smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(C)(C)C(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(Br)cc1 2908716 AVWZAPGYGZIYPF-UHFFFAOYSA-N 437.384 4.917 0 1 IJAF COc1ccc([C@@H]2C(=O)N(C3CCCCC3)CC(=O)N2[C@@H]2CCCc3ccccc32)cc1 3039853 QSAHCKNIUDKNSB-AOYPEHQESA-N 432.564 4.817 0 1 IJAF COc1ccc(CN(Cc2ccccc2)C(C)=O)cc1COc1ccc(NC(C)=O)cc1 13831052 ITBJKHXIZVIMPR-UHFFFAOYSA-N 432.520 4.781 0 1 IJAF Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2ccccc2)c(C)c1 43152878 AGWBORIZLLWBNO-FQEVSTJZSA-N 448.592 4.730 0 1 IJAF CCOC(=O)[C@H]1CS[C@H](c2ccc(C(F)(F)F)cc2)N1C(=O)/C=C/c1ccccc1 45301523 FUNNPPBGWDXMOW-XEFROOKYSA-N 435.467 4.925 0 1 IJAF O=S(=O)(Nc1cccc(F)c1CNCc1ccccn1)c1ccc(Cl)c(Cl)c1 45322297 SFSTZXHWSRLAIB-UHFFFAOYSA-N 440.327 4.618 0 1 IJAF COc1cc(/C=C/c2cc(O)c3c(c2)OCC3)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2 45366588 NATVWFRMTJXYMF-WPCAQGITSA-N 436.548 4.997 0 1 IJAF COc1c(-c2ccccc2)cccc1N(C[C@H]1CCCN1)C(=O)[C@H](C)Oc1ccccc1 45495977 LYMQRUIIBPEZDN-RBBKRZOGSA-N 430.548 4.915 0 1 IJAF O=C1N[C@@]2(C[C@@H]2c2ccc3cccc(OCc4ccccc4)c3n2)C(=O)N1C1CCCCC1 73224251 PDROFLHUFIBNSP-JIPXPUAJSA-N 441.531 4.924 0 1 IJAF COc1ccc(Oc2nc(NCc3ccccc3OC)nc(N3C[C@@H](C)C[C@H](C)C3)n2)cc1 82066067 SFPOHPUSNUNLMK-ROUUACIJSA-N 449.555 4.776 0 1 IJAF COc1ccc(CCNc2ncc(C(=O)N3CCCCC3)c(-c3cccc(C)c3)n2)cc1 82146823 WVYCLRFVVDXAEO-UHFFFAOYSA-N 430.552 4.741 0 1 IJAF Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)[C@H]1CCC[C@H](C2)N1 113219718 CEMKUBGZRHQMRM-AUSIDOKSSA-N 425.532 4.648 0 1 IJAF N#Cc1cc(COc2ccc3c(c2)cc2n3CCO[C@@H]2CC(=O)O)cc(OC(F)(F)F)c1 114901902 AATFDQYTMDDOJM-HXUWFJFHSA-N 446.381 4.537 0 1 IJAF CC(C)(C)c1[nH]nc2c1[C@@H](c1cccc3c1OCO3)N(c1ccc(-c3ccon3)cc1)C2=O 169696772 WGCFRXSUAXISFM-OAQYLSRUSA-N 442.475 4.841 0 1 IJAF CCc1nn(Cc2ccc(C(=O)Nc3ccc(Cl)c(F)c3)cc2)c(CC)c1CC(=O)O 169704026 ZEXRWJPDSOLLOV-UHFFFAOYSA-N 443.906 4.728 0 1 IJAF NCCC[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccsc3)n21 207220742 KEJAEPZICPHNOE-HNNXBMFYSA-N 435.471 4.806 0 1 IJAF CCOC(=O)c1cc(C(=O)c2cc(OC)c(OC)c(OC)c2)n2ccc3ccccc3c12 299821704 KLXOZLGEJLUTKF-UHFFFAOYSA-N 433.460 4.526 0 1 IJAF CCS(=O)(=O)c1ccccc1-c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 586922452 NEQGGZHEIYRYKW-UHFFFAOYSA-N 449.248 4.685 0 1 IJAF CCOc1cc(/C=C\c2nc3ccc([C@@H](N)N=O)cc3[nH]2)cc(Br)c1OC 586977705 HAJULMGJBHXMGC-OCTSTCLRSA-N 431.290 4.627 0 1 IJAF CN(C)S(=O)(=O)c1ccc2nc(-c3cc(-c4cccc(C=O)c4)ccc3Cl)[nH]c2c1 587049778 LJMUWWYGCHHVTL-UHFFFAOYSA-N 439.924 4.613 0 1 IJAF COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3cc(Br)cnc3[nH]2)c1 587147168 JMMZWLBWENYKBL-UHFFFAOYSA-N 442.244 4.900 0 1 IJAF COc1cc(F)ccc1-c1cccc(Cc2nc3ccc(CN4CCOCC4)cc3[nH]2)c1 587159805 ZOTJYZCZKZARON-UHFFFAOYSA-N 431.511 4.801 0 1 IJAF Cc1ccc2c(ccc3nc([C@]4(NC(=O)OC(C)(C)C)[C@H]5CCCO[C@H]5C4(C)C)[nH]c32)n1 587238608 FDCPCZIUISMHJT-CQSIOLINSA-N 436.556 4.975 0 1 IJAF Cc1oncc1C(=O)Nc1ccc(Cc2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)cc1 587244478 JONNSFORMHORLG-UHFFFAOYSA-N 438.491 4.534 0 1 IJAF CCOC(=O)CC[C@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339985 RNGDRMSCURRMFR-UKILVPOCSA-N 435.451 4.524 0 1 IJAF CC1=C(c2ccccc2)Oc2c(C(=O)O)cccc2[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587409110 PQUUKUBKSSKTLG-AREMUKBSSA-N 427.456 4.960 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)Nc2c(C(F)(F)F)cc(Cl)cc21 587463796 CFJVXDZJAVIOFJ-IBGZPJMESA-N 425.790 4.830 0 1 IJAF COC(=O)c1cc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)ccc1Br 587500724 VDIBCAPPHUZCNV-JOCHJYFZSA-N 429.310 4.995 0 1 IJAF Cc1ccc2nc(N3CCCCC3)c([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(=O)n2c1 587527360 UIPRBJJAVWGALZ-QFIPXVFZSA-N 443.547 4.579 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(Cl)cc1)c1cncnc1 587550002 UWADUKSOYXWBAI-QPPBQGQZSA-N 430.847 4.741 0 1 IJAF C[C@@]1(c2cccc(NC(=O)C(F)(F)F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587550659 VVGJBUFFNGWLFT-GCJKJVERSA-N 443.377 4.770 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1cccnc1)c1ccc(F)cc1F 587569308 PWLMBZNSKHWWIB-RCZVLFRGSA-N 431.394 4.971 0 1 IJAF Cc1cncc(Oc2cccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2)n1 587586857 KPEBSDBNAKLIIV-DHLKQENFSA-N 426.428 4.986 0 1 IJAF COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(Br)c1O 587681903 YHDPXPMXKXGMGW-VPTHRUTESA-N 445.126 4.689 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(OCc3nccn3C)cc2)N1 587754249 LAKOTCCIBMUJDU-RCDICMHDSA-N 444.348 4.698 0 1 IJAF CC(C)N1CCN(CCOC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1 618010335 TXHMUTJUAYNUOP-UHFFFAOYSA-N 446.639 4.846 0 1 IJAF CN(C)C12C[C@H](NC(=O)CN3CCCCC3)C([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2 653900960 WVLMLWVLAMYNNR-CIVVDIMJSA-N 445.651 4.639 0 1 IJAF COC(=O)c1ccc([C@]2(c3cccnc3Cl)c3cc(OC)ccc3CCN2C(C)C)o1 962085840 BOUAZFBOCVKMRR-DEOSSOPVSA-N 440.927 4.682 0 1 IJAF CC(=O)OC[C@]1(c2ccc(C)cc2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962645111 SAGOYWLHQWIGEF-XCZPVHLTSA-N 426.560 4.549 0 1 IJAF CSc1cc(Br)ccc1[C@@H]1N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962770880 UDBNBPXZCVUMQT-GDBMZVCRSA-N 430.289 4.906 0 1 IJAF Cc1cccc2c1[C@@]1(CC(=O)C[C@@H](C3CC3)C1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963862639 DDXQKOFUDZGOQA-MPCDZSKCSA-N 427.541 4.606 0 1 IJAF CS[C@@H]1CC(=O)CCCC(C)=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@@H](CC(C)C)NC(=O)[C@@]32C1=O 2356434457 SKBNNAZECLMWGM-BNVILKPYSA-N 431.642 4.736 0 1 IJAF CCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(C)=O)CC1(CCCCC1)O2 2489465 JCWASTNHDKSOEE-GGAORHGYSA-N 442.600 4.771 0 1 IJAF COc1cc2ncnc(Nc3cc(Br)cc(Br)c3)c2cc1OC 3815278 HAHWLTAMVXUGEZ-UHFFFAOYSA-N 439.107 4.916 0 1 IJAF COc1ccc(CCN2CCN(c3ccccc3OC)CC2)cc1OCCc1ccccc1 13795788 VMYVUXDFCVFDSX-UHFFFAOYSA-N 446.591 4.690 0 1 IJAF C[C@H]([C@@H]1CN(c2ccccc2)CCN1C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1 13863724 OYRXYIUNONBFEX-JPYJTQIMSA-N 446.422 4.738 0 1 IJAF CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCCc1ccc(C(F)(F)F)cc1 27101833 ADZXGGCHGTYWKD-KRWDZBQOSA-N 443.531 4.894 0 1 IJAF O=C1CC[C@](c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)CN1 40954345 RPIHNHCHUCLQRX-QHCPKHFHSA-N 427.386 4.509 0 1 IJAF COc1ccc(CCNc2ncc(C(=O)N3CCC(C)CC3)c(-c3ccc(F)cc3)n2)cc1 82141114 NQYVHNPDCJCNRS-UHFFFAOYSA-N 448.542 4.818 0 1 IJAF COC(=O)CC[C@H]1[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@H]2CC[C@H]1N2C 101100988 LUZGFXBPMLBLNA-ODAXIHTASA-N 429.507 4.875 0 1 IJAF C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3OC)ncc2Br)c1 143755954 FMTXHOXUJYVAMG-UHFFFAOYSA-N 440.301 4.859 0 1 IJAF COc1ccccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 148768771 VUVXJGVUKPHRAQ-UHFFFAOYSA-N 432.933 4.808 0 1 IJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nc1-c1cc(F)ccc1F 203332823 MQGKSKROFSUAOT-SFHVURJKSA-N 446.837 4.635 0 1 IJAF Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)ncn1 221399239 RZBDOVUMWNDQMO-UHFFFAOYSA-N 442.441 4.560 0 1 IJAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)C(F)F)n1)c1ccc(C(F)F)cc1F 226102046 VLOHNXLYDJXLOT-ISTVAULSSA-N 430.377 4.953 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@H]4CC[C@@H]5C[C@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 255210904 FWCXELAAYFYCSR-OBSGGRPJSA-N 432.645 4.765 0 1 IJAF CC1=C(c2ccc3nc(-c4ccccc4C(=O)c4cc(C)ccc4C)[nH]c3c2)NNC(=O)C1 586880917 CZVNSERQTKUPAP-UHFFFAOYSA-N 436.515 4.833 0 1 IJAF CCc1cc(O)nc(SCc2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)n1 586966508 GOYPOTJHYGVYHV-UHFFFAOYSA-N 449.252 4.574 0 1 IJAF CCOC(=O)Cc1ccc2nc(-c3cc(C(F)(F)F)ncc3Br)[nH]c2c1 587115807 BCWDXUGBVIWFCK-UHFFFAOYSA-N 428.208 4.512 0 1 IJAF O=C1C[C@@H](c2nc3ccc(OCc4ccccc4)cc3[nH]2)CN1Cc1ccc(F)cc1F 587149198 NFSAKGWMBFOPLT-GOSISDBHSA-N 433.458 4.936 0 1 IJAF O=C(O)CC[C@@]1(c2cc(F)cc(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336259 PZEHXFKJQBSCCY-VWNXMTODSA-N 442.389 4.929 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc3c(c1)OCO3)(c1oc3ccccc3c1N)O2 587389014 HTEAAJBGSXELOL-RUZDIDTESA-N 428.444 4.543 0 1 IJAF COc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cn1cccn1 587579913 FYRHOCWZGJUJBB-OZXSUGGESA-N 442.471 4.523 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)N(c1ccccc1)c1ccccc12 587586629 JAMBMCITTKMAOX-KCWPFWIISA-N 435.435 4.928 0 1 IJAF CC(C)(C)OC(=O)COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587594431 LAFJPIWYTADRMV-RDGATRHJSA-N 448.471 4.816 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12c1ccccc1Oc1cc(O)cc(O)c12 587612523 VPSRIVSMUIINCX-ZEQKJWHPSA-N 440.407 4.815 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(Br)ccc2N)N1 587677708 IQXKHBLNFSQAIW-XYZCENFISA-N 428.143 4.731 0 1 IJAF CCOC(=O)C[C@@]1(c2cccc(Cl)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587696230 DPWSMWOYNYQGLL-ODXCJYRJSA-N 440.740 4.973 0 1 IJAF CCOC(=C[C@@]1(C(F)(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21)OCC 587705076 LJALVAQXWDNZFU-MGPLVRAMSA-N 426.248 4.794 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cnc3ccccc3c2C(=O)O)N1 587777292 GONNLSJFRCTJHT-WIUDPPPLSA-N 429.289 4.632 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)([C@H]2CCC[C@H]2C(=O)O)N1 587828381 SIPSHWKQUKPMLF-QBCAUPEHSA-N 432.333 4.867 0 1 IJAF Nc1ccc(-c2cc(O)n(Cc3nc4ccccc4n3Cc3cccc(F)c3)c2O)cc1 587945058 KIYJMIINYLYHQL-UHFFFAOYSA-N 428.467 4.734 0 1 IJAF CCCn1cc([C@@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(C2CC2)n1 963189970 XSQQAEKNMSBDEG-KDOFPFPSSA-N 427.854 4.531 0 1 IJAF Cc1cc(N(Cc2ccc(NC(=O)CCCCN(C)C)cc2)CC(C)(C)C)nc(C)n1 1772626524 HVIDWCICBSEMRB-UHFFFAOYSA-N 425.621 4.817 0 1 IJAF CS(=O)(=O)c1ccc(-c2cn(-c3ccc(Cl)c(-c4ccccn4)c3)nn2)c(Cl)c1 1857563733 GQAKSCNOEGEOQU-UHFFFAOYSA-N 445.331 4.707 0 1 IJAF COC/C=C/C1=C(C)c2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC(CF)C2)cc1 1857574424 IUUIMBVXEBTHCZ-JNMYPXEXSA-N 439.527 4.782 0 1 IJAF CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C4CC4)ccc3s1)CCNC2 1857608635 FZMCQSVBEXFCFJ-UHFFFAOYSA-N 440.638 4.875 0 1 IJAF COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CNC(=O)NC(C)C)C=C3C)o2)cc1 2356696252 PSNFPSWTIKERKN-VWPQPMDRSA-N 440.588 4.850 0 1 IJAF CCOC(=O)Cc1ccc(Nc2nc3cc(-c4ccccc4C)sc3c(=O)n2C)cc1 61929259 AZKIDUJKWVLLGW-UHFFFAOYSA-N 433.533 4.820 0 3 IJAF COc1ccc([C@H]2C[C@H](c3ccc(OCc4ccccc4)cc3)n3nc(N)nc3N2)cc1 2472327 LJMVMBUQIYPDMW-DHIUTWEWSA-N 427.508 4.594 0 1 IJAF CC(=O)N1C(=O)C(=Cc2ccccc2)c2cc3c(cc21)N(C(C)=O)C(=O)C3=Cc1ccccc1 3845096 JQHRAXLVFNGNQX-UHFFFAOYSA-N 448.478 4.554 0 1 IJAF biogenic Nc1nc(N)c(-c2ccc(NCc3ccnc(Cl)c3)cc2)c(COCc2ccccc2)n1 13685995 HVKOXQJDFNUOSJ-UHFFFAOYSA-N 446.942 4.685 0 1 IJAF C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2Cc1ccccc1I 13740367 KGTFDUZBEQXSEP-OREJSRFESA-N 433.333 4.721 0 1 IJAF CNc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 13740852 QUUYXXXDMOJYBU-UHFFFAOYSA-N 425.504 4.860 0 1 IJAF CN1Cc2c(NS(C)(=O)=O)cccc2[C@@H](c2ccccc2)N=C1CCc1ccccc1 26571009 RXZZKYZHXILSFV-RUZDIDTESA-N 433.577 4.624 0 1 IJAF CN(CCF)C(=O)c1cc2ccccc2c(-c2ccccc2I)n1 40829323 LFVJMFQMHNDNDX-UHFFFAOYSA-N 434.252 4.548 0 1 IJAF O=C(Nc1cccc(Br)c1)Nc1cccn(Cc2ccccc2Cl)c1=O 64527585 XHKWPBNILHLDFJ-UHFFFAOYSA-N 432.705 4.957 0 1 IJAF CCOP(=O)(OCC)[C@H](NC(=O)COc1ccc(Cl)cc1)c1ccc(OC)cc1 73219201 JDFUQLBHZOAXOQ-FQEVSTJZSA-N 441.848 4.809 0 1 IJAF CCCC[C@H](CC)CNC(=O)[C@@H]1C[C@H](O)CN1c1nc(-c2ccc(Cl)cc2)cs1 82194448 IHJNCTQWPMURHT-QSFXBCCZSA-N 436.021 4.736 0 1 IJAF CCCCNC(=O)[C@H]1C[C@H](OCCCC)CN1C(=O)c1cccc(Oc2ccccc2)c1 82198769 AHHFCYGGIUMMAC-BJKOFHAPSA-N 438.568 4.795 0 1 IJAF Cc1ccc2nc(C(F)(F)F)c(C(=O)NCc3ncc(C(F)(F)F)cc3Cl)n2c1 84739187 ADZBSGJBPPHHGO-UHFFFAOYSA-N 436.743 4.659 0 1 IJAF CC(C)[C@@H](NC(=O)CCc1ccc(F)cc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1 95580266 VLVKSKNOZUFXCR-XMMPIXPASA-N 444.978 4.959 0 1 IJAF COc1cccc(NC(=O)N2[C@@H]3CNC[C@H]2[C@H]3c2ccc(/C=C/c3ccccc3)cc2)c1 100109528 BQBVGLZEGFOZCZ-BSFXEBOCSA-N 425.532 4.837 0 1 IJAF Cc1onc(-c2ccc(Cl)cc2)c1COc1ccc(C(=O)N[C@@H](C)C(F)(F)F)cn1 141353168 QRGPVEFHPQKWBK-LBPRGKRZSA-N 439.821 4.958 0 1 IJAF CCc1nn(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c(C)c1CC(=O)O 168908067 IOTGFQAPWAHTDB-UHFFFAOYSA-N 445.441 4.700 0 1 IJAF Cc1sc(NC(=O)N2CCCN(C(=O)C3CCC(F)(F)CC3)CC2)nc1C(C)(C)C 169311176 JUETVMMUVQMEHY-UHFFFAOYSA-N 442.576 4.641 0 1 IJAF OCc1cc([C@@H](O)CNCCc2ccc(Nc3ccc4ccccc4c3)cc2)ccc1O 169351226 HCPGXIFXBIUTHG-MHZLTWQESA-N 428.532 4.647 0 1 IJAF Cc1ccc(C(=O)COC(=O)c2ccc(-n3c(O)c4c(c3O)C[C@H](C)CC4)cc2)cc1C 169718862 CAJGTHOEXXTONF-OAHLLOKOSA-N 433.504 4.670 0 1 IJAF C[C@@H](NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1)c1ccccc1 212163161 ZDFIHAXIOGQUQN-MRXNPFEDSA-N 448.523 4.571 0 1 IJAF O=C1Nc2cccc(Br)c2[C@]12O[C@@H](COc1ccccc1)CC1=CCC[C@H]12 254014705 ZPWDCEMCHPKMTR-YVHKJVDXSA-N 426.310 4.801 0 1 IJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3ccc4ncccc4c3[nH]2)C[C@H]2CCCC[C@@H]21 586962132 UTQMQYFLLBICMP-XGRCMKMKSA-N 432.549 4.806 0 1 IJAF COC(=O)c1ccc2nc(-c3cc(Br)cnc3NCc3ccccc3)[nH]c2c1 587001152 TYJOGWDWHFMRCE-UHFFFAOYSA-N 437.297 4.786 0 1 IJAF Brc1ccc2cc(-c3nc4cccc(I)c4[nH]3)cn2c1 587006053 GHQNVUCANZCLSG-UHFFFAOYSA-N 438.066 4.850 0 1 IJAF O=C1c2ccc(O)cc2OC2(CC(c3ncc4c(Cl)nccn34)C2)[C@H]1c1ccc(F)cc1 587329584 LOCNXDSBMGRJSQ-YZGIJOFESA-N 449.869 4.903 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(Br)c2c(c1)CCO2 587546102 NSFYCOPQQNLHGZ-AVRDEDQJSA-N 439.261 4.793 0 1 IJAF C[C@]1(c2ncc(Br)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569129 OZAXSKRXQYDRLD-UZLBHIALSA-N 430.229 4.566 0 1 IJAF C[C@@]1(c2cc(Br)ncc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587571308 QFIPFNCNDRGVAQ-XLIONFOSSA-N 430.229 4.566 0 1 IJAF Cn1cc(-c2cc3ccccn3c2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1 587587331 MGQXWNJQUCVEAL-BKMJKUGQSA-N 437.455 4.748 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12[C@H]1CC[C@H]2CN(Cc2ccccc2)C1 587598609 XJTPNZZFFIUNMH-SKPFHBQLSA-N 427.500 4.635 0 1 IJAF Cc1c([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)nnn1-c1cccc(Cl)c1 587698070 HMXVLVVAJYHTML-GIPWTMENSA-N 449.755 4.928 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(-c3ccccc3)nc3ncccn23)N1 587773457 ITTAAIKBXJPNEC-RNODOKPDSA-N 437.316 4.922 0 1 IJAF COc1ccc2cc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(OC)nc2c1 587775868 AIMRXSXQXXIHIP-GIPWTMENSA-N 431.305 4.777 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2 618004618 PZNPHSFXILSZTM-XMAVXYCYSA-N 432.645 4.765 0 1 IJAF CCc1nn2c(-c3cc(F)cc(F)c3)c(-c3cc(OC)c(OC)c(OC)c3)nc2s1 653773276 XQGGBEGGAHKLKY-UHFFFAOYSA-N 431.464 4.991 0 1 IJAF CSc1ccccc1CC[C@@]1(c2c(C)cccc2C)N[C@H](C(=O)O)Cc2c1nn(C)c2C 962707209 IEDUFFKPCNXAOL-LVXARBLLSA-N 449.620 4.543 0 1 IJAF C[C@@]1(Cc2nsc(NC(=O)c3ccc(F)cc3)n2)c2c(F)cccc2C[C@@H]2CCCN21 963096730 GJDRGYPOCSQWPR-GAJHUEQPSA-N 440.519 4.547 0 1 IJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@](CC(F)(F)F)(C2CC2)N1C(=O)c1ccccc1 963414372 KFNXDPSLBTVDQG-CVDCTZTESA-N 442.437 4.877 0 1 IJAF Cc1ccc([C@@H](NC(=O)C2CCN(CCCOc3ccccc3)CC2)c2ccccn2)cc1 61906893 ZUTZAJKZFMLOOR-HHHXNRCGSA-N 443.591 4.777 0 3 IJAF CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCc1ccccc1OC 767617 QPNUWVFFGKGXEF-ZCYQVOJMSA-N 430.504 4.502 0 1 IJAF CCOc1ccc(CCNC(=O)[C@@H]2C(c3ccccc3OCC)=NO[C@@H]2c2ccoc2)cc1 771432 CLAMDXJUMYYURP-ILBGXUMGSA-N 448.519 4.528 0 1 IJAF CCCCc1c(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)nc2ccccc2[n+]1[O-] 1540860 VFSBBJXSKRSCGM-UHFFFAOYSA-N 436.519 4.649 0 1 IJAF CC(C)c1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4207163 LUUCHGBTJYFPDB-VCHRRKICSA-N 440.971 4.975 0 1 IJAF CCN1CC[C@]2(c3cccc(O)c3)Cc3[nH]c(C(=O)N(C(C)C)C(C)C)c(C)c3C[C@H]2C1 26750821 ZVRPBAYLTRVIMH-KDYSTLNUSA-N 437.628 4.666 0 1 IJAF CCOC(=O)CNC(=O)Nc1ccc(OCCn2c3ccccc3c3ccccc32)cc1 28818359 ROOFDEFVLJSWOA-UHFFFAOYSA-N 431.492 4.558 0 1 IJAF O=C1O[C@@H](c2ccc3ccccc3n2)CN1C1CCN(Cc2cc3ccccc3[nH]2)CC1 28892489 QWIGSVRSLFXCCC-RUZDIDTESA-N 426.520 4.874 0 1 IJAF Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)[nH]n2)ccc1OC(C)(C)C(=O)O 40872869 IFNFZYFWAKNNLC-UHFFFAOYSA-N 449.551 4.855 0 1 IJAF CC[C@H](C(=O)OC[C@]1(CO)C/C(=C/c2cccc(C(F)(F)F)c2)C(=O)O1)c1ccccc1 40893835 RGAHVFHIOCJMLU-NVXUGEICSA-N 448.437 4.504 0 1 IJAF CN1CCN(c2ccnc3ccc(NC(=O)N(C)c4ccc(Cl)c(Cl)c4)cc23)CC1 45228876 VFRZMGULSUYNLS-UHFFFAOYSA-N 444.366 4.962 0 1 IJAF COc1ccc(-c2ccc(NC(=O)c3cccc(F)c3)cc2)cc1CN1CCCN(C)CC1 45229744 IWTWIMSRHMFMOS-UHFFFAOYSA-N 447.554 4.891 0 1 IJAF Cc1ccc(C(=O)Nc2ccccc2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1 49419271 UCLFQWJFRASMCJ-UHFFFAOYSA-N 435.491 4.702 0 1 IJAF O=S(=O)(NC[C@@H](c1ccccc1)N1CCCCCC1)c1cc(Cl)cc(Cl)c1 58487264 ZIJBDKVFXXBXSL-FQEVSTJZSA-N 427.397 4.889 0 1 IJAF CCOC(=O)N1N=C(c2ccc(C(F)(F)F)cc2)NN=C1c1ccc(C(F)(F)F)cc1 71257161 UPNPCXVRTKTQCC-UHFFFAOYSA-N 444.335 4.809 0 1 IJAF CCNc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1 71316702 VGMFSXIEWAKOFX-UHFFFAOYSA-N 438.475 4.873 0 1 IJAF CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(-c5cccnc5)cc4)ncc3c2)ccn1 73292713 GKKSHWWDZSJINW-UHFFFAOYSA-N 448.486 4.982 0 1 IJAF O=C(NCc1ccccc1C(F)(F)F)c1cnc(N2CCCC2)nc1-c1ccc(F)cc1 82136337 OEBIIYHMEGSUAY-UHFFFAOYSA-N 444.432 4.832 0 1 IJAF CC(C)n1ccc2cc(S(=O)(=O)c3ccc4c(c3)c3c(n4C)C[C@@H]4CC[C@H]3N4)ccc21 96175259 HXXHCSQSWMUQQH-LAUBAEHRSA-N 433.577 4.896 0 1 IJAF C[C@]1(O)CC[C@@H]2[C@]34CCC[C@](C)(C(=O)OC3)[C@@H]4CC[C@@]2(C)[C@H]1Cc1cc(O)ccc1O 140355359 PRLHXGOJZIVTIS-HRLGVSDOSA-N 428.569 4.567 0 1 IJAF CCc1ccc([C@H]2C[C@@H](C(=O)Nc3ccccc3)CN(C(=O)c3scnc3C)C2)cc1 204893783 FOOYAKJFNSHGKI-LEWJYISDSA-N 433.577 4.899 0 1 IJAF O=S(=O)(Nc1ncc[nH]1)c1ccc2c([C@H]3CCCN3Cc3ccccc3)cccc2c1 261159979 QSCXJPOZWJXDLQ-HSZRJFAPSA-N 432.549 4.701 0 1 IJAF CC(C)Cn1c(SCc2nc3cnncc3[nH]2)nnc1-c1ccc(Cl)cc1Cl 586965804 YNQIJFZLQZNLHA-UHFFFAOYSA-N 434.356 4.867 0 1 IJAF FC(F)(F)c1ccn(CCc2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)n1 587118177 KEVZFJMBNCYWQO-UHFFFAOYSA-N 427.146 4.802 0 1 IJAF COC(=O)c1cc2nc(-c3sc(-c4ccc(OC(F)(F)F)cc4)nc3C)[nH]c2cn1 587122828 YUKVGEOXQVKELF-UHFFFAOYSA-N 434.399 4.742 0 1 IJAF CCCCNS(=O)(=O)c1ccc2nc(/C=C/c3c(F)c(F)c(F)c(F)c3F)[nH]c2c1 587133783 COHPNVLKVXSQEQ-FNORWQNLSA-N 445.413 4.507 0 1 IJAF CC(C)(C)OC(=O)N1C[C@@H]2C[C@]3(Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)[C@H]2C1 587341333 WDNLCRLVUBFCFE-HKJGNESLSA-N 439.483 4.516 0 1 IJAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)-c2cnc(O)c(C(N)=O)c2CC3)c1 587363077 NQJSOKTYGKYJAA-UHFFFAOYSA-N 437.455 4.622 0 1 IJAF COc1cc2c3c(c1)O[C@]1(c4ccccc4Oc4ccc([C@H](C)C(=O)O)cc41)[C@@H](C2)C3=O 587454634 VDHVEKNBPWUDPL-RHYZYYMOSA-N 428.440 4.680 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)Nc2cc(Br)c(Cl)cc21 587459431 WTVAORLBTQJBSZ-IBGZPJMESA-N 436.689 4.573 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)N(Cc2ccccc2F)c2ccccc21 587469409 ZNZZTCUPYXVTPR-AREMUKBSSA-N 431.463 4.891 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2cccc(CO)n2)cc1 587585253 BUKGLURQLJEJAL-JYFHCDHNSA-N 425.440 4.649 0 1 IJAF O=C(O)c1cc([C@]2(C3CCCCC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c[nH]1 587591230 VESHSAHVLVASOO-BWKNWUBXSA-N 433.460 4.856 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Cl)c3ccccc3n(C)c2=O)N1 587703802 HKUKYSVFAIJEMR-APBUJDDRSA-N 435.724 4.717 0 1 IJAF CCCN1CCN(c2ccccc2[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1 587764054 BQUQWAXNVQLQLH-HJPURHCSSA-N 446.408 4.744 0 1 IJAF CC(=O)Nc1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1 653883105 KOCGSQKBNAQPDU-UHFFFAOYSA-N 436.383 4.933 0 1 IJAF CC[C@H]1Nc2ccccc2NC2=C1[C@@]1(CC(C)(C)C2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963521298 AZFLLKKMWCGKDO-AIFCEMJISA-N 447.579 4.885 0 1 IJAF CCNC1=N[C@H](c2ccc(F)cc2)C(C(=O)OC)=C(C)N1Cc1ccccc1C(F)(F)F 199430898 XKKUOESDMONLGH-HXUWFJFHSA-N 449.448 4.814 0 3 IJAF CCOc1cccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2ccccc2F)c1 767899 QLDFQNOWQPOPFD-UKILVPOCSA-N 432.495 4.675 0 1 IJAF O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)c(Cl)c2)nc1C(F)(F)F 3947935 JOBKFJOPMWJCEM-UHFFFAOYSA-N 449.260 4.702 0 1 IJAF COC(=O)c1sc2nc(CN3CCC[C@H](C)C3)ccc2c1NC(=O)c1ccc(C)s1 12155180 KONNWOXJAFWQSU-ZDUSSCGKSA-N 443.594 4.937 0 1 IJAF O=C(OCCCc1ccc(Cl)cc1)[C@@H]1CCCN1C(=O)NC12CC3CC(CC(C3)C1)C2 13441717 HYLQSQKXEPXKBJ-LFCNWEHWSA-N 445.003 4.959 0 1 IJAF CCN1CCN(Oc2ccc(NC(=O)c3ccc(C4CCCCC4)cc3)cc2OC)CC1 40567158 VNAJGUDWCHCOPK-UHFFFAOYSA-N 437.584 4.927 0 1 IJAF O=C(Nc1ccccc1)C1CCN(c2ncc(-c3ccc4c(c3)OCCCO4)s2)CC1 66148175 JLTGWNGXPNHIFU-UHFFFAOYSA-N 435.549 4.827 0 1 IJAF COc1ccccc1CCNc1ncc(C(=O)N[C@@H]2CCCC[C@H]2C)c(-c2ccco2)n1 82142137 FBBGVKOEIXSZQB-YLJYHZDGSA-N 434.540 4.708 0 1 IJAF COc1cc(-c2nc(N3CCCC3)ncc2-c2nc(C)c(C)s2)cc(OC)c1OC 82219796 UCRPBFFDIJJWHY-UHFFFAOYSA-N 426.542 4.510 0 1 IJAF CC[C@@H](C)OC(=O)Nc1c(C)nnn1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1 95577042 TZOHCHAUSXOVJF-OAHLLOKOSA-N 434.496 4.706 0 1 IJAF O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccc(F)cn4)ccn23)c1 139549137 DCZBPNBODJYQFH-UHFFFAOYSA-N 429.377 4.886 0 1 IJAF CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2cc(OC)ccc2n1 141861022 SUVBBDVKWJSHLL-UHFFFAOYSA-N 448.914 4.593 0 1 IJAF CCCCNC(=O)[C@H]1CCCN1C(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1 206900917 GNFUTWQIBJQXNX-LJQANCHMSA-N 435.351 4.887 0 1 IJAF COc1ccc(C(=O)N2CCc3c(c(-c4ccc(F)cc4)nn3Cc3ccccc3)C2)cc1 218911624 JLSBYPJDVZCFLF-UHFFFAOYSA-N 441.506 4.945 0 1 IJAF COC(=O)c1cc2nc([C@@H](O)c3ccccc3Cl)[nH]c2c(F)c1Nc1ccccc1 587057780 DOMMOPMLQPBIPI-FQEVSTJZSA-N 425.847 4.967 0 1 IJAF COc1cc2nc(C3(OCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC3)[nH]c2cc1F 587092748 XQFDVHXLTYDWAT-UHFFFAOYSA-N 447.429 4.516 0 1 IJAF CC(C)(C)CC(=O)Nc1cccc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c1 587242737 YPNNHZVLEQXWHT-UHFFFAOYSA-N 430.512 4.664 0 1 IJAF Cn1cc([C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1C=O 587337596 BOOYVOMPQHPSRD-VPUSJEBWSA-N 441.458 4.985 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc2c(cc1Br)OCO2 587539613 FRXMKQRKELQZSP-RXVVDRJESA-N 441.233 4.586 0 1 IJAF O=Cc1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1Br 587540780 RACYYMUHFMUAGO-DYESRHJHSA-N 425.234 4.670 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccncc1)c1cc(F)ccc1F 587555953 HYBGWNCBNBYZEU-WIOPSUGQSA-N 431.394 4.971 0 1 IJAF COc1ccc([C@@]2(C3CCOCC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587609606 OGJULRXPBLDZCE-BVAGGSTKSA-N 432.472 4.685 0 1 IJAF COc1ccc([C@@]2(CC(=O)C(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587723894 YMPDTWLPMSVSRT-BIBXISHDSA-N 442.275 4.599 0 1 IJAF COc1ccccc1-c1nn(C)cc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587762442 DTQABRKVIJTPPK-QKVFXAPYSA-N 430.321 4.621 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCN(C(=O)OC(C)(C)C)CC2)N1 587769827 QWGJZVDZSZSAEN-RBZFPXEDSA-N 427.358 4.739 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)COc1cc(F)ccc1F 587865149 RHVUANHAKRZZTN-UHFFFAOYSA-N 426.341 4.965 0 1 IJAF CC1(C)[C@H](OCc2ccccc2)C[C@]12c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N21 962664211 KKBMYLZDBNAOBN-XCRWMPKNSA-N 430.548 4.544 0 1 IJAF COc1cccc2occ([C@H]3NCC4(CCOCC4)c4cc(C(F)(F)F)ccc43)c(=O)c12 962955463 MNPXFMWNLICIRF-NRFANRHFSA-N 445.437 4.561 0 1 IJAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](Cc2ccncc2)(c2ccccc2Cl)N1 962969383 QLPXITCQROTNDH-PGRDOPGGSA-N 449.284 4.752 0 1 IJAF Cc1cc([C@@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c(C)n1CCCc1ccccc1 963223587 BKSBEECGDYNWGN-SXOMAYOGSA-N 439.559 4.974 0 1 IJAF COc1c(Cc2cccc(C)c2C)cc(=O)n2c1SC[C@H]2c1nc(-c2ccccc2)no1 1857564774 HJZBTPNRQBPIKG-FQEVSTJZSA-N 445.544 4.810 0 1 IJAF C[C@@H]1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)C[C@H](O)C[C@@](C)(O)CO 2356549924 MFJFGVYYYBRESE-MBATTXTPSA-N 434.661 4.757 0 1 IJAF CC[C@@H]1CC[C@H](C2=CCN=C2)[C@@H]([C@H](CC(=O)CCc2ccc(O)c(OC)c2)OC(C)=O)C1 2356864677 VYBFPATYRJOATK-FHJKJHCTSA-N 441.568 4.678 0 1 IJAF Cc1oc(-c2cccc(Cl)c2)nc1C[S@](=O)CC(=O)NCc1ccc(Cl)cc1 20241458 DXUQTTVQRDYFNH-MUUNZHRXSA-N 437.348 4.522 0 1 IJAF CC(C)[C@H](CO)Nc1nc(Nc2cccc(-c3cccnc3)c2)c2ncn(C(C)C)c2n1 40391583 FBTDRPQMCLZOAY-FQEVSTJZSA-N 431.544 4.642 0 1 IJAF Cc1ccc([C@H](Nc2nsnc2Nc2cccc(C(=O)N(C)C)c2O)C(C)(C)C)o1 40848876 QPFHUUXBBCZCOF-KRWDZBQOSA-N 429.546 4.790 0 1 IJAF CCCC[C@H](Nc1nc(-c2ccccc2OC)cs1)C(=O)NCCOc1ccccc1 82195655 AZYMBFUFQMCJED-FQEVSTJZSA-N 439.581 4.985 0 1 IJAF CN1c2ccc(-c3cccc(F)c3)cc2[C@H]2[C@H](CCN2C(=O)c2ccccc2F)[C@H]1CO 95599744 GKEXEEJLCYEBRL-NIJXNBFTSA-N 434.486 4.646 0 1 IJAF CC(C)(C)[C@@H]1C=C(C(=O)O)[C@H](c2ccc(Cl)c(Cl)c2)N1S(=O)(=O)C(C)(C)C 150205794 DAJUZASZLURWJJ-HOTGVXAUSA-N 434.385 4.904 0 1 IJAF CS(=O)(=O)Nc1ccc(Nc2nccn3cc(-c4ccc5ccccc5c4)nc23)cc1 206587388 GOBJXRHRSCMIHC-UHFFFAOYSA-N 429.505 4.665 0 1 IJAF 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CCc1cnc(-c2cnc(NCC3CC3)nc2-c2cc(OC)c(OC)c(OC)c2)s1 82166857 JDDZWJFHHLISKQ-UHFFFAOYSA-N 426.542 4.677 0 1 IJAF O=C(NC[C@@H]1CCCO1)[C@@H]1CCCN1c1nc(-c2ccc(Oc3ccccc3)cc2)cs1 82194177 LKYOEOQUMMROAR-GMAHTHKFSA-N 449.576 4.866 0 1 IJAF NCc1ccc(C(=O)Nc2ccncc2)cc1-c1cccc(C(=O)OC2CCCCC2)c1 96286491 YQBULWCIBBOJTL-UHFFFAOYSA-N 429.520 4.949 0 1 IJAF COc1ccccc1OCCN1C[C@@H](CCOc2ccc3c(c2)[nH]c2ccccc23)OC1=O 96939547 PDTLLRFLPUTRCD-LJQANCHMSA-N 446.503 4.998 0 1 IJAF Cc1ncccc1Oc1ncnc(O[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)O[C@@H](C)C2CC2)c1C 103229863 FDSDOZCPFJXOEY-IJXRJRJASA-N 438.528 4.590 0 1 IJAF CC1=Nc2ncnn2[C@H](c2cc(Br)ccc2F)/C1=C(\O)OC1CCCCC1 104060307 MZJIAEWNLJCHLA-GROYHEBESA-N 435.297 4.994 0 1 IJAF O=S1(=O)NC(O)=CN1c1csc(-c2cccc(NC3CCCCC3)c2)c1Cl 169719920 YRUAOZHEEUFLPD-UHFFFAOYSA-N 425.963 4.824 0 1 IJAF COc1ccc2ncc(S(=O)(=O)c3cc(F)cc(F)c3)c(N3CCC(C)CC3)c2c1 201535423 WVDLZASARSVEIX-UHFFFAOYSA-N 432.492 4.591 0 1 IJAF CSc1cccc(NC(=O)CCn2c(C)c3cnn(-c4ccccc4)c(=O)c3c2C)c1 299870551 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433.460 4.520 0 1 IJAF CCOc1ccc(-c2nc3sccn3c2[C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587453643 RPJAWTMCDHJMQK-UZUQRXQVSA-N 432.501 4.959 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(c2cc(F)ccc2F)N1 587719557 QDKZIXAJWXFUAT-DGIBIBHMSA-N 428.248 4.509 0 1 IJAF Cc1c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2n1CC(=O)O 587755299 OPIXMIUQEGTHMJ-FIKIJFGZSA-N 431.305 4.560 0 1 IJAF COc1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1cccn1 587756841 FWLAGESBQGZPDK-FPTDNZKUSA-N 444.348 4.639 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCc3nccn3C)cc2)N1 587756929 SYSQGLXSCDLVGL-LRTDBIEQSA-N 430.321 4.524 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C2)N1 587773779 KYQMVFBAEKCKAH-HWXRSXNUSA-N 439.369 4.595 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)([C@H]2CCC[C@H]2C(=O)O)N1 587828029 QYLLSCAIYBWRNO-QBCAUPEHSA-N 432.333 4.867 0 1 IJAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@H]1c1cnnn1Cc1ccccc1 961752364 VOTZFGJQSUWKLI-DEOSSOPVSA-N 445.567 4.567 0 1 IJAF 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CCOC(=O)c1ccc(NC(=O)C(=O)c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1 45339721 BEZZFUHZRPNCIK-UHFFFAOYSA-N 444.462 4.827 0 1 IJAF CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O 58632835 ZSTFWXWLAGSUTP-RJQIIPCNSA-N 430.670 4.907 0 1 IJAF in-vitro CCN1CCC(Nc2ccc3c(c2)/C(=C(\c2ncc(C)[nH]2)c2ccccc2F)C(=O)N3)CC1 84742018 IQCIFDSCWKQXJA-WCWDXBQESA-N 445.542 4.665 0 1 IJAF COc1ccccc1OCCNC[C@@H](O)CCCCOc1cccc2[nH]c3ccccc3c12 96939443 YDPPGQYSCUFJMI-FQEVSTJZSA-N 448.563 4.908 0 1 IJAF Cc1ccc(-c2cc(C(=O)N[C@H](C)c3cnccn3)cc(N3C(=O)OC[C@H]3C(C)C)c2)cc1 113543239 PXQNUEJJIJCDAS-KOSHJBKYSA-N 444.535 4.924 0 1 IJAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NC3CCCCC3)c2n1 207617169 DIBCUQSRSKMAFL-UHFFFAOYSA-N 429.528 4.922 0 1 IJAF in-vitro CC(C)(C)OC(=O)N1CCC(N(C(=O)c2cc(F)c(-c3cnco3)c(F)c2)C2CC2)CC1 223652056 UUDBALLSTXOORY-UHFFFAOYSA-N 447.482 4.624 0 1 IJAF Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C\c1nc2c(S)nc(S)nc2[nH]1 587086331 GBWZYISATNHZBU-SREVYHEPSA-N 449.392 4.961 0 1 IJAF O=C(c1cc(Cl)cc(Br)c1)c1c(CO)oc2cc(Br)cnc12 587273744 OTOYFJNLEYFFFE-UHFFFAOYSA-N 445.494 4.730 0 1 IJAF CC(C)(C)OC(=O)NC[C@]1(C2CCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335600 KPKWYOVVCDIVLZ-PXDATVDWSA-N 441.499 4.954 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1cc(Cl)c(Cl)cc12 587703446 YSZPTCLXHRLXGK-SKLCBMLGSA-N 430.104 4.625 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc3c(c2)CCO3)(C(F)(F)F)N1 587710383 SELFWCOWUPNVGJ-MGNBDDOMSA-N 430.239 4.863 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(=O)NC2CCCCCCC2)N1 587749679 PZRGZPIYTZGTQN-SZNDQCEHSA-N 425.386 4.957 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3cc(C(=O)O)ccn3)cc2)N1 587773956 SSFPSMOIJUAXSD-GTJPDFRWSA-N 441.300 4.972 0 1 IJAF CCOC(=O)c1[nH]c2c(c1C)[C@@]1(CCC2)N[C@H](C)Cc2ccc(F)c(Br)c21 587792590 PHEBJIVHKJQYEY-WSVYEEACSA-N 435.337 4.516 0 1 IJAF CCOC(=O)c1ccc(NC(=S)n2nc(-c3ccccc3C(F)(F)F)cc2OC)cc1 587864983 XMDMWVXXQHCNSL-UHFFFAOYSA-N 449.454 4.999 0 1 IJAF COc1ccc(-c2ccc(-c3nc4ccc(Br)nc4[nH]3)c(O)c2)cc1OC 587927600 SHKPFFNAVXYHCK-UHFFFAOYSA-N 426.270 4.777 0 1 IJAF CCOC(=O)CCC[C@]1(c2ccccc2OC)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962616485 AEMVBZGOEJXXEU-QYBDOPJKSA-N 441.568 4.566 0 1 IJAF COc1cc2c(cc1OC)[C@]1(CCCOc3cc(Br)ccc31)N(C)[C@@H](C)C2 962626665 FYYXNJOIOZQQHE-RCDICMHDSA-N 432.358 4.759 0 1 IJAF CCOC(=O)c1ccc([C@@H]2CCC[C@@]3(C2)c2c(ccc(OC)c2OC)C[C@H](C)N3C)o1 962639119 XZMZRWDZBZPGHK-LAVPKYONSA-N 427.541 4.903 0 1 IJAF Cc1cccc(C(=O)[C@H](C)[C@]2(c3cccc(C)c3)NCCc3ccc(C(=O)N(C)C)cc32)c1 962929998 JTIDJKOUPHINBG-KCWXNJEJSA-N 440.587 4.914 0 1 IJAF CCN(CC)C(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F 1857751013 YZBMQWQUEIRJSD-UHFFFAOYSA-N 448.226 4.934 0 1 IJAF CC=C(C)C(=O)O[C@@H]1C=C(C(=O)OC)[C@H](CCC2=CCOC2=O)[C@@]2(C)CCCC(C)(C)[C@H]12 2356669867 QRURQHMRWODLAF-KKPNIWNPSA-N 444.568 4.690 0 1 IJAF O=C(NCc1ccccc1)[C@H](c1ccccc1)n1c(=O)c(-c2ccco2)nc2ccccc21 95567167 UNGGSKKLRRXJRQ-VWLOTQADSA-N 435.483 4.562 0 3 IJAF COc1ccc(-c2nc3n(c2-c2ccc(OC)cc2)Cc2cnnn2-c2ccccc2-3)cc1 209983516 JIUMVPBLMURZRY-UHFFFAOYSA-N 435.487 4.844 0 3 IJAF CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4054608 CCTSERHYRCBKLR-ARNLJNQMSA-N 448.950 4.986 0 1 IJAF CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccc(OC)c(OC)c1)CCCCC3 28968865 FFKCNARCPCGPQH-UHFFFAOYSA-N 435.524 4.650 0 1 IJAF COc1ccc(-c2nc3ccc(I)cn3c2NC2CCCC2)cc1O 43077314 IIWMLNISKPWOSN-UHFFFAOYSA-N 449.292 4.675 0 1 IJAF C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3O 64624808 UCVRZTRGVBWBPR-QGLFLVSTSA-N 434.661 4.591 0 1 IJAF in-vitro COc1cc2nc(NCCCCCO)nc(NCc3cccc4ccccc34)c2cc1OC 82119924 JAOCCSNNQFKLGF-UHFFFAOYSA-N 446.551 4.987 0 1 IJAF O=C(NCc1cccc(C(F)(F)F)c1)c1cnc(N2CCCC2)nc1-c1ccc(F)cc1 82141392 KPIIAYBBFXCLAE-UHFFFAOYSA-N 444.432 4.832 0 1 IJAF Cc1ccc(-c2n[nH]c(SCCCN3CCN(c4cccc(Cl)c4)CC3)n2)cc1 96934135 KGAOUCBNSMRNSQ-UHFFFAOYSA-N 428.005 4.738 0 1 IJAF CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](Cc1ncc[nH]1)(C3)C2 101453961 UJHNVCVIRYXRRA-MKEOWFAKSA-N 427.976 4.774 0 1 IJAF Cc1ccc([C@@H]2SCC(=O)N2NC(=O)[C@@H](C)Oc2cc(Cl)c(Cl)cc2Cl)o1 103191558 HSCXOZFRQIUQGN-XLFHBGCDSA-N 449.743 4.621 0 1 IJAF O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCC2CC2)c(-c2ccc(C(F)(F)F)cc2)c1 103247917 ASKWEGSYUJLCPQ-WOJBJXKFSA-N 434.458 4.590 0 1 IJAF C=CC(=O)N1CCC(Oc2cc3c(Nc4ccccc4Cl)ncnc3cc2OC)CC1 141044419 XBBMNEGDQMSNQC-UHFFFAOYSA-N 438.915 4.591 0 1 IJAF NC(=O)c1cc(F)cc2nc(-c3ccc(-c4cccc(NC(=O)C5CC5)c4)cc3F)[nH]c12 474609906 XABHJEQROUAOAK-UHFFFAOYSA-N 432.430 4.623 0 1 IJAF Cc1nccc2[nH]c(C[C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)nc12 586995799 IOBVRZYJCIHVPM-MRXNPFEDSA-N 445.361 4.707 0 1 IJAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3ccc(C(=O)OC)cc3[nH]2)c1C 587165813 KWAXKPXIILIFCE-UHFFFAOYSA-N 449.482 4.685 0 1 IJAF CC(C)[C@@H](c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1)N(C)C 587199142 XEYZAWFEKSHHNS-SFHVURJKSA-N 440.491 4.641 0 1 IJAF Cc1cc(Cl)cc(Cl)c1OCC(=O)c1c(CO)oc2cc(Br)cnc12 587277084 YXTCHZLCWPCGRL-UHFFFAOYSA-N 445.096 4.960 0 1 IJAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)c1ccccc1O[C@@H]2c1ccc(O)cc1 587536958 ZLKFCQVEVNFDGN-KAYWLYCHSA-N 426.468 4.992 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(Cc1ccc(Cl)c(Cl)c1)C(=O)O 587542750 JFIUZJUUEYBRIJ-GCJKJVERSA-N 445.254 4.727 0 1 IJAF O=C(O)COc1ccc2ccccc2c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598994 ZNKHQKHNGQUCQX-JYFHCDHNSA-N 442.423 4.712 0 1 IJAF C[C@@]1(C23C[C@H]4C[C@@H](CC(C(=O)O)(C4)C2)C3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610119 PUCOPFQQQJPYKY-VQSZAGEXSA-N 434.488 4.784 0 1 IJAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(C)oc3C)c(=O)c3ccccc23)c(O)c1 587666068 ZKZDBKZXSNDITR-UHFFFAOYSA-N 431.492 4.514 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](C(=O)c2ccccc2Br)N1 587679647 RHWRMTANICMEQP-FVMDXXJSSA-N 427.111 4.809 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCC(=O)NC(C)(C)C)cc2)N1 587758012 WFZIFZQKJYZSAU-ASSNKEHSSA-N 449.364 4.505 0 1 IJAF CCCN1C=C(C(=O)O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587772574 VZCCPLDOJZZGDA-MCMMXHMISA-N 445.332 4.565 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1c(O)cccc12 587836095 ZMAAIICQIQSXNQ-SPSFWMDKSA-N 438.296 4.664 0 1 IJAF O=C(/C=C/c1cccnc1)NCCCCCc1cn(-c2ccccc2-c2ccccc2)nn1 653702442 QXPHTSXTCFFING-WUKNDPDISA-N 437.547 4.872 0 1 IJAF C[C@H](C(=O)Nc1cccc(-c2cn(CC(=O)O)nn2)c1)c1ccc(-c2ccccc2)c(F)c1 653833336 DMTIPYFAQSPPCA-INIZCTEOSA-N 444.466 4.578 0 1 IJAF CCc1ccccc1[C@@]1([C@@H]2CCC[C@H]2C(=O)O)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962559096 BIEFXPDMVJDBHP-SGXHZLQQSA-N 437.580 4.887 0 1 IJAF c1ccc(N2CCN3[C@@H](Cc4ccccc4[C@@]3(CC3OCCO3)C3CCCCC3)C2)cc1 962639641 LOHKUWUUASSKJV-LBNVMWSVSA-N 432.608 4.972 0 1 IJAF CCCCCc1ccc([C@@]2(c3cccc(OC)n3)N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1 962900477 IPVWBJBEMTYSJL-WNCULLNHSA-N 448.538 4.853 0 1 IJAF CN1[C@H](c2ccccc2)C[C@@]2(C[C@@H]1c1ccccc1)N[C@H](C(=O)O)Cc1cc(F)ccc12 962901924 LURBJGRPUSRTEG-CLPFNFTISA-N 430.523 4.828 0 1 IJAF Cc1c([C@@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)c2ccccn2c1CCc1ccncc1 963034834 VPNXSTNCSWSHBJ-WTYVLRPYSA-N 436.559 4.571 0 1 IJAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@H](c2ccc(O)c(C(F)(F)F)c2)N1 963190770 WULLFGCORLNCNF-UKRRQHHQSA-N 439.739 4.772 0 1 IJAF Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cn(C)nc3C(F)F)cc2)n[nH]1 1857557359 YLKRWCZKELVYTC-IAGOWNOFSA-N 441.482 4.684 0 1 IJAF Nc1[nH]c(=Nc2ccccc2)sc1-c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1 1857612297 LKYYKXSIKSPTNV-UHFFFAOYSA-N 445.935 4.910 0 1 IJAF COc1cc(N(CC(C)C)c2cccc(C(F)(F)F)c2)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O 1857612639 PJPJSGOVYWATRK-IRXDYDNUSA-N 436.430 4.807 0 1 IJAF O=C(c1nnc2ccc(Cl)cn12)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1 1857616823 QSJRCRMGTMAKFY-ZSOGYDGISA-N 434.849 4.667 0 1 IJAF CC1(C)C[C@@H](N(Cc2ccccc2)C(=O)c2ccccc2F)c2cc(C(N)=O)ccc2O1 758432 KVOOLKWRUWBXEF-JOCHJYFZSA-N 432.495 4.869 0 1 IJAF CCCC[C@H](NC(=O)OCC(C)(C)c1ccccc1)C(=O)C(=O)N[C@H](C)c1ccccc1 28387707 NTPPZLBAUWCCNL-KNQAVFIVSA-N 438.568 4.696 0 1 IJAF COCCNCc1ccc(-c2ccccc2CNC2CCN(Cc3ccccc3)CC2)cc1 45323935 XVKKFKSBTFNFJN-UHFFFAOYSA-N 443.635 4.844 0 1 IJAF Clc1ccc(-c2[nH]nc(C3CCN(Cc4ccncc4)CC3)c2-c2ccncn2)cc1 49071216 IZRFLJUDLAUAAE-UHFFFAOYSA-N 430.943 4.962 0 1 IJAF COc1ccc(-c2nc3c(NC[C@H](C)c4ccccc4)ncnc3n2C[C@H]2CCCO2)cc1 82187727 GNQGXDIVNYMMMU-PGRDOPGGSA-N 443.551 4.897 0 1 IJAF CCOC(=O)c1cc(C)nc(Oc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)c1 96271589 OJLAREQGQWVPGM-UHFFFAOYSA-N 446.912 4.813 0 1 IJAF O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1 103254105 JFBUVUMKVOWQCY-UHFFFAOYSA-N 435.487 4.552 0 1 IJAF O=C(CN1CCCC1)NCc1cnc(Oc2ccc3c(c2)CC[C@H](c2ccccc2)O3)s1 145592009 JJMALNUNKLAYCQ-JOCHJYFZSA-N 449.576 4.714 0 1 IJAF CCOC(=O)OC[C@@H]1O[C@H](c2ccccc2)C=C[C@H]1Oc1ccc2oc(=O)cc(C)c2c1 254010789 SPJFYKLOOCXPLT-WWNPGLIZSA-N 436.460 4.718 0 1 IJAF C[C@H](C1=NC[C@H](C)CC1=O)[C@H]1CC[C@@]2(C)[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@@H]4[C@H]3CC[C@]12C 255262958 RPQBLCPGCSXJCO-RSNMTKRVSA-N 427.629 4.871 0 1 IJAF Cc1c(Br)ccc2nc(-c3sccc3S(=O)(=O)Nc3cccnc3)[nH]c12 586954265 YDXDCGRMZRSMLL-UHFFFAOYSA-N 449.355 4.558 0 1 IJAF CN1C(=O)[C@H](c2cc3c4c(cccc4n2)CC3)C(=O)[C@H]2c3c[nH]c4cccc(c34)C[C@H]2C1(C)C 587211365 FAKLUJNIFHGPAA-JSRBVGTNSA-N 449.554 4.674 0 1 IJAF O=C1Oc2ccccc2C(=O)[C@@H]1[C@@H](c1ccccc1)[C@@H](O)c1cc2c3c(cccc3n1)CC2 587216867 OZWZBFGRKYQXDL-OBDYRVMHSA-N 435.479 4.569 0 1 IJAF C[C@]1(c2ccc(N3CCOCC3)s2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587378514 VYNWIGXMXWLUIX-ISKFKSNPSA-N 439.508 4.704 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)[C@H](c2ccccc2)Oc2cc(OC)ccc21 587478764 IEMHYBALLGTEHY-RPLLCQBOSA-N 444.483 4.917 0 1 IJAF C[C@]1(c2ccc(Br)cc2N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587539408 ILXBKLUENZILEW-GHTZIAJQSA-N 426.266 4.614 0 1 IJAF C[C@H]1CN(c2ccc(F)cc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C[C@@H](C)O1 587574172 ZEVGXYLECGRWSQ-WYQLOTSKSA-N 449.478 4.848 0 1 IJAF CC[C@@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587584551 YGINHGBGVONPTC-BXEPQMNJSA-N 439.508 4.902 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12C[C@@H]1CC[C@H](C2)N1Cc1ccccc1 587587239 LUEIGCZWOPCIBG-GJFZNNMDSA-N 427.500 4.920 0 1 IJAF CC(C)CCN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587592034 HDYOZPVKUNCQHN-ATIYNZHBSA-N 429.472 4.642 0 1 IJAF CCOC(=O)[C@H](Cc1ccc(C)cc1)[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587597547 QWWAQPOXFUYGNV-XAXKJMDRSA-N 446.499 4.843 0 1 IJAF COC(=O)c1cc(Cl)ccc1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587701335 XCPZJDNXNIUVIV-APBUJDDRSA-N 426.713 4.826 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C2=COCC2)(C(F)(F)Br)N1 587702640 DSNQCZULOWRAFT-RMLUDKJBSA-N 441.085 4.610 0 1 IJAF C[C@]1(CCC(=O)c2ccc(Cl)cc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962996663 QDJXXYFMIQSQSZ-FOIQADDNSA-N 428.262 4.749 0 1 IJAF O=c1nc(N2CCOCC2)oc2c(-c3ccc(Cl)cc3)c(OCc3ccccc3)ccc12 1772580463 JCUJDLGLKKSDKD-UHFFFAOYSA-N 448.906 4.924 0 1 IJAF Cn1cc(/C=C(\CC(=O)O)[C@H]2Nc3ccccc3S2)c(-c2ccc3c(c2)OCCCO3)n1 1857606390 DTRAZKKBWOQKGH-VLSFKVKESA-N 449.532 4.650 0 1 IJAF O=C(Nc1ncc(CCCO)s1)c1ccc(CNc2ccccc2C(F)(F)F)cc1 1857773820 CORXDZZRQNBTBN-UHFFFAOYSA-N 435.471 4.951 0 1 IJAF O=c1c2ccccc2nc(SCc2cn(-c3ccccc3)nn2)n1-c1ccc(Cl)cc1 1857774564 UQCZODVJLFFNCY-UHFFFAOYSA-N 445.935 4.912 0 1 IJAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@](C)(O)CO2 2356486782 DONLQZCYNNQRBN-FQQOHQGNSA-N 432.645 4.909 0 1 IJAF COC(=O)Nc1csc2c(c1=O)[C@H](C=CCCC(C)=CC(=O)O)[C@@H]1[C@@H](C)CC[C@H]1C2 2356544676 YGEMPDIMQSTDKH-ZFCANOHDSA-N 431.554 4.956 0 1 IJAF C[C@H](CCc1ccc(F)cc1)NC[C@@H](O)COc1ccc(CCOCC2CCC2)cc1 25967451 CGLAXSYMFVYKRL-CJFMBICVSA-N 429.576 4.536 0 1 IJAF CC(C)c1cc(-c2ccncc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O 28369821 ADTZUMLDSSYLMA-LGQHIAMJSA-N 438.499 4.537 0 1 IJAF COc1cc2c(cc1OC)-c1cc(N(c3c(C)cc(C)cc3C)C(C)C)nc(=O)n1CC2 29241191 IGMDVVVLOVIMLY-UHFFFAOYSA-N 433.552 4.955 0 1 IJAF CC(C)=CC(=O)N[C@@H]1CC2=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1O 39013678 DYWKDRVBLDKWSU-UGNLMWPZSA-N 