCCO2 252444131 AIWFZJWTBLAVSI-VGSWGCGISA-N 402.494 4.775 0 50 HJAA C[C@H](NC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)/C=C/c1ccccc1)c1ccccc1 253370178 NHVRUNYWWGBAAK-PGCHMNRUSA-N 402.538 4.737 0 50 HJAA Cc1nn(C)c(C)c1/C=C1\C[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1O 1857525388 IFDSJTUAVYQLDO-FDFBLERHSA-N 412.618 4.795 0 50 HJAA CC1CCN(c2oc(/C=C/c3ccccc3)nc2S(=O)(=O)c2ccccc2)CC1 1857799823 FVCYWOXDHDHITI-OUKQBFOZSA-N 408.523 4.914 0 50 HJAA CC(C)C[C@@H](C(=O)N1CCC(O)(c2cccc(OC(F)(F)F)c2)CC1)C(C)C 1875334581 VQBUVNKUGCTOFN-GOSISDBHSA-N 401.469 4.714 0 50 HJAA O=C(Cc1ccccc1Br)Nc1c(F)cc(F)cc1Br 629591 QSOZXSOPHRXYMC-UHFFFAOYSA-N 405.036 4.671 0 50 HJAA Cc1cc(=O)oc2cc(OC(=O)c3ccccc3)cc(OC(=O)c3ccccc3)c12 709652 SJNKEHYTCVCBCH-UHFFFAOYSA-N 400.386 4.540 0 50 HJAA O=C(Nc1cccnc1)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 848745 KIWUIGAKLJZYKL-UHFFFAOYSA-N 417.778 4.716 0 50 HJAA Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3Cl)cc2)cc1 1146902 CQSUCOATLIUZPE-UHFFFAOYSA-N 414.914 4.726 0 50 HJAA CC(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1-c1ccccc1 1465781 TUSXRRSDJMBQAO-UHFFFAOYSA-N 410.495 4.934 0 50 HJAA Cc1c(C(=O)OC[C@@H]2CCCO2)[nH]c2c1C(=O)C[C@@H](c1ccc(C(C)(C)C)cc1)C2 2469521 QZDSLJLBKUSOLW-HKUYNNGSSA-N 409.526 4.869 0 50 HJAA CCc1ccc(C(=O)C[C@]2(O)C(=O)N(CCCc3ccccc3)c3ccccc32)cc1 2810716 OUFZDGUQHYDMFZ-HHHXNRCGSA-N 413.517 4.689 0 50 HJAA COc1ccc(CNc2nc(-c3ccc(Cl)cc3)nn2C(=O)c2ccco2)cc1 2856224 LXTVYGGWCGPENC-UHFFFAOYSA-N 408.845 4.501 0 50 HJAA COCc1ccc(CNc2nc(C)c(-c3ccn(Cc4ccccc4F)n3)s2)o1 11783837 SMGBCFIEBLAJET-UHFFFAOYSA-N 412.490 4.854 0 50 HJAA COCc1ccc(CN2CCCC[C@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)o1 12308950 AGTUXJXFXZXUFK-QHCPKHFHSA-N 421.497 4.607 0 50 HJAA COc1cc(CN2CCC[C@@](CO)(Cc3cccc(Cl)c3)C2)cc(Cl)c1OC 12613058 XSYFWWJHPHLXNN-JOCHJYFZSA-N 424.368 4.828 0 50 HJAA CCn1c2ccccc2c2cc(CN3CCC(N4C[C@@H](C)O[C@H](C)C4)CC3)ccc21 19889041 OCQAVVZNWYMGNQ-WOJBJXKFSA-N 405.586 4.888 0 50 HJAA Cc1ccc(CCC(=O)Nc2ccc3c(c2)CN(Cc2cnc(C)s2)CC3)cc1 20537327 PLAJUAPLGOGUMS-UHFFFAOYSA-N 405.567 4.890 0 50 HJAA O=C(Cc1c(F)cccc1F)N1CCC[C@H]2CN(C/C=C/c3ccccc3)CC[C@@H]21 43633144 WVTFOHQAOYNBKU-LCZCFQJCSA-N 410.508 4.534 0 50 HJAA Cc1ccccc1N1CCN(Cc2coc3c(Cl)cc(Cl)cc3c2=O)CC1 71928244 QNWBRLORXHGMQP-UHFFFAOYSA-N 403.309 4.730 0 50 HJAA Cc1cc(S(=O)(=O)N(C2CC2)[C@H](C)c2cccc(C(F)(F)F)c2)cnc1Cl 170630064 BWHQSRDZPNZKBA-GFCCVEGCSA-N 418.868 4.977 0 50 HJAA Cc1cccc(Nc2nc(N)nc(CN3CCCC[C@@H]3CCc3cccs3)n2)c1 1529104400 OVJXXSFKMGIXMD-GOSISDBHSA-N 408.575 4.555 0 50 HJAA Cc1nn(C)c(C)c1/C=C1\C[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O 1857525387 IFDSJTUAVYQLDO-BANMBTEJSA-N 412.618 4.795 0 50 HJAA C=CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@H](C(=O)NC(C)(C)C)c1cnccc1C 1875386861 BBQHOURZEZLVAX-QFIPXVFZSA-N 407.558 4.863 0 50 HJAA COc1ccc(O[C@@H]2C(=O)N(c3cccc(Cl)c3)[C@H]2c2ccc3c(c2)OCO3)cc1 719131 OLSOTXRMIHDESU-VXKWHMMOSA-N 423.852 4.613 0 50 HJAA CCCn1c2ccccc2c2nnc(SCC(=O)Nc3c(C)cccc3C)nc21 720787 GYEAEOJNBVPEKM-UHFFFAOYSA-N 405.527 4.737 0 50 HJAA CC(C)CNC(=O)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 865921 NRSAJFVMUSVWFX-ONGXEEELSA-N 406.861 4.644 0 50 HJAA Cc1ccccc1-c1nc(S(=O)(=O)c2ccc(F)cc2)c(N2CCCCC2)o1 1052761 LYAFCIDLDJYVBF-UHFFFAOYSA-N 400.475 4.612 0 50 HJAA O=C(COc1ccc2ccccc2c1Br)NCc1ccc(Cl)cc1 1123966 ACVAQTPZGIZPAI-UHFFFAOYSA-N 404.691 4.951 0 50 HJAA Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)OCc3ccccc3)ccc12 1177144 WBXTVEGWRQJFFR-UHFFFAOYSA-N 414.457 4.814 0 50 HJAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3C(C)C)c1 5911438 DZEYFWGLHPABMK-ICSRJNTNSA-N 401.304 4.983 0 50 HJAA O=C(O)c1ccc(CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1 9359261 ZRBAIHYMBKKIBP-UHFFFAOYSA-N 422.897 4.973 0 50 HJAA c1ccc(-n2cccc2CN(CC2CCN(C3CCCC3)CC2)C[C@@H]2CCCO2)nc1 11937997 OEGOWEPEKPZUTD-VWLOTQADSA-N 422.617 4.508 0 50 HJAA Cc1c(CN2CCC(c3[nH]ncc3-c3cccc(C(F)(F)F)c3)CC2)cnn1C 12150984 YLHNDZHZQVGFGV-UHFFFAOYSA-N 403.452 4.517 0 50 HJAA CC(=O)c1cc(CC(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2)cs1 12457340 FKJOVYYACAOMJC-LJQANCHMSA-N 407.539 4.509 0 50 HJAA CSc1ccc(C(=O)[C@H]2CCCN(C(=O)c3nc(-c4ccccc4)[nH]c3C)C2)cc1 20599615 WSZHINYTAZLRRP-IBGZPJMESA-N 419.550 4.842 0 50 HJAA COc1ccc([C@@H]2CC(c3cccc(C)c3)=NN2C(=S)Nc2ccccc2)cc1 241644640 PSJWUWNJLXXADT-QHCPKHFHSA-N 401.535 5.552 0 50 HJAA CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H]3CC[C@]2(OC(C)=O)C(C)=O)C1 253612342 JLYQTAVPLWZAFP-NVFUFMQLSA-N 416.558 4.772 0 50 HJAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3[C@@H](O)C(=O)[C@@]12C 257347508 JUIAJKQHOKYMHP-SKWIETCCSA-N 404.591 4.775 0 50 HJAA COc1ccccc1O[C@H](C)CNC(=O)Nc1ccc(Oc2cccnc2)c(C)c1 466305613 FQYNWDLVZCVQLG-QGZVFWFLSA-N 407.470 4.780 0 50 HJAA COc1ccc2cc(CNC(=O)N3CCC[C@@H](c4ccc(F)c(O)c4)C3)ccc2c1 1875342340 LVPDHIXTQJXBPO-HXUWFJFHSA-N 408.473 4.782 0 50 HJAA COc1ccc(C2(c3noc(-c4ccc5c(c4)CCC[C@H]5N)n3)CCCC2)cc1OC 2325821911 LRKAFOFADKYIHB-HXUWFJFHSA-N 419.525 4.950 0 50 HJAA Cc1cccc(N2CCN(C(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)CC2)c1C 831800 CLKHIQFJSIIVNQ-INIZCTEOSA-N 407.341 4.726 0 50 HJAA O=C(Nc1ccc(F)cc1F)c1cnn2c1N[C@H](c1ccco1)C[C@H]2C(F)(F)F 866718 KNZXMOBTPOJPNI-ZFWWWQNUSA-N 412.318 4.667 0 50 HJAA CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CSCc1c(F)cccc1Cl 1064668 PPFASMYKXHINSR-CYBMUJFWSA-N 408.926 4.879 0 50 HJAA CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1 1121174 AGHQMFQYZOPOHS-UHFFFAOYSA-N 410.326 4.715 0 50 HJAA CCOc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2[C@H](C)CC)cc1 2925102 GTFVQOZGHZEBIU-CYBMUJFWSA-N 417.556 4.559 0 50 HJAA Cc1cc(NC(=S)NC(=O)c2ccccc2C)ccc1NC(=O)c1ccccc1 2978363 TVFZGWSBIFDSAD-UHFFFAOYSA-N 403.507 4.683 0 50 HJAA CCOc1ccccc1[C@@H]1SCC(O)=Nc2c1c(O)nn2[C@@H]1CCOC(C)(C)C1 5673346 GLHRZKVTMZEJED-ACJLOTCBSA-N 417.531 4.542 0 50 HJAA O=C(CCc1ccccc1)Nc1ccc(N2CCC(NCCc3ccco3)CC2)cc1 12456812 GCVSHUFLCQXPOW-UHFFFAOYSA-N 417.553 4.652 0 50 HJAA O=C(NC[C@H]1CCCN(C(=O)CCCCc2ccccc2)C1)c1ccccc1Cl 15071070 UICLCYWKHXOXMA-HXUWFJFHSA-N 412.961 4.721 0 50 HJAA C[C@H]1C[C@@H](C)CN(C(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3ccccc23)C1 17082448 RZEXILFQVUYNHJ-CALCHBBNSA-N 402.494 4.791 0 50 HJAA Cc1ccc(C(C)C)c(OC[C@H](O)CN2CCN(c3cc(Cl)ccc3C)CC2)c1 20109634 PMXNLCRKKUUYNG-OAQYLSRUSA-N 416.993 4.642 0 50 HJAA CCCCCn1c(=O)c(C(=O)Nc2cc(Cl)ccc2OC)c(O)c2ccccc21 100534663 SHVVIZJNSNCSAU-UHFFFAOYSA-N 414.889 4.812 0 50 HJAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(F)cc2)c(OC)c1 239266965 ZZYQHTRHDYUPHY-URXFXBBRSA-N 404.441 5.085 0 50 HJAA CN(C(=O)c1cc(-c2ccccc2F)on1)[C@@H](c1ccc(F)cc1)c1ccccn1 1875255261 VMCJJOFTIDVSMP-QFIPXVFZSA-N 405.404 4.876 0 50 HJAA Cc1cccc([C@@H](CNC(=O)c2sc3sccc3c2Cl)N2CCOCC2)c1 1875258621 NZWYTGBZQJGMMC-MRXNPFEDSA-N 420.987 4.728 0 50 HJAA O=C(/C=C/c1ccc(Oc2cccnc2)c(F)c1)NC[C@@H](O)c1ccc(Cl)cc1 2325726622 GKFUOQAMYPURKZ-ROTNKFJQSA-N 412.848 4.529 0 50 HJAA O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(-c2ccccc2)cc1 670703 ACDUMBOWSDORTA-UHFFFAOYSA-N 420.534 4.781 0 50 HJAA COc1ccc(NC2=C[C@@H](c3cccc(OC)c3)N(c3ccc(OC)cc3)C2=O)cc1 716221 DYSCFVBRAKTUAR-DEOSSOPVSA-N 416.477 4.796 0 50 HJAA aggregator Cc1ccc(S(=O)(=O)Nc2ccccc2OC(F)(F)[C@H](F)C(F)(F)F)cc1 754144 JUKSTYSGEVOPPJ-CQSZACIVSA-N 413.339 4.668 0 50 HJAA CCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc12 822122 MFEPFMLUIWOXEG-UHFFFAOYSA-N 409.463 4.872 0 50 HJAA COc1ccc([C@@H](CCN2C(=O)c3ccccc3C2=O)[C@@H]2CCOC(C)(C)C2)cc1 892513 CSELFABKMWUWRS-UYAOXDASSA-N 407.510 4.670 0 50 HJAA Clc1cccc(Cl)c1Cn1cnc2c(N3CCc4ccccc4C3)ncnc21 1127244 FRSAGWKMIVBILA-UHFFFAOYSA-N 410.308 4.744 0 50 HJAA COC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)c1cnccn1 2761783 RSHPFWSGZHUCIS-UHFFFAOYSA-N 408.266 4.551 0 50 HJAA COc1ccc(NC(=O)c2ccco2)c(NC(=O)CSc2ccc(Cl)cc2)c1 2836251 KCTXJTVLHTVGIZ-UHFFFAOYSA-N 416.886 4.925 0 50 HJAA CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCC)cc2)cc1 4687325 YLHWRYIVVCOZNW-UHFFFAOYSA-N 414.527 4.559 0 50 HJAA CC(=O)c1ccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2cccc(C)n2)s1 11938194 TWQQOQLMWWXCGB-QHCPKHFHSA-N 415.518 4.923 0 50 HJAA COCCN(Cc1ccccn1)[C@@H](Cc1ccccc1)C1CCN(C2CCCC2)CC1 12245867 FJRWNHUYYXCSQO-MHZLTWQESA-N 421.629 4.796 0 50 HJAA O=C(CCC1CCN(Cc2sc3ccccc3c2Cl)CC1)NC[C@H]1CCCO1 12465840 INADGQDVSJTTSL-QGZVFWFLSA-N 421.006 4.842 0 50 HJAA COc1cccc(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)c1 12596492 ALKNFAHUJBSHIX-UHFFFAOYSA-N 424.932 4.635 0 50 HJAA CCCCn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1cccc(Cl)c1)C3 14879094 OJEULEXEKSDBSZ-MRXNPFEDSA-N 401.963 4.559 0 50 HJAA C[C@H](CCn1cccn1)N1CCC(CCC(=O)Nc2ccc(F)c(Cl)c2)CC1 14959216 FVKZYRRGNWIJLI-MRXNPFEDSA-N 406.933 4.585 0 50 HJAA CC[C@H](C(=O)Nc1c(C)cccc1C)n1ccc(C(=O)Nc2c(C)cccc2C)n1 20617427 IOYWCHLWVYKAIE-HXUWFJFHSA-N 404.514 4.959 0 50 HJAA O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C1CCN(Cc2ccoc2)CC1 95506034 GEYUGZQGOIYUDK-UHFFFAOYSA-N 400.482 4.674 0 50 HJAA CN1c2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C(=O)N2CCC[C@H]21 169765737 MHTDUNHXYXSVQV-KRWDZBQOSA-N 423.822 4.623 0 50 HJAA CSc1cccc2c1CN(C(=O)c1cnc(SC)n1-c1ccc(F)cc1)CC2 1875343424 IJOVZMLTVLSBQX-UHFFFAOYSA-N 413.543 4.654 0 50 HJAA O=C(O)[C@@H]1CC[C@H](C2CCCCC2)CN1C(=O)c1cccc(Oc2ccncc2)c1 2325851932 NDDIIMBOIUEABL-UGKGYDQZSA-N 408.498 4.760 0 50 HJAA COc1ccc(NC2=C[C@H](c3ccc(OC)cc3)N(c3ccc(OC)cc3)C2=O)cc1 1219696 TUYSGTISVFXVBV-XMMPIXPASA-N 416.477 4.796 0 50 HJAA Cc1c(NC(=S)NC(=O)/C=C/c2ccccc2)cccc1-c1nc2ncccc2o1 2954901 UYJPERHAOBGJEO-OUKQBFOZSA-N 414.490 4.725 0 50 HJAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=N)NC2=O)cc1C 4854334 VLWVFSOFNDBYRC-MOSHPQCFSA-N 418.522 4.775 0 50 HJAA CCOC(=O)N[C@H](Nc1cc(C(F)(F)F)ccc1Cl)C(=O)c1ccccc1 5473167 IQSVTLIUIOFXFD-INIZCTEOSA-N 400.784 4.726 0 50 HJAA CSC[C@@H](C)N1CCC(Oc2cc(Cl)ccc2C(=O)N2CCCCC2)CC1 11874609 NITFCAHWBZOJQO-MRXNPFEDSA-N 411.011 4.561 0 50 HJAA Cc1ccc(C(=O)N(CCN2CCCCC2)C[C@@H]2CCCN(C3CCCC3)C2)s1 12051715 GTQXIOWLGLBUQL-OAQYLSRUSA-N 417.663 4.639 0 50 HJAA Cc1cc(C)n(C[C@@H](C)N2CCC(CCC(=O)Nc3ccccc3Cl)CC2)n1 12094424 JHFKDTXSBNFDSI-GOSISDBHSA-N 402.970 4.673 0 50 HJAA O=C(c1ccc(-c2ccccc2)cc1)[C@H]1CCCN(C(=O)c2cc(C3CC3)on2)C1 12192560 KFZXYWLGTLXAHS-NRFANRHFSA-N 400.478 4.954 0 50 HJAA CSc1ccccc1C(=O)[C@H]1CCCN(Cc2sc(N(C)C)nc2Cl)C1 19743629 POJKAUZZNUEHTR-ZDUSSCGKSA-N 410.008 4.679 0 50 HJAA CCc1cc(CNCc2cn(-c3ccccc3F)nc2-c2ccc(OC)cc2)on1 20994885 BDSOYDMCQNUMNL-UHFFFAOYSA-N 406.461 4.527 0 50 HJAA Cc1cc([C@H]2CCCN2C(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)no1 21718890 MNCULPUWOKVWPS-GOSISDBHSA-N 423.423 4.608 0 50 HJAA C[C@H](CCC(=O)O)[C@@H]1CC[C@H]([C@@H]2CC[C@@H]3CCCC[C@]3(C)[C@@H]2C(=O)O)[C@@]1(C)C(=O)O 33687270 YNMXEGGDGUBZKG-MTLPUSGOSA-N 422.562 4.912 0 50 HJAA O=C1[C@H]2[C@H](C(=O)N1c1cccc(Br)c1)C2(c1ccccc1)c1ccccc1 101104230 ITXRUHROZIWBRP-WOJBJXKFSA-N 418.290 4.555 0 50 HJAA CCCCOc1ccc(C2=NN3[C@H](c4ccc(F)cc4)Oc4ccccc4[C@H]3C2)cc1 239310286 IHOUFQCFAKWWPJ-RSXGOPAZSA-N 416.496 6.247 0 50 HJAA CN(C)C[C@H](c1ccccc1)N(C)C(=O)c1ccc(CSc2ccccn2)cc1 823680495 KOKSKKTYHQGAMH-JOCHJYFZSA-N 405.567 4.749 0 50 HJAA CC(C)Oc1ccc(CN2C[C@H](Cc3ccnc4ccccc34)[C@@H](O)C2)cc1Cl 1615735878 QPHNHUCVOVUYEO-CVDCTZTESA-N 410.945 4.711 0 50 HJAA Cn1ncc(C(=O)N[C@@H]2CCc3c2ccc(Cl)c3Cl)c1Cc1ccccc1 2325840951 ZQIQQBFZDJJHPS-GOSISDBHSA-N 400.309 4.735 0 50 HJAA Cc1c(OCC(=O)c2ccc(Br)cc2)ccc2c3c(c(=O)oc12)CCC3 1152012 BHVOJCCIDLKSHL-UHFFFAOYSA-N 413.267 4.614 0 50 HJAA Cc1ccc(C)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)c1 1156298 LREMWNGWFPPYSE-UHFFFAOYSA-N 404.495 4.791 0 50 HJAA CCOc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2cccc3ccccc23)cc1 1207983 CVIHCJQPMSHXGT-QFIPXVFZSA-N 417.534 4.670 0 50 HJAA Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc(Cl)cc4)cc3n2)cc1 1212712 JWZUHJIZSHJCPP-UHFFFAOYSA-N 421.913 4.509 0 50 HJAA CCSc1nnc2c(n1)OC1(CCCCC1)Nc1ccc(Br)cc1-2 2086937 AXORZNSBNVHLQU-UHFFFAOYSA-N 407.337 4.878 0 50 HJAA biogenic CN(CCCNC(=O)c1cc(Cl)ccc1Cl)CCCN(C)Cc1ccccc1 2922179 NIDZODKAALSVLQ-UHFFFAOYSA-N 422.400 4.567 0 50 HJAA CCOc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)OCCSCC)c3C)C2)cc1 4912607 GQECYMYXSYLZIC-INIZCTEOSA-N 401.528 4.544 0 50 HJAA COC(=O)c1c(NC(=S)N2c3ccccc3CC[C@@H]2C)sc2c1CCCC2 6625886 BRDKRQKXEGSIDL-ZDUSSCGKSA-N 400.569 4.952 0 50 HJAA CCCCc1nc2cc(C(=O)N3CCC(Oc4ccccc4OC)CC3)ccc2o1 11770019 FTCZLWLNBGQIJM-UHFFFAOYSA-N 408.498 4.863 0 50 HJAA CC[C@H](O)C1CCN(Cc2cn(-c3ccc(OC)cc3)nc2-c2cccc(F)c2)CC1 11840779 LXRHZPIGVAAUCI-DEOSSOPVSA-N 423.532 4.670 0 50 HJAA Cc1noc(C)c1C(=O)NC[C@@H]1Cc2cccc(-c3ccccc3C(F)(F)F)c2O1 11868621 JVDNBDRHEMDIKL-HNNXBMFYSA-N 416.399 4.711 0 50 HJAA O=C(c1ccc2nc(Cc3ccccc3F)oc2c1)N1CCC[C@@H]1c1ccccn1 12308891 CJXUGACDJPCMBC-OAQYLSRUSA-N 401.441 4.930 0 50 HJAA O=C(Nc1ccc(Oc2cccnc2)cc1)[C@@H]1CCCCN1C/C=C/c1ccco1 12449202 BWLGCKVMUAXIOB-ILHLOOHCSA-N 403.482 4.973 0 50 HJAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3ccc(C)cc3C)C2)c(OC)c1 12455321 JPUKWRRVXZDCEJ-NRFANRHFSA-N 424.585 4.629 0 50 HJAA O=C(Nc1ccnn1C1CCN(C2C3CC4CC(C3)CC2C4)CC1)c1ccccc1 12594652 WEJOIARMFDYMNT-UHFFFAOYSA-N 404.558 4.597 0 50 HJAA CCCCn1nc(C)c2c(C(=O)OC)cc(-c3cccc(Br)c3)nc21 13961142 DDLQVYDCJGZUTM-UHFFFAOYSA-N 402.292 4.756 0 50 HJAA COc1cccc(C(=O)NC[C@@H](C)Oc2cccc(CN(C)Cc3cccs3)c2)c1 15072891 BHTZQEPCCFACEK-GOSISDBHSA-N 424.566 4.586 0 50 HJAA O=S(=O)(Nc1ccc(-c2cn3cccnc3n2)cc1)c1cc(Cl)ccc1Cl 16447775 ZXPHNDWKJURHJI-UHFFFAOYSA-N 419.293 4.504 0 50 HJAA COc1ccc(-c2cnc3ccccc3n2)cc1NC(=O)c1ccc(Br)o1 16488636 DKLTVSIJCNWSDR-UHFFFAOYSA-N 424.254 4.913 0 50 HJAA CCOc1cc(-c2nnc(S)n2-c2ccc(F)cc2)cc(OCC)c1OCC 18122845 ODRFUUMPIXKJOD-UHFFFAOYSA-N 403.479 4.558 0 50 HJAA CC1(C)Cc2c(c(N3CCCC3)nc3sc4c(N5CCCCC5)ncnc4c23)CO1 20057411 CWCLJZZTRHIGNT-UHFFFAOYSA-N 423.586 4.681 0 50 HJAA CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1ncoc1C 95502233 FZFKNPQCKGUAPQ-HSZRJFAPSA-N 401.466 4.651 0 50 HJAA O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)N[C@@H]1C[C@H]2CC[C@H]1C2 101480731 YFDZDDQAGGHRQZ-FFZOFVMBSA-N 416.550 4.603 0 50 HJAA Cc1cc(C)c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@H]3C2=O)c(C)c1 245325635 GRSVHQCKZAIOBQ-GMKZXUHWSA-N 412.489 4.663 0 50 HJAA O=C(c1cc2ccccc2n1Cc1ccccc1)N1CCC[C@@H]1[C@H]1CCCC[C@@H]1O 252536318 IDTHMDWBUCJNHP-PFATUAPWSA-N 402.538 4.845 0 50 HJAA CC[C@H](C)COC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)[C@@H](O)C(=O)OC 334163121 LZIZKTVPTAHZCV-LIRRHRJNSA-N 411.325 4.834 0 50 HJAA COc1ccc(C(=O)NCC2(c3ccccc3)CC2)cc1Oc1ccc(CN)cc1F 1857689666 UWEQQXORXNSJIT-UHFFFAOYSA-N 420.484 4.547 0 50 HJAA CC(C)(C)c1nc(O)c2c(n1)[C@@]1(CCCN(Cc3ccnc4ccccc34)C1)CC2 1857691760 CFVDSASGCOOPOW-VWLOTQADSA-N 402.542 4.508 0 50 HJAA c1cncc(Oc2cc(-c3nc(CN4C[C@H]5CC[C@H]4C5)n(C4CCCC4)n3)ccn2)c1 1875348254 KOLIRKGINZQRJL-PXNSSMCTSA-N 416.529 4.627 0 50 HJAA C[C@@H]1C(=O)Nc2ccccc2CN1C(=O)c1ccc2c(ccn2Cc2ccccc2)c1 1875362647 NYHLQULQJHIQRD-GOSISDBHSA-N 409.489 4.673 0 50 HJAA Cn1ncc2c1ncn1nc(-c3cccc(COc4ccc(C(C)(C)C)cc4)c3)nc21 2802758 CDMRBCMVSXQUAM-UHFFFAOYSA-N 412.497 4.555 0 50 HJAA COc1cc(C(=O)O[C@@H](C(=O)c2ccc(C)cc2)c2ccccc2)cc(OC)c1OC 2811826 AHYRFIXIURIHGV-HSZRJFAPSA-N 420.461 4.802 0 50 HJAA C[C@H](c1ccccc1)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 5723177 ZQWJZRLWGALBIQ-WAIKUNEKSA-N 401.462 4.782 0 50 HJAA CN(CC[C@@H]1CCCCO1)C(=O)c1csc2nc(-c3ccccc3Cl)cn12 12438852 FJCCQAJWDIMOJD-AWEZNQCLSA-N 403.935 4.747 0 50 HJAA Cc1c([C@@H](C)NCc2sc(N3CCCC3)nc2Cl)cnn1-c1cccc(F)c1 19227748 HSLXHXWVYSVJSC-CYBMUJFWSA-N 419.957 4.881 0 50 HJAA CSc1ncc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2ccc(F)cc2)cn1 20598555 IQNVWTYMYPGEPD-JOCHJYFZSA-N 404.514 4.967 0 50 HJAA O=C(O)[C@@H]1[C@@H](C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)[C@H]2C=C[C@H]1C2 101403859 BCPFHFTYCQVWBK-DMAMZFHHSA-N 409.294 4.578 0 50 HJAA O=C(Cc1cccc2cnccc12)Nc1nnc(-c2cccc(C(F)(F)F)c2)s1 1438265616 LLLILJUWVVNHFC-UHFFFAOYSA-N 414.412 4.953 0 50 HJAA Cc1ccc(-c2nc([C@@H]3C[C@@]34CCOC4)n(-c3cccc(Br)c3)n2)cc1 1875349345 ULNQUBGJIXEZDO-GHTZIAJQSA-N 410.315 4.899 0 50 HJAA COc1ccc(-c2csc3ncn(Cc4c(F)cccc4Cl)c(=O)c23)cc1 645740 LYSCWHYLJMJDLB-UHFFFAOYSA-N 400.862 4.974 0 50 HJAA CCOc1ccc(S(=O)(=O)Nc2cc(Cl)c3oc4c(c3c2)C(=O)CCC4)cc1 844079 GYHXJOAVQHQDED-UHFFFAOYSA-N 419.886 4.805 0 50 HJAA COc1ccc(C(=O)Nc2cc3c(cc2C(=O)c2ccccc2Cl)OCCO3)cc1 1057465 BPEFRHYCMHROCU-UHFFFAOYSA-N 423.852 4.603 0 50 HJAA Cc1ccc(Oc2ccc3c(c2)C(=O)N(c2cc(C(=O)O)ccc2C)C3=O)cc1C 1120257 DKEVKDRCVZCRIU-UHFFFAOYSA-N 401.418 4.903 0 50 HJAA CCc1cccc(C)c1NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O 1139579 OEHCHSGSNCIEGG-UHFFFAOYSA-N 422.550 4.776 0 50 HJAA Cc1nc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)sc1C(=O)N(C)C 2772592 ZMHNJHWZNGCHAT-UHFFFAOYSA-N 414.339 4.927 0 50 HJAA C[C@H]1CCc2c(sc3ncn4nc(-c5ccc(Cn6cc(Cl)cn6)o5)nc4c23)C1 2789699 FCQRWQAWUHSCHM-NSHDSACASA-N 424.917 4.622 0 50 HJAA CC(C)(C)NC(=O)c1cccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)c1 4825020 UYUJKVLXZJZWHR-UHFFFAOYSA-N 416.477 4.832 0 50 HJAA COC(=O)c1ccc(-c2nc(CN3CCC[C@@H]3c3cccc(OC)c3)c(C)o2)cc1 11932945 UHKSZPKXMRMLQZ-JOCHJYFZSA-N 406.482 4.782 0 50 HJAA Cc1cc(F)ccc1NC(=O)CC[C@H]1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1 12093856 MKRBVLRGDHJLFH-QGZVFWFLSA-N 407.489 4.887 0 50 HJAA COc1cccc(CN2CCC[C@@]3(CCN(C(=O)CCCCc4ccccc4)C3)C2)c1 12432942 NWCQIJDFLHJSAE-HHHXNRCGSA-N 420.597 4.923 0 50 HJAA Cc1cccc(CNc2ncnc3sc(C(=O)NCCC4=CCCCC4)c(C)c23)n1 14998950 NOTXWKPHNXDUAW-UHFFFAOYSA-N 421.570 4.936 0 50 HJAA Cn1c(CN2CCC(CCC(=O)NCc3cccc(Cl)c3)CC2)nc2ccccc21 15062434 DVDBGRPJQZRIGB-UHFFFAOYSA-N 424.976 4.535 0 50 HJAA COC[C@H]1CCCN(Cc2cn(-c3ccccc3C)nc2-c2ccc(OC)c(F)c2)C1 15068354 LNSPHAUVRSLWOB-IBGZPJMESA-N 423.532 4.854 0 50 HJAA CCOc1ccc(CN2CCC[C@H](C(=O)c3cccc(C(F)(F)F)c3)C2)cc1CO 19743369 XUNBNGCSHSXQRB-SFHVURJKSA-N 421.459 4.691 0 50 HJAA Cc1cccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@@H](c2ccccc2)N3)c1C 239105246 ICMXSWQUPHCUOU-VAOGHPRRSA-N 422.572 6.852 0 50 HJAA CCn1c(SCC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)nnc1-c1ccc(Cl)cc1 241897144 TVZAKGCUDUBVNF-CKEIUWERSA-N 406.983 4.651 0 50 HJAA O=C(NC[C@@H]1[C@H]2Cc3ccccc3[C@@H]21)N1CCC(c2nc3ccccc3s2)CC1 426538585 JRHCJBYPWHSUFZ-KNKQGSTJSA-N 403.551 4.771 0 50 HJAA COc1ccc(OC[C@H]2CCCN(Cc3cc(CN4CCCC4)cs3)C2)cc1 952968442 MCBFCVMWKMLGKG-IBGZPJMESA-N 400.588 4.644 0 50 HJAA O=C1Cc2cc(CCCC(=O)N3CCC[C@H](Cc4ccc(Cl)cc4)C3)ccc2N1 1875258171 QCRHYSDIFKQCIW-LJQANCHMSA-N 410.945 4.639 0 50 HJAA CC[C@H](NC(=O)CCc1cncc2ccccc12)[C@@H](O)c1c(F)cccc1Cl 2325737217 BETKOWVXWBRENG-SIKLNZKXSA-N 400.881 4.588 0 50 HJAA Cc1cc(Cl)c(O)c(NS(=O)(=O)c2ccc3nc(Cl)sc3c2)c1F 2325874743 ZNVMBMMZULBMFO-UHFFFAOYSA-N 407.275 4.557 0 50 HJAA C[C@@H](C(=O)N[C@@H](CC(=O)O)c1cc(Cl)cc(Cl)c1)c1c(F)cccc1F 2325877375 PTYBGVVUEPGLTC-PSLIRLAXSA-N 402.224 4.707 0 50 HJAA Cc1ccc(-c2csc3ncnc(Sc4nnnn4-c4ccccc4)c23)cc1 632122 CJFUQXPREWZNKO-UHFFFAOYSA-N 402.508 4.794 0 50 HJAA Cc1cc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)n2)no1 707447 QEEUKXKXSCLAPM-UHFFFAOYSA-N 402.479 4.838 0 50 HJAA COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC3)c(Cl)c2)cc1Cl 1161440 FGTATSPDLAUHHQ-UHFFFAOYSA-N 424.353 4.729 0 50 HJAA CCOCCOC(=O)c1cccc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)c1 1771506 QAFSHNAONILAQI-VQHVLOKHSA-N 408.281 4.839 0 50 HJAA CCOC(=O)c1cc(C(=O)c2ccc(OC)cc2)n2c1ccc1cc(OC)ccc12 2532659 WVDUHOBHZIAQDH-UHFFFAOYSA-N 403.434 4.517 0 50 HJAA CCCCC(=O)Nc1ccc(C(=O)Nc2ccc(I)cc2)cc1 2857704 YAUZHLFGJRQGQK-UHFFFAOYSA-N 422.266 4.672 0 50 HJAA COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O 3864124 WJGWGNCAMCGDBK-GJZGRUSLSA-N 415.511 4.648 0 50 HJAA O=C(Nc1nnc(SCc2ccccc2)s1)c1ccccc1Br 4844624 UCJNNTOZNSUXQH-UHFFFAOYSA-N 406.330 4.845 0 50 HJAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)[C@@H](C)c2ccccc2)C3)s1 12218284 VCZARBXVHYKPIY-IFXJQAMLSA-N 423.509 4.980 0 50 HJAA COCc1ccc(CN(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)o1 12308821 PZIKTDPCBQCKTC-JOCHJYFZSA-N 411.590 4.868 0 50 HJAA COc1ccc(-c2nc(CN3CCC(OCc4ccccc4)CC3)c(C)o2)c(OC)c1 15078485 TUOYGIWKVKCZMA-UHFFFAOYSA-N 422.525 4.848 0 50 HJAA C[C@H](c1ccc(-c2ccc3nc(C4CC4)cc(C(=O)O)c3c2)cc1)N1CCOCC1 67694808 HDJXAHZWPRZDLC-MRXNPFEDSA-N 402.494 4.871 0 50 HJAA 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]3C[C@@H](O)[C@@]21C 118912987 ZHUOOEGSSFNTNP-WUSWSPBQSA-N 406.607 4.566 0 50 HJAA CSc1ccc(-c2noc(-c3nnn4c3CO[C@@H](c3ccc(C)cc3C)C4)n2)cc1 169758513 XEQHAWSUQRYQIU-LJQANCHMSA-N 419.510 4.605 0 50 HJAA Cc1sc2nc(-c3nnc(-c4ccccc4)o3)[nH]c(=O)c2c1-c1ccc(F)cc1 170610681 LVBOMLHQUYUEJS-UHFFFAOYSA-N 404.426 4.816 0 50 HJAA Cc1noc(-c2ccccc2C(=O)Nc2ccc(Sc3ncccn3)cc2C)n1 170640233 XMTDPYNMFSGIEQ-UHFFFAOYSA-N 403.467 4.547 0 50 HJAA CC(C)C[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2ON1c1ccccc1 226992052 VWOCTRMVELYDAU-XPWALMASSA-N 400.478 4.564 0 50 HJAA O=C1C[C@H](c2ccc3c(c2)OCCO3)c2cn(Cc3ccccc3)c3cccc(c23)N1 263586447 UODUSVTYRXYIBB-LJQANCHMSA-N 410.473 4.935 0 50 HJAA biogenic COCCn1cc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)c2ccccc21 2325822918 WMHXZPHXSIDEFP-UHFFFAOYSA-N 412.917 4.625 0 50 HJAA CCCc1c(C(=O)OCc2nc3ccccc3n2CC)nnn1-c1cccc(Cl)c1 2325870578 FQGUOQONRBBKSY-UHFFFAOYSA-N 423.904 4.600 0 50 HJAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1ccc(Cl)cc1 860554 ZUCNGMYNQSJMMM-UHFFFAOYSA-N 421.913 4.714 0 50 HJAA Cc1ccc(N2C(=O)C[C@H](Sc3ccccc3C(=O)Nc3ccccc3)C2=O)cc1 1112841 UYAJZQJGAHZZGU-NRFANRHFSA-N 416.502 4.672 0 50 HJAA O=C(Nc1sc2c(c1C(=O)NCCc1ccccc1)CCCC2)c1ccc(F)cc1 1117727 QUXNREDUQPDAKN-UHFFFAOYSA-N 422.525 4.991 0 50 HJAA COc1ccc(OCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1 1138869 OXBKBFMVFNKZCE-UHFFFAOYSA-N 406.869 4.805 0 50 HJAA CN1C(=O)c2ccc(NC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)cc2C1=O 2825617 AXECLZOZMRLHCU-UHFFFAOYSA-N 415.232 4.732 0 50 HJAA CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]21 4245612 RYMZZMVNJRMUDD-SWMJRZLBSA-N 418.574 4.586 0 50 HJAA in-vitro Cc1c(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)sc2ncnc(NCc3ccccn3)c12 11790242 NYDHYJXXQADYSA-IRXDYDNUSA-N 421.570 4.659 0 50 HJAA CC(=O)c1ccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2cccc(C)n2)s1 11938195 TWQQOQLMWWXCGB-HSZRJFAPSA-N 415.518 4.923 0 50 HJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3sccc3C)C2)c(C)c1 12713281 ZHHGDLZMRWDZQW-KRWDZBQOSA-N 400.544 4.645 0 50 HJAA C[C@H](Cc1cnccn1)NCc1cn(-c2ccc(F)cc2)nc1-c1ccccc1Cl 20600797 MFYABUJQJFGBJO-MRXNPFEDSA-N 421.907 4.843 0 50 HJAA COc1cc2cc(CN3CCC[C@H](O)C3)c(-c3cccc(Cl)c3)nc2cc1OC 72439306 BLUKEXWNXAGHPM-IBGZPJMESA-N 412.917 4.529 0 50 HJAA CC(=O)O[C@H]1c2cc3ccccc3nc2Sc2nc(-c3ccc(Cl)cc3)nn21 221529380 QZXGJUOEJHNMQO-IBGZPJMESA-N 408.870 4.721 0 50 HJAA C[C@H](CCC(=O)O)[C@@H]1CC[C@H]([C@@H]2CC[C@@H]3CCCC[C@]3(C)[C@H]2C(=O)O)[C@@]1(C)C(=O)O 254909194 YNMXEGGDGUBZKG-ASXPCXICSA-N 422.562 4.912 0 50 HJAA COc1cccc(CN2CCC[C@]3(CCc4cnc(-c5ccccc5)nc43)C2)c1OC 1704338423 UPNYHFFGUWAFJQ-SANMLTNESA-N 415.537 4.641 0 50 HJAA CCCCc1nc(-c2oc3ccc(Cl)cc3c2C)n([C@]2(C)CCS(=O)(=O)C2)n1 1875341467 UPHUWUQSNNJVOO-HXUWFJFHSA-N 421.950 4.529 0 50 HJAA CCOc1cc(C(=O)NC(=S)Nc2c(C)cccc2C)cc(OCC)c1OCC 724557 NYTKISYHEQDOFV-UHFFFAOYSA-N 416.543 4.626 0 50 HJAA O=C(c1cn[nH]c1)N1CCC(n2c(C3CCC3)nc3cc(C(F)(F)F)ccc32)CC1 12510436 ZQPIPYPWRYTJIN-UHFFFAOYSA-N 417.435 4.523 0 50 HJAA COc1cccc(CN2CCN(C(=S)Nc3ccc(Cl)c(Cl)c3)CC2)c1 20274236 QOBVVMQBNQLZNJ-UHFFFAOYSA-N 410.370 4.517 0 50 HJAA C[C@H](NC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)[C@H]1C[C@H]2CC[C@H]1C2 239309148 HFRNHJYJVOKNSJ-YDOGGIDRSA-N 424.972 5.142 0 50 HJAA O=C(c1ccc(N2CCCC2)c(Cl)c1)N1CCC([C@@H](O)c2cccs2)CC1 1506419391 ZSMLHXKGBYTTKL-HXUWFJFHSA-N 404.963 4.588 0 50 HJAA COc1ccc(-c2cc(NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)ncn2)cc1 1875355805 AJRODPCEJBKXQA-UHFFFAOYSA-N 420.469 4.752 0 50 HJAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(-c3nc([C@@H]4CCCN4)no3)c12 2325705603 MKMHNSDVGUTNHM-AWEZNQCLSA-N 415.375 4.692 0 50 HJAA CSc1nnc2c(n1)O[C@@H](c1ccccc1Br)Nc1ccccc1-2 994436 GNUJAPMYQRUZEM-HNNXBMFYSA-N 401.289 4.526 0 50 HJAA CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(C)cc2Cl)c1 2827910 KQQOGFFBEKCXNP-UHFFFAOYSA-N 403.935 4.904 0 50 HJAA CCN1CCN(c2ccc(NC(=O)COc3ccc(C4CCCCC4)cc3)cc2)CC1 4123067 URTHIPJGEZJFRB-UHFFFAOYSA-N 421.585 4.894 0 50 HJAA CN(C[C@@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1ccccc1 12457818 DPVQROISIRWLKZ-IBGZPJMESA-N 404.476 4.732 0 50 HJAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)NC2CCCCC2)c1 12595102 IIWWCSZYAQDCFZ-UHFFFAOYSA-N 400.563 4.544 0 50 HJAA CC(C)(C)c1ccc(OC(=O)c2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)cc1 17987396 GNLCHJHSIYMFMX-OYRHEFFESA-N 405.494 4.883 0 50 HJAA Cc1cc(NC[C@H]2CCCO2)n2nc(C(F)(F)F)c(-c3ccccc3Cl)c2n1 21790537 ZWJHQPXBYJYBIJ-GFCCVEGCSA-N 410.827 4.968 0 50 HJAA COC[C@@H]1CCN(Cc2cc3ccc(C)cc3nc2-c2ccc(OC)c(OC)c2)C1 72409931 GLAGFCKNJZSIDY-GOSISDBHSA-N 406.526 4.696 0 50 HJAA COc1ccc(C2=NN(C(=O)CCC(=O)O)[C@@H](c3cccc(Cl)c3Cl)C2)cc1 225848502 NRIVHJNMNFNXES-QGZVFWFLSA-N 421.280 4.545 0 50 HJAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccncc2)cc1OC 239296759 DFYUZZZPOQYICT-CVDCTZTESA-N 421.884 4.995 0 50 HJAA Cc1nn(C)c(C)c1/C=C1/C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O 1857741738 IFDSJTUAVYQLDO-CNFAAJEWSA-N 412.618 4.795 0 50 HJAA CCCCn1nc(-c2cccc(NC(C)(C)C)n2)nc1-c1cnn2cccc(OC)c12 1875348517 UFZKCIZOTMDYRU-UHFFFAOYSA-N 419.533 4.674 0 50 HJAA Cc1cc(C)cc(OC(=O)COc2ccc(Br)cc2Br)c1 727729 AJQJGFQVFKVHLK-UHFFFAOYSA-N 414.093 4.813 0 50 HJAA COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NC4CCCCC4)c3N2)c1 884110 KCOGZWJQJJXTPY-QZTJIDSGSA-N 422.451 4.615 0 50 HJAA COc1ccc(Oc2coc3cc(OC(=O)c4ccc(F)cc4)ccc3c2=O)cc1 940499 BIILWENITIYLFS-UHFFFAOYSA-N 406.365 4.952 0 50 HJAA biogenic COc1cc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)cc(OC)c1OC 1001853 NKIZUUDAMWOGNX-NBGIEHNGSA-N 416.477 4.955 0 50 HJAA CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]12 1213310 AJJFVMRRTVLRFE-QDBPJBAASA-N 421.496 4.850 0 50 HJAA Cc1ccccc1C(=O)Oc1ccc(/C=C2/N=C(c3ccccc3F)OC2=O)cc1 2821281 AGQHRMZEWMXELP-KGENOOAVSA-N 401.393 4.698 0 50 HJAA COc1ccc(NC(=O)c2ccccc2NC(=O)CSCc2ccccc2)cc1 2875675 QNPYQQQUABGKKJ-UHFFFAOYSA-N 406.507 4.819 0 50 HJAA CCOc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)OCc4ccccc4)c3C)C2)cc1 6819396 USHGNNSFSKIERA-LJQANCHMSA-N 403.478 4.992 0 50 HJAA O=C(N[C@H](c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)OCc1ccccc1 14008014 QZAUJXSQDZWJSB-FQEVSTJZSA-N 415.898 4.739 0 50 HJAA in-vitro COc1ccc(-n2nc(C3CC3)c3c(C(F)F)cc(-c4cnn(C)c4C)nc32)cc1 20602866 DFRVJTCPJQCAQV-UHFFFAOYSA-N 409.440 4.953 0 50 HJAA COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccco3)nc21 20603726 ZLZLCNUFNPNSNC-UHFFFAOYSA-N 419.384 4.731 0 50 HJAA C[C@@H]1CCc2sc3ncnc(N4CCN(Cc5ccc(Cl)cc5)CC4)c3c2C1 54360504 RHKBPTWTEQWDCS-OAHLLOKOSA-N 412.990 4.792 0 50 HJAA CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(Oc4ccc(Br)cc4)cc3)C(=O)[C@H]12 101877902 CZQMVJIXOKQYHH-XVVDYKMHSA-N 424.294 4.943 0 50 HJAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4C[C@@H](N5CCCCC5)C(=O)[C@@]4(C)CC[C@H]32)C1 253499904 QZQARKHEFRUGSK-ZQOUTVJKSA-N 415.618 4.994 0 50 HJAA biogenic CCNC(=O)[C@H]1CCN(Cc2ccc3c(c2)C2c4ccccc4C3c3ccccc32)C1 952964197 OIKWQSQASDUXTM-NVJGINGZSA-N 408.545 4.632 0 50 HJAA Cc1c(C(=O)Nc2ccc(Oc3cccnn3)c(Cl)c2)cnn1-c1ccccc1F 1857530387 IAGCMRPBXYAGQN-UHFFFAOYSA-N 423.835 4.808 0 50 HJAA FC(F)(F)Cc1ccc(-c2nccn2CC2(N3CCOCC3)CCCCC2)cc1 1857706134 BBCXUBQBOMGZBS-UHFFFAOYSA-N 407.480 4.690 0 50 HJAA Cc1ccc(OCCCNC(=O)/C=C/c2ccc(OCc3cccnc3)cc2)cc1 2325700769 URHAOAOVSBSJIG-NTEUORMPSA-N 402.494 4.568 0 50 HJAA Cc1ccc2c(c1)[C@H](CCC(=O)O)CN2C(=O)c1c[nH]nc1-c1ccc(Cl)cc1 2325828951 WOQWMSMVRJKEOO-OAHLLOKOSA-N 409.873 4.647 0 50 HJAA O=C(c1ccc(COc2ccccc2Cl)cc1)N1CCN(c2ccccc2)CC1 673501 WRFPAEQOBUCNKD-UHFFFAOYSA-N 406.913 4.881 0 50 HJAA Cc1ccccc1O[C@@H]1C(=O)N(c2cccc(Cl)c2)[C@H]1c1ccc2c(c1)OCO2 717744 MVWUTTNBHFPKSA-VXKWHMMOSA-N 407.853 4.913 0 50 HJAA O=C(OCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2ccccc2c1O 1115795 CABDEULJDFLEOM-UHFFFAOYSA-N 418.470 4.735 0 50 HJAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(N2CCCC2)cc1 1181173 NBHHNYKGNRKCCN-UHFFFAOYSA-N 405.523 4.575 0 50 HJAA COc1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1Br 1429233 PFGGTYISKPDJFZ-UHFFFAOYSA-N 401.289 4.570 0 50 HJAA CC(=O)c1ccc(NC(=O)N2CCC[C@H](C(=O)c3cccc(OC(C)C)c3)C2)cc1 11700935 UZFLQDHNSKFZTE-FQEVSTJZSA-N 408.498 4.803 0 50 HJAA CC(=O)c1cccc(CN2CCC(CCC(=O)NCc3cccc(Cl)c3)CC2)c1 11814756 KLVKSFWHHRMQRR-UHFFFAOYSA-N 412.961 4.851 0 50 HJAA c1ccc(CN2CCC[C@]3(CCCN(Cc4nc(-c5ccccc5)no4)C3)C2)cc1 12756102 CVIPKKGYEATDSW-VWLOTQADSA-N 402.542 4.615 0 50 HJAA Brc1ccc(C2=NN3[C@H](c4ccccc4)Oc4ccccc4[C@H]3C2)cc1 239347145 METDTICNCWBEDZ-IRLDBZIGSA-N 405.295 5.691 0 50 HJAA Cc1ccc(C)c(NC(=O)CN2CC[C@]3(O)CCCC[C@@H]3[C@H]2c2ccc(F)cc2)c1 245226213 KTVXTLHHFMATLT-NQHRYMMQSA-N 410.533 4.749 0 50 HJAA COc1ccc(C2=NN3[C@H](c4ccccc4OC)Oc4ccccc4[C@H]3C2)c(OC)c1 247817592 BXEJTVFSQKSIHC-BWKNWUBXSA-N 416.477 4.955 0 50 HJAA C[C@H](CC(=O)NC[C@@H]1CC(=O)N(C)[C@H]1c1ccccc1)c1ccc(C(F)(F)F)cc1 252510603 APFGAKLQYVVNGY-QRFQSNJMSA-N 418.459 4.535 0 50 HJAA O=C(/C=C/c1ccc(Br)o1)Oc1ccc(OCc2ccncc2)cc1 916849937 MSKAOLKNPICBLD-SOFGYWHQSA-N 400.228 4.635 0 50 HJAA N[C@@H]1CCCc2cc(-c3nc(-c4c(Cl)nc5cc(Cl)ccn45)no3)ccc21 2325821803 BMGUQEWVQUHGJR-CQSZACIVSA-N 400.269 4.694 0 50 HJAA COc1ccc(O[C@@H]2C(=O)N(c3cccc(Cl)c3)[C@@H]2c2ccc3c(c2)OCO3)cc1 719129 OLSOTXRMIHDESU-YADHBBJMSA-N 423.852 4.613 0 50 HJAA Cc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3C)c2)cc1 882121 OUHBVQPHHMUDAD-UHFFFAOYSA-N 403.507 4.683 0 50 HJAA COc1ccc(C(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCCC3)cc1OC 2081801 HXBAOWIRVFLSSQ-UHFFFAOYSA-N 417.527 4.852 0 50 HJAA Clc1ccccc1-c1nnc2sc(COc3ccc(Br)cc3)nn12 2861832 RQMMTUXGCGTMLP-UHFFFAOYSA-N 421.707 4.848 0 50 HJAA Cc1ccc(-n2s/c(=N/S(=O)(=O)c3ccc(C)cc3)nc2-c2ccccc2)cc1 11617213 IHBSXIRIKRVVMC-ZNTNEXAZSA-N 421.547 4.507 0 50 HJAA CCN(Cc1[nH]c2ccc(Cl)cc2c1C)CC1CCN(C2CCN(C)CC2)CC1 11878901 VSIMQOFTCYCBDE-UHFFFAOYSA-N 417.041 4.758 0 50 HJAA CCCn1c(SCC(=O)NC2CCCCC2)nnc1-c1csc2c1CCCC2 17091643 YUEREKXNUYDRSE-UHFFFAOYSA-N 418.632 4.836 0 50 HJAA Cc1ccc(Cl)cc1NC(=O)c1cnn(C)c1C(=O)Nc1cc(Cl)ccc1C 20616345 RVVQYDKMCBRUNE-UHFFFAOYSA-N 417.296 4.848 0 50 HJAA CCOC(=O)C1(CCCc2ccccc2)CCN(Cc2nc3ccccc3n2C)CC1 55384625 PCAWZHDHJDVCNQ-UHFFFAOYSA-N 419.569 4.742 0 50 HJAA O=C(c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)N1CCC(F)(F)CC1 77565743 WRHRJFNDJDMDFM-UHFFFAOYSA-N 417.500 4.590 0 50 HJAA C[C@@H](N[C@@H]1CCc2ccccc2C1)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 239358446 NINAZDLRIMHKBR-IJYCXAKNSA-N 420.040 6.714 0 50 HJAA C[C@@H](C(=O)Nc1ccc2ccccc2c1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 252445433 ZRBAGJVDJFTENS-JTSKRJEESA-N 402.494 4.775 0 50 HJAA C[C@@H]1CC[C@H](c2ccccc2)N(S(=O)(=O)c2cccc(OC(F)(F)F)c2F)C1 1309485855 OQBOPMWNZIEUDG-UKRRQHHQSA-N 417.424 4.886 0 50 HJAA CC1CCN(C[C@H](C)c2nnc(-c3cc(OC(F)F)cc(OC(F)F)c3)o2)CC1 1325797073 KFRLUVKMJQWGEM-LBPRGKRZSA-N 417.403 4.775 0 50 HJAA Cc1ccc2c(c1C)OCCC[C@H]2NCc1ccc(NC(=O)c2cccnc2)cc1 2325742481 KOYRTAQOXZCPKU-HSZRJFAPSA-N 401.510 4.954 0 50 HJAA COc1ccc(-n2ncc(C(=O)N3C[C@@H](C)c4ccc(OC)cc43)c2C(C)C)cc1 2325829848 UNNFSNBMJWCJNF-MRXNPFEDSA-N 405.498 4.777 0 50 HJAA Cc1c(NC(=S)NC(=O)c2ccccc2Cl)cccc1-c1nc2ncccc2o1 723272 WNMIEIGPETUJBG-UHFFFAOYSA-N 422.897 4.978 0 50 HJAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCc5ccccc5C4)c3n2)cc1 815318 JSMAWDRIJKXYML-UHFFFAOYSA-N 418.447 4.841 0 50 HJAA O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=S)N1c1ccccc1 1130747 LXOZEAWFTNVFPH-JTHBVZDNSA-N 409.514 4.816 0 50 HJAA biogenic,in-vitro O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)C(c1ccccc1)c1ccccc1 2986211 BIYFYYSFHCDBPN-UHFFFAOYSA-N 406.913 4.947 0 50 HJAA CC1(C)Cc2c(c(N3CCCCC3)nc3sc(C(=O)c4ccccc4)c(N)c23)CO1 4785616 WUPZGMFWRVSUQG-UHFFFAOYSA-N 421.566 4.951 0 50 HJAA Cc1ccc(O)c(-c2n[nH]c3c2[C@@H](c2ccc(F)cc2)N(Cc2ccco2)C3=O)c1 8606612 MLHCQZDSAJKJLL-JOCHJYFZSA-N 403.413 4.568 0 50 HJAA aggregator O=C(NC[C@@H]1CCCN(C/C=C/c2ccccc2)C1)c1cccc(C(F)(F)F)c1 11711498 RXRWSDXYHZNELW-SQUITACLSA-N 402.460 4.861 0 50 HJAA COCCc1nc2ccc(C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C(C)C)cc2o1 11873668 BDENZZSKHMMAME-DEOSSOPVSA-N 417.509 4.894 0 50 HJAA O=C(Nc1ccc(Oc2ccccc2F)cc1)C1CCN(C(=O)c2ccccn2)CC1 12466725 YSJRUCHDUBVZQP-UHFFFAOYSA-N 419.456 4.504 0 50 HJAA COc1ccccc1CCC(=O)N[C@@H]1CC(C)(C)Cc2c1cnn2-c1ccccc1 12583861 QFZSDNZHMMVJHM-OAQYLSRUSA-N 403.526 4.643 0 50 HJAA O=C(c1ccc(O)nc1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1Cl 12701801 BBRQSBOJMXZABK-QFIPXVFZSA-N 403.869 4.710 0 50 HJAA C[C@@H](CC(F)(F)F)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1 14967105 IGKOOWGHTRLYHH-KRWDZBQOSA-N 422.495 4.822 0 50 HJAA COc1ccc2cc(C(=O)[C@H]3CCCN(Cc4c(C)nn(C)c4Cl)C3)ccc2c1 15062472 AVUJVNNDPCIDDB-IBGZPJMESA-N 411.933 4.639 0 50 HJAA CCc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(CCCOC)c3n2)cc1 20605588 RKVWWXDOWDPRAS-UHFFFAOYSA-N 423.460 4.739 0 50 HJAA O=C(c1cccc(C(F)(F)F)c1)[C@H]1CCCN(Cc2ccc3nsnc3c2)C1 55074224 KSRVQCQIJAWSBE-HNNXBMFYSA-N 405.445 4.805 0 50 HJAA O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)[C@@H]1CCCN1Cc1cscn1 95523815 GDXMXKOIEZZJFY-IBGZPJMESA-N 404.495 4.554 0 50 HJAA COc1ccccc1-c1noc(-c2cc3n(n2)C[C@@H](c2ccc(Cl)cc2)OC3)n1 263616794 KOJVSYRLMLUJRB-IBGZPJMESA-N 408.845 4.534 0 50 HJAA Cc1ccc2c(c1)OC(C)(C)C[C@H]2NCc1cc2ccccc2nc1N1CCOCC1 952979193 HRVNJDGIDISYQV-HSZRJFAPSA-N 417.553 4.772 0 50 HJAA O=C(Nc1ccc(Oc2ccc(Cl)cc2)nc1)c1ccc(-c2ccncc2)nc1O 1875258163 KQBKQFCYILIJMS-UHFFFAOYSA-N 418.840 4.942 0 50 HJAA COc1cc(C(=O)Nc2cccc(-c3cn4cccc(C)c4n3)c2)cc(OC)c1OC 800807 FIRLMVXVEXHHQH-UHFFFAOYSA-N 417.465 4.588 0 50 HJAA Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccccc4)cs3)cc2)no1 813362 YOJKVZGSEXCBPP-UHFFFAOYSA-N 412.496 4.651 0 50 HJAA CC[C@@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)Nc1nc2ccccc2s1 877519 NDWVHUDCODYLFC-CQSZACIVSA-N 420.523 4.625 0 50 HJAA O=C(NCCC1=CCCCC1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 1066292 UBUBRZOGSJEYHY-UHFFFAOYSA-N 418.946 4.761 0 50 HJAA CCOC(=O)c1ccc(COC(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)o1 1107715 MSNOLCKQZRSGKA-UHFFFAOYSA-N 418.405 4.530 0 50 HJAA O=C(COc1ccc(Br)cc1)Nc1cccc(-c2nc3ncccc3o2)c1 1216767 QGKDHEZHHKRQRO-UHFFFAOYSA-N 424.254 4.670 0 50 HJAA CCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C)(c5ccccc54)[C@H]3C2=O)cc1 1225933 VMTHSBSXUYEGFL-AYIBLLACSA-N 409.485 4.656 0 50 HJAA biogenic CC(=O)c1c(C(C)=O)c(C)n(CCCCn2c(C)c(C(C)=O)c(C(C)=O)c2C)c1C 2423003 QJTMEQQSBLMAHQ-UHFFFAOYSA-N 412.530 4.814 0 50 HJAA CCOC(=O)c1ccc(NCc2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1 2886478 SLTHBKQYHSIQMR-UHFFFAOYSA-N 424.522 4.585 0 50 HJAA CCOc1ccc(NC(=O)CSc2nc3ccc(NC(=O)CC)cc3s2)cc1 2971241 NGTXCPSHCXXBAF-UHFFFAOYSA-N 415.540 4.774 0 50 HJAA O=C(Nc1ccccc1)[C@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2 4820703 IOAJEGDZVOBWKK-GKWUYRECSA-N 402.538 4.569 0 50 HJAA CCN(Cc1c(C)nn(CC)c1C)C(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 20616653 WMIJPHXVVBTCFK-UHFFFAOYSA-N 421.570 4.891 0 50 HJAA Cc1cccc(N2C(=O)[C@H]3[C@@H](c4ccccc4Cl)N(c4ccccc4)O[C@H]3C2=O)c1 229808034 GLTQFBFWISJYOZ-BHDDXSALSA-N 418.880 4.700 0 50 HJAA C[C@]1(CNC(=O)c2cc(-c3ccncc3)nc3ccccc23)OCCc2sccc21 812258504 JFRCQIRMMMENGI-XMMPIXPASA-N 415.518 4.576 0 50 HJAA O=C(Nc1ccc2c(c1)C[C@H](O)C2)c1cc(-c2cccs2)nc2onc(C3CC3)c12 2325750139 LGLZZZXUHZWMIZ-MRXNPFEDSA-N 417.490 4.541 0 50 HJAA Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccccc3Cl)n2C)c(C)c1 687418 IRHGOPFTCDITLR-UHFFFAOYSA-N 400.935 4.792 0 50 HJAA CCN(CC)S(=O)(=O)c1ccc(-c2csc(Nc3ccc(C)cc3)n2)cc1 752653 GNEKCHSKOXEEDE-UHFFFAOYSA-N 401.557 4.893 0 50 HJAA O=C(Nc1ccc(Cl)cc1)c1cccc(S(=O)(=O)Nc2cccc(F)c2)c1 832265 QMHDIYFUNSUQKI-UHFFFAOYSA-N 404.850 4.532 0 50 HJAA Cc1c(Cl)cccc1NC(=O)COc1ccc(C(=O)NC2CCCCC2)cc1 955479 SQFGDLSJKMWVDV-UHFFFAOYSA-N 400.906 4.728 0 50 HJAA O=C(Nc1cccc(Br)c1)c1ccn(C(=O)Nc2ccc(Cl)cc2)n1 1084400 RWVPACZFNLFTCW-UHFFFAOYSA-N 419.666 4.632 0 50 HJAA CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)c(Cl)c2)N2C(=O)CCSC2=N1 1182285 VMKONLATBPCXNZ-MRXNPFEDSA-N 413.326 4.595 0 50 HJAA CCOc1ccc(/C=C2\N=C(c3ccccc3Br)OC2=O)c(OCC)c1 1193303 HINRQEYUQRRQPT-BOPFTXTBSA-N 416.271 4.591 0 50 HJAA O=C(NC[C@@H]1CCCO1)c1cc(-c2cccc(Br)c2)nc2ccccc12 1201049 BWSLLEIUPNLFGD-INIZCTEOSA-N 411.299 4.573 0 50 HJAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1)C1CCN(C(=O)C2=CCCC2)CC1 11814300 RBHYFDMGVWBGQC-HSZRJFAPSA-N 422.594 4.780 0 50 HJAA O=c1c2c3c(sc2ncn1CCCc1ccccc1)C[C@@H](NC1CCCCC1)CC3 11965858 ALIFYYVQWHZZMK-FQEVSTJZSA-N 421.610 4.870 0 50 HJAA Cc1cccnc1C[C@H](C)NC(=O)c1cccc(OC2CCN(C3CCCC3)CC2)c1 12448085 UHHZPQVTIWMGEN-FQEVSTJZSA-N 421.585 4.537 0 50 HJAA COc1cccc(CNC(=O)CC[C@H]2CCCN(c3nc4ccccc4s3)C2)c1 12575251 POICACDSTJRJSB-QGZVFWFLSA-N 409.555 4.618 0 50 HJAA CSc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 13676977 XZJKYMCTDLOGKZ-UHFFFAOYSA-N 404.538 4.523 0 50 HJAA O=C(COc1ccc(Cl)cc1Cl)NCc1csc(Cc2ccccc2)n1 170525531 GQJOWXDSMMKKQP-UHFFFAOYSA-N 407.322 4.736 0 50 HJAA Cc1noc(C[C@H](NC(=O)c2cccc(Br)c2Cl)c2ccccc2)n1 225442061 SOYHVCHIDAXOAL-HNNXBMFYSA-N 420.694 4.508 0 50 HJAA CCCCNC(=O)OC[C@]12CO[C@H](c3ccc4c(c3)OCO4)[C@@H](C(C)=C[C@H]1C)[C@H]2C 252694292 IIOVNYVUSZTJQU-MGALZLMNSA-N 415.530 4.848 0 50 HJAA biogenic Cc1cc2nc(N3C[C@H]4CC[C@H]3[C@@H]3CN(Cc5ccccc5)C[C@@H]43)c3ccccc3n2n1 849121009 HRYARKIOJSNQLX-ONTLXTELSA-N 423.564 4.538 0 50 HJAA O=C([C@H](Cc1ccccc1)n1cccc1)N1CCC(c2noc3cc(F)ccc23)CC1 888104907 QJETYZRTYCXEJX-QFIPXVFZSA-N 417.484 4.958 0 50 HJAA CCCSCc1nnc2sc(-c3cc(OCC)c(OCC)c(OCC)c3)nn12 1776111029 NYWBEDVMQNPXAQ-UHFFFAOYSA-N 422.576 4.692 0 50 HJAA CC1(C)C[C@](CCn2ccnc2-c2cnn3cccnc23)(c2ccccc2)CCO1 1857675303 RWOWCNGBZRYJEG-XMMPIXPASA-N 401.514 4.510 0 50 HJAA CN([C@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1ccsc1 1875307001 TVHLVPOAMJJRPG-GOSISDBHSA-N 422.369 4.921 0 50 HJAA CCOc1ccccc1C(=O)Nc1ccc(NC(=O)c2ccccc2OCC)cc1 671728 KOIMWQHTQWTWFV-UHFFFAOYSA-N 404.466 4.989 0 50 HJAA COC(=O)c1ccc(COc2ccc3oc(-c4ccc(OC)cc4)cc(=O)c3c2)cc1 955676 DJMQADKKZAAOSJ-UHFFFAOYSA-N 416.429 4.834 0 50 HJAA biogenic Cc1nc(Nc2nc3ccccc3o2)ncc1C(=O)Nc1cccc(C(F)(F)F)c1 1078516 WCJVEPKEELYOJM-UHFFFAOYSA-N 413.359 4.941 0 50 HJAA COc1ccc(C(C)(C)C)cc1NC(=O)[C@H]1CC(=O)N(c2ccc(OC(C)C)cc2)C1 1128430 VPOCXGKISWENCW-KRWDZBQOSA-N 424.541 4.772 0 50 HJAA O=C(Nc1ccc(F)cc1)Nc1nnc(Cc2cccc(Br)c2)s1 1236938 MYVDWARNDGPZGH-UHFFFAOYSA-N 407.268 4.675 0 50 HJAA O=C(CSc1nnc(CSc2nc3ccccc3s2)o1)NC1CCCCC1 1823769 VEYUTSGFQQGTMK-UHFFFAOYSA-N 420.585 4.513 0 50 HJAA CCCSc1nnc2c(n1)O[C@@H](c1ccc(OC)cc1OC)Nc1ccccc1-2 2909881 PEOHOBFICBKUNY-IBGZPJMESA-N 410.499 4.561 0 50 HJAA COc1cc(CN[C@@H](C)c2cnn(-c3cccc(F)c3)c2C)cc(Cl)c1OC 12028361 FBHHKVCMSHNUPC-ZDUSSCGKSA-N 403.885 4.841 0 50 HJAA O=C(Nc1ccc(Oc2ccccc2F)cc1)C1CCN(Cc2ccc(CO)o2)CC1 12057464 DJJRHIUGPPPXIB-UHFFFAOYSA-N 424.472 4.554 0 50 HJAA Cc1cc(C)c(C(=O)N2CCC(n3nccc3NC(=O)Nc3ccccc3C)CC2)o1 12111676 IPWHWNCVNYMSFX-UHFFFAOYSA-N 421.501 4.523 0 50 HJAA Cc1ncsc1CN(Cc1ccccc1)C(=O)c1cn(CCC2CCCCC2)nn1 12711526 HQVAOVZIDFSAAU-UHFFFAOYSA-N 423.586 4.856 0 50 HJAA COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 135609532 FNBYYFMYNRYPPC-CIURWDHWSA-N 404.591 4.775 0 50 HJAA CN([C@@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1cccs1 1309822506 OHEVTUQJAHWXLW-SFHVURJKSA-N 422.369 4.921 0 50 HJAA O=C(NCC1CCOCC1)Nc1ccc(Oc2ccccc2)c(Br)c1 1875264171 KIFSKVCAEMYKMU-UHFFFAOYSA-N 405.292 4.790 0 50 HJAA Fc1cccc(-c2nc(CCc3nc4ccccc4s3)n([C@@H]3CCCOC3)n2)c1 1875348626 XCOKYHQMVSRYGH-QGZVFWFLSA-N 408.502 4.831 0 50 HJAA COC(=O)c1cc(Oc2ncnc3scc(-c4ccccc4)c23)cc(C(=O)OC)c1 628271 QZQUJBMOPRPLIO-UHFFFAOYSA-N 420.446 4.724 0 50 HJAA Cc1c(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cccc1C(=O)O 1141742 ZPALKBJEBGHQFM-UHFFFAOYSA-N 404.900 4.688 0 50 HJAA COc1ccc(C(=O)N[C@H](Nc2ccc(C)cc2)C(Cl)(Cl)Cl)cc1OC 1151666 XMMJWOWEXKRROE-KRWDZBQOSA-N 417.720 4.550 0 50 HJAA CCCCOc1ccc(NC(=O)c2cc3cc(Br)ccc3oc2=O)cc1 2056532 MFWZTQQSRRLUAH-UHFFFAOYSA-N 416.271 4.987 0 50 HJAA CCOC(=O)c1[nH]c2c(c1Cc1ccccc1)C(=O)C[C@H](c1ccc(OC)cc1)C2 4912688 KIYJSGDNOURFEN-GOSISDBHSA-N 403.478 4.704 0 50 HJAA Cc1cc(C)cc(NC(=O)[C@@H]2CC23CCN(Cc2ccc4nsnc4c2)CC3)c1 11996257 WPJVLGNJCYBMCF-IBGZPJMESA-N 406.555 4.549 0 50 HJAA Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c(C)c1 17091216 XDJLAGJPVWMGQZ-UHFFFAOYSA-N 417.600 4.533 0 50 HJAA CCc1[nH]c(-c2ccc(Cl)cc2)nc1C(=O)OCc1cc2ccccc2n(C)c1=O 2325717499 HRUOKOLVBUMIAX-UHFFFAOYSA-N 421.884 4.501 0 50 HJAA Cc1ccc(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C)C3)cc1 1024836 FWORFUSLIJRALA-HNNXBMFYSA-N 408.523 4.957 0 50 HJAA O=C(CCc1ccccc1)Nc1cc(NC(=O)CCc2ccccc2)cc(C(=O)O)c1 2836364 HGWSRCDYHPSWOX-UHFFFAOYSA-N 416.477 4.527 0 50 HJAA COc1ccc(C(=O)Nc2ccc(I)cc2C(F)(F)F)cc1 2850461 ZXKGEBJAUQRXNE-UHFFFAOYSA-N 421.156 4.571 0 50 HJAA Cc1nc2ccc(Br)cc2c2c1C[C@H]([C@](C)(Cl)Br)O2 3983858 CVHUBQBRMHLQCZ-OCCSQVGLSA-N 405.517 4.959 0 50 HJAA biogenic Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 4208807 UXLHLZHGQPDMJQ-HSZRJFAPSA-N 401.462 4.529 0 50 HJAA biogenic,in-vitro COc1ccc(I)cc1/C=C/c1ccc2cccc(O)c2n1 5049421 POBKAENWLMKZDT-RMKNXTFCSA-N 403.219 4.724 0 50 HJAA CCc1ccc(O[C@@H](C)C(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)cc1 6791719 AWQMTALBKUSJAN-KBPBESRZSA-N 401.528 4.628 0 50 HJAA O=C(Nc1ccc(-c2ccco2)cc1)[C@@H]1CCCN(Cc2cccc3c2OCO3)C1 11842883 DEZWJPGTPORULB-LJQANCHMSA-N 404.466 4.526 0 50 HJAA Cc1cc(C)cc(-n2ncc3c2CCC[C@@H]3NC(=O)CCC(=O)c2ccccc2)c1 11874062 OFLDZNCNOAECII-QFIPXVFZSA-N 401.510 4.646 0 50 HJAA CC1(C)Cc2c(cnn2-c2ccccc2)[C@H](NC2CCN(Cc3ccco3)CC2)C1 12056794 BZMJUXOHZMEAQF-HSZRJFAPSA-N 404.558 4.733 0 50 HJAA COC[C@@H](C)Oc1cccc(CN(Cc2ccncc2)C(=O)c2sccc2C)c1 12163191 UGUDGOFHKZYZAL-GOSISDBHSA-N 410.539 4.708 0 50 HJAA c1cc(CN(CC2CCN(C3CCCC3)CC2)C[C@@H]2CCCO2)cc(-n2cccn2)c1 12316001 DTOBOABTRBVVHL-SANMLTNESA-N 422.617 4.508 0 50 HJAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3ccc(C)cc3C)C2)c(OC)c1 12455325 JPUKWRRVXZDCEJ-OAQYLSRUSA-N 424.585 4.629 0 50 HJAA Cc1n[nH]c(C)c1CCCn1cnc(-c2ccccc2)c1-c1ccccc1OCCO 67886039 KHRBIRBHDGCNOR-UHFFFAOYSA-N 416.525 4.561 0 50 HJAA O=C1[C@H]2[C@H]3C=C(Cl)[C@@H](c4ccccc43)[C@@H]2C(=O)N1c1cccc(Br)c1 169616479 MCKXPDXJJQJJHD-RANZSIQMSA-N 414.686 4.572 0 50 HJAA Cc1sc(NC(=O)[C@H]2CSCCS2)nc1-c1ccc(OC(F)F)cc1 170117977 WOAXPIFMJMWDON-GFCCVEGCSA-N 402.513 4.507 0 50 HJAA C[C@H](c1ccccc1)[C@@](C)(O)c1nc(-c2ccc(OCc3cccnc3)cc2)no1 170606751 RIYSDSGUBLBOBZ-MZNJEOGPSA-N 401.466 4.722 0 50 HJAA COCO[C@H]1[C@H]2CC[C@@](/C=C/Oc3ccc(OC)cc3)(C2(C)C)[C@@]1(O)OC(C)(C)C 216515752 PMUPNJIBYNPLKA-XVCUGINZSA-N 420.546 4.517 0 50 HJAA Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 229948160 NCMXLZBQFZUUHH-BHDDXSALSA-N 418.880 4.700 0 50 HJAA CC(C)n1ncc2cc(CNC(C)(C)Cc3ccc(Br)cc3)cnc21 236743722 SVWWPLDDFIVCKA-UHFFFAOYSA-N 401.352 4.886 0 50 HJAA C[C@@H]([C@@H]1[C@H](O)C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)[C@H]1CC[C@@H](C)CN1 1848443611 IRRHFODGOMSPEE-WQNMZFCGSA-N 415.662 4.921 0 50 HJAA COC[C@@H](C)n1nc(-c2ccc(F)c(Cl)c2)nc1CSCc1ccncc1 1875348315 MWODJMAVCJFLMF-CYBMUJFWSA-N 406.914 4.773 0 50 HJAA O=S(=O)(Nc1ccc(Nc2ccccc2)cc1)c1ccc(Br)cc1 656211 BYMIDBDXQVGRHI-UHFFFAOYSA-N 403.301 4.994 0 50 HJAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)COc3ccccc3Cl)c2C(N)=O)C1 668582 BGDQEKOGPZDPCQ-GFCCVEGCSA-N 420.962 4.669 0 50 HJAA CC(C)C(=O)NC(=S)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 1068832 QEBFIJZNJPHDKX-UHFFFAOYSA-N 410.326 4.715 0 50 HJAA Cc1cccc(C2=N/C(=C/c3ccc(OC(=O)c4ccc(F)cc4)cc3)C(=O)O2)c1 1163920 UGQZCQNRDWPYDK-KGENOOAVSA-N 401.393 4.698 0 50 HJAA CC(C)C(=O)Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 4599313 SXWJUFARDLQLOQ-UHFFFAOYSA-N 400.434 4.874 0 50 HJAA COc1ccc(-c2[nH]c(-c3ccccc3)nc2SCC(=O)Nc2nccs2)cc1 8683347 CEZDRNXMPNQOFD-UHFFFAOYSA-N 422.535 4.940 0 50 HJAA CCOC(=O)C1(CCOC)CCN(Cc2ccc(-c3ccccc3Cl)o2)CC1 12372889 YNVNGJDIWUPTIS-UHFFFAOYSA-N 405.922 4.782 0 50 HJAA Cc1ccc(OCCN(C)[C@@H]2CCC(=O)N(Cc3cccc(Cl)c3)CC2)cc1 15068628 CWCOVYKAIUPFQI-OAQYLSRUSA-N 400.950 4.540 0 50 HJAA O=C(c1ccncc1)N(Cc1cccc(OCc2ccsc2)c1)C[C@H]1CCCO1 15072593 IQGUAGHYHRCEPU-JOCHJYFZSA-N 408.523 4.544 0 50 HJAA CC(C)c1cc(N2CCN(Cc3ccccc3)CC2)n2ncc(-c3ccccc3)c2n1 54284512 HDNMOEAUGMPIGR-UHFFFAOYSA-N 411.553 4.842 0 50 HJAA Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)N1CC2(CCC2)[C@@H]1c1ccccc1 432820485 ILYSIZDMCFWEIP-QFIPXVFZSA-N 403.526 4.990 0 50 HJAA O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CC[C@H](c4cccc(F)c4)C3)ccc21 729447397 ZFMSOLYTKHXIRZ-RDPSFJRHSA-N 415.464 4.910 0 50 HJAA Oc1ccc2c(c1)O[C@H](c1nc(-c3ccc(OCc4ccccc4)cc3)no1)CO2 904425974 FPONCBLYPJYMCO-NRFANRHFSA-N 402.406 4.534 0 50 HJAA Cc1cccc(NC(=O)[C@H](C)OC(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)c1 2325729658 QIQGTYOAOSFGHF-KAMXEHQASA-N 420.440 4.905 0 50 HJAA CC(C)N1CCN(c2nc3ccccc3c(=NCc3ccccc3)[nH]2)Cc2ccccc21 2325866390 JGKQKNXIAALYLY-UHFFFAOYSA-N 423.564 4.899 0 50 HJAA CN(CC(=O)NCCc1ccccc1Cl)[C@H](c1ccccc1)c1ccc(F)cc1 2332239362 KWMHHEAFFQJBHL-XMMPIXPASA-N 410.920 4.859 0 50 HJAA Cc1ccc(C(=O)Oc2c(C)ncc3c2[C@@H](OC(=O)c2ccc(C)cc2)OC3)cc1 638614 POZNFJSHDVADMB-XMMPIXPASA-N 403.434 4.612 0 50 HJAA Cc1ccc(S/C=C(/NC(=O)C(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1 638686 QKSOVFHNKVLKOP-RGEXLXHISA-N 403.569 4.831 0 50 HJAA COc1cccc(C(=O)Nc2cc3c(cc2C(=O)c2ccccc2Cl)OCCO3)c1 706645 VDDKCJKKUCKXPZ-UHFFFAOYSA-N 423.852 4.603 0 50 HJAA CCOc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(C(=O)OC)cc2)cc1 715216 PXCISOOUZOMFQH-QFIPXVFZSA-N 402.450 4.643 0 50 HJAA COC(=O)c1ccc([C@@H]2[C@@H](Oc3ccccc3C)C(=O)N2c2cccc(Cl)c2)cc1 1170953 CUHXISPXCZCHQW-FGZHOGPDSA-N 421.880 4.971 0 50 HJAA Cc1ccc(C(=O)[C@@H](NC(=O)c2ccco2)Nc2cc(Cl)ccc2Cl)cc1 1182415 NTBXOBZPQDLMNF-LJQANCHMSA-N 403.265 4.946 0 50 HJAA O=C(CSCc1c(Cl)cccc1Cl)N1CCN(c2ccccc2F)CC1 2843552 QZLBUGVCUIISOB-UHFFFAOYSA-N 413.345 4.715 0 50 HJAA C[C@@H]1CCN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccccc2)N3)[C@H](C)C1 4164398 RITNIPPOVKZPDM-SZXPJGKVSA-N 406.452 4.804 0 50 HJAA O=C(O)C[C@@H](NC(=O)C1c2ccccc2Oc2ccccc21)c1ccc(Cl)cc1 4581483 TUXPNKVOZWRKBX-GOSISDBHSA-N 407.853 4.910 0 50 HJAA COc1cc(CN2CCN(c3ccccc3F)CC2)ccc1OCc1ccccc1 4981084 ACBJOQQUXRDVGY-UHFFFAOYSA-N 406.501 4.736 0 50 HJAA COc1ccc(-c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1OC 9357785 CUDOHSQDBBVDQY-UHFFFAOYSA-N 410.282 4.781 0 50 HJAA O=C(c1cccnc1)N(Cc1cccc(OCc2ccsc2)c1)C[C@H]1CCCO1 11881169 KHWRVWYOYIOUNS-JOCHJYFZSA-N 408.523 4.544 0 50 HJAA CCn1c(SCc2cc3c(cc2Br)OCO3)nnc1-c1ccoc1C 11963505 HMBCINWLBYTWGH-UHFFFAOYSA-N 422.304 4.650 0 50 HJAA O=C(NCCC(c1ccccc1)c1ccccc1)[C@H]1CCC(=O)N(C2CCCC2)C1 12593793 FMDZTPIETIXVKZ-QFIPXVFZSA-N 404.554 4.506 0 50 HJAA COc1ccc(CN[C@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)c(OC)c1 15074637 PAIYPYVXAQBAOJ-NRFANRHFSA-N 409.505 4.832 0 50 HJAA COc1cc(OC)c(Nc2ncncc2-c2nc(-c3ccccc3)no2)cc1Cl 169775676 UCBZHZWFOAJVPC-UHFFFAOYSA-N 409.833 4.608 0 50 HJAA CC(C)(C)[C@@H]1CC(c2cccc(Br)c2)=NN1S(=O)(=O)c1ccccc1 170615185 JOAFHGNTYYDTFR-SFHVURJKSA-N 421.360 4.663 0 50 HJAA Cc1cc(N2CC[C@]3(CCCN(Cc4ccccc4F)C3=O)C2)nc2ccccc12 426395156 JBMQFFAJNVILHO-RUZDIDTESA-N 403.501 4.701 0 50 HJAA COC(=O)Nc1cccc(NC(=O)Nc2cccc(Cn3ccnc3C(C)C)c2)c1 733623344 LCILWUXTKQUORC-UHFFFAOYSA-N 407.474 4.877 0 50 HJAA CC(=O)c1cn([C@@H](C)C(=O)NCCCc2nc3ccc(Cl)cc3[nH]2)c2ccccc12 825573751 NVHDIFNYADGYSK-AWEZNQCLSA-N 422.916 4.684 0 50 HJAA COCCNc1noc(-c2ccc(Cl)cc2)c1C(=O)N1CCC[C@H](C(C)C)C1 1704310491 YPWPJWFFDBFTBY-INIZCTEOSA-N 405.926 4.562 0 50 HJAA CN(C(=O)c1ccccc1NC(=O)Nc1c[nH]nc1-c1nccs1)C1CCCCC1 1875265240 AXRUDLCAENEOKW-UHFFFAOYSA-N 424.530 4.582 0 50 HJAA Oc1ccc2c(c1)CCN(Cc1c(F)cc(C(F)(F)F)cc1Br)CC2 1875342313 KSRQOCIDRQJINU-UHFFFAOYSA-N 418.228 4.913 0 50 HJAA O=C(CCc1nnc(-c2ccc(Cl)cc2)o1)NCc1ccccc1-c1cccnc1 2325820580 DEFJQOAEDVQAIV-UHFFFAOYSA-N 418.884 4.701 0 50 HJAA Cn1ncc(C(=O)N[C@H]2CCc3c(Cl)cc(Cl)cc32)c1Cc1ccccc1 2325840847 TUNHWVYIHTYFKT-IBGZPJMESA-N 400.309 4.735 0 50 HJAA CCCC(=O)Nc1ccccc1NC(=O)COc1cc(C)c(Br)cc1C 1064866 PARVFTNFJUXIBZ-UHFFFAOYSA-N 419.319 4.822 0 50 HJAA O=C(c1cccc(I)c1)N(Cc1ccccc1)c1ccccn1 1208116 RPBVMVMONQETFZ-UHFFFAOYSA-N 414.246 4.533 0 50 HJAA O=C(NC[C@@H]1CCCO1)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2740585 DGJKCSSVEBLZIK-INIZCTEOSA-N 411.299 4.573 0 50 HJAA O=C(c1cccs1)c1cn(CC(=O)N2CCCc3ccccc32)c2ccccc12 2847227 CTRCABWHYUSWDC-UHFFFAOYSA-N 400.503 4.913 0 50 HJAA CCOCc1cc(CN2CCC(CO)(CCCc3ccccc3)CC2)ccc1OC 12704406 RICVCGSYHLDAHK-UHFFFAOYSA-N 411.586 4.829 0 50 HJAA CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C(=O)CCOc1ccccc1 14949625 MRZFDLNTRJKYRR-UHFFFAOYSA-N 414.977 4.522 0 50 HJAA Cc1nc(C(=O)N2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)cs1 71315562 TYXHSVWKIUJCQO-UHFFFAOYSA-N 400.887 4.512 0 50 HJAA CC(C)(C)OC(=O)NCC1(CC(=O)N2CCC(OC3CCCC3)CC2)CCCCC1 170596661 FXJBVMWULOBKOF-UHFFFAOYSA-N 422.610 4.802 0 50 HJAA C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(Br)cc1F 216625542 BWBAYLDCGGSPNA-SCLBCKFNSA-N 412.324 4.644 0 50 HJAA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1c1ccc(Sc2ccc(Cl)cc2)cc1 239135304 LAKVKYNDFCWXOZ-LEZSPFLNSA-N 407.922 5.049 0 50 HJAA COc1cccc([C@H]2[C@H](c3ccccc3)CCN2c2ncnc3c2ncn3C2CC2)c1 431423378 ULSHEFYAHROWET-GMAHTHKFSA-N 411.509 4.905 0 50 HJAA O=C(N[C@@H]1C[C@@H]1c1c(F)cccc1F)[C@@H](c1ccccc1)n1cnc2ccccc21 1875259007 RDFIUAHXOUEBSG-LERMDLETSA-N 403.432 4.576 0 50 HJAA O=C(Nc1nnc(-c2ccc(C(F)(F)F)cc2)s1)[C@@H]1CCC[C@@H]2[C@H]1C2(F)F 2325823087 FAURKWZIXVJPEP-UTUOFQBUSA-N 403.376 4.844 0 50 HJAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)cc1 1113674 YNFYBTKZQSMRKM-UHFFFAOYSA-N 414.914 4.630 0 50 HJAA CCOc1ccc(-n2c(SCC(=O)c3ccccc3)nnc2-c2ccncc2)cc1 1139518 VEROVIAIMBHPRC-UHFFFAOYSA-N 416.506 4.703 0 50 HJAA Cc1ccccc1OC(=O)[C@H](CC(C)C)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 1175335 RSJYDFWZFDFGPT-KRWDZBQOSA-N 420.292 4.918 0 50 HJAA Cc1ccccc1NC(=O)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl 1196240 GMXFEGGDWWUDKM-UHFFFAOYSA-N 418.877 4.841 0 50 HJAA COC(=O)Cc1c(C)c2ccc(OCc3cccc(C(F)(F)F)c3)c(C)c2oc1=O 2094740 RZLONORSWULDMA-UHFFFAOYSA-N 420.383 4.723 0 50 HJAA biogenic S=C(NCc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 2855827 ZKKBGMUQPNACJN-UHFFFAOYSA-N 414.789 4.844 0 50 HJAA CC(C)(C)c1ccc(OCCCN2C(=O)C(=O)c3cc(Br)ccc32)cc1 5014060 HGJGGVSCBGMDNZ-UHFFFAOYSA-N 416.315 4.745 0 50 HJAA O=c1cc(-c2ccc(F)cc2)nc(SCc2nc(-c3ccc(Cl)cc3)no2)[nH]1 12415001 HUENTJCHIPICGW-UHFFFAOYSA-N 414.849 4.572 0 50 HJAA Cc1cc(Cl)c2oc(C(=O)N[C@@H](CCn3cncn3)c3ccccc3)c(C)c2c1 12440276 UVXNFOOYSWBKNU-IBGZPJMESA-N 408.889 4.856 0 50 HJAA O=C(c1ccc2cccc(F)c2n1)N1CC[C@]2(CCCN(CCc3ccccc3)C2)C1 12458247 NPHXOGRUXGHQEX-SANMLTNESA-N 417.528 4.545 0 50 HJAA CCOc1ccc(CN(C)[C@@H](c2ccccc2)c2nnnn2-c2ccccc2C)cc1 22077880 GPJGFSGAJGGGBA-DEOSSOPVSA-N 413.525 4.591 0 50 HJAA CC(C)[C@@](C)(NC(=O)CCc1nc(C(C)(C)C)no1)c1ccc(Br)cc1 170611486 ZCLMJQGEXLNAFY-HXUWFJFHSA-N 422.367 4.750 0 50 HJAA Cc1ccc(S(=O)(=O)N(C)[C@H](C)c2cc3ccccc3o2)cc1Br 1474814776 HKIIUSXNVJJAPX-CYBMUJFWSA-N 408.317 4.885 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)C2(c3ccccc3)CC2)cc1 1775964796 DIKTYPDFMWHELZ-UHFFFAOYSA-N 423.516 4.896 0 50 HJAA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccccc2I)c1 1166356 UWAXQJOLOVTWQF-UHFFFAOYSA-N 409.267 4.741 0 50 HJAA CC(C)=C[C@@H]1[C@@H](C(=O)Nc2ccccc2C(=O)NCCOc2ccccc2)C1(C)C 4717232 RVFACBFRVKGFPG-IRLDBZIGSA-N 406.526 4.672 0 50 HJAA Cc1ncsc1CCC(=O)N1CCC[C@H](C(=O)c2cccc(C(F)(F)F)c2)C1 12591493 HAMQCRAWPZMTTB-HNNXBMFYSA-N 410.461 4.524 0 50 HJAA CC(=O)c1ccc(C(=O)N2CCC[C@H](CCC(=O)Nc3ccc(F)cc3C)C2)s1 12705824 VEVCKPFCUHJISB-MRXNPFEDSA-N 416.518 4.669 0 50 HJAA O=C(Nc1ccc(Br)cc1F)c1cc2nccc(-c3cccs3)n2n1 13643979 IQFWOCSRQKVFOX-UHFFFAOYSA-N 417.263 4.612 0 50 HJAA Cc1ccc(C)c(-c2n[nH]cc2CN2CCC[C@H](C(=O)c3ccc4c(c3)OCO4)C2)c1 23310901 HQYGYAXYQBEYFR-IBGZPJMESA-N 417.509 4.517 0 50 HJAA Fc1ccc(-c2csc3ncnc(N4CCN(Cc5ccccc5)CC4)c23)cc1 57366636 PJYYKAKEODCFAG-UHFFFAOYSA-N 404.514 4.820 0 50 HJAA CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1cc(C(C)C)c(OC)cc1C 96288037 UWGMRDRTYCMFIL-QFIPXVFZSA-N 424.566 4.620 0 50 HJAA Cc1ccc2c(c1C)OC1(CCN(C(=O)/C=C/c3cccc(Cl)c3)CC1)CC2=O 170522591 GGXDSFBDQDLJOW-VQHVLOKHSA-N 409.913 4.997 0 50 HJAA COc1cccc2c(=O)c(C)c(C(=O)N[C@@H](c3ccc(Cl)cc3F)C(C)C)[nH]c12 170610362 FDACJZROTKPYAM-GOSISDBHSA-N 416.880 4.765 0 50 HJAA CCN(CC)c1ncc(CN[C@@H]2C[C@@H](C(F)(F)F)C[C@@H](C(F)(F)F)C2)s1 247963505 GMEURSWPQBLLSO-GDNZZTSVSA-N 403.436 4.988 0 50 HJAA O=C1C[C@@H](c2cccc(O)c2)c2c(ccc3c(=O)c(-c4ccccc4F)coc23)O1 263585270 GXTRAVDZMQTJQX-KRWDZBQOSA-N 402.377 4.746 0 50 HJAA biogenic O=C(C[C@H](c1cccc2ccccc12)n1cccc1)Nc1ccc2[nH]c(CO)nc2c1 263587652 JODHVTCKWSXPPH-HSZRJFAPSA-N 410.477 4.628 0 50 HJAA COc1ccccc1N(C(=O)c1ccco1)C1CCN(CCc2ccccc2)CC1 953043810 DCDCWVRDPIOMBB-UHFFFAOYSA-N 404.510 4.642 0 50 HJAA O=C(Nc1cccc(-c2cn(Cc3ccccc3)nn2)c1)c1cc(C(F)(F)F)ccn1 1435477962 SQNIIMYPXYWEMG-UHFFFAOYSA-N 423.398 4.660 0 50 HJAA Cc1cccc(-n2cnc3cc(C(=O)NCc4cnc(-c5ccccc5)[nH]4)ccc32)c1 1875353281 ZEAYUTCGGQIDAU-UHFFFAOYSA-N 407.477 4.654 0 50 HJAA CC(C)(C)c1ccc(-c2ccc(C(=O)NCc3nnc(O)c4ccccc34)o2)cc1 2325806489 ZTHQXRMXQKZFAZ-UHFFFAOYSA-N 401.466 4.823 0 50 HJAA O=C(O)CCN(Cc1ccc(C(F)(F)F)cc1)Cc1c[nH]nc1-c1ccccc1F 2325876108 KVATUNHJLUXDKZ-UHFFFAOYSA-N 421.394 4.712 0 50 HJAA C[C@@H]1CCC[C@@H](C)N1C(=O)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 721063 UOSRUYVTQNOCAW-VXGBXAGGSA-N 408.449 4.880 0 50 HJAA CCCC(=O)Nc1nc2ccc(NC(=O)c3ccc(Br)o3)cc2s1 1069112 SLDVJBIPWVLAQQ-UHFFFAOYSA-N 408.277 4.643 0 50 HJAA Cc1ccc(NC(=S)NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1 1137164 RQLCVKRMURRKAI-UHFFFAOYSA-N 406.536 4.831 0 50 HJAA CC1(C)C(=O)[C@@](C)(Cc2ccc(Br)cc2)C(=O)O[C@@H]1c1ccccc1 1151007 XQFLKNARSCCVNV-DYESRHJHSA-N 401.300 4.891 0 50 HJAA Cc1ccn(-c2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)c(Cl)c2)n1 1483724 JXKQHDZUZGKDGO-UHFFFAOYSA-N 402.885 4.844 0 50 HJAA in-vivo COc1cc(CNc2nc(C)c(-c3ccn(Cc4ccccc4)n3)s2)cc(OC)c1 12453417 GSUWJFATBJTPKQ-UHFFFAOYSA-N 420.538 4.993 0 50 HJAA CC(=O)c1ccc(N2CCN(C(=S)Nc3ccc(Cl)c(Cl)c3)CC2)cc1 13497008 MPGSQYUKNWFDNE-UHFFFAOYSA-N 408.354 4.715 0 50 HJAA Cc1ccc(C)c(NC(=O)c2cc(C)nc3onc(-c4ccc5c(c4)OCO5)c23)c1 13641203 IJIOQOKBVXEHJH-UHFFFAOYSA-N 401.422 4.796 0 50 HJAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(C(=O)C2=CCCC2)CC1 14882846 QNLMPTSKWMHECQ-JOCHJYFZSA-N 422.594 4.780 0 50 HJAA CSc1ccc2cc(CN[C@@H]3CCCc4ccccc43)c(N3CCOCC3)nc2c1 14990751 XJNMDBYMIPTSGG-HSZRJFAPSA-N 419.594 4.961 0 50 HJAA CCOC(=O)C1(CC2CC2)CCN(C(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 15080678 IWCHBEMALGFHQJ-UHFFFAOYSA-N 417.855 4.944 0 50 HJAA Cc1ccc(NC2=NC(=O)C[C@@H](C(=O)Nc3ccc(Cl)c(Cl)c3)S2)cc1 16971790 MIHYSFPZVRRFOA-HNNXBMFYSA-N 408.310 4.741 0 50 HJAA O=C(/C=C/c1ccccn1)N(Cc1cccnc1)C[C@H]1CCCN(C2CCCCC2)C1 19228920 TYSYVLZRLZYCPO-ZVQQDINOSA-N 418.585 4.563 0 50 HJAA CC(C)[C@@H](NC(=O)CCc1ncc(-c2ccccc2)o1)c1nc2ccccc2n1C 223222726 JFKFIMWUOSGATM-HSZRJFAPSA-N 402.498 4.674 0 50 HJAA CCOc1cc(CN2CCC[C@H]2c2ccc(COC)o2)cc(Br)c1O 253432446 ZPBLGDFDVPZJGI-INIZCTEOSA-N 410.308 4.630 0 50 HJAA Cc1ccc(S(=O)(=O)N(C)[C@@H](c2ccccc2)c2ccccc2Br)o1 1309822127 HQQIXQSCEKHZEO-IBGZPJMESA-N 420.328 4.761 0 50 HJAA Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3C(=O)N1CCCN(Cc2cccs2)CC1 1506429516 VDLKEROJBHYSLL-FQEVSTJZSA-N 407.583 4.692 0 50 HJAA Cc1ccc(C(=O)N2CCC[C@@]3(CCc4cnc(-c5ccccc5)nc43)C2)n1C(F)F 1704308840 LWRXNLXYHFHIML-XMMPIXPASA-N 422.479 4.769 0 50 HJAA Cc1ccc(-c2nc3nc(-c4ccc(Cl)cc4)nc(N4CCCNCC4)c3o2)cc1 1857798678 WITLFZLDWFCRBS-UHFFFAOYSA-N 419.916 4.713 0 50 HJAA CCCc1nc2sc3c(c2c(-c2ccc(C)cc2)c1C(=O)OC)CN(C(C)=O)C3 1875261363 GKCWQOUYUIQOHG-UHFFFAOYSA-N 408.523 4.873 0 50 HJAA C[C@H]1C(=O)Nc2ccccc2CN1C(=O)c1ccc2c(ccn2Cc2ccccc2)c1 1875362648 NYHLQULQJHIQRD-SFHVURJKSA-N 409.489 4.673 0 50 HJAA Cc1cc2c3c(c1)[C@]1(SCC(=O)N1c1ccc(F)cc1)C(=O)N3C(C)(C)C[C@@H]2C 1069742 YGRBMKXOAUNPHR-PSLXWICFSA-N 410.514 4.699 0 50 HJAA CCOc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2OCC)c1 1117028 JMIYAPSDAGKBRU-UHFFFAOYSA-N 404.466 4.989 0 50 HJAA Cc1[nH]c2ccccc2c1[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21 1132548 KKPBHDWTGMMKQH-DEOSSOPVSA-N 402.881 4.912 0 50 HJAA O=C(Nc1cccc(F)c1)[C@@H]1CC=CC[C@H]1C(=O)OCC(Cl)=C(Cl)Cl 1233725 OYYQNHYQOYTKFO-CHWSQXEVSA-N 406.668 4.775 0 50 HJAA CC(=O)Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2cc(C)ccc2C)C3=O)c1 1435545 JXJRIFPRXGLPNO-UHFFFAOYSA-N 400.434 4.855 0 50 HJAA COC(=O)c1cn(C(=O)COc2ccc(Br)cc2Cl)c2ccccc12 2447934 SUAXERYRXFTJJD-UHFFFAOYSA-N 422.662 4.563 0 50 HJAA CCCc1cc(=O)oc2cc(OCC(=O)N3CCCc4ccccc43)c(Cl)cc12 2841802 RAWRZUQAUCBQMB-UHFFFAOYSA-N 411.885 4.757 0 50 HJAA COc1ccccc1N1CCN(C(=O)[C@@H](Sc2ccccc2)c2ccccc2)CC1 4151099 FXPMPLOCTNNVFP-DEOSSOPVSA-N 418.562 4.877 0 50 HJAA O=C1C[C@H](c2ccc(OCc3cccc(F)c3)cc2)c2c(c3ccccc3[nH]c2=O)O1 4629513 RVXISVPPAWLVOG-HXUWFJFHSA-N 415.420 4.687 0 50 HJAA Cc1nc(NCc2ccc3c(c2)CCO3)sc1-c1ccn(Cc2ccccc2)n1 12001932 AZPUVYFCUPUKLK-UHFFFAOYSA-N 402.523 4.910 0 50 HJAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)c2ccc(C)s2)CC1 12708949 CJZLXFCUZOHUTL-UHFFFAOYSA-N 405.947 4.738 0 50 HJAA O=C(Nc1nc2ccccc2s1)c1cc(I)ccc1Cl 13897352 FZEIYJIEEMFWEH-UHFFFAOYSA-N 414.655 4.807 0 50 HJAA Cc1nc(Nc2ccc(NC(=O)Nc3cccc(F)c3C)cc2)cc(-n2ccnc2)n1 35598148 PYGKJSCITFAQKA-UHFFFAOYSA-N 417.448 4.806 0 50 HJAA CC(C)(C)OC(=O)NCc1cc(NC(=O)CCc2ccncc2)cc(C(F)(F)F)c1 225629162 QOHPPKNEMLWNSK-UHFFFAOYSA-N 423.435 4.696 0 50 HJAA COc1ccc([C@@H]2Cn3cnc(C(=O)N[C@H](C)c4ccc(C(C)C)cc4)c3CO2)cc1 263615619 DHQNIQWLHMNHHK-HXOBKFHXSA-N 419.525 4.778 0 50 HJAA Cc1cc(C)cc([C@@H](NC(=O)C[C@@H](c2ccc(Cl)cc2)C(F)(F)F)C(=O)O)c1 2325877606 VQAWWUANGVNTEA-FUHWJXTLSA-N 413.823 4.935 0 50 HJAA CC[C@@H](C)c1ccccc1OCC(=O)Nc1ccc(I)cc1 676868 MSUUHMCIFZTVAE-CYBMUJFWSA-N 409.267 4.822 0 50 HJAA S=C1NC(c2ccc(Br)cc2)=C[C@@H](c2ccc(Br)cc2)N1 820328 MXNDMKVFYSFWSS-AWEZNQCLSA-N 424.161 4.772 0 50 HJAA CSCc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccn2)o1 12207237 AOJZSOMENBHLQC-JOCHJYFZSA-N 403.507 4.807 0 50 HJAA O=C(CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)N1CCCCCCC1 14968264 OOWOXRZLIXRKGS-UHFFFAOYSA-N 401.938 4.918 0 50 HJAA O=C(CC1CCCCC1)N[C@@H]1CCCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)C1 169770252 ASRRXVCOJUPFCM-LJQANCHMSA-N 400.954 4.786 0 50 HJAA CC[C@@H](c1ccccc1)c1nnc(NC(=O)c2cnc3cc(OC)ccc3c2)s1 1264489190 TWDHNOKEJFBKBR-SFHVURJKSA-N 404.495 4.889 0 50 HJAA CN(c1cc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)ccn1)C1CCCC1 2325822385 UNWOQEDVYFJBIC-UHFFFAOYSA-N 413.949 4.797 0 50 HJAA COc1cccc(C(=O)Nc2cc3nn(-c4ccc(OC)c(Cl)c4)nc3cc2C)c1 1144038 BXJRKPZFMQTRBX-UHFFFAOYSA-N 422.872 4.652 0 50 HJAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nnc(-c2ccncc2)s1 2872736 MZEZCHDLJHHVKJ-UHFFFAOYSA-N 409.298 4.705 0 50 HJAA Cc1ccccc1CN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1 12204789 LMOPYYKFCHEDHC-UHFFFAOYSA-N 416.569 4.990 0 50 HJAA O=C1C[C@H](N2CCC(Cc3ccccc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1 18122471 DIYTZBFIDBBZGQ-FQEVSTJZSA-N 417.336 4.580 0 50 HJAA Cc1ccc(C(=O)CCN2C[C@H](C)N(CCC(=O)c3ccc(C)cc3)[C@H](C)C2)cc1 170618469 YGUHZZJJIOMHCY-SZPZYZBQSA-N 406.570 4.544 0 50 HJAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccccc2OC)c(OC)c1 247817593 BXEJTVFSQKSIHC-OFVILXPXSA-N 416.477 4.955 0 50 HJAA CC(C)c1ccc(C(C)C)c(S(=O)(=O)Nc2cc(-c3nc[nH]n3)ccc2F)c1 1875335656 AXUCZDHJYXJZGQ-UHFFFAOYSA-N 402.495 4.658 0 50 HJAA CCOC(=O)c1c(NC(=O)Cc2ccc(OCC)c(OCC)c2)sc(C)c1C 720596 CYJUJQIEBZNWSR-UHFFFAOYSA-N 405.516 4.520 0 50 HJAA O=C(Nc1ccc(F)c(Cl)c1)c1cc(I)ccc1Cl 1156860 ZVLURQZPXQSVSF-UHFFFAOYSA-N 410.013 4.989 0 50 HJAA O=C(CSc1nnc(CNc2ccccc2)n1-c1ccccc1)c1ccc(F)cc1 2544648 CQAKCWQPDYKLRG-UHFFFAOYSA-N 418.497 4.994 0 50 HJAA Cc1ccc(Cn2cc(NC(=S)Nc3cnn(Cc4ccc(C)cc4)c3)cn2)cc1 2733024 OAVYEOVETHVBNA-UHFFFAOYSA-N 416.554 4.602 0 50 HJAA CCOC(=O)c1c(NC(=S)N2C[C@H](C)O[C@@H](C)C2)sc(C)c1-c1ccccc1 2856711 DVHUOGLTOBBELA-KBPBESRZSA-N 418.584 4.706 0 50 HJAA CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1Cc1nccn1CC 11936379 XUPCDMYWYYLBBC-VWLOTQADSA-N 400.526 4.931 0 50 HJAA O=C(Nc1ccc(Oc2ccccc2)nc1)C1CCN(Cc2cccc(F)c2)CC1 15065984 NJQDFUKRYAGNSK-UHFFFAOYSA-N 405.473 4.864 0 50 HJAA O=C(Nc1ccc2ccccc2c1)/C(=C\c1ccc(F)cc1)NC(=O)c1ccco1 15768137 DHCPIWUBIPGGAR-KGENOOAVSA-N 400.409 4.982 0 50 HJAA COc1ccc(-c2n[nH]cc2CN2CCC[C@H](c3nc4ccccc4o3)C2)c(OC)c1 19790855 LEPVNOMIKSBSLY-INIZCTEOSA-N 418.497 4.615 0 50 HJAA COc1cccc(-c2nc(CN(C)[C@@H](C)c3ccc4c(c3)OCCO4)c(C)o2)c1OC 19839172 MMORXGKOSILCDL-HNNXBMFYSA-N 424.497 4.631 0 50 HJAA CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)Nc1nc(-c3ccc(F)cc3)cs1)[C@H]2C(=O)O 100616329 IVSADFKIURGWBT-DTDBQYNISA-N 400.475 4.581 0 50 HJAA COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ccnc2cc1OCC1(N)CC1 117924202 KSMZEXLVHXZPEF-UHFFFAOYSA-N 407.445 4.835 0 50 HJAA investigational Cc1cc(N2CCC(N(C)C(=O)Nc3cc(Cl)ccc3Cl)CC2)nc(C)n1 170615534 PGZRQQLOLPERCF-UHFFFAOYSA-N 408.333 4.533 0 50 HJAA COc1ccc([C@@H]2CC(c3cccc(NC(C)=O)c3)=NN2C(C)=O)c2ccccc12 170619005 HLULYDCGWNTQAK-QHCPKHFHSA-N 401.466 4.504 0 50 HJAA Cc1ccc(F)c(C(=O)NCCc2ccc(Br)s2)c1Br 225588461 BUNXPBNPOWJJTD-UHFFFAOYSA-N 421.129 4.693 0 50 HJAA CCCC[C@@H]1CCCN1C(=O)c1csc2c1CCN(Cc1c(C)noc1C)C2 426389276 PRVKIVFDGVRKLD-QGZVFWFLSA-N 401.576 4.706 0 50 HJAA CCCN(C(=O)c1csc2c1CCN(Cc1c(C)noc1C)C2)C1CCCC1 426653028 WVLMQDFDBOLZAZ-UHFFFAOYSA-N 401.576 4.706 0 50 HJAA Cc1cnccc1OC1CCN(C(=O)N[C@@H]2C[C@H]2c2ccc3ccccc3c2)CC1 437814472 LNSFVMLMOSPCTE-XZOQPEGZSA-N 401.510 4.652 0 50 HJAA O[C@@]1(c2ccccc2)CCN(Cc2cccc(Cn3cccn3)c2)[C@@H]2CCCC[C@@H]21 952968686 PIJNWISMQOVSCT-JIMJEQGWSA-N 401.554 4.584 0 50 HJAA Cc1ccc(NC(=O)CN(C)C)c(NC(=O)[C@@H](c2ccc(Cl)cc2)C(C)C)c1 952971361 GMWBMVDTFSFWFL-OAQYLSRUSA-N 401.938 4.527 0 50 HJAA Clc1cccc(-c2n[nH]cc2CN2CCC(Nc3ncccc3Cl)CC2)c1 2325860891 YCPRMPYMZFDUHE-UHFFFAOYSA-N 402.329 4.855 0 50 HJAA CC1(C)CN(c2nc3ccccc3c(=NCc3ccccc3)[nH]2)Cc2ccccc2O1 2325866649 UBCLVPCBBZPOJB-UHFFFAOYSA-N 410.521 4.841 0 50 HJAA O=C(N[C@@H](Nc1ccc(Br)cc1)C(=O)c1ccccc1)c1ccccc1 625071 WQOBVRBXAXULBN-HXUWFJFHSA-N 409.283 4.500 0 50 HJAA COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2C)sc2c1CC[C@@H](C)C2 946491 HGSTYWRYIMHGLF-LLVKDONJSA-N 407.919 4.639 0 50 HJAA O=c1c2ccccc2nc(SCc2ccc(F)cc2Cl)n1C[C@H]1CCCO1 1142152 AQGZMVHSUWINJA-OAHLLOKOSA-N 404.894 4.660 0 50 HJAA CC1=C(C(=O)Nc2cccc(Cl)c2C)[C@@H](c2ccc(Cl)cc2)NC(=S)N1 1218424 IXZGFSQZDQTFEP-QGZVFWFLSA-N 406.338 4.733 0 50 HJAA CCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C)(c5ccccc54)[C@@H]3C2=O)cc1 1225934 VMTHSBSXUYEGFL-ZCOIRKDISA-N 409.485 4.656 0 50 HJAA biogenic COc1ccc(CN2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1 1467911 YPCKEGGXBAKRNO-UHFFFAOYSA-N 416.550 4.689 0 50 HJAA O=C(c1cnn2c(C(F)F)cc(-c3ccc(F)cc3)nc12)N1CCc2ccccc21 2778082 FRVWUGRWSOOXLM-UHFFFAOYSA-N 408.383 4.676 0 50 HJAA CCCOc1c(Br)cc(/C=C2\N=C(c3cccs3)OC2=O)cc1OC 2834810 DOFAMFAQXDTXGN-LCYFTJDESA-N 422.300 4.653 0 50 HJAA Cc1ccc(-c2cc(C(=O)NC3CCN(C)CC3)c3ccc(Cl)c(C)c3n2)cc1 2868135 HJAMVVBFQOYLSU-UHFFFAOYSA-N 407.945 4.996 0 50 HJAA S=C(S)N(CCN(Cc1cccs1)C(=S)S)Cc1cccs1 2895819 APMRICCLVLRMPH-UHFFFAOYSA-N 404.698 4.543 0 50 HJAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@](O)([C@@H](C)OC(C)=O)[C@@]4(C)CC[C@H]32)C1 5276095 RHKDPTWPOLFLCS-INKJCRPKSA-N 418.574 4.564 0 50 HJAA Cc1cc(C(=O)N2CCC[C@@](CO)(Cc3ccccc3F)C2)c2ccc(C)c(C)c2n1 12074187 OVEHSTKIIXSMKK-AREMUKBSSA-N 420.528 4.757 0 50 HJAA CCOC(=O)C1(C[C@H]2CCCCO2)CCN(C(=O)Nc2cccc(SC)c2)CC1 12474583 JAYBGTRHIXYCJJ-GOSISDBHSA-N 420.575 4.545 0 50 HJAA Cc1ccc(C[C@@H](C)N2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1 12744658 VHDINQNJCXGOEQ-OAQYLSRUSA-N 406.570 4.705 0 50 HJAA CCC[C@H](NC(=O)CCc1nnc(Cc2c[nH]c3ccccc23)o1)c1ccccc1 19334784 KMWZEBNMZYMGFI-FQEVSTJZSA-N 402.498 4.732 0 50 HJAA Fc1ccc(CN2CCC[C@]3(CCN(Cc4nc5c(s4)CCCC5)C3)C2)cc1F 39388311 XBHREBUZVRBXPD-QHCPKHFHSA-N 417.569 4.788 0 50 HJAA Cc1ccc(Cl)cc1NC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)c1 101875974 UFMTTYUTEDDWDA-UPRAQXHNSA-N 410.901 4.826 0 50 HJAA Cc1ccc(-c2nc(CC(=O)Nc3cc(C)nn3Cc3ccccc3)cs2)cc1 328589303 JSFDGCOWAJIWKK-UHFFFAOYSA-N 402.523 4.853 0 50 HJAA C[C@@H]1Cc2ccccc2N1Cc1ccoc1C(=O)N1CCc2[nH]c3ccccc3c2C1 484984421 NANXJUAOLBTAPL-QGZVFWFLSA-N 411.505 4.911 0 50 HJAA Cc1ccc(N(Cc2cnn(C)c2)C(=O)c2cc(-c3ccc(Cl)cc3)[nH]n2)cc1 1303499240 GUPRMTKIFWSJIX-UHFFFAOYSA-N 405.889 4.619 0 50 HJAA CN([C@H](c1ccccc1)c1ccc(F)cc1)S(=O)(=O)c1ccccc1-c1ccno1 1474809855 XUMAXXBOIXDGJC-HSZRJFAPSA-N 422.481 4.891 0 50 HJAA Fc1ccc(Cn2nnnc2N2CCC[C@H](CCCc3ccccc3)C2)cc1Cl 2325842406 XGNOZWYIBDNXGH-SFHVURJKSA-N 413.928 4.753 0 50 HJAA COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc2c1CCCC2 631432 ADCPRELOHXPRLZ-UHFFFAOYSA-N 414.310 4.738 0 50 HJAA CCOC(=O)c1c(N)n(-c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc12 636047 UJLTUGSANGILMG-UHFFFAOYSA-N 401.253 4.639 0 50 HJAA COc1cc(S(=O)(=O)Oc2c(Cl)cc(Cl)c3cccnc23)ccc1Cl 1794464 DGDRQGTXTOZMNQ-UHFFFAOYSA-N 418.685 4.971 0 50 HJAA COc1ccc(CNC(=O)CCc2c(C)c3cc4c(C)c(C)oc4cc3oc2=O)cc1 2094498 LGHBYYNKIPTFDM-UHFFFAOYSA-N 419.477 4.722 0 50 HJAA biogenic Cc1nn(CCc2nnc(Nc3cccc(Cl)c3)s2)c(C)c1Br 2735503 OWWLWZFQVRFZAB-UHFFFAOYSA-N 412.744 4.754 0 50 HJAA Cc1c(Cl)c(-c2nc3c4c5c(sc4ncn3n2)C[C@@H](C(C)(C)C)CC5)nn1C 2798085 JPPLJSWLAWDNHJ-NSHDSACASA-N 414.966 4.852 0 50 HJAA CCCC(=O)N[C@H](NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl 3878015 MRACTILJNJIDJP-OAHLLOKOSA-N 418.777 4.739 0 50 HJAA CCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 5952038 IQTMGHYLVSRKQO-CVEARBPZSA-N 415.511 4.811 0 50 HJAA CC1(C)[C@H]2CC=C(CCNC(=O)c3cc(COc4cccc5cnccc45)on3)[C@@H]1C2 11843099 MIWZGWLUUBPAFE-RXVVDRJESA-N 417.509 4.914 0 50 HJAA Cc1ccccc1CCN1CCC[C@H](CN(C)Cc2c[nH]nc2-c2ccccc2)C1 12305095 VYCADAVNZVLTHT-JOCHJYFZSA-N 402.586 4.772 0 50 HJAA COc1ccc(NC(=O)N2CCC[C@H](C(=O)c3cccc(C(F)(F)F)c3)C2)cc1 12443251 OCUXPELBUFUTIJ-HNNXBMFYSA-N 406.404 4.841 0 50 HJAA COc1cccc2c1ccn2CCC(=O)N[C@H](CC(C)C)c1nc2ccccc2n1C 248008721 CWFBADUODNLEKQ-HXUWFJFHSA-N 418.541 4.830 0 50 HJAA O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc2c(c1)CCC2 902070 JLEITYNLKAXFNO-UHFFFAOYSA-N 419.428 4.975 0 50 HJAA CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccc(C(C)C)cc2)cc1 1118919 NQYNMLWZELWTNJ-VGOFMYFVSA-N 409.555 4.931 0 50 HJAA COc1ccc(/C=C(/C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2)cc1 1140097 SXWKRYIUQQLIRP-NCELDCMTSA-N 416.496 4.724 0 50 HJAA CCc1ccc(N2C3=[N+](CCCCC3)C[C@@]2(O)c2ccc(OC(F)F)cc2)cc1 2387577 QRVSLTHNOHHJDX-HSZRJFAPSA-N 401.477 4.501 0 50 HJAA CCCNC(=O)c1nn2c(c1Cl)N[C@H](c1ccc(Cl)cc1)C[C@@H]2C(F)(F)F 2945093 HKZOOQDBESGNFW-NWDGAFQWSA-N 421.250 4.990 0 50 HJAA COc1ccccc1N1CCN(C(=O)c2ccc(CSc3ccccc3)cc2)CC1 4702167 VRXBYMJLBWZPCK-UHFFFAOYSA-N 418.562 4.950 0 50 HJAA CCOc1ccccc1Nc1nc(-c2ccc(OC)c(OC)c2)c(CC(=O)O)s1 4706724 KTNZOIJMVVNKKJ-UHFFFAOYSA-N 414.483 4.597 0 50 HJAA Cc1nc2c(cc1C(=O)/C=C/c1ccc(I)cc1)CCCC2 4990379 HAHHEDRLYNUKHP-DHZHZOJOSA-N 403.263 4.770 0 50 HJAA COc1ccc(COC(=O)C2=C(C)NC(=O)C[C@H]2c2ccc(Cl)cc2Cl)cc1 9559855 FZGRMIGKGCAFCL-KRWDZBQOSA-N 420.292 4.623 0 50 HJAA O=C(c1ccc2c(c1)OCO2)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1F 11933520 JKPQFBZWDFPFIB-DEOSSOPVSA-N 414.436 4.824 0 50 HJAA Cc1ccccc1[C@H]1CCCN(C(=O)CC[C@]2(Cc3ccc(F)cc3)CCC(=O)N2)C1 12099539 SXTFGBHGMJTWHX-LVXARBLLSA-N 422.544 4.512 0 50 HJAA COc1ccc(CN(C(=O)c2cccs2)C2CC2)cc1OCCc1ccccn1 12471184 NQQKHJGQTBDBSE-UHFFFAOYSA-N 408.523 4.578 0 50 HJAA CC1(C(=O)N2CCC[C@H](C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)C2)CC1 12612043 PTLHYSYAIXQJPF-IBGZPJMESA-N 401.510 4.812 0 50 HJAA O=C(C1CCCCC1)N(Cc1cccc(OC[C@H]2CCOC2)c1)Cc1ccccn1 14881528 ZTPRJEOBNYSPMM-NRFANRHFSA-N 408.542 4.606 0 50 HJAA COc1ccc(CN(C2CCCC2)S(=O)(=O)c2cccs2)cc1OC(C)C 14882824 XTLBDICTNRYTIB-UHFFFAOYSA-N 409.573 4.677 0 50 HJAA CC(=O)NC[C@@H]1CCCN(Cc2cn(-c3ccc(C)cc3)nc2-c2cccc(C)c2)C1 14971616 FVMRFVVMUJEFJC-QFIPXVFZSA-N 416.569 4.504 0 50 HJAA CN1CC[C@@H](n2ccnc2-c2cccc(Oc3cccc(C(F)(F)F)c3)c2)C1=O 1857677734 BOLXCAACYYJIMP-GOSISDBHSA-N 401.388 4.764 0 50 HJAA O=C(Nc1ccccc1N1CCCCC1)c1ccccc1I 1134441 MAZBHGWAZFQNDU-UHFFFAOYSA-N 406.267 4.534 0 50 HJAA C[C@]12C(=O)N(c3ccc(Cl)cc3O)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 1181714 KEBCAKROWZVVNT-BBLPBDBVSA-N 415.876 4.832 0 50 HJAA CCc1ccccc1N(CC(=O)Nc1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 1220704 SKQRALFWLWFYIW-UHFFFAOYSA-N 422.550 4.700 0 50 HJAA CCCOC(=O)c1c(NC(=O)[C@H]2CCCO2)sc(C)c1-c1ccc(CC)cc1 2102570 CGNIIDPTULNWIJ-QGZVFWFLSA-N 401.528 4.970 0 50 HJAA CCOC(=O)C[C@H]1CCCCN1C(=O)c1ccc2oc(CCc3ccccc3)nc2c1 11663060 YQHZXKPJMOFRSB-HXUWFJFHSA-N 420.509 4.561 0 50 HJAA COc1ccc(-n2ccnc2CN2CCC[C@@H](C(=O)c3ccc(SC)cc3)C2)cc1 11935985 AJBANASYLGTBAX-LJQANCHMSA-N 421.566 4.698 0 50 HJAA Cc1ccccc1C[C@H](C1CCN(C(=O)C2CCCCC2)CC1)N(C)C(=O)C1CCC1 12191465 OFODXPTZZJRTMQ-RUZDIDTESA-N 424.629 4.984 0 50 HJAA FC(F)(F)c1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc1 19781790 RCKATCQQUOVUCF-UHFFFAOYSA-N 413.281 4.786 0 50 HJAA CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](O)CC(=O)O3)[C@@H]21 43772737 RYMZZMVNJRMUDD-GCXAQBSCSA-N 418.574 4.586 0 50 HJAA in-vitro COc1cc(OC)cc(C2=NN(C(=O)c3cccs3)[C@@H](c3cccc(OC)c3)C2)c1 170615626 SFUKVRUJXGXWJH-OAQYLSRUSA-N 422.506 4.765 0 50 HJAA Cc1csc(-c2ccc(NC(=O)[C@@]3(C)CCCN(C(=O)c4ccccc4)C3)cc2)n1 170640239 UUTUJKCDXYPAOP-DEOSSOPVSA-N 419.550 5.000 0 50 HJAA Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)N1CCCC[C@@H](N(C)C)C1 952962308 DASVVASOQIBTJZ-HXUWFJFHSA-N 406.526 4.877 0 50 HJAA CN1CCN(S(=O)(=O)c2cccc(Sc3ccccc3)c2)[C@H](c2ccccc2)C1 1309018692 VVZDSAOFXMFZSC-QHCPKHFHSA-N 424.591 4.515 0 50 HJAA Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NC(C)C)cc1 841978 TWBQXIFHFDGGGK-UHFFFAOYSA-N 422.550 4.529 0 50 HJAA CCc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)s1 1055473 OCJXGPLYQDPXLE-UHFFFAOYSA-N 400.525 4.672 0 50 HJAA C[C@]12C(=O)N(c3ccc(Cl)cc3O)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 1181716 KEBCAKROWZVVNT-FEIQLAPHSA-N 415.876 4.832 0 50 HJAA CCOC(=O)c1c(NC(=S)Nc2nc(C)cc(C)n2)sc2c1CCCCCC2 2857357 OWYNQEMDTYKADH-UHFFFAOYSA-N 418.588 4.800 0 50 HJAA CCOc1ccccc1-c1n[nH]c(SCC(=O)Nc2ccccc2C(F)(F)F)n1 6573747 UADUOOHVFBGEJS-UHFFFAOYSA-N 422.432 4.620 0 50 HJAA CSCCC(=O)NC[C@H]1Cc2cc(Cl)cc(-c3ccc4[nH]ccc4c3)c2O1 12156823 AXYLWJIVSBBCDN-QGZVFWFLSA-N 400.931 4.661 0 50 HJAA Cc1ccccc1-c1cn[nH]c1[C@@H]1CCCN(C(=O)c2ccc(-n3ccnc3)cc2)C1 12242517 DXOLHDDLZHXMOA-HXUWFJFHSA-N 411.509 4.591 0 50 HJAA CSc1cccc(NC(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c1 13320202 FIFQYQXXSHZZOY-UHFFFAOYSA-N 409.477 4.777 0 50 HJAA C[C@H](NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)[C@@H]1C[C@H]2CC[C@H]1C2 101157844 BDPXPHSMMKFMCJ-XUXIUFHCSA-N 418.419 4.563 0 50 HJAA Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)c1 239403015 RJVJXGZFKKXPOI-QEGGNFSNSA-N 407.513 5.546 0 50 HJAA Cc1ccc(S(=O)(=O)[N@]2[C@@H](C(=O)c3ccccc3)[C@H]2c2ccccc2Cl)cc1 1857795461 FMGFBRMSSVEZEI-LGVFNWMJSA-N 411.910 4.646 0 50 HJAA O=C(Nc1cccc(-c2ccon2)c1)c1ccccc1-n1cc(Br)cn1 1875338988 SCDYBPVMCXZMBQ-UHFFFAOYSA-N 409.243 4.542 0 50 HJAA Cc1cc2c(N3CCC4(CC3)C[C@H]4c3nnc(-c4cccc(F)c4)o3)ncnc2s1 2325709727 KGFNXLQCYQUTHX-KRWDZBQOSA-N 421.501 4.963 0 50 HJAA Cc1c(CNC(=O)Cn2ccc3ccc(Br)cc32)noc1-c1ccccc1 2325818917 FPRXLFKUVIJLQJ-UHFFFAOYSA-N 424.298 4.684 0 50 HJAA CC(C)(C)OC(=O)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 653977 FKXBKOROZDEXCG-UHFFFAOYSA-N 415.342 4.901 0 50 HJAA O=C(Nc1cccc(O)c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1cccs1)N2 999346 PKGUJJXNNOMNEP-IUODEOHRSA-N 408.405 4.563 0 50 HJAA CCOC(=O)c1ccc(-c2ccc(/C=C3/N=C(c4ccc(C)cc4)OC3=O)o2)cc1 1165932 LKSCTKQGBPSNEF-XSFVSMFZSA-N 401.418 4.776 0 50 HJAA O=S(=O)(Nc1ccc(OCc2ccccc2)cc1)c1ccc(Br)s1 2843757 GAOKQAGSMMYKID-UHFFFAOYSA-N 424.341 4.890 0 50 HJAA COc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)CSc1nc(-c2ccccc2)n[nH]1 4551733 RCOMWENTVGAXHO-OAHLLOKOSA-N 422.554 4.891 0 50 HJAA Cc1nn(C)cc1CNCc1cc2ccc(F)cc2nc1OCc1ccccc1Cl 12157374 YQFZGRWCJDTERM-UHFFFAOYSA-N 424.907 4.938 0 50 HJAA CCc1ccc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)o1 12305564 KBRGFFAAYWGNJC-UHFFFAOYSA-N 405.498 4.880 0 50 HJAA CC(=O)Nc1ccc2nc(CN3CCC[C@@H](C(=O)c4cccc(Cl)c4)C3)ccc2c1 12306462 HFSXPVFLOBXKDC-LJQANCHMSA-N 421.928 4.942 0 50 HJAA O=C(c1cc(COc2cccc3cccnc23)on1)N1CC[C@@H](C2CCCCC2)C1 12458129 JLXSHTPTJFPLOJ-LJQANCHMSA-N 405.498 4.844 0 50 HJAA Cc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(Cl)cc3)N3CCCC3)no2)cc1 32593948 DPUBMZMXRGODFD-OAQYLSRUSA-N 409.917 4.870 0 50 HJAA CCCOC(=O)NCCCCCN1CCN(c2ccccc2SCCC)CC1 96026623 CTOHNBHWRFODIO-UHFFFAOYSA-N 407.624 4.617 0 50 HJAA C[C@H](CO)NC(=O)c1ccc(NCc2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 170616144 KOHCDVWRLPEIIK-CYBMUJFWSA-N 419.308 4.976 0 50 HJAA O=C1C[C@@H](c2ccc3c(c2)OCO3)c2c(ccc3c(=O)c(-c4ccccc4)coc23)O1 253399105 COVLHCYLUSZDAA-KRWDZBQOSA-N 412.397 4.630 0 50 HJAA biogenic CN(C)C[C@@H](c1ccccc1)N(C)C(=O)c1ccc(CSc2ccccn2)cc1 823680503 KOKSKKTYHQGAMH-QFIPXVFZSA-N 405.567 4.749 0 50 HJAA COc1ccc(-c2noc(-c3cccc4nc(O)n(CC(C)(C)C)c34)n2)cc1OC 904280201 OXGXAUJHCPHDSQ-UHFFFAOYSA-N 408.458 4.522 0 50 HJAA CN(CCc1ccc(F)cc1)C(=O)CN(C)[C@@H](c1ccccc1)c1ccc(F)cc1 2332239341 IMPXKRFDGSIRSU-VWLOTQADSA-N 408.492 4.687 0 50 HJAA CCOc1ccccc1NC1=C(Cl)C(=O)N(c2ccc(Cl)c(Cl)c2)C1=O 939243 BEKQUBZGEOCTHS-UHFFFAOYSA-N 411.672 4.828 0 50 HJAA O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1cncc(Br)c1 945188 ZIOHDRJEHFEQCL-UHFFFAOYSA-N 415.674 4.981 0 50 HJAA CCOC(=O)c1c(NC(=O)c2ccc(SC)cc2OC)sc2c1CCCC2 1150974 PTZWXNYKLQLUDV-UHFFFAOYSA-N 405.541 4.786 0 50 HJAA COc1ccc(/C=C(/NC(=O)c2cccc(Cl)c2)C(=O)Nc2ccccc2)cc1 1200414 PNJMJCSZMVRQPC-KGENOOAVSA-N 406.869 4.758 0 50 HJAA CCN(CC)C(=O)c1sc(NC(=O)Nc2ccccc2)c(C(=O)OC(C)C)c1C 1217873 NPUZARQYQOZTEQ-UHFFFAOYSA-N 417.531 4.748 0 50 HJAA Cc1ccc(C)c(-c2n[nH]cc2CN2CCC[C@@](CO)(Cc3ccc(F)cc3)C2)c1 12299410 OQGSQEASKDIFFW-RUZDIDTESA-N 407.533 4.650 0 50 HJAA O=C(CC1=CCCCC1)N1CCC[C@H](CNC(=O)C2(c3ccc(Cl)cc3)CC2)C1 12300263 AWPJOLIRCXPIOB-LJQANCHMSA-N 414.977 4.617 0 50 HJAA O=C(c1ccccc1-c1ncc[nH]1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccn1 12305626 SEMBMQUDDZOPHO-DEOSSOPVSA-N 419.488 4.741 0 50 HJAA COc1ccc(/C=C/CN2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)cc1 12613161 FXMGAWAJKZHFQY-NSCUHMNNSA-N 410.533 4.656 0 50 HJAA Cc1ccccc1C[C@@]1(CO)CCCN(Cc2c[nH]nc2-c2ccc(Cl)cc2)C1 20654147 PBOSMPXPWCFFCP-DEOSSOPVSA-N 409.961 4.856 0 50 HJAA Cc1cccc2cc(CN3CCC(c4nncn4C)CC3)c(-c3cccs3)nc12 72463844 OVRCTQAKQHRAPZ-UHFFFAOYSA-N 403.555 4.780 0 50 HJAA Cc1nn2c(nnc3c(=O)n([C@@H]4CCC[C@H](C)[C@H]4C)ccc32)c1-c1ccc(F)cc1 230026068 UKBHWVYEBGVLHQ-PMUMKWKESA-N 405.477 4.551 0 50 HJAA COCO[C@@H]1[C@H]2CC[C@@](/C=C/Oc3ccc(OC)cc3)(C2(C)C)[C@]1(O)OC(C)(C)C 257357705 PMUPNJIBYNPLKA-PREZJRRNSA-N 420.546 4.517 0 50 HJAA Cc1ccc(OCCCC(=O)N(CC2CCOCC2)[C@H](C)c2cccnc2)cc1C 408515896 GHSJFVLKCXIPMX-OAQYLSRUSA-N 410.558 4.874 0 50 HJAA Cc1cccn2cc(-c3cccc(NC(=O)NCc4cnc(O)c5ccccc45)c3)nc12 1875335788 HIZNIBCGFAJTAS-UHFFFAOYSA-N 423.476 4.885 0 50 HJAA CNc1ccc(Cl)c(C(=O)O[C@H](C)C(=O)N[C@@H](C)c2ccc3ccccc3c2)c1 2325861919 CUBSTMVSHQQIRI-LSDHHAIUSA-N 410.901 4.958 0 50 HJAA Cc1cc(S(=O)(=O)Nc2ccc(Br)cc2)c(C)cc1Br 2325871494 NPHHABACILSIGD-UHFFFAOYSA-N 419.138 4.629 0 50 HJAA Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)Nc3ccccc3F)cc2)cc1 1065606 RWBVSAOQASIHTL-UHFFFAOYSA-N 412.486 4.506 0 50 HJAA O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)NCc1ccco1 1113799 LQIPLVGGKZBUPZ-UHFFFAOYSA-N 424.913 4.589 0 50 HJAA CCN(C(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1)c1cccc(C)c1 1132291 NTTXCUATZKDVEF-UHFFFAOYSA-N 421.566 4.965 0 50 HJAA CN(c1ccc(C(=O)Nc2ccc3ccccc3c2)cc1)S(=O)(=O)c1ccccc1 1168187 RHHUQZYFORCGGU-UHFFFAOYSA-N 416.502 4.917 0 50 HJAA COc1ccc(/C=C2\N=C(c3cccs3)OC2=O)cc1OCc1ccc(C)cc1 1193083 WZFQKUSYWLZYMN-PDGQHHTCSA-N 405.475 4.989 0 50 HJAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)c1ccc(Cl)cc1 1206293 UCXZGWVDUKHUGM-UHFFFAOYSA-N 406.898 4.958 0 50 HJAA CCCSc1nnc2c(n1)O[C@H](c1cc(OC)ccc1OC)Nc1ccccc1-2 2912872 JTMBASMTPWSICL-LJQANCHMSA-N 410.499 4.561 0 50 HJAA CCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 5952039 IQTMGHYLVSRKQO-HZPDHXFCSA-N 415.511 4.811 0 50 HJAA CCOc1cc(C=O)cc(I)c1OCc1ccccc1Cl 9295659 RTMNFFXXTGHIJF-UHFFFAOYSA-N 416.642 4.735 0 50 HJAA COc1ccc(C2=NN(C(=O)CCC(=O)O)[C@@H](c3ccc(Cl)cc3Cl)C2)cc1 9363776 LLRALJXJPWATKY-GOSISDBHSA-N 421.280 4.545 0 50 HJAA Cc1c(Cl)cccc1NC(=O)CSc1nnc(Cc2ccc(Cl)cc2)n1C 10299316 OQJIJBRRWKLBSA-UHFFFAOYSA-N 421.353 4.752 0 50 HJAA COc1ccc2cc([C@@H](C)NC(=O)c3cc(COc4ccc(C)nc4)on3)ccc2c1 11937517 HQKDMWPIBWONFB-MRXNPFEDSA-N 417.465 4.610 0 50 HJAA Cc1cccc(-c2ccc(NC(=O)C3CCN(Cc4cnn(C)c4C)CC3)cc2)c1 15074421 IESCQMDZKYBHSH-UHFFFAOYSA-N 402.542 4.555 0 50 HJAA CCc1cc(C(=O)OC)c(NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)s1 17083134 LACFJKRSZJLKJU-UHFFFAOYSA-N 405.328 4.918 0 50 HJAA CCc1cccc(CC)c1NC(=O)c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 17987698 PLQJMFHKHHNQDD-SFTDATJTSA-N 404.510 4.743 0 50 HJAA CC(C)(C)c1ccc(OC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)cc1 100919415 QHBMUUUFHBUIOX-WWLNLUSPSA-N 417.505 4.739 0 50 HJAA Cc1cccc([C@@H]2CCCCCN2C(=O)c2cccc(NC(=O)[C@H]3CCCO3)c2)c1 170630387 JRZNROIBPINRIP-XZOQPEGZSA-N 406.526 4.870 0 50 HJAA C[C@@H]1[C@@H](NC(=O)CN2C(=O)c3ccccc3[C@@H]2c2c[nH]c3ccccc23)CCC[C@H]1C 226817689 IMIPXVACLGOPIA-ZAWQZKQPSA-N 415.537 4.654 0 50 HJAA O=C(NCc1cccnc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 239309573 HSJXOMZEPTVVQC-RAAUGIHRSA-N 409.533 5.308 0 50 HJAA Cn1ncnc1COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CCC2 754480156 FBFBWGDYIRQKLX-JXAWBTAJSA-N 410.477 4.597 0 50 HJAA COc1ccccc1OCCN(C)C(=O)Nc1ccc(-n2ncc3ccccc32)cc1 1466037412 WUYXKYVSLJRRCF-UHFFFAOYSA-N 416.481 4.577 0 50 HJAA O=C1C[C@@H](c2ccc(-c3ccccc3C(=O)NCCCCc3ccccc3)cc2)CN1 1875246937 ODWFJQNXUODHMQ-HSZRJFAPSA-N 412.533 4.710 0 50 HJAA Cc1nc2ccccc2n1CCOC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1 2325729965 FZRPQPOFIIDQRR-PKNBQFBNSA-N 417.440 4.928 0 50 HJAA COc1ccccc1C(=O)NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1 669825 CCOUYTBELNMVFA-UHFFFAOYSA-N 403.463 4.630 0 50 HJAA Cc1ccc(Cl)c(OCn2ccc(C(=O)Nc3ccc4c(C)cc(=O)oc4c3)n2)c1 2798134 YYFIJLPNZXFSQO-UHFFFAOYSA-N 423.856 4.549 0 50 HJAA COc1cc(NC(=O)[C@H](C)Oc2ccc(Br)cc2)c(OC)cc1Cl 2849789 ATQNGRXERCGNRW-JTQLQIEISA-N 414.683 4.526 0 50 HJAA COc1ccc(CC(=O)n2nc(-c3ccc(Cl)cc3)nc2NCc2ccco2)cc1 2851385 LPYYRMZUHXFWBP-UHFFFAOYSA-N 422.872 4.695 0 50 HJAA aggregator CC(C)n1c2ccccc2c2nnc(SCC(=O)Nc3ccc(F)cc3F)nc21 3672220 PUDRDDGNRNDZSQ-UHFFFAOYSA-N 413.453 4.569 0 50 HJAA CC1=C(C(=O)Nc2ccc(C)cc2)[C@H](c2ccc(Cl)cc2Cl)NC(=S)N1 4262977 ZHLCOCMKMKDJRH-KRWDZBQOSA-N 406.338 4.733 0 50 HJAA Cc1cccc(-c2nc(CCNC(=O)c3ccccc3Br)cs2)c1 4570808 XRJYOFDDQRYGNO-UHFFFAOYSA-N 401.329 4.854 0 50 HJAA COc1ccc(N[C@@H]2CCCN(C(=O)c3cccc4c(C)c(C)[nH]c34)C2)cc1OC 11665320 RNWABHNNZFCURA-GOSISDBHSA-N 407.514 4.519 0 50 HJAA O=C(c1ccco1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@H]1CCCO1 12210352 LSZBNBMDJOZVEH-JOCHJYFZSA-N 423.484 4.862 0 50 HJAA Cc1ccsc1C(=O)N(CCN1CCCCC1)C[C@H]1CCCN(C2CCCC2)C1 12713270 ZYFHVVUJNAEANV-NRFANRHFSA-N 417.663 4.639 0 50 HJAA COc1ccc(Cl)cc1NC(=O)N1CCC[C@@H](N(C)CCc2ccccc2)C1 14959394 IKKIYSDRBJQCRD-LJQANCHMSA-N 401.938 4.519 0 50 HJAA OCC1(Cc2cccc(C(F)(F)F)c2)CCN([C@H]2CCc3ccccc3C2)CC1 19112891 SYIBUPCZYUAMTA-QFIPXVFZSA-N 403.488 4.880 0 50 HJAA Nc1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(C(F)(F)F)c1 19804637 YPUKNQXUXFXPBJ-UHFFFAOYSA-N 424.776 4.681 0 50 HJAA Cc1ccc(N2CCN(Cc3coc4c(Cl)cc(Cl)cc4c3=O)CC2)cc1 55142170 YZBZUSSKOARKMO-UHFFFAOYSA-N 403.309 4.730 0 50 HJAA Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2)C1=O 136393124 TXMYRMUHOJDGJQ-FDFHNCONSA-N 418.880 4.700 0 50 HJAA O=C(Nc1ccc(F)c(Cl)c1)c1cc2n(n1)C[C@@H](c1ccc(Cl)cc1)OC2 169772006 OKJVYJACEHVXAV-SFHVURJKSA-N 406.244 4.853 0 50 HJAA C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@H](C[C@@H]5[C@@H]4C[C@H](O)[C@@H]4C[C@H](O)CC[C@@]45C)[C@H]3CN2C1 255989514 NEMWYOKGHGSVSC-NJKRFTNNSA-N 415.662 4.563 0 50 HJAA biogenic Cn1c([C@@H]2CCCN2C(=O)C[C@H](c2ccsc2)n2cccc2)nc2ccccc21 263588543 VMUBZVKHKKEQBP-LEWJYISDSA-N 404.539 4.780 0 50 HJAA CSC1=NC2(CCN(C(=O)NC3CCCCC3)CC2)N=C1c1ccc(Cl)cc1 263618019 QWRHCCBLCWXBIY-UHFFFAOYSA-N 418.994 4.739 0 50 HJAA C[C@H](Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)NC[C@@H](N)c1ccccc1 1875351836 KXRISVHCSATSOC-OSWNMVPUSA-N 418.581 4.738 0 50 HJAA CN(c1nccc(N2CCC(c3nc4cccc(F)c4[nH]3)CC2)n1)C1CCCCC1 2325824854 SYKVEYQAUPXTGS-UHFFFAOYSA-N 408.525 4.645 0 50 HJAA CC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)c3ccc4ncccc4c3)C2)[C@@H]2CCCCN12 2356155416 GENBURAAXJDLNG-NJRQHTIISA-N 405.586 4.986 0 50 HJAA CCOc1ccc(OCC(=O)Nc2sc(-c3ccccc3)cc2C(=O)OC)cc1 957097 MTWCENMLUXOSGC-UHFFFAOYSA-N 411.479 4.618 0 50 HJAA COC(=O)C1=CN(c2ccc(Cl)cc2)C=C(C(=O)OC)C1c1cccc(Cl)c1 1120160 YMOXDTLGZUWSGF-UHFFFAOYSA-N 418.276 4.711 0 50 HJAA O=C(N[C@@]1(C(=O)O)CCc2ccccc2C1)OCC1c2ccccc2-c2ccccc21 4262341 PRKGWEACQDXDDT-SANMLTNESA-N 413.473 4.537 0 50 HJAA in-vitro Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=O)c1ccc(OCC(C)C)cc1 4820429 QEOPMRNFLBQXAU-UHFFFAOYSA-N 421.526 4.757 0 50 HJAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(Cc2cccc(O)c2)CC1 12714225 WYUAKQMIJUIGQM-UHFFFAOYSA-N 421.459 4.799 0 50 HJAA O=C(Cc1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19897269 DOMNTEGSINKXIO-UHFFFAOYSA-N 404.941 4.816 0 50 HJAA CCOC(=O)c1cn(-c2cccc3cc(O)ccc23)cc(Oc2ccccc2)c1=O 65426252 IHSIUBWBRXWMLK-UHFFFAOYSA-N 401.418 4.665 0 50 HJAA O=C(NCc1ccc(F)c(Cl)c1)c1cc2n(n1)C[C@@H](c1ccc(Cl)cc1)OC2 169771894 MWYUCCIUVKGTOK-IBGZPJMESA-N 420.271 4.531 0 50 HJAA COC(=O)c1ccccc1N(C(=O)c1csc(Cc2ccccc2)n1)C1CCC1 170595601 IBIHNGPRIPAZOO-UHFFFAOYSA-N 406.507 4.720 0 50 HJAA CC(C)(CNC(=O)Nc1nnc([C@H]2CCCO2)s1)c1ccc(Cl)c(Cl)c1 1476997432 BILKBNSBBIXKIT-CYBMUJFWSA-N 415.346 4.796 0 50 HJAA O=C(Cc1cccnc1)N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl 2325736782 TZQCILKWLCNLTQ-JOCHJYFZSA-N 413.304 4.772 0 50 HJAA Cc1ccc([C@@H](CC(=O)N(C)[C@@H](C)c2cccc(-c3ccncc3)c2)C(=O)O)cc1 2325823336 OCGVOZOWAMGZRQ-FDDCHVKYSA-N 402.494 4.835 0 50 HJAA O=C(COc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1)NC1CCCCC1 953523 CXKMDIIDZZALTB-UHFFFAOYSA-N 420.431 4.785 0 50 HJAA CCCCSc1nnc2c(n1)O[C@@H](c1ccsc1)N(C(C)=O)c1ccccc1-2 2094564 ZJXHYQHTAACYPO-IBGZPJMESA-N 412.540 4.936 0 50 HJAA O=C(c1ccccc1)c1ccc(N2CCOCC2)c(NC(=O)c2ccccc2Cl)c1 2849829 QTTKFTHJZPQSCU-UHFFFAOYSA-N 420.896 4.660 0 50 HJAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2OC3(C)C)cc1OC 5499941 BZBVXBXDVBQYHX-INIZCTEOSA-N 417.303 4.746 0 50 HJAA Cc1nc2ccc(C(=O)N(C)C[C@@H]3CCCN(CCc4ccc(Cl)cc4)C3)cc2[nH]1 11663314 VKXRIAOPWOHBPB-IBGZPJMESA-N 424.976 4.551 0 50 HJAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN([C@@H](C)CC2(C)CC2)CC1 11878593 QIXOFKQARFUORS-KRWDZBQOSA-N 411.550 4.751 0 50 HJAA Cc1c(C(=O)NCc2ccncc2)sc2ncnc(N[C@H](C)c3cccs3)c12 12152753 HCBPJFYUVNIIOE-CYBMUJFWSA-N 409.540 4.559 0 50 HJAA COCc1ccc(CN2CCCC[C@@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)o1 12308949 AGTUXJXFXZXUFK-HSZRJFAPSA-N 421.497 4.607 0 50 HJAA O[C@@H](c1cccnc1)c1ccc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)CCO2 15001431 ARSUKUVINRYDAU-JOCHJYFZSA-N 414.427 4.577 0 50 HJAA COC(=O)c1ccc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4)=NN32)cc1 19833826 FQFSWMFYGOCLPN-XUZZJYLKSA-N 414.461 4.724 0 50 HJAA O=C(O)c1cc(-c2ccc(F)cc2)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12 20615723 MZBNJIYVAXNHAX-UHFFFAOYSA-N 416.334 4.678 0 50 HJAA COc1cc2cc(CN3CCC[C@@H](O)C3)c(-c3cccc(Cl)c3)nc2cc1OC 72439307 BLUKEXWNXAGHPM-LJQANCHMSA-N 412.917 4.529 0 50 HJAA COc1ccc(N2C(=O)C[C@@H](c3cn(Cc4ccccc4)c4ccccc34)C2=O)cc1 100312726 XIUZREBTINNAEH-QFIPXVFZSA-N 410.473 4.745 0 50 HJAA biogenic COc1ccccc1-c1nc2cc3c(cc2cc1CN[C@H]1CC[C@H](O)CC1)CCC3 244708138 KOIGWIIGSOAOMX-HZCBDIJESA-N 402.538 4.792 0 50 HJAA CCOc1ccccc1-c1noc(-c2cc3n(n2)C[C@@H](c2ccc(Cl)cc2)OC3)n1 263618999 WLCCJMUEOWAWFQ-FQEVSTJZSA-N 422.872 4.924 0 50 HJAA O=C(NC[C@H](O)c1ccc(-c2ccccc2)cc1)Nc1c(Cl)ccc2c1CCO2 1310664708 NAOYAOYXEZWSEO-FQEVSTJZSA-N 408.885 4.797 0 50 HJAA Cc1cc(C)n(Cc2cccc(C(=O)N3CCCC[C@@H]3CCc3cccc(O)c3)c2)n1 1506417637 SCYMCRZUPXEQKF-XMMPIXPASA-N 417.553 4.881 0 50 HJAA CCn1ncc(/C=C2\C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)c1C 1857525357 VKRFPVDWWWRUGS-MEMGXPSUSA-N 410.602 4.889 0 50 HJAA Cc1ccc(C(=O)Oc2c(C)ncc3c2[C@H](OC(=O)c2ccc(C)cc2)OC3)cc1 638620 POZNFJSHDVADMB-DEOSSOPVSA-N 403.434 4.612 0 50 HJAA O=C(C[C@H](c1ccccc1)c1cc(Br)ccc1O)NCc1ccco1 987292 KAPMSPQLVMVRLB-QGZVFWFLSA-N 400.272 4.586 0 50 HJAA Cc1ccc(NC(=O)c2ccccc2OCC(=O)N2CCc3ccccc32)cc1Cl 1160379 JZOHWSQSRJEQRJ-UHFFFAOYSA-N 420.896 4.869 0 50 HJAA Cc1ccc(N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1C 1203547 NKIPVMOWHWDYAB-UHFFFAOYSA-N 424.522 4.500 0 50 HJAA O=c1/c(=C/c2ccc(OCc3cccc(Cl)c3)cc2)sc2nc3ccccc3n12 15932156 NNWWNIUNMAIAOS-BKUYFWCQSA-N 418.905 4.689 0 50 HJAA COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(Cl)cc1C(F)(F)F 16448640 LRYNRJJJHVIHEJ-UHFFFAOYSA-N 418.824 4.503 0 50 HJAA CCn1cc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2cccc(OC)c2)c(C)n1 20598786 AFEPGCWUZSBSPH-VWLOTQADSA-N 400.526 4.849 0 50 HJAA COCC[C@H]1CN(Cc2nc(-c3cccc(Oc4ccccc4)c3)oc2C)CCO1 72410796 NGTFHLSXBHIGTA-QFIPXVFZSA-N 408.498 4.680 0 50 HJAA COc1ccc(-c2nc3cc(C)ccc3cc2CN2CCC[C@@H](OC)C2)cc1OC 72469225 ODBXDCMEIJCMCZ-OAQYLSRUSA-N 406.526 4.838 0 50 HJAA COc1ccc([C@@H]2CCCCCN2C(=O)c2c[nH]c3c(C)cc(F)cc3c2=O)cc1 170614552 ZSBWGAJORCWIHD-NRFANRHFSA-N 408.473 4.742 0 50 HJAA Cc1nc2ccc(F)cc2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1 219752377 TWLWOOPCEXYVBE-UHFFFAOYSA-N 420.345 4.747 0 50 HJAA CC(=O)O/C(C)=C1\CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]12C 257347483 IYHMGYUYUFEWDP-IPJAOUAXSA-N 416.558 4.977 0 50 HJAA COC(=O)[C@]1(COc2ccccc2)[C@@H]2[C@H]3[C@@H]4[C@H]5[C@H](CC[C@H]52)[C@@H]2[C@@H]5CC[C@H]6[C@@H]5[C@H]([C@H]24)[C@H]3[C@@H]61 257358617 VJYWVOALKMJEJP-HJNAXPAOSA-N 416.561 4.521 0 50 HJAA Cc1cc(Br)cc(C)c1CCNC(=O)COc1ccccc1C(C)C 1875356842 VKLDNIWWOUDOOY-UHFFFAOYSA-N 404.348 4.927 0 50 HJAA COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1 625871 BRYSRHJBOJAOPH-UHFFFAOYSA-N 416.506 4.674 0 50 HJAA Cc1nn(C)c(-c2nc3c4c5c(sc4ncn3n2)C[C@H](C(C)(C)C)CC5)c1Cl 2797874 ORNOHAKKEKVCDE-LLVKDONJSA-N 414.966 4.852 0 50 HJAA COc1ccc(-n2ncc([C@H](C)NCc3cc(C)ccc3-n3cccn3)c2C)cc1 11710126 YGPLWTJRKXBFCT-SFHVURJKSA-N 401.514 4.534 0 50 HJAA CC(=O)c1ccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)C2CCCC2)O3)s1 14951895 RMKWHNYJCFAVDY-INIZCTEOSA-N 403.931 4.881 0 50 HJAA Cc1ccc(-c2ccc(C(=O)Nc3cccnc3N3CCOCC3)c(F)c2)cc1C 225552372 DXUDMPODLMAPQS-UHFFFAOYSA-N 405.473 4.593 0 50 HJAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@H]2CC[C@]2(C)[C@@H]3CC[C@@]2(O)[C@@H](C)OC(C)=O)C1 257355767 COXXOOWTEWCQRW-VKUGAEFOSA-N 420.590 4.644 0 50 HJAA CC(C)Oc1ccc(CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@@H]32)cc1 409414227 IOQPCQANVGGJLB-LYPIBBCQSA-N 422.613 4.828 0 50 HJAA biogenic COc1cccc([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3S2)c1O 754336 BWCPGXSVXRCGOT-IBGZPJMESA-N 409.463 4.726 0 50 HJAA Cc1ccc(NC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)cc1C 827094 CQCPMHWCEJPICQ-UHFFFAOYSA-N 400.360 4.877 0 50 HJAA CC(C)N(C(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1)C(C)C 843086 FZTLGGBRYAHMMZ-UHFFFAOYSA-N 422.978 4.565 0 50 HJAA Cc1cc(C)c(C(=O)C[C@@]2(O)C(=O)N(CCc3ccccc3)c3ccccc32)c(C)c1 1149680 WJMKSGXNOCQSNI-MHZLTWQESA-N 413.517 4.662 0 50 HJAA Cc1ccc(OCC(=O)Nc2ccc(I)cc2Cl)c(C)c1 1217573 VRMCTFRPQHAKTM-UHFFFAOYSA-N 415.658 4.579 0 50 HJAA c1ccc(-c2ccc(OCc3nc4c5cnn(-c6ccccc6)c5ncn4n3)cc2)cc1 2804242 OSJZTKFVMDMBNO-UHFFFAOYSA-N 418.460 4.709 0 50 HJAA COc1cc2sc(NC(=S)NC(=O)c3cc4ccccc4o3)nc2cc1Cl 2860633 MQZDXMLMLFLGNV-UHFFFAOYSA-N 417.899 4.831 0 50 HJAA COC(=O)c1ccc(COC(=O)c2cccc(-c3nnc(-c4ccccc4)o3)c2)cc1 2862826 DPZWGXSPZNSXIH-UHFFFAOYSA-N 414.417 4.547 0 50 HJAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(O)c(OC)c1)Nc1ccccc1-2 2918762 SOKGVCXCXKZFRN-IBGZPJMESA-N 410.499 4.648 0 50 HJAA O=C(Nc1ccccc1)OCCN(CCOC(=O)Nc1ccccc1)c1ccccc1 6659273 IMCPKHHZQQWQIG-UHFFFAOYSA-N 419.481 4.990 0 50 HJAA CC(=O)c1ccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)C2=CCCC2)O3)s1 11840400 ZHLTXKPFELEYKR-MRXNPFEDSA-N 401.915 4.801 0 50 HJAA Cc1cccc(-c2cccc(NC(=O)[C@H]3CCCN(Cc4cnn(C)c4C)C3)c2)c1 11934994 GNIWCZHOCZRCIT-QFIPXVFZSA-N 402.542 4.555 0 50 HJAA CN(Cc1cccnc1)C(=O)c1csc2nc(-c3ccc(C(F)(F)F)cc3)cn12 11935727 BHLUOTJDBQEUAY-UHFFFAOYSA-N 416.428 4.749 0 50 HJAA O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)c1ccccc1Br 12138216 UMVIWQZRZQYNGC-UHFFFAOYSA-N 401.304 4.718 0 50 HJAA CC(C)CN1CCC(c2nnc(SCC3CCCCC3)n2C[C@H]2CCCO2)CC1 19742359 LIFBCXDWPOXHJX-OAQYLSRUSA-N 420.667 4.965 0 50 HJAA Cc1ccc(Cl)cc1NC(=O)c1cn(C)nc1C(=O)Nc1cc(Cl)ccc1C 20616741 UUURXCUVFOSRRB-UHFFFAOYSA-N 417.296 4.848 0 50 HJAA COc1ccccc1N1C(=O)[C@@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C1=O 101137098 CIZSTSGGCAXLQN-RRJCBXKSSA-N 409.485 4.938 0 50 HJAA Cc1[nH]c2ccc(Br)cc2c(=O)c1CN1C[C@@]2(C)C[C@H]1CC(C)(C)C2 138935150 UYIXMJFJLXYPIV-VFNWGFHPSA-N 403.364 5.000 0 50 HJAA Cc1csc2c(NCc3cccc(-c4nc(-c5ccncc5)no4)c3)ncnc12 225533852 OMUASVAVLFZOMS-UHFFFAOYSA-N 400.467 4.724 0 50 HJAA CCn1cnc2c(Oc3ccc(-n4c(C)nnc4-c4ccccc4C)cc3)ncnc21 481840530 JSLIBIFVCJTNDG-UHFFFAOYSA-N 411.469 4.503 0 50 HJAA Clc1ccc(Cc2nc(CN=c3[nH]c4ccccc4n4cncc34)cs2)cc1 1875328962 VLHCQNLRIBYRNJ-UHFFFAOYSA-N 405.914 4.617 0 50 HJAA Cc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3)nnc2-c2ccncc2)cc1 907626 DHGPPTFELOSIBZ-UHFFFAOYSA-N 415.522 4.677 0 50 HJAA O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1cccc(O)c1 917998 XSQGXYPMHLWFSQ-UHFFFAOYSA-N 409.389 4.582 0 50 HJAA CC(C)(C)c1cc(C(=O)Cn2c(NCCO)nc3ccccc32)cc(C(C)(C)C)c1O 2901590 XTYRFUQJDWXAMP-UHFFFAOYSA-N 423.557 4.624 0 50 HJAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)/C=C/c2ccco2)CC1 12373327 DCRBOYQEDJTFTL-ZHACJKMWSA-N 410.558 4.698 0 50 HJAA C[C@H](OC(=O)[C@H]1CC=CC[C@H]1C(=O)NCc1ccccc1)C(Cl)=C(Cl)Cl 12380275 JVSIPXAAPBRSQS-CFVMTHIKSA-N 416.732 4.702 0 50 HJAA Cc1nc2cc(OCc3cc(C(=O)N[C@H]4CCc5ccccc54)no3)ccc2s1 12596389 SGALUWWQAYPXJZ-SFHVURJKSA-N 405.479 4.589 0 50 HJAA Cc1ccccc1-n1ncc([C@@H](C)NC(=O)c2c[nH]nc2-c2ccccc2F)c1C 15070879 BMEQNBXOGLQCIA-OAHLLOKOSA-N 403.461 4.509 0 50 HJAA O=C(Nc1ccc(-c2ccco2)cc1)[C@@H]1CCCN(C(=O)c2cc3sccc3[nH]2)C1 20908299 MMODDQLSTZEMDI-MRXNPFEDSA-N 419.506 4.980 0 50 HJAA Oc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc3c(c2)OCCO3)c1 23366641 NIPABUUKGUSDRZ-AREMUKBSSA-N 412.489 4.792 0 50 HJAA CO[C@@H]1CCC[C@@]12CCCN(C(=O)c1cc(-c3cccnc3)nc3ccccc13)C2 1704337801 FIJNDLHTPFLPTH-NOZRDPDXSA-N 401.510 4.718 0 50 HJAA CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)[C@H](CC)c2ccccc2)cc1 987051 OGIQQSCEASIXHW-OAQYLSRUSA-N 402.560 4.630 0 50 HJAA Cc1ccc2cc(S(=O)(=O)Nc3ccc(I)cc3)ccc2c1 1050093 JXDFETOSBAPDSJ-UHFFFAOYSA-N 423.275 4.554 0 50 HJAA CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccccn1 2234023 WXMJZRABTHXQPM-UHFFFAOYSA-N 415.522 4.758 0 50 HJAA C[C@@H]1CCc2c(sc(NC(=O)C(c3ccccc3)c3ccccc3)c2C(N)=O)C1 2736432 UIMRWJAOPHEOGB-OAHLLOKOSA-N 404.535 4.742 0 50 HJAA O=S(=O)(NCCSCc1c(Cl)cccc1Cl)c1ccc(Cl)cc1 2815395 UIBGTFZSIVXWLR-UHFFFAOYSA-N 410.775 4.859 0 50 HJAA Cc1cc(O[C@H](C)C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc(C)c1Cl 2830397 DQYSNPODFVRQNS-MRXNPFEDSA-N 407.341 4.726 0 50 HJAA O=C(NCc1ccccc1)c1cc2cc(Cc3ccccc3Cl)ccc2oc1=O 2875830 LXODGFLVKOESTJ-UHFFFAOYSA-N 403.865 4.967 0 50 HJAA CC(C)[C@@H](C(=O)Nc1cccc(Cl)c1)N1C(=O)c2cccc3cccc(c23)C1=O 4957878 RKAPFARUQSCHKM-FQEVSTJZSA-N 406.869 4.753 0 50 HJAA Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)c1cc(-c2ccccc2O)on1 9597902 UEDUTGXBLDZPEC-UHFFFAOYSA-N 422.872 4.815 0 50 HJAA O=C1N/C(=C/c2ccc(OCc3ccccc3F)cc2)C(=O)N1Cc1ccccc1F 9846155 SPZNKVHMPCTPRF-LPYMAVHISA-N 420.415 4.637 0 50 HJAA COc1cc(CN[C@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)cc2c1OCO2 12112008 MVHOHFPECNAJBB-IBGZPJMESA-N 423.488 4.552 0 50 HJAA O=C(c1cccc(C(F)(F)F)c1)[C@H]1CCCN(Cc2cccn2-c2ccccn2)C1 12199395 QVUVLAQDTAVPNA-SFHVURJKSA-N 413.443 4.986 0 50 HJAA O=C(NCC[C@H]1CCCCO1)c1csc2nc(-c3cccc(C(F)(F)F)c3)cn12 12316176 ZCOYGFKOWFUNIP-OAHLLOKOSA-N 423.460 4.771 0 50 HJAA COc1ccc(C[C@@]2(CCC(=O)NC3CCCCCC3)CCC(=O)N2)c2ccccc12 14888454 QDVSCSNANCZNCE-AREMUKBSSA-N 422.569 4.659 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3C)cc2CNCC[C@H]2CCCN2C)cc1F 19301057 XWPINEBSCGDCQZ-OAQYLSRUSA-N 422.548 4.569 0 50 HJAA Cc1nn(Cc2ccc(Cl)cc2)c2nc(-c3cnn(C)c3)cc(C(F)(F)F)c12 20605255 WPAKDCNIHUBFFJ-UHFFFAOYSA-N 405.811 4.861 0 50 HJAA Cc1cc([C@@H]2CCCN2C(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)no1 21718888 MNCULPUWOKVWPS-SFHVURJKSA-N 423.423 4.608 0 50 HJAA CCN1CCN(Cc2cc3ccc(SC)cc3nc2-c2cccc(OC)c2)CC1 72439855 ZQZZOYWVAKRTNN-UHFFFAOYSA-N 407.583 4.770 0 50 HJAA COC(=O)c1nc([C@@H](CC(C)C)NC(=O)OC(C)(C)C)n(Cc2ccccc2)c1C 218916926 XKXSESSJGJKKMN-GOSISDBHSA-N 415.534 4.638 0 50 HJAA O=C(Nc1ccccn1)c1cccc(NC(=O)c2c3c(nc4ccccc24)CCC3)c1 253424874 QKLGTIXQCMPNJD-UHFFFAOYSA-N 408.461 4.623 0 50 HJAA CCOc1cc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)c(OCC)cc1C 1875322842 KFOXXXCYBHKZGG-UHFFFAOYSA-N 404.315 4.900 0 50 HJAA CCCOc1ccc2[nH]cc(CCNC(=O)COc3ccc4c(c3)CCCC4)c2c1 1875343165 SEBXYLVSNAZQHB-UHFFFAOYSA-N 406.526 4.573 0 50 HJAA Fc1cccc(-c2nnc([C@@H]3CC34CCN(c3ncnc5ccc(F)cc35)CC4)o2)c1 2325726477 IWRBYFDQZYZLMA-SFHVURJKSA-N 419.435 4.732 0 50 HJAA COc1ccccc1-c1ccc(C(=O)N2CCC[C@]3(CCc4cnc(C)nc43)C2)cc1 2356154960 QZLYSBWOACQBKQ-SANMLTNESA-N 413.521 4.581 0 50 HJAA O=C(Nc1ccc(-c2noc(COc3ccccc3Cl)n2)cc1)c1ccccn1 1113473 KDEKKYCFNSWBCA-UHFFFAOYSA-N 406.829 4.616 0 50 HJAA Cc1cccc(N[C@@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)c1 1170760 AGPCCCMPXTUUBQ-NRFANRHFSA-N 400.931 4.780 0 50 HJAA C[C@H](OC(=O)CCCC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1 2071957 BVAKJYFYDDSBOD-ZDUSSCGKSA-N 408.281 4.917 0 50 HJAA O=C(COc1ccc(Cl)cc1Cl)Nc1ccccc1C(=O)NCc1ccco1 2235035 DXFSWNAHTCJKPF-UHFFFAOYSA-N 419.264 4.534 0 50 HJAA CCOC(=O)c1[nH]c2c(c1Cc1ccccc1OC)C(=O)C[C@H](c1cccs1)C2 4911830 YELOOSDMDJKXNK-OAHLLOKOSA-N 409.507 4.765 0 50 HJAA CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1nc3ccc(Br)cc3s1)CC2=O 6239766 UIENINQDAPALPQ-MSOLQXFVSA-N 407.333 4.783 0 50 HJAA O=C(c1cccc2ccccc12)[C@H]1CCCN(C(=O)CCn2cnc3ccccc32)C1 11668099 SDKZRJDWCDCRCI-FQEVSTJZSA-N 411.505 4.701 0 50 HJAA CN(C(=O)c1csc(Cc2ccccc2)n1)[C@@H]1CCCN(CCc2ccccc2)C1 12300358 XZNNXAOVIBNUDG-JOCHJYFZSA-N 419.594 4.513 0 50 HJAA Cc1oc(-c2cccs2)nc1CN1CCC[C@](CO)(Cc2ccc(F)cc2)C1 12373806 CMBFXWCRCCSCMT-QFIPXVFZSA-N 400.519 4.668 0 50 HJAA COc1ccccc1CCC(=O)N1CCC[C@H](C(=O)c2cccc3ccccc23)C1 12711083 DYNFBKNRFSNWNN-NRFANRHFSA-N 401.506 4.903 0 50 HJAA COC[C@H]1CCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)C1 14981446 JRLGAPDENYJNGM-FQEVSTJZSA-N 401.510 4.813 0 50 HJAA COc1ccc(CCN2CCC(CN(C)Cc3ccc4ccccc4n3)CC2)cc1 15066300 WSDKHYSWDWJHLE-UHFFFAOYSA-N 403.570 4.630 0 50 HJAA Cc1[nH]c2ccccc2c1C(=O)CN1CCS[C@@H]1C(=O)c1c(C)[nH]c2ccccc12 40186658 KRVYUIMHXGREAN-XMMPIXPASA-N 417.534 4.707 0 50 HJAA Cc1cc(C)cc(NC(=O)COC(=O)c2cc(-c3ccncc3)nc3ccccc23)c1 141808078 HOJFODRPKGOIHG-UHFFFAOYSA-N 411.461 4.709 0 50 HJAA O=C(Nc1ccccc1)OC[C@]12CO[C@@H](c3ccccc3)N1[C@@H](c1ccccc1)OC2 239174407 PYYKMQXZDSPOMH-FVRPBGSPSA-N 416.477 4.734 0 50 HJAA CCCC[C@H](CC)[C@@H]1[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]2ON1c1ccccc1 245311318 NJBXYNKCLWDUAR-IITNATTFSA-N 406.526 4.890 0 50 HJAA CC(=O)O/C(C)=C1\CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C 257347484 IYHMGYUYUFEWDP-UIBLQJNNSA-N 416.558 4.977 0 50 HJAA O=C(CCC1CCN(C(=O)[C@H]2C[C@H]3C=C[C@@H]2C3)CC1)Nc1ccc(F)c(Cl)c1 1565529102 QXVXJSRWNZGHQO-JZXOWHBKSA-N 404.913 4.649 0 50 HJAA CCN(Cc1ccccc1)c1ccc(-c2nc(CCO)nn2-c2cccc(C)c2)cc1 1875348699 ZIWZVXKBYFOMER-UHFFFAOYSA-N 412.537 4.804 0 50 HJAA c1ccc(CN2CCOC3(CCC(N[C@@H]4C[C@H]5c6ccccc6CC[C@@H]45)CC3)C2)cc1 2325880064 SSOWTMLKYAKXOH-GQSLVVLUSA-N 416.609 4.908 0 50 HJAA COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2C)cc1 882050 SQWLAAFLBVGPRR-UHFFFAOYSA-N 417.490 4.939 0 50 HJAA CCc1cccc(CC)c1NC(=O)c1cc2cc(Br)ccc2oc1=O 1056605 NHZPNVWEXDREIE-UHFFFAOYSA-N 400.272 4.933 0 50 HJAA CCc1ccc(-n2nc3ccc(NC(=O)c4cc(Cl)ccc4OC)cc3n2)cc1 1167008 WWUFOUKCWFKEPZ-UHFFFAOYSA-N 406.873 4.897 0 50 HJAA CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1OC 2821317 CGQWNFFOOWFGHP-UHFFFAOYSA-N 419.934 4.604 0 50 HJAA CCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1ccccc1OC(F)F 6711164 HOQJLEFMADRCLC-UHFFFAOYSA-N 418.469 4.606 0 50 HJAA CCN(C[C@H]1CCCN(CCc2cccc(F)c2)C1)C(=O)CCc1ccc(F)cc1 11840099 DQFWNALALDRNAS-QFIPXVFZSA-N 414.540 4.701 0 50 HJAA Cc1csc(SCC(=O)N2CCC[C@H](c3[nH]ncc3-c3ccccc3C)C2)n1 12151521 ZKCHFRSVLCQWLM-INIZCTEOSA-N 412.584 4.648 0 50 HJAA Cc1ccc(-n2cccn2)c(CN[C@@H]2CCCc3c2cnn3-c2cc(F)cc(F)c2)c1 12303735 PAXBGHBOEAMSPH-JOCHJYFZSA-N 419.479 4.812 0 50 HJAA C[C@H](NC(=O)c1ccc(N2CCC(NCc3ccco3)CC2)cc1)c1ccccc1 12509959 YWTCMMFWABWCEN-IBGZPJMESA-N 403.526 4.529 0 50 HJAA CC(C)(CO)CN1CCC(C(=O)Nc2cccc(-c3cccc(Cl)c3)c2)CC1 12711657 REBNDZRZLOCQFV-UHFFFAOYSA-N 400.950 4.676 0 50 HJAA COc1ccccc1/C=C/CN1CCC2(CC1)C[C@@H]2C(=O)NCCC1=CCCCC1 14878706 DOUNEJFTWZKGRD-GULCCPCXSA-N 408.586 4.817 0 50 HJAA COc1ccc(OC)c(CN2CCC[C@H](c3[nH]ncc3-c3ccc(F)c(F)c3)C2)c1 20119606 TZMGSGBCNUYBRS-INIZCTEOSA-N 413.468 4.752 0 50 HJAA CC(C)(C)OC(=O)N1CCC([C@@H](CO)n2c(-c3ccccc3)nc3ccccc32)CC1 147246422 APLUSNCKVSWRLA-JOCHJYFZSA-N 421.541 4.884 0 50 HJAA CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)O[C@@H](C)c1nc2cc(Cl)ccc2[nH]1 170625409 CSPYWYYLEDDBQA-RNODOKPDSA-N 409.873 4.785 0 50 HJAA CCc1nc(C(=O)N[C@@H]2CC[C@@H]3CCC[C@H]3C2)nn1-c1c(Cl)cccc1Cl 1353524052 WYNIKCRMEFAZDX-MELADBBJSA-N 407.345 4.835 0 50 HJAA Cc1cc(C)c2c(N)c(-c3nc(-c4ccc(Br)cc4)no3)sc2n1 1775938158 TYUJUFLJCXIRED-UHFFFAOYSA-N 401.289 4.975 0 50 HJAA C[C@H](C(=O)NC1(Cc2c(F)cccc2F)CCCCC1)N1CCc2ccccc2C1 2325828630 MUXFNBVCNNPRMJ-GOSISDBHSA-N 412.524 4.773 0 50 HJAA CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)COc3ccccc3C)c2C(N)=O)C1 679976 BZAWPRBZXXEEHL-HNNXBMFYSA-N 414.571 4.714 0 50 HJAA O=S(=O)(c1ccccc1)N(Cc1ccc(Br)cc1)c1ccccc1 1111502 YZLVVJKMIONCLB-UHFFFAOYSA-N 402.313 4.845 0 50 HJAA CCOc1cc(CN2CCC3(CC2)C[C@@H]3C(=O)Nc2cc(C)cc(C)c2)ccc1O 11909215 ZJFUOWBDGZRAMN-OAQYLSRUSA-N 408.542 4.649 0 50 HJAA O=C(c1cccc(OC2CCN(Cc3cc4ccccc4o3)CC2)c1)N1CCCC1 14951048 UABQWBCBCUBPQD-UHFFFAOYSA-N 404.510 4.712 0 50 HJAA CC[C@H](NC(=O)C1CCN(c2nc(C)c3cc(C)ccc3n2)CC1)c1cccs1 14961296 KUESTRMOJCNIPA-IBGZPJMESA-N 408.571 4.792 0 50 HJAA COc1cccc(-n2c(CN(C)C[C@H]3CC=CCC3)nnc2SCC(C)C)c1 14990157 JNSWCLONXWMBDA-SFHVURJKSA-N 400.592 4.812 0 50 HJAA Cc1ccc(NC(=O)c2c(NC(=O)C[C@@H](C)CC(=O)O)sc3c2CCCC3)cc1 17090005 HJBOULQXTXZTEH-CQSZACIVSA-N 414.527 4.627 0 50 HJAA CCNC(=O)/C(=C/c1ccc(-c2cccc(Cl)c2)o1)NC(=O)c1ccc(OC)cc1 19834327 JAOKVKHZJNISDI-ZHZULCJRSA-N 424.884 4.516 0 50 HJAA Cc1cc(N2CCN(Cc3ccccc3)CC2)n2ncc(-c3ccc(Cl)cc3)c2n1 54284492 GHRDNNZFFRKSQS-UHFFFAOYSA-N 417.944 4.680 0 50 HJAA COCCN(Cc1ccc(Cl)s1)CC1CCN(Cc2ccccc2OC)CC1 55153525 VIFCFYKEJBLJOF-UHFFFAOYSA-N 423.022 4.771 0 50 HJAA CC(=O)Nc1ccc(CN2CC[C@]3(CCCN(CCCc4ccccc4)C3)C2)cc1 55253195 IKYPYGRYUBGLRO-SANMLTNESA-N 405.586 4.566 0 50 HJAA CCn1cc(CN(Cc2cccnc2)CC2CCN(Cc3ccccc3C)CC2)cn1 55271184 FJZLWUMDWKAMGN-UHFFFAOYSA-N 417.601 4.521 0 50 HJAA Cc1cccc(CN2CCOc3ccc([C@H](O)c4c(F)cccc4Cl)cc3C2)n1 67648962 GLKKUVGCIPDDIB-QHCPKHFHSA-N 412.892 4.659 0 50 HJAA Cc1cc(NC(=O)c2[nH]c3ccc(Cl)cc3c2Cl)ccc1N1C(=O)CCC1=O 170626269 CSENLVJWKLIAEL-UHFFFAOYSA-N 416.264 4.689 0 50 HJAA COc1ccccc1-c1cccc(C(=O)N(Cc2ccccn2)C[C@H]2CCCO2)c1 952978522 MCPOMLKDVHLWPT-JOCHJYFZSA-N 402.494 4.579 0 50 HJAA CC[C@H](CNCc1ccc(OCc2cccnc2)cc1)N1CCc2ccccc2C1 1875253812 HGMAIPJXUDKOTM-RUZDIDTESA-N 401.554 4.587 0 50 HJAA Cc1ccccc1OCCCNC(=O)/C=C/c1ccc(OCc2cccnc2)cc1 2325720898 RCLMEOOTUXKSLZ-SDNWHVSQSA-N 402.494 4.568 0 50 HJAA FC(F)(F)c1cccc(N2CCN(C3CCN(CCc4ccccc4)CC3)CC2)c1 757726 JMBYDPFSYVJLHH-UHFFFAOYSA-N 417.519 4.535 0 50 HJAA CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(C(=O)Nc3nccs3)cc2)cc1 890997 SKOBUCLDFKGXSZ-OAHLLOKOSA-N 409.511 4.926 0 50 HJAA Cc1cc(OCC(=O)c2ccc(N3CCCC3)cc2)c2c3c(c(=O)oc2c1)CCCC3 2854660 UFOXOAGPDYHYQW-UHFFFAOYSA-N 417.505 4.842 0 50 HJAA O=S(=O)(Nc1ccc2oc3c(c2c1)CCCC3)c1ccc(Br)cc1 4134547 QULPADIROZLMFM-UHFFFAOYSA-N 406.301 4.875 0 50 HJAA CC(C)(C)[C@H]1CCc2c(sc3nc(-c4cc5ccccc5oc4=O)[nH]c(=O)c23)C1 6748592 QHLBPEPBHMMUAC-ZDUSSCGKSA-N 406.507 4.909 0 50 HJAA CCOc1ccccc1NC(=O)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 20190238 GDMZGDDTMGQBRZ-UHFFFAOYSA-N 408.329 4.742 0 50 HJAA Cc1nn(CC(=O)N[C@H](C)c2ccccc2)c2nc(C3CC3)cc(C(F)(F)F)c12 20602444 WINVLRMNTBEJAL-GFCCVEGCSA-N 402.420 4.513 0 50 HJAA Cc1nn(C)c(C)c1/C=C1\C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1O 118921904 IFDSJTUAVYQLDO-CSDZCTJNSA-N 412.618 4.795 0 50 HJAA COCCc1cc(Br)cc(Br)c1NC(=O)CCC(C)C 170607571 SHTZZQZJNZMDLZ-UHFFFAOYSA-N 407.146 4.775 0 50 HJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@@H](c3cccc(O)c3)C2=C1O 888089903 ORVVXPLFXGNLOO-JOCHJYFZSA-N 415.493 4.853 0 50 HJAA O=C(CC1(N2Cc3ccccc3C2=O)CCCCC1)Nc1ccc2c(c1)OCCCO2 1772500557 HZRXRTUNQDXLDP-UHFFFAOYSA-N 420.509 4.535 0 50 HJAA C[C@H]1C[C@H](c2ccsc2)CN1C(=O)c1c[nH]cc1-c1cnn(-c2ccccc2)c1 1875260205 RHQLUEOBBGWTMG-WMZOPIPTSA-N 402.523 4.947 0 50 HJAA Cc1ccccc1-c1nnsc1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822654 HDJYUVVDARGFLM-UHFFFAOYSA-N 413.930 4.851 0 50 HJAA COC(=O)c1c(NC(=O)COc2ccccc2)sc(C)c1-c1ccc(OC)cc1 668955 COUKBLVPBDFJCT-UHFFFAOYSA-N 411.479 4.536 0 50 HJAA O=C(Nc1c(C(=O)Nc2ccccc2)cnn1-c1ccccc1)c1cccc(F)c1 752788 WIONFLWZINMTTK-UHFFFAOYSA-N 400.413 4.516 0 50 HJAA O=C(O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)Nc1ccc(Cl)cc1 754800 PODMPRCLQNOLFB-UJKMTWAASA-N 403.865 4.887 0 50 HJAA O=C1c2ccc(Br)cc2C(=O)N1C1c2ccccc2Oc2ccccc21 851645 DJFQKYCYPKOAOY-UHFFFAOYSA-N 406.235 4.940 0 50 HJAA COC(=O)c1ccc(Cn2cnc3sc(C)c(-c4ccc(Cl)cc4)c3c2=O)cc1 959708 GNYKRFNZFQWYTF-UHFFFAOYSA-N 424.909 4.922 0 50 HJAA Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(OCc4ccccc4)cc3)CC2=O)cc1 1049099 YGMUKUSAVXVWCV-FQEVSTJZSA-N 400.478 4.566 0 50 HJAA COc1ccc(NC(=S)Nc2cc(C)n(Cc3ccc(Cl)cc3)n2)cc1OC 2853231 MYZMGGZOSQOOPI-UHFFFAOYSA-N 416.934 4.719 0 50 HJAA O=C1[C@@H](Oc2ccc(Cl)cc2)[C@H](c2cccs2)N1Cc1ccc2c(c1)OCO2 4686751 NSQOITFIJWAZQN-PMACEKPBSA-N 413.882 4.661 0 50 HJAA CC[C@H]1CCc2c(sc(NC(=O)c3ccnn3C)c2C(=O)Nc2cccc(C)c2)C1 6489711 VNBUWHCHWBTXGT-HNNXBMFYSA-N 422.554 4.810 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN(C)CC2CCOCC2)cc1F 12439095 QWNPBLNNWWVQQC-UHFFFAOYSA-N 423.532 4.854 0 50 HJAA CCOC(=O)[C@]1(C/C=C/c2ccccc2)CCCN(C(=O)c2cccnc2SC)C1 12586604 AJRQRFYMUXECEY-KGUVVTLUSA-N 424.566 4.693 0 50 HJAA Cc1cccc(-c2cccc(NC(=O)[C@H]3CCCN(CCCn4cccn4)C3)c2)c1 14955512 ZTYBMBLYAWHWJB-QHCPKHFHSA-N 402.542 4.599 0 50 HJAA Clc1ccccc1CN1CCC[C@H](c2ccnc(SCCN3CCCC3)n2)C1 14964619 IGSGFEBYWLCMSD-IBGZPJMESA-N 417.022 4.698 0 50 HJAA COc1cc(-c2ccc(C)cc2)cc2c1OCCN(C(=O)[C@H]1CCOC(C)(C)C1)C2 15005828 KMRKFQFYRXVPIE-IBGZPJMESA-N 409.526 4.597 0 50 HJAA Cc1ccc(N2C(=O)[C@H]3[C@@H](c4cccc(Cl)c4)N(c4ccccc4)O[C@H]3C2=O)cc1 229990504 WNDKNSZFOUQZQR-BHDDXSALSA-N 418.880 4.700 0 50 HJAA O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@H]2C(=O)N1c1cccc2ccccc12 239339223 LWGQZJYYCUEDKM-UBFVSLLYSA-N 420.468 4.891 0 50 HJAA CC[C@@H](C)C(=O)Nc1cccc(C(=O)N(C)Cc2ccc(OC)c3ncccc23)c1 822559315 BIOJODKKHXZULY-MRXNPFEDSA-N 405.498 4.500 0 50 HJAA CC(C)(C(=O)OCc1cncc(F)c1)[C@H](O)c1cccc(OCc2ccccc2)c1 2325726200 SEGDUAJFYBYRJV-JOCHJYFZSA-N 409.457 4.603 0 50 HJAA O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1cccc(NC(=O)c2ccco2)c1 820924 OBTVCUJRZYOICN-UHFFFAOYSA-N 415.405 4.630 0 50 HJAA O=C(NC(=S)Nc1ccc(N2CCCCC2)cc1)c1cccc(Br)c1 1170294 FHYSRMPYYJUYKN-UHFFFAOYSA-N 418.360 4.566 0 50 HJAA CCOC(=O)C1=C(CSc2ccc(C)cc2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 1425261 QSKSMTNSLKOVEW-LJQANCHMSA-N 416.930 4.612 0 50 HJAA CCOc1cc(CNC2CCCC2)c(Cl)cc1OCC(=O)Nc1ccccc1 5027787 HLMKSXCGJKOLKZ-UHFFFAOYSA-N 402.922 4.788 0 50 HJAA Cn1ncc(Cl)c1[C@H]1CCCCCN1C(=O)c1cc(-c2ccccc2F)no1 12119589 SMHFPPMOOQJQBB-QGZVFWFLSA-N 402.857 4.625 0 50 HJAA Fc1cc(F)cc(-n2ncc3c2CCC[C@H]3NCc2ccc(-n3cccn3)cc2)c1 12193982 GHFGSCOZQCYEQT-JOCHJYFZSA-N 405.452 4.503 0 50 HJAA COc1cc(-c2cccc(OC)c2OC)cc2c1OCCN(Cc1cccc(F)c1)C2 15069067 BIUZUHWVKBBBJW-UHFFFAOYSA-N 423.484 4.913 0 50 HJAA CN(c1ccc(C(=O)Nc2ccccc2F)cc1)S(=O)(=O)c1ccc(Cl)cc1 16188735 JKOPPBLGOHAUKN-UHFFFAOYSA-N 418.877 4.557 0 50 HJAA CN(Cc1ccc2ncccc2c1)Cc1nnc(SCc2ccccc2Cl)n1C 55243799 JXGCXVQBBWYCIA-UHFFFAOYSA-N 423.973 4.941 0 50 HJAA Cc1cc(N2CC[C@@]3(CCCN(Cc4ccc(F)cc4)C3=O)C2)nc2ccccc12 72463723 CORTZHUEIWAUQB-VWLOTQADSA-N 403.501 4.701 0 50 HJAA Cc1ccc(OCc2occc2C(=O)N2CCCC[C@H]2CCn2ccnc2C)cc1 952986357 ZLXUAWZUAWQSKF-FQEVSTJZSA-N 407.514 4.757 0 50 HJAA CC(CNC(=O)N1CCC[C@@H]2[C@H]1[C@@H]2C(F)(F)F)(c1ccccc1)c1ccccc1 1875259064 SYIZICVAWQXHNJ-ZCNNSNEGSA-N 402.460 4.975 0 50 HJAA Cc1ccc(-n2c(=O)c3c4c(sc3n3c(S)nnc23)C[C@H](C(C)(C)C)CC4)cc1 2293785 HULKOQKPRZORPD-CYBMUJFWSA-N 424.595 4.843 0 50 HJAA CCCC(=O)Nc1cccc(C(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)c1 2865269 MQAUJOZODQBIQC-UHFFFAOYSA-N 414.527 4.795 0 50 HJAA Cn1c(CN2CCC[C@@H](C(=O)Nc3ccc(-c4ccco4)cc3)C2)nc2ccccc21 11663404 BPKSMEAPZCFOLV-LJQANCHMSA-N 414.509 4.684 0 50 HJAA COc1cc([C@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)ccc1OC(C)=O 12380028 NNUQPAZCUWYCPT-PXDATVDWSA-N 414.461 4.863 0 50 HJAA CCN(Cc1ccccc1)C(=O)c1sc2ncnc(NCc3ccccn3)c2c1C 12452542 WIHDZNIYFNQOAN-UHFFFAOYSA-N 417.538 4.669 0 50 HJAA Cc1ccccc1SC1CCN(C(=O)c2cn(CCCc3ccccc3)nn2)CC1 12458745 QNZYTAFLVJFDLQ-UHFFFAOYSA-N 420.582 4.616 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN(C)Cc2ccon2)cc1F 12578776 UFEDPTLTDDJOMS-UHFFFAOYSA-N 406.461 4.615 0 50 HJAA COc1ccc2cc(C(=O)[C@@H]3CCCN(Cc4ccc(NC(C)=O)cc4)C3)ccc2c1 12579551 LOGCHIWVYLDAHT-HSZRJFAPSA-N 416.521 4.902 0 50 HJAA C[C@@H](NC(=O)CCc1nnc(CCc2c[nH]c3ccccc23)o1)c1ccccc1Cl 12712635 KTUVUPYYUGZWSX-OAHLLOKOSA-N 422.916 4.800 0 50 HJAA Cc1ccc(-c2nc3cc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)ccc3[nH]2)cc1 13652037 SISCTNULNFGYKU-UHFFFAOYSA-N 422.536 4.833 0 50 HJAA CCCCNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(Cc2ccccc2)C1 14743402 JTMSMPYPUCZZBP-WIOPSUGQSA-N 420.597 4.609 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3F)cc2CN(C)[C@@H](C)c2ccon2)cc1 14976911 QEWGWHQALATUTH-INIZCTEOSA-N 406.461 4.868 0 50 HJAA O=C(CN1CCN(Cc2ccccc2)CC1)c1ccc(Sc2ccccc2)cc1 22574674 WOFKBWXLZYDXDH-UHFFFAOYSA-N 402.563 4.838 0 50 HJAA CC(C)(C)c1ccc(/C=C/C(=O)Oc2ccc(/C=C3/SC(=N)NC3=O)cc2)cc1 33630545 QOIFDBXJJMGWRX-MZZBYLLYSA-N 406.507 4.742 0 50 HJAA COc1ccc([C@H]2CCCCCN2C(=O)Cc2ccn(-c3ccc(F)cc3)n2)cc1 170640116 SIGXWLIMRSFKON-HSZRJFAPSA-N 407.489 4.706 0 50 HJAA O=S(=O)(Nc1nc2ccccc2nc1NCc1ccc(Cl)cc1)c1ccccc1 1158281 BKXIVJDOKGCBJF-UHFFFAOYSA-N 424.913 4.696 0 50 HJAA COc1ccc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc1OCc1ccccc1F 1193146 RYOJGIRNRGVFTQ-NDENLUEZSA-N 421.399 4.897 0 50 HJAA COc1ccc(OC)c(NC2CCN(Cc3ccc(Br)cc3)CC2)c1 4749410 SRESQFCSUJUCOF-UHFFFAOYSA-N 405.336 4.543 0 50 HJAA O=C(NCc1ccccc1C(F)(F)F)[C@@H]1CC12CCN(C[C@@H]1CC=CCC1)CC2 11908945 WBGUEYUFNMZGOH-XLIONFOSSA-N 406.492 4.780 0 50 HJAA COc1cc(Cl)c(CN2CCOc3ccc([C@H](O)CC(C)C)cc3C2)cc1OC 12041944 REIMARVMXIKERZ-HXUWFJFHSA-N 419.949 4.831 0 50 HJAA Cc1c(C(=O)N(C)[C@H](C)c2cccs2)sc2ncnc(NCc3ccccn3)c12 12217262 OKSWYSVONHQLKM-CQSZACIVSA-N 423.567 4.902 0 50 HJAA OC1(Cc2cc(-c3ccccc3)no2)CCN(Cc2ccc([C@@H]3CCCCO3)o2)CC1 14978424 IYRLTOAVQPMZSQ-QHCPKHFHSA-N 422.525 4.746 0 50 HJAA Cc1ccsc1C(=O)NCCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1 19835435 GQQZWCSIPKOAAM-OAQYLSRUSA-N 410.514 4.561 0 50 HJAA CCOC(=O)c1cc(C(C)C)sc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@H]1C2=C(C)C 169619999 KMGHPDNJIREZLH-UHIXZJCNSA-N 419.543 4.680 0 50 HJAA CC(C)Cn1nc(C(=O)O[C@@H](C)c2nc3cc(Cl)ccc3[nH]2)c2ccccc2c1=O 170625402 FWXBMMBPUDGZQP-ZDUSSCGKSA-N 424.888 4.500 0 50 HJAA CN1CCC2(CC1)C[C@H](NC(=O)c1csc(-c3ccccc3)n1)c1ccccc1O2 302630563 BSTTXNJPLCOACA-IBGZPJMESA-N 419.550 4.528 0 50 HJAA CCOc1ccc(/C=C2\SC(=O)N(CNc3cc(F)ccc3C)C2=O)cc1OC 334163545 WMMBMHQJPCBIGZ-GRSHGNNSSA-N 416.474 4.647 0 50 HJAA O=C(O)c1cc2cc(NC(=O)[C@H]3C[C@H]3c3ccccc3OC(F)(F)F)ccc2o1 440004909 QSYVXSWSENQTDY-KBPBESRZSA-N 405.328 4.772 0 50 HJAA Cc1ccoc1C(=O)NCC1CCN(Cc2ccc([C@@H]3CCCCO3)s2)CC1 885938865 CRGBNYAPDWOZJI-IBGZPJMESA-N 402.560 4.533 0 50 HJAA CCOc1ccc(-n2nc(C3CCC(C)CC3)nc2-c2cc([C@@H]3CCOC3)[nH]n2)cc1 1875348304 MSUDUEXRGFHGOP-DAWZGUTISA-N 421.545 4.854 0 50 HJAA Clc1ccccc1-c1nc(-c2cccc(Cn3ccnc3)c2)n([C@H]2CCCOC2)n1 1875349487 ZFLCHTSHOUBJOK-IBGZPJMESA-N 419.916 4.862 0 50 HJAA COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3)n2-c2ccccc2)cc1 711121 DWAVCQOTBUSJBD-UHFFFAOYSA-N 416.506 4.674 0 50 HJAA Cc1ccc2c(c1)[C@](C)(c1ccccc1)CC(C)(C)N2C(=O)CSc1nncn1C 856726 OLIDMKUEVZBBNP-DEOSSOPVSA-N 420.582 4.737 0 50 HJAA O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=S)N1c1ccccc1 1130750 LXOZEAWFTNVFPH-FYYLOGMGSA-N 409.514 4.816 0 50 HJAA biogenic,in-vitro CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)N(C)C1=S 1139037 NPDUQFXZTSSKGP-WQRHYEAKSA-N 421.349 4.992 0 50 HJAA Cc1cc(C)c(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)c(C)c1 1145780 PZYAUDYGRQNBOH-UHFFFAOYSA-N 422.550 4.830 0 50 HJAA Cc1ccc(OCC(=O)NC(=S)Nc2cc(C(C)(C)C)ccc2O)c(Cl)c1 1180595 IEDBSXUQRDFVGJ-UHFFFAOYSA-N 406.935 4.544 0 50 HJAA COc1cc(C(=O)N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc(OC)c1OC 1191186 YTPVLLOBCQQBHT-NRFANRHFSA-N 416.477 4.704 0 50 HJAA CCOC(=O)C1=C(CSc2ccc(C)cc2)NC(=O)N[C@@H]1c1cc(C)ccc1C 1421925 QNAPTQJVQWCIPV-OAQYLSRUSA-N 410.539 4.575 0 50 HJAA O=C(CCS(=O)(=O)Cc1ccccc1)Nc1ccccc1Sc1ccccc1 2877010 LBVSGXKIMGETQL-UHFFFAOYSA-N 411.548 4.781 0 50 HJAA COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 2884227 WMNXNNDIFODZIH-UHFFFAOYSA-N 416.506 4.674 0 50 HJAA CCOC(=O)/C=C(\C)N1N=C2c3ccc(OC)cc3CC[C@@H]2[C@H]1c1cccc(F)c1 4205928 XKNITNZFPVZCAL-MRVAOUDQSA-N 408.473 4.625 0 50 HJAA C[C@@H]1S[C@]2(C(=O)Nc3ccccc32)N(c2ccc(Oc3ccccc3)cc2)C1=O 4619978 UHUUJICAINTWHD-NPMXOYFQSA-N 402.475 4.752 0 50 HJAA CCc1ccc([C@@]2(O)C[N+]3=C(CCCCC3)N2c2ccc(Br)cc2)cc1 5667527 FCDPJQYDZCQDAN-QFIPXVFZSA-N 414.367 4.662 0 50 HJAA COc1ccc(NC(=O)CCC2CCN(Cc3cc(C)c(C)o3)CC2)c(OC)c1 11817046 IJIWUEXOASPKKC-UHFFFAOYSA-N 400.519 4.545 0 50 HJAA O=C(Cc1ccc(F)cc1)N1CCC(n2c(C3CCC3)nc3cc(F)ccc32)CC1 11911997 IVEYCGCWPXIUDE-UHFFFAOYSA-N 409.480 4.988 0 50 HJAA O=C(CC[C@@H]1CCCN(Cc2cccn2-c2nccs2)C1)Nc1ccccc1F 11953900 XHWGRJZHRIZPRI-KRWDZBQOSA-N 412.534 4.704 0 50 HJAA COc1ccc(Cl)cc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc2ccccc12 15746385 CTXICTMMBBDAIY-OAQYLSRUSA-N 421.884 4.768 0 50 HJAA O=C(c1nc2ccccn2c1CN[C@@H](Cc1ccccc1)c1ccccc1)N1CCCC1 19770601 NWHZCJBVQQAABW-QHCPKHFHSA-N 424.548 4.644 0 50 HJAA CCCC1([C@H](O)CCC[C@H]2[C@@H](O)CC(=O)[C@H]2CCCCCCC(=O)OC)CCC1 27639817 HOESNYASPMLJNB-YUVXSKOASA-N 410.595 4.568 0 50 HJAA in-vitro CC(C)CC(=O)[C@H]1CCCN(C(=O)c2ccc(-c3cccc4cnccc34)nc2)C1 71762989 OKHLYYTZPSDYQO-FQEVSTJZSA-N 401.510 4.764 0 50 HJAA COc1ccccc1-c1nnc(SCCC[C@@H](C)O)n1-c1ccc(Cl)cc1 170613001 VENHVNSTYCFFFE-CQSZACIVSA-N 403.935 4.849 0 50 HJAA CCCCCN(Cc1ccc(F)cc1)CN1C(=O)NC2(C1=O)[C@H](C)CCC[C@H]2C 252457383 DNTUVPFPJQMNAZ-QZTJIDSGSA-N 403.542 4.522 0 50 HJAA Cc1noc(C)c1CNC(=O)c1nc(-n2cccc2)sc1-c1ccc(Cl)cc1 952964048 PQBRFFQTQRIGLK-UHFFFAOYSA-N 412.902 4.789 0 50 HJAA C[C@@H]1N=C(c2ccc(I)cc2)[C@@H]2[C@@H](c3ccc(Cl)cc3)[N@]12 1857525232 DACVTGNUCKIYJC-QBALOABISA-N 408.670 4.519 0 50 HJAA O=C(NCc1ccccc1-c1ccncc1)NC[C@H](O)c1c(Cl)cccc1Cl 1875260083 QPKUPAVEUPCAKH-IBGZPJMESA-N 416.308 4.588 0 50 HJAA CCOc1cc(N2CCOC(C)(C)C2)ccc1NCc1cnc(-c2cccnc2)s1 1875264331 CNDIVYGGJMFXQY-UHFFFAOYSA-N 424.570 4.831 0 50 HJAA COc1ccc([C@@H]2C3=C(Nc4ncnn42)c2ccccc2O[C@H]3c2ccccc2)cc1 631204 GLOLAXUGTAMTBZ-RPWUZVMVSA-N 408.461 4.847 0 50 HJAA COc1cc(C(=O)N2CCn3c4c(c5cc(C)ccc53)CCC[C@H]42)cc(OC)c1OC 754190 PDNCPHXOZQZUPA-HXUWFJFHSA-N 420.509 4.509 0 50 HJAA O=C(Cc1ccccc1)NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1 1180130 VOAQUNUCMXTYOA-UHFFFAOYSA-N 405.454 4.690 0 50 HJAA Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4cccs4)cs3)cc2)no1 1895747 JEICDTPVPQPXDS-UHFFFAOYSA-N 418.525 4.712 0 50 HJAA O=C(CSc1nnc(COc2ccccc2)n1Cc1ccccc1)c1ccccc1 2544646 LNVYJRPBVSRABM-UHFFFAOYSA-N 415.518 4.880 0 50 HJAA CCCCC(=O)Nc1ccc(NC(=O)COc2ccc(Cl)c(C)c2)cc1OC 2821304 VWFCNUPGXQPPFT-UHFFFAOYSA-N 404.894 4.803 0 50 HJAA C[C@@H]1CCCN(c2nc(Nc3ccccc3F)nc(Oc3ccc(C=O)cc3)n2)C1 5050273 KOMQWRTZBMSZDN-OAHLLOKOSA-N 407.449 4.595 0 50 HJAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(=O)[C@@H]2CC=CCC2)CC1 12429665 GNAYZABSEDKGIR-QGZVFWFLSA-N 423.475 4.776 0 50 HJAA CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 13298764 QMBJSIBWORFWQT-QNWULWIJSA-N 404.934 4.752 0 50 HJAA COc1cc(CN2CCC[C@@H](C(=O)c3cccc(OC(C)C)c3)C2)cc(Cl)c1O 14981218 OVBISOLVANUAGL-GOSISDBHSA-N 417.933 4.936 0 50 HJAA CC(=O)c1ccc(NC(=O)/C(=C\C=C\c2ccccc2)NC(=O)c2ccccc2)cc1 15746697 HLLJFXZQCAKYGH-AGPUXGRSSA-N 410.473 4.855 0 50 HJAA O[C@@H](CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1 25763604 QJHCTHPYUOXOGM-DEOSSOPVSA-N 406.957 4.655 0 50 HJAA biogenic,in-vitro Cc1ccccc1-n1nnnc1[C@H](c1ccccc1)N(C)Cc1ccccc1Cl 82135635 VGMSINGXIRQMJA-QFIPXVFZSA-N 403.917 4.846 0 50 HJAA O=C(O)C[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1 253188602 XALWLSKRFCZNFL-SFHVURJKSA-N 401.462 4.784 0 50 HJAA Brc1ccc(-c2noc(-c3ncn4c3CO[C@@H](c3ccccc3)C4)n2)cc1 263618535 UFVTWQXKPZBICT-QGZVFWFLSA-N 423.270 4.634 0 50 HJAA CC(=O)NCCc1ccc([C@@H](C)N[C@@H](C)c2ccc(Oc3cccnc3)cc2)cc1 489930814 DXVWMYLDMMECII-MOPGFXCFSA-N 403.526 4.964 0 50 HJAA COc1ccc(-c2cc(C(=O)NCc3ccc4[nH]c5c(c4c3)CCCC5)no2)cc1 1857798776 ARAQNJCOMWWAAU-UHFFFAOYSA-N 401.466 4.640 0 50 HJAA CC(C)[C@@H](SCc1ccccc1)C(=O)Nc1ccc(OCCn2ccnc2)cc1 2325707200 PHJMHNNFFKNJNB-JOCHJYFZSA-N 409.555 4.859 0 50 HJAA CN1CCN(c2cccc(Cl)c2CNC(=O)Nc2ccc3sccc3c2)CC1 2325738061 QLZOBLFJTYTGNN-UHFFFAOYSA-N 414.962 4.628 0 50 HJAA Cc1ccc2sc(S(=O)(=O)Cc3coc(-c4c(F)cccc4F)n3)nc2c1 2325870521 AZLGIJPVWVWCBD-UHFFFAOYSA-N 406.435 4.512 0 50 HJAA CCOc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(C(=O)OC)cc2)cc1 715217 PXCISOOUZOMFQH-JOCHJYFZSA-N 402.450 4.643 0 50 HJAA CCOc1cc(C(=O)NC(=S)Nc2cc(C)cc(C)c2)cc(OCC)c1OCC 1181636 WEWYZSYZJXMFRS-UHFFFAOYSA-N 416.543 4.626 0 50 HJAA CCOc1cc(C(=O)Nc2ccc(Br)cc2)cc(OCC)c1OCC 1191869 YTVPYOTZUXEXOU-UHFFFAOYSA-N 408.292 4.898 0 50 HJAA O=C(O)C[C@@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 2504855 DQNUGHJJKNFCND-GOSISDBHSA-N 401.462 4.611 0 50 HJAA in-vitro O=C(c1cccs1)c1cn(CC(=O)N2CCc3ccccc3C2)c2ccccc12 2849317 WRFSPYPJBBKAOV-UHFFFAOYSA-N 400.503 4.519 0 50 HJAA aggregator COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)C3=CCCCC3)C2)cc1Cl 11956262 JQVDROBTIWKGSC-MRXNPFEDSA-N 404.938 4.806 0 50 HJAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1C=C4CCCCCCC5=C[C@@H]([C@H]51)[C@H]43)C2 248330685 FYSSUZWVUGQKLY-YMRPTROOSA-N 421.585 4.761 0 50 HJAA C[C@@H]1CCN(C(=O)c2ccc3noc(-c4ccc(F)cc4)c3c2)C[C@@H]1n1ccnc1 438197333 IAFIICFXYINZLG-VFNWGFHPSA-N 404.445 4.554 0 50 HJAA O=C1Nc2ccccc2[C@@H]1C1CCN(C(=O)[C@@H]2C[C@@H]2c2ccc3ccccc3c2)CC1 1318403196 JGGXADGJAOJUMS-OYRHQHFDSA-N 410.517 4.918 0 50 HJAA O=C(NCc1cc(-c2ccc3ccccc3c2)on1)Nc1c[nH]nc1-c1nccs1 1875319874 WTPXVXZCZSVQNN-UHFFFAOYSA-N 416.466 4.663 0 50 HJAA CC(C)[C@H](SCc1ccccc1)C(=O)Nc1ccc(OCCn2ccnc2)cc1 2325707201 PHJMHNNFFKNJNB-QFIPXVFZSA-N 409.555 4.859 0 50 HJAA Cc1cccc2c(N3CCC4(CC3)C[C@H]4c3nnc(-c4cccc(F)c4)o3)ncnc12 2325744089 KVADFTYEHOMHQF-IBGZPJMESA-N 415.472 4.901 0 50 HJAA Cc1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)c1C 907221 SEHAKHDEVWVCBL-UHFFFAOYSA-N 415.522 4.677 0 50 HJAA Cc1ccc(N(Cc2ccco2)S(=O)(=O)c2ccc(Br)cc2)cc1 1182334 QMUFIOSOYOBFCH-UHFFFAOYSA-N 406.301 4.746 0 50 HJAA CCCSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)C[C@@H](C)CC4 2299575 NFOILSSLTCCIBJ-ZDUSSCGKSA-N 410.568 4.722 0 50 HJAA CC(C)n1c(/C=C/[C@@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 3830863 FJLGEFLZQAZZCD-VVZAMHAXSA-N 411.473 4.628 0 50 HJAA in-man CC(C)c1ccc(CN2CCC[C@@]3(CCN(C(=O)c4ccc5[nH]cnc5c4)C3)C2)cc1 11935442 GMMBXPOQZVVMCQ-AREMUKBSSA-N 416.569 4.815 0 50 HJAA CCOc1cc(CN[C@@H]2CCCc3c2cnn3-c2cc(F)cc(F)c2)ccc1OC 12058640 MZXHCSPOWBBOEH-HXUWFJFHSA-N 413.468 4.725 0 50 HJAA CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@@H](CNC(=O)CCC(F)(F)F)C3)c1 12150236 MAJXYYKVERNTBY-MRXNPFEDSA-N 423.406 4.766 0 50 HJAA CCc1ccc(CNCc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)nc1 12305081 DFBGTXHLBUXAGX-UHFFFAOYSA-N 412.493 4.515 0 50 HJAA COc1cccc(-c2ccc(NC(=O)[C@H]3CCCN(Cc4cccc(C)n4)C3)cc2)c1 12306056 CGMHQZKPVGSVDQ-QFIPXVFZSA-N 415.537 4.916 0 50 HJAA CCn1nc(C)cc1C(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cc(F)ccc1F 12430750 ZUWMLLBCCWILHM-QHCPKHFHSA-N 420.463 4.759 0 50 HJAA CC(=O)c1cc(CN2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)cs1 12454201 ULUBYAJCWYQOIS-UHFFFAOYSA-N 411.489 4.787 0 50 HJAA CSCCCNC(=O)c1cc(Cl)ccc1OC1CCN(C2CCCC2)CC1 12588634 OKSUGLGUTCKABT-UHFFFAOYSA-N 411.011 4.609 0 50 HJAA COc1ccc(Cl)cc1CN1CCN(C(=O)Nc2cccc3ccccc23)CC1 13324895 UXOQKUZUIHPJSC-UHFFFAOYSA-N 409.917 4.852 0 50 HJAA O=C(CCCc1cccs1)NC[C@H]1Cc2cc(Cl)cc(-c3ccncc3)c2O1 14995494 WCGLVGLBXZMQKN-GOSISDBHSA-N 412.942 4.906 0 50 HJAA Cc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C[C@@H]4CCCO4)c3n2)cc1 20603413 VILHWDNLXBXATI-ZDUSSCGKSA-N 421.444 4.627 0 50 HJAA Cn1c(CN2CCC(n3c([C@H]4CCCO4)nc4ccccc43)CC2)nc2ccccc21 64002319 ZPZHGQKUGIXSED-HSZRJFAPSA-N 415.541 4.612 0 50 HJAA COc1cc(OC)c(NC(=O)Nc2ccc(Oc3ccc(C)nn3)cc2)cc1Cl 72437391 DBMLGHNVZVXTQA-UHFFFAOYSA-N 414.849 4.892 0 50 HJAA COc1ccc([C@H]2CCCCCN2C(=O)c2c[nH]c3c(C)cc(F)cc3c2=O)cc1 170614551 ZSBWGAJORCWIHD-OAQYLSRUSA-N 408.473 4.742 0 50 HJAA CCN(C(=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1)c1ccc(C(F)(F)F)cc1 253392114 IRAYKYHTTMXIIH-MRXNPFEDSA-N 422.422 4.750 0 50 HJAA O=C(NCCOc1ccc(C(F)(F)F)cc1)c1ccc(C2SCCS2)cc1 408526026 VUNMLZAFIVQFIU-UHFFFAOYSA-N 413.486 4.993 0 50 HJAA O=C1C[C@H](c2ccc(-c3ccccc3C(=O)NCCCCc3ccccc3)cc2)CN1 1875246940 ODWFJQNXUODHMQ-QHCPKHFHSA-N 412.533 4.710 0 50 HJAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)Nc1cccc2ccccc12 670066 ZNERQNNZCXHZLN-UHFFFAOYSA-N 422.550 4.802 0 50 HJAA CC[C@H](C)c1ccccc1OCC(=O)Nc1ccc(I)cc1 676870 MSUUHMCIFZTVAE-ZDUSSCGKSA-N 409.267 4.822 0 50 HJAA CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Oc2ccccc2)cc1 947783 OXDSDHZRHILJSA-UHFFFAOYSA-N 424.522 4.808 0 50 HJAA Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)c1 1078191 XVXKXQKJONOAHJ-UHFFFAOYSA-N 412.599 4.862 0 50 HJAA O=C(Nc1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1)c1ccccc1Cl 1136325 RAJLEQKMFXWHQD-UHFFFAOYSA-N 404.850 4.532 0 50 HJAA COc1cc(C=O)cc(Br)c1OC(=O)c1cc(Cl)ccc1Cl 1163029 KCQLSWOQFMDTJQ-UHFFFAOYSA-N 404.043 4.796 0 50 HJAA O=C(NCc1cccc(Cl)c1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 2768871 FZQXBLJAFXFFHY-UHFFFAOYSA-N 412.827 4.917 0 50 HJAA CCn1cc(/C=C/C(=O)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)cn1 2770322 STWPMJKSCWQZEC-SOFGYWHQSA-N 418.328 4.723 0 50 HJAA CC(C)NC(=O)c1ccccc1NC(=O)CCCOc1ccc(Cl)cc1Cl 2876246 YDQGFPGASLUEOQ-UHFFFAOYSA-N 409.313 4.929 0 50 HJAA COc1ccc(C(=O)Nc2cccc(NC(=O)CCc3ccccc3)c2)cc1OC 4593148 GBMDVGIUPWQTID-UHFFFAOYSA-N 404.466 4.527 0 50 HJAA COc1ccc(CCNC(=O)c2cc3c(s2)-c2c(C)cccc2OC3)c(OC)c1 5050027 ICBPFFYQQGMCPB-UHFFFAOYSA-N 409.507 4.606 0 50 HJAA aggregator CSc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)CC2CCCCC2)CC3)cc1 12055338 AZDAKDGHTSLGGF-HXUWFJFHSA-N 400.588 4.946 0 50 HJAA CCc1ccc(-c2cc(C(=O)N3CCN(C)CC3)c3ccc(Cl)c(C)c3n2)cc1 20212670 DUNVUTCNGWJCHQ-UHFFFAOYSA-N 407.945 4.814 0 50 HJAA COc1cc(CN2CCC3(C=Cc4ccccc43)CC2)cc(Br)c1O 23279609 FEKHWWLDISVRIP-UHFFFAOYSA-N 400.316 4.724 0 50 HJAA Cc1cc(Oc2ncccn2)ccc1NC(=O)c1cn(C)nc1-c1ccccc1Cl 170623226 CCFQAUXHYIODDK-UHFFFAOYSA-N 419.872 4.884 0 50 HJAA CS(=O)(=O)Cc1ccc(CNCc2ccc(Oc3cc(F)cc(F)c3)cc2)cc1 237355487 UHZIQWVSINYMCO-UHFFFAOYSA-N 417.477 4.592 0 50 HJAA O=C(Nc1ccccc1F)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 239309022 HDOJTQPNNFOVPW-IFYYMMSRSA-N 412.508 6.375 0 50 HJAA COc1ccc([C@@H](N[C@@H](C)CCCOc2ccccc2C(N)=O)c2ccccc2)cc1 241588262 PBKCTIJYYMPFOB-DFBJGRDBSA-N 418.537 4.721 0 50 HJAA CC1=NN(c2ccccc2)[C@H]2O[C@@]3(C)C[C@@](C)(Oc4c3c(C)nn4-c3ccccc3)[C@H]12 245325951 IEIBUZSTLRNBJL-OAUWFCSDSA-N 414.509 4.806 0 50 HJAA CC[C@H]1CN(C(=O)c2cc(-c3ccc(OC)cc3)n(-c3ccccc3)n2)CCS1 437146547 QPLAMYIHCGHQAE-FQEVSTJZSA-N 407.539 4.516 0 50 HJAA O=C(Nc1ccc(-c2ccccc2)nn1)C1(c2cc(F)cc(C(F)(F)F)c2)CC1 1265687193 PCVDARDJPJCUKE-UHFFFAOYSA-N 401.363 4.972 0 50 HJAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccccc2Oc2ccccc2)cc1 987639 KCGLONKOIXUEKW-UHFFFAOYSA-N 424.522 4.762 0 50 HJAA COc1ccc(NC2=C[C@H](c3ccc(F)cc3)N(c3ccc(OC)cc3)C2=O)cc1 1061656 IXTHZNVFHVOHAR-HSZRJFAPSA-N 404.441 4.927 0 50 HJAA aggregator COc1ccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)cc1Cl 1119637 DEVDOVCFOKPLBP-UHFFFAOYSA-N 413.264 4.988 0 50 HJAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc2ccccc2c1 1171483 UWJVHCGUHDJLOI-UHFFFAOYSA-N 415.312 4.738 0 50 HJAA Cc1ccc(S(=O)(=O)N(C)c2ccc(Cl)cc2C2=NCCc3ccccc32)cc1 1572022 BQVZPFZLENJLDO-UHFFFAOYSA-N 424.953 4.867 0 50 HJAA CCCCC(=O)N[C@H](NC(=S)Nc1cc(C)ccc1C)C(Cl)(Cl)Cl 5261139 RCSWWAQUJVMVEU-CQSZACIVSA-N 410.798 4.593 0 50 HJAA COc1cccc(-c2ccc(NC(=O)[C@H]3CCCN(Cc4cccnc4)C3)cc2)c1 11818726 GULNESRGPGIJLW-QFIPXVFZSA-N 401.510 4.608 0 50 HJAA C/C(=C\c1ccccc1)CN1CCC(c2nnc(SCc3ccncc3)n2C)CC1 12098747 KXJDUTPTGYMJOD-KNTRCKAVSA-N 419.598 4.785 0 50 HJAA COc1ccccc1/C=C/CN1CCC2(CC1)C[C@H]2C(=O)NCCC1=CCCCC1 14878707 DOUNEJFTWZKGRD-BVRWQAIYSA-N 408.586 4.817 0 50 HJAA CC(C)[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1cn(CC2CCCCC2)nn1 14972038 FIQJPTCHNSZTQZ-QHCPKHFHSA-N 405.546 4.735 0 50 HJAA CC(=O)c1cc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)cs1 15074983 JDCXFAREDCSGSV-JLMWRMLUSA-N 414.958 4.542 0 50 HJAA O=C(NC(=S)Nc1ccc(Br)cc1C(F)(F)F)c1ccccc1 16125818 GNFOLKYHKRLYED-UHFFFAOYSA-N 403.223 4.595 0 50 HJAA Cc1ccc(OCc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1C 20028487 DPIWLHBNBDQDBC-UHFFFAOYSA-N 414.549 4.840 0 50 HJAA Cc1noc(C)c1COc1ccc(C(=O)Nc2cnn(Cc3cccc(F)c3)c2)cc1 20616065 NQJLQJLWPXKAMV-UHFFFAOYSA-N 420.444 4.507 0 50 HJAA COc1ccc([C@H]2Cn3nc(-c4nc(-c5ccccc5Cl)no4)cc3CO2)cc1 263619320 YCLZSIDWZFGLQN-LJQANCHMSA-N 408.845 4.534 0 50 HJAA CN([C@@H](c1ccccc1)c1ccc(F)cc1)S(=O)(=O)c1ccccc1-c1ccno1 1474809856 XUMAXXBOIXDGJC-QHCPKHFHSA-N 422.481 4.891 0 50 HJAA COc1cccc(-c2ncc(CN3C[C@H]4CCC[C@](O)(c5ccccc5)[C@H]4C3)s2)c1 1704338001 JSUXRFISOKUFNY-VPHKFGTKSA-N 420.578 4.938 0 50 HJAA COc1ccc([C@H]2[C@@H](Oc3ccccc3)C(=O)N2c2ccc(C)c(C)c2)cc1OC 717827 ZHYHURCCOGWEPT-BJKOFHAPSA-N 403.478 4.856 0 50 HJAA C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NCc1ccccc1 901005 DTRIGOOWJYOUGK-CQSZACIVSA-N 417.456 4.959 0 50 HJAA O=C(Nc1cccc(O)c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1cccs1)N2 999348 PKGUJJXNNOMNEP-DOMZBBRYSA-N 408.405 4.563 0 50 HJAA COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)cc1 1128495 WJNBKEDWZWNCDW-UHFFFAOYSA-N 423.325 4.528 0 50 HJAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1ccc(Cl)cc1 1152792 NREDKLKHUXRMLU-JTQLQIEISA-N 402.661 4.596 0 50 HJAA CCCCNc1cc(O)c(CC(=O)Nc2ccccc2)c2cc(OC)c(OC)cc12 2239663 GIOMEMICSQPWSS-UHFFFAOYSA-N 408.498 4.956 0 50 HJAA CN(CC[C@H](O)c1ccccc1)C(=O)c1ccc2oc(-c3cccc(F)c3)nc2c1 12303949 NDFXQVZBLWMMRX-NRFANRHFSA-N 404.441 4.830 0 50 HJAA CCN(C[C@@H]1CCCN(CCc2cccc(OC)c2)C1)C(=O)CCc1ccccc1C 12476407 NTIQAOZHPUQMSP-XMMPIXPASA-N 422.613 4.739 0 50 HJAA COc1cc(CN2CCC[C@H](C(=O)c3cccc(OC(C)C)c3)C2)cc(Cl)c1O 14981220 OVBISOLVANUAGL-SFHVURJKSA-N 417.933 4.936 0 50 HJAA COc1cccc(NC(=O)N2CCC[C@@H](C(=O)c3ccc(C(F)(F)F)cc3)C2)c1 15067191 CNOPZRTUZSRFOE-OAHLLOKOSA-N 406.404 4.841 0 50 HJAA COc1cccc([C@@H]2CCCN2C(=O)c2cc(COc3c(F)cccc3F)on2)c1 20452329 HEGKDLQWZQKURQ-FQEVSTJZSA-N 414.408 4.518 0 50 HJAA O=C(c1cccc(F)c1)N1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1 67678244 GUIDVBIRUNVELD-UHFFFAOYSA-N 420.465 4.843 0 50 HJAA CC(C)c1nc2ccc(NC(=O)N3CCC(C(=O)N4CCCCC4)CC3)cc2s1 225519609 MAPYGIUKBIACSF-UHFFFAOYSA-N 414.575 4.676 0 50 HJAA CCOc1ccc([C@H]2Cn3nc(-c4nc(-c5cccc(C)c5)no4)cc3CO2)cc1 263618402 SVHSMBPBTHFWII-OAQYLSRUSA-N 402.454 4.579 0 50 HJAA COc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4F)nc3c2)c1 724618 KWVHZRCFKLOSPZ-UHFFFAOYSA-N 421.453 4.769 0 50 HJAA Cn1c(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)nnc1-c1ccc(N)cc1 1142441 VCFKMNNKJXJNHY-UHFFFAOYSA-N 412.518 4.611 0 50 HJAA CCc1ccc(OCc2nc(-c3ccc(OC)c(OC)c3)no2)c(Br)c1 1147072 HZJZJRZIPCSSDA-UHFFFAOYSA-N 419.275 4.658 0 50 HJAA CCCCCCc1ccc(NC(=S)N[C@H](NC=O)C(Cl)(Cl)Cl)cc1 3137431 JJBLROCTOSHVMT-AWEZNQCLSA-N 410.798 4.538 0 50 HJAA COC(=O)c1c(NC(=S)N2c3ccccc3CC[C@H]2C)sc2c1CCCC2 6625665 BRDKRQKXEGSIDL-CYBMUJFWSA-N 400.569 4.952 0 50 HJAA COc1cccc(-c2ccc(NC(=O)[C@@H]3CCCN(Cc4cnc(C)s4)C3)cc2)c1 11879122 LJDKSAIJLFQHTB-HXUWFJFHSA-N 421.566 4.978 0 50 HJAA O=C(c1cnc2ccccc2c1)N1CC[C@@]2(CCCN(CCCc3ccccc3)C2)C1 12443810 QLMMVSRTFJWAQQ-HHHXNRCGSA-N 413.565 4.796 0 50 HJAA C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1 16319555 RAFJUWKEEDBKNO-IYBDPMFKSA-N 412.584 4.877 0 50 HJAA Cc1cc2nc(N3CCC(C(=O)N[C@H]4CCc5ccccc54)CC3)nc(C)c2cc1C 20450187 MIDGNRSXVFOMEC-QHCPKHFHSA-N 414.553 4.575 0 50 HJAA CCn1ncc(-c2cc(C(F)F)c3c(C)nn(-c4ccc(C(=O)O)cc4)c3n2)c1C 20603704 XBUYVPXCUHSTQT-UHFFFAOYSA-N 411.412 4.557 0 50 HJAA Cc1c(Br)ccc(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)C[C@H]3C2=O)c1C 239174294 PSNSRACEUKDZNJ-KZNAEPCWSA-N 412.327 5.139 0 50 HJAA COc1ccc(CCNC2CCN(c3ccc(NC(=O)C4CCCC4)cc3)CC2)cc1 299772464 YPVYFMSYCMTIJY-UHFFFAOYSA-N 421.585 4.625 0 50 HJAA COc1ccc2c(c1)c(C(=O)N1CCC[C@@H]1c1ccc(CN(C)C)cc1)c(C)n2C 952974600 BEFZMRKXNHHPGN-JOCHJYFZSA-N 405.542 4.534 0 50 HJAA COc1ccccc1-c1cccc(C(=O)N2CCC(c3nc(C(C)C)no3)CC2)c1 952990311 XFHOTQQZAKSJSF-UHFFFAOYSA-N 405.498 4.888 0 50 HJAA C[C@H](c1ccccc1)N1C[C@@H](C(=O)Nc2cccc3c(Cl)ncc(F)c23)CC1=O 2325819716 OBOMACKATYBJPQ-HIFRSBDPSA-N 411.864 4.576 0 50 HJAA O=C(NOCCOc1ccccc1)c1cccc(-c2ccc(Br)cc2)c1 2325866247 FNZDEHCXXFDGRL-UHFFFAOYSA-N 412.283 4.857 0 50 HJAA CCOC(=O)c1sc2ncn(Cc3cccc(Oc4ccccc4)c3)c(=O)c2c1C 936981 ZUCHWXLJGLNVDF-UHFFFAOYSA-N 420.490 4.784 0 50 HJAA CSc1ccc(O[C@H]2CCCC[C@H]2NS(=O)(=O)c2ccc(Cl)cc2)cc1 1167806 CHVFSJQPSUUYIY-MOPGFXCFSA-N 411.976 4.730 0 50 HJAA COc1cccc2cc(-c3nc(-c4cc5ccccc5oc4=O)cs3)c(=O)oc12 2883516 ZSROTBRZBAEXIN-UHFFFAOYSA-N 403.415 4.699 0 50 HJAA Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OS(=O)(=O)c3ccccc3)ccc12 2995281 ZBSLJGUBHBFWIO-UHFFFAOYSA-N 420.486 4.768 0 50 HJAA Nc1c(C(=O)Nc2cccc(C(F)(F)F)c2)sc2nc3c(cc12)C(=O)CCC3 4155135 VOTVHRWODJMRMZ-UHFFFAOYSA-N 405.401 4.669 0 50 HJAA O=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1ccc(-c2ccccc2)cc1 4845226 NSYZUJDKRCLCAW-UHFFFAOYSA-N 410.882 4.832 0 50 HJAA CC1(CCC(=O)N(CC2CCN(Cc3ccccc3F)CC2)C[C@@H]2CCCO2)CC1 11934900 GJLBZXJIXOZYCH-QFIPXVFZSA-N 416.581 4.626 0 50 HJAA O=C(c1ccc(-c2ccc(F)c3c2O[C@@H](CNC(=O)[C@H]2CC=CCC2)C3)cc1)C1CC1 12157684 SUFTZHZIBUTIEY-VQTJNVASSA-N 419.496 4.861 0 50 HJAA Cc1ccc(-c2cc(C(=O)N(C)[C@H](C)c3cccs3)cc(-n3cnnn3)c2)cc1 12279106 UVWHGTUESWIDCN-MRXNPFEDSA-N 403.511 4.532 0 50 HJAA O=C(CCC1CCN(C(=O)[C@H]2CC=CCC2)CC1)NCc1cccc(C(F)(F)F)c1 12387161 CBCZGSHHQJIVDL-IBGZPJMESA-N 422.491 4.697 0 50 HJAA CCCCOc1ccc(CN2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)cc1 13322765 YFMIKZQYKGIKQI-UHFFFAOYSA-N 401.938 4.869 0 50 HJAA Cc1cccc(CNC(=O)c2sc3ncnc(N[C@H](C)c4cccs4)c3c2C)n1 15068365 MJXMJCAURUCSCL-CQSZACIVSA-N 423.567 4.868 0 50 HJAA Cc1c([C@H](C)NCc2ccc(OCCO)cc2)cnn1-c1cccc2ccccc12 15075978 IJORBEVZXQRXLW-SFHVURJKSA-N 401.510 4.556 0 50 HJAA COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@@H](C)[C@@H](C)C2 18269545 JEJFTTRHGBKKEI-OKILXGFUSA-N 416.514 4.776 0 50 HJAA biogenic,in-vitro O=C(NC[C@@H]1Cc2cccc(-c3ccncc3)c2O1)c1csc(-c2cccs2)n1 20820683 CQWNDHFQHXNSPL-INIZCTEOSA-N 419.531 4.667 0 50 HJAA Cc1cc2c(cc1C)CN(c1cccc(C(=O)N3CCC[C@H](c4ncc[nH]4)C3)c1)C2 95520133 ZJJZQXWKFXOWMY-FQEVSTJZSA-N 400.526 4.567 0 50 HJAA COc1ccc(OCc2cc(C(=O)N3C[C@@H]4C[C@H]5C[C@H]3C[C@H](C5)C4)no2)c(Cl)c1 101754394 LVEBVLRXLLDBNH-SYMSYNOKSA-N 416.905 4.566 0 50 HJAA Cc1ccc(NC(=O)N2CC[C@@H](COCc3ccccc3)C2)c(Br)c1 437647703 RGMURMZOMKQBGN-QGZVFWFLSA-N 403.320 4.828 0 50 HJAA Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)C[C@H](c1ccccc1)c1ccco1 952990183 LBEJEHOFXRSBIS-OAQYLSRUSA-N 402.494 4.985 0 50 HJAA Cc1nc2ccc3nc(NC(=O)N4CC[C@H](c5nccs5)C4)sc3c2s1 1875328067 WPEYMMCAXLKGGV-JTQLQIEISA-N 401.542 4.692 0 50 HJAA COc1ccc(Br)cc1S(=O)(=O)Oc1c(Cl)cccc1Cl 2999430 XQIBUSPDBIYELS-UHFFFAOYSA-N 412.088 4.532 0 50 HJAA OC[C@@H]1CCCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)C1 12072809 JEEZISOEUTVTAG-HXUWFJFHSA-N 401.510 4.549 0 50 HJAA CN(CCc1ccccn1)C(=O)CC[C@H]1CCCN(Cc2c(F)cccc2Cl)C1 12317906 YKOKHINEZYKUNZ-GOSISDBHSA-N 417.956 4.567 0 50 HJAA COc1ccccc1CNc1ncnc2sc(C(=O)N3CCCCCC3)c(C)c12 12454156 NCIWBEDFEGFVLF-UHFFFAOYSA-N 410.543 4.637 0 50 HJAA COc1ccc(C(=O)N2CCC[C@H](C(=O)Nc3ccc(-c4cccc(F)c4)cc3)C2)o1 12584418 WLACDAIEZKLRNM-SFHVURJKSA-N 422.456 4.585 0 50 HJAA CSc1ncc(CN2CCC(CCC(=O)Nc3ccc(F)c(Cl)c3)CC2)cn1 12588293 IUJFNRKWFKQFHC-UHFFFAOYSA-N 422.957 4.622 0 50 HJAA O=C(Nc1ccc(-c2cscn2)cc1)[C@H]1CCCN(C(=O)CC2=CCCCC2)C1 15070188 NNCZFDIGUNQHBO-IBGZPJMESA-N 409.555 4.878 0 50 HJAA Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(CCc1ccccn1)C2 67804266 SPSZCSVOOOZUMV-UHFFFAOYSA-N 403.507 4.501 0 50 HJAA Cc1ccccc1[Si](c1ccccc1)(c1ccccc1)c1ccc(C(C)(C)C)cc1 169817126 KACRHMVQLYPVKR-UHFFFAOYSA-N 406.645 4.670 0 50 HJAA CCNC(=O)c1ccc(NCc2cccc(NC(=O)c3ccc(OC)cc3)c2)c(C)c1 328590517 PHDJJSHFLQSVAF-UHFFFAOYSA-N 417.509 4.618 0 50 HJAA NC(=O)c1ccc(OCCC(=O)Nc2cccc(CSCc3ccccc3)c2)cc1 482285700 DYQSSRLTIQPQNI-UHFFFAOYSA-N 420.534 4.627 0 50 HJAA O=C(C[C@H](c1cccs1)n1cccc1)NCCCOc1cccc2cccnc12 496110870 KIGNBVMUGWHGTR-LJQANCHMSA-N 405.523 4.663 0 50 HJAA Cc1ccc(N2CCc3c(cccc3NCc3ccc(Oc4cnccn4)cc3)C2)nn1 1875254899 YAJAXZOGTKVVEF-UHFFFAOYSA-N 424.508 4.542 0 50 HJAA CCN(Cc1cc2ccccc2o1)C(=O)c1ccc2nc(O)n(CC(F)(F)F)c2c1 1875329911 KGVRNHABOHFKKB-UHFFFAOYSA-N 417.387 4.713 0 50 HJAA COc1ccc2c(c1)CN(C(=O)c1cc(-c3ccco3)[nH]n1)[C@H](C1CCCCC1)C2 1875340496 DVYZQIDLCBATDS-QFIPXVFZSA-N 405.498 4.826 0 50 HJAA CNC(=O)c1cc(Oc2cc(C)ccc2NC(=O)c2cc3cccc(C)c3[nH]2)ccn1 2325701273 PKUDVZHNLSLCFC-UHFFFAOYSA-N 414.465 4.584 0 50 HJAA CC(C)(C)OC(=O)Nc1ccoc1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822825 QUXQIVMJDAWKLU-UHFFFAOYSA-N 420.893 4.964 0 50 HJAA CNc1ccc(Cl)c(C(=O)O[C@@H](C)C(=O)N[C@H](C)c2ccc3ccccc3c2)c1 2325861916 CUBSTMVSHQQIRI-CABCVRRESA-N 410.901 4.958 0 50 HJAA O=C(CCc1ccccc1)NC(=S)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 1126152 DZJVNHBCJVWJQK-UHFFFAOYSA-N 400.507 4.676 0 50 HJAA CCOc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccc(C(C)C)cc2)cc1 1200802 ZGUNPMHRYMTGDL-OAQYLSRUSA-N 409.555 4.640 0 50 HJAA COC(=O)c1c(NC(=O)[C@@H](C)Oc2ccccc2)sc2c1-c1ccccc1CC2 2768697 UXNATVZKXFGTHT-CQSZACIVSA-N 407.491 4.706 0 50 HJAA O=C(NC(=S)Nc1ccc(Cl)c(Cl)c1)c1cccc(Br)c1 2979471 MGQGVXDRYXWARV-UHFFFAOYSA-N 404.116 4.883 0 50 HJAA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Cl)c(Cl)c2)NC(=S)N1 4185173 SCAAJUJHIIYDIP-QGZVFWFLSA-N 407.322 4.530 0 50 HJAA COc1ccc(/C=C(/NC(=O)c2cccs2)c2nc3ccccc3[nH]2)cc1OC 4756209 UBVFXYDKALKJJD-SFQUDFHCSA-N 405.479 4.570 0 50 HJAA COc1ccccc1N1CCN(C(=O)c2ccccc2SCc2ccccc2)CC1 4978548 CBDDERATJLJSCI-UHFFFAOYSA-N 418.562 4.950 0 50 HJAA CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 5226922 UVOTXHBDYFWIBF-YEPAKDKPSA-N 416.558 4.629 0 50 HJAA COc1ccc(NC(=O)Nc2nnc(COc3ccc(Cl)c(C)c3)s2)cc1 9041554 CTZNLEPXKXXWQN-UHFFFAOYSA-N 404.879 4.732 0 50 HJAA O=C(c1ccc(Oc2ccccc2)cc1)[C@H]1CCCN(C(=O)CCc2ccccn2)C1 11821644 LKFOHWBBLWGRCF-NRFANRHFSA-N 414.505 4.928 0 50 HJAA CN(CC[C@@H](O)c1ccccc1)C(=O)c1ccc2oc(-c3cccc(F)c3)nc2c1 12303947 NDFXQVZBLWMMRX-OAQYLSRUSA-N 404.441 4.830 0 50 HJAA Cc1nc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2cc(F)ccc2F)cs1 12433080 PIBFZQDDONCYMA-NRFANRHFSA-N 409.461 4.999 0 50 HJAA Cc1nc(N2CCC(C(=O)N[C@H](C)c3ccccc3Cl)CC2)nc2ccccc12 12572905 XRIWKHZRLJTSDB-OAHLLOKOSA-N 408.933 4.685 0 50 HJAA COc1cc(C)c(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1C 14976701 SXQJGQOVUKFBJX-UHFFFAOYSA-N 422.569 4.591 0 50 HJAA CCN(CC)[C@H](Cn1cnc(-c2ccccc2)c1-c1cnn(C)c1C)c1ccco1 65429231 FDLKKVUKEHMMAU-OAQYLSRUSA-N 403.530 4.935 0 50 HJAA Cc1c(-c2ccc(F)cc2)[nH]c2ccc(CNC(=O)CC3=CSC4=NCCN34)cc12 102121991 NSGOTFIAEKTOSW-UHFFFAOYSA-N 420.513 4.549 0 50 HJAA CCOc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)CN1CCN(c2ccccc2)CC1 169681413 RQONEVZOUKMWKP-HXUWFJFHSA-N 421.585 4.526 0 50 HJAA Cc1ccc(C)c2c(C)c(C(=O)Oc3ccc(NC(=O)c4cnn(C)c4)cc3)oc12 170620772 OIVYQRQOJMLQAC-UHFFFAOYSA-N 403.438 4.563 0 50 HJAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 252202370 WNJXBOGCYMJUMP-MOMHRPOZSA-N 423.553 4.840 0 50 HJAA COc1ccc(NC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1 302767718 QLAGVVHCVQBCBT-UHFFFAOYSA-N 401.441 4.868 0 50 HJAA CN1c2ccc(C(=S)N3CCOCC3)cc2-c2c(ssc2=S)C1(C)C 334160340 BHXYEYYKYSVFDW-UHFFFAOYSA-N 408.639 4.899 0 50 HJAA CCOc1ccc(CNC[C@@H]2C[C@](C)(CO)N(CC)[C@@H]2c2ccc(Cl)cc2)cc1 1565507849 QKAMSDWQVMJVDR-TUACAJSNSA-N 416.993 4.662 0 50 HJAA c1ccc(CN2CCC[C@@H]2CNc2nc(-c3ccccn3)nc3sccc23)cc1 1875339747 WQKOOSKXRDXNLF-GOSISDBHSA-N 401.539 4.830 0 50 HJAA CC(C)=CC[C@@H](NC(=O)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1F)C(=O)O 1875344561 LHWQJBHQRDXGEG-QGZVFWFLSA-N 411.433 4.873 0 50 HJAA COc1ccc(OCC(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)cc1 624213 MCTCWXDTSDZANM-UHFFFAOYSA-N 404.491 4.667 0 50 HJAA Cc1noc(C)c1CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3 934493 KYWCNCJBERRALN-UHFFFAOYSA-N 409.536 4.833 0 50 HJAA Cc1nc(-c2ccc(C(=O)OCC(=O)c3ccc(Br)cc3)cc2)cs1 981474 WINBJQCCTSYBIE-UHFFFAOYSA-N 416.296 4.921 0 50 HJAA COc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)o2)cc1 1126894 RCGNYOWVZKZPAY-UHFFFAOYSA-N 410.282 4.783 0 50 HJAA Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(F)cc4)cc3O)nc2c1 2246640 PBCBGAARMLFAMI-UHFFFAOYSA-N 421.453 4.775 0 50 HJAA COc1ccc(Cl)cc1NC(=O)CSCc1ccc(Br)cc1 2871727 OWRVVSRFMLEGPM-UHFFFAOYSA-N 400.725 4.983 0 50 HJAA COc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)O[C@H]4CCC[C@@H]4C)c3C)C2)cc1OC 4148938 UCKFFBVDVCNULF-AXHNFQJDSA-N 411.498 4.598 0 50 HJAA COc1ccc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)c(OC)c1 8608615 FHVXCPDKANXBDW-UHFFFAOYSA-N 422.506 4.611 0 50 HJAA O=C(/C=C/c1cccs1)N1CCC(n2c([C@@H]3CCCO3)nc3ccccc32)CC1 11911681 YJXRUHNYOWYHGA-GLCJEOIMSA-N 407.539 4.826 0 50 HJAA O=C(c1ccc(-c2ccccc2)cc1)[C@H]1CCCN(C(=O)c2cn3ccsc3n2)C1 11935390 CCQSKSBONXKBEC-FQEVSTJZSA-N 415.518 4.798 0 50 HJAA Cc1c(C(=O)NCc2ccncc2)sc2ncnc(N[C@@H](C)c3cccs3)c12 12152754 HCBPJFYUVNIIOE-ZDUSSCGKSA-N 409.540 4.559 0 50 HJAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)CC2=CCCCC2)CC1 12593080 PBVPAMDPZPRHFF-UHFFFAOYSA-N 403.950 4.945 0 50 HJAA Cn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccc(F)cc1 13320096 QEPUONXZFCDXLA-UHFFFAOYSA-N 411.289 4.659 0 50 HJAA COc1ccccc1NC(=O)Nc1nnc(CSCc2cccc(C)c2)s1 16944259 JPSZNRFPYGRGCF-UHFFFAOYSA-N 400.529 4.933 0 50 HJAA COc1ccc(Cl)cc1-c1nc(-c2ccc(NC(=O)c3cccnc3)cc2)no1 17087515 ORMWRBKLZCPOJM-UHFFFAOYSA-N 406.829 4.713 0 50 HJAA Cc1c([C@H](C)NC2CCN(CCc3ccccc3)CC2)cnn1-c1ccc(F)cc1F 19223526 GUTBCWSWTOJUFP-SFHVURJKSA-N 424.539 4.817 0 50 HJAA O=C(c1ccc(-c2ccccc2)[nH]c1=O)N1CCC[C@H](CCc2ccc(F)cc2)C1 71758959 DJNCZHGZZTZTNL-LJQANCHMSA-N 404.485 4.666 0 50 HJAA O=C(CN1C(=O)C(c2ccccc2)=NC12CCCCCC2)Nc1cccc(Cl)c1 169779258 HQGCENATKQHUQF-UHFFFAOYSA-N 409.917 4.661 0 50 HJAA Cc1nc(-c2ccc(F)cc2)sc1[C@@H](C)NC(=O)c1ncoc1[C@@H]1CCCO1 170627083 NVWDZFZIRDBACR-ABAIWWIYSA-N 401.463 4.588 0 50 HJAA COC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@H]1C(=O)C[C@H]1[C@H]3CC[C@@H](OC(C)=O)C[C@H]3CC[C@H]12 261490491 XPPKGBUAWXKTTC-ZQRGXJQSSA-N 418.574 4.565 0 50 HJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C)[C@@H](c3cccc(OC(F)F)c3)C2=C1O 888089213 OPDLGRRDSWGEPP-LJQANCHMSA-N 423.419 4.629 0 50 HJAA CO[C@@H]1CCC[C@@]12CCCN(Cc1ccccc1OCCCN1CCCCC1)C2 1704336223 HGALGTWEOFSXAE-RPBOFIJWSA-N 400.607 4.723 0 50 HJAA C[C@@H]1CC[C@@H]2N(C[C@@H]3[C@H](CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@@]6(C)[C@H]5C[C@H]43)[C@]2(C)O)C1 1848443756 YRLBRLSLZIRTGX-QFEJYMCJSA-N 413.646 4.627 0 50 HJAA COc1cc(CNc2ncnc3c2cnn3-c2ccc(Cl)cc2F)ccc1Cl 2325824187 SKVHFUPHZRSGEZ-UHFFFAOYSA-N 418.259 4.882 0 50 HJAA O=C(NCc1cccs1)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1 720059 KWLBSVFTGLFNDG-UHFFFAOYSA-N 424.885 4.737 0 50 HJAA COc1ccc(C(=O)Nc2c(C(=O)c3ccc(OC)cc3)oc3ccccc23)cc1 957004 ATXFASAIQOORTM-UHFFFAOYSA-N 401.418 4.933 0 50 HJAA COc1ccc(C2=NN(C(C)=O)[C@H](c3ccc(Cl)cc3Cl)C2)c(OC(C)=O)c1 1144627 ZMLIYTLWXKINPT-IBGZPJMESA-N 421.280 4.625 0 50 HJAA CCOC(=O)c1cccc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)c1 1179380 GPEDJCBVDWIANY-UHFFFAOYSA-N 402.809 4.872 0 50 HJAA CCOC(=O)c1c(-c2ccco2)csc1NC(=O)COc1ccccc1Cl 2759735 YCFUPGQADPYESB-UHFFFAOYSA-N 405.859 4.856 0 50 HJAA Cc1cc(NC(=O)COc2cccc(C)c2C)c(C)cc1I 2851827 FWPBUIDQULBARP-UHFFFAOYSA-N 409.267 4.542 0 50 HJAA COc1ccccc1-c1cc(C(=O)NC2CCN(C)CC2)c2ccc(Cl)c(C)c2n1 5048334 QFEMSYSDJIMCLE-UHFFFAOYSA-N 423.944 4.696 0 50 HJAA CCn1c(NC(=O)c2ccc(COc3cccc(OC)c3)cc2)nc2ccccc21 6785690 SVGYSVKTFYUHSB-UHFFFAOYSA-N 401.466 4.896 0 50 HJAA Cc1cccc(C(=O)N2CCC[C@H](CCC(=O)Nc3ccc(C(F)(F)F)cc3)C2)n1 12210321 XQBUWNJJEJQXSY-MRXNPFEDSA-N 419.447 4.680 0 50 HJAA COc1ccc(CN2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)cc1OC 19851647 IMRBUBWMVRAHQR-UHFFFAOYSA-N 418.537 4.814 0 50 HJAA COc1cc(-c2nc(CN(C)[C@@H](C)c3nc(C)sc3C)c(C)o2)cc2c1OCO2 20167411 DRKFCQYVCYENGP-NSHDSACASA-N 415.515 4.654 0 50 HJAA O=C1C[C@H](c2noc(-c3cccc(OC(F)(F)F)c3)n2)CN1c1ccc(Cl)cc1 169755235 GQPOLWQQDBEBEQ-LBPRGKRZSA-N 423.778 4.809 0 50 HJAA O=C1C[C@H](c2cccc(O)c2)c2c(ccc3c(=O)c(-c4ccc(F)cc4)coc23)O1 253414825 YSOTZFBFYODJOJ-GOSISDBHSA-N 402.377 4.746 0 50 HJAA biogenic CN(Cc1ccc(Cl)cc1)C(=O)[C@H]1CCC(=O)N(C)[C@H]1c1cccc(Cl)c1 1875261181 RSEAZVINDZXRNA-ICSRJNTNSA-N 405.325 4.562 0 50 HJAA Cc1ccc(C[C@H](C)NC(=O)c2cc(-c3cccnc3)nc3onc(C4CC4)c23)s1 2325734577 RRDHRKFUIIAKPL-ZDUSSCGKSA-N 418.522 4.893 0 50 HJAA CC(C)n1ncc2ccc(NC(=O)C[C@H](CN)c3ccc(Br)s3)cc21 2325861626 VSZSTZMTCGCCDZ-CYBMUJFWSA-N 421.364 4.512 0 50 HJAA Cc1ccc(O)c(NC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)c1 827015 VHTJMCUHBIOCEQ-UHFFFAOYSA-N 418.400 4.743 0 50 HJAA CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2)cc1 1175798 FQPIMJRJEGZFET-UHFFFAOYSA-N 407.495 4.782 0 50 HJAA COc1ccc(N2C(=O)C[C@H](c3cn(Cc4ccccc4)c4ccccc34)C2=O)cc1 1295738 XIUZREBTINNAEH-JOCHJYFZSA-N 410.473 4.745 0 50 HJAA biogenic COc1ccc([C@H]2CC(c3c(C)cc(C)[nH]c3=O)=NN2c2ccccc2F)cc1OC 4625235 RQUPGYIKLJYGHZ-HXUWFJFHSA-N 421.472 4.504 0 50 HJAA CCCC(=O)Nc1cccc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)c1 5046805 GDOWVJAUWKUNHZ-UHFFFAOYSA-N 414.502 4.874 0 50 HJAA COc1ccc(C(=O)[C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccco4)=NN23)cc1 5670420 ITRRDDIVDBXDFN-AVRDEDQJSA-N 408.841 4.694 0 50 HJAA COc1ccc(COC(=O)C2=C(C)NC(=O)C[C@H]2c2cccc(Cl)c2Cl)cc1 8594151 AQSAXFUAZHDCPJ-INIZCTEOSA-N 420.292 4.623 0 50 HJAA Cc1ccc(C(=O)N2CCc3cc(CNC(=O)CSc4ccccc4)ccc32)cc1 8607307 KLNYPGXBRGSOJN-UHFFFAOYSA-N 416.546 4.606 0 50 HJAA Cc1ccccc1CCN1CCC[C@H](CN(C)Cc2cn(C)nc2-c2ccccc2)C1 14962888 LKMMZWUUJAUBMC-HSZRJFAPSA-N 416.613 4.782 0 50 HJAA O=C(c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12)N1CCC[C@H]1c1ccco1 15835879 QJHCLAQFGRFSHQ-AWEZNQCLSA-N 416.359 4.578 0 50 HJAA COc1cccc(CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(F)c2)c1 19731077 OYKRXWVCSISKJI-RUZDIDTESA-N 407.485 4.999 0 50 HJAA O=c1c(CN2CCN(c3ccccc3F)CC2)coc2c(Cl)cc(Cl)cc12 55292270 MLKYPOQCZUVEHK-UHFFFAOYSA-N 407.272 4.561 0 50 HJAA COC[C@H]1CCN(Cc2cc3ccc(C)cc3nc2-c2ccc(OC)c(OC)c2)C1 72409930 GLAGFCKNJZSIDY-SFHVURJKSA-N 406.526 4.696 0 50 HJAA COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2S(=O)(=O)c2ccccc2C)cc1 328597660 IOIKHOHXVSQJOJ-HSZRJFAPSA-N 420.534 4.852 0 50 HJAA Cc1ccc(-c2ccccc2CN2CCN(C(=O)c3ccc(O)cc3)CC2)c(C)c1 1461892027 KDWQXQXJOPTFET-UHFFFAOYSA-N 400.522 4.634 0 50 HJAA COc1ccc([C@H]2CCN(C(=O)N[C@H]3CCc4[nH]c5ccc(Cl)cc5c4C3)C2)cc1 1875310959 HPOHPQQRWYOXMF-WMZOPIPTSA-N 423.944 4.886 0 50 HJAA O=C(c1cccc(OCc2cscn2)c1)N1CCC(n2cnc3ccccc32)CC1 1875362912 YQZKNKKUSJWDQJ-UHFFFAOYSA-N 418.522 4.549 0 50 HJAA COCCSc1ccc(NC(=O)Nc2ccc(-n3cnc4ccccc43)nc2)cc1 2325729980 YXMVBRLDUSBNJJ-UHFFFAOYSA-N 419.510 4.803 0 50 HJAA Cc1ccc2c(c1)[C@@H](CCC(=O)O)CN2C(=O)c1c[nH]nc1-c1ccc(Cl)cc1 2325828950 WOQWMSMVRJKEOO-HNNXBMFYSA-N 409.873 4.647 0 50 HJAA O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)NCc1ccccc1 883882 MDBLEXHWQDCAEM-UHFFFAOYSA-N 403.429 4.571 0 50 HJAA O=C(Nc1ccc2c(c1)CCC2)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccco1)N2 919268 OVPGYWZFHRXAJJ-YJBOKZPZSA-N 416.403 4.877 0 50 HJAA Cc1c(NC(=O)CSc2ccc(C(C)(C)C)cc2)c(=O)n(-c2ccccc2)n1C 1063206 HIYIALYQVMSSAW-UHFFFAOYSA-N 409.555 4.513 0 50 HJAA COc1cccc(NC(=O)CCSc2nnc3scc(-c4ccccc4)n23)c1 1100447 ZMXRWOAREBGSHJ-UHFFFAOYSA-N 410.524 4.587 0 50 HJAA CCc1ccccc1NCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 1163348 MZCWECSQIUEZLB-OVKIHRCZSA-N 408.501 4.511 0 50 HJAA O=C(NC(=S)Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccccc1Cl 1169963 ZGCITWCNKLBDCK-UHFFFAOYSA-N 408.870 4.670 0 50 HJAA COc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)c1 1174761 TWOJCHVXOJUUKU-UHFFFAOYSA-N 403.463 4.630 0 50 HJAA COc1cc(-c2ccc(C)cc2)cc2c1OCCN(C(=O)CSc1ccccn1)C2 11912410 RMOSCZRAOPQNNR-UHFFFAOYSA-N 420.534 4.579 0 50 HJAA CC(C)N(Cc1cnn(C)c1)C(=O)c1csc2nc(-c3ccccc3Cl)cn12 12299841 GGHQPPXJOWYBHX-UHFFFAOYSA-N 413.934 4.501 0 50 HJAA Cc1cc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2C)cs1 17089502 AAXISFKVCLTCOK-UHFFFAOYSA-N 413.355 4.890 0 50 HJAA COc1ccc(C(C)(C)C)cc1NS(=O)(=O)c1c(C)nn(-c2ccccc2)c1C 17089649 UQPOJDKFGMEAQX-UHFFFAOYSA-N 413.543 4.596 0 50 HJAA FC(F)(F)c1cccc(N2CCN([C@@H]3CCCN(Cc4cccs4)C3)CC2)c1 20774894 WMXHZIYNTOUUQT-LJQANCHMSA-N 409.521 4.554 0 50 HJAA O=C(O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 100686455 SFVLIEZTBJKXKQ-DMAMZFHHSA-N 411.310 4.802 0 50 HJAA C[C@H](NC[C@@H](c1cccs1)c1c[nH]c2ccccc12)C(=O)N1[C@@H](C)CCC[C@H]1C 240551675 GVHRIGWZAPAXDC-TWFHAPMSSA-N 409.599 5.129 0 50 HJAA COc1ccc(CC[C@@H]2CCCCN2C(=O)[C@H]2C[C@H]2c2ccc(F)cc2)cc1OC 247943481 XXBZVSFHPVZTQJ-FKBYEOEOSA-N 411.517 4.960 0 50 HJAA Cc1nn(C(C)C)c(C)c1-c1cc(C(=O)N[C@@H]2CCCc3c2[nH]c2ccccc32)n[nH]1 409413811 DRHKIIOSCYOBIL-LJQANCHMSA-N 416.529 4.760 0 50 HJAA O=C1Cc2cc(CCCC(=O)N3C[C@H](c4ccccc4)[C@@H]4CCCC[C@@H]43)ccc2N1 485584248 XKCUULRIPILLFV-ZDXQCDESSA-N 402.538 4.689 0 50 HJAA Clc1ccccc1N1CCC(N[C@@H]2COC[C@H]2Cc2ccnc3ccccc23)CC1 1704338121 MKFSNPPKKAWVOJ-NTKDMRAZSA-N 421.972 4.704 0 50 HJAA COc1c(Cl)cc(Cl)cc1CN1CCC(Cc2ncc(C(=O)O)s2)CC1 1875324120 IKEUYCJZFIISIM-UHFFFAOYSA-N 415.342 4.611 0 50 HJAA Cc1cc(C)cc(Nc2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cs2)c1 855371 HFFJNRWQQUQIIM-UHFFFAOYSA-N 413.568 4.955 0 50 HJAA Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nnc2-c2ccncc2)cc1 907624 VIBATJBMGYZKBO-UHFFFAOYSA-N 415.522 4.677 0 50 HJAA COc1ccc(-c2oc3ccccc3c(=O)c2OC(=O)C2CCCCC2)cc1OC 937023 RWILIYJEMYHDTK-UHFFFAOYSA-N 408.450 4.963 0 50 HJAA Cc1ccccc1NC(=O)c1cc2c(n(-c3ccc(Cl)cc3)c1=O)CCCC2=O 1108611 BVVFGTCKPIRTLI-UHFFFAOYSA-N 406.869 4.571 0 50 HJAA COC(=O)COc1ccc2c(=O)c(-c3ccc(-c4ccccc4)cc3)c(C)oc2c1 1153855 KHCRZVDKDRDEST-UHFFFAOYSA-N 400.430 4.987 0 50 HJAA Cc1cc(N2CCN(c3ccccc3)CC2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1 2402386 URMOSUKYNPSNDI-UHFFFAOYSA-N 417.944 4.993 0 50 HJAA Cc1cc(Cl)c(OCCCCn2cnc3ccccc3c2=O)c(Br)c1 3003913 KSKNRTGCMKIOKH-UHFFFAOYSA-N 421.722 4.980 0 50 HJAA CCOC(=O)c1[nH]c2c(c1CCc1cccc(OC)c1)C(=O)C[C@H](c1cccs1)C2 4912724 LKPYLMJGUUXRRJ-MRXNPFEDSA-N 423.534 4.959 0 50 HJAA Clc1ccc(Cl)c(-c2cc(NCCN3CCOCC3)c3ccccc3n2)c1 6243840 YVVNLJMROIPXIT-UHFFFAOYSA-N 402.325 4.953 0 50 HJAA COc1ccc(CNCC[C@@H]2CCC(=O)N2CC2(c3ccccc3)CCCC2)cc1 11999844 ILUGYPJKZBBVSQ-QHCPKHFHSA-N 406.570 4.678 0 50 HJAA Cc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3NC(=O)CCc2c(C)noc2C)cc1 12718887 LBHOLUVWJDEAHD-NRFANRHFSA-N 406.530 4.548 0 50 HJAA C[C@H](COc1ccccc1)N1CCC(Oc2ccc(C(=O)N3CCCCC3)cc2)CC1 14981493 LSKXRQQGZWXGGS-OAQYLSRUSA-N 422.569 4.623 0 50 HJAA COc1ccc(OC)c2nc(-c3cccc(Cl)c3)c(CN3CCC(O)CC3)cc12 72425296 ACLCDAHDDMEMCY-UHFFFAOYSA-N 412.917 4.529 0 50 HJAA CCOc1ccc(C(=O)N2CCC[C@H]2c2nc(-c3ccccc3)no2)cc1OCC 169754631 BBCHHJCOKOFJFI-SFHVURJKSA-N 407.470 4.511 0 50 HJAA C[C@@H]1C[C@@H](C)CN(c2nnc(SC[C@H]3CC3(Cl)Cl)n2Cc2ccco2)C1 252452859 IUPYGHVAQFQZGQ-MGPQQGTHSA-N 415.390 4.688 0 50 HJAA Cc1nc(Sc2nnc(-c3cccnc3)n2-c2ccc(Cl)cc2)c2cc[nH]c2n1 481838951 MVGBKGVTWMBYSW-UHFFFAOYSA-N 419.901 4.714 0 50 HJAA O=C(N[C@H](Oc1ccccc1)C(Cl)(Cl)Cl)c1ccc(Br)cc1 808633 RYSWRVYBYBNVSU-CQSZACIVSA-N 423.521 4.954 0 50 HJAA CC(C)(C)c1ccc(C(=O)N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1 1045836 OKPWPOYXDATORF-UHFFFAOYSA-N 406.570 4.880 0 50 HJAA COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(NC(=O)C(C)C)cc1 1122431 IIFPGXACEPYUHW-NYYWCZLTSA-N 417.303 4.704 0 50 HJAA CCOC(=O)c1c(C)n(C)c2c1cc(OC(=O)COc1ccccc1)c1ccccc12 1193015 ZZCHUGCIBYMXRL-UHFFFAOYSA-N 417.461 4.801 0 50 HJAA O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(F)c1 2387009 ZZERQNLGPZUNLM-JOCHJYFZSA-N 405.425 4.880 0 50 HJAA CCCOC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(Cl)cc1 5591251 KWTMGHMITLCYOK-CMDGGOBGSA-N 407.875 4.523 0 50 HJAA C[C@@H](CCCC(C)(C)O)NC(=O)c1csc2nc(-c3ccc(Cl)cc3)cn12 11664826 SOTDDTLICIBCOW-ZDUSSCGKSA-N 405.951 4.776 0 50 HJAA Cc1noc(C)c1C(=O)NC[C@H]1Cc2cccc(-c3ccccc3C(F)(F)F)c2O1 11868624 JVDNBDRHEMDIKL-OAHLLOKOSA-N 416.399 4.711 0 50 HJAA Cc1cc2cc(C(=O)N3CCC[C@H](CNC(=O)c4ccccc4Cl)C3)ccc2o1 12455065 HFJIDADNDCHRHQ-MRXNPFEDSA-N 410.901 4.677 0 50 HJAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)Nc2ccccc2)CC1 14951273 FDYJFYYWHADXSZ-UHFFFAOYSA-N 400.906 4.760 0 50 HJAA Cc1cc(C(F)(F)F)c2c(C)nn(CC(=O)Nc3ccc(C(F)(F)F)cc3)c2n1 20605967 ZAVKWAXUDCNUHT-UHFFFAOYSA-N 416.325 4.724 0 50 HJAA COCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(C(C)C)cc3)nc21 20615534 ALLOQPWKXPLQHZ-UHFFFAOYSA-N 423.460 4.910 0 50 HJAA CCN(CC)C(=O)[C@@H]1C[C@@H](NC2CCCCCCC2)CN1Cc1ccccc1Cl 23159098 PIKTWEHQQLHMOO-GGAORHGYSA-N 420.041 4.854 0 50 HJAA Cc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3[nH]c4c(C)cccc4c3C)C2)o1 23191397 KZJYLFQZCKMJIP-FQEVSTJZSA-N 407.558 4.995 0 50 HJAA CCCC[C@H](CC)[C@@H]1[C@@H]2C(=O)N(c3ccccc3C)C(=O)[C@H]2ON1c1ccccc1 245329510 ZWVOJGSNYJKDCJ-IITNATTFSA-N 406.526 4.890 0 50 HJAA Cc1cc(=O)c(C(=O)O)c2n1-c1ccc(Cl)cc1S[C@@H](c1cccs1)C2 299785763 NTHLFROEMJJNKS-QGZVFWFLSA-N 403.912 4.949 0 50 HJAA Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)C[C@H]1CCN(Cc2ccccc2)C1 464988525 WJCZWFQRPHKRJW-LJQANCHMSA-N 423.944 4.898 0 50 HJAA O=C([C@H](Sc1ccccc1)c1ccccc1)N1CCC(OCCN2CCCC2)CC1 465362454 CMBPYVVGPKCTTJ-XMMPIXPASA-N 424.610 4.623 0 50 HJAA C/C=C/c1ccc(OS(=O)(=O)c2cnc(-c3ccc(F)cc3)s2)c(OC)c1 2325879209 MRTKYENIVCPNMI-ONEGZZNKSA-N 405.472 4.759 0 50 HJAA C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1 664040 NSXLRVWPTAQWGP-IAGOWNOFSA-N 424.545 4.955 0 50 HJAA O=C(NCCc1ccccc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1cccs1)N2 865700 MBRLKEVWWFVWLM-WMLDXEAASA-N 420.460 4.577 0 50 HJAA Cc1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)n1-c1ccc(F)cc1 1145155 SGZBLYWOHURBOZ-UHFFFAOYSA-N 411.289 4.752 0 50 HJAA CCOC(=O)C1=C(CSc2ccccc2C)NC(=O)N[C@@H]1c1cc(C)ccc1C 1421923 NOJRNUPJLDUVDW-OAQYLSRUSA-N 410.539 4.575 0 50 HJAA C[C@H](Oc1ccc2ccccc2c1)c1nnc(S)n1-c1ccc2c(c1)OCCO2 6275428 ZIFRUHNHLIKPLQ-AWEZNQCLSA-N 405.479 4.620 0 50 HJAA Cc1ccc(CN2C[C@@H]3C[C@@H](c4ccccc4OC4CCCC4)N4CCC[C@@]34C2=O)o1 11816328 AIKJMHJFYSQVDY-CZZAQMAHSA-N 420.553 4.847 0 50 HJAA CN(Cc1nc(-c2ccccc2)cs1)[C@H]1CCC(=O)N(Cc2ccccc2)CC1 12331135 HLURBZZATSAMCU-NRFANRHFSA-N 405.567 4.823 0 50 HJAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cccc3ncccc23)CC1 12479991 CUNNCXXMICYGRU-UHFFFAOYSA-N 418.537 4.849 0 50 HJAA Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4ccccc4F)cc3)nn2)c(C)c1C 13009756 UHUNXSJRHJLJEJ-UHFFFAOYSA-N 416.460 4.723 0 50 HJAA COc1cc(-c2cc(C)c3c(OC)ccc(OC)c3n2)cc2c1OCCN(C(C)C)C2 67804974 JJUQUZDJUWBCCH-UHFFFAOYSA-N 422.525 4.839 0 50 HJAA C[C@@H](c1ccccc1)[C@@](C)(O)c1nc(-c2ccc(OCc3cccnc3)cc2)no1 170606750 RIYSDSGUBLBOBZ-BXKMTCNYSA-N 401.466 4.722 0 50 HJAA O=C(NCc1ccc(Oc2ccc(F)cc2)nc1)c1cc(O)ccc1C(F)(F)F 170607936 NYGMFHBZGBRPDV-UHFFFAOYSA-N 406.335 4.667 0 50 HJAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cccc(F)c2)cc1 239403157 RNYZHOIMWLEEBR-GMAHTHKFSA-N 408.860 5.730 0 50 HJAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4C[C@@H](N5CCCCC5)C(=O)[C@@]4(C)CC[C@H]32)C1 253499903 QZQARKHEFRUGSK-AEZWPFEZSA-N 415.618 4.994 0 50 HJAA biogenic O=C1C[C@H](C(=O)Nc2ccccc2Oc2cc(F)cc(F)c2)c2ccc(F)cc2N1 468869180 GSIOZSIRCXRVJR-KRWDZBQOSA-N 412.367 4.961 0 50 HJAA Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)c1cc(C(F)(F)F)ccc1Br 497492766 KHQZXWOWLPLYAY-AWEZNQCLSA-N 416.241 4.785 0 50 HJAA O=C(COc1ccc(F)cc1)Nc1nc(-c2ccc(Br)cc2)cs1 670608 IYTZCHYNHHIGGX-UHFFFAOYSA-N 407.264 4.729 0 50 HJAA O=S(=O)(c1ccc(Br)cc1)N1CCS[C@@H]1c1ccc(Cl)cc1 713693 PJAVOUZPJCYLGJ-OAHLLOKOSA-N 418.765 4.539 0 50 HJAA CCOc1ccccc1C(=O)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC 1139792 VRLIBYCCVGMCNF-UHFFFAOYSA-N 420.465 4.607 0 50 HJAA COc1cccc2cc(C(=O)Nc3ccc(OCc4ccccc4)cc3)c(=O)oc12 1156790 NHQVHLXUUAQGSA-UHFFFAOYSA-N 401.418 4.633 0 50 HJAA Cc1ccc(CN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2cccc(O)c2)cc1 2704162 BYIUJKBTASDYSJ-QHCPKHFHSA-N 411.457 4.861 0 50 HJAA Cc1nnc(SCc2ccc(F)cc2)n1NCc1cccc(Br)c1 2845434 ZFMTVGJJPCHQRY-UHFFFAOYSA-N 407.312 4.524 0 50 HJAA Cc1cc(O[C@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCC2)ccc1Cl 4842207 SULAVGUDWCRXAZ-MRXNPFEDSA-N 400.906 4.681 0 50 HJAA O=C1CC[C@H](CCNCc2ccccc2F)N1Cc1nc(-c2ccccc2)cs1 11788644 WHAYUGFYZXKFKC-LJQANCHMSA-N 409.530 4.620 0 50 HJAA Cc1cccc(C)c1OCc1cc(C(=O)N2CCC(Oc3ccccc3F)CC2)no1 12596335 HAEYLAAXPQDUQO-UHFFFAOYSA-N 424.472 4.693 0 50 HJAA CC(=O)Nc1ccc2nc(CN(Cc3ccccc3)Cc3nccs3)ccc2c1 55212025 CDKONGVJGVIHSF-UHFFFAOYSA-N 402.523 4.852 0 50 HJAA CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4cc(Cl)ccc4C)c3)C(=O)[C@H]2C1 100821900 YEANPJRPCLWJOU-MOPGFXCFSA-N 408.885 4.746 0 50 HJAA Clc1ccc(-c2nc3sccn3c2CN2CCO[C@H](c3nccs3)C2)cc1 303238239 ZTQRZZWZTKPWDG-INIZCTEOSA-N 416.959 4.746 0 50 HJAA CCN1CCc2ccc(NC(=O)c3cnc(N[C@H](C)c4cccnc4)c(Cl)c3)cc21 1875254253 LGDDPBVHLNRSSO-OAHLLOKOSA-N 421.932 4.938 0 50 HJAA Cc1cc(C)n([C@H](C)C(=O)OCC(=O)c2c(-c3ccc(F)cc3)[nH]c3ccccc23)n1 2325722187 KKFOGAAIOHNCFM-MRXNPFEDSA-N 419.456 4.774 0 50 HJAA Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)c(C)c1 629614 FFHDHSOWHNHPLI-UHFFFAOYSA-N 415.518 4.733 0 50 HJAA O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1cc(-n2cnnc2)ccc1Cl 679785 FDLLQFCHMOBNJZ-UHFFFAOYSA-N 414.856 4.716 0 50 HJAA Cc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(F)cc4)ccc3O)nc2c1 1169930 ANWXBQWBOYSUTN-UHFFFAOYSA-N 421.453 4.775 0 50 HJAA O=C(Nc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1)c1ccncc1 1226914 BTXHEZCTEOYMPJ-UHFFFAOYSA-N 410.433 4.774 0 50 HJAA CCCOc1cccc(C(=O)NC(=S)Nc2c(C)cc(Br)cc2C)c1 9601304 KWBZOKNOIJSMLH-UHFFFAOYSA-N 421.360 4.982 0 50 HJAA O=C(Nc1ccc(-c2cccc(F)c2)cc1)[C@@H]1CCCN(C(=O)CC(F)(F)F)C1 11932965 KSAVNQAYJYSMDE-MRXNPFEDSA-N 408.395 4.622 0 50 HJAA Cc1ccc(C(=O)N2CCC[C@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)cn1 12089798 MYNXRJFXOIGFTE-NRFANRHFSA-N 417.484 4.687 0 50 HJAA CCc1c(C)sc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c1C(=O)NC1CCCCC1 17092393 DUDOEVGSSAZMIO-SJORKVTESA-N 420.575 4.511 0 50 HJAA Cc1nc([C@H](C)N2CCC[C@](O)(c3ccccc3)CC2)oc1-c1ccc(Cl)cc1 241383463 MVMCQKXKAMRFEU-MHECFPHRSA-N 410.945 5.738 0 50 HJAA CC1(C)C[C@H]2[C@H](OC(=O)COCC[Si](C)(C)C)C[C@H]1C[C@H]2O[C@H]1CCCCO1 257356208 GVQGMUCAZGNVOZ-RFBJODPTSA-N 412.643 4.621 0 50 HJAA CC(=O)OCCc1cccc(NC(=O)/C=C/c2ccc(Oc3cccnc3)c(F)c2)c1 2325732151 PPYRQQDGNZZFOI-CSKARUKUSA-N 420.440 4.771 0 50 HJAA O=C(Nc1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1)c1ccccc1 980436 YTIRIBCYQVIBJS-UHFFFAOYSA-N 409.898 4.719 0 50 HJAA O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccccc1I 1208456 FAJAKEZHCZKAGF-UHFFFAOYSA-N 414.246 4.529 0 50 HJAA CCCCOC(=O)N[C@@H](OC(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl 2141158 YQELCXDPXCRCHL-LBPRGKRZSA-N 403.089 4.719 0 50 HJAA COc1ccccc1N[C@H](NC(=O)c1cccc(Cl)c1)C(Cl)(Cl)Cl 3014957 QSJUOVQOLOLZJQ-OAHLLOKOSA-N 408.112 4.887 0 50 HJAA C[C@H](CN1CCCCC1)NC(=O)c1cc(-c2ccccn2)nc2ccc(Cl)cc12 5048636 NXVJBKGHLPLQEF-MRXNPFEDSA-N 408.933 4.554 0 50 HJAA COc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NCc2cccc(C(C)=O)c2)cc1 11817146 MQGAEGWUWSUFEH-HSZRJFAPSA-N 403.526 4.887 0 50 HJAA O=C(c1c(F)cccc1F)N(Cc1cccnc1)CC1CCN(C2CCCC2)CC1 12435165 BXSRZXWFRDJKLI-UHFFFAOYSA-N 413.512 4.657 0 50 HJAA COc1cccc(CN2CC[C@H](N(C)Cc3cccc4ccccc34)CCC2=O)c1 12451818 AEUHPWGSEHNDTH-HSZRJFAPSA-N 402.538 4.862 0 50 HJAA COc1ccc(OC2CCN(C(=O)c3cc(C[C@H](C)c4ccccc4)no3)CC2)cc1 14882987 WRSVANPOXZBNES-SFHVURJKSA-N 420.509 4.713 0 50 HJAA Oc1ccc(Br)c([C@H]2Oc3ccccc3[C@H]3CC(c4ccco4)=NN32)c1 25559757 UURPCKVFPOVUCN-YLJYHZDGSA-N 411.255 4.990 0 50 HJAA CCc1nn2c(nnc3c(=O)n([C@H]4CCCC[C@H]4C)ccc32)c1-c1ccc(F)cc1 40391683 LIFGWHIGSFIDAS-KDOFPFPSSA-N 405.477 4.559 0 50 HJAA C[C@H](c1ccncn1)N(C)Cc1cc2cc3c(cc2nc1-c1ccc(F)cc1)OCO3 72458593 NNJVOQQVKZLRGP-OAHLLOKOSA-N 416.456 4.753 0 50 HJAA Cc1nc(C(=O)Nc2nn(Cc3ccccc3)c3cc(OC(C)C)ccc23)c(C)o1 72477056 TXMDTHCUUJVYFV-UHFFFAOYSA-N 404.470 4.729 0 50 HJAA COc1cc(C(=O)n2nc(C)c(Sc3ccc(C)cc3)c2C)cc(OC)c1OC 955224 MLVCHRXAJUDGTD-UHFFFAOYSA-N 412.511 4.674 0 50 HJAA O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21)c1ccc2c(c1)CCCC2 1181045 NJQXRPMOVBOQAD-MHZLTWQESA-N 411.501 4.573 0 50 HJAA CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2cccc3ccccc23)cc1 2810396 PMKJQEXRNLTYFZ-UHFFFAOYSA-N 406.507 4.924 0 50 HJAA CC(C)OC(=O)c1cc(NC(=O)Nc2ccc(F)cc2F)cc(C(=O)OC(C)C)c1 2858432 LCLFVLPHZHFNHX-UHFFFAOYSA-N 420.412 4.739 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)NCc2ccccc2)cc1 4724409 DFMZNKBYCPPVRY-VKAVYKQESA-N 409.489 4.878 0 50 HJAA OC1(c2ccc(Br)cc2)CCN(Cc2ccc(C(F)(F)F)cc2)CC1 6667612 OPRRGWHXYANGIF-UHFFFAOYSA-N 414.265 4.952 0 50 HJAA c1cncc(CN(Cc2cccc3c2OCO3)C[C@H]2CCCN(C3CCCCC3)C2)c1 11821095 IRNLPNBOXIWCLG-JOCHJYFZSA-N 421.585 4.857 0 50 HJAA CC(=O)c1ccccc1-c1ccc2c(c1)C[C@H](CNC(=O)c1ccc(F)c(F)c1)O2 12131606 AWBGKAFIDLWPOP-GOSISDBHSA-N 407.416 4.568 0 50 HJAA O=C(Nc1ccc(Oc2ccccc2F)cc1)C1CCN(Cc2ccncc2)CC1 12300890 PWTCEOJSNUCEIX-UHFFFAOYSA-N 405.473 4.864 0 50 HJAA CCN(C[C@H]1CCCO1)C(=O)c1csc2nc(-c3ccc(C(F)(F)F)cc3)cn12 12305670 POGLSFHMFQIXMI-OAHLLOKOSA-N 423.460 4.723 0 50 HJAA O=C(c1ccccc1OC1CCN(Cc2ccc(Cl)c(F)c2)CC1)N1CCCC1 12593303 FYXIKTXQAMYBQP-UHFFFAOYSA-N 416.924 4.759 0 50 HJAA CN(CCC1CCOCC1)C(=O)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1 12716166 DXUDEHZAMDXFNX-UHFFFAOYSA-N 412.917 4.961 0 50 HJAA Cc1ccccc1NC(=O)Nc1ccnn1C1CCN([C@@H](C)CC(F)(F)F)CC1 14949434 ODEKCHKEMMJQFM-HNNXBMFYSA-N 409.456 4.813 0 50 HJAA CN(Cc1ccncc1)[C@@H](Cc1ccccc1)C1CCN(C2CCSCC2)CC1 14979203 KAEHPHBRWBFCIO-VWLOTQADSA-N 409.643 4.732 0 50 HJAA C[C@@H](COc1ccccc1)N1CCC(Oc2ccc(C(=O)N3CCCCC3)cc2)CC1 14981491 LSKXRQQGZWXGGS-NRFANRHFSA-N 422.569 4.623 0 50 HJAA COc1ccc(C(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 20351353 QYEHVNGIBZSETM-UHFFFAOYSA-N 402.563 4.778 0 50 HJAA Cc1oc(-c2ccccc2Cl)cc1C(=O)N1CCC([C@H](O)c2ccccn2)CC1 55371601 UQNHJACUTYMDJL-QFIPXVFZSA-N 410.901 4.889 0 50 HJAA N[C@H](CNc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3)Cc1ccccc1 95920841 NRHASZRDWOUMFD-SFHVURJKSA-N 415.566 4.614 0 50 HJAA in-vitro O=C1CC[C@@H](CCNCc2cccc(C(F)(F)F)c2)N1C[C@@H]1C[C@H]2C=C[C@H]1C21CC1 104346164 FAFKLQXIZQQMFA-IZZBFERCSA-N 418.503 4.778 0 50 HJAA CC(C)(NC(=O)Nc1nnc([C@H]2CCCO2)s1)c1ccc(F)c(C(F)(F)F)c1 1875320898 YYLIADSJROXVJC-GFCCVEGCSA-N 418.416 4.604 0 50 HJAA NC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cccc(Br)c1 1002307 NTYWVAGRPACAHT-UHFFFAOYSA-N 401.285 4.529 0 50 HJAA Cc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1S(=O)(=O)Nc1ccccc1 1051422 WNHTYXGPYPELRY-UHFFFAOYSA-N 400.887 4.702 0 50 HJAA O=C(CSc1ccc(Cl)cc1)Nc1ccc(I)cc1F 1069559 HXGZANHZCKSCLG-UHFFFAOYSA-N 421.662 4.815 0 50 HJAA CC[C@H](C)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)cc1 1124719 DXNKRDJJDOSQRI-KRWDZBQOSA-N 410.539 4.613 0 50 HJAA CCSc1nnc2c(n1)O[C@@H](c1cccc(Cl)c1)N(C(C)=O)c1ccccc1-2 1159626 KVBYWVBMVFCEMO-IBGZPJMESA-N 412.902 4.748 0 50 HJAA COC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)sc2c1CC[C@H](C)C2 1199894 WGAIMTSNIBXJOK-LBPRGKRZSA-N 410.495 4.875 0 50 HJAA Cc1ccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)c(C)c1 1209492 CUTLVFUIUDEFNB-UHFFFAOYSA-N 422.550 4.754 0 50 HJAA Cc1sc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)c(C(N)=O)c1-c1ccccc1 2761030 CGOHHBNXFWGIBH-GFCCVEGCSA-N 414.914 4.882 0 50 HJAA O=C(Nc1cccc(Cl)c1)c1ccc(CN2CCN(c3ccccc3)CC2)cc1 5593903 FZPSBQSNOFZAQF-UHFFFAOYSA-N 405.929 4.915 0 50 HJAA CN(C[C@H](O)COc1cccc(CNCc2ccccc2Cl)c1)C1CCCCC1 12584935 YBBWPUIYNBSLGL-QFIPXVFZSA-N 416.993 4.634 0 50 HJAA CC(C)c1cc(C(=O)Nc2ccccc2)c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)s1 17089983 MXJYVFCKFMUNLY-HZPDHXFCSA-N 414.527 4.953 0 50 HJAA COC(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1 95099914 UCGWYCMPZXDHNR-UHFFFAOYSA-N 413.477 4.708 0 50 HJAA in-vitro O=C([C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1cccc(Cl)c1)N1CCc2ccccc2C1 241383258 MTRSMWJNQZVTQA-YSZBQJHXSA-N 422.956 4.698 0 50 HJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@H](c3cccnc3)C2=C1O 409415585 QXRHOVQMQHSWBF-QFIPXVFZSA-N 414.509 4.932 0 50 HJAA COCCc1noc([C@@H]2CCCCN2C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)n1 824462522 YDPBIAWTCRNJCT-NRFANRHFSA-N 418.497 4.589 0 50 HJAA CC(C)(C)[C@@H](CNC(=O)c1ccccc1C(F)F)NC(=O)c1ccc(Cl)cc1 1875354191 CJEBSWIKWCUQRI-QGZVFWFLSA-N 408.876 4.852 0 50 HJAA Cc1nc(C(=O)Nc2ccc(OCCn3ccnc3)cc2)c(-c2ccccc2)s1 2325728426 WLNQDZCZCOCNGX-UHFFFAOYSA-N 404.495 4.646 0 50 HJAA O=C(O)[C@H]1CC[C@H](C2CCCCC2)CN1C(=O)c1cccc(Oc2ccncc2)c1 2325851931 NDDIIMBOIUEABL-SIKLNZKXSA-N 408.498 4.760 0 50 HJAA COC(=O)c1c(NC(=O)COc2ccc(-c3ccccc3)cc2)sc2c1CCC2 622425 VRONZACBTPPVAC-UHFFFAOYSA-N 407.491 4.708 0 50 HJAA CCC(=O)Oc1cc2oc(CC)c(-c3ccc4c(c3)OCCO4)c(=O)c2cc1CC 630391 OZVWQIMRHXBWEU-UHFFFAOYSA-N 408.450 4.671 0 50 HJAA biogenic COc1ccc(OC)c(NC(=O)COc2ccc3ccccc3c2Br)c1 671264 IHVIVTRIADXABY-UHFFFAOYSA-N 416.271 4.637 0 50 HJAA CCSc1nnc2c(n1)O[C@@H](c1ccco1)Nc1ccc(Br)cc1-2 795646 RSBXJVOQVLOJOU-AWEZNQCLSA-N 405.277 4.509 0 50 HJAA Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2C)cc1C 881448 WRWWWUBMWAZTHU-UHFFFAOYSA-N 416.506 4.942 0 50 HJAA COc1cc(NC(=O)COc2ccc(C(C)C)cc2Br)cc(OC)c1 1141542 KHDWZQMVGZCXFM-UHFFFAOYSA-N 408.292 4.607 0 50 HJAA O=C(NCc1ccco1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)cc1)N2 1214209 WOKCNPRIFLWRNQ-GDBMZVCRSA-N 424.810 4.720 0 50 HJAA CCOC(=O)C[C@H](NC(=O)c1c(Cl)cccc1Cl)c1ccc(OCC)cc1 4653337 HGIXKUUSRFBFNR-KRWDZBQOSA-N 410.297 4.816 0 50 HJAA CCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O 5952042 IQTMGHYLVSRKQO-HOTGVXAUSA-N 415.511 4.811 0 50 HJAA CC(C)Sc1ccccc1C(=O)Nc1ccccc1C(=O)NCc1cccnc1 9669074 PNBKGTZAICYGAE-UHFFFAOYSA-N 405.523 4.764 0 50 HJAA Cc1nc(NCc2cccc3c2OCO3)sc1-c1ccn(Cc2ccsc2)n1 12078096 ASEHGHLOMDQSTH-UHFFFAOYSA-N 410.524 4.766 0 50 HJAA Cc1ccccc1C[C@]1(CO)CCCN(C(=O)c2[nH]c3c(C)ccc(C)c3c2C)C1 12570774 SRUBOHZQYNSGKR-AREMUKBSSA-N 404.554 4.859 0 50 HJAA CCc1c(C)sc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c1C(=O)Nc1ccccc1 17090003 UBECMZUKCDZGFT-IAGOWNOFSA-N 414.527 4.701 0 50 HJAA Cc1cccc(-c2ncc(CN(C)CC3CCN(Cc4ccc(C)o4)CC3)cn2)c1 55211550 DOJQXISWQCXRNB-UHFFFAOYSA-N 404.558 4.697 0 50 HJAA O=C(Nc1ccc(Oc2ccc(C(F)(F)F)cc2)nc1)[C@@H]1CSCCS1 170621713 LGVGESJSTCNQKE-AWEZNQCLSA-N 400.447 4.680 0 50 HJAA O=C(O)CCN(CCc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21 309572696 BHIBCWHFUCOEOP-UHFFFAOYSA-N 415.489 4.955 0 50 HJAA CN(CC(=O)NC(c1ccccc1)c1ccccc1)c1nc2ccc(Cl)cc2[nH]1 2325875870 DJPWTAWJAAKUOC-UHFFFAOYSA-N 404.901 4.558 0 50 HJAA COC(=O)c1ccccc1NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 854707 UMPAADQYPGMBOI-UHFFFAOYSA-N 405.237 4.996 0 50 HJAA O=C(CSc1ccccn1)Nc1c(C(=O)c2ccc(F)cc2)oc2ccccc12 862816 XEMZNLFRUZSZRX-UHFFFAOYSA-N 406.438 4.929 0 50 HJAA CCOC(=O)c1cnc2ccc(Br)cc2c1Nc1ccc(C(=O)O)cc1 951941 KOLNKFRWJBXMFY-UHFFFAOYSA-N 415.243 4.616 0 50 HJAA Cc1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)OCC(Cl)=C(Cl)Cl)cc1 1085176 DHLQJXQFZPYHBX-UONOGXRCSA-N 402.705 4.945 0 50 HJAA Cc1cccc(N(CC(=O)Nc2c(C)cccc2C)S(=O)(=O)c2ccccc2)c1C 1138048 INAONQKBFGNJSQ-UHFFFAOYSA-N 422.550 4.754 0 50 HJAA Nc1cc(NC(=O)c2cccc(C(=O)Nc3ccc(Cl)c(N)c3)c2)ccc1Cl 1234723 KGHGMPFDZHLNQO-UHFFFAOYSA-N 415.280 4.662 0 50 HJAA O=c1c2c(nc(NCCO)n1C1CCCCC1)-c1ccccc1CC21CCCCC1 2273471 HKRBAECUOWUALC-UHFFFAOYSA-N 407.558 4.578 0 50 HJAA Cc1nonc1CNCc1cc2ccc(F)cc2nc1OCCSc1ccccc1 11790159 TYUZXGQRSDXYIQ-UHFFFAOYSA-N 424.501 4.526 0 50 HJAA CCOC(=O)[C@@]1(C/C=C/c2ccccc2)CCCN(C(=O)c2cccnc2SC)C1 12586600 AJRQRFYMUXECEY-SZIFGRNDSA-N 424.566 4.693 0 50 HJAA Cc1cc(-n2cccn2)ccc1CN[C@H](C)c1cnn(-c2ccc(F)cc2F)c1C 12748045 ZIEVHZGETWEXBQ-MRXNPFEDSA-N 407.468 4.804 0 50 HJAA Cc1cc(NCc2cccnc2)n2nc(C(F)(F)F)c(-c3ccc(F)cc3)c2n1 21799159 HULIGLNYFHRQCJ-UHFFFAOYSA-N 401.367 4.870 0 50 HJAA CC(C)(C)[C@@H](NC(=O)c1cc(-c2ccccc2)on1)c1nc(-c2ccccc2)no1 334161515 BMYKNDKZNDVAIF-IBGZPJMESA-N 402.454 4.909 0 50 HJAA CC(C)CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1CC[C@H](c2ccccc2)[C@H](C)C1 460643695 TWYFNHKIBLLJJG-DCEDVJGZSA-N 418.581 4.638 0 50 HJAA COc1ccc([C@H](C)N[C@H](C)c2ccc(NC(=O)c3ccncc3)cc2)c(OC)c1 482949044 PYKBSTFBQBXVDY-SJORKVTESA-N 405.498 4.763 0 50 HJAA Cc1ccc2c(C(=O)N3CCC(c4cc(-c5ccccc5Cl)n[nH]4)CC3)cnn2c1 1772700336 CXCNFWCXBLLZKR-UHFFFAOYSA-N 419.916 4.706 0 50 HJAA Cc1c(C(=O)N2CCc3nn(C)c(-c4ccccc4)c3CC2)[nH]c2ccc(Cl)cc12 1857667013 DLJOZSZHSLEHAO-UHFFFAOYSA-N 418.928 4.771 0 50 HJAA Cc1nc(CCOC(=O)c2ccc(Oc3ccccc3Br)nc2)cs1 1875255087 ABSVYPSMHCEQDN-UHFFFAOYSA-N 419.300 4.801 0 50 HJAA COc1ccc(C(=O)Nc2nc(-c3cccc(Br)c3)cs2)c(OC)c1 676091 NFTFDAWMEFLMPQ-UHFFFAOYSA-N 419.300 4.842 0 50 HJAA CCOc1cc(-c2nc(-c3ccc(C)nc3OCC)no2)cc(OCC)c1OCC 812432 NGYNCNMCTKWJGL-UHFFFAOYSA-N 413.474 4.702 0 50 HJAA O=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCN(c2ccccc2F)CC1 1116060 GQWYQKNYUTTXPX-UHFFFAOYSA-N 417.695 4.514 0 50 HJAA CCc1ccc(NC2=NC(=O)C[C@H](C(=O)Nc3cccc(Cl)c3Cl)S2)cc1 1156399 AFDJNQAQDVDZQX-OAHLLOKOSA-N 422.337 4.995 0 50 HJAA CCCC(=O)Nc1ccc2oc(-c3cccc(I)c3)nc2c1 1216618 FBLHWBGUBHLPTN-UHFFFAOYSA-N 406.223 4.838 0 50 HJAA COc1ccc(C2=NN(C(=O)c3ccccc3)[C@@H](c3ccccc3)C2)c(OC(C)=O)c1 5062883 QKZQEYCVXZPQMK-HSZRJFAPSA-N 414.461 4.612 0 50 HJAA COc1ccc(Cl)cc1NC(=O)CSCc1ccccc1Br 5106199 DZUKALHLPBUUJS-UHFFFAOYSA-N 400.725 4.983 0 50 HJAA C[C@@H](CNC(=O)c1ccc2oc(CCCc3ccccc3)nc2c1)Oc1cccnc1 11661126 KRXPIXZTWHXRLL-SFHVURJKSA-N 415.493 4.595 0 50 HJAA COc1ccccc1CNC(=O)c1cccc(OC2CCN(CC(C)(C)C)CC2)c1 11842486 CXOMBNKYFAFFNG-UHFFFAOYSA-N 410.558 4.515 0 50 HJAA c1ccc(Cn2cc(CNCCCn3cccn3)c(-c3cc4ccccc4o3)n2)cc1 12471533 DTZQSFBKUWUKJR-UHFFFAOYSA-N 411.509 4.721 0 50 HJAA Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)Nc1ccc2c(c1)OCCO2 13331630 IPLCNLKCUOOKJQ-UHFFFAOYSA-N 412.877 4.617 0 50 HJAA CCOC(=O)C1(Cc2ccccc2Cl)CCN(Cc2cccc(C(C)=O)c2)CC1 14956870 GABHUSAVULWMDV-UHFFFAOYSA-N 413.945 4.931 0 50 HJAA Oc1cc(-c2cccs2)cc2c1OCCN(Cc1cccn1-c1nccs1)C2 15007545 BIXBMCUKFLNRSH-UHFFFAOYSA-N 409.536 4.763 0 50 HJAA C[C@@H]1CCc2c(sc(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)c2C(N)=O)C1 16676414 MGWTUDJZJNCGFX-LJJSCBMDSA-N 409.338 4.931 0 50 HJAA O=C(O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 100686452 SFVLIEZTBJKXKQ-YMLDPWDYSA-N 411.310 4.802 0 50 HJAA COc1ccc(OC)c(C2=NN(C(C)=O)[C@@H](c3ccc4ccccc4c3OC)C2)c1 253433189 TTXAXODGDCBIRO-JOCHJYFZSA-N 404.466 4.563 0 50 HJAA CN1CCC2(CCC1=O)CCN(Cc1cnc(-c3cccc4ccccc34)nc1)CC2 823769799 CATWDIFYXMFOFC-UHFFFAOYSA-N 414.553 4.521 0 50 HJAA CCc1cccc2c(C(=O)COC(=O)c3cn(-c4cccc(Cl)c4)cn3)c[nH]c12 2325821940 OIJCCVLGCMTZDV-UHFFFAOYSA-N 407.857 4.609 0 50 HJAA O=C(Nc1ccc(Oc2cccnc2)nc1)N1CCOC[C@H]1c1cccc(Cl)c1 2325827450 GPDWSHDCONYNJD-IBGZPJMESA-N 410.861 4.528 0 50 HJAA CCc1cc(Br)ccc1NS(=O)(=O)c1cnc(-c2ccccc2)s1 2325853210 IDWVQKXOTLCSKM-UHFFFAOYSA-N 423.357 4.936 0 50 HJAA CC1=C(C(=O)OC2CCCCCCC2)[C@@H](c2cccc(Br)c2)NC(=O)N1 715196 LVVNDKGRYMDMRY-GOSISDBHSA-N 421.335 4.733 0 50 HJAA CCSc1nnc2c(n1)O[C@H](c1ccc(SC)cc1)N(C(C)=O)c1ccccc1-2 1121106 IZLMNJNPJXRICJ-HXUWFJFHSA-N 424.551 4.817 0 50 HJAA COc1ccc(C(=O)Nc2cccnc2)cc1COc1ccc(Br)cc1 2760497 QEHRANDEWCXVOR-UHFFFAOYSA-N 413.271 4.684 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(F)cc2)cc1OC 3215409 CKLBSWXXYLOXKJ-UHFFFAOYSA-N 417.440 4.948 0 50 HJAA OCC1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2nc3ccc(F)cc3[nH]2)CC1 11664752 FYMOCHBMSHPZNA-UHFFFAOYSA-N 421.438 4.538 0 50 HJAA Cc1ccccc1[C@H]1CCCN(C(=O)c2cc(COc3c(F)cccc3F)on2)C1 11701098 JGLIORZWKMMFID-INIZCTEOSA-N 412.436 4.860 0 50 HJAA CN(C[C@@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1ccccc1F 11843504 HBGOZJJQZGBSPC-SFHVURJKSA-N 422.466 4.871 0 50 HJAA Cc1nc(NCc2cccs2)sc1-c1ccn(C[C@H]2COc3ccccc3O2)n1 12121763 UXSZWZBVIDFJAY-HNNXBMFYSA-N 424.551 4.829 0 50 HJAA CSCC[C@@H](C)N1CCC(n2nccc2NC(=O)Nc2ccccc2Cl)CC1 12459124 SLOICIAEJPNBRW-OAHLLOKOSA-N 421.998 4.959 0 50 HJAA O=C(Nc1ccc(Cl)cc1Cl)c1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1 13388920 PADIRUXHBCODMK-HOTGVXAUSA-N 415.276 4.701 0 50 HJAA Cc1cccc(CN2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)n1 14995439 OQBONUGHUXEPGB-UHFFFAOYSA-N 403.507 4.767 0 50 HJAA O=C(Nc1ccccn1)c1cccc(NC(=O)c2cccc3c4c([nH]c23)CCCC4)c1 116524515 AZNQTNMUOUITFG-UHFFFAOYSA-N 410.477 4.946 0 50 HJAA O=C(c1cc2ccccc2n1Cc1ccccc1)N1CCC[C@@H]1[C@@H]1CCCC[C@H]1O 252536320 IDTHMDWBUCJNHP-QQKQFIJSSA-N 402.538 4.845 0 50 HJAA CCCOc1ccc(-c2nnc(-c3nn(-c4ccccc4)cc3OCC)o2)cc1OC 1322217951 RWLUTXRGTJFBOS-UHFFFAOYSA-N 420.469 4.785 0 50 HJAA COC(=O)c1cccc(NC(=O)/C=C/c2ccc(OCc3ccccc3)c(OC)c2)c1 951278 IEVHQRYFGWWBCK-WYMLVPIESA-N 417.461 4.713 0 50 HJAA COc1cc(NC(=O)COc2ccc(Cl)cc2)ccc1NC(=O)c1cccs1 1068065 RUVNFUKJQNOCHE-UHFFFAOYSA-N 416.886 4.680 0 50 HJAA Cc1cc(C)c(N2C(=O)c3ccc(C(=O)Nc4cc(C)ccc4O)cc3C2=O)c(C)c1 1175122 WUMGIOWIVPSLSX-UHFFFAOYSA-N 414.461 4.679 0 50 HJAA O=C(Nc1ccc(-c2nc3ccccc3c(=O)o2)cc1)c1cccc(Br)c1 1178366 KPBPXOSMTRGMPV-UHFFFAOYSA-N 421.250 4.870 0 50 HJAA COC(=O)COc1ccc(-c2nnc(Nc3ccc(F)cc3)c3ccccc23)cc1 1261659 WLCYNAADSVKXBC-UHFFFAOYSA-N 403.413 4.731 0 50 HJAA O=C(CCCOc1ccc(Cl)cc1Cl)N1CCN(c2ccc(F)cc2)CC1 2063121 MLHGNSOMRCPHGF-UHFFFAOYSA-N 411.304 4.640 0 50 HJAA COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4F)nc3c2)cc1 2221724 XCYIDPSWOWTKTE-UHFFFAOYSA-N 421.453 4.769 0 50 HJAA CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)c1ccccc1Br 4867843 IQTLFPJKIMMLEO-UHFFFAOYSA-N 400.276 4.550 0 50 HJAA CN(Cc1c[nH]nc1-c1ccccc1)CC1CCN(CCc2ccc(F)cc2)CC1 12305410 ILQNKBRWLQFXCF-UHFFFAOYSA-N 406.549 4.602 0 50 HJAA O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)Nc1ccccc1C(F)(F)F 14137182 FVKJOMLSZHAQRA-UHFFFAOYSA-N 412.824 4.875 0 50 HJAA O=C1CC[C@@H](CCNCc2cccc(C(F)(F)F)c2)N1CCc1ccccc1F 14980195 HYPZABQOILGJGD-IBGZPJMESA-N 408.439 4.558 0 50 HJAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)C1CCN(C[C@H]2CCOC2)CC1 19741842 YMYATWKGFNDVKG-GOSISDBHSA-N 403.526 4.522 0 50 HJAA CCN(CC)CCCn1c(S)nnc1-c1ccc(COc2ccc(C)cc2C)o1 20605940 LGBAAXLBNIZSPY-UHFFFAOYSA-N 414.575 4.755 0 50 HJAA O=C(O)CC[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(OCc2ccccc2)cc1 33988977 YOJPXOLPAHAPAQ-ISKFKSNPSA-N 419.452 4.974 0 50 HJAA Cc1cc(NC(=O)c2sc3nc(-c4cccnc4)cc(C(F)(F)F)c3c2N)no1 65365548 HOGYVABHIYNDNF-UHFFFAOYSA-N 419.388 4.508 0 50 HJAA CCN1c2cc(C(=O)Nc3cccc(SC)c3)ccc2C(=O)N2CCCCC[C@H]21 169766028 LRXYKABHCAQJKL-NRFANRHFSA-N 409.555 4.843 0 50 HJAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)c2C(N)=O)C1 239128686 KQARDHCXFOGAFT-BPQIPLTHSA-N 410.583 5.130 0 50 HJAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 252202371 WNJXBOGCYMJUMP-VFRIJWLGSA-N 423.553 4.840 0 50 HJAA CC1=CC(C)(C)N2C(=O)[C@]3(SCC(=O)N3c3ccc(C)c(C)c3)c3cccc1c32 253495556 JFPGAZDKSDBVPK-XMMPIXPASA-N 404.535 4.778 0 50 HJAA CN(C(=O)c1cc(C2CC2)nc2ccc(F)cc12)[C@H]1CCCN(Cc2ccccc2)C1 470675088 PCAKGNHUSUWDMZ-NRFANRHFSA-N 417.528 4.988 0 50 HJAA O=C1CC[C@]2(CCCN(Cc3cccc(OCc4c(F)cccc4Cl)c3)C2)CN1 828256343 ZKWUMQQGSVCPND-HSZRJFAPSA-N 416.924 4.550 0 50 HJAA Cc1nn(C)c(C)c1/C=C1/C[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O 1857741740 IFDSJTUAVYQLDO-SSDFUYQESA-N 412.618 4.795 0 50 HJAA O=C(NC12CCC(F)(CC1)CC2)c1cc(-c2cccnc2)nc2onc(C3CC3)c12 1875258687 WFKATXGVJRIWFL-UHFFFAOYSA-N 406.461 4.707 0 50 HJAA C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)NC[C@H]1C(F)(F)C12CCOCC2 1875352071 SJDZJOVUPTVQIK-LAUBAEHRSA-N 414.496 4.646 0 50 HJAA Cc1cc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2-c2ccccc2)C3=O)no1 713377 QUCAXFPBJROSNV-UHFFFAOYSA-N 423.428 4.703 0 50 HJAA O=C(c1ccccc1)c1ccc2nc(-c3ccc(NC(=O)C(F)(F)F)cc3)[nH]c2c1 1010638 XUXKEYBDOYIRJM-UHFFFAOYSA-N 409.367 4.962 0 50 HJAA CCN(CC(=O)Nc1cccc2ccccc12)S(=O)(=O)c1ccc2ccccc2c1 1057289 HEGRXIPOOGSZDD-UHFFFAOYSA-N 418.518 4.642 0 50 HJAA CC(C)(C)c1ccc(O)c(NC(=S)NC(=O)c2ccc(Br)cc2)c1 1181022 ZLIKLKMVHPMFOW-UHFFFAOYSA-N 407.333 4.579 0 50 HJAA Cc1nn(C[C@@H](O)COc2ccc3ccccc3c2Cl)c(C)c1Br 2828900 KWAPULACBUISEI-CQSZACIVSA-N 409.711 4.509 0 50 HJAA COc1ccc(Cl)cc1NC(=O)Nc1ccc(I)cc1 2858104 JWCOACMSMNQURQ-UHFFFAOYSA-N 402.619 4.597 0 50 HJAA CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@H]1c1cccc(F)c1 4205956 CLNSHRKRWNOTNM-BJSUSPEWSA-N 408.473 4.625 0 50 HJAA Cc1ccc(-n2c([C@@H](C)Cn3nc(C)c(Br)c3C)n[nH]c2=S)c(C)c1 6626961 ROYGYEYQVFUMTL-LBPRGKRZSA-N 420.380 4.926 0 50 HJAA Cc1ccccc1-c1cccc([C@@H]2C[C@H]3CN(Cc4cccnc4)C(=O)[C@]34CCCN24)c1 11665490 UGUOATFCAKDZNL-MPYJOUPCSA-N 423.560 4.995 0 50 HJAA Cc1cc(C(=O)N(CC2CCN(Cc3ccccc3C)CC2)C[C@H]2CCCO2)c(C)o1 11770635 QURNPAAPHZZVCJ-XMMPIXPASA-N 424.585 4.738 0 50 HJAA Cc1ccc(CN2CCC(Oc3cccc(C(=O)NCCc4ccccc4)c3)CC2)o1 12052612 CDWOWBYWRCDCLS-UHFFFAOYSA-N 418.537 4.604 0 50 HJAA Cc1cccc(COc2nc3cc(C)ccc3cc2CNCc2cn(C)nc2C)c1 12247728 MKWXZWMLIBMBKA-UHFFFAOYSA-N 400.526 4.762 0 50 HJAA Cc1ccc([C@@H](C)CCN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)o1 12701469 CNXZVMATBICWJT-IBGZPJMESA-N 410.558 4.861 0 50 HJAA Cc1cc(C)n(-c2cccc(CN[C@@H](C)c3cnn(-c4cccc(F)c4)c3C)c2)n1 14957428 YFEVLPGZIFHNAE-SFHVURJKSA-N 403.505 4.973 0 50 HJAA CC(C)Cn1c(CNC(=O)c2cccs2)nnc1SCc1ccccc1Cl 14994164 GRZHEEIKGZAJBJ-UHFFFAOYSA-N 420.991 4.871 0 50 HJAA COc1ccccc1CCc1nc2ccccc2n1C1CCN(C(=O)C2CCC2)CC1 15008838 WGQHVMVXISOFPA-UHFFFAOYSA-N 417.553 4.794 0 50 HJAA CCc1ccccc1NC(=O)Nc1ccc(Nc2cc(-n3ccnc3)nc(C)n2)cc1 72115670 PAIYPKVGURXAOM-UHFFFAOYSA-N 413.485 4.921 0 50 HJAA COC(=O)[C@H](NC(=O)[C@@H]1C[C@H]1c1cc(Cl)cc(Cl)c1)[C@@H](C)c1ccccc1 247971593 DMRRQZOCACEOCW-MDVLYUJXSA-N 406.309 4.558 0 50 HJAA Cc1ccoc1C(=O)NCC1CCN(Cc2ccc([C@H]3CCCCO3)s2)CC1 885938866 CRGBNYAPDWOZJI-LJQANCHMSA-N 402.560 4.533 0 50 HJAA Cc1cccc([C@@H](O)CN(Cc2ccccc2)C(=O)NCCCc2cccc(O)c2)c1 1875263594 LKKCVWIRTHERCM-VWLOTQADSA-N 418.537 4.579 0 50 HJAA O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCC[C@H]1CC1CCCC1 1875342969 BHUHJZVEJHQDBX-FQEVSTJZSA-N 401.510 4.571 0 50 HJAA CN(C(=O)CCCCC(=O)N(C)[C@@H]1C[C@@H]1c1ccccc1)[C@@H]1C[C@H]1c1ccccc1 2325744200 COPSQBNAHXQCQR-UEQSERJNSA-N 404.554 4.576 0 50 HJAA c1ccc(CN2CCOC3(CCC(N[C@@H]4C[C@@H]5c6ccccc6CC[C@@H]54)CC3)C2)cc1 2325880065 SSOWTMLKYAKXOH-PBLBUGOSSA-N 416.609 4.908 0 50 HJAA COc1cc([C@H]2CC(=O)Nc3cc4c(cc32)OCCO4)ccc1OCc1ccccc1 816267 JTTNPCIGDLMFEC-GOSISDBHSA-N 417.461 4.520 0 50 HJAA Cc1c(Br)ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2)c1C 1072330 RLXFRESIRKLQMW-ZDUSSCGKSA-N 421.722 4.711 0 50 HJAA Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 4208806 UXLHLZHGQPDMJQ-QHCPKHFHSA-N 401.462 4.529 0 50 HJAA biogenic,in-vitro O=C(Nc1ccc(Cl)cc1)Nc1ccccc1NS(=O)(=O)c1cccs1 6147119 HPOIRMBDKLZAMR-UHFFFAOYSA-N 407.904 4.846 0 50 HJAA O=C(c1ccc(Oc2ccccc2)cc1)[C@H]1CCCN(C(=O)CCc2ccncc2)C1 11661134 IBEZGNSVEUPEIS-QFIPXVFZSA-N 414.505 4.928 0 50 HJAA Cn1ncc(Cl)c1[C@@H]1CCCCCN1C(=O)c1cc(-c2ccccc2F)no1 12119587 SMHFPPMOOQJQBB-KRWDZBQOSA-N 402.857 4.625 0 50 HJAA CC(C)c1cc(CN2CCC[C@H](CNC(=O)c3ccc(-c4ccccc4)cc3)C2)n[nH]1 12302224 ONDAFLVISSPMQQ-HXUWFJFHSA-N 416.569 4.842 0 50 HJAA COc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1 633424 NPZIRYQBCSKBDV-UHFFFAOYSA-N 416.502 4.678 0 50 HJAA O=C(N[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)c1cccs1 2885397 CTNNJXFWBPJBMJ-QGZVFWFLSA-N 404.413 4.877 0 50 HJAA COc1c(Cl)ccc2c(Cl)c(C(=O)NCC(=O)Nc3ccc(C)cc3)sc12 2890219 MIIKKDPWRHYVAF-UHFFFAOYSA-N 423.321 4.894 0 50 HJAA CCN(CC)CCOC(=O)c1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1 4834287 OOCYLWBBMJCVHU-UHFFFAOYSA-N 408.542 4.636 0 50 HJAA Cc1ccc(S(=O)(=O)Nc2nn(Cc3ccccc3Cl)cc2Cl)c(C)c1 6502355 WVZFGHBRNCGPCX-UHFFFAOYSA-N 410.326 4.656 0 50 HJAA O=C(CC[C@@H]1CCCN(Cc2ccccc2OC(F)F)C1)NCc1ccccc1F 11814187 JPCWFAULSIDQLE-KRWDZBQOSA-N 420.475 4.736 0 50 HJAA CCCO[C@H]1CCCN(C(=O)c2cccc(OC3CCN(C4CCCC4)CC3)c2)C1 11956544 AVODUMMCMJLVLM-DEOSSOPVSA-N 414.590 4.504 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCC[C@H](CCCO)C2)c(F)c1 12587935 KSZRHIAACLNEGY-LJQANCHMSA-N 423.532 4.672 0 50 HJAA O=C(Nc1ccc(NC(=S)NC(=O)c2cccs2)cc1)c1cc2ccccc2o1 16448599 GQVSFPNOFQHOJH-UHFFFAOYSA-N 421.503 4.873 0 50 HJAA Cc1ccc(-c2n[nH]c(C)n2)c(NC(=O)CN2Cc3ccccc3-c3ccccc3C2)c1 487431521 QNWJZWFTLGYKKO-UHFFFAOYSA-N 423.520 4.710 0 50 HJAA COc1ccc(Cl)cc1NS(=O)(=O)c1cc(C)c(Br)cc1C 1875324608 FPFFMNSWOZWJSR-UHFFFAOYSA-N 404.713 4.529 0 50 HJAA Cc1cc(C)cc([C@@H](NC(=O)C[C@H](c2ccc(Cl)cc2)C(F)(F)F)C(=O)O)c1 2325877607 VQAWWUANGVNTEA-SJLPKXTDSA-N 413.823 4.935 0 50 HJAA O=C(CCCN1CCc2ccccc2[C@@](O)(c2ccccc2)C1)c1ccc(F)cc1 890013 JWZRVYDLYIOJEI-SANMLTNESA-N 403.497 4.583 0 50 HJAA CCc1cc(-c2n[nH]c(C(F)(F)F)c2-c2cnn(-c3ccccc3)c2)c(O)cc1O 1184825 SYPDFZFBWMKTGW-UHFFFAOYSA-N 414.387 4.922 0 50 HJAA CC(C)(C)c1cc(Br)ccc1OCC(=O)Nc1ccc2c(c1)OCCO2 1771568 VKAJBAWUCVXGBJ-UHFFFAOYSA-N 420.303 4.535 0 50 HJAA Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2)cc1C 2300224 YYHBLJWQWYUXJP-UHFFFAOYSA-N 402.479 4.633 0 50 HJAA Cc1cccnc1-c1cccc2c1O[C@@H](CNC(=O)C1(c3ccc(Cl)cc3)CC1)C2 11838655 JUJCOPCFXDDNDH-HXUWFJFHSA-N 418.924 4.862 0 50 HJAA COc1ccc2cc(C(=O)[C@H]3CCCN(C(=O)c4csc(C(C)=O)c4)C3)ccc2c1 12019942 YIDRMIZVHHMXRI-IBGZPJMESA-N 421.518 4.848 0 50 HJAA COc1cccc(-c2cccc(NC(=O)C3CCN(Cc4cccnc4)CC3)c2)c1 12304834 UXNWLBYKGPDBFM-UHFFFAOYSA-N 401.510 4.608 0 50 HJAA O=C(CC[C@@H]1CCCN(Cc2cccn2-c2cccnc2)C1)Nc1ccccc1F 12306733 AJXFWUWGIBELOH-IBGZPJMESA-N 406.505 4.642 0 50 HJAA COc1cc(C)c(-c2nc(CN3CCC([C@@H](O)c4cccnc4)CC3)c(C)o2)cc1C 20406492 ONTVEMDGIZMLOB-XMMPIXPASA-N 421.541 4.616 0 50 HJAA Cc1ccccc1-c1ncc(CN2CCC[C@H](N(C)CCc3ccccc3)C2)cn1 20599785 RASOROYACSYFHL-DEOSSOPVSA-N 400.570 4.591 0 50 HJAA O=C(Nc1ccc(Oc2cccc(Cl)c2)cc1)[C@H]1[C@H]2C=C[C@H]([C@H]1C(=O)O)[C@@H]1C[C@@H]21 229836160 GTXOYGYFQVPDTR-HXIANDDZSA-N 409.869 4.840 0 50 HJAA CC(C)[C@H](C(=O)NCc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)n1cncn1 2325701009 KEQDHZZMLUHFCV-LJQANCHMSA-N 418.419 4.603 0 50 HJAA CCC[C@@H]1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3C)c2C(N)=O)C1 656001 CHCIKFDINJKDCC-CYBMUJFWSA-N 420.962 4.731 0 50 HJAA Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccccc4)o3)C2=O)c1 1167733 FBUVXWJEHXSTCR-MOSHPQCFSA-N 418.474 4.930 0 50 HJAA Cc1ccc(C2=N/C(=C/c3cccc(OC(=O)c4cccc(F)c4)c3)C(=O)O2)cc1 1167896 NNURDRIGYABKTK-FYJGNVAPSA-N 401.393 4.698 0 50 HJAA CCn1c(SCC(=O)c2c(C)cc(C)cc2C)nc2sc(C)c(C)c2c1=O 2371411 YSAYMMYGNSXBFL-UHFFFAOYSA-N 400.569 4.995 0 50 HJAA COc1c(F)c(F)c(C(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)c(F)c1F 4195627 CAAYKWSQNAIJKW-UHFFFAOYSA-N 417.318 4.707 0 50 HJAA aggregator O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)c1sc2ccccc2c1Cl 4488291 DCLQBWAKVAUECS-ZDUSSCGKSA-N 414.914 4.716 0 50 HJAA COc1cc2ccccc2cc1C(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 4573519 YCHNUSSTNQJMFB-UHFFFAOYSA-N 404.554 4.575 0 50 HJAA COc1ccc(Oc2cc(C(=O)O)c(C(=O)O)cc2Oc2ccc(OC)cc2)cc1 5360366 CEESUQYGCLOCCK-UHFFFAOYSA-N 410.378 4.685 0 50 HJAA COC(=O)c1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccccc4)=NN23)cc1 5676396 FQFSWMFYGOCLPN-QPPBQGQZSA-N 414.461 4.724 0 50 HJAA Cc1ccc(-c2cn3c(C(=O)N4CCCC[C@H]4CCn4cccn4)csc3n2)cc1 11936612 YRJSOXUTSDZDJL-IBGZPJMESA-N 419.554 4.653 0 50 HJAA Oc1cc(-c2ccccn2)cc2c1OCCN(Cc1cccc(C(F)(F)F)c1)C2 12243021 IMHLYTMIVBXAJK-UHFFFAOYSA-N 400.400 4.868 0 50 HJAA COc1ccccc1CCC(=O)N(Cc1cc2ccc(C)cc2nc1N(C)C)C1CC1 12454017 KWYCPIRDNSEXCQ-UHFFFAOYSA-N 417.553 4.742 0 50 HJAA Cc1ccccc1C[C@@]1(CO)CCCN(C(=O)c2[nH]c3c(C)ccc(C)c3c2C)C1 12570768 SRUBOHZQYNSGKR-SANMLTNESA-N 404.554 4.859 0 50 HJAA CC1=C(C)C[C@@H](C(=O)Nc2sccc2C(=O)Nc2ccccc2F)[C@H](C(=O)O)C1 17090607 XNYRIWJDRNQUAC-HUUCEWRRSA-N 416.474 4.525 0 50 HJAA CCn1c(SCc2nc(-c3cccs3)no2)nnc1-c1c[nH]c2ccccc12 18188099 PFUKMVHTMUPUMZ-UHFFFAOYSA-N 408.512 4.850 0 50 HJAA COC(=O)c1ccc(CN2CCC[C@@H](c3[nH]ncc3-c3c(F)cccc3F)C2)cc1 20208565 IBBBFVSKOAGFBQ-QGZVFWFLSA-N 411.452 4.521 0 50 HJAA CN(C)CCC[C@@]1(c2ccccc2)C(=O)N(N(C)Cc2ccccc2)c2ccccc21 96027487 BHOAZPAQFNWNSU-MHZLTWQESA-N 413.565 4.708 0 50 HJAA CCOC(=O)[C@]12C(=O)Oc3ccc4ccccc4c3[C@@H]1[C@@]2(CC)C(=O)c1ccccc1 100174370 KFUVAVPTEKAKJX-NYMACZPPSA-N 414.457 4.685 0 50 HJAA CC[C@@]12C[C@H]3C[C@@](O)(C1)C[C@@](C(=O)N(Cc1cccnc1)Cc1ccsc1)(C3)C2 952869855 NLWJGSPWDKWFIE-GNLZIIPMSA-N 410.583 4.783 0 50 HJAA Cc1cc2c(cc1C)[C@H](N(C(=O)c1ccc(-c3ncnn3C)cc1)C1CC1)CCCO2 1875391803 ATYOCGSGGUKQIO-JOCHJYFZSA-N 416.525 4.617 0 50 HJAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCN(C(=O)c2cccs2)CC1 784026 AVWPGYCIVAMIQD-UHFFFAOYSA-N 416.852 4.911 0 50 HJAA COC(=O)c1ccc([C@H]2CC(=O)Nc3c2cc(Br)c2ccccc32)cc1 801146 JNZHJNVULVZWRQ-MRXNPFEDSA-N 410.267 4.863 0 50 HJAA biogenic,in-vitro CCC(=O)Oc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(F)(F)F)oc2c1 939986 GGMDVQFGFCXEOA-UHFFFAOYSA-N 422.355 4.811 0 50 HJAA biogenic CC(=O)Nc1cccc(C(=O)OCc2ccc(C(=O)Oc3ccc(Cl)cc3)cc2)c1 1074209 PFQIDZPZYCNFEF-UHFFFAOYSA-N 423.852 4.875 0 50 HJAA COc1ccc(CSCC(=O)Nc2ccc(Br)c(Cl)c2)cc1 1118727 XNTIOKVNKFVLOD-UHFFFAOYSA-N 400.725 4.983 0 50 HJAA COCCOC(=O)c1c(C)oc2ccc(OCc3ccc(Br)cc3)cc12 1797681 OCJOAKVBKXNYGT-UHFFFAOYSA-N 419.271 4.886 0 50 HJAA biogenic O=[N+]([O-])C(=C(NCc1ccccc1)NCc1ccccc1)C(Cl)=C(Cl)Cl 1856741 MGBZQQZTZQNXSX-UHFFFAOYSA-N 412.704 4.897 0 50 HJAA COc1ccc(C(=O)Nc2cc(C)c(I)cc2C)cc1Cl 2857018 VKPVVIIRRMCPAA-UHFFFAOYSA-N 415.658 4.822 0 50 HJAA O=c1c2ccccc2nc(/C=C/c2ccccn2)n1-c1ccc(Br)cc1 4855826 NOCHARYECOZHIM-JLHYYAGUSA-N 404.267 4.714 0 50 HJAA COc1ccc(NC(=O)[C@@H]2CC23CCN(Cc2cccc(F)c2F)CC3)cc1Cl 12244727 SQNCFSABTSSQDV-INIZCTEOSA-N 420.887 4.868 0 50 HJAA CC[C@@H]1CCCCN1C(=O)c1cc(C)ccc1OC1CCN(Cc2ccncc2)CC1 12436358 XQFSULJPDRRKMB-JOCHJYFZSA-N 421.585 4.838 0 50 HJAA C[C@@H](CNC(=O)c1ccccc1F)Oc1cccc(CN(C)Cc2ccsc2)c1 12454490 ZKHWIKFXMGZGQJ-KRWDZBQOSA-N 412.530 4.717 0 50 HJAA O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)Nc1ccccc1Br 13745689 QWTXIUZFNXUOLN-UHFFFAOYSA-N 402.292 4.719 0 50 HJAA CSc1ccc(C(=O)[C@H]2CCCN(C(=O)CCc3c[nH]c4ccccc34)C2)cc1 14966648 CQMTWZUAAFSNAR-IBGZPJMESA-N 406.551 4.944 0 50 HJAA Cc1noc(C)c1[C@H](C)C(=O)N(Cc1ccc2c(c1)OCO2)[C@@H]1CCC[C@@H](C)[C@@H]1C 229344697 FGESCXLLCXDJMD-NARAOEGZSA-N 412.530 4.977 0 50 HJAA O=C(NC[C@@H]1CCCO1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 239284743 BZDAXARBZUSXCH-OFPNQISFSA-N 402.538 4.892 0 50 HJAA Cc1ccc2c3c1C(=O)C(=O)N3C(C)(C)C=C2CN1CCC(Cc2ccccc2)CC1 334160467 FGLZZGCFDRDTNM-UHFFFAOYSA-N 414.549 4.655 0 50 HJAA O=C(NC1CC(F)(F)C1)c1cc(-c2ccncc2)nc2ccc(Br)cc12 760655731 PNPXBUJWPNVMBP-UHFFFAOYSA-N 418.241 4.587 0 50 HJAA Cc1nc2c(c(C(F)(F)F)n1)C[C@@H](C(=O)OCC[C@@H]1CC[C@@H]3C[C@H]1C3(C)C)CC2 1875343451 JMDUATGZWINBIY-LJIGWXMPSA-N 410.480 4.914 0 50 HJAA COC(=O)c1ncc(NC(=O)N[C@@H](c2ccc(CC(C)C)cc2)C2CC2)cc1Cl 1875362209 VYPPYHJWCVQGMO-IBGZPJMESA-N 415.921 4.993 0 50 HJAA Nc1c(Cl)cc(C(=O)N[C@@H](CC(=O)O)c2cc(Cl)cc(Cl)c2)cc1Cl 2325876822 BVHRGCIUOMAGHY-ZDUSSCGKSA-N 422.095 4.828 0 50 HJAA Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)c(Cl)c2)c(C)c1 806953 OHAPCPFRDXCYMP-UHFFFAOYSA-N 413.949 4.514 0 50 HJAA C[C@@H](C(=O)c1ccc(Cl)cc1)[C@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21 1064583 ONXLJFSRGCHBIJ-UPCLLVRISA-N 405.881 4.593 0 50 HJAA O=C(N[C@@H](Oc1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccco1 1103181 ZGROPAWZMJIVSV-LBPRGKRZSA-N 413.482 4.547 0 50 HJAA CSc1ccc([C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)OC3)cc1 1430550 MLNZWRGHQGMKTJ-MRXNPFEDSA-N 419.424 4.759 0 50 HJAA O=C(NCc1cccnc1)c1cc(-c2cccc(Br)c2)nc2ccccc12 2503165 XBXXHEMXMHOAID-UHFFFAOYSA-N 418.294 4.989 0 50 HJAA O=C1C[C@@H](c2ccc(OCc3cccc(F)c3)cc2)c2c(c3ccccc3[nH]c2=O)O1 4629512 RVXISVPPAWLVOG-FQEVSTJZSA-N 415.420 4.687 0 50 HJAA COc1ccccc1OCc1cc(C(=O)NC(c2ccccc2)c2ccccc2)no1 11997162 KAVTYEGQKKGINM-UHFFFAOYSA-N 414.461 4.782 0 50 HJAA CSc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)/C=C/c2ccccc2)CC3)cc1 12166218 HKDZXDLASDEGLS-JYNAJPCDSA-N 406.551 4.689 0 50 HJAA Cc1ccc(C2(c3noc(CN4CCC(Oc5cccnc5)CC4)n3)CCCC2)cc1 12306393 BOYHFQSWYPBSPF-UHFFFAOYSA-N 418.541 4.677 0 50 HJAA C[C@H]1CCC[C@@H](C)N1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccccc1)N2 13630102 COSYEDSFRVNBRT-KKBFJZEXSA-N 406.452 4.947 0 50 HJAA COC(=O)c1c(NC(C)=O)c2cc(N[C@H](C)CC(C)C)cnc2n1CCC(C)C 14541412 KAXQBMQFXLSFIT-OAHLLOKOSA-N 402.539 4.674 0 50 HJAA CN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc(O)cc2)CC1 14999719 SMXIYVHVPGBWLA-HHHXNRCGSA-N 415.581 4.743 0 50 HJAA O=c1c2ccccc2nc2sc(CCCOc3ccc(Cl)cc3Cl)nn12 17083327 MBGSRFLNLHXNRZ-UHFFFAOYSA-N 406.294 4.623 0 50 HJAA CCOc1ccccc1N/C=C1/C(=O)N(c2ccccc2OC)C(=O)c2ccccc21 18144975 JSMRCCRMNRQYOD-KNTRCKAVSA-N 414.461 4.734 0 50 HJAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)C1CCN(C[C@@H]2CCOC2)CC1 19741840 YMYATWKGFNDVKG-SFHVURJKSA-N 403.526 4.522 0 50 HJAA CC(C)CNc1ncnc2c1sc1nc(N3CCCC3)c3c(c12)CC(C)(C)OC3 20057231 WKRTVVJCJYHYAZ-UHFFFAOYSA-N 411.575 4.759 0 50 HJAA O=C(CCc1nnc(CCCc2ccccc2)o1)N1CCC[C@@H](c2ccccc2)C1 39536953 KKPOJOSLNRZQPY-JOCHJYFZSA-N 403.526 4.584 0 50 HJAA Cc1ccc(OCc2nc(CNCc3noc(-c4ccccc4C)n3)cs2)cc1 170611900 ZRKKEWVZUKRHNN-UHFFFAOYSA-N 406.511 4.679 0 50 HJAA Cc1nc(-c2ccc(F)cc2)sc1[C@H](C)NC(=O)c1ncoc1[C@@H]1CCCO1 170627084 NVWDZFZIRDBACR-NHYWBVRUSA-N 401.463 4.588 0 50 HJAA COc1ccccc1[C@]1(O)[C@H](C)[C@@H](c2ccccc2)N(C)[C@@H](c2ccccc2)[C@H]1C 239339141 LTBHDKLBZYZJDK-QNJZRNLLSA-N 401.550 5.583 0 50 HJAA COc1ccc([C@H](C(C)C)N2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)cc1OC 252537182 KOTPLUZQGAFTLN-NRFANRHFSA-N 406.486 4.539 0 50 HJAA Cn1c(C(=O)N2CCc3c(cnn3-c3ccccc3)C2)cc2cc(C(F)(F)F)ccc21 463365714 BJRUEDYKUQZUOF-UHFFFAOYSA-N 424.426 4.581 0 50 HJAA Cc1nn(C)c(C)c1[C@H](NC(=O)CCCOc1cccc2ccccc12)C(F)(F)F 471137383 PMZOLSURSUQEBY-NRFANRHFSA-N 419.447 4.769 0 50 HJAA Cc1nc(-c2ccc(F)cc2)sc1C(=O)OCc1ccccc1NC(=O)C1CC1 1437253863 PWSUAIHJXKZCIA-UHFFFAOYSA-N 410.470 4.963 0 50 HJAA N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@H](c1ccc(Cl)cc1)c1ccccc1C1CC1 1875345491 ZEOREOVAGMKBSP-KKUQBAQOSA-N 420.984 4.827 0 50 HJAA CC(C)(c1ccc(NC(=O)N2CCC[C@H]2c2cc(F)ccc2F)cc1)S(C)(=O)=O 2325818669 QDJGSTFHZNOPAG-IBGZPJMESA-N 422.497 4.614 0 50 HJAA COC(=O)c1cc(Br)ccc1NC(=O)c1ccc(Cl)c(Cl)c1 942056 UXHWWNKXKXPUBT-UHFFFAOYSA-N 403.059 4.795 0 50 HJAA COc1ccccc1CCNC(=O)c1ccc(COc2ccc3c(c2)CCC3)cc1 1144621 JBMQMYZPSDHIGU-UHFFFAOYSA-N 401.506 4.735 0 50 HJAA CCOC(=O)c1cc(-c2ccc(I)cc2)nc2ccccc12 2955537 MKNJZAPLWGKCEH-UHFFFAOYSA-N 403.219 4.683 0 50 HJAA COc1ccc(/C=C\C(=O)N(C)C23CC4CC(CC(C4)C2)C3)cc1Br 6490365 PZXUCHSYEAQYDD-XQRVVYSFSA-N 404.348 4.898 0 50 HJAA Cc1ccc2c(C)c(C(=O)N3CCC[C@@H](Nc4ccc5c(c4)OCCO5)C3)oc2c1 11938505 UBMZJMMZACRTNF-GOSISDBHSA-N 406.482 4.538 0 50 HJAA COc1ccc(CN(C)[C@H](c2ccccc2)c2nnnn2-c2ccccc2C)cc1C 55447647 NOIOTXMHRFONQN-XMMPIXPASA-N 413.525 4.509 0 50 HJAA CCCC[C@H](CC)[C@@H]1[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)[C@@H]2ON1c1ccccc1 226909550 QGBCDYBRZMPPGI-XSEFMFLKSA-N 406.526 4.890 0 50 HJAA CC[C@H](C)[C@@H](NC(=O)C1(c2ccc(OC)cc2)CCOCC1)c1nc2ccccc2[nH]1 252536284 IBNFVIAQJZNQJP-HTAPYJJXSA-N 421.541 4.523 0 50 HJAA C[C@H](NC(=O)NCC1CCN(c2ccncc2)CC1)c1cc(Cl)ccc1Cl 489046100 MUDQTLXHFFPYNK-AWEZNQCLSA-N 407.345 4.665 0 50 HJAA CC(C)(C)C(=O)Nc1ccc(NC(=O)CCc2nc(-c3ccco3)no2)cc1Cl 828047877 XXSDVNQPPYZRGL-UHFFFAOYSA-N 416.865 4.539 0 50 HJAA CCOC(=O)c1cc(C(=O)c2ccc(OC)cc2OC)n2c1ccc1cc(C)ccc12 633144 DSMBQAARXBXUEL-UHFFFAOYSA-N 417.461 4.826 0 50 HJAA CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3OC)C(=O)[C@H]12 1092522 HSUROSTUASOEOM-ZCOIRKDISA-N 409.485 4.656 0 50 HJAA biogenic O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=S)N1c1ccccc1 1130746 LXOZEAWFTNVFPH-GMAHTHKFSA-N 409.514 4.816 0 50 HJAA biogenic,in-vitro CC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)c2cccc(Br)c2)c1 1180532 HFVUQJIROAOPOK-NSHDSACASA-N 407.333 4.795 0 50 HJAA CSc1nnc2c(n1)O[C@@H](c1ccccc1F)Nc1ccc(Br)cc1-2 2073683 KCPKIPVOJOBFDF-HNNXBMFYSA-N 419.279 4.665 0 50 HJAA O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3cc(F)ccc3F)N3CCC[C@@]123 11711092 AYSCKRCIBCVZFH-LVWPNOBMSA-N 402.872 4.556 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3)cc2CN(C)Cc2nccs2)c(F)c1 12315661 NGSPLRUNKBKHMK-UHFFFAOYSA-N 408.502 4.776 0 50 HJAA C[C@H](CNC(=O)c1ccccc1F)Oc1cccc(CN(C)Cc2ccsc2)c1 12454492 ZKHWIKFXMGZGQJ-QGZVFWFLSA-N 412.530 4.717 0 50 HJAA COc1ccc(C(=O)N2CCCC2)c(OC2CCN(Cc3cc(C)ccc3C)CC2)c1 12718950 LUELCQUQADCYHK-UHFFFAOYSA-N 422.569 4.591 0 50 HJAA OCc1ccc(-c2c(-c3ccccc3)ncn2C[C@@H](c2ccco2)N2CCCC2)o1 65385848 RAJUNSCSFBWOBF-FQEVSTJZSA-N 403.482 4.733 0 50 HJAA O=C1C[C@@H](c2noc(-c3cccc(OC(F)(F)F)c3)n2)CN1c1ccc(Cl)cc1 169755234 GQPOLWQQDBEBEQ-GFCCVEGCSA-N 423.778 4.809 0 50 HJAA COc1ccc(NC(=O)c2cc3n(n2)C[C@H](c2ccc(Cl)cc2)OC3)cc1Cl 169759791 HAXKWJZSIVQFQN-LJQANCHMSA-N 418.280 4.722 0 50 HJAA CC[C@@H]1CCCN(C(C)(C)CNC(=O)Nc2cccc(C[S@@](=O)C(C)(C)C)c2)C1 170629380 DQPBNQAYCKPZGS-LDLUVENISA-N 421.651 4.756 0 50 HJAA CC(C)(O)c1nnc(NCc2c(Cl)cccc2OCc2ccccc2Cl)o1 225568846 MEHOJHAIPYVPBM-UHFFFAOYSA-N 408.285 4.795 0 50 HJAA Cn1ccnc1SC[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 253499728 UWCHXMLXDXSLPL-OCWLEOMPSA-N 418.647 4.647 0 50 HJAA Cc1ccccc1NCN1C(=O)S/C(=C\c2cccc(Br)c2)C1=O 334162959 JGGUQPVWPQMISO-YBEGLDIGSA-N 403.301 4.863 0 50 HJAA C[C@H]1CN(Cc2cccc(CNC(=O)c3cc4cc(C(C)(C)C)ccc4[nH]3)c2)CCO1 1442110494 VXDCRVOTWJUUKH-SFHVURJKSA-N 419.569 4.616 0 50 HJAA CCCOc1cc(S(=O)(=O)Nc2cnc3ccccc3c2)ccc1Br 1875324646 HDSYEZAWZYBUDL-UHFFFAOYSA-N 421.316 4.587 0 50 HJAA O=C(Oc1ccc2c(=O)c(-c3ccccc3)coc2c1)c1cc2ccccc2oc1=O 645462 QVAFQTLPFGNJFC-UHFFFAOYSA-N 410.381 4.786 0 50 HJAA NC(=O)c1c(NC(=O)/C=C/c2ccc(Br)cc2)sc2c1CCCCC2 1112836 IYCIICDWBRSUSO-DHZHZOJOSA-N 419.344 4.530 0 50 HJAA COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)COc2cccc(C)c2)cc1 1159048 HGTVSHYLYZZKAT-UHFFFAOYSA-N 415.445 4.998 0 50 HJAA Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCc4cccs4)c3n2)cc1 1217148 HDASIIZLXXKQLP-UHFFFAOYSA-N 416.428 4.715 0 50 HJAA COC(=O)c1sc2nc(-c3ccccc3)nc(Nc3nc(C)cc(C)n3)c2c1C 1408026 NAACUQDUWJVQGQ-UHFFFAOYSA-N 405.483 4.604 0 50 HJAA CC(C)CN(CC(C)C)C(=O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)O 4952108 WEHGXEFRQQZVBQ-ZQHBMWIYSA-N 405.538 4.735 0 50 HJAA COc1cc(CNC2CCCCC2)cc(Cl)c1OCC(=O)Nc1ccccc1 5027741 ALHHXLUTGXPLGK-UHFFFAOYSA-N 402.922 4.788 0 50 HJAA Cc1nc(Nc2nc3ccccc3o2)ncc1C(=O)Nc1ccccc1C(F)(F)F 8974656 NFUVKINFNJQJER-UHFFFAOYSA-N 413.359 4.941 0 50 HJAA CCN(CC1CCN(CCc2ccccc2C)CC1)C(=O)c1ccc(OC)c(F)c1 12580908 LRHAXCCAYSNHJT-UHFFFAOYSA-N 412.549 4.560 0 50 HJAA CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccccc1I 12957436 OLSDDNDJGXNWIZ-UHFFFAOYSA-N 419.259 4.968 0 50 HJAA COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2CCCC2)cc1 16194616 UYYMYQYSLSHVCJ-UHFFFAOYSA-N 424.353 4.729 0 50 HJAA CCc1cccc(CC)c1NC(=O)c1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 18148912 PLQJMFHKHHNQDD-NHCUHLMSSA-N 404.510 4.743 0 50 HJAA CSc1ncc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2cccc(O)c2)cn1 19226901 YAEFBUXBARGXLL-QFIPXVFZSA-N 402.523 4.533 0 50 HJAA O=C(c1ccc2[nH]ccc2c1)N1CCC(CO)(Cc2ccccc2C(F)(F)F)CC1 20996596 SMYCUIPNMBNSLQ-UHFFFAOYSA-N 416.443 4.644 0 50 HJAA Cc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(C)o3)N3CCC(C)CC3)no2)cc1 21659866 OAKUPMXFTNYUKM-NRFANRHFSA-N 407.514 4.754 0 50 HJAA CC1(C)C[C@H](NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)C[C@@](C)(CNC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)C1 239275042 BCUCJWQATQBQSA-AVHOODBMSA-N 414.634 4.676 0 50 HJAA CC1(C)COc2c(CN3CCC[C@H]3c3nc(-c4ccccn4)no3)cc(Cl)cc21 1506415490 YLTKAQWCVVSYEQ-SFHVURJKSA-N 410.905 4.792 0 50 HJAA Cn1cc(NC(=O)c2csc(-c3cc4ccccc4o3)n2)c(-c2ccccn2)n1 1875261984 ZTRGMCLONSVOPZ-UHFFFAOYSA-N 401.451 4.604 0 50 HJAA Cc1ccc(N2CCC[C@@]3(CCCN3C(=O)c3cc(F)cc(Cl)c3)C2=O)cc1 2356152209 SYRYUOXFYPRHGX-JOCHJYFZSA-N 400.881 4.589 0 50 HJAA O=C1CN(C(=O)c2ccccc2)[C@@H](c2ccccc2)c2cc(Br)ccc2N1 758706 OXAUSTVMMAEMQF-NRFANRHFSA-N 421.294 4.633 0 50 HJAA Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccccc2C(F)(F)F)cc1C 1148720 LNLWJYWMWQRXSB-UHFFFAOYSA-N 420.460 4.942 0 50 HJAA CCOc1ccc(C(=O)Nc2cc(OC)c(NC(=O)c3ccccc3)cc2OC)cc1 1151619 ACDOETSDOVRQGL-UHFFFAOYSA-N 420.465 4.607 0 50 HJAA COc1ccc(CNC(=O)c2cc(-c3cccs3)nc3ccccc23)c(OC)c1 4881653 AWRWMDQJDPTYLQ-UHFFFAOYSA-N 404.491 4.911 0 50 HJAA O=C(Nc1ccccc1Oc1cccnc1)[C@H]1CCCN(CCc2ccccc2)C1 11821698 UMDWUBFPGJPKCT-NRFANRHFSA-N 401.510 4.767 0 50 HJAA Cc1ccc(C)c(-c2n[nH]cc2CN2CCC[C@@](CO)(Cc3ccccc3C)C2)c1 15068386 ZOEGUHLNRALRLO-AREMUKBSSA-N 403.570 4.819 0 50 HJAA COc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2ccc(F)cc2)cc1 239403354 RVQGFBUOVYBCBN-URXFXBBRSA-N 404.441 5.085 0 50 HJAA Cc1nc([C@@H](C)N2CCC[C@@](O)(c3ccccc3)CC2)oc1-c1ccc(Cl)cc1 241383462 MVMCQKXKAMRFEU-KOSHJBKYSA-N 410.945 5.738 0 50 HJAA Cn1cc(CCC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)c2ccccc21 252516654 VSQLAKXXNNBBMF-OFVRDSRKSA-N 417.597 4.533 0 50 HJAA biogenic O=C(c1ccc(N2CCCC2)c(Cl)c1)N(Cc1ccsc1)C[C@H]1CCCO1 828152534 UNBZOKWBLZSAHU-GOSISDBHSA-N 404.963 4.823 0 50 HJAA CCC(CC)c1nc(-c2cc(C)nc3ccnn23)n(CCOc2ccc(Cl)cc2)n1 1875348575 VXIKCRAXYCIDHK-UHFFFAOYSA-N 424.936 4.932 0 50 HJAA Cc1cc(=N[C@@H](C)CCc2ccc3c(c2)OCO3)[nH]c2ccc(Br)cc12 2325853158 FZNFDGVHZDINBC-AWEZNQCLSA-N 413.315 4.890 0 50 HJAA CCOc1cc(C(=O)NC(=S)Nc2ccc(C)c(C)c2)cc(OCC)c1OCC 724551 FKIADFCXMTZYAU-UHFFFAOYSA-N 416.543 4.626 0 50 HJAA CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3OC)C(=O)[C@H]12 1092523 HSUROSTUASOEOM-ZOVQAKDCSA-N 409.485 4.656 0 50 HJAA biogenic COc1ccc(-c2nc(Nc3ccc(Br)cc3)sc2CC(=O)O)cc1 1177838 MNMUOGHAGBOZHS-UHFFFAOYSA-N 419.300 4.952 0 50 HJAA COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1cccs1 1186755 PITGAQXEOAEJST-UHFFFAOYSA-N 409.492 4.692 0 50 HJAA O=C(O)C[C@H](Cc1ccccc1F)NC(=O)OCC1c2ccccc2-c2ccccc21 2385932 QGZZXPYYCHIOHR-KRWDZBQOSA-N 419.452 4.750 0 50 HJAA CCCCOC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc2c1CCCC2 2764615 LZHWXMZQCVGBAR-UHFFFAOYSA-N 417.527 4.853 0 50 HJAA CC(C)C(=O)Nc1ccc2oc(-c3cccc(I)c3)nc2c1 2978368 XCORGXZVSBOHGE-UHFFFAOYSA-N 406.223 4.694 0 50 HJAA COc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)NCCCc2ccccc2)c(C)c1C 12099638 WQNZOEPZJJZNGT-XMMPIXPASA-N 420.597 4.663 0 50 HJAA CC[C@H](Nc1ncnc2sc(C(=O)NCc3ccccn3)c(C)c12)c1cccs1 14887668 OXHFBLLEFHJJMB-HNNXBMFYSA-N 423.567 4.949 0 50 HJAA CSCCNC(=O)c1sc2ncnc(N[C@H]3CCCc4ccccc43)c2c1C 14953585 VSHIPEIKIHUVCI-INIZCTEOSA-N 412.584 4.582 0 50 HJAA O=C(CCC1CCN(Cc2cccc3c2OCO3)CC1)Nc1ccc(F)c(Cl)c1 15069110 JCJZQUDIYGWISS-UHFFFAOYSA-N 418.896 4.839 0 50 HJAA COC(=O)c1ccc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2cccc(C)n2)cc1 19939473 WDIWDCBKFBREMZ-VWLOTQADSA-N 411.505 4.806 0 50 HJAA Clc1ccc([C@@H]2Cn3nnc(-c4nc(-c5ccccc5Cl)no4)c3CO2)cc1 169758223 NTDRONXJFZYLPW-INIZCTEOSA-N 414.252 4.573 0 50 HJAA COc1ccc(-c2noc([C@@H](NC(=O)c3cccc4ccccc34)C(C)C)n2)cc1 238882052 CBOBHVDBJZJIDH-NRFANRHFSA-N 401.466 5.026 0 50 HJAA Fc1ccc(-c2csc(-c3nccn3C3CCN(C[C@H]4CCCO4)CC3)n2)cc1 1857688100 UEPLENNIXFKGBR-LJQANCHMSA-N 412.534 4.629 0 50 HJAA Brc1ccc(-c2csc3ncnc(-n4nnc5ccccc54)c23)cc1 628373 LVVAKSBUEOTAAX-UHFFFAOYSA-N 408.284 4.855 0 50 HJAA aggregator O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)NCc1ccc(F)cc1 883810 QFNOUVKNGQLJKR-UHFFFAOYSA-N 421.419 4.710 0 50 HJAA O=C(O)c1ccc(CSc2nnc(COc3ccc(Cl)cc3Cl)o2)cc1 979318 YXEQVFLGSOQPJN-UHFFFAOYSA-N 411.266 4.946 0 50 HJAA Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)o1 1133190 VCEALEWOHVJBJD-SANMLTNESA-N 411.457 4.749 0 50 HJAA Cc1c(Cc2ccccc2)sc(NC(=O)COc2ccc(C(C)C)cc2)c1C(N)=O 2851428 SQTLCOZTTGNGER-UHFFFAOYSA-N 422.550 4.887 0 50 HJAA O=C1OC2(c3cc(Cl)c(O)cc3Oc3cc(O)c(Cl)cc32)c2ccccc21 4261850 VFNKZQNIXUFLBC-UHFFFAOYSA-N 401.201 4.973 0 50 HJAA in-vitro O=C(CC[C@H]1CCCN(C(=O)Cc2ccc(-c3ccccc3)cc2)C1)N1CCCC1 12709563 BPVLPJKHTHHUMC-JOCHJYFZSA-N 404.554 4.537 0 50 HJAA Cc1c(Cl)cccc1NC(=O)c1cc(C(=O)Nc2cccc(Cl)c2C)n(C)n1 20617491 JWZMQILJDWGCOI-UHFFFAOYSA-N 417.296 4.848 0 50 HJAA CCn1c(CN(CC2CCN(C3CCCC3)CC2)C[C@@H]2CCCO2)nc2ccccc21 91575977 IDRXOYLEWCRVEC-QHCPKHFHSA-N 424.633 4.692 0 50 HJAA Cc1nn(C)c(C)c1/C=C1\C[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1O 118921902 IFDSJTUAVYQLDO-UOOXUFRGSA-N 412.618 4.795 0 50 HJAA CC[C@H](NC(=O)c1c(F)c(F)c(C(=O)N[C@H](CC)C(C)C)c(F)c1F)C(C)C 170610268 TVKFJDIRXKMZFL-TXEJJXNPSA-N 404.448 4.572 0 50 HJAA Cc1ccc(-c2cc(NC(=O)c3ccc(S(=O)(=O)c4ccccc4)s3)on2)cc1 1857800990 YAUCUABXJOZERW-UHFFFAOYSA-N 424.503 4.797 0 50 HJAA CC[C@H](NC(=O)CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)c1n[nH]c(C)n1 2325740523 QUYVRZBGWHXKOP-IBGZPJMESA-N 423.467 4.740 0 50 HJAA CCc1ncsc1-c1nc(CC2CC2)nn1-c1ccc(C)c(Br)c1 2325840336 YKQDWSOFHIBRBK-UHFFFAOYSA-N 403.349 4.977 0 50 HJAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCc5ccccc54)c3n2)cc1 815332 XXZFOSUHQKMANL-UHFFFAOYSA-N 404.420 4.845 0 50 HJAA Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)ccc1Cl 1050650 MXAIDNZQUOEIJY-UHFFFAOYSA-N 406.935 4.512 0 50 HJAA COc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)cc1Br 1149885 QCIZNLBGNUAKAN-SECBINFHSA-N 405.317 4.548 0 50 HJAA COc1ccccc1NC(=O)Nc1nnc(-c2ccc(Br)cc2)s1 1300279 VSDVDWSNHBELQQ-UHFFFAOYSA-N 405.277 4.620 0 50 HJAA CCc1cccc2c(C(=O)C(F)(F)F)cn(CC(=O)Nc3cccc(OC)c3)c12 2838586 DAJFRSWBCCFFLI-UHFFFAOYSA-N 404.388 4.596 0 50 HJAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)N3CCN(C4CCCCC4)CC3)c2c1 2867549 CVQZNUKOQXMVOO-UHFFFAOYSA-N 414.553 4.696 0 50 HJAA CN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 5068662 ICIQCAYJIWQTQT-UHFFFAOYSA-N 420.962 4.618 0 50 HJAA Cc1c(Br)c(C(F)F)nn1[C@@H](C)C(=O)NC12CC3CC(CC(C3)C1)C2 6526899 CIRFXZOLAHQFJH-DJCSNXPJSA-N 416.310 4.538 0 50 HJAA CO[C@H]1[C@H](NC(=O)c2ccsc2)c2ccccc2C12CCN(CC=C(C)C)CC2 12131496 YPONLONOYZPVSG-YADHBBJMSA-N 410.583 4.548 0 50 HJAA COc1ccc(N[C@@H]2CCCN(C(=O)c3ccc(-c4ccc(OC)cc4)o3)C2)cc1 12448839 NLTCRTIFKMWSPO-LJQANCHMSA-N 406.482 4.681 0 50 HJAA S=C(NCCc1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19956862 SUKWJNKOGMNONN-UHFFFAOYSA-N 415.606 4.511 0 50 HJAA COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(C)cc2C)cc1 245311111 MKTCJRDZURCFKV-DFCKQENNSA-N 422.569 4.619 0 50 HJAA CN1CCC2(CC1)C[C@H](NC(=O)c1cc(-c3ccccc3)ns1)c1ccccc1O2 468479668 QRSNMJCWBNBEAD-FQEVSTJZSA-N 419.550 4.528 0 50 HJAA NC(=O)c1ccccc1NC(=O)c1ccc(COc2ccc(Cl)cc2Cl)cc1 999775 UCOZJMXNIPETPD-UHFFFAOYSA-N 415.276 4.924 0 50 HJAA CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2c(Cl)cccc2Cl)NC(=O)N1 1156738 FAYAWIWZFWTITH-INIZCTEOSA-N 410.688 4.913 0 50 HJAA COc1ccc(Nc2nnc(-c3cc4cc(Cl)ccc4oc3=O)s2)cc1OC 1184481 QLMCFPUBZATSIW-UHFFFAOYSA-N 415.858 4.726 0 50 HJAA COc1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)OCC(Cl)=C(Cl)Cl)cc1 1233708 UZBLTEVAHYRCJJ-UONOGXRCSA-N 418.704 4.645 0 50 HJAA CC(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(C)cc2C)C3=O)cc1 1438063 CCYKCBBRAISDDE-UHFFFAOYSA-N 400.434 4.855 0 50 HJAA CCN(C[C@@H]1CCCN(CCc2cccc(F)c2)C1)C(=O)CCc1ccc(F)cc1 11840097 DQFWNALALDRNAS-JOCHJYFZSA-N 414.540 4.701 0 50 HJAA CSc1cccc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)c1 12442476 NGRFHYVYBJQRNF-HARLFGEKSA-N 412.986 5.000 0 50 HJAA O=C(c1nc2sccn2c1CN1CCCC[C@@H]1CCc1ccccc1)N1CCCC1 12445069 DOFNBLMYXBHVHS-HXUWFJFHSA-N 422.598 4.619 0 50 HJAA COc1ccc(-c2ccccc2NC(=O)[C@H]2CCCN(Cc3ccccn3)C2)cc1 12449077 HLKCNWSWAKYUBC-FQEVSTJZSA-N 401.510 4.608 0 50 HJAA CCN(c1ccsc1C(=O)N[C@@H]1CCCC[C@H]1C)S(=O)(=O)c1ccc(C)cc1 245247961 ZVZHTHCMYIYRAK-SJLPKXTDSA-N 420.600 4.580 0 50 HJAA CC(C)c1noc(CCCN2CC(O)=C(c3nc(-c4ccccc4)cs3)C2=N)n1 252571324 XTVDUADZTZSGAG-UHFFFAOYSA-N 409.515 4.511 0 50 HJAA C[C@@H](c1ccncc1)N1CCC(NC(=O)N2CCC[C@H](c3ccccc3)CC2)CC1 439197914 BNXSKMPDLFAXAB-REWPJTCUSA-N 406.574 4.586 0 50 HJAA O=C(C[C@@H](c1cccs1)n1cccc1)NCCCOc1cccc2cccnc12 496110867 KIGNBVMUGWHGTR-IBGZPJMESA-N 405.523 4.663 0 50 HJAA CNC(=O)c1cc(N2CC(O)=C(c3nc(-c4ccccc4)cs3)C2=N)ccc1Cl 1848443884 SZYOGICABYMBMD-UHFFFAOYSA-N 424.913 4.590 0 50 HJAA O=C(Nc1ccc2c(c1)OC(F)(F)O2)N[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl 2325854621 MWGBFIIHEYAGPQ-WCQYABFASA-N 401.196 4.993 0 50 HJAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCc5ccccc54)c3n2)cc1 815398 IGMVCGRRTSXZBI-UHFFFAOYSA-N 420.419 4.545 0 50 HJAA COC(=O)c1c(NC(=O)[C@H]2[C@H](C=C(Cl)Cl)C2(C)C)sc2c1CCCC2 826648 UWSZYVGOHAUBPU-IINYFYTJSA-N 402.343 4.943 0 50 HJAA COc1ccc([C@@H](CCN2C(=O)c3ccccc3C2=O)[C@H]2CCOC(C)(C)C2)cc1 892512 CSELFABKMWUWRS-AZUAARDMSA-N 407.510 4.670 0 50 HJAA Cc1cc(C)cc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)O)ccc3c2=O)c1 956366 WQLAMMJZVNGEKU-UHFFFAOYSA-N 408.328 4.684 0 50 HJAA COC(=O)c1sccc1NC(=S)Nc1ccc(Br)cc1Cl 1117737 UWXQPCVVXZNAIT-UHFFFAOYSA-N 405.726 4.760 0 50 HJAA O=C(NCc1ccccc1)c1ccc(S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 1143065 OSUIHKJACKMONV-UHFFFAOYSA-N 420.317 4.756 0 50 HJAA COc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 2585869 GXOCWIPOYXOZAF-QHCPKHFHSA-N 417.461 4.750 0 50 HJAA in-vitro CCn1cc(Cl)c(CN(C)C(=O)c2cc(-c3ccc(Cl)cc3Cl)on2)n1 2799819 RCPGJMBWQQYGNM-UHFFFAOYSA-N 413.692 4.790 0 50 HJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC3CCCCC3)ccc2Cl)cc1 3105395 CQHZYXWRKMRCCF-UHFFFAOYSA-N 406.935 4.512 0 50 HJAA COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN(Cc3cccnc3)C2)cc1 12308049 DINPTYXSOTYZGG-OAQYLSRUSA-N 401.510 4.608 0 50 HJAA S=C(NCCc1ccccc1)Nc1ccn(Cc2ccc(Cl)c(Cl)c2)n1 13330360 SYIFZHOZMJYUFR-UHFFFAOYSA-N 405.354 4.767 0 50 HJAA O=C(O)c1cc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)ccc1Cl 13522242 KFJXRBOAMJVJNS-UHFFFAOYSA-N 424.909 4.683 0 50 HJAA CN1CCN(C(=O)c2c(-c3ccc(Cl)cc3)c3cc(Cl)ccc3n2C)CC1 19894331 FSEUEPQVTKTUDO-UHFFFAOYSA-N 402.325 4.540 0 50 HJAA CSc1ccc(C(=O)[C@H]2CCCN(Cc3cnc(N4CCCC4)s3)C2)cc1 20536718 LIBATAOQIXVEMT-KRWDZBQOSA-N 401.601 4.560 0 50 HJAA Cc1ccccc1-n1c(/C=C2/C(=O)N(C(C)C)c3ccccc32)nc2ccccc2c1=O 32618009 YZPZEMOKLRMIHY-LTGZKZEYSA-N 421.500 4.990 0 50 HJAA COc1ccc(C2(C(=O)N3CCC[C@H]3c3nc(-c4ccccc4Cl)no3)CC2)cc1 169754567 PWKHSTNWZZWGPS-IBGZPJMESA-N 423.900 4.794 0 50 HJAA Cc1cc(NC(=O)N[C@H](C)c2cccc3ccccc23)ccc1N1C(=O)CCC1=O 170626303 RHABYYXJJLJRPJ-MRXNPFEDSA-N 401.466 4.684 0 50 HJAA COc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2ccc(Cl)cc2)cc1 239386727 QEESWAQDXJEJPT-URXFXBBRSA-N 420.896 5.600 0 50 HJAA C[C@H]1CC[C@@H](C)CN1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 245240759 SJUIOMIHNPPKAB-OAOQPFQOSA-N 406.452 4.804 0 50 HJAA Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)Nc3ncc(-c4ccccc4)cn3)c12 484703288 SFTSBTJRVVKJKJ-UHFFFAOYSA-N 420.476 4.653 0 50 HJAA C[C@@H](NC(=O)NCC1CCN(c2ccncc2)CC1)c1cc(Cl)ccc1Cl 488578050 MUDQTLXHFFPYNK-CQSZACIVSA-N 407.345 4.665 0 50 HJAA CCCOc1ccc(NC(=O)[C@H]2CCCCN2C(=O)c2ccccc2)cc1Cl 917782435 GEXAHSHKFXUFEG-LJQANCHMSA-N 400.906 4.762 0 50 HJAA CC(=O)Nc1ccc(C(=O)N2CCC[C@H](COc3ccccc3C)C2)c(Cl)c1 1506399051 JKEUNWNMLRHZAV-KRWDZBQOSA-N 400.906 4.538 0 50 HJAA C[C@@H]1C[C@H](c2ccsc2)CN1C(=O)c1c[nH]cc1-c1cnn(-c2ccccc2)c1 1875260202 RHQLUEOBBGWTMG-AEFFLSMTSA-N 402.523 4.947 0 50 HJAA O=C(c1ccccc1F)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N1[C@H]2CC1CCCCC1 2356147652 HUVCBBBMVQQSCH-FUKQBSRTSA-N 412.549 4.638 0 50 HJAA O=C(Nc1ccc(Br)cc1Br)c1ccc(Br)o1 647427 WKDUVIHHHSMOAH-UHFFFAOYSA-N 423.886 4.819 0 50 HJAA CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(Cl)cc1Cl 681336 DVPNZQPRTDBFRV-UHFFFAOYSA-N 413.374 4.813 0 50 HJAA CCc1cc(=O)oc2cc(OCc3cc(OC)c(OC)c(OC)c3)c(Cl)cc12 950428 MJZNOZVHDXEMHG-UHFFFAOYSA-N 404.846 4.614 0 50 HJAA biogenic CCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCCCC2)cc1Cl 1133388 SHNUQFIRXUYVIG-UHFFFAOYSA-N 417.962 4.856 0 50 HJAA COc1ccc(C(=O)COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)cc1 1168291 YUFDDXBLIYMSQG-UHFFFAOYSA-N 414.457 4.963 0 50 HJAA O=C(CSc1nccc(C(F)(F)F)n1)N(Cc1ccccc1)c1ccccc1 2731225 UAZSISPGBLOSFT-UHFFFAOYSA-N 403.429 4.821 0 50 HJAA COc1cc(-c2nc3c4c5c(sc4ncn3n2)C[C@H](C)CC5)ccc1OC(F)F 2790776 HDSDCWZXFUXSRH-SNVBAGLBSA-N 416.453 4.741 0 50 HJAA CCCCN(Cc1ccccc1)C(=O)C1CCN(Cc2ccc(OC)cc2OC)CC1 4662617 MPHSDZYXSDHUFC-UHFFFAOYSA-N 424.585 4.745 0 50 HJAA COc1cc(C)ccc1OCCCOc1ccc(C)cc1I 4701765 TWTSOLKHQMOTIA-UHFFFAOYSA-N 412.267 4.765 0 50 HJAA CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2c(Cl)cccc2Cl)NC(=S)N1 5059451 BJZAXZOXPGOKCI-MRXNPFEDSA-N 410.301 4.564 0 50 HJAA Cc1ccc(C(=O)N/C(=C\c2ccc(C(C)C)cc2)C(=O)NCc2ccncc2)cc1 6275944 AGKUWNGRODHXHN-JLPGSUDCSA-N 413.521 4.601 0 50 HJAA CC(C)N(C)C(=O)c1cc(NC(=O)c2ccccc2)cc2ncn(C3CCCC3)c12 11880664 SNAPIBBSWRZBSW-UHFFFAOYSA-N 404.514 4.884 0 50 HJAA Cc1cccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccc(F)cc3)c(N(C)C)nc12 12078040 HQUPBAIPEWQBMU-QFIPXVFZSA-N 421.516 4.570 0 50 HJAA Cc1ccsc1C(=O)N(CCN1CCCCC1)C[C@@H]1CCCN(C2CCCC2)C1 12713263 ZYFHVVUJNAEANV-OAQYLSRUSA-N 417.663 4.639 0 50 HJAA O=C(Oc1ccccc1N1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccc(Cl)cc1Cl 13845382 SHWITYWDEVEQAD-OKILXGFUSA-N 418.276 4.892 0 50 HJAA CCOC(=O)C[C@H]1CCCCN1Cc1nc(NCc2cccs2)c2ccccc2n1 15005607 CHIQZBBCUZOUGB-QGZVFWFLSA-N 424.570 4.611 0 50 HJAA CC[C@H](Nc1ncnc2sc(C(=O)NCc3cccnc3)c(C)c12)c1cccs1 15005714 SHZAMDRLAOQBOU-HNNXBMFYSA-N 423.567 4.949 0 50 HJAA Cc1noc([C@H](C)N(C)Cc2cc3cc4c(cc3nc2-c2ccc(F)cc2)OCO4)n1 72477550 RKAFNMUPAHYPLA-ZDUSSCGKSA-N 420.444 4.654 0 50 HJAA O=C(Nc1nn(Cc2ccccc2)c2cccc(Oc3cccnc3)c12)c1ccon1 77392850 CBBFVFZJNMKMDY-UHFFFAOYSA-N 411.421 4.512 0 50 HJAA O=C(Nc1cccc(-c2cccs2)c1)N1CC(n2cc(-c3ccccc3)nn2)C1 170595864 KHNZGXAVBITCQZ-UHFFFAOYSA-N 401.495 4.762 0 50 HJAA C[C@H](NC[C@H](O)COc1ccccc1OC(F)F)[C@H]1CCC[C@H]1c1ccccc1 1875338594 DCOSZNNEUQBCOB-FFGOWVMKSA-N 405.485 4.590 0 50 HJAA CC[C@@H](C)n1ncc(N2C(=O)[C@@H](c3cc(Cl)cc(Cl)c3)N(CC)C2=O)c1C 2325722920 SMPMWUSWDVGXKX-PIGZYNQJSA-N 409.317 4.999 0 50 HJAA COc1cc2ncnc(Nc3ccc(NC(=O)c4ccccc4)cc3)c2cc1OC 590935 IMYVCWQAHSYYOO-UHFFFAOYSA-N 400.438 4.643 0 50 HJAA in-vivo CCOC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc2c1CCCCCC2 1200117 QWPNVUHWPJJBTM-UHFFFAOYSA-N 417.527 4.853 0 50 HJAA Nc1c(C(=O)c2cccc(Br)c2)sc2nc(-c3cccnc3)ccc12 1472211 MUEJOAJJUJFCPH-UHFFFAOYSA-N 410.296 4.934 0 50 HJAA CCCOc1ccc(/C=C/C(=O)Nc2ccc(I)cc2)cc1 1778016 QXXYMASPLZPCKP-LFYBBSHMSA-N 407.251 4.732 0 50 HJAA O=C(Nc1ccc(F)c(Cl)c1)c1ccccc1NS(=O)(=O)c1ccccc1 5051323 VHWFUVKSSBPSEP-UHFFFAOYSA-N 404.850 4.532 0 50 HJAA COc1ccccc1C(=O)NC[C@H](C)Oc1cccc(CN(C)Cc2ccsc2)c1 11973745 DIYKCLKPRKVIOK-SFHVURJKSA-N 424.566 4.586 0 50 HJAA CCc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)NCc2ccccc2C(F)(F)F)o1 12097220 FXSUBNDIZHKFBO-HXUWFJFHSA-N 420.475 4.779 0 50 HJAA C[C@@](O)(COc1ccccc1)c1ccc2c(c1)CN(Cc1ccc(F)cc1)CCO2 12130685 VCQJLZYLYNSMSV-RUZDIDTESA-N 407.485 4.507 0 50 HJAA O=C(Nc1cccc(-c2ccco2)c1)C1CCN(Cc2ccc3c(c2)CCO3)CC1 12836490 VHYQGEWOUJGDSZ-UHFFFAOYSA-N 402.494 4.732 0 50 HJAA O=C(CC1(n2cccc2)CCSCC1)N1CCCC[C@H]1c1nc2ccccc2[nH]1 252503367 VCTJBQVLVWTLFV-FQEVSTJZSA-N 408.571 4.731 0 50 HJAA O=C(Nc1ncc(-c2ccccc2)cn1)C1(c2cc(F)cc(C(F)(F)F)c2)CC1 484692596 XOHBPIUAUDOEGG-UHFFFAOYSA-N 401.363 4.972 0 50 HJAA Cc1noc(C)c1CSc1ccccc1C(=O)NC[C@H]1CCN(c2ccccc2)C1 498245617 ZHNCZMMXZRJFTN-LJQANCHMSA-N 421.566 4.840 0 50 HJAA C[C@H](NC(=O)c1cc2oc(Br)cc2[nH]1)c1cccc(N2CCCC2)c1 1875311378 XERFLBFAHBALGG-LBPRGKRZSA-N 402.292 4.615 0 50 HJAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)N2CCCC2)C1 643921 SYEIERVPFCPBDN-CQSZACIVSA-N 400.544 4.980 0 50 HJAA COC(=O)c1c(NC(=O)c2ccoc2C)sc(C(=O)Nc2ccc(C)cc2)c1C 1001904 UMJKGPRBCBFCCI-UHFFFAOYSA-N 412.467 4.558 0 50 HJAA O=C(Nc1nccs1)c1cc(-c2cccnc2)nc2ccc(Br)cc12 1074094 OYWNAGWAVOHNGV-UHFFFAOYSA-N 411.284 4.768 0 50 HJAA COc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2C)c1 1174293 LPHXOFDYYVLLHE-UHFFFAOYSA-N 417.490 4.939 0 50 HJAA Cc1cccc(NC(=S)NCC2CCN(C(=S)Nc3cccc(C)c3)CC2)c1 2747782 PDEGORKBTOPGRH-UHFFFAOYSA-N 412.628 4.699 0 50 HJAA O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1cc2ccccc2oc1=O 2761268 LBKFCRJOYRACCO-UHFFFAOYSA-N 421.456 4.576 0 50 HJAA Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](C1CC1)N2C(=O)c1cc(-c2cccs2)on1 2803005 AKFXAMXYHRGOSQ-CZUORRHYSA-N 422.432 4.841 0 50 HJAA COc1ccc(NC(=O)CSCc2ccc(Br)cc2)cc1Cl 2882110 YCNQZCFLVNIBST-UHFFFAOYSA-N 400.725 4.983 0 50 HJAA O=C(CSCc1c(F)cccc1Cl)N1CCN(c2cccc(Cl)c2)CC1 2882827 XKWWUPFHUDCSMC-UHFFFAOYSA-N 413.345 4.715 0 50 HJAA CCOP(=O)(OCC)[C@@H](NC(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl 2900812 VJRANCOXRCWJKJ-CYBMUJFWSA-N 402.642 4.687 0 50 HJAA COc1ccc(/C=C/C(=O)Nc2scc(-c3cccs3)c2C(=O)O)cc1OC 3170838 MBQBLPWLCUBZBW-SOFGYWHQSA-N 415.492 4.844 0 50 HJAA COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(F)cc4)cc3n2)cc1Cl 4723351 YHSBPARYJYYXOJ-UHFFFAOYSA-N 410.836 4.782 0 50 HJAA CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@@H](CNC(=O)Cc2cccs2)C3)c1 12035265 OTVIFSMGBYTUIU-GOSISDBHSA-N 423.509 4.728 0 50 HJAA O=C(CC1=CCCCC1)N1CCOc2ccc([C@H](O)CCc3ccccc3)cc2C1 15008052 MLVGQHXEVMOJCW-XMMPIXPASA-N 405.538 4.964 0 50 HJAA O=C(NC[C@H](C(=O)O)c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 221538010 MRKNBVBFPVLABO-NRFANRHFSA-N 405.425 4.533 0 50 HJAA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(Oc2ccc(Br)cc2)cc1 247706471 FGBVKXWLWDKMKY-MBZVMHRFSA-N 410.267 4.553 0 50 HJAA C[C@@H](NC(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)c1ccccc1Cl 248380003 OQIMFYMOSACETL-UZLBHIALSA-N 414.933 4.516 0 50 HJAA O=C(c1sccc1-c1ccc(F)cc1)N1CCN(Cc2ccc(Cl)nc2)CC1 734786983 ZMHMZVWRYJIBOV-UHFFFAOYSA-N 415.921 4.561 0 50 HJAA O=C(N[C@@H]1CCOC2(CCSCC2)C1)c1cc(-c2ccco2)nc2ccccc12 771471990 WDPGUDGVVIKJHK-MRXNPFEDSA-N 408.523 4.669 0 50 HJAA C[C@H]1CCCCC[C@H]1NC(=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 1875261027 KWOAYFDJFHJAST-QFBILLFUSA-N 414.575 4.737 0 50 HJAA CSc1nnc2c(n1)O[C@H](c1ccsc1)Nc1ccc(Br)cc1-2 713126 OAAJBBJWUPOSQA-CYBMUJFWSA-N 407.318 4.588 0 50 HJAA Cc1cc(C)cc(OCc2nc(-c3ccc(I)cc3)no2)c1 1062594 PTCFXBUGZCIZDQ-UHFFFAOYSA-N 406.223 4.537 0 50 HJAA CCOC(=O)c1c(NC(=S)N[C@H](C)[C@@H]2CCCO2)sc(C)c1-c1ccccc1 1120127 LBXLURHKWBPKOB-CJNGLKHVSA-N 418.584 4.754 0 50 HJAA Cc1cc(=O)oc2cc(OCc3ccc(S(=O)(=O)Cc4ccccc4)cc3)ccc12 1125226 GYIIYVKNJWDOEI-UHFFFAOYSA-N 420.486 4.654 0 50 HJAA CC1=C(C(=O)Nc2cccc(C)c2C)[C@@H](c2c(Cl)cccc2Cl)NC(=O)N1 1156935 YQIIDYQODKWQQV-SFHVURJKSA-N 404.297 4.877 0 50 HJAA Cc1cc(I)ccc1NC(=O)c1ccc(Br)cc1 1230821 UMOGHQMNSOUAEO-UHFFFAOYSA-N 416.056 4.614 0 50 HJAA CN(CCCC(=O)Nc1cccc2ccccc12)S(=O)(=O)c1ccc(Cl)cc1 2690170 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CN(Cc1cnn(-c2cccc(Cl)c2)c1)C(=O)COc1ccc2ccccc2c1 2325720473 GTDJXOYTWDEWRP-UHFFFAOYSA-N 405.885 4.716 0 50 HJAA COc1ccc(C)cc1C(=O)COC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1 2325729828 KZHLEKALVFVQDE-JXMROGBWSA-N 421.424 4.769 0 50 HJAA NC(=O)c1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1 998434 ZAWOEMILFIBXEJ-UHFFFAOYSA-N 401.853 4.906 0 50 HJAA O=C(Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1cncc(Br)c1 1155130 LITMSWUSKKXGEU-UHFFFAOYSA-N 410.227 4.610 0 50 HJAA COc1cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)ccc1OCc1ccccc1F 1192368 FHMLLUWNAALVFJ-JAIQZWGSSA-N 421.399 4.897 0 50 HJAA CCOc1ccc(-c2nn3c(-c4ccccc4Br)nnc3s2)cc1 2874578 FPVQLFZMRILWGR-UHFFFAOYSA-N 401.289 4.681 0 50 HJAA COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(C)c4)nc3c2)cc1 2979130 IGSHSOZTUFHPGW-UHFFFAOYSA-N 417.490 4.939 0 50 HJAA COc1ccc(/C=C/C(=O)N(Cc2cc3ccc(C)cc3nc2N(C)C)C2CC2)cc1 12245939 BCNNALJLEKQXFM-RIYZIHGNSA-N 415.537 4.822 0 50 HJAA CC1CCN(C(=O)CC[C@H]2CN(Cc3ccc4ccccc4c3)CC[C@H]2N(C)C)CC1 12280783 LZSSOUFNXUTLTR-IZZNHLLZSA-N 421.629 4.631 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN(C)Cc2nc(C)c[nH]2)cc1F 12297916 AHDDBLNLKFTEFZ-UHFFFAOYSA-N 419.504 4.659 0 50 HJAA COc1cc([C@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)cc(OC)c1OC 12403990 NKIZUUDAMWOGNX-CJFMBICVSA-N 416.477 4.955 0 50 HJAA COc1ccc(-c2nc(CN(C)[C@H](C)c3nc(C)cs3)c(C)o2)c(OC)c1C 12744906 WHELIISKEUKKPL-CQSZACIVSA-N 401.532 4.934 0 50 HJAA CC(C)(C)c1ccc(OCCCOc2ccc(/C=C3\SC(=N)NC3=O)cc2)cc1 23128378 HLJSMUDJCXINFW-HKWRFOASSA-N 410.539 4.971 0 50 HJAA FC(F)Oc1cc(Cl)ccc1C1=C[C@@H](c2ccc(Cl)cc2)n2nnnc2N1 101185532 FNHFTJUDMKUTLR-AWEZNQCLSA-N 410.211 4.637 0 50 HJAA CCn1c(S[C@H](C)c2nnc(-c3ccccc3F)s2)nnc1-c1ccncc1 170600459 DBXSMYQUKIFGDB-GFCCVEGCSA-N 412.519 4.871 0 50 HJAA O=C(N[C@@H]1CC2(CCC2)Oc2ccccc21)N1C[C@H](c2ccccc2)[C@@H]2COCC[C@@H]21 806955439 RZYZEVLHPDHRBK-ACESQOTJSA-N 418.537 4.647 0 50 HJAA Cc1nc(-c2nc[nH]n2)sc1C(=O)Nc1cccc(CCCc2ccccc2)c1 1875255908 LKFLBDAIICUDRN-UHFFFAOYSA-N 403.511 4.664 0 50 HJAA COc1ccccc1NC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCC2 722335 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COc1ccc([C@H]2Cn3nc(-c4nc(-c5ccc(SC)cc5)no4)cc3CO2)cc1 263617883 QERVNRCLHCZCAS-HXUWFJFHSA-N 420.494 4.602 0 50 HJAA O=C(Nc1cc(Br)cnc1OCC(F)(F)F)c1ccccc1Cl 303569486 MNPKULZYTVMFEH-UHFFFAOYSA-N 409.589 4.691 0 50 HJAA Cc1ccc(-c2cccc(C(=O)NCCc3nc(O)c4c(C)c(C)sc4n3)c2)o1 670441767 LKAXIZDXCKULRX-UHFFFAOYSA-N 407.495 4.555 0 50 HJAA CC(C)Oc1ccc(Cl)cc1CN1C[C@H](Cc2ccnc3ccccc23)[C@@H](O)C1 1615737244 QRCKSPFOMSXCPI-MBSDFSHPSA-N 410.945 4.711 0 50 HJAA COc1cc(NC[C@@H](O)Cn2c3ccccc3c3ccccc32)c(OC)cc1Cl 1775971087 FFVVZOGIANMILR-OAHLLOKOSA-N 410.901 4.938 0 50 HJAA COc1cc(OC)cc(C(=O)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)c1 1176628 FRKRRTWILRYWOG-UHFFFAOYSA-N 410.857 4.862 0 50 HJAA CCOC(=O)c1c(-c2cccc(C)c2)csc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 4647123 LEEADSBKBGVHNS-CVEARBPZSA-N 413.495 4.506 0 50 HJAA CC(C)OC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 5727283 HYEXJGHCCCQSNE-CVEARBPZSA-N 413.495 4.586 0 50 HJAA CCc1ccc(-c2cc(C(=O)N3N=C(C)C[C@@]3(O)C(F)F)c3ccccc3n2)cc1 6359262 RKTHBIACSLRJJC-HSZRJFAPSA-N 409.436 4.640 0 50 HJAA CN(Cc1cn(-c2ccc(F)cc2)nc1-c1ccccc1Cl)Cc1nccn1C 12301719 GDBYXRVBVZOZOQ-UHFFFAOYSA-N 409.896 4.697 0 50 HJAA CCc1cc([C@@H]2CCCN2C(=O)c2cc(-c3ccc(Br)cc3)on2)on1 33269921 AJJJHDXPLPSDIN-INIZCTEOSA-N 416.275 4.632 0 50 HJAA CC[C@@H](NC(=O)C1CCN(Cc2ccccc2Cl)CC1)c1ccc(OC)cc1 44936293 TXCWTIAZVWIAFZ-JOCHJYFZSA-N 400.950 4.828 0 50 HJAA CC(C)c1cccc(C(C)C)c1NC(=O)N(Cc1ccncc1)C[C@@H]1CCC(=O)N1 1506415402 XVHWUFYKAJRLGR-IBGZPJMESA-N 408.546 4.641 0 50 HJAA CC[C@@H](NC(=O)c1cc2cc(Br)cc(C)c2[nH]1)[C@H](O)c1ccccc1F 2325850691 FMZUOFZWRPKUSX-VQIMIIECSA-N 419.294 4.620 0 50 HJAA O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1)c1ccco1 802895 LXCKGVWSUULABJ-UHFFFAOYSA-N 411.266 4.640 0 50 HJAA CC(=O)n1cc(/C=C2\N=C(c3cccc4ccccc34)OC2=O)c(-c2ccccc2)n1 824639 BWBZCFYDDAFUAL-HMAPJEAMSA-N 407.429 4.708 0 50 HJAA O=C(CN1CCc2ccccc2C1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 1148601 KTOYFKDFSMIBCY-UHFFFAOYSA-N 404.897 4.568 0 50 HJAA C[C@@H]1Cc2ccccc2N1C(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 2778160 GMWXGWSZLSJLKZ-GFCCVEGCSA-N 412.371 4.600 0 50 HJAA Cc1cccc(C)c1NC(=S)NC[C@H](C)NC(=S)Nc1c(C)cccc1C 2873713 NLRNRQVQKWKYFH-KRWDZBQOSA-N 400.617 4.582 0 50 HJAA COc1cccc(NC(=O)Cc2c(OC)ccc3cc(Br)ccc23)c1 2883715 NNCJOKIFDWSBED-UHFFFAOYSA-N 400.272 4.801 0 50 HJAA CCOc1cc(/C=C2/N=C(c3cccc(C)c3)OC2=O)ccc1OC(=O)c1ccco1 2979740 RAICMZIBZYDZDR-QGOAFFKASA-N 417.417 4.550 0 50 HJAA COc1ccc(-c2nc(CN(C)Cc3nc4ccccc4s3)c(C)o2)c(OC)c1 12432544 UIWBVMBCVPMNFJ-UHFFFAOYSA-N 409.511 4.909 0 50 HJAA COC(=O)c1cc(C)sc1NC(=O)Nc1c(C)nn(Cc2ccccc2C)c1C 13331486 URUMGPHWOPZXIK-UHFFFAOYSA-N 412.515 4.657 0 50 HJAA COc1cc(CN[C@@H](C)c2cnn(-c3ccc(F)cc3F)c2C)c(Cl)cc1O 19731143 QHZBGEUQJRQPGH-NSHDSACASA-N 407.848 4.677 0 50 HJAA CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257347978 AELZDZIWKOZSSW-NZIDIZIFSA-N 418.574 4.709 0 50 HJAA O=C(NCC(Cc1ccccc1)Cc1ccccc1)N[C@@H]1CCCc2nc(O)ccc21 467798754 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CCOc1cc(CN(C)C(=O)c2cc(C)sc2NC(=O)C(C)(C)C)ccc1OC 55253768 GMTOFLMJQNJXEY-UHFFFAOYSA-N 418.559 4.721 0 50 HJAA O=S(=O)(Nc1ccccc1CNCc1cccc2ccccc12)c1ccccc1 170600329 ZHWZSBPRARAJDJ-UHFFFAOYSA-N 402.519 4.930 0 50 HJAA CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253612521 UVOTXHBDYFWIBF-NBBWDSKESA-N 416.558 4.629 0 50 HJAA C[C@@H](NC[C@@H](CO)Cc1cc(F)c(F)c(F)c1)c1cccc(-c2ccncc2)c1 447607123 PYDHJTZCRKIEMI-WBVHZDCISA-N 400.444 4.668 0 50 HJAA CCOc1cc(C(=O)N(C)C)ccc1NC(=O)N1C[C@H](c2ccccc2)[C@@H]2CCC[C@@H]21 477108221 MNMBPTOSTRQVCP-VWPQPMDRSA-N 421.541 4.587 0 50 HJAA O=C(N[C@H]1CCCN(Cc2cccc(O)c2)C1)c1ccccc1-c1ccc(F)cc1 826596037 JDTQMCNXCLPZJP-NRFANRHFSA-N 404.485 4.593 0 50 HJAA O=C(c1csc(CC(F)(F)F)n1)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822802 PSPYJVOPTQBTNA-UHFFFAOYSA-N 404.841 4.585 0 50 HJAA CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2Cl)NC(=O)N1 799786 KGIQZIRHHSPVLS-INIZCTEOSA-N 410.688 4.913 0 50 HJAA CCOC(=O)[C@]1(CC)C[C@@](C)(c2csc(Nc3ccccc3Cl)n2)OC1=O 819876 HKWSHDBAKRETSE-OALUTQOASA-N 408.907 4.662 0 50 HJAA O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N2)N1CCCc2ccccc21 865853 QNXQADFILAGJGE-KBXCAEBGSA-N 416.403 4.729 0 50 HJAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3ccccc3)c2C(N)=O)C1 1002409 JMHRCFPGXYSPBY-CYBMUJFWSA-N 402.585 4.729 0 50 HJAA CCc1ccc(OCC(=O)Nc2nc(SCc3ccc(F)cc3)ns2)cc1 1441039 JKKDERRPTAHGHQ-UHFFFAOYSA-N 403.504 4.549 0 50 HJAA Cc1nn(C)c(OCC(=O)c2ccccc2)c1C(=O)c1ccc(Cl)cc1Cl 2564883 FKERUJTUOYLBKB-UHFFFAOYSA-N 403.265 4.528 0 50 HJAA in-vitro Cc1ccc(CN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(O)cc2)cc1 2704174 AQTYXQZEWVQHRN-HSZRJFAPSA-N 411.457 4.861 0 50 HJAA COc1ccc([C@H]2Nc3ccccc3-c3nnc(SC)nc3O2)c2ccccc12 2977790 OJYAANKLXMPTHX-FQEVSTJZSA-N 402.479 4.925 0 50 HJAA COc1cccc(-c2noc(CCCC(=O)Nc3cccc(C(F)(F)F)c3)n2)c1 4753294 FWQPMKWUOWETKF-UHFFFAOYSA-N 405.376 4.725 0 50 HJAA CCOC(=O)/C=C(\C)N1N=C2c3ccc(OC)cc3CC[C@@H]2[C@H]1c1ccc(F)cc1 4957005 CNWIOBKOAAZNKJ-HGSJELCMSA-N 408.473 4.625 0 50 HJAA CC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1 5090848 IDQPQUMXLZZRQT-UHFFFAOYSA-N 413.886 4.685 0 50 HJAA Cc1ccccc1C(=O)Nc1ccnn1C1CCN(C(=O)CCC2CCCC2)CC1 12192764 ARLLRSBTSDSMLI-UHFFFAOYSA-N 408.546 4.578 0 50 HJAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2ccc(C)o2)CC1 12464434 MOMFXMDLFDRSEI-UHFFFAOYSA-N 409.448 4.995 0 50 HJAA Cc1c([C@@H](C)NCc2ccc(Oc3ncccn3)cc2)cnn1-c1ccc(F)cc1F 12579492 FQLGWIUJWVPYMJ-OAHLLOKOSA-N 421.451 4.892 0 50 HJAA CCc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCc2cnccn2)cc1 14957213 PYHPPFGQBNCENS-SANMLTNESA-N 410.521 4.627 0 50 HJAA COCc1ccc(C(=O)NC[C@H]2Cc3cc(C)cc(-c4ccc(Cl)cc4)c3O2)o1 14957758 YLKWRULDRFKXAN-LJQANCHMSA-N 411.885 4.788 0 50 HJAA O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)C1CCN(C(=O)C2=CCCC2)CC1 20472784 QBOGVYNEKSRUMP-UHFFFAOYSA-N 415.493 4.782 0 50 HJAA COc1ccc(CCCCN2CCN(c3cccc(SC)c3)CC2)cc1OC 96026877 MRIHNQCSFAVQDP-UHFFFAOYSA-N 400.588 4.571 0 50 HJAA CC(C)(NC(=O)c1ccccc1)c1nc(-c2ccc(Oc3ccc(F)cc3)nc2)no1 225570356 YVQUTVDJNBUBBE-UHFFFAOYSA-N 418.428 4.728 0 50 HJAA CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(C)cc2)cc1 239328992 JZMOMDRZFSEOSM-ZCYQVOJMSA-N 418.924 6.289 0 50 HJAA Cc1sc(C(=O)N(C)C2CCN(c3ccccc3)CC2)cc1-c1ccc(F)cc1 239672722 BUUCXELOORINOG-UHFFFAOYSA-N 408.542 5.604 0 50 HJAA CC(C)[C@@H](NC(=O)c1cc(O)nc2ccccc12)c1nc2ccccc2n1C(C)C 252510690 ZOFYMIDLASMUAP-JOCHJYFZSA-N 402.498 4.998 0 50 HJAA Cc1nc(-c2cccc(NC(=O)N3C[C@H](c4ccccc4)[C@@H]4CCCC[C@@H]43)c2)n[nH]1 486543877 YBKNVLQBTMVTNR-BDTNDASRSA-N 401.514 4.970 0 50 HJAA O=C1CC(=O)N(C2CCCCC2)C(=O)N1CCOc1ccc(C2CCCCC2)cc1 2299912232 UCDMVMDIXHOOOR-UHFFFAOYSA-N 412.530 4.627 0 50 HJAA O=C1N(CCc2ccccc2)c2ccc(Cl)cc2[C@@]1(O)c1c[nH]c2ccccc12 1108484 BZXZFZZBXFFNFK-XMMPIXPASA-N 402.881 4.647 0 50 HJAA O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1 1172935 XEDIUTJSPXHFSP-UHFFFAOYSA-N 423.925 4.648 0 50 HJAA Cc1ccc2nc(-c3ccncc3)cc(C(=O)N[C@H](C)c3ccc4c(c3)OCO4)c2c1 2867778 WZJAXPCRDNFCIO-MRXNPFEDSA-N 411.461 4.825 0 50 HJAA COc1ccccc1CCNC(=O)[C@H]1CC12CCN(Cc1cc(C)c(C)cc1C)CC2 11787717 BEKOBNMZCJCHGC-XMMPIXPASA-N 420.597 4.581 0 50 HJAA COc1cccc(-c2nc3cc(F)ccc3cc2CNCc2cn3ccccc3n2)c1 12047709 FTNZUURZBCZDRP-UHFFFAOYSA-N 412.468 4.987 0 50 HJAA Cc1ncsc1CCCNC(=O)c1csc2nc(-c3ccc(Cl)cc3)cn12 12208168 SBOWGSWDBVITAF-UHFFFAOYSA-N 416.959 4.844 0 50 HJAA CN(Cc1ccccc1)C(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1 12300529 UQIAWHCUPIZHJN-UHFFFAOYSA-N 409.917 4.784 0 50 HJAA O=C(NCCc1cscn1)c1csc2nc(-c3cccc(C(F)(F)F)c3)cn12 12305229 XHCHYDNAUUPFCD-UHFFFAOYSA-N 422.457 4.511 0 50 HJAA Cc1cc(CNC2CCN(c3ccc(NC(=O)c4cccc(Cl)c4)cc3)CC2)on1 14886873 CMJZGTUXSXDDIW-UHFFFAOYSA-N 424.932 4.647 0 50 HJAA CCc1ncc(CN2CCC(C(=O)Nc3ccc(-c4cccc(C)c4)cc3)CC2)cn1 15069021 NBDZHNJBZDLTEM-UHFFFAOYSA-N 414.553 4.865 0 50 HJAA COc1cccc(-c2nn(-c3ccccc3)cc2CN2CCC[C@@H]2c2nonc2C)c1 15075748 FVDGOFUTDFHMFV-JOCHJYFZSA-N 415.497 4.576 0 50 HJAA Cc1ccn(C[C@@H](C)CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)n1 20616408 KIJXJFWWDTVOPS-SFHVURJKSA-N 414.553 4.877 0 50 HJAA Cc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(Cc3ccc4c(c3)CCO4)C2)n1 20996948 GQVVGAKTYZGNAV-OAQYLSRUSA-N 403.501 4.906 0 50 HJAA COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@H]1[C@H]2[C@H]2O[C@H]1c1ccccc12 104282763 QYDMDDZUYMHXQJ-JEMPKFIZSA-N 408.108 4.706 0 50 HJAA COC(=O)c1ccc(CCCCCCCCCCc2ccc(C(=O)OC)nc2)cn1 207188015 KQNPVQGFUTVYPP-UHFFFAOYSA-N 412.530 4.956 0 50 HJAA biogenic Cc1cc(C(=O)N([C@H]2CCOC(C)(C)C2)[C@H](C)c2ccccc2)c2c(C)nn(C)c2n1 888105603 YUAQWEPOJUZPQW-QUCCMNQESA-N 420.557 4.746 0 50 HJAA COc1ccc(N(Cc2ccccc2)C(=O)Cc2cncc(Br)c2)cc1 1875332960 SIXKUASSSMMRFQ-UHFFFAOYSA-N 411.299 4.629 0 50 HJAA C[C@@H](NC(=O)c1cnn(C)c1Cc1ccccc1)c1cn(C)c2cc(Cl)ccc12 2325825044 BAWCCIDDESSLNG-OAHLLOKOSA-N 406.917 4.647 0 50 HJAA CCN(CC(=O)NCCc1ccc(F)cc1)[C@H](c1ccccc1)c1ccc(F)cc1 2325839507 VTGXYUNAFHKZNU-RUZDIDTESA-N 408.492 4.735 0 50 HJAA C[C@@H]1CCc2c(sc(NC(=O)C3c4ccccc4Oc4ccccc43)c2C(N)=O)C1 656905 DGFWCGTXBUOZKN-CYBMUJFWSA-N 418.518 4.848 0 50 HJAA C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1 664042 NSXLRVWPTAQWGP-IRXDYDNUSA-N 424.545 4.955 0 50 HJAA COC(=O)c1ccccc1NC(=O)c1cc2ccccc2c(Br)c1OC 1070468 XACRHFGTXGCVAX-UHFFFAOYSA-N 414.255 4.650 0 50 HJAA CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cccs1 1151232 RDZXNQKADGYRKD-UHFFFAOYSA-N 423.361 4.520 0 50 HJAA Cc1ccc(-n2c(SCC(=O)Nc3cccc(F)c3)nnc2-c2ccncc2)cc1 1244060 BOMMQOPRZMZALK-UHFFFAOYSA-N 419.485 4.508 0 50 HJAA Cc1cc(C)cc(C[C@@H](CC(=O)O)C(=O)Nc2ccc(C)c(Br)c2)c1 1423574 HLOKLEFBNPCIPD-INIZCTEOSA-N 404.304 4.646 0 50 HJAA O=C(Nc1cccc2[nH]c(C(F)(F)F)nc12)c1ccc(Br)cc1F 1432237 WSIXYCTZKAVNFC-UHFFFAOYSA-N 402.145 4.736 0 50 HJAA Cc1cc2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)n2c2ccccc12 1927610 SWFMUVUEIZDULF-UHFFFAOYSA-N 416.428 4.941 0 50 HJAA CCOC(=O)c1ccc(NC(=O)CCCc2nc(-c3ccccc3Cl)no2)cc1 4820663 XKDSSIJRPPPTPE-UHFFFAOYSA-N 413.861 4.528 0 50 HJAA Cc1ccc(CN(C)Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)o1 11879162 ONAFEZASPUHDED-UHFFFAOYSA-N 401.466 4.801 0 50 HJAA COc1ccc(C(=O)N2CCC[C@@H](C(=O)Nc3cccc(-c4cccc(C)c4)c3)C2)o1 12594195 XGXDAYNRKJJVDM-HXUWFJFHSA-N 418.493 4.755 0 50 HJAA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(Cc2ccccc2F)CC1 12596487 AGGDJJWJJPBCMI-UHFFFAOYSA-N 423.492 4.512 0 50 HJAA Cc1cc(NC[C@H]2CCCO2)n2nc(C(F)(F)F)c(-c3ccc(Cl)cc3)c2n1 21790476 PZAAIIGBISJMNK-CQSZACIVSA-N 410.827 4.968 0 50 HJAA Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4)[C@H]3C2=O)cc1 239358358 NCMXLZBQFZUUHH-YPAWHYETSA-N 418.880 4.700 0 50 HJAA Cc1sc(NC(=O)c2cccc(N3CCOC3=O)c2)nc1-c1ccc2c(c1)CCC2 742806792 RJRDAALDLHVJQG-UHFFFAOYSA-N 419.506 4.816 0 50 HJAA CC1(C)CN(C(=O)Nc2ccc3oc(C(F)F)nc3c2)CCN1Cc1ccccc1 1875362756 REHKMIJXRVVGFA-UHFFFAOYSA-N 414.456 4.894 0 50 HJAA C[C@@H](NC(=O)NCc1ccc(COc2ccccc2)cc1)c1nc(C2CCCC2)no1 2325737978 SQFMGEITRGEVEQ-QGZVFWFLSA-N 420.513 4.867 0 50 HJAA COc1cc(/C=C2\N=C(c3cccs3)OC2=O)ccc1OCc1ccccc1C 835794 UYIVXYPSXUQQKD-PDGQHHTCSA-N 405.475 4.989 0 50 HJAA O=C(COc1ccc(C(=O)NC2CCCCC2)cc1)Nc1cccc2ccccc12 959596 WOWQNWUVBLAHAP-UHFFFAOYSA-N 402.494 4.920 0 50 HJAA COc1cccc(C(=O)COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)c1 1119563 PZEQQXWOZXGRGT-UHFFFAOYSA-N 414.457 4.963 0 50 HJAA aggregator,biogenic C1=C(c2ccccn2)NN=C(c2ccccn2)C12c1ccccc1Oc1ccccc12 1154615 DVQUCBXELQLZEE-UHFFFAOYSA-N 402.457 4.917 0 50 HJAA O=C(Nc1ccc2ccccc2c1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1157943 TUNTVFVSLNYPEE-XMMPIXPASA-N 420.468 4.686 0 50 HJAA CC(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2cc(C)ccc2C)C3=O)cc1 1517402 SWNWRWAICAUBPT-UHFFFAOYSA-N 400.434 4.855 0 50 HJAA Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 2385828 YDTDVZCEZPHDPY-LJQANCHMSA-N 415.489 4.920 0 50 HJAA in-vitro Fc1ccc(COc2ccc(Br)cc2CNCc2ccncc2)cc1 4661537 ULVCFGLOBJJNMH-UHFFFAOYSA-N 401.279 4.852 0 50 HJAA CC[C@@H](C)C(=O)NCc1nc(-c2cccc(NC(=O)c3cc(C)oc3C)c2)oc1C 11972970 JHJZFOYFHKSTRU-CYBMUJFWSA-N 409.486 4.774 0 50 HJAA O=C(NCc1ccc(-n2cccn2)cc1)c1ccc2oc(Cc3ccccc3)nc2c1 12431112 DZBVFOZPOBKXRS-UHFFFAOYSA-N 408.461 4.534 0 50 HJAA COc1ccc(CN(C(=O)[C@H]2CCCO2)C2CCCC2)cc1OCc1cccs1 14998559 OOUZFTZBSYTMMK-OAQYLSRUSA-N 415.555 4.786 0 50 HJAA COc1ccc(-c2nc3cc(C)ccc3cc2CN2CCC[C@H](OC)C2)cc1OC 72469222 ODBXDCMEIJCMCZ-NRFANRHFSA-N 406.526 4.838 0 50 HJAA C[C@H]1CN(C(=O)Nc2cccc(-c3ncc4n3CCCC4)c2)C[C@H](c2ccccc2)O1 225679678 VAADSPYFCUMQFI-FDDCHVKYSA-N 416.525 4.880 0 50 HJAA COc1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@@H](c2ccccc2)N3)cc1 239403235 RQVPWBZWWKETMY-WPFQWDPVSA-N 424.544 6.244 0 50 HJAA CN(CC(=O)N1CCC[C@H]1c1cccs1)[C@H](c1ccccc1)c1ccc(F)cc1 241965643 UUSIQWHBTMBJTG-XUZZJYLKSA-N 408.542 5.272 0 50 HJAA COC(=O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@@]12C 257348387 FFNJULBVNGBVGK-CIEJWJHPSA-N 418.574 4.565 0 50 HJAA Brc1ccccc1-c1noc(-c2ncn3c2CO[C@@H](c2ccccc2)C3)n1 263618919 WDVQUILPCYPAAG-QGZVFWFLSA-N 423.270 4.634 0 50 HJAA COc1ccc(-c2nnc(C)o2)cc1NC(=O)c1cccc(-c2ccccc2OC)c1 952982561 ZCGHPIIEKWQQNF-UHFFFAOYSA-N 415.449 4.982 0 50 HJAA CC(C)[C@H]1CC[C@H](NS(=O)(=O)c2cc(-c3ccccc3)sc2C(=O)O)CC1 2325875899 FHKKIYFKWHFSTI-KOMQPUFPSA-N 407.557 4.606 0 50 HJAA Cc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(OCc4ccccc4)cc3)C2)cc1C 636227 UZHBSIWPLAGFGW-OAQYLSRUSA-N 414.505 4.874 0 50 HJAA COc1ccccc1NC(=O)Cc1c(OC)ccc2cc(Br)ccc12 703771 BIRFBGLVVFQXHQ-UHFFFAOYSA-N 400.272 4.801 0 50 HJAA O=C(NC(=S)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1)c1ccccc1 1180391 QUNFBLJFDNBFDF-UHFFFAOYSA-N 409.898 4.719 0 50 HJAA O=C(NCc1ccco1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2 1214211 WOKCNPRIFLWRNQ-HOCLYGCPSA-N 424.810 4.720 0 50 HJAA CCOc1ccc(-c2csc(NC(=O)c3cc(C)on3)c2C(=O)OC(C)C)cc1 2807523 OOJOIZLGQJNPQW-UHFFFAOYSA-N 414.483 4.928 0 50 HJAA CCCOc1c(Br)cc(/C=C2\N=C(c3ccccc3)OC2=O)cc1OC 5052265 HKXCWEPJMPFLAK-WJDWOHSUSA-N 416.271 4.591 0 50 HJAA CCc1cc(C)cc(OCCOc2ccc(Cl)cc2/C=C2\SC(=N)NC2=O)c1 5102313 HOGAXDSTILIHIS-UNOMPAQXSA-N 416.930 4.807 0 50 HJAA O=C(CSc1nc2ccccc2nc1Cc1ccc(Cl)cc1)N1CCCCC1 8598005 KLCZWJLZZLZCCP-UHFFFAOYSA-N 411.958 4.979 0 50 HJAA CC1(C)CC(=O)c2cc3c(N)c(C(=O)Nc4nc5ccccc5s4)sc3nc2C1 8973700 RVMRFVKUZJUQQM-UHFFFAOYSA-N 422.535 4.896 0 50 HJAA O=C(Nc1ncc(Cc2cccc(Cl)c2Cl)s1)[C@@H]1COc2ccccc2O1 12273874 ZIIICOSLMPYCPW-INIZCTEOSA-N 421.305 4.819 0 50 HJAA Clc1ccc(-c2cn[nH]c2[C@@H]2CCCN(Cc3ccc4c(c3)OCCO4)C2)cc1 19218961 OSQSIHMXRDEWPG-GOSISDBHSA-N 409.917 4.881 0 50 HJAA O=C(c1nc2ccccn2c1CN[C@H](Cc1ccccc1)c1ccccc1)N1CCCC1 19770602 NWHZCJBVQQAABW-HSZRJFAPSA-N 424.548 4.644 0 50 HJAA Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)Nc3ccccc3F)cc2)n1 82230339 WCGVQCZAIUXBNY-UHFFFAOYSA-N 406.465 4.912 0 50 HJAA Cc1cnn(Cc2cc(F)ccc2F)c1NC(=O)Nc1ccccc1OCC(F)F 241435174 NLIVCPNFAGSXDU-UHFFFAOYSA-N 422.382 4.806 0 50 HJAA C[C@H](NC(=O)N[C@H]1CCCN(C)C1)c1nc(-c2ccc(Cl)cc2Cl)cs1 1875262743 VKXZKBARBGTFEA-AAEUAGOBSA-N 413.374 4.571 0 50 HJAA O=C(N[C@H](c1ccc(Cl)cc1)C1CCCC1)[C@H]1CCC[C@H](N=c2cncc[nH]2)C1 2325849951 GSWJNUUQMSHSBX-VCOUNFBDSA-N 412.965 4.570 0 50 HJAA CC[C@@H](C(=O)Nc1sc(C)c(C)c1C(=O)NCc1cccnc1)c1ccccc1 1054330 QSJPRYCWCASUNZ-LJQANCHMSA-N 407.539 4.822 0 50 HJAA COc1ccc(C(=O)Nc2cccc(Cl)c2N2CCCC2)cc1Br 1061150 YNKNUQNFIXMNEQ-UHFFFAOYSA-N 409.711 4.964 0 50 HJAA COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)cc1Cl 1069528 IVGMFPNCPINZIY-GFCCVEGCSA-N 420.962 4.912 0 50 HJAA C[C@@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 1129147 HFKFEYKKKGFBFE-OAHLLOKOSA-N 414.914 4.632 0 50 HJAA Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3C)c3ccc(Cl)cc32)cc1 1160613 FLXPEZHCZFJKJQ-RUZDIDTESA-N 419.908 4.964 0 50 HJAA O=C(NC1CCCC1)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 2279172 HIOOIVGLYCLIPF-UONOGXRCSA-N 412.843 4.869 0 50 HJAA Cc1nn(Cc2cccc(Cl)c2)c(C)c1NS(=O)(=O)c1ccc(Cl)cc1 2804959 CUOKPPJNBTWNRY-UHFFFAOYSA-N 410.326 4.656 0 50 HJAA O=C(COc1ccc(C(=O)NC2CCCCC2)cc1)Nc1cccc(C(F)(F)F)c1 2838007 WDNQLIZBQUNICO-UHFFFAOYSA-N 420.431 4.785 0 50 HJAA CN(C(=O)c1ccc(Cl)cc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 2900741 YVTQCEQBTRPKNT-UHFFFAOYSA-N 411.729 4.929 0 50 HJAA O=C(/C=C/c1cccc2ccccc12)NCCNC(=O)/C=C/c1cccc2ccccc12 2985871 KQKDKHKFVZXUGG-YTEMWHBBSA-N 420.512 4.952 0 50 HJAA COc1ccc(Br)cc1S(=O)(=O)Oc1cc(Cl)ccc1Cl 2997743 LYAQBKGHJLPZSR-UHFFFAOYSA-N 412.088 4.532 0 50 HJAA CCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1)c1ccccc1 3492706 JVPWZXXMGUMDNY-UHFFFAOYSA-N 415.518 4.531 0 50 HJAA COc1cc(-c2ccc(SC)cc2)cc2c1OCCN(C(=O)c1cncs1)C2 14951968 RBWNHPKZAMQESO-UHFFFAOYSA-N 412.536 4.575 0 50 HJAA CCc1cc(-c2nnc(SCC(=O)Nc3ccc(C(C)=O)cc3)n2CC)cs1 17090063 IWSKEULQRGWULZ-UHFFFAOYSA-N 414.556 4.522 0 50 HJAA O=C(CCCN1CCC2(CCC(=O)N(Cc3ccccc3)C2)CC1)c1ccccc1 91907639 NTEKQRSHZPGLDY-UHFFFAOYSA-N 404.554 4.554 0 50 HJAA CCN1c2cc(C(=O)Nc3cccc(SC)c3)ccc2C(=O)N2CCCCC[C@@H]21 169766030 LRXYKABHCAQJKL-OAQYLSRUSA-N 409.555 4.843 0 50 HJAA C[C@H](NC(=O)[C@@]12C[C@H]3CC[C@@]1(C)[C@@]3(C)CN2C(=O)NC1CCCCC1)c1ccccc1 253390766 XCVULRGALGCZBK-LMQBPLOJSA-N 423.601 4.787 0 50 HJAA CC(C)(CO)N(Cc1ccco1)C(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F 1506419591 SSSJXZHIWKIGIQ-UHFFFAOYSA-N 409.326 4.731 0 50 HJAA CO[C@@H](c1nc(CC(=O)Nc2cccc(Cl)c2C)no1)c1ccccc1Cl 1875334811 FNOKWJBLPFRGCR-GOSISDBHSA-N 406.269 4.602 0 50 HJAA O=C(CSc1nnc2ccccn12)Nc1cccc(-c2nc3ccccc3s2)c1 937460 LYUKCOVHAIQWDH-UHFFFAOYSA-N 417.519 4.737 0 50 HJAA aggregator COc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 1119278 RZMKNOHPGLBWNL-UHFFFAOYSA-N 423.325 4.622 0 50 HJAA O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2)N1CCCCC1 2474756 ONSKWKAYYPWGSK-HOCLYGCPSA-N 412.843 4.823 0 50 HJAA CCCCOc1ccc(C(=O)Nc2cccc(Cl)c2N2CCN(CC)CC2)cc1 2865872 RUCCPOPCEUMBSP-UHFFFAOYSA-N 415.965 4.913 0 50 HJAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)N[C@@H](C)c3ccc4c(c3)OCO4)c2c1 2867634 WEMWHVNOYUEGKU-INIZCTEOSA-N 411.461 4.825 0 50 HJAA O=c1[nH]c2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)cc1Cl)c1c(ccc3ccccc13)N2 4623534 ZKUYRJHBTPQWNY-KRWDZBQOSA-N 410.260 4.760 0 50 HJAA CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccc(Cl)cc2Cl)NC(=O)N1 9167914 HHSRQPDCALQGRQ-GOSISDBHSA-N 404.297 4.877 0 50 HJAA O=C(c1ccc(-c2ccc(F)c3c2O[C@H](CNC(=O)[C@@H]2CC=CCC2)C3)cc1)C1CC1 12157697 SUFTZHZIBUTIEY-UXHICEINSA-N 419.496 4.861 0 50 HJAA Cc1ccc(C)c(CN2CCC(n3nccc3NC(=O)c3cccc(F)c3)CC2)c1 12207142 NTSISHSIBMIUON-UHFFFAOYSA-N 406.505 4.728 0 50 HJAA COc1ccc(-c2nc(CN3CCC[C@H](OCc4ccccc4)C3)c(C)o2)cc1OC 12704050 PXVRGKHWKMKWIY-NRFANRHFSA-N 422.525 4.848 0 50 HJAA COc1cc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cn(C)nc2C)ccc1F 13594978 NOYOFUBRBSSIHI-XMMPIXPASA-N 404.489 4.505 0 50 HJAA OC[C@@H]1CCCN(c2nc3cc(F)ccc3cc2CNC23CC4CC(CC(C4)C2)C3)C1 14882924 PDONXPNCTOWHKC-ZFGQVMFLSA-N 423.576 4.641 0 50 HJAA CCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)Nc2ccc(C)c(C)c2)CC1 15077702 POSSBWJKJWFGJA-UHFFFAOYSA-N 424.541 4.950 0 50 HJAA C[C@@H](Cc1ccc2c(c1)OCO2)c1cc(C(=O)N(Cc2ccccc2)CC2CC2)on1 20149443 AMUFBGFWHFVPCX-KRWDZBQOSA-N 418.493 4.802 0 50 HJAA COc1cccc(C2=NN3[C@H](c4ccc(OC)c(OC)c4)Oc4ccccc4[C@H]3C2)c1 245255438 ICSNMCWEKQKFEQ-BWKNWUBXSA-N 416.477 4.955 0 50 HJAA O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1ccc(OCc2ccccc2)cc1 309574266 GTQDMHJBBQTIMW-JOCHJYFZSA-N 405.450 4.708 0 50 HJAA CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(/C=C/C(=O)N(C)C2CCC2)cs1 2325736770 LANWNIFJLLABJS-MDZDMXLPSA-N 423.460 4.871 0 50 HJAA COc1ccc(Cc2nnc(NC(=O)c3cc(Cl)ccc3Cl)s2)cc1OC 804663 JCNCXEHUAWNWFQ-UHFFFAOYSA-N 424.309 4.705 0 50 HJAA COc1ccc(-c2cc(C(=O)NCCc3ccccc3)c3ccccc3n2)cc1OC 997310 MOCHCDJIIUVVGD-UHFFFAOYSA-N 412.489 4.892 0 50 HJAA O=C(O)C[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 2386925 DQNUGHJJKNFCND-SFHVURJKSA-N 401.462 4.611 0 50 HJAA COc1ccc(CC(=O)Nc2ccc(-c3noc(CCc4ccccc4)n3)cc2)cc1 2848467 OCSFGVLYLFLWCY-UHFFFAOYSA-N 413.477 4.712 0 50 HJAA O=c1c2ccccc2ncn1CCCOc1ccc2ccccc2c1Br 3461541 FPJKGQGRVCESMV-UHFFFAOYSA-N 409.283 4.781 0 50 HJAA 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 3881699 LXMSZDCAJNLERA-WMSBGFBQSA-N 416.583 4.852 0 50 HJAA biogenic S=C(NCc1cccc(CNC(=S)Nc2ccccc2)c1)Nc1ccccc1 6616034 AKJHZJCPXMMQCY-UHFFFAOYSA-N 406.580 4.660 0 50 HJAA Cc1ccc(NC(=O)CCCN2C(=O)[C@@H](c3ccccc3)Oc3cccnc32)c(C)c1 6796667 YKEMCMXKYQMEFE-HSZRJFAPSA-N 415.493 4.584 0 50 HJAA COc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3NCc2cccc(C(C)=O)c2)cc1 11817145 MQGAEGWUWSUFEH-QHCPKHFHSA-N 403.526 4.887 0 50 HJAA Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C(C)(C)C)C4)c2c(C)noc2n1 13642257 ATMBGSNAICLXOB-LBPRGKRZSA-N 408.527 4.956 0 50 HJAA CCn1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)cn1 14971259 HLAAXYCXRJYROB-UHFFFAOYSA-N 406.505 4.560 0 50 HJAA Cc1nc2cc(OCc3cc(C(=O)N4CCC[C@@H]4c4ccccn4)no3)ccc2s1 14979720 QOKCBCSCDAGMPA-HXUWFJFHSA-N 420.494 4.544 0 50 HJAA CSc1ccccc1C(=O)N1CCC(c2[nH]ncc2CCc2ccccc2)CC1 23541012 ITAZAVCMVYKUJT-UHFFFAOYSA-N 405.567 4.937 0 50 HJAA O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)c(F)c1 247752270 UATSXNGJSNRLHJ-QHAWAJNXSA-N 422.843 4.530 0 50 HJAA COCCn1c(C(=O)N[C@@H](c2ccccc2)c2nc3ccccc3[nH]2)cc2ccccc21 253412942 SOIWDXMTWJTPQW-DEOSSOPVSA-N 424.504 4.683 0 50 HJAA COc1ccc(Oc2ccc(NC(=O)c3ccccc3N3CCOCC3)cc2)cc1 952985327 APTBYQGAGJJUAW-UHFFFAOYSA-N 404.466 4.576 0 50 HJAA COc1ccccc1[C@H](CC(=O)O)NC(=O)C[C@@H](C)c1ccc(C(F)(F)F)cc1 1875264753 VSNSAYHTZPKQJP-DYVFJYSZSA-N 409.404 4.540 0 50 HJAA O=C(/C=C/c1ccc(Oc2cccnc2)c(F)c1)NCCCOc1ccc(F)cc1 2325729483 XRTZUYISXDPDRX-VZUCSPMQSA-N 410.420 4.751 0 50 HJAA O=S(=O)(c1cnn(-c2ccccc2)c1)N1CCCCC[C@H]1/C=C/c1cccs1 2325870028 GREXEPMAVZZCAO-HYSAVQALSA-N 413.568 4.581 0 50 HJAA COc1cc(C(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)cc(OC)c1OC 863734 WGOGYIJTOYZCSB-UHFFFAOYSA-N 418.902 4.665 0 50 HJAA COc1ccc(Oc2coc3cc(OC(=O)c4ccc(OC)cc4)ccc3c2=O)cc1 940496 XEQLWBPZOVTIMV-UHFFFAOYSA-N 418.401 4.822 0 50 HJAA biogenic Cc1ccc(NC(=O)CSc2nnc(CSCc3ccccc3)n2C)cc1C 1108941 YMXLPEIDQBBFLC-UHFFFAOYSA-N 412.584 4.596 0 50 HJAA Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)/C=C/c4ccco4)c3)nc2c1 1180890 LCXAYPBAORTTBI-CSKARUKUSA-N 403.463 4.923 0 50 HJAA COc1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)OCC(Cl)=C(Cl)Cl)cc1 1233709 UZBLTEVAHYRCJJ-ZIAGYGMSSA-N 418.704 4.645 0 50 HJAA COc1ccc(CCNCc2ccc(OCc3cccs3)c(OC)c2)cc1OC 2866150 SGOUIVHHMAGARB-UHFFFAOYSA-N 413.539 4.685 0 50 HJAA O=C(NC(=S)Nc1ccc(Br)cn1)c1cccc2c(Cl)cccc12 16431572 QDCBLMSKFDULQB-UHFFFAOYSA-N 420.719 4.778 0 50 HJAA O=C(c1ccc(-c2ccccc2)[nH]c1=O)N1CCC[C@@H](CCc2ccc(F)cc2)C1 71758960 DJNCZHGZZTZTNL-IBGZPJMESA-N 404.485 4.666 0 50 HJAA C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(Oc4ccc(Cl)cc4Cl)cc3)C(=O)[C@H]21 239254583 YKTVDFRFGDGFHY-GFJSAUFNSA-N 402.277 5.487 0 50 HJAA COC(=O)/C=C1\CC[C@@H]2[C@H]3CC=C4C=C(N5CCCC5)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C 257358874 WWWFGNPHCWUJER-KWJIYYJRSA-N 409.570 4.817 0 50 HJAA O=C(NCCCOc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 1857780532 OKPNLMPLSOGZPD-UHFFFAOYSA-N 417.461 4.692 0 50 HJAA O=C(COc1c(Cl)ccnc1Br)c1cccc(Br)c1 1875341879 MPFXYEKGNCTLMI-UHFFFAOYSA-N 405.473 4.522 0 50 HJAA C[C@H]1CC(n2nc(-c3cscn3)nc2Cc2ccc3c(c2)CCCC3)C[C@H](C)O1 1875348552 VGPMOXZWHKPAOL-HOTGVXAUSA-N 408.571 5.000 0 50 HJAA CCN1CCc2c(cccc2NC(=O)[C@H](C(C)C)n2cnc3cc(F)c(F)cc32)C1 2325744889 CNUIFXASLUGZNS-QFIPXVFZSA-N 412.484 4.528 0 50 HJAA CC(C)(C)NC(=O)c1ccccc1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822751 MOWUTLCZQNVLNI-UHFFFAOYSA-N 414.933 4.552 0 50 HJAA CC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)c3ccc(Cl)cc3F)C2)[C@@H]2CCCC(=O)N12 2356143446 IARODHXPZBBVFU-ALGWMNEGSA-N 420.956 4.757 0 50 HJAA COC(=O)c1ccccc1NC(=O)COc1c(Cl)cc(Cl)c2ccccc12 1141209 DQLOBSVARIIOCJ-UHFFFAOYSA-N 404.249 4.951 0 50 HJAA Cc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccccc4F)ccc3O)nc2c1 1169784 CCQZSKYVXNHLHG-UHFFFAOYSA-N 421.453 4.775 0 50 HJAA O=S(=O)(Nc1cnn(Cc2ccccc2Cl)c1)c1cc(Cl)ccc1Cl 2778278 HADDFBPWWWMBBC-UHFFFAOYSA-N 416.717 4.692 0 50 HJAA Cc1c(Cl)cccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1 2851740 YSRUNPOJWHBACF-UHFFFAOYSA-N 414.914 4.726 0 50 HJAA O=C(NC[C@H]1Cc2cccc(-c3ncccn3)c2O1)[C@H](c1ccccc1)C1CCCC1 12100074 UUNQCTUJRISOTQ-FYYLOGMGSA-N 413.521 4.537 0 50 HJAA Cc1cccc(CN(C)C[C@@H]2CCCN(CCc3cccc(C(F)(F)F)c3)C2)n1 12204845 CQHXXUBKGMOOTH-FQEVSTJZSA-N 405.508 4.795 0 50 HJAA CCOC(=O)c1ccc(NC(=S)Nc2cc(-c3ccc(Cl)cc3)[nH]n2)cc1 12411080 PIGVSXXGLYNCBF-UHFFFAOYSA-N 400.891 4.716 0 50 HJAA COc1ccc(C(=O)N2CCC[C@@H](C(=O)Nc3ccc(-c4cccc(F)c4)cc3)C2)o1 12584410 WLACDAIEZKLRNM-GOSISDBHSA-N 422.456 4.585 0 50 HJAA Cc1nn(-c2ccccc2)c(C)c1NC(=O)N[C@H]1CCCN(C2CCCCCC2)C1 12745824 IIMAOFQFWGCFHR-FQEVSTJZSA-N 409.578 4.798 0 50 HJAA CCN1CCC[C@@H](NC(=O)c2ccccc2Nc2ccnc3c(Cl)cccc23)C1 71770923 JJMUFOYJVPDJMZ-MRXNPFEDSA-N 408.933 4.846 0 50 HJAA COc1ccc([C@@H](C)N[C@H](C)c2ccc(NC(=O)c3ccncc3)cc2)c(OC)c1 482949039 PYKBSTFBQBXVDY-IAGOWNOFSA-N 405.498 4.763 0 50 HJAA COc1ccc(NC2(C(=O)NCc3cc(-c4ccccc4)no3)CCCCC2)cc1 1506403435 RNOZYQMRTRYDSL-UHFFFAOYSA-N 405.498 4.781 0 50 HJAA O=C(NCCCCc1nccs1)c1ccccc1-c1ccc(Cn2cccn2)cc1 1875254044 VATJBWXURVQNNC-UHFFFAOYSA-N 416.550 4.808 0 50 HJAA C[C@]1(CNc2nccc3c(Br)cncc23)CCN(Cc2ccccc2)C1 1875326631 QVVNRIXPWMLPEJ-OAQYLSRUSA-N 411.347 4.716 0 50 HJAA O=C(Nc1ccc(Br)cc1)c1ccc(CSc2ncccn2)cc1 624780 QBKHEUILRDSIMR-UHFFFAOYSA-N 400.301 4.784 0 50 HJAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)c1ccc(F)cc1F 648765 PPNBLULIEDOFRZ-UHFFFAOYSA-N 408.429 4.639 0 50 HJAA Cc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccco2)cc1C 751921 OXXVLSREAPBDDJ-UHFFFAOYSA-N 400.438 4.587 0 50 HJAA Cc1coc(NC(=O)c2sc3nc(-c4ccncc4)cc(C(F)(F)F)c3c2N)n1 804100 GOAOILSPDRMNMG-UHFFFAOYSA-N 419.388 4.508 0 50 HJAA CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4cc(Cl)ccc4C)c3)C(=O)[C@@H]2C1 1181057 YEANPJRPCLWJOU-RTBURBONSA-N 408.885 4.746 0 50 HJAA O=C(Nc1ccc(F)c(F)c1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 2781969 BSKOACZFHMIMAJ-UHFFFAOYSA-N 408.286 4.539 0 50 HJAA COC(=O)c1c(NC(=O)c2ccn(C(F)F)n2)sc2c1CC[C@H](C(C)(C)C)C2 2784544 XWIDOUYNTWJQBN-JTQLQIEISA-N 411.474 4.530 0 50 HJAA O=C(NC[C@@H]1Cc2cc(-c3cncnc3)cc(Cl)c2O1)c1cccc2ccccc12 11840878 SIHAIMDTBVRGSG-IBGZPJMESA-N 415.880 4.684 0 50 HJAA Cc1c(C(=O)NCc2cccnc2)sc2ncnc(N[C@@H](C)c3cccs3)c12 11910261 ZYIAIXIZJNSZSX-ZDUSSCGKSA-N 409.540 4.559 0 50 HJAA COc1ccc(/C=C/CN2CC[C@H]3[C@H](CCC(=O)N3CCC3CCCCC3)C2)cc1 12167991 DINLKPJUOBJDNO-QKTHRAHBSA-N 410.602 4.992 0 50 HJAA FC(F)(F)c1cccc(OC2CCN(Cc3nc(-c4ccccc4)no3)CC2)c1 12225998 QYIKFIZGXPEEIZ-UHFFFAOYSA-N 403.404 4.799 0 50 HJAA CCOC(=O)c1c(NC(=O)c2cc(C)nc3c2c(C)nn3C(C)C)sc(C)c1C 13961317 VTRYGLFKGOHDMC-UHFFFAOYSA-N 414.531 4.736 0 50 HJAA Cc1cc(=O)c2cc(NC(=O)c3ccccc3SCc3cscn3)ccc2[nH]1 430203898 JXASZJRCJIGMJM-UHFFFAOYSA-N 407.520 4.838 0 50 HJAA Cc1ccccc1C1(CNC(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)CC1 494135568 ZBFFKJKNYKAQNS-UHFFFAOYSA-N 401.388 4.525 0 50 HJAA O=C(c1ccc(CSc2ccccn2)cc1)N1CCC(OCc2cccnc2)CC1 828157800 VMWMHNLQDQFVJL-UHFFFAOYSA-N 419.550 4.590 0 50 HJAA Oc1ccc2c(c1)O[C@@H](c1nc(-c3ccc(OCc4ccccc4)cc3)no1)CO2 904425975 FPONCBLYPJYMCO-OAQYLSRUSA-N 402.406 4.534 0 50 HJAA Cc1oc(-c2ccccc2)cc1C(=O)N[C@@H](C)C(=O)Nc1cccc(N2CCCC2)c1 1352011303 QVLRMPXCMIOBBU-KRWDZBQOSA-N 417.509 4.612 0 50 HJAA COc1cnc2ccccc2c1C(=O)N[C@H]1CC2(CCC2)[C@H]1OCc1ccccc1 2325829255 DHDCRLDNYPIKSV-REWPJTCUSA-N 402.494 4.501 0 50 HJAA CCc1c2c(nc3sc(C(=O)Nc4ccc(OC)cc4)c(N)c13)CC(C)(C)CC2=O 630186 CJIGIAFRYROJHC-UHFFFAOYSA-N 423.538 4.857 0 50 HJAA O=C(Nc1cccc2c1C(=O)N(c1ccccc1)C2=O)c1ccccc1Br 692555 ZJORXGJUMGNDDZ-UHFFFAOYSA-N 421.250 4.502 0 50 HJAA Cc1ccc(C(C)C)c(OCC(=O)NC(=S)Nc2ccccc2N2CCCC2)c1 1094952 FJSZRVZAJVZOJR-UHFFFAOYSA-N 411.571 4.611 0 50 HJAA C[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 1129145 HFKFEYKKKGFBFE-HNNXBMFYSA-N 414.914 4.632 0 50 HJAA COc1ccccc1NC(=O)Nc1nnc(CSCc2ccccc2F)s1 1253491 URSGHKSHIZRMJG-UHFFFAOYSA-N 404.492 4.763 0 50 HJAA CCCc1cc(=O)oc2c(C)c(OCC(=O)c3ccc(N4CCCC4)cc3)ccc12 2851900 OMXPMMGQUXWOQG-UHFFFAOYSA-N 405.494 4.916 0 50 HJAA aggregator CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2)c(Cl)c1 2883765 GLYJMQQOUHVIOO-UHFFFAOYSA-N 409.313 4.626 0 50 HJAA C[C@@H](Oc1ccc2ccccc2c1)c1nnc(S)n1-c1ccc2c(c1)OCCO2 6275531 ZIFRUHNHLIKPLQ-CQSZACIVSA-N 405.479 4.620 0 50 HJAA COc1ccccc1CCNC(=O)[C@@H]1CC12CCN(CC[C@@H](C)c1ccccc1)CC2 11910982 DUNMBTVUJATVQU-QPPBQGQZSA-N 420.597 4.650 0 50 HJAA O=C(c1cn(CCCc2ccccc2)nn1)N1CCCC[C@@H]1CCc1ccccc1 12075046 MXQLTGXMCPLOIW-HSZRJFAPSA-N 402.542 4.538 0 50 HJAA COc1ccc(CCNc2ncnc3sc(C(=O)N4CCCC[C@H]4C)c(C)c23)cc1 12149557 ARHGKYHBFSOVDB-OAHLLOKOSA-N 424.570 4.678 0 50 HJAA Cc1nc2sc3c(=O)n(-c4ccc(Cl)cc4Cl)nnc3c2c(C)c1Cl 12444823 YOMIPFROKFSGQJ-UHFFFAOYSA-N 411.701 4.967 0 50 HJAA O=C(Cn1cc(-c2ccccc2)[n+]2c1CCCCC2)c1ccc(Br)cc1 13154531 NXZJFWVJVVODQP-UHFFFAOYSA-N 410.335 4.814 0 50 HJAA CC(C)(C)c1cc(/C=c2/sc3nc4ccccc4n3c2=O)cc(C(C)(C)C)c1O 13282027 UEXSGSCQCZPCNQ-CPNJWEJPSA-N 406.551 4.758 0 50 HJAA O=C(c1ccc(OC2CCN(Cc3cccc4cccnc34)CC2)cc1)N1CCCC1 14952279 JVXQTKPCCFTFKR-UHFFFAOYSA-N 415.537 4.514 0 50 HJAA O=C1CC[C@H](CCNCc2ccccn2)N1CCC(c1ccccc1)c1ccccc1 15002065 RNYRRVIUFNUZFD-RUZDIDTESA-N 413.565 4.775 0 50 HJAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(C(=O)C2=CCCCC2)C1 15063337 YIKKEJWPHFJJSP-MRXNPFEDSA-N 404.938 4.806 0 50 HJAA CCn1cc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2ccc(OC)cc2F)c(C)n1 20601102 NWNKGMMLRYHOJR-VWLOTQADSA-N 418.516 4.988 0 50 HJAA CN1CCC(N2CCC(CN(CCCC3CCCC3)Cc3ccncc3)CC2)CC1 23338518 YQGXFVAEUYMLMR-UHFFFAOYSA-N 412.666 4.660 0 50 HJAA Clc1ccccc1C1=NCc2nnc(C3CC3)n2-c2sc(Br)cc21 71770944 BSAXHPDZCOBMID-UHFFFAOYSA-N 419.735 4.973 0 50 HJAA COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc3c(c2)OCO3)cc1 143866147 VZORHDUCLBYRCC-HYBUGGRVSA-N 400.434 4.666 0 50 HJAA CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)O[C@H](C)c1nc2cc(Cl)ccc2[nH]1 170625411 CSPYWYYLEDDBQA-ZUOKHONESA-N 409.873 4.785 0 50 HJAA CC(=O)N(c1cccc(Cl)c1)c1nc(CN2CCC[C@@H]2[C@H]2CCCN2C)cs1 241965785 UVPMWWOTYHEZMV-WOJBJXKFSA-N 418.994 4.540 0 50 HJAA COC(=O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C 257348389 FFNJULBVNGBVGK-GDSUWEKCSA-N 418.574 4.565 0 50 HJAA OC1(c2cccc(C(F)(F)F)c2)CCN(Cc2c[nH]nc2-c2cccc(F)c2)CC1 826621371 UBVVRZBLTJTKFY-UHFFFAOYSA-N 419.422 4.718 0 50 HJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C)[C@@H](c3ccc4ncccc4c3)C2=C1O 888088889 WELNYTCSRGMYTH-JOCHJYFZSA-N 408.461 4.576 0 50 HJAA CCCc1cc(=O)oc2c(O)c3oc(-c4ccc(OC)cc4)c(CC(=O)O)c3cc12 1848443468 UUXHLFXHKJHKNY-UHFFFAOYSA-N 408.406 4.500 0 50 HJAA COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc2c1CCCCCC2 672853 JVNKEFANUUXDSJ-UHFFFAOYSA-N 407.919 4.865 0 50 HJAA Cc1cccc(OCC(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)c1 848353 MHPVPOKZHJMFKK-UHFFFAOYSA-N 417.328 4.822 0 50 HJAA Cc1cc(-c2noc(-c3ccccc3I)n2)c2ccccc2n1 1428569 HBTRJSQYWAEMCE-UHFFFAOYSA-N 413.218 4.865 0 50 HJAA COc1cc(C(=O)Oc2ccc(C(C)C)cc2Br)cc(OC)c1OC 2857926 ZFHGGDQAJPORIM-UHFFFAOYSA-N 409.276 4.818 0 50 HJAA C[C@@H]1CCc2c(sc3ncnc(SCCC(=O)NCCc4ccccc4)c23)C1 2860691 GDIOUQYWQYWRLK-OAHLLOKOSA-N 411.596 4.657 0 50 HJAA CC(=O)c1cccc(NC(=O)Nc2sc3nc4n(c(=O)c3c2C)CC[C@@H](C)CC4)c1 8605176 UPSHBVYIJAARLC-LBPRGKRZSA-N 424.526 4.585 0 50 HJAA CC(=O)C[C@@H](C)C(=O)N(CC1CCN(CCc2ccccc2C)CC1)C1CCCC1 11816812 ROPMVQBKHOWEOF-OAQYLSRUSA-N 412.618 4.636 0 50 HJAA O=C(c1cn(C(c2ccccc2)c2ccccc2)nn1)N1CC[C@@H](C2CCCCC2)C1 12073835 MYCCUJCJLWFEPW-HSZRJFAPSA-N 414.553 4.958 0 50 HJAA CC(C)c1csc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)n1 14975793 JUDHEDUVIWYCDT-UHFFFAOYSA-N 413.587 4.546 0 50 HJAA O=C(c1cnsn1)N(Cc1cccc(OC[C@H]2CC=CCC2)c1)Cc1ccccn1 14999984 LNJZFMBCQHXEBM-SFHVURJKSA-N 420.538 4.511 0 50 HJAA Cc1cc(C)c(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1C 15064457 VYHBIFJXIQNZQB-UHFFFAOYSA-N 406.570 4.891 0 50 HJAA CC(C)c1cc(C(=O)Nc2ccccc2)c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)s1 17089212 HVBOIAVSULWUQH-JKSUJKDBSA-N 412.511 4.729 0 50 HJAA Cc1c([C@@H](C)NC2CCN(CCc3ccccc3)CC2)cnn1-c1ccc(F)cc1F 19223522 GUTBCWSWTOJUFP-GOSISDBHSA-N 424.539 4.817 0 50 HJAA C[C@@H](Cc1cc(C(=O)N(C)CCc2nc3cc(Cl)ccc3[nH]2)on1)c1ccccc1 19885524 HWVFJCKQPHBSKV-HNNXBMFYSA-N 422.916 4.865 0 50 HJAA C[C@H](Cc1ccc2c(c1)OCO2)c1cc(C(=O)N(Cc2ccccc2)CC2CC2)on1 20149444 AMUFBGFWHFVPCX-QGZVFWFLSA-N 418.493 4.802 0 50 HJAA Cc1cccc(-c2ncc(CN3CCC[C@H](C(=O)c4cc(F)ccc4F)C3)cn2)c1 55088089 IFSOIESKACBNEL-IBGZPJMESA-N 407.464 4.825 0 50 HJAA C[C@]1(O)CCCN(Cc2cc3cc4c(cc3nc2-c2ccc(Cl)cc2)OCO4)C1 72472996 SAKQJPNBTVQBSJ-QHCPKHFHSA-N 410.901 4.631 0 50 HJAA CC[C@@H](NC(=O)CSc1nc2cc(OC)ccc2[nH]1)C12CC3CC(CC(C3)C1)C2 252479659 BJKCESYSEYHAOV-FDBJDISXSA-N 413.587 4.775 0 50 HJAA C/C=C/CN(C(=O)c1csc2c1CCN(Cc1c(C)noc1C)C2)[C@@H](C)CC 426374472 ZOOWLTVNBFEZEU-VFADXPBXSA-N 401.576 4.728 0 50 HJAA COc1ccc2[nH]c(C(=O)Nc3ccc(N4CCCC4)c4ncccc34)c(C)c2c1 824757912 WGFVAODYQJMXKK-UHFFFAOYSA-N 400.482 4.886 0 50 HJAA O=C(Nc1ccc([C@H](O)c2cccs2)cc1)c1nc2ccc(Cl)cn2c1F 952869898 OQPFGUQUAAAIAX-KRWDZBQOSA-N 401.850 4.522 0 50 HJAA Cc1nc(-c2ccccc2)sc1[C@H](C)NC(=O)N1C[C@@H](O)C[C@H]1C1CCCCC1 1875263364 WFVJNFQTMLWPAJ-VDGAXYAQSA-N 413.587 4.905 0 50 HJAA COc1ccc2cc(CNC(=O)N3CCC[C@H](c4ccc(F)c(O)c4)C3)ccc2c1 1875342339 LVPDHIXTQJXBPO-FQEVSTJZSA-N 408.473 4.782 0 50 HJAA Fc1ccc(CN2CCCN(Cc3ccc(F)c4cccnc34)CC2)c2ncccc12 2325703301 JLQKCZCTTDGVJM-UHFFFAOYSA-N 418.491 4.769 0 50 HJAA COc1ccc(C(=O)[C@@H](C)Oc2cccc(NC(=O)c3cccc(OC)c3)c2)cc1 992990 LTWTXXDNRIFADI-MRXNPFEDSA-N 405.450 4.606 0 50 HJAA C[C@@H]1CCc2cc(F)ccc2N1C(=O)Cn1cc(C(=O)C(F)(F)F)c2ccccc21 2813553 JQLKITMGNBCUAN-CYBMUJFWSA-N 418.390 4.893 0 50 HJAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(OC[C@H]3CCCO3)cc2)c1 12406110 NCZWEIRAKNCBTM-GOSISDBHSA-N 416.905 4.889 0 50 HJAA COc1cc(CN2CCC[C@H](c3n[nH]cc3-c3c(F)cccc3F)C2)ccc1F 20601495 NQLQYSBVONGGAR-HNNXBMFYSA-N 401.432 4.882 0 50 HJAA C[C@H](C(=O)Nc1cccc(Cl)c1)n1ccc(C(=O)Nc2cccc(Cl)c2)n1 20617553 NKPRWPQDMQLIOI-GFCCVEGCSA-N 403.269 4.642 0 50 HJAA COc1cccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3C(C)C)c1 100739099 DZEYFWGLHPABMK-UYAOXDASSA-N 401.304 4.983 0 50 HJAA COCCn1ccc2c(OCC(=O)Nc3ccc(N4CCCCCC4)cc3)cccc21 263586998 AVKGUZFNQFZQEU-UHFFFAOYSA-N 421.541 4.686 0 50 HJAA O=C(Nc1ccc(Oc2ccncc2)c(Cl)c1)[C@@H](O)Cc1ccccc1Cl 475937264 YFZFKDXIPULJPW-SFHVURJKSA-N 403.265 4.723 0 50 HJAA C[C@@H]1CC(C)(C)c2cccc(NC(=O)N[C@@H]3CCN(c4c(F)cccc4F)C3=O)c21 1467334484 KXLWINLFLKIUEK-FZKQIMNGSA-N 413.468 4.677 0 50 HJAA CN1CCN(CCOc2ccccc2NCc2cccc3[nH]c4ccccc4c23)CC1 1875341977 RFKGAZHTMQUXKD-UHFFFAOYSA-N 414.553 4.559 0 50 HJAA O=C(N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1cncs1 2325736769 DAKLCTCGXCLIMM-SFHVURJKSA-N 405.306 4.904 0 50 HJAA O=C(Nc1ccccc1NC(=O)c1ccc2ccccc2n1)c1coc(C2CCC2)n1 2325747737 CFBYONAZVJRIPG-UHFFFAOYSA-N 412.449 4.995 0 50 HJAA Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1 622439 LURPBGHCJBTAOF-UHFFFAOYSA-N 400.507 4.974 0 50 HJAA CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1-c1ccc(OC)cc1 676441 FGYUKIJZYRCWOQ-UHFFFAOYSA-N 416.934 4.666 0 50 HJAA c1ccc(Cn2c3ccccc3c3nnc(SCc4ccc5nonc5c4)nc32)cc1 720896 UBVOHUWQLLLZKW-UHFFFAOYSA-N 424.489 4.856 0 50 HJAA COc1cc(C(=O)N2CCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)cc(OC)c1OC 754189 PDNCPHXOZQZUPA-FQEVSTJZSA-N 420.509 4.509 0 50 HJAA CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Nc1ccc(I)cc1 826634 ZOBYHTYCKSCOOK-ZYHUDNBSSA-N 410.082 4.821 0 50 HJAA O=C(NCc1ccc2c(c1)OCO2)c1ccc(COc2cc(Cl)ccc2Cl)o1 1083444 NUQOITGZPVRJIN-UHFFFAOYSA-N 420.248 4.824 0 50 HJAA O=C(NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1)c1cccc(Cl)c1 1169116 BSAVXMUBXLVKIA-UHFFFAOYSA-N 408.870 4.670 0 50 HJAA CCOC(=O)C1=CN(c2ccc(C)c(C)c2)C=C(C(=O)OCC)C1c1cccs1 1170459 TUIYWVHGNXUWAD-UHFFFAOYSA-N 411.523 4.863 0 50 HJAA COc1ccc([C@H]2OC(=O)N(CCC3=CCCCC3)[C@@]2(O)c2ccc(OC)cc2)cc1 1422800 VSSWJASGGVCXDE-ILBGXUMGSA-N 423.509 4.933 0 50 HJAA Cc1cccc(C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)c1 1439611 BHTKSAHGHANOCQ-UHFFFAOYSA-N 405.523 4.513 0 50 HJAA CCCc1ccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)c3ccccc3n2)cc1 2867783 QXTHXVDDGOIMFT-UHFFFAOYSA-N 416.521 4.833 0 50 HJAA O=C(N[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)c1cccs1 2885396 CTNNJXFWBPJBMJ-KRWDZBQOSA-N 404.413 4.877 0 50 HJAA O=C(CCSCc1cccc(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1 2954089 XIVTWBPVGXUCLH-UHFFFAOYSA-N 409.382 4.966 0 50 HJAA COc1ccccc1CNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1 5025861 XYWKLPCQRJWMAJ-UHFFFAOYSA-N 411.914 4.894 0 50 HJAA O=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccc2c(c1)OCCO2 5195435 WLZMMJJANSLWSF-UHFFFAOYSA-N 404.447 4.692 0 50 HJAA O=C(C1CCCCC1)N(CC1CCN(Cc2ccccc2F)CC1)C[C@@H]1CCCO1 11873771 BKOKIIRMLBQNSX-QHCPKHFHSA-N 416.581 4.626 0 50 HJAA Cc1cc(C(=O)N2CCC(C)CC2)ccc1NCc1csc(-c2ccccn2)n1 225641960 NOIMOYNMLQSDTQ-UHFFFAOYSA-N 406.555 4.998 0 50 HJAA COc1ccc(C2(C(=O)Nc3ccccc3Cn3ccnc3C)CCCC2)cc1OC 952869415 SHVPYCNJEAUOBV-UHFFFAOYSA-N 419.525 4.708 0 50 HJAA C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)NCc1ccccc1F)OCCO3 1875341586 YQTFLSWIZLKUNF-INIZCTEOSA-N 410.489 4.695 0 50 HJAA CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1ccccc1OC 793541 ZOVMDAWODGVSEP-UHFFFAOYSA-N 418.522 4.858 0 50 HJAA Cc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cccs3)c2)c(C)c1 1108859 QRFNYEJIQPJNKW-UHFFFAOYSA-N 409.536 4.744 0 50 HJAA Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2oc3c(c2c1)C(=O)CC(C)(C)C3 1121864 TYBCZVGOKVGPIO-UHFFFAOYSA-N 401.459 4.836 0 50 HJAA O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 1227154 RSNNTFXIKZSNRI-UHFFFAOYSA-N 410.351 4.758 0 50 HJAA CCCOc1cc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)ccc1OC 2844730 SZVIBVDOWAAQKK-YBEGLDIGSA-N 416.271 4.591 0 50 HJAA CCCSc1nnc2c(n1)O[C@H](c1ccco1)Nc1ccc(Br)cc1-2 2978351 FBKDHSMRWRFPIZ-OAHLLOKOSA-N 419.304 4.899 0 50 HJAA Cc1ccccc1[C@@H]1CCCN(C(=O)CC[C@]2(Cc3ccc(F)cc3)CCC(=O)N2)C1 12099538 SXTFGBHGMJTWHX-RLWLMLJZSA-N 422.544 4.512 0 50 HJAA COc1cc(-c2n[nH]cc2CN2CCC[C@@H]2c2ccc(F)cc2)cc(OC)c1OC 12304994 ZKBORASCRRWFIV-LJQANCHMSA-N 411.477 4.579 0 50 HJAA Cc1c(C(=O)NCCCc2ccccc2)sc2ncnc(NCc3ccco3)c12 12332701 RFFKVRYSVNUHQV-UHFFFAOYSA-N 406.511 4.567 0 50 HJAA COC(=O)C1CCN(Cc2cn(-c3cc(C)ccc3C)nc2-c2ccccc2)CC1 12713697 JQGBVEOIFYDDRS-UHFFFAOYSA-N 403.526 4.541 0 50 HJAA CC[C@@H](C)c1ccc(S(=O)(=O)Nc2cnn(Cc3ccc(Cl)cc3)c2)cc1 17082777 ADFUWVNUKKVHGO-OAHLLOKOSA-N 403.935 4.899 0 50 HJAA FC(F)(F)c1ccccc1CN1CCN(Cc2cccc(Br)c2)CC1 19361479 BLFGFXFNFCQYCQ-UHFFFAOYSA-N 413.281 4.786 0 50 HJAA COc1ccc(-n2ccc3c(cnc4c(-c5cccc(Cl)c5)c(C)nn43)c2=O)cc1 19962556 UZQROJMZKRSZHS-UHFFFAOYSA-N 416.868 4.671 0 50 HJAA CCOc1ccc2nc(S[C@H]3CC(=O)N(c4ccc(C)c(C)c4)C3=O)sc2c1 100591735 CIECHWBGAXWZBK-SFHVURJKSA-N 412.536 4.736 0 50 HJAA Cc1ccc(Cl)cc1NC(=O)c1cccc(N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)c1 100888343 UFMTTYUTEDDWDA-ZNOIYHFQSA-N 410.901 4.826 0 50 HJAA CC(C)(C)Sc1ccc(NC(=O)N2CCC[C@@H](c3n[nH]cc3C(=N)O)C2)cc1 328603963 HWCQVMFMAAFRTD-CYBMUJFWSA-N 401.536 4.595 0 50 HJAA COc1ccc(CC(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)cc1OC 629951 UAAMCCFTNYAEKM-UHFFFAOYSA-N 401.466 4.508 0 50 HJAA CC1=C(C(=O)OCCC(C)C)[C@@H](c2ccc(OCc3ccccc3)cc2)NC(=O)N1C 817963 OPNPEQFJVYSJDH-HSZRJFAPSA-N 422.525 4.825 0 50 HJAA CCc1c(C)sc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1C(=O)OC(C)C 996231 YVHDZQYXQFGXFR-VQHVLOKHSA-N 401.484 4.565 0 50 HJAA COc1ccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3ccc(OC)cc3)c2C)cc1 1189469 JDRUIHOJTZBWRK-XMHGGMMESA-N 401.466 4.657 0 50 HJAA O=C(O)c1cc(Br)ccc1NC(=O)C(c1ccccc1)c1ccccc1 1216268 UPXKANAEFJRXET-UHFFFAOYSA-N 410.267 4.918 0 50 HJAA O=C(CSCc1c(F)cccc1Cl)Nc1ccccc1C(=O)N1CCCC1 2872199 HMJRPOWQSIYRAC-UHFFFAOYSA-N 406.910 4.587 0 50 HJAA O=C(N[C@@H]1CCCc2c1cnn2-c1cc(F)cc(F)c1)c1ccc(F)cc1Cl 11661208 XKQQZDYKVLAIIL-GOSISDBHSA-N 405.807 4.750 0 50 HJAA Cn1cc(CN2CCC(CO)(CCCc3ccccc3)CC2)c(-c2ccccc2)n1 11879885 ZCYKOPFDHAZTSZ-UHFFFAOYSA-N 403.570 4.685 0 50 HJAA O=C(NCc1cccnc1)[C@H]1CC12CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2 11995778 CGIIVYTUIOHTPY-AREMUKBSSA-N 423.560 4.571 0 50 HJAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc(CO)o2)cc1C 12074216 GEYCRQNVATTYPN-VWLOTQADSA-N 402.494 4.718 0 50 HJAA COc1ccc(-n2cc(CNCc3cc(C)n(C)n3)c(-c3ccccc3Cl)n2)cc1 12441680 SXCQVRSYANUTHW-UHFFFAOYSA-N 421.932 4.533 0 50 HJAA Cc1ccc(-n2cccn2)c(CN2CCC[C@@H](CCC(=O)Nc3ccccc3F)C2)c1 14956085 GIWWCXWVFXQSMY-FQEVSTJZSA-N 420.532 4.951 0 50 HJAA Cc1noc(C)c1COc1ccc(C(=O)Nc2ccc(-n3ccnc3)c(Cl)c2)cc1 20617521 QFAXKURAZUTOBU-UHFFFAOYSA-N 422.872 4.962 0 50 HJAA CCc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(C)cc4)[C@H]3C2=O)cc1 245309992 GRYBUPGQWXZFDB-TZRRMPRUSA-N 412.489 4.609 0 50 HJAA O=C(N[C@@H]1CCC[C@H]1c1ccc(C(F)(F)F)cc1)[C@H]1CCCN1C(=O)C1CCCC1 1875338797 MHCDKJCLCVGPAU-XUVXKRRUSA-N 422.491 4.639 0 50 HJAA CC(=O)c1cccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)c1 799070 AHNRGGGTDFEEOC-UHFFFAOYSA-N 424.382 4.870 0 50 HJAA O=C(Nc1ccc(F)cc1F)c1cnn2c1N[C@H](c1ccco1)C[C@@H]2C(F)(F)F 866720 KNZXMOBTPOJPNI-DZGCQCFKSA-N 412.318 4.667 0 50 HJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(C)ccc3C)ccc2C)cc1 1111232 XHBYRODPRVEMIO-UHFFFAOYSA-N 408.523 4.973 0 50 HJAA Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ccccc2)c1 1127127 UWXZXVMCSSBULM-UHFFFAOYSA-N 414.534 4.897 0 50 HJAA O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)Nc1ccccc1C(F)(F)F 4499399 COYKXYYMMYYEKC-UHFFFAOYSA-N 411.855 4.510 0 50 HJAA CC/C(=C\c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)SC 4737162 BPPUDEPKNJZROQ-FYWRMAATSA-O 408.590 4.734 0 50 HJAA O=C(CCc1ccccc1Cl)N1CC[C@]2(CCCN(CCc3ccccc3)C2)C1 11813169 RGSIEOWEQFVBDL-VWLOTQADSA-N 410.989 4.830 0 50 HJAA COc1cccc([C@H]2CCCN2C(=O)c2cc(COc3c(F)cccc3F)on2)c1 20452331 HEGKDLQWZQKURQ-HXUWFJFHSA-N 414.408 4.518 0 50 HJAA CCOC(=O)Cn1nc(C2CC2)c2c(C(F)(F)F)cc(-c3ccccc3OC)nc21 20615747 KXPMZVYCBHLRBJ-UHFFFAOYSA-N 419.403 4.566 0 50 HJAA CC(C)(C)c1ccc(Oc2ccc(C(=O)N(CCCO)Cc3cccnc3)cn2)cc1 2325711035 HJEHNVSOCRLXOO-UHFFFAOYSA-N 419.525 4.591 0 50 HJAA C[C@@](O)(CNC(=O)Nc1ccc(OCc2cccnc2)c(Cl)c1)C1CCCCC1 2325742986 KBYOSEGDACWTQL-JOCHJYFZSA-N 417.937 4.767 0 50 HJAA O=C(c1cc(O)nc2ccccc12)N1CC[C@H](c2ccc(C(F)(F)F)cc2F)C1 2325869160 ATOXUMCTKMFMGW-LBPRGKRZSA-N 404.363 4.728 0 50 HJAA Cc1ccc(-c2nc(NC(=O)c3nn(C)c(C)c3Br)sc2C)cc1C 653563 QJKDXOMDYFVTOS-UHFFFAOYSA-N 419.348 4.792 0 50 HJAA COc1ccccc1N1CCN(C(=O)c2sc3cc(F)ccc3c2Cl)CC1 2696147 QKXKCSBCCPNQGQ-UHFFFAOYSA-N 404.894 4.665 0 50 HJAA Cc1cc(C)c2c(-n3cccc3)c(C(=O)NCCCN3CCCC[C@H]3C)sc2n1 6780520 GHXRHNVOGGYXIP-GOSISDBHSA-N 410.587 4.698 0 50 HJAA O=C(NCCc1ccccc1)c1cnn2c1N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 8660809 XAMHOAKMLCKEJP-NVXWUHKLSA-N 420.460 4.577 0 50 HJAA COc1cc(Cl)c(CN2CCC[C@@](CO)(Cc3cccc(Cl)c3)C2)cc1OC 11814203 MGAPEMLRADUNBX-JOCHJYFZSA-N 424.368 4.828 0 50 HJAA O=C(c1ccc(-c2ccccc2)c(F)c1)[C@@H]1CCCN(C(=O)CCc2ccccn2)C1 11820977 BQPSMPKOHDPFPN-OAQYLSRUSA-N 416.496 4.942 0 50 HJAA Cc1cc(C)cc(-n2ncc3c2CCC[C@H]3NC(=O)CSc2nc(C)cs2)c1 11839631 WQNBBFNSEDCBLJ-GOSISDBHSA-N 412.584 4.540 0 50 HJAA O=C(c1ccc(-n2ccnc2)cc1)N(Cc1ccc(OCC2CCC2)cc1)C1CC1 12151114 UGKZOCWAHKEQGN-UHFFFAOYSA-N 401.510 4.856 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3)cc2CN(C)[C@H](C)c2ccon2)c(F)c1 12704009 WXTZBKXYMZULAJ-MRXNPFEDSA-N 406.461 4.868 0 50 HJAA Cc1c(C(=O)NCCc2ccccn2)sc2ncnc(N[C@@H](C)c3cccs3)c12 12726701 LEPLWMIESOHQNS-AWEZNQCLSA-N 423.567 4.602 0 50 HJAA Cc1cccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)OCc2ccccc2)c1 22033042 WTBCIBUBSUMFGB-HSZRJFAPSA-N 400.478 4.697 0 50 HJAA CN(Cc1cnccn1)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1 55245290 FYZIBQYAAMFUKW-UHFFFAOYSA-N 409.493 4.767 0 50 HJAA COCCN(C)Cc1cc2cc(OC)c(OC)cc2nc1-c1cccc(Cl)c1 72476516 CQMKUFVQSSUFDP-UHFFFAOYSA-N 400.906 4.651 0 50 HJAA COC(=O)[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC(=O)[C@]12C 257356758 KCWRJZPEFSQWMV-WTDIADLESA-N 418.574 4.565 0 50 HJAA O=C(C[C@@H](c1cccc2ccccc12)n1cccc1)N1CC[C@@]2(O)CCCC[C@H]2C1 263588227 QOWFWBDEKGRBJK-CVJWPJSTSA-N 402.538 4.774 0 50 HJAA COc1ccccc1-c1cccc(C(=O)N(C)C[C@H]2CCN(c3ccccc3)C2)c1 952874131 WZVIXKSILZZYEI-HXUWFJFHSA-N 400.522 4.961 0 50 HJAA C[C@H](NC(=O)c1c[nH]cc1-c1cnn(-c2ccccc2)c1)c1cc(F)c(F)c(F)c1 1875256765 ILHIHCIKTPNOJB-ZDUSSCGKSA-N 410.399 4.776 0 50 HJAA CC(C)COc1ncc(C(=O)NC[C@@]2(C)CCCN2Cc2ccccc2)cc1Cl 1875340459 BZTJRDXKXKCDOB-HSZRJFAPSA-N 415.965 4.554 0 50 HJAA CCOC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1C[C@H](C(C)C)OC2 1123515 JVQGRIZIAZTRPP-MRXNPFEDSA-N 418.584 4.509 0 50 HJAA COCCOC(=O)c1ccc(NC(=O)c2ccccc2CCc2ccccc2)cc1 1891460 YYAWMMFMHUNZPS-UHFFFAOYSA-N 403.478 4.527 0 50 HJAA CCOP(=O)(OCC)[C@H](NC(=O)c1cccc(C)c1)C(Cl)(Cl)Cl 2306201 QYMPYLVQPXQNPX-ZDUSSCGKSA-N 402.642 4.687 0 50 HJAA CCCOc1cccc(C(=O)Nc2cc3nn(-c4ccc(OC)cc4)nc3cc2C)c1 2959382 GXSHCRHLBZKKRI-UHFFFAOYSA-N 416.481 4.779 0 50 HJAA CC(C)c1ccc(S(=O)(=O)N2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)cc1 13235567 SUACDEUZPIEBSW-UHFFFAOYSA-N 414.615 4.614 0 50 HJAA Cc1nc2sc3c(c2c(=N)n1N)C[C@H](c1ccccc1)S[C@H]3c1ccccc1 13598804 MCDQFFDUGYETJT-MJGOQNOKSA-N 404.564 4.719 0 50 HJAA CCCCc1ccc(S(=O)(=O)Nc2c(C)nn(Cc3cccc(F)c3)c2C)cc1 17090381 QSWBJIOIMVKMJE-UHFFFAOYSA-N 415.534 4.831 0 50 HJAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)C2CC=CC2)CC1 95501112 GFPIUZMJQPGOFM-UHFFFAOYSA-N 403.570 4.597 0 50 HJAA COC(=O)CN1C(C)=Nc2ccc(Br)cc2[C@H]1c1cccc(Cl)c1 170612493 IWSCYYQCEPLFNM-GOSISDBHSA-N 407.695 4.730 0 50 HJAA Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 226827716 CVLPMAZXXKVYIN-BHDDXSALSA-N 418.880 4.700 0 50 HJAA C[C@H](c1ccc(C(F)(F)F)cc1)N1CCCN(C(=O)CCc2ccccc2)CC1 468239439 GLXNUQGZDUJMLB-GOSISDBHSA-N 404.476 4.934 0 50 HJAA COc1cc(C(=O)Nc2nn(-c3ccc(F)cc3)c3c2CCC3)ccc1OC(C)C 1469668302 PWJNVNYASNJUAG-UHFFFAOYSA-N 409.461 4.548 0 50 HJAA O=S(=O)(c1ccc(OC2CC2)cc1)N1CCc2sccc2[C@@H]1c1cccs1 1875317510 AJQUUNYOSFIJBV-HXUWFJFHSA-N 417.577 4.687 0 50 HJAA O=C(Nc1ccc(-c2n[nH]c(C3CC3)n2)cc1)c1cccc(Cc2ccc(O)cc2)c1 1875387273 YZQUBHRBZBJMMJ-UHFFFAOYSA-N 410.477 4.898 0 50 HJAA O=C(NCc1ccc2ccoc2c1)c1ccc(Cl)cc1I 2325735846 MXBGZZRHCLOAEN-UHFFFAOYSA-N 411.626 4.621 0 50 HJAA O=C(c1cc(COc2ccccc2)on1)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822644 GILVNDYUBLDKKA-UHFFFAOYSA-N 412.873 4.591 0 50 HJAA CS(=O)(=O)Nc1ccc(-c2csc(Nc3ccc(C(F)(F)F)cc3)n2)cc1 2325824020 MJRXUTBXUWPZTG-UHFFFAOYSA-N 413.446 4.944 0 50 HJAA Cc1sc([C@H](C)N)nc1C(=O)Nc1cnn(-c2cccc(Cl)c2)c1C(C)C 2325827546 JGSGNXWRUXWATP-NSHDSACASA-N 403.939 4.686 0 50 HJAA Cc1cccc(-n2c(SCC(=O)N3CCCC3)nnc2-c2ccc(Cl)cc2)c1 664166 XLWQEVKRESPFGX-UHFFFAOYSA-N 412.946 4.611 0 50 HJAA O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1ccc2c(c1)OCO2 1018993 QHZCMCTUCUGEPS-UHFFFAOYSA-N 403.257 4.554 0 50 HJAA CCOC(=O)c1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)c2ccco2)cc1 2836450 YEPOMEQNCPJIRJ-UHFFFAOYSA-N 412.829 4.614 0 50 HJAA CCCOc1ccc(C(=O)Nc2cccc(C(=O)Nc3ccccc3C(=O)O)c2)cc1 4524777 FLHVDDTUHAHUNS-UHFFFAOYSA-N 418.449 4.678 0 50 HJAA COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)Cc1ccc(Cl)cc1 11651500 SESJJDFIQFJWCG-UHFFFAOYSA-N 424.884 4.791 0 50 HJAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)Cc2cccnc2)cc1C 11873184 GPMNYEVFPKOETC-AREMUKBSSA-N 411.505 4.597 0 50 HJAA COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CCCC[C@@H]4C)c3N2)c1 12844973 TYPHZDMKCNQLCF-KKXDTOCCSA-N 422.451 4.567 0 50 HJAA CCCCN(Cc1ccccc1)C(=O)CCc1nnc([C@@H](OC)c2ccccc2)o1 14971600 JQDGFJWBAFZWGG-QHCPKHFHSA-N 407.514 4.567 0 50 HJAA COc1ccc(NC(=O)c2cc(CNCc3ccccc3C)cc(NC(C)=O)c2)cc1 14995110 NCXWHMANESRWKV-UHFFFAOYSA-N 417.509 4.504 0 50 HJAA Cc1cc(N2CCC3(CCCN3Cc3cnn(C(C)C)c3)CC2)c2ccccc2n1 72411946 VVUACPKYHMZWJV-UHFFFAOYSA-N 403.574 4.956 0 50 HJAA COc1ccc(-c2cs/c(=N/C(=O)c3ccccc3)n2-c2ccccc2)cc1OC 100724968 ZMDZTCZKTMFWMR-OCOZRVBESA-N 416.502 4.964 0 50 HJAA CC(C)(C)OC(=O)NC/C=C/CNC(=O)CCCc1cc(Cl)sc1Cl 170594450 KRVSRJQLCPHJDD-SNAWJCMRSA-N 407.363 4.575 0 50 HJAA C[C@@H]1CC[C@H]2C(=O)N(CNc3ccc(Oc4ccc5ccccc5c4)cc3)C(=O)[C@H]2C1 239025601 BWLZDFWYWRTESW-VEYWIMSWSA-N 414.505 5.423 0 50 HJAA O=C(O)C[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 958528073 ULSSAACQKPMMTB-QGZVFWFLSA-N 419.452 4.923 0 50 HJAA COC12CC3C[C@@H](C1)C(NC(=O)c1cc(-c4ccco4)nc4ccccc14)[C@@H](C3)C2 1875252167 ZSSCZBNELZVTNY-BMUGDLDNSA-N 402.494 4.818 0 50 HJAA Cc1cc(NC(=O)c2ccc(Cl)cc2)c(C)c(S(=O)(=O)c2ccccc2)c1O 719263 JIRAOHYEGCNTIQ-UHFFFAOYSA-N 415.898 4.748 0 50 HJAA O=C(NC(=S)Nc1ccc(Br)cn1)c1ccc(-c2ccccc2)cc1 724380 SGEZVUZPIHJFCM-UHFFFAOYSA-N 412.312 4.638 0 50 HJAA O=C(Nc1cccc(O)c1)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12 862872 VTOZHRLYZDNFFY-UHFFFAOYSA-N 416.334 4.512 0 50 HJAA CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccnc4)cc3n2)c(C)c1 1070473 JTTXRNQRJFJENZ-UHFFFAOYSA-N 414.513 4.531 0 50 HJAA COc1cc(NC(=O)COc2ccc(Cl)c(C)c2)ccc1NC(=O)c1ccco1 1218271 RLYOGOWRZKYRNU-UHFFFAOYSA-N 414.845 4.520 0 50 HJAA CC(=O)c1cccc(NC(=O)/C(=C/c2ccc(Cl)cc2)NC(=O)c2ccco2)c1 2841703 QQSMXWWNALSGAT-UNOMPAQXSA-N 408.841 4.545 0 50 HJAA CCOC(=O)/C=C(\C)N1N=C2c3ccc(OC)cc3CC[C@@H]2[C@@H]1c1ccc(F)cc1 4957007 CNWIOBKOAAZNKJ-MGGUNBIHSA-N 408.473 4.625 0 50 HJAA C[C@H](CN1CCCCC1)NC(=O)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 5048477 IIPFOFKMGBDELJ-MRXNPFEDSA-N 408.933 4.554 0 50 HJAA Cc1nccn1-c1ccc(NC(=O)[C@H]2CCCN(Cc3ccc(Cl)s3)C2)cc1 11820243 NTEVQWHEWJHGLO-INIZCTEOSA-N 414.962 4.746 0 50 HJAA CO[C@H](c1ccc2c(c1)CN(C(=O)[C@H]1Cc3ccccc3O1)CCO2)C1CCCCC1 11840503 SFPKHIDOMYIWMX-RPBOFIJWSA-N 421.537 4.679 0 50 HJAA O=C(CCC1CCN(C(=O)[C@H]2CC23CCCCC3)CC1)NCc1cccc(Cl)c1 12092135 JSXXSIYGRSHJFX-OAQYLSRUSA-N 416.993 4.945 0 50 HJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3[nH]c(C)cc3C)C2)cc1Cl 12471012 ZKFQGTMRHFKNIL-INIZCTEOSA-N 417.937 4.565 0 50 HJAA O=C(Nc1ccc2c(c1)CN(C/C(Cl)=C/c1ccccc1)CC2)c1ccncc1 19595701 KJIHVGQGSXJROT-HMAPJEAMSA-N 403.913 4.972 0 50 HJAA O=C(CCn1c(-c2ccccc2)cc2ccccc21)NC[C@H]1CC[C@H](C(=O)O)CC1 238900030 HUIALZQIOPPUPQ-KESTWPANSA-N 404.510 4.706 0 50 HJAA CCCC[C@@H]1C[C@@H]1C(=O)Nc1cccc2c(NC(=O)[C@@H]3C[C@H]3CCCC)cccc12 239309229 HILMVZXIHVVVGS-YHBROIRLSA-N 406.570 6.369 0 50 HJAA Cc1nsc2ncc(-c3nc(C(F)(F)c4ccc(Br)cc4)no3)cc12 1875260338 JXFXNQNRQIKWCW-UHFFFAOYSA-N 423.242 4.952 0 50 HJAA Cc1noc(C)c1-c1cccc(C2CC(N[C@@H](C)C(=O)NCCc3ccccc3)C2)c1 1875267090 YJQUOJPBGMJNSG-BIOCXDLKSA-N 417.553 4.541 0 50 HJAA CCOC(=O)c1cc(C(=O)c2ccc(OC)cc2)n2cnc(-c3ccc(F)cc3)cc12 633070 MQFUUEVLRLGHFU-UHFFFAOYSA-N 418.424 4.557 0 50 HJAA Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3Br)o2)cc1 847481 GBPHXEKTLXOVNB-UHFFFAOYSA-N 418.316 4.847 0 50 HJAA COc1cccc(NC(=O)[C@H]2CC2(c2cccc(OC)c2)c2cccc(OC)c2)c1 1024863 UCQFOLUWOIYCLU-HSZRJFAPSA-N 403.478 4.657 0 50 HJAA CCSc1nnc2c(n1)O[C@@H](c1c[nH]nc1-c1ccccc1)Nc1ccccc1-2 1168689 LCQWKMFIWICSOM-IBGZPJMESA-N 402.483 4.544 0 50 HJAA COc1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)OCC(Cl)=C(Cl)Cl)cc1 1233710 UZBLTEVAHYRCJJ-KBPBESRZSA-N 418.704 4.645 0 50 HJAA CC(=O)Nc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 2582899 FVLXPSCVGYITQG-UHFFFAOYSA-N 416.433 4.704 0 50 HJAA COc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(C)cc1Br 2890496 KAWYVHXRUPDVNJ-UHFFFAOYSA-N 412.349 4.864 0 50 HJAA COc1ccccc1-c1noc(CCCC(=O)Nc2cccc(C(F)(F)F)c2)n1 4810354 WEEIKRUUIUEVPC-UHFFFAOYSA-N 405.376 4.725 0 50 HJAA Cc1n[nH]c(C)c1CN(C)Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1 12112338 KDAJJGLUDOIJPW-UHFFFAOYSA-N 401.514 4.851 0 50 HJAA COc1cccc(-c2ccc(NC(=O)[C@H]3CCCN(C(=O)C4CCCC4)C3)cc2)c1 12440438 WWIMNAFAFHCLJG-NRFANRHFSA-N 406.526 4.730 0 50 HJAA COC(=O)c1ccc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2cccc(O)c2)cc1 23367291 AVZHJHQMNZNBTA-RUZDIDTESA-N 412.489 4.808 0 50 HJAA C[C@@H](C(=O)N1CCCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1)c1ccccc1 169753024 RSYPIRUGWOOENH-QGZVFWFLSA-N 408.933 4.573 0 50 HJAA O=C(c1csc(-c2ccccc2)n1)N1CCC[C@H](n2ccc(C(F)(F)F)n2)C1 170593903 ORQKIIFZSCUHQA-AWEZNQCLSA-N 406.433 4.503 0 50 HJAA CCCSc1sc(-n2nc(C)cc2C)nc1S(=O)(=O)c1ccc(C)cc1 1857800103 QZNHWSYYQGDYEO-UHFFFAOYSA-N 407.586 4.589 0 50 HJAA Cc1cc2c(cc1C)N[C@H](CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)N2 955343 MRRCVFSDJFCOJL-MRXNPFEDSA-N 411.811 4.737 0 50 HJAA O=S(=O)(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Br)cc1 1185375 UGXMFHNMZVLEPT-UHFFFAOYSA-N 414.630 4.922 0 50 HJAA O=C(NCc1ccco1)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 1217130 BMGJWTYXUJRUNT-UHFFFAOYSA-N 420.778 4.592 0 50 HJAA O=C(C1CCCCC1)N(Cc1ccc(OC[C@@H]2CCOC2)cc1)Cc1cccnc1 11910953 UMMXZGCJTKSQLV-JOCHJYFZSA-N 408.542 4.606 0 50 HJAA Cc1ccccc1CCN1CCC(CN(C(=O)Cc2ccncc2)C2CCCC2)CC1 12208626 MEEOPIIFIIENEX-UHFFFAOYSA-N 419.613 4.658 0 50 HJAA COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3cccc(C)n3)C2)cc1Cl 12303352 KOWPFFHQVSGCHN-KRWDZBQOSA-N 401.938 4.683 0 50 HJAA CC(=O)c1ccc(C(=O)N2CCC[C@@H](CCC(=O)Nc3ccc(F)cc3C)C2)s1 12705819 VEVCKPFCUHJISB-INIZCTEOSA-N 416.518 4.669 0 50 HJAA Cc1cc(C(=O)Nc2ccn(Cc3ccccc3)n2)c2c(C)nn(-c3ccccc3)c2n1 13960951 CFGRRJUYYPRFCY-UHFFFAOYSA-N 422.492 4.534 0 50 HJAA CNC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@H](c1cccs1)C2 15006335 RHBFXRAEVSGSSC-SFHVURJKSA-N 416.955 4.610 0 50 HJAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccncc2)cc1OC 19892544 DFYUZZZPOQYICT-WMZHIEFXSA-N 421.884 4.995 0 50 HJAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)N3CCN(Cc4ccccc4)CC3)c2c1 20407710 SGKFEILYZBLODV-UHFFFAOYSA-N 422.532 4.563 0 50 HJAA O[C@H]1Cc2ccccc2[C@H]1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 35919624 SUSUBFXIXQAEHC-LSDHHAIUSA-N 420.378 4.669 0 50 HJAA CC1=CC(C(F)(F)F)=N[B-](c2ccccc2)(c2ccccc2)N1Cc1ccccc1 334157063 GEQWVLMNQWXPHL-UHFFFAOYSA-N 405.252 4.666 0 50 HJAA Cn1c(C(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@H]32)cc2ccc(Cl)cc21 888087831 BWCXJFJKOLWLLF-RSKVWTTASA-N 423.988 4.867 0 50 HJAA Cc1c([C@@H](C)NC(=O)NCC2CCN(c3ccncc3)CC2)sc2ccccc12 1478300486 MTEZDDTVZGSYDD-QGZVFWFLSA-N 408.571 4.882 0 50 HJAA CCc1nc(C)c(C(=O)N2CCC[C@]3(CCc4cnc(-c5ccccc5)nc43)C2)s1 1704315437 DOIJGJOZZWGOTJ-DEOSSOPVSA-N 418.566 4.591 0 50 HJAA Cc1nn(Cc2ccc(F)cc2)c2sc(-c3nc([C@@H](N)c4ccccc4)no3)cc12 2325705556 FNSPFUBQRKTGSE-IBGZPJMESA-N 419.485 4.692 0 50 HJAA COc1cc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)ccc1OC(C)=O 4301367 NNUQPAZCUWYCPT-OFVILXPXSA-N 414.461 4.863 0 50 HJAA CCC(=O)n1nc(NCc2ccc(Cl)cc2)nc1NCc1ccc(Cl)cc1 4723819 CYGVZCNJPOEGFE-UHFFFAOYSA-N 404.301 4.859 0 50 HJAA COc1ccccc1C(=O)Nc1ccc2c(c1)CN(Cc1c[nH]c3ccccc13)CC2 12703936 QVMNWTCCLCJBHP-UHFFFAOYSA-N 411.505 4.987 0 50 HJAA O=C(NCc1nnc(SCC2CCCCC2)n1-c1ccc(F)cc1)c1ccoc1 14987580 ZKVSLBVLSXYMSH-UHFFFAOYSA-N 414.506 4.602 0 50 HJAA CCc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1 17091214 VGRXSADTZITFDQ-INIZCTEOSA-N 417.600 4.621 0 50 HJAA CCc1csc(NC2CCN(C(=O)C[C@H](c3ccccc3)C(F)(F)F)CC2)n1 170598406 NPDIPBDIMYDKQX-QGZVFWFLSA-N 411.493 4.845 0 50 HJAA CCN(C[C@H]1CCN(Cc2ccccc2)C1)C(=O)C[C@@H](c1cccs1)n1cccc1 170608047 SJTIFQJXXHCDHT-GOTSBHOMSA-N 421.610 4.900 0 50 HJAA O=C(NC[C@H]1CCCN2CCCC[C@@H]12)c1cc2cc(Br)ccc2s1 170613954 DYWSESICKUPINO-CJNGLKHVSA-N 407.377 4.658 0 50 HJAA Cc1ccc2c(c1)[C@@](C)(c1ccccc1)CC(C)(C)N2C(=O)CSc1nncn1C 856727 OLIDMKUEVZBBNP-XMMPIXPASA-N 420.582 4.737 0 50 HJAA O=C(Nc1ccccc1N1CCOCC1)c1cccc2c(Br)cccc12 1095351 BZQUZEPDIWTSPZ-UHFFFAOYSA-N 411.299 4.691 0 50 HJAA CC(C)c1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccs2)s1 1119549 LXKDBBHZEAQRFY-OAHLLOKOSA-N 409.492 4.579 0 50 HJAA CCOc1cccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2C)c1 1124641 WVBMVGLBVAZXRU-UHFFFAOYSA-N 416.934 4.573 0 50 HJAA CCCCOc1ccc(NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1 1775852 RDUVNLMGSBXGED-UHFFFAOYSA-N 414.461 4.918 0 50 HJAA CCCCOC(=O)c1cc(NC(=S)NC(=O)/C=C/c2ccccc2)ccc1Cl 2997591 QTTZVIMVHUNOBZ-FMIVXFBMSA-N 416.930 4.823 0 50 HJAA CCc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCCCC2)cc1 6721226 HCYHACCZTIURKD-UHFFFAOYSA-N 406.555 4.913 0 50 HJAA COc1ccc(OC2CCN(C3CCCC3)CC2)c(C(=O)N2CCCCCCC2)c1 12592619 RRDVLIQBDFFNNR-UHFFFAOYSA-N 414.590 4.887 0 50 HJAA COc1cc(NC(=O)c2c(-c3ccccc3Cl)noc2C)cc(OC)c1OC 13326058 YAIMXFCGJVPIMJ-UHFFFAOYSA-N 402.834 4.582 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3F)cc2CN(C)[C@H](C)c2ccon2)cc1 14976914 QEWGWHQALATUTH-MRXNPFEDSA-N 406.461 4.868 0 50 HJAA CC[C@@H](C(=O)Nc1cc(C)ccc1F)n1ccc(C(=O)Nc2cc(C)ccc2F)n1 20617400 HMVMZXFYZQBZFU-FQEVSTJZSA-N 412.440 4.620 0 50 HJAA Cc1ccc(-c2cc(C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3c3ccccn3)[nH]n2)o1 20998633 BSTXXAIHOGKUME-DEOSSOPVSA-N 423.476 4.642 0 50 HJAA 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]3C[C@@H](O)[C@@]21C 118912986 ZHUOOEGSSFNTNP-QTAXCRFASA-N 406.607 4.566 0 50 HJAA Brc1cccc(-c2noc(-c3ncn4c3CO[C@H](c3ccccc3)C4)n2)c1 263616829 KTCVROTXDKYPLL-KRWDZBQOSA-N 423.270 4.634 0 50 HJAA COc1ccc(CCC(=O)N2CCC[C@@H]2c2nc(-c3ccccc3Cl)no2)cc1 263617905 QGRAJRMRBMJPAP-LJQANCHMSA-N 411.889 4.695 0 50 HJAA COc1ccc(Oc2ccc(C(=O)N(C)[C@@H]3C[C@@H]4C[C@H](N(C)C)C[C@@H]4C3)cc2)cc1 1529190140 FOPMEFKFKMMQJV-FXELSEDVSA-N 408.542 4.678 0 50 HJAA Cc1ccc(-c2n/c(=N\c3ccccc3)sn2CS(=O)(=O)c2ccccc2)cc1 1857666290 HYCVODOHHKIKGO-GHVJWSGMSA-N 421.547 4.584 0 50 HJAA O=C(CSc1nnc(-c2cccc(F)c2)n1-c1ccccc1)Nc1ccccc1 711127 OSEXXEYKXHUERF-UHFFFAOYSA-N 404.470 4.804 0 50 HJAA COc1ccc(CCNC(=O)[C@@H](Sc2ccccc2)c2ccccc2)cc1OC 996226 RYFRNFYHRZYOKK-QHCPKHFHSA-N 407.535 4.896 0 50 HJAA biogenic COc1cccc([C@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2ccccc2)N2NC=NC2=N3)c1 2542270 RWQOEKGAOSICQI-JWQCQUIFSA-N 422.488 4.808 0 50 HJAA CCCOc1ccc(Nc2nnc(-c3cc4cc(OC)ccc4oc3=O)s2)cc1 2953488 KQEVYDRPHFQNLL-UHFFFAOYSA-N 409.467 4.853 0 50 HJAA COc1ccc(CNC(=O)c2c(-c3cc(Cl)c(OC)c(Cl)c3)noc2C)cc1 3030891 XVLAATDFYXYTCW-UHFFFAOYSA-N 421.280 4.904 0 50 HJAA CCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1ccc(Cl)cc1 3276696 PKDKDNHTBADSFR-UHFFFAOYSA-N 412.946 4.690 0 50 HJAA Cc1c(C(=O)OCCOc2ccccc2)[nH]c2c1C(=O)C[C@@H](c1ccc(F)cc1)C2 4911459 HCQSJPOTQVUJNS-KRWDZBQOSA-N 407.441 4.611 0 50 HJAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC[C@@H](CN2CCCC2=O)C1 12457186 RZPSLOYOQIWZIG-MRXNPFEDSA-N 421.463 4.503 0 50 HJAA CC1(C)[C@H]2CC=C(CN3CCC(Oc4ccc(C(=O)N5CCCC5)cc4)CC3)[C@@H]1C2 12582148 VQJQQBYFZLLTPE-URXFXBBRSA-N 408.586 4.758 0 50 HJAA COc1ccccc1C1=NO[C@@H](C(=O)Nc2ccccc2Sc2ccccc2)C1 13961078 AJOWRTQROZHVDR-OAQYLSRUSA-N 404.491 4.978 0 50 HJAA O=C(Nc1ccc(-c2ccco2)cc1)[C@H]1CCCN(C(=O)c2cc3sccc3[nH]2)C1 20908303 MMODDQLSTZEMDI-INIZCTEOSA-N 419.506 4.980 0 50 HJAA O=C(O)[C@@H]1C[C@H]2C[C@H]1[C@@H]1[C@@H]2[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl 254518519 NYMAXICBMAYDRR-VVDBBAEESA-N 410.939 4.805 0 50 HJAA O=C(NCC(Cc1ccccc1)Cc1ccccc1)N[C@H]1CCCc2nc(O)ccc21 467798752 ZDLBUYZMRNVTHH-DEOSSOPVSA-N 415.537 4.565 0 50 HJAA CC[C@H](NC(=O)[C@H](C)c1cn(C)c2ccccc12)[C@H](O)c1ccc(C(F)(F)F)cc1 1875262231 NOJPLGSTMCLLQE-XWRIVVANSA-N 418.459 4.929 0 50 HJAA COC(=O)c1cc(COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)cs1 2084329514 ZDLMOESUPOLMPW-UHFFFAOYSA-N 408.431 4.593 0 50 HJAA COc1ccc(-c2nc3cc(NC(=O)c4ccc(OC)c(OC)c4)ccc3o2)cc1 849039 GHAIMXVIOXUSBL-UHFFFAOYSA-N 404.422 4.773 0 50 HJAA O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)Nc1cccc(F)c1 996060 MPPGWPGJWYZYFV-UHFFFAOYSA-N 422.460 4.943 0 50 HJAA Cc1ccc(N2C[C@H](C(=O)Nc3ccc(OCc4ccccc4)cc3)CC2=O)cc1 1049100 YGMUKUSAVXVWCV-HXUWFJFHSA-N 400.478 4.566 0 50 HJAA Cc1onc(-c2ccccc2)c1C(=O)Nc1cccc(C(=O)NCc2ccccc2)c1 1053444 SCUHOVAOSSXWNY-UHFFFAOYSA-N 411.461 4.832 0 50 HJAA CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(I)cc1 1118717 PUJSXDXFIJCKJS-UHFFFAOYSA-N 415.658 4.741 0 50 HJAA O=C(CSc1ncn[nH]1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 5650244 KVEQXOIUQDVPSA-UHFFFAOYSA-N 408.430 4.745 0 50 HJAA CCCN(CC1CC1)C(=O)c1cc(-c2csc3ccccc23)cc(-n2cnnn2)c1 12000672 KVXAMGRFRWKGLJ-UHFFFAOYSA-N 417.538 4.806 0 50 HJAA CSCc1ccc(C(=O)N(C)CC2CCN(CCc3ccc(Cl)cc3)CC2)o1 12024858 RYMDJEQPMDPVTL-UHFFFAOYSA-N 421.006 4.823 0 50 HJAA Cc1nc(N2CCC(C(=O)N3CCC[C@@H](c4ccccc4)C3)CC2)nc2ccccc12 12202885 BGOHMRYOFBWMQH-JOCHJYFZSA-N 414.553 4.561 0 50 HJAA COc1ccc(F)c(-c2nc(CN3CCC[C@@H](OCc4ccccc4)C3)c(C)o2)c1 12704035 IZVWLYQWLFBFBV-HXUWFJFHSA-N 410.489 4.979 0 50 HJAA Cc1ccc(S(=O)(=O)/C(=C\Sc2ccccc2)NC(=O)c2ccccc2)cc1 37246219 NAEAFUBEXIYXLT-PGMHBOJBSA-N 409.532 4.790 0 50 HJAA O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)[C@@H]1CCCN(c2nccs2)C1 95516552 QIVKWCYLYLIOEH-MRXNPFEDSA-N 403.511 4.542 0 50 HJAA CSc1nc2ccc(N3C(=O)[C@@H](c4cc(F)c(F)c(F)c4)N(C)C3=O)cc2s1 771804138 ITLZHFDHOTXWHB-OAHLLOKOSA-N 423.441 4.575 0 50 HJAA C[C@@H](Cc1cccc(F)c1)NC(=O)c1c[nH]cc1-c1cc(Cl)c2c(c1)OCCO2 1875260549 KUEJXPYGOXDXTB-ZDUSSCGKSA-N 414.864 4.606 0 50 HJAA CCN(Cc1ccc(O)cc1)C(=O)c1c(-c2cccc(Br)c2)noc1C 2325715494 FSNARASUNQQVEK-UHFFFAOYSA-N 415.287 4.780 0 50 HJAA O=C(CSc1nnc2scc(-c3ccc(Cl)cc3)n12)N1CCCCCC1 1099203 JCCDEOKBFGQUKU-UHFFFAOYSA-N 406.964 4.606 0 50 HJAA CC[C@@H](C)c1ccc(O)c(NC(=S)NC(=O)c2ccc(Br)cc2)c1 1184238 SRDAMXICUATWGC-LLVKDONJSA-N 407.333 4.795 0 50 HJAA O=C(c1ccccc1I)N(Cc1ccccc1)c1ccccn1 1194636 OIALZDLQPQTPFG-UHFFFAOYSA-N 414.246 4.533 0 50 HJAA CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)cc(C)c2cc1Cl 1787961 YGGFYRCZFMDULE-VOJFVSQTSA-N 423.893 4.600 0 50 HJAA O=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 5042053 PYATUWGNFIZYNX-UHFFFAOYSA-N 408.373 4.794 0 50 HJAA COc1ccccc1C(=O)Nc1ccnn1C1CCN(CCCC2CCCC2)CC1 12001415 XFAOFFOCJDKJPH-UHFFFAOYSA-N 410.562 4.751 0 50 HJAA CC(C)CN(C)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 12243944 DLDPJJRLOFDYCC-UHFFFAOYSA-N 401.967 4.696 0 50 HJAA COc1ccc(-n2ncc([C@@H](C)NCc3cccc(-n4nc(C)cc4C)c3)c2C)cc1 12718221 JURMFKDBEIHQRJ-LJQANCHMSA-N 415.541 4.843 0 50 HJAA COc1ccc(OCC(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)c(O)c2)cc1 22229278 RKWPWETZGWYCKY-UHFFFAOYSA-N 424.840 4.880 0 50 HJAA c1ccc(-c2cnc(-c3ccncc3)nc2[C@H]2CCCN([C@H]3CCSC3)C2)cc1 104320113 IMFWWHSWTULOTP-SFTDATJTSA-N 402.567 4.891 0 50 HJAA CC1CCN(C(=O)CC[C@@H]2CN(Cc3ccc4ccccc4c3)CC[C@@H]2N(C)C)CC1 207540300 LZSSOUFNXUTLTR-FTJBHMTQSA-N 421.629 4.631 0 50 HJAA O=C(Nc1ccc(Br)c2cccnc12)c1ccc(NC(=O)C2CC2)s1 225760300 UWXODROXRSZRBV-UHFFFAOYSA-N 416.300 4.660 0 50 HJAA CCCCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(F)cc2)cc1 239310285 IHOUFQCFAKWWPJ-AHWVRZQESA-N 416.496 6.247 0 50 HJAA CCO[C@H](C)c1nc(CN2[C@H](C)C[C@H](C(=O)N[C@H](C)CC)[C@@H]3CCCC[C@H]32)cs1 252671074 MPPZIXAFTCORID-LLLQWQLGSA-N 421.651 4.925 0 50 HJAA O=C(N[C@@H]1CC[C@H](Cc2ccccc2)C1)N(Cc1cccc(O)c1)[C@H]1CC[C@H](O)CC1 1469847657 RZAJTVZDCFYVCJ-MSNJVRRCSA-N 422.569 4.619 0 50 HJAA O=C(c1cc(-c2ccc3ccccc3c2)[nH]n1)N1CCN[C@@H](c2ccc(Cl)cc2)C1 1875332386 ZUYRSTFEBPIOPD-HSZRJFAPSA-N 416.912 4.670 0 50 HJAA CC(C)[C@H](c1ccccc1)S(=O)(=O)NC(=O)c1cccn1[C@@H](C)Cc1ccccc1 1875343884 XPQGLSOQFKMUDF-WMZHIEFXSA-N 424.566 4.749 0 50 HJAA CCC(CC)n1nc(COC(C)C)nc1-c1ccc(N2C[C@H](C)O[C@@H](C)C2)cc1 1875349412 WGBMJUZVYDMYQQ-ROUUACIJSA-N 400.567 4.845 0 50 HJAA C[C@@H](NC(=O)c1cc(-c2cccs2)nc2onc(C3CC3)c12)[C@@H](O)c1ccccc1 2325736239 PKMHEFOVWSBMBX-LRTDBIEQSA-N 419.506 4.681 0 50 HJAA COc1ccc(O[C@@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)cc1 836593 YGPFWZZTLGLHIE-SNQZOLJRSA-N 400.689 4.600 0 50 HJAA biogenic O=C(COc1ccc(Cl)cc1)Nc1ccc(I)cc1Cl 1217392 IJBJQXPHYWGRLX-UHFFFAOYSA-N 422.049 4.616 0 50 HJAA COc1cc(/C=C2/N=C(c3cccc4ccccc34)OC2=O)ccc1OC(=O)C(C)C 2752949 ZYWUUXOSINWGQB-DEDYPNTBSA-N 415.445 4.754 0 50 HJAA O=C(CSc1ccccn1)Nc1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1 4535512 QVTHDOLLNUZGSF-UHFFFAOYSA-N 421.566 4.967 0 50 HJAA COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(Cc1ccsc1)CC2 12385222 LWZSPWPGMDMPPM-UHFFFAOYSA-N 406.551 4.886 0 50 HJAA O=C(Nc1ccc(Oc2cccnc2)cc1)[C@H]1CCCCN1C/C=C/c1ccco1 12449203 BWLGCKVMUAXIOB-KURNWNDPSA-N 403.482 4.973 0 50 HJAA Cc1csc(SCC(=O)N[C@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2)n1 12591303 QAXOXHKSJGFIJX-KRWDZBQOSA-N 412.584 4.559 0 50 HJAA O=C(Cc1cccs1)N1CC[C@H]2[C@H](CCCN2C/C(Cl)=C/c2ccccc2)C1 14954859 NLNGLPSKTFSYCI-RHIHUGHQSA-N 415.002 4.883 0 50 HJAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(C(=O)C2=CCCCC2)C1 15063336 YIKKEJWPHFJJSP-INIZCTEOSA-N 404.938 4.806 0 50 HJAA Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCN(c2ccccc2)C(=O)C1 15077597 AGLOARRIJUTWLG-UHFFFAOYSA-N 415.415 4.518 0 50 HJAA CCc1ccccc1NC(=O)Nc1ccc(S(=O)(=O)N2[C@@H](C)CCC[C@@H]2C)cc1 17090393 GAOWDHBRGNSRRQ-IRXDYDNUSA-N 415.559 4.845 0 50 HJAA O=C(C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)N1CCc2ccccc2C1 45771104 LJCZPEMRADTEBD-UHFFFAOYSA-N 403.353 4.790 0 50 HJAA Cc1c(CS(C)(=O)=O)cccc1NC(=O)Nc1ccc2c(c1)Cc1ccccc1-2 170629729 BQTPNDPQEVXBRY-UHFFFAOYSA-N 406.507 4.755 0 50 HJAA Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)/C=C/c1cccc(C(F)(F)F)c1 253390339 RQUBVXHAKAIPFW-PWIIPBGMSA-N 400.444 4.862 0 50 HJAA OC[C@H](Nc1cc(-c2cccc(Cl)c2)ncn1)c1cccc(Br)c1 1458250885 BRNYDDSLDKCSEG-KRWDZBQOSA-N 404.695 4.705 0 50 HJAA Cc1ccc(NC2(C(=O)NCc3ccc(N4CCCC4=O)cc3)CCCCC2)cc1 1506424698 MQBGGWGFDOJJKR-UHFFFAOYSA-N 405.542 4.553 0 50 HJAA CCOC(=O)c1cnc2c(CC)cccc2c1NCCc1ccc(OC)c(OC)c1 955154 AQWPWDBGEJRQQE-UHFFFAOYSA-N 408.498 4.646 0 50 HJAA COc1ccc(C(=O)[C@H](OC(=O)c2ccc(C)c(NC(C)=O)c2)c2ccccc2)cc1 993120 XDGSYEQPTFEGEM-XMMPIXPASA-N 417.461 4.743 0 50 HJAA COC(=O)c1ccc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc1 1154159 MMNNJYGRKKOOGB-UHFFFAOYSA-N 400.228 4.748 0 50 HJAA CCCOc1ccc(-c2csc(NC(=O)c3cc4ccccc4oc3=O)n2)cc1 1783160 WFONBJGUBZYRIT-UHFFFAOYSA-N 406.463 4.958 0 50 HJAA CCOc1cc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cc(OCC)c1OCC 2083796 LZYFSISCXNOALU-UHFFFAOYSA-N 423.893 4.806 0 50 HJAA C[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1 5735820 BQYJATMQXGBDHF-BFUOFWGJSA-N 406.269 4.666 0 50 HJAA biogenic,in-vitro O=C(CC[C@@H]1CCCN(Cc2ccc(C3CCCCC3)s2)C1)N1CCOCC1 14955682 ZDBDLSGJUHTJCA-IBGZPJMESA-N 404.620 4.647 0 50 HJAA Cc1ccsc1CNc1ccc(C(=O)N2CCC[C@@H](Cn3ccnc3C)C2)cc1 55369254 IOSMEELBMPJASO-IBGZPJMESA-N 408.571 4.726 0 50 HJAA O=C1C[C@H](c2cccc(O)c2)c2c(ccc3c(=O)c(-c4ccccc4F)coc23)O1 263585271 GXTRAVDZMQTJQX-QGZVFWFLSA-N 402.377 4.746 0 50 HJAA biogenic Cc1ccc(C[C@H](NC(=O)N2CCn3c(cc4ccccc43)C2)c2ccccn2)cc1 464209048 DTEIKFWVOVAZHI-DEOSSOPVSA-N 410.521 4.854 0 50 HJAA O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCCc2ccccc21 646543 JXSNAYBCMUPFBX-UHFFFAOYSA-N 419.428 4.827 0 50 HJAA COc1ccccc1-c1nc(S(=O)(=O)c2ccccc2)c(NCc2ccccc2)o1 904471 KXJHFCVZVDRICZ-UHFFFAOYSA-N 420.490 4.795 0 50 HJAA COc1cc2c(c(OC)c1OC)[C@@H](c1cccc(Oc3ccccc3)c1)CC(=O)N2 1068742 AZPMGGZNECBHFQ-GOSISDBHSA-N 405.450 4.979 0 50 HJAA Cc1cc(I)ccc1NS(=O)(=O)c1ccc2ccccc2c1 1116516 GPRAORPPOXUERI-UHFFFAOYSA-N 423.275 4.554 0 50 HJAA O=C(CSCc1ccccc1Cl)Nc1ccc(C(=O)Nc2nccs2)cc1 1142565 SBXIAARMDZITBQ-UHFFFAOYSA-N 417.943 4.921 0 50 HJAA COc1ccc(C[C@H](C)CC(=O)Nc2ccc(I)cc2)cc1 1159090 PJDVVUIOLTVRCX-ZDUSSCGKSA-N 409.267 4.507 0 50 HJAA O=C(COC(=O)COc1ccc(Cl)cc1Cl)Nc1ccc(Cl)c(Cl)c1 1186656 WLEHSZGLRWRGOO-UHFFFAOYSA-N 423.079 4.861 0 50 HJAA C[C@@H](C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(F)(F)F 2583193 QITBKIGOBMSJBN-SGTLLEGYSA-N 407.388 4.567 0 50 HJAA Fc1ccccc1N1CCN(C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1 4712144 HITINXRAUSSSLH-UHFFFAOYSA-N 421.482 4.631 0 50 HJAA Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccccc3)ccc2C)c1 4809309 DUQVAYGZMOMVMU-IBGZPJMESA-N 422.550 4.904 0 50 HJAA COc1ccc(-c2nc(NCc3ccccc3)n(C(=O)CCc3ccccc3)n2)cc1 4813598 GTDLBWFYDYEQJM-UHFFFAOYSA-N 412.493 4.839 0 50 HJAA COc1cc(-c2nc3c4c5c(sc4ncn3n2)C[C@@H](C)CC5)ccc1OC(F)F 6920454 HDSDCWZXFUXSRH-JTQLQIEISA-N 416.453 4.741 0 50 HJAA CCN(Cc1ccccc1)c1nc(CNC(=O)[C@H]2CC=CCC2)nc2ccccc12 12135624 KZQJKLWWFIFZKS-FQEVSTJZSA-N 400.526 4.629 0 50 HJAA CC[C@H](NC(=O)c1cc(COc2cccc3cnccc23)on1)c1ccc(F)cc1 12718769 LBMPUDNDAFQVAD-FQEVSTJZSA-N 405.429 4.822 0 50 HJAA Cc1nc(CN(C)Cc2ccc(OCCN(C)C(=O)C3CCCCC3)cc2)cs1 14985011 GLUXBXHECJTNKG-UHFFFAOYSA-N 415.603 4.501 0 50 HJAA COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CC(=O)N2c2ccccc2C)cc1 21168273 ZNAPZLNMKPACRB-RUZDIDTESA-N 403.478 4.700 0 50 HJAA COCCCC[C@H](NC(=O)Nc1cnn(Cc2ccc(F)cc2)c1)c1ccccc1 1875336695 KKXQQCLVTNKSHA-QFIPXVFZSA-N 410.493 4.750 0 50 HJAA Cc1noc(C)c1COc1ccccc1C(=O)O[C@@H](C)c1cc(Br)no1 1875357382 FEVZIYWILSDVTC-LBPRGKRZSA-N 421.247 4.539 0 50 HJAA CC[C@H](C(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1)c1ccccc1 1049232 FLJIQHAVZDIVAZ-QHCPKHFHSA-N 422.550 4.640 0 50 HJAA Cc1ccc(-n2c(=O)c3c4c(sc3n3c(S)nnc23)C[C@@H](C(C)(C)C)CC4)cc1 2293784 HULKOQKPRZORPD-ZDUSSCGKSA-N 424.595 4.843 0 50 HJAA CCc1c(C)sc(NC(=O)CCCOc2ccc(Cl)cc2Cl)c1C(N)=O 2767157 IXYGDCRHPIONIE-UHFFFAOYSA-N 415.342 4.822 0 50 HJAA Cc1sc(NC(=O)c2ccccc2COc2ccc(F)cc2F)c(C(N)=O)c1C 2788080 UXEJNZRVPIXOKI-UHFFFAOYSA-N 416.449 4.573 0 50 HJAA C[C@@H]1CCCCN1c1ccc(NC(=O)c2cccc(I)c2)cc1 4820781 BWVJSOKWLINUOO-CQSZACIVSA-N 420.294 4.922 0 50 HJAA Cc1c(C(=O)N[C@H](C)Cc2ccsc2)sc2ncnc(NC3CCCC3)c12 12219060 ZYKVSBFQJQSHGS-GFCCVEGCSA-N 400.573 4.777 0 50 HJAA CCN(CC)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1 22309248 XHEQSRJCJTWWAH-UHFFFAOYSA-N 422.533 4.538 0 50 HJAA in-vitro CC(C)c1cc(C(=O)Nc2ccccc2)c(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)s1 239121026 JDNUHGUKYOZZEW-KODHJQJWSA-N 424.522 4.585 0 50 HJAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(Cl)cc2)cc1 239386717 QCHHYMALLMRIRG-UPVQGACJSA-N 404.897 5.981 0 50 HJAA O=C1[C@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1Cc1ccc(F)cc1 240203779 JTDNFYAOHPSUBJ-OJJQZRKESA-N 411.476 5.064 0 50 HJAA CC(C)[C@@H](NC(=O)c1ccc(Br)cc1)c1nc(-c2ccccc2)no1 252494023 NIRMGQFFOPCECQ-MRXNPFEDSA-N 400.276 4.626 0 50 HJAA Cc1ccnc(Oc2ccc(NC(=O)N(C)CCOc3cccc(Cl)c3)cc2)n1 441094203 JGEREEDMKNNEIP-UHFFFAOYSA-N 412.877 4.773 0 50 HJAA CCCOc1ccc2c(c1)C[C@@H](C)N(C(=O)c1cc(NC(N)=O)ccc1Cl)[C@H]2C 1875362678 OVRULYIXAMHIKG-KGLIPLIRSA-N 415.921 4.767 0 50 HJAA C[C@H](NC(=O)c1ccc(O)c(-c2ccccc2)c1)c1nc(COc2ccccc2)no1 2325748042 AWRGCWQMPXUHHP-INIZCTEOSA-N 415.449 4.512 0 50 HJAA COc1cc(Cl)c(C)cc1NC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 951532 WDOMDRFDWHYGJQ-UHFFFAOYSA-N 420.852 4.710 0 50 HJAA O=C(c1ccccc1F)c1cn(CC(=O)N2CCc3ccccc3C2)c2ccccc12 1116745 JFTIWJXCWBOALP-UHFFFAOYSA-N 412.464 4.596 0 50 HJAA COC(=O)c1cc(NC(=O)c2sc3cc(F)ccc3c2Cl)cc(C(=O)OC)c1 2763198 JCEOWFSMINGYRP-UHFFFAOYSA-N 421.833 4.519 0 50 HJAA Fc1cccc(Cl)c1[C@@H]1C[C@@H](c2ccc(Br)cc2)Nc2ncnn21 2918595 CUSQKVXTRREOSE-GJZGRUSLSA-N 407.674 4.979 0 50 HJAA CC(=O)c1ccc(NC(=O)/C(=C\c2ccccc2Cl)NC(=O)c2ccco2)cc1 5059582 VQPMXAQPINFCEJ-CPNJWEJPSA-N 408.841 4.545 0 50 HJAA COc1ccc(NC(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)cc1 9573437 HAIGUYARFWIUMI-UHFFFAOYSA-N 418.501 4.781 0 50 HJAA CSc1cccc(CNC(=O)c2cn(C(c3ccccc3)c3ccccc3)nn2)c1 12612426 XWZVSSXTEVFDPI-UHFFFAOYSA-N 414.534 4.568 0 50 HJAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cnn(C)c2)c(C)c1C 12718977 DDKDXYRKLKZEGD-VWLOTQADSA-N 400.526 4.675 0 50 HJAA CN(C[C@@H](O)COc1cccc(CNCc2cccc(Cl)c2)c1)C1CCCCC1 15066169 AFZQPWUDTWYHNS-HSZRJFAPSA-N 416.993 4.634 0 50 HJAA CCCCOc1ccc(-c2nnc(SCC(=O)Nc3ccc(OC)cc3)o2)cc1 17089579 LAHCGGNXLLKCBV-UHFFFAOYSA-N 413.499 4.655 0 50 HJAA Cc1csc(-c2ccc(C(=O)N[C@@H](C)c3nc4ccccc4[nH]3)c(N(C)C)n2)c1 20451909 VEGAFRMAMUQCJP-AWEZNQCLSA-N 405.527 4.552 0 50 HJAA COc1cc(C)ccc1OCC(=O)N1CCCCC[C@H]1c1noc(-c2ccccc2)n1 170593330 SHDNBCKHEUJTDL-IBGZPJMESA-N 421.497 4.576 0 50 HJAA Cc1ccc(S(=O)(=O)Nc2cc(Br)cc(C(F)(F)F)c2)s1 438759657 ZHDKVUIWSIEPKL-UHFFFAOYSA-N 400.241 4.639 0 50 HJAA O=C(N[C@@H]1CCCc2nc(O)ccc21)c1cccn1-c1c(Cl)cccc1Cl 466986153 UHLLWSRKOSJJGH-MRXNPFEDSA-N 402.281 4.692 0 50 HJAA C[C@@H]1C[C@H]1c1ccc(/C=C/C(=O)N[C@H]2CCN(c3ccccc3C(F)(F)F)C2)o1 1875341640 ANQQYYYHQJIZPJ-SNXGWDNJSA-N 404.432 4.830 0 50 HJAA CSc1ccc(S(=O)(=O)Nc2cc(CC(C)(C)C)nn2-c2ccccc2)cc1 2325842146 PPQCBLFDGFWHGZ-UHFFFAOYSA-N 415.584 4.984 0 50 HJAA Cc1nc2ccc(N(C)C(=O)c3cc(-c4ccc(Cl)c(Cl)c4)nn3C)cc2[nH]1 2332239338 ILEMOGMBZHXZJY-UHFFFAOYSA-N 414.296 4.855 0 50 HJAA COc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)cc1OC 671068 FYMOVPWFDGKRBV-XBXARRHUSA-N 402.422 4.757 0 50 HJAA O=C(Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2)c1ccccc1F 707704 UNVNQGMATPVHQH-UHFFFAOYSA-N 408.498 4.948 0 50 HJAA CC(=O)Nc1cccc2c1C(=O)N(c1ccc(Oc3ccc(C)c(C)c3)cc1)C2=O 1508248 KWLKFDHFYVMEFK-UHFFFAOYSA-N 400.434 4.855 0 50 HJAA CC(C)C(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)C(C)C)cc3)nc2)cc1 2237617 ZGHTUSCJVXJNOS-UHFFFAOYSA-N 402.498 5.000 0 50 HJAA O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2ccc(F)cc2)N1CCc1ccccc1 2850908 AEKGTOIHFZMQJY-JOCHJYFZSA-N 417.411 4.859 0 50 HJAA CCOc1ccccc1NC(=S)Nc1cnn(Cc2ccc(F)cc2Cl)c1 2856720 DIKTZVBJMMDTSQ-UHFFFAOYSA-N 404.898 4.932 0 50 HJAA CCCOc1cccc(C(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)O)cc2)c1 3669112 WRINENMYQHGFPV-UHFFFAOYSA-N 418.449 4.678 0 50 HJAA COc1cccc(CNC(=O)c2sc3nc(C)cc(C)c3c2-n2cccc2)c1OC 6780547 AXDLCNWACINPOL-UHFFFAOYSA-N 421.522 4.651 0 50 HJAA CN(CCOc1ccccc1)C(=O)c1cccc(OC2CCN(C3CCCC3)CC2)c1 11716716 ODFGHXMDYHJKDI-UHFFFAOYSA-N 422.569 4.623 0 50 HJAA O=C(Nc1ccc(Oc2ccccc2F)cc1)C1CCN(C(=O)C2=CCCC2)CC1 12581381 NNAJQLFDULTKTQ-UHFFFAOYSA-N 408.473 4.905 0 50 HJAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN2CCC(OC)CC2)cc1F 15077308 ZFZSJTBNIJALQN-UHFFFAOYSA-N 409.505 4.606 0 50 HJAA COc1ccc([C@H](CNC(=O)CCCn2cccc2)c2c[nH]c3ccccc23)cc1 438572413 DOOUVXYVCFKFDN-QFIPXVFZSA-N 401.510 4.707 0 50 HJAA O=C(N[C@H](c1ccccc1)c1nc2ccccc2o1)[C@H](O)c1ccc(F)c(Cl)c1 2325793231 LUUISQZCQIZCRK-WOJBJXKFSA-N 410.832 4.560 0 50 HJAA O=C(NCc1cccc(CNC(=O)c2ccccc2Cl)c1)c1ccccc1Cl 993877 CBAUFIIAZSWWIL-UHFFFAOYSA-N 413.304 4.853 0 50 HJAA COc1ccc([C@H](NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc2)cc1 1071245 VWVNSAGWEJZTQB-XMMPIXPASA-N 403.503 4.916 0 50 HJAA Cc1cc(C)c(C(=O)C[C@]2(O)C(=O)N(CCc3ccccc3)c3ccccc32)c(C)c1 1149678 WJMKSGXNOCQSNI-HHHXNRCGSA-N 413.517 4.662 0 50 HJAA CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccc(Cl)c(Cl)c2)NC(=S)N1 1188948 FNQOEXBAMFNSSG-INIZCTEOSA-N 410.301 4.564 0 50 HJAA CCOC(=O)C1=C(CSc2ccccc2C)NC(=O)N[C@H]1c1cc(C)ccc1C 1421922 NOJRNUPJLDUVDW-NRFANRHFSA-N 410.539 4.575 0 50 HJAA O=C(NC1CCCCC1)c1ccccc1NS(=O)(=O)c1ccc2ccccc2c1 3613059 XYPVWCCIWPOOOD-UHFFFAOYSA-N 408.523 4.703 0 50 HJAA O=C(CCC(=O)OCC(=O)c1cccs1)Nc1ccc(Oc2ccccc2)cc1 4525769 UGPVMQLTFXNCRQ-UHFFFAOYSA-N 409.463 4.685 0 50 HJAA CSc1ccc(CN2CCC[C@@H](C(=O)Nc3ccc(-c4ccn[nH]4)cc3)C2)cc1 12302895 BJXUSHOXYPQHRI-LJQANCHMSA-N 406.555 4.649 0 50 HJAA COc1cc(-c2nc(CN3CCCC[C@@H]3c3cccnc3)c(C)o2)cc2c1OCO2 12304401 VKACBXYGVDOHSH-LJQANCHMSA-N 407.470 4.510 0 50 HJAA COC(=O)c1ccc(CN2CCC[C@@H](c3[nH]ncc3-c3ccc(Cl)cc3)C2)cc1 14985413 MLQZJCARJGZRNI-LJQANCHMSA-N 409.917 4.896 0 50 HJAA O=C(N[C@H](N1CCCCC1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1Cl 19227792 NMTANWAZEVQEEN-CYBMUJFWSA-N 404.552 4.905 0 50 HJAA Cc1c([C@H](C)NCc2nc(-c3ccc(Cl)cc3)no2)cnn1-c1cccc(F)c1 19300248 PTMSEPUPZPBOLJ-ZDUSSCGKSA-N 411.868 4.874 0 50 HJAA Cc1ccccc1-n1nnnc1[C@H](c1ccccc1)N(C)Cc1ccc(Cl)cc1 22077870 XJQRDLCKDSCUMI-QFIPXVFZSA-N 403.917 4.846 0 50 HJAA CC(C)[C@H](CN(C)C)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 143025272 KRYYOIQNEMXCQT-ZDUSSCGKSA-N 401.420 4.597 0 50 HJAA COCCn1ccc2cc(C(=O)N3CCCC[C@H]3c3nc4ccccc4[nH]3)ccc21 252494824 OFTCPJXBYVKWON-QFIPXVFZSA-N 402.498 4.531 0 50 HJAA CC(C)CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1CC[C@@H](c2ccccc2)[C@@H](C)C1 460643694 TWYFNHKIBLLJJG-BUUDZMLXSA-N 418.581 4.638 0 50 HJAA CC(C)c1c(C(=O)Nc2ccc(-c3ncon3)cc2)cnn1-c1ccccc1Cl 480044498 YIDXPYWDSUQCRB-UHFFFAOYSA-N 407.861 4.951 0 50 HJAA COc1cc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN23)cc(OC)c1OC 671480 NKIZUUDAMWOGNX-NLFFAJNJSA-N 416.477 4.955 0 50 HJAA COC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc(C)c1-c1ccccc1 689171 YBGXLSMUBVDVIW-UHFFFAOYSA-N 419.458 4.869 0 50 HJAA CCOC(=O)COc1cc2oc(C)c(-c3nc4ccccc4s3)c(=O)c2cc1CC 941976 RLCFLBWSOQCSPB-UHFFFAOYSA-N 423.490 4.882 0 50 HJAA biogenic CC(=O)Nc1cccc(-c2nnc(SCC(=O)c3ccc4ccccc4c3)n2C)c1 1019423 KWHFEIODYAGIOC-UHFFFAOYSA-N 416.506 4.569 0 50 HJAA CCOc1ccccc1[C@H]1C[C@H](c2ccc(Cl)c(Cl)c2)Nc2nc(N)nn21 1115291 XHZATTDHMYHBDY-HZPDHXFCSA-N 404.301 4.712 0 50 HJAA O=C(CSCc1cccc(Cl)c1)Nc1ccc(I)cc1 1170565 HANSKEWZEPNAQM-UHFFFAOYSA-N 417.699 4.817 0 50 HJAA Cc1ccc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)c(C)c1 1219422 GAXVAJOFYWSVFM-UHFFFAOYSA-N 422.550 4.754 0 50 HJAA O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCc2ccccc21 2774916 LELFOOZIKNVNDX-UHFFFAOYSA-N 414.412 4.680 0 50 HJAA O=C(CSc1nccc(-c2ccc(F)cc2)n1)Nc1ccc(OC(F)F)cc1 2792024 RCYFLFQBHRUJAT-UHFFFAOYSA-N 405.401 4.615 0 50 HJAA CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1c(Cl)cccc1Cl 2876106 DOPBUILXDGGGAB-UHFFFAOYSA-N 421.353 4.926 0 50 HJAA COc1ccccc1/C=C/c1nn2c(-c3ccccc3Br)nnc2s1 8453217 YUNHNRAVEABYFE-ZHACJKMWSA-N 413.300 4.794 0 50 HJAA Cc1ccc(NC(=O)Nc2nnc(COc3ccc(Br)cc3)s2)cc1 8856693 RBPZJCBXUBEFQA-UHFFFAOYSA-N 419.304 4.832 0 50 HJAA O=C(CCc1nnc(CCCCc2ccccc2)o1)N1CC[C@@H](c2ccc(F)cc2)C1 11774125 KEJAPKKLTQUOGI-OAQYLSRUSA-N 421.516 4.723 0 50 HJAA CC1(C)C[C@@H](C(=O)N2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)CCO1 12449904 RENYXZDYQIQXPG-INIZCTEOSA-N 415.917 4.639 0 50 HJAA Cc1cc(C)n(-c2cccc(CN3CCC[C@](CO)(CCOc4ccccc4)C3)c2)n1 14967401 ZQNBEBNFQDSHHP-SANMLTNESA-N 419.569 4.533 0 50 HJAA COc1ccc(C(C)(C)C)cc1NC(=O)C12C[C@@H]3C[C@H](C1)CC(n1cncn1)(C3)C2 15931646 PKRMZTFBEZPGQU-UPFYTXMWSA-N 408.546 4.518 0 50 HJAA CC(C)c1cc(C(=O)Nc2ccccc2)c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)s1 17089982 MXJYVFCKFMUNLY-HOTGVXAUSA-N 414.527 4.953 0 50 HJAA Cc1[nH]c2c(F)cccc2c1CC(=O)N[C@H](C)c1cnn(-c2cccc(F)c2)c1C 20211179 OGFHPIKKZYELFC-CQSZACIVSA-N 408.452 4.669 0 50 HJAA COc1ccccc1Oc1ccc(NC(=O)[C@H]2CC(=O)N(C)c3ccccc32)cc1 26614833 YOQGXYMVNHIMCR-IBGZPJMESA-N 402.450 4.576 0 50 HJAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2c(F)cccc2Cl)C(=O)N1c1ccccc1 137950531 XQCFIHZIJUUOLT-PCCBWWKXSA-N 422.843 4.530 0 50 HJAA O=C(c1cc(F)ccc1Cl)N1CCC(Cc2nc(-c3ccc(F)cc3)no2)CC1 169754736 MIOBBJOZLQUNOR-UHFFFAOYSA-N 417.843 4.763 0 50 HJAA Cc1cccc(COc2ccc([C@H](C)NC(=O)N(C)CCCn3ccnc3C)cc2)c1 438019572 XXVBHXWPWCVLAD-FQEVSTJZSA-N 420.557 4.872 0 50 HJAA COc1ccc([C@@H](CNC(=O)CCCn2cccc2)c2c[nH]c3ccccc23)cc1 438572412 DOOUVXYVCFKFDN-JOCHJYFZSA-N 401.510 4.707 0 50 HJAA CC1(C)[C@H](c2ccccc2Cl)CCN1C(=O)Nc1cnn(C[C@@H]2CCCO2)c1 1476166130 GWUZKNDNJCYBSL-WMZOPIPTSA-N 402.926 4.516 0 50 HJAA Cc1cc(NS(=O)(=O)c2cc(C)c(Cl)cc2Cl)n(Cc2ccccc2)n1 2325853809 CKUNNLXPQGDEPB-UHFFFAOYSA-N 410.326 4.656 0 50 HJAA Cc1cnc(C2(NC(=O)Nc3cccc(COCCOc4ccccc4)c3)CCC2)[nH]1 2325853927 IFQYSSDRNOAKSI-UHFFFAOYSA-N 420.513 4.515 0 50 HJAA COC(=O)c1c(C)oc2cc(Br)c(OCC(=O)c3ccc(F)cc3)cc12 623979 REFBBTVJOHESOS-UHFFFAOYSA-N 421.218 4.691 0 50 HJAA biogenic CCOc1ccc(OCc2ccc(C(=O)Nc3ccc(OC)c(OC)c3)cc2)cc1 1002861 MKYPRSATWYRDHC-UHFFFAOYSA-N 407.466 4.934 0 50 HJAA Cc1ccccc1-c1nnc(SCC(=O)c2ccc(Br)cc2)n1C 1111456 SZZSAUOIYWTZGX-UHFFFAOYSA-N 402.317 4.528 0 50 HJAA COc1ccc(CCNC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)cc1OC 1117106 PESAEKYSVWFSJO-UHFFFAOYSA-N 416.477 4.793 0 50 HJAA Cc1cc(Br)c(NC(=S)NC(=O)c2cccc(OC(C)C)c2)cc1C 1134751 PTSWFEPTEOEZCN-UHFFFAOYSA-N 421.360 4.980 0 50 HJAA CCOC(=O)COc1ccc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1 1229189 QYZBCDHIFFTWAI-UHFFFAOYSA-N 408.328 4.546 0 50 HJAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3C(C)C)cc1 4854175 RTZFSXJJIIXOLR-AZUAARDMSA-N 401.304 4.983 0 50 HJAA COC(=O)c1c(NC(=S)N2CCCc3ccccc32)sc2c1CC[C@H](C)C2 5986496 CYCJUJUZZMBOKS-ZDUSSCGKSA-N 400.569 4.809 0 50 HJAA O=C(Nc1ccnn1C1CCN(CCCc2ccccc2)CC1)c1cccc(F)c1 11753843 GVFHKFSBMUJZTF-UHFFFAOYSA-N 406.505 4.544 0 50 HJAA CSCCC(=O)N1CCC(C(=O)Nc2ccc(Oc3ccccc3F)cc2)CC1 12056859 PYKNCZFCXNSBLF-UHFFFAOYSA-N 416.518 4.548 0 50 HJAA CCc1ccc(NC(=O)c2c(NC(=O)CCCC(=O)O)sc3c2CCCC3)cc1 17090034 UNSULKKWFFHXFL-UHFFFAOYSA-N 414.527 4.635 0 50 HJAA Cc1ccc(N2CCN(C[C@H](O)COc3ccc4ccccc4c3Cl)CC2)cc1C 19908856 QBYSIKWLGQMEFD-QFIPXVFZSA-N 424.972 4.672 0 50 HJAA CC(=O)Nc1c(C)ccc(OC(=O)/C=C/c2ccc(OCc3cccnc3)cc2)c1C 2325744462 HNNFARKPXSZTQX-UKTHLTGXSA-N 416.477 4.855 0 50 HJAA C[C@@]1(C(=O)Nc2ccc(-c3ccnc4ccccc34)cc2)Oc2ccccc2NC1=O 2325823863 GIVGEBVJAAAHEB-VWLOTQADSA-N 409.445 4.630 0 50 HJAA C[C@@H]1CN([C@@H](C)C(=O)NCc2ccc(Cl)cc2)Cc2cc(Br)ccc21 2325827482 HNZUGEHIRWELRQ-KGLIPLIRSA-N 421.766 4.727 0 50 HJAA Cc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(F)cc2)cc1 638039 FDQINJWNCGYVAS-BJKOFHAPSA-N 410.452 4.938 0 50 HJAA Cc1ccc(-c2csc3nc(SCC(=O)O)n(-c4ccccc4)c(=O)c23)cc1 2221488 QOKXBVARARZLHL-UHFFFAOYSA-N 408.504 4.599 0 50 HJAA O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1F 2389069 LYKQNUSJPNQQLZ-JOCHJYFZSA-N 405.425 4.880 0 50 HJAA in-vitro O=C(COc1ccccc1)Nc1ccccc1NC(=O)c1ccc(C(F)(F)F)cc1 4686829 RNHDSPROJGKYPN-UHFFFAOYSA-N 414.383 4.975 0 50 HJAA O=C(CSc1nc2ccccc2c(=O)n1CC1CCCCC1)Nc1ccccc1 4810056 WBWXZQOXOXEFIW-UHFFFAOYSA-N 407.539 4.708 0 50 HJAA CCN(CC)CCCNC(=O)c1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1 4821258 OIUOMVIEPCDVHA-UHFFFAOYSA-N 421.585 4.599 0 50 HJAA CCCCOc1ccc(NC(=O)CSc2nnc(C)n2Cc2ccccc2)cc1 4978665 DTNNUXPXOVSAEE-UHFFFAOYSA-N 410.543 4.545 0 50 HJAA CCOc1cccc2cc(C(=O)N[C@H](CC)C34CC5CC(CC(C5)C3)C4)c(=O)oc12 5876032 KUXMUUNNLUYUEN-SFSYZPTKSA-N 409.526 4.917 0 50 HJAA COC(=O)c1cc(-c2ccc(Cl)cc2)nc2c3c(C)cc(C(F)(F)F)nc3nn12 13645729 DIHIXZDCQDUVRB-UHFFFAOYSA-N 420.778 4.712 0 50 HJAA O=C(CCc1ccccc1)[C@@H]1CCCN(C(=O)c2cc(CCc3ccccc3)no2)C1 14996086 GNJPLHOXVGYDBA-JOCHJYFZSA-N 416.521 4.514 0 50 HJAA O=c1nc(C(F)(F)F)cc(/C=C/c2ccc(-c3ccc(Br)cc3)o2)[nH]1 15228897 HWLMCZOQGVERSZ-AATRIKPKSA-N 411.177 4.982 0 50 HJAA Oc1c([C@H](c2ccccc2Cl)N2CCCC2)sc2nc(-c3ccco3)nn12 22851830 YFXGJNMYRPAQCK-HNNXBMFYSA-N 400.891 4.595 0 50 HJAA COc1ccc2ccc(OCc3nc(C(=O)N(C)[C@@H](C)c4ccncc4)co3)cc2c1 71279029 AYROYDDIVYNNJH-INIZCTEOSA-N 417.465 4.644 0 50 HJAA O=C(c1ccc(F)cc1Cl)N1CCC(Cc2nc(-c3ccc(F)cc3)no2)CC1 169754723 PGXUCRAWYDLKPE-UHFFFAOYSA-N 417.843 4.763 0 50 HJAA CC(C)(C)c1ncc(C(=O)N2CCC(c3nc(-c4ccncc4)cs3)CC2)s1 170624027 GSZYENCZPMPTKU-UHFFFAOYSA-N 412.584 4.979 0 50 HJAA O=C(c1ccc(F)cc1)N1CCC[C@H](C(=O)N2C[C@H]3CCCC[C@@]32c2ccccc2)C1 229879581 SKBVCKTXIHKMKH-UNIVCBNLSA-N 420.528 4.606 0 50 HJAA CC[C@H](OC(=O)C(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(OC)cc1 328592501 ZPZYHNQRSHHEBP-QFIPXVFZSA-N 403.478 4.788 0 50 HJAA O=C(NC1(c2noc(-c3cnc4c(F)cccc4c3)n2)CCCC1)c1ccccc1 426569528 BBQMUHGDMQUIJT-UHFFFAOYSA-N 402.429 4.623 0 50 HJAA Cc1c([C@@H](C)N[C@H](c2ccccc2)c2nc3ccccc3n2C)nnn1-c1ccccc1 482037698 WYHVGPOCGMUPNE-IQGLISFBSA-N 422.536 4.903 0 50 HJAA Cc1ccc2c(c1)N(C(=O)c1ccc3c(c1)C[C@H](c1ccccc1)OC3=O)C[C@@H](C)O2 747894768 PSOOYPDEAKEWSA-MZNJEOGPSA-N 413.473 4.877 0 50 HJAA COC[C@H](c1ccccn1)N(C)Cc1cccc(OCCCCN2CCCCC2)c1 952978039 WRSSPRFGJUSIAF-RUZDIDTESA-N 411.590 4.546 0 50 HJAA Cc1cc(C(=O)N2CCC[C@H]([C@@H]3C[C@H](N)CCO3)C2)sc1-c1cccc(Cl)c1 1775988879 NSXCBMSUGLKKFW-UHOSZYNNSA-N 418.990 4.735 0 50 HJAA Cc1ccc(/C=C/C(=O)NC2CCC(NC(=O)/C=C/c3ccc(C)cc3)CC2)cc1 656279 WDGLYDUVXKTXOY-JYFOCSDGSA-N 402.538 4.574 0 50 HJAA O=C(Nc1ccc2ccccc2c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 1072936 NXSVCMQCRXJZPM-UHFFFAOYSA-N 402.475 4.893 0 50 HJAA O=C(CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)Nc1ccc(F)cc1 1110901 MQPLQUDPVZRFJV-UHFFFAOYSA-N 421.859 4.885 0 50 HJAA Fc1ccc(NC(=S)Nc2cnn(Cc3ccc(Br)cc3)c2)c(F)c1 2858316 PFOZWEKNWQUMLE-UHFFFAOYSA-N 423.286 4.781 0 50 HJAA COc1ccc(Br)cc1C(=O)Nc1cccc(Cl)c1N1CCCC1 3017686 JDYTXZZVEMMCNJ-UHFFFAOYSA-N 409.711 4.964 0 50 HJAA Cc1cccc(N2CCN(C(=O)c3cccc(NC(=O)c4ccccc4)c3)CC2)c1C 4675740 OBKPVVDJFVFRNT-UHFFFAOYSA-N 413.521 4.518 0 50 HJAA O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)Nc1ccccc1Cl 6690923 ZNGAVLUGHDHOPW-UHFFFAOYSA-N 410.282 4.686 0 50 HJAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)/C=C/c2ccncc2)CC1 11821854 VGWKJEYTGWDHCJ-CMDGGOBGSA-N 421.585 4.500 0 50 HJAA CN(C[C@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)Cc1cccs1 12195444 BCLPXEPTWIRYLP-GOSISDBHSA-N 424.532 4.723 0 50 HJAA Cc1ccc([C@H](C)CCN2CCC(C(=O)Nc3ccc(-n4cccn4)cc3)CC2)o1 14952454 UUNBKDPEGUPJFD-GOSISDBHSA-N 406.530 4.618 0 50 HJAA O=C(c1cnsn1)N(Cc1cccc(OCc2ccc(F)cc2)c1)C1CCCC1 14966440 YWPTTZGDUNIUKM-UHFFFAOYSA-N 411.502 4.841 0 50 HJAA C=CC(=O)NCc1ccc(C(=O)Nc2ccccc2Oc2ccc(OCC)cc2)cc1 40157965 DKOWGKKELPCHEG-UHFFFAOYSA-N 416.477 4.932 0 50 HJAA O=C(Nc1nnc(-c2ccccn2)s1)c1ccc2c(ccn2Cc2ccccc2)c1 225458768 HFNUHOYWGAJBDT-UHFFFAOYSA-N 411.490 4.855 0 50 HJAA CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)Nc1nc(-c3ccc(F)cc3)cs1)[C@@H]2C(=O)O 225611894 IVSADFKIURGWBT-DTTOXWODSA-N 400.475 4.581 0 50 HJAA CCN(CC)C(=O)[C@@H](c1ccccc1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 248256418 OONFLJARMUMZKP-XUZZJYLKSA-N 408.542 4.595 0 50 HJAA Cc1ccc([C@H](O)Cn2ccn3nc(-c4ccc(C(C)C)cc4)cc3c2=O)cc1C 263616733 KGWIVLDZLAEUCM-XMMPIXPASA-N 401.510 4.637 0 50 HJAA C[C@H]1c2ccccc2CCN1C(=O)Nc1ccc(Oc2ccccc2C(N)=O)cc1 481064160 YXZIQFAFFIZDCV-INIZCTEOSA-N 401.466 4.729 0 50 HJAA Cc1nnc2n[nH]c(NC(=O)c3cc(-c4ccc(F)cc4)nc4ccccc34)c2c1C 731858706 YJTRJAGGONUHAI-UHFFFAOYSA-N 412.428 4.576 0 50 HJAA Cc1cc(=O)c(O)c(-c2nc(-c3cccn3-c3cccnc3)[nH]c2-c2ccccc2)o1 1776111529 CSCMUJUASYBQCK-UHFFFAOYSA-N 410.433 4.564 0 50 HJAA C[C@H](NC(=O)N[C@@H]1CCCN(C)C1)c1nc(-c2ccc(Cl)cc2Cl)cs1 1875262745 VKXZKBARBGTFEA-WCQYABFASA-N 413.374 4.571 0 50 HJAA CC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3cc(C)c(C)cc3C)cc12 645626 VFRYEZNIAFEUTD-UHFFFAOYSA-N 413.495 4.611 0 50 HJAA O=C(Nc1ccc(Br)cc1)c1cnn2c(C(F)F)cc(C3CC3)nc12 1009241 VVKKGRQJNLEUSM-UHFFFAOYSA-N 407.218 4.559 0 50 HJAA COC(=O)c1sc2nc(-c3ccccc3)nc(NC(=O)Cc3ccccc3)c2c1C 1183347 OAVVJTDUGAUFKX-UHFFFAOYSA-N 417.490 4.635 0 50 HJAA CC[C@H](NC(=O)C12C[C@@H]3C[C@H](C1)CC(n1nnc(C)n1)(C3)C2)c1ccc(C(C)C)cc1 2747727 DFGQYBMSUFJTEQ-WIUFYUNSSA-N 421.589 4.668 0 50 HJAA CC(=O)c1cc2c(cc1NC(=O)CSc1nc3cc(Cl)ccc3s1)OCO2 2840864 XFWLKTQDXUJCHF-UHFFFAOYSA-N 420.899 4.612 0 50 HJAA CC(=O)Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2cccc(Cl)c2)C3=O)c1 2878903 YFGYZLINOMTHTN-UHFFFAOYSA-N 406.825 4.891 0 50 HJAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2c(F)c(F)c(OC)c(F)c2F)c1 2884215 WIECOVXMCUVCQR-UHFFFAOYSA-N 418.774 4.896 0 50 HJAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCCCC4)cc3n2)cc1 2987130 RBKZZQUDJXSXIN-UHFFFAOYSA-N 402.420 4.740 0 50 HJAA CCC(=O)c1ccc(OC[C@@H](O)CN(CCc2ccccc2)Cc2ccccc2)cc1 4811079 RQDZLDRYAKHKPP-VWLOTQADSA-N 417.549 4.764 0 50 HJAA CCCCCC(=O)N[C@H](NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl 5792253 CREPRYJGANIVOU-CYBMUJFWSA-N 414.761 4.505 0 50 HJAA Cc1ccccc1CN1CCC(CN(C[C@H]2CCCO2)C(=O)c2ccsc2)CC1 12052256 JMKJCNBOICSABV-HSZRJFAPSA-N 412.599 4.590 0 50 HJAA O=C(Nc1ccnn1C1CCN(Cc2c(F)cccc2Cl)CC1)C1CCCC1 12443821 HCJZWMSIOYEMOD-UHFFFAOYSA-N 404.917 4.641 0 50 HJAA COc1ccc(CN[C@@H](C)c2cnn(-c3ccc(F)cc3F)c2C)c(Cl)c1OC 12705459 RJBTXFXBFHBHSH-LBPRGKRZSA-N 421.875 4.980 0 50 HJAA Clc1ccc2cc(CNC[C@@H]3CCCO3)c(OCCOc3ccccc3)nc2c1 15066803 XVMINNNFPSHZKI-NRFANRHFSA-N 412.917 4.615 0 50 HJAA Oc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1NC1C2CC3CC(C2)CC1C3 23283598 ARWLYGLDNIUNLH-UHFFFAOYSA-N 409.370 4.941 0 50 HJAA CCn1c(SCc2ccc(-n3ccnc3)cc2C)nnc1-c1ccccc1OC 170612999 XWYVHTXZRPUEHO-UHFFFAOYSA-N 405.527 4.760 0 50 HJAA O=C(NCCN1Cc2ccccc2O[C@H](c2ccsc2)C1)[C@H]1C[C@@H]1c1ccccc1 209131245 MENSDFFHOBUNSU-GPXNEJASSA-N 418.562 4.604 0 50 HJAA O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1Cl 220964832 FBVOBYUBOOTESU-UHFFFAOYSA-N 404.941 4.930 0 50 HJAA O=C1[C@H]2[C@@H](c3ccccc3Cl)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(F)cc1 229998422 IGDNOVPTPQAEFM-PWRODBHTSA-N 422.843 4.530 0 50 HJAA O=C(O)[C@H]1[C@H](c2ccccc2)[C@@H](C(=O)Oc2cccc3ccccc23)[C@@H]1c1ccccc1 239165291 NVOKBONTLOAJKA-POYMRFPPSA-N 422.480 5.643 0 50 HJAA CN(C(=O)c1ccco1)c1ccccc1-c1nc(-c2ccc(Br)o2)no1 253429527 HLXTULHXMJHVCQ-UHFFFAOYSA-N 414.215 4.629 0 50 HJAA COC(=O)C1=C(C(=O)OC)[C@@]2([Si](C)(C)C)C3=C([C@H]4CC[C@H]3C4)[C@H]1[C@H]2[Si](C)(C)C 257356178 GNXSXLLAJRJPEL-UUVAVOMFSA-N 418.682 4.786 0 50 HJAA COC(=O)[C@]1(COc2ccccc2)[C@H]2[C@@H]3CC[C@H]4[C@@H]5[C@H]6CC[C@@H]7[C@H]6[C@H]6[C@@H]5[C@@H]([C@H]43)[C@@H]2[C@@H]6[C@@H]71 257358623 VJYWVOALKMJEJP-QXBUTNBXSA-N 416.561 4.521 0 50 HJAA C[C@H]1C[C@H](C(=N)O)c2ccccc2N1S(=O)(=O)Cc1ccc(Cl)cc1Cl 328593261 UFEHLSQUEYDGHZ-NHYWBVRUSA-N 413.326 4.741 0 50 HJAA O=C(O)[C@H]1CS[C@@H](c2ccco2)N1C(=O)OCC1c2ccccc2-c2ccccc21 958527817 FEDZDTBZYOXRLP-CTNGQTDRSA-N 421.474 4.729 0 50 HJAA O=S(=O)(NC[C@H](O)c1cccc2ccccc12)c1cccc2ccc(Cl)cc12 1875357536 KUUSNZVAIABNHA-NRFANRHFSA-N 411.910 4.658 0 50 HJAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccc(Cl)cc2)CC1 759466 JWSQLIGHPFPZDT-CYBMUJFWSA-N 413.732 4.763 0 50 HJAA COc1ccc(OCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1 944026 DRGXUBVDXLTOTJ-UHFFFAOYSA-N 419.300 4.599 0 50 HJAA CCN(CC)c1ccc(NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1 951173 JDISZUSORBTXKM-UHFFFAOYSA-N 413.477 4.586 0 50 HJAA COc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 1066290 FMJDTZGMUPWSGQ-UHFFFAOYSA-N 420.509 4.862 0 50 HJAA CC(C)c1ccc(CN2CCC[C@]3(CCN(C(=O)c4ccc5[nH]cnc5c4)C3)C2)cc1 11935443 GMMBXPOQZVVMCQ-SANMLTNESA-N 416.569 4.815 0 50 HJAA COc1ccc(CCN2CCC[C@H](CN(C)C(=O)Nc3ccccc3Cl)C2)cc1 12387587 SPTGTNQNBFXBCX-LJQANCHMSA-N 415.965 4.767 0 50 HJAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)c1 12406109 NCZWEIRAKNCBTM-SFHVURJKSA-N 416.905 4.889 0 50 HJAA Cc1sc(NC(=O)Cc2ccc(Cl)cc2)c(C(=O)NCc2cccnc2)c1C 13325393 KLCSHKZPRPZVQJ-UHFFFAOYSA-N 413.930 4.525 0 50 HJAA CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)c2ccc(Cl)cc2)C1=O 15010675 JHXDGLDSHZVWMD-WQRHYEAKSA-N 401.871 4.658 0 50 HJAA Cc1ccc(-c2csc(NC(=O)CSc3nnc(C4CC4)n3C(C)C)n2)cc1 17089682 DMFBCRCIDYJKQW-UHFFFAOYSA-N 413.572 4.899 0 50 HJAA CC[C@H](C(=O)Nc1ccc(F)cc1C)n1ccc(C(=O)Nc2ccc(F)cc2C)n1 20617413 FTUOUDVLLVJCEE-HXUWFJFHSA-N 412.440 4.620 0 50 HJAA O=C(Nc1nn(-c2cccc(F)c2)c2cccc(Oc3cccnc3)c12)c1ccon1 72430787 VZXUIIATNJQPAY-UHFFFAOYSA-N 415.384 4.592 0 50 HJAA NCc1ccc(-c2cccc(C(=O)N3CCC[C@H](c4nc5ccccc5[nH]4)C3)c2)cc1 1875351445 WFUUNRJIXZKQFS-QFIPXVFZSA-N 410.521 4.708 0 50 HJAA CCOC(=O)N1CCc2cc(NC(=O)[C@H](N)c3ccc(-c4ccccc4)cc3)ccc21 1875351973 OPRHGLQJYSBAKK-HSZRJFAPSA-N 415.493 4.511 0 50 HJAA COc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)cc4)nc3c2)cc1 724621 PKDSRSMHXSWYIK-UHFFFAOYSA-N 417.490 4.939 0 50 HJAA COc1ccc(C(=O)COc2ccc3c(-c4ccc(OC)cc4)cc(=O)oc3c2)cc1 1184758 YZHMWJGQEUCYER-UHFFFAOYSA-N 416.429 4.739 0 50 HJAA biogenic Cc1sc2nc(SCC(=O)c3cccs3)n(Cc3ccco3)c(=O)c2c1C 2873897 AXMDOMSFQHXIPS-UHFFFAOYSA-N 416.549 4.753 0 50 HJAA aggregator CCOC(=O)/C=C(\C)N1N=C2c3ccc(OC)cc3CC[C@@H]2[C@@H]1c1cccc(F)c1 4205930 XKNITNZFPVZCAL-WGPCWMBMSA-N 408.473 4.625 0 50 HJAA COc1cc(CN2CCCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)cc(OC)c1O 5032498 YBEGIMIGWSUBTG-NRFANRHFSA-N 406.526 4.956 0 50 HJAA O=C(CCC1CCN(C(=O)[C@@H]2CC23CCC3)CC1)NCc1cccc(C(F)(F)F)c1 11878250 JREPZKWAXLALLR-IBGZPJMESA-N 422.491 4.531 0 50 HJAA CN(C(=O)c1cc(COc2cccc3cccnc23)on1)[C@@H]1CCCc2ccccc21 12052488 VAPNYGLPWOAPBV-JOCHJYFZSA-N 413.477 4.951 0 50 HJAA OCC1CCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CC1 12094542 IPVFADOOBKXZAB-UHFFFAOYSA-N 401.510 4.549 0 50 HJAA CCCCc1nc(CN2CCC[C@H](C(=O)Nc3ccc(-c4cscn4)cc3)C2)c[nH]1 12437970 YSJSZZYBABUMOV-SFHVURJKSA-N 423.586 4.727 0 50 HJAA Cc1ccccc1NC(=O)Nc1ccnn1C1CCN([C@H](C)CC(F)(F)F)CC1 14949437 ODEKCHKEMMJQFM-OAHLLOKOSA-N 409.456 4.813 0 50 HJAA Cc1cc(NC[C@@H]2CCCO2)n2nc(C(F)(F)F)c(-c3ccc(Cl)cc3)c2n1 21790473 PZAAIIGBISJMNK-AWEZNQCLSA-N 410.827 4.968 0 50 HJAA CCOc1ccc(-c2ccnc(NCc3ccc(F)cc3Cl)n2)cc1C(=O)O 77516430 SAXSXYWDVVUSMR-UHFFFAOYSA-N 401.825 4.645 0 50 HJAA Cc1ccc(Cl)cc1N1CCN(C[C@H](O)CO[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)CC1 101882690 WWJTXTCUTDBECO-YZZIRNTPSA-N 423.041 4.609 0 50 HJAA Cc1csc(N2CCC(C(=O)N[C@H](c3ccc(Cl)cc3)[C@@H]3C[C@@H]3C)CC2)n1 170640563 YNMZDHBUEWVQLD-MJXNMMHHSA-N 403.979 4.835 0 50 HJAA CCO[C@H](C)c1nc(CN2[C@H]3CCCC[C@@H]3[C@@H](C(=O)N[C@H](C)CC)C[C@H]2C)cs1 252671073 MPPZIXAFTCORID-DUWFINSESA-N 421.651 4.925 0 50 HJAA CC1(C)CCc2cc(CNCc3ccc(NC(=O)c4ccncc4)cc3)ccc2O1 731678932 SSVZFKIWZYXWJH-UHFFFAOYSA-N 401.510 4.727 0 50 HJAA COc1ccc2nc(S[C@@H](C)C(=O)c3ccc(NC(=O)C(C)(C)C)cc3)[nH]c2c1 1472911662 RQTQZKYYZLYAON-ZDUSSCGKSA-N 411.527 4.920 0 50 HJAA CCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cccc(-c4ccccc4)c3)C2)[C@@H]2CCCC(=O)N12 2356155835 ONPGLESBMHYGSG-NDBXHCKUSA-N 416.565 4.995 0 50 HJAA COC(=O)c1cc(COc2cc3oc(=O)c4c(c3cc2Cl)CCCC4)c(C)o1 1150868 XBQLQARNQNSIRB-UHFFFAOYSA-N 402.830 4.592 0 50 HJAA Cc1ccccc1N[C@@H](CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 1170818 RKGUFIQJDVNYOG-NRFANRHFSA-N 400.931 4.780 0 50 HJAA CCCCC1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1 5028183 QGTASYZOEAUSKE-UHFFFAOYSA-N 421.588 4.879 0 50 HJAA COc1ccc(OC)c([C@@H]2CC(=O)c3c([nH]c(C(=O)OCc4ccccc4)c3C)C2)c1 6819390 ARZPKLLZKWFHKY-KRWDZBQOSA-N 419.477 4.610 0 50 HJAA COc1ccc(OC)c(-c2nc(CN(C)[C@H](C)c3nc(C)sc3C)c(C)o2)c1 11662441 QSUNNGSEVONLCB-GFCCVEGCSA-N 401.532 4.934 0 50 HJAA COc1ccc(CCN2CCC[C@H](CN(C)C(=O)Nc3cc(C)ccc3C)C2)cc1 12595168 DVGNCKKBGAAUMN-JOCHJYFZSA-N 409.574 4.730 0 50 HJAA CCOC(=O)c1c(-c2ccc(C)cc2)csc1N/C=C1/N=C(c2ccco2)OC1=O 13775154 DJCJGWRKBJJGHG-LFIBNONCSA-N 422.462 4.750 0 50 HJAA FC(F)Oc1ccc(CN(CC2CCN(C3CCCC3)CC2)C[C@H]2CCCO2)cc1 14968984 NCOXFWHJSYPOHH-HSZRJFAPSA-N 422.560 4.924 0 50 HJAA CC(=O)O[C@H]1CC[C@]2(C)C(=CC(=O)[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]32)C1(C)C 25662625 RRAQNKGVKSCOEA-UKOODETBSA-N 416.558 4.628 0 50 HJAA CCOc1ccc(-c2cc(C(=O)Nc3nc(-c4ccc(C)s4)ns3)no2)cc1 32593570 GNVAUILMGCOCNI-UHFFFAOYSA-N 412.496 4.881 0 50 HJAA Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N3CC[C@H](Nc4ccccc4)C3)cc12 110891344 CTHPXOWWRICYCN-SFHVURJKSA-N 420.513 4.861 0 50 HJAA COC(=O)CN1C(C)=Nc2ccc(Br)cc2[C@@H]1c1cccc(Cl)c1 170612491 IWSCYYQCEPLFNM-SFHVURJKSA-N 407.695 4.730 0 50 HJAA COc1ccc(CNC(=O)[C@@H]2CCCC[C@H]2c2nc3ccccc3s2)cc1C(=O)O 225482461 DVYJDRKRDFVGBI-HZPDHXFCSA-N 424.522 4.593 0 50 HJAA CCOc1cc(CN2CCC[C@@H]2c2ccc(COC)o2)cc(Br)c1O 253432447 ZPBLGDFDVPZJGI-MRXNPFEDSA-N 410.308 4.630 0 50 HJAA COc1cc2c(cc1O)CCN(C(=O)C[C@@H](c1ccc(Cl)cc1)n1cccc1)[C@H]2C 952963937 MXQHMOVHAKUJKZ-KKSFZXQISA-N 424.928 4.981 0 50 HJAA C[C@H](CC(=O)N[C@H](C(=O)N1CCCC1)c1ccccc1)c1ccc(C(F)(F)F)cc1 1875255569 FTYYLRYXZWFMPZ-IERDGZPVSA-N 418.459 4.679 0 50 HJAA O[C@@H](C[C@H]1CCCN1Cc1cc2c(c(-c3ccncc3)c1)OCO2)c1cccs1 1875267063 CNLSHADVLHLPSV-QUCCMNQESA-N 408.523 4.627 0 50 HJAA CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2Cl)NC(=O)N1 799784 KGIQZIRHHSPVLS-MRXNPFEDSA-N 410.688 4.913 0 50 HJAA CCOC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc2c1CC[C@@H](CC)C2 997405 HKJQCPSXJQMVQW-CYBMUJFWSA-N 417.527 4.709 0 50 HJAA Cc1ccccc1O[C@H]1C(=O)N(Cc2ccc3c(c2)OCO3)[C@H]1c1sccc1C 1421954 SFCGFPORNBCDLJ-NHCUHLMSSA-N 407.491 4.625 0 50 HJAA COc1cc(CN[C@@H]2CCCC[C@H]2C)cc(I)c1OC(C)C 2883762 XUEKKNSCRCBAOL-CZUORRHYSA-N 417.331 4.755 0 50 HJAA Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCc2ccccc2Cl)cc1C 4649045 WUERLBDIXIQMDV-JCMHNJIXSA-N 422.912 4.680 0 50 HJAA Cc1cc(=O)c(C(=O)N(C)Cc2ccsc2)c(C2CC2)n1Cc1ccc(F)cc1 12329398 ZBBFMYLYXBWQAU-UHFFFAOYSA-N 410.514 4.555 0 50 HJAA CCOC(=O)C1(CCCc2ccccc2)CCN(Cc2ccc(NC(C)=O)cc2)CC1 15078126 GVWSZSVJFDWBPM-UHFFFAOYSA-N 422.569 4.813 0 50 HJAA FC(F)Oc1ccc([C@@H]2C=C(c3ccccc3OC(F)F)Nc3ncnn32)cc1 101189495 NYSYNYZTBUWJTH-HNNXBMFYSA-N 406.339 4.537 0 50 HJAA CC(C)c1ccccc1-n1c(SCc2ccnc(N)c2)nnc1-c1cccnc1 170617559 CDBYXDZGIIAWAI-UHFFFAOYSA-N 402.527 4.722 0 50 HJAA C[C@@]12CC[C@@H]3C[C@]1(C(=O)OCc1ccccc1)N(C(=O)NC1CCCCC1)C[C@]32C 253390742 CLGJLBPNXYVJPL-SXPGVMETSA-N 410.558 4.653 0 50 HJAA FC(F)(F)c1cccc(-c2noc(-c3cc4n(n3)C[C@H](c3ccccc3)OC4)n2)c1 263616043 GQQPNIKAESUNQP-GOSISDBHSA-N 412.371 4.890 0 50 HJAA O=C(NCc1cc(F)c(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 1772717129 ZBEXOXOLKNEUSH-UHFFFAOYSA-N 409.388 4.702 0 50 HJAA O=C1N[C@H](Cc2cccc3ccccc23)C(=O)N1[C@H]1C[C@H](Sc2ccccc2)C1 1875290082 QCRTZOOMCXVHAQ-SYYKKAFVSA-N 402.519 4.626 0 50 HJAA Cc1nn(C)c(NC(=O)NCc2ccc(F)cc2C(F)(F)F)c1-c1ccccc1 1875303629 GIKIWRQEYGNNGN-UHFFFAOYSA-N 406.383 4.875 0 50 HJAA Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1ccc(Br)cc1 722906 YMSBJNLDDKHUSM-UHFFFAOYSA-N 407.271 4.744 0 50 HJAA CCOC(=O)c1c(NC(=O)c2c(NC(C)=O)sc3c2CCCC3)sc(C)c1C 1061034 DVSARUCMWJXHPA-UHFFFAOYSA-N 420.556 4.693 0 50 HJAA CCCCN1C(=O)S/C(=C\c2cc(OC)c(OCC)cc2Br)C1=O 2815568 HFAPMTMVOQPAAE-DHDCSXOGSA-N 414.321 4.693 0 50 HJAA O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)c1cccc(Br)c1 2982034 SBKPUFVWZNWHNX-UHFFFAOYSA-N 418.341 4.699 0 50 HJAA O=C(CCCC(=O)OCC(Cl)=C(Cl)Cl)Nc1nc2ccccc2s1 3105958 SOHUZJBZZDMSDE-UHFFFAOYSA-N 407.706 4.834 0 50 HJAA CCOC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1C[C@@](C)(CC)OC2 5093295 XQDFRNSGBXBAJU-OAQYLSRUSA-N 418.584 4.653 0 50 HJAA CCOC(=O)N1CCN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)CC1 5102956 DCCWNYJXGNAWRL-UHFFFAOYSA-N 418.946 4.547 0 50 HJAA O=C(CSc1ccccn1)Nc1nc(-c2ccc(Br)cc2)cs1 6897135 LCMHBDUJCNROBT-UHFFFAOYSA-N 406.330 4.698 0 50 HJAA COc1ccc(CN2CCC(n3nccc3NC(=O)c3ccccc3)CC2)c(C)c1C 11996763 IJZQLXVZDSFVLX-UHFFFAOYSA-N 418.541 4.598 0 50 HJAA Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCCC[C@H]1CCN1CCCC1=O 12701926 PKDDRLZCOLLKBR-IBGZPJMESA-N 401.938 4.670 0 50 HJAA COc1ccc(-c2nnc(NC(=O)CSc3ccc(Cl)cc3)s2)cc1OC 17251880 PICFOKABGFONDJ-UHFFFAOYSA-N 421.931 4.607 0 50 HJAA COc1ccc(-c2csc3ncnc(N4CCN(Cc5ccccc5)CC4)c23)cc1 54214448 BOQRXNAAYVHGSM-UHFFFAOYSA-N 416.550 4.689 0 50 HJAA CC(C)c1csc(CN(CC2CCN(C3CCCC3)CC2)C[C@H]2CCCO2)n1 96879125 BKDWTXQBKIJCLZ-OAQYLSRUSA-N 405.652 4.902 0 50 HJAA COc1ccc(C2=NN3[C@H](c4ccncc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1OC 239296760 DFYUZZZPOQYICT-XXBNENTESA-N 421.884 4.995 0 50 HJAA 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]3C[C@H](O)[C@@]12C 257359258 ZHUOOEGSSFNTNP-CNNDNGLQSA-N 406.607 4.566 0 50 HJAA C[C@@H]1C[C@@H](c2ccsc2)CN1C(=O)c1c[nH]cc1-c1cnn(-c2ccccc2)c1 1875260204 RHQLUEOBBGWTMG-SJLPKXTDSA-N 402.523 4.947 0 50 HJAA Cc1cc(C)n(-c2ccc(C(=O)NCC(C)(C)c3coc(-c4ccccc4)n3)cc2)n1 1875316523 WXDHOVYLHISNDM-UHFFFAOYSA-N 414.509 4.852 0 50 HJAA Cc1ccccc1C[C@H](CO)CNC(=O)[C@@H](CCc1ccccc1)c1ccccc1 2325841852 HSZOCQKLJQXRRO-OZXSUGGESA-N 401.550 4.679 0 50 HJAA Cc1ccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3)cc2)cc1 990647 QVMBNSNYMOWKQG-UHFFFAOYSA-N 407.853 4.940 0 50 HJAA Cc1c(C(=O)OC[C@@H]2CCCO2)[nH]c2c1C(=O)C[C@H](c1ccc(C(C)(C)C)cc1)C2 2469517 QZDSLJLBKUSOLW-MJGOQNOKSA-N 409.526 4.869 0 50 HJAA Cc1ccc(S(=O)(=O)n2nc(-c3ccccc3)nc2SCc2ccccc2)cc1 2841190 PSBMKZFYYVVULK-UHFFFAOYSA-N 421.547 4.783 0 50 HJAA c1ccc(-c2noc(CSc3nnc(-c4ccco4)n3-c3ccccc3)n2)cc1 2861859 CKYNDFOFTXUQDJ-UHFFFAOYSA-N 401.451 4.870 0 50 HJAA CC(C)CC(=O)[C@H]1CCCN(C(=O)c2ccc3oc(Cc4ccccc4)nc3c2)C1 14980876 JJRYQRRRDXRENI-FQEVSTJZSA-N 404.510 4.886 0 50 HJAA C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1 15011341 NSXLRVWPTAQWGP-CALCHBBNSA-N 424.545 4.955 0 50 HJAA COc1cccc(OC)c1CN1CCC[C@@H](c2[nH]ncc2-c2c(F)cccc2F)C1 20906400 QYASONUQHPEGMI-OAHLLOKOSA-N 413.468 4.752 0 50 HJAA Cc1cc(F)ccc1NC(=O)CC[C@H]1CCCN(C(=O)c2c(F)ccc(F)c2F)C1 39500235 TUNJJESEJGEXIC-CQSZACIVSA-N 422.422 4.823 0 50 HJAA COc1ccc(-n2cc(CN(C)[C@@H](C)c3ccncn3)c(-c3cccc(F)c3)n2)cc1 55358232 FWCRHJYCKFZIAA-KRWDZBQOSA-N 417.488 4.670 0 50 HJAA O=C1C[C@@H](n2c(-c3ccccc3)nc3ccccc32)C(=O)N1c1ccc(Cl)cc1 95483176 XMYBFZJZDSHKBR-HXUWFJFHSA-N 401.853 4.861 0 50 HJAA COc1ccccc1-c1noc([C@@H](c2cccc(Br)c2)N2CCCC2)n1 170615926 DSFUJXBBIZPIPI-GOSISDBHSA-N 414.303 4.693 0 50 HJAA C[S@](=O)Cc1cc(NC(=O)[C@H]2C[C@H]2c2c(F)cccc2Cl)ccc1Cl 252527754 DGISDWAOSGVDAQ-OCDDVZBJSA-N 400.302 4.753 0 50 HJAA Cc1cc(C)c(NC(=O)[C@]2(N3CCC3=O)CC[C@H]3Cc4ccccc4C[C@H]3C2)c(C)c1 254847265 ZTLLWPGTVMCZDW-WCYRKSIYSA-N 416.565 4.737 0 50 HJAA Cc1cccc(NC(=O)N2CCC[C@@H](C(=O)N3c4ccccc4C(C)(C)[C@H]3C)C2)c1 1470119978 PYTVNUDGYXKCGH-RTBURBONSA-N 405.542 4.952 0 50 HJAA CCO[C@H](c1nc(-c2ccc(Cl)cc2O)nn1[C@H]1CCCOC1)C1CCCC1 2325828476 IDZXVVJJRRIEIA-LPHOPBHVSA-N 405.926 4.923 0 50 HJAA COc1cc(OC)cc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)c1 1182672 PDLBSUNCLQNCMN-UHFFFAOYSA-N 418.824 4.503 0 50 HJAA Cc1coc(C)c1C(=O)C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21 2493133 IZGUVVSIYVQBIU-HSZRJFAPSA-N 409.869 4.557 0 50 HJAA COc1cccc(-c2nc(S(=O)(=O)c3ccccc3)c(NCc3ccccc3)o2)c1 2502437 GRUKEWXODVMBJL-UHFFFAOYSA-N 420.490 4.795 0 50 HJAA CCCC[C@H](C(=O)Nc1ccc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O 2998580 DJZHCDSHSXKSLN-QGZVFWFLSA-N 405.281 4.787 0 50 HJAA CC(C)c1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCCC3)c2)cc1 3022572 DBLAWHSTNDVUQE-UHFFFAOYSA-N 418.534 4.766 0 50 HJAA CCCCCCc1ccc(NC(=S)N[C@@H](NC(C)=O)C(Cl)(Cl)Cl)cc1 3130731 BGUDFNSCOPYHKQ-OAHLLOKOSA-N 424.825 4.928 0 50 HJAA CC(=O)c1cc(CN(CC2CCN(C3CCCC3)CC2)C[C@H]2CCCO2)cs1 12385515 PAVXOGJRUOBMCP-JOCHJYFZSA-N 404.620 4.586 0 50 HJAA COc1cc(CN[C@@H]2CCCc3c2cnn3-c2cc(C)cc(C)c2)cc(OC)c1OC 12591240 HVIPWRQZXVNJTQ-OAQYLSRUSA-N 421.541 4.682 0 50 HJAA CCOC(=O)[C@H]1CCCN(c2nc3cc(Cl)ccc3cc2CNC2CCCC2)C1 14967226 OBLHBPKRKJBZSD-KRWDZBQOSA-N 415.965 4.700 0 50 HJAA CCCCC(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl 15777203 ZYVWJLWJZSPFBY-LBPRGKRZSA-N 417.189 4.629 0 50 HJAA Cc1ccc(S(=O)(=O)c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)cc1 18284066 PLVVWZIVYMLETI-UHFFFAOYSA-N 409.894 4.990 0 50 HJAA COC(=O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@@]12C 257348390 FFNJULBVNGBVGK-NJNZCOTESA-N 418.574 4.565 0 50 HJAA CC1(C)C[C@@H]2[C@@H](O[C@H]3CCCCO3)C[C@@H]1C[C@H]2OC(=O)COCC[Si](C)(C)C 257356209 GVQGMUCAZGNVOZ-UNJWAJPSSA-N 412.643 4.621 0 50 HJAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)NCC3CC(C)C3)c12 1280392988 QSQKDVDWNAWFIX-UHFFFAOYSA-N 403.404 4.993 0 50 HJAA O=C(O)c1coc(C2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)n1 1772716691 OFVQSNMVHBZFLT-UHFFFAOYSA-N 418.449 4.501 0 50 HJAA O=C(c1ccc(-c2cnc3cccc(F)c3c2)cc1)N1CCC[C@@H](c2ncc[nH]2)C1 2356142132 FXVIUXXBEPSWDH-GOSISDBHSA-N 400.457 4.784 0 50 HJAA COc1ccc(OC)c(NC(=O)Cn2cc(C(=O)c3cccs3)c3ccccc32)c1 1049403 IWLCLFPYFSVKOJ-UHFFFAOYSA-N 420.490 4.590 0 50 HJAA aggregator Cc1ccc(NC(=O)CSc2nnc(COc3ccccc3Cl)o2)cc1C 1156340 IDJYKFZOSWGHDH-UHFFFAOYSA-N 403.891 4.650 0 50 HJAA COc1cc(NC(=O)Cc2ccccc2)ccc1NC(=O)c1cc2ccccc2o1 1187150 LHJZXWKHAFPJPX-UHFFFAOYSA-N 400.434 4.875 0 50 HJAA COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1ccc(OC)cc1OC 2767286 LXZPPCYGRJKHEM-UHFFFAOYSA-N 415.442 4.610 0 50 HJAA COC(=O)C1=CN(c2ccc(F)c(Cl)c2)C=C(C(=O)OC)C1c1ccc(C)s1 2844556 NODSTJOONAFORP-UHFFFAOYSA-N 421.877 4.567 0 50 HJAA CCc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SCCC(=O)N32)cc1 3640246 PGZVXQHKGMNCCU-JOCHJYFZSA-N 420.534 4.643 0 50 HJAA COc1cccc(/C=C2\SC(=N)NC2=O)c1OCc1ccc(Cl)cc1Cl 4491598 AUSFJOKONACJRS-CHHVJCJISA-N 409.294 4.720 0 50 HJAA O=C1C[C@@H](c2ccc(OCc3ccc(F)cc3)cc2)c2c(c3ccccc3[nH]c2=O)O1 4626203 UJFPXVADFCVJJA-FQEVSTJZSA-N 415.420 4.687 0 50 HJAA CCOC(=O)c1[nH]c2c(c1Cc1ccccc1OC)C(=O)C[C@@H](c1cccs1)C2 4911827 YELOOSDMDJKXNK-HNNXBMFYSA-N 409.507 4.765 0 50 HJAA CN(CC1CCOCC1)C(=O)c1csc2nc(-c3cccc(C(F)(F)F)c3)cn12 11818858 BWVSYSXVTSLYFI-UHFFFAOYSA-N 423.460 4.580 0 50 HJAA CC(=O)c1cc(C(=O)NC[C@H]2Cc3cc(-c4ccccc4C(C)=O)ccc3O2)cs1 11980781 YPKAIDOXPZXCGP-LJQANCHMSA-N 419.502 4.554 0 50 HJAA O=C(CCc1nc2ccccc2s1)N[C@H]1CCCN(c2nc3ccccc3s2)C1 12587540 WNTSTSIGYPLVND-HNNXBMFYSA-N 422.579 4.624 0 50 HJAA COc1ccc(-c2nc(CN3CCC(OCc4ccccc4)CC3)c(C)o2)cc1OC 14956795 CFDALXKGANEQNI-UHFFFAOYSA-N 422.525 4.848 0 50 HJAA Cc1ccsc1C(=O)NCc1nnc(SCc2ccccc2F)n1CC(C)C 14998241 AEUGDBPKSAEQOU-UHFFFAOYSA-N 418.563 4.665 0 50 HJAA Cc1ccc(-n2ncc3c2CCC[C@@H]3NCc2ccc(OC(C)C)c(CO)c2)cc1C 15073381 ZFKSUPYCCJUGPM-DEOSSOPVSA-N 419.569 4.936 0 50 HJAA Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(C/C=C/c2ccccc2)CC1 19720738 YWGHGCJAMJLCIC-JXMROGBWSA-N 421.928 4.775 0 50 HJAA O=C(/C=C/c1ccc(F)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19760259 BBLNETKIKRXGAT-DTQAZKPQSA-N 400.497 4.773 0 50 HJAA Fc1ccccc1N1CCN([C@H]2CCCN(Cc3cccc(C(F)(F)F)c3)C2)CC1 22851672 OKBKJACRDYXVLB-FQEVSTJZSA-N 421.482 4.631 0 50 HJAA CC(C)NC(=O)[C@@H]1C[C@@H](NC2CCCCCCC2)CN1Cc1ccc(Cl)cc1 23362602 LYCOBMUBHBNSAC-YADHBBJMSA-N 406.014 4.510 0 50 HJAA c1ccc(-c2nc3c(c(N4CCN(Cc5cccc6cccnc56)CC4)n2)CCC3)cc1 39557815 OUQGEQYPIWGCQI-UHFFFAOYSA-N 421.548 4.503 0 50 HJAA COc1ccc(-c2ncc(CN3CCC[C@H](C(=O)c4ccc(Cl)cc4)C3)cn2)cc1 55358469 LVXNSRNVRVNDHH-FQEVSTJZSA-N 421.928 4.901 0 50 HJAA Cc1cccc(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@@H](c4cccs4)[C@H]3C2=O)c1 101268098 FNZHQOGUUKMVSU-HSALFYBXSA-N 424.909 4.761 0 50 HJAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@@H]4[C@@H]3CC(=O)[C@H]12 261490488 XPPKGBUAWXKTTC-GLWXQSKBSA-N 418.574 4.565 0 50 HJAA CN(Cc1cc(-c2cccnc2)no1)C(=O)c1cc(-c2cccnc2)nc2ccccc12 952973101 XLQYBWSXFPBIJN-UHFFFAOYSA-N 421.460 4.619 0 50 HJAA Cc1cccc(N2CCC(NC3CCN(C(=O)Nc4ccccc4)CC3)CC2)c1C 1506399655 BVVCYOOBFYBGTC-UHFFFAOYSA-N 406.574 4.558 0 50 HJAA COc1ccccc1-c1cccc(C(=O)N2CCC[C@@]3(CCc4cnc(C)nc43)C2)c1 1704338425 UTJIVBHJTQTRLI-AREMUKBSSA-N 413.521 4.581 0 50 HJAA CC(C)c1ccccc1Oc1ccccc1C(=O)N1CCC[C@H](N2CCCC2=O)C1 1875259303 PKZYPKBPSNZEDC-IBGZPJMESA-N 406.526 4.829 0 50 HJAA C[C@H](COc1cccc(F)c1)NC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1 2325729475 UZALHGMJVKRSQH-XAVKZTDYSA-N 410.420 4.749 0 50 HJAA Cn1cnnc1SCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 709210 FRASYVJPKXFTOX-UHFFFAOYSA-N 422.457 4.756 0 50 HJAA biogenic Cc1ccccc1O[C@H]1C(=O)N(c2cccc(Cl)c2)[C@@H]1c1ccc2c(c1)OCO2 717743 MVWUTTNBHFPKSA-FGZHOGPDSA-N 407.853 4.913 0 50 HJAA O=C(Nc1cccc(O)c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1cccs1)N2 999345 PKGUJJXNNOMNEP-SWLSCSKDSA-N 408.405 4.563 0 50 HJAA CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)/C=C/c2ccc(C(C)C)cc2)c1 1147956 VTFWETCIHSWTMW-JLHYYAGUSA-N 409.555 4.931 0 50 HJAA CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1C[C@@](C)(CC)OC2 1187306 WFEAWYSRQJYMJH-HXUWFJFHSA-N 404.557 4.975 0 50 HJAA CCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C)cc1C)C(Cl)(Cl)Cl 3118626 MKFQQNMUZGOXAY-OAHLLOKOSA-N 424.825 4.983 0 50 HJAA CN(Cc1cscn1)C(=O)[C@@H]1CC12CCN(Cc1cccc3ccccc13)CC2 11910167 LKZFHKWPIRBDHW-QFIPXVFZSA-N 405.567 4.557 0 50 HJAA COc1cccc(-c2nc3cc(F)ccc3cc2CNCCn2nc(C)cc2C)c1 12079094 SOZVYIPFPDWUKN-UHFFFAOYSA-N 404.489 4.653 0 50 HJAA CCCCc1nc(CN2CCC[C@@H](C(=O)Nc3ccc(-c4cscn4)cc3)C2)c[nH]1 12437968 YSJSZZYBABUMOV-GOSISDBHSA-N 423.586 4.727 0 50 HJAA COc1ccc(NC(=O)CCC2CCN([C@H]3CCc4ccccc4C3)CC2)c(OC)c1 15065634 VSHPNLNGLHGVKU-QFIPXVFZSA-N 422.569 4.692 0 50 HJAA CN1CCN(c2ccc(NC(=O)c3ccccc3SCc3ccccc3)cc2)CC1 65364122 MAPVXVZOUKJRNW-UHFFFAOYSA-N 417.578 4.983 0 50 HJAA COC(=O)[C@]1(COc2ccccc2)[C@H]2[C@@H]3[C@H]4[C@H]5[C@H]6[C@H](CC[C@H]6[C@H]41)[C@H]1[C@@H]4CC[C@@H]2[C@@H]4[C@@H]3[C@@H]51 257358624 VJYWVOALKMJEJP-XBEJNXBQSA-N 416.561 4.521 0 50 HJAA CN([C@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1cccs1 1309822505 OHEVTUQJAHWXLW-GOSISDBHSA-N 422.369 4.921 0 50 HJAA Cc1ccc(Oc2ccc(NC(=O)c3nc(C)n(-c4ccc(Cl)cc4)n3)cn2)cc1 2325876344 RSLDEVYWHGDDSV-UHFFFAOYSA-N 419.872 4.977 0 50 HJAA O=C(CN1C(=O)S/C(=C\c2cccc(C(F)(F)F)c2)C1=O)Nc1ccccc1F 1052848 WHHRURJZAXYPMT-DHDCSXOGSA-N 424.375 4.520 0 50 HJAA Cc1ccc(C(=O)Nc2nn(Cc3ccc(Cl)cc3)cc2Br)cc1 2763992 STQHKYZSAUDPHD-UHFFFAOYSA-N 404.695 4.908 0 50 HJAA Cc1ccc(S(=O)(=O)Nc2c(C)nn(Cc3c(Cl)cccc3Cl)c2C)cc1 2764392 OIWSFWBHFOMXDU-UHFFFAOYSA-N 424.353 4.964 0 50 HJAA O=C(/C=C/c1ccc2c(c1)OCO2)NCCSCc1ccc(Cl)cc1Cl 2988212 MOVANOMCMSQBSO-QHHAFSJGSA-N 410.322 4.785 0 50 HJAA CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O 4179874 RJFSKMAIQNEYCC-GJZGRUSLSA-N 419.474 4.560 0 50 HJAA O=C(c1ccccc1)c1ccc2[nH]c(-c3cccc(NC(=O)[C@H]4CCCO4)c3)nc2c1 5491389 VSVQQEJVLVVSMK-JOCHJYFZSA-N 411.461 4.578 0 50 HJAA Cc1ccc(S(=O)(=O)N(Cc2cc3cccc(C)c3[nH]c2=O)c2ccccc2)cc1 6144068 LJFPBQUUYGNYGL-UHFFFAOYSA-N 418.518 4.540 0 50 HJAA aggregator CCOc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)OCc4ccccc4)c3C)C2)cc1 6819397 USHGNNSFSKIERA-IBGZPJMESA-N 403.478 4.992 0 50 HJAA O=C(Nc1ccc(-c2ccco2)cc1)[C@H]1CCCN(Cc2cccc3c2OCO3)C1 11842882 DEZWJPGTPORULB-IBGZPJMESA-N 404.466 4.526 0 50 HJAA C[C@H](CNC(=O)CC1CCCC1)Oc1cccc(CN(C)Cc2ccsc2)c1 12100135 CQYJLUJKSKBDEE-GOSISDBHSA-N 400.588 4.844 0 50 HJAA COc1ccccc1/C=C/CN1CCC[C@H](CCC(=O)NCc2ccccc2F)C1 13594324 STLANVPBNLOVOP-WUTDNEBXSA-N 410.533 4.656 0 50 HJAA CCCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cccc(OC)c3)nc21 20608059 AWSRKTDCRKPMEN-UHFFFAOYSA-N 409.433 4.949 0 50 HJAA CCOc1cc(=O)oc2cc(OCCCN3CC=C(c4ccccc4)CC3)ccc12 96028234 MJCXRUDXDMACEE-UHFFFAOYSA-N 405.494 4.750 0 50 HJAA CCc1cccc(CC)c1NC(=O)c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 100890084 PLQJMFHKHHNQDD-OYRHEFFESA-N 404.510 4.743 0 50 HJAA CC(C)(C)c1ccc(OC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c2)cc1 100921077 GMYZMAZHWXQAEI-QDGJQWLKSA-N 415.489 4.515 0 50 HJAA O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CC[C@@H](c4ccccc4F)C3)ccc21 730506736 NNIUQPWZDKVZFS-DVECYGJZSA-N 415.464 4.910 0 50 HJAA O=C(O)C[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CCC1(F)F 1772716948 IFPYGKVUKNETJL-HNNXBMFYSA-N 415.436 4.758 0 50 HJAA COc1cccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2cccs2)c1 635810 MCAJAZHGTAIUBK-FGZHOGPDSA-N 414.490 4.561 0 50 HJAA O=C(Nc1cc(F)ccc1F)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1 719191 JJBCRHWZRJYYEM-UHFFFAOYSA-N 424.741 4.808 0 50 HJAA COc1cc(CN2CCC[C@H](C(=O)c3ccc(SC)cc3)C2)cc(Cl)c1O 11873376 YPAXPFPIUYDQCM-INIZCTEOSA-N 405.947 4.871 0 50 HJAA Cc1oc(-c2ccc3ccccc3c2)nc1CN1CCC(CN2CCCC2=O)CC1 11944488 OYIXROXWXRXKFC-UHFFFAOYSA-N 403.526 4.638 0 50 HJAA CCc1ccc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4)nc3)CC2)o1 12448026 RSXXTOHSWYNGAQ-UHFFFAOYSA-N 405.498 4.880 0 50 HJAA CCN(CC)[C@@H](Cn1cnc(-c2ccccc2)c1-c1cnn(C)c1C)c1ccco1 65429227 FDLKKVUKEHMMAU-NRFANRHFSA-N 403.530 4.935 0 50 HJAA CC(C)(C)OC(=O)N1C=CN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 146632217 OKVFGGPQTSCVQH-UHFFFAOYSA-N 406.482 4.959 0 50 HJAA Cc1nn(C)c(C)c1/C=C1\C[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O 147161878 RPEZSVJLASPKQK-KQUPBXNTSA-N 410.602 4.715 0 50 HJAA c1ccc(CN2CC34CN(Cc5ccccc5)CC3(C2)CN(Cc2ccccc2)C4)cc1 169430242 BNQWMRRCWYTYNE-UHFFFAOYSA-N 423.604 4.507 0 50 HJAA CC[C@@H](NC(=O)c1c(F)c(F)c(C(=O)N[C@H](CC)C(C)C)c(F)c1F)C(C)C 170610269 TVKFJDIRXKMZFL-VXGBXAGGSA-N 404.448 4.572 0 50 HJAA Cc1ccc(NC(=O)NC[C@@H]2CCCN(C(=O)NC[C@@H]3C[C@@H](C)C[C@@H](C)C3)C2)cc1 1470751215 UHFZNDNUDIVFLN-JSXRDJHFSA-N 414.594 4.610 0 50 HJAA CC(=O)Nc1ccc(CNc2nc(-c3cccnc3)nc3sc(C)c(C)c23)cc1 1875257725 YUFLURMLKQMJAX-UHFFFAOYSA-N 403.511 4.941 0 50 HJAA Cn1c(SCc2ccccc2Br)nc2sc3c(c2c1=O)CCCC3 709663 QKAIJKZVXXIUBH-UHFFFAOYSA-N 421.385 4.929 0 50 HJAA COc1ccc(NC(=O)c2c(NC(=O)c3cccnc3)sc3c2CCCC3)cc1 1081050 MLHXYMXDYZHYLD-UHFFFAOYSA-N 407.495 4.535 0 50 HJAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3Cl)C2=O)cc1C 4803205 WSODQRWDALXYOL-LICLKQGHSA-N 400.887 4.632 0 50 HJAA Cn1cnnc1Sc1ccc(CN2Cc3ccccc3O[C@@H](c3ccccc3)C2)o1 11784342 GZBKCEZTIHFZNB-OAQYLSRUSA-N 418.522 4.695 0 50 HJAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)Cc2cccnc2)cc1C 11873185 GPMNYEVFPKOETC-SANMLTNESA-N 411.505 4.597 0 50 HJAA O=C(CSc1ccncc1)N1CCC[C@H](c2ncncc2-c2ccccc2Cl)C1 11882510 DOIPLAHDGVQWLH-INIZCTEOSA-N 424.957 4.690 0 50 HJAA CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC1 12092797 ZEFCAYNEMRNOPS-BJKOFHAPSA-N 419.565 4.985 0 50 HJAA CC(C)c1csc(CN2CCC(CCC(=O)N3CCc4ccccc4C3)CC2)n1 12299181 NZFFCHOGOROJOV-UHFFFAOYSA-N 411.615 4.844 0 50 HJAA CCc1ccc(CN2CCC[C@H](C(=O)Nc3ccccc3Oc3cccnc3)C2)o1 12448590 OBIHZOWRCAFMQX-SFHVURJKSA-N 405.498 4.880 0 50 HJAA COc1ccc2[nH]c(C(=O)N[C@H](C)c3cnn(-c4ccccc4C)c3C)c(C)c2c1 12744865 PQUVXIUJUZYDMK-MRXNPFEDSA-N 402.498 4.778 0 50 HJAA Cn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1ccc2c(c1)OCO2 17088003 HPCSAFUDEPDDNL-UHFFFAOYSA-N 408.508 4.627 0 50 HJAA C[C@@H](c1ccc(-c2ccc3nc(C4CC4)cc(C(=O)O)c3c2)cc1)N1CCOCC1 67694805 HDJXAHZWPRZDLC-INIZCTEOSA-N 402.494 4.871 0 50 HJAA CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)O[C@@H](C)c1nc2cc(Cl)ccc2[nH]1 170625413 CSPYWYYLEDDBQA-RBZFPXEDSA-N 409.873 4.785 0 50 HJAA CC1(CNC(=O)c2cc(-c3cccs3)n(-c3cc(Cl)cc(Cl)c3)n2)COC1 170626241 HLQYTDPEALNZRU-UHFFFAOYSA-N 422.337 4.674 0 50 HJAA CCOC(=O)c1cc(C(C)C)sc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2=C(C)C)[C@H]1C(=O)O 239331323 KMGHPDNJIREZLH-DSIZOQBWSA-N 419.543 4.680 0 50 HJAA CC(C)(C)c1ccc(OC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1 239412505 SUIVOGSVPYPPIN-PEYKTXOXSA-N 415.489 4.515 0 50 HJAA Cc1ccc2[nH]c3c(c2c1)C[C@H](NC(=O)Nc1cc(-c2n[nH]c(C)n2)ccc1C)CC3 493981731 FNPINSBWXOGBPN-QGZVFWFLSA-N 414.513 4.557 0 50 HJAA CCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)Nc1ccc(Oc2cccc(OC)c2)cc1 952969539 AXUPDZGLAOTAHE-YADHBBJMSA-N 410.514 4.759 0 50 HJAA CC(C)COc1ncc(C(=O)NC[C@]2(C)CCCN2Cc2ccccc2)cc1Cl 1875340460 BZTJRDXKXKCDOB-QHCPKHFHSA-N 415.965 4.554 0 50 HJAA C[C@@H](C(=O)OCC(=O)c1nn(C)c2ccccc12)c1ccc2c(c1)Cc1ccccc1-2 2325862354 QYLGVEOUXLLIRQ-MRXNPFEDSA-N 410.473 4.674 0 50 HJAA CCOc1cc([C@H]2Nc3ccccc3-c3nnc(SC)nc3O2)cc(Cl)c1O 2744718 OVCSXKFYBVOECU-KRWDZBQOSA-N 416.890 4.521 0 50 HJAA O=C(CCC1CCN(C(=O)[C@H]2CC23CCC3)CC1)NCc1cccc(C(F)(F)F)c1 11878251 JREPZKWAXLALLR-LJQANCHMSA-N 422.491 4.531 0 50 HJAA COc1cccc(Cc2cc(C(=O)NCC[C@@H](c3ccccc3)c3ccco3)on2)c1 12159041 AGWGLCLIJFEZES-QFIPXVFZSA-N 416.477 4.819 0 50 HJAA O=C(c1cn(C(c2ccccc2)c2ccccc2)nn1)N1CCC[C@@H](c2ccccc2)C1 12575872 VNDIGANKMFMGOQ-XMMPIXPASA-N 422.532 4.936 0 50 HJAA 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 230209347 BYOXXAISBYDIEU-GSWHBXBBSA-N 416.558 4.580 0 50 HJAA Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)[C@H]3[C@H]4C(=O)O[C@H]5C[C@H]3C[C@@H]54)cc2)c1 239038489 DHMDNSWXOBKFEQ-ACYMDBPDSA-N 405.494 5.047 0 50 HJAA CC(C)c1c(C(=O)N[C@H](C)c2cccc(-n3cccn3)c2)cnn1-c1ccc(F)cc1 465192065 AXWOTNHBGOJYIC-QGZVFWFLSA-N 417.488 4.812 0 50 HJAA CC(C)Oc1ccc(Cl)cc1CN1C[C@@H](O)[C@H](Cc2ccnc3ccccc23)C1 1529174216 QRCKSPFOMSXCPI-WZONZLPQSA-N 410.945 4.711 0 50 HJAA COc1cccc([C@H](C)NC(=O)C2CCN(c3nc4ccc(Cl)cc4o3)CC2)c1 1857717845 BGKYCWPVFZHCFI-AWEZNQCLSA-N 413.905 4.584 0 50 HJAA O=C(NCC1(c2cccc(C(=O)O)c2)CC1)OCC1c2ccccc2-c2ccccc21 1857779965 MSONJSGGNAHTGF-UHFFFAOYSA-N 413.473 4.955 0 50 HJAA O=C(c1ccc(OCc2cccnc2)cc1)N1CCC[C@H](c2cc(F)ccc2F)C1 1875261962 FGCONGUZCMFWDP-IBGZPJMESA-N 408.448 4.959 0 50 HJAA C[C@@H](Sc1ccccc1)c1ccc(NC(=O)c2cnn3ccc(CN)cc23)cc1 1875335903 LAEOYYZQJHQQCC-MRXNPFEDSA-N 402.523 4.899 0 50 HJAA Cc1cc(Br)c2ncnc(N[C@@H]3CCCN(c4cccc(F)c4)C3)c2c1 1875336244 AJYZCAAESOWJFH-OAHLLOKOSA-N 415.310 4.921 0 50 HJAA Cc1ccc(Cl)c(S(=O)(=O)NC(=O)CC(c2ccccc2)c2ccccc2)c1 1875342949 ASHFCAAKGXZYTH-UHFFFAOYSA-N 413.926 4.676 0 50 HJAA CN(C)c1ccc(Br)c(C(=O)Nc2ccc3sc(C(=O)O)cc3c2)c1 2325877388 QDBZDZGFFYMJRS-UHFFFAOYSA-N 419.300 4.680 0 50 HJAA CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccncc2)n2c(nc3ccccc32)N1 1060819 BMGXGMDXZKJPOU-QHCPKHFHSA-N 409.493 4.976 0 50 HJAA CC[C@H]1CCCCN1C(=O)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 1061184 KWOAOBFQMJZBSZ-LBPRGKRZSA-N 408.449 4.881 0 50 HJAA Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2ccccc2Cl)o1 1108514 OSOZQSSEIHVGFD-UHFFFAOYSA-N 403.891 4.650 0 50 HJAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)/C=C/c1ccco1 1180776 CFKINQCPTBKGJX-ZHACJKMWSA-N 403.463 4.923 0 50 HJAA aggregator CC1=C(C(=O)OCc2ccc(C)cc2)[C@H](c2ccccc2C(F)(F)F)CC(=O)N1 4916701 TUUISDSKUJWLRB-KRWDZBQOSA-N 403.400 4.635 0 50 HJAA CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccc(Cl)c2Cl)NC(=S)N1 5008649 HFKKJPFEYHMREB-INIZCTEOSA-N 410.301 4.564 0 50 HJAA Cn1cc(CN2CCC[C@@H](CCC(=O)Nc3ccccc3F)C2)c(-c2ccccc2)n1 11839455 WKDXRHSTTJJGBD-IBGZPJMESA-N 420.532 4.857 0 50 HJAA Cc1cc(Cl)ccc1C(=O)[C@H]1CCCN(C(=O)CCn2c(C)nc3ccccc32)C1 12448295 ABCWZEIDHWTANE-SFHVURJKSA-N 423.944 4.818 0 50 HJAA COc1ccc2[nH]c(C(=O)N[C@@H](C)c3cnn(-c4ccccc4C)c3C)c(C)c2c1 12744863 PQUVXIUJUZYDMK-INIZCTEOSA-N 402.498 4.778 0 50 HJAA CCc1sc(C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1Br 16400435 NBTAWVKIOTUGOC-UHFFFAOYSA-N 421.360 4.951 0 50 HJAA COc1ccc(C2=N[C@H](c3ccc(OC)c(OC)c3)N3[C@H]2[C@@H]3c2ccccc2)cc1 254845714 YTMXFEJNAOYJAH-MVHAGCGSSA-N 400.478 4.639 0 50 HJAA COc1ccc(C(=O)Nc2ccccc2N2CCC(C)CC2)cc1Br 1115966 OMFOCMQSZVXGHI-UHFFFAOYSA-N 403.320 4.946 0 50 HJAA COc1ccc(CN(CC[C@@H](c2ccco2)c2ccccc2OC)C(C)=O)cc1OC 1131840 QPOWWZXKTJOZBE-OAQYLSRUSA-N 423.509 4.876 0 50 HJAA biogenic CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(OCC)c4)cc3n2)cc1 1166279 GBDGMAHEZXHFAS-UHFFFAOYSA-N 416.481 4.779 0 50 HJAA O=C(NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccccc1Cl 1170238 FPXKFKHINPGDOU-UHFFFAOYSA-N 408.870 4.670 0 50 HJAA CN(C(=O)c1ccco1)[C@H](Cc1ccc(F)cc1F)C1CCN(CC(C)(C)C)CC1 12205097 IOGALYFZDPLIHS-OAQYLSRUSA-N 418.528 4.999 0 50 HJAA O=C(CCC1CCN(C(=O)C2=CCCC2)CC1)N1CCC(Cc2ccccc2)CC1 12386136 NREDBJMRPZVKBT-UHFFFAOYSA-N 408.586 4.597 0 50 HJAA CCCC[C@H](CC)C(=O)OCCOCCOCCOC(=O)[C@H](CC)CCCC 12405232 FRQDZJMEHSJOPU-BGYRXZFFSA-N 402.572 4.539 0 50 HJAA biogenic CN(c1ccccc1)c1ccc(CN2CCC(CO)(C[C@H]3CCCCO3)CC2)cc1 12436413 NBGVDRWIOKYHHT-RUZDIDTESA-N 408.586 4.988 0 50 HJAA Sc1nnc(-c2ccc(Br)cc2)n1-c1ccc(Br)cc1 13108926 YTTVCUUADSPOAF-UHFFFAOYSA-N 411.122 4.748 0 50 HJAA O=C(Nc1ccc2c(c1)CCC2)c1cnn2c1N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F 13124477 MVMOSZFLDVTONJ-SJLPKXTDSA-N 416.403 4.877 0 50 HJAA aggregator O=C1[C@H]2[C@@H](c3cccc(Cl)c3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(F)cc1 229982507 YYRMEMFAUXXGHP-PWRODBHTSA-N 422.843 4.530 0 50 HJAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H]3C[C@H]4CC[C@H]3C4)c2C(=O)OC)C1 239231199 VCKNNLPQBAONOU-LJIGWXMPSA-N 403.588 5.451 0 50 HJAA CC(=O)NCCc1ccc([C@H](C)N[C@H](C)c2ccc(Oc3cccnc3)cc2)cc1 489930820 DXVWMYLDMMECII-RBUKOAKNSA-N 403.526 4.964 0 50 HJAA Cc1ccc([C@@H]2C[C@H]2NC(=O)CCCC(=O)N[C@@H]2C[C@H]2c2ccc(C)c(C)c2)cc1C 2325813992 RYEVVQDRONTTPS-CXSMSNRLSA-N 418.581 4.735 0 50 HJAA O=C(Nc1ccc(Cl)cc1)[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)O 754798 PODMPRCLQNOLFB-QZNJRLLKSA-N 403.865 4.887 0 50 HJAA O=C(Nc1nonc1-c1nc2ccccc2n1Cc1ccccc1)c1ccc(F)cc1 870593 SMVAHCIHLASRBF-UHFFFAOYSA-N 413.412 4.526 0 50 HJAA CCc1cc(C(=O)OC)c(NC(=S)Nc2cc(Cl)c(OC)cc2OC)s1 1121418 SJXNTAMETGWZHF-UHFFFAOYSA-N 414.936 4.577 0 50 HJAA CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C)c1C 1127711 GFFCHGKMTJKTJH-UHFFFAOYSA-N 410.543 4.533 0 50 HJAA CCCCOC(=O)c1ccc(NC(=O)CSc2nc3ccccc3s2)cc1 2869968 JBWKTIFROREUSQ-UHFFFAOYSA-N 400.525 4.984 0 50 HJAA CC1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC(C)C)cc3)cc2)CC1 4123045 SSCOWYXKGXWTTE-UHFFFAOYSA-N 411.571 4.837 0 50 HJAA COc1ccc(/C=C(/NC(=O)c2ccccc2F)C(=O)Nc2ccc(C)cc2)cc1 5414766 BDAKOLYNQCFUQO-PXLXIMEGSA-N 404.441 4.552 0 50 HJAA COc1cccc(CN2CCC3(CC2)C[C@@H]3C(=O)Nc2ccc(OC)c(Cl)c2)c1 12022236 IRTREJOFQVRSDM-LJQANCHMSA-N 414.933 4.598 0 50 HJAA Cc1noc(C)c1[C@H](C)C(=O)N(Cc1ccc2c(c1)OCO2)[C@@H]1CCC[C@H](C)[C@H]1C 248139599 FGESCXLLCXDJMD-KSVNGYGVSA-N 412.530 4.977 0 50 HJAA CN1CCC2(CC1)C[C@H](NC(=O)c1ncsc1-c1ccccc1)c1ccccc1O2 437622985 UOKNPAYSYKSZOH-IBGZPJMESA-N 419.550 4.528 0 50 HJAA Cc1cc2ccccc2n1CCN(C)C(=O)c1cc(-c2cnn(CC(C)C)c2)ccn1 2325899875 BXGWDFYKNUCRRL-UHFFFAOYSA-N 415.541 4.636 0 50 HJAA O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1 538505 GPMXUUPHFNMNDH-UHFFFAOYSA-N 409.423 4.791 0 50 HJAA biogenic,investigational O=c1c2ccccc2nc(CSc2ncnc3ccccc23)n1-c1ccccc1F 814781 ZWVMZCDAGMOFJJ-UHFFFAOYSA-N 414.465 4.760 0 50 HJAA COc1ccccc1N1C(=O)c2ccccc2N[C@@H]1c1cc(Cl)cc2c1OCOC2 969949 WQNKAZADTPERPJ-QFIPXVFZSA-N 422.868 4.986 0 50 HJAA O=C(NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1cccc(F)c1 1169958 QPSKYNDAZVWZLB-UHFFFAOYSA-N 423.494 4.935 0 50 HJAA COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 8444944 YZGSTEFWUADWRR-KGLIPLIRSA-N 421.902 4.685 0 50 HJAA CC(=O)c1cccc(OCc2cc(C(=O)N[C@@H](c3ccccc3)c3ccco3)no2)c1 11879906 BWVKRDHIOLLGPA-QHCPKHFHSA-N 416.433 4.569 0 50 HJAA COCC[C@@H]1CCCCN1C(=O)c1csc2nc(-c3ccccc3Cl)cn12 12443023 RBVAFVWDWQFRHQ-AWEZNQCLSA-N 403.935 4.747 0 50 HJAA CCCCSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3 20057806 LLLVSPRXWANBCX-UHFFFAOYSA-N 414.600 4.847 0 50 HJAA Cc1ccc(C(=O)N2CCCN(c3cc(-c4ccc(C)c(C)c4)n[nH]3)CC2)cc1C 169753119 PWSAMPJAEXRSJX-UHFFFAOYSA-N 402.542 4.663 0 50 HJAA COc1cccc2c1OCC(C(=O)N[C@@H](C)c1sc(-c3ccc(F)cc3)nc1C)=C2 170621593 KGHZLOBNMNFKKY-ZDUSSCGKSA-N 424.497 4.919 0 50 HJAA CCc1ccc(CC(=O)N2CCC[C@@]3(CCc4cnc(-c5ccccc5)nc43)C2)cc1 1704301184 OAIXPZNLQIQXSM-HHHXNRCGSA-N 411.549 4.755 0 50 HJAA Cc1cc2c(N3CCC4(CC3)C[C@@H]4c3nnc(-c4cccc(F)c4)o3)ncnc2s1 2325709728 KGFNXLQCYQUTHX-QGZVFWFLSA-N 421.501 4.963 0 50 HJAA CC(C)Oc1ccccc1NC(=O)CSCC(=O)Nc1ccc2ccccc2c1 716706 ZUTBQMUAXBPOSN-UHFFFAOYSA-N 408.523 4.937 0 50 HJAA CCn1c(COc2cccc3cccnc23)nnc1SCC(=O)c1ccc(F)cc1 730205 GEZGPPVPOBOXDV-UHFFFAOYSA-N 422.485 4.539 0 50 HJAA CC(=O)c1ccc(N2CCN(C(=O)c3csc(C)c3-c3ccccc3)CC2)cc1 1051979 FHNNJNRONVHFLF-UHFFFAOYSA-N 404.535 4.889 0 50 HJAA O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1Oc1ccccc1 1135287 HHPFNKQXFPMYKG-UHFFFAOYSA-N 422.506 4.516 0 50 HJAA CCOC(=O)[C@@]1(C)C=C(Nc2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1 2297298 LFDLABLSHUCIGH-HXUWFJFHSA-N 405.281 4.658 0 50 HJAA Oc1ccc(N2CCN(C(=S)Nc3ccc(Nc4ccccc4)cc3)CC2)cc1 2356684 OPOUKSATUVXRIZ-UHFFFAOYSA-N 404.539 4.655 0 50 HJAA COc1cc(C(=O)O[C@H](C(=O)c2ccc(C)cc2)c2ccccc2)cc(OC)c1OC 2811827 AHYRFIXIURIHGV-QHCPKHFHSA-N 420.461 4.802 0 50 HJAA CSC[C@H](C)N1CCC(Oc2cc(Cl)ccc2C(=O)N2CCCCC2)CC1 11874608 NITFCAHWBZOJQO-INIZCTEOSA-N 411.011 4.561 0 50 HJAA CC(C)=CCC[C@@H](C)CN1CCC2(CC1)C[C@@H]2C(=O)N1CCN(c2ccccc2)CC1 11881379 JDOFVPBCHFJKKG-ILBGXUMGSA-N 423.645 4.820 0 50 HJAA COc1ccc(-c2nc(CN3CCC(OCc4cccnc4)CC3)c(C)o2)cc1C 11936959 WAXDOWKIOKEPBZ-UHFFFAOYSA-N 407.514 4.543 0 50 HJAA COc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NCc2ccc(NC(C)=O)cc2)cc1 12708150 YANDVLUITHXKEB-HSZRJFAPSA-N 418.541 4.643 0 50 HJAA COC(=O)c1sc2nc(CN3CCCC[C@H]3C)ccc2c1NC(=O)c1ccccc1 12726674 FPNUKLCZSUOFMQ-OAHLLOKOSA-N 423.538 4.710 0 50 HJAA CCOc1ccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 17088255 ZGIONYNBBHMUPP-UHFFFAOYSA-N 409.477 4.623 0 50 HJAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ccc(CN4CCCCC4)cc3)sc21 20616139 LGMHZFXXISAZOD-UHFFFAOYSA-N 422.476 4.892 0 50 HJAA Cc1ccccc1-n1nnnc1[C@H](c1ccccc1)N(C)Cc1cccc(Cl)c1 55447604 XECRCZUHNWUOJC-QFIPXVFZSA-N 403.917 4.846 0 50 HJAA COC(=O)C[C@@H]1c2cccc(F)c2NC(=O)N1c1cc(C(F)(F)F)ccc1OC 136613115 ZOBYBACEALCILX-CYBMUJFWSA-N 412.339 4.509 0 50 HJAA Cc1nc2c(s1)[C@H](N(C)C(=O)c1sc(NC(=O)c3ccco3)cc1C)CCC2 170624877 VATMCGDPKMFBCU-CQSZACIVSA-N 415.540 4.816 0 50 HJAA CS(=O)(=O)c1cccc(C(=O)Nc2ccc(Oc3ccnc4ccccc34)cc2)c1 170626421 DOWFGDBQHHRTMT-UHFFFAOYSA-N 418.474 4.683 0 50 HJAA CC(C)(C)OC(=O)N1CC[C@H](c2cccc(Oc3ccc(F)cc3)c2)[C@H]1C(=O)O 221037687 ZIVKGLPAHUUWRK-MOPGFXCFSA-N 401.434 4.796 0 50 HJAA CC(C)[C@@H](NC(=O)c1cc(-c2cccnc2)[nH]n1)c1nc2ccccc2n1C(C)C 252479574 BHRVFYRQXXWTBF-OAQYLSRUSA-N 402.502 4.529 0 50 HJAA CCOc1ccc([C@H]2Cn3nc(-c4nc(-c5cccc(Cl)c5)no4)cc3CO2)cc1 263618215 RTTYBZLCTKOYAQ-HXUWFJFHSA-N 422.872 4.924 0 50 HJAA COc1cc(-c2nnc(-c3ccc(-n4nc(C)cc4C)cc3)s2)cc(OC)c1OC 334163309 OIKFJVNTKMLJSR-UHFFFAOYSA-N 422.510 4.700 0 50 HJAA COc1cccc(Oc2ccc(NC(=O)[C@@H]3CCC(=O)N(C4CCCC4)C3)cc2)c1 952979641 UVLJOSFISWVDTN-QGZVFWFLSA-N 408.498 4.607 0 50 HJAA CCN(CC)c1ccc(NC(=O)/C=C/c2ccc(OC)c(Br)c2)cc1 943536 ZAGFHDOQGRTMGA-NTUHNPAUSA-N 403.320 4.956 0 50 HJAA CCOC(=O)N1CC(=O)Nc2ccc(Br)cc2[C@H]1c1ccccc1Cl 1194015 CPTPUIGLTYDOMU-QGZVFWFLSA-N 423.694 4.603 0 50 HJAA CCOc1cc([C@@H]2Nc3ccccc3-c3nnc(SC)nc3O2)cc(Cl)c1O 2744719 OVCSXKFYBVOECU-QGZVFWFLSA-N 416.890 4.521 0 50 HJAA COc1cccc(-c2ccc(NC(=O)[C@@H]3CCCN(Cc4cccnc4)C3)cc2)c1 11818725 GULNESRGPGIJLW-JOCHJYFZSA-N 401.510 4.608 0 50 HJAA Cc1cc(C)n(C[C@H](C)N2CCC(CCC(=O)Nc3ccc(F)c(Cl)c3)CC2)n1 12745006 GJJGSWHFXPGGJE-KRWDZBQOSA-N 420.960 4.812 0 50 HJAA O=C(O)[C@@H]1C[C@H](c2ccccc2)CN1C(=O)OCC1c2ccccc2-c2ccccc21 14632666 YABZSVAQRSIEAZ-UUOWRZLLSA-N 413.473 4.878 0 50 HJAA CN(C[C@H](O)c1ccccc1)C(=O)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1 14957826 RPKUYRWMOWVMIR-NRFANRHFSA-N 420.896 4.878 0 50 HJAA CSc1ccc(CN2CCC(C(=O)Nc3cccc(-c4ccn[nH]4)c3)CC2)cc1 19771693 KNWGJHYELIRKEP-UHFFFAOYSA-N 406.555 4.649 0 50 HJAA COc1ccc(F)c(CN2CCC[C@@H](c3[nH]ncc3-c3c(F)cccc3F)C2)c1 19839808 PPUUACYQYCWXSS-CQSZACIVSA-N 401.432 4.882 0 50 HJAA COc1ccc(OC)c2nc(-c3cccc(Cl)c3)c(CN3CCC[C@H](O)C3)cc12 72481335 QHMLCQBQFOJDPW-SFHVURJKSA-N 412.917 4.529 0 50 HJAA CC(C)C[C@@H](NC(=O)C1(c2ccccc2)CCOCC1)c1nc2ccccc2n1C 252484214 FRWDOQFGIMTMCA-OAQYLSRUSA-N 405.542 4.525 0 50 HJAA O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCC1)c1sccc1-c1ccc(F)cc1 749149713 SIEASYADKMXVJK-NRFANRHFSA-N 422.525 4.518 0 50 HJAA O=C(Nc1cccc2ncccc12)c1cc(I)ccc1Cl 624309 PECKFIMNTPBTFX-UHFFFAOYSA-N 408.626 4.745 0 50 HJAA Fc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2cccs2)N2NC=NC2=N3)cc1 632225 HONMPFMPCHIUPH-RTWAWAEBSA-N 402.454 4.691 0 50 HJAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1sc2c(c1C(N)=O)CCCC2 835796 CLTHMXQWOLVDHA-UHFFFAOYSA-N 415.902 4.595 0 50 HJAA O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)NCCc1ccccc1 883878 MBADXZKEEJZEBW-UHFFFAOYSA-N 417.456 4.613 0 50 HJAA O=C1C(Cl)=C(Nc2cccc(C(F)(F)F)c2)C(=O)N1c1cccc(Cl)c1 947530 AGAQVKHADUQZED-UHFFFAOYSA-N 401.171 4.795 0 50 HJAA CCSc1nnc2c(n1)O[C@H](c1cc(Cl)c(O)c(OC)c1)Nc1ccccc1-2 2747190 AFVUGIBTMUOLFR-QGZVFWFLSA-N 416.890 4.521 0 50 HJAA Cc1ncoc1C(=O)N1CCCC[C@H]1C(=O)Nc1ccc(Oc2ccccc2F)cc1 11663024 MUDCFFRHSNVEJM-IBGZPJMESA-N 423.444 4.548 0 50 HJAA CCn1ccnc1CN1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(OC)c(C)c1 12431168 BLBCFYWEWYYVIL-VWLOTQADSA-N 400.526 4.849 0 50 HJAA CCOC(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)Nc2ccc(SC)cc2)C1 15062442 YUMIFJLHKBMFGH-HSZRJFAPSA-N 412.555 4.828 0 50 HJAA CC(C)CN1CCC(c2nnc(SCc3cccnc3)n2Cc2ccccc2)CC1 15069425 HQOQLYASOIRDJW-UHFFFAOYSA-N 421.614 4.849 0 50 HJAA O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCN(Cc2ccccc2)CC1 20026036 OYENAZRMOIQOAH-UHFFFAOYSA-N 407.517 4.860 0 50 HJAA O=C(NC[C@H](c1cccs1)N1CCCC1)c1cc(-c2ccc3c(c2)CCCC3)on1 21351937 ILWPNCSWJYVPCA-OAQYLSRUSA-N 421.566 4.849 0 50 HJAA C[C@H](NC(=O)CN1CCCC[C@H]1c1nc2ccccc2s1)c1cc2ccccc2o1 239274871 AUWGLUHSDQKTAB-LPHOPBHVSA-N 419.550 5.447 0 50 HJAA COC(=O)c1sc(N2C[C@H](c3cccc(C(F)(F)F)c3)OC[C@@H]2C)nc1Cl 241946731 UNLJLFFNASQVSU-JOYOIKCWSA-N 420.840 4.568 0 50 HJAA CCOc1ccc([C@@H]2Cn3nc(-c4nc(-c5cccc(C)c5)no4)cc3CO2)cc1 263618401 SVHSMBPBTHFWII-NRFANRHFSA-N 402.454 4.579 0 50 HJAA C[C@H]1CC[C@H](c2ccccc2)N(S(=O)(=O)c2cccc(OC(F)(F)F)c2F)C1 1309485853 OQBOPMWNZIEUDG-DZGCQCFKSA-N 417.424 4.886 0 50 HJAA CCCc1ccc(-c2ccc(C(=O)N(CCN(C)C)Cc3cnc(C)[nH]3)cc2)cc1 1704324720 DRHQQPFFCPTWLQ-UHFFFAOYSA-N 404.558 4.542 0 50 HJAA Cc1ccc(Oc2ccc(NC(=O)COc3ccc4c(C)cc(=O)oc4c3)cc2)cn1 1875330965 JQPXGNCYCKEHGS-UHFFFAOYSA-N 416.433 4.615 0 50 HJAA C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)NCc1cccc(F)c1)OCCO3 1875341172 JJHVPKXGZNUWHK-INIZCTEOSA-N 410.489 4.695 0 50 HJAA O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1CCc1c[nH]c2ccccc12 894522 QMKDCEVLLJXKLS-CVQXOBEKSA-N 418.496 4.603 0 50 HJAA Cc1c(Cl)cccc1NC(=O)[C@@H](CC(=O)O)Cc1ccc(Br)cc1 985971 AUVBUFDKWOZIFH-CYBMUJFWSA-N 410.695 4.683 0 50 HJAA Cc1ccc(OCC(=O)Nc2ccc(I)cc2C)c(Cl)c1 1166832 LXRMDSISBUNPIX-UHFFFAOYSA-N 415.658 4.579 0 50 HJAA Cc1sc2ncnc(SCC(=O)Nc3nsc(-c4ccccc4)n3)c2c1C 2845833 SKWRXNALFQHVOO-UHFFFAOYSA-N 413.553 4.557 0 50 HJAA COc1c(Cl)ccc2c(Cl)c(C(=O)NCC(=O)Nc3ccccc3)sc12 3016891 FPLXORSXLSHSMV-UHFFFAOYSA-N 409.294 4.585 0 50 HJAA O=C(CCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccc(Br)cc1F 9191397 YRMWRJGUYWZAIY-UHFFFAOYSA-N 424.657 4.863 0 50 HJAA COc1ccccc1CCC(=O)N1CCC[C@H](C(=O)c2cccc(C(F)(F)F)c2)C1 11758946 MXUIWTFMLDUWHN-SFHVURJKSA-N 419.443 4.768 0 50 HJAA O=C(CCc1nnc(-c2ccsc2)o1)N1CCC[C@H]1c1nc2ccccc2s1 12004984 XJWSVHSKRXOLLE-HNNXBMFYSA-N 410.524 4.704 0 50 HJAA O=C(Nc1ccc(Nc2ccc(-n3cccn3)nn2)cc1)Nc1cccc(Cl)c1 13009875 TVOYDFLLACDPJL-UHFFFAOYSA-N 405.849 4.703 0 50 HJAA c1cncc(CNCc2cc3cc4c(cc3nc2OCC2CCCCC2)OCO4)c1 14979349 MOXGIMGQAAZAEG-UHFFFAOYSA-N 405.498 4.607 0 50 HJAA COC[C@H](C)Oc1cccc(CN(C(=O)c2ccc(C(F)(F)F)cc2)C2CC2)c1 20910188 WCCUYAHAFIBACK-HNNXBMFYSA-N 407.432 4.924 0 50 HJAA c1ccc(CCCN2CC[C@H]3[C@H](CCCN3Cc3cccn3-c3nccs3)C2)cc1 23311737 OYIYLLLDVJZXGC-VWNXMTODSA-N 420.626 4.853 0 50 HJAA CCn1nc(C)c(CN2CC[C@H](c3ccnc(-c4cccc(C(C)=O)c4)c3)C2)c1C 65501939 PQYFOBSPTGNGLE-QHCPKHFHSA-N 402.542 4.774 0 50 HJAA Cc1cc(C(=O)N[C@H]2CC(C)(C)Oc3ccc(NC(=O)OC(C)(C)C)cc32)co1 253420469 XKWZNSPCMMGOAF-KRWDZBQOSA-N 400.475 4.967 0 50 HJAA COC(=O)c1c(NC(=O)CSc2ccc3ccccc3n2)sc2c1CCCC2 334163332 PCSDKHNIBJJFRR-UHFFFAOYSA-N 412.536 4.693 0 50 HJAA CCSCCCCc1n[nH]c(=NC(=O)Nc2cccc(C(F)(F)F)c2)s1 2049513517 VABDYPSTOGQWSD-UHFFFAOYSA-N 404.483 4.699 0 50 HJAA CN(CCO)Cc1cc(NC(=O)Cc2ccc3oc4ccccc4c3c2)ccc1Cl 2325860324 CJSYDOCHAPAWNI-UHFFFAOYSA-N 422.912 4.845 0 50 HJAA COC(=O)c1c(C)sc2cc(C(=O)Nc3cc(N4CCCCC4)ccc3C)[nH]c12 2325862538 XSHTXNGQUJDLBM-UHFFFAOYSA-N 411.527 4.875 0 50 HJAA COCc1ccc([C@@H]2CCCN2C(=O)c2cc(-c3ccc4ccccc4c3)[nH]n2)o1 2325873311 CPJRBODMUUXWTR-QFIPXVFZSA-N 401.466 4.947 0 50 HJAA CCC(=O)Nc1ccccc1C(=O)OCc1cccc(C(=O)Oc2ccccc2)c1 1124550 QSLGSFFVGNIKQV-UHFFFAOYSA-N 403.434 4.611 0 50 HJAA COc1cc(OC)cc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)c1 1208014 OGMXFQBKBRCGRB-UHFFFAOYSA-N 406.463 4.938 0 50 HJAA CCCCNC(=O)c1ccccc1NC(=O)CSCc1c(F)cccc1Cl 2879056 DKOZNRYVZAJMGQ-UHFFFAOYSA-N 408.926 4.881 0 50 HJAA COc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)Nc2ccc(SC)cc2)cc1C 12098878 ZNAGPSMADHFZIB-OAQYLSRUSA-N 410.583 4.966 0 50 HJAA COc1cccc(-c2ccc(NC(=O)[C@@H]3CCCN(C(=O)C4=CCCC4)C3)cc2)c1 12719033 MNNZEMPDJOAYER-OAQYLSRUSA-N 404.510 4.650 0 50 HJAA COc1cc(-c2nc(CN3CCC(OCc4ccccc4)CC3)c(C)o2)ccc1F 12752688 WHVXMBJKKHGYLZ-UHFFFAOYSA-N 410.489 4.979 0 50 HJAA O=C(Nc1ccnn1C1CCN(C/C=C/c2ccccc2)CC1)c1cccc(F)c1 15077845 GASYXHJCHOBEBN-VMPITWQZSA-N 404.489 4.625 0 50 HJAA 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]3C(=O)C[C@@]12C 254292415 XAAOVQCJMNBXLL-CRVNWHJASA-N 404.591 4.775 0 50 HJAA O=C(NCC1(c2ccccc2)CCCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1 1352202122 JRJTUZDBVOAQQL-UHFFFAOYSA-N 415.415 4.997 0 50 HJAA Cn1ncc(C(=O)N[C@H]2CCc3c2ccc(Cl)c3Cl)c1Cc1ccccc1 2325840952 ZQIQQBFZDJJHPS-SFHVURJKSA-N 400.309 4.735 0 50 HJAA CC(C)(C)OC(=O)N1CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C1 642565 WTCWZRXHMNBOCY-INIZCTEOSA-N 408.498 4.535 0 50 HJAA O=C(CC[C@H]1COc2ccccc2O1)Nc1ccc(NC(=O)c2ccccc2F)cc1 1060909 AYDBGPFYVOHEEI-SFHVURJKSA-N 420.440 4.637 0 50 HJAA COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2)cc1 1170039 UBTIWTAXOAJJRS-UHFFFAOYSA-N 417.490 4.939 0 50 HJAA CCCC[C@@H](C(=O)Nc1ccc(F)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 2810514 UGNXDASGROZEHY-KRWDZBQOSA-N 423.271 4.926 0 50 HJAA O=C(CCSc1ccccc1)Nc1nnc(COc2ccc(Cl)cc2)s1 2876563 XTFJNPXNXLXJSI-UHFFFAOYSA-N 405.932 4.891 0 50 HJAA CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@H]1c1cccc(F)c1 4205953 CLNSHRKRWNOTNM-DCTLGTJPSA-N 408.473 4.625 0 50 HJAA CCCC[C@@H]1CN(CCNC(=O)c2c(F)cccc2Cl)Cc2ccccc2O1 12100161 PRCILYIFIIDQOV-QGZVFWFLSA-N 404.913 4.662 0 50 HJAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)CCc3ccccc3)C2)c(C)c1 14956742 MIYSEFOSPCFLCH-OAQYLSRUSA-N 408.542 4.594 0 50 HJAA O=C(O)c1ccccc1[S@](=O)c1cccc(OCc2ccc3ccccc3n2)c1 35907679 YHJZHTBLXIBSIV-LJAQVGFWSA-N 403.459 4.679 0 50 HJAA COc1cccc(CN(C)C[C@H]2CCCN(CCc3ccc(Cl)cc3)C2)c1OC 55060442 NLPGJEYPVMXWQX-HXUWFJFHSA-N 416.993 4.744 0 50 HJAA COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2ccncc2)cc1 96523226 CLDRJCXRFSTTGX-UHFFFAOYSA-N 403.526 4.506 0 50 HJAA Clc1cccc(N2CCN(Cc3cccc(OCC[C@@H]4CCCCN4)c3)CC2)c1 299782828 UGUXSEVGPMEGML-QFIPXVFZSA-N 413.993 4.573 0 50 HJAA O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1ccc(OCc2ccccc2)cc1 309574269 GTQDMHJBBQTIMW-QFIPXVFZSA-N 405.450 4.708 0 50 HJAA CC[C@H](c1ccccc1)c1nnc(NC(=O)c2cnc3cc(OC)ccc3c2)s1 1264489189 TWDHNOKEJFBKBR-GOSISDBHSA-N 404.495 4.889 0 50 HJAA CN(C(=O)c1cc(-c2ccccc2F)on1)[C@H](c1ccc(F)cc1)c1ccccn1 1875255260 VMCJJOFTIDVSMP-JOCHJYFZSA-N 405.404 4.876 0 50 HJAA CC[C@H](NC(=O)NCc1cc2c(s1)CCC2)[C@H](O)c1ccc(C(F)(F)F)cc1 1875259843 JSSXYIOBXYTOQF-FUHWJXTLSA-N 412.477 4.567 0 50 HJAA CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc3c4c(cccc24)CC3)NC(=S)N1 655229 RWUGVNVLHSRBPH-QHCPKHFHSA-N 413.546 4.678 0 50 HJAA CCN(CC)c1ccc(NC(=O)c2ccc(C)c(I)c2)cc1 675379 OKKKPVHBSUUDSL-UHFFFAOYSA-N 408.283 4.698 0 50 HJAA COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NC4CCCCC4)c3N2)c1 884105 KCOGZWJQJJXTPY-MSOLQXFVSA-N 422.451 4.615 0 50 HJAA O=C(COc1ccccc1)NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1 1181468 SPLIKULUSXTDMT-UHFFFAOYSA-N 419.531 4.855 0 50 HJAA CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1cccs1 2399249 KQRHTMNXVVGYNL-UHFFFAOYSA-N 412.462 4.776 0 50 HJAA O=C(Nc1cccc(-c2nc3ccccc3c(=O)o2)c1)c1ccc(Br)cc1 9225107 YRDKPZACOOZITH-UHFFFAOYSA-N 421.250 4.870 0 50 HJAA CCN(CC1CCN(CCc2ccccc2C)CC1)C(=O)c1cc(CC(C)C)on1 11879352 DUMOSBMEOPABKA-UHFFFAOYSA-N 411.590 4.598 0 50 HJAA Cc1nc([C@H](C)NC(=O)c2csc3nc(-c4ccc(Cl)cc4)cn23)cs1 11936385 ZYJPDDAQTBPONM-JTQLQIEISA-N 402.932 4.972 0 50 HJAA CCc1ccc(CN2CCC[C@@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)cc1 12304147 BIGXEGTYOYJILW-NRFANRHFSA-N 424.585 4.575 0 50 HJAA COC(=O)c1ccc(C)c(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1 19907552 OWPRFPQPQRTAEZ-UHFFFAOYSA-N 414.505 4.592 0 50 HJAA Cc1cccc(O[C@H](C)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 20408352 CIMIVOGGBDINIC-JOCHJYFZSA-N 414.549 4.696 0 50 HJAA Cc1ccccc1N1CCN([C@H]2CCCN(Cc3c(C)[nH]c4ccccc34)C2)CC1 22913347 MVVYNUKHPCFZNK-QFIPXVFZSA-N 402.586 4.571 0 50 HJAA COc1ccc(CN2CCC[C@H](c3n[nH]cc3-c3ccc(F)cc3F)C2)c(OC)c1 43071608 NPTDPTNEXCDRKH-INIZCTEOSA-N 413.468 4.752 0 50 HJAA Cc1ccsc1CNc1ccc(C(=O)N2CCC[C@H](Cn3ccnc3C)C2)cc1 55369252 IOSMEELBMPJASO-LJQANCHMSA-N 408.571 4.726 0 50 HJAA COc1ccc(CCNC[C@](O)(c2ccccc2)c2cc3ccccc3o2)cc1OC 96027702 CYADDRXUAUOZFT-SANMLTNESA-N 417.505 4.518 0 50 HJAA COc1cccc2c(=O)c(C)c(C(=O)N[C@H](c3ccc(Cl)cc3F)C(C)C)[nH]c12 170610363 FDACJZROTKPYAM-SFHVURJKSA-N 416.880 4.765 0 50 HJAA Cc1nn(-c2ccccc2)c(C)c1[C@@H](OC(=O)C1CCN(C2CC2)CC1)C(F)(F)F 225591514 VFOQDQBBIMLIDJ-HXUWFJFHSA-N 421.463 4.510 0 50 HJAA C[C@@H]1CC[C@H]2C(=O)N(c3cccc(C(=O)Oc4ccc(C(C)(C)C)cc4)c3)C(=O)[C@H]2C1 239247990 XUVZOOARONHAFF-HVETUWLQSA-N 419.521 5.129 0 50 HJAA Cc1nc(-c2ccc(C(=O)NC[C@H]3CC4c5ccccc5C3c3ccccc34)cc2)n[nH]1 462025528 BKIPWPBJBGMRQH-PNEAOOGRSA-N 420.516 4.807 0 50 HJAA C[C@H](NC(=O)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)c1ccc2c(c1)CC(=O)N2 741907905 ZEHAKHVQLKHCDZ-LBPRGKRZSA-N 410.395 4.757 0 50 HJAA O=C(NC[C@@H](O)c1ccc(C(F)(F)F)cc1)Nc1cccc(Oc2ccncc2)c1 806268272 AGDYTNYFWUYPMP-LJQANCHMSA-N 417.387 4.748 0 50 HJAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OCc1nc([C@@H]2CCC(=O)N(CC3CCC3)C2)no1 856558465 IPSYTIXQQIVJQW-VBSBHUPXSA-N 403.567 4.553 0 50 HJAA C[C@@H](CNC(=O)c1cc(-c2cccs2)nc2onc(C3CC3)c12)c1nccs1 1875259621 NWBIZRUAEYLMON-NSHDSACASA-N 410.524 4.819 0 50 HJAA O=C(Nc1ccc(-n2cnc3ccccc32)cc1)c1ccc(CN2CCCCC2)o1 2325776786 ZJOVOZKAQLKEPQ-UHFFFAOYSA-N 400.482 4.857 0 50 HJAA O=C(CSc1nnc(-c2cccs2)n1CCc1ccccc1)Nc1ccccc1 1143112 PBKCBTXOQPOYII-UHFFFAOYSA-N 420.563 4.980 0 50 HJAA CC(C)N(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 1553986 OJQMKCBWYCWFPU-UHFFFAOYSA-N 419.525 4.907 0 50 HJAA biogenic,in-vitro CCOC(=O)c1c(-c2cccs2)csc1NC(=S)NC(=O)c1ccccc1 2287320 MIJHBZAUVSALFB-UHFFFAOYSA-N 416.549 4.780 0 50 HJAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1ccc(OC)cc1 4043280 OYPCMLJHAKWYBM-UHFFFAOYSA-N 411.479 4.861 0 50 HJAA COc1ccc([C@H]2c3c(n[nH]c3-c3ccccc3)C(=O)N2c2ccccc2)cc1OC 4312488 DZSSGHCDRXUWNJ-DEOSSOPVSA-N 411.461 4.844 0 50 HJAA Cc1ccc(S(=O)(=O)N=[S@@](=O)(c2ccc(C)cc2)N(C)c2ccccc2)cc1 4569948 DYTKTQTZNDOQFH-MHZLTWQESA-N 414.552 4.571 0 50 HJAA CC[C@@]1(C)C[C@@](CCNS(=O)(=O)c2ccc(C)cc2)(c2ccc(C)cc2)CCO1 4897946 ZXZVWAIFXMVYPV-ZEQRLZLVSA-N 415.599 4.889 0 50 HJAA CCCc1ccc(S(=O)(=O)Nc2ccn(Cc3cccc4ccccc34)n2)cc1 6502321 QRYPNXWBRZEJLI-UHFFFAOYSA-N 405.523 4.838 0 50 HJAA CC(C)[C@H]1c2[nH]c3ccccc3c2CCN1Cc1nc(-c2ccc3c(c2)OCO3)no1 12432258 NFZLSIMINUUDJR-QHCPKHFHSA-N 416.481 4.702 0 50 HJAA O=C(c1ccc2c3c(cccc13)CC2)[C@@H]1CCCN(C(=O)c2ccc3[nH]cnc3c2)C1 19792251 WACAKSLXSHWPQQ-LJQANCHMSA-N 409.489 4.550 0 50 HJAA CC[C@@H](C(=O)Nc1cc(C)n(C2CCCC2)n1)n1nc(C(F)(F)F)c2c1CCC2 20607554 VODREMPXTRAFNP-HNNXBMFYSA-N 409.456 4.600 0 50 HJAA Cc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2ON1c1ccccc1 137627529 GYMNKLBWYBVUMP-BHDDXSALSA-N 418.880 4.700 0 50 HJAA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1c1ccc(Oc2cccc3ccccc23)cc1 239412373 SPTVJIIIABZJFG-JKNIEJROSA-N 407.469 5.190 0 50 HJAA COC(=O)c1ccccc1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 242548825 LVHFBBRYAIBYSP-UHFFFAOYSA-N 415.898 4.522 0 50 HJAA O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1cc(-c2ccncc2)nc2ccccc12 734343634 KWFPIBVIOIXDKD-HXUWFJFHSA-N 408.505 4.696 0 50 HJAA O=C(CSCc1coc(-c2ccccc2)n1)NC[C@H](O)c1ccc2ccccc2c1 762287605 OMEFVADPSNMFFH-QFIPXVFZSA-N 418.518 4.578 0 50 HJAA Cc1ccc2[nH]c(-c3nc([C@H](C)n4cc(Br)cn4)no3)c(Cl)c2c1 1775986980 FLJQHQLNAFZLHU-VIFPVBQESA-N 406.671 4.748 0 50 HJAA CC(=O)Nc1ccc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)cc1Cl 2325822720 KSOIMZDFJDQFQR-UHFFFAOYSA-N 407.297 4.635 0 50 HJAA O=S(=O)(Nc1cccc(-c2cn3ccccc3n2)c1)c1cccc(C(F)(F)F)c1 1395488 YDSUVQIHQGJHLB-UHFFFAOYSA-N 417.412 4.821 0 50 HJAA CCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl 2678315 PZVLNXQNMZIAIJ-CQSZACIVSA-N 410.798 4.756 0 50 HJAA COC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)c1ccccc1F 2759814 VGEJALSHLZLUAW-UHFFFAOYSA-N 415.442 4.610 0 50 HJAA CCCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)C1CCC1 2763735 MODUJFMGZRMVHB-UHFFFAOYSA-N 403.500 4.738 0 50 HJAA COCCCNc1oc(-c2ccccc2Cl)nc1S(=O)(=O)c1ccc(C)cc1 2866657 KHIMCFIRCBBJKM-UHFFFAOYSA-N 420.918 4.585 0 50 HJAA O=c1[nH]c(CSc2nnc(-c3ccccc3)n2C2CCCCC2)nc2ccccc12 4977831 DNFFPKBEMIUUBU-UHFFFAOYSA-N 417.538 4.979 0 50 HJAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCc2ccccc2C1 6145356 WQXQWDJSAKGMCK-UHFFFAOYSA-N 408.548 4.957 0 50 HJAA COc1ccc(CC(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2C)cc1 12298871 UPQVJAALZRVSIH-OAQYLSRUSA-N 403.526 4.562 0 50 HJAA O=C(NCCC1=CCCCC1)[C@H]1CC12CCN(Cc1ccc(O)c(Cl)c1)CC2 15067442 TUVRKXWWRRMVLN-LJQANCHMSA-N 402.966 4.654 0 50 HJAA O=C(Nc1cccc(C(F)(F)F)c1)c1cc2ccccc2o/c1=N/C(=O)C1CC1 17081819 IHHBMSZRBCUYTH-LHLOQNFPSA-N 400.356 4.541 0 50 HJAA OCCOc1cccc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2ccccc2F)c1 20913898 AONCQBZVGLQESZ-AREMUKBSSA-N 416.496 4.826 0 50 HJAA CC(C)Cc1ccc(C(=O)C2CCN(C(=O)c3coc(C4CCOCC4)n3)CC2)cc1 170598476 UPRXJEUKEYBMAN-UHFFFAOYSA-N 424.541 4.502 0 50 HJAA CC1CCN(CCC[C@@H](NCc2ccccc2OCCO)c2ccc(F)cc2)CC1 225509817 JVKIUVVTANTPDA-XMMPIXPASA-N 414.565 4.540 0 50 HJAA O=C(Nc1cccc(C(=O)N[C@@H]2CCCc3sccc32)c1)c1ccc2nc[nH]c2c1 468738399 VTSMBHBABYAANF-GOSISDBHSA-N 416.506 4.684 0 50 HJAA CN(C)C(=O)c1ccc(NC(=O)c2cc(Cl)cc(C(F)(F)F)c2)cc1Cl 488687875 GTJHISQDOCIUAA-UHFFFAOYSA-N 405.203 4.966 0 50 HJAA Cc1ccc(Cl)cc1N1CCN(C(=O)Cc2ccc3c(c2)CCC(C)(C)O3)CC1 952963038 NUTHCWZJWRNFBG-UHFFFAOYSA-N 412.961 4.643 0 50 HJAA Cc1ccc(NC(=O)CN(C)C)c(NC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)c1 952971330 GMWBMVDTFSFWFL-NRFANRHFSA-N 401.938 4.527 0 50 HJAA Cc1ccc(NC(=O)C2CCCC2)cc1NC(=O)c1ccccc1-c1nccn1C 952984339 ZPLDAFSDWLYNEI-UHFFFAOYSA-N 402.498 4.777 0 50 HJAA C[C@@H](NC(=O)N[C@H]1CCCN(C)C1)c1nc(-c2ccc(Cl)cc2Cl)cs1 1875262746 VKXZKBARBGTFEA-YPMHNXCESA-N 413.374 4.571 0 50 HJAA CCOc1ccc(-n2nc(COc3ccccc3C)nc2-c2cnccc2OC)cc1 1875348124 XYYWESCXLSFCCG-UHFFFAOYSA-N 416.481 4.624 0 50 HJAA Cc1ccc(C)c([C@H](C)NC(=O)C2CCN(Cc3nc4ccc(C)cc4[nH]3)CC2)c1 2325896158 SBVYCFAIVRFWNN-IBGZPJMESA-N 404.558 4.578 0 50 HJAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2Cl)n2ncnc2N1 949713 UMEJVRUZAFSVJE-QGZVFWFLSA-N 400.269 4.513 0 50 HJAA CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2cccc(Cl)c2Cl)cc1 1118087 FLHOTSGWRQAWRT-UHFFFAOYSA-N 410.326 4.715 0 50 HJAA O=C(CCc1nnc(NC(=O)c2ccc(Cl)c(Cl)c2)s1)c1ccccc1 1153413 IGKLMNQDWIPPTD-UHFFFAOYSA-N 406.294 4.913 0 50 HJAA CCC(=O)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@H]1c1ccc(Br)cc1 1189181 NFJOKOXIFQRDMH-LAUBAEHRSA-N 413.315 4.718 0 50 HJAA O=C(O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1 4119340 ISKWQHYKQGPESR-UHFFFAOYSA-N 405.020 4.799 0 50 HJAA CC(C)CN1CCC([C@H](Cc2ccccc2F)N(C)C(=O)c2cccs2)CC1 12132074 UBKSAMJHSYYKPM-NRFANRHFSA-N 402.579 4.939 0 50 HJAA CSc1ncccc1C(=O)N[C@@H]1CC(C)(C)Cc2c1cnn2-c1ccccc1C 14967587 WLDWULCEHIHHCO-GOSISDBHSA-N 406.555 4.741 0 50 HJAA Cc1cc(=O)c(C(=O)N(C)C)c2n1-c1ccc(Cl)cc1S[C@@H](c1ccccc1)C2 14992908 PYBJCYQIJMUUKL-HXUWFJFHSA-N 424.953 4.891 0 50 HJAA Cc1ccccc1Cn1nc(C)c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C 17089007 GVSWVTNJCQFNKB-UHFFFAOYSA-N 411.571 4.955 0 50 HJAA CCC[C@@H](NC(=O)CCc1nnc(Cc2c[nH]c3ccccc23)o1)c1ccccc1 19334779 KMWZEBNMZYMGFI-HXUWFJFHSA-N 402.498 4.732 0 50 HJAA CCOc1ccccc1-c1nc(CN2CCN(c3ccc(C(C)=O)cc3)CC2)c(C)o1 19739976 VKLCYIQQGCYZCK-UHFFFAOYSA-N 419.525 4.574 0 50 HJAA C[C@H](NCc1ccc(N2CCCS2(=O)=O)cc1)c1ccccc1SC(C)(C)C 225411957 YSTZZCYYHFEQGC-KRWDZBQOSA-N 418.628 4.968 0 50 HJAA COC(=O)c1ccc2nc(CSc3ncc(C(F)(F)F)cc3Cl)oc2c1 263639652 CBWHEEVKHAWTRU-UHFFFAOYSA-N 402.781 4.974 0 50 HJAA C[C@@H](C(=O)Nc1ccc(-c2ccccc2F)nn1)c1cccc(Br)c1 1440012900 MVPRMQRKJPJSKP-GFCCVEGCSA-N 400.251 4.787 0 50 HJAA Cn1c2ccccc2c2cc(S(=O)(=O)NC(=O)c3ccc4ccccc4c3)ccc21 1875345257 XVHOFZPYKDURLG-UHFFFAOYSA-N 414.486 4.603 0 50 HJAA CC1(C)C[C@H]2C[C@@](C)(CN2C[C@@H](O)COc2ccc(C(=O)c3ccccc3)cc2)C1 1875390370 TYDNJEMKVWACPU-VVZHRXSXSA-N 407.554 4.558 0 50 HJAA COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(OC)c1OC 1173338 COMYUNFNBYEIHH-YVLHZVERSA-N 419.886 4.602 0 50 HJAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1nc(-c2ccc(C(F)(F)F)cc2)no1 4721681 KNLADMRLABBKBC-UHFFFAOYSA-N 405.420 4.702 0 50 HJAA CCOC(=O)c1sc(NC(=O)CCCOc2ccc(Cl)cc2Cl)nc1C 9109295 ZPOMOANFWKWJLR-UHFFFAOYSA-N 417.314 4.733 0 50 HJAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)C2CCCCC2)C3)s1 11872210 RRWJFQGKPYRMHU-KRWDZBQOSA-N 401.503 4.757 0 50 HJAA COc1ccc(Cl)cc1CN1CCN(C(=O)Nc2ccc(C)cc2Cl)CC1 13324492 AWTWAELSPLJQEA-UHFFFAOYSA-N 408.329 4.660 0 50 HJAA COc1ccc(Cl)cc1NC(=O)Nc1c(C)nn(Cc2ccccc2F)c1C 13331255 AEENMXKBBYXIJB-UHFFFAOYSA-N 402.857 4.993 0 50 HJAA Cc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(Cl)cc4)nc3c2)cc1 13893047 XZUDZNIWDCCEBC-UHFFFAOYSA-N 421.913 4.509 0 50 HJAA C[C@H](Cc1cc(C(=O)N(C)Cc2cc(-c3ccccc3)on2)on1)c1ccccc1 14887786 RQOSZQJZUNSKHZ-QGZVFWFLSA-N 401.466 4.948 0 50 HJAA O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)c1ccc(Br)cc1 18180304 VNBRVQLKQIYSSW-UHFFFAOYSA-N 408.708 4.863 0 50 HJAA O=C(COc1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19792303 IDRFFYLDLNMDPM-UHFFFAOYSA-N 420.940 4.653 0 50 HJAA CC[C@@H](NC(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)c1ccc(C)cc1 245237533 MMLOCJHQBNKCNH-YADHBBJMSA-N 408.542 4.561 0 50 HJAA O=C(c1ccccc1OC(F)F)N1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@H]21 1506418910 WQDVQLXZWPRLKT-YCRNBWNJSA-N 401.453 4.581 0 50 HJAA C[C@H]1C[C@@H](c2ccsc2)CN1C(=O)c1c[nH]cc1-c1cnn(-c2ccccc2)c1 1875260203 RHQLUEOBBGWTMG-FUHWJXTLSA-N 402.523 4.947 0 50 HJAA C[C@H](C(=O)N[C@@H](C(=O)O)c1ccc(Br)cc1)[C@H](C)c1ccccc1Cl 2325876470 WLXGBBYTHZONCY-NVGCLXPQSA-N 424.722 4.784 0 50 HJAA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccs4)ccc3o2)cc1 1172936 YFBZNWSZSFDPFG-UHFFFAOYSA-N 409.492 4.692 0 50 HJAA Cc1c(NC(=O)[C@@H](C)Oc2ccccc2)cccc1NC(=O)[C@@H](C)Oc1ccccc1 1192152 KDYKUYUCADSQIL-RTBURBONSA-N 418.493 4.807 0 50 HJAA Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c1 4241905 MXBSNHLSKRVUBF-XMMPIXPASA-N 415.489 4.838 0 50 HJAA O=c1c2ccccc2nc(/C=C/c2cccnc2)n1-c1ccc(Br)cc1 4331899 RIQNNPJSMWQXPW-KPKJPENVSA-N 404.267 4.714 0 50 HJAA CCOC(=O)c1[nH]c2c(c1-c1ccccc1)C(=O)C[C@H](c1ccc(OC)c(OC)c1)C2 4488751 AJFINBIBIHGQFB-QGZVFWFLSA-N 419.477 4.788 0 50 HJAA C[C@](Cc1ccccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 44460270 VNYGHKCAXQKZEQ-RUZDIDTESA-N 419.452 4.750 0 50 HJAA C[S@](=O)Cc1cc(NC(=O)[C@@H]2C[C@H]2c2c(F)cccc2Cl)ccc1Cl 252527753 DGISDWAOSGVDAQ-DSGZJRDPSA-N 400.302 4.753 0 50 HJAA COC(=O)c1ccc(CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)cc1F 464908968 DBIJESGTIBFZLF-UHFFFAOYSA-N 422.485 4.979 0 50 HJAA COc1ccccc1Oc1ccc(NC(=O)c2cc(-n3cccn3)ccc2Cl)cn1 952966957 XWRQDQMXGYZYJW-UHFFFAOYSA-N 420.856 4.974 0 50 HJAA C[C@@H](CC(=O)N[C@H](C(=O)N1CCCC1)c1ccccc1)c1ccc(C(F)(F)F)cc1 1875255571 FTYYLRYXZWFMPZ-KKSFZXQISA-N 418.459 4.679 0 50 HJAA O=C(CCc1ccc(-c2ccccc2F)o1)Nc1cccc(OCCn2ccnc2)c1 2325707870 SPPZEBCUJWSXGI-UHFFFAOYSA-N 419.456 4.933 0 50 HJAA CC[C@H](NC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1)[C@@H](O)c1ccccc1F 2325747320 QKKFMCVGYYLFJE-JIOHCQRESA-N 424.447 4.794 0 50 HJAA C[C@@H](C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1)N1C(=O)c2ccccc2C1=O 991742 CFLCDXYXQJGJEO-AWEZNQCLSA-N 420.852 4.756 0 50 HJAA CCc1ccccc1NC(=O)c1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1 1125988 KTYYNPPBQBUZFG-UHFFFAOYSA-N 422.550 4.776 0 50 HJAA O=c1c(Oc2cnn(-c3ccccc3)c2)c(C(F)(F)F)oc2c3c(ccc12)OCO3 1144609 UHSWPQWVPHPHKA-UHFFFAOYSA-N 416.311 4.519 0 50 HJAA COc1ccc(C[C@@H](C)CC(=O)Nc2ccc(I)cc2)cc1 1159091 PJDVVUIOLTVRCX-CYBMUJFWSA-N 409.267 4.507 0 50 HJAA CCC(=O)N1N=C2c3ccc(OC)cc3CC[C@@H]2[C@@H]1c1ccc(Br)cc1 1189168 VDJMXNSHMOACDS-RXVVDRJESA-N 413.315 4.718 0 50 HJAA CCCCOc1ccc(C(=O)N/C(=C\c2ccc(OC)cc2)C(=O)OCCC)cc1 4755595 LHYDXHCFNPHXTR-XLNRJJMWSA-N 411.498 4.598 0 50 HJAA Cc1ccc(Cl)cc1NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1 4757016 DVZIUWZIWGXHAZ-UHFFFAOYSA-N 400.887 4.702 0 50 HJAA COc1cc(C)c(CN2CCC(CCC(=O)N(C)Cc3ccccc3)CC2)cc1C 11933598 ZOQHHQNIGNGZFT-UHFFFAOYSA-N 408.586 4.963 0 50 HJAA C[C@](O)(COc1ccccc1)c1ccc2c(c1)CN(CCCC(F)(F)F)CCO2 11963718 ZHHMYVGFXUHPPK-NRFANRHFSA-N 409.448 4.510 0 50 HJAA CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1 12507495 DCLHRRNJOZJGKD-UHFFFAOYSA-N 417.933 4.660 0 50 HJAA Cc1ccc(C(=O)Nc2ccc(Nc3ccc(-n4nc(C)c(C)c4C)nn3)cc2)cc1 13009733 WXAJGRYLNQTNLV-UHFFFAOYSA-N 412.497 4.892 0 50 HJAA CNC(=O)c1c2n(c(C)cc1=O)-c1ccc(Cl)cc1S[C@@H](c1cccs1)C2 15006337 RHBFXRAEVSGSSC-GOSISDBHSA-N 416.955 4.610 0 50 HJAA Cc1ccc(Cl)cc1N1CCN(C(=O)Nc2ccc(Br)cc2)CC1 17088097 PMCYXEMRIQURPI-UHFFFAOYSA-N 408.727 4.765 0 50 HJAA COC(=O)c1ccc(CN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)cc1 55225963 OLRYPHVQWUVBMD-UHFFFAOYSA-N 421.585 4.525 0 50 HJAA COC1CCN(Cc2cc3cc4c(cc3nc2-c2ccc(Cl)cc2)OCO4)CC1 72424013 GUMWKKAEOAVVLA-UHFFFAOYSA-N 410.901 4.895 0 50 HJAA C[C@@H]1CN(C(=O)Nc2cccc(-c3ncc4n3CCCC4)c2)C[C@@H](c2ccccc2)O1 225679651 VAADSPYFCUMQFI-JPYJTQIMSA-N 416.525 4.880 0 50 HJAA COc1cc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccccc5)coc4c32)ccc1O 253409231 LOEYOYHSBVAUQU-KRWDZBQOSA-N 414.413 4.615 0 50 HJAA biogenic Cc1ccc([C@@H]2Cn3nc(C(=O)Nc4ccc(C(F)(F)F)cc4)cc3CO2)cc1 263615597 DDFCDLSFTPIFTB-IBGZPJMESA-N 401.388 4.734 0 50 HJAA O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CC[C@@H](c4cccc(F)c4)C3)ccc21 729447398 ZFMSOLYTKHXIRZ-YKSBVNFPSA-N 415.464 4.910 0 50 HJAA O=C(N[C@@H]1CC2(CCC2)Oc2ccccc21)N1CCC[C@H]1C[C@@H](O)c1ccccc1 757823508 FYPAMEXOQHTKAD-KSEOMHKRSA-N 406.526 4.731 0 50 HJAA O[C@@]1(c2ccc(F)cc2)CCN([C@H](c2ccccc2)c2nc(-c3ccccc3)no2)C1 777739661 XRNBUVBQKLIWAJ-RDGATRHJSA-N 415.468 4.559 0 50 HJAA O=C(CSc1nnc(-c2cccnc2)n1C1CCCCC1)Nc1ccc(F)cc1 986262 MMHOKKJKDMWOFX-UHFFFAOYSA-N 411.506 4.715 0 50 HJAA Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)cc1C 1068679 IBFXDKWKYSXWDX-UHFFFAOYSA-N 419.550 4.580 0 50 HJAA Cc1ccc(OCC(=O)Nc2ccc(I)cc2Cl)cc1C 1218583 BQMRACXTJFJARI-UHFFFAOYSA-N 415.658 4.579 0 50 HJAA Cc1c(C(=O)OC[C@H]2CCCO2)[nH]c2c1C(=O)C[C@@H](c1ccc(C(C)(C)C)cc1)C2 2469514 QZDSLJLBKUSOLW-PKOBYXMFSA-N 409.526 4.869 0 50 HJAA COc1cccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 2585868 SOJXDPVBOJLSIA-QHCPKHFHSA-N 417.461 4.750 0 50 HJAA O=c1cc(CSc2ccccn2)n(CCc2ccccc2)c2nc3ccccc3n12 9264714 YVCMQMUNOFLVHJ-UHFFFAOYSA-N 412.518 4.579 0 50 HJAA Cc1ccccc1-c1cn[nH]c1[C@H]1CCCN(C(=O)c2cnn(-c3ccccc3)c2)C1 12150887 KSOAPYBACRNYQR-IBGZPJMESA-N 411.509 4.591 0 50 HJAA O=C1CC[C@H](CCNCc2ccc(F)cc2)N1Cc1nc(-c2ccccc2)cs1 12165795 RYKOQNRBOGGAFL-HXUWFJFHSA-N 409.530 4.620 0 50 HJAA CSc1ccc(C(=O)NC[C@H]2Cc3cc(Cl)cc(-c4ccncc4)c3O2)cc1 14885316 NCVZPEQSQDGLCB-GOSISDBHSA-N 410.926 4.857 0 50 HJAA Cc1nn(C)cc1CN1CCC[C@H](c2[nH]ncc2-c2cccc(C(F)(F)F)c2)C1 15004889 AKLZWRKTNHVHNE-INIZCTEOSA-N 403.452 4.517 0 50 HJAA O=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)Nc1ccccc1-c1ccccc1 18115897 UUEFBRRNLGQHJU-UHFFFAOYSA-N 413.502 4.835 0 50 HJAA COc1ccc(-c2nc3cc(C)ccc3cc2CN(C)Cc2ccon2)cc1OC 72481042 OIZPLVLHTBXEPA-UHFFFAOYSA-N 403.482 4.847 0 50 HJAA CCOc1ccccc1N1C(=O)[C@@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C1=O 239432871 WSQCTQFTERXMRY-CNXCYTMISA-N 423.512 5.328 0 50 HJAA CN(Cc1nc2ccc(Cl)cc2[nH]1)C(=O)[C@@H](c1ccc(F)cc1)N1CCCCC1 1506426776 PYZYZGZTKGCTOY-OAQYLSRUSA-N 414.912 4.541 0 50 HJAA CCC(=O)N1C[C@@H]2CN(Cc3ccc(F)cc3Cl)C[C@]2(CCc2ccccc2)C1 1772817121 IJSUOCYMLNAWRV-GBXCKJPGSA-N 414.952 4.782 0 50 HJAA CCOC(=O)c1cc(C(F)(F)F)cc2c1cnn2-c1ccc(Br)cc1 1875337148 OMEZRFKKVPHTRT-UHFFFAOYSA-N 413.193 4.984 0 50 HJAA O=C(Nc1cccc(-c2nc(-c3cc4cc(Cl)ccc4[nH]3)no2)c1)[C@@H]1CCCO1 2325776642 FPBVJIIWEWMOQU-SFHVURJKSA-N 408.845 4.656 0 50 HJAA CCOc1ccccc1OCC(=O)Oc1ccc(C(=O)Nc2ccc(C)cc2)cc1 957960 RJRPLKJEDGDZMN-UHFFFAOYSA-N 405.450 4.630 0 50 HJAA Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2NCc2cccnc2)cc1 1052929 PRGFTBVAQIWADY-UHFFFAOYSA-N 411.508 4.551 0 50 HJAA CCOc1ccc(-n2c(SCC(=O)c3ccccc3)nnc2-c2cccnc2)cc1 1476617 BDUJPNXUWRIWHD-UHFFFAOYSA-N 416.506 4.703 0 50 HJAA COc1ccc(OC)c(CCNC(=O)c2cc3c(s2)-c2c(C)cccc2OC3)c1 5050037 JPOHFYIIMKCBJT-UHFFFAOYSA-N 409.507 4.606 0 50 HJAA aggregator CC(=O)c1cc(C(=O)c2c(F)c(F)c(F)c(F)c2F)n2cnc3ccccc3c12 5613424 ODGKJWDHBFGFHM-UHFFFAOYSA-N 404.294 4.617 0 50 HJAA COCCc1nc2ccc(C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C(C)C)cc2o1 11873667 BDENZZSKHMMAME-XMMPIXPASA-N 417.509 4.894 0 50 HJAA COc1cc(NC(=O)CC[C@@H]2CCCN(C(=O)CC3=CCCCC3)C2)cc(OC)c1 12464641 OUSVNPABKACART-IBGZPJMESA-N 414.546 4.552 0 50 HJAA COCc1ccc(CN2CCC[C@@H](CCC(=O)Nc3cc(Cl)ccc3OC)C2)o1 15072172 FHXWXKXTXSXOJB-INIZCTEOSA-N 420.937 4.719 0 50 HJAA COCc1nn2c(ncc3c(=O)n(C4CCCCCC4)ccc32)c1-c1ccc(F)cc1 40397126 XQIBEUBEATUWQZ-UHFFFAOYSA-N 420.488 4.892 0 50 HJAA CN(C(=O)Nc1cccc([S@@](C)=O)c1)[C@@H](c1ccncc1)c1ccc(Cl)cc1 483609350 YASMTNLCWCRLAJ-PIIWDFAUSA-N 413.930 4.726 0 50 HJAA Cc1ccc(C2=CCN(C(=O)c3ccc4c(c3)C[C@H](c3ccccc3)OC4=O)CC2)cn1 777770059 CDASWRAGMNUJNL-RUZDIDTESA-N 424.500 4.774 0 50 HJAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C)[C@H](c3cccc4cccnc34)C2=C1O 888090812 WDIYOKQZCKPEAU-NRFANRHFSA-N 408.461 4.576 0 50 HJAA Cc1ccc(-n2nc(C(=O)N3C[C@H]4CCCCC[C@@H]43)c3ccccc3c2=O)cc1Cl 2325747195 LQHDKZNSSAOXAE-IERDGZPVSA-N 421.928 4.752 0 50 HJAA CCOC(=O)COc1c(Br)cc(-c2nc3ccccc3s2)cc1OC 1062260 NKSGCCXNIKPENW-UHFFFAOYSA-N 422.300 4.676 0 50 HJAA Cc1cccc(NS(=O)(=O)c2cc(C(=O)NC3CCCCCC3)ccc2C)c1 1079069 XGFDSOOCSSFUJQ-UHFFFAOYSA-N 400.544 4.557 0 50 HJAA CCOc1ccc(Br)cc1/C=C1/NC(=O)N(c2cccc(Cl)c2)C1=O 1130573 OZOSEZOEGVOCOV-OQLLNIDSSA-N 421.678 4.599 0 50 HJAA O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1cccc(C(F)(F)F)c1 1431554 KBGPROLLGVCQKC-UHFFFAOYSA-N 412.411 4.930 0 50 HJAA CCCOC(=O)c1c(NC(=O)c2ccc(Br)o2)sc2c1CCCC2 2092885 OIQLPOXWONRZQI-UHFFFAOYSA-N 412.305 4.802 0 50 HJAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cccs1 2972786 XOAMGUWCYUUXQU-UHFFFAOYSA-N 411.533 4.857 0 50 HJAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Cl)c3)C2=O)cc1C 4603594 FBOBYGQNGIMIOH-LICLKQGHSA-N 400.887 4.632 0 50 HJAA Cc1cccnc1-c1ccc2c(c1)C[C@H](CNC(=O)Cc1c(F)cccc1Cl)O2 12157781 XSVKGXYHCDNYAG-QGZVFWFLSA-N 410.876 4.512 0 50 HJAA Cc1ccc(OCc2cc(C(=O)N3CCC[C@H]3c3nc4ccccc4s3)no2)cn1 12319126 XCGHPOWXGYQTET-IBGZPJMESA-N 420.494 4.544 0 50 HJAA CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@H](CNC(=O)Cc2ccsc2)C3)c1 14882147 MLKKUSBXMDAQTA-IBGZPJMESA-N 423.509 4.728 0 50 HJAA COc1ccc(CN[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)c(OC)c1 15074636 PAIYPYVXAQBAOJ-OAQYLSRUSA-N 409.505 4.832 0 50 HJAA CCc1sc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c(C(=O)OC)c1-c1ccccc1 17090325 KCKYVNCGERSSQD-GJZGRUSLSA-N 415.511 4.594 0 50 HJAA C[C@H](OC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 248381251 SOKJOAKLMZJTCX-ZPFYTHJMSA-N 408.542 4.533 0 50 HJAA CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257347979 AELZDZIWKOZSSW-OYDOHIRMSA-N 418.574 4.709 0 50 HJAA O=C(N[C@H]1CCOc2ccc(F)cc21)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 731587428 TXWRWZKMDWLPJI-GMAHTHKFSA-N 417.436 4.534 0 50 HJAA O=C(c1ccc(N2CCCC2)c(Cl)c1)N1CCC([C@H](O)c2cccs2)CC1 1506419388 ZSMLHXKGBYTTKL-FQEVSTJZSA-N 404.963 4.588 0 50 HJAA O=C(Oc1ccc2oc3ccccc3c2c1)[C@@H]1CCCCN1C(=O)c1cccnc1 1875253701 YPUXZUILORZGSP-FQEVSTJZSA-N 400.434 4.581 0 50 HJAA COc1cccc(OCc2ccc(C(=O)Nc3ccc(N(C)C(C)=O)cc3)cc2)c1 2759861 YGLDTWBGNTYKHG-UHFFFAOYSA-N 404.466 4.509 0 50 HJAA COc1ccc(C(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1OC 2960498 CFWPACDLJNWTRW-UHFFFAOYSA-N 400.327 4.674 0 50 HJAA COc1ccc(C(=O)[C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccco4)=NN32)cc1 5670418 ITRRDDIVDBXDFN-PGRDOPGGSA-N 408.841 4.694 0 50 HJAA Cc1nn(C)c(C)c1[C@H](C)NC(=O)c1csc2nc(-c3ccc(Cl)cc3)cn12 11663364 CCUUGVHRUAONLZ-NSHDSACASA-N 413.934 4.558 0 50 HJAA CSc1ccc(-c2nc(CN3CCC(OCc4cccnc4)CC3)c(C)o2)cc1 11667495 JSJCSUXCGQIRDE-UHFFFAOYSA-N 409.555 4.948 0 50 HJAA CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)C2CCCCC2)C3)s1 11872212 RRWJFQGKPYRMHU-QGZVFWFLSA-N 401.503 4.757 0 50 HJAA CC(=O)c1ccccc1-c1ccc2c(c1)C[C@H](CNC(=O)CSc1ccccc1)O2 12036595 AGRVIKHFZCXPBQ-HXUWFJFHSA-N 417.530 4.768 0 50 HJAA CCOC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)Nc2cccc(SC)c2)C1 12386335 CGEDWYPQOBJNGZ-QHCPKHFHSA-N 412.555 4.828 0 50 HJAA Cc1cccc(NC(=O)CCC2CCN(C(=O)c3ccc4ncccc4c3)CC2)c1 12448466 PUUOQUOZMPCRIF-UHFFFAOYSA-N 401.510 4.814 0 50 HJAA COc1cccc(C(=O)N2CC[C@@H]3[C@H](CCCN3CC[C@H](C)c3ccccc3)C2)c1 14959048 KMNXLVGJBOAVEA-QUURXOELSA-N 406.570 4.816 0 50 HJAA Fc1ccc(COc2ccc(C(=S)N3CCN(Cc4ccccc4)CC3)cc2)cc1 20407070 UWQRIZJMZKWUEI-UHFFFAOYSA-N 420.553 4.898 0 50 HJAA COC(=O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@]12C 257348388 FFNJULBVNGBVGK-FIFRAIOYSA-N 418.574 4.565 0 50 HJAA Cc1ccc(C(=O)N2CCC(NC3CCN(c4cccc(Cl)c4)CC3)CC2)cc1 952980440 HCAUOISUAVWNLY-UHFFFAOYSA-N 411.977 4.512 0 50 HJAA COCc1cc(C)nc2sc3c(=O)nc(-c4ccc(C(F)(F)F)cc4)[nH]c3c12 1848444133 OFXKHGYYCXMFDK-UHFFFAOYSA-N 405.401 4.673 0 50 HJAA CCCOc1ccc2c(c1)C[C@H](C)N(C(=O)c1cc(NC(N)=O)ccc1Cl)[C@H]2C 1875362677 OVRULYIXAMHIKG-KBPBESRZSA-N 415.921 4.767 0 50 HJAA CCn1c(SCC(=O)c2ccc(Cl)cc2)nc2sc3c(c2c1=O)CCC3 870827 VCFUQXJBIOJXMV-UHFFFAOYSA-N 404.944 4.595 0 50 HJAA Cc1ccc(C)c(OCC(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)c1C 951223 CFIYWWIJNHVMCJ-UHFFFAOYSA-N 401.919 4.725 0 50 HJAA CC(C)CN(CC(C)C)C(=O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)O 4952112 WEHGXEFRQQZVBQ-MXXWWZHRSA-N 405.538 4.735 0 50 HJAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3c(F)cccc3Cl)C2=O)cc1C 6858774 KKBLSBDELRLZRI-RQZCQDPDSA-N 418.877 4.771 0 50 HJAA O=C(N[C@@H](c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)OCc1ccccc1 14008017 QZAUJXSQDZWJSB-HXUWFJFHSA-N 415.898 4.739 0 50 HJAA in-vitro CCc1ccc([C@H](CNC(=O)c2cc(-c3ccccc3)on2)N2CCCCC2)cc1 32622343 HDWVIOOZUONRTC-QHCPKHFHSA-N 403.526 4.861 0 50 HJAA Ic1ccc(Nc2ccc(I)cc2)cc1 37594112 SJLIWXXAQHNDHM-UHFFFAOYSA-N 421.019 4.639 0 50 HJAA in-vitro CC(C)=C1[C@H]2CC[C@H]1[C@H](C(=O)Nc1nc(-c3ccc(F)cc3)cs1)[C@H]2C(=O)O 101704762 IVSADFKIURGWBT-KNCCTNLNSA-N 400.475 4.581 0 50 HJAA CCCC[Sn](CCCC)(CCCC)c1cnc(OCC)nc1 169745209 KNCOSDYXPAQHNJ-UHFFFAOYSA-N 413.194 4.931 0 50 HJAA O=C(N[C@H](C(=O)O)c1c(F)cccc1F)OCC1c2ccccc2-c2ccccc21 226772572 DBMFFZYWHYFRLO-NRFANRHFSA-N 409.388 4.629 0 50 HJAA COc1ccccc1[C@@H]1C[C@@H]1C(=O)N(C1CC1)[C@@H](C)c1ccc2c(c1)OCCCO2 229408624 YJIBVAVZLRYIHI-NDXORKPFSA-N 407.510 4.712 0 50 HJAA Oc1nc(CN2CC[C@@H]3CCCC[C@H]3C2)nc2scc(-c3ccccc3Cl)c12 239296766 DGNAVYCUSZQRHE-GJZGRUSLSA-N 413.974 5.729 0 50 HJAA COC[C@H](C)N(Cc1cccc(OC)c1OC)Cc1[nH]c2ccc(F)cc2c1C 824339246 XMPXBQUUXYRWFP-HNNXBMFYSA-N 400.494 4.670 0 50 HJAA O=C(c1cccnc1)N1CCC(N[C@@H]2CC3(CCCCC3)Oc3ccccc32)CC1 1506431441 KLOCIDQNAAGYEA-JOCHJYFZSA-N 405.542 4.503 0 50 HJAA C[C@H]1CCCCC[C@@H]1NC(=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 1875261026 KWOAYFDJFHJAST-LPHOPBHVSA-N 414.575 4.737 0 50 HJAA Cc1cc(Cl)ccc1C(=O)N[C@]1(C)CCCN(C(=O)c2ccoc2C2CC2)C1 1875354965 WBHUPCXUMYQUEQ-JOCHJYFZSA-N 400.906 4.544 0 50 HJAA CC[C@@H](NC(=O)CCc1cncc2ccccc12)[C@H](O)c1c(F)cccc1Cl 2325737216 BETKOWVXWBRENG-KNQAVFIVSA-N 400.881 4.588 0 50 HJAA COc1ccc(C(=O)Nc2cc(Cl)c(NC(=O)c3ccccc3)cc2OC)cc1 671170 FSVWEVSFXRUHEQ-UHFFFAOYSA-N 410.857 4.862 0 50 HJAA CCc1ccc(N2C[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)cc1 1128826 JSBCQQXNBNKXTF-ZDUSSCGKSA-N 410.823 4.913 0 50 HJAA CC[C@@H]1SC2=NC(C)=C(C(=O)OCc3ccccc3)[C@H](c3ccccc3F)N2C1=O 1132454 XBMXTYDPOLVLJX-ICSRJNTNSA-N 424.497 4.608 0 50 HJAA COc1ccc(-c2c(C)s/c(=N\c3ccc(OC(F)F)cc3)n2CCCO)cc1 2684322 BUFOVXQZXYYUNR-FLFQWRMESA-N 420.481 4.750 0 50 HJAA Cc1nn(C)cc1CN(C)C(=O)c1cc(-c2ccccn2)nc2c(C)c(Cl)ccc12 6921198 FJOISFWONFQJGK-UHFFFAOYSA-N 419.916 4.573 0 50 HJAA COc1ccccc1CCC(=O)N1CCC[C@@H](C(=O)c2cccc(C(F)(F)F)c2)C1 11758953 MXUIWTFMLDUWHN-GOSISDBHSA-N 419.443 4.768 0 50 HJAA Cc1cc2c(c(-c3nc4ccccc4s3)c1)O[C@H](CNC(=O)c1occc1C)C2 12079498 ZEGPSLZXTAJZAC-INIZCTEOSA-N 404.491 4.907 0 50 HJAA O=c1c(-c2cccc(Cl)c2)cc2c(n1CC1CC1)CCN(Cc1ccc(O)cc1)C2 14537190 NGMOIKUUYRQHGT-UHFFFAOYSA-N 420.940 4.843 0 50 HJAA CC[C@H](C)C(=O)C(=O)N(CC1CCN(CCc2ccccc2C)CC1)C1CCCC1 15073215 VBFOINFTPICMSR-FQEVSTJZSA-N 412.618 4.636 0 50 HJAA CC(=O)NC1CCN(Cc2nc(-c3cccc(Oc4ccccc4)c3)oc2C)CC1 71763422 VOBOHKTZOAUTPB-UHFFFAOYSA-N 405.498 4.543 0 50 HJAA CCOc1ccc(-c2nc(CC(=O)N3CC[C@@H](C)c4cccc(O)c43)cs2)cc1 170597402 NHFILTFPHSGPNA-OAHLLOKOSA-N 408.523 4.997 0 50 HJAA Cc1ccnc(Oc2ccc(-c3nc(-c4ccc(-c5n[nH]c(C)n5)cc4)no3)cc2)c1 2325878360 MIOKFTKZQCQPDN-UHFFFAOYSA-N 410.437 4.993 0 50 HJAA CCOC(=O)c1c(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2c1CCC2 1194615 HOHGYZDPHFKKSI-UHFFFAOYSA-N 419.502 4.897 0 50 HJAA CN(C)c1ccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)cc1 2329754 HLZSPIKNSTZRMX-UHFFFAOYSA-N 407.424 4.652 0 50 HJAA CCn1nc(C)c(CNc2nc(C)c(-c3ccn(-c4ccccc4F)n3)s2)c1C 11977355 ZVCNJMNJHYVLLU-UHFFFAOYSA-N 410.522 4.889 0 50 HJAA CC[C@H]1CCCCN1C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C 12166338 UGBAFSYIAOJSPZ-FQEVSTJZSA-N 415.541 4.531 0 50 HJAA COc1ccccc1-c1cn2c(C(=O)N3CCCC[C@H]3c3ccccn3)csc2n1 12317216 SWZRLMMHCMWOKR-IBGZPJMESA-N 418.522 4.834 0 50 HJAA O=C(NC[C@H]1CCCN(C(=O)CCC(F)(F)F)C1)c1ccc(-c2ccccc2)cc1 12587891 UAFRXQYAKNQXNY-QGZVFWFLSA-N 418.459 4.665 0 50 HJAA CC[C@](C)(NCCc1c(C)[nH]c2ccccc12)c1nnnn1-c1c(C)cccc1C 20478195 IPQDBHFUGDITPJ-DEOSSOPVSA-N 402.546 4.526 0 50 HJAA in-vitro CCCCNC(=O)N1CCc2c([nH]c3ccc(OC)cc23)[C@@H]1c1cccc(OC)c1 20606179 KZDFAIGIADUUJU-QHCPKHFHSA-N 407.514 4.642 0 50 HJAA COCCN(Cc1cc2cc(C)ccc2nc1N1CCCC1)C(=O)c1cccc(F)c1 39489817 HAOYKXGZWVXWQC-UHFFFAOYSA-N 421.516 4.571 0 50 HJAA O=C(Oc1ccccc1N1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1ccc(Cl)cc1Cl 101320581 SHWITYWDEVEQAD-ZIAGYGMSSA-N 418.276 4.892 0 50 HJAA CN1c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C(=O)N2CCCCC[C@@H]21 169766109 XIRQDXXLASMUTL-LJQANCHMSA-N 417.431 4.750 0 50 HJAA O=C(c1c[nH]nc1-c1ccc(Cl)cc1)N1CCC(C(F)(F)F)(C(F)(F)F)C1 170629968 UVLFGHADLFDCEY-UHFFFAOYSA-N 411.733 4.687 0 50 HJAA Oc1nc(CN2CC[C@H]3CCCC[C@H]3C2)nc2scc(-c3ccccc3Cl)c12 239296765 DGNAVYCUSZQRHE-CABCVRRESA-N 413.974 5.729 0 50 HJAA CCOC(=O)c1ccc(NC(=O)[C@@H](Sc2nc(C)cc(C)n2)c2ccccc2)cc1 334163423 RMWVQBQRXGFKTG-FQEVSTJZSA-N 421.522 4.742 0 50 HJAA O=C(N[C@H](CC1CC1)c1cc(F)cc(Br)c1)c1cc(O)nc(C2CC2)c1 428246759 IDYZYOHLAYTSJT-QGZVFWFLSA-N 419.294 4.837 0 50 HJAA O=C(NCc1ccc(-c2ccc3c(c2)CCCO3)cc1)c1cc2ccccc2c(O)n1 499444667 SMVDLROSKJZESL-UHFFFAOYSA-N 410.473 4.862 0 50 HJAA Cc1ccc2c(c1)N(C(=O)c1ccc3c(c1)C[C@@H](c1ccccc1)OC3=O)C[C@H](C)O2 747894773 PSOOYPDEAKEWSA-XDHUDOTRSA-N 413.473 4.877 0 50 HJAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)NCC3(c4ccccn4)CCC3)c2c1 804698315 XXJDNTWXBXVRAD-UHFFFAOYSA-N 408.505 4.852 0 50 HJAA COc1cccc(-c2cc(C(=O)Nc3ccc4[nH]c(-c5cccs5)nc4c3)n[nH]2)c1 1875352369 DAPDZISUDWXUHE-UHFFFAOYSA-N 415.478 4.942 0 50 HJAA CCNC(=O)c1c(NC(=O)COc2cccc3ccccc23)sc2c1CCCC2 731940 PDRXRFKWQKFNNY-UHFFFAOYSA-N 408.523 4.547 0 50 HJAA COc1ccc(NC(=O)/C=C/c2ccc(OCc3ccccc3)c(OC)c2)c(OC)c1 951266 ACSKYZIXPKOFCV-GXDHUFHOSA-N 419.477 4.943 0 50 HJAA COC(=O)c1ccc(COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)o1 1150980 SZQDWAPSJNTLLR-UHFFFAOYSA-N 418.445 4.959 0 50 HJAA biogenic COc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)cc2)c1 1171136 MFWYTDBUQMUESP-UHFFFAOYSA-N 403.463 4.630 0 50 HJAA CCCCNC(=O)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 2305866 IZDBQPAKIKRRCQ-OLZOCXBDSA-N 400.832 4.727 0 50 HJAA C[C@@]1(C(=O)NC(c2ccccc2)c2ccccc2)CC1(Br)Br 2755300 LJBLMRZTIJCXFB-KRWDZBQOSA-N 423.148 4.788 0 50 HJAA COc1ccc(C(=O)NC(=S)Nc2nc(-c3ccccc3)cs2)cc1Cl 2978498 WBAAAMIAAQHOKL-UHFFFAOYSA-N 403.916 4.599 0 50 HJAA CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)NC1=S 4845983 YOVCZANQZWGWCY-YVLHZVERSA-N 407.322 4.650 0 50 HJAA CCCCSc1nnc2c(n1)O[C@H](c1cccc(C)n1)N(C(C)=O)c1ccccc1-2 5102439 LXQOCQRNDBICML-OAQYLSRUSA-N 421.526 4.578 0 50 HJAA O=C(Nc1cccc(-c2ccc(F)cc2)c1)[C@H]1CCCN(C(=O)CC(F)(F)F)C1 11662005 BOZXMDLBXLEZFH-INIZCTEOSA-N 408.395 4.622 0 50 HJAA CN(C[C@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1cccc(F)c1 11999698 ZMGPFTYJCVHBQL-GOSISDBHSA-N 422.466 4.871 0 50 HJAA CN(Cc1ccc(F)cc1)C(=O)c1cccc(OC2CCN(CC(C)(C)C)CC2)c1 12057402 KXFBLNBFGVGYAV-UHFFFAOYSA-N 412.549 4.987 0 50 HJAA ON1C(c2ccccc2I)=NNc2cc(Cl)c(Cl)cc21 25761168 VLABYCDMELASOB-UHFFFAOYSA-N 420.037 4.581 0 50 HJAA Cc1cc(Br)c(I)c(Br)c1Cl 63339630 FNSVOTCRPSZXDG-UHFFFAOYSA-N 410.274 4.778 0 50 HJAA O=C(CCc1ccco1)N1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1 67677184 SMITYLWHOOWVKM-UHFFFAOYSA-N 420.490 4.616 0 50 HJAA CCCc1cc(=O)n(CC(=O)Nc2c(C)cccc2C)c(-c2ccc(Cl)cc2)n1 169779519 WWNFTJROEZRMIF-UHFFFAOYSA-N 409.917 4.772 0 50 HJAA COC(CCCC(C)(C)CNC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)OC 170599142 CACWQKAHLINODE-UHFFFAOYSA-N 408.539 4.579 0 50 HJAA Cc1nn(C)c(C)c1/C=C1/C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1O 1857741733 RPEZSVJLASPKQK-BXTYGAPHSA-N 410.602 4.715 0 50 HJAA CN(C(=O)OC(C)(C)C)c1ccc(OC(=O)[C@@H](c2ccccc2)N2CCCC2)cc1 1875260648 SDSYBAHKHFFXGS-OAQYLSRUSA-N 410.514 4.800 0 50 HJAA CC(C)c1ccc(-c2csc(NC(=O)C3CCN(c4cnccn4)CC3)n2)cc1 2325728446 WANREBPOWCGZRY-UHFFFAOYSA-N 407.543 4.579 0 50 HJAA Cc1ccccc1C[C@@H](CO)CNC(=O)[C@H](CCc1ccccc1)c1ccccc1 2325841853 HSZOCQKLJQXRRO-ZEQKJWHPSA-N 401.550 4.679 0 50 HJAA CC(C)c1ccc(NC(=O)CSc2nnc([C@H](C)Oc3ccccc3)n2C)cc1 1127509 SDQTWNLBUIJYIZ-INIZCTEOSA-N 410.543 4.809 0 50 HJAA CCCC(=O)Nc1ccccc1NC(=O)COc1cc(C)c(Br)c(C)c1 1128538 IGMMREVKHQKONV-UHFFFAOYSA-N 419.319 4.822 0 50 HJAA Cc1[nH]c2ccccc2c1[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21 1132550 KKPBHDWTGMMKQH-XMMPIXPASA-N 402.881 4.912 0 50 HJAA CCOc1ccc(C(=O)Nc2ccc(I)cc2Cl)cc1 1218288 PMLYALYNVAVAQG-UHFFFAOYSA-N 401.631 4.596 0 50 HJAA Cc1ccc(OCCCC(=O)Nc2ccc(I)cc2C)cc1 1773401 AQWCANCYYNCVAR-UHFFFAOYSA-N 409.267 4.706 0 50 HJAA CCOc1ccc(-c2nc(CSCC(=O)NCc3ccc(C)cc3)c(C)o2)cc1 3063468 QVWJJNLMUBVCIX-UHFFFAOYSA-N 410.539 4.907 0 50 HJAA O=C(c1cn[nH]c1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cccc(C(F)(F)F)c1 11950945 DVTRTGKKOCXVIK-FQEVSTJZSA-N 410.399 4.698 0 50 HJAA O=C(c1ccc(OC2CCN(CCCc3ccccc3)CC2)cc1)N1CCCCC1 12701310 CQTSTJCWHITLGH-UHFFFAOYSA-N 406.570 4.789 0 50 HJAA CSc1ccc(C(=O)[C@@H]2CCCN(C(=O)CCc3c[nH]c4ccccc34)C2)cc1 14966643 CQMTWZUAAFSNAR-LJQANCHMSA-N 406.551 4.944 0 50 HJAA CC[C@H](O)C1CCN(Cc2cn(-c3ccccc3)nc2-c2ccc(OC)cc2F)CC1 14973228 AARDMVJETBIKCP-DEOSSOPVSA-N 423.532 4.670 0 50 HJAA CC(C)[C@H](OC[C@H]1CCCO1)C(=O)NC[C@@H]1CC2c3ccccc3C1c1ccccc12 229699219 SWUFIEQSZKXKRR-DYGXDEKUSA-N 419.565 4.620 0 50 HJAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](OC(=O)CCN5CCCC5)CC[C@@]43C)[C@H]1CCC2=O 253487248 HKTXNASFTOEERZ-RUNZLFIYSA-N 413.602 4.916 0 50 HJAA c1cncc(-c2nc(Oc3ccc(-n4cncn4)cc3)c3c4c(sc3n2)CCC4)c1 301336848 CLEHLXNLZGOQRF-UHFFFAOYSA-N 412.478 4.615 0 50 HJAA CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1 408719175 JPAMMQNJKVETRA-INIZCTEOSA-N 411.310 4.609 0 50 HJAA C[C@@H]1c2ccccc2CCN1C(=O)Nc1ccc(Oc2ccccc2C(N)=O)cc1 481064161 YXZIQFAFFIZDCV-MRXNPFEDSA-N 401.466 4.729 0 50 HJAA CN(Cc1ccc(-n2cnc3ccccc32)cc1)CC1CCN(c2ccncc2)CC1 1875352624 NOAOYFDZMDOUQT-UHFFFAOYSA-N 411.553 4.769 0 50 HJAA Clc1ccc(-c2csc3ncnc(NCc4nnnn4-c4ccccc4)c23)cc1 2325700251 DEXGMMJSFDRPKX-UHFFFAOYSA-N 419.901 4.600 0 50 HJAA Cc1ccncc1COC(=O)C(C)(C)[C@H](O)c1cccc(OCc2ccccc2)c1 2325725141 LXNLDYJFACHQJJ-HSZRJFAPSA-N 405.494 4.772 0 50 HJAA Cc1oc(-c2ccccc2)nc1CCNC(=O)c1ccc(-c2ccccc2CN)cc1 2325864346 MTNSLVQIWVTNRJ-UHFFFAOYSA-N 411.505 4.748 0 50 HJAA COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1 882062 WNBOREQZBZHUOR-UHFFFAOYSA-N 403.463 4.630 0 50 HJAA CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1nnc(CCc2ccccc2)s1 1113443 KCWZLBGIBQVARQ-UHFFFAOYSA-N 401.919 4.773 0 50 HJAA O=C(CSc1nnc(-c2ccccc2)n1Cc1ccccc1)Nc1ccc(F)cc1 1158161 KONMOVMVQJUECF-UHFFFAOYSA-N 418.497 4.863 0 50 HJAA CCSc1nnc2c(n1)O[C@@H](c1cccc(Br)c1)Nc1ccccc1-2 1191162 GSWNAMQNPRWBNV-INIZCTEOSA-N 415.316 4.916 0 50 HJAA OC[C@H]1CCCCN1Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1 11879718 LXNPKQCRHBMEFE-JOCHJYFZSA-N 401.510 4.691 0 50 HJAA CSc1ccc(CN2CCC(=O)N(Cc3ccccc3C(F)(F)F)CC2)cc1 12150002 CLTYZSDNJJOBMB-UHFFFAOYSA-N 408.489 4.662 0 50 HJAA COc1ccc(NC(=O)N2CCC[C@@H](C(=O)c3ccc(SC)cc3)C2)cc1OC 12203232 BRKDSHOMUXIPKN-MRXNPFEDSA-N 414.527 4.553 0 50 HJAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)c2ccco2)CC1 12320798 ATSNNFUYARFKBH-UHFFFAOYSA-N 403.526 4.538 0 50 HJAA O=C(N[C@@]1(C(=O)O)CCCc2ccccc21)OCC1c2ccccc2-c2ccccc21 39927545 KPLHSCIAHSZYFS-SANMLTNESA-N 413.473 4.842 0 50 HJAA FC(F)(F)c1ccc(-c2noc(-c3cc4n(n3)C[C@@H](c3ccccc3)OC4)n2)cc1 263619409 YOQDKZWCRJUINX-SFHVURJKSA-N 412.371 4.890 0 50 HJAA Cc1cc(C(=O)N2CCC[C@H]2c2nc(-c3ccncc3)no2)c2cccc(Cl)c2n1 952979874 DJCQBZHGGYWWBM-SFHVURJKSA-N 419.872 4.619 0 50 HJAA CCc1csc(-n2cc(C(=O)N(C)[C@H](C)c3cccc(-c4ccncc4)c3)cn2)n1 1875254372 JRVFHUORBQVGNT-MRXNPFEDSA-N 417.538 4.786 0 50 HJAA Cc1cc(=N[C@@H]2C[C@@H](NC(=O)C3CC(C)(C)CC(C)(C)C3)C23CCC3)[nH]c(C2CC2)n1 1875338063 MXRLTVQWIWPVRZ-WOJBJXKFSA-N 424.633 4.776 0 50 HJAA CCOc1cc(/C=C/C(=O)OCc2cccc(F)c2)ccc1OCc1cccnc1 2325706253 JNWDFYMOMQKGBD-PKNBQFBNSA-N 407.441 4.955 0 50 HJAA O=C(NC1CCCCC1)Oc1c(Cl)cc2oc(=O)sc2c1Br 1022497 VHGMKYFXERHZRR-UHFFFAOYSA-N 406.685 4.692 0 50 HJAA COc1ccccc1CC(=O)Nc1ccc(-c2noc(-c3ccc(F)cc3)n2)cc1 1113179 ZMQGQLFBDKWVPU-UHFFFAOYSA-N 403.413 4.733 0 50 HJAA COc1ccc2c(c1)sc1nc(-c3ccc(I)cc3)cn12 1199514 GZXSLRKLKMEROV-UHFFFAOYSA-N 406.248 4.829 0 50 HJAA COc1ccc2cc(Br)ccc2c1CC(=O)Nc1ccc(C(C)=O)cc1 2861997 CRGGDMJTOBYHSV-UHFFFAOYSA-N 412.283 4.995 0 50 HJAA CCOC(=O)c1ccc(N2C(=N)S/C(=C\c3ccccc3OC(C)C)C2=O)cc1 4515007 HUPIOLVOTNALGT-YDOFSLMMSA-N 410.495 4.706 0 50 HJAA COc1ccc(CCN(C)Cc2ccc(OCc3ccccc3)c(OC)c2)cc1OC 4988774 XEYYKRJBLPXUCX-UHFFFAOYSA-N 421.537 4.966 0 50 HJAA CCCNC(=O)c1nn2c(c1Cl)N[C@H](c1ccc(Cl)cc1)C[C@H]2C(F)(F)F 9781146 HKZOOQDBESGNFW-RYUDHWBXSA-N 421.250 4.990 0 50 HJAA O=C(CC[C@@H]1CCCN(Cc2c[nH]nc2-c2ccc(F)cc2)C1)Nc1ccccc1F 12305019 HLOQOBUYSNJOMN-KRWDZBQOSA-N 424.495 4.986 0 50 HJAA CCN(Cc1ccncc1)[C@@H]1CCCN(C(=O)Nc2cccc(C(F)(F)F)c2)C1 12305584 JJIFHOXPBIOBGL-LJQANCHMSA-N 406.452 4.619 0 50 HJAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCC(c2ccncc2)CC1 12434717 KVIKXLHEIXBZPJ-UHFFFAOYSA-N 411.889 4.807 0 50 HJAA COc1ccccc1CCc1nc2ccccc2n1C1CCN(C(=O)C(C)C)CC1 15005124 UXQKUIGPEFPSOL-UHFFFAOYSA-N 405.542 4.650 0 50 HJAA Cc1ccc(CNCc2c(C(=O)N3CCCCCCC3)nc3ccc(Cl)cn23)o1 23337400 OCKPCYCWFXPTFT-UHFFFAOYSA-N 414.937 4.585 0 50 HJAA c1ccc(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc1 169817480 PCKMRVUHQVTZLV-UHFFFAOYSA-N 412.608 4.731 0 50 HJAA Fc1ccc(NC2CCN(c3cc(C(F)(F)F)nc(-c4cccnc4)n3)CC2)cc1 170624575 MLALZYCRYTYOSL-UHFFFAOYSA-N 417.410 4.777 0 50 HJAA CCOc1cc(C(N)=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 226326952 RCYIZANTFYFUQV-UHFFFAOYSA-N 419.102 4.833 0 50 HJAA COc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4)Oc4ccc(OC)cc4[C@H]3C2)cc1 239306238 GPKWDRMEUXTLNI-VWNXMTODSA-N 420.896 5.600 0 50 HJAA CC(C)c1ccc(C2(O)CCC(N[C@@H](C)c3ccc(-n4cncn4)cc3)CC2)cc1 781879801 IXJMETQXUDIDCK-ZUNDZUCBSA-N 404.558 4.872 0 50 HJAA CCc1cnc(C)nc1N1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N1[C@H]2CC1CCCCC1 2356139632 VCUKNHMNDBJBPK-LDVJMBRRSA-N 410.606 4.524 0 50 HJAA CCC(=O)Oc1ccc2c(=O)c(Oc3ccccc3Br)c(C)oc2c1 1124743 ZIPLZZLDCLHNBZ-UHFFFAOYSA-N 403.228 4.972 0 50 HJAA biogenic CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(Cl)c2)cc1 1197942 UDXGSQJTBPTGSM-UHFFFAOYSA-N 422.978 4.895 0 50 HJAA Cc1oc2cc(O[C@H](C)C(=O)O)ccc2c(=O)c1Oc1ccc(Br)cc1 2097645 RGKVWWSCABTOOE-LLVKDONJSA-N 419.227 4.508 0 50 HJAA biogenic O=C(COc1ccc(Br)cc1)Nc1ccc(-c2nc3ncccc3o2)cc1 2368925 VTIKVEQTFGUMJZ-UHFFFAOYSA-N 424.254 4.670 0 50 HJAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC[C@H](C)C4)cc3n2)s1 2771936 HSMMHBMMKMHJCZ-LBPRGKRZSA-N 422.476 4.911 0 50 HJAA COc1ccc(C(=O)Nc2scc(-c3ccc(CC(C)C)cc3)c2C(N)=O)cc1 2783148 PCGAUECLNCFDHO-UHFFFAOYSA-N 408.523 4.973 0 50 HJAA CCc1ccc(OCc2ccc(C(=O)Nc3ncn(Cc4ccccc4)n3)cc2)cc1 2796372 XYYHSQGIWSBCHJ-UHFFFAOYSA-N 412.493 4.720 0 50 HJAA Cc1cc(Cl)ccc1C(=O)[C@@H]1CCCN(C(=O)c2cccc(N3CCCC3=O)c2)C1 12578032 JYUOKRZCDSAIGN-GOSISDBHSA-N 424.928 4.510 0 50 HJAA COc1cc(-c2nc(CN3CCCC[C@@H]3c3nccs3)c(C)o2)cc2c1OCO2 12708317 PJLAKFABJPJECQ-MRXNPFEDSA-N 413.499 4.571 0 50 HJAA Cc1cccc(OCC(=O)Nc2ccc3c(c2)nc2n3CCN(C3CCCCC3)C2)c1 12950374 SOOHSGMSXCLTDP-UHFFFAOYSA-N 418.541 4.511 0 50 HJAA S=C(NCCc1ccccc1)Nc1ccn(Cc2ccc(Cl)cc2Cl)n1 13330421 KEDFOLAXUZJWGS-UHFFFAOYSA-N 405.354 4.767 0 50 HJAA COc1cc(C=O)ccc1OC(=O)/C=C\c1cn(-c2ccccc2)nc1-c1ccccc1 15837228 BXBMHJCXVYKISP-SQFISAMPSA-N 424.456 4.979 0 50 HJAA CC(C)c1cc(C(=O)Nc2ccccc2)c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)s1 17089210 HVBOIAVSULWUQH-HOTGVXAUSA-N 412.511 4.729 0 50 HJAA Fc1cccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 19841123 RKGGJWTWDQDLHO-UHFFFAOYSA-N 405.542 4.930 0 50 HJAA O=C(NC[C@@H](c1cccs1)N1CCCC1)c1cc(-c2ccc3c(c2)CCCC3)on1 21351944 ILWPNCSWJYVPCA-NRFANRHFSA-N 421.566 4.849 0 50 HJAA Cn1ncc(Cl)c1C(=O)N1CCCCC[C@@H]1c1cc(-c2ccc(F)cc2)on1 67640833 ZAOKMPDDSBWCKP-QGZVFWFLSA-N 402.857 4.625 0 50 HJAA O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccc(Oc2ccc(Br)cc2)cc1 95393625 CVQCUGIJEZDUSL-QZTJIDSGSA-N 400.272 4.921 0 50 HJAA CCOC(=O)c1csc([C@@H]2CCCN2C(=O)c2cc(SC)ccc2Cl)n1 170611815 HSLOEOCHRKKYRQ-HNNXBMFYSA-N 410.948 4.672 0 50 HJAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@H]2CC[C@@]2(C)[C@@H]3CC[C@@]2(O)[C@@H](C)OC(C)=O)C1 257355765 COXXOOWTEWCQRW-GILSTLGDSA-N 420.590 4.644 0 50 HJAA O=C(O)C[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 958528072 ULSSAACQKPMMTB-KRWDZBQOSA-N 419.452 4.923 0 50 HJAA CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc(C)c1C 720929 WHQRHUPRGURWPO-UHFFFAOYSA-N 402.299 4.866 0 50 HJAA O=C(c1ccco1)N(CCN(C(=O)c1ccco1)c1ccccc1)c1ccccc1 1895026 SIOQFEBXEJSYHL-UHFFFAOYSA-N 400.434 4.866 0 50 HJAA O=C(O)C[C@@H](Cc1ccccc1F)NC(=O)OCC1c2ccccc2-c2ccccc21 2385801 QGZZXPYYCHIOHR-QGZVFWFLSA-N 419.452 4.750 0 50 HJAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(C/C=C/c3ccccc3)C2)c(OC)c1 11879848 IDIXZDSWISMNKZ-FLVSMNSFSA-N 422.569 4.526 0 50 HJAA COc1cccc(CC(=O)N2CCC(n3c(C4CCC4)nc4cc(F)ccc43)CC2)c1 12240206 WLDBTKROKTVFKB-UHFFFAOYSA-N 421.516 4.858 0 50 HJAA Cc1ccccc1-n1c(CNC(=O)C2CC2)nnc1SCc1ccccc1Cl 12243885 WJAWHLHZJLVPCY-UHFFFAOYSA-N 412.946 4.548 0 50 HJAA CC(=O)c1ccccc1C(=O)N1CCC[C@@H](CCC(=O)Nc2ccc(F)cc2C)C1 12593440 PRAWAIDARWXAMF-SFHVURJKSA-N 410.489 4.608 0 50 HJAA C[C@@H]1N=C(c2ccc(I)cc2)[C@@H]2[C@@H](c3ccc(Cl)cc3)N12 20601919 DACVTGNUCKIYJC-VPDZKMNUSA-N 408.670 4.519 0 50 HJAA Cc1noc(C)c1COc1ccc(C(=O)Nc2cc(C)n(Cc3ccccc3)n2)cc1 20616325 AIBFXAAYJFULDM-UHFFFAOYSA-N 416.481 4.676 0 50 HJAA Cc1cc(Nc2ccc(NC(=O)c3c(F)cccc3F)cc2)nc(N2CCCC2)n1 64800859 XIUTVXAMKZSRBK-UHFFFAOYSA-N 409.440 4.659 0 50 HJAA COCCn1cc(CC(=O)N[C@@H]2CCCc3c2[nH]c2ccccc32)c2ccccc21 253414965 ZFLCIURKBURVPQ-JOCHJYFZSA-N 401.510 4.505 0 50 HJAA biogenic CCOc1cc(C(=O)N(C)C)ccc1NC(=O)N1C[C@H](c2ccccc2)[C@@H]2CCC[C@H]21 477108217 MNMBPTOSTRQVCP-TUNNFDKTSA-N 421.541 4.587 0 50 HJAA CCc1oc(C(=O)Nc2ccc(OC[C@@H]3CCCCO3)cc2)cc1CN1CCCC1 823570827 XOFDWICQMPSCSD-NRFANRHFSA-N 412.530 4.638 0 50 HJAA COc1ccc(-c2cccc(C(=O)N3CCC[C@H](OCc4ccccn4)C3)c2)cc1 952989724 UVNOFDHBWPTJNA-DEOSSOPVSA-N 402.494 4.579 0 50 HJAA CCCc1nc(C(=O)N2CCC[C@]3(CCc4cnc(-c5ccccc5)nc43)C2)cs1 1704300125 WBXPPORGASKYEW-DEOSSOPVSA-N 418.566 4.673 0 50 HJAA Cc1cccc(Oc2ccc(C(=O)N3CCC[C@@]34CCCN(C(C)C)C4=O)cc2)c1 2356141816 QTEQIRVZAMDYMO-RUZDIDTESA-N 406.526 4.793 0 50 HJAA COc1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)cc(OC)c1OC 1181506 ACVQMISQNDGUOC-YVLHZVERSA-N 419.886 4.602 0 50 HJAA CCOc1ccc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)cc1 12030553 TYINCORMJVMJFU-APTRMMRNSA-N 410.945 4.677 0 50 HJAA O=C(NCCCC1CCCC1)[C@H]1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 12701615 YJJYJFNSMCUACL-SFHVURJKSA-N 410.480 4.531 0 50 HJAA Cc1cc(NCCCN(C)C)n2nc(C(F)(F)F)c(-c3ccc(Cl)cc3)c2n1 21790456 CTYRHALKHOOTGN-UHFFFAOYSA-N 411.859 4.741 0 50 HJAA CC[C@H](c1ccccc1)[C@](O)(c1ccc(OCCN(C)C)cc1)c1cccc(O)c1 39397664 BUKANFTWZXJIGD-FTJBHMTQSA-N 405.538 4.762 0 50 HJAA O=C(C/C=C/c1ccc(F)cc1)N1CCC(O)(c2cccc(OC(F)(F)F)c2)CC1 170618643 SFIHAHYUWXWKJX-HNQUOIGGSA-N 423.406 4.638 0 50 HJAA O=C1C[C@@H](c2ccc(C(=O)O)cc2)c2c(ccc3c(=O)c(-c4ccccc4)coc23)O1 253403301 HBLQUJLORSYPBO-SFHVURJKSA-N 412.397 4.599 0 50 HJAA biogenic C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@H](C[C@@H]5[C@@H]4C[C@H](O)[C@@H]4C[C@H](O)CC[C@]45C)[C@H]3CN2C1 255989513 NEMWYOKGHGSVSC-FDYSFMTJSA-N 415.662 4.563 0 50 HJAA biogenic COc1ccc([C@H]2Cn3cnc(C(=O)N[C@H](C)c4ccc(C(C)C)cc4)c3CO2)cc1 263615621 DHQNIQWLHMNHHK-UZUQRXQVSA-N 419.525 4.778 0 50 HJAA C[C@@H]1C[C@@H](C(=N)O)c2ccccc2N1S(=O)(=O)Cc1ccc(Cl)cc1Cl 328593260 UFEHLSQUEYDGHZ-IAQYHMDHSA-N 413.326 4.741 0 50 HJAA O=C(NCCc1nc(-c2ccccn2)cs1)c1ccc(Cl)c(C(F)(F)F)c1 437659447 XDAOTKGOAZEZBD-UHFFFAOYSA-N 411.836 4.850 0 50 HJAA O=C(CCc1ccc(-c2ccc(Cl)cc2)[nH]1)N1CCC[C@H](OCc2ccccn2)C1 952983267 JMZVJVZUOLLGRB-QFIPXVFZSA-N 423.944 4.871 0 50 HJAA C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@H]4[C@H]5C[C@H](O)[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H]4[C@H]3CN2C1 1848443661 NEMWYOKGHGSVSC-PECDKDSRSA-N 415.662 4.563 0 50 HJAA Cc1c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)oc2ccccc12 702558 KUIUWCBEIIJQNL-HNNXBMFYSA-N 412.511 4.557 0 50 HJAA CCCC(=O)c1ccc(N2CCN(C(=O)c3cc(F)c(F)cc3Cl)CC2)c(F)c1 717252 DSFQQHZLNAMTNU-UHFFFAOYSA-N 424.850 4.703 0 50 HJAA COc1ccc([C@@H]2[C@H](Oc3ccccc3)C(=O)N2c2ccc(C)c(C)c2)cc1OC 717830 ZHYHURCCOGWEPT-RPWUZVMVSA-N 403.478 4.856 0 50 HJAA COc1ccc(Oc2coc3cc(OC(=O)c4ccccc4OC)ccc3c2=O)cc1 726263 JQHCCJVZTYHHAR-UHFFFAOYSA-N 418.401 4.822 0 50 HJAA biogenic O=C(NCCc1ccccc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1cccs1)N2 865701 MBRLKEVWWFVWLM-RHSMWYFYSA-N 420.460 4.577 0 50 HJAA COC(=O)c1c(NC(=O)COc2ccc(C(C)C)c(C)c2)sc2c1CCCC2 946930 OXIKVOKZPXDFGC-UHFFFAOYSA-N 401.528 4.863 0 50 HJAA COc1cccc(-c2nc3cc(NC(=O)c4cncc(Br)c4)ccc3o2)c1 977568 OHHSXYZQGLVUOQ-UHFFFAOYSA-N 424.254 4.913 0 50 HJAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1ccc(Cl)cc1 1152793 NREDKLKHUXRMLU-SNVBAGLBSA-N 402.661 4.596 0 50 HJAA Cc1ccc2sc(-c3ccc(NC(=S)NC(=O)c4cccnc4)cc3)nc2c1 1183578 FHWPWIDHIBITPT-UHFFFAOYSA-N 404.520 4.794 0 50 HJAA CCc1ccc(OCc2ccc(C(=O)Nc3ccn(Cc4ccccc4)n3)o2)cc1 2743625 STQOYCJLXYKKSI-UHFFFAOYSA-N 401.466 4.918 0 50 HJAA NC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc2c1CCCCC2 2754418 MHCPASJYMYXRFW-UHFFFAOYSA-N 418.518 4.992 0 50 HJAA CSc1ccc(CN2CCC(Oc3ccccc3C(=O)N3CCCC3)CC2)cc1 11843077 UHYWHERRDCKWSE-UHFFFAOYSA-N 410.583 4.688 0 50 HJAA Cc1ccc(-n2cc(CNCCSc3nccn3C)c(-c3ccc(F)cc3)n2)cc1 15065219 MUMKZOVKQBBZCD-UHFFFAOYSA-N 421.545 4.602 0 50 HJAA Cc1ccccc1CCN1CCC(CN(C(=O)Cc2ccn(C)c2)C2CCCC2)CC1 15074315 OEYDLOCAGORERF-UHFFFAOYSA-N 421.629 4.602 0 50 HJAA O=C(c1cn(Cc2cccc3ccccc23)nn1)N1CC[C@H](c2cccc(Cl)c2)C1 15074677 DMDZXQOTJOAADR-IBGZPJMESA-N 416.912 4.763 0 50 HJAA Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCCc1c(C)n[nH]c1C 20774373 LTQWREFEBVPLDI-UHFFFAOYSA-N 421.495 4.798 0 50 HJAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CN1CCN(c2ncccn2)CC1 22077656 RVPGUHUIKYWZDH-UHFFFAOYSA-N 414.509 4.529 0 50 HJAA O=C1[C@@H]2[C@@H](ON(c3ccc(Cl)cc3)[C@H]2c2ccc(F)cc2)C(=O)N1c1ccccc1 136461247 GOYZKYVQWGNNAH-PCCBWWKXSA-N 422.843 4.530 0 50 HJAA Cc1nc(C2(NC(=O)c3ccc(Oc4cccc(Cl)c4Cl)nc3)CCC2)no1 170638559 YLPXORCDDJRRHQ-UHFFFAOYSA-N 419.268 4.681 0 50 HJAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3C[C@H](C)[C@@H](C)C3)c12 435953376 MEIIQKLUCHHQCD-RYUDHWBXSA-N 403.404 4.945 0 50 HJAA Cc1cc([C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)c2ccccc2N2CCOCC2)ccc1F 952984862 XUBJOAFJCGKJFS-WKCHPHFGSA-N 408.517 4.522 0 50 HJAA Cc1ccc(NC2(C(=O)NCc3nc(C)cc(C(F)(F)F)n3)CCCCC2)cc1 1506429644 YINALJNEEMWZAX-UHFFFAOYSA-N 406.452 4.543 0 50 HJAA CC[C@H]1CCCN(c2nc(C(=O)N3c4ccccc4CC[C@@H]3CCO)cs2)CC1 1875355925 GYMWHJQXNPYYNJ-PKOBYXMFSA-N 413.587 4.504 0 50 HJAA CCOc1cc(Br)c(F)cc1NC(=O)NCc1cccc2c1CCCN2 2325862418 SYFNUPMPXOFPDH-UHFFFAOYSA-N 422.298 4.667 0 50 HJAA CC(C)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 1144055 GJSRDTPFNQPFRS-UHFFFAOYSA-N 415.342 4.522 0 50 HJAA CCOC(=O)c1c(NC(=O)[C@](F)(OC)C(F)(F)F)sc(-c2ccccc2)c1C 2191910 BJFIIIIYBTZVHY-KRWDZBQOSA-N 419.396 4.713 0 50 HJAA Cc1ccc2nc(-c3ccc4c(c3)OCO4)cc(C(=O)NCc3cccs3)c2c1 5048878 OWMVMZARVMQRQC-UHFFFAOYSA-N 402.475 4.930 0 50 HJAA Cc1nnc(SCc2nc(-c3ccc(Cl)cc3)no2)n1-c1ccc(F)cc1 6804372 SGEJRPXLXMYFJR-UHFFFAOYSA-N 401.854 4.711 0 50 HJAA O=C(N/C(=C/c1cccnc1)c1nc2ccccc2[nH]1)c1cccc(Br)c1 8985169 GEKWYGVEXDUQMM-YBFXNURJSA-N 419.282 4.649 0 50 HJAA CCN1C[C@@H](CN(C)Cc2nc(-c3ccc(-c4ccccc4)cc3)oc2C)CC1=O 12091713 VIRVKVDVDLTSQA-LJQANCHMSA-N 403.526 4.617 0 50 HJAA COc1ccccc1CCC(=O)N1CCC(c2[nH]ncc2-c2ccccc2C)CC1 12150085 GILXPCJPXAMICC-UHFFFAOYSA-N 403.526 4.733 0 50 HJAA COc1ccc(C(=O)[C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(F)cc4)=NN23)cc1 17281930 NOLBAQDITSWYOQ-QPPBQGQZSA-N 402.425 4.587 0 50 HJAA CCCc1cc(C(=O)OCC)c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC[C@H]2C3=C(C)C)s1 101710070 UURQRNAEFYOBCJ-USJZOSNVSA-N 419.543 4.509 0 50 HJAA COc1ccccc1C1=NN(C(C)=O)[C@@H](c2cc3cccc(OC)c3nc2Cl)C1 170615721 AYUFTUFEIFXFPZ-GOSISDBHSA-N 409.873 4.603 0 50 HJAA CC[C@H]1CCCN(c2nc(C(=O)N3c4ccccc4CC[C@H]3CCO)cs2)CC1 1875355922 GYMWHJQXNPYYNJ-HKUYNNGSSA-N 413.587 4.504 0 50 HJAA COC(=O)c1cc(COC(=O)c2ccncc2N[C@@H]2CCC(C)(C)C2)c(Cl)s1 2325827136 WKKRHMZXUFMCQX-CYBMUJFWSA-N 422.934 4.931 0 50 HJAA O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)Nc1cccc(Cl)c1 856408 USQCXUFZDANFDG-UHFFFAOYSA-N 410.282 4.686 0 50 HJAA Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCCCCC3)ccc2Cl)c1C 1066655 MGYPWRIQHAKNAV-UHFFFAOYSA-N 420.962 4.774 0 50 HJAA COc1ccc(C2=NN(C(C)=O)[C@@H](c3ccc(Cl)cc3Cl)C2)c(OC(C)=O)c1 1144626 ZMLIYTLWXKINPT-LJQANCHMSA-N 421.280 4.625 0 50 HJAA Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1ccccc1Br 1182395 ONANGYAVABQWEV-UHFFFAOYSA-N 407.271 4.744 0 50 HJAA CCSc1nnc2c(n1)O[C@@H](c1ccc(Br)cc1)Nc1ccccc1-2 1191265 DFXGXISFCOVNOC-INIZCTEOSA-N 415.316 4.916 0 50 HJAA CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 1530639 FJLGEFLZQAZZCD-JUFISIKESA-N 411.473 4.628 0 50 HJAA fda CCCOC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc2c1CCC2 2103271 DDRIKLUXSAQOMS-UHFFFAOYSA-N 408.317 4.818 0 50 HJAA CCOc1ccc(CCNC(=S)N[C@@H](CC)c2ccc(C)cc2)cc1OCC 2792138 BSZLTSWMCZNQQE-FQEVSTJZSA-N 400.588 4.950 0 50 HJAA Cc1[nH]c2ccccc2c1[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21 2840734 UUJWLKXNSONUEO-VWLOTQADSA-N 416.908 4.955 0 50 HJAA COc1ccc(-c2noc([C@H](C)Oc3ccc(Br)cc3)n2)cc1OC 2850332 SSFHXSBGEKVEAB-NSHDSACASA-N 405.248 4.656 0 50 HJAA CCCC(=O)N[C@@H](c1ccc(OC)c(OC)c1)c1c(OC(C)=O)ccc2ccccc12 5059962 GQYBHWJNWVTECO-VWLOTQADSA-N 421.493 4.788 0 50 HJAA Nc1c(C(=O)Nc2ncccn2)sc2nc(-c3ccccc3)cc(C(F)(F)F)c12 6457443 XAFMUXSAYMGBPB-UHFFFAOYSA-N 415.400 4.607 0 50 HJAA O=C(NCCC1=CCCCC1)[C@H]1CC12CCN(Cc1c[nH]nc1-c1ccccc1)CC2 11841006 XVGFDBAWEFKXBB-HSZRJFAPSA-N 418.585 4.686 0 50 HJAA Cc1nonc1C(=O)N(Cc1cccc(OCc2ccc(F)cc2)c1)C1CCCC1 11880515 JEFPMNHUKWVKPI-UHFFFAOYSA-N 409.461 4.681 0 50 HJAA CCc1ccc(CN2CCC(n3nccc3NC(=O)Nc3cccc(F)c3)CC2)o1 12075288 DTSGFUGKDRFLHO-UHFFFAOYSA-N 411.481 4.659 0 50 HJAA C[C@H]1CCC[C@@H](C)N1C(=O)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 12849651 UOSRUYVTQNOCAW-TXEJJXNPSA-N 408.449 4.880 0 50 HJAA O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1CC(c2cccc(Br)c2)=NO1 13961053 BIIIFYPSYYLVCT-OAHLLOKOSA-N 414.086 4.888 0 50 HJAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)C2CCCC2)O3)c1 14981291 XULBSZUNQBHQHA-GOSISDBHSA-N 415.917 4.634 0 50 HJAA O=C(CC1=CCCCC1)N1CCOc2ccc([C@@H](O)CCc3ccccc3)cc2C1 15008050 MLVGQHXEVMOJCW-DEOSSOPVSA-N 405.538 4.964 0 50 HJAA CCCN1C(=O)/C(=C/c2nc3ccccc3c(=O)n2-c2cccc(C)c2)c2ccccc21 32609526 UQFAHHKPQZTZPP-OQKWZONESA-N 421.500 4.991 0 50 HJAA CCN(C[C@@H]1CCN(Cc2ccccc2)C1)C(=O)C[C@@H](c1cccs1)n1cccc1 170608045 SJTIFQJXXHCDHT-PKTZIBPZSA-N 421.610 4.900 0 50 HJAA Cc1ccc(C(=O)C(=O)Nc2ccc(Cl)cc2C(=O)N2[C@@H](C)CCC[C@@H]2C)cc1 170616611 KNYUNGBAFRGPTP-HOTGVXAUSA-N 412.917 4.873 0 50 HJAA Cc1ccc(-c2nnc(-c3ccc(C(=O)N[C@@H](C)c4c(C)noc4C)cc3)o2)cc1 170626628 YBNVWWXWLJLTLN-AWEZNQCLSA-N 402.454 4.808 0 50 HJAA Cc1cc(NC(=O)c2cnn(-c3ccccc3F)c2C)cnc1N1CCCC[C@H]1C 1435668127 DFAXEOPSKNQGND-MRXNPFEDSA-N 407.493 4.654 0 50 HJAA COc1ccc(Cl)cc1C[C@@H]1CCCN(C(=O)c2cnc3snc(C)c3c2)C1 1875260192 MBHITEPJQOAXDA-AWEZNQCLSA-N 415.946 4.757 0 50 HJAA COc1ccc(-c2oc3c(ccc4cccnc43)c2CC(=O)NCc2ccccn2)cc1 2049513338 BSQIUFHVBGBBTI-UHFFFAOYSA-N 423.472 4.911 0 50 HJAA CCn1ncc(Br)c1C(=O)Nc1nc(-c2ccc(C)cc2)c(C)s1 655254 NBARIVPULBTTSR-UHFFFAOYSA-N 405.321 4.658 0 50 HJAA O=C(Nc1cccc(Cl)c1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 827098 LCEOIEHMTPTBRL-UHFFFAOYSA-N 406.751 4.914 0 50 HJAA COc1cc(C(=O)Nc2ccc3oc(-c4ccccc4F)nc3c2)cc(OC)c1OC 830218 BUFYHILIQPFVCO-UHFFFAOYSA-N 422.412 4.912 0 50 HJAA O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccco1)N2)N1CCCc2ccccc21 865855 QNXQADFILAGJGE-KSSFIOAISA-N 416.403 4.729 0 50 HJAA COc1ccc(CCCC(=O)Nc2ccc(I)cc2C)cc1 1162447 SLWSOUJORBCUQI-UHFFFAOYSA-N 409.267 4.570 0 50 HJAA COc1ccc(CCNC(=O)[C@@H]2CC3c4ccccc4C2c2ccccc23)cc1OC 1192214 IHBQQACAVZQSHJ-VVCJCJSVSA-N 413.517 4.660 0 50 HJAA CCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 1552042 FQZSMTSTFMNWQF-UHFFFAOYSA-N 420.904 4.587 0 50 HJAA endogenous,world CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1cccnc1 2233370 QDWOAQLWUFAOEM-UHFFFAOYSA-N 415.522 4.758 0 50 HJAA Cn1c(SCc2nc(-c3ccc(Cl)cc3)no2)nnc1-c1c[nH]c2ccccc12 2877784 LBMSSPFCJBTGSV-UHFFFAOYSA-N 422.901 4.959 0 50 HJAA COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCCC[C@@H]4C)c3N2)c1 5017793 TYPHZDMKCNQLCF-DOPJRALCSA-N 422.451 4.567 0 50 HJAA CCOC(=O)[C@@]1(C/C=C/c2ccccc2)CCCN(C(=O)c2cc(C(C)C)no2)C1 11842676 MUGLYBGIIDNZRN-JIWMQAFSSA-N 410.514 4.687 0 50 HJAA O=C(c1cn(C(c2ccccc2)c2ccccc2)nn1)N(Cc1ccccc1)CC1CC1 12298246 TXPFLGMASQHGJE-UHFFFAOYSA-N 422.532 4.968 0 50 HJAA CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1CNCc1ccc(Cl)s1 12305190 TWQBKJVSPOQQJT-UHFFFAOYSA-N 424.957 4.611 0 50 HJAA COc1cccc(-c2ccc(NC(=O)[C@H]3CCCN(Cc4ccccn4)C3)cc2)c1 12305687 WCWHTZGVLCPBEI-NRFANRHFSA-N 401.510 4.608 0 50 HJAA Cc1noc2nc(C3CC3)cc(C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c12 13640695 HKTJJRHHWYVJKK-UHFFFAOYSA-N 409.449 5.000 0 50 HJAA CCOc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1c(Cl)cccc1Cl 16192419 DRNFPOANEUNMKE-SFHVURJKSA-N 420.296 4.659 0 50 HJAA Cc1cc(C)c2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CN1CCOCC1 19774115 UFRFWBVENZYLQU-UHFFFAOYSA-N 420.625 4.737 0 50 HJAA COc1ccc(CN2CCC[C@@H](c3nc(C)ncc3-c3ccc(F)cc3)C2)cc1O 20905591 RJNCNCZSAKBXTL-LJQANCHMSA-N 407.489 4.685 0 50 HJAA CCc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(C)cc3)C2=O)cc1 136140432 GRYBUPGQWXZFDB-KMDXXIMOSA-N 412.489 4.609 0 50 HJAA CC[Si](CC)(c1ccccc1)[Si](c1ccccc1)(c1ccccc1)c1ccccc1 169817167 OGRDPNNEZKHFGP-UHFFFAOYSA-N 422.720 4.631 0 50 HJAA O=C(COc1ccc(Cl)c(Cl)c1)NC1(c2ccc(Cl)cc2)CCOCC1 170613706 SOMKDFQVQOVJMM-UHFFFAOYSA-N 414.716 4.848 0 50 HJAA Cc1c(C(=O)Cn2nc3c4c(cccc4c2=O)-c2ccccc2-3)c2ccccc2n1C 170625940 ZXUUDBGUACMIHC-UHFFFAOYSA-N 405.457 4.727 0 50 HJAA Cc1nn(C)c(C)c1/C=C1/C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@@H]1O 253534516 IFDSJTUAVYQLDO-RGXJISLMSA-N 412.618 4.795 0 50 HJAA CC[C@H](C)COC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)[C@H](O)C(=O)OC 334163119 LZIZKTVPTAHZCV-IFXJQAMLSA-N 411.325 4.834 0 50 HJAA O=C([C@@H]1C[C@@]12C(=O)Nc1ccccc12)N1CCC[C@H]1c1cc(Cl)cc(Cl)c1 1875347082 QRTMEPVAIIANPF-MDKPJZGXSA-N 401.293 4.567 0 50 HJAA CCOc1cccc(OCCOCCOc2c(C)cc(C)cc2Br)c1 2985542 SZVJYUJNCGVPOH-UHFFFAOYSA-N 409.320 4.939 0 50 HJAA CCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C)cc1C)C(Cl)(Cl)Cl 3118627 MKFQQNMUZGOXAY-HNNXBMFYSA-N 424.825 4.983 0 50 HJAA COc1ccccc1NC(=O)CCCCCN1C(=O)c2cccc3cccc(c23)C1=O 4071321 XQHGQXOWPGCIHJ-UHFFFAOYSA-N 416.477 4.644 0 50 HJAA COc1cc(CN[C@@H](C)c2ccccc2)ccc1OCC(=O)Nc1ccc(C)cc1 4662406 IUEZDMIFWIUQIR-IBGZPJMESA-N 404.510 4.872 0 50 HJAA O=S(=O)(c1ccc(F)cc1)c1nc(-c2ccccc2)oc1NCc1ccccc1 5047514 SRQIWSZYKKRHOE-UHFFFAOYSA-N 408.454 4.926 0 50 HJAA Cc1ccc(-c2nn([C@H](C)C(=O)Nc3ccccc3Cl)c(=O)c3c2CCCC3)cc1 6767195 ZUPLWNHNXIESNS-MRXNPFEDSA-N 421.928 4.951 0 50 HJAA CN(CC[C@H]1CCCCO1)Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2 11769773 KPFORANFLGMYAZ-JOCHJYFZSA-N 419.525 4.659 0 50 HJAA COCc1ccc(C(=O)N2CCC[C@@H](C(=O)c3ccc(-c4ccccc4)cc3)C2)o1 12455484 JEBRDUVYOBKWKZ-OAQYLSRUSA-N 403.478 4.828 0 50 HJAA O=C(NCc1ccccc1-c1ccccc1)c1cn(Cc2ccccc2Cl)nn1 12703074 VHGKRHVGWHSVRB-UHFFFAOYSA-N 402.885 4.577 0 50 HJAA CC(=O)NCC[C@@H]1CCCCN1Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C 12711747 MJSXQPVPWUAMFL-SFHVURJKSA-N 409.452 4.550 0 50 HJAA Oc1c(-c2onc(C(F)(F)F)c2-c2cnn(-c3ccccc3)c2)ccc2c1OCO2 22525054 AZQJDABAPRRGGB-UHFFFAOYSA-N 415.327 4.647 0 50 HJAA COc1cccc(CN2CCOc3c(cc(-c4ccc(Cl)cn4)cc3OC)C2)c1 67674552 QRIIXMOUINQFRX-UHFFFAOYSA-N 410.901 4.814 0 50 HJAA CC[C@@H]1CN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CCO1 72458284 SHKRZCISPGZBOH-JOCHJYFZSA-N 401.510 4.955 0 50 HJAA O=C(Oc1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1)c1ccc(Cl)cc1Cl 101326276 KRMZSZSUXYGZKO-HZPDHXFCSA-N 418.276 4.892 0 50 HJAA COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)OC2(CCCCC2)CC4=O)cc1O 218042746 VHPFFBMIWHFYAO-MRXNPFEDSA-N 408.450 4.510 0 50 HJAA biogenic O=S(=O)(c1ccc(OC2CC2)cc1)N1CCc2ccccc2[C@H]1c1ccccc1 1875318239 PSIAKRBSKRUQLB-XMMPIXPASA-N 405.519 4.564 0 50 HJAA CCc1ccccc1S(=O)(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(F)cc1 2325841688 DCTIMWHKTFDEEH-UHFFFAOYSA-N 401.507 4.672 0 50 HJAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4[C@@H](C)CCC[C@@H]4C)c3n2)cc1 815387 AJTBTGKIQPMDRG-KBPBESRZSA-N 414.456 4.746 0 50 HJAA Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@@H](C)c2ccccc2)ccc1C 1116452 YMLPFYWRWMPYFI-SFHVURJKSA-N 408.523 4.595 0 50 HJAA O=C1c2ccccc2[C@]2(c3ccc(Cl)cc3)N1CCN2C(=S)Nc1ccccc1 1168618 BSILXSOLQLGRDM-HSZRJFAPSA-N 419.937 4.710 0 50 HJAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)C2CCCCC2)cc1 1177389 VQTGVXXGQLVFKF-UHFFFAOYSA-N 414.571 4.574 0 50 HJAA CC(C)COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCCCC3)cc1 2751490 VIWVXULBKGDSBO-UHFFFAOYSA-N 400.544 4.793 0 50 HJAA Cc1ccc(C(=O)COC(=O)[C@@H](CC(=O)c2ccccc2)Nc2ccccc2C)cc1 2819250 HHBGVMROSGRCIC-HSZRJFAPSA-N 415.489 4.783 0 50 HJAA COc1cc(NC(=O)c2ccc(Br)o2)ccc1NC(=O)c1cccs1 2884484 HSTNMBILUSJICT-UHFFFAOYSA-N 421.272 4.617 0 50 HJAA O=C(O)Cc1ccc([S@@](=O)c2ccc(OCc3ccc4ccccc4n3)cc2)cc1 35951530 MSUJTIAXHUARBG-PMERELPUSA-N 417.486 4.608 0 50 HJAA Cc1nc(Nc2ccc(NC(=O)Nc3cc(F)cc(F)c3)cc2)cc(-n2ccnc2)n1 82230453 YTQZPMZBUZPQGC-UHFFFAOYSA-N 421.411 4.637 0 50 HJAA COc1ccc(CNC(=O)[C@H]2CCCC[C@@H]2c2nc3ccccc3s2)cc1C(=O)O 225482429 DVYJDRKRDFVGBI-HOTGVXAUSA-N 424.522 4.593 0 50 HJAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3CC[C@@]2(O)[C@H](C)OC(C)=O)C1 257349805 RHKDPTWPOLFLCS-LAXTTXKWSA-N 418.574 4.564 0 50 HJAA COC(=O)[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC(=O)[C@@]12C 257356756 KCWRJZPEFSQWMV-VUOWCTIHSA-N 418.574 4.565 0 50 HJAA O=C(N[C@H](CCO)c1cccs1)c1ccccc1-c1ncc(-c2ccccc2)o1 768866504 JFHAWMZVHFKSPZ-LJQANCHMSA-N 404.491 4.924 0 50 HJAA COc1ccc2c(c1)c(C(=O)N1CCC[C@H]1c1ccc(CN(C)C)cc1)c(C)n2C 952974627 BEFZMRKXNHHPGN-QFIPXVFZSA-N 405.542 4.534 0 50 HJAA CCOC(=O)c1ccc(N(C)Cc2ccc(F)cc2)nc1-c1ccc(F)cc1F 1875360690 GAGQXQTVIIZQOU-UHFFFAOYSA-N 400.400 4.979 0 50 HJAA CCOC(=O)c1cc(C(=O)c2ccc(F)cc2)n2cnc(-c3ccc(F)cc3)cc12 637413 IIKXVQMYDPPATP-UHFFFAOYSA-N 406.388 4.687 0 50 HJAA O=C(Cn1cnc2c(Cl)cc(Cl)cc2c1=O)Nc1cc(Cl)ccc1Cl 2544879 LGFBNBKJFPEEFR-UHFFFAOYSA-N 417.079 4.649 0 50 HJAA COc1ccc(OC)c(-c2cc(C(=O)Nc3nc(C)cs3)c3ccccc3n2)c1 2763331 JFARAJBSIBPOOZ-UHFFFAOYSA-N 405.479 4.936 0 50 HJAA CCOC(=O)/C=C(\C)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@@H]1c1cccc(F)c1 4205959 CLNSHRKRWNOTNM-MEIBPMCJSA-N 408.473 4.625 0 50 HJAA Cc1cc(NC(=O)c2cc(-c3ccc(F)cc3)on2)nn1Cc1ccc(Cl)cc1 4880489 CNNQUWPUOJEZEW-UHFFFAOYSA-N 410.836 4.940 0 50 HJAA aggregator CCC(CC)COC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1cc(OC)ccc1OC)C2 4912796 CCAJABQRIQXUEH-INIZCTEOSA-N 413.514 4.846 0 50 HJAA CCOC(=O)C1(Cc2ccccc2)CCN(Cc2nccn2-c2cccc(C)c2)CC1 11819749 WCQJLBZQZALIAZ-UHFFFAOYSA-N 417.553 4.569 0 50 HJAA O=C(CCC1CCN(Cc2cccc(Cl)c2)CC1)Nc1ccc2c(c1)OCCO2 11841171 RUQLWJSSVDLSBD-UHFFFAOYSA-N 414.933 4.742 0 50 HJAA Cc1cc2c(c(-c3ccc(Cl)cc3)c1)O[C@H](CNC(=O)Cc1csc(C)n1)C2 12078061 WLXSMNGDPSFZRJ-IBGZPJMESA-N 412.942 4.743 0 50 HJAA Cc1c(C(=O)N[C@@H](c2ccccc2)c2ccco2)sc2ncnc(NC3CC3)c12 12331048 ICUCGCCTQDCMKQ-SFHVURJKSA-N 404.495 4.686 0 50 HJAA CC1(C)Cc2c(cnn2-c2ccccc2)[C@@H](NCc2cccn2-c2nccs2)C1 12576965 JNGFSFKYBOAGLB-FQEVSTJZSA-N 403.555 4.923 0 50 HJAA CCOC(=O)C[C@@H]1CCCCN1Cc1nc(NCc2cccs2)c2ccccc2n1 15005606 CHIQZBBCUZOUGB-KRWDZBQOSA-N 424.570 4.611 0 50 HJAA CC(=O)c1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)c1 16349747 SXWATULIPZMKRL-UHFFFAOYSA-N 422.506 4.559 0 50 HJAA Cc1cc2c(=O)n(-c3cnn(Cc4c(Cl)cccc4Cl)c3)c(=S)[nH]c2s1 17093487 VWHCEKHTZOVYIO-UHFFFAOYSA-N 423.350 4.970 0 50 HJAA CCn1ccnc1CN1CCc2c([nH]c3ccccc23)[C@@H]1c1cccc(OC)c1OC 20682823 MHGOVFPAHFZMSW-DEOSSOPVSA-N 416.525 4.549 0 50 HJAA Cc1cccc(-c2ncc(CN3CCC[C@@H](C(=O)c4cc(F)ccc4F)C3)cn2)c1 55088092 IFSOIESKACBNEL-LJQANCHMSA-N 407.464 4.825 0 50 HJAA COc1cc(-c2c(OC)cccc2OC)cc2c1OCCN(Cc1cccc(F)c1)C2 64093542 HXISVFQPRHFZSR-UHFFFAOYSA-N 423.484 4.913 0 50 HJAA CC(C)(C)OC(=O)N1CC[C@@H](CN2CCC(c3nc4cc(Cl)ccc4o3)CC2)C1 225410577 SQZNTIHWFIDUCX-HNNXBMFYSA-N 419.953 4.918 0 50 HJAA CC[C@@H]1Oc2cc([C@@H](C)NC(=O)[C@H](C)c3ccc4ccccc4c3)ccc2NC1=O 439746947 QZHVGPIJPZWAQD-MCFFVMPBSA-N 402.494 4.930 0 50 HJAA CC(C)C(=O)Nc1cccc(CNC(=O)N2CCc3cccc(C(F)(F)F)c3C2)c1 1875329795 JSKITOLALRGNLX-UHFFFAOYSA-N 419.447 4.568 0 50 HJAA CSc1ccc([C@@]2(NC(=O)c3cc4cc(Cl)ccc4n3C)CCOC2)cc1 2325851011 NAAKLSKUHZJIRR-OAQYLSRUSA-N 400.931 4.599 0 50 HJAA CCOC(=O)c1cnc2c(C)cc(Cl)cc2c1N1CCN(Cc2ccccc2)CC1 645749 ODERMLDHDHJZLH-UHFFFAOYSA-N 423.944 4.696 0 50 HJAA COc1ccc(C(=O)Nc2sc(C)c(C)c2C(=O)Nc2cccc(OC)c2)cc1 800773 HNTLNNUYKISQFJ-UHFFFAOYSA-N 410.495 4.887 0 50 HJAA CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2OCc2ccccc2)NC(=O)N1C 831861 YACFHKOTSHSXDX-QHCPKHFHSA-N 420.509 4.722 0 50 HJAA COC(=O)c1c(NC(=S)Nc2ccc3c(c2)CCC3)sc2c1CC[C@H](C)C2 2858057 MNXBWTBATPROPX-LBPRGKRZSA-N 400.569 4.957 0 50 HJAA CC(=O)N1N=C(c2cccc(Br)c2)O[C@@]1(C)C12CC3CC(CC(C3)C1)C2 4745593 GGNYMGCTNMWANX-CQLMTFPYSA-N 417.347 4.922 0 50 HJAA COc1ccc(F)cc1C(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2C(F)(F)F)C1 11814734 DNPAWSUFJXJNDQ-CYBMUJFWSA-N 424.394 4.980 0 50 HJAA Cc1cccnc1-c1cccc2c1O[C@H](CNC(=O)C1(c3ccc(Cl)cc3)CC1)C2 11838653 JUJCOPCFXDDNDH-FQEVSTJZSA-N 418.924 4.862 0 50 HJAA Cc1c(C(=O)NC2CCCCCCC2)sc2ncnc(NCc3ccccn3)c12 12211942 PGAWLBUVCQYVDR-UHFFFAOYSA-N 409.559 4.850 0 50 HJAA COc1ccc(OC)c(NC(=O)Nc2c(C)nn(Cc3ccccc3Cl)c2C)c1 13331620 ZJKGZKYKDNFSPG-UHFFFAOYSA-N 414.893 4.863 0 50 HJAA O=C(CN1CCN(c2cccc(Cl)c2)CC1)Nc1ccc(Oc2ccccc2)cc1 52537588 HQODTXWUVKNYSF-UHFFFAOYSA-N 421.928 4.893 0 50 HJAA COc1ccc(NC(=O)c2cc3n(n2)C[C@@H](c2ccc(Cl)cc2)OC3)cc1Cl 169759790 HAXKWJZSIVQFQN-IBGZPJMESA-N 418.280 4.722 0 50 HJAA Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)NC[C@H]5COc6ccccc6O5)(C4)C2)C3)cc1 240894769 IPRXEUPRFDMGBU-VQCCGOFESA-N 417.549 4.789 0 50 HJAA COc1cc(SC)c(OC)cc1CN1CCC(c2nc3ccc(F)cc3[nH]2)CC1 1506399506 NWMNUBBUUMGLNZ-UHFFFAOYSA-N 415.534 4.821 0 50 HJAA O=C(c1ccccc1OC(F)(F)C(F)F)N1CCC([C@H](O)c2cccs2)CC1 1506429648 WHCGEMHNIIIMBP-INIZCTEOSA-N 417.424 4.571 0 50 HJAA Cc1cc(N2CCC3(CC2)OCCc2sc(C(=O)O)cc23)c2cc(F)ccc2n1 1857694782 XJRUHVBLVMCVKT-UHFFFAOYSA-N 412.486 4.510 0 50 HJAA O=C(Nc1nncn1Cc1ccccc1)c1ccccc1SCc1ccsc1 2325732870 TYTMDVSPAFWBAU-UHFFFAOYSA-N 406.536 4.933 0 50 HJAA CCC(CC)n1ncc(NC(=O)N2CCOC[C@@H]2Cc2c[nH]c3ccccc23)c1C 2325748974 NENQNBUKBDTYAL-IBGZPJMESA-N 409.534 4.509 0 50 HJAA CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccncc1 907589 KOWNZHSAEDZVPA-UHFFFAOYSA-N 415.522 4.758 0 50 HJAA Cc1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)OCC(Cl)=C(Cl)Cl)cc1 1085178 DHLQJXQFZPYHBX-KBPBESRZSA-N 402.705 4.945 0 50 HJAA O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CC(c2cccc(Br)c2)=NO1 1126269 JILBCMKUFQWNDL-OAHLLOKOSA-N 413.193 4.600 0 50 HJAA Cc1oc2cc(OC(=O)N(C)C)ccc2c(=O)c1Oc1ccccc1Br 1134702 UYIZOJCGOZNZGI-UHFFFAOYSA-N 418.243 4.717 0 50 HJAA biogenic Cc1ccc(CN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2cccc(O)c2)cc1 2704163 BYIUJKBTASDYSJ-HSZRJFAPSA-N 411.457 4.861 0 50 HJAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1scc2c1OCCO2 3622913 MREYYQQKYHAMTF-UHFFFAOYSA-N 415.492 4.677 0 50 HJAA O=C1C[C@H](N2CCC(Cc3ccccc3)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1 4714008 NVBJZNQZDJCBMD-FQEVSTJZSA-N 417.336 4.580 0 50 HJAA CCCCNC(=O)OC[C@]12CO[C@@H](c3ccc4c(c3)OCO4)[C@@H](C(C)=C[C@H]1C)[C@H]2C 252694291 IIOVNYVUSZTJQU-JQONZRBQSA-N 415.530 4.848 0 50 HJAA biogenic CC(C)C[C@@H](C(=O)N[C@@H]1CCCc2c1[nH]c1ccccc21)N1Cc2ccccc2C1=O 253413734 VOBXEVRFEYQYIP-PKTZIBPZSA-N 415.537 4.732 0 50 HJAA biogenic CC(C)Oc1ccc(-c2noc(-c3cc4n(n3)C[C@H](c3ccc(F)cc3)OC4)n2)cc1 263617949 QPKLTSDGCYKOBC-OAQYLSRUSA-N 420.444 4.798 0 50 HJAA Cc1nc(-c2ccc(C)c(NC(=O)c3ccc4c(c3)nc(O)n4C3CCCC3)c2)n[nH]1 482811789 VCWMYCRBVTZMQP-UHFFFAOYSA-N 416.485 4.511 0 50 HJAA 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 3978022 UWFYSQMTEOIJJG-NHWSXFIFSA-N 416.945 4.608 0 50 HJAA Cn1nc(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)cc1C(F)(F)F 6827441 DHBPMNUKBNIETN-UHFFFAOYSA-N 410.465 4.616 0 50 HJAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)c2occc2C)CC1 11820807 UOTYAEDRYRPTJN-UHFFFAOYSA-N 417.553 4.846 0 50 HJAA Cc1nc(NCc2c(C)nn(C)c2Cl)sc1-c1ccn(-c2cccc(F)c2)n1 12161872 OABUFPVUOXXXRR-UHFFFAOYSA-N 416.913 4.751 0 50 HJAA O=C(Nc1ccc(I)cc1F)c1cc(Cl)ccc1Cl 16384814 WDTCUBXXXNZCJS-UHFFFAOYSA-N 410.013 4.989 0 50 HJAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc(F)c2)C(=O)N1c1ccccc1Cl 137920319 BGTBINSKIDETII-PCCBWWKXSA-N 422.843 4.530 0 50 HJAA O=C(c1c[nH]c2ccccc12)[C@H](c1ccccc1)N1CCO[C@@H](c2cccc(O)c2)C1 486135261 IDEXHQYATCRYMA-RPBOFIJWSA-N 412.489 4.871 0 50 HJAA CN(C)c1ccc(N(Cc2ccc[nH]2)C(=O)c2cccc(Oc3cnccn3)c2)cc1 775788546 LWTUOBMVHQKXSN-UHFFFAOYSA-N 413.481 4.510 0 50 HJAA O=Cc1ncc(Br)cc1OCc1ccc(Cl)c(Br)c1 1459290495 OOQAVDHJTTURSY-UHFFFAOYSA-N 405.473 4.652 0 50 HJAA CO[C@H](C)c1nnc(NC(=O)c2csc(-c3ccc(C(F)(F)F)cc3)n2)s1 1506403584 SWSJFBVMRXEKPM-MRVPVSSYSA-N 414.434 4.640 0 50 HJAA COCn1ncc(C)c1CN[C@H](c1ccc(F)cc1)c1cccc(C(F)(F)F)c1 2325737452 YCZRJFDVPNBUSI-HXUWFJFHSA-N 407.411 4.833 0 50 HJAA CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1ccc(OC)cc1 1122229 LMBYLMNQUUYCHX-UHFFFAOYSA-N 410.543 4.630 0 50 HJAA CCOc1cccc(C(=O)NC(=S)Nc2cc(C)c(C)cc2Br)c1 1152038 BWALXGBBODTHLP-UHFFFAOYSA-N 407.333 4.591 0 50 HJAA Cc1sc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(C(=O)OC(C)C)c1C 2736436 GCNCRLZHQCUDCF-UHFFFAOYSA-N 407.360 4.878 0 50 HJAA O=C(N[C@H](CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 4208799 CIHPCIUGLIZADU-HSZRJFAPSA-N 401.462 4.611 0 50 HJAA in-vitro COc1ccc(CC(=O)Nc2cccc(-c3cn4ccc(C)cc4n3)c2)cc1OC 4809768 MCWNOJZHINHODC-UHFFFAOYSA-N 401.466 4.508 0 50 HJAA Cc1ccc(NC(=S)N[C@H](NC(=O)CC(C)(C)C)C(Cl)(Cl)Cl)cc1 5740384 IMCXDRYBYDXPPL-ZDUSSCGKSA-N 410.798 4.530 0 50 HJAA O=C(Nc1cccc(-c2cscn2)c1)C1CCN(Cc2ccc3c(c2)CCO3)CC1 11813245 QNPMREHAPMGWSR-UHFFFAOYSA-N 419.550 4.596 0 50 HJAA Cc1ccccc1CCN1CCC(CN(C(=O)Cc2ccccn2)C2CCCC2)CC1 11938240 WFAXAICDOHVYSQ-UHFFFAOYSA-N 419.613 4.658 0 50 HJAA Cc1c(C(=O)N(C)CC(C)C)sc2ncnc(NCCc3c[nH]c4ccccc34)c12 12131014 OKSWWVCMYOVTRM-UHFFFAOYSA-N 421.570 4.864 0 50 HJAA CC(C)(C(=O)Nc1cc(C(N)=O)c2ccccc2n1)c1ccc(-c2ccccc2)cc1 1461772800 YGAMRLWRBISTQD-UHFFFAOYSA-N 409.489 4.917 0 50 HJAA CC(CNC(=O)N1CCC[C@H]2[C@H](C(F)(F)F)[C@@H]21)(c1ccccc1)c1ccccc1 1875259061 SYIZICVAWQXHNJ-SLFFLAALSA-N 402.460 4.975 0 50 HJAA C[C@@H](NC(=O)c1cncc(-c2ccc(Cl)cc2)c1)[C@@H](O)c1c(F)cccc1F 2325742654 KTGTXMDTDIXAFZ-MPBGBICISA-N 402.828 4.532 0 50 HJAA COc1cccc(NC(=O)Nc2nnc(Cc3cccc(Br)c3)s2)c1 1798247 NRARDYXWUJRNOB-UHFFFAOYSA-N 419.304 4.544 0 50 HJAA Cc1ccc(N([C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)S(C)(=O)=O)cc1C 2876083 CRTGMMJPADRYCL-IBGZPJMESA-N 422.550 4.764 0 50 HJAA c1ccc(CCn2c3ccccc3c3nnc(SCCN4CCCCC4)nc32)cc1 5101266 BJVMAKPARDTJBQ-UHFFFAOYSA-N 417.582 4.800 0 50 HJAA COc1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)CCCCCC4)c(OC)c1 6294820 YTURCSYGSKQOMI-UHFFFAOYSA-N 402.541 4.786 0 50 HJAA COc1ccc(O)c([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3S2)c1 6825392 RJXNIEKMQFKMNU-FQEVSTJZSA-N 409.463 4.726 0 50 HJAA biogenic Cc1ccccc1[C@@H]1CCCN(C(=O)c2cc(COc3c(F)cccc3F)on2)C1 11701086 JGLIORZWKMMFID-MRXNPFEDSA-N 412.436 4.860 0 50 HJAA CC(C)=CCC[C@H](C)CN1CCC2(CC1)C[C@@H]2C(=O)N1CCN(c2ccccc2)CC1 11881378 JDOFVPBCHFJKKG-UKILVPOCSA-N 423.645 4.820 0 50 HJAA Cc1nc(N2CCC(C(=O)N3CCC[C@H](c4ccccc4)C3)CC2)nc2ccccc12 12202892 BGOHMRYOFBWMQH-QFIPXVFZSA-N 414.553 4.561 0 50 HJAA CC[C@H](C)Oc1ccc(/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)cc1Cl 14009479 QDVFFWNWEDTCGB-FHNWIRHTSA-N 402.853 4.749 0 50 HJAA Cc1c(Cl)cccc1NC(=O)c1nnn(Cc2ccccc2F)c1-c1ccncc1 206643412 MAUGEFIAQBSPPT-UHFFFAOYSA-N 421.863 4.742 0 50 HJAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1nc2ccccc2s1 850607 YTLSEFYARONJEB-UJKMTWAASA-N 408.482 4.693 0 50 HJAA CCc1ccc(CN(C)C(=O)c2cc(COc3cccc(C(F)(F)F)c3)on2)nc1 11821414 ZBFOFLRDLIZQNH-UHFFFAOYSA-N 419.403 4.502 0 50 HJAA CC1(C)[C@H]2CC=C(CN3CCC4(CC3)C[C@@H]4C(=O)NCCCc3ccccc3)[C@@H]1C2 12050900 HLJSHAIJJUYFOB-KMDXXIMOSA-N 406.614 4.830 0 50 HJAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(C(=O)c2ccoc2C)CC1 12386769 KKYSJOWUARBQQH-UHFFFAOYSA-N 423.431 4.635 0 50 HJAA CCn1ccnc1CN1CCC[C@@H](CCC(=O)Nc2ccc(C(F)(F)F)cc2)C1 12441557 SLZNWFXGFVJSAX-INIZCTEOSA-N 408.468 4.553 0 50 HJAA Clc1cccc(N2CCN([C@@H]3CCCN(Cc4c[nH]c5ccccc45)C3)CC2)c1 20600942 ZTWWAFBHFKSVSA-JOCHJYFZSA-N 408.977 4.608 0 50 HJAA CC[C@H](C(=O)Nc1cccc(C)c1C)n1ccc(C(=O)Nc2cccc(C)c2C)n1 20617431 DKGOYCSEQWUXPW-JOCHJYFZSA-N 404.514 4.959 0 50 HJAA CC(C)(C)OC(=O)N1CC[C@@H](c2cccc(Oc3ccc(F)cc3)c2)[C@H]1C(=O)O 221037754 ZIVKGLPAHUUWRK-OALUTQOASA-N 401.434 4.796 0 50 HJAA Cc1ncsc1CCN(C)C(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1C 426538466 UPOWBVAOWZDZHW-UHFFFAOYSA-N 416.550 4.927 0 50 HJAA Cc1ccc(NC(C)(C)C(=O)N2CCC(CCC(=O)Nc3ccccc3)CC2)cc1 1506401793 KANTVNCPLJGDGV-UHFFFAOYSA-N 407.558 4.843 0 50 HJAA CC[C@H](c1ccccc1)c1n[nH]c(=NCc2c[nH]nc2-c2cccc(OC)c2)s1 2325862503 WNLGWIGBBHOGGF-LJQANCHMSA-N 405.527 4.513 0 50 HJAA CCOc1ccccc1N1CCN(C(=O)/C=C/c2ccc(Cl)cc2Cl)CC1 996990 WIGRSQXVWRSKPB-CSKARUKUSA-N 405.325 4.754 0 50 HJAA COc1ccccc1-c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)o1 1076536 DTKVCNAQCWRRFQ-UHFFFAOYSA-N 424.507 4.600 0 50 HJAA CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3OC)C(=O)[C@@H]12 1092524 HSUROSTUASOEOM-AYIBLLACSA-N 409.485 4.656 0 50 HJAA biogenic Cn1c(CCc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 1111670 DIDINPMANFNMRB-UHFFFAOYSA-N 421.353 4.638 0 50 HJAA CC(=O)c1c(C)oc2c(Br)cc(NS(=O)(=O)c3cccs3)cc12 1128689 WUTASDSJGDMSIZ-UHFFFAOYSA-N 414.302 4.569 0 50 HJAA CCOc1ccc(-c2nnc(Nc3ccc(OC)c(C(N)=O)c3)c3ccccc23)cc1 1142154 YOWRTKCYVSZXHS-UHFFFAOYSA-N 414.465 4.547 0 50 HJAA COc1ccc([C@H]2OC(=O)N(CCC3=CCCCC3)[C@]2(O)c2ccc(OC)cc2)cc1 1422798 VSSWJASGGVCXDE-NOZRDPDXSA-N 423.509 4.933 0 50 HJAA CCOC(=O)/C=C(\C)N1N=C2c3ccc(OC)cc3CC[C@H]2[C@@H]1c1ccc(F)cc1 3995301 CNWIOBKOAAZNKJ-VDMOOAJFSA-N 408.473 4.625 0 50 HJAA COc1ccc(CCN(C)Cc2ccc(OC)c(OCc3ccccc3)c2)cc1OC 4989084 WJQZLOXABWPCAW-UHFFFAOYSA-N 421.537 4.966 0 50 HJAA CC(=O)c1cc(C(=O)N2CCC[C@@H](C(=O)c3cccc(C(F)(F)F)c3)C2)cs1 11714529 HNGCGLTVHFJDFY-CQSZACIVSA-N 409.429 4.705 0 50 HJAA O=C(Nc1cccc(-c2cscn2)c1)C1CCN(C2Cc3ccccc3C2)CC1 11944386 IJIGSZJVOOLICQ-UHFFFAOYSA-N 403.551 4.628 0 50 HJAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2cccc(O)c2)CC1 12052218 YGVWZHJOOMJVEV-UHFFFAOYSA-N 421.459 4.799 0 50 HJAA O=C(c1cc(COc2cccc3cnccc23)on1)N1CCC[C@@H]1c1ccc(F)cc1 12744446 FVLMMMIKDCYFEU-JOCHJYFZSA-N 417.440 4.918 0 50 HJAA CC[C@@H]1CCc2c(sc(NC(=O)/C=C/c3c(F)cccc3Cl)c2C(N)=O)C1 16225769 OKJIFCJWXGIRTI-ANYFNZRUSA-N 406.910 4.806 0 50 HJAA Cc1nc(NCc2cccc3c2OCO3)sc1-c1ccn(Cc2ccccc2)n1 23398345 GQGUAVBPPGOYPA-UHFFFAOYSA-N 404.495 4.704 0 50 HJAA COc1cc(OC)cc(C2=NN(C(=O)c3ccccc3)[C@H](c3cccc(OC)c3)C2)c1 170615700 QXMRJNYWSKEULX-DEOSSOPVSA-N 416.477 4.704 0 50 HJAA CC[C@H](C(=O)c1ccccc1)[C@H]1c2cc(Br)ccc2OC(=O)[C@H]1C(C)=O 239331222 KIBXHWGMCRKKCS-SNRMKQJTSA-N 415.283 4.566 0 50 HJAA Cc1ccc(S(=O)(=O)[N@]2[C@H](C(=O)c3ccccc3)[C@H]2c2ccccc2Cl)cc1 1857795458 FMGFBRMSSVEZEI-DPLHUUCSSA-N 411.910 4.646 0 50 HJAA CCn1c(COc2ccc(Cl)cc2)nnc1N1C[C@@H](F)[C@@H](Cc2ccccc2)C1 2325840004 LNBALQCFGSJXKA-FXAWDEMLSA-N 414.912 4.547 0 50 HJAA O=C(Nc1ccccc1C(=O)N1CCCC[C@@H]1CCO)c1ccc(Cl)cc1Cl 714112 FHEJVXPUDQKSNM-OAHLLOKOSA-N 421.324 4.623 0 50 HJAA COc1ccc(OC)c(NC(=O)Cn2cc(C(=O)c3ccccc3)c3ccccc32)c1 1049400 YSJKQQQEGMRIGR-UHFFFAOYSA-N 414.461 4.528 0 50 HJAA aggregator CC(C)C(=O)NC(=S)Nc1ccc2oc(-c3ccccc3Br)nc2c1 1067786 WEGDGSBXCJRULT-UHFFFAOYSA-N 418.316 4.726 0 50 HJAA COc1ccc([C@@H]2[C@H](Oc3ccccc3)C(=O)N2c2cc(C)ccc2C)cc1OC 4182862 FJBMCTBJPTYACH-RPWUZVMVSA-N 403.478 4.856 0 50 HJAA CCCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(Br)c2)cc1 5046867 XAVFQTUDSJVORJ-UHFFFAOYSA-N 406.276 4.667 0 50 HJAA S=C(Nc1ccc2c(c1)OCCO2)Nc1cnn(Cc2cccc3ccccc23)c1 6403001 WEQNOIJBZNOMCD-UHFFFAOYSA-N 416.506 4.665 0 50 HJAA COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O 8444947 YZGSTEFWUADWRR-UONOGXRCSA-N 421.902 4.685 0 50 HJAA COc1ccc(CN2CCC3(CC2)C[C@H]3C(=O)NCCCc2ccccc2)c(C)c1C 12099639 WQNZOEPZJJZNGT-DEOSSOPVSA-N 420.597 4.663 0 50 HJAA Cc1ccccc1C(=O)Nc1ccnn1C1CCN(CCCc2ccccc2)CC1 15064943 ZTYWXQOUTYGTJF-UHFFFAOYSA-N 402.542 4.714 0 50 HJAA COc1ccc(-c2c(C)nn3c2ncc2c(=O)n(-c4cccc(Cl)c4)ccc23)cc1 19962630 UUGFTSCBJILIPK-UHFFFAOYSA-N 416.868 4.671 0 50 HJAA O=C(c1cn(-c2ccc(Cl)c(Cl)c2)cn1)N1CCC[C@H](c2nccs2)C1 225484606 LQNBBVSIQKQDIS-LBPRGKRZSA-N 407.326 4.655 0 50 HJAA CCN(C(=O)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1)c1ccc(C(F)(F)F)cc1 253392113 IRAYKYHTTMXIIH-INIZCTEOSA-N 422.422 4.750 0 50 HJAA COc1cccc(-c2ccc(C(=O)N3CCC[C@@H](c4nc(CC(C)C)no4)C3)o2)c1 952990595 WIKSCQWJJMUVFT-QGZVFWFLSA-N 409.486 4.557 0 50 HJAA CSc1ccc([C@]2(NC(=O)c3cc4cc(Cl)ccc4n3C)CCOC2)cc1 2325851010 NAAKLSKUHZJIRR-NRFANRHFSA-N 400.931 4.599 0 50 HJAA COC(=O)c1ccccc1NC(=O)c1cc(-c2ccccc2OC)nc2ccccc12 673375 HIDGAOAULFRTBA-UHFFFAOYSA-N 412.445 4.949 0 50 HJAA COc1ccc(O[C@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)cc1 836589 YGPFWZZTLGLHIE-CRVDFBCUSA-N 400.689 4.600 0 50 HJAA biogenic Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N(C)Cc4ccccc4)c3n2)cc1 848665 ZQQUQPDMHXHNKE-UHFFFAOYSA-N 424.426 4.996 0 50 HJAA CC[C@H](C(=O)Nc1sc(C)c(C)c1C(=O)NCc1cccnc1)c1ccccc1 1054328 QSJPRYCWCASUNZ-IBGZPJMESA-N 407.539 4.822 0 50 HJAA Nc1nnc(SCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)s1 2191621 BTXUJXWHZMGLJU-UHFFFAOYSA-N 406.945 4.695 0 50 HJAA O=C(NC[C@H]1CCCO1)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2740584 DGJKCSSVEBLZIK-MRXNPFEDSA-N 411.299 4.573 0 50 HJAA CCOc1c(Br)cc(CNCCc2c[nH]c3ccccc23)cc1OC 2882026 WPMZQDMFAYCAJW-UHFFFAOYSA-N 403.320 4.670 0 50 HJAA COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3nc4ccccc4[nH]3)C2)c(C)c1 11664092 SWOHLRXVATUOIP-GOSISDBHSA-N 406.530 4.511 0 50 HJAA CN(C(=O)c1cc(-c2cc3ccccc3s2)cc(-n2cnnn2)c1)C1CCCCC1 12123576 RBOCQPVODGBRFO-UHFFFAOYSA-N 417.538 4.949 0 50 HJAA CSCCC(=O)NC[C@@H]1Cc2cc(Cl)cc(-c3ccc4[nH]ccc4c3)c2O1 12156819 AXYLWJIVSBBCDN-KRWDZBQOSA-N 400.931 4.661 0 50 HJAA CCCCc1nc(CN2CCC[C@@H](CCC(=O)NCc3ccccc3Cl)C2)c[nH]1 12199457 IWFZAXBQYWBTLL-SFHVURJKSA-N 416.997 4.714 0 50 HJAA O=C(Nc1ccc(I)cn1)c1ccc(-c2ccc(Cl)cc2)o1 12855294 XEPKIMGQWUPOTG-UHFFFAOYSA-N 424.625 4.852 0 50 HJAA O=C(c1cc(-c2ccc(Cl)c(Cl)c2)on1)N1CCN(Cc2ccccc2)CC1 20137653 PUJWMCTWQOSSBC-UHFFFAOYSA-N 416.308 4.606 0 50 HJAA Cc1cccnc1CN1CCN(Cc2c[nH]nc2-c2ccc(-c3ccccc3)cc2)CC1 20513753 RLQNNVFNHRGVSV-UHFFFAOYSA-N 423.564 4.765 0 50 HJAA COc1ccc2ccc(OCc3nc(C(=O)N(C)[C@@H](C)c4cccnc4)co3)cc2c1 67833404 UTKKUGSBRBENGF-INIZCTEOSA-N 417.465 4.644 0 50 HJAA COc1ccc(F)c(C(=O)N[C@@H](C)c2cccc(NC(=O)c3ccccc3)c2)c1OC 170606880 FZSQLVCPOAIADY-HNNXBMFYSA-N 422.456 4.586 0 50 HJAA Cc1nc([C@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2Cl)c2ccccc2F)no1 170626999 AIAUWYBEMVNRCG-MRXNPFEDSA-N 419.243 4.825 0 50 HJAA C[C@@H](OC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)C(=O)Nc1ccc(Cl)cc1F 222025224 CHNWRYMWTZPHCW-FLACRIMWSA-N 414.304 4.927 0 50 HJAA CSCC[C@@H](NC(=O)c1cc(C(C)C)nc2onc(C)c12)c1nc2ccccc2[nH]1 252570439 WTJANUHNUAZAJW-QGZVFWFLSA-N 423.542 4.755 0 50 HJAA Cc1ccc(N2C[C@@H](c3nc(-c4cc(C)c5ccccc5n4)no3)CC2=O)cc1F 771246787 OPSUVGZEAQSGAX-HNNXBMFYSA-N 402.429 4.561 0 50 HJAA CC(C)(C)c1ccc(C2CCC(NC(=O)c3ccc4c(c3)OCC(=O)N4)CC2)cc1 1467827766 XRCLMFYXGYNNJE-UHFFFAOYSA-N 406.526 4.771 0 50 HJAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1nc(CCO)cs1 1875274213 UEWOHNOLAACEJT-UHFFFAOYSA-N 412.515 4.807 0 50 HJAA C[C@H](OC(=O)/C=C/c1ccc(Oc2cccnc2)c(F)c1)C(=O)Nc1ccc(F)cc1 2325729663 VEXJDTJEYUVOEW-RILDOFPPSA-N 424.403 4.736 0 50 HJAA Cc1nc2ccccc2n1[C@@H]1CC(=O)N(c2ccc(Cl)c(C(F)(F)F)c2)C1=O 1109938 GGOHXTAHLUDSOK-MRXNPFEDSA-N 407.779 4.522 0 50 HJAA CC(=O)Oc1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2C)cc1 1144703 UAUHLYPWYDBYGM-UHFFFAOYSA-N 402.450 4.733 0 50 HJAA O=C1[C@@H](Oc2ccc(Cl)cc2)[C@@H](c2cccs2)N1Cc1ccc2c(c1)OCO2 4686750 NSQOITFIJWAZQN-UXHICEINSA-N 413.882 4.661 0 50 HJAA CCn1nc(-c2ccccc2)c(-c2ccccc2)c(C(=O)Nc2cccc(C)n2)c1=O 8844339 OFZNSNKASCXPBW-UHFFFAOYSA-N 410.477 4.553 0 50 HJAA COc1cc(CN[C@@H](C)c2cnn(-c3cccc4ccccc34)c2C)cc2c1OCO2 12022040 AKTPTVWOLMGFIV-INIZCTEOSA-N 415.493 4.922 0 50 HJAA O=C(CC[C@@H]1CCCN(C(=O)c2cccc(Cl)c2)C1)NCc1ccccc1Cl 12456931 XGBXPDFCAMJFCN-INIZCTEOSA-N 419.352 4.942 0 50 HJAA C[C@@H]1CN(c2ccc(NC(=O)N3C[C@@H]4CCCC[C@@]43c3ccccc3)cc2)CCO1 229986162 HSZRIVXKASPRDP-FZOAFFARSA-N 405.542 4.845 0 50 HJAA Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(-c3ccccc3)cc2)cc1 239347262 MOLSDNAPSHRQLC-YTMVLYRLSA-N 416.524 6.904 0 50 HJAA Cc1nc(CCCNC(=O)OCC2c3ccccc3-c3ccccc32)sc1C(=O)O 309575809 KMTABVSTVHQKOU-UHFFFAOYSA-N 422.506 4.621 0 50 HJAA Cc1ccc(-c2csc(NC(=O)COc3cccc(Br)c3)n2)cc1 726291 SIKLNDVTMQGMTF-UHFFFAOYSA-N 403.301 4.899 0 50 HJAA O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccccc1Cl 907219 VNVZNCREZRVVME-UHFFFAOYSA-N 421.913 4.714 0 50 HJAA COC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1 1108836 USVNKAMHVIRYBH-UHFFFAOYSA-N 411.461 4.887 0 50 HJAA CC1=C(C(=O)Nc2ccc(F)c(F)c2)[C@@H](c2c(Cl)cccc2Cl)NC(=O)N1 1158781 KFGPZKSSCKMYPW-INIZCTEOSA-N 412.223 4.538 0 50 HJAA O=C(Nc1ccccc1)/C(=C\c1ccccc1)NC(=O)c1cccc(Br)c1 1202078 YNYWEBOLOSBLQF-XSFVSMFZSA-N 421.294 4.859 0 50 HJAA O=C(Nc1ccc(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 3105506 NYSVRUWYFNUZGE-UHFFFAOYSA-N 422.840 4.671 0 50 HJAA COc1cc(-c2ccc(Cl)cn2)cc2c1OCCN(C(=O)c1cccc(F)c1)C2 11814492 AGPAWRIEPCMEDT-UHFFFAOYSA-N 412.848 4.585 0 50 HJAA COCCOC1CCN(Cc2cn(-c3cc(C)ccc3C)nc2-c2ccccc2)CC1 12093877 SJSQJQITPXXJQS-UHFFFAOYSA-N 419.569 4.784 0 50 HJAA CCn1cc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2ccc(F)c(OC)c2)c(C)n1 13595697 DPXMBHSCQSNZNF-VWLOTQADSA-N 418.516 4.988 0 50 HJAA COc1cc(NC(=O)CC[C@@H]2CCCN(Cc3cc(F)cc(F)c3)C2)cc(OC)c1 15070551 GFHCNDRVOIKEPP-INIZCTEOSA-N 418.484 4.613 0 50 HJAA CCn1cc(Br)c(CN(C)C(=O)C23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)n1 17749881 NKPHXIGQEKHROG-ODNNXGBQSA-N 408.384 4.621 0 50 HJAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cnc(SC)nc2)c1 20534267 IFVWVCAIBBPUHB-QHCPKHFHSA-N 416.550 4.836 0 50 HJAA O=C1Nc2c(sc3nc(-c4ccccc4)cc(C(F)(F)F)c23)C(=O)N2CCC[C@H]12 65363151 HVRMQHGBMZBXPA-CYBMUJFWSA-N 417.412 4.539 0 50 HJAA CCOC(=O)[C@]12C(=O)Oc3ccc4ccccc4c3[C@@H]1[C@]2(CC)C(=O)c1ccccc1 100174365 KFUVAVPTEKAKJX-QGDZQMKYSA-N 414.457 4.685 0 50 HJAA COc1ccc(-c2noc([C@H]3CCCN3C(=O)c3ccc(F)c(Cl)c3)n2)cc1 263615522 CUPLNBOVVSZGKY-QGZVFWFLSA-N 401.825 4.515 0 50 HJAA C[C@H](NC(=O)Cc1ccccc1OCc1ccccc1)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 827854347 IEGWIHPTJBQQOZ-GLJFJTJSSA-N 419.565 4.644 0 50 HJAA Cc1cccc(CN(Cc2ccccn2)C(=O)c2ccc(C(F)(F)F)c(O)c2)c1 1464807342 FZVCMMPMLKJUHL-UHFFFAOYSA-N 400.400 4.957 0 50 HJAA NC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cc(C2CCC2)on1 2325798725 TUSDBGRTVLEIQT-UHFFFAOYSA-N 401.875 4.675 0 50 HJAA C[C@@H](c1ccccc1)c1cc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)n[nH]1 2325822829 QXYFCRYWIRXZPE-INIZCTEOSA-N 409.917 4.899 0 50 HJAA COCCn1c(C)cc(C(=O)CSc2nc(C)nc3sc4c(c23)CCC4)c1C 2862337 LDJKXVGWFQDDNB-UHFFFAOYSA-N 415.584 4.528 0 50 HJAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCC3=CCCCC3)ccc2C)cc1 4757019 VJHUGDFGIORCMG-UHFFFAOYSA-N 412.555 4.725 0 50 HJAA O=C(Nc1ccc(-c2noc(/C=C/c3ccccc3)n2)cc1)c1ccc2c(c1)OCO2 5014211 PKVWNCIDFPCLHR-AWNIVKPZSA-N 411.417 4.888 0 50 HJAA CCN1C[C@H](CN(C)Cc2nc(-c3cccc(Oc4ccccc4)c3)oc2C)CC1=O 11878530 ABZHYZFGMOHIPZ-IBGZPJMESA-N 419.525 4.743 0 50 HJAA COc1ccccc1CC(=O)N1CC[C@@H]2[C@H](CCCN2CC2=CC[C@H]3C[C@@H]2C3(C)C)C1 12510633 PWTJXEGAADVLDM-NAVOZUGXSA-N 422.613 4.543 0 50 HJAA Cc1oc(-c2ccc3ccccc3c2)nc1CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 102134331 UGTLXACZPAHVMV-AVRDEDQJSA-N 411.505 4.584 0 50 HJAA CCn1nc(C)c(CN(CCOC)C(=O)c2cccc(-c3cccc(C)c3)c2)c1C 824400749 RIHYPEFTFGMFNT-UHFFFAOYSA-N 405.542 4.784 0 50 HJAA CCOc1ccc(-n2nc3cc(C)c(NC(=O)CCc4ccccc4)cc3n2)cc1 1131946 ZKOOYGCJTQPLLP-UHFFFAOYSA-N 400.482 4.699 0 50 HJAA O=C(NC1CCCCCC1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 2780436 KGLNXHHLHALYQP-UHFFFAOYSA-N 408.449 4.929 0 50 HJAA Cc1c(Cl)c(C(F)(F)F)nn1CCC(=O)NCC12CC3CC(CC(C3)C1)C2 6526853 QYYWBQAWURXVSO-UHFFFAOYSA-N 403.876 4.586 0 50 HJAA COc1cc(C(=O)Nc2ccc3c(c2)COc2ccccc2O3)cc(OC)c1OC 6668568 RLKHJNBQNUKFPI-UHFFFAOYSA-N 407.422 4.649 0 50 HJAA O=C(NCc1cc(-c2ccccc2)[nH]n1)c1csc2nc(-c3ccc(F)cc3)cn12 11819831 YATWMJCTWXEJOY-UHFFFAOYSA-N 417.469 4.522 0 50 HJAA Cc1cccnc1C[C@@H](C)NC(=O)c1cccc(OC2CCN(C3CCCC3)CC2)c1 12448086 UHHZPQVTIWMGEN-HXUWFJFHSA-N 421.585 4.537 0 50 HJAA COc1ccc(CNc2cccc(CCN3CCCC3)c2)cc1OCc1cccnc1 225535766 KHGXQGRZSSIDTA-UHFFFAOYSA-N 417.553 4.920 0 50 HJAA C[C@@H]1CC[C@@H](c2ccccc2)N(S(=O)(=O)c2cccc(OC(F)(F)F)c2F)C1 1309485854 OQBOPMWNZIEUDG-HIFRSBDPSA-N 417.424 4.886 0 50 HJAA O=C(NCCc1c[nH]c2ccc(OCc3ccccc3)cc12)c1cncc2[nH]ccc12 1875316526 XCUXNUPMPYAROU-UHFFFAOYSA-N 410.477 4.596 0 50 HJAA CC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)c3ccc4ncccc4c3)C2)c2cccc(=O)n21 2356143664 RJXSALPPLXAHTA-DPLHUUCSSA-N 415.537 4.633 0 50 HJAA Cc1cc2c(cc1C)N[C@H](CC(=O)Nc1ccccc1SC(F)(F)F)C(=O)N2 856518 SNOTUZABHQHXGM-OAHLLOKOSA-N 409.433 4.677 0 50 HJAA O[C@H](COc1ccc(Br)cc1)CN(Cc1ccccc1)c1ccccc1 938381 DJULZTYWJOHOSU-NRFANRHFSA-N 412.327 4.896 0 50 HJAA O=C(NCc1ccccn1)c1cc(-c2ccc(Br)cc2)nc2ccccc12 1116798 HTOJNXMJGNBCTO-UHFFFAOYSA-N 418.294 4.989 0 50 HJAA Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1cccc(Br)c1 1185453 KDDRZMAPSOGPSM-UHFFFAOYSA-N 407.271 4.744 0 50 HJAA COc1ccc([C@@H]2[C@H](Oc3ccccc3C)C(=O)N2Cc2ccc(F)cc2)cc1OC 1444361 BIZKXKSWGKZWSD-RPWUZVMVSA-N 421.468 4.682 0 50 HJAA CN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)c1ccc(F)cc1 11759895 FUNWDEBUGVERHR-UHFFFAOYSA-N 422.466 4.871 0 50 HJAA Cc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(Cc2cccc(-n3cccn3)c2)C1 12300711 BPOIHWKDOKZBLJ-FQEVSTJZSA-N 420.532 4.951 0 50 HJAA Cc1cccc(C(=O)N(CC2CCN(Cc3ccccc3C)CC2)C[C@H]2CCCO2)c1 12709260 MVPISPWHTDMYJP-AREMUKBSSA-N 420.597 4.837 0 50 HJAA COc1ccccc1NC(=O)c1noc(C)c1COc1cccc(C(F)(F)F)c1 13640920 USHLORZXPKJVER-UHFFFAOYSA-N 406.360 4.842 0 50 HJAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)Cc2cccnc2)CC1 55120651 PNQNTXQCKAPKHQ-UHFFFAOYSA-N 400.570 4.699 0 50 HJAA Cc1cc(N2CC[C@]3(CCCN(Cc4ccc(F)cc4)C3=O)C2)c2ccccc2n1 72408916 IZIATSIXFQKLOC-RUZDIDTESA-N 403.501 4.701 0 50 HJAA CC(C)[C@@H](NC(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1)c1nc2ccccc2[nH]1 223220288 KKBHLTLPGRRCIA-MRXNPFEDSA-N 401.392 4.585 0 50 HJAA CCOc1ccccc1N1C(=O)[C@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C1=O 239432872 WSQCTQFTERXMRY-LIOHBJMPSA-N 423.512 5.328 0 50 HJAA Cn1ccnc1SCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@H]1c1ccco1 253393686 SOZAHZGXGPQMLJ-IHXGPHQQSA-N 422.510 4.521 0 50 HJAA O=C1C[C@@H](c2ccncc2)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1 253412693 RSZIQIMEVSHYGG-HNNXBMFYSA-N 419.820 4.655 0 50 HJAA biogenic Cc1ccc(NC(=O)NC[C@@H]2CCCN(C(=O)NCC3C[C@H](C)C[C@@H](C)C3)C2)cc1 1470751214 UHFZNDNUDIVFLN-AQNXPRMDSA-N 414.594 4.610 0 50 HJAA COc1cccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccc(F)cc2)c1 1775964931 MAEHHKRQCQHCGV-UHFFFAOYSA-N 401.441 4.617 0 50 HJAA C[C@@H](C[C@@H](C)NC(=O)c1ccc(CC2CC2)s1)NC(=O)[C@H](C)CC1CCCC1 2325853219 ILQYCVKIUOUVDA-IXDOHACOSA-N 404.620 4.930 0 50 HJAA O=C1N(Cc2ccccn2)CCC[C@]12CCCN2Cc1cccc(Cl)c1Cl 2356135176 SHIAZKOJTQWBSS-NRFANRHFSA-N 404.341 4.546 0 50 HJAA