442.688 4.937 0 1 IJAF biogenic N=C(N)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=N)N)cc5s4)cc3)sc2c1 96909280 VTQIOVYNCOWCDV-UHFFFAOYSA-N 428.546 4.808 0 1 IJAF CCOC(=O)c1cc(-c2ccc(OC)c(O)c2)c(-c2cc(OC)c(OC)c(OC)c2)s1 137956161 JSIAWVXDQBOEJY-UHFFFAOYSA-N 444.505 4.999 0 1 IJAF Cc1nn(Cc2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2Cl)c(C)c1CC(=O)O 169703169 QOZVPBORZWFQKG-UHFFFAOYSA-N 436.899 4.562 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@]3(O)[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 255278212 WWHAXDOZLPIUEY-DGIIISDZSA-N 430.629 4.829 0 1 IJAF Cc1ccc([C@H](C)[C@@H](O)c2nc3c(Br)cnc(Br)c3[nH]2)cc1 586891057 SBRLVCHGUGITPI-LKFCYVNXSA-N 425.124 4.628 0 1 IJAF Clc1cccc(OCc2ccc(-c3nc4cc(-n5cnnn5)ccc4[nH]3)o2)c1Cl 587056405 NOGJFOSRAIIBGW-UHFFFAOYSA-N 427.251 4.684 0 1 IJAF COc1cccc(N2CCC3(CC2)Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)c1 587346606 SDAPXHHSWHAQNR-XMMPIXPASA-N 433.479 4.938 0 1 IJAF O=C(O)c1cncc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)c1 587587329 NPWRISBELLWAIT-RDGATRHJSA-N 439.423 4.855 0 1 IJAF COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(Br)c1 587676068 FBUCGOIFXCANGW-VVVCHXIZSA-N 429.127 4.983 0 1 IJAF COc1cccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1OCC(F)F 587718877 OYDGWFLMNPSIFO-YPMLDQLKSA-N 430.264 4.864 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(=O)Nc2ccc(F)cc2F)N1 587724751 LZXXDVCNDSDNCV-APBUJDDRSA-N 427.264 4.645 0 1 IJAF Cc1ccc(NC(=O)[C@H](N=O)[C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)c1 587742362 KTGZNRXGKBUZKW-LPLGYCIKSA-N 448.336 4.728 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(NC(=O)NC3CC3)cc2)N1 587744627 RZRYYDSAQJWFPV-LAJNKCICSA-N 432.337 4.670 0 1 IJAF COc1ccc(-c2ncc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cn2)cc1 587772723 GJHHOKCGHYABNU-ODXCJYRJSA-N 428.305 4.677 0 1 IJAF COc1cc(C[C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OC 587804087 AOTBYFHDLQTLOJ-XUSGNXJCSA-N 438.337 4.606 0 1 IJAF CC(C)c1ccccc1NC(=O)C[C@@]1(C)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962666090 MHYGUVBZIAHYDS-SVBPBHIXSA-N 445.563 4.701 0 1 IJAF COc1cccc2cc3c(nc12)[C@@](C[C@@H](C)C(=O)O)(c1cccc(C(F)(F)F)c1)NCC3 963036683 OCLIQUSKWZZAPZ-QKFKETGDSA-N 444.453 4.762 0 1 IJAF COc1cccc2cc3c(nc12)[C@@](C)(C[C@](N)(c1ccc(C)cc1)C(F)(F)F)NCC3 963055678 JPERIIBTWUDCMN-PKTZIBPZSA-N 429.486 4.719 0 1 IJAF CC(=O)Oc1ccccc1[C@@]1(c2ccccc2Br)NCCc2c(C)ccnc21 963071045 IXQTVEKXAFRGIA-HSZRJFAPSA-N 437.337 4.515 0 1 IJAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc(O)nc2cc(Br)ccc12 1857760344 JPNWRNAZHYKQOT-UHFFFAOYSA-N 427.176 4.854 0 1 IJAF C[C@@]12C(=O)N(c3ccc(F)cc3)C(=O)N1[C@@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1 15935632 FSXLMLPLWNKEFS-HUBRGWSESA-N 428.463 4.900 0 3 IJAF C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NN1C(=O)CS[C@@H]1c1ccc(Cl)cc1 1863299 HZCQMBRMJMLBOO-MLCYQJTMSA-N 445.755 4.720 0 1 IJAF Cn1nc(-c2ccccc2F)c2cc(C(=O)NCCCN3CCc4ccccc4C3)sc21 9693088 CIVKYRPIWYUIHM-UHFFFAOYSA-N 448.567 4.619 0 1 IJAF CNc1ccccc1N1CCN(CCCCCC(=O)N[C@@H]2CCCc3ccccc32)CC1 14976000 MOARTSKNGANIHC-XMMPIXPASA-N 434.628 4.605 0 1 IJAF CCCC(=O)N[C@H]1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21 29038598 NDJMUWDIDQMYFY-QHCPKHFHSA-N 448.636 4.565 0 1 IJAF O=C1CN2C(Cl)(Cl)[C@@]2(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F 31851214 OUFFKFFCHBPRPT-SIHBAMTISA-N 435.660 4.940 0 1 IJAF CCN1CCC(N(Cc2ccc(Br)cc2)C(=O)NCc2ccc(F)cc2)CC1 49069835 XOVGHKMTNDYUQV-UHFFFAOYSA-N 448.380 4.784 0 1 IJAF CCN(CC)CCCOc1c(OC)ccc2nc3c(cc12)CCc1cc2c(cc1-3)OCO2 84704887 YBXAKGZFCNKNRG-UHFFFAOYSA-N 434.536 4.848 0 1 IJAF N[C@H](COc1cncc(-c2ccc3c(c2)[C@H](C2CC2)C(=O)N3)c1)Cc1c[nH]c2ccccc12 96308839 JHQZSPAWMMVUEC-FNZWTVRRSA-N 438.531 4.624 0 1 IJAF Cc1onc(-c2ccccc2)c1COc1ncc(C(=O)NC(C)C)cc1Br 143376789 QMSWOISULDKCKC-UHFFFAOYSA-N 430.302 4.525 0 1 IJAF O=C(NCc1cnc(Oc2ccc3c(c2)CC[C@H](c2ccccc2)O3)s1)c1ccno1 169710491 MCSWVLVRZYZFBU-LJQANCHMSA-N 433.489 4.920 0 1 IJAF Cc1ccccc1C[C@H](N)CNc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3 223673946 HLJUNQUIHAWJKD-IBGZPJMESA-N 429.593 4.922 0 1 IJAF Fc1cc(-c2ccc(N3CCOCC3)nc2)cn2c(Cc3ccc4ncccc4c3)cnc12 473124730 OLMUTDTXCLHHHG-UHFFFAOYSA-N 439.494 4.511 0 1 IJAF CC(C)n1c(-c2nc3cc(F)c(C(=O)O)cc3[nH]2)cc(Br)c1Br 587004949 FTGMRBCCNOSDOE-UHFFFAOYSA-N 445.086 4.975 0 1 IJAF Cc1nc2[nH]c(-c3csc(Nc4cccc5ncccc45)n3)nc2cc1Br 587018387 YGMQMLZVVNBQGH-UHFFFAOYSA-N 437.326 5.444 0 1 IJAF O=C(Cc1ccsc1)N1[C@H](c2nc3ccnc(Br)c3[nH]2)C[C@H]2CCCC[C@@H]21 587025966 JKUBORQAACTCBD-KBMXLJTQSA-N 445.386 4.857 0 1 IJAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3cc(F)cc(C(=O)O)c3[nH]1)N2 587030736 HRMJLFFEMDQJLZ-JHFYRWCBSA-N 432.502 4.527 0 1 IJAF CCCCNS(=O)(=O)c1ccc2nc(-c3cc(NC(=O)C(C)C)ccc3Cl)[nH]c2c1 587050207 WFEPCJDRWNWUBM-UHFFFAOYSA-N 448.976 4.556 0 1 IJAF C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4ccc(-c5ccc(N)c(N)c5)cc4[nH]3)cc2N1 587125787 UWVBYQXNCJQYAA-MLCYQJTMSA-N 427.434 4.565 0 1 IJAF COc1cncc2nc([C@H](C)N(C)C(=O)OCC3c4ccccc4-c4ccccc43)[nH]c12 587199515 GKESKBDODFASQK-HNNXBMFYSA-N 428.492 4.908 0 1 IJAF CC(C)(C)OC(=O)NC1(c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)CCC(=O)CC1 587233851 FHURDFCWAULJTD-UHFFFAOYSA-N 433.508 4.657 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(CCOC[C@@H]2OCc2ccccc2)[C@@H]1c1ccc(F)cc1 587358259 PWSFUAKTGFIMDV-GSLIJJQTSA-N 434.463 4.635 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1ccc(OC(F)(F)F)c(Br)c1)[C@@H](C2)C3=O 587421779 LYJLOMLEKAFIEQ-GTNSWQLSSA-N 429.188 4.845 0 1 IJAF O=C(Nc1ccc(Br)cc1)c1c(C(F)(F)F)[nH]c2c(C(=O)O)cccc12 587637352 HCGPKWSUSAPXKC-UHFFFAOYSA-N 427.176 4.900 0 1 IJAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(C)cc3)c(=O)c3ccccc23)c(O)c1 587664853 KCWYDIBITPXAKO-UHFFFAOYSA-N 427.504 4.612 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@H]2CNC(=O)OC(C)(C)C)N1 587739591 BKHIAKWJVFROHB-TUXXCZFBSA-N 427.358 4.643 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ccc(C(N)=O)cc3)o2)N1 587746759 HWLJHWSDQZDVOL-PRWKNARSSA-N 429.289 4.571 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccn2-c2ccc3c(c2)OCO3)N1 587756635 SPCADBNNIXEZCA-QKVFXAPYSA-N 429.289 4.731 0 1 IJAF CC(=O)Oc1cccc2ccc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)nc12 587777294 GPMMEALFSJODSS-FIKIJFGZSA-N 429.289 4.685 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(CCC(=O)c2ccccc2)N1 587829609 RLCKUFPCCLPURS-JLCFBVMHSA-N 448.332 4.846 0 1 IJAF CCOC(=O)Nc1snc(C)c1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587854024 BAXOBKCAMWRGER-NIVTXAMTSA-N 442.354 4.719 0 1 IJAF COC(=O)[C@]1(c2c(Cl)ccc(F)c2Cl)c2cc(OC)ccc2CCN1C(C)C 962096227 XSVNSWKOYJYCBC-OAQYLSRUSA-N 426.315 4.824 0 1 IJAF Cc1nc([C@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)ccc1Br 962633215 GFUVJXFBDWXKQB-GBXCKJPGSA-N 434.381 4.989 0 1 IJAF COc1ccc(S(=O)(=O)Nc2cccc([C@]3(C)NCCc4c3sc(C)c4C)c2)cc1 963010229 MKXDKSNAMLDQJM-QHCPKHFHSA-N 442.606 4.584 0 1 IJAF CCOC(=O)C[C@]1(c2c(F)c(F)c(F)c(F)c2F)c2ccc(F)cc2C[C@@H]2CCCN21 963108081 OGRYJNYTXABIKG-WHEQGISXSA-N 443.387 4.739 0 1 IJAF COc1c(O)ccc(CCC(=O)C[C@@H](O)CCC2CCCC2)c1-c1ccc(CN)cc1 2356360556 ISHQXDHRWKGMAM-QFIPXVFZSA-N 425.569 4.750 0 1 IJAF CC[C@@H]1C=C[C@H](c2cc[nH]c2)[C@H]([C@H](CC(=O)CCc2ccc(O)c(OC)c2)OC(C)=O)C1 2356360671 LGXLXUYPOPORDV-RXFVGMGFSA-N 439.552 4.939 0 1 IJAF CCOC(=O)c1cc(-c2sc(NC(=O)c3ccccc3)nc2C)n(Cc2ccccc2)n1 61931516 SFOMKKHGXOBXBO-UHFFFAOYSA-N 446.532 4.792 0 3 IJAF CC[C@H](C)NC(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1Cl 2909387 KBVKEMBZGYVTED-JTQLQIEISA-N 442.393 4.761 0 1 IJAF O=C(NCC/C=C/c1ccccc1)c1ccccc1CN[C@@H]1CCc2cc(O)ccc2C1 13589130 ONWAMWHXBYSLRY-GZKVFJCDSA-N 426.560 4.873 0 1 IJAF O=C(CCCN1CCC(OC(=O)[C@@](O)(c2ccccc2)C2CCCC2)CC1)c1ccccc1 17249783 ZSCNBQKDQRJBRQ-MUUNZHRXSA-N 449.591 4.735 0 1 IJAF COc1ccc(CCC(C)(C)N)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12 28567820 QOCLBFVPBRJSKH-UHFFFAOYSA-N 438.482 4.720 0 1 IJAF CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2cccc(C(F)(F)F)c2)n3C)ccn1 40395392 NIYVAWAYJCPRAH-UHFFFAOYSA-N 441.413 4.883 0 1 IJAF O=C1NCc2ccc3c(c21)C[C@H](N(CCCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3 45335614 UTCHHJRKMDMXSK-NRFANRHFSA-N 447.554 4.589 0 1 IJAF COc1ccc([C@@H]2ON=C(c3ccc(C4=NO[C@@H](c5ccc(OC)cc5)O4)cc3)O2)cc1 48998887 RSJUVIQBXCXTMO-ZEQRLZLVSA-N 432.432 4.518 0 1 IJAF COc1ccc([C@@H]2[C@H](Cc3cccs3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 71330254 ZWYPIGPVXXEPBX-SIKLNZKXSA-N 439.533 4.729 0 1 IJAF Cc1ccccc1CNc1ncnc2c1nc(-c1cccc(O)c1)n2CC[C@@H]1CCCN1C 82180146 QUDJTPQJAOPZGJ-NRFANRHFSA-N 442.567 4.604 0 1 IJAF Cc1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(CCC(F)(F)F)C[C@@H]34)cc2)c1 95874593 MGHIWFJUGJUZFB-KMDXXIMOSA-N 432.530 4.839 0 1 IJAF CCN(CC)C[C@@H](O)CN(Cc1ccc(Cl)cc1)Cc1cc2ccccc2nc1OC 96939080 MSXITZFHBUNLBP-HSZRJFAPSA-N 442.003 4.602 0 1 IJAF O=C(C1CCCCC1)N1C[C@H](n2cc(-c3ccc(F)cc3)nn2)[C@H](O)C[C@H]1c1ccccc1 195468096 CINQELKUZLUFRY-CCDWMCETSA-N 448.542 4.540 0 1 IJAF Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(OCCCO)c(C(=O)O)c2)c1 211107726 VEDRKDZDLLUMAL-UHFFFAOYSA-N 447.413 4.674 0 1 IJAF CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1cc(-c2ccc3c(c2)OCO3)nc2ccc(OC)cc12 261122684 JTIOYXKZXOONCA-GOWCODRESA-N 446.547 4.793 0 1 IJAF COc1ccc2c(OC)ccc([C@@H]3CC(c4cc5ccccc5o4)=NN3C(N)=S)c2c1 261156357 PZPMHPACLMJROT-FQEVSTJZSA-N 431.517 4.998 0 1 IJAF CCCCCCC1=NO[C@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)N[C@H]1CCCCNC1=O 299880291 MAOXBIYFTKMFGB-YTFSRNRJSA-N 427.589 4.609 0 1 IJAF Cc1cc(C(=O)N2CC[C@]3(C[C@H](C)N(C(=O)OCC(C)(C)C)C3)C[C@H]2C)cc2c[nH]nc12 473147552 FSHHIYCYKBYPLX-FUMQJTLXSA-N 440.588 4.759 0 1 IJAF Cc1onc(-c2nc3cc(CN4CCOCC4)ccc3[nH]2)c1COc1ccccc1Cl 587063476 NYPBCPNLGARMFM-UHFFFAOYSA-N 438.915 4.591 0 1 IJAF Fc1c(Br)cc2nc(Cn3nc(C(F)(F)F)c4c3CCCC4)[nH]c2c1F 587120102 RBGPUFQQBBEJIC-UHFFFAOYSA-N 435.194 4.746 0 1 IJAF COc1cc(-c2nc3cccc(OCc4ccccc4)c3[nH]2)ccc1OCC(=O)NC(C)C 587222407 JSNAUNOOXDCSBM-UHFFFAOYSA-N 445.519 4.721 0 1 IJAF COc1ccc(-c2nnc(-c3ccc4nc(-c5cccc(NC(N)=O)c5C)[nH]c4c3)o2)cc1 587238080 AQUMUWXYZSSZEJ-UHFFFAOYSA-N 440.463 4.755 0 1 IJAF Nc1ccc([C@@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1N 587341413 YPSLMCKINNAMBE-XNMGPUDCSA-N 440.474 4.998 0 1 IJAF CCOC(=O)CC[C@]1(c2ccc(Br)cc2)CC(=O)c2cc(C)cc(N)c2O1 587371228 JLSNFHDCHIILEF-OAQYLSRUSA-N 432.314 4.544 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1ccc(OC(=O)Nc4ccccc4)c(OC)c1)[C@@H](C2)C3=O 587433231 PAVKWPFROSGUAL-UUOWRZLLSA-N 431.444 4.803 0 1 IJAF COC(=O)CC[C@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587547898 NYIZUOJRZFBMSD-ZJSXRUAMSA-N 438.863 4.856 0 1 IJAF CC(C)(C)OC(=O)N1CCC[C@H]([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1 587581966 JYZLGWVFULKYIQ-ZCPGDWHISA-N 439.508 4.760 0 1 IJAF CC1(C)CN(C(=O)OC(C)(C)C)C[C@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587582913 PEQWIPQYXJRSSH-DFBJGRDBSA-N 439.508 4.760 0 1 IJAF O=C(O)COc1ccc2ccccc2c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598989 ZNKHQKHNGQUCQX-BVAGGSTKSA-N 442.423 4.712 0 1 IJAF O=C(c1ccc(COc2cccc(Cl)c2)cc1)n1ncc2ccc(Cl)cc2c1=O 587652119 WPECXWWWTDHLJB-UHFFFAOYSA-N 425.271 4.971 0 1 IJAF CN1C(=O)C[C@@H]2CN[C@H](c3c(C(F)(F)F)ccc(Br)c3F)c3cccc1c32 963034283 YKUJRRZAOCHYKG-LZVRBXCZSA-N 443.238 4.750 0 1 IJAF Cc1cccc(C(=O)Nc2cccc([C@H](C)N3CCC(C(=O)NC4CCCCC4)CC3)c2)n1 1772641336 SUBDSXJJYOIKCK-FQEVSTJZSA-N 448.611 4.864 0 1 IJAF Nc1ccc(C(=O)CC[C@@H]2CNCC=C(COC(=O)c3ccc4ccccc4c3)C2)cc1 1857601292 UYHMGPXHADFCID-IBGZPJMESA-N 428.532 4.778 0 1 IJAF O=C(Nc1ccccc1)[C@H]1CSc2c(O)c(Cc3cccc4ccccc34)cc(=O)n21 1857608054 IIAJURRAIACIAN-OAQYLSRUSA-N 428.513 4.583 0 1 IJAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356487325 WWHAXDOZLPIUEY-JHYRNZERSA-N 430.629 4.829 0 1 IJAF CSCC[C@H](C(=O)NC(C)(C)C)n1c(-c2cccc(NC(C)=O)c2)nc2ccccc21 95604857 VVLJPTPNLTYROS-OAQYLSRUSA-N 438.597 4.871 0 3 IJAF CC(C)OC(=O)[C@@H](Cc1ccccc1)N[C@H](/C=C/c1ccccc1)[C@@H](O)Cc1ccccc1 199724664 CIHMHKJHKFWMQB-UGRSGMSJSA-N 443.587 4.825 0 3 IJAF O=C(NCCC1=CCCCC1)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21 15959376 KLGDUVLGRKMZRB-NOZRDPDXSA-N 425.532 4.645 0 1 IJAF biogenic CCCCCNC(=O)C[C@]1(C)[C@@H](OC(C)=O)CC[C@H]1[C@H]1CCc2cc(OC)ccc2C1 28369118 MPTDUUYLRVUCQH-KYFHRZRWSA-N 429.601 4.845 0 1 IJAF COC(=O)c1ccc(NC(=O)c2sc3cc(C(=N)NC(C)C)ccc3c2Cl)cc1 28469074 KQWAPNANMJQRGO-UHFFFAOYSA-N 429.929 4.917 0 1 IJAF COCc1ccsc1C(=CCCN1CCCC[C@H]1C(=O)O)c1sccc1COC 28565531 HADTVGVRRSSNMG-IBGZPJMESA-N 435.611 4.863 0 1 IJAF O=S(=O)(NC[C@@H](c1ccccc1)N1CCCCCC1)c1ccc(Cl)cc1Cl 64277726 YLQQOTSPLJIVLY-IBGZPJMESA-N 427.397 4.889 0 1 IJAF CCC[C@@H](Oc1cnn(-c2ccc(Cl)cc2)c1)c1ccc(C(=O)NCCC(=O)O)cc1 82158021 SQQGSCKBIZCSHY-OAQYLSRUSA-N 441.915 4.650 0 1 IJAF Cc1c(C2=C[C@@H](c3ccc(Cl)cc3Cl)NC(=S)N2)nnn1Cc1ccccc1 95576545 IHNUKOUYKWQVLK-KRWDZBQOSA-N 430.364 4.502 0 1 IJAF CC[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CCO)(c2ccccc2)OC1=O 96178513 BVXDMTPIOHLIBK-IGKIAQTJSA-N 446.547 4.624 0 1 IJAF COc1ccc(OC[C@H]2c3c(cc(OC)cc3OC)CCN2C(=O)c2ccccc2)cc1 96271936 MKXSUKVFCCMSLI-QHCPKHFHSA-N 433.504 4.531 0 1 IJAF CC[C@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21 100393502 UZRBYHFZHKYQJZ-PZJWPPBQSA-N 426.520 4.624 0 1 IJAF CCOC(=O)c1nc2ccccc2n([C@@H]2C[C@@H]3CCC[C@H](C2)N3[C@@H](C)CCC(C)C)c1=O 114764998 ZIHLXTNSZOYRPN-UWHLTILDSA-N 439.600 4.956 0 1 IJAF CCCSc1nc(N2CCC[C@@H](C3(C(=O)O)CC3)C2)ccc1C(=O)NC1CCCCC1 117687814 OBIBTFMGDXQHMI-QGZVFWFLSA-N 445.629 4.727 0 1 IJAF CC1=Nc2ccnn2[C@@H](c2ccc(Cl)c(Cl)c2)[C@@H]1C(=O)NCCc1ccccc1 169720784 MKAHRMGQROYSIS-RTWAWAEBSA-N 427.335 4.860 0 1 IJAF O=C(N[C@@H]1CCC[C@H]1O)c1cnc(Oc2ccc3c(c2)CC[C@H](c2ccccc2)O3)s1 261101986 GOBMJAJSTGQFQH-VAMGGRTRSA-N 436.533 4.645 0 1 IJAF CCS(=O)(=O)c1ccccc1-c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1 586923127 YYXMJUHYSNJDSJ-UHFFFAOYSA-N 433.249 4.805 0 1 IJAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(C(C)(C)C)nc2[nH]1 586936416 MMGSYICQKXIQGR-QGZVFWFLSA-N 446.642 4.645 0 1 IJAF Cc1ccc2c(ccc3nc(CCC[S@](=O)c4ccc(Br)cc4)[nH]c32)n1 586961775 XPBTYTRUVGNBMY-SANMLTNESA-N 428.355 4.922 0 1 IJAF Brc1ccc([C@@H](c2nc3ccnc(Br)c3[nH]2)N2CCCC2)cc1 586984614 HJTQKSAWUODXTI-HNNXBMFYSA-N 436.151 4.668 0 1 IJAF O=C(Cc1ccsc1)N1[C@H](c2nc3cncc(Br)c3[nH]2)C[C@H]2CCCC[C@@H]21 587027103 PCQHIWHRVPRJDD-COXVUDFISA-N 445.386 4.857 0 1 IJAF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2cccc(Br)c2[nH]1 587112560 LCXNYRUHIZVGCY-KRWDZBQOSA-N 426.236 4.744 0 1 IJAF CC(=O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c2c1 587141082 WVXPJJFSENDHBY-UHFFFAOYSA-N 427.432 4.512 0 1 IJAF Cc1ccc2c(ccc3nc([C@@H](NS(=O)(=O)c4ccc(F)cc4)c4ccccc4)[nH]c32)n1 587172057 XXAVLAUDYMWTQQ-QFIPXVFZSA-N 446.507 4.627 0 1 IJAF O=C(N[C@H](c1ccccc1)c1nc2ncc[nH]c-2n1)OCC1c2ccccc2-c2ccccc21 587222267 JKDRKZZQWRNTIA-HSZRJFAPSA-N 447.498 4.933 0 1 IJAF COc1ccc([C@]2(/C=C/N(C)C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587337469 OGGUBMKHVWOJKZ-NJSCVUNBSA-N 433.479 4.870 0 1 IJAF COc1cc2c3c(c1)O[C@@](CCC(=O)O)(c1ccc4c(c1)-c1ccccc1C4)[C@@H](C2)C3=O 587447669 VEMYIDPMBNQFFU-CUNXSJBXSA-N 426.468 4.774 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1cc(Br)sc1Br)[C@@H](C2)C3=O 587449739 CMOOYJFDZYUCHZ-RMLUDKJBSA-N 430.117 4.770 0 1 IJAF C[C@@H](Oc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1Br)C(=O)O 587505931 WKQZAOWGMJANGD-ODXCJYRJSA-N 445.309 4.886 0 1 IJAF Cn1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(-c2ccc3c(c2)OCCCO3)n1 587514502 GLPQNHKASSRBOA-HSZRJFAPSA-N 430.504 4.834 0 1 IJAF COC(=O)c1c(-c2c(-c3ccccc3Cl)noc2C)[nH]c2ccc(S(C)(=O)=O)cc12 587648679 FODXHPDEVTUQOQ-UHFFFAOYSA-N 444.896 4.642 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCNc3c(Br)cccc32)N1 587683795 PDSYWICNGRULDB-MGNBDDOMSA-N 440.154 4.944 0 1 IJAF COC(=O)C[C@]1(c2ccccc2Cl)N[C@H](C)Cc2cc(Br)c(F)cc21 587693916 FZSNZWJNMHKWOH-NSPYISDASA-N 426.713 4.583 0 1 IJAF COc1cccc([C@]2(C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1N 587707882 XSADDVDDUJJEOG-XYZCENFISA-N 433.243 4.519 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(F)cnc2NC(=O)C(C)(C)C)N1 587729313 GXPZJAVILUBQRS-QGHHPUGFSA-N 438.316 4.731 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ccc(C(N)=O)cc3)o2)N1 587746760 HWLJHWSDQZDVOL-YBTHPKLGSA-N 429.289 4.571 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CN(C(=O)OC(C)(C)C)CCC23CC3)N1 587766399 NFZNYIVKBSQKQT-LRTDBIEQSA-N 439.369 4.739 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@@H]2CCN(C(=O)OC(C)(C)C)C2)N1 587775233 RPDOSNUUKHJSDL-KBARZSOFSA-N 427.358 4.595 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)N1 587775454 SMGIISKVBNQPAZ-XIKOKIGWSA-N 439.369 4.811 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)CN(C)C(=O)OC(C)(C)C 587858120 CWBDVSQGJOFFOV-UHFFFAOYSA-N 428.316 4.763 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ncnc2sc3c(c12)CCCC3 587869150 AORLLNNDCXOOGK-UHFFFAOYSA-N 431.443 4.845 0 1 IJAF Cc1nc2ccccc2n1CC(=O)N1CC[C@]2(C)c3ccccc3N(Cc3ccccc3)[C@H]12 653795031 BKTKOLNEFNMUBS-WUFINQPMSA-N 436.559 4.881 0 1 IJAF CNC(=O)c1cc(Oc2ccc3nc(NC(=O)c4cc5ccccc5o4)sc3c2)ccn1 653850671 GSCZRWQTRFJQBB-UHFFFAOYSA-N 444.472 4.842 0 1 IJAF COc1ccc(OCc2ccc([C@@H]3N[C@H](C(=O)C(F)(F)F)Cc4ccccc43)o2)cc1 962713147 PJLQSYIWWDSKJL-PZJWPPBQSA-N 431.410 4.602 0 1 IJAF CC(C)(C)OC(=O)N1CC(=C[C@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)C1 962957468 NQJFVSMQIWNQPQ-LJQANCHMSA-N 438.490 4.575 0 1 IJAF Cc1cccc(N2CCN([C@@H](C(=O)NCc3ccccc3)c3ccc(F)cc3)CC2)c1C 95603786 WIGVFFXJYBMGDN-AREMUKBSSA-N 431.555 4.622 0 3 IJAF COc1ccccc1-c1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1CCCC[C@@H]1O 774596 SDYACHAXFAOJPA-MSOLQXFVSA-N 426.900 4.704 0 1 IJAF O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1F 3031227 QZUYNWPLSXLWCH-UHFFFAOYSA-N 444.915 4.873 0 1 IJAF COc1ccc2c(C(=O)c3c(C)n(CCN4CCOCC4)c4ccccc34)cccc2c1 31905346 BKVFJBPECQOFHC-UHFFFAOYSA-N 428.532 4.675 0 1 IJAF COC(=O)[C@H](CC(C)C)N(C(=O)c1csc2ccccc12)C1CCC2(CC1)OCCO2 40892037 HHMXWBONPBXHEW-FQEVSTJZSA-N 445.581 4.617 0 1 IJAF CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(OCc3ccccc3)cc2)c1)C(=O)O 71340531 QXNHXQDADKHRRU-NRFANRHFSA-N 447.531 4.858 0 1 IJAF CC(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4ccccc4C)CC3)cc2CC1 73159090 PGGSWVGGPRAFDO-UHFFFAOYSA-N 432.608 4.785 0 1 IJAF O=C(O)c1cccc(N2CCC[C@@H](CNC(=O)c3ccc(Oc4ccc(F)cc4)cc3)C2)c1 73222799 TXLZXEQBTCTHSW-SFHVURJKSA-N 448.494 4.963 0 1 IJAF c1ccc(CCc2nc3c(NCc4cccs4)ncnc3n2CCN2CCCCC2)cc1 82177785 JOIKROUZVRETFV-UHFFFAOYSA-N 446.624 4.771 0 1 IJAF CN1CCC[C@@H]1CCn1c(CCc2ccccc2)nc2c(NCc3cccs3)ncnc21 82178760 KTBBXFXIZRHRBE-HXUWFJFHSA-N 446.624 4.769 0 1 IJAF CN1CCC[C@H]1CCn1c(-c2ccoc2)nc2c(NCc3ccc(Cl)cc3)ncnc21 82184905 QDCVGASVWVPSLR-IBGZPJMESA-N 436.947 4.836 0 1 IJAF CCN1CCC(Nc2ccc3c(c2)/C(=C(/c2ncc(C)[nH]2)c2ccccc2F)C(=O)N3)CC1 84742016 IQCIFDSCWKQXJA-VHXPQNKSSA-N 445.542 4.665 0 1 IJAF CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(OC(F)F)cc3)cc2)c1Cl 103184441 RAYVZRAYKIJJAV-UHFFFAOYSA-N 435.858 4.960 0 1 IJAF CC1(C)CC=C(c2cc(C3(C(=O)O)CCOCC3)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1 145084292 CJLKFMALHYRHBJ-UHFFFAOYSA-N 447.535 4.865 0 1 IJAF Cc1c(N(Cc2ccccc2)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12 473194896 VPRLMUYQKGNWRK-UHFFFAOYSA-N 432.501 4.637 0 1 IJAF O=C1c2ccccc2-c2cc(CCCCN3C(=O)c4ccccc4C3=O)nc3ccc(O)c1c23 586988642 UKFBWIQBQNSJQT-UHFFFAOYSA-N 448.478 4.771 0 1 IJAF CCN1C(=O)C[C@@H](c2nc3c(F)cnc(Br)c3[nH]2)[C@@H]1c1ccccc1Cl 587061137 KRNAUTNTLWIGHL-HWPZZCPQSA-N 437.700 4.590 0 1 IJAF O=S(=O)(c1ncccc1-c1nc2cc(Cl)c(C(F)(F)F)cc2[nH]1)C(F)(F)F 587127084 LZKLXLLMOVBMAT-UHFFFAOYSA-N 429.729 4.591 0 1 IJAF CCOC(=O)Cc1ccc2nc(-c3cc(I)ccc3Cl)[nH]c2c1 587182949 QFBAOGMKBOFIIN-UHFFFAOYSA-N 440.668 4.594 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](COC(=O)c1ccc(N)cc1)(c1ccccc1)CC2=O 587472585 KLTHMSGENVQUAX-SANMLTNESA-N 431.488 4.645 0 1 IJAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1Br 587542102 WTFMYTXJFUJNQE-GHTZIAJQSA-N 427.250 4.866 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1COc1cccc(Br)c1 587542205 XSSUAOFNCPALEK-MOPGFXCFSA-N 427.250 4.564 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1n[nH]c2cc(Br)ccc12 587543204 ICNFEUMDNUFYQL-LAUBAEHRSA-N 437.249 4.734 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1cccnc1)c1ccc(F)c(F)c1 587554817 FLZFSVKUZOANNS-RCZVLFRGSA-N 431.394 4.971 0 1 IJAF CCC[C@@]1([C@H](C)NC(=O)OC(C)(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587580956 UHSHRICOKXKBBY-BQMFCVJUSA-N 427.497 4.806 0 1 IJAF COC(=O)c1ccnc([C@@H]2CCCC[C@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)c1 587585847 GYCQYOOGRMKYQA-MNDLBQGCSA-N 445.471 4.632 0 1 IJAF Cc1c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2n1CC(=O)O 587752404 DAYWNNWIIZZSDV-MQJDWESPSA-N 431.305 4.560 0 1 IJAF CC(C)N1C=C(C(=O)O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587773543 ZKUIWVXEYRYEGN-XMHCIUCPSA-N 445.332 4.563 0 1 IJAF Cc1c(C(=O)O)[nH]c2c1[C@]1(CC(C)(C)C2)N[C@H](C)Cc2cc(Br)c(F)cc21 587792006 NXZRXYDQUCFDHF-LADRHHBVSA-N 435.337 4.673 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CCC(=O)Nc1cc(C)ccc1C 587867698 MYSFVZIKWGPISB-UHFFFAOYSA-N 446.429 4.648 0 1 IJAF Cn1cccc1CN1CCc2sccc2[C@@H]1c1cn2cccc(Br)c2n1 962377678 XJXXHYMXDUQJEP-LJQANCHMSA-N 427.371 4.645 0 1 IJAF COc1cc2c(cc1OC)[C@](C)(c1sc(-c3ccc(C)n3C)nc1C)N(C)[C@H](C)C2 962620306 FTCRAKFECMDECV-OYLFLEFRSA-N 425.598 4.923 0 1 IJAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](c2ccccc2)(c2ccc(Cl)nc2)N1 962966421 MIXIJCMEYMDLGK-IIBYNOLFSA-N 435.257 4.557 0 1 IJAF COc1ccc2c(c1)c([C@H]1N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc31)cn2C 963184976 UNRRVQJGSIEXNR-HKUYNNGSSA-N 438.833 4.547 0 1 IJAF CCC(=O)Nc1cc2c(Nc3ccc(OCc4ccncc4)cc3)ncnc2cc1OC 1772657268 MFPXZVLJHPMMPW-UHFFFAOYSA-N 429.480 4.705 0 1 IJAF COc1ccc(-n2cc(-c3ccccc3Sc3ccc(C(=O)O)cc3)nn2)c(OC)c1 1857556702 IYGUXLJNDZITLP-UHFFFAOYSA-N 433.489 4.801 0 1 IJAF COc1ccc(OC)c(-n2cc(-c3ccccc3Sc3ccc(C(=O)O)cc3)nn2)c1 1857567536 ZPTONVOCNWCAIE-UHFFFAOYSA-N 433.489 4.801 0 1 IJAF COc1ccc(CNC(=O)C[C@@H]2C[C@H](C(C)C)[C@H](CNC(=O)C3CCCC3)C=C2C)cc1 2356525502 QSUJIYAZJWDEJK-SONWIMMPSA-N 440.628 4.863 0 1 IJAF Cc1c(Cl)cccc1-n1nc(C)c2c(C)cc(=O)n(CC(=O)N[C@@H](C)c3ccccc3)c21 9645138 VIXYEWBNEMHEPI-KRWDZBQOSA-N 448.954 4.643 0 1 IJAF CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1C1CCCCC1 13559126 LZWUQKXHVUHBBN-IBGZPJMESA-N 448.608 4.862 0 1 IJAF O=C(O)Cn1ccc2ccc(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)cc21 13681498 ARANAEFVKLANAH-UHFFFAOYSA-N 447.462 4.944 0 1 IJAF CSCC[C@H](NC(=O)c1ccc(NCc2cccnc2)cc1-c1ccccc1C)C(=O)O 13781629 ZQUKOOKWYJWUNL-QHCPKHFHSA-N 449.576 4.605 0 1 IJAF CCCNC(=S)O[C@@H](CCc1ccc(C[C@H](OCC)C(=O)O)cc1)c1ccccc1 28822015 YPMQGWDAIMUHGN-VXKWHMMOSA-N 429.582 4.694 0 1 IJAF Cc1nnc(C(C)C)n1C1CCN([C@H](C)C[C@H](NC(=O)C(C)C)c2ccccc2)CC1 40898568 PBDSIYPGNYKTOA-XXBNENTESA-N 425.621 4.639 0 1 IJAF COc1ccc([C@H]2Oc3c(CC=C(C)C)c4c(c(O)c3C(=O)[C@H]2O)C=CC(C)(C)O4)cc1 43023816 ACXXSEDDPWHZAU-DHIUTWEWSA-N 436.504 4.771 0 1 IJAF biogenic C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)CC3CCOCC3)cc2)cc1 73224806 VXSRVOYXQATZAM-HXUWFJFHSA-N 427.610 4.581 0 1 IJAF Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1-c1ccc(F)c(Cl)c1 84619325 UWVFEAIHJGJFDY-UHFFFAOYSA-N 429.902 4.879 0 1 IJAF O=C(NCc1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)c1ccncn1 169710563 IOGYHDMVTSCPAD-NRFANRHFSA-N 444.516 4.722 0 1 IJAF CC(=O)NCc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2 218999128 XQPRYJXHSYJEMS-UHFFFAOYSA-N 425.536 4.548 0 1 IJAF C[C@H](NC=O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC3=CC[C@]12C)CC[C@@H]1N(C)COC[C@@]14C 238732477 YWURLTOLHCNEKH-NFJXPMKSSA-N 426.645 4.914 0 1 IJAF C[C@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4CCC5=C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 255263837 RXCLXOHQWLORQY-PBGIAIHDSA-N 428.613 4.893 0 1 IJAF O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCCc2cc(-c3cccnc3)ccc21 299823081 JXAYRBBILPYHNL-UHFFFAOYSA-N 434.439 4.789 0 1 IJAF CCN(CC)C(=O)Cn1c(=N)n(CCCOc2ccc(Cl)cc2Cl)c2ccccc21 299826177 XYCNMUASHCOUKO-UHFFFAOYSA-N 449.382 4.567 0 1 IJAF Fc1cc(Br)cc2nc(Cn3c(-c4cscn4)nc4ccccc43)[nH]c12 587029658 RQXHKKYSCJMBQZ-UHFFFAOYSA-N 428.290 4.986 0 1 IJAF CCOC(=O)Cc1ccc2nc(-c3sc4cc(Br)ccc4c3N)[nH]c2c1 587031014 KWQWGUPOJQIKNM-UHFFFAOYSA-N 430.327 4.895 0 1 IJAF CCCCN(Cc1nc2c(O)ncnc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587192915 KAXYZTPJNRRZBL-UHFFFAOYSA-N 443.507 4.610 0 1 IJAF COc1cc2c3c(c1)O[C@@]1(CCN(C(=O)OCc4ccccc4)[C@H](C(C)C)C1)[C@@H](C2)C3=O 587440389 ZFLBGLGZJIJNIU-ISJBWFOZSA-N 435.520 4.639 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC(=O)c3cccnc3)c(OC)c1)CC2=O 587486184 AMPNWGOTIDFDDT-JOCHJYFZSA-N 433.460 4.674 0 1 IJAF CC(=O)c1ccc(O[C@H](C)C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1 587657941 DWBHULVJUJRRSE-MRXNPFEDSA-N 430.435 4.513 0 1 IJAF CCCCN(CCCC)c1ccc(-c2nn(-c3cncnc3)c(=O)c3ccccc23)c(O)c1 587661781 UMCGLJKCOBJEPE-UHFFFAOYSA-N 443.551 4.955 0 1 IJAF COC(=O)c1ccc([C@]2(C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587709375 LNOZFGJLILIGGD-YPMLDQLKSA-N 446.238 4.715 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H]3CC[C@H]2CN3C(=O)OC(C)(C)C)N1 587771077 FHAUSNRTGPZDLM-NRRZZMFMSA-N 439.369 4.737 0 1 IJAF Cc1nc2ccccc2c(C(=O)O)c1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587779527 SZYYZHZMYNXNOM-SAHAZLINSA-N 443.316 4.941 0 1 IJAF COc1cccc([C@]2(C[C@H]3CCCO3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587834138 QCDOXCQMONXQHQ-KEQGGVEFSA-N 434.349 4.944 0 1 IJAF Fc1ccc(Nc2nccc(N3CCN(c4ccnc5cc(Cl)ccc45)CC3)n2)cc1 653864082 VNNLEVWWLQBORA-UHFFFAOYSA-N 434.906 4.888 0 1 IJAF CCCN(CCC)C(=O)Oc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2 653895475 YHZYFHKARDGZKD-UHFFFAOYSA-N 449.527 4.709 0 1 IJAF Cc1cccc2c1[C@H](c1cnc3ncccc3c1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963841397 NFEXWERSANYTGT-KNQAVFIVSA-N 433.508 4.664 0 1 IJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(C)c1cc(Cl)ccn1 963904279 QFBCLNDEIRCYHB-HXOBKFHXSA-N 430.932 4.943 0 1 IJAF Cn1c(COc2cccc(C(=O)O)c2)nc2cnc(Oc3ccc(Cl)c(F)c3)cc21 1857747051 BHXRPIJAPPYOTD-UHFFFAOYSA-N 427.819 4.830 0 1 IJAF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@]1(O)[C@@H](O)[C@@H]3O 2356539310 JYZONTNDJOOGSM-DYLZKLRGSA-N 446.672 4.611 0 1 IJAF O=C1C=C(c2cc(Br)c(O)c(Br)c2)C(=Cc2ccc(O)cc2)O1 2356655244 CLSLZQUKHTYAEH-UHFFFAOYSA-N 438.071 4.604 0 1 IJAF CCOc1ccc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccoc2)cc1 768994 PPXBFKCXDXIOHE-FYYLOGMGSA-N 438.911 4.782 0 1 IJAF COc1cc(CCNC(=O)c2c(-c3ccc(F)cc3)noc2-c2ccoc2)cc(OC)c1 773690 CPTNLADFFNJDEX-UHFFFAOYSA-N 436.439 4.730 0 1 IJAF Clc1ccc(OCCc2ccccc2)c(CCCN2CCN(c3ncccn3)CC2)c1 13795815 OIVUHYORRWTYGO-UHFFFAOYSA-N 436.987 4.506 0 1 IJAF CC[C@H](C)[C@@H](/C=C/c1ccccc1)NC(=O)[C@@H]1CCCCN1CC(=O)c1ccc(OC)cc1 26737330 YGGQMECUXOTJSK-DUYQRFFESA-N 448.607 4.977 0 1 IJAF COC(=O)c1ccc(C[S@@](=O)c2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1 26957422 YJNUYVIFARPTCL-PMERELPUSA-N 438.936 4.832 0 1 IJAF CN(C)CCO[C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 34804099 QGKAOMFUWFHVMN-SFHVURJKSA-N 448.407 4.660 0 1 IJAF COC(=O)CC[C@H]1[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2C 34891961 LUZGFXBPMLBLNA-AFXVXQJMSA-N 429.507 4.875 0 1 IJAF COc1ccc(OC(C)(C)[C@H]2OC[C@H](C/C=C\CCC(=O)O)[C@H](c3cccnc3)O2)cc1 36242547 NMPKWSGKXTTWBD-XLUHQYITSA-N 441.524 4.789 0 1 IJAF Cc1ccc(Nc2ncc(C)c(-c3c[nH]c(C(=O)N[C@H](CO)c4ccccc4)c3)n2)cc1C 38399752 SPAUZIIVAFZIGO-HSZRJFAPSA-N 441.535 4.604 0 1 IJAF O=C(O)CCOc1ccc([C@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1 49037378 RWWFDZJGSZMIEY-AREMUKBSSA-N 446.455 4.778 0 1 IJAF COc1ccc(Oc2nc(NCc3c(C)cccc3Cl)nc(N3CCCC3)n2)cc1 82066057 CNSTTXIEAZIKDR-UHFFFAOYSA-N 425.920 4.847 0 1 IJAF Cc1ccc(CNc2ncc(C(=O)NCCc3cccc(F)c3)c(-c3ccc(F)cc3)n2)o1 82140554 OZHURACIXGDHCZ-UHFFFAOYSA-N 448.473 4.908 0 1 IJAF Clc1cccc(CNc2ncnc3c2nc(-c2cccnc2)n3CCN2CCCCC2)c1 82181201 DPYGJBXDZMLHGS-UHFFFAOYSA-N 447.974 4.640 0 1 IJAF O=C(N[C@H]1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc2ccccc2n1 95577818 LYYTTXCSEIAHQX-QHCPKHFHSA-N 437.543 4.785 0 1 IJAF O=C(O)c1ccc(-c2cnc3[nH]c(-c4ccc(OCCN5CCCCC5)cc4)nc3c2)cc1 103248090 MKTHARIILAOLCQ-UHFFFAOYSA-N 442.519 4.855 0 1 IJAF COc1cccc([C@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)Nc2cc(C)ccn2)c1OC 104697425 FNZCWDKSTCLMSC-JOCHJYFZSA-N 433.508 4.854 0 1 IJAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cc5)cc4=O)cc31)CNCCC2 115015376 KFEGJLOMNRHFAF-UHFFFAOYSA-N 433.939 4.597 0 1 IJAF C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cc(F)cc(F)c1)c1ccc(C(=O)O)cc1 115745419 DFIPXHHBUZAAEU-NSHDSACASA-N 432.810 4.995 0 1 IJAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3cnn4CCC(=O)O)no2)cc1Cl 116070560 YCANMNRBFRBMHK-UHFFFAOYSA-N 426.860 4.669 0 1 IJAF N[C@H]1CCCN(c2ccncc2Nc2cccc3cnc(-c4c(F)cccc4F)nc23)C1 116904111 BMYXNSDMYMRNAW-INIZCTEOSA-N 432.478 4.641 0 1 IJAF COc1c(NC(=O)NC2Cc3ccccc3C2)cc(C(C)(C)C)cc1[C@@H](O)C(F)(F)F 142890690 AMTBUTKCYVXVTG-HXUWFJFHSA-N 436.474 4.877 0 1 IJAF Cc1cccc(-c2ocnc2C(=O)Nc2cnn(CCc3c[nH]c4ccc(F)cc34)c2)c1 201574489 YNDMVFGUMKKJMM-UHFFFAOYSA-N 429.455 4.962 0 1 IJAF Cc1nc([C@@H](CC(C)C)NC(=O)c2ccc(C3CC(F)(F)C3)c(OCC3CC3)n2)no1 207737677 PHDMSLNSTZSFOO-GOSISDBHSA-N 434.487 4.592 0 1 IJAF Cc1nc([C@H](CC(C)C)NC(=O)c2ccc(C3CC(F)(F)C3)c(OCC3CC3)n2)no1 207737719 PHDMSLNSTZSFOO-SFHVURJKSA-N 434.487 4.592 0 1 IJAF Cc1ccc(-c2nnc(SCc3nc4c(Br)cnc(Cl)c4[nH]3)n2C)cc1 586964706 BXLSTDDMEMVQFL-UHFFFAOYSA-N 449.765 4.770 0 1 IJAF O=C1c2ccc(O)cc2O[C@@](c2cccc(F)c2)(C2CCNCC2)[C@H]1c1ccc(F)cc1 587339462 VZZGFFUNJBYKMT-AZGAKELHSA-N 435.470 4.924 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc2[nH]nc(Br)c2c1 587543747 JAJPWLVXROKQPS-YLJYHZDGSA-N 437.249 4.734 0 1 IJAF Nc1ccc2c(c1)[C@@]1(C=C(C(F)(F)F)O2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587559223 ZRGODCBJGYGQLT-DENIHFKCSA-N 441.361 4.670 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccc(I)c1 587566875 AYMFFFDJMNSBMN-XLIONFOSSA-N 444.224 4.700 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](Cc2nc3ccccc3[nH]2)(C(F)(F)F)N1 587700386 AYXYMEMYMJIYAW-MGNBDDOMSA-N 442.254 4.999 0 1 IJAF Cc1c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2n1CC(=O)O 587755300 OPIXMIUQEGTHMJ-MQJDWESPSA-N 431.305 4.560 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@H]2CCCN(C(=O)OC(C)(C)C)C2)N1 587763446 ZFYLRBXNSAPNHI-CGSMKXTHSA-N 441.385 4.985 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)N1 587777113 ZFYLRBXNSAPNHI-QDUSTFBWSA-N 441.385 4.985 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CSc1cccc2cccnc12 587869077 AJNHZIDYMZNHFW-UHFFFAOYSA-N 444.438 4.953 0 1 IJAF Cc1cnc(NC(C)C)nc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1O 653666176 YQIDANKABBOUGC-INIZCTEOSA-N 432.524 4.665 0 1 IJAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@](CCc2ccc(F)cc2)(c2ccc(F)cc2F)N1 962915321 BWHIOINGFFNABD-XUZZJYLKSA-N 429.413 4.718 0 1 IJAF CCOC(=O)c1cccc([C@]2(C3CCCC3)NCCc3cc4cccc(OC)c4nc32)c1 963029623 DSZJDBDSQVQQFH-MHZLTWQESA-N 430.548 5.000 0 1 IJAF CCn1c(C)c([C@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c2ccccc21 963150659 RSOSPJKQJQTNFQ-MJGOQNOKSA-N 441.553 4.762 0 1 IJAF CC[C@@]1(CCc2ccc(Br)cc2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963223773 HPXDMMPRIBUDPG-GGAORHGYSA-N 439.353 4.834 0 1 IJAF C[C@H]1CN(c2ccc(N3Cc4c(cccc4-c4ccc(F)cc4F)C3=O)cn2)C[C@@H](C)O1 1772592876 XQBYLQMNJMNOQS-IYBDPMFKSA-N 435.474 4.801 0 1 IJAF COC(=O)c1c(F)cccc1-c1ccc(CCc2ncc(CC(C)(C)C)n2CCO)cc1 1857577017 UJGZCLQFQICXLS-UHFFFAOYSA-N 438.543 4.842 0 1 IJAF COc1cc(CSc2nc(O)nc(SCc3ccc(Cl)cc3)n2)cc(OC)c1 1857592900 FOPCQRCWGAFRMG-UHFFFAOYSA-N 435.958 4.832 0 1 IJAF CCN(CC)Cc1ccc(-c2ccc3ncc(-c4ccc([S@@](C)=O)cc4)n3n2)c(F)c1 1857595141 XJJWFSFIXIEHNS-WJOKGBTCSA-N 436.556 4.782 0 1 IJAF O=C(CSc1nccc(Nc2ccc(N3CCOCC3)cc2)n1)c1ccc(Cl)cc1 1857610700 DSTPVSORNKULJF-UHFFFAOYSA-N 440.956 4.685 0 1 IJAF COc1ccc(CNC(=O)C[C@@H]2C[C@H](C(C)C)[C@H](CNC(=O)c3ccccc3)C=C2C)cc1 2356321248 AMCRJDSZOFIQGY-KYPHJKQUSA-N 448.607 4.986 0 1 IJAF COc1c([C@@H](CC(C)C)OC)ccc(Oc2c(O)cc(C)cc2COC(C)=O)c1C(=O)O 2356480627 KHTVQHHROPEJOZ-HXUWFJFHSA-N 446.496 4.996 0 1 IJAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@@H]1[C@@H]2C 2356504709 BQNMOLSYHYSCMS-VXGMPZRRSA-N 432.645 4.765 0 1 IJAF CC(C)CC(=O)C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)C[C@H](O)[C@H](O)C[C@@H]1[C@@H](O)C3 2356647841 IMRQWDHPDPQFBA-YVDURHANSA-N 432.645 4.653 0 1 IJAF COc1cc2c(cc1O)CCN(C[C@@H]1C(=O)O[C@@H]3C[C@]4(C)CCC[C@H](C)C4=C[C@@H]31)[C@@H]2C 2356834241 KMOKUWPUBZQPDW-MQLVQYOUSA-N 425.569 4.634 0 1 IJAF Cc1cc(C)cc(C(=O)NCc2nc(-c3cccc(NC(=O)c4ccccn4)c3)oc2C)c1 11980497 HPVVIOBKLBEUMP-UHFFFAOYSA-N 440.503 4.844 0 1 IJAF Cc1ccc(S(=O)(=O)N2CC=C(c3ccc4[nH]cc(CCN5CCCC5)c4c3)CC2)cc1 13589452 DZPHGKIJCOENSY-UHFFFAOYSA-N 449.620 4.593 0 1 IJAF CCSc1ccnc(C[S@@](=O)c2nc3ccccc3n2CCN2CCCCC2)c1C 13820806 NTKKYYXVVRAMIR-PMERELPUSA-N 442.654 4.645 0 1 IJAF O=S(=O)(c1ccc(-c2cc(C(F)(F)F)no2)s1)N1CC=C(c2ccccc2)CC1 20580933 LKPFCCZVGQSUJA-UHFFFAOYSA-N 440.468 4.900 0 1 IJAF O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C@@H]1c1cccc(C(F)(F)F)c1)N1CCCC1 26404209 VLIWPGHSXRUDNJ-MYGYKHERSA-N 434.502 4.591 0 1 IJAF CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CC[C@@H](N)C(F)F)c1ccccc1 28827243 RZPQYTXPEIHPIJ-OFNKIYASSA-N 435.465 4.614 0 1 IJAF Cc1oc(-c2ccc3ccccc3c2)nc1CCOc1ccc(C[C@H]2OC(=O)NC2=O)cc1 29330868 ORAKYKWVSZVLTJ-HSZRJFAPSA-N 442.471 4.602 0 1 IJAF O=S(=O)(c1ccc2ccccc2c1)n1ccc2ccc(N3CCN4CCCC[C@@H]4C3)cc21 29416979 WGXKWEPWWSGXOS-XMMPIXPASA-N 445.588 4.706 0 1 IJAF COc1ccc(C2=NN(C(=O)c3ccc4c(c3)OCCO4)[C@@H](c3cccc(F)c3)C2)cc1 95563212 HGRZGGJMAVVQFH-JOCHJYFZSA-N 432.451 4.597 0 1 IJAF Nc1ccc(NS(=O)(=O)c2ccccc2)c(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1 95578939 POKMFTRMOKZDQD-UHFFFAOYSA-N 441.516 4.675 0 1 IJAF COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccc(F)cc2)[C@H](CO)N3C)c1 95877714 VTTSLJPFXJBFDP-HRNNMHKYSA-N 446.522 4.515 0 1 IJAF COc1cc(N2CCOCC2)ccc1Nc1ncc2ccc(NC3CCCCC3)cc2n1 103248458 VFMXMGKEEDQGBB-UHFFFAOYSA-N 433.556 4.963 0 1 IJAF 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429.188 4.845 0 1 IJAF CCOc1ccc(-c2nc3ccccn3c2[C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587435783 KIHQKCYMPXZDPL-NIYFSFCBSA-N 426.472 4.897 0 1 IJAF O=C1C[C@@]2(C[C@@H]3CN(C(=O)OCc4ccccc4)C[C@@H]3C2)Oc2c1ccc1c2CCCC1 587518444 IJTKGKLDYWIDJW-YFWUERRMSA-N 431.532 4.948 0 1 IJAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4Cc5nc6nc(O)nc(O)c6cc5C[C@]4(C)[C@@H]3CC[C@@]12C 587561970 MWCDHASKACIXPG-RCIJOPBNSA-N 435.568 4.599 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2ccncc2)(C(F)(F)F)N1 587701175 BYUAKPMOIPQFFK-QGHHPUGFSA-N 431.227 4.548 0 1 IJAF COC(OC)c1c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccnc1Cl 587707669 WDUDFTZOFYBNBG-ABKXIKBNSA-N 429.717 4.552 0 1 IJAF COc1ccc(C(=O)C[C@@]2(C(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587723854 YHTIBANODMDSFT-PRWKNARSSA-N 442.275 4.864 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)N1 587758882 DRJDRKYLHDJJMJ-SNUQEOBHSA-N 427.358 4.811 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]32)N1 587776150 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0 1 IJAF CC1(C)Cc2cc([C@H]3N[C@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)ccc2O1 963189455 WRHLXUCEBZGOPF-FUHWJXTLSA-N 425.834 4.761 0 1 IJAF CCc1nn(C)c(CC)c1[C@@H]1c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963862710 DZBSXJQTOXMEHV-HXOBKFHXSA-N 441.572 4.579 0 1 IJAF C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)cc2C(=O)O)C1 1857541081 MUOKQSQWTQNUGP-DBKQCEECSA-N 431.492 4.780 0 1 IJAF C[C@@H](NC(=O)c1cc2cc(Cl)c(Br)cc2n1C)c1ccc(C(=O)O)cc1 1857604213 VCHPQMGCXTVWMG-SNVBAGLBSA-N 435.705 4.783 0 1 IJAF COc1cc(O)cc(-c2cc3ccc(O)cc3o2)c1CC=C(C)CC[C@@H](O)C(C)(C)O 2356375286 XPAFKAREYVZGQS-XMMPIXPASA-N 426.509 4.920 0 1 IJAF O=C(N[C@@H]1CCCC[C@@H]1O)c1c(-c2ccc(F)cc2)noc1-c1c(F)cccc1Cl 776824 DOYWWDVONFINCH-SJORKVTESA-N 432.854 4.974 0 1 IJAF CCCCCCC1=NO[C@@H](c2ccc(F)cc2Cl)[C@H]1C(=O)NCCN(CC)CC 4213545 MYSJKUUNTATQGH-SFTDATJTSA-N 425.976 4.951 0 1 IJAF Cc1ccc(-n2nc(C)c3c(C)cc(=O)n(CC(=O)Nc4ccc(C(C)C)cc4)c32)cc1 8604551 ORRUSQGMXHVSMN-UHFFFAOYSA-N 428.536 4.875 0 1 IJAF COc1cc2ncnc(N3CCC[C@H](c4ccccc4)C3)c2cc1OCc1ccccn1 72114170 XMDGITHMDPNPPH-FQEVSTJZSA-N 426.520 4.996 0 1 IJAF O=C(NCc1ccc(CO)cc1)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82069765 VHUQQJZESPGNJX-UHFFFAOYSA-N 444.331 4.802 0 1 IJAF CCn1c(=S)sc2c(=O)n(-c3ccc(OC)cc3)c(Nc3ccc(OC)cc3)nc21 103223839 YFNHBQVRGJSZJF-UHFFFAOYSA-N 440.550 4.759 0 1 IJAF Cc1ccc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2cccc(C(F)(F)F)c2)cc1 103226527 USOWCWFIUNFDHZ-DEOSSOPVSA-N 436.433 4.827 0 1 IJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c1 586889055 KVUAOLWCQINDFW-VUNWAWHJSA-N 437.565 4.840 0 1 IJAF FC(F)(F)Oc1ccc2c(-c3nc4ncc(Br)c(Cl)c4[nH]3)n[nH]c2c1 587126653 DVEFKPOJXFFSCP-UHFFFAOYSA-N 432.587 4.816 0 1 IJAF COc1cc2c3c(c1)O[C@@]1(c4ccccc4C(=O)c4c(Br)cccc41)[C@@H](C2)C3=O 587419711 YGDPRTATAUKCKW-BXKMTCNYSA-N 447.284 4.693 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1cccc(N3C(=O)c4ccccc4C3=O)c1)CC2=O 587474034 CFJGAAWYFXPVGW-QHCPKHFHSA-N 427.456 4.852 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1cccc(Cl)c1)C1CCNCC1 587546659 JUXPCLNUGFMDBJ-RDGATRHJSA-N 435.907 4.902 0 1 IJAF CCCCCNC(=S)n1nc(-c2ccc(N(CC)CC)cc2O)c2ccccc2c1=O 587671569 ZZFBQTVTMWMUPN-UHFFFAOYSA-N 438.597 4.528 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]c3ncc(Br)cc23)N1 587684857 QBWBPTFXRAWHLT-PWJLMRLQSA-N 439.126 4.851 0 1 IJAF CC(=O)OC[C@@]1(c2ccc(Cl)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587705587 YVAFFANUILYRDW-WYRIXSBYSA-N 426.713 4.583 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(F)cc2)(c2cccnc2N)N1 587735443 PVTWUZFOSVHDSF-GTJPDFRWSA-N 430.296 4.531 0 1 IJAF COc1cccc([C@]2(c3cccnc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587770547 AKSPLSSFGKBVLW-JLCFBVMHSA-N 427.317 4.818 0 1 IJAF COC(=O)c1sccc1O[C@H](C)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587845012 QEGOIFUZMLSEHU-BFKGZMGPSA-N 442.350 4.653 0 1 IJAF COc1ccc(Cl)c(NC(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)c1 587867197 UNDNDCYABMSRKU-UHFFFAOYSA-N 426.782 4.715 0 1 IJAF CN(C)C12C[C@@H](NC(=O)CN3CCCCC3)C([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2 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QPLPTHSTXJTSFQ-QFIPXVFZSA-N 433.983 4.627 0 1 IJAF CCCCCC(=O)NCC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1Cl 26644989 RJQOAWQGFIKKTK-UHFFFAOYSA-N 435.351 4.884 0 1 IJAF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1C[C@H]1O[C@@H](c3ccco3)O[C@]12C(=O)CF 26997506 VJKRBRUNEOHPBS-DOACURFCSA-N 428.500 4.723 0 1 IJAF COc1cc2c(cc1OC)C(C)(C)CO[C@@H]2CCN1CCN(c2cccc(Cl)c2)CC1 27895557 GDFWIYRRTADKMZ-JOCHJYFZSA-N 445.003 4.918 0 1 IJAF Cc1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c[n+]1[O-] 29037757 VPEWVGXHPXIZAO-UHFFFAOYSA-N 432.545 4.790 0 1 IJAF CO[C@@]12C(=O)c3cc(CC=C(C)C)c(O)cc3O[C@@H]1Oc1cc(CC=C(C)C)c(O)cc12 85999734 KVQIPCTVVHPXEU-FTJBHMTQSA-N 436.504 4.951 0 1 IJAF biogenic COc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccccc2F)[C@H](CO)N3C)cc1 95878332 CZCOCBVARQCDAW-QGUKFAFCSA-N 446.522 4.515 0 1 IJAF O=C(O)CCC/C=C\C[C@@H]1[C@@H](NS(=O)(=O)c2cccc3ccccc23)[C@@H]2CC[C@@H]1C2 100752607 KKARILFNAZFZLV-AUGNYYOKSA-N 427.566 4.734 0 1 IJAF COc1ccc(Oc2nc3ccccc3cc2C(=O)Nc2ccc(C(=O)O)cc2)c(OC)c1 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C[C@@H]1Cc2ccc(F)c(Br)c2C2(C[C@@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)N1 587774854 PNRSDQNQHYISTF-SNPRPXQTSA-N 439.369 4.880 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)N1 587775511 SUGRHNHHKBIWQD-SGTLLEGYSA-N 439.369 4.811 0 1 IJAF Cc1nn(-c2ccccc2)c(N)c1[C@H]1c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962634506 MTSGSKVAVBVVLO-RPLLCQBOSA-N 435.575 4.599 0 1 IJAF O=C([C@H]1Cc2ccccc2[C@](C[C@H]2CC[C@H](C(=O)O)CC2)(c2ccccc2)N1)C(F)(F)F 962732175 XPFVISPPJBEQLX-UQVXDKKUSA-N 445.481 4.857 0 1 IJAF CC(C)N1C=C(C(=O)O)[C@@]2(c3ccccc31)c1ccsc1CCN2Cc1cccnc1 963014367 SIJUNMHNPVQOAJ-RUZDIDTESA-N 431.561 4.642 0 1 IJAF Cc1ccc(O)cc1[C@H]1c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C 963916486 SNPIFVRXVBPTGX-NRFANRHFSA-N 449.942 4.932 0 1 IJAF C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC[C@@H]4CCCO4)cc3)ncc2F)c1 1772601459 VJYBVJIHUKIUBA-FQEVSTJZSA-N 449.486 4.785 0 1 IJAF Cc1cnc2c(c1)nc(CCN1C(=O)c3cccc4cccc(c34)C1=O)n2-c1ccccc1 1857560148 CCABRVNHCRNZER-UHFFFAOYSA-N 432.483 4.721 0 1 IJAF Cn1ncc2c(Oc3ccc4oc(Nc5ccc(Br)cc5)nc4c3)ncnc21 1857759190 VOLJJSOPLNZRDE-UHFFFAOYSA-N 437.257 4.803 0 1 IJAF CCCCCCC1=NO[C@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4215435 LRFIBFOQIKUTGA-QPTUXGOLSA-N 427.589 4.561 0 1 IJAF COc1ccc2nccc([C@@H]3CN(CCCN(C)Cc4cc5ccccc5[nH]4)C(=O)O3)c2c1 28892363 AEAOMQAWGDKZCV-VWLOTQADSA-N 444.535 4.740 0 1 IJAF CCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)s1 29475691 CLMNIXOLDGQORD-UHFFFAOYSA-N 426.933 4.649 0 1 IJAF Brc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1ccccc1 35997780 OJEZZYSYYHHNSR-UHFFFAOYSA-N 426.318 4.563 0 1 IJAF O=C(NCc1ccccc1)c1cnc(NCCc2cccc(F)c2)nc1-c1ccccc1 82133418 CVJAXHLQKIHAKV-UHFFFAOYSA-N 426.495 4.867 0 1 IJAF CCCCCc1nc(-c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2cccc(C)c2)oc1C 82173345 IVPKPHZOVYYJIR-HXUWFJFHSA-N 447.583 4.850 0 1 IJAF O=C(Nc1ccc(Br)cc1)c1c(N2CCCC2)cc(-c2ccccc2)oc1=O 84738965 KKVAJOAMDUFRFJ-UHFFFAOYSA-N 439.309 4.922 0 1 IJAF O=c1c2c([nH]n1-c1ccc(C(F)(F)F)cc1)N[C@@H](c1ncccc1C(F)(F)F)CC2 137797041 IFSKARVSVNXCMC-CQSZACIVSA-N 428.336 4.698 0 1 IJAF CCS(=O)(=O)c1ccc(-c2cc(-c3cnnc4c3ncn4C3CC3)ccc2F)c(F)c1 150042560 CHDRFSOETOBLIT-UHFFFAOYSA-N 440.475 4.567 0 1 IJAF CC(=O)OC[C@@]12CC[C@@H](C)[C@](C)(CCc3ccoc3)[C@H]1CCC=C2OC(=O)CC(=O)O 238766858 YZZJJGRASNXMNN-QLCLTIAVSA-N 432.513 4.510 0 1 IJAF Cc1cccc(Cc2c(=O)n(CCN(C)C)c(O)nc2[C@H]2CC[C@@H](c3ccccc3)CC2)c1 254132973 QPXOMJKCKNKRPA-PSWAGMNNSA-N 445.607 4.851 0 1 IJAF C[C@@]12CC[C@@H]3[C@](C)(CC[C@@H](O)[C@]3(C)O)[C@H]1CC[C@H]1C(=CC[C@H]3[C@@](C)(O)[C@H](O)CC[C@]13C)C2 255219023 HYXMCEWNLCPXOD-AGKBDGMRSA-N 446.672 4.589 0 1 IJAF Cc1cc(Br)cc2nc(CCn3ncc4cc(Br)ccc43)[nH]c12 587003474 VJVQYEPJRYULQU-UHFFFAOYSA-N 434.135 4.989 0 1 IJAF COC(=O)c1cc(Br)c2[nH]c(-c3cnn(-c4ccc(Cl)cc4)c3C)nc2c1 587076255 SLZOZQIFZXAYFP-UHFFFAOYSA-N 445.704 4.927 0 1 IJAF Clc1ccc(I)cc1-c1nc2ccc(Br)nc2[nH]1 587182196 BPZZYEDAYZAYPW-UHFFFAOYSA-N 434.462 4.645 0 1 IJAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2ccc(F)c(F)c2[nH]1 587221120 VFKVGBYTSYBDSS-KRWDZBQOSA-N 445.466 4.931 0 1 IJAF CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@]1(C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587333296 CFGUJSNTSHSFGX-PPUAZLSFSA-N 439.483 4.801 0 1 IJAF Cc1ccncc1[C@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342228 ZXQDIQWMXKRVBS-RSXGOPAZSA-N 426.447 4.932 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1cc(Br)ccc1N1CCOCC1)CC2=O 587456785 BEIQMMPJAMFVRI-NRFANRHFSA-N 446.341 4.650 0 1 IJAF COc1ccc(I)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587508328 UWDNZFIVQOAAEE-IBGZPJMESA-N 434.273 4.885 0 1 IJAF COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OCC(=O)N1CCCCC1 587514151 MEFNSEQKVKUTBQ-XMMPIXPASA-N 449.547 4.672 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1n[nH]c2ccc(Br)cc12 587547285 QCMZEEMSDSEARF-UWJYYQICSA-N 437.249 4.734 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(NC(=O)C(F)(F)F)c1 587549052 PMBBTANRWQWMLU-YLJYHZDGSA-N 429.350 4.596 0 1 IJAF CCOC(=O)[C@@H]1CC[C@H](c2ccccc2)[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587593439 DFWNFTYFBJUOLA-GJQBTRETSA-N 444.483 4.850 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(Br)cc2N)N1 587683150 VLNVFWJZOPKURU-VVVCHXIZSA-N 428.143 4.731 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2ccncc2)(C(F)(F)F)N1 587702093 DKHFVFKCRQGUMW-DYZYQPBXSA-N 431.227 4.548 0 1 IJAF Cc1ccc(NC(=O)[C@H](N=O)[C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)c1 587742476 LEOIHJHNPNCLJG-JBZDTAIVSA-N 448.336 4.728 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(Oc3ncccn3)cc2)N1 587772696 GCLCAXIAWUGMHM-ZSEKCTLFSA-N 428.305 4.968 0 1 IJAF CC(=O)N1C[C@@H]2CC[C@@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)c3cccc1c32 587777264 ZXTRDVHZQALKOP-UZRORNOBSA-N 429.333 4.610 0 1 IJAF Cc1ccc(-c2noc(C[C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)n2)cc1 587796848 QUDFLTUPPZFIFV-YEJXKQKISA-N 430.321 4.939 0 1 IJAF Fc1cccc2c1[C@H](c1sc(N3CCOCC3)nc1-c1ccccc1)N1CCC[C@@H]1C2 963113244 QHOODCVPHILYTB-AUSIDOKSSA-N 435.568 4.896 0 1 IJAF COc1ccc2c(c1OC)[C@H](c1c(C)cc(C)cc1C)N(C(=O)c1ccccc1N)CC2 963159476 PTGXDTTXICXTFK-VWLOTQADSA-N 430.548 4.999 0 1 IJAF CC[C@@H]1Nc2ccccc2NC2=C1[C@]1(CC(C)(C)C2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963521307 AZFLLKKMWCGKDO-INXRYCJYSA-N 447.579 4.885 0 1 IJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(C[C@H]1CC[C@@H](C(=O)O)C1)c1ccc(F)cc1 963609779 OJCNZUSMOXOQMD-PDVBNWKYSA-N 427.516 4.512 0 1 IJAF O=C(N[C@H]1CN2CCC1CC2)c1cc2ccc3cc(OCc4ccc(F)cc4)ccc3n2c1 1857540905 GIPODIVZRDKWMQ-VWLOTQADSA-N 443.522 4.635 0 1 IJAF C[C@@H]1CC[C@]2(C[C@@H]3O[C@@H]4[C@@H]5CC[C@@H]6C[C@H](O)[C@H](O)C[C@]6(C)[C@@H]5CC[C@]4(C)[C@@H]3[C@H]2C)OC1 2356467685 ZVWCWPUAQHAINU-PDWXAUKKSA-N 432.645 4.560 0 1 IJAF CCCCC[C@H]1CN(CCc2ccccc2)C(=O)[C@@H]1CC(=O)NCc1ccc(OC)cc1 15937311 CNGDVUAVYSLTQK-UKILVPOCSA-N 436.596 4.599 0 3 IJAF O=C(CN1CCN(c2nc(-c3ccccc3)cs2)CC1)Nc1ccc(Cl)c(Cl)c1 169341311 CUKMGFUQXZUIRT-UHFFFAOYSA-N 447.391 4.878 0 3 IJAF Cc1ccc(-c2nc(CCC(=O)c3ccc(C[C@@H]4SC(=O)NC4=O)cc3)c(C)o2)cc1 29549456 TZYFJVIQAJFCHT-NRFANRHFSA-N 434.517 4.668 0 1 IJAF CCC[C@@H](Nc1cncc(-c2ccc(CNC(=O)[C@H]3CCCNC3)cc2)n1)c1ccccc1 38320442 SAQCEPSGGCGGRA-BJKOFHAPSA-N 443.595 4.713 0 1 IJAF CCCCCc1nc2c(-c3ccc(Cl)cc3)n[nH]c2c(=O)n1NC(=O)c1cccc(C)c1 49112020 UAHRCHPBPLEMRS-UHFFFAOYSA-N 449.942 4.865 0 1 IJAF O=C(Nc1ccccc1Cl)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2Cc1ccccc1 95893623 YQBDQANYVYAZRB-RBZQAINGSA-N 433.939 4.721 0 1 IJAF CN(CCC[18F])C(=O)c1cc2ccccc2c(-c2ccccc2I)n1 101703516 JYVUQBFGPOGZEN-GJQNQZCXSA-N 447.282 4.938 0 1 IJAF CC(C)Oc1ccccc1N1CCCN(CCCCOc2ccc3ccc(=O)[nH]c3c2)CC1 113400303 OKJIXAFKUUQQCX-UHFFFAOYSA-N 449.595 4.687 0 1 IJAF CCc1ncc(Cc2ccc3cccc(OCCC(=O)O)c3n2)c2cc(OC)c(OC)cc12 145113677 RQHWSKRBODHGMJ-UHFFFAOYSA-N 446.503 4.807 0 1 IJAF CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2ccccc2n1 145179257 XCVHXLUZZXQNPB-UHFFFAOYSA-N 432.915 4.609 0 1 IJAF CC(=O)c1ccc(-n2c(O)c3c(c2O)[C@@H](C(=O)c2ccc(Cl)cc2)N2CCC[C@@H]32)cc1 169688647 JEGZDOCVMLYFFB-RXVVDRJESA-N 436.895 4.819 0 1 IJAF COc1cccc(OC)c1-c1cc([C@H](CC(=O)O)c2nnc(C)o2)cc(C(F)(F)F)c1 224280243 UOBWXOMMEIGGEB-HNNXBMFYSA-N 436.386 4.688 0 1 IJAF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@]13C=C(C(C)C)[C@H](C[C@H]21)[C@H]1[C@@H](O)CC[C@H](O)[C@H]13 473249924 ZKSLJLHPIPFTPJ-RNCWNSFVSA-N 430.629 4.732 0 1 IJAF COC(=O)c1cc(Br)c2[nH]c(-c3cnc(Cc4ccccc4)s3)nc2c1 587022594 RMLRBKZOCOSLND-UHFFFAOYSA-N 428.311 4.826 0 1 IJAF COc1ccc2nc(-c3nc4c(Cl)ncc(I)c4[nH]3)sc2c1 587034451 GCIWIWRCOMYDDE-UHFFFAOYSA-N 442.669 4.501 0 1 IJAF CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@H]1c1nc2ccc(S(N)(=O)=O)cc2[nH]1 587072717 VKSLXFRJEWGKRN-SIKCBANDSA-N 436.364 4.883 0 1 IJAF O=C(O)c1ccc(F)c(-c2ccc(-c3nc4ccc(CN5CCOCC5)cc4[nH]3)c(F)c2)c1 587138474 KLQKPZXBGLGWKO-UHFFFAOYSA-N 449.457 4.706 0 1 IJAF CC(=O)Nc1ccc2c(c1)[C@]1(CCO2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335822 MIEVVHAYLRSMJG-NOZRDPDXSA-N 433.435 4.527 0 1 IJAF Cc1nc(N2CCCCC2)ncc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587346692 SKEXPNGHBZMTPG-JYFHCDHNSA-N 447.510 4.894 0 1 IJAF COc1cc(Br)cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587684623 ZFQKXEKDKAHYQT-XYZCENFISA-N 429.127 4.983 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2ccc(F)cc2)(C(F)F)N1 587716558 DLNICMGLTMRLMV-DGIBIBHMSA-N 430.239 4.995 0 1 IJAF Cc1nn2c(C(F)(F)F)ccnc2c1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587718152 HUGAMTGEDUETCB-ZKANADHPSA-N 443.242 4.582 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC[C@@H]2NC(=O)OC(C)(C)C)N1 587749413 PFNNMJSNTUNYBG-ZINOCKGTSA-N 427.358 4.785 0 1 IJAF Cc1c(C(=O)O)oc2c1[C@]1(CC(C)(C)C2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587827825 LKXRPXBMSUIXKM-CWKPULSASA-N 436.321 4.938 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cncn1-c1ccc(F)cc1 587864459 KBQPCRUUZYDOOQ-UHFFFAOYSA-N 444.388 4.981 0 1 IJAF COC(=O)c1cc(-n2c(O)cc(-c3ccc(F)cc3)c2O)c(Cl)cc1Br 587935559 BXHDTIBTFGLSEJ-UHFFFAOYSA-N 440.652 4.897 0 1 IJAF CCCC/C=C/c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 587966125 SBRMOSRCRIDRNR-VOTSOKGWSA-N 431.584 4.766 0 1 IJAF Cc1cccc([C@@H]2CC[C@H](C(=O)N[C@H](Cc3ccc(Cl)cc3)c3ccccn3)C(=O)N2)c1 618015441 HANUBGJSUKGQAP-WPFOTENUSA-N 447.966 4.711 0 1 IJAF 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441.527 4.968 0 1 IJAF COc1cccc(N(C(=O)OC[C@H]2CC[C@H](COCC(=O)O)CC2)c2ccccc2)c1 168586066 RPNYUFBHLRPFJE-KDURUIRLSA-N 427.497 4.878 0 1 IJAF COc1cc(/C=C/C(=O)N2CCC[C@@H](n3c(C)cc4ccccc43)C2)cc(OC)c1OC 169348266 SNNMFPPQRBWNDA-RJRNSMGGSA-N 434.536 4.852 0 1 IJAF C[C@H]1c2nnn(-c3ccc(F)cc3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl 218476521 XLZGCNKHCRIVJC-NSHDSACASA-N 438.812 4.838 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc(C)c(F)cc3[nH]2)c1 586930617 MVYZRTCWAAYURR-UHFFFAOYSA-N 444.576 4.698 0 1 IJAF Clc1ccc(Br)cc1-c1nc2cc(I)cnc2[nH]1 586979768 AMPLAIITKYYMQH-UHFFFAOYSA-N 434.462 4.645 0 1 IJAF N[C@H](Cc1cccc(Br)c1)c1nc2cc(Br)c(F)c(F)c2[nH]1 586985115 ZGNAHXZCEHCUIN-SNVBAGLBSA-N 431.078 4.609 0 1 IJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3ccc(C(C)=O)cc3[nH]2)c1 587048516 JJVCZLXLEYVNAT-UHFFFAOYSA-N 426.904 4.729 0 1 IJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3c(I)cnc(Cl)c3[nH]2)c1F 587152818 RIVXBEHGNHIRCQ-YUMQZZPRSA-N 431.611 4.765 0 1 IJAF 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C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(F)cc2)(c2cc(C=O)n(C)c2)N1 587737657 ZJYUIRMSXBLJOC-DMZKTXOQSA-N 445.307 4.704 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H]3CCN(C(=O)OC(C)(C)C)[C@H]3C2)N1 587766178 FTXAJMWKZKHLPZ-FCQGJPJTSA-N 439.369 4.737 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3nc(-c4cccnc4)ncc32)N1 587776836 DXXKQUJOPPXGLS-DMZKTXOQSA-N 439.332 4.554 0 1 IJAF COC(=O)c1ccc2c(c1)CCCC[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587808162 NJNCLLISNZNDNP-MCMMXHMISA-N 432.333 4.879 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)([C@H]2CCC[C@H]2C(=O)O)N1 587828026 QYLLSCAIYBWRNO-DJPHASSASA-N 432.333 4.867 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cc(OC)c(O)c(OC)c1 587858375 GYUJOKPEDOFEPZ-UHFFFAOYSA-N 437.279 4.667 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)COc1cccc2ccccc12 587867192 ACTWHKBJSLYKFR-UHFFFAOYSA-N 427.382 4.845 0 1 IJAF FC(F)(F)c1cccc(N2CCN(CCCCNc3noc(-c4ccccc4)n3)CC2)c1 653782596 PGRBVTQKNJBFKH-UHFFFAOYSA-N 445.489 4.770 0 1 IJAF Cc1ccc(-n2cccc2[C@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c(C)c1 962646978 TYPRQXXBZXZGHV-SHQCIBLASA-N 425.532 4.830 0 1 IJAF Cc1ccc(C)c(Oc2cccc(Cl)c2[C@H]2N[C@@H](C(=O)O)Cc3c2nn(C)c3C)c1C 962703433 BSIDJZQXGRQTEK-XMSQKQJNSA-N 439.943 4.788 0 1 IJAF COc1ccc([C@]2(CCc3cccc(F)c3)NCCc3ccc(C(=O)N(C)C)cc32)cc1 962920460 AYYFHPPHIQJPOM-MHZLTWQESA-N 432.539 4.558 0 1 IJAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@](C(=O)c2ccccc2)(c2ccc(Cl)cc2)N1 963222603 HCAGIKLBQSLZSM-BVAGGSTKSA-N 442.902 4.614 0 1 IJAF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3cccnc3O[C@@H](C)C(F)(F)F)c12 1772640101 UKLPTQAVQZXNDG-LBPRGKRZSA-N 439.463 4.766 0 1 IJAF CCCNC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OCc3ccccc3)cc1C[C@H]2CC 1857656652 TUTILOAXEMJXSI-HXUWFJFHSA-N 446.547 4.750 0 1 IJAF CC1=C[C@H](CNC(=O)COc2ccccc2)[C@H](C(C)C)C[C@H]1Cc1nc2cccnc2[nH]1 2356483841 ZQLCIZMNXQOAJO-VWPQPMDRSA-N 432.568 4.550 0 1 IJAF CCOC(=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(=O)[C@]12C 2356601104 JOLKBUSRBZYZEH-SGDUMRNKSA-N 430.585 4.552 0 1 IJAF O=C(N[C@@H]1CCCc2ccccc21)C1CCN(C(=O)c2sccc2-n2cccc2)CC1 6577485 YPJGUJIGDCUKPC-OAQYLSRUSA-N 433.577 4.585 0 3 IJAF Cc1ncccc1C(=O)N1CCC[C@H](c2cc(C(=O)Nc3ccc(C(C)(C)C)cc3)no2)C1 61930726 HKBUOVAMJROSPD-SFHVURJKSA-N 446.551 4.948 0 3 IJAF O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccc(Cl)cc1)c1ccccc1 13736214 JYTLTYKPVLVMNT-QHCPKHFHSA-N 432.907 4.906 0 1 IJAF COc1ccc(NC(C)=O)cc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 13740875 KJAGCMXHUYDGQP-UHFFFAOYSA-N 441.503 4.582 0 1 IJAF CCSc1ccnc(C[S@@](=O)c2nc3ccccc3n2COC(=O)C(C)(C)C)c1C 13820842 AMCHTRQFBMRLJJ-PMERELPUSA-N 445.610 4.706 0 1 IJAF COc1cc(CCC[C@H](O)COc2cccc3c2[C@]2(O)CCCCC[C@@H]32)cc(OC)c1 17220285 JDKJYJAISDYKKQ-CZZAQMAHSA-N 426.553 4.715 0 1 IJAF COc1ccc(/C=C/C(=O)O)c(OCC[C@]2(C)CCc3c(C)c(O)c(C)c(C)c3O2)c1 45339856 YQMZJMKFBPBGJZ-PMDNVAFQSA-N 426.509 4.977 0 1 IJAF Cc1cccc2c(-c3cccc(Oc4cccc(S(C)(=O)=O)c4)c3)c(C(N)=O)cnc12 45390939 XBDCCVVGSIGGTL-UHFFFAOYSA-N 432.501 4.505 0 1 IJAF C[S@@](=O)c1c(-c2ccccc2)nc2ccccc2c1C(=O)N[C@H](c1ccncc1)C1CC1 66077045 INEHHKCWNRGOMY-UDNBHOFDSA-N 441.556 4.915 0 1 IJAF Cc1ccccc1CNc1ncnc2c1nc(-c1ccccc1)n2CCN1CCCCC1 82180098 CZFKINWIDHEADJ-UHFFFAOYSA-N 426.568 4.900 0 1 IJAF Cc1ccc(-c2nc3c(NCc4ccccc4C)ncnc3n2CC[C@H]2CCCN2C)o1 82180314 GJIYMBLFTNHILC-HXUWFJFHSA-N 430.556 4.800 0 1 IJAF CO[C@H]1N(C(=O)OC(C)(C)C)c2ccccc2[C@@]12CN=C(N(C)c1ccccc1)S2 96938416 NPMAVUUMJVXNNL-XXBNENTESA-N 425.554 4.849 0 1 IJAF CCNC(=O)N1CCC(c2ccc3c(c2)C(C)(C)c2[nH]c4cc(C#N)ccc4c2C3=O)CC1 114801215 ACOWGXWHMCZZMS-UHFFFAOYSA-N 440.547 4.819 0 1 IJAF Cc1cccc(-c2ocnc2C(=O)Nc2cnn(CCn3ccc4ccc(F)cc43)c2)c1 201538065 HSVZFGQFEGIBEV-UHFFFAOYSA-N 429.455 4.893 0 1 IJAF Cc1cn(C)c2cc(-c3cccc(OC[C@H](O)CN4CCc5ccccc5C4)c3)ccc12 218394554 PVXUEBUTUWUHMR-RUZDIDTESA-N 426.560 4.952 0 1 IJAF Cc1ccccc1C[C@H](N)COc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3 223686326 ILHDZJTWYHRCFB-IBGZPJMESA-N 430.577 4.889 0 1 IJAF NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3F)cc(-c3ccccc3)n2)CC1 299826340 LQRNKEZOAHHVCH-UAPYVXQJSA-N 433.531 4.598 0 1 IJAF COc1cc(OC)cc(OCc2ccc(CCN3CCN(c4ccccc4)CC3)cc2)c1 299841327 ZGIHIXUBQCCHAS-UHFFFAOYSA-N 432.564 4.648 0 1 IJAF COc1ccc(Cl)cc1S(=O)(=O)c1c[nH]c2ccc(C(=O)Nc3ccccc3)cc12 299855388 DVUOBYHDRNNVRL-UHFFFAOYSA-N 440.908 4.915 0 1 IJAF CCC[C@@H]1CN(CCCC[C@H]2CNC(=N)N2CC2CCCCC2)C(=N)N1C[C@H](C)CC 299863464 PAKFODRRZWQRAU-AKIFATBCSA-N 432.701 4.713 0 1 IJAF Nc1noc2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(F)c(F)c5)CC4)cc3)c12 299868395 RHDFDRZVSCRIIT-UHFFFAOYSA-N 448.429 4.713 0 1 IJAF CCOC(=O)c1cc(Br)c2nc(-c3nn([C@@H](C)CC)cc3Cl)[nH]c2c1 587080653 SAVNZGDSTUYOTH-VIFPVBQESA-N 425.714 4.990 0 1 IJAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cnc3ccccc3c2[nH]1 587140058 ALUCAGGUZZTEGR-SFHVURJKSA-N 446.935 4.969 0 1 IJAF C[C@@]1(CCCOc2ccccc2C(N)=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338210 RBLCMQVUJVZZRV-OZXSUGGESA-N 449.478 4.607 0 1 IJAF O=C(O)CSC[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369533 KELVGOOBWGAQIV-VWNXMTODSA-N 438.476 4.604 0 1 IJAF COc1cc2c3c(c1)O[C@@]1(CCN(C(=O)OC(C)(C)C)[C@@H](Cc4ccccc4)C1)[C@@H](C2)C3=O 587439995 XUAKRRSYCDFGBJ-BKCZMFJTSA-N 449.547 4.824 0 1 IJAF COc1cc2c3c(c1)O[C@](C)([C@@H](C)Oc1ccc4c5c(c(=O)oc4c1C)CCC5)[C@@H](C2)C3=O 587450858 GTXKZTPUZFZRDC-CFHPXMRMSA-N 446.499 4.572 0 1 IJAF C[C@H](NC(=O)OC(C)(C)C)[C@]1(C2CCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576049 DUHNWGKVBOVVJA-YSANICFGSA-N 439.508 4.806 0 1 IJAF COc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1CN1CCCC1 587594664 NMYFIRVSCVZLFN-RPLLCQBOSA-N 445.515 4.874 0 1 IJAF CCCCS(=O)(=O)c1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587607801 NZYKHLFREPXVGZ-URXFXBBRSA-N 438.501 4.669 0 1 IJAF Cc1nn(C[C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)c1Br 587677841 JDGKREKHBYCURO-XYZCENFISA-N 445.174 4.614 0 1 IJAF Cc1cc(Br)cnc1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587685952 RRUKALBHNVQJCK-BMLIUANNSA-N 428.143 4.852 0 1 IJAF CCCn1nc(C)cc1[C@@]1(C(F)(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587710084 QLFJPEVZWCWSCC-QGHHPUGFSA-N 434.275 4.843 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(F)c(O)c(Br)c2)N1 587721283 PJSZIDODHUNXOK-KWKYVRJSSA-N 433.090 4.819 0 1 IJAF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1-n1cnc(C)c1 587755050 NYWIAUBFBMBFPJ-LAJNKCICSA-N 430.321 4.715 0 1 IJAF COc1ccccc1CC(=O)Nc1cnc2cnc(-c3cccc(Cl)c3Cl)cn12 653665374 GSGCGXZUDRKROP-UHFFFAOYSA-N 427.291 4.893 0 1 IJAF O=C1Nc2c(cc(F)c(F)c2Br)[C@]12NCCc1cc(-c3ccccc3)ccc12 962668547 NOFXJSVDDSINDL-QFIPXVFZSA-N 441.275 4.736 0 1 IJAF CC(C)(C)C(=O)Nc1ncc(F)cc1[C@H]1c2cccc(F)c2CCN1[C@H]1CCSC1 962694550 DPAPTZPYSCTMCX-MGPUTAFESA-N 431.552 4.797 0 1 IJAF Cc1ccccc1[C@@]1(c2cccc(CN3CCCC3)c2)N[C@H](C(=O)O)Cc2cccc(F)c21 962901778 SVDBZQLVHSWYFS-LBNVMWSVSA-N 444.550 4.621 0 1 IJAF CN1CCN(Cc2ccccc2[C@]2(C3CCC3)c3ccc(F)cc3C[C@@H]3CCCN32)CC1 963117157 XQALWZIJCYATOY-LBNVMWSVSA-N 433.615 4.637 0 1 IJAF Oc1ccc2c(c1)[C@@]13CCN(CC4CC4)[C@@H](C2)[C@@]12CC[C@H]1[C@H]3[C@@H](CN1Cc1ccccc1)C2 1772631939 RMSCVXDJUOMICG-IAPQBRSKSA-N 440.631 4.971 0 1 IJAF O=C(O)C1(COc2ccc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cn3)cn2)CCC1 1857560064 XBJBLRKYBAQWRR-UHFFFAOYSA-N 434.883 4.974 0 1 IJAF CC1(C)CCc2cc(C3=C(O)C(=Cc4ccc5c(c4)C[C@H](C(C)(C)O)O5)OC3=O)ccc2O1 2356324353 QKFPWZKTZYTQIO-JOCHJYFZSA-N 448.515 4.732 0 1 IJAF CC(C)(C)c1ccc(CC(=O)N2CC[C@@]2(C)C(=O)NCc2cccc3ccccc23)cc1 61908883 UEKVOFVVFJHDAN-NDEPHWFRSA-N 428.576 4.987 0 3 IJAF O=C(Nc1ccccc1Cl)c1cc([C@H]2CCCN(C(=O)CCc3ccccc3)C2)on1 61925894 PCGWWQDDKYMBKD-SFHVURJKSA-N 437.927 4.919 0 3 IJAF Cc1nc2ccc(C(=O)N3CCN(C(=O)OCc4ccccc4)CC3)cc2n1C1CCCC1 203474971 ZPTICEXORBWHOP-UHFFFAOYSA-N 446.551 4.554 0 3 IJAF CSCC[C@H](NC(=O)c1ccc(CCc2cccnc2)cc1-c1ccccc1C)C(=O)O 27767805 OJMDOBBZTGRJTI-DEOSSOPVSA-N 448.588 4.778 0 1 IJAF O=c1c(-c2ccc(Br)cc2)c(-c2ccccc2)c(-c2ccccc2)nn1CCO 29208172 RHFOZLNEMXQTOT-UHFFFAOYSA-N 447.332 4.999 0 1 IJAF CC(C)(C)[C@@H](O)c1nc2c(C(F)(F)F)cccc2c(O)c1C(=O)Nc1nccs1 29229641 BXSRUDNNNKMNFU-HNNXBMFYSA-N 425.432 4.748 0 1 IJAF Cc1c[nH]c2ncnc(N[C@@H](C)c3nc4cccc(C)c4c(=O)n3-c3cccc(F)c3)c12 38253895 ZWCUNRDFHRJPJI-HNNXBMFYSA-N 428.471 4.586 0 1 IJAF CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCCCC3)n2)cc1 38428863 FUIHJVJXGTVUJU-UHFFFAOYSA-N 437.573 4.742 0 1 IJAF CC(C)(C)OC(=O)C1=C(N2CCCC2)[C@@H]2c3ccccc3S[C@]12C(=O)OC(C)(C)C 40764000 GRPTXKXXBXTROF-XDHUDOTRSA-N 429.582 4.662 0 1 IJAF Cc1c(CN2CCN(C(=O)Nc3ccc(Br)nc3)CC2)sc2ccccc12 43019552 UEJLCTSBHWSPJT-UHFFFAOYSA-N 445.386 4.717 0 1 IJAF CC(C)Nc1nc(NCCc2c[nH]cn2)nc(Nc2ccc(Oc3ccccc3)cc2)n1 45195234 PWQBUSPKYPTHME-UHFFFAOYSA-N 430.516 4.606 0 1 IJAF COc1cc2nc(NCc3ccc(Cl)cc3)nc(NC[C@@H]3CCCO3)c2cc1OC 82125498 MUHJLORPWWZXLJ-INIZCTEOSA-N 428.920 4.503 0 1 IJAF Nc1ncc(C(=O)Nc2ccccc2)c2sc(-c3ccc(N4CCOCC4)cc3)cc12 82157781 JCLVRHLKXKPHHX-UHFFFAOYSA-N 430.533 4.634 0 1 IJAF CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2coc3ccc(C)cc3c2=O)C2=C(O)CCCC2=N1 101471928 NCODQBRTUJNSGU-HJPURHCSSA-N 449.503 4.632 0 1 IJAF CC(C)n1nc(-c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)c2c(N)ncnc21 140215485 KSHNKFLLYOMPNI-UHFFFAOYSA-N 440.429 4.928 0 1 IJAF CN1Cc2ccc(NC(=O)N[C@@H]3CC(C)(C)Oc4nc(C(F)(F)F)ccc43)cc2NC1=O 143399353 ZULDZZKYDAIOPO-OAHLLOKOSA-N 449.433 4.502 0 1 IJAF CCC[C@@H](O)c1ncc(-c2cc(-c3ccccn3)c3sc(NC(=O)NCC)nc3c2)cn1 144680680 NCZLPTIUGGTUBA-LJQANCHMSA-N 448.552 4.790 0 1 IJAF Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)[C@@]2(c4ccccc4)CCN(C)[C@@H](C3)C2)cc1 169320336 ZCQYXKCTUOVWMT-NVQXNPDNSA-N 433.573 4.699 0 1 IJAF CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CCC(=O)NC3)nn2-c2ccccc2)c1 169707090 DNUQDHCXMBRPDX-KRWDZBQOSA-N 438.478 4.506 0 1 IJAF O=C(O)[C@@H]1CCCN1C(=O)c1cccc(COc2ccc(-c3cccc4c3OCC4)cc2)c1 221669306 BDWDYPDBQUYPBF-DEOSSOPVSA-N 443.499 4.557 0 1 IJAF O=C(N[C@@H]1CCC[C@@H]1O)c1cnc(Oc2ccc3c(c2)CC[C@H](c2ccccc2)O3)s1 230466255 GOBMJAJSTGQFQH-HSALFYBXSA-N 436.533 4.645 0 1 IJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3c(C)cnc(Cl)c3[nH]2)c1 587050676 ZOGHAWVAWYAHLV-BQYQJAHWSA-N 432.311 4.964 0 1 IJAF Cc1ccc2c3c(c4c(nc13)[C@]1(CS(=O)(=O)O)CC[C@H]4C1(C)C)-c1ccccc1C2=O 587101397 GEGVAMQYJLMRAF-CRICUBBOSA-N 433.529 4.797 0 1 IJAF Cc1c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cnn1-c1ccccn1 587342336 NCUJJXIEEJOZPG-ILBGXUMGSA-N 429.451 4.695 0 1 IJAF COc1cc2c3c(c1)O[C@](/C=C\N(C)C)([C@H](C)Oc1cccc(C(F)(F)F)c1)[C@@H](C2)C3=O 587420362 FXNOGONGVYEYIY-AMEGXGJTSA-N 447.453 4.743 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(Br)c(OC(C)=O)c(OC)c1)CC2=O 587455995 ILENRODZSMZDJM-GOSISDBHSA-N 449.297 4.748 0 1 IJAF COC(=O)COc1ccc(Br)cc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587505644 VDWKMNDHJHKLGW-HXUWFJFHSA-N 445.309 4.586 0 1 IJAF COc1ccc(Br)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1O 587537353 DEQJTCBXSQMDKF-LAUBAEHRSA-N 443.249 4.572 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(Br)ccc2c1OCO2 587539460 INWVTQLYPLWSKZ-LAUBAEHRSA-N 441.233 4.586 0 1 IJAF O=C(O)c1[nH]c2ccc(Cl)cc2c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587552024 MKHLQTRUNUUWSQ-GCJKJVERSA-N 435.819 4.928 0 1 IJAF CCOC(=O)CCc1[nH]c2cccc(F)c2c1CC(=O)c1ccc(Br)cc1 587632574 KJOIELFQQDOMTK-UHFFFAOYSA-N 432.289 4.991 0 1 IJAF C[C@@H](CC(=O)O)c1c(-c2ccc(Br)cc2)[nH]c2ccc(S(C)(=O)=O)cc12 587648899 NVPHJNFFKPQQPO-NSHDSACASA-N 436.327 4.579 0 1 IJAF CCCCCNC(=S)n1nc(-c2ccc(OCC)c(OCC)c2)c2ccccc2c1=O 587671380 RGPKFQXIJQGJSH-UHFFFAOYSA-N 439.581 4.774 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(=O)NCc2ccc(Cl)cc2)N1 587693012 CVLCSIUWOXUFQJ-ODXCJYRJSA-N 439.756 4.698 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)[C@H]2c1ccncc1 587779064 PWUGBGSIAUIDHP-ZGIXAACCSA-N 437.312 4.741 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)CCC(=O)O)(c2ccccc2)N1 587831213 WNUSPNCENOEEJA-FPTDNZKUSA-N 448.332 4.580 0 1 IJAF COc1ccc2cc([C@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)c(=O)oc2c1 587839723 GMMPSZGKAGVUSE-MQJDWESPSA-N 432.289 4.501 0 1 IJAF O=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1ccc(-c2cnco2)cc1 653737547 FMKAUHQQULAXBH-UHFFFAOYSA-N 445.544 4.943 0 1 IJAF Cc1onc(-c2ccc(F)cc2)c1[C@H]1N[C@@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962711745 MVPDFSUELTWEJU-APWZRJJASA-N 438.352 4.635 0 1 IJAF CN1CCN(Cc2ccccc2[C@]2(C3CCC3)c3ccc(F)cc3C[C@H]3CCCN32)CC1 963117164 XQALWZIJCYATOY-LEAFIULHSA-N 433.615 4.637 0 1 IJAF O=C(O)c1ccnc2cc([C@H](OCCN3CCC(F)(F)CC3)c3ccccc3Cl)[nH]c12 1772580584 QCUMGQXPGZQHID-HXUWFJFHSA-N 449.885 4.752 0 1 IJAF O=S(=O)(c1ccccc1)c1cc2c(nc1O)-c1c(ccn1Cc1ccccc1)CCC2 1772584286 DRFDVEOSTIDJSF-UHFFFAOYSA-N 430.529 4.626 0 1 IJAF CC(C)c1nnc(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)s1 1857607826 DGJJSBRBADAXAU-QGZVFWFLSA-N 426.496 4.991 0 1 IJAF CC1=C[C@@H]2C=CC[C@H](C)C(=O)[C@H](C)CCC(=O)[C@]23C(=O)N[C@H](Cc2ccccc2)[C@H]3[C@H]1C 2356720351 XXCJVNMYGXUDBR-MYZXOEMNSA-N 433.592 4.693 0 1 IJAF O=C(N[C@@H]1CCCC[C@H]1O)c1c(-c2ccccc2F)noc1-c1ccc(F)cc1Cl 775008 FGZYFRKPCDHXDZ-QZTJIDSGSA-N 432.854 4.974 0 1 IJAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4050832 GUQJHEGHAHSETN-MUSDWVDSSA-N 442.559 4.969 0 1 IJAF CN(C)C(=O)NCCN1CCC(c2cn(-c3ccc(F)cc3)c3cc(Cl)ccc23)CC1 13731208 MPFZVQLLBTWGHH-UHFFFAOYSA-N 442.966 4.874 0 1 IJAF Ic1nc(NCc2ccccc2)c2ncn(C3CCCCC3)c2n1 13834615 PMLGWQLPNQHQLP-UHFFFAOYSA-N 433.297 4.548 0 1 IJAF COc1cc([C@H]2OC[C@@H]3[C@@H](c4ccc(OCC=C(C)C)c(OC)c4)OC[C@H]23)ccc1O 14657779 AEUNPKMMYWMUQF-QKFIJCJASA-N 426.509 4.830 0 1 IJAF O=c1ccc(-c2ccccc2)nn1CCCCNC(=S)Nc1cccc2ccccc12 27215198 KFCRSRHBZOHABI-UHFFFAOYSA-N 428.561 4.830 0 1 IJAF CCCN(CCCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2c(F)ccc(C(N)=O)c2C1 34801044 AWTICCZHEMZKBF-SFHVURJKSA-N 441.522 4.583 0 1 IJAF CCC(CC)[C@@H](NS(=O)(=O)c1ccc(Cl)s1)c1ccnn1-c1ccc(O)cc1 45283694 BQDDNIBYFOIWPY-LJQANCHMSA-N 439.990 4.749 0 1 IJAF Cc1ccc(-c2nc3c(NCc4cccc(F)c4)ncnc3n2CC[C@@H]2CCCN2C)o1 82181657 HYAIZMGXZUACQR-IBGZPJMESA-N 434.519 4.630 0 1 IJAF Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc([C@H](C)N3CC[C@H](O)C3)cnc12 84688167 JSVWEGWBBVUOER-MBSDFSHPSA-N 445.563 4.712 0 1 IJAF C[C@](O)(c1ccc(N(C2CCC2)S(=O)(=O)c2ccccc2Cl)cc1)C(F)(F)F 84711949 DYTOJDIQEJWLBE-SFHVURJKSA-N 433.879 4.858 0 1 IJAF CCOC(=O)C1=C/C(=C\CC(C)C)c2c(cc3c(c2OC)[C@@H]2C=CC[C@@](C)(O)[C@H]2O3)O1 85595039 CUZGGBCCHHOTCE-MQWQRYLQSA-N 426.509 4.520 0 1 IJAF biogenic,in-vitro C[C@H]1CC(c2ccncc2CC(=O)c2nc(-c3c(F)cccc3F)ccc2N)=C[C@@H](O)C1 96177748 GTDZOSPVCRNODB-YOEHRIQHSA-N 435.474 4.604 0 1 IJAF COc1ccccc1OCCNC[C@H](O)CCCCOc1cccc2[nH]c3ccccc3c12 96939441 YDPPGQYSCUFJMI-HXUWFJFHSA-N 448.563 4.908 0 1 IJAF COc1ccc2cc([C@@H](C)C(=O)N3CCC[C@H]3C(=O)OCCCc3cccnc3)ccc2c1 98082554 SIFGGZSMLIDCCD-CLOONOSVSA-N 446.547 4.514 0 1 IJAF O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1ccccc1)NCc1ccccc1 100705766 XQTVEVUXUCVUMP-UHFFFAOYSA-N 440.528 4.639 0 1 IJAF CCc1ccc(CCOc2ccc(C3=NO[C@@H](Cc4ccc5c(c4)OCO5)C3)cc2)nc1 103296668 BQWFTRZYCQLVQW-QHCPKHFHSA-N 430.504 4.730 0 1 IJAF CC[C@H]1CCCCN1CCCNC(=O)c1ccc(CSc2nc3cc[nH]cc-3n2)cc1 103584967 MEVMYWABZQTHEA-FQEVSTJZSA-N 437.613 4.586 0 1 IJAF CCN(CC(=O)Nc1ccccc1)C(=O)c1cc(-c2cccs2)nn1-c1ccccc1 169342117 GATDQRXXRDGOKL-UHFFFAOYSA-N 430.533 4.702 0 1 IJAF NCC[C@@H](C(=O)NCc1ccccc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1 169349919 CEGPXKHTVSCYAW-MHZLTWQESA-N 439.603 4.618 0 1 IJAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H](c4ccccc4)C(F)(F)F)ncc23)ccn1 205440272 JKVYEWVDMOKPKV-LJQANCHMSA-N 426.402 4.753 0 1 IJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1ccc(Cl)cc1 299878717 JPFVQVLJKWOCFG-CCPTVDRVSA-N 431.916 4.745 0 1 IJAF O=[S@](CCCc1nc2cc(Cl)c(F)c(F)c2[nH]1)c1ccc(Br)cc1 586961953 ZLJBTFIZSXCVNL-XMMPIXPASA-N 433.705 4.997 0 1 IJAF COc1cncc2nc(CSc3nnc(-c4ccccc4F)n3-c3ccccc3)[nH]c12 587152579 ADCFDRZQQHPJRY-UHFFFAOYSA-N 432.484 4.646 0 1 IJAF O=C(N[C@@H](c1ccccc1)c1nc2c(Br)cnc(Cl)c2[nH]1)c1ccccc1 587217328 CEJPBQZAGPUWGG-HNNXBMFYSA-N 441.716 4.893 0 1 IJAF C[C@@]1(c2ccc(Br)cn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587320482 ALIWHAWOZAEQFI-FPOVZHCZSA-N 428.257 4.963 0 1 IJAF CN(CC[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)C(=O)OC(C)(C)C 587341906 ZTHRALXOAYKJIK-HYBUGGRVSA-N 429.488 4.906 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(NC(=O)OC(C)(C)C)ncc1Br)O2 587374564 ZAMAZBCAMJWYBU-MRXNPFEDSA-N 448.317 4.788 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1ccc(Br)cc1N1CCCCC1)[C@@H](C2)C3=O 587411112 BQKKDEDZVQIPIK-JTSKRJEESA-N 428.326 4.937 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc3c(c1)OCO3)(c1c(N)sc3c1CCCC3)O2 587413660 IIOSMLJLHUWKID-VWLOTQADSA-N 448.544 4.737 0 1 IJAF COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1sc(N)nc1-c1ccccc1)[C@@H](C2)C3=O 587453747 YVPBVVZUJBDGBI-AFMDSPMNSA-N 440.524 5.092 0 1 IJAF O=C1C[C@@]2(CCCC[C@@H](N3C(=O)c4ccccc4C3=O)C2)Oc2c1ccc1c2CCCC1 587516639 DPEGMJDLUSENDZ-CLYVBNDRSA-N 429.516 4.898 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(Br)cc2[nH]ncc12 587538758 BOAVKNTWWOYBPD-WIYYLYMNSA-N 437.249 4.734 0 1 IJAF O=C(O)c1cc([C@@]2(C3CCCCC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c[nH]1 587591233 VESHSAHVLVASOO-PXDATVDWSA-N 433.460 4.856 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]c3ncc(Br)cc23)N1 587684858 QBWBPTFXRAWHLT-VPTHRUTESA-N 439.126 4.851 0 1 IJAF CC(=O)n1cc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(C)cnc21 587759782 VMJYYKCPFLVMJJ-XUSGNXJCSA-N 430.321 4.704 0 1 IJAF COc1ccc(C=O)cc1-c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587785562 BWRKZKQRJZQWEI-UHFFFAOYSA-N 441.896 4.505 0 1 IJAF CN(C)[C@@]12C[C@H](c3ccccc3)[C@@H](CN(C(=O)CN3CCCCC3)C1)[C@H](c1ccccc1)C2 653890258 GNIDNLDAMIFXDP-HZORMCCOSA-N 445.651 4.593 0 1 IJAF Cn1cc([C@H]2c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)c(-c2ccncc2)n1 961753013 XAJHZCXQNNJYIP-XMMPIXPASA-N 445.567 4.723 0 1 IJAF COc1cc2c(cc1OC)[C@](C)(c1ccc(Br)c(F)c1OC)N(C)[C@H](C)C2 962578045 WWZTURGSJHMGCH-GTJPDFRWSA-N 438.337 4.754 0 1 IJAF COc1ccc([C@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)c(Br)c1O 962705112 JJLAFTYFNMMBEO-HXPMCKFVSA-N 438.362 4.755 0 1 IJAF COc1ccc(CC[C@]2(c3cccc(F)c3)NCCc3ccc(C(=O)N(C)C)cc32)cc1 962926975 CNZRNRZHQFJGPX-HHHXNRCGSA-N 432.539 4.558 0 1 IJAF COc1ccc2c(c1)[C@]([C@@H]1CCCN(C(=O)OC(C)(C)C)C1)(C(F)(F)F)N[C@@H]1CC[C@H]21 962991934 GIXXBDQVYXHOCO-JKSNUHTCSA-N 440.506 4.949 0 1 IJAF CC=C(C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](CC=C3CO[C@H](O)[C@@H]32)C(C)(C)[C@@H]1OC(=O)[C@H](C)CCC 2356429117 KTMAHCPMPKRWOV-BWXATGFHSA-N 448.600 4.560 0 1 IJAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)CC[C@@H]3C(C)(C)OC(=O)CC[C@]3(C)[C@H]1C2 2356755409 IPIYDMBLPWQZGB-RLSDKQNMSA-N 428.525 4.516 0 1 IJAF CCCCc1ncc(/C=C(\C[C@@H]2CCCS2)C(=O)O)n1Cc1ccc(C(=O)O)cc1 13831929 MTCHFCCWJMAHAL-YWFITGJYSA-N 428.554 4.726 0 1 IJAF CCCCCCN1CC(=O)N2[C@@H](c3ccccc3C)c3[nH]c4ccccc4c3C[C@@H]2C1=O 15955353 JQJGNHQLNMHENL-BVAGGSTKSA-N 429.564 4.742 0 1 IJAF biogenic COc1cc([C@@H]2c3[nH]c4c(ccc5ccccc54)c3C[C@H]3COC(=O)N32)cc(OC)c1O 26013796 KXRKKHSCVLBQRD-NPMXOYFQSA-N 430.460 4.510 0 1 IJAF CN(CCc1cccc(OCC(=O)O)c1)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 28871569 IIZNVFDSFGYRQE-UHFFFAOYSA-N 439.515 4.953 0 1 IJAF O=C1CC2(CCN(C(=O)c3cccc4cn[nH]c34)CC2)Oc2cc(-c3ccccc3)ccc21 49112816 QWMQXJJMZQKZCT-UHFFFAOYSA-N 437.499 4.870 0 1 IJAF CCCCCCOc1ccc(-c2nc(C(=O)NCC(=O)NCC3CCCCC3)co2)cc1 82071922 YZNJWEJWNWQDGQ-UHFFFAOYSA-N 441.572 4.727 0 1 IJAF O=C(Nc1ccc(-c2nnc(NCCCN3CCCCC3)o2)cc1)c1ccccc1Cl 84602717 RCLZRXYPQNWCKU-UHFFFAOYSA-N 439.947 4.930 0 1 IJAF Clc1ccc(-c2ccc(C3=NOCCCN3c3ccc(N4CCNCC4)cc3)o2)cc1 84711599 WRMUTPNZHUXZIZ-UHFFFAOYSA-N 436.943 4.598 0 1 IJAF OC1(c2cccc(C(F)(F)F)c2)CCN(c2[nH]cnc3c4cc(F)ccc4nc2-3)CC1 102315155 KLQCMYKIYFHRNL-UHFFFAOYSA-N 430.405 4.709 0 1 IJAF aggregator Oc1onc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c1-c1ccc(F)cc1 103235685 GZPFDAFEABEMRY-UHFFFAOYSA-N 432.455 4.829 0 1 IJAF CCCC(=O)N(CCOc1ccc(CCOCC)cc1C)C(=O)c1c(Cl)c(C)cn1C 103287073 NUYSZKSZEGVLKZ-UHFFFAOYSA-N 448.991 4.722 0 1 IJAF Cc1cc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc2c3c(n(C)c12)C[C@@H]1CC[C@H]3N1 116588550 LDIPOPQRBYIHGD-KBXCAEBGSA-N 434.483 4.688 0 1 IJAF O=C(O)/C=C/c1ccccc1-c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 586879298 KVVYNPUFFPPQRR-AATRIKPKSA-N 427.176 4.989 0 1 IJAF Cc1ccc(-n2cnnc2SCc2nc3cc4c(cc3[nH]2)OCCCO4)cc1Cl 586968055 KKPHSZJWHCSTAG-UHFFFAOYSA-N 427.917 4.559 0 1 IJAF COc1cc2nc(CSc3nc4ccccc4nc3N3C[C@@H](C)O[C@H](C)C3)[nH]c2cc1C 586968205 LMCNTWVUVSDVRY-HZPDHXFCSA-N 449.580 4.729 0 1 IJAF CC(=O)N[C@@H](CSCc1ccccc1)c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 586973693 QNPUAZXGPKGFQM-QHCPKHFHSA-N 431.565 4.505 0 1 IJAF O=C(O)c1cc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c2cc1F 587025557 HMGRLGVMWOHHLT-AGRHKRQWSA-N 427.501 4.537 0 1 IJAF O=C1Nc2cc(Cl)ccc2S[C@@H]1Cc1nc2c(Cl)c(Br)cnc2[nH]1 587043579 SDICLIKTDSOAPQ-SNVBAGLBSA-N 444.141 4.683 0 1 IJAF COC(=O)c1cc(Br)c2nc(-c3ccc(-c4ccc(Cl)nn4)cc3)[nH]c2c1 587085235 OAKWYEDUWRRDIB-UHFFFAOYSA-N 443.688 4.889 0 1 IJAF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(F)cc(Br)c2[nH]1 587112460 KCOZLHBEOBIABF-KRWDZBQOSA-N 444.226 4.883 0 1 IJAF CN(C)[C@H](c1ccc(F)cc1)c1nc2cc(Br)c(Br)cc2[nH]1 587164619 YAIWEAQGGFHTMY-OAHLLOKOSA-N 427.115 4.878 0 1 IJAF CCOC(=O)[C@@H](CC)[C@]1(c2cccc(C(F)(F)F)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587423312 WQDBIXIOVKXWSW-PNCHPQGNSA-N 448.437 4.946 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1ccc(OCC(=O)Nc4ccc(Cl)cc4)cc1)[C@@H](C2)C3=O 587423506 UQHNVHSHWZYMHV-NBGIEHNGSA-N 449.890 4.855 0 1 IJAF C[C@]1(c2ncc(F)cc2Br)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587571908 SFRHTNBRKVBVBC-JXFKEZNVSA-N 430.229 4.566 0 1 IJAF Cc1nn(C)c(Oc2ccccc2)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587581513 LTIABPLLOILBGO-ZJSXRUAMSA-N 428.444 4.929 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccccc1)[C@H]1CCC[C@H]1C(=O)O 587608544 LHYCGMYGWQVHHS-DFTONYJCSA-N 430.456 4.750 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](CCc2cncc(Br)c2)N1 587678071 BKSBTANDBCGUFZ-ZUZCIYMTSA-N 428.143 4.954 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3ccc(N)c(Br)c32)N1 587684303 PHABVEOUCBLWRN-LZVRBXCZSA-N 440.154 4.657 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2cc(C=O)n(C)c2)(c2ccccc2F)N1 587728807 TXMYDXZGFNEXQU-DMZKTXOQSA-N 445.307 4.704 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC3(CN(C(=O)OC(C)(C)C)C3)C2)N1 587772999 IPOWIRGGQBEBHA-ZSEKCTLFSA-N 439.369 4.739 0 1 IJAF CCCCS(=O)(=O)c1cccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587850823 SBKSFNTYVYBTGT-ZUOKHONESA-N 440.378 4.786 0 1 IJAF C[C@]1(c2sc(-c3ccccc3)cc2N)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962645144 UWDMAKCMBKTMHD-BTYIYWSLSA-N 448.466 4.758 0 1 IJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](CCCCC(=O)O)(c2ccc(OC)cc2OC)N1 962951847 PESAFVSIXVSQIA-WGDIFIGCSA-N 436.552 4.998 0 1 IJAF CCCC[C@@H](CC)COc1cc(C=O)c(OC)cc1[C@@H]1NCCc2nc3ccccn3c21 962996861 PPFBEQSNUQBKTE-CJAUYULYSA-N 435.568 4.986 0 1 IJAF CCOC(=O)c1cccc([C@@]2(C3CCCC3)NCCc3cc4cccc(OC)c4nc32)c1 963029620 DSZJDBDSQVQQFH-HHHXNRCGSA-N 430.548 5.000 0 1 IJAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@H](c2ccccc2Oc2cnccn2)N1 963188201 VXGGRYMIZMNPRU-VQIMIIECSA-N 449.816 4.629 0 1 IJAF COc1ccc(NC(=O)N[C@@H](C(=O)N[C@H](C)c2cc(F)ccc2F)c2ccccc2)cc1 1857645925 DTRMDHKPACINQK-IVZQSRNASA-N 439.462 4.714 0 1 IJAF CC(C)[C@@H](C)C=C[C@@H](C)[C@@H]1CC[C@@]2(O)[C@@H]3C(=O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C 2356324200 HYGBHWPLEUKJIK-LRBILOKESA-N 446.672 4.899 0 1 IJAF CCCCC1=C(c2nnn[nH]2)[C@H](c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21 13473496 YIOPPRAUOBSFPG-QHCPKHFHSA-N 434.496 4.950 0 1 IJAF O=C(Nc1ccccc1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 28007185 KVNYSYUUCAMQCO-XMMPIXPASA-N 432.955 4.773 0 1 IJAF Clc1ccccc1OC1CCN(c2ccc(-c3nnc(Cc4ccccc4)o3)nn2)CC1 28655435 YSNYCALDTOEUGV-UHFFFAOYSA-N 447.926 4.819 0 1 IJAF O=C(O)C[C@H](c1cccnc1)n1ccc2c(CCc3ccc4c(n3)NCCC4)cccc21 28707417 WWUJBWRZVJNABY-XMMPIXPASA-N 426.520 4.639 0 1 IJAF COc1ccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)cc1NC(=O)CC(C)C 40392346 VACUYRWHUHUDPM-UHFFFAOYSA-N 434.521 4.682 0 1 IJAF Cc1cc(C)n2nc(S[C@@H](C)c3nnc(SCc4cccc(Cl)c4)o3)nc2n1 40917884 UDYCOSUGCKXIMO-LBPRGKRZSA-N 432.962 4.923 0 1 IJAF Cn1c(-c2ccc(NC(=O)c3cnccn3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1 71329550 KVYXNQKSZCVHLF-UHFFFAOYSA-N 444.926 4.648 0 1 IJAF CCCCOC(=O)COC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82075122 JRMFRAVQXPOVDK-UHFFFAOYSA-N 439.308 4.879 0 1 IJAF CSCC[C@H](Nc1nc(-c2cc3ccccc3o2)cs1)C(=O)NCC(F)(F)F 82195497 ASRGWYCVIZSMLQ-LBPRGKRZSA-N 429.489 4.768 0 1 IJAF CN(CCCC(c1ccccc1)c1ccccc1)[C@@H](CCO)C(=O)NCc1ccccc1 96915165 DINGUEBHCAGFJR-MHZLTWQESA-N 430.592 4.598 0 1 IJAF CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@](Cc1ncc[nH]1)(C3)C2 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Cc1ccc2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2c1 587203530 KMVYZVHXJOCGOZ-QHCPKHFHSA-N 443.503 4.972 0 1 IJAF O=C(O)CC[C@@]1(c2cc(F)ccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338082 WMGQFDUSUIWLEO-UPVQGACJSA-N 442.389 4.929 0 1 IJAF CCOC(=O)CCC[C@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342154 ZIMSBCVKCRRDNR-AOYPEHQESA-N 449.478 4.914 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1ccc(OC)c(COc4ccccc4OC)c1)[C@@H](C2)C3=O 587443318 OIPAZDXEDZHYJB-AFMDSPMNSA-N 432.472 4.780 0 1 IJAF O=C(O)c1ncccc1-c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587587770 OGLPBOOHNDHEKN-BWKNWUBXSA-N 439.423 4.855 0 1 IJAF Cc1c(C(=O)O)[nH]c2c1[C@@]1(CC(C)(C)C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587589300 NVRFTIYKFKBAJC-UQBPGWFLSA-N 433.460 4.556 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CCC1OCCCO1)c1ccccc1 587617711 QRBJTAHMZQXYSF-BVAGGSTKSA-N 432.472 4.793 0 1 IJAF COc1cccc(Br)c1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587678099 NAHNLOINFZIJRH-XYZCENFISA-N 429.127 4.983 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Br)ccc3c2OCO3)N1 587679126 MCSDJPXUCZVZOC-VPTHRUTESA-N 443.110 4.703 0 1 IJAF Cc1nn2c(C(F)(F)F)ccnc2c1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587723010 UQEORYQURQYHMT-VPTHRUTESA-N 443.242 4.582 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H]3CC[C@H]2CN3C(=O)OC(C)(C)C)N1 587772127 VFGNLYSGRSMNIL-HWXRSXNUSA-N 439.369 4.737 0 1 IJAF c1ccc(-c2csc3ncnc(N4[C@H]5CC[C@H]4CC(OCCN4CCCC4)C5)c23)cc1 653768425 JMFMIIUCEQNTSV-PMACEKPBSA-N 434.609 4.971 0 1 IJAF COc1ccc([C@]2(CCc3ccc(C)c(C)c3)N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1 962926559 XGLOIRVZLGZYIP-BDYUSTAISA-N 433.523 4.926 0 1 IJAF CCOC(=O)c1ccccc1[C@@]1(c2ccccc2)N[C@H](C)Cc2c(OC)ccc(OC)c21 963635411 MSKMBRZIOLJVFG-DNOBIOAJSA-N 431.532 4.707 0 1 IJAF Cc1nc2ccccc2c(=O)n1-c1cccc(OCc2cn(-c3cccc(Cl)c3)nn2)c1 1857775181 GLHUESGSXOTZJC-UHFFFAOYSA-N 443.894 4.507 0 1 IJAF CCCCC[C@H](O)CCc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)O)cc1 1911577352 ALCYGSHSWNBKSO-KRWDZBQOSA-N 440.367 4.970 0 1 IJAF Cc1nc([C@H](C)N(C)Cc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)c(C)s1 13596942 TVYFVBMHBODODB-INIZCTEOSA-N 425.602 4.535 0 3 IJAF CCN(CC)Cc1ccc(C(=O)N(CCc2c(Cl)cccc2Cl)[C@H]2CCNC2)cc1 28823631 JBFDZHUHGWRNSU-FQEVSTJZSA-N 448.438 4.882 0 1 IJAF Cc1csc(NC(=O)c2cc(Oc3ccccc3S(C)(=O)=O)ccc2OC(C)C)n1 40898108 HCJGMYOCYZOFBJ-UHFFFAOYSA-N 446.550 4.687 0 1 IJAF Cc1c(Cc2ccccc2)sc(NCC(=O)COc2ccc3ccccc3c2)c1C(N)=O 73199105 VVJWNGOFTSLNRL-UHFFFAOYSA-N 444.556 4.959 0 1 IJAF Cc1ccc(CNc2ncc(C(=O)NCCc3cccc(F)c3)c(-c3ccccc3F)n2)o1 82152016 HVBBCFAMUGADDT-UHFFFAOYSA-N 448.473 4.908 0 1 IJAF Nc1scc(CN2CCN(c3ccc(F)cc3F)CC2)c1C(=O)c1ccc(Cl)cc1 82157848 VUSWZWCZLQPKBC-UHFFFAOYSA-N 447.938 4.815 0 1 IJAF CSCC[C@H](Nc1nc(-c2ccc(F)cc2F)cs1)C(=O)NCc1ccccc1 82192311 FCRHVNCDOKUPNQ-SFHVURJKSA-N 433.549 4.938 0 1 IJAF CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 84868384 BMTTUHNUPKSNHI-FQTOXTOYSA-N 434.661 4.733 0 1 IJAF CN(CC[C@H]1CCCN1C)CC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 146505671 VTEDPXVKRQYAMO-JOCHJYFZSA-N 449.668 4.991 0 1 IJAF Cn1cncc1/C=C/c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1 147083484 RVDYKGWQZZBPJX-AATRIKPKSA-N 440.429 4.589 0 1 IJAF O=S(=O)(Nc1nccs1)c1ccc2c(N3CCC[C@H]3c3ccccc3)nccc2c1 215504847 YRONGUBVRZOOEW-FQEVSTJZSA-N 436.562 4.834 0 1 IJAF O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)c1 299823214 TUSRERUKXUPBRS-UHFFFAOYSA-N 428.366 4.908 0 1 IJAF CC(C)(C)OC(=O)N1C[C@@H]2Cc3c(nc4ccc(O)c5c4c3-c3ccccc3C5=O)[C@H]2C1 586988844 XOHYQYRMQNEAHY-GUYCJALGSA-N 428.488 4.658 0 1 IJAF FC(F)(F)C(F)(F)c1cc2nc(-c3ccc4[nH]nc(Br)c4c3)[nH]c2cn1 587008476 WRHSYWBDTGMTRE-UHFFFAOYSA-N 432.150 4.918 0 1 IJAF CC1=C(c2ccc3[nH]c(-c4ccc(COc5ccccc5Cl)o4)nc3c2)NNC(=O)C1 587064361 JPGMRBSMEKMECC-UHFFFAOYSA-N 434.883 4.811 0 1 IJAF CCOc1n[nH]c(-c2nc3ccc(-c4nnc(-c5ccc(OC)cc5)o4)cc3[nH]2)c1Cl 587065555 UGJXYHMWSSJXGB-UHFFFAOYSA-N 436.859 4.731 0 1 IJAF COc1cc(OC)c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(OC)c1 587354622 VKWSEZUTBSOBFQ-DHLKQENFSA-N 438.451 4.831 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cc(F)ccc1I)CC2=O 587471976 NROBMEDGTCBCTP-LJQANCHMSA-N 440.252 4.969 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCOc1c(Br)cccc12 587546119 OAINRLFLOBTANU-PGRDOPGGSA-N 439.261 4.794 0 1 IJAF CC(C)(C)OC(=O)N[C@H]1CC[C@@H]([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587577197 JNFDRFAPRVWWGB-WSBRVHRESA-N 439.508 4.806 0 1 IJAF COc1ccc2nc(OC)c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2c1 587589177 VZBKKALAGDOORK-XUZZJYLKSA-N 429.428 4.661 0 1 IJAF CCOC(=O)[C@H](Cc1ccccc1)[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594759 ITSJYFYRZNQUAZ-IATMXGELSA-N 432.472 4.535 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2I)N1 587739303 VEOOMYLKXMZVCP-FVMDXXJSSA-N 446.101 4.816 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(C(=O)c3ccccc3)cn2C)N1 587752738 FIHMQWCTKAPANW-YEJXKQKISA-N 427.317 4.781 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2cc(C=O)n(C)c2)N1 587759216 ZPUJMHKYRPOZKE-RCDICMHDSA-N 427.317 4.565 0 1 IJAF COc1ccc(-c2n[nH]cc2[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587802546 MRRYWBZLYNJUSR-WSVYEEACSA-N 446.320 4.619 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](Cc2ccc3ccccc3c2)(C(=O)O)N1 587826564 IHMNLWZCWJREKH-MCMMXHMISA-N 428.301 4.798 0 1 IJAF Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(F)cc4)[C@H]3C2)nnc1C1CCCCC1 653730891 XUKSGYGUDPUQCB-UGKGYDQZSA-N 443.636 4.695 0 1 IJAF CCC[C@@H]1C(=O)N2CCCc3cccc(c32)[C@]12c1c(ccc(OC)c1OC)C[C@H](C)N2C 962624179 DTKCFURQRBOLJQ-NWBLWUIWSA-N 434.580 4.533 0 1 IJAF COCc1cc(C)nc2oc([C@]3(c4ccccc4)NCCc4c3sc(C)c4C)c(N)c12 963009399 LSLBYYNSZSDARF-VWLOTQADSA-N 433.577 4.981 0 1 IJAF CCOC(=O)c1[nH]c2ccc(OC)cc2c1[C@H]1c2cccc(Br)c2CCN1C 963278594 CKMMEWMPTZPUML-OAQYLSRUSA-N 443.341 4.693 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2CC[C@@H](C)N(C)C(=O)OCC[Si](C)(C)C 963612563 SHQQSKGIPCOVIW-YQVWRLOYSA-N 436.669 4.854 0 1 IJAF C[C@@H](CN(C)C)NC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772587021 FEDOSMMIXMTMAK-SZEUEKNRSA-N 440.551 4.552 0 1 IJAF 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4.706 0 1 IJAF COc1cc(OC)cc([C@@]2(CC(C)(C)C(=O)O)c3ccc(F)cc3C[C@H]3CCCN32)c1 963093728 AVSDFBIZYSIIIZ-CLOONOSVSA-N 427.516 4.608 0 1 IJAF COc1cccc(C(=O)NC[C@H](c2ccc(F)cc2)N2CCC(F)(F)CC2)c1Cl 1772649539 ZYGVMQAXRZKDJS-QGZVFWFLSA-N 426.866 4.690 0 1 IJAF O=C(Nc1nc2ccc(Cl)cc2s1)NN1C(=O)CS[C@H]1c1ccccc1Cl 1857561137 JYDVKTXMSKUOBP-HNNXBMFYSA-N 439.349 4.914 0 1 IJAF CCOc1ccc2c(c1)sc1nc(-c3ccccc3)c(COCCCn3cncn3)n12 1857637501 XDKGWNSWARXIAY-UHFFFAOYSA-N 433.537 4.813 0 1 IJAF COc1cc(-c2cncc(-c3ccc(OC4CCNCC4)cc3)c2C)cc(OC)c1OC 1911584342 IGWDSVRQGPGZSY-UHFFFAOYSA-N 434.536 4.881 0 1 IJAF CC1=C[C@H](CNC(=O)CCCC(=O)O)[C@H](C(C)C)C[C@H]1Cc1nc2ccc(Cl)cc2[nH]1 2356287325 GXAUNCFGWQNDMR-SCTDSRPQSA-N 445.991 4.985 0 1 IJAF COc1ccccc1[C@@H]1CC(c2ccc(Br)cc2)=NN1C(=O)c1cccnc1 4142151 FRQIEXKCFLSKIF-FQEVSTJZSA-N 436.309 4.844 0 3 IJAF Cc1c(-c2n[nH]c(=S)n2-c2ccc(Br)cc2)nnn1-c1ccc(Cl)cc1 13111172 XYWAJEPWZZNSSR-UHFFFAOYSA-N 447.749 4.902 0 3 IJAF O=c1c2c([nH]c3ccccc13)[C@@H](c1ccc3c(c1)OCO3)N(c1ccc(-n3ccnc3)cc1)C2 12360864 YFLMNOXPPJOBCJ-AREMUKBSSA-N 448.482 4.552 0 1 IJAF C/C(=C\C[C@H]1OC(=O)NC1=O)c1cccc(OCCc2nc(-c3ccccc3)oc2C)c1 13558114 UVWOLJAZRBAHMZ-UPMCQBDUSA-N 432.476 4.700 0 1 IJAF COc1cccc(NC(=O)/C=C/c2ccc(-c3nc4cc(CC(=O)O)ccc4o3)cc2)c1 28525088 VARICTNIXYFAKX-XYOKQWHBSA-N 428.444 4.782 0 1 IJAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1CCC[C@H]1C1=NC[C@H](c2ccccc2)O1 45254664 BTBRRYLOEDLJFE-VAMGGRTRSA-N 432.442 4.788 0 1 IJAF COc1cc(C)c(Nc2nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)n[nH]2)cc1C(C)C 68245233 LUCIXKFERUMWEG-UHFFFAOYSA-N 433.516 4.553 0 1 IJAF O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1cccc2ccccc12)C1CC1 68249620 FAMHFRDBTJMOTD-KCWPFWIISA-N 448.513 4.644 0 1 IJAF COc1ccc(-c2nc3c(NCc4cccs4)ncnc3n2CC[C@@H]2CCCN2C)cc1 82190029 KKZRNECGPUVRLH-SFHVURJKSA-N 448.596 4.660 0 1 IJAF O=C(Nc1cc(OC(F)(F)F)cc(-c2cccnc2)c1)N1CCc2ccc(CO)cc21 95557652 WFHOIYUJAZHNPK-UHFFFAOYSA-N 429.398 4.734 0 1 IJAF COc1cccc([C@@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)Nc2cccc(C)n2)c1OC 103872817 IOGFXNTXDSHJIQ-QFIPXVFZSA-N 433.508 4.854 0 1 IJAF C=C(c1ccc(Cl)c(F)c1)n1ccc(-c2ccnc(Nc3ccnn3CC)n2)cc1=O 144809188 GOBONOWMMZUQGE-UHFFFAOYSA-N 436.878 4.577 0 1 IJAF CCOC(=O)[C@@H]1[C@H](c2cccc(Cl)c2)N(c2ccccc2)O[C@@]12C(=O)Nc1ccccc12 169327948 MLBFYJQBBAZMML-WRALFONMSA-N 448.906 4.860 0 1 IJAF CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)Cc3ccccc3Cl)c2)CC1 210613897 RYJGOOFWXBVDKG-UHFFFAOYSA-N 442.003 4.648 0 1 IJAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(Cl)c(OC(F)(F)F)cc3[nH]2)cc1 586938439 JOHAOQVLUZIGRT-SNVBAGLBSA-N 447.866 4.859 0 1 IJAF COc1ccc(NS(=O)(=O)c2ccc3nc(/C=C/c4ccc(C)c(F)c4)[nH]c3c2)cc1 587145031 RHIIOLRKWXTFCM-LFYBBSHMSA-N 437.496 4.990 0 1 IJAF Cc1nc2cccc3c2c(c1[C@@H](c1ccccc1)[C@@H]1C(=O)Oc2cc(O)ccc2C1=O)CC3 587216936 ROBVUPQTDAOLPE-FTJBHMTQSA-N 435.479 4.897 0 1 IJAF CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1[C@]1(C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332429 AEZHUXINYHDODF-AQPXQHBISA-N 439.483 4.658 0 1 IJAF CCC[C@]1(CNC(=O)OC(C)(C)C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336236 MNARINTZKMJOOJ-GBXCKJPGSA-N 429.488 4.954 0 1 IJAF CN(C)c1ccc(NC(=O)C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587341122 WNFOSZFBGNXHAG-RSXGOPAZSA-N 448.494 4.744 0 1 IJAF COc1cc2c3c(c1)O[C@](c1ccccc1)(c1ccc(Br)cc1N)[C@@H](C2)C3=O 587414796 XMVINHSPZDWLNM-FDDCHVKYSA-N 436.305 4.731 0 1 IJAF COc1cc2c3c(c1)O[C@](c1ccccc1)(c1cc(Br)ccc1N)[C@@H](C2)C3=O 587416412 AOCAOSBNDGJYJF-FDDCHVKYSA-N 436.305 4.731 0 1 IJAF COc1cc2c3c(c1)O[C@@](CC1C(=O)CC(C)(C)CC1=O)(c1ccc(C)cc1)[C@@H](C2)C3=O 587448033 XXJCZUIEUBOUOG-DCFHFQCYSA-N 432.516 4.611 0 1 IJAF C[C@@]1(c2cc(Br)ccc2OCC(=O)O)CC(=O)c2ccc3c(c2O1)CCCC3 587505811 VRYDQDFGEUYFEP-QFIPXVFZSA-N 445.309 4.672 0 1 IJAF O=C1C[C@H](c2cnc3[nH]cc(I)c3c2)Oc2c1ccc1c2CCCC1 587509159 XZQDQWMGIWCJQP-GOSISDBHSA-N 444.272 4.753 0 1 IJAF CS(=O)(=O)c1ccc(-c2cccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)n2)cc1 587531663 KORXERYDDBESDN-XMMPIXPASA-N 433.529 4.737 0 1 IJAF CCOc1ccc(-c2nn(-c3ccc4c(c3)OCCO4)c(=O)c3ccccc23)cc1OCC 587669327 JQESYTGNLHIBRX-UHFFFAOYSA-N 444.487 4.621 0 1 IJAF COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Br 587677806 LZXJAKZTFDFOOU-XLFHBGCDSA-N 429.127 4.983 0 1 IJAF CCOC(=O)C[C@@]1(c2ccc(F)c(C)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587716190 JCXXSBUROKLLJC-ZSEKCTLFSA-N 438.312 4.767 0 1 IJAF COc1ccccc1[C@@]1(CC(=O)C(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587723450 XBSKCQHJXCJIHI-BIBXISHDSA-N 442.275 4.599 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(I)cc2)N1 587739206 UHSVXEIOYKHEPI-JDNHERCYSA-N 446.101 4.816 0 1 IJAF COCCOCCCc1cccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587798739 ZACPXGPWDZDZTB-NYHFZMIOSA-N 436.365 4.807 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](/C(Br)=C/Nc2nccs2)N1 587852776 ITSZJTPOXYBQSQ-FFCNJKDZSA-N 447.171 4.968 0 1 IJAF Cc1cccc(C(=O)[C@H](C)[C@]2(c3cccc(C)c3)N[C@H](C(=O)O)Cc3cccc(F)c32)c1 962904183 CBSAQNJSMPKLPO-IKKGAQDJSA-N 431.507 4.804 0 1 IJAF CCCn1c([C@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)nc2ccccc21 963198978 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CCCCNC(=O)[C@H](C)C[C@H](O)[C@H]1C[C@@H](C)[C@@H](c2ccccc2)N1C(=O)OC(C)(C)C 29409722 KMZUBZMKOQXBSX-MPCSADPFSA-N 432.605 4.677 0 1 IJAF O=C1CCCN1C1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1 38359942 OAUXHFPOFOZZLZ-UHFFFAOYSA-N 437.565 4.554 0 1 IJAF C[C@@H](CC(=O)OC[C@]1(CO)C/C(=C/c2cccc(C(F)(F)F)c2)C(=O)O1)CC(C)(C)C 40401702 BXISOVMQIGEZCL-HGERANCPSA-N 442.474 4.772 0 1 IJAF CC(=O)NCCNc1cc2c(cc1CC(C)C)CN(CCC(C)C)C(=O)[C@H](CC(C)C)N2 49050755 KPNHVUNTPOUMSU-VWLOTQADSA-N 444.664 4.648 0 1 IJAF Cc1nc2ccc(Oc3ccc4ncsc4c3)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1 73312592 GDNCYKYFCSUYEC-KRWDZBQOSA-N 449.580 4.622 0 1 IJAF O=C(Nc1ccc(-c2nnc(NCCCN3CCCCCC3)o2)cc1)c1ccccc1F 84618726 RVBJTTMGDQOZRW-UHFFFAOYSA-N 437.519 4.806 0 1 IJAF O=C(O)Cc1cc(-c2ccc(F)c3c2CN(C(=O)OCc2ccccc2)CC3)ccc1F 144099787 QPCQUBDCVHKFJO-UHFFFAOYSA-N 437.442 4.954 0 1 IJAF Cc1nc(N[C@@H](C)c2cccc(OC[C@H](O)CF)c2)cc(-c2ccc3ncsc3c2)n1 205846262 FDEVRSQKZTWWHG-KBXCAEBGSA-N 438.528 4.944 0 1 IJAF 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CC(C)(C)OC(=O)NC1([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CCCC1 587575478 CAHWVAUUVNRFMK-GHTZIAJQSA-N 425.481 4.560 0 1 IJAF Cc1ccc(-n2nc(C)c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2O)cc1 587583236 UWALRZAUSQYMQD-URXFXBBRSA-N 428.444 4.603 0 1 IJAF Cn1cc(-c2cc3ccccn3c2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1 587587336 MGQXWNJQUCVEAL-NVQXNPDNSA-N 437.455 4.748 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1csc(-c2ccc3c(c2)OCO3)n1 587614417 SICRMXAVTVHALF-NFBKMPQASA-N 445.452 4.947 0 1 IJAF CS(=O)(=O)c1ccc2[nH]c(C(F)(F)F)c(C(=O)c3ccc(C(F)(F)F)cc3)c2c1 587650556 ZAFWNZLAMSKUEK-UHFFFAOYSA-N 435.345 4.840 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccn3cc(Br)nc23)N1 587678445 CINRDRGPCCKUJE-FVMDXXJSSA-N 439.126 4.622 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(CCN(C)C)c3ccccc23)N1 587759506 UGXPFMIDHXZTOC-FPTDNZKUSA-N 430.365 4.728 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](C(=O)c2ccccc2)c2ncc[nH]2)N1 587795962 YYTSJBLXIHBMMA-ZUSMLRIVSA-N 428.305 4.553 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2sc(N)nc2-c2ccccc2)N1 587853842 SAMOYOHDIRGGEB-BIBXISHDSA-N 432.362 5.092 0 1 IJAF CCOC(=O)Nc1snc(C)c1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587854022 BAXOBKCAMWRGER-DYBLOJMWSA-N 442.354 4.719 0 1 IJAF COc1ccccc1-c1ccc(-c2nc3ncc(I)cc3[nH]2)cc1 587930924 IANZYIMQWHKHAT-UHFFFAOYSA-N 427.245 4.905 0 1 IJAF Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(F)cc4)[C@@H]3C2)nnc1C1CCCCC1 653730890 XUKSGYGUDPUQCB-SIKLNZKXSA-N 443.636 4.695 0 1 IJAF COc1cc2c(cc1OC)[C@@](CCC(=O)O)(c1ccccc1C(F)(F)F)N(C)[C@@H](C)C2 962634598 KWMJPNKDAMDJSY-RCDICMHDSA-N 437.458 4.707 0 1 IJAF CCOC(=O)CC[C@]1(c2ccccc2OC)c2ccsc2CCN1Cc1cccnc1 962997896 MSUIBWZPIGWEME-VWLOTQADSA-N 436.577 4.797 0 1 IJAF COc1cc2c(cc1[C@@H]1N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc31)CCC2 963181420 OETLLYOSUSESNW-IEBWSBKVSA-N 425.834 4.544 0 1 IJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(C)CC(=O)C(F)(F)Cl 963862771 GTZPUPGYZOXBLZ-JLTOFOAXSA-N 445.890 4.638 0 1 IJAF Cc1ccc([C@H](NC(=O)C2CCN(CCCOc3ccccc3)CC2)c2ccccn2)cc1 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CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4N3CCC(O)CC3)no2)cc1C#N 118268539 FKROOZHZUQAQTP-QHCPKHFHSA-N 444.535 4.506 0 1 IJAF CC1(C)OC(=O)C=C[C@@]2(C)[C@@H]1CC(=O)O[C@]1(C)[C@H]2CC[C@@]2(C)[C@@H](c3ccoc3)C[C@H]3O[C@]321 238734045 GYHNSFKACSFOPS-WXHVGUIUSA-N 440.536 4.541 0 1 IJAF COc1ccc([C@@H]2CNC(=O)C23CCN([C@@H]2CCCC[C@H]2c2ccc(F)cc2)CC3)cc1 254058040 YWOLKYQOHPVFSL-CCDWMCETSA-N 436.571 4.856 0 1 IJAF Brc1nc(-c2nc3cccc(I)c3[nH]2)c(C2CC2)s1 587013282 RPFTYDCDZWGSGL-UHFFFAOYSA-N 446.111 4.931 0 1 IJAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4ccc(C(=O)O)cc4[nH]3)nc2n1 587114559 GEFIXIVUCWGWNE-UHFFFAOYSA-N 435.431 4.727 0 1 IJAF Cc1c(F)ccc2nc([C@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)[nH]c12 587141743 VYUXXVJOFBCGHR-KRWDZBQOSA-N 427.904 4.869 0 1 IJAF Nc1ccc(-c2ccc3nc(-c4cc(I)ccc4F)[nH]c3c2)cc1N 587182962 RLHADUHCRODCGH-UHFFFAOYSA-N 444.251 4.805 0 1 IJAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)C[C@H](C)[C@@H](C(=O)O)[C@@H]3C(=O)O)c1 587365905 KSDVALQJYBVYFH-SVLFDBIPSA-N 431.444 4.718 0 1 IJAF COc1cc2c3c(c1)O[C@](COc1cccc4c(O)nccc14)(c1ccccc1)[C@@H](C2)C3=O 587435860 LILOZSOMTONOPG-KDYSTLNUSA-N 439.467 4.671 0 1 IJAF O=Cc1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1Br 587540786 RACYYMUHFMUAGO-UWJYYQICSA-N 425.234 4.670 0 1 IJAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4Cc5nc6nc(O)nc(O)c6cc5C[C@]4(C)[C@H]3CC[C@@]12C 587561971 MWCDHASKACIXPG-UFMUNXAASA-N 435.568 4.599 0 1 IJAF Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1-c1nc(-c2ccc3c(c2)OCO3)no1 587624183 ZIGYKFWMFGSJAZ-UHFFFAOYSA-N 438.241 4.561 0 1 IJAF CCOc1ccc(-c2nn(-c3nnc(C4CC4)s3)c(=O)c3ccccc23)cc1OCC 587672069 XKVGWTCLHPPBOD-UHFFFAOYSA-N 434.521 4.579 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Br)c3c(c2)OCO3)N1 587679390 FBKBUCRKINXFFW-ZKANADHPSA-N 443.110 4.703 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)O)(c2ccc(Cl)cc2)N1 587703009 QJTOSPLNBVIVQP-JEOXALJRSA-N 426.713 4.884 0 1 IJAF COCCOc1cccc(F)c1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587715302 CAKSMPFABKFDRM-YUNKPMOVSA-N 426.301 4.550 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCN(c3nc4ccccc4o3)CC2)N1 587768224 LSNDRVQWZIRQRX-CYBMUJFWSA-N 430.321 4.759 0 1 IJAF CCOC(=O)[C@H](Cc1ccccc1)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587797125 LVIJZZWDWOQYBT-UVQUFPMPSA-N 434.349 4.760 0 1 IJAF CCOC(=O)CC[C@@]1(c2ccccc2CN2CC=CC2)c2c(F)cccc2C[C@@H]2CCCN21 963118396 ZIXBFJQJSXJRGW-NEKDWFFYSA-N 448.582 4.805 0 1 IJAF Cc1ccc(C(=O)Nc2cccc(Cl)c2)cc1NC(=O)C1(c2nc[nH]c3nccc2-3)CC1 1857540372 OLTHOLXSEXZACQ-UHFFFAOYSA-N 445.910 4.794 0 1 IJAF CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)Nc2ccccc2-c2ccccc2)CC12CC2 1857655017 ZACQRMUGJYRBHB-QFIPXVFZSA-N 438.535 4.758 0 1 IJAF CC=C(C)C(=O)N[C@@H]1C=C2CC[C@H]3[C@@H]4CC=C([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1O 2356629853 SFKQLDFGZQMCLQ-LHWYVDQISA-N 440.672 4.857 0 1 IJAF COc1cc(Cn2c3ccc(NC(=O)C[C@@H](C)c4ccccc4)cc3c(=O)n2C)ccc1F 61927889 FOUYDQIEGPCCEQ-QGZVFWFLSA-N 447.510 4.668 0 3 IJAF CN1C2=N[C@@H](c3ccc4c(c3)OCO4)CC(=O)N2/C(=C\c2ccccc2)[C@@H]1c1ccccc1 205715995 HRIBPZHPTOZAPF-VQYUNPRMSA-N 437.499 4.773 0 3 IJAF CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCc2ccccc2N)cc1 4080254 OGKRFWLCTUHYMH-VWNXMTODSA-N 449.938 4.729 0 1 IJAF O=S1(=O)c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccccc2)CC1 13531222 JEPPJTWOSHWDBB-UHFFFAOYSA-N 449.620 4.731 0 1 IJAF COc1ccc2c3c1O[C@H]1[C@H]4OC[C@@]4(CCCCc4ccccc4)C[C@H]4[C@H](C2)N(C)CC[C@]341 26004193 CQYVRVJVDCTZCD-HRHGUKMSSA-N 445.603 4.772 0 1 IJAF CC[C@H](C)N(CCC(=O)N[C@@H]1CCCc2ccccc21)C(=O)COc1ccc(Cl)cc1 34702365 ONHNEDLWTCREAL-FDDCHVKYSA-N 442.987 4.930 0 1 IJAF Cc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c[nH]1 35919997 YZHWAWRQSQQTQX-UHFFFAOYSA-N 428.584 4.881 0 1 IJAF CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2cccc(Cl)c2)[nH]1 40423646 GJEXMJIBOYSWRX-NRFANRHFSA-N 445.007 4.769 0 1 IJAF CCO[P@@]1(=O)OC(c2ccccc2)=C(I)c2ccc(OC)cc21 49068150 XDXNXUWUEFEFQE-HSZRJFAPSA-N 442.189 4.841 0 1 IJAF O=S(=O)(c1cccc2cccnc12)N1Cc2ccccc2COC[C@@H]1Cc1ccccc1 72316530 PXVLWZSQRKDBEM-DEOSSOPVSA-N 444.556 4.567 0 1 IJAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1ccc(C(C)(C)C)cc1 82192841 TZEHDKQPDVYRRW-DREBHSKISA-N 448.607 4.753 0 1 IJAF Cc1noc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(F)c(Cl)c3)cc2)c1C 84690683 WLJLKVMOTTYQSF-UHFFFAOYSA-N 438.868 4.529 0 1 IJAF F[C@H]1CNCC[C@@H]1Oc1cccc2ccc(-c3nnc4ccc(-c5ccccc5)cn34)nc12 96175056 NLZJFVXOFCFQHC-UNMCSNQZSA-N 439.494 4.690 0 1 IJAF COc1ccc(Cn2cnc(=O)c3cc(Oc4ncccc4C(F)(F)F)ccc32)cc1 96923009 OXFONVHZDZSUCJ-UHFFFAOYSA-N 427.382 4.660 0 1 IJAF Cc1ccc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2cccc(C(F)(F)F)c2)cc1 103226530 USOWCWFIUNFDHZ-XMMPIXPASA-N 436.433 4.827 0 1 IJAF O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc([C@@H]2COc3ccccc3O2)n1 118598364 OZIMEXOBQSUTGI-KNQAVFIVSA-N 436.533 4.788 0 1 IJAF CCc1oc(=O)c(Cc2c(O)c(CC=C(C)C)c(O)c(C(=O)[C@H](C)CC)c2O)c(O)c1C 238746764 DLHQNTDXVXYMRV-CYBMUJFWSA-N 444.524 4.661 0 1 IJAF C[C@H](CO)CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 263614848 WUCJZZPXANOCFR-VGXHSYLCSA-N 432.645 4.799 0 1 IJAF in-vitro COc1ccc(Oc2nc(NC[C@@H]3CC[C@H]4C[C@H]3C4(C)C)nc(N3CC=CCC3)n2)cc1 299884394 SYPIBTNCPOKLAM-BBTUJRGHSA-N 435.572 4.923 0 1 IJAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3cc(F)c(Cl)cc3[nH]2)cc1 586943817 GFJAYCFQEQVMPM-UHFFFAOYSA-N 435.933 4.605 0 1 IJAF O=S(=O)(c1cc(-c2nc3cc4cn[nH]c4cc3[nH]2)ccc1Cl)N1CCc2ccccc21 586956366 IGURUKDPFIHTBJ-UHFFFAOYSA-N 449.923 4.511 0 1 IJAF CC(C)(C)OC(=O)N[C@@H](Cc1nc2ccc([C@@H](N)N=O)cc2[nH]1)c1cccc(Cl)c1 587072369 VCGNZSCEVHVXAT-LPHOPBHVSA-N 429.908 4.749 0 1 IJAF CC(C)(C)Oc1cc(-c2nc3ccc(I)cc3[nH]2)c(N)cc1F 587136503 QAIXDDQQDNZKNY-UHFFFAOYSA-N 425.245 4.733 0 1 IJAF CCCc1c(O)ccc2c1O[C@](/C=C/N(C)C)(c1cccc(N(CC)C(C)=O)c1)CC2=O 587467134 CZQZWTRPHKMEDC-BOMYWPOKSA-N 436.552 4.654 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1c(F)cc(I)cc1F)CC2=O 587469666 BPXJQBSUPSESAC-MRXNPFEDSA-N 444.215 4.934 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@]2(CC[C@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)C1 587593574 KKBKEEMBZRJRDH-UKDVSSAZSA-N 437.492 4.514 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)O)(c2cc(F)ccc2F)N1 587719555 QDKZIXAJWXFUAT-APBUJDDRSA-N 428.248 4.509 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccncc2NC(=O)OC(C)(C)C)N1 587741028 FVBBRSWQSIAWAF-VOJFVSQTSA-N 436.325 4.954 0 1 IJAF COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1ccnc1C 587756948 TUACPUFMUPTZCA-DMZKTXOQSA-N 444.348 4.774 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3[nH]nc(Nc4ccccc4)c32)N1 587796653 RAKRMOGQNIATBY-XMHCIUCPSA-N 441.348 5.169 0 1 IJAF N[C@H](COc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3)Cc1ccc(F)cc1 653686461 REGBNGJEAVBIEF-SFHVURJKSA-N 434.540 4.720 0 1 IJAF COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cc(OC)c(OC)c(OC)c2)cc1 653905769 QEJQMWFETPMXDV-SDNWHVSQSA-N 444.487 4.591 0 1 IJAF Cc1ccc([C@]2(c3ccccc3CN3CCC3)NCCc3c(C(=O)O)cccc32)cc1C 963129541 GTXJPPQSHJZUGE-MUUNZHRXSA-N 426.560 4.645 0 1 IJAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@]2(N1)c1ccccc1CCc1cccc(Cl)c12 963237758 UFTDMYYQFKHGDV-RPLLCQBOSA-N 440.930 4.878 0 1 IJAF Cc1ncccc1COc1c(Cl)cc(-c2ccnc(N3CCNCC3)c2)cc1Cl 1772620254 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Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1 101275242 USVCWSAJUAARAL-OYRHEFFESA-N 425.536 4.669 0 1 IJAF CC(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 118925053 ARCPYLSHVXKOSK-ZKATULPVSA-N 434.661 4.589 0 1 IJAF CC(C)Cn1cc(C(C)(C)C)s/c1=N\C(=O)c1ccccc1OC[C@@H]1CCCN1C 142935238 TZJMIWGILFDCDX-AIUXHPFZSA-N 429.630 4.717 0 1 IJAF CCOc1cc(-c2cnn(CCCC(=O)O)c2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144899425 NMSCVWOXITYYBX-QFIPXVFZSA-N 446.425 4.592 0 1 IJAF CSc1cn2c(-c3ccc(C(=O)NC4CC4)c(C)c3)cnc2c(NCCC(F)(F)F)n1 169154963 ZPCWWFOIIXFBJY-UHFFFAOYSA-N 449.502 4.683 0 1 IJAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)CC4CCCC4)[C@@H]3C3CCCCC3)cc2)no1 169696177 RPQZEADKFQYLGF-PKTZIBPZSA-N 449.551 4.675 0 1 IJAF Cc1cccc(-c2ocnc2C(=O)Nc2cnn(CCc3cn(C)c4ccccc34)c2)c1 201560176 LZJSUEXNZHVVTM-UHFFFAOYSA-N 425.492 4.833 0 1 IJAF NCCNc1nc(-c2ccncc2)nc2c(-c3ccc(Br)cc3)csc12 223687396 RPXUYYFTUPZIKW-UHFFFAOYSA-N 426.343 4.553 0 1 IJAF [C-]#[N+]c1ccc(-c2cnnc3c2ncn3CC)cc1-c1ccc(S(=O)(=O)CC)cc1OC 230816000 DPKWUFMPSCCEGN-UHFFFAOYSA-N 447.520 4.533 0 1 IJAF C[C@@]1(Cn2cc(C(F)(F)F)ccc2=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587328698 KAQAOEIYAGXEAE-UNMCSNQZSA-N 447.384 4.530 0 1 IJAF CCOC(=O)[C@]1(c2cc(F)cc(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334162 LNRDTLWLWBGPTH-ZJSXRUAMSA-N 442.389 4.627 0 1 IJAF COc1cc(NC(C)=O)ccc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340322 VWPOGSZOZCOUEH-NOZRDPDXSA-N 435.451 4.773 0 1 IJAF CCOC(=O)C1=C[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc2O1 587360691 VXFBGEKGLJXZMB-ZEQKJWHPSA-N 446.430 4.625 0 1 IJAF COC(=O)CC[C@H](C(=O)OC)c1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1 587363809 VVPXXNJSHPBCEG-KRWDZBQOSA-N 433.460 4.866 0 1 IJAF COc1ccc([C@]2(c3cccc(OC)c3OC)CC(=O)c3cc(C)cc(N)c3O2)cc1OC 587400598 RMAUGZVPQMAYSU-SANMLTNESA-N 449.503 4.521 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](C)(CC(=O)Nc1ccc(OC(F)(F)F)cc1)CC2=O 587464037 GZTFUIOOWBWTND-OAQYLSRUSA-N 437.414 4.996 0 1 IJAF 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C[C@@H](c1ccccc1)N(C(=O)c1cc(Cl)c(O)cc1O)c1ccc(C(=O)N(C)C)cc1 653668876 JMALBNYGAWYQAU-HNNXBMFYSA-N 438.911 4.861 0 1 IJAF Cn1cc([C@]2(c3ccccc3F)c3ccsc3CCN2Cc2cccn2C)cc1C=O 962371631 GZZSLVBNSNEUOU-VWLOTQADSA-N 433.552 4.727 0 1 IJAF Cc1nc(NCCCC(=O)O)sc1[C@@]1(C)c2ccsc2CCN1Cc1cccnc1 962996342 JEDNMGZNPBWGRV-JOCHJYFZSA-N 442.610 4.507 0 1 IJAF COc1cc([C@H]2NCCc3c(OC)ccc(Cl)c32)ccc1OC(=O)c1cccs1 963259737 UFDJRCCRAOXUJK-OAQYLSRUSA-N 429.925 4.873 0 1 IJAF CCCCCCC1=NO[C@@H](c2ccoc2)[C@H]1C(=O)NCCc1cc(OC)ccc1OC 4274553 FTNKKCKYAMBLPC-GOTSBHOMSA-N 428.529 4.670 0 1 IJAF C/C=C(\C)C(=O)N[C@@H]1C=C2CC[C@H]3[C@@H]4CC=C([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@H]1O 27558029 SFKQLDFGZQMCLQ-QBHBXPQWSA-N 440.672 4.857 0 1 IJAF CN(C)C12C[C@H](OC(=O)CN3CCCC3)C([C@@H](c3ccccc3)C1)[C@H](c1ccccc1)C2 28863299 YKKIOWWYLWUABG-YLXMQDSISA-N 432.608 4.676 0 1 IJAF Cc1cc(C)c(-n2c(Cl)cn3c(CN4CCOCC4)c(C(F)(F)F)nc23)c(C)c1 49113504 NQDPMCMYIQEYDM-UHFFFAOYSA-N 426.870 4.555 0 1 IJAF CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCCCC(=O)O 64527243 AAQJABKVCOYTTD-UHFFFAOYSA-N 442.516 4.686 0 1 IJAF CCCCN(CCCC)Cc1cn([C@H]2CCCC[C@@H]2OC(=O)COc2ccccc2)nn1 82159844 IVMGEQGVQJWUQJ-ZEQRLZLVSA-N 442.604 4.786 0 1 IJAF O=C(Cc1ccc(Cl)cc1)NC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1 95580257 CQEZKSYATCZPLB-UHFFFAOYSA-N 445.321 4.849 0 1 IJAF COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccc(F)cc2)[C@H](CO)N3C)cc1 95878551 DOLRKYFICSCRNF-HRNNMHKYSA-N 446.522 4.515 0 1 IJAF O=C(Nc1ccccc1Cl)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2Cc1ccccc1 95893624 YQBDQANYVYAZRB-KMDXXIMOSA-N 433.939 4.721 0 1 IJAF O=C(Nc1ccc(F)c(-c2nc3cc(-c4cnc(Cl)nc4)cnc3[nH]2)c1)N1CCCC1 103270911 SZUQGBJTNZKZGB-UHFFFAOYSA-N 437.866 4.502 0 1 IJAF C[C@@]1(COc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CCn2cc([N+](=O)[O-])nc2O1 115611561 NUSXIGWKAHRZFJ-FQEVSTJZSA-N 449.385 4.977 0 1 IJAF Cc1ccc(-c2ccccc2C(=O)N2CC[C@@H]3CN(c4cnc5ccccc5n4)[C@@H]3C2)cc1 116824889 WBLFAGDVIJVAMF-QFQXNSOFSA-N 434.543 4.956 0 1 IJAF COc1ccccc1[C@@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(C(F)(F)F)cc1 169694928 XUWWBHLMWPQBJJ-ZWKOTPCHSA-N 433.426 4.602 0 1 IJAF CCOC(=O)[C@@H]1[C@H](c2ccc(C)cc2)N(c2ccccc2)O[C@]12C(=O)Nc1ccccc12 209742270 QCYJKPQZTIAEEM-FXSPECFOSA-N 428.488 4.515 0 1 IJAF COC(=O)c1cc(Br)c2[nH]c(-c3ccnc(Cl)c3Br)nc2c1 586979444 MVKSAAANHGQYQY-UHFFFAOYSA-N 445.498 4.590 0 1 IJAF COc1cc(Br)cc(C=O)c1OCc1nc2cc(C(F)(F)F)c(F)cc2[nH]1 586980462 ZZFYGBAVAFWNDO-UHFFFAOYSA-N 447.182 4.883 0 1 IJAF Clc1ncc(I)c2nc(Cc3csc(-c4ccco4)n3)[nH]c12 587017201 JCJQQFXLNNWBNA-UHFFFAOYSA-N 442.669 4.523 0 1 IJAF COc1cc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)cc(Cl)c1OCC(C)C 587046270 ORHVFKUHEWZTST-UHFFFAOYSA-N 429.948 4.759 0 1 IJAF Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2cc(I)ccc2[nH]1 587147292 KLSFYGBIWBQNHT-UHFFFAOYSA-N 436.203 4.513 0 1 IJAF COc1cc(F)c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1OC 587333305 NDSAHBTVOYOLFG-ISKFKSNPSA-N 426.415 4.962 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc(Br)c(O)c(Br)c1)O2 587377529 NCQJJXPDROTQHV-QGZVFWFLSA-N 441.119 4.688 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(F)cc(Br)cc1Br)O2 587381347 HRGHPXHMFWDFLQ-AWEZNQCLSA-N 429.083 4.948 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](C(=O)OCC)(c1ccc(Br)cc1)CC2=O 587458097 PTNHRMNCDDEDJH-OAQYLSRUSA-N 433.298 4.531 0 1 IJAF Cc1ncsc1CCN1C(=O)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21 587536097 RAKGBAZQJHTVNM-AREMUKBSSA-N 444.556 4.780 0 1 IJAF C[C@@]1(c2cc(Br)ncc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587571306 QFIPFNCNDRGVAQ-PXNSSMCTSA-N 430.229 4.566 0 1 IJAF COc1ccc(-c2cc(C(F)(F)F)nc(-n3ncc4ccc(Cl)cc4c3=O)n2)cc1 587651070 BAMHKFYGUVHRMV-UHFFFAOYSA-N 432.789 4.524 0 1 IJAF CC(=O)Nc1ccc2nc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)ccc2c1 587745971 XZWGBMOOTQRTCC-MQJDWESPSA-N 428.305 4.718 0 1 IJAF COc1ccc(-n2cc([C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)cn2)cc1 587761683 CEWRYNNDRJYRJO-ASSNKEHSSA-N 430.321 4.580 0 1 IJAF CCOC(=O)[C@@H]1C[C@H](C(C)C)CC[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587798105 NWAQOTSFPZVXDW-BYNIBCHQSA-N 426.370 4.953 0 1 IJAF C[C@H](Oc1ccc2ccc(=O)oc2c1)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587840778 JZVXSCPQNZGOLZ-IFMYKAFSSA-N 446.316 4.912 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)NOCc1cccc(OC)c1 587859013 AUYUAPNRWOOSRO-UHFFFAOYSA-N 436.295 4.954 0 1 IJAF NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(Oc4ccccc4)cc3)c2)c1 653871489 ADUUSNQUQWPQDA-UHFFFAOYSA-N 439.471 4.804 0 1 IJAF Nc1nc(Cl)c([C@@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)n1-c1ccccc1 962716693 VSXUFMCLAPIXDT-BEFAXECRSA-N 428.964 4.700 0 1 IJAF COc1cccc2cc3c(nc12)[C@](CC(C)=O)(c1ncc(C(F)(F)F)cc1Cl)NCC3 963071057 VIIDRNOQHJZGQG-OAQYLSRUSA-N 449.860 4.679 0 1 IJAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@]2(CCCCc3ccc(Br)cc32)N1 963218026 BMGXHMLPHYTYAT-FYYLOGMGSA-N 437.337 4.566 0 1 IJAF CC(C)[C@@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@@]13CC[C@]1(O)[C@@]4(C)CC[C@H](O)C[C@]4(O)C=C[C@@]21OC3 2356623412 HNJRIGGSDAVDIK-CJJZAKKWSA-N 444.656 4.629 0 1 IJAF CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@H]1CCCCCCC(=O)N1CCCC[C@@H]1CO 2356733331 PUWRAXNZOZMMTO-LWSSLDFYSA-N 435.649 4.793 0 1 IJAF CN(C)C[C@@H](O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1 602494 GNLAGGCSJGJECE-MRXNPFEDSA-N 448.354 4.572 0 1 IJAF in-vivo Cn1cc2c(n1)-c1sccc1N(C(=O)c1ccc(NC(=O)C3CCCCC3)cc1)CC2 838594 MATNAGUVHYFKBR-UHFFFAOYSA-N 434.565 4.870 0 1 IJAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2)[C@@H]1C(=O)NCCc1ccc(F)cc1 4152706 WZBXFNUVEPNANB-NOZRDPDXSA-N 432.495 4.675 0 1 IJAF CC(C)=CCc1c(O)c2c3c(c1O)-c1oc4cc(O)cc(O)c4c(=O)c1C[C@H]3C(C)(C)O2 13373243 WQIPFMCXBWXUAV-CQSZACIVSA-N 436.460 4.602 0 1 IJAF endogenous,in-man Cn1c(=O)sc2cc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21 13779688 WZKBBAOFHGSLQZ-UHFFFAOYSA-N 449.542 4.764 0 1 IJAF COc1ccc2c(c1)CC[C@H]([C@@H]1CC[C@H](OC(C)=O)[C@@]1(C)CC(=O)NC1CCCCC1)C2 28337854 YSHCTFCXGCDPCR-DJESZUOASA-N 441.612 4.987 0 1 IJAF Cc1ccc(C(=O)Nc2cc(-c3c(-c4ccc(F)c(C)c4)nc4cccnn34)ccn2)cn1 34636743 MFKZRXRMXDEYFP-UHFFFAOYSA-N 438.466 4.862 0 1 IJAF Cc1nnc(C(C)C)n1C1CCN([C@@H](C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1 40892244 PISDDJAHCRTSLZ-CYFREDJKSA-N 437.632 4.783 0 1 IJAF CC[C@H](C)CNC(=O)c1cccc(-c2cccc(CN3CCC(N4CCCC4)CC3)c2)n1 45202683 RBNVJECHJQVRGG-NRFANRHFSA-N 434.628 4.585 0 1 IJAF CCN(CC)CCOc1ccc(NC(=O)Nc2ccc(F)cc2)cc1-c1ccnn1C 45255047 XKFJDCNCTNNSOQ-UHFFFAOYSA-N 425.508 4.591 0 1 IJAF O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-n2cc(-c3cccc(O)c3)nn2)ccc1O 53242782 OUQFEARNOSTDRV-UHFFFAOYSA-N 440.381 4.617 0 1 IJAF COc1ccc([C@@H]2[C@@H](c3ccc(F)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 66259058 HIFGAEXFMMTOKQ-DHIUTWEWSA-N 437.467 4.732 0 1 IJAF COc1cc2nc(N3CCSCC3)nc(NCCCCc3ccccc3)c2cc1OC 82128964 MFSOMFRLXIHKKE-UHFFFAOYSA-N 438.597 4.635 0 1 IJAF Oc1cccc(-c2nc3c(NCc4cccc(Cl)c4)ncnc3n2C[C@@H]2CCCO2)c1 82181103 XQCXZBXXMSZECK-IBGZPJMESA-N 435.915 4.643 0 1 IJAF CCCc1nc2c(NCCc3c(Cl)cccc3Cl)ncnc2n1C[C@H]1CCCO1 82189873 PWFCIUIXUBTHSN-CQSZACIVSA-N 434.371 4.919 0 1 IJAF COc1ccc(-c2csc(N[C@@H](CCSC)C(=O)NCc3ccccc3)n2)cc1 82192324 JBBCJPKLOANLDZ-IBGZPJMESA-N 427.595 4.669 0 1 IJAF O=c1ccc(Nc2nc3ccccc3n(C3CCN(C4CCCCCCC4)CC3)c2=O)c[nH]1 168854140 XETLNDRTZKQLSI-UHFFFAOYSA-N 447.583 4.578 0 1 IJAF O=C(O)CC(=O)C[P@@](=O)(O)/C=C\C1=C(c2ccc(F)cc2)c2ccccc2C12CC2 169728580 RDKXFJDUYHAGHD-XFXZXTDPSA-N 426.380 4.501 0 1 IJAF C[C@]1(C(=O)N(CCCC(=O)O)C2CCCCC2)CCN1C(=O)c1csc2ccccc12 299834225 KZKCOXFNUHITLC-XMMPIXPASA-N 442.581 4.532 0 1 IJAF COc1cc(-c2nc3c(Br)cnc(Br)c3[nH]2)cc(Cl)c1O 587045901 JCPBLLISBATCBT-UHFFFAOYSA-N 433.487 4.518 0 1 IJAF O=C(O)CCN(CCc1nc2ccc(OCc3ccccc3)cc2[nH]1)Cc1ccccc1 587193164 BWZOQXKYYHPHJX-UHFFFAOYSA-N 429.520 4.661 0 1 IJAF CCOC(=O)C[C@]1(c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587334677 PLBVUQHHHOKFKW-UKILVPOCSA-N 438.426 4.878 0 1 IJAF C[C@@H]1CN(Cc2ccccn2)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587343903 KZCRCDGGAGHKMR-KAGVRGLPSA-N 432.495 4.566 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](CCC(=O)O)(CCC(=O)c1ccc(C)s1)CC2=O 587496418 XGCNEKCGRLBHBK-HSZRJFAPSA-N 430.522 4.947 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccn2c(Br)cnc12 587542213 GBTLKFZBJCPZDM-FXAWDEMLSA-N 437.249 4.505 0 1 IJAF O=C1Nc2ccccc2[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587593973 JPNADFWTHLSNFA-WNCULLNHSA-N 435.435 4.863 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Br)cc3[nH]ncc23)N1 587681694 KGSDOZRERTWMHD-CQLKUDPESA-N 439.126 4.851 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2cccnc2)(C(F)(F)F)N1 587701040 BREODCCMMTYROR-BMLIUANNSA-N 431.227 4.548 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(NC(=O)NC3CC3)cc2)N1 587745375 WAFZUIAMIKRHAL-QKVFXAPYSA-N 432.337 4.670 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccn2-c2ccc(C(=O)O)cc2)N1 587754273 LGBPSSBLYRKBNZ-ODXCJYRJSA-N 429.289 4.701 0 1 IJAF Cc1ccc(OCC(=O)O)c2c1[C@H](C)C[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587796481 SYDDEHAJZOYEGM-IFMYKAFSSA-N 448.332 4.645 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C2=C(c3ccccc3)N3CCN=C3S2)N1 587854754 GTEJKBVPJVPGMO-KZULUSFZSA-N 444.373 4.951 0 1 IJAF COc1cc2c(cc1OC)[C@@]1(Cc3ccccc3N(C(N)=O)c3ccccc31)N(C)[C@H](C)C2 962620326 GVXSUPWLWFGNDH-CRYYWNKWSA-N 443.547 4.597 0 1 IJAF CC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(SCC(C)(C)N)nc12 1857552272 XDHLOHXCSMJAAK-UHFFFAOYSA-N 447.612 4.980 0 1 IJAF O=C(O)Cc1csc(NC(=O)c2ccc(CNc3ccccc3C(F)(F)F)cc2)n1 1857648960 IUUAFBWSTYBDOA-UHFFFAOYSA-N 435.427 4.653 0 1 IJAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(-c4cccnc4)nc3[C@H](C)[C@H]2[C@H]1O 2356683763 DKHCWJDFSTXHHK-GSSZASGTSA-N 441.641 4.763 0 1 IJAF COc1ccc(NC(=O)[C@@H](C2CC2)n2c(=O)c(-c3ccccc3)nc3ccccc32)cc1 95566748 NIUCVBJREMBXKV-XMMPIXPASA-N 425.488 4.662 0 3 IJAF CCOC(=O)c1ccc(Nc2nc3cc(C(F)(F)F)ccc3nc2C(=O)OCC)cc1 1856549 HEKGKLNBBBWZHD-UHFFFAOYSA-N 433.386 4.746 0 1 IJAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccoc1 4053104 XZLOPZOYVFEUSA-QUCCMNQESA-N 430.382 4.586 0 1 IJAF CCCCCCC1=NO[C@@H](c2cccc(OCC)c2)[C@H]1C(=O)NC[C@H](O)c1ccccc1 4295423 HGXYZSWOCUJRAI-SDHOMARFSA-N 438.568 4.949 0 1 IJAF O=C1N(CCCCCCCOc2ccc(Br)cc2)CCN1c1ccncn1 29391858 KZUPEJNGQJEONP-UHFFFAOYSA-N 433.350 4.511 0 1 IJAF CCCCCCNC(=O)[C@H]1Cc2c([nH]c3cc(Cl)ccc23)C2(CCN(CCC)CC2)N1 45191148 JOQRFVUJBSXCNQ-JOCHJYFZSA-N 445.051 4.733 0 1 IJAF CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCn2nccc2C1 71317232 UTFOVXIJDJSMKK-RUZDIDTESA-N 430.596 4.787 0 1 IJAF C[C@@H](c1ccccc1)N1C[C@H](COCc2ccccc2)Oc2cccc(F)c2S1(=O)=O 72120507 JAYAOTAXOVCWBV-GHTZIAJQSA-N 441.524 4.555 0 1 IJAF Clc1cccc(CNc2ncnc3c2nc(-c2ccoc2)n3CCc2ccccn2)c1 82181144 GQGLUQTWKBJMTR-UHFFFAOYSA-N 430.899 4.990 0 1 IJAF CN1CCC[C@@H]1CCn1c(CC(C)(C)C)nc2c(NCCc3ccc(F)cc3)ncnc21 82197032 YXGDUVBCDDEJFU-HXUWFJFHSA-N 438.595 4.693 0 1 IJAF COc1ccc([C@@H]2c3c(OC)cc(OC)cc3[C@H](O)[C@H]2c2cc(OC)cc(OC)c2)cc1 95587489 QJCVYQDUKSVVPW-GNKBHMEESA-N 436.504 4.692 0 1 IJAF CCCn1ccc2cc(S(=O)(=O)c3ccc4c(c3)c3c(n4C)C[C@H]4CC[C@H]3N4)ccc21 100632969 LDXSLRFTXVFWKB-DYESRHJHSA-N 433.577 4.725 0 1 IJAF CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@@H]2CC3C[C@@H]1CC(Cc1ncc[nH]1)(C3)C2 101453971 UJHNVCVIRYXRRA-QLBSGGIRSA-N 427.976 4.774 0 1 IJAF COc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695242 JPZAUDGHXGMCOI-YADHBBJMSA-N 433.529 4.922 0 1 IJAF O=C(NCc1ccno1)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1 169710457 AYNXFEZIRGXXCK-IBGZPJMESA-N 433.489 4.920 0 1 IJAF Cc1cccc(-c2ocnc2C(=O)Nc2cnn(CCCN3CCc4ccccc43)c2)c1 201547823 UNZYNISVSXFKNI-UHFFFAOYSA-N 427.508 4.552 0 1 IJAF CN1CCN(Cc2cc3cc(NC(=O)/C=C\c4cccc(Cl)c4)ccc3s2)CC1 206796404 MQGZMXNIEQDEHK-YVMONPNESA-N 425.985 4.954 0 1 IJAF Clc1ccccc1[C@H]1C[C@@H](c2cccc(I)c2)N=C2N=NNN21 213604598 GVFSBTDBBVSQDV-LSDHHAIUSA-N 437.672 4.674 0 1 IJAF O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)c1cc(-c2ccc(OC(F)(F)F)cc2)cs1 253995395 NUQXNRQZJKOMGW-MQMHXKEQSA-N 427.444 4.935 0 1 IJAF CC(C)(C)NC(=O)[C@H](c1cncnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1 473091699 RGTAGKJDOAAYRH-NRFANRHFSA-N 434.540 4.670 0 1 IJAF Cc1nc2[nH]c(/C=C/c3cc4c(cc3Br)OCO4)nc2cc1Br 586999381 YZDYJWXERCAFEP-NSCUHMNNSA-N 437.091 4.690 0 1 IJAF O=c1c(-c2nc3c(F)c(F)c(F)cc3[nH]2)cc(Br)cn1Cc1ccccc1 587007502 ZVZOUWIKDQOELX-UHFFFAOYSA-N 434.215 4.620 0 1 IJAF N[C@H](Cc1cscn1)c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 587028260 OCQDDJKWTZHPQO-OAHLLOKOSA-N 429.343 4.603 0 1 IJAF Cn1nc(-c2nc3cc([C@@H](N)N=O)ccc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587130098 DYHGVIWOTYPCKO-IBGZPJMESA-N 449.421 4.504 0 1 IJAF CCOC(=O)C[C@]1(c2cc(F)c(F)c(OC)c2F)CC(=O)c2ccc3c(c2O1)CCCC3 587509280 YCXJZIMIAXNDKT-DEOSSOPVSA-N 448.437 4.805 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2n[nH]c3ccc(Br)cc23)N1 587682849 LTZXVHCIYKBSFD-RBHXEPJQSA-N 439.126 4.851 0 1 IJAF COc1cccc(C(=O)C[C@@]2(C(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587719809 LTOADFJYXNBMAL-PRWKNARSSA-N 442.275 4.864 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(Br)ncc2F)N1 587727948 DZFGNQSQQDLTPR-ZKANADHPSA-N 432.106 4.683 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccc(N)c(N)c2)N1 587744906 DBYKXHTXAVUYGY-WHEQGISXSA-N 426.333 4.579 0 1 IJAF CC(C)[C@H](CNC(=O)OC(C)(C)C)[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587755738 OWRPCJWGVAKREK-HNJNHCNJSA-N 429.374 4.960 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H]2CCCCN2C(=O)OC(C)(C)C)N1 587758200 CCHMKPLVMIYBAP-CDHAZOANSA-N 427.358 4.953 0 1 IJAF CCOC(=O)[C@H](CC)[C@@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587797665 MTWFYLHITBZGQN-AOSWFRPUSA-N 434.349 4.955 0 1 IJAF CCOC(=O)C[C@@]1(c2c[nH]c3ccccc23)N[C@H](C)Cc2cc(Br)c(F)cc21 587800629 BYDYRLAHNMKUOK-MCMMXHMISA-N 445.332 4.801 0 1 IJAF CCOC(=O)CC[C@@]1(c2ccc(-c3ccccc3)cc2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962907122 ZQHJVFSAXHHDNV-IGKIAQTJSA-N 447.506 4.679 0 1 IJAF CCCCN1C(=O)[C@@]2(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c2ccccc21 962948479 AHIBSLNBBLXUAT-DEOSSOPVSA-N 444.497 4.747 0 1 IJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1ccc2cc(Cl)ncc2c1 963150513 VRGKFEMXPHXFQO-DOTOQJQBSA-N 445.928 4.681 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C(F)(Cl)Cl)C(Cl)(Cl)Cl 963635676 NPKBXCOCRWZNOO-JVXZTZIISA-N 425.542 4.904 0 1 IJAF Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)c(C)c3)n3c2CCO[C@H](C)C3)cc(CO)n1 1772599773 HHHFKQKEBUKTRU-OAHLLOKOSA-N 447.457 4.581 0 1 IJAF CCOC(=O)c1ccc(N2C(=O)C(O)=C(c3ccc(OC)cc3)[C@H]2c2ccccc2)cc1 1857637381 OQPZJZLAYAKCBU-HSZRJFAPSA-N 429.472 4.929 0 1 IJAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)CNC(=S)Nc1ccccc1 1857747838 ZEDJRZOCJLLNDJ-YWBWYGPRSA-N 436.621 4.966 0 1 IJAF CC(=O)CCCC(C)(C)C(=O)CCC(C)=CCCC1=CC[C@@H]([C@H]2COC(=O)C2)OC1=O 2356798388 PGCKHMNIEXLOCG-RTWAWAEBSA-N 432.557 4.653 0 1 IJAF Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(N)cc1 13794362 KOGNIUYGXIIRNO-UHFFFAOYSA-N 444.366 4.867 0 1 IJAF O=C1c2ccccc2N[C@@]23c4c(ccnc4-c4nc5ccccc5c5ccnc2c45)NC[C@H]13 15209869 YOVPRBYGUQOXLY-CRYYWNKWSA-N 427.467 4.752 0 1 IJAF biogenic C[C@@H](O[C@H]1CCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccccc1)c1cc(Cl)cc(Cl)c1 26750865 IBZJAXSAZUPUBI-RFVSGWPVSA-N 447.366 4.888 0 1 IJAF COc1ccccc1[C@@H](CNC(=O)Nc1ccc(C)cc1)N1CCN(c2ccccc2)CC1 28522856 UFFBLRLCUOZSBD-RUZDIDTESA-N 444.579 4.689 0 1 IJAF CCc1c(Cc2ccc(Br)cc2)nc(SCc2ccc(OC)cc2)[nH]c1=O 40914843 KVIYPLPGDYDBFM-UHFFFAOYSA-N 445.382 4.987 0 1 IJAF COc1ccc(CCN2CN=C(SCc3cc(Cl)cc(Cl)c3)NC2)cc1OC 58631488 MTACYZYYAMUQCD-UHFFFAOYSA-N 440.396 4.663 0 1 IJAF Fc1ccc(CCNc2ncnc3c2nc(-c2ccsc2)n3CCc2ccccn2)cc1 82187262 SCTVFZDDBGVRFN-UHFFFAOYSA-N 444.539 4.986 0 1 IJAF Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCCC[C@H]1c1nccn1C 95592143 MPFLJARLVCMCTE-HNNXBMFYSA-N 448.354 4.929 0 1 IJAF CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Cl)ccc2[nH]c1=O 205281738 GIOINUSHTJQBSN-UHFFFAOYSA-N 435.952 4.569 0 1 IJAF COC1CCC2(CC1)Cc1ccc(-c3cnc4[nH]cc(C)c4c3)cc1[C@@]21N=C(C)C(N)=N1 205460470 MQZGUSZHWAGWJN-GMLZKYASSA-N 427.552 4.654 0 1 IJAF Clc1ccc(NC[C@H]2CCCOC2)nc1-c1ccnc2[nH]c(C3CCNCC3)cc12 220144302 HNPTYSZZMYFNSK-OAHLLOKOSA-N 425.964 4.584 0 1 IJAF C[C@@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@@]12CC[C@@H](CO)CO2 257499259 NZQMLFKQRZBSPM-VKPFSMOYSA-N 430.629 4.686 0 1 IJAF CCn1cc(Br)c(Cc2nc3cc(OC(C)C)c(Br)cc3[nH]2)n1 587002067 WGEYFRIZABGVFM-UHFFFAOYSA-N 442.155 4.682 0 1 IJAF CNc1cc(Cl)ccc1-c1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1 587066230 KPPVGYOBZIIGHJ-UHFFFAOYSA-N 442.928 4.734 0 1 IJAF Cc1ccc2c3c(cc(COc4ccccc4OCC(=O)O)nc13)-c1ccccc1C2=O 587098287 WSTJZGWGTGIUNY-UHFFFAOYSA-N 425.440 4.797 0 1 IJAF COc1ccc(NC(=O)C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587329980 BFTIDZDWWIQXLO-ZCYQVOJMSA-N 435.451 4.686 0 1 IJAF CC(C)(C)OC(=O)NCC1CC2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587337302 NUVQKUWAELGWID-HXCHRACESA-N 427.472 4.564 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)[C@H](c2ccccc2)Oc2ccc(OC)cc21 587478516 HTCYDQYXZDOOKM-RPLLCQBOSA-N 444.483 4.917 0 1 IJAF Nc1cccc([C@]2(c3ccc4c(c3)OCCO4)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587511107 NGRPXPBJDTYGRY-MHZLTWQESA-N 427.500 4.828 0 1 IJAF Cn1cc([C@]2(c3ccc(F)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C=O 587572297 ROTXQAJIWZEDCR-OZXSUGGESA-N 443.430 4.588 0 1 IJAF COC(=O)C[C@]1(c2c(C)cc(C)cc2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587591107 FSVNVLXOPIFCGY-ZEQKJWHPSA-N 432.472 4.738 0 1 IJAF O=C(O)[C@@H]1CC[C@H]([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1 587609279 OAIQGFDQDLOMBQ-OVJZRAFVSA-N 430.456 4.750 0 1 IJAF CCN(CC)c1ccc(-c2nn(C(=O)c3csc(C)c3C)c(=O)c3ccccc23)c(O)c1 587669374 IZLXVPKZBVQXPQ-UHFFFAOYSA-N 447.560 4.982 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H]2CCCN(C(=O)OC(C)(C)C)C2)N1 587770994 DRJDRKYLHDJJMJ-LXIYXOSZSA-N 427.358 4.811 0 1 IJAF COc1ccc([C@@H]2CC(=O)C[C@@]3(C2)N[C@@H](C)Cc2ccc(F)c(Br)c23)cc1 587805085 DCDTYSLBITWWBC-JWCWZOIMSA-N 432.333 4.863 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)Cn1nc(C(F)F)cc1C1CC1 587861564 UWFVKCWGYXZKGG-UHFFFAOYSA-N 440.372 4.929 0 1 IJAF COc1cccc(OC)c1[C@]1(c2cnc3ccccc3c2)NCCc2c1c(C(C)C)nn2C 962919553 PTLJIGLIWOKLJM-HHHXNRCGSA-N 442.563 4.547 0 1 IJAF CCCCCOc1c(Br)cc([C@H]2NCCc3nc4ccccn4c32)cc1OC 962988241 XOOCWAKGHFOZJO-HXUWFJFHSA-N 444.373 4.910 0 1 IJAF C[C@@H](N=c1[nH]c(=Nc2ccc(F)c(Cl)c2)[nH]c2c(C3=CCNCC3)cccc12)C1CC1 1857768750 YQFXBUIYNRLMAO-CQSZACIVSA-N 437.950 4.597 0 1 IJAF O=S(=O)(NCc1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1ccc(F)c(Cl)c1 1857773383 IBZWGXXTUMCICN-UHFFFAOYSA-N 443.887 4.675 0 1 IJAF O=C(N[C@@H]1CCCC[C@H]1O)c1c(-c2ccc(F)cc2)noc1-c1c(F)cccc1Cl 776822 DOYWWDVONFINCH-IAGOWNOFSA-N 432.854 4.974 0 1 IJAF CC1CCN(CC(=O)Nc2cc(CO)cc(Nc3ccnc4cc(Cl)ccc34)c2)CC1 26675293 RBZOKNOUMCLERM-UHFFFAOYSA-N 438.959 4.795 0 1 IJAF O=C(Oc1ccccc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 28004805 RDSCWKZKFRFXOU-DEOSSOPVSA-N 433.939 4.740 0 1 IJAF Cc1nnc2n1-c1ccccc1C(c1ccccc1)=N[C@@H]2NC(=O)Nc1ccc(Cl)cc1 29483687 RTGLAMAOLAQYOY-JOCHJYFZSA-N 442.910 4.900 0 1 IJAF C[C@@H](O)[C@@H](C)OC(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C3CCCCCC3)C[C@@H]2N(C)C1 40373769 RPRVYTFKQFZVOD-FXYVALFYSA-N 438.612 4.809 0 1 IJAF CCc1ccc(C(=O)Nc2cccc(CN3CCCN(Cc4ccc(O)cc4)CC3)c2)cc1 45192819 AXCABXBWBMNMMI-UHFFFAOYSA-N 443.591 4.915 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 64624070 NCLLSOCDVMFDSK-FQXYYZOXSA-N 432.645 4.765 0 1 IJAF in-vitro O=C(NCc1ccccc1C(F)(F)F)c1cnc(N2CCCC2)nc1-c1ccccc1 82132407 AEGHOIZXAKDBPJ-UHFFFAOYSA-N 426.442 4.693 0 1 IJAF O=C(Nc1cccc(C(F)(F)F)c1)N1[C@@H]2CC[C@@H]1CC(S(=O)(=O)c1ccccc1)C2 101271131 ONCYOGWFOLKPGK-IAGOWNOFSA-N 438.471 4.707 0 1 IJAF O=C1[C@@H]2C[C@@H]2C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)=NN1c1ccc(F)cc1 103260479 MIFDMQMAVDEZME-BJKOFHAPSA-N 433.527 4.608 0 1 IJAF CC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)[C@H]1CCCN(Cc2ccccc2)C1 114099122 DRWLYFBKVYAASI-DEOSSOPVSA-N 436.596 4.745 0 1 IJAF CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 119268494 SBSXXCCMIWEPEE-ZNRBATEGSA-N 448.688 4.835 0 1 IJAF in-man O=C(c1cn(C[C@@H]2CCCN2)c2cc(Cl)ccc12)N1CCC2(CC1)OCc1ccccc12 140658196 WWLHNRQKBBNGPW-FQEVSTJZSA-N 449.982 4.708 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@](C)(O)CO2 255207198 DONLQZCYNNQRBN-CPTAGCJFSA-N 432.645 4.909 0 1 IJAF Cn1c2c(c3ccccc31)CCC(=O)N(c1ccc(F)cc1)[C@@H]2C(=O)NC1CCCCC1 299832382 VHLMFTFANQEJNY-VWLOTQADSA-N 433.527 4.787 0 1 IJAF Cc1ccc(-c2nc3sc(C)nn3c2COCc2cn(Cc3ccc(F)cc3)nn2)cc1 473248602 OUZGNAJDYWDGPU-UHFFFAOYSA-N 448.527 4.570 0 1 IJAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3ccc4ncccc4c3[nH]2)CC1 586954231 DZGUNZXXBNNAML-UHFFFAOYSA-N 442.544 4.833 0 1 IJAF Cc1c(Br)cnc2[nH]c(/C=C\c3cc4c(cc3Br)OCO4)nc12 586996989 AAUPYEUVHYBFBE-IHWYPQMZSA-N 437.091 4.690 0 1 IJAF Cc1nc(-c2c[nH]cc2-c2nc3c(I)cnc(Cl)c3[nH]2)cs1 587022393 XSEWJGIWWUGUKI-UHFFFAOYSA-N 441.685 4.643 0 1 IJAF FC(F)(F)c1cc(Cc2nc3nc(Br)c[nH]c-3n2)cc(C(F)(F)F)c1 587110279 PYKOKZHYKOPGLF-UHFFFAOYSA-N 425.130 4.695 0 1 IJAF CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3cc(Br)cc(F)c3[nH]2)c1 587202275 DOZXYNCTTFCPGC-UHFFFAOYSA-N 433.281 4.982 0 1 IJAF O=C(O)CCc1nc2cccc3c2c(c1CC(=O)c1cccs1)-c1ccccc1C3=O 587208315 PRXJBRXGZNDOGK-UHFFFAOYSA-N 427.481 4.950 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1ccc(OC)c(COc4ccc(C=O)cc4)c1)[C@@H](C2)C3=O 587442335 KGABNCOYILWPMA-HFZDXXHNSA-N 430.456 4.584 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCCc1ncc(C(F)(F)F)cc12 587555960 MTRGYTTUQLNUAH-DENIHFKCSA-N 427.378 4.999 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(C(=O)O)c1c(Cl)ccc(F)c1Cl 587557461 RWOZWCNOPXSMBP-IERDGZPVSA-N 449.217 4.780 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCN(Cc1ccccc1)CC2(F)F 587558033 URXXIJDVEKKTIO-XUZZJYLKSA-N 437.442 4.634 0 1 IJAF Cc1cncc(Oc2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)n1 587586619 IZEPTHGSUFCLGY-DHLKQENFSA-N 426.428 4.986 0 1 IJAF O=C(COc1ccc2c(c1)CCC2)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656493 LQBQQDGQGKFKLL-UHFFFAOYSA-N 432.426 4.550 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(c2cc(F)ccc2F)N1 587714440 FPFRNPDRPSPIDW-DGIBIBHMSA-N 428.248 4.509 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCc3[nH]nc(Nc4ccccc4)c32)N1 587796651 RAKRMOGQNIATBY-MCMMXHMISA-N 441.348 5.169 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)CCC(=O)O)(c2ccccc2)N1 587827678 MAUSCHJNMJTMNU-JLCFBVMHSA-N 448.332 4.580 0 1 IJAF CC(C)Oc1ccc([C@@]2(c3ccc(Cl)nc3)NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1 963038774 ZWTIYFWBUUOIHL-QUGAMOGWSA-N 447.966 4.867 0 1 IJAF CC(C)(C)CC(C)(C)NC(=O)N1CCn2c(c(C(N)=O)c(-c3ccccc3)c2C2CC2)C1 1772587836 AIEXWVUKUDSHCL-UHFFFAOYSA-N 436.600 4.871 0 1 IJAF CCCc1nc2ccc(Cl)cn2c1C(=O)NCCOc1ccc(Br)cc1 1857554784 XKVRTLSLUDFTNV-UHFFFAOYSA-N 436.737 4.512 0 1 IJAF Cc1noc(C)c1-c1cnc(N)c(NCc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)n1 1911579441 CCGKMUCTRRSPJR-UHFFFAOYSA-N 448.914 4.848 0 1 IJAF C[C@@]12C(=O)N(C3CCCC3)CC(=O)N1C[C@H](c1ccccc1Cl)c1c2[nH]c2ccccc12 2112862 RNOYJOJCIVFFEG-NIYFSFCBSA-N 447.966 4.795 0 1 IJAF biogenic O=S(=O)(c1ccccc1)N1CCC[C@@]2(CCN(C(c3ccccc3)c3ccccc3)C2)C1 3955737 CPSNMFMVXIPDSW-MHZLTWQESA-N 446.616 4.953 0 1 IJAF CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SC)O1 27552573 AUWLUCGWNSMPSW-CMWHORQMSA-N 438.605 4.792 0 1 IJAF CC(C)OC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@]34CCC(=O)O4)[C@H]12 40719174 AMDFJLKTWCYQHN-BUKOTYMZSA-N 440.580 4.628 0 1 IJAF CC[C@@H](Sc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1)C(=O)O 53313550 OMTINFIXKPYCIG-HXUWFJFHSA-N 438.549 4.675 0 1 IJAF COc1ccc([C@@H]2[C@H](c3ccc(C)s3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 71316229 ABENTDOOTSMZSP-FCHUYYIVSA-N 439.533 4.963 0 1 IJAF Cc1cc(/C=C2/C(=O)Nc3ccc(F)cc32)c2ccccc(OCCN3CCC[C@H]3CO)c1-2 73241334 ZAXCRUCBIGQULY-BTVXTAIASA-N 446.522 4.567 0 1 IJAF Oc1cccc(-c2nc3c(NC4CCCCCC4)ncnc3n2CCN2CCCCC2)c1 82187253 DXRTYQBJDGLQKW-UHFFFAOYSA-N 434.588 4.820 0 1 IJAF CCC(CC)c1nc2c(NC[C@H](C)c3ccccc3)ncnc2n1CCCN1CCCC1=O 82188836 QUBOGHUJVOLUQD-IBGZPJMESA-N 448.615 4.958 0 1 IJAF NC(=O)c1ccn(-c2cccc(N3CCN(CCCCCCc4ccccc4)CC3)c2)c1 95584390 FVMSYCQUAMMCEU-UHFFFAOYSA-N 430.596 4.501 0 1 IJAF C[C@@](O)(c1ccccc1)c1ccc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)c(Cl)c1 100618850 HNOZDUOCMCJCPW-CPKIHRHESA-N 448.954 4.516 0 1 IJAF O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1ccccc1)NC1CCCCC1 100705682 FTFSOYAWYIKWBP-UHFFFAOYSA-N 432.549 4.772 0 1 IJAF CCCCOC(=O)/C=C/c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(Br)cc1 103230698 SLJMOTSCMLZQOW-YRNVUSSQSA-N 442.309 4.535 0 1 IJAF CC(=O)O[C@@H]1C[C@H]2[C@@](C)(CC[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@@H]2CC=C3CO[C@@H](O)[C@@H]3[C@]21C 138024364 PJFYESSBDHDABR-LDWIROEMSA-N 444.612 4.667 0 1 IJAF C[C@H]1CC(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)=C[C@@H](O)C1 140190731 MFQHDSGLLLJSPV-ZFWWWQNUSA-N 439.437 4.987 0 1 IJAF NC(=O)c1ccc2[nH]nc(-c3cccc(NC(=O)Cc4ccc(C(F)(F)F)cc4)c3)c2c1 164813494 ASOJMUFYAMGRMN-UHFFFAOYSA-N 438.409 4.529 0 1 IJAF Cc1noc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12 169349703 QEXDHLVQFHJZIJ-UHFFFAOYSA-N 426.476 4.953 0 1 IJAF CSc1nn2c(C)c(Oc3ccccc3)c(C)nc2c1S(=O)(=O)c1ccccc1 169699833 WKLWXXDFLFZUTP-UHFFFAOYSA-N 425.535 4.693 0 1 IJAF CS(=O)(=O)CCCOc1nn2c(-c3cc4ccccc4o3)cnc2cc1-c1ccccc1 205063344 VGPYTVROUCWIRH-UHFFFAOYSA-N 447.516 4.623 0 1 IJAF O=C(O)c1ccc(-c2nc(C(=O)c3ccccc3C(F)(F)F)n3c2CCCC3)c(F)c1 473083988 PXZVETSQGNIYAQ-UHFFFAOYSA-N 432.373 4.974 0 1 IJAF NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(F)cc3)n2C2CCCCC2)cc1 473107602 JLROBRIEUQFTSY-FLFQWRMESA-N 431.558 4.741 0 1 IJAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(SC)cc2[nH]1 586934997 FLTCCIZRUKVVGA-KRWDZBQOSA-N 435.640 4.674 0 1 IJAF CC(C)(C)c1ccc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c2c1 586943343 RTLZGEYLHBQQNI-UHFFFAOYSA-N 426.369 4.688 0 1 IJAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4cc(C(F)(F)F)c(Cl)cc4[nH]3)cc12 587039581 YZCPFGQSJISPIK-MRVPVSSYSA-N 441.866 4.983 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(Br)ccc1OCC(C)(C)O)CC2=O 587456956 CLMZERMOTBZAHT-HXUWFJFHSA-N 449.341 4.963 0 1 IJAF C[C@@]1(c2cnc(Nc3cccnc3)s2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587611300 HVGJHVNKGXLPCD-CVDCTZTESA-N 431.473 4.864 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2OCCN2CCCC2)N1 587763849 AHEYQRHMXVLIGR-OYHNWAKOSA-N 433.365 4.686 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2ccccn2)(c2ccco2)N1 587768476 CZHFZFZQDXWAMY-YEJXKQKISA-N 429.289 4.627 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N1 587769405 NMTQLZKUHSGCHW-GOPGUHFVSA-N 443.357 4.536 0 1 IJAF CCOC(=O)C[C@]1(c2c[nH]c3ccccc23)N[C@H](C)Cc2ccc(F)c(Br)c21 587801052 CWTCJDGFRAPNKK-MCMMXHMISA-N 445.332 4.801 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C(=O)O)(c2cc(Cl)sc2Cl)N1 587843270 IBOWDMXOOWPGMV-WDDATRMLSA-N 439.133 4.819 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@@H](C)Oc1ccc(C(C)=O)cc1 587862367 LTENWAKJWDAQDJ-CQSZACIVSA-N 432.398 4.888 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@H]1CCN1Cc1ccccc1 587867068 UYIMXFMFDFJBDJ-HXUWFJFHSA-N 429.442 4.882 0 1 IJAF Cc1ccc([C@@]2(c3ccsc3)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962658446 COVOGGKITDZKKI-IZZNHLLZSA-N 428.557 4.995 0 1 IJAF Cc1cc(OC(F)(F)F)cc([C@]2(C)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)c1 962674874 WHNHCEQBSFGMHL-PKTZIBPZSA-N 444.453 4.804 0 1 IJAF FC(F)(F)c1ccc2c(c1)C1(CCOCC1)CNC21CC(Cc2ccc3c(c2)OCO3)C1 962950515 GXGSTYLYSLTLTL-UHFFFAOYSA-N 445.481 4.934 0 1 IJAF CC(=O)Oc1cccc([C@@]2(c3ccc(C(C)C)cc3)NCCc3nc4ccccn4c32)c1 962981931 HWCJXECBWFENKF-HHHXNRCGSA-N 425.532 4.821 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(CC(=O)Nc1ccc(F)cc1F)C(C)(C)C 963640571 WJJOYZOVWXUADD-BSEYFRJRSA-N 432.511 4.786 0 1 IJAF Cc1cc(OCCCc2c(C(=O)NCCC(=O)O)[nH]c3ccccc23)cc(C)c1Cl 1772588006 JWQSJGVPMKWDMM-UHFFFAOYSA-N 428.916 4.654 0 1 IJAF O=C1Cn2c(nc3ccccc32)-c2ccc(NC(=O)c3ccc(Br)cc3)cc2N1 1857558062 ZDUJZCPZCLTRFH-UHFFFAOYSA-N 447.292 4.670 0 1 IJAF CCc1ccc([C@@H]2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3ccccn3)cn2)o1 1857644725 RNHNQORGLGCJLQ-XMMPIXPASA-N 435.487 4.645 0 1 IJAF COC(=O)C[C@H](C)CC[C@]1(C)[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)C(C)=CCC[C@H]12 2356762356 UONHTCLFKUIIEE-HNXBPSKASA-N 436.589 4.848 0 1 IJAF CCc1cccc(NC(=O)CN2C(=O)CN=C(c3ccccc3)c3cc(Cl)ccc32)c1 3051359 UOFVHVVCYXFASR-UHFFFAOYSA-N 431.923 4.725 0 1 IJAF Cc1ccc2nc(CCNCCCO)ccc2c1NC(=O)CC12CC3CC(CC(C3)C1)C2 3818230 DGOSBQFZHGXKLM-UHFFFAOYSA-N 435.612 4.603 0 1 IJAF Cc1ccc(S(=O)(=O)N2CC=C(c3ccc4[nH]cc(C[C@H]5CCCN5C)c4c3)CC2)cc1 13553507 HYMUMQCDNRZVGH-HSZRJFAPSA-N 449.620 4.591 0 1 IJAF O=C(O)C[C@@](O)(C[C@H](O)CCCCCCc1ccc(Cl)cc1-c1ccccc1)C(=O)O 13781074 CYBVRYSOWHWHDT-YKSBVNFPSA-N 448.943 4.541 0 1 IJAF CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN(CC)CC)cc1 14974866 AEZSTVRHWTURDU-UHFFFAOYSA-N 443.931 4.665 0 1 IJAF CS(=O)(=O)c1ccc(Cn2c(CC(F)(F)F)nc3cc(Cl)c(Cl)cc32)cc1 28817634 DXUFHJCEPQNUFQ-UHFFFAOYSA-N 437.270 4.900 0 1 IJAF CC[C@@](O)(c1cn(Cc2ccc3c(-c4ccccc4)c(CO)sc3c2)nn1)C(F)(F)F 34986977 VHUHEHFTHOOWND-OAQYLSRUSA-N 447.482 4.860 0 1 IJAF Nc1nccn2cnc(-c3ccc4ccc(-c5ccccc5)nc4c3C3CC(N4CC4)C3)c12 43017448 XZPOMUAGEPUDKY-UHFFFAOYSA-N 432.531 4.755 0 1 IJAF CCCCCCOc1cc(Cl)c(C(=O)CCN2CCN(C(C)=O)CC2)cc1Cl 43023944 BAXNFLNEWDXYFQ-UHFFFAOYSA-N 429.388 4.689 0 1 IJAF Nc1c(Cl)cc([C@@H](O)CNCCCCCCOCCc2ccc(O)cc2)cc1Cl 45231252 VTIRRCYHYAAINK-NRFANRHFSA-N 441.399 4.724 0 1 IJAF Cc1cc(C)c2c(c1C)O[C@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)CC2 73314451 RUAAPYPVRBOYLH-RDPSFJRHSA-N 425.550 4.669 0 1 IJAF O=C(N[C@H](Cc1ccccc1)C(=O)NCC1CCCCC1)c1csc(-c2ccccc2)n1 82068939 PECMINIJAQRYIE-JOCHJYFZSA-N 447.604 4.848 0 1 IJAF FC(F)(F)c1cccc(N2CCN(C(=S)Nc3cc(C(F)(F)F)ccn3)CC2)c1 95567379 JJUVEBJPSVIRCD-UHFFFAOYSA-N 434.409 4.638 0 1 IJAF CC(C)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(-c2ccc(C(N)=O)cc2)cc1 145327079 YZRHHTKEABBTMA-UHFFFAOYSA-N 442.968 4.957 0 1 IJAF CCCS(=O)(=O)N(C)CCCc1ccc2c(c1)[C@@H](Cc1ccccc1Cl)[C@H](N)CC2 202731492 GCBMTKJZLOMCQF-ISKFKSNPSA-N 449.060 4.544 0 1 IJAF Cc1c(Br)cc2nc(CNC(=O)c3cccc(C(F)(F)F)c3)[nH]c2c1C 587112449 VJDGZKDFROEUDD-UHFFFAOYSA-N 426.236 4.891 0 1 IJAF CC[C@@H](C)n1ncc(I)c1-c1nc2ncc(Cl)c(Cl)c2[nH]1 587180136 CVDVYOSRANGAAQ-ZCFIWIBFSA-N 436.084 4.704 0 1 IJAF C[C@@]1(c2cc3c(s2)SCC(=O)N3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587373673 MUGDPJZWNKLPSN-KNQAVFIVSA-N 441.505 4.911 0 1 IJAF COC(=O)c1nn(-c2ccccc2)c(Cl)c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587502452 VNORUFHMPPSIFK-LJQANCHMSA-N 436.895 4.898 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(F)cc2)(c2cc(C=O)n(C)c2)N1 587734047 MODWCKMZZQEAMP-XMHCIUCPSA-N 445.307 4.704 0 1 IJAF CN(C)C(=O)c1ccc2c(c1)[C@@](c1ccc(F)cc1)(c1cc3cc(C=O)ccc3o1)NCC2 962920435 AWJQWZLTQXWICF-MHZLTWQESA-N 442.490 4.524 0 1 IJAF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(C)(C)O)c12 1772608713 YGVIZEFDHJKGKI-CQSZACIVSA-N 446.548 4.718 0 1 IJAF COc1ccc(OC)c(-c2cc([C@@H](CC(=O)O)c3nnc(C)o3)cc(C(F)(F)F)c2)c1 1772654430 GABIPAHMLSMDGX-QGZVFWFLSA-N 436.386 4.688 0 1 IJAF COc1cc2c(cc1OC)-c1nc3ccc(Br)cc3c(NCCN(C)C)c1C2 1857546435 PPSAQTKDTGEUGI-UHFFFAOYSA-N 442.357 4.559 0 1 IJAF Cc1ccc(C(=O)Nc2cccc(CN3CCN(C)CC3)c2)cc1-c1ccc2c[nH]nc2c1 1857572313 JGNCNQKABRENOW-UHFFFAOYSA-N 439.563 4.538 0 1 IJAF CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)COC4=O)C1(C)C 1857760296 VPFZVPVKNJMCFA-NPLIUXFCSA-N 428.525 4.540 0 1 IJAF O=S(=O)(NC1CC1)c1ccc(-c2ccsc2)c(Nc2nc3ccc(F)cc3[nH]2)c1 1911585957 DSIOFZXWEBFZJR-UHFFFAOYSA-N 428.514 4.615 0 1 IJAF CC(C)=CC(=O)N[C@@H]1CC2=CC[C@H]3[C@@H]4CC[C@@H]([C@@H](C)N(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1O 2356648511 DYWKDRVBLDKWSU-YCFAOWBGSA-N 442.688 4.937 0 1 IJAF COc1ccccc1CN[C@@H]1CC(C)(C)[C@@H]2C[C@@](C)(O)CC[C@@]21CCC(=O)N1CCCC1 2356829298 IWVQJGQIGVNUGU-HSWFVFMJSA-N 442.644 4.523 0 1 IJAF C[C@@H](CNC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)c1ccccc1 12317903 REFULGMCXJDTEN-NRFANRHFSA-N 429.564 4.659 0 3 IJAF c1ccc2c(c1)N=C(N1CCN(Cc3ccc4c(c3)OCO4)CC1)c1ccccc1S2 196106099 ZSIXQNXDRYQKED-UHFFFAOYSA-N 429.545 4.776 0 3 IJAF CCOc1ccc(-c2onc(-c3ccccc3F)c2C(=O)N[C@@H](CO)[C@@H](C)CC)cc1 775095 ZZRICRSHTUKWAU-YWZLYKJASA-N 426.488 4.683 0 1 IJAF O=C(Nc1ccn(-c2cccc(C(F)(F)F)c2F)n1)c1ccc(Nc2ccncn2)cc1 28953175 OPRMIXAWPIWXLN-UHFFFAOYSA-N 442.376 4.816 0 1 IJAF CN(CCCNc1ccnc2cc(Cl)ccc12)S(=O)(=O)c1cccc2cccnc12 35190808 XRPFLXMJIDCIGP-UHFFFAOYSA-N 440.956 4.559 0 1 IJAF COc1ccc(NC(=O)Nc2cc(F)cc(F)c2)cc1-c1c(Br)cnn1C 38309628 YMVIRCYNRMVMJQ-UHFFFAOYSA-N 437.244 4.780 0 1 IJAF COc1ccc(/C=C2\CCCc3c2nc(N)nc3-c2ccc(OC)c(OC)c2)cc1OC 72177777 XYUPKKVDRGQCBC-FOWTUZBSSA-N 433.508 4.637 0 1 IJAF CN1CCC[C@@H]1CCn1c(-c2ccccc2)nc2c(NCCc3cccc(F)c3)ncnc21 82179426 RYDULSDHLSYKCV-JOCHJYFZSA-N 444.558 4.771 0 1 IJAF C[C@H]1[C@@H]2Cc3cc(I)c(O)cc3[C@]1(C)CCN2Cc1ccccc1 100720036 QNODZGKKBDKGDM-ONTRVFCTSA-N 433.333 4.721 0 1 IJAF C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 118936749 NTIXPPFPXLYJCT-KMFCZGNESA-N 436.677 4.525 0 1 IJAF endogenous,in-man CC(C)(C)C1CCC(N2[C@H]3CC[C@@H]2C[C@H](n2c(=O)c(C(=O)O)nc4ccccc42)C3)CC1 169685549 BJCAKUHOLCDFJH-OLYNROPNSA-N 437.584 4.868 0 1 IJAF CCOC(=O)C1=C(c2ccccc2)N=C(C)[C@@H](C(=O)OCC)[C@H]1/C=C/c1ccc(N)cc1 169715034 MMQZHPXGOVDJLH-GZOPEWEZSA-N 432.520 4.526 0 1 IJAF CC1=Nc2ccnn2[C@@H](c2ccc(Cl)c(Cl)c2)[C@H]1C(=O)NCCc1ccccc1 169720786 MKAHRMGQROYSIS-SFTDATJTSA-N 427.335 4.860 0 1 IJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccc(C)cc2)nc1-c1ccc2ccn(C)c2c1 261138180 MMPKTRRXYHGBBQ-NRFANRHFSA-N 443.503 4.503 0 1 IJAF Cc1sc2ncn(CCCCCN3CCN(c4ccc(Cl)cc4)CC3)c(=O)c2c1C 299860632 GXCQOHIZBUHKDW-UHFFFAOYSA-N 445.032 4.721 0 1 IJAF CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c1 587050241 GRDJROWJWRGSDO-UHFFFAOYSA-N 436.903 4.537 0 1 IJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3ccc(Cl)cc3OC)[nH]c2c1 587066985 XMQUTHTUPIEYGK-UHFFFAOYSA-N 443.912 4.701 0 1 IJAF CCOC(=O)c1cnn(-c2ccc(-c3nc4cc(C)c(OC)cc4[nH]3)cc2)c1C(F)(F)F 587115075 METUKZVWACFTKZ-UHFFFAOYSA-N 444.413 4.928 0 1 IJAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4ccc([C@H](N)N=O)cc4[nH]3)nc2n1 587115449 UVUAVLICMGQRBF-QGZVFWFLSA-N 449.462 4.752 0 1 IJAF CC[C@H](C)n1ncc(I)c1-c1nc2c(F)c(F)c(Cl)cc2[nH]1 587180002 BTDVKVMEOOHCFJ-LURJTMIESA-N 436.631 4.934 0 1 IJAF COc1cc(-c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)ccc1OCC(=O)NC(C)C 587225177 RYDIZNJZQLTOGE-UHFFFAOYSA-N 441.837 4.814 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1cnn(-c3cccc(Br)c3)c1)CC2=O 587458788 UIXKHTRBFDCYQG-HXUWFJFHSA-N 427.298 4.999 0 1 IJAF C[C@@]1(c2cc(Br)cc3nc(N)oc23)CC(=O)c2ccc3c(c2O1)CCCC3 587500856 YMXDFSRVJYAGNH-NRFANRHFSA-N 427.298 4.932 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc2cc(Br)cnc2o1 587544833 KVKHISMOWRJLGW-FXAWDEMLSA-N 438.233 4.999 0 1 IJAF CCOc1ccc(-c2n[nH]cc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587592442 HDOLNZHYJAQMPV-BWKNWUBXSA-N 428.444 4.884 0 1 IJAF COc1nc(N2CCCCC2)sc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587615364 WJGFQWSFTQARBN-XLIONFOSSA-N 438.505 4.551 0 1 IJAF COc1ccc([C@@]2(C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(OC)c1 587706793 RGTKQVHKLYJSOS-XTZNXHDOSA-N 448.254 4.946 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(F)cc2)(c2c[nH]c(C(=O)O)c2)N1 587732260 JCARVABVVBUHMI-FIKIJFGZSA-N 447.279 4.580 0 1 IJAF CCOc1ccc([C@]2(/C=C/N(C)C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587744126 YXIHELXSRQODNT-KJWNDFCESA-N 433.365 4.840 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CC[C@H]3CC[C@H]2N3C(=O)OC(C)(C)C)N1 587772780 WPXGBBUERKZLNQ-WYJUQJFFSA-N 439.369 4.880 0 1 IJAF CCCOc1cccc(Cc2nc3c(I)cnc(Cl)c3[nH]2)c1 587778450 KLSYEMZJOJNOTO-UHFFFAOYSA-N 427.673 4.596 0 1 IJAF COc1cc2c(cc1OC)[C@](C)(CC(=O)Nc1ccc3nc(C)sc3c1)N(C)[C@H](C)C2 962560505 CIUKAZAZGIOUDV-SHACYNPGSA-N 439.581 4.742 0 1 IJAF COc1c(F)cc([C@@]2(C)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1Cl 962701279 QOYPLFUKVSIMIW-MAUKXSAKSA-N 435.776 4.508 0 1 IJAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@](Cc2ccncc2)(c2ccccc2Cl)N1 962969378 QLPXITCQROTNDH-AVRDEDQJSA-N 449.284 4.752 0 1 IJAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@]2(CCCc3nc(-c4ccccc4)sc32)N1 963234462 UUGHCAPDMBINTJ-PXDATVDWSA-N 427.529 4.537 0 1 IJAF COc1cc(-c2nc(-c3cc(C)nc(CF)c3)c3n2C[C@@H](CF)OCC3)ccc1Cl 1772621875 UGSUFDXXEFPHSA-QGZVFWFLSA-N 433.886 4.963 0 1 IJAF Cn1cc2c(NS(=O)(=O)c3ccc(Br)cc3)c(C3CCCC3)ccc2n1 1857651974 OUGQJYOMZUJDOH-UHFFFAOYSA-N 434.359 4.794 0 1 IJAF C[C@]1(C(=O)Nc2ccc3[nH]ncc3c2)CCN1C(=O)CC(c1ccccc1)c1ccccc1 61906455 NCJJENUHENYDFN-HHHXNRCGSA-N 438.531 4.715 0 3 IJAF COCCNC(=O)c1c(-c2ccc(OC)c(OCc3ccccc3)c2)noc1-c1ccoc1 2484568 RFVPPMBXAVMBRW-UHFFFAOYSA-N 448.475 4.565 0 1 IJAF C/C(=C\CO[P@@](=O)(O)OP(=O)(O)O)CCCCCCCOCc1ccccc1 13516712 DFYRENNHWMLYFW-GHRIWEEISA-N 436.378 4.716 0 1 IJAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=O)CN1C1CCCCCCC1 15955413 YAQKSTRKTJPXOJ-SHQCIBLASA-N 441.575 4.966 0 1 IJAF biogenic CCCC(CCC)C(=O)OC[C@@]1(CO)C/C(=C/c2ccccc2C(F)(F)F)C(=O)O1 40379223 PHMDPHKNKUDUOD-LRJKXPEMSA-N 428.447 4.526 0 1 IJAF Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CN2CCC3(CCCN3)CC2)cc1 40917135 LZBKXQAVFZXXKI-UHFFFAOYSA-N 440.591 4.906 0 1 IJAF CC1=CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)[C@H]3C=C12 82051980 IQLFGAYBCMLNJE-SWXWDQRWSA-N 441.999 4.858 0 1 IJAF COc1c(O)ccc(CCC(=O)C[C@H](O)CCC2CCCC2)c1-c1ccc(CN)cc1 85597485 ISHQXDHRWKGMAM-JOCHJYFZSA-N 425.569 4.750 0 1 IJAF biogenic,in-vitro CC(=O)N1C=C(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CCC1 139374275 JDLACFHGYMHKPJ-UHFFFAOYSA-N 438.487 4.964 0 1 IJAF NC1=N[C@](c2cccc(NC(=O)c3ncc(Cl)cc3Cl)c2)(C(F)(F)F)CCS1 147106545 MTLJWYJGDVLCRQ-MRXNPFEDSA-N 449.285 4.850 0 1 IJAF O[C@@H]1C[C@H](c2ccccc2)N(Cc2cccs2)C[C@@H]1n1cc(-c2ccc(F)cc2)nn1 195394280 CWIDKNYRKVJIET-TZRRMPRUSA-N 434.540 4.695 0 1 IJAF COC1CN(C(=O)c2ccc(Nc3cc4c(-c5cnn(C)c5)cccc4cn3)c(Cl)c2)C1 207616521 HOUHKNMKIVKLCG-UHFFFAOYSA-N 447.926 4.503 0 1 IJAF CN1CCC(c2cc3c(-c4nc(NCC5CCOCC5)ccc4Cl)ccnc3[nH]2)CC1 220250018 RZWWKCQREWTJSE-UHFFFAOYSA-N 439.991 4.926 0 1 IJAF Nc1nccn2c1c(-c1cc3ccccc3[nH]1)nc2[C@H]1CC[C@H](CNC(=O)C2CCC2)CC1 299813715 PTRZJRFJWSTRBX-QAQDUYKDSA-N 442.567 4.650 0 1 IJAF CCCC1(c2nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3[nH]2)CCC1 586877563 DPPRQXFGTLMWLB-UHFFFAOYSA-N 445.611 4.784 0 1 IJAF COc1ccc2c(C)c(CCc3nc4ccc(F)c(Br)c4[nH]3)c(=O)oc2c1C 586918193 JYIZGZIMTLQQIB-UHFFFAOYSA-N 445.288 4.982 0 1 IJAF O=[S@@](Cc1nc2cc(-n3cccn3)c(F)cc2[nH]1)C(c1ccccc1)c1ccccc1 586961251 TWXYSFOWNWJUTG-HKBQPEDESA-N 430.508 4.926 0 1 IJAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2ccc(Oc3ccccc3)cc2[nH]1 586965852 ZLVDJIKJNWBXDB-UHFFFAOYSA-N 445.552 4.812 0 1 IJAF O=C(O)c1cc2nc(Cc3csc(-c4ccc(Br)s4)n3)[nH]c2cc1F 587017898 QMYZIPKSIIIXCT-UHFFFAOYSA-N 438.303 4.939 0 1 IJAF Cc1cc(-c2nc3cc4[nH]c(O)nc4cc3[nH]2)c2c(C)nn(Cc3ccccc3Cl)c2n1 587061981 QSWSVJRRKZYSAA-UHFFFAOYSA-N 443.898 4.875 0 1 IJAF CN(C)S(=O)(=O)c1ccc2nc(/C=C/c3ccc(SC(F)(F)F)cc3)[nH]c2c1 587122334 DETKVHPPHAJTAR-BJMVGYQFSA-N 427.473 4.596 0 1 IJAF CCOC(=O)Cc1ccc2nc(-c3cc(Cl)cc(I)c3)[nH]c2c1 587183393 YUVPWNNIIASWMA-UHFFFAOYSA-N 440.668 4.594 0 1 IJAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(Cl)c(Cl)cnc3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587239088 HPMQZCAEOWYPKX-YOKVUHJFSA-N 441.359 4.820 0 1 IJAF CC(=O)NCc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)s1 587375246 LTTPDOHKUPKBJR-FYYLOGMGSA-N 425.481 4.503 0 1 IJAF CN1C(=O)CS/C1=C/[C@@]1(C(C)(C)C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587376989 ZKXOKEJESWWNOQ-IUNZQTBESA-N 441.524 4.722 0 1 IJAF CCOC(=O)C[C@@]1(c2cccc(OCc3ccccc3)c2)CC(=O)c2cc(C)cc(N)c2O1 587399875 NEQGVRMSTRMDTC-HHHXNRCGSA-N 445.515 4.970 0 1 IJAF O=C1C[C@](CN2C(=O)c3ccccc3C2=O)(c2ccccc2)Oc2c1ccc1c2CCCC1 587516208 ADOMDRDMEOVKLP-NDEPHWFRSA-N 437.495 4.722 0 1 IJAF C[C@@H]1N(C(=O)OC(C)(C)C)CCC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587594634 NGMOTDJRQHWOSX-KFSOKAEPSA-N 425.481 4.512 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N1 587769418 NMTQLZKUHSGCHW-SSKCKEOISA-N 443.357 4.536 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC[C@]23CCN(C(=O)OC(C)(C)C)C3)N1 587774881 PZQIAYGYOZDLKJ-OBVPDXSSSA-N 439.369 4.739 0 1 IJAF COC(=O)Cc1ccccc1-c1nc2cc(C(=O)OC)c(Nc3ccccc3)c(F)c2[nH]1 587783167 HFALLROMWZAIIP-UHFFFAOYSA-N 433.439 4.615 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(N3CCSCC3)s2)N1 587847198 JPONFGMPFDISPC-ZMZPIMSZSA-N 427.408 4.827 0 1 IJAF CCOC(=O)CC[C@@]1(c2cccs2)N[C@H](C)Cc2ccc(F)c(Br)c21 587850328 YODIDVBELJBAGA-BLVKFPJESA-N 426.351 4.771 0 1 IJAF COC(=O)c1sc2ncc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2c1C 587860037 ZLRMCYHYVBOZGZ-HUTHGQBESA-N 449.345 4.917 0 1 IJAF C[C@@]1(C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963189732 NEQCZDDZUMQFSQ-RTUCJZIMSA-N 443.893 4.504 0 1 IJAF O=C(O)c1ccnc2cc([C@@H](OCCCN3CCCCC3)c3ccccc3Cl)[nH]c12 1772625392 MNARMTUGWVPRGA-QFIPXVFZSA-N 427.932 4.897 0 1 IJAF CC(C)[C@@H](C)C=C[C@@H](C)[C@@H]1CC[C@@H]2[C@@]13CC[C@]1(O)[C@@]4(C)CC[C@H](O)C[C@]4(O)C=C[C@@]21OC3 2356623414 HNJRIGGSDAVDIK-OFBSWAQOSA-N 444.656 4.629 0 1 IJAF CC(C)[C@H]1O[C@@H]2C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@H](C)CC1=O 2356640761 PPYLXDSALBJJSA-OFYWPVAXSA-N 430.629 4.814 0 1 IJAF O=C(NCc1ccccc1Br)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccsc1 767035 CQOJQGJWSHEHIU-AZUAARDMSA-N 441.350 4.919 0 1 IJAF CCOc1cccc(-c2onc(C(C)(C)C)c2C(=O)NCc2cccc(OC)c2OC)c1 775780 XTGKVSSLFDZICS-UHFFFAOYSA-N 438.524 4.985 0 1 IJAF CCCCCCC1=NO[C@@H](c2ccc(OCC)cc2)[C@H]1C(=O)NCCCN1CCCC1 4211978 NEALBJXDHCQYPJ-ZEQRLZLVSA-N 429.605 4.701 0 1 IJAF COC(=O)c1cc2ccccc2n1CCCCCCCCCOC(=O)c1ccc[n+](C)c1 13524937 PBRACUCEGKLLSG-UHFFFAOYSA-N 437.560 4.840 0 1 IJAF CCC[C@]1(CC)C(=O)N(C(=O)N[C@H](CC)c2ccccc2)[C@H]1Oc1ccc(C(=O)O)cc1 26487479 CPIKCXGJKJWLOT-JHMXWDHMSA-N 438.524 4.989 0 1 IJAF COc1ccc(N(C(=O)Nc2ccccc2C)c2ccnc(N[C@@H](C)C(C)(C)O)n2)cc1 35879563 CISHPNJYQLAHNX-KRWDZBQOSA-N 435.528 4.735 0 1 IJAF CCCC[C@@H](CC)CNC(=O)[C@@H]1C[C@H](O)CN1c1nc(-c2cc3ccccc3o2)cs1 82195070 OMAIZLJHTGLAJX-KPFFTGBYSA-N 441.597 4.829 0 1 IJAF CC(C)Cc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc(Cc2cccc(O)c2)c1O 85569438 SLJTVGNRTQPOTK-UHFFFAOYSA-N 448.471 4.777 0 1 IJAF biogenic,in-vitro COc1ccc(C2=NN(C(=O)c3ccc4c(c3)OCCO4)[C@@H](c3ccc(F)cc3)C2)cc1 95561225 JCXNSCQOFRFQDQ-JOCHJYFZSA-N 432.451 4.597 0 1 IJAF CC1=NC(C)=C(C(=O)OCCSc2ccccc2)[C@H](C)/C1=C(\O)OC[C@@H]1CCCO1 100038079 DYVAJHXKMLPJCP-LAUJJXJKSA-N 431.554 4.672 0 1 IJAF O=C(c1cccc(C(F)(F)F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(F)cc1 103226491 KKHZJKYPKPPRFA-QHCPKHFHSA-N 440.396 4.657 0 1 IJAF COc1cc(C(=O)c2csc(-c3ccccc3)n2)cc(OC)c1OC(=O)C(F)(F)F 114590833 PHXAIBQTRIRDKQ-UHFFFAOYSA-N 437.395 4.526 0 1 IJAF O=C([C@@H]1CCCN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21 205204573 NOTZGYQAOBWBNX-QFIPXVFZSA-N 430.379 4.973 0 1 IJAF Cn1cnc2ccc(-c3cccc(OC[C@@H](O)CN4Cc5ccccc5C(F)(F)C4)c3)cc21 220894550 PCBHERONEZFNNH-NRFANRHFSA-N 449.501 4.588 0 1 IJAF CN1C(=O)CCCCCCCCC(=O)OC[C@@H]2[C@H](C[C@H]3CC[C@H]2N3C)c2ccc1cc2 253638952 DBPGONCPPLDYIH-MOUTVQLLSA-N 426.601 4.893 0 1 IJAF Cc1c(Oc2c(F)cccc2F)c(OC(C)C)nn1-c1cnc(Br)cn1 474609344 PSXBREOHADRGSR-UHFFFAOYSA-N 425.233 4.591 0 1 IJAF CSc1ccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586962789 ZIBWJYKSUIZSAL-RVHYNSKXSA-N 427.595 4.979 0 1 IJAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2cc(F)c(C(F)(F)F)cc2[nH]1 586999537 GEOQYMIJAJEDQJ-UHFFFAOYSA-N 443.150 4.962 0 1 IJAF COC(=O)c1ccc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2c1OC 587110020 LTKUFJNGBFBHAO-UHFFFAOYSA-N 432.320 4.987 0 1 IJAF O=S(=O)(Nc1ccccc1F)c1cccc(-c2nc3c(Cl)cnc(Cl)c3[nH]2)c1 587154818 RWQCKJYKSWABQH-UHFFFAOYSA-N 437.283 4.872 0 1 IJAF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3cncc(Br)c3[nH]2)c(O)c1 587239906 BCVVPHJOHBJDDY-UHFFFAOYSA-N 437.297 4.583 0 1 IJAF COc1cc(F)c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1OC 587333309 NDSAHBTVOYOLFG-LADGPHEKSA-N 426.415 4.962 0 1 IJAF N=c1[nH]c2ccc([C@@]3(c4ccc(F)cc4)CC(=O)c4ccc5c(c4O3)CCCC5)cc2[nH]1 587503171 DGQMENXSGAAWSR-SANMLTNESA-N 427.479 4.902 0 1 IJAF CCOC(=O)[C@H]1CCN(Cc2ccccc2)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587512910 GLINTHOENGHVAP-YWEHKCAJSA-N 447.575 4.745 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(Cl)cnc1Br 587548154 SLTAVGJFYVKRKT-MAUKXSAKSA-N 432.657 4.906 0 1 IJAF CCOC(=O)C[C@]1(c2ccc(F)c(C)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587717819 LSZDYMAXXWMBFQ-YEJXKQKISA-N 438.312 4.767 0 1 IJAF COc1cccc(-n2cc([C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)cn2)c1 587763314 JFGHPMPEIRFPCZ-YEJXKQKISA-N 430.321 4.580 0 1 IJAF Cc1ccccc1C(=O)N1CCC2(CC1)N[C@H](C)Cc1ccc(F)c(Br)c12 587766584 GWYYGMMVMCAAEP-OAHLLOKOSA-N 431.349 4.562 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2cccc(C=O)c2)(C2CCOCC2)N1 587837061 ZDMAAJRSOXKTRR-FPTDNZKUSA-N 432.333 4.605 0 1 IJAF COc1ccnc([C@@H]2C[C@H]2COc2nc(Cl)c(C)c(NCc3sc(C)nc3C)n2)c1 653803585 BLZPOYBGBMGUFA-GOEBONIOSA-N 445.976 4.710 0 1 IJAF C[C@@]1(c2cccc(OC(F)(F)F)c2F)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962972179 UEUSAQZBLGOBGV-GTNSWQLSSA-N 439.739 4.518 0 1 IJAF C[C@]1(c2cnc(Nc3ccccc3C(F)(F)F)s2)NCCc2nc3ccccn3c21 962991343 VEJOEJUGVVTJCB-HXUWFJFHSA-N 429.471 4.962 0 1 IJAF Clc1nc2ccc(Br)cc2cc1Cn1nnnc1CSc1ccccc1 1772586183 PHEUNUARPDMUFJ-UHFFFAOYSA-N 446.761 4.978 0 1 IJAF O=C(Cn1nnc(-c2ccncc2)c1-c1ccccc1)Nc1ccc(-c2ccccn2)cc1 1772592497 KVLSYCFXEWVFAB-UHFFFAOYSA-N 432.487 4.708 0 1 IJAF COc1ccc(S(=O)(=O)Nc2ccc(N[C@H](C(=O)O)C(C)(C)C)c3ccccc23)cc1 1857569767 YHPYKUDCFAWLRI-OAQYLSRUSA-N 442.537 4.560 0 1 IJAF COc1ccc(-n2nc(-c3c(O)cc(OC)c(OC)c3OC)cc2-c2ccccc2)cc1 1857755813 HVJHZELGBYXUCW-UHFFFAOYSA-N 432.476 4.946 0 1 IJAF COc1ccc(C2=NO[C@]3(C(=O)Nc4cc(Br)ccc43)[C@H]2c2ccccc2)cc1 1857760066 HHEFTDLTCFQHTG-REWPJTCUSA-N 449.304 4.823 0 1 IJAF COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC(C)=O)C[C@H](C)[C@H](C)C2 13436599 OVPHXTVCLYBRDV-KGLIPLIRSA-N 444.524 4.693 0 1 IJAF biogenic CNCCN(C)c1cc(C)c2cc(NC(=O)COc3ccc(Cl)cc3Cl)ccc2n1 13671975 ZKAMUYRESJQUBC-UHFFFAOYSA-N 447.366 4.523 0 1 IJAF Cc1ccccc1[C@H](CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1C(N)=O 13780332 UZQZDWHEAMUWIV-FQEVSTJZSA-N 425.506 4.719 0 1 IJAF CC1(C)[C@H]2CC(=O)O[C@@]3(C)C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]2(C)C=C[C@H]1O 13783577 NCNXULVCMORARX-SDBGDQNNSA-N 440.536 4.505 0 1 IJAF CCCCCc1ccc(C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)cc1 26376392 BFUQXEBNBYWFLZ-RUZDIDTESA-N 425.532 4.965 0 1 IJAF COc1cc(OCc2ccc(OCc3ccc4ccccc4n3)cc2)cc(-c2nnn[nH]2)c1 28218641 OBFCZAADPOWXAI-UHFFFAOYSA-N 439.475 4.582 0 1 IJAF COc1ccc2c(c1)nc([S@](=O)Cc1nc3ccccc3n3cccc13)c1cccn12 28637215 QZWNUHDDSHDORE-HKBQPEDESA-N 426.501 4.605 0 1 IJAF O=C1NCN(c2ccccc2)C12CCN([C@H](c1ccccc1)c1ccccc1Cl)CC2 28886146 WQORCLHRRWRFRW-XMMPIXPASA-N 431.967 4.858 0 1 IJAF CCc1c(Cc2c(F)cccc2Cl)nc(SCC(=O)c2ccc(F)cc2)[nH]c1=O 40401374 UZNUXNBWVUNFCE-UHFFFAOYSA-N 434.895 4.830 0 1 IJAF CC(C)OC(=O)[C@H]1C[C@@H]2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)C[C@@H]1N2C 101007268 ZWDUVGVCDMVALX-MLCQCVOFSA-N 429.507 4.874 0 1 IJAF CCCC[C@H](NC(=O)O[C@H]1C(C)(C)[C@@H]2CC[C@@]1(C)C2)C(=O)C(=O)N[C@H](C)c1ccccc1 169350332 JKRUSRGXYHQECR-YPOMPBRESA-N 442.600 4.933 0 1 IJAF O=C1C[C@@H](Cc2nc3cc(Cl)c(Cl)nc3[nH]2)c2c(Br)cccc2O1 587004519 VTBYJDAHWZPJBH-SSDOTTSWSA-N 427.085 4.663 0 1 IJAF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3cc(F)cnc3[nH]2)cc1OC 587055300 AKHFRKJVSJKICF-UHFFFAOYSA-N 426.835 4.687 0 1 IJAF CCCOc1cc2nc([C@H](N)Cc3c[nH]c4ccc(F)cc34)[nH]c2cc1Br 587175100 PQZSSXIQJOVXIO-OAHLLOKOSA-N 431.309 4.977 0 1 IJAF Cc1nc2cccc3c2c(c1[C@H](c1ccc(O)cc1)[C@H]1C(=O)Oc2ccccc2C1=O)CC3 587216957 RQYHRYPWHJDNOX-IZZNHLLZSA-N 435.479 4.897 0 1 IJAF C[C@]1(Cc2nc(-c3ccccc3)no2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587350307 WYBXYAPBNBUEKH-WIOPSUGQSA-N 430.435 4.942 0 1 IJAF CN(C)CCOc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1Br 587496084 GXTJEZDUNCFHCA-QFIPXVFZSA-N 444.369 4.975 0 1 IJAF CCOC(=O)C[C@@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587547734 NGTFKAXFPANHGS-URXFXBBRSA-N 438.863 4.856 0 1 IJAF COc1ccc([C@]2(CCn3ccnc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587759184 ZIQURVPEPHRMGK-NYHFZMIOSA-N 444.348 4.661 0 1 IJAF CN(c1ccc(-c2csc(COc3cccc(C(F)(F)F)c3)n2)cc1)S(C)(=O)=O 587923059 LODUXVMXEYQVLN-UHFFFAOYSA-N 442.484 4.804 0 1 IJAF COc1ccc(C(C)(C)[C@H](OC(C)=O)c2ccc3c(c2OC)C=CC(C)(C)O3)nc1OC 653755646 NCSJFXXJWAJTGZ-JOCHJYFZSA-N 441.524 4.874 0 1 IJAF O=C([C@@H]1Cc2ccccc2[C@@](c2ccccc2CN2CCCC2)(C2CC2)N1)C(F)(F)F 962717760 VQANPWYEMZFYJW-LADGPHEKSA-N 428.498 4.582 0 1 IJAF CCOC(=O)CCCC[C@]1(c2ccc(Cl)cc2)NCCc2ccc(C(=O)N(C)C)cc21 962919987 AACSWGAFWLZDJB-RUZDIDTESA-N 442.987 4.555 0 1 IJAF CN1CCc2c(Br)cccc2[C@@H]1c1nn(C(=O)OC(C)(C)C)c2ncccc12 963278996 DOPOSPUKSIYJIA-GOSISDBHSA-N 443.345 4.554 0 1 IJAF CN1CCc2c(Br)cccc2[C@]1(c1ccccc1)c1ccc2oc(N)nc2c1 963281323 RHOPQRZBRKHTRZ-QHCPKHFHSA-N 434.337 4.952 0 1 IJAF Cc1c(-c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)[nH]c2ccc(F)cc2c1=O 1772584394 KIZWWPHGBDGRRZ-UHFFFAOYSA-N 427.523 4.965 0 1 IJAF Oc1cc(NCC2CNC2)c2cc([C@H](c3ccc(Cl)cc3)c3nccs3)ccc2n1 1772636015 CHSZRVYDDNLAMF-QFIPXVFZSA-N 436.968 4.862 0 1 IJAF CC[C@@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4050831 GUQJHEGHAHSETN-ZHNHNGCZSA-N 442.559 4.969 0 1 IJAF CCC[C@@H](CC(=O)O)c1c2c(c(OC(C)=O)c3c1O[C@@H](C)[C@@H](C)C3=O)C=CC(C)(C)O2 14557654 ZFZNPTWZVSMXSK-IPYPFGDCSA-N 430.497 4.754 0 1 IJAF biogenic,in-vitro O=C1c2ccccc2N[C@]23c4c(ccnc4-c4nc5ccccc5c5ccnc2c45)NC[C@H]13 15209874 YOVPRBYGUQOXLY-XGCWNURASA-N 427.467 4.752 0 1 IJAF biogenic Fc1ccc(C(OCCN2CCN(C/C=C/c3ccco3)CC2)c2ccc(F)cc2)cc1 22938598 JCAUILDHGRZBJB-HNQUOIGGSA-N 438.518 4.995 0 1 IJAF C[C@@H]1CC[C@@H]2C(C)(C)CCC[C@@]2(C)C1=Cc1cc(O)c(O)c(C=O)c1OS(=O)(=O)O 31708500 MMPODADSKBDMPK-XJDIIYGHSA-N 438.542 4.738 0 1 IJAF biogenic CC1(C)O[C@]23CC[C@@]4(C[C@H]2C1(C)C)[C@H]1Cc2ccc(O)c5c2[C@@]4(CCN1CC1CC1)[C@@H]3O5 36221882 MFRSJMQUIFQWSF-ZEAHRMNWSA-N 435.608 4.805 0 1 IJAF O=C(c1noc2ccccc12)N(CCc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2 42879032 TXJDQMSODATXQW-UHFFFAOYSA-N 440.927 4.852 0 1 IJAF COC(=O)c1[nH]c2ccc(Br)cc2c1Sc1cc(O)c(OC)c(OC)c1 45334400 IANDDKUCVKDNIZ-UHFFFAOYSA-N 438.299 4.591 0 1 IJAF O=C(Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12)c1cccc(Cl)c1 63539990 UZFPGFONVYFSRR-UHFFFAOYSA-N 428.883 4.775 0 1 IJAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2C2CCCCC2)N(C(=O)c2ccco2)C1 82198846 CULMKUOQYZPXRD-SSGKUCQKSA-N 444.616 4.935 0 1 IJAF CN(C(=O)Cn1c(=O)n2c3c(cc(-c4ccccc4)cc31)CCC2)c1ccc(Cl)cc1 95590798 AWPKJVNCCRBWKR-UHFFFAOYSA-N 431.923 4.733 0 1 IJAF COc1cccc(CN(CCCN2CCCCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1 95591092 MJGUYOIMZHRNLB-UHFFFAOYSA-N 447.583 4.995 0 1 IJAF O=C(O)c1cnn(-c2nc(COc3ccc(Cl)c(Cl)c3)cs2)c1C(F)(F)F 115476295 PAKSDNMGOBHHAW-UHFFFAOYSA-N 438.214 4.932 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc(-c2c(C)c(CC(=O)O)cc3ccc(F)cc23)cc1 205728157 OEFOUMPMQIIMIS-UHFFFAOYSA-N 429.513 4.612 0 1 IJAF CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]21C 257498749 NYMHFYDQBMRBMB-XRGCONLCSA-N 446.672 4.611 0 1 IJAF endogenous,in-man CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C[C@H]5CCCC[C@]54C(C)=O)[C@@H]3CC(=O)[C@@]2(O)C1 299845152 DMAXEADUOQCSHM-PKKRZOLRSA-N 444.612 4.630 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(NC(=O)C(C)C)ccc3Cl)[nH]c2c1 587048144 FYJXZONRPHFIFC-UHFFFAOYSA-N 448.976 4.508 0 1 IJAF Cc1cc(C)c(S(N)(=O)=O)cc1-c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587103662 ZXCKZISPKLSQFU-UHFFFAOYSA-N 428.513 4.686 0 1 IJAF CN(C)S(=O)(=O)c1cccc2nc(/C=C/c3ccc(SC(F)(F)F)cc3)[nH]c12 587122883 GZXOXTZQNHIVFY-DHZHZOJOSA-N 427.473 4.596 0 1 IJAF Cc1oncc1C(=O)Nc1ccc(Cc2nc3cc(Br)c(F)c(F)c3[nH]2)cc1 587244895 OMBNGZSDSREJHS-UHFFFAOYSA-N 447.239 4.743 0 1 IJAF COc1cc2c3c(c1)O[C@@](c1ccc4c(c1)OCCO4)(c1ccccc1Cl)[C@@H](C2)C3=O 587420159 OTVDXMANJPSYKM-BVZFJXPGSA-N 434.875 4.811 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(Br)cnc1Cl 587543195 IBSCMFJWFOUYIP-MAUKXSAKSA-N 432.657 4.906 0 1 IJAF CCN(C)C(=O)Oc1cccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587572434 PLCUASUZOIXGDI-OFVILXPXSA-N 433.460 4.720 0 1 IJAF CCOc1ccc([C@@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C 587595245 KKRUTVQVXWFHKE-ZEQKJWHPSA-N 448.471 4.821 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]c3nccc(Br)c23)N1 587677448 AJKNEDWZIDDTFN-BCTVWOGZSA-N 439.126 4.851 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCCN3CCCC3)cc2)N1 587768329 URUBOCQYALUZGM-NYHFZMIOSA-N 433.365 4.686 0 1 IJAF COC(=O)Cc1ccccc1-c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587783738 ZXDORWOUEZOJFR-UHFFFAOYSA-N 429.192 4.607 0 1 IJAF COc1ccc(OC)c(-c2nc3cc(Br)c(Br)cc3[nH]2)c1OC 587793836 LSFATHSXJABMLR-UHFFFAOYSA-N 442.107 4.781 0 1 IJAF CCOC(=O)c1oc2c(c1C)[C@]1(CCC2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587827534 JYTQRWQAWQHRCR-WIUDPPPLSA-N 436.321 4.780 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(N3CCSCC3)s2)N1 587847287 KDWQBLAJPXURON-VOJFVSQTSA-N 427.408 4.827 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](C2=C(c3ccccc3)N3CCN=C3S2)N1 587854351 DNHCOOGCHAYUCB-KPZWWZAWSA-N 444.373 4.951 0 1 IJAF CC(C)[C@H]1Sc2nnc(-c3n[nH]c4c3CCC4)n2N=C1c1ccc(Cl)c(Cl)c1 653830239 TYTNAFBMEWHFMM-QGZVFWFLSA-N 433.368 4.846 0 1 IJAF NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4cccs4)cc3)c2)c1 653883024 FWFXRUBMUFYKGY-UHFFFAOYSA-N 429.501 4.740 0 1 IJAF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@]2(N1)[C@H]1CCC[C@@H]2Cc2ccccc2C1 962631779 KZNYWQOUQCDSIP-ISJRUSPKSA-N 431.454 4.595 0 1 IJAF COc1cccc2cc3c(nc12)[C@]1(CCC2(CCN(C(=O)OC(C)(C)C)CC2)C1)NCC3 963044797 CYYBZDQLHDVHFW-AREMUKBSSA-N 437.584 4.786 0 1 IJAF CCOC(=O)[C@H](C)Oc1ccc([C@@H]2c3c(F)cccc3C[C@H]3CCCN32)cc1OCC 963112110 WPDHNAYYNLXXAZ-LSRZYVKLSA-N 427.516 4.665 0 1 IJAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@](Cc2ccncc2)(c2ccccc2)N1 963175720 MLUFKZSFZWUIHA-XMSQKQJNSA-N 446.856 4.839 0 1 IJAF C[C@H](NC(=O)C1CC1)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1cccnc1 1772642340 KZCYBPPLLHCDNC-FYSMJZIKSA-N 430.483 4.594 0 1 IJAF CC[C@H](C)C(=O)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1 1857544183 FAQLQWZLGOUNKX-AVRDEDQJSA-N 446.513 4.924 0 1 IJAF CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc3c(c2)OCO3)N2C(=N1)Nc1ccccc12 1857616438 UNMFUUKJUSXOAH-DEOSSOPVSA-N 439.471 4.776 0 1 IJAF O=C(Nc1cc(-c2csc(=NCC3CCOCC3)[nH]2)c(Cl)cn1)c1ccc(F)cc1 1857775274 NDWWSYZOIOSBHQ-UHFFFAOYSA-N 446.935 4.510 0 1 IJAF CC1(C)[C@H]2[C@@H](OC(=O)c3ccccc3)C[C@@H]3C[C@@H](O)[C@]4(C)CC[C@]3(C4)[C@@]2(C)CC[C@H]1O 2356434073 CYUXULOLTQKYJY-UWKHHNMVSA-N 426.597 4.977 0 1 IJAF CSc1ncccc1C(=O)OCc1ccc(COC(=O)c2cccnc2SC)cc1 8686125 WXHOJWBADSFCPJ-UHFFFAOYSA-N 440.546 4.634 0 3 IJAF CC(=O)c1cccc(-c2ccnc3c2C[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)O3)c1 61928051 GEQJNWGLLJRBFW-HXUWFJFHSA-N 426.394 4.912 0 3 IJAF COc1ccccc1CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1c(F)cccc1Cl 772933 BUROXSDVPFJYKI-FYYLOGMGSA-N 438.886 4.896 0 1 IJAF COc1ccc(-c2onc(C(C)(C)C)c2C(=O)NCC2CCCCC2)c(OC)c1OC 775500 MUYJMTCKIMZCKA-UHFFFAOYSA-N 430.545 4.975 0 1 IJAF NCCc1c[nH]c2ccc(OCCCCCCOc3ccc4[nH]cc(CCN)c4c3)cc12 3919049 KKDGSWZZEGKXRP-UHFFFAOYSA-N 434.584 4.670 0 1 IJAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Cl)c3)N2C(=O)CN1C1CCCCC1 15955648 NZYTYXGXMUGHIC-RCZVLFRGSA-N 447.966 4.839 0 1 IJAF biogenic CN1C(=O)CCCCCCCCC(=O)OC[C@@H]2[C@H](C[C@H]3CC[C@@H]2N3C)c2ccc1cc2 101049699 DBPGONCPPLDYIH-YCAMKHIRSA-N 426.601 4.893 0 1 IJAF CO/C=C(/C(=O)OC)c1ccccc1COc1ccc2c3c(c(=O)oc2c1C)CCCC3 103179910 BDJXVWZFIMJIKO-PXLXIMEGSA-N 434.488 4.720 0 1 IJAF COc1cccc2c1ncc1c(=O)n(-c3cccc(C)c3)c(=O)n(C3CCC(C)CC3)c12 117794779 RUKDKMBIZSFODD-UHFFFAOYSA-N 429.520 4.769 0 1 IJAF Cc1nc2ccc(O)c3c2c(c1Cc1ccc(OCC(=O)O)cc1)-c1ccccc1C3=O 586990253 XGPFIRGJHHHXAP-UHFFFAOYSA-N 425.440 4.514 0 1 IJAF CC[C@H](C)n1ncc(I)c1-c1nc2c(Cl)ncc(Cl)c2[nH]1 587181399 QGNJPRBFEHEFDP-LURJTMIESA-N 436.084 4.704 0 1 IJAF O=C(O)c1cc([C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c[nH]1 587350831 YLJWGDMLEGCGJV-BVAGGSTKSA-N 443.430 4.860 0 1 IJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(S(=O)(=O)C3CCCC3)cc1)CC2=O 587484799 HNZGJKOIKVUFPW-DEOSSOPVSA-N 428.550 4.942 0 1 IJAF CCCc1c(O)ccc2c1O[C@](CCC(=O)O)(CCC(=O)c1ccc(C)s1)CC2=O 587496420 XGCNEKCGRLBHBK-QHCPKHFHSA-N 430.522 4.947 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(CC(F)(F)F)nc2C2CC2)N1 587708793 DNGQKLRIPDYPGQ-XYZCENFISA-N 432.259 4.848 0 1 IJAF CCOC(=O)[C@@]1(c2ccc(F)c(Cl)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587716683 JPUALYQLBLPSQA-OVWNDWIMSA-N 444.703 4.722 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@@H]2CNC(=O)OC(C)(C)C)N1 587739602 BKHIAKWJVFROHB-WVSMJXTDSA-N 427.358 4.643 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2N(C)C2CCN(C)CC2)N1 587770272 SCXYEMFYLHXAEZ-WNSKOXEYSA-N 446.408 4.742 0 1 IJAF COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OC(=O)C1CC1 587807317 MUBWUZNDYCCKQI-BIBXISHDSA-N 434.305 4.536 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H]1CC(=O)N(c2cccc(C)c2)C1 587864019 WBCWDCKNKJJEKD-HNNXBMFYSA-N 443.425 4.579 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)COc1ccc(Br)cc1F 587871530 YLJRWOHBIYMKTP-UHFFFAOYSA-N 437.240 4.709 0 1 IJAF COc1ccc2c(c1)OC(C)=C(c1ccccc1)[C@]21N[C@H](C(=O)O)Cc2cc(F)ccc21 962916198 CDCLRGPYBWLQDX-BKMJKUGQSA-N 431.463 4.500 0 1 IJAF COc1ccc([C@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1OCc1ccccc1F 963018548 DGMQSDCMXOPSME-WXTAPIANSA-N 432.495 4.556 0 1 IJAF Cc1cc(-c2nc3ccc(C4(C(F)(F)F)CC4)cc3n2Cc2ccccn2)cn(C)c1=O 1772651935 UICGVJNZCSIUIH-UHFFFAOYSA-N 438.453 4.748 0 1 IJAF CN(C)CCCN=c1[nH]c(/C=C/c2ccc(F)c(F)c2)nc2ccc(Br)cc12 1857565848 YWIRIDSOBLIDPR-WEVVVXLNSA-N 447.327 4.626 0 1 IJAF COC(=O)c1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@H](CNCc4ccncc4)C=C3C)[nH]c2c1 2356286566 GHCOLZMZJFAWNA-RJGXRXQPSA-N 446.595 4.931 0 1 IJAF CCOC(=O)C1=CC(=CCC(C)C)c2c(cc3c(c2OC)[C@@H]2C=CC[C@@](C)(O)[C@H]2O3)O1 2356370727 CUZGGBCCHHOTCE-GVHPLLPZSA-N 426.509 4.520 0 1 IJAF CO[C@@H]1C[C@H](CC[C@@]2(C)[C@@H]3CCC=C(COC(C)=O)[C@]3(COC(C)=O)CC[C@H]2C)CO1 2356661799 PUPLZFXCMMDGOD-YGUIXLNCSA-N 436.589 4.661 0 1 IJAF COc1cc(CN2CCCC[C@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)ccc1O 11820833 RUXZXZDPIUYIRR-NRFANRHFSA-N 433.508 4.581 0 3 IJAF O=C1CC[C@H](O)CCN1[C@H](CSc1ccc(Br)cc1)Cc1ccccc1 36382943 FGMHNEXNAXAUEX-OALUTQOASA-N 434.399 4.526 0 3 IJAF O=C(Nc1ccccc1)N[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3[C@@H]1Cc1ccccc1 206043033 ASPMNKBDAGBFEA-IPVQETTRSA-N 431.580 4.991 0 3 IJAF O=C1CC[C@](CCC(=O)N2CCC3(C=Cc4ccccc43)CC2)(Cc2ccc(Cl)cc2)N1 11870569 CPTWLQFEYROKEB-MHZLTWQESA-N 448.994 4.899 0 1 IJAF Cc1cc(C)c2nc(N3CCC(C(=O)N4CCN(C5CCCCC5)CC4)CC3)sc2c1 20383651 FHZGJXHAIZJRJO-UHFFFAOYSA-N 440.657 4.606 0 1 IJAF CCCCCc1ccc(C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1 26293464 QUXRVQIJSVAHFA-AREMUKBSSA-N 439.559 4.989 0 1 IJAF CCCN(C(=O)[C@H](C)C1(O)CCN(CCc2ccccc2Cl)CC1)C1CCCCC1 27554101 YQMGWVMDBGXDSH-FQEVSTJZSA-N 435.052 4.917 0 1 IJAF CC(C)(Oc1cccc(F)c1)[C@@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242421 ASWGNIDENBLKMB-BIQUQMBWSA-N 429.488 4.920 0 1 IJAF Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cccnc5)cnn4c3N)cc2)c1 40846195 OWTFOFUWOXVMDN-UHFFFAOYSA-N 435.491 4.993 0 1 IJAF Clc1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1 40879536 LLRZZTDAMODKCV-UHFFFAOYSA-N 440.938 4.675 0 1 IJAF Cc1cc(C)c(C(=O)OC[C@]2(CO)C/C(=C/c3ccc(C(F)(F)F)cc3)C(=O)O2)c(C)c1 45497984 HKOBNVXJNNSUJO-IWRBETTQSA-N 448.437 4.549 0 1 IJAF CC(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4ccc(C)cc4)CC3)cc2CC1 73160440 VSFOCYAOLFNAMU-UHFFFAOYSA-N 432.608 4.785 0 1 IJAF COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCOCC4)c3n2)cc1 73197001 QXNPNLLIZGVUPQ-UHFFFAOYSA-N 434.475 4.813 0 1 IJAF CCCCNC(=O)c1cnc(NCCc2ccc(OCC)c(OC)c2)nc1-c1ccccc1 82132712 UOQQBUKTKQUAMP-UHFFFAOYSA-N 448.567 4.735 0 1 IJAF Cc1ccc(-c2nc3c(NCCc4ccc(F)cc4)ncnc3n2CC[C@@H]2CCCN2C)o1 82187349 LWNPOJXPJAMURU-FQEVSTJZSA-N 448.546 4.673 0 1 IJAF COc1ccc(/C=C/[C@H]2CN3CC[C@@H]2C[C@@H]3[C@H](O)c2ccnc3ccc(OC)cc23)cc1 84615504 XSLKODPSXHHTQT-UKKSZZPDSA-N 430.548 4.709 0 1 IJAF CCN1CCC(Nc2ccc3c(c2)/C(=C(/c2ccc(Cl)cc2)c2ncc[nH]2)C(=O)N3)CC1 84742458 XHCPCYVQXFHJAU-GHVJWSGMSA-N 447.970 4.871 0 1 IJAF in-vitro O=C(NCc1ccncn1)c1ccc(Oc2ccc(/C=C/C3=CN4CCC3CC4)cc2)cc1 101642555 BOXFLOBECAYEME-DAFODLJHSA-N 438.531 4.822 0 1 IJAF O=C(O)c1c(-c2ccc[nH]c2=O)c2c3occc3cc(F)c2n1Cc1cc(F)ccc1F 103230384 ZIQZERMARWVSBX-UHFFFAOYSA-N 438.361 4.907 0 1 IJAF Cc1c(-c2ccc(=O)n(Cc3c(F)cccc3F)c2)c2cc(Cl)ccc2n1CC(=O)O 117014565 VHYPTJKQKJZQBF-UHFFFAOYSA-N 442.849 4.843 0 1 IJAF Clc1ccc([C@@H]2N=c3c(-c4ccco4)nnc(-c4nc5ccccc5s4)c3=N2)cc1 167835708 CXVOJHQPRPHHCG-OAQYLSRUSA-N 429.892 4.618 0 1 IJAF CC1=Nc2ccnn2[C@H](c2ccc(Cl)c(Cl)c2)[C@H]1C(=O)NCCc1ccccc1 169720787 MKAHRMGQROYSIS-LEWJYISDSA-N 427.335 4.860 0 1 IJAF N/C(O)=C1\N=NC(c2cccc(-c3cc(F)ccc3OCC(F)(F)C(F)(F)F)c2)=N1 377848896 DBAHBOATZRVUHY-JQIJEIRASA-N 430.308 4.925 0 1 IJAF CCOC(=O)c1ccc2nc([C@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2c1 586985203 LMFRDMQSNZBMNQ-IBGZPJMESA-N 428.330 4.687 0 1 IJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)CCN(C(=O)Oc1ccccc1)CC3 586987459 BFDRGNDDYGOWTB-UHFFFAOYSA-N 436.467 4.751 0 1 IJAF COC(=O)c1cc2nc(-c3cc(C(F)(F)F)nn3C)[nH]c2c(F)c1Nc1ccccc1 587119134 YPOBGJIAQYPULP-UHFFFAOYSA-N 433.365 4.652 0 1 IJAF CC(C)(C)OC(=O)NCc1ccc(-c2nc3ccnc(Br)c3[nH]2)c(C2CC2)n1 587230661 WJGRFFZOCZRUKS-UHFFFAOYSA-N 444.333 4.685 0 1 IJAF Cc1ccc(CNC(=O)C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587341416 XLRJHQYLXBKHFX-AZGAKELHSA-N 433.479 4.664 0 1 IJAF COc1cc(OC)c2c(c1)OCC[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587359895 SSRLDDHOSJRPBJ-RCZVLFRGSA-N 436.435 4.585 0 1 IJAF CC(=O)NCc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)s1 587375250 LTTPDOHKUPKBJR-GGAORHGYSA-N 425.481 4.503 0 1 IJAF CS(=O)(=O)c1cccc([C@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587529632 BPNHYIRSQJVQPU-AREMUKBSSA-N 432.541 4.878 0 1 IJAF CCOC(=O)C[C@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587547789 NGTFKAXFPANHGS-XUZZJYLKSA-N 438.863 4.856 0 1 IJAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1-n1cnc(C)c1 587578430 QQIFFTYBQMZMBI-RCZVLFRGSA-N 428.444 4.598 0 1 IJAF Cc1ccc(NC(=O)[C@H](N=O)[C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)c1 587742360 KTGZNRXGKBUZKW-JBZDTAIVSA-N 448.336 4.728 0 1 IJAF O=C(c1cc(-c2cccc(Br)c2)[nH]n1)n1nc2cc1Oc1ccc(F)cc1-2 587871754 BBOQXXUEZLZIDM-UHFFFAOYSA-N 425.217 4.636 0 1 IJAF Cc1cc(NC(=O)[C@@]2(c3c[nH]c4ccccc34)c3ccc(F)cc3C[C@@H]3CCCN32)no1 963097127 FJCSPXJRSWKXRV-BVZFJXPGSA-N 430.483 4.506 0 1 IJAF O=C(N[C@H](Cn1ccnc1)C(=O)c1cccc(F)c1)c1ccc(-c2ccccc2)c(F)c1 1857547962 NWWOVIUOWPNFSB-HSZRJFAPSA-N 431.442 4.510 0 1 IJAF CCS[C@@H](CNC(=O)C[C@@H](SCC)c1ccc(O)c(OC)c1)c1ccc(O)cc1 2356760474 MKPCWCQLVHRIQF-RTWAWAEBSA-N 435.611 4.901 0 1 IJAF CC1(C)O[C@@]2([C@@H]3CC[C@H](Cc4ccccc4)[C@H](CC4=CN[C@@H](N)C=C4)C3)CC[C@H]1[C@@H](N)C2 2356827814 IPUIDOHHAKYOOC-XELBYJCESA-N 435.656 4.655 0 1 IJAF Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCc3ccco3)cc12 8686583 VDYCXMITVKSANL-UHFFFAOYSA-N 437.590 4.876 0 3 IJAF CC[C@H](C)NC(=O)C1CCN(Cc2nc(-c3cccc(Br)c3)oc2C)CC1 3029659 DCWMTFHNBRMVNN-AWEZNQCLSA-N 434.378 4.539 0 1 IJAF COc1ccc(Oc2nc(NCc3cccc(F)c3)nc(N3C[C@@H](C)C[C@@H](C)C3)n2)cc1 82066843 IHJMSUVXFCXJHV-CALCHBBNSA-N 437.519 4.906 0 1 IJAF C[C@@H](Cc1nc2c(NCc3ccccc3)ncnc2n1C[C@@H]1CCCO1)c1ccccc1 82178605 LVPQQQPHRMIPTO-UGKGYDQZSA-N 427.552 4.964 0 1 IJAF CCCC[C@@H](CC)CNC(=O)[C@@H]1C[C@@H](O)CN1c1nc(-c2cc3ccccc3o2)cs1 82195074 OMAIZLJHTGLAJX-POAQFYNOSA-N 441.597 4.829 0 1 IJAF CCCCC[C@H](C[C@H](CCc1ccc(O)c(OC)c1)OC(=O)CCCOC)OC(C)=O 85596894 SASKAGPMIYISCZ-RTWAWAEBSA-N 438.561 4.574 0 1 IJAF biogenic,in-vitro N[C@H](CNc1nc(-c2ccncc2)nc2c(-c3ccc[nH]3)csc12)Cc1ccccc1 223669866 HCGAAAMZYSOVRM-SFHVURJKSA-N 426.549 4.730 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@](C)(O)CO2 255207196 DONLQZCYNNQRBN-AQTFDDKESA-N 432.645 4.909 0 1 IJAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@H](O)C[C@@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C 255243099 NCLLSOCDVMFDSK-YCBRZFSHSA-N 432.645 4.765 0 1 IJAF CN(Cc1nc2ccc(OCc3ccccc3)cc2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 586928490 CZCHQZMPBJTVQM-UHFFFAOYSA-N 441.940 4.616 0 1 IJAF N[C@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2ccc(I)cc2[nH]1 587080389 PPBNLBHESYCPKJ-CYBMUJFWSA-N 436.684 4.545 0 1 IJAF Cn1nc(-c2nc3cnc(Cl)cc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587131039 UDAGKHUCIUNWBD-UHFFFAOYSA-N 426.814 4.828 0 1 IJAF O=C(Nc1ccc(F)cc1)N1CCC[C@H]1c1nc2c(Br)cnc(Cl)c2[nH]1 587166338 BEPLZJRBMOYBSS-LBPRGKRZSA-N 438.688 4.882 0 1 IJAF CC(C)(C)OC(=O)NC[C@@]1(C2CC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587331108 AJMBVZIRJXSNPV-YKSBVNFPSA-N 427.472 4.564 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3cccc(C(F)(F)F)c32)[C@H]1c1ccc(F)cc1 587332424 SGSBSXABCWEPEA-PGRDOPGGSA-N 443.352 4.757 0 1 IJAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)Cc2c(C(=O)O)nn(C)c2C3)c1 587363439 NLHRULBKCUSCEV-UHFFFAOYSA-N 425.444 4.583 0 1 IJAF COc1cc2c3c(c1)O[C@](c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)(C1CC1)[C@@H](C2)C3=O 587419823 ZUEUQDNAJRCRSJ-DJJJIMSYSA-N 440.710 4.629 0 1 IJAF O=C1C[C@]2(CCCC[C@H](N3C(=O)c4ccccc4C3=O)C2)Oc2c1ccc1c2CCCC1 587516681 DPEGMJDLUSENDZ-XRHLQHRESA-N 429.516 4.898 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccn2c(Br)cnc12 587542215 GBTLKFZBJCPZDM-XLIONFOSSA-N 437.249 4.505 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1c(Cl)ccc(Cl)c12 587552168 OAQQMTNWZORCMK-KKSFZXQISA-N 428.227 4.508 0 1 IJAF O=C(O)c1ccc(-n2cccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587576317 IQTBSQGAVAYBIB-URXFXBBRSA-N 427.412 4.584 0 1 IJAF CS(=O)(=O)c1ccc2[nH]c(-c3ccccc3Br)c(C(=O)C(F)(F)F)c2c1 587649653 RTJZADUIMGSWCE-UHFFFAOYSA-N 446.244 4.746 0 1 IJAF Cc1ccc(-c2cc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)n[nH]2)cc1 587658177 KIZNSWTUHZKDOX-UHFFFAOYSA-N 442.425 4.729 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(N)c(Br)c2)N1 587682479 ZIXKGEUJLVAOLM-HUTHGQBESA-N 428.143 4.731 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H]3CC[C@H]2N(C(=O)OC(C)(C)C)C3)N1 587766662 GVRISJIAIXLEHN-BQMPSRMWSA-N 439.369 4.737 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3cncc(C(=O)O)c3)cc2)N1 587775664 SXJBXDUPDJOKQY-XUSGNXJCSA-N 441.300 4.972 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]32)N1 587776267 WHRPCPJXRQLHIU-FVFKCLOFSA-N 439.369 4.595 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1csc(-c2cccs2)n1 587869945 VPZCTJHVZXRAHI-UHFFFAOYSA-N 436.440 4.846 0 1 IJAF c1ccc(CN2CCN(C[C@H]3COC(c4ccccc4)(c4ccccc4)S3)CC2)cc1 653700497 MCGVURXYCQBYSR-SANMLTNESA-N 430.617 4.838 0 1 IJAF COc1cc2c(cc1OC)[C@@](CC(=O)C(F)(F)F)(c1ccc(Cl)cc1)N(C)[C@@H](C)C2 962637794 UAGVNQWVZQOBKU-YEJXKQKISA-N 441.877 4.999 0 1 IJAF Brc1ccc([C@@]2(C3CNC3)c3ccsc3CCN2Cc2ccco2)cc1 962704925 ICZJTQOLIQXACS-OAQYLSRUSA-N 429.383 4.625 0 1 IJAF C[C@@]1(c2ccc(C(F)(F)F)cn2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963174980 GKRVFHUMRURRIC-BZNIZROVSA-N 438.755 4.635 0 1 IJAF CC[C@@H]1Nc2ccccc2NC2=C1[C@]1(CC(C)(C)C2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963526921 PFKSNEUBVRCWEH-QXFFETOOSA-N 447.579 4.885 0 1 IJAF Cc1cccc2c1[C@@]1(CC(=O)C[C@H](C3CC3)C1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963862640 DDXQKOFUDZGOQA-OSWQYVSFSA-N 427.541 4.606 0 1 IJAF COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NCC2CCCCC2)C4)c1 1772614608 YTJLTEUBAFNUBV-IBGZPJMESA-N 437.609 4.542 0 1 IJAF CCCCCCSN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 1772627113 JVPLSQJJQCCTFP-UHFFFAOYSA-N 447.576 4.524 0 1 IJAF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3OCc3ccon3)c12 1772646434 OYOKXIIAQLUGEQ-UHFFFAOYSA-N 441.488 4.747 0 1 IJAF C[C@H](Oc1cc(-c2ccc(N3CCNCC3)cc2)cnc1N)c1cc(F)ccc1Cl 1857554227 YOZSZWKOOHYQJY-HNNXBMFYSA-N 426.923 4.673 0 1 IJAF CC1=C[C@H](CNC(=O)c2ccc(F)cc2)[C@@H](C(C)C)C[C@H]1CC(=O)NCc1ccccn1 2356318541 AASIMTDAQSJBQC-YZUZCNPQSA-N 437.559 4.512 0 1 IJAF CC[C@@H]1C=CC(=O)O[C@@H]1[C@H](C)C[C@H](C)[C@@H](O)C[C@H](O)C=CC=Cc1cccc(O)c1Cl 2356570625 PYYRNYVESSAKJY-QBMDMGOSSA-N 448.987 4.897 0 1 IJAF COc1ccc(-c2noc(-c3ccc(Cl)cc3F)c2C(=O)N[C@H]2CCCC[C@H]2O)cc1 774011 ZRJNDGVPIJUNTB-RBUKOAKNSA-N 444.890 4.843 0 1 IJAF COc1ccccc1CNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1c(F)cccc1Cl 4296168 BUROXSDVPFJYKI-GMAHTHKFSA-N 438.886 4.896 0 1 IJAF COc1ccc(-c2[nH]c(-c3ccccc3)nc2CCNS(=O)(=O)c2ccc(C)cc2)cc1 14978229 DSLOKYMAUNMOMC-UHFFFAOYSA-N 447.560 4.582 0 1 IJAF O=C(NC1CCCCC1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(-c2ccc(Cl)cc2)c1=O 25230589 YRQYWPOOWDSAPI-AEFFLSMTSA-N 425.960 4.630 0 1 IJAF biogenic O=C(O)CCC/C=C\C[C@@H]1[C@@H](NS(=O)(=O)c2cccc3ccccc23)[C@H]2CC[C@@H]1C2 29545531 KKARILFNAZFZLV-KWFSWQDJSA-N 427.566 4.734 0 1 IJAF COc1ccc([C@H]2CNC(=O)C23CCN([C@H]2CCCC[C@@H]2c2ccc(F)cc2)CC3)cc1 38147546 YWOLKYQOHPVFSL-SDHSZQHLSA-N 436.571 4.856 0 1 IJAF COc1cc2c(cc1OC)C1=NN(C(=O)Nc3c(C)cccc3C)[C@H](c3ccncc3)[C@@H]1C2 72183553 GEHMVLFTYSTJHJ-CJFMBICVSA-N 442.519 4.881 0 1 IJAF Cc1ccc(Cl)cc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12 73196644 FHUBAPOLNRLKCH-AATRIKPKSA-N 448.958 4.669 0 1 IJAF COc1cc(-c2cn(C)nc2C)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1 207611767 LEVJITMIUUMAFY-UHFFFAOYSA-N 431.544 4.944 0 1 IJAF COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1ccc(-c2ccccc2)cc1 299839239 QXRPGWUNSHDAPA-UHFFFAOYSA-N 425.868 4.776 0 1 IJAF COc1cccc2nc(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)[nH]c12 587007310 HBGPQAXYGPLSQZ-UHFFFAOYSA-N 426.270 4.770 0 1 IJAF O=C(O)c1cc(F)cc2nc(Cc3csc(-c4ccc(Br)s4)n3)[nH]c12 587017453 MDNSNMPZGTWOIL-UHFFFAOYSA-N 438.303 4.939 0 1 IJAF CC(C)COc1cc2nc(CSc3nnc(S)s3)[nH]c2cc1Br 587025878 SIHJMPJQFGAZMJ-UHFFFAOYSA-N 431.406 4.793 0 1 IJAF Nc1ncc(-c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)c(-c2ccccc2Cl)n1 587060911 QLQMEAGIXYLGAD-UHFFFAOYSA-N 427.899 4.754 0 1 IJAF O=S(=O)(O)c1ccc2nc(-c3cc(-c4ccco4)n(-c4cccc(Cl)c4)n3)[nH]c2c1 587068391 UVIXHZGKPDAOFT-UHFFFAOYSA-N 440.868 4.576 0 1 IJAF Nc1ccc(-c2nc3c(Br)cnc(Br)c3[nH]2)c(C(F)(F)F)c1 587095338 DUVDFNAJCHOWOG-UHFFFAOYSA-N 436.029 4.751 0 1 IJAF Cc1nc([C@@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2ccnc(O)c2[nH]1 587117095 DLLIEZWACLSTPH-VIFPVBQESA-N 448.474 4.992 0 1 IJAF CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1[C@@]1(C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587333285 CFGUJSNTSHSFGX-CCUPELQVSA-N 439.483 4.801 0 1 IJAF COC(=O)[C@]1(c2c(C)[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587346363 MFCFZDZLXJOMDF-JYFHCDHNSA-N 445.446 4.748 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn3c4c(cccc14)CN(C(=O)OC(C)(C)C)CC3)O2 587393975 CHIPCIYBOADPFN-JOCHJYFZSA-N 447.535 4.989 0 1 IJAF COc1ccc(-c2nc3ncccn3c2[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587514097 GMGXUNMNRIVMMK-JOCHJYFZSA-N 425.488 4.990 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cn(CC(F)(F)F)nc1C1CC1 587542812 BGFPIPQZUCZZSD-UWJYYQICSA-N 430.382 4.731 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1C1=C(c2ccccc2)N2CCN=C2S1 587619418 SISVNCNVEKPSFM-WMZHIEFXSA-N 442.496 4.510 0 1 IJAF CCc1ccc(-c2cc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)n[nH]2)cc1 587661197 KZYYMLRPBMEIMB-UHFFFAOYSA-N 438.462 4.844 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(Br)cc2N)N1 587676180 CNEXUMLWRQDVNT-XLFHBGCDSA-N 428.143 4.731 0 1 IJAF COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(Br)c1O 587677739 LMEOLDOBNYKJEX-PWJLMRLQSA-N 445.126 4.689 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(-n3cncn3)cc2Cl)N1 587695468 NVGWPHCBIDARBG-WYRIXSBYSA-N 435.728 4.620 0 1 IJAF Cc1nn(C(=O)OC(C)(C)C)c(C)c1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587759657 UXJYHUFWURNVPB-MLCYQJTMSA-N 438.341 4.808 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCc2ccccc2)([C@H]2CCCNC2)N1 587795936 PFZUWINNUDGBIF-BVZALQNUSA-N 431.393 4.950 0 1 IJAF COc1ccc2[nH]c3c(c2c1)C[C@@]1(CC3)N[C@@H](C)Cc2ccc(F)c(Br)c21 587806827 WACBMQJNLIRFAQ-AMXDTQDGSA-N 429.333 4.997 0 1 IJAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]12C(=O)Nc1c(Cl)cccc12 961782851 KVKOTPHEFQPTDY-DEOSSOPVSA-N 439.943 4.687 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(CC(=O)c1ccc(C)cc1O)c1cccc(F)c1 963610433 PPIITGUNLCLSGG-CBZJRKILSA-N 449.522 4.908 0 1 IJAF Cn1cc(-c2ccc3nc(NC(=O)C4CCCCCC4)cn3n2)c(-c2ccc(F)cc2)n1 1772605962 JWEPBVPDMDUEMS-UHFFFAOYSA-N 432.503 4.845 0 1 IJAF COC[C@@H]1CN(c2cc(Nc3nccc(C(F)(F)F)n3)cc(-c3ccccc3)c2)CCO1 1772615108 XRHNOGUCOODBMC-FQEVSTJZSA-N 444.457 4.758 0 1 IJAF O=C(N[C@H](Cn1ccnc1)C(=O)c1ccc(F)cc1)c1ccc(-c2ccccc2)cc1F 1857553081 VZEHMJFMLBBTPR-HSZRJFAPSA-N 431.442 4.510 0 1 IJAF CC1(C)[C@@H]2CC[C@]3(C)Oc4cc(O)c([C@H]5CC(=O)c6c(O)cc(O)cc6O5)c(O)c4[C@@H]1[C@@H]23 2356404835 YBZOKCWYLDZVIE-MMHIHNFZSA-N 438.476 4.516 0 1 IJAF O=C1N[C@@H](Cc2ccccc2)c2nc3ccc(Cl)cc3c(=O)n2-c2ccc(Cl)cc21 36389183 HIVDGWXIBYHGAZ-IBGZPJMESA-N 436.298 4.720 0 3 IJAF CCOC(=O)/C=C1\Nc2ccccc2[C@@]12CCc1c([nH]c3ccccc13)[C@H]2C(=O)OCC 5597123 YOSABUILDZLTOV-CFCOLRHQSA-N 430.504 4.571 0 1 IJAF Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)CC1 40949669 FLALJSHQEQFXKG-UHFFFAOYSA-N 439.003 4.593 0 1 IJAF COc1ccc(CN(Cc2nc3ccccc3[nH]2)[C@H]2CCCc3cccnc32)c(CN)c1 66102062 HJJHPNDUMFXUSH-DEOSSOPVSA-N 427.552 4.505 0 1 IJAF CCCCCc1nc(-c2cnc(N3CCN(C(C)=O)CC3)nc2-c2ccccc2)oc1C 82162858 RAXVWZZZMYXJEV-UHFFFAOYSA-N 433.556 4.508 0 1 IJAF CC(C)(C)n1nnnc1[C@@H](NCCCNc1ccnc2cc(Cl)ccc12)c1ccccc1 103233856 BCLFKOZVLQDQPA-QFIPXVFZSA-N 449.990 4.811 0 1 IJAF Fc1cc(F)cc(CNc2cccc(-c3cc(NC4CCNCC4)ncc3Cl)n2)c1 169703669 NSNOXXOTNCQBOU-UHFFFAOYSA-N 429.902 4.851 0 1 IJAF CCOC(=O)C1=C(c2ccc(OC)cc2)N=C(C)[C@@H](C(=O)OCC)[C@H]1/C=C/c1ccccc1 169715071 BSNMFOUDXDQKIK-LQEPVTBTSA-N 447.531 4.953 0 1 IJAF COc1ccc2c(Cc3ccc(C)cc3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2 207344038 NVRAMVNRSCIZMI-UHFFFAOYSA-N 440.519 4.996 0 1 IJAF Cc1ccc(C)c(N2C(=O)Cc3c(n(C)c4ccccc34)[C@H]2C(=O)NC2CCCCC2)c1 299832771 VUHQUEHJQHKKBC-SANMLTNESA-N 429.564 4.874 0 1 IJAF CC(C)c1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@H](C)CN(C)C)cc1 299880865 MZYCLPUPCILOGK-FQQGMQMYSA-N 427.976 4.622 0 1 IJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c2c1 586891150 SVVLYCXTVBGBGW-DFBJGRDBSA-N 445.544 4.744 0 1 IJAF CC(=O)Nc1ccc(Cl)c(-c2nc3c(Br)cnc(Br)c3[nH]2)c1 587048916 CVNFVUIRKDACTH-UHFFFAOYSA-N 444.514 4.762 0 1 IJAF Cc1c(-c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)nnn1Cc1ccc(Cl)cc1 587073347 GQFZAQDRLXMNAB-UHFFFAOYSA-N 429.915 4.663 0 1 IJAF N[C@]1(c2nc3c(Br)ccc(Br)c3[nH]2)C[C@@H]1c1ccccc1F 587154087 CQXKRUBWCRGUMM-JDNHERCYSA-N 425.099 4.569 0 1 IJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(COc3ccc(F)cc3)[nH]c2c1 587169994 MAMCZTJFTCRZOJ-UHFFFAOYSA-N 431.876 4.735 0 1 IJAF CC(C)[C@H](c1nc2cccc(I)c2[nH]1)N(C)C(=O)OC(C)(C)C 587198018 RRNKBYHVCHPLBL-CQSZACIVSA-N 429.302 4.732 0 1 IJAF O=C(O)c1ccc(OC[C@]2(C3CC3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587345110 DVUSYIIWKWWZDR-JYFHCDHNSA-N 448.446 4.816 0 1 IJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(NC(C)=O)c(Br)c1)CC2=O 587457433 ZLYGKJAJEPISMO-NRFANRHFSA-N 432.314 4.946 0 1 IJAF CN(C)/C=C1\N(C(=O)OC(C)(C)C)CCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587513264 IZZWHOYZKMKPPL-RNEGFDSTSA-N 426.557 4.703 0 1 IJAF CC(=O)Nc1cccc(C(=O)C[C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587744189 QZBYTINWFHGSSJ-GTJPDFRWSA-N 433.321 4.569 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2cccnc2)(c2ccc3c(c2)CCO3)N1 587774008 KTAIDBYTICPRGL-PSLXWICFSA-N 439.328 4.744 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(C(=O)OC(C)(C)C)CC23CC3)N1 587777073 YYWCKFHVMGDFTK-ZSEKCTLFSA-N 439.369 4.739 0 1 IJAF CCCCNc1nc(C)c([C@]2(C)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)s1 962695969 DWRXRJBJQIMKBR-DNVCBOLYSA-N 445.482 4.684 0 1 IJAF CCC[C@]1(CCCCCC(=O)O)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963170152 HQBPTPJEUHUZRF-AUUYWEPGSA-N 435.870 4.988 0 1 IJAF C[C@H]1[C@H](/C=C/c2ccc(-c3cccc(F)c3)cn2)[C@H]2[C@@H](C)OC(=O)[C@]2(C(=O)O)CC1(F)F 1772632540 SKQOADKEDZRRTL-DEAIMIJBSA-N 445.437 4.825 0 1 IJAF COC(=O)C=C(c1ccccc1)c1c(O)c2c(c3c1OC(C)(C)C=C3)O[C@H](C)[C@@H](C)C2=O 1857640375 FFRFGVUMBUTAKM-HUUCEWRRSA-N 434.488 4.781 0 1 IJAF Fc1cccc(Cl)c1CCn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1 1857654051 QOOHLXDCOHAFJS-UHFFFAOYSA-N 436.800 4.784 0 1 IJAF COc1cc2c(cc1-c1cnn3ccc(-c4ccnc5[nH]ccc45)cc13)CN[C@@H](CF)C2 1857755511 OHMCEYCPFVOSNY-GOSISDBHSA-N 427.483 4.537 0 1 IJAF C[C@H](CC(=O)Nc1ccc2c(c1)c(=O)n(C)n2Cc1ccc(Cl)cc1)C(F)(F)F 61926604 DDFBIQVYNSMPSV-GFCCVEGCSA-N 425.838 4.569 0 3 IJAF CN(CCc1ccccc1)[C@H](CCc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2 72138214 OUEYLNMWCLQSIB-XMMPIXPASA-N 430.548 4.572 0 3 IJAF COc1ccc(-c2ccc3c(c2)COCC(=O)N3Cc2cc(F)cc(F)c2)cc1OC 205222531 SWSUEXIJSKPJPF-UHFFFAOYSA-N 425.431 4.712 0 3 IJAF O=C1c2ccccc2C(=O)c2c1ccc1nc3c(ccc4c(=O)c5ccccc5c(O)c43)[nH]c21 3873986 CQZYNFVNSMAZGW-UHFFFAOYSA-N 442.430 4.864 0 1 IJAF biogenic O=C1c2ccccc2N(Cc2ccccc2Cl)S(=O)(=O)N1Cc1ccccc1Cl 26851455 BZFQURJYCUCOIC-UHFFFAOYSA-N 447.343 4.901 0 1 IJAF N[C@H](CC1CCCCC1)[P@](=O)(O)C/C(=C/c1ccc(F)c(Br)c1)C(=O)O 27108946 DRSZIJXRLIGWES-QHIITQONSA-N 448.269 4.582 0 1 IJAF CCCCC[C@@](C)(O)/C=C/[C@H]1[C@H](SCCO)CC(=O)[C@@H]1CCCCCCC(=O)O 28008852 XZZRTVHVKDGNGL-ZDSFOFOMSA-N 428.635 4.598 0 1 IJAF COc1cc2c(c(OC)c1OC)-c1c(cc(OC(C)=O)c(OC)c1OC)C[C@H](C)[C@H](C)C2 34250437 FGNIQQLVZKIYIS-KGLIPLIRSA-N 444.524 4.693 0 1 IJAF biogenic COC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(NCCN2CCCCC2)n1C 40791356 BTLXOEGUDFBETG-UHFFFAOYSA-N 436.531 4.578 0 1 IJAF C[C@@H](CC(=O)OC[C@]1(CO)C/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)O1)CC(C)(C)C 40872784 CDPGONMMWRHESB-XHDPTINRSA-N 442.474 4.772 0 1 IJAF COc1ccc(CCNc2ncc(C(=O)N3CCC(C)CC3)c(-c3ccccc3)n2)cc1 82133534 IQORCAZURIICCN-UHFFFAOYSA-N 430.552 4.679 0 1 IJAF CSCC[C@H](Nc1nc(-c2ccccc2F)cs1)C(=O)NCc1ccc(F)cc1 82195338 KXWUDDGLVMGPOE-SFHVURJKSA-N 433.549 4.938 0 1 IJAF COc1ccc(C(=O)OCCCCC[C@H]2c3cc(OC)c(OC)cc3CCN2C)cc1 96923159 LYVYDJCKTDAESR-QFIPXVFZSA-N 427.541 4.659 0 1 IJAF O=C(Nc1ccc2ncnc(Sc3nnc(-c4cccnc4)o3)c2c1)NC1CCCCC1 103189365 DFQZOPSNJSRJMM-UHFFFAOYSA-N 447.524 4.680 0 1 IJAF C[C@@H](c1ccc(Br)cc1)N1CC[C@](CCC(N)=O)(c2ccc(F)cc2)OC1=O 114914868 KGSMAQDQDNLDJR-LHSJRXKWSA-N 449.320 4.653 0 1 IJAF COc1cc(-c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)ccn1 117685975 HLUPUMQWJOFHGU-UHFFFAOYSA-N 438.495 4.699 0 1 IJAF O=C(Nc1cc[nH]c(=O)c1)c1cc(C(F)(F)F)ccc1Oc1ccc(F)c(F)c1F 143221623 GFUFBVLEJPJQBR-UHFFFAOYSA-N 428.288 4.856 0 1 IJAF Clc1cccc(CN2CCN(c3nc4cccnc4nc3Nc3ccccc3)CC2)c1 144766106 AUDOCEFSDPEPOQ-UHFFFAOYSA-N 430.943 4.744 0 1 IJAF COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccc4[nH]ccc4c3)[C@@H]2C2CCCCC2)cc1 169694838 HRYFWJRZVDXNGZ-DHIUTWEWSA-N 430.504 4.540 0 1 IJAF CC1(C)[C@H]2c3c(cc(O)c([C@H]4CC(=O)c5c(O)cc(O)cc5O4)c3O)O[C@@]3(C)CC[C@@H]1[C@@H]23 238748403 YBZOKCWYLDZVIE-VCEQRADHSA-N 438.476 4.516 0 1 IJAF Brc1ccc(NCCc2nc3cccc(I)c3[nH]2)cc1 586995663 MHRWHLYELFLIEM-UHFFFAOYSA-N 442.098 4.585 0 1 IJAF Cn1cc(-c2ncc(-c3nc4c(Br)ccc(Br)c4[nH]3)s2)cn1 587021615 MROCWHFPDBXERA-UHFFFAOYSA-N 439.136 4.612 0 1 IJAF COC(=O)[C@]1(C)CCc2ccccc2[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587354802 VXTXAJQNJKQTDO-MSLLRLGPSA-N 446.474 4.911 0 1 IJAF CC(=O)OCc1csc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587379580 YWXPPFVEBRALSS-FYYLOGMGSA-N 426.465 4.930 0 1 IJAF CCOC(=O)/C=C\c1cc([C@]2(c3ccc(C)cc3)CC(=O)c3cc(C)cc(N)c3O2)cn1C 587391905 UPESBLKQZGYYGY-KDFWIBFYSA-N 444.531 4.709 0 1 IJAF COC(=O)N[C@@H](c1ccccc1)C(C)(C)[C@@]1(C(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587431219 ZWLTZHUWQGEJFB-BLFHIAQRSA-N 437.536 4.961 0 1 IJAF CCOC(=O)[C@@]1(c2ccc(Oc3ccccc3)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444277 YUUNUNRIOMAKBB-RLWLMLJZSA-N 430.456 4.694 0 1 IJAF Cc1ccc(S(=O)(=O)n2cccc2[C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587530328 BZISQYQCBCDHAS-RUZDIDTESA-N 435.545 4.793 0 1 IJAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(O)cc1Br 587542076 WMBRURSHUYIASN-RXVVDRJESA-N 443.249 4.572 0 1 IJAF COC[C@@]1(c2cccc(C(F)(F)F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587546422 JODXFJFYSKKMIV-UGKGYDQZSA-N 430.378 4.915 0 1 IJAF CCOC(=O)C[C@]1(C(Cl)(Cl)Cl)N[C@H](C)Cc2cc(Br)c(F)cc21 587677940 BCXCGGDPIUPCLQ-CLAHSXSESA-N 447.559 4.641 0 1 IJAF Cc1ccc([C@]2(CC(=O)C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)o1 587702105 DNEIEBYRMIHTCK-VVVCHXIZSA-N 434.227 4.789 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C(F)(F)F)(c2ccccc2)N1 587707835 XKEVSSCYDWXNDZ-ZMZPIMSZSA-N 430.239 4.888 0 1 IJAF CCOC(=O)[C@]1(F)CCCC[C@@]12c1ccc3c(c1CCN2C(=O)OC(C)(C)C)NCCC3 961777207 OCDYPYNEOPKQEG-JWQCQUIFSA-N 446.563 4.879 0 1 IJAF COc1cc2c(cc1OC)[C@](c1ccc(Cl)c(F)c1)(C1CC1)NCC21CCOCC1 963192973 QZCYPKYLJGIDKL-XMMPIXPASA-N 431.935 4.801 0 1 IJAF CC1=C[C@]2(NCCc3cccc(Cl)c32)C(C(=O)O)=NN1c1ccccc1C(F)(F)F 963391024 OSGSVHZNFGZUIN-HXUWFJFHSA-N 435.833 4.564 0 1 IJAF COc1ccccc1[C@@H]1C2=C(Oc3ccc(C[C@H](N)CO)cc31)c1ccccc1OC2(C)C 1857641369 AFKMAROYLSHHMV-BVZFJXPGSA-N 443.543 4.664 0 1 IJAF C/C(=C\C=C\[C@H](C)CC(=O)O)[C@H](O)[C@H](C)C(=O)O[C@H]1C[C@@H](C)[C@@H](O)c2ccc(C)c(C)c21 1857759530 WYFGMBZLOGTJQD-OBTZPVDESA-N 444.568 4.571 0 1 IJAF CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C[C@@]45OC[C@@]3(CC[C@]12C)[C@@H]4CC[C@@H](O)C5(C)C 2356485393 FGMDCYOFHYPQLK-ADBNILCDSA-N 430.629 4.960 0 1 IJAF C[C@H](CCC(=O)O)[C@@H]1CC[C@@]2(C)[C@@H]3C(=O)C[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@@H]3C(=O)C[C@]12C 263591902 DFWCSGAJNBBVMR-ABPODFKMSA-N 446.628 4.891 0 3 IJAF CCCCCCC1=NO[C@@H](c2ccccc2OCC)[C@H]1C(=O)NCCCN1CCCC1 4211899 YLJHOKMEPZYOSP-ZEQRLZLVSA-N 429.605 4.701 0 1 IJAF CC(C)CCCCN1C(=O)[C@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21 12358371 YLRMGWBHSGYWBP-QHCPKHFHSA-N 425.525 4.703 0 1 IJAF COC(=O)c1ccc(COc2ccc(Nc3ncnc4ccccc34)c(CN(C)C)c2)cc1 28703612 NRHSVPLKYUZKLA-UHFFFAOYSA-N 442.519 4.801 0 1 IJAF Cc1ccccc1N1CCN(C[C@H](C)Nc2nc(C(F)(F)F)nc3ccccc23)CC1 29127075 XXKVQRQWTNIHRQ-KRWDZBQOSA-N 429.490 4.580 0 1 IJAF CCN(CC)C(=O)CC1=C(C)/C(=C/c2ccc(S(C)(=O)=O)cc2)c2ccc(F)cc21 43068510 HCVZKEDYDBRKKG-BKUYFWCQSA-N 427.541 4.815 0 1 IJAF Cc1c(C(=O)NCCc2ccc(Cl)cc2)nn(-c2ccc(F)cc2F)c1-n1cccc1 45289031 ZJSFTROTILOCEP-UHFFFAOYSA-N 440.881 4.876 0 1 IJAF CCn1nc(C)c2c1CCN([C@@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1ccccc1C 58538196 RNPXKOGDSZSWJN-ZEQKJWHPSA-N 430.596 4.539 0 1 IJAF Fc1cnc(Nc2ccc(N3CCOCC3)cc2)cc1-c1ccn(CCc2ccccc2)n1 71331602 MGVQRBJGTRIHNV-UHFFFAOYSA-N 443.526 4.907 0 1 IJAF CC(=O)NCCNc1ncc(-c2nc(-c3ccccc3)c(C)o2)c(-c2cccc(C)c2)n1 82173854 PNHGEQBKFKQOLE-UHFFFAOYSA-N 427.508 4.630 0 1 IJAF CC(C)Cc1nc2c(NCc3cccc(Cl)c3)ncnc2n1CCN1CCCCC1 82181295 VOZOCSMOFGSMAE-UHFFFAOYSA-N 426.996 4.776 0 1 IJAF CNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12 84616743 JBKRHKORBCTVLD-UHFFFAOYSA-N 431.521 4.858 0 1 IJAF COc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccccc1-c1ccccc1 95585305 ZHQNMSODCATLPL-UHFFFAOYSA-N 439.518 4.807 0 1 IJAF COCCC(=O)C[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1 100636740 LHIGGIPBBSTVPJ-BGYRXZFFSA-N 429.630 4.611 0 1 IJAF Cc1ccc(N(C(=O)c2nnsc2C)[C@H](C(=O)NC(C)C)c2ccccc2C)cc1F 103222120 WRWHTLUAMXIEFU-NRFANRHFSA-N 440.544 4.515 0 1 IJAF Cc1ccc([C@@H](NCCNc2ccnc3cc(Cl)ccc23)c2nnnn2C(C)(C)C)cc1 103233849 OKFARBMRDHCVLP-JOCHJYFZSA-N 449.990 4.729 0 1 IJAF CSc1ccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)cc1 113390965 WZLHVOLGIMEYJC-UHFFFAOYSA-N 427.537 4.824 0 1 IJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCO2)C(=O)[C@H](C)CNCc1ccccc1 114099455 JSGXCKQZBFNOOT-GOSISDBHSA-N 430.976 4.522 0 1 IJAF O=C(/C=C/c1ccco1)N1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 166286157 GNWHURNCQDDMKU-BQYQJAHWSA-N 440.503 4.551 0 1 IJAF COc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)nc(-c3cccnc3)n2)cc1 169351920 UUYFUJGLGVGZIP-UHFFFAOYSA-N 429.476 4.907 0 1 IJAF Cc1cccc(NC(=O)Nc2ccc(Nc3ccc([N+](=O)[O-])c4[nH]cnc(=O)c34)cc2)c1 205015284 JMVATVRLJUITOM-UHFFFAOYSA-N 430.424 4.527 0 1 IJAF CC1=C[C@@H]2[C@H](CC[C@@]3(C)O[C@@H]3C[C@@H](O)[C@@H](C)C[C@@H](OC(=O)c3ccccc3)C1=O)C2(C)C 253684674 NSBCJLAQWOWSBG-JLZTZMBQSA-N 440.580 4.728 0 1 IJAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(OCc4ccccc4)ccc3[nH]2)cc1 586939741 SJSIISHLWQROHM-QGZVFWFLSA-N 435.549 4.886 0 1 IJAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(Cl)cccc4[nH]3)cc2)cc1 586943819 GGWWPLFYQOWVGA-UHFFFAOYSA-N 439.924 4.564 0 1 IJAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2ccc(OC(F)(F)F)cc2[nH]1 586985638 XAVYPEOIKXBJFE-INIZCTEOSA-N 442.235 4.644 0 1 IJAF COc1ccccc1NC(=O)[C@H](N=O)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586987147 ARGZYAYIGPBFDP-HSZRJFAPSA-N 439.427 4.607 0 1 IJAF CC(C)(C)OC(=O)N[C@@H](Cc1nc2cc3c(cc2[nH]1)OCCO3)c1cccc(Cl)c1 587072452 XGHMUEOILAAIIG-HNNXBMFYSA-N 429.904 4.796 0 1 IJAF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(F)c(Br)c2[nH]1 587113988 SWWMAJZNYZNLGT-QGZVFWFLSA-N 444.226 4.883 0 1 IJAF FC(F)(F)Oc1cc(Br)cc2nc(CCn3ccc(C(F)(F)F)n3)[nH]c12 587118934 SZHOWRZDWOHBAO-UHFFFAOYSA-N 443.145 4.682 0 1 IJAF CN(C)S(=O)(=O)c1ccc2nc(-c3sc(-c4ccccc4)nc3C(F)F)[nH]c2c1 587128924 UCGFUCJHJHGDPB-UHFFFAOYSA-N 434.493 4.541 0 1 IJAF CCCCNS(=O)(=O)c1ccc2nc(CN(Cc3ccccc3)c3ccccc3)[nH]c2c1 587195968 LFGAOCUZWPANAX-UHFFFAOYSA-N 448.592 4.848 0 1 IJAF Nc1cc(C(=O)O)cc(-c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)c1 587249581 OQAJHQJSOJTOEW-UHFFFAOYSA-N 438.281 4.852 0 1 IJAF CC(C)(C)OC(=O)N1CC([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1 587342527 FIEQDPQMAFZMFH-HYBUGGRVSA-N 427.472 4.516 0 1 IJAF COc1cc2c3c(c1)O[C@]1(C(=O)c4ccc(Br)cc4-c4ccccc41)[C@@H](C2)C3=O 587419914 UZWZVWZVVVMKDJ-CYFREDJKSA-N 447.284 4.964 0 1 IJAF COc1cc2c3c(c1)O[C@@](CSc1ccccc1C(=O)O)(c1ccccc1)[C@@H](C2)C3=O 587453963 VQDNJLQPDQBQLW-DFBJGRDBSA-N 432.497 4.829 0 1 IJAF CCCc1c(O)ccc2c1O[C@](CC(=O)C(=O)OCC)(c1ccc3ccccc3c1)CC2=O 587486730 ZOHCAXQMFCIYMY-HHHXNRCGSA-N 446.499 4.881 0 1 IJAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(Br)c1 587541760 VAIFMSSHLNOOGG-RXVVDRJESA-N 427.250 4.866 0 1 IJAF COc1sc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Br 587612073 IQFOYUGJNROHLX-YJBOKZPZSA-N 433.279 4.928 0 1 IJAF CCOc1ccc(O[C@H](C)C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1 587658104 GALFWPXGFOZCFC-MRXNPFEDSA-N 432.451 4.709 0 1 IJAF Cc1nn(C)c(C)c1[C@@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587760112 XHFFDXADTSECOP-MCMMXHMISA-N 428.349 4.765 0 1 IJAF COc1ccc(-c2n[nH]cc2[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587802544 MRRYWBZLYNJUSR-MQJDWESPSA-N 446.320 4.619 0 1 IJAF Oc1cc(-c2ccc(Br)cc2)c(O)n1NCc1ccccc1Br 587939449 DMGQOGZWNZVOMW-UHFFFAOYSA-N 438.119 4.835 0 1 IJAF COc1cc(N(CC2CC2)c2ccc3c4c(cccc24)CC3)cnc1C(=O)[C@@H]1C[C@H]1C(=O)O 914431312 FQHWQFIPEVBFKT-NHCUHLMSSA-N 442.515 4.794 0 1 IJAF COc1cc2c(cc1OC)[C@@](CC(=O)C(F)(F)F)(c1ccc(Cl)cc1)N(C)[C@H](C)C2 962637790 UAGVNQWVZQOBKU-LRTDBIEQSA-N 441.877 4.999 0 1 IJAF CC(=O)Oc1cccc([C@]2(c3ccc(C(C)C)cc3)NCCc3nc4ccccn4c32)c1 962981932 HWCJXECBWFENKF-MHZLTWQESA-N 425.532 4.821 0 1 IJAF COc1cccc2c3c(cnc12)CCN[C@@]3(c1cccc(C)c1C)[C@H]1CCC[C@H]1C(=O)O 963049918 WONJJIVXTPLRMH-SWGGMNADSA-N 430.548 4.750 0 1 IJAF CC1(C)CN[C@@](CCCC(=O)O)(c2ccccc2C(F)(F)F)c2cc3c(cc21)OCO3 963392189 YOCPZABYGLBYNP-QFIPXVFZSA-N 435.442 4.813 0 1 IJAF COc1ccc(OC(F)(F)F)cc1-c1cc(F)cc([C@@H](CC(=O)O)c2nnc(C)o2)c1 1772595630 GSUHPEHSJHRTEX-MRXNPFEDSA-N 440.349 4.698 0 1 IJAF Cc1cncc(C(=O)Nc2cccc(CN3CCC(C)(C(=O)NC4CCCCC4)CC3)c2)c1 1772599329 OYOLQIUEHULUFZ-UHFFFAOYSA-N 448.611 4.693 0 1 IJAF CC1(C)OC(=O)N([C@H]2CC[C@H](NC(=O)c3nc4ccccc4[nH]3)CC2)[C@H]1c1ccccc1 1772655919 VYIHMMIIZAHTTN-WFXMLNOXSA-N 432.524 4.576 0 1 IJAF CC(=O)NCCSC(=O)[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C 2356667643 YIDOPADQZHZRNX-DLKMDUKRSA-N 429.626 4.897 0 1 IJAF CCc1nc2c(OCCOc3ccccc3)cccn2c1N(C=O)Cc1ccc(OC)cc1 61903792 ZQDKTJIVPNFZER-UHFFFAOYSA-N 445.519 4.526 0 3 IJAF C(=C/c1ccccc1)\CN1CCN([C@@H](c2ccccc2)c2nnnn2C2CCCCC2)CC1 95599080 QOATVCOPJOWTEZ-ITMPFJHPSA-N 442.611 4.599 0 3 IJAF COCCNC[C@@]12CO[C@H](c3ccc(Cl)cc3)N1[C@@H](c1ccc(Cl)cc1)SC2 96018449 XTNSAICLMHMUJR-NJYVYQBISA-N 439.408 4.745 0 3 IJAF CCc1cc(OCCc2cccc(O)c2)cc(OS(=O)(=O)c2cc(C)ccc2OC)c1 27090352 LBMLBDPGMSLVFW-UHFFFAOYSA-N 442.533 4.661 0 1 IJAF O=C(N[C@@H]1CCN(c2ccnc(Nc3ccc(F)cc3)n2)C1)c1cc2ccccc2s1 45194896 NUKNWSXGJOHHFS-GOSISDBHSA-N 433.512 4.583 0 1 IJAF CCn1c(=O)n([C@H]2CCCN(c3ccnc(-c4ccc(Cl)s4)n3)C2)c2ccccc21 71318603 NGYLGKJFTFTOSD-HNNXBMFYSA-N 439.972 4.836 0 1 IJAF COc1ccc(-c2nc3c(NCc4ccccc4)ncnc3n2CC[C@@H]2CCCN2C)cc1 82178236 XVUOSPDJJYCDJJ-NRFANRHFSA-N 442.567 4.598 0 1 IJAF Cc1ccc(CC(=O)N[C@@H](C(=O)N2CCC(c3ccc(Cl)cc3)CC2)C(C)C)cc1 95572135 UVGVTEMLTWWUPN-XMMPIXPASA-N 426.988 4.738 0 1 IJAF O=C(Nc1ccccc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95873423 LRCSABNVZACIKY-OYUWMTPXSA-N 441.575 4.810 0 1 IJAF CCCC1([C@@H](O)c2cccc([C@H]3[C@H](O)CC(=O)[C@@H]3C/C=C\CCCC(=O)O)c2)CCC1 137008843 SCBQUKWWTNGHNE-GBLFTBINSA-N 428.569 4.925 0 1 IJAF NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2ccccc2)c1 299865563 NWCGMVZMWBRLEX-UHFFFAOYSA-N 440.478 4.851 0 1 IJAF O=C1c2ccoc2CC[C@@H]1Cc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 586909632 ZLDJGZZWDUNPKF-MRVPVSSYSA-N 429.192 4.805 0 1 IJAF CC(=O)N[C@@H](Cc1nc2ccc(C(F)(F)F)cc2[nH]1)c1ccc(Br)cc1 586986503 YFODYMZDRARIMR-HNNXBMFYSA-N 426.236 4.764 0 1 IJAF O=S(=O)(c1ccc2nc(-c3cc4ccc(Br)cn4c3)[nH]c2c1)C(F)(F)F 587007124 XXQUWKSFDYPWBA-UHFFFAOYSA-N 444.232 4.539 0 1 IJAF NC(=O)Nc1ccc(-c2nc3c(C(=O)Nc4ccc(C(F)(F)F)cc4)cccc3[nH]2)cc1 587243327 JQFNSMPTTYXOCB-UHFFFAOYSA-N 439.397 4.992 0 1 IJAF COc1cc2c3c(c1)O[C@@]1(c4ccccc4C(=O)c4ccc(Br)cc41)[C@@H](C2)C3=O 587416533 CKTYCNCIOICQTK-YADARESESA-N 447.284 4.693 0 1 IJAF 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Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)[C@H](C)c1c(C)[nH]c2ccccc12 1857754371 QTMDVRDGKBGTHN-OAHLLOKOSA-N 430.508 4.564 0 1 IJAF CS[C@@H]1CC(=O)CCCC(C)=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@]32C1=O 2356434460 SKBNNAZECLMWGM-UPUPJIGOSA-N 431.642 4.736 0 1 IJAF O=C1CN(C(=O)C2CCCC2)[C@@H](c2ccc(F)cc2)c2cc(Br)ccc2N1 2456283 VXQLWSUCIXQWKI-FQEVSTJZSA-N 431.305 4.649 0 1 IJAF Cc1csc2nc([C@H](C)NC(=O)C=C(c3cccs3)c3cccs3)oc(=O)c12 27519407 VRXLLJLYQUWRJL-LBPRGKRZSA-N 428.560 4.990 0 1 IJAF COc1ccc(/C=C/NC(=O)[C@@H](c2csc3ccc(Cl)cc23)P(=O)(O)O)cc1 28604316 ROERCQZZPQATNB-GFOMBABLSA-N 437.841 4.569 0 1 IJAF CN(C)C(=O)Cn1c(-c2cccnc2)c(C2CCCCC2)c2ccc(-c3noc(O)n3)cc21 28949685 FUABIMCQCNQVHV-UHFFFAOYSA-N 445.523 4.595 0 1 IJAF Cc1cc(C)cc(Cn2nc(-c3nc(CNC(=O)OC(C)(C)C)no3)c3ccccc32)c1 40394462 QLQDRHHBXCFYFD-UHFFFAOYSA-N 433.512 4.776 0 1 IJAF CNC(=O)c1cc(Oc2ccc3nc(Nc4ccccc4C(F)(F)F)[nH]c3c2)ccn1 40913732 DRPGFJBVBAHNNV-UHFFFAOYSA-N 427.386 4.872 0 1 IJAF Cc1ccc(CCOCCCCCNC[C@@H](O)c2cc(Cl)c(N)c(Cl)c2)cc1 45192063 FEISCFLIQVSWMI-OAQYLSRUSA-N 425.400 4.937 0 1 IJAF CN(C)[C@H]1CC[C@H]2[C@@H]3CCc4cc(OC[C@@H](O)CNC(C)(C)C)ccc4[C@H]3CC[C@@]21C 66263361 RSOVNZKHWXPMSD-FCJCMXMISA-N 428.661 4.601 0 1 IJAF COc1cccc(SC[C@@H](O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c1 95558680 VDFDTTRCUDMUDX-HNNXBMFYSA-N 442.408 4.998 0 1 IJAF CNC(=O)COc1c(C)cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc1C 103231085 MYIHEVSZRDPJEE-XMSQKQJNSA-N 425.594 4.909 0 1 IJAF CN(c1nc2ccc(Cl)cc2o1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1 118881452 ZBJHFPHDYGSQFQ-AWEZNQCLSA-N 427.863 4.653 0 1 IJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)/C=C/c1ccccc1)CC2 144168506 OKEBGKGUDWCHRO-XYOKQWHBSA-N 445.490 4.727 0 1 IJAF O=C(OC1CCCCC1)N1CCC(N(C(=O)c2ccc(-c3cnco3)cc2)C2CC2)CC1 223658967 GTISWISYKPMVTA-UHFFFAOYSA-N 437.540 4.880 0 1 IJAF COc1cc2c(cc1OC)[C@@H]1C[C@H](C[C@@H]3CCCCN31)OC(=O)/C=C/c1ccc(O)c-2c1 238763406 WCZWUYYJZVBKDZ-BCTDBEARSA-N 435.520 4.704 0 1 IJAF O[C@@]12[C@@H]3[C@H]4C[C@@H]5[C@@H]3[C@H]([C@@H]3[C@H]5[C@@H]4[C@H]31)N2CCCCCCNc1ccnc2cc(Cl)ccc12 299838583 QQJLDTXKJFWIEG-ZUILQGPLSA-N 435.999 4.621 0 1 IJAF COc1ccc2c(C)c(CCc3nc4cc(Br)c(F)cc4[nH]3)c(=O)oc2c1C 586918495 MOBOIGVUBXHGAH-UHFFFAOYSA-N 445.288 4.982 0 1 IJAF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3ccnc(Cl)c3[nH]2)c1C=O 586967903 IHNYNOKXCQEXNE-UHFFFAOYSA-N 432.336 4.923 0 1 IJAF CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@]1(C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587333289 CFGUJSNTSHSFGX-KAMWDBRHSA-N 439.483 4.801 0 1 IJAF CC(C)(C)OC(=O)NC[C@]1(C2CCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335602 KPKWYOVVCDIVLZ-SQJMNOBHSA-N 441.499 4.954 0 1 IJAF Cc1c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cnn1-c1ccccn1 587342339 NCUJJXIEEJOZPG-UKILVPOCSA-N 429.451 4.695 0 1 IJAF COc1cc2c3c(c1)O[C@]1(C(=O)N(Cc4ccc(Cl)cc4)c4ccccc41)[C@@H](C2)C3=O 587424183 XMQJDWZFFXDITG-DFBJGRDBSA-N 431.875 4.538 0 1 IJAF CCCc1c(O)ccc2c1O[C@H]([C@@H]1NC(=O)c3c(-c4ccccc4)csc3N1)CC2=O 587492494 AEFNCBFMLOHZTC-SIKLNZKXSA-N 434.517 4.589 0 1 IJAF C[C@]1(c2cc(Br)ncc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587571305 QFIPFNCNDRGVAQ-FXAWDEMLSA-N 430.229 4.566 0 1 IJAF O=C(O)c1cc([C@]2(Cc3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c[nH]1 587586747 DGWDWDVPWIPOAD-NVQXNPDNSA-N 441.439 4.518 0 1 IJAF CC(C)CCN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587592037 HDYOZPVKUNCQHN-NVQXNPDNSA-N 429.472 4.642 0 1 IJAF CCOC(=O)CCC(=O)c1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587593408 CPCZGQNRNUPEJX-JYFHCDHNSA-N 446.455 4.621 0 1 IJAF Cc1c([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)nnn1-c1ccc(Cl)cc1 587695167 IGKMRKVSXDGRDM-PRWKNARSSA-N 449.755 4.928 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Cl)ncnc2N2CCCCC2)N1 587708556 YXJAOYMUEUMUHT-DIFFPNOSSA-N 439.760 4.646 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](Cc2ccncn2)(c2ccc(F)cc2)N1 587735897 RHJRTBAZOBKSRV-ASSNKEHSSA-N 430.296 4.538 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3cncc(C(=O)O)c3)cc2)N1 587772731 GLJJKKMUXWPUBO-QKVFXAPYSA-N 441.300 4.972 0 1 IJAF Cc1ccc([C@]2(c3c[nH]c(C(=O)O)c3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587791289 LFIHYHAHTXZHPW-WHEQGISXSA-N 443.316 4.749 0 1 IJAF COc1ccc([C@@H](c2ccccc2)c2nc3cc(I)cnc3[nH]2)cc1 587938332 VAGJEYMQOIBKTH-GOSISDBHSA-N 441.272 4.751 0 1 IJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@H]2c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 963614944 ZWCVJSDGFXCAEV-VERVWZFWSA-N 427.884 4.939 0 1 IJAF C=CC(=O)Nc1cccc(Cl)c1Nc1ncc(OCc2cc(OC)cc(OC)c2)cn1 1772598961 TWTPRQANGWFYAF-UHFFFAOYSA-N 440.887 4.594 0 1 IJAF O=C(c1ccsc1)N1CCc2nc(=NCc3cccc(Oc4ccccc4)c3)[nH]cc2C1 1857589496 YUOVWXXKYPOKRX-UHFFFAOYSA-N 442.544 4.563 0 1 IJAF COC(=O)c1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CNC(=O)C4CCC4)C=C3C)[nH]c2c1 2356306200 GZTIEELHBVQAIF-HBMCJLEFSA-N 437.584 4.663 0 1 IJAF CCOc1ccc(Br)cc1-c1cc(Nc2ccc(C(C)=O)cc2)nc(N)n1 26380814 HPDOMZQXGYLEKW-UHFFFAOYSA-N 427.302 4.833 0 1 IJAF COc1cc2c(cc1OC)[C@](C)(CCCN1CCN(c3ccc(Cl)cc3)CC1)OCC2 27892764 ZMKBOQJVDYAYHE-VWLOTQADSA-N 445.003 4.748 0 1 IJAF CC(C)Cc1ccc(CN2CC[C@@H](NS(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 28959595 GQIBVADLCVTCPJ-LJQANCHMSA-N 441.424 4.745 0 1 IJAF C[C@]1(O)CC[C@@H]2[C@]34CCC[C@](C)(C(=O)OC3)[C@H]4CC[C@@]2(C)[C@@H]1Cc1cc(O)ccc1O 29134161 PRLHXGOJZIVTIS-RLECCPAVSA-N 428.569 4.567 0 1 IJAF CC[C@](O)(c1cn(Cc2ccc3c(-c4ccccc4)c(CO)sc3c2)nn1)C(F)(F)F 34986978 VHUHEHFTHOOWND-NRFANRHFSA-N 447.482 4.860 0 1 IJAF CC(C)Oc1ccc(-c2nc(-c3ccc4c(cnn4CCC(=O)O)c3)no2)cc1Cl 43200483 LQLSNUILWKRYFM-UHFFFAOYSA-N 426.860 4.669 0 1 IJAF Nc1nc2c(-c3[nH]c(Br)c(Cc4ccccc4)c3Br)nccc2[nH]1 45286906 KSFLWTASFFBCNA-UHFFFAOYSA-N 447.134 4.651 0 1 IJAF O=C1OC2(CCC(CNc3ccc(-c4ccccc4F)nn3)CC2)CN1c1ccccn1 64528344 BYWYZNWKQNNHKX-UHFFFAOYSA-N 433.487 4.675 0 1 IJAF COc1ccnc2c(-c3cnc4nc(N5CCC(N6CCCCC6)CC5)oc4c3)cccc12 73311259 CRGIVHAIVXZOCG-UHFFFAOYSA-N 443.551 4.901 0 1 IJAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3)CC2)CC1)c1cccs1 100830163 MBJIMEPOUWVXCI-PUZFROQSSA-N 432.033 4.902 0 1 IJAF CCOC(=O)c1sc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)nc1C 114605622 BMWXMWKWBXXHBX-UHFFFAOYSA-N 430.960 4.606 0 1 IJAF OC[C@@H](O)Cc1cn(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c2ccccc12 146722852 TUQVQNDKUMLTDB-SFHVURJKSA-N 428.410 4.732 0 1 IJAF CN(C)C(=O)c1cccc(CNC(=O)Cc2nc3ccc(-c4ccccc4)cc3s2)c1 200201159 VNRZOXHKJSIGMP-UHFFFAOYSA-N 429.545 4.524 0 1 IJAF COc1nc(NCCc2ccc(F)cc2)nc(-c2cc3cc(Br)ccc3[nH]2)n1 206745836 YCYLSWRUAPSCBA-UHFFFAOYSA-N 442.292 4.585 0 1 IJAF CC1(C)CCN(c2cccc(Nc3cc(-c4cccc(C(=O)O)c4)nn4ccnc34)n2)CC1 219800736 KOLZHRHCNWFURW-UHFFFAOYSA-N 442.523 4.860 0 1 IJAF CCCCN1C(=O)c2ccccc2NC(=O)[C@@H]1c1ccc(-c2c(C)noc2C)c(OC)c1 299821838 MOXMBAGEOURGND-QHCPKHFHSA-N 433.508 4.903 0 1 IJAF COc1cc(CNCCCCN2CCC(Cc3ccccc3)CC2)cc(OC)c1OC 299859795 YOORCNHQMNRHDQ-UHFFFAOYSA-N 426.601 4.537 0 1 IJAF CC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3cncc(-c4cncnc4)n3)c2)on1 473087003 JLNOEBUTLIKQRD-UHFFFAOYSA-N 431.456 4.655 0 1 IJAF Oc1cc(-c2ccc3c(c2)OCO3)cc(-c2nc3c(F)cnc(Br)c3[nH]2)c1 586915562 NVPPYEGYRNGHSL-UHFFFAOYSA-N 428.217 4.628 0 1 IJAF CSc1sc(-c2nc3cc4cn[nH]c4cc3[nH]2)c(Cl)c1S(=O)(=O)C(C)C 586919709 FELRIDNKVKLEHZ-UHFFFAOYSA-N 426.976 4.725 0 1 IJAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cc(C)ccc5[nH]4)[nH]c23)cc1 586953330 LWGMAXJGKIFPKQ-UHFFFAOYSA-N 432.505 4.829 0 1 IJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc([C@H](O)c3ccccc3Cl)[nH]c2c1 587058459 GPPJBXJFUZYDGC-LJQANCHMSA-N 448.331 4.752 0 1 IJAF FC(F)(F)c1cc2nc(-c3ccccc3)cc(-c3nc4nc(C(F)(F)F)ncc4[nH]3)n2n1 587120120 SCLQYXYEPIKQCT-UHFFFAOYSA-N 449.318 4.767 0 1 IJAF Cc1c(Br)cnc2[nH]c(-c3cc(Cl)cc(I)c3)nc12 587182283 GYYLDHGRMOMIST-UHFFFAOYSA-N 448.489 4.954 0 1 IJAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2cc(F)cc(F)c2[nH]1 587222607 ZGHOETAZAGXNGY-QGZVFWFLSA-N 445.466 4.931 0 1 IJAF Cc1ccc([C@@]2(CCn3cncn3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587336540 AAHYEOMODONJCJ-AOYPEHQESA-N 443.478 4.776 0 1 IJAF O=C(O)c1ccc(N2CCC3(CC2)Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)cc1 587342387 DUPUPVYMRXBOCU-HSZRJFAPSA-N 447.462 4.628 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1cc(Br)ccc1OCC(C)(C)O)CC2=O 587456950 CLMZERMOTBZAHT-FQEVSTJZSA-N 449.341 4.963 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(I)c(F)c1F)CC2=O 587469543 AJDINHZIFUMNQO-HNNXBMFYSA-N 444.215 4.934 0 1 IJAF CCc1cc(Br)cc2c1NC(=O)[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587496683 JNUYYZHTDJFBHH-QFIPXVFZSA-N 426.310 4.703 0 1 IJAF CC(C)(C)OC(=O)N[C@H]1CC[C@@H]([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587577186 JNFDRFAPRVWWGB-BORIIKKCSA-N 439.508 4.806 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(Cc3cccc(Br)c3C2)N1 587677997 BYDUSPDGNJQPHM-MLCYQJTMSA-N 425.139 4.879 0 1 IJAF CCOC(=O)C[C@@]1(c2ccc(Cl)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587699375 KJGIKOFWBBSLDG-ODXCJYRJSA-N 440.740 4.973 0 1 IJAF CCOC(=O)C(F)(F)[C@@H]1CCC[C@]2(C1)N[C@@H](C)Cc1ccc(F)c(Br)c12 587706430 PVXZOOYCIBEHDH-WHWRDJHUSA-N 434.296 4.706 0 1 IJAF COc1cccc([C@@]2(CC(=O)C(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587723737 XLUWCZIDDZCVIG-PRWKNARSSA-N 442.275 4.599 0 1 IJAF Cc1c([C@@]2(C(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)sc2ccccc12 587855803 WEFATBOPWRKDMQ-SBKAZYGRSA-N 434.330 4.974 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)CNC(=O)OCc1ccccc1 587858376 HABSOGDAZQUTEL-UHFFFAOYSA-N 448.306 4.822 0 1 IJAF COc1cc2c(cc1OC)[C@](C[C@@H]1CCC[C@H]1C(=O)O)(c1cccc(F)c1)N(C)[C@H](C)C2 962557586 AGJZQHNSCFVFQQ-IKLMUHQQSA-N 441.543 4.854 0 1 IJAF CCOC(=O)c1ccc([C@@]2(C(F)(F)F)c3cc(OC)c(OC)cc3C[C@H](C)N2C)cc1 962636867 NNPLGPBCIJXVTP-FPTDNZKUSA-N 437.458 4.563 0 1 IJAF Cc1cc(Br)c(F)c([C@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)c1 962669621 PYGBFTVALYLHCN-KNQAVFIVSA-N 443.316 4.633 0 1 IJAF CCOc1cc([C@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)ccc1OC(C)C 962671006 RPQWIHOCGVDVMB-JYFHCDHNSA-N 434.536 4.609 0 1 IJAF COc1cccc2c3c(cnc12)CCN[C@@]31c2ccccc2C(=O)c2cccc(Cl)c21 963039085 TTXOCCXNBYZPBI-SANMLTNESA-N 426.903 4.879 0 1 IJAF Cc1cccc([C@]2(c3ccc(CN4CCSCC4)cc3)NCCc3ccc(O)cc32)c1 963344159 ZQFPKWRERFYGDL-MHZLTWQESA-N 430.617 4.687 0 1 IJAF CN(C)C1=N[C@@H](c2ccc3cc(OCc4ccc(Cl)cc4Cl)ccc3c2)NC(=N)N1 1857758150 USBJKPOKRBAQTR-FQEVSTJZSA-N 442.350 4.769 0 1 IJAF O=C(NCc1ccccn1)c1ccc(OC2CCN(Cc3ccc(Cl)s3)CC2)cc1 59924883 DUZHYHYGCSPEGE-UHFFFAOYSA-N 441.984 4.770 0 3 IJAF CCCCNc1cccc2c1S(=O)(=O)N(CCCC)C[C@@H](COCc1ccccc1)O2 61931250 HBRHGTLOHYIJJE-NRFANRHFSA-N 446.613 4.667 0 3 IJAF Cc1ccc(NC(=O)CC(=O)N2N=C(N(C)c3ccccc3)C[C@@H]2c2ccccc2)cc1 1646059 GVSXYQREVKNCSJ-HSZRJFAPSA-N 426.520 4.747 0 1 IJAF COc1ccc(Cl)c(Nc2ncnc3cc(OC)cc(OC4CCN(C)CC4)c23)c1 14949397 UDMCXVWGJLMNDD-UHFFFAOYSA-N 428.920 4.517 0 1 IJAF COC(=O)[C@H](Cc1ccccc1)Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1 26274447 PCVLQLQJWTZORF-JOCHJYFZSA-N 444.531 4.917 0 1 IJAF COc1cccc(Nc2c(C(=O)O)cnc3ccc(S(=O)(=O)c4ccccc4)cc23)c1 40914439 YBDDKVSOLLBGRM-UHFFFAOYSA-N 434.473 4.518 0 1 IJAF Cc1ccc(-c2nc3c(NCc4ccccc4C)ncnc3n2CC[C@@H]2CCCN2C)o1 82180312 GJIYMBLFTNHILC-FQEVSTJZSA-N 430.556 4.800 0 1 IJAF O[C@H]1C[C@@H]2CCCC[C@H]2C[C@@H]1N1CCC(c2ccccc2I)CC1 84655053 ZORGJQSIYWHYSL-USNOLKROSA-N 439.381 4.800 0 1 IJAF Cc1cc(Cl)cc(C(=O)NC(C)C)c1NC(=O)[C@H]1CC(c2ccc(Cl)cc2)=NO1 84729061 UBWIBCQBJBTCIZ-GOSISDBHSA-N 434.323 4.572 0 1 IJAF COc1ccc(S(=O)(=O)n2ccc3ccnc(-c4ccc(C(F)(F)F)cc4)c32)cc1 96940440 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4.788 0 1 IJAF COc1ccc(C=O)cc1COc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OC 587401370 WIOOCOHPMSHHER-XMMPIXPASA-N 447.487 4.692 0 1 IJAF COc1cc2c3c(c1)O[C@@]1(CCN(C(=O)OC(C)(C)C)CC[C@H]1c1ccccc1)[C@@H](C2)C3=O 587434578 AXAGGGCTRDWOSC-NOMHHCBYSA-N 449.547 4.996 0 1 IJAF CCCc1c(O)ccc2c1O[C@](C(=O)OCC)(c1ccc(Br)cc1)CC2=O 587458096 PTNHRMNCDDEDJH-NRFANRHFSA-N 433.298 4.531 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1sc(=O)n(Cc3ccccc3)c1Cl)CC2=O 587494132 INFLWLAIIPHLNE-SFHVURJKSA-N 429.925 4.976 0 1 IJAF C[C@@]1(c2ccc(Br)cc2N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587539414 ILXBKLUENZILEW-NQIIRXRSSA-N 426.266 4.614 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccn2c(Br)cnc12 587542216 GBTLKFZBJCPZDM-YLJYHZDGSA-N 437.249 4.505 0 1 IJAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4Cc5nc6nc(O)nc(O)c6cc5C[C@]4(C)[C@H]3CC[C@]12C 587561965 MWCDHASKACIXPG-FHFJGTBFSA-N 435.568 4.599 0 1 IJAF Cc1nn(C(=O)OC(C)(C)C)c(C)c1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587754587 FDOYZXCUXGWDGQ-XTZNXHDOSA-N 438.341 4.808 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccn2-c2ccccc2C(=O)O)N1 587758384 XBIDAFVCBGQGGK-ODXCJYRJSA-N 429.289 4.701 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccn2-c2ccccc2C(=O)O)N1 587758387 XBIDAFVCBGQGGK-YUNKPMOVSA-N 429.289 4.701 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2N(C)C2CCN(C)CC2)N1 587771195 VZXPBJOMFMEJGB-IQMFZBJNSA-N 446.408 4.742 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H]3CC[C@H]2N(C(=O)OC(C)(C)C)C3)N1 587772928 XSLLKCRZQRVANX-QOOLHDSKSA-N 439.369 4.737 0 1 IJAF Cc1ccc(C(=O)C[C@]2(CCCO)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587826063 JRWMTCPASDWRNB-QRQCRPRQSA-N 434.349 4.672 0 1 IJAF CCS(=O)(=O)c1c(Cl)cccc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587847143 GDLCEYVIEIIBIR-BMLIUANNSA-N 446.769 4.659 0 1 IJAF COc1ccc2c(c1OC)[C@](C)(c1oc3c(OC)c(OC)ccc3c1C)N(C)[C@@H](C)C2 962619666 FGRMZNWBZOYNTH-HWRSSNJWSA-N 425.525 4.916 0 1 IJAF CCCCC[C@]1(CC(C)=O)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963151738 GRKRHPYQUHNFFE-SANMLTNESA-N 438.568 4.739 0 1 IJAF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2Cc3occ(C)c3[C@H](OC(=O)C(C)=CC)[C@]2(C)[C@@H]1C(=O)O 2356643115 HQNZQYINFXPQGF-POYRAUOYSA-N 444.524 4.690 0 1 IJAF CC(=O)N1c2ccccc2N=C(c2ccc(C(F)(F)F)cc2)[C@H]1C(=O)NC1CCCC1 103121323 MBGUHRJKQRNRIP-NRFANRHFSA-N 429.442 4.620 0 3 IJAF COc1cccc(CCNC(=O)c2c(-c3ccccc3F)noc2-c2ccoc2)c1OC 775274 TZVCTZAPUNWGDW-UHFFFAOYSA-N 436.439 4.730 0 1 IJAF CCOCCn1cc(C2CCN(Cc3ccc(OCC(=O)O)cc3)CC2)c2ccccc21 13586277 SKBJEXJAGCSGRL-UHFFFAOYSA-N 436.552 4.521 0 1 IJAF O=C(O)CCC/C=C1\C[C@@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)[C@@H]3Cc4ccc(Cl)cc4C3)[C@@H]2C1 26151434 QITJIXDMDDJSSE-RWALCNHGSA-N 430.972 4.560 0 1 IJAF Clc1ccc(N2N=C(CNN3CCOCC3)C[C@H]2c2ccc(Cl)s2)c(Cl)c1 28867003 SUENHMFHSNQETE-INIZCTEOSA-N 445.803 4.853 0 1 IJAF COC(=O)CNC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 40567675 RHXHNOLOJMIDPC-XCFZJUKMSA-N 445.644 4.896 0 1 IJAF CCc1c(Cc2c(F)cccc2Cl)nc(SCC(=O)c2ccc(OC)cc2)[nH]c1=O 40876861 SJOXWKCWPOILEA-UHFFFAOYSA-N 446.931 4.699 0 1 IJAF Cc1ccccc1-c1nnc(Cc2nn(Cc3cnc(Cl)s3)c(=O)c3ccccc23)o1 64447590 MSSBZQFGHPTMMA-UHFFFAOYSA-N 449.923 4.504 0 1 IJAF CC[C@@H](C)C(=O)O[C@H]1C=C(C(=O)O)[C@H](CCC2=CCOC2=O)[C@@]2(C)CCCC(C)(C)[C@H]12 85876129 LPMWOQSFSDZRAP-ULUOIHDKSA-N 432.557 4.681 0 1 IJAF CC(C)[C@@H](NC(=O)Cc1ccccc1F)C(=O)N1CCC(c2ccc(Cl)cc2)CC1 95575925 UXPZYDUDXSXQST-HSZRJFAPSA-N 430.951 4.569 0 1 IJAF O=C(O)c1cc2ccc(-n3c(S)nnc3-c3ccc(Br)cc3)cc2s1 96273188 AWHJTPGLKCTERK-UHFFFAOYSA-N 432.324 4.898 0 1 IJAF COC(=O)[C@@H](Cc1ccccc1)NC(=O)NC12C[C@H]3C[C@H](C1)CC(c1ccc(C)cc1)(C3)C2 101438163 DSTGIWSTVCFGBY-ADWYNKMHSA-N 446.591 4.669 0 1 IJAF Cc1ccc([C@H]2SCC(=O)N2NC(=O)[C@@H](C)Oc2cc(Cl)c(Cl)cc2Cl)o1 103191556 HSCXOZFRQIUQGN-VVVCHXIZSA-N 449.743 4.621 0 1 IJAF COC(=O)c1cccc(NS(=O)(=O)c2sc3ccc(Br)cc3c2C)c1 114593498 MQQSHLZIURYGTB-UHFFFAOYSA-N 440.340 4.560 0 1 IJAF CCNC(=O)COc1cccc([C@@H](C)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)c1 141826271 DJGYHTVQACKMJB-OAHLLOKOSA-N 447.564 4.750 0 1 IJAF CN(C)c1ccc(NC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)c(C#N)c1Cl 197662219 MKYVDQKMMMPREQ-UHFFFAOYSA-N 430.295 4.552 0 1 IJAF C[C@@H]1CN(C[C@H](O)COc2cccc(-c3ccc4ncn(C)c4c3)c2)Cc2ccccc21 219763780 XKDDGKUZFMGZBV-XXBNENTESA-N 427.548 4.599 0 1 IJAF NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3CCC[C@H](C(F)(F)F)C3)cc2n1 221600525 JNCRVEGRUNRPPF-INIZCTEOSA-N 431.433 4.914 0 1 IJAF C[C@H]1c2ccoc2C[C@H]2[C@H]1[C@@H](O)C[C@@]1(O)C(C)(C)[C@@H](OC(=O)c3ccccc3)CC[C@]21C 238755815 JENJAVUBNFGCEZ-LJEVBZCTSA-N 438.564 4.719 0 1 IJAF O=C(c1cc(F)c(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@]12c1ccc(Cl)cc1 299820995 JBRRXZLZNFIWHQ-HSZRJFAPSA-N 442.824 4.570 0 1 IJAF CC(C)(C)c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2n1 586957514 CIZNQFQXAVGBSY-DBVUQKKJSA-N 438.597 4.950 0 1 IJAF O=C(CSCc1nc2ccc(Br)nc2[nH]1)Nc1ccc(C(F)(F)F)cc1 587113835 MLSVFCVGWMJLQL-UHFFFAOYSA-N 445.264 4.611 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1cccc(OCc3c(C(=O)O)noc3C)c1)CC2=O 587480106 CEYKYZKXGBTGPO-OAQYLSRUSA-N 437.448 4.625 0 1 IJAF O=C1C[C@H](c2nc(Br)cnc2Br)Oc2c1ccc1c2CCCC1 587497121 KIUNVWPGQBJWQP-CYBMUJFWSA-N 438.119 4.587 0 1 IJAF COc1ccccc1-c1cc(C(F)(F)F)nc(-n2ncc3ccc(Cl)cc3c2=O)n1 587651266 GIAWVHYHWWSYDO-UHFFFAOYSA-N 432.789 4.524 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N1 587769420 NMTQLZKUHSGCHW-YMRXKLBXSA-N 443.357 4.536 0 1 IJAF C[C@H]1CCN(C(=O)OC(C)(C)C)CC[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587770244 RUKRWTXRONICBK-PXIJXODZSA-N 441.385 4.985 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@H]3CN(Cc4ccccc4)C[C@H]32)N1 587771290 FVTVPGJOQXTZOT-ZCJPYKDOSA-N 429.377 4.860 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2C2(C[C@@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)N1 587776622 XLBVCWGDHNQERZ-QEJZJMRPSA-N 439.369 4.880 0 1 IJAF COc1ccc2nc(OC)c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2c1 587777462 IASWYWNTEBYJHH-YBTHPKLGSA-N 431.305 4.777 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](C(=O)c2ccccc2)c2ncc[nH]2)N1 587791704 MNHYJLLBGJJFSC-QHLBDZCJSA-N 428.305 4.553 0 1 IJAF COc1ccc2c(c1OC)[C@](c1ccnc(C)c1)(c1c(OC)cccc1OC)N(C)[C@H](C)C2 962635862 UZGRKMIVHAOEPB-DNOBIOAJSA-N 448.563 4.593 0 1 IJAF COc1ccccc1[C@@H]1CC(=O)C[C@@]2(C1)c1cccc(F)c1CCN2[C@H]1CCSC1 962716806 WFUMHFGSCQJWAC-UZEJHQAJSA-N 425.569 4.930 0 1 IJAF Cc1ccc([C@@]2(c3cccc(C(F)(F)F)c3)NCCc3ccc(C(=O)N(C)C)cc32)nc1 962932477 PZNIUBRMGACKMP-DEOSSOPVSA-N 439.481 4.548 0 1 IJAF O=C(CCN1CCN(Cc2cccc(Cl)c2)CC1)Nc1nc(-c2ccccc2)cs1 1857600113 MIFMSSCNVFDPJD-UHFFFAOYSA-N 441.000 4.610 0 1 IJAF Cc1ccc(Cn2cccc2/C=C2\CC[C@@H]3[C@H]4CCCN5CCC[C@H](CN3C2=O)[C@@H]45)cc1 1857764453 AOHXTVRSFJWWQU-MBOSCDNPSA-N 429.608 4.723 0 1 IJAF O=S(=O)(NC1CC1)c1ccc(-c2ccsc2)c(Nc2nc3ccc(F)c(F)c3[nH]2)c1 1911571914 FAKXKVVWTFSTAN-UHFFFAOYSA-N 446.504 4.754 0 1 IJAF COc1cc(-c2cncc(-c3ccc(N4C[C@H](C)N[C@H](C)C4)cc3)c2C)cc(OC)c1OC 1911576837 RPZNNVBZIMEQNF-HDICACEKSA-N 447.579 4.936 0 1 IJAF CC(=O)O[C@H](C[C@]1(C)[C@H](C)CCC(=O)[C@@H]1C)C(C)=CCc1c(O)cc(C)c(C=O)c1O 2356653408 JBDGCQUQTRLHKA-CAKOGXLCSA-N 430.541 4.671 0 1 IJAF O=C(C1=C[C@@H](c2ccccc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCCCCCC1 13118624 YGVRVVBTSVYPJF-RSXGOPAZSA-N 435.564 4.902 0 3 IJAF CC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)c1cnco1)c1ccc(C(C)(C)C)cc1 95596140 MRJDBDRLINRLIW-NRFANRHFSA-N 434.540 4.670 0 3 IJAF CCCCCN1CC(=O)N2C[C@@H](c3ccc(CC)cc3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2127631 FXQZJMIAWYHQRM-RBISFHTESA-N 443.591 4.952 0 1 IJAF biogenic CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCc1ccc(F)cc1 4049562 ZJAJVBMXHAIRIS-NOZRDPDXSA-N 432.495 4.675 0 1 IJAF O=C([C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1)N1CCOCC1 4056082 YHZLEKPMDVNLQR-ILBGXUMGSA-N 446.934 4.958 0 1 IJAF CCCCc1ncc(/C=C2\C(O)=NC(=O)N2CCC(C)C)n1Cc1ccc(C(=O)O)cc1 13743405 XDEYLPDDRSQZQP-DEDYPNTBSA-N 438.528 4.751 0 1 IJAF CC(C)(C[C@](O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F)c1cccc2c1OCC2 34633699 DKFBPHVUBSXDJB-QHCPKHFHSA-N 431.454 4.598 0 1 IJAF C[C@@H]1C[C@H](O)C2=C3[C@@H](C[C@@H]4C(C)(C)[C@H](O)CC[C@@]24C)Oc2ccc(C(=O)O)cc2C[C@@]31C 38969288 MJJYRBWVKARFOM-FORJUWHVSA-N 440.580 4.599 0 1 IJAF CC(C)[C@H](CN1CC[C@](C)(c2cccc(O)c2)[C@H](C)C1)NC(=O)/C=C/c1ccc(O)cc1 58627708 LGWQLPKNPOCPDB-WRJLASFRSA-N 436.596 4.552 0 1 IJAF O=C(O)c1ccc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)cc1 82151482 HRSJBLDLFPWRTI-UHFFFAOYSA-N 443.425 4.908 0 1 IJAF O=S(=O)(Nc1nncs1)c1ccc(Oc2ccccc2-c2ccccc2)c(F)c1 95584560 OYTALBRIUOJTDF-UHFFFAOYSA-N 427.482 4.937 0 1 IJAF O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1)c1cc(Cl)ccc1O 96932407 VDXPOMCEKWAGSX-IBGZPJMESA-N 429.303 4.679 0 1 IJAF CC(C)(C)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccc(Cl)cc2)c1 169707092 OHOXJBGNBILMGX-MRXNPFEDSA-N 436.943 4.565 0 1 IJAF CCC[C@H]1OC(=O)[C@]2(S(=O)(=O)c3ccccc3)CC=CCCCCCCOCC[C@H]12 253671114 GODWUQFSMDOQGQ-AKFKNWHVSA-N 434.598 4.858 0 1 IJAF Cn1nc(C(=O)NCc2cccc3ccccc23)c2c1CCN(Cc1c[nH]c3ccccc13)C2 584905235 XJVZXIUKPNWOSD-UHFFFAOYSA-N 449.558 4.543 0 1 IJAF in-vitro CCOC(=O)Cc1c(-c2cccc(C=O)c2)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586990459 XZCLICBBWRPRQG-UHFFFAOYSA-N 437.451 4.737 0 1 IJAF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(Br)c(F)c2[nH]1 587112090 GUXHWZWYTZRKOO-QGZVFWFLSA-N 444.226 4.883 0 1 IJAF FC(F)(F)c1nn(CCc2nc3cc(Br)ncc3[nH]2)c(C2CC2)c1Cl 587116890 LVJOOUQKLBCJJW-UHFFFAOYSA-N 434.647 4.709 0 1 IJAF Cc1nc([C@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2ccnc(O)c2[nH]1 587117088 DLLIEZWACLSTPH-SECBINFHSA-N 448.474 4.992 0 1 IJAF Cc1nc([C@@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2cc(N)ncc2[nH]1 587119733 VNMZZKVLLONVRT-VIFPVBQESA-N 447.490 4.868 0 1 IJAF CC[C@H](Oc1ccccc1F)c1nc2c(I)cnc(Cl)c2[nH]1 587156595 XAAKAKOBUKECAU-JTQLQIEISA-N 431.636 4.885 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1csc(N(C(C)=O)c4c(C)cccc4C)n1)[C@@H](C2)C3=O 587453144 UXTVSPQNANWTRE-SBUREZEXSA-N 434.517 4.942 0 1 IJAF CNc1cccc2c1[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C2=O 587580172 RGCVEIOVBRJLON-CUBQBAPOSA-N 449.462 4.884 0 1 IJAF CC1(C)CN(c2cccc([C@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2)C1=O 587584630 ZPGWDRAQHAVBKM-LVXARBLLSA-N 429.472 4.642 0 1 IJAF COC(=O)C[C@]1(c2ccc(OC(C)C)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587591715 DPJKDCKRLBUGLS-JYFHCDHNSA-N 448.471 4.600 0 1 IJAF CC(C)(C)OC(=O)Nc1nc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cs1 587616029 YPTSLUZANNKELT-QFBILLFUSA-N 440.477 4.899 0 1 IJAF CCOc1ccc(-c2nn(C(=O)c3cccc(OC)c3)c(=O)c3ccccc23)cc1OCC 587671186 LBMUMENRMHNVHL-UHFFFAOYSA-N 444.487 4.558 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(Cc3ccc(Br)cc3C2)N1 587677698 BCDGUAJQHZDKEX-XTZNXHDOSA-N 425.139 4.879 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Cl)cccc2N2CCOCC2)N1 587694735 QLLFJQVQNIOBTC-ODXCJYRJSA-N 439.756 4.702 0 1 IJAF COCCOc1cccc(F)c1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587715979 CUTDEWBMWZQPIY-FKIZINRSSA-N 426.301 4.550 0 1 IJAF COc1ccc([C@@]2(CC(=O)C(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587720265 MCFLNMMRMFGIRS-BIBXISHDSA-N 442.275 4.599 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2F)(C2CCN(C)CC2)N1 587726275 HUSBBAYDSIBFOU-RCDICMHDSA-N 435.356 4.847 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCC(=O)NC(C)(C)C)cc2)N1 587758014 WFZIFZQKJYZSAU-YEJXKQKISA-N 449.364 4.505 0 1 IJAF C[C@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)N[C@H](C)Cc1ccc(F)c(Br)c12 587763352 YBHCFFICIVZUHS-UVARLRKDSA-N 427.358 4.737 0 1 IJAF Cc1sc([C@]2(CN)N[C@@H](C)Cc3cc(Br)c(F)cc32)nc1-c1ccccc1 587852043 JQMWIQLWUPCNNH-LAJNKCICSA-N 446.389 4.757 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccc(NC(=O)C(C)C)cc1 587861914 DRNGKFGMDXTDNM-UHFFFAOYSA-N 431.414 4.861 0 1 IJAF CN(c1ccc(-c2csc(-c3ccc(Br)cc3F)n2)cc1)S(C)(=O)=O 587923478 RGVMHERNCXFYJB-UHFFFAOYSA-N 441.347 4.775 0 1 IJAF Clc1ncc(I)c2[nH]c(-c3ccc(OC4CCC4)cc3)nc12 587951560 OTOXEPSPPBBISH-UHFFFAOYSA-N 425.657 4.814 0 1 IJAF CN1[C@@H](c2ccccc2)CC2(C[C@@H]1c1ccccc1)N[C@H](C(=O)O)Cc1cc(F)ccc12 962901930 LURBJGRPUSRTEG-ISJGIBHGSA-N 430.523 4.828 0 1 IJAF CCC[C@@]1(CC)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963797518 YXIVFXXTCLOEJG-SANMLTNESA-N 434.536 4.858 0 1 IJAF Cc1c(Cl)cccc1-c1nc([C@@H]2CCN2C(=O)c2cc(F)ccc2-c2ncccn2)no1 1772646601 FEOJJNUHYZTQSC-IBGZPJMESA-N 449.873 4.882 0 1 IJAF COc1ccc(-n2nnc(-c3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3)n2)cc1 1857644110 QOQJHDUMBJNRJU-UHFFFAOYSA-N 439.397 4.609 0 1 IJAF Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)C(C)(C)c1c(C)[nH]c2ccccc12 1857759641 DNKGWJBDHYGXCB-UHFFFAOYSA-N 444.535 4.738 0 1 IJAF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356441848 GRFJVVZMRWJVBX-MISPZSAMSA-N 446.672 4.755 0 1 IJAF COc1ccc(CCNC(=O)c2ccc3nc(CCc4ccccc4)oc3c2)cc1OC 8611666 BLBCJLMZGGPNNL-UHFFFAOYSA-N 430.504 4.603 0 1 IJAF COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1 13526185 OJZXUFDBDMQATJ-UHFFFAOYSA-N 443.591 4.694 0 1 IJAF COc1c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12 13553240 UBVYCNOXGQYSRQ-QGZVFWFLSA-N 439.353 4.615 0 1 IJAF O=c1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2ncn1N1CCCCC1 28568942 SQMGMTABGQYJDL-UHFFFAOYSA-N 440.334 4.678 0 1 IJAF O=C(c1ccc(OCc2ccccc2)cc1)N(CCc1ccccc1Cl)[C@H]1CCNC1 28823627 ZBUVTMMPDCTFFM-QHCPKHFHSA-N 434.967 4.966 0 1 IJAF CN(CCOc1ccc(-c2ccc(Cl)cc2)cc1C(=O)c1cccs1)CC(=O)O 28958285 RYOSBPSDNKVABZ-UHFFFAOYSA-N 429.925 4.695 0 1 IJAF NCCC[C@@]1(c2ccccc2)CC(c2cc(F)ccc2F)=NN1C(=O)N1CCCCC1 36184666 KDIDLHQVYZHJQM-DEOSSOPVSA-N 426.511 4.615 0 1 IJAF COc1ccc(C/C=C/c2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)cc1 36349277 FOWNATDGGRVFPX-QUUIIRRUSA-N 439.558 4.531 0 1 IJAF O[C@@H](CN1CCN(C/C=C/c2ccccc2)CC1)CN(c1ccccc1)c1ccccc1 40847548 GDXVAAPMNSBRSS-YMQVXYQWSA-N 427.592 4.517 0 1 IJAF CC1(C)Oc2ccc(C(=O)c3ccccc3)cc2[C@@H](n2oc3cc(Cl)ccc3c2=O)[C@@H]1O 40950192 KFIMSPQUMKCRGB-GGAORHGYSA-N 449.890 4.600 0 1 IJAF O=C(CO[C@H](c1ccccc1)c1c(Cl)cncc1Cl)N1CC[C@H](c2ccccn2)C1 45384461 NKVKGRYIZBXLPJ-GAJHUEQPSA-N 442.346 4.906 0 1 IJAF CN1CCC[C@H]1CCn1c(-c2ccccc2)nc2c(NCc3cccc(F)c3)ncnc21 82181425 OFRFKSDPJZOYCR-NRFANRHFSA-N 430.531 4.729 0 1 IJAF O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@@H](NC1CCCCC1)C2 95595379 HAVFEUQOBMGBRS-HCLVMJGWSA-N 435.534 4.856 0 1 IJAF O=C1N(c2ccccc2)c2ncnc(N3CCCCC3)c2[C@@H]2[C@@H](N3CCCC3)CCCCN12 103202514 FYCMFADOXAYJKF-GMAHTHKFSA-N 446.599 4.730 0 1 IJAF COc1cc([C@H]2c3ccc(O)cc3Oc3nc4c(c(N)c32)CCCC4)cc(OC)c1OC 103268659 RNFJBEHYBLYYQX-NRFANRHFSA-N 434.492 4.560 0 1 IJAF Oc1c2cnnc-2nc(SCc2cccc(F)c2)n1-c1ccc(Br)cc1 103970704 HGAZVVAAUKFPRE-UHFFFAOYSA-N 431.290 4.667 0 1 IJAF Cc1oc(C(=O)NS(=O)(=O)c2ccccc2)cc1CNc1ccc(-c2ccccc2)cc1 140509746 VLJJNADNXAIQND-UHFFFAOYSA-N 446.528 4.986 0 1 IJAF Cc1nn(-c2c(F)cccc2F)cc1CN1CCC2(CC1)OCCc1cc(F)sc12 169308840 GXZGKGSYYNKMCY-UHFFFAOYSA-N 433.499 4.724 0 1 IJAF O=C1N=C(CCc2ccc(O)cc2)[C@H](C(=O)CCc2ccc(O)cc2)[C@@H](c2ccccc2)N1 169729770 LGFMVQXINZLQTI-CLJLJLNGSA-N 442.515 4.754 0 1 IJAF CC(C)c1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)Cc1ccccc1Cl 198915629 YYHTYOFNHFJZSY-UHFFFAOYSA-N 435.958 4.541 0 1 IJAF CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2Cc2ccc(F)cc2F)C1 204895424 IYEALQIAFWUGMB-UHFFFAOYSA-N 435.396 4.800 0 1 IJAF C/C=C(/C)C(=O)O[C@H]1CC[C@@H]2Cc3occ(C)c3[C@@H](OC(=O)/C(C)=C\C)[C@]2(C)[C@H]1C(=O)O 238736990 HQNZQYINFXPQGF-NLGYFSAUSA-N 444.524 4.690 0 1 IJAF Fc1cc2[nH]c(/C=C/c3cc4c(cc3Br)OCO4)nc2cc1-n1cccn1 586997452 COXXYJDVLKUKIF-NSCUHMNNSA-N 427.233 4.549 0 1 IJAF Cc1nc2[nH]c(/C=C\c3cc4c(cc3Br)OCO4)nc2cc1Br 586999380 YZDYJWXERCAFEP-IHWYPQMZSA-N 437.091 4.690 0 1 IJAF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3nc(Cl)c[nH]c-3n2)cc1OC 587055482 DBWBNYMJIMLHMA-UHFFFAOYSA-N 444.278 4.548 0 1 IJAF CN(C)S(=O)(=O)c1ccc2nc(/C=C\c3ccc(SC(F)(F)F)cc3)[nH]c2c1 587122336 DETKVHPPHAJTAR-YHYXMXQVSA-N 427.473 4.596 0 1 IJAF O=S(=O)(Nc1ccc(F)cc1)c1ccsc1-c1nc2c(Cl)cnc(Cl)c2[nH]1 587167251 JJGBJPBBFALVQM-UHFFFAOYSA-N 443.312 4.933 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(CCN(Cc3ccccc3)C[C@@H]2F)[C@@H]1c1ccc(F)cc1 587331351 AZWSZARQHCUHGB-GSLIJJQTSA-N 435.470 4.873 0 1 IJAF COC(=O)[C@@H]1c2c(nc3c(oc4ccccc43)c2-c2cccc(OC)c2)CC[C@H]1C(=O)OC 587362265 IBMUMSRHOVICFQ-UTKZUKDTSA-N 445.471 4.649 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cnn(-c3ccccc3)c1)(c1cc(F)ccc1O)O2 587386886 XISQRSWFXYCZQE-VWLOTQADSA-N 429.451 4.517 0 1 IJAF CN(C)c1cc(Br)ccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587542987 ZQVOEEYUAUXJIK-UGKGYDQZSA-N 440.293 4.924 0 1 IJAF CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587577700 LHFUMEJMAKMTEK-YDIMBITNSA-N 425.481 4.560 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(=O)c(OCc2ccccc2)co1 587617040 OGGKXFFPWGASBH-ZEQKJWHPSA-N 442.423 4.627 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CCN(CCc3ccc(F)cc3)CC2)N1 587734436 NLSYQWIWXXPBTJ-HNNXBMFYSA-N 435.356 4.795 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1cccc(N)c12 587748316 WFWLIRSCDDQCDD-SFDCACGMSA-N 437.312 4.541 0 1 IJAF Cc1c(C(=O)O)oc2c1[C@@]1(CC(C)(C)C2)N[C@H](C)Cc2ccc(F)c(Br)c21 587827826 LKXRPXBMSUIXKM-LADRHHBVSA-N 436.321 4.938 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2C2(N1)c1ccc(O)cc1Oc1cc(O)ccc12 587840785 KEMOCNKLLWWXRB-NSHDSACASA-N 442.284 4.931 0 1 IJAF Cc1cc(=NC(=O)C2=NN(Cc3ccc(Cl)cc3Cl)[C@@H]3CCCCC[C@H]23)cc[nH]1 1772583834 NRMPJRPHMKUNSW-AZUAARDMSA-N 431.367 4.878 0 1 IJAF COc1ccc(-c2nc(S)nc3nc(Nc4ccc([S@](=N)(=O)O)cc4)sc23)cc1 1772616961 QKOUQXKAPRHCHQ-UHFFFAOYSA-N 445.551 4.673 0 1 IJAF CCCOc1c2c(cc3c1C(=CCC(C)C)C=C(C(=O)OCC)O3)O[C@H](C(C)(C)O)C2 2356359781 SOBGBCFVXHCSQK-NRFANRHFSA-N 430.541 4.819 0 1 IJAF CCCCCC=CCC=CC=CC=C[C@@H](SCC(=O)C(=O)O)[C@@H](O)CCCC(=O)O 2356445618 IBQMGZLNUJDKJY-PZJWPPBQSA-N 438.586 4.553 0 1 IJAF CCc1ccc([C@H]2C(C(=O)O)=C[C@@H](C(C)(C)C)N2S(=O)(=O)c2ccc(C)cc2)cc1 61947038 AOMHPJVWFCIJAM-VXKWHMMOSA-N 427.566 4.729 0 3 IJAF CCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc(Br)cc2)c1 26732728 CQEAWKDWQAFRIR-UHFFFAOYSA-N 440.359 4.761 0 1 IJAF O=c1c(CCN2CCc3oc4ccccc4c3C2)c(Cc2ccccc2)nc2ccccn12 27856272 WGLYZLZIIJTKAG-UHFFFAOYSA-N 435.527 4.632 0 1 IJAF COc1cc2onc(C3CCN(CCCc4noc5cc(F)ccc45)CC3)c2cc1OC 27862925 CHGICNPXAGSWDS-UHFFFAOYSA-N 439.487 4.938 0 1 IJAF O=C(Oc1ccccc1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 28004799 RDSCWKZKFRFXOU-XMMPIXPASA-N 433.939 4.740 0 1 IJAF COc1cc2c(cc1OCCN(C)C)Cc1c-2n[nH]c1-c1ccc(-c2ccc(O)cc2)cc1 28952628 OVZALYIVDHNWMK-UHFFFAOYSA-N 441.531 4.970 0 1 IJAF O=C(Nc1ccccc1-c1ccccc1)[C@@H]1CCCN1C(=O)CCc1nc2ccccc2[nH]1 29127649 DOWZNQOSUNYIHR-DEOSSOPVSA-N 438.531 4.792 0 1 IJAF CCC(C)(C)Cc1cnc(CCc2ccc(-c3ccccc3OCc3nnn[nH]3)cc2)[nH]1 43195797 BOVVZHBTPIUNQT-UHFFFAOYSA-N 430.556 4.933 0 1 IJAF CS(=O)(=O)Nc1cccc(-c2nccc3[nH]nc(-c4cccc(C(F)(F)F)c4)c23)c1 82079107 AJBKANNSMLYXLP-UHFFFAOYSA-N 432.427 4.682 0 1 IJAF C[C@H]1C[C@@H](C)CN(C(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2ccccc2)C1 82133309 JHZWKOCMJAKTDE-HDICACEKSA-N 444.535 4.603 0 1 IJAF COc1ccc([C@@H]2c3c(OC)cc(OC)cc3[C@@H](O)[C@H]2c2cc(OC)cc(OC)c2)cc1 95587490 QJCVYQDUKSVVPW-KYPHJKQUSA-N 436.504 4.692 0 1 IJAF C[C@@H](O)CSc1nnc([C@@H](C)Oc2ccc(Oc3ncc(Cl)cc3F)cc2)o1 103184924 YAVWUGSDSVCTPG-GHMZBOCLSA-N 425.869 4.662 0 1 IJAF CCOC(=O)[C@](C)(CC1CCOCC1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12 115656898 YQBJELZDUAJILG-HSZRJFAPSA-N 427.932 4.687 0 1 IJAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 118916811 QMQIQBOGXYYATH-AATLDRJHSA-N 430.629 4.685 0 1 IJAF Cc1nc(N[C@H](C)c2cccc(OC[C@H](O)CF)c2)cc(-c2ccc3ncsc3c2)n1 205846279 FDEVRSQKZTWWHG-RDTXWAMCSA-N 438.528 4.944 0 1 IJAF COCCOc1cccc2c(NCc3ccccc3)nc(-n3c(C)nc4ccccc43)nc12 208161620 CSPUENBRLJDGKR-UHFFFAOYSA-N 439.519 4.914 0 1 IJAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Cl)c(F)c(F)c2[nH]1 586935738 GHLZWQRZIAHABY-HNNXBMFYSA-N 434.295 4.824 0 1 IJAF COc1cc2nc(-c3ccc(S(=O)(=O)Nc4cccc(C)c4C)cc3)[nH]c2cc1OC 586946973 GWQMRHCSZATNCF-UHFFFAOYSA-N 437.521 4.665 0 1 IJAF Cc1c(F)ccc2nc([C@@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)[nH]c12 587141744 VYUXXVJOFBCGHR-QGZVFWFLSA-N 427.904 4.869 0 1 IJAF O=C(c1ccccc1)c1ccc2nc([C@@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c2c1 587149596 NOHBFPQYECCEFX-GOSISDBHSA-N 431.442 4.588 0 1 IJAF COC(=O)c1oc2c(c1C)[C@@]1(CCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587347998 CIQIINIIHACQQH-PXDATVDWSA-N 436.435 4.810 0 1 IJAF COc1cc2c(c(OC)c1OC)[C@]1(CCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601039 QAOMOJHKGAGDPS-LVXARBLLSA-N 448.471 4.611 0 1 IJAF CCOC(=O)C[C@@]1(c2ccc(Cl)s2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587614246 RLRJGNZSVUXOCA-UGKGYDQZSA-N 444.892 4.917 0 1 IJAF CCN(CC)c1ccc(-c2nn(-c3nc4ccccc4o3)c(=O)c3ccccc23)c(O)c1 587665551 SBXYKMSQIBGGND-UHFFFAOYSA-N 426.476 4.746 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCOc3cc(Br)ccc32)N1 587682900 MEGLPWFBLLGNTM-XTZNXHDOSA-N 441.138 4.911 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cn(Cc3ccc(Cl)cc3)nn2)N1 587693751 FHHILNOWQXZXNX-ODXCJYRJSA-N 449.755 4.679 0 1 IJAF CCCn1nc(C)cc1[C@]1(C(F)(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587710081 QLFJPEVZWCWSCC-DYZYQPBXSA-N 434.275 4.843 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)Cn1cc(Br)cn1 587856927 OSKJNLQVPRQHHQ-UHFFFAOYSA-N 444.116 4.555 0 1 IJAF COc1ccc(C(C)(C)[C@H](OC(=N)O)c2ccc3c(c2OC)C=CC(C)(C)O3)nc1OC 653765613 RPFLNHRROIISRJ-HXUWFJFHSA-N 442.512 4.820 0 1 IJAF COc1ccc([C@@]2(c3cccc(OC)c3)c3cc(OC)c(OC)cc3C[C@H](C)N2C)cc1 962627281 LEVHBWRCPDYEIP-XRHLQHRESA-N 433.548 4.889 0 1 IJAF CC[C@H]1Nc2ccccc2NC2=C1[C@]1(CC(C)(C)C2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963526913 PFKSNEUBVRCWEH-GBRYTNNRSA-N 447.579 4.885 0 1 IJAF CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(OC)c3)cc2NC(=N)C1 1772636180 XCNGMHDTWHIDKO-UHFFFAOYSA-N 434.540 4.772 0 1 IJAF CNC(=O)c1ccc(Sc2cccc(NC(=S)Nc3ccc(F)c(F)c3)c2)nc1 1857642262 XDBHENSIZVSLMI-UHFFFAOYSA-N 430.505 4.680 0 1 IJAF Fc1cccc(F)c1-c1cn2c(CN3CCOCC3)c(-c3ccc(Cl)cc3)nc2cn1 1857773252 WSTMZWSHSKEFPY-UHFFFAOYSA-N 440.881 4.827 0 1 IJAF CCCC=CC=CC[C@@H]1C[C@@H]2C=CC(C)=C[C@@H]3C=C[C@H](O)[C@H](O)[C@@H]3C(C)=CC=C[C@@H]2C(=O)N1 2356626308 SBSRDDBYEIPHHD-FOLZBUDKSA-N 449.635 4.953 0 1 IJAF CC(=CCCC1=C[C@H](O)OC1=O)CCC=C(C)CCC[C@H](C)C[C@@]1(O)C=C(C)C(=O)O1 2356793119 HBBOOIVUWYWXEF-SWHJIRTISA-N 432.557 4.629 0 1 IJAF CNC(=O)N(Cc1ccccc1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N(C)C)cc21 776710 VRYOMKSCXFKSBV-JOCHJYFZSA-N 435.568 4.757 0 1 IJAF Cc1nc2c(C(=O)NCc3cccs3)cnn2c(C)c1Cc1c(F)cccc1Cl 3041625 BRZIPQIEZGDJLL-UHFFFAOYSA-N 428.920 4.721 0 1 IJAF 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N[C@@H](Cc1cccc(Br)c1)c1nc2cc(Br)c(F)c(F)c2[nH]1 586985114 ZGNAHXZCEHCUIN-JTQLQIEISA-N 431.078 4.609 0 1 IJAF CCCCOc1cc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2cc1Br 587129482 ZYHYJPAJJZVFHG-UHFFFAOYSA-N 437.248 4.547 0 1 IJAF Cc1cc2nc([C@@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)[nH]c2cc1F 587141320 PBTIBEPDGYEMCX-GOSISDBHSA-N 427.904 4.869 0 1 IJAF Clc1ccc(I)cc1-c1nc2cncc(Br)c2[nH]1 587182169 AXBGZIKFYJMGAN-UHFFFAOYSA-N 434.462 4.645 0 1 IJAF CC(C)(C)OC(=O)NC1(c2nc3cc(Cl)cc(Br)c3[nH]2)CCC(=O)CC1 587235499 ONCSXZPYVZLPPZ-UHFFFAOYSA-N 442.741 4.842 0 1 IJAF COC(=O)[C@@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587329427 MHCHPBNASYZETL-REWPJTCUSA-N 426.827 4.612 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1ccc(OCCCOc4ccc(C=O)cc4)cc1)[C@@H](C2)C3=O 587444479 ZHNCRFWJGHLRDA-WNCULLNHSA-N 444.483 4.844 0 1 IJAF O=C1C[C@@H](c2c(Br)cccc2N2CCOCC2)Oc2c1ccc1c2CCCC1 587498409 GYZAOTPQVXKNQJ-NRFANRHFSA-N 442.353 4.871 0 1 IJAF CC(C)(C)OC(=O)NC[C@@H](CC1CCOCC1)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587511242 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CC(C)(C)OC(=O)N1CC2=C(C1=O)[C@@H](c1cccc(Cl)c1)c1cc3c(cc1N2)OCO3 40940376 HGMWEPHPYCBANA-IBGZPJMESA-N 440.883 4.658 0 1 IJAF CC(C)=CC[C@@H](Cc1c(O)cc(O)c2c1O[C@@H](c1c(O)cccc1O)CC2=O)C(C)(C)O 59775754 XSBKAPZUMVFRED-LHSJRXKWSA-N 442.508 4.501 0 1 IJAF biogenic CC(C)[C@@H]1Cn2c(c(NCCC(C)(C)C)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82206371 VZLFKRNQXWXGED-NRFANRHFSA-N 434.584 4.510 0 1 IJAF C[C@@H](C(=O)N1C[C@H]2[C@@H](CNc3nc(-c4ccccn4)cs3)[C@H]2C1)[C@@H](C)c1ccccc1 101637724 OUPJDRWMKZYPFB-YCXYWVQESA-N 432.593 4.761 0 1 IJAF O=C1CCCCCCCCCC[C@H](NS(=O)(=O)c2ccc(Cl)cc2)CCCN1 103215464 UGOVYXXHEOPXDF-IBGZPJMESA-N 429.026 4.798 0 1 IJAF Cc1ccc(-c2ccccc2C(=O)N2CC[C@H]3CN(c4cnc5ccccc5n4)[C@H]3C2)cc1 149731168 WBLFAGDVIJVAMF-LVXARBLLSA-N 434.543 4.956 0 1 IJAF C[C@@H]1CCCCCCCCC[C@H](OC(=O)CCC(=O)OC(C)(C)C)C(=O)C=CC(=O)O1 299807631 LPLAACNLNHQITO-QUCCMNQESA-N 438.561 4.602 0 1 IJAF COc1ccc(C(=O)c2ccn(-c3cc(OC)c(OC)c(OC)c3)c2)cc1OC(C)C 299835901 ZNMWDHGEDQRGGL-UHFFFAOYSA-N 425.481 4.530 0 1 IJAF Cc1cnc(Cl)c2[nH]c([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)nc12 586962792 ZLLVVDWWXHPKMZ-OIISXLGYSA-N 430.961 4.614 0 1 IJAF Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3ccc(OCCN(C)C)cc3[nH]2)c(F)c1 587145395 VNTNWGZIWJFVOR-UHFFFAOYSA-N 433.483 4.983 0 1 IJAF O=C(/C=C/c1nc2c(Br)ccc(Br)c2[nH]1)Nc1ccc(F)cc1 587167363 RMKLTSROEHQCCP-BQYQJAHWSA-N 439.082 4.879 0 1 IJAF CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335520 HKNUCNFFBBELDZ-REWANHELSA-N 439.483 4.658 0 1 IJAF COc1ccc(C2=C[C@@]3(CC(=O)c4cc(C)cc(N)c4O3)c3ccccc3O2)cc1OC 587408031 KOANWDKQPQHEPK-SANMLTNESA-N 429.472 4.889 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CCCC[C@H](N3C(=O)c4ccccc4C3=O)C1)CC2=O 587480951 WUZVZSQRJQIVEC-QMTYFTJSSA-N 433.504 4.678 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(Br)cc2c1OCC2 587538387 AIWIPPMQVHSEDR-AVRDEDQJSA-N 439.261 4.793 0 1 IJAF C[C@@]1(c2ccc(N)c(Br)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540177 LTYJEJLHOHWJIE-NQIIRXRSSA-N 426.266 4.614 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1cccnc1)c1ccc(F)cc1F 587569310 PWLMBZNSKHWWIB-WIOPSUGQSA-N 431.394 4.971 0 1 IJAF C[C@@]1(c2nc(Br)ccc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569537 QXARFLNCLIYQQQ-OXQOHEQNSA-N 430.229 4.566 0 1 IJAF Cn1cc(C(=O)c2ccccc2)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576491 JETTXRSGVQKXQF-BKMJKUGQSA-N 425.440 4.665 0 1 IJAF O=C(NC12CC3CC(CC(C3)C1)C2)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655883 GULXPVPWYXNGHS-UHFFFAOYSA-N 435.474 4.868 0 1 IJAF CCCOc1ccc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1OC 587659916 KDGJELNHNRFTDQ-UHFFFAOYSA-N 432.451 4.689 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(=O)c2cc(Cl)ccc2O)N1 587704767 VDCKNRIXJKYQMR-GIGQVBGESA-N 426.713 4.970 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(-c3ccc(F)cc3Cl)nn2)N1 587728990 GGRQGQXMMWGWSZ-NIVTXAMTSA-N 439.691 4.585 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(F)cc2)(c2cccnc2N)N1 587729906 DYBAAPZUHGOYDT-XUSGNXJCSA-N 430.296 4.531 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@@H](NC(=O)OC(C)(C)C)C2)N1 587741901 JADCRKRTVZJGKG-WVSMJXTDSA-N 427.358 4.785 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CC3(CCN(C(=O)OC(C)(C)C)C3)C2)N1 587777021 YNRRCZLAVWFFIG-ZJDGCUJOSA-N 439.369 4.739 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](Cc2ccc3ccccc3c2)(C(=O)O)N1 587826566 IHMNLWZCWJREKH-XMHCIUCPSA-N 428.301 4.798 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@@H](C)Oc1ccc2c(C)cc(=O)oc2c1 587870231 CCXYUYWNOQZADR-OAHLLOKOSA-N 436.439 4.610 0 1 IJAF CC[C@@]1(Cc2nc3ccc(I)cc3[nH]2)CC(=O)c2ccccc2C1 587962165 VLOQQIKYAXOYMY-FQEVSTJZSA-N 430.289 4.936 0 1 IJAF Cc1ccc([C@]2(c3cccc(C(F)(F)F)c3)NCCc3ccc(C(=O)N(C)C)cc32)nc1 962932480 PZNIUBRMGACKMP-XMMPIXPASA-N 439.481 4.548 0 1 IJAF O=C(O)[C@@]1(Cc2cc3ccccc3o2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962962325 UTKAHGCBURIQTB-QHCPKHFHSA-N 445.437 4.626 0 1 IJAF COc1ccccc1CC[C@]1(c2ccc(F)cc2)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963039712 ZSXOQGZEADFMII-UZTOHYMASA-N 430.523 4.764 0 1 IJAF COc1cc2c(cc1-c1cnn3ccc(-c4ccnc5[nH]ccc45)cc13)CN[C@H](CF)C2 1857755512 OHMCEYCPFVOSNY-SFHVURJKSA-N 427.483 4.537 0 1 IJAF O=C(CCc1ncc(-c2ccccc2)o1)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@H]21 2356647265 GLVLQZBZBWXKIK-TZKYFUQOSA-N 431.580 4.696 0 1 IJAF CC(=O)Nc1ccc(-c2ccnc3c2C[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)O3)cc1 61903811 VFSJJNSXOOZGNG-HXUWFJFHSA-N 441.409 4.668 0 3 IJAF Cc1cccc(N2CCN(C(=O)c3nc(C(F)(F)F)[nH]c3-c3ccccc3)CC2)c1C 72104780 FKRLYMBSCVMGAK-UHFFFAOYSA-N 428.458 4.675 0 3 IJAF CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1cnco1)c1ccc(C(C)(C)C)cc1 95596141 MRJDBDRLINRLIW-OAQYLSRUSA-N 434.540 4.670 0 3 IJAF COc1ccc(CC(=O)Nc2ccc(-c3noc(COc4cccc(C)c4)n3)cc2)cc1 2930898 NEQMCEPAKUVPAD-UHFFFAOYSA-N 429.476 4.814 0 1 IJAF C[C@@H](NCC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 13802600 XHZKWSOQRLGCRE-OAQYLSRUSA-N 442.611 4.744 0 1 IJAF CN1CCN(c2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)CC1 27206626 RLLNKRKFPKUNJC-LOSJGSFVSA-N 434.561 4.817 0 1 IJAF O=C(/C=C/c1ccc(C(F)(F)F)cc1Br)Nc1ccc2c(c1)OCCO2 28863858 PQKCYJJZDXIKPF-QHHAFSJGSA-N 428.204 4.891 0 1 IJAF Fc1ccc(Cn2c(NC3CCN(CCc4ccccc4)CC3)nc3cccnc32)cc1 29569390 ULQPSKBMYVKOKC-UHFFFAOYSA-N 429.543 4.738 0 1 IJAF Cc1ccc(C(=O)c2nc(C)c(C)n2C/C=C/c2cccc(OC(C)(C)C(=O)O)c2)cc1 71296475 OLURKACQOUCJMH-VQHVLOKHSA-N 432.520 4.995 0 1 IJAF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 72180650 LEGFPQJZUYCADA-SXYRFLAXSA-N 434.661 4.733 0 1 IJAF Cc1cc(Cl)cc(C(=O)NC(C)C)c1NC(=O)[C@@H]1CC(c2ccc(Cl)cc2)=NO1 84729057 UBWIBCQBJBTCIZ-SFHVURJKSA-N 434.323 4.572 0 1 IJAF CC(C)(O)c1cc(-c2nc(NCCc3ccc(F)cc3)nc(OCF)n2)ccc1Cl 103237167 SKEDRVPSLUBJPX-UHFFFAOYSA-N 434.874 4.519 0 1 IJAF CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2cnc3ccccc3n2)C2=C(O)CCCC2=N1 104035885 KXNIUKZQARCBLD-XMMPIXPASA-N 425.492 4.780 0 1 IJAF C[C@@](O)(C/C=C/[C@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1)CCCCF 116564198 OPFUKBLXQGGQLW-YQXWFOCWSA-N 429.579 4.756 0 1 IJAF O=C(O)Cc1cnc(C2=CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c(Cl)c1 141073771 QPSYEDNBKVXJEQ-UHFFFAOYSA-N 439.821 4.702 0 1 IJAF COc1cccc(OC)c1[C@H]1CCCC(=O)N1Cc1cnc(OC(F)F)c(Cl)c1 166904617 CKHQMMOXQOHIAU-CQSZACIVSA-N 426.847 4.607 0 1 IJAF O=C(NCCCCN1CCN(c2cccc3ccccc23)CC1)c1cc2ccccc2o1 473084245 RDRRNTYOUDJHNF-UHFFFAOYSA-N 427.548 4.918 0 1 IJAF COc1ccc(-c2nnc(-c3ccc4nc(C[C@H]5CCc6occc6C5=O)[nH]c4c3)o2)cc1 586909564 YOGWSNSUAVSHQD-OAHLLOKOSA-N 440.459 4.869 0 1 IJAF CC(C)S(=O)(=O)Nc1ccc(-c2nc3cc(Cl)c(OC(F)(F)F)cc3[nH]2)cc1 586947737 CVGMDFMQVITOGN-UHFFFAOYSA-N 433.839 4.932 0 1 IJAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4cc(C)cc(Br)c4[nH]3)CC2)cc1 586955167 LXGDGOXKBIQIKS-UHFFFAOYSA-N 448.386 4.511 0 1 IJAF COc1cc2nc(CCC[S@](=O)c3ccc(Br)cc3)[nH]c2cc1Cl 586958688 HETFBLBKRGLWMK-DEOSSOPVSA-N 427.751 4.728 0 1 IJAF COc1cc(Br)c([C@H](N)c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)cc1OC 586975363 NGDPRCFFVFYZNN-HNNXBMFYSA-N 448.214 4.549 0 1 IJAF Fc1cc(Br)c2[nH]c(CCn3ncc4cc(Br)ccc43)nc2c1 587002789 NXXCVHGSRPWJGY-UHFFFAOYSA-N 438.098 4.819 0 1 IJAF COc1cc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)ccc1OCCC(=O)O 587106240 JVEUPLFVHAPOCE-UHFFFAOYSA-N 425.440 4.975 0 1 IJAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2cc(Cl)c(F)cc2[nH]1 587108067 OWGJQJUTEOICAX-OAHLLOKOSA-N 447.841 4.900 0 1 IJAF Fc1cnc(Br)c2[nH]c(-c3cc(C(F)(F)F)ncc3Br)nc12 587116430 WKRPQHQHYKPNEV-UHFFFAOYSA-N 439.992 4.703 0 1 IJAF COC(=O)c1cc(Cl)c2[nH]c([C@H](c3ccccc3)N(C)C(=O)OC(C)(C)C)nc2c1 587192307 TVXVLFHPGRFTKW-SFHVURJKSA-N 429.904 4.959 0 1 IJAF COc1ccc2c(c1)CC[C@](N)(c1nc3cc(C(F)(F)F)c(Br)cc3[nH]1)C2 587246558 HGSQMONCPQKLAC-GOSISDBHSA-N 440.263 4.696 0 1 IJAF COc1nc(N2CCCC2)ccc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587347199 TYMUIQCXFXJAGT-OZXSUGGESA-N 448.494 4.809 0 1 IJAF CCOC(=O)C1=C[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc2O1 587360678 VXFBGEKGLJXZMB-BVAGGSTKSA-N 446.430 4.625 0 1 IJAF COc1cc2c3c(c1)O[C@@](Cc1ccccn1)(c1ccc(Br)cc1)[C@@H](C2)C3=O 587420453 WUTHSPYNJDWBLX-CVDCTZTESA-N 436.305 4.738 0 1 IJAF COc1cc2c3c(c1)O[C@]1(CCN(C(=O)OC(C)(C)C)[C@H](Cc4ccccc4)C1)[C@@H](C2)C3=O 587440001 XUAKRRSYCDFGBJ-NUANOYTQSA-N 449.547 4.824 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(C(=O)C(Cl)(Cl)Cl)n(C)c1)CC2=O 587459117 MYRKYWAAUWDKIV-MRXNPFEDSA-N 430.715 4.943 0 1 IJAF CCOC(=O)c1nocc1[C@@]1(c2ccc(OC)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587523134 GNQLKFMIODWLRO-SANMLTNESA-N 447.487 4.648 0 1 IJAF CC(C)(C)OC(=O)N1CCCC[C@@H]1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587583797 UZQXJUKXPFCNKJ-UMEGOILYSA-N 439.508 4.902 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@H]1CC[C@@H]2CN(Cc2ccccc2)C1 587771906 GQHVSWPUQLFDQT-ULUCGAEXSA-N 429.377 4.860 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(C2CCN(C(=O)OC(C)(C)C)CC2)N1 587772349 ZZTSGCILQWKFCT-ASSNKEHSSA-N 441.385 4.985 0 1 IJAF COc1cccc2cc([C@@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)c(=O)oc12 587840420 JAWQSWKVQZFWBW-MQJDWESPSA-N 432.289 4.501 0 1 IJAF CN(C)S(=O)(=O)c1ccc2nc(CCCCCCCCCCCCC(=O)O)[nH]c2c1 587957666 OSVQTUBUYHPJOR-UHFFFAOYSA-N 437.606 4.731 0 1 IJAF CC(=O)Oc1cccc([C@@]2(c3ccccc3)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962759528 BXDCMGGLXYDJLX-ISKFKSNPSA-N 439.433 4.550 0 1 IJAF CN1C(=O)C[C@@H]2CN[C@@H](c3cn(Cc4ccccc4)nc3-c3ccccc3)c3cccc1c32 963015916 BKCKLJSNMWCHAK-LYZGTLIUSA-N 434.543 4.741 0 1 IJAF Cc1ccc([C@@]2(c3c(N)sc4c3CCC4)NC[C@@H]3CC(=O)N(C)c4cccc2c43)c(C)c1 963030212 QBXMBTVSZFEJGJ-CBZJRKILSA-N 443.616 4.781 0 1 IJAF NC(=O)c1cc([C@@]2(c3cccc(Cl)c3Cl)c3c(F)cccc3C[C@@H]3CCCN32)c[nH]1 963096395 DNKXIJWJKKDCML-NPMXOYFQSA-N 444.337 4.872 0 1 IJAF O=C(C[C@@]1(c2ccccc2)c2ccc(F)cc2C[C@H]2CCCN21)Nc1ccc2c(c1)OCO2 963100644 KNXKEIDDHIENIX-AJTFRIOCSA-N 444.506 4.847 0 1 IJAF O=C(NCCc1ccccn1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772580878 OZDRZGKMUJLPDT-UHFFFAOYSA-N 438.409 4.808 0 1 IJAF COc1ccc(-c2coc(-c3cc(OC(F)(F)F)ccc3-n3cncn3)n2)cc1OC 1857534831 BALOOAJRLWUXJH-UHFFFAOYSA-N 432.358 4.505 0 1 IJAF CCc1cccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)c1Cl 1857570140 FUGWOZRGTJZGAQ-UHFFFAOYSA-N 442.003 4.768 0 1 IJAF CC1CCN(C2CCN(S(=O)(=O)c3ccc(-c4ccc(Cl)cc4)cc3)CC2)CC1 1857599354 HTVDTVBHNWDWIA-UHFFFAOYSA-N 433.017 4.892 0 1 IJAF O=C(CCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)c1ccc(OC(F)(F)F)cc1 1857636780 ULVWGWBETFXJPD-UHFFFAOYSA-N 446.391 4.999 0 1 IJAF C[C@@H](CC[C@H](C)C(C)(C)O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356792939 KCMLIOHNIZXHAZ-KNHVZKNOSA-N 448.688 4.691 0 1 IJAF CC(C)CCC[C@H](C)[C@@H]1CC[C@H]([C@@H]2C[C@H](O)[C@@H]3C[C@H](O)CC[C@]3(C)C2=O)[C@@]1(C)CCO 2356801383 QOHHZMJDNREPNL-LETKACCRSA-N 436.677 4.981 0 1 IJAF CC(C)[C@@H](C)C=C[C@](C)(O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@@H]1C[C@H]3O 2356830064 JDUNNTURBRKDMF-IITWDHJBSA-N 446.672 4.755 0 1 IJAF COc1ccc(-c2oc(=O)c3cc(OC)c(OC)cc3c2-c2ccc3c(c2)OCO3)cc1 61969009 WSCSHQCHSWLGSN-UHFFFAOYSA-N 432.428 4.882 0 3 IJAF O=C(NCc1ccccc1Br)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccsc1 767033 CQOJQGJWSHEHIU-ICSRJNTNSA-N 441.350 4.919 0 1 IJAF CCOc1cccc(-c2onc(-c3ccccc3Cl)c2C(=O)NCC(C)(C)CO)c1 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432.442 4.788 0 1 IJAF O=C(c1ccccc1-c1ccccc1)N1C[C@@H]2CN(c3nccc(-c4ccco4)n3)C[C@H]2C1 116824190 JPSVOQHWQVMWGG-NHCUHLMSSA-N 436.515 4.612 0 1 IJAF C[C@H]1COCCN1c1nc(N2CCCC[C@H]2C)nc2nc(-c3ccc(Cl)cc3)ccc12 138970561 OIAUSLOQJDYDEP-SJORKVTESA-N 437.975 4.949 0 1 IJAF CCN(CC)CCOc1ccc(-c2ncc(F)c(NCc3ccc(F)cc3F)n2)cc1 139803085 QWIZBXCRZIVLRC-UHFFFAOYSA-N 430.474 4.894 0 1 IJAF in-vivo Cc1sc(NC(=O)C2=C(C(=O)O)CCC2)c(-c2nc(C(F)(F)F)no2)c1C1CC1 147063611 JKQLCIPECSRXPD-UHFFFAOYSA-N 427.404 4.506 0 1 IJAF COc1ccc(CN2CCN([C@@H](c3ccccc3)[C@H](OC(C)=O)c3ccccc3)CC2)cc1 169330418 UECYZLMPPIRFMA-WUFINQPMSA-N 444.575 4.859 0 1 IJAF COCCN1CCC(c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC[C@H]4N=O)[nH]2)CC1 169686167 LKKMVUNOHJNJPK-JOCHJYFZSA-N 431.540 4.718 0 1 IJAF NCCC[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccccc3)n21 207220675 YCKUAKXRPAUDMQ-KRWDZBQOSA-N 429.442 4.744 0 1 IJAF Cc1ccc([C@H](C)[C@H](O)c2nc3c(Br)cnc(Br)c3[nH]2)cc1 586891062 SBRLVCHGUGITPI-XPTSAGLGSA-N 425.124 4.628 0 1 IJAF 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430.296 4.538 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@H]1CC[C@@H]2CN(C(=O)OC(C)(C)C)C1 587773203 JWMUEIGFNNKUOL-DNFSTRJWSA-N 439.369 4.595 0 1 IJAF CN(C)S(=O)(=O)c1ccc2nc(/C=C/c3ccc(OCc4ccccc4)cc3)[nH]c2c1 587784588 RZHXCENSUKTLCT-XNTDXEJSSA-N 433.533 4.563 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(C3CCCCC3)cc2)(C(O)O)N1 587828311 SFKFTCSXVNJIJF-LFVRLGFBSA-N 448.376 4.724 0 1 IJAF CCS(=O)(=O)c1ccc(Cl)cc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587848783 IUZHCVLDHZVRRY-MGNBDDOMSA-N 446.769 4.659 0 1 IJAF COc1ccc2c(c1OC)[C@](C1=C(c3ccccc3)NCC1)(C(F)(F)F)N(C)[C@@H](C)C2 962627253 LBZKCCVRHJDSQU-NPMXOYFQSA-N 432.486 4.742 0 1 IJAF C[C@@]1(c2cnc(Nc3ccc(F)cc3)s2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962704560 CXYHZWJBQXKNFR-OXQOHEQNSA-N 435.446 4.935 0 1 IJAF Cc1ccncc1[C@]1(c2ccc(F)cc2F)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962772309 VTSNIGQWCOWLLB-IRLDBZIGSA-N 432.392 4.606 0 1 IJAF COc1ccc2c(c1)[C@]1(CCO2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963832347 OOHRBHYQNRCFMM-MHZLTWQESA-N 426.516 4.927 0 1 IJAF 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100720034 QNODZGKKBDKGDM-XWRIVVANSA-N 433.333 4.721 0 1 IJAF Cc1cccc(C)c1Nc1ncc(-c2ccc(CN3CCN(C)CC3)s2)n2cncc12 138017441 KYMXWJVSDYFJOH-UHFFFAOYSA-N 432.597 4.566 0 1 IJAF CC(=O)O[C@@H]1OC=C2[C@@H](O)C[C@@H]3[C@](C)([C@H](O)C[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]34C)[C@H]21 166754720 QQNSKOWVVOAHHI-CNINWKRDSA-N 446.628 4.807 0 1 IJAF C[C@H](NC(=O)C(C)(F)F)c1ccc(O[C@@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1 169709517 YBUCBPHNTGCUBA-XJKSGUPXSA-N 443.416 4.591 0 1 IJAF COc1ccc2c(c1)[C@@]1(N=C2N)c2cc(Br)ccc2CC12CCC(OC)CC2 204984137 AVMCKOADYOYBPS-AWYJXPRZSA-N 441.369 4.552 0 1 IJAF CC(C)n1c(NC(=O)c2ccc3cc4n(c3c2)C(C)(C)CCNC4=O)nc2ccccc21 219415159 RWILYFWNXVPXSL-UHFFFAOYSA-N 429.524 4.693 0 1 IJAF COc1cc(NC(=O)c2csc(-c3c[nH]c4ccc(F)cc34)n2)cc(OC)c1OC 473247916 JMKRCQKMAIKYHX-UHFFFAOYSA-N 427.457 4.709 0 1 IJAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(Cl)c(Cl)cnc3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587239086 HPMQZCAEOWYPKX-NOPHNCEQSA-N 441.359 4.820 0 1 IJAF C[C@]1(c2ccc(Br)nc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587325810 ZIGQLFYHMUELOF-PZJWPPBQSA-N 428.257 4.963 0 1 IJAF CN(CCC[C@@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)N=O 587338367 PSACOTJXQLTWJJ-UPVQGACJSA-N 435.455 4.574 0 1 IJAF CN(C)CCn1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587575236 DXWIOMHWKWGUEW-JYFHCDHNSA-N 428.488 4.611 0 1 IJAF COc1ccc2cc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(OC)nc2c1 587585958 IZFFYNIFNIJISG-ZJSXRUAMSA-N 429.428 4.661 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc3c(cc2OC(F)F)OCO3)N1 587714072 GAYJEFBXUBHKCE-WNWIJWBNSA-N 430.220 4.542 0 1 IJAF CCOC(=O)[C@H](Cc1ccccc1)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587794781 GOGILWKOMRRZGV-GHNFSYLKSA-N 434.349 4.760 0 1 IJAF CCOC(=O)Cc1cccc(CC[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587798197 OHYCUVXFROEMMY-IFXJQAMLSA-N 434.349 4.902 0 1 IJAF COC(=O)CCC[C@]1(c2cccs2)N[C@H](C)Cc2ccc(F)c(Br)c21 587846454 HNTYKYXHLWRQTK-CWTRNNRKSA-N 426.351 4.771 0 1 IJAF Ic1cnc2[nH]c([C@H](Cc3ccccc3)c3ccccc3)nc2c1 587954856 BOIJKPAJRCEURK-QGZVFWFLSA-N 425.273 4.937 0 1 IJAF CC(=O)OC[C@]1(c2ccc(C)cc2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962645105 SAGOYWLHQWIGEF-IAPPQJPRSA-N 426.560 4.549 0 1 IJAF Cc1[nH]c2c(c1C(=O)O)[C@@]1(CC(C)(C)C2)c2cccc(F)c2CCN1[C@H]1CCSC1 962706996 MZCDELOPLUYBAJ-IZHWHUGBSA-N 428.573 4.740 0 1 IJAF CC(C)c1ccc([C@@]2(c3ncco3)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962719124 ZGKLVOJFOBFNMX-DENIHFKCSA-N 448.416 4.847 0 1 IJAF NCCNC[C@@H]1CN(c2nc3ccc(Cl)cc3s2)Cc2[nH]c3ccc(Cl)cc3c21 1857569710 PMFDDPZUNUSNQO-GFCCVEGCSA-N 446.407 4.737 0 1 IJAF Cc1nc2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)N(C)Cc3ccccc3)[C@H](O)[C@H]1[C@@H]2C 3840615 NOMQAXGPCJFDIX-MTDDRLTISA-N 426.626 4.799 0 1 IJAF biogenic COc1ccc(-n2c(=O)c(-c3cccs3)nc3cnc(Oc4ccccc4)nc32)cc1 4238345 WLQYOMBVJMDICA-UHFFFAOYSA-N 428.473 4.705 0 1 IJAF CN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc12 13607564 ZVQLQRWNPNZTMX-QGZVFWFLSA-N 437.487 4.624 0 1 IJAF CC(C)=C[C@H](O)c1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3 14610285 JLXVVGBAZGCWMJ-KRWDZBQOSA-N 436.460 4.761 0 1 IJAF biogenic CCCCCCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5 28523478 IWSGNBBJILPDPI-HLJLCZKJSA-N 444.575 4.743 0 1 IJAF CC(C)C[C@H](N)c1ccccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1 36285752 OBDHJUPYNWYVFY-XXBNENTESA-N 428.020 4.913 0 1 IJAF C[C@@H]1Cc2c(COc3ccccc3)nc3c(c2CO1)CN(CCOc1ccccc1)CC3 36384597 OUXJEQSSWZADJY-HXUWFJFHSA-N 430.548 4.559 0 1 IJAF CCn1c2ccccc2c2cc(CN3CCC4(CC3)c3ccccc3[C@H](O)[C@@H]4O)ccc21 73240832 ARCLLIFCIKHDHP-SVBPBHIXSA-N 426.560 4.756 0 1 IJAF COc1ccc(Oc2nc(NCc3ccccc3F)nc(N3C[C@@H](C)C[C@@H](C)C3)n2)cc1 82066031 IHXWALZKWWYJOW-CALCHBBNSA-N 437.519 4.906 0 1 IJAF CCCCN(CCCC)Cc1cn([C@H]2CCCC[C@H]2OC(=O)COc2ccccc2)nn1 82159847 IVMGEQGVQJWUQJ-BJKOFHAPSA-N 442.604 4.786 0 1 IJAF CCN(Cc1cccc(C)c1)C(=O)c1cnc(NCCCOC)nc1-c1ccccc1F 82159957 OXZHFEFATJBROG-UHFFFAOYSA-N 436.531 4.702 0 1 IJAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)c2cccc3ccccc23)N(C(=O)c2ccco2)C1 82198145 FXYPRKYJCDBHPM-GREBRCKQSA-N 434.536 4.710 0 1 IJAF O=C(O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1 95562291 LTOLUCFUWWZXSN-UHFFFAOYSA-N 447.520 4.923 0 1 IJAF CC(C)CCn1nc(C(=O)NCC2CCN(CCc3ccccc3)CC2)c2ccccc21 95566171 ZWZHCKNAQRDTIV-UHFFFAOYSA-N 432.612 4.767 0 1 IJAF O=C(O)c1nc2ccccc2n([C@@H]2C[C@@H]3CCC[C@H](C2)N3[C@H]2C[C@H]3CCC[C@H](C3)C2)c1=O 100617110 COTYYZPYDJKKIS-RCPZPFRWSA-N 435.568 4.622 0 1 IJAF CC1(C)CCN([C@@H]2[C@H]3CC4C[C@@H]2C[C@](O)(C4)C3)C(=O)c2cnn(-c3cccc(Cl)c3)c21 101668363 ZQGBMTCLZQHXNI-BHNOCKQHSA-N 439.987 4.589 0 1 IJAF C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 118916810 QMQIQBOGXYYATH-RIUVLOTJSA-N 430.629 4.685 0 1 IJAF COc1cc(NC(=O)/C=C/c2ccc(OCc3ccccc3)cc2O)cc(OC)c1OC 169312377 SHWUAAFOBGDVFT-ZRDIBKRKSA-N 435.476 4.649 0 1 IJAF Cc1ccc(S(=O)(=O)c2cnc3ccc(Cl)cc3c2N2CCOCC2)cc1Cl 201541309 BFXFIOSYBZOESF-UHFFFAOYSA-N 437.348 4.519 0 1 IJAF Cc1nc([C@H]2C[C@@H]2c2nc3ccccc3n2Cc2ccccc2)cc(-n2nc(C)nc2C)n1 205280950 WHRFJZSNZMNANE-SFTDATJTSA-N 435.535 4.652 0 1 IJAF COc1cc(C2CCOCC2)ccc1Nc1ncc2ccnc(NC[C@@]3(C)CCOC3)c2n1 223711944 SYUQFAPDKWUOGF-RUZDIDTESA-N 449.555 4.510 0 1 IJAF CCOc1ncc(-c2ccccc2)cc1C(=O)N1[C@H]2CC[C@H]1[C@H](COc1ccccn1)C2 226057583 XIWGGAJMCFWPOC-FUDKSRODSA-N 429.520 4.614 0 1 IJAF CCOC(=O)N[C@H]1CC[C@H](CCN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)CC1 261114975 IQAAMALQRNVNHH-XGAFWQRZSA-N 441.538 4.518 0 1 IJAF Cc1nc(-c2ccc(Cl)cc2)sc1-c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 587011782 KFYUWAZETIWWMO-UHFFFAOYSA-N 432.958 4.566 0 1 IJAF COCCN1C(=O)CC[C@H](c2nc3cc(OC)c(Cl)cc3[nH]2)[C@H]1c1ccccc1Cl 587061012 HIXBZEJAELQJOF-LHSJRXKWSA-N 448.350 4.972 0 1 IJAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cc5c(cc4[nH]3)NC(=O)CC5)cc2F)c1 587144130 QTFRYDNBTDHCQR-UHFFFAOYSA-N 431.423 4.628 0 1 IJAF Cc1cc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2cc1Cl 587169614 FBKQUJZVFRBEJP-HXUWFJFHSA-N 429.904 4.732 0 1 IJAF C[C@]1(c2cc(N3CCCC3)ccc2N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345985 QVWXHYVDFFXHQB-AZGAKELHSA-N 432.495 4.988 0 1 IJAF COC(=O)[C@@]12C[C@H]3C[C@@H](C1)[C@@]1(Oc4cc(O)ccc4C(=O)[C@H]1c1ccc(F)cc1)[C@H](C3)C2 587348988 IAJQCAKBLNXGQL-QBBLOXDLSA-N 436.479 4.628 0 1 IJAF CCN(CC)Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OC 587570994 KJERCCTXRKHMNM-BVAGGSTKSA-N 433.504 4.946 0 1 IJAF CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1C[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587596018 QQDVVLAWYWZAGW-RLEHGPGXSA-N 437.492 4.512 0 1 IJAF COc1cccc([C@@]2(C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)c1N 587707880 XSADDVDDUJJEOG-VVVCHXIZSA-N 433.243 4.519 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(I)c2)N1 587738725 QKXGEYMWSGMAGT-FVMDXXJSSA-N 446.101 4.816 0 1 IJAF CCOC(=O)CCC(=O)c1cccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587798975 QOQYWZWSRWTHQD-MCMMXHMISA-N 448.332 4.738 0 1 IJAF CCOC(=O)CCC(=O)c1cccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587799010 RAMFURGCROUBAS-DMZKTXOQSA-N 448.332 4.738 0 1 IJAF COC(=O)CCC[C@]1(c2cccs2)N[C@H](C)Cc2cc(Br)c(F)cc21 587848910 PUHJLUOXAGFXLB-BLVKFPJESA-N 426.351 4.771 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2sc(N)nc2-c2ccccc2)N1 587852642 MORKUCFHEMDCAR-PRWKNARSSA-N 432.362 5.092 0 1 IJAF CSc1ccc([C@@]2(c3cc(F)cc(F)c3)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962905401 PPRKZOUBWHRUQL-REWPJTCUSA-N 429.463 4.717 0 1 IJAF COc1ccc2c(c1)[C@@](C)(c1nc3c(O)cccc3n1C)N(Cc1ccc(F)cc1)CC2 963300317 CSWSNVNIZOBOTQ-SANMLTNESA-N 431.511 4.748 0 1 IJAF O=C(c1nn(C2COC2)c2cc(F)ccc12)N1CCC(c2ccccc2C(F)(F)F)CC1 1857576110 UVLMZVVTXHBKAC-UHFFFAOYSA-N 447.432 4.785 0 1 IJAF CNC[C@H](OC(=O)COc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1)C(C)C 1857646879 XYMYVQSWGWAJFJ-VWLOTQADSA-N 427.585 4.889 0 1 IJAF CCCCCC=CCC=CC=CC=C[C@@H](SCC(=O)C(=O)O)[C@H](O)CCCC(=O)O 2356445619 IBQMGZLNUJDKJY-TZIWHRDSSA-N 438.586 4.553 0 1 IJAF C[C@@H]1C[C@@H](Nc2ccc(Br)cc2)N(C(=O)c2ccc(Br)cc2)O1 1636387 MXMGZFYTHNNJMN-BZNIZROVSA-N 440.135 4.816 0 1 IJAF COc1ccc(N2CC=C(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCC1 3819075 YYXDIKIRKOJMRP-UHFFFAOYSA-N 447.362 4.907 0 1 IJAF O=C1C[C@@H](c2ccc(Cl)cc2)C2(C(=O)NC(=S)N=C2O)[C@H](c2ccc(Cl)cc2)C1 6041403 XQXNKCUGTQWTRM-IRXDYDNUSA-N 447.343 4.581 0 1 IJAF O=C(NCCc1ccccc1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)CS2 8591472 VHKMWKMRORGAPU-UHFFFAOYSA-N 436.964 4.951 0 1 IJAF aggregator CCc1c(C2CCCCC2)c2ccc(C(=O)O)cc2n1CC(=O)N1CCC(N(C)C)CC1 13646660 RFEGIRHSGJJTLY-UHFFFAOYSA-N 439.600 4.502 0 1 IJAF CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccccc3)[C@H]1N2Cc1ccccc1 13779938 YSZQKPILONCHJM-BDYUSTAISA-N 427.548 4.915 0 1 IJAF CC(C)OC(=O)[C@H]1[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@H]2CC[C@@H]1N2C 26734442 VQGZQBKAHKWBNQ-WZYRSQIMSA-N 429.507 4.874 0 1 IJAF CCNC(=O)c1ccc(C(Br)=C2C[C@@H]3CC[C@H](C2)N3Cc2ccoc2)cc1 28396180 ZBZQAORTBQOLGF-BGYRXZFFSA-N 429.358 4.962 0 1 IJAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@H]3[C@@H]1C5 28523504 PFCJBVJVJPUGBT-WJQBNGMASA-N 430.935 4.912 0 1 IJAF CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CCC3 38389732 USPFQIRXYBZUPX-CQSZACIVSA-N 449.931 4.780 0 1 IJAF O=C(C(=O)N1CCC(Cc2ccccc2)CC1)c1c[nH]c2ccc(Br)cc12 40393816 KURVJTXWSQMYNS-UHFFFAOYSA-N 425.326 4.594 0 1 IJAF CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 82080937 VXRMMPYBVJPJOR-QHCPKHFHSA-N 441.531 4.752 0 1 IJAF COc1ccc(CCNc2ncc(C(=O)NCc3ccccc3)c(-c3ccccc3)n2)cc1 82133632 ODAOHQJAQOGOJJ-UHFFFAOYSA-N 438.531 4.737 0 1 IJAF CN1CCC[C@@H]1CCn1c(-c2cccnc2)nc2c(NCc3cccc(Cl)c3)ncnc21 82181216 QWXAZIBCEWNURM-HXUWFJFHSA-N 447.974 4.638 0 1 IJAF CN1c2ccc(-c3cccc(F)c3)cc2[C@H]2[C@H](CCN2C(=O)c2cccc(F)c2)[C@H]1CO 95797532 IJMWHHQFDBJAKJ-NQHRYMMQSA-N 434.486 4.646 0 1 IJAF COc1ccc(-c2c(-c3ccccc3)oc3c(CC(=O)O)c(OC)ccc3c2=O)cc1OC 103263491 DBTNONSULWCEED-UHFFFAOYSA-N 446.455 4.780 0 1 IJAF Cc1c(O)ccc2c1C(=O)N(Cc1ccccc1-c1ccccc1)[C@@H]2C(=O)NC(C)(C)C 144312950 FZIZRJKMCCBMMF-DEOSSOPVSA-N 428.532 4.979 0 1 IJAF O=C(O)C1=Cc2ccccc2O[C@@]1(OCc1cc(-c2ccc(F)cc2)no1)C(F)(F)F 169309664 HWZKJKCWOUFXCY-HXUWFJFHSA-N 435.329 4.817 0 1 IJAF Cc1ccnc(NC(=S)N2C[C@H]3CN(c4ccc(Cl)cc4C(F)(F)F)C[C@@H]3C2)c1 198797105 JMIOQFSVVMHOQL-ZIAGYGMSSA-N 440.922 4.827 0 1 IJAF CN(Cc1ccc(F)cc1)C(=O)c1cn2c(-c3ccc(C(F)(F)F)cc3)cnc2cn1 220206737 IJIPUYWECLXUHJ-UHFFFAOYSA-N 428.389 4.826 0 1 IJAF COc1ccc(C(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@@H]4[C@H](C)C(=O)O[C@@H]4[C@H]2[C@@H]3C)cc1 261097598 FSLWIQWUZSYLBI-AAUNKCBOSA-N 440.565 4.658 0 1 IJAF COc1ccc2cc([C@H](C)c3nc4s/c(=C\C=C\c5ccccc5)c(=O)n4n3)ccc2c1 299869650 VABZOHMLTVVZBC-QPETZPLZSA-N 439.540 4.677 0 1 IJAF O=C1O/C(=C/c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)c2ccccc21 586906759 QCHLSYPHHYXCQG-NTUHNPAUSA-N 425.160 4.893 0 1 IJAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Cl)c(Cl)nc2[nH]1 586938181 OTILCTUTONNZDB-CYBMUJFWSA-N 433.748 4.594 0 1 IJAF Clc1c(Br)cnc2[nH]c(-c3ccnc4[nH]cc(Br)c34)nc12 587003732 NQVVHCFZUYDYBQ-UHFFFAOYSA-N 427.487 4.680 0 1 IJAF Fc1c(Br)cc2[nH]c(-c3cccn4c(Br)cnc34)nc2c1F 587006261 BXRHMIRCVDBHDP-UHFFFAOYSA-N 428.034 4.681 0 1 IJAF Fc1cc2c(c(Cc3nc4ccc(Br)c(C(F)(F)F)c4[nH]3)c1)OCOC2 587170516 BMYKJTQQFXXNLO-UHFFFAOYSA-N 431.183 4.941 0 1 IJAF COC(=O)c1cc(Cl)c2[nH]c([C@@H](c3ccccc3)N(C)C(=O)OC(C)(C)C)nc2c1 587192305 TVXVLFHPGRFTKW-GOSISDBHSA-N 429.904 4.959 0 1 IJAF C[C@@H](c1nc2ccc(C(=N)N)cc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199385 DMMOYFBFCWAHCG-HNNXBMFYSA-N 439.519 4.789 0 1 IJAF CC(C)(C)OC(=O)N1CCC[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587346699 SMPRHYOTNNJCQO-HYBUGGRVSA-N 427.472 4.660 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(Br)cc1)(c1ccsc1N)O2 587409627 ITRUANJDKRTTIV-FQEVSTJZSA-N 429.339 4.892 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1c(Br)cccc1N1CCCCC1)[C@@H](C2)C3=O 587411516 CXEYBOWTQMGWEG-NYHFZMIOSA-N 428.326 4.937 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(Br)ccc2c1OCO2 587539464 INWVTQLYPLWSKZ-UWJYYQICSA-N 441.233 4.586 0 1 IJAF Cc1cnc(NC(=O)C(C)(C)C)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587577397 KEFKYRDLCGYVNV-KNQAVFIVSA-N 432.476 4.783 0 1 IJAF O=C(c1cc(-c2ccc(F)cc2)on1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658901 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CCCCCC(=O)N1C[C@@H](O)[C@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccccc1 61923178 POBHJXZHGKNQPF-WXFUMESZSA-N 436.531 4.540 0 3 IJAF CC(C)(Oc1ccc(Cl)cc1)C(=O)N1C[C@H]2C(c3c(F)cccc3Cl)=NO[C@H]2C1 206057440 FFPPQKPHBUFQMZ-PBHICJAKSA-N 437.298 4.551 0 3 IJAF CCN(CC)CCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 4049117 KAZHCDVLIBSWTG-XNMGPUDCSA-N 441.575 4.903 0 1 IJAF Cc1nn(CCCC(=O)NCCc2ccc(Cl)cc2)c(=O)c2c1sc1ccccc12 8587811 XRUORBDFLYDBEV-UHFFFAOYSA-N 439.968 4.712 0 1 IJAF COc1cc([C@@H]2O[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H](C)[C@@H]2C)cc(OC)c1OC 13136658 ZPINJJOPURFFNV-HCIHMXRSSA-N 432.513 4.823 0 1 IJAF COc1c(Cl)cc(C(=CCCCCO)c2cc(Cl)c(OC)c(CO)c2)cc1CO 26935154 PXZHTCYJOQKMEH-UHFFFAOYSA-N 441.351 4.590 0 1 IJAF CN(C)c1ccc(CC(=O)NCCCCCCCNC23CC4CC(CC(C4)C2)C3)cc1 27642823 JNOJSFZWSCIRHI-UHFFFAOYSA-N 425.661 4.920 0 1 IJAF O=C(NC1CCN(C(=O)/C=C/c2cccnc2)CC1)[C@@H](c1ccccc1)C1CCCCC1 28818804 CENVSZJSDHGUKD-ODUIWNOOSA-N 431.580 4.566 0 1 IJAF CC(C)=CCc1c2c(c(O)c3c1OC[C@@H](c1cc(O)c(O)cc1O)C3=O)C=CC(C)(C)O2 34207820 OFTCZDCVWUFOIO-INIZCTEOSA-N 438.476 4.561 0 1 IJAF biogenic O=C1NC(c2cccs2)(c2cccs2)CN1C1CCN(Cc2cccc(F)c2)CC1 34802180 PZNWDUWKLZHRGR-UHFFFAOYSA-N 441.597 4.882 0 1 IJAF O=C(Nc1nccs1)[C@@H](CC1CCCC1)c1cccc(S(=O)(=O)C(F)(F)F)c1 49112188 DQBDIQOXFMMQTJ-HNNXBMFYSA-N 432.489 4.739 0 1 IJAF O=C1C(=O)N(Cc2ccc(-c3ccccc3)cc2)c2ccc(OCCN3CCCC3)cc21 64548521 MEDWFLVBZAYHGM-UHFFFAOYSA-N 426.516 4.558 0 1 IJAF O=C1Nc2cccc(Br)c2[C@@]12O[C@@H](COc1ccccc1)CC1=CCC[C@@H]12 66111933 ZPWDCEMCHPKMTR-HYFFOGBASA-N 426.310 4.801 0 1 IJAF O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cc(F)cc(F)c1 72127822 KLVSVEREGLLZRH-UHFFFAOYSA-N 442.915 4.580 0 1 IJAF CC(C)Oc1ccc([C@@H](NC2CCN(C(=O)c3ccccc3)CC2)c2cccnc2)cc1 72186140 FYRONYVIFUYEEN-AREMUKBSSA-N 429.564 4.853 0 1 IJAF Clc1ccc(CNc2ncnc3c2nc(-c2ccoc2)n3CCc2ccccn2)cc1 82184897 GCUSUESFMQXCRZ-UHFFFAOYSA-N 430.899 4.990 0 1 IJAF Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1Oc1ccc(F)c(Cl)c1 84604877 ZORVXMXEAAELIE-UHFFFAOYSA-N 441.938 4.861 0 1 IJAF CCc1cccc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)c1 84620094 REEVNDMVOWQIPI-QFIPXVFZSA-N 429.568 4.624 0 1 IJAF COc1ccc([C@@H]2CC(c3c(O)[nH]c4ccccc4c3=O)=NN2c2ccccc2)cc1OC 96938793 KORDFPJIIZIIPU-NRFANRHFSA-N 441.487 4.607 0 1 IJAF Cc1cccc2c1CC[C@]1(CCc3ccc(-c4cccc(C#N)c4)cc3[C@@]13N=C(N)N(C)O3)C2 146794449 VUJFGKUKYCVRTC-WDYNHAJCSA-N 448.570 5.000 0 1 IJAF CCN1C(=O)S/C(=C/c2ccc(Nc3cnc4[nH]cc(C(=O)C(C)(C)C)c4n3)cc2)C1=O 148962891 WWWYKSFVWVMVJA-MHWRWJLKSA-N 449.536 4.987 0 1 IJAF CC(C)(C)c1[nH]nc2c1[C@@H](c1cccc[n+]1[O-])N(c1ccc(-c3cccs3)cc1)C2=O 169696899 ZTFNFNRVSHTOCP-OAQYLSRUSA-N 430.533 4.819 0 1 IJAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3cccc(OCc4ccccn4)c3)oc2c1 204160987 RVVJKIBRRVJUEA-INIZCTEOSA-N 426.476 4.719 0 1 IJAF CCN(C(=O)c1cc(F)ccc1-c1ncccn1)[C@@H](C)Cc1noc(-c2ccc(F)cc2)n1 210452650 SVSUWORSBYUYII-HNNXBMFYSA-N 449.461 4.565 0 1 IJAF COC(=O)[C@H](C[C@]1(C)C[C@H]2CC[C@H]1C[C@H]2C(C)(C)CCNC(=O)CCC(C)C)C(=O)O 253668129 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1 IJAF COc1cc(F)c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1OC 587333311 NDSAHBTVOYOLFG-UPVQGACJSA-N 426.415 4.962 0 1 IJAF COc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1OC(C)=O 587351824 NISIHQZSSZEZCJ-ILBGXUMGSA-N 436.435 4.740 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(-c3noc(CN4CCCC4)n3)cc1)CC2=O 587473764 CBXYZJLGYFYGBM-QFIPXVFZSA-N 433.508 4.697 0 1 IJAF N=c1[nH]c2ccc([C@@]3(c4ccccc4)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2[nH]1 587586104 BCXXZMUTEQRYNH-YIXXDRMTSA-N 449.466 4.586 0 1 IJAF CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1C[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587588453 QQDVVLAWYWZAGW-ULTPTUEQSA-N 437.492 4.512 0 1 IJAF CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1[C@@]1(CC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587590471 YRQYPVQROKMKTO-NFPANJHRSA-N 437.492 4.655 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccccc1)[C@H]1N[C@@H]1c1ccccc1 587596663 QUYXCOQOSCWWBS-JZTSUELASA-N 435.479 4.962 0 1 IJAF COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Br 587681855 YDDWBTUQNHESDB-XYZCENFISA-N 429.127 4.983 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(OCc3nccn3C)cc2)N1 587754691 MDCDTGRGIYWIRX-FPTDNZKUSA-N 444.348 4.698 0 1 IJAF CCc1ccccc1[C@@]1([C@@H]2CCC[C@H]2C(=O)O)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962559070 BIEFXPDMVJDBHP-RJWHIUMWSA-N 437.580 4.887 0 1 IJAF Cc1ccc([C@]2(c3ccccn3)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)cc1C 962665002 LADFSNOXMAGEHT-WUFINQPMSA-N 437.543 4.637 0 1 IJAF COc1cccc2c1[C@]1(C(=O)[C@H](c3ccccc3)O2)c2c(F)cccc2C[C@H]2CCCN21 963092849 AOVAJLNJLFQYEE-KAZGAHJFSA-N 429.491 4.801 0 1 IJAF CC(C)(C)OC(=O)Nc1ccc2c(c1)[C@H](NC(=O)Nc1cccc(CN)c1)CC(C)(C)O2 1772586127 MVDZFNWIUZVCHC-LJQANCHMSA-N 440.544 4.916 0 1 IJAF COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)C=CC(C)(C)O3)C2CCC2)cc1OC 1772657515 QQLNMNSBGXCSBH-UHFFFAOYSA-N 443.565 4.631 0 1 IJAF CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C[C@H](C)N[C@H]2C 1857587724 CJUAZYWETNULHS-KBPBESRZSA-N 428.627 4.947 0 1 IJAF CC(=O)C[C@H]1OCc2cc(O)c3c(c21)O[C@]1(C3)[C@H](C)CC[C@H]2C(C)(C)[C@H](O)CC[C@@]21C 1857645346 ONDQSZKGEZTPGB-KQTMFEHMSA-N 428.569 4.850 0 1 IJAF O=C(CCc1ccc(OCc2ccccc2)cc1)NC[C@H]1CCN(CCc2ccccc2)C1 1911582625 VELYAPGMEMJBQO-HHHXNRCGSA-N 442.603 4.879 0 1 IJAF COc1ccc(Oc2ncc3nc(-c4ccccc4)c(=O)n(Cc4cccs4)c3n2)cc1 4238251 AEPAXENJNXMEQN-UHFFFAOYSA-N 442.500 4.764 0 1 IJAF CC(C)(C[C@@](O)(Cc1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1 28525196 OZBSREXZWADXQE-MHZLTWQESA-N 429.516 4.637 0 1 IJAF O=C(NCCCN1CCN2c3ccccc3CC[C@@H]2C1)c1ccc(-c2ccccc2)cc1 36093097 BBOSHAAVWWFNEP-AREMUKBSSA-N 425.576 4.611 0 1 IJAF O=C(Nc1ccc2c(c1)CCN2[C@H]1CCN(Cc2ccc(F)cc2Cl)C1)c1ccco1 45227319 SZEGSVOIZFSBJT-FQEVSTJZSA-N 439.918 4.961 0 1 IJAF CCN(CC)CC(=O)Nc1ccc(C(=O)c2ccc(CN(C)Cc3ccccc3)cc2)cc1 71329735 LJAFQNCTOAFIMB-UHFFFAOYSA-N 443.591 4.830 0 1 IJAF COc1cc2nc(NCCCCc3ccccc3)nc(NC[C@@H]3CCCO3)c2cc1OC 82119788 ROFFYTUTSVNBTD-IBGZPJMESA-N 436.556 4.673 0 1 IJAF Oc1cccc(-c2nc3c(NCc4cccs4)ncnc3n2CCc2ccccn2)c1 82197489 XVEWMIXRGZQZRS-UHFFFAOYSA-N 428.521 4.510 0 1 IJAF Cn1ccc2c(CN3CCCC4(CCN(c5cnc6ccccc6n5)CC4)C3=O)cccc21 96173064 UAJUSLHTLYNZMU-UHFFFAOYSA-N 439.563 4.531 0 1 IJAF COc1ccc(OC[C@@H]2c3ccc(OC)cc3CCN2C(=O)c2cccc(C(C)=O)c2)cc1 96271982 YMEVMFJHKCWVAU-AREMUKBSSA-N 445.515 4.725 0 1 IJAF O=C(Nc1ccc2c(c1)OCO2)N1[C@@H]2CNC[C@H]1[C@H]2c1ccc(/C=C/c2ccccc2)cc1 100093999 OUARXXUXJWNKIG-NITDQJKBSA-N 439.515 4.557 0 1 IJAF CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)[C@@H](c2ccc(F)cc2)N=C(c2ccccc2)N1 100410899 PXFUWAWMHRRZOE-HSZRJFAPSA-N 425.467 4.706 0 1 IJAF Cc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(N[C@H]3CC[C@@H](NC(=N)N)CC3)c2c1 100413775 NMDYCYWZBYUJEK-XNZOSMRDSA-N 434.975 4.968 0 1 IJAF Cc1cccc(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(N)=O)c[nH]4)c3)cc2)c1 116238204 DLBILCXJYLWFEI-UHFFFAOYSA-N 427.464 4.920 0 1 IJAF COc1ccc(-c2nc(NN3C(=O)C=C(C)C3=O)c3c(-c4cccs4)csc3n2)cc1 138652763 YZQNGKLBJULYDF-UHFFFAOYSA-N 448.529 4.737 0 1 IJAF CC[C@@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)n2c1COCC2)c1ccccc1 146056553 CPUSJWTZQXTAPI-VGOFRKELSA-N 449.526 4.530 0 1 IJAF CC(C)CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@@H]1c1cccnc1 147612885 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Cc1cc(C)nc(SC[C@]2(C3CC3)N[C@H](C)Cc3cc(Br)c(F)cc32)n1 587848765 XSRVRLRMBOCRES-ZUOKHONESA-N 436.394 4.927 0 1 IJAF CC1(C)OCc2c(Nc3n[nH]c4c(Cl)cccc34)nc(-c3c[nH]nc3C(F)F)nc21 653712823 SIMOEFIOKHUVBO-UHFFFAOYSA-N 431.834 4.843 0 1 IJAF C[C@H](O)[C@@]1(c2c[nH]c3ccccc23)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961778770 RQFCCPQYNPVJSC-SOKVYYICSA-N 447.579 4.944 0 1 IJAF C[C@]1(Cc2ccc(C(F)(F)F)cc2)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc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c1ccc(NC(=O)[C@]2(NC(=O)OC(C)(C)C)CCc3ccccc3C2)cc1 13586594 GMZUGUZSLYBDIX-SANMLTNESA-N 437.584 4.924 0 1 IJAF CCCCCCO[C@]1(c2ccc(Br)cc2)SC=C(C)n2c1noc2=O 13641979 CFETYXCQYLRJLD-GOSISDBHSA-N 425.348 4.962 0 1 IJAF O=C1c2ccccc2N[C@]23c4c(ccnc4-c4nc5ccccc5c5ccnc2c45)NC[C@@H]13 15209871 YOVPRBYGUQOXLY-CBZJRKILSA-N 427.467 4.752 0 1 IJAF biogenic COc1ccc(Br)cc1/C=C/C(=O)Nc1cccc(C2CCN(C)CC2)c1 45227455 UIXTVSIPFJGTOM-RMKNXTFCSA-N 429.358 4.919 0 1 IJAF COc1cccc(S(=O)(=O)Nc2ccc3[nH]nc(-c4cc5ccc(C)cc5[nH]4)c3c2)c1 66138511 UVPRFISHLVCTFN-UHFFFAOYSA-N 432.505 4.829 0 1 IJAF O=C1O[C@](CCO)(c2ccccc2F)CCN1c1cccc(-c2ccc(F)cc2F)n1 96178401 ZZNUHDXNMHQWAV-HSZRJFAPSA-N 428.410 4.791 0 1 IJAF Cc1cc(C)nc(Nc2nnc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)s2)c1 103254399 PCRWZKVXGLNOFV-UHFFFAOYSA-N 434.491 4.639 0 1 IJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)CCNCc1ccccc1 114099224 ZUTHMXOBWMDNFP-UHFFFAOYSA-N 430.976 4.666 0 1 IJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1cccs1 299876674 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434.340 4.553 0 1 IJAF COc1ccc(/C=C/Cn2cc(Cn3c4cc(OC)ccc4c4ccnc(C)c43)nn2)cc1 1857608537 MUBNBLMHVYYQSZ-SNAWJCMRSA-N 439.519 4.868 0 1 IJAF COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)[C@H](C)N)cc4)cc3n2)cc1Cl 1857613383 XNXSNNQHMDMLAY-AWEZNQCLSA-N 435.911 4.869 0 1 IJAF CC(=CCCC1=CC(=O)O[C@@H]1O)CCC=C(C)CCC[C@H](C)C[C@@]1(O)C=C(C)C(=O)O1 2356803271 WWTQBPIDUSLADK-LQGLAIQGSA-N 432.557 4.629 0 1 IJAF CCCn1ncc(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)c1C 12297893 MDLNKBCAXUQUPV-UHFFFAOYSA-N 440.979 4.541 0 3 IJAF Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(C(F)(F)F)c4)c3)cc12 14961720 YBFUTVSSQNLDCI-IBGZPJMESA-N 426.442 4.901 0 1 IJAF Cc1cc(NC(=O)C2CCOCC2)nn1Cc1cc(Cl)ccc1OCc1ccccc1 29042616 RYQLRSPJKFCAKB-UHFFFAOYSA-N 439.943 4.837 0 1 IJAF O=C(O)c1ccc(F)c2c1C[C@H](N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 40939585 SUNHIPUUUZYMRU-SFHVURJKSA-N 440.490 4.935 0 1 IJAF in-vitro Cc1cccc(-c2cc(C(=O)O)n(C[C@@H](O)COc3cccc4[nH]c5ccccc5c34)n2)c1 64448874 INQJUJQCHZFLGU-GOSISDBHSA-N 441.487 4.631 0 1 IJAF COCCn1c(C[C@@H](C)c2ccccc2)nc2c(NCCc3cccc(F)c3)ncnc21 82179658 YKJLEGVCYZKVPY-GOSISDBHSA-N 433.531 4.613 0 1 IJAF COc1cccc(OC)c1-c1cnnc(N2CCCC[C@@H]2c2nc3ccccc3s2)n1 95580981 QSAJEYUTHAEALO-QGZVFWFLSA-N 433.537 4.897 0 1 IJAF COc1ncccc1[C@@H]1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(-c2ccsc2)nc1 96177275 VQVTVRRFKOKARY-HXUWFJFHSA-N 445.548 4.984 0 1 IJAF Nc1nccn2c1c(-c1cc3ccccc3[nH]1)nc2[C@H]1CC[C@H](CNC(=O)C2CCC2)CC1 102842038 PTRZJRFJWSTRBX-CALCHBBNSA-N 442.567 4.650 0 1 IJAF COc1ccc(CCO[C@@H]2CCCC[C@@H]2N2CC[C@@H](OCc3ccccc3)C2)cc1OC 201538600 SRABGMDKXZDXFJ-DSNGMDLFSA-N 439.596 4.865 0 1 IJAF CC(C)OC(=O)[C@@H]1[C@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@H]2CC[C@H]1N2C 261179242 VQGZQBKAHKWBNQ-ODAXIHTASA-N 429.507 4.874 0 1 IJAF CCOC(=O)[C@H](C)N(Cc1ccc(-c2c(C)noc2C)cc1)C(=O)c1ccc(OC)cc1 299820663 IDWWGGWRYPCPJG-KRWDZBQOSA-N 436.508 4.561 0 1 IJAF CC[C@H](C)n1ncc(I)c1-c1nc2nc(Cl)c(Cl)cc2[nH]1 587180226 FJLNXIZRBXWRCZ-LURJTMIESA-N 436.084 4.704 0 1 IJAF O=C(N[C@@H](Cc1nc2ccc(Sc3ccccc3)cc2[nH]1)C(=O)O)OCc1ccccc1 587205465 AVCOJNNPYNELGR-NRFANRHFSA-N 447.516 4.636 0 1 IJAF O=C(O)CC[C@]1(c2cc(F)cc(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336247 PZEHXFKJQBSCCY-ISKFKSNPSA-N 442.389 4.929 0 1 IJAF CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@H]1COCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517680 RZWNMRAKNXULKJ-UZINWLIJSA-N 441.568 4.705 0 1 IJAF C[C@H](C(=O)O)n1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587574874 CLHSQSQBRGTIQT-PNPIFTBSSA-N 429.428 4.695 0 1 IJAF CC1(C)CN(C(=O)OC(C)(C)C)C[C@@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587582914 PEQWIPQYXJRSSH-KBMIEXCESA-N 439.508 4.760 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)[C@@H](c1ccccc1)Nc1ccccc12 587593962 JPLHECZREXDZER-VYKTZEHYSA-N 449.462 4.985 0 1 IJAF CCCCCN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587594957 NWBGGECKLFVLBR-GJZUVCINSA-N 429.472 4.786 0 1 IJAF CC(C)CS(=O)(=O)c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587609058 UNIIUEHTWDVCLU-ZJSXRUAMSA-N 438.501 4.525 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCN(C(=O)OCc3ccccc3)C2)N1 587772202 YFKXLWHDIQQAKA-OYHNWAKOSA-N 447.348 4.750 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(OCCCC(=O)O)cc2)N1 587792994 MNOIWARJHFZHSS-LRTDBIEQSA-N 436.321 4.630 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCC2OCCCO2)(c2ccccc2)N1 587834768 SQLGLUYSJYWZAO-NYHFZMIOSA-N 434.349 4.909 0 1 IJAF COc1cccc2cc([C@@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)c(=O)oc12 587840419 JAWQSWKVQZFWBW-FIKIJFGZSA-N 432.289 4.501 0 1 IJAF Cc1sc2c(c1C)CCN[C@@]21c2cc(C(C)C)ccc2Oc2nc(N)c(C(=O)O)cc21 963012432 QEAKLQNDBJFQNN-XMMPIXPASA-N 435.549 4.707 0 1 IJAF NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc1 1857771554 YXKRBFIZRCEMLB-FLFQWRMESA-N 441.965 4.739 0 1 IJAF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2Cc3occ(C)c3[C@H](OC(=O)C(C)=CC)[C@@]2(C)[C@@H]1C(=O)O 2356643113 HQNZQYINFXPQGF-DUMWNAFTSA-N 444.524 4.690 0 1 IJAF CC(C)CC=C[C@@](C)(O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@@H]1C[C@H]3O 2356801081 RIAWXKXOFVMTEU-FXPJNWLSSA-N 432.645 4.509 0 1 IJAF Cc1ccc(S(=O)(=O)N2CCCc3nc(-c4ccc(Br)cc4)ccc32)cc1 199726330 ZGFSZLNVSVILNU-UHFFFAOYSA-N 443.366 4.961 0 3 IJAF O=C(N[C@@H](Cc1ccc(OCCCc2ccccc2)cc1)C(=O)O)OCc1ccccc1 13731006 JKVHVFPJZDFXAR-DEOSSOPVSA-N 433.504 4.620 0 1 IJAF CNC(=O)c1cccc(COc2ccc3cc([C@H]([C@@H](C)N(C)C)n4ccnc4)ccc3c2)c1 28344997 YRZCYALYRQWTET-BCHFMIIMSA-N 442.563 4.514 0 1 IJAF C/C=C/C(=O)N1CC[C@@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2[C@H](C)[C@H]3[C@@H]1C5 29403807 KJMQEBCKECVPBU-USEROQROSA-N 426.516 4.711 0 1 IJAF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)[C@H](O)C[C@H](O)C(C)(C)O 33820687 QGISRJAACUKIGH-COUMNRTNSA-N 432.645 4.676 0 1 IJAF CCCOC1CN(C(=O)c2cc3c(nc(C)n3C)c3c2CC[C@@H](c2ccccc2C)O3)C1 43197386 WDVMXNKWJXDBJQ-QHCPKHFHSA-N 433.552 4.507 0 1 IJAF COCCn1c(-c2ccc(C)o2)nc2c(NCc3cccc(C(F)(F)F)c3)ncnc21 82178913 KTLNENMOWQHTBI-UHFFFAOYSA-N 431.418 4.672 0 1 IJAF CN1CCC[C@H]1CCn1c(C2CC2)nc2c(NCc3cccc(C(F)(F)F)c3)ncnc21 82179049 BLERQJZSPUGYSG-SFHVURJKSA-N 444.505 4.819 0 1 IJAF Cc1ccccc1CNc1ncnc2c1nc(-c1ccsc1)n2CC[C@@H]1CCCN1C 82180264 DFGCJJIKTWRDPD-FQEVSTJZSA-N 432.597 4.960 0 1 IJAF Cc1ccc(-c2nc3c(NCc4ccc(F)cc4)ncnc3n2CC[C@H]2CCCN2C)o1 82185759 XPJPUNWUPAXACA-LJQANCHMSA-N 434.519 4.630 0 1 IJAF O=C(CSc1nncnc1-c1ccccc1Cl)Nc1ccccc1Br 95562583 ORWNMUBNNBCPTD-UHFFFAOYSA-N 435.734 4.685 0 1 IJAF Cc1nc2ccccc2nc1N1CCC2(CCCN(Cc3c[nH]c4ccccc34)C2=O)CC1 96173209 ASVFNNOBBUVMDZ-UHFFFAOYSA-N 439.563 4.829 0 1 IJAF CCSc1nc(-c2cc(OC)c(OC)c(OC)c2)c(-c2ccc(OC)cc2OC)[nH]1 96906258 KRFPCIILHMTMMM-UHFFFAOYSA-N 430.526 4.899 0 1 IJAF CC1=NC(C)=C(C(=O)OCCSc2ccccc2)[C@@H](C)/C1=C(\O)OC[C@@H]1CCCO1 100038075 DYVAJHXKMLPJCP-YIHZXQOTSA-N 431.554 4.672 0 1 IJAF COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@@H]1c1csc(-c2ccc(Cl)cc2)n1 103280979 DQWWUYVMXBHPSF-LJQANCHMSA-N 446.956 4.823 0 1 IJAF O=C(O)CCN1CCC2(CC1)COc1cc(OCc3cccc(Cl)c3Cl)ccc12 113581215 ZPPZRAHJAMEQNF-UHFFFAOYSA-N 436.335 4.773 0 1 IJAF N[C@H]1CC[C@H](Nc2cc(-c3cncc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 115457266 OWHGUVLQPUQAKI-CALCHBBNSA-N 426.927 4.625 0 1 IJAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2cccc(Cl)c2)[C@]12C(=O)Nc1ccccc12 136885403 HDZKBOLRHMPBRI-SLSDLSHTSA-N 448.906 4.655 0 1 IJAF COC1CCC2(CC1)Cc1ccc(Oc3ccc(Cl)cc3)cc1[C@]21N=C(N)N(C)O1 141320496 XLPXZQXOEIJBPP-JTPBLVHTSA-N 427.932 4.608 0 1 IJAF O=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1 142228775 JMZGFBFOGNMWGS-FPYGCLRLSA-N 433.316 4.873 0 1 IJAF C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(c1ccccc1)CCN2C[C@@H]1COc2ccccc2O1 169315318 SUJVYHGQJPXPLG-OXGXJUPYSA-N 427.544 4.785 0 1 IJAF COCc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695387 PQRKLJLOYFWBMY-XZOQPEGZSA-N 431.488 4.591 0 1 IJAF COc1cccc([C@@H]2[C@@H](C(=O)C(C)C)C(=O)C(=O)N2c2ccc(-c3ccsc3)cc2)c1 169695652 QLEPVKCHWYTPJD-FCHUYYIVSA-N 433.529 4.922 0 1 IJAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cc4cscc4cn3)c2)c2cncnc21 169707998 KIGGCUQUGYAKPO-UHFFFAOYSA-N 442.504 4.500 0 1 IJAF CC[C@H](C)C(=O)C1=C(O)[C@@]2(CC=C(C)C)C[C@H]3C(C)(C)[C@@H](C(C)(C)O)C[C@@]3(C1=O)C2=O 200165755 FXLBSWGFNWQJPP-RSCLWKQGSA-N 430.585 4.732 0 1 IJAF in-vitro COc1cc(-c2cnc(OCC(C)(C)C(=O)O)cc2C)ccc1-c1ncc(C(F)(F)F)[nH]1 218560478 BBVNHQIRQADEER-UHFFFAOYSA-N 449.429 4.964 0 1 IJAF CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]13CC[C@@]1(O)[C@@]4(C)CC[C@H](O)C[C@@]4(O)C=C[C@@]21OC3 255218065 HNJRIGGSDAVDIK-ANIMJIRSSA-N 444.656 4.629 0 1 IJAF O=c1c(-c2nc3c(cnc4ccccc43)[nH]2)cc(Br)cn1Cc1ccccc1 587006228 JZCNOSWEDLPAGP-UHFFFAOYSA-N 431.293 4.751 0 1 IJAF O=C1C[C@H](c2nc3cccc(OCc4ccccc4)c3[nH]2)CN1Cc1ccc(F)cc1F 587149106 LUBPOKPVUWZJOS-SFHVURJKSA-N 433.458 4.936 0 1 IJAF CCS(=O)(=O)c1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587359782 JCAFQFQLASDWTJ-VWNXMTODSA-N 440.492 4.599 0 1 IJAF Cc1ccc(-n2nc(C)c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2O)cc1 587583235 UWALRZAUSQYMQD-QPPBQGQZSA-N 428.444 4.603 0 1 IJAF CCOC(=O)[C@@]1(c2cccc(Cl)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587699333 KEPJUDFHNSBNIS-WYRIXSBYSA-N 426.713 4.583 0 1 IJAF COc1ccc([C@]2(C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(OC)c1 587703833 HDGWKVDYZXQYTR-YPMLDQLKSA-N 448.254 4.946 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CNC(=O)OC(C)(C)C)(c2ccccc2)N1 587755875 PWBWAFHHWQGEAE-PEBXRYMYSA-N 449.364 4.891 0 1 IJAF COC(=O)c1sccc1O[C@H](C)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587845013 QEGOIFUZMLSEHU-QQKBFRNYSA-N 442.350 4.653 0 1 IJAF CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4cc(C(F)(F)C(F)(F)F)ncc4[nH]1)(C3)C2 587950353 KHVVRUAEMTXZJA-CCHVVGMOSA-N 429.389 4.766 0 1 IJAF COc1ccc2c(c1OC)[C@H](c1c(C)cccc1I)N(C)[C@H](C)C2 962630848 SXFAYBDNXHZEGK-YJYMSZOUSA-N 437.321 4.583 0 1 IJAF COc1cc(N(Cc2cccc3ccccc23)CC2CC2)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O 1772573092 HXFSJNQMRIHUEG-VXKWHMMOSA-N 430.504 4.563 0 1 IJAF Cc1cccc(N(C(=O)[C@H]2CCCCN2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)c1C 1857549306 ITFOJVCRNNGWGQ-RSXGOPAZSA-N 447.623 4.969 0 1 IJAF CCOC(=O)[C@@H]1[C@H](C)[C@H](C(C)(C)C)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccccc1 263591062 SRUTXTKEGAJHMS-OUFMZXHOSA-N 443.609 4.971 0 3 IJAF COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCN1CCCCC1 13645690 DHVWAFJDVTWOGL-HJWRWDBZSA-N 427.541 4.756 0 1 IJAF CCc1cn(/C=C\COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O 27418670 RWIRMQAZTHOBJU-UNOMPAQXSA-N 438.527 4.578 0 1 IJAF CCCCC[C@](C)(O)/C=C/[C@H]1[C@H](SCCO)CC(=O)[C@@H]1CCCCCCC(=O)O 28008856 XZZRTVHVKDGNGL-MPNFDFBUSA-N 428.635 4.598 0 1 IJAF Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCCOc2ccccc2)cc1 28390999 BCXKWNRNWURDCY-UHFFFAOYSA-N 429.472 4.723 0 1 IJAF CCN(CC)Cc1ccc(C(=O)N(CCc2c(Cl)cccc2Cl)[C@@H]2CCNC2)cc1 28823630 JBFDZHUHGWRNSU-HXUWFJFHSA-N 448.438 4.882 0 1 IJAF CCCC[C@H](CC)C(=O)OC[C@@]1(CO)C/C(=C/c2cccc(C(F)(F)F)c2)C(=O)O1 40874334 KOUAZICDPJKIJJ-FENBNEHRSA-N 428.447 4.526 0 1 IJAF NC(=S)Nc1cccc(OCCCCCN2CCCN(c3ccc(Cl)cc3)C2=O)c1 45259033 OEUHVTMESGVJHH-UHFFFAOYSA-N 447.004 4.877 0 1 IJAF CC(C)[C@@H]1CN2C(=N1)N(C(C)C)C(=O)c1nc(-c3ccc(F)cc3)n(Cc3ccccc3)c12 71334737 ZLJQTWCMKRKSBV-NRFANRHFSA-N 445.542 4.802 0 1 IJAF CN1CCC[C@H]1CCn1c(-c2cccs2)nc2c(NCc3cccc(F)c3)ncnc21 82184506 BAPUGIZKRBDCCT-SFHVURJKSA-N 436.560 4.790 0 1 IJAF O=C(c1ccc(F)cc1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO 95874112 NEWPXDOYLDDAMC-KWXIBIRDSA-N 444.550 4.558 0 1 IJAF CC(=O)N1N=C(c2ccccc2Br)C[C@H]1c1cc(Cl)c2oc(N)nc2c1 96934819 UROKNUHHYBYADL-INIZCTEOSA-N 433.693 4.524 0 1 IJAF COc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)OC[C@@H]2CCCO2)cc1O 103895249 FDPGNJHVIZQNFI-KSFYIVLOSA-N 441.524 4.567 0 1 IJAF CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CCC(N)=O)C(=O)O 169622514 XNAYJICFDMIWEO-HUDVFFLJSA-N 432.605 4.967 0 1 IJAF Cc1cc(C)c(Oc2cc(NC3CCN(Cc4ccccc4)CC3)nc3ncnn23)c(C)c1 299867059 PTGDKNDDEQSFKI-UHFFFAOYSA-N 442.567 4.918 0 1 IJAF Cc1c(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)nnn1Cc1ccc(Cl)cc1 587074298 RLXSCGSVBROIGH-UHFFFAOYSA-N 442.779 4.881 0 1 IJAF CCCc1cc(=O)oc2cc(O[C@@H](C)c3nc4ccc(CCO)cc4[nH]3)c(Cl)cc12 587078320 OAEMIOFMQLOXIW-ZDUSSCGKSA-N 426.900 4.950 0 1 IJAF Cc1ccc2c3c(cc(-c4ccc(N5CCN(CCO)CC5)cc4)nc13)-c1ccccc1C2=O 587097376 OBLNAWDPBBZFSA-UHFFFAOYSA-N 449.554 4.536 0 1 IJAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccc(Br)nc4[nH]3)cc2F)c1 587143553 ILYSWQQIKQSROB-UHFFFAOYSA-N 442.244 4.900 0 1 IJAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccc(OCCN(C)C)cc4[nH]3)cc2F)c1 587143936 NTBONDYJGNHNJN-UHFFFAOYSA-N 449.482 4.683 0 1 IJAF Ic1cncc(-c2nc3cccc(OCc4ccccc4)c3[nH]2)c1 587184144 FFCSWRDXLFMNBG-UHFFFAOYSA-N 427.245 4.809 0 1 IJAF COc1nccc2nc([C@H](C)N(C)C(=O)OCC3c4ccccc4-c4ccccc43)[nH]c12 587199718 LLGKAKXPKDCZBV-HNNXBMFYSA-N 428.492 4.908 0 1 IJAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(Cl)c(Cl)cnc3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587239085 HPMQZCAEOWYPKX-JTBRIISXSA-N 441.359 4.820 0 1 IJAF CCOC(=O)[C@]1(c2cc(C)ccc2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351771 UZOMYOBBKFZFTF-ZEQKJWHPSA-N 434.463 4.966 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1cccc(CCC(=O)OCc4ccccc4)c1)[C@@H](C2)C3=O 587445429 YXSIKMVKHCOFIK-CUNXSJBXSA-N 428.484 4.860 0 1 IJAF CS(=O)(=O)c1ccc(-c2cccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)n2)cc1 587531658 KORXERYDDBESDN-DEOSSOPVSA-N 433.529 4.737 0 1 IJAF CCN(CC)CCOc1ccccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587574280 WSMMCLFHWVBZFG-ZEQKJWHPSA-N 433.504 4.816 0 1 IJAF CCOC(=O)[C@@]1(c2cccc3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599747 ZTWVTPJCPMTRHU-HOFKKMOUSA-N 440.451 4.966 0 1 IJAF C[C@@]1(c2ccc(OC3CCOCC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587607391 HBWXPOIYQADTFN-OZXSUGGESA-N 432.472 4.827 0 1 IJAF COc1cccc([C@]2(C[C@H]3CCCO3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587614304 BYKXJZVPAFVEFS-BLFHIAQRSA-N 432.472 4.827 0 1 IJAF O=C(Cn1nc(C(F)F)cc1C1CC1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587657959 FBYPFQNKJMBZDT-UHFFFAOYSA-N 438.409 4.555 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Br)cc2C(=O)O)N1 587677258 HSRYTISHVNLSKR-BCTVWOGZSA-N 443.110 4.673 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(Br)=COc1ccccc12 587680381 ISTMAMSJMWJXTA-MLCYQJTMSA-N 439.122 4.995 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cn([C@H](C)C(=O)O)c3ccccc23)N1 587760129 XJLIEPYVBBZNEO-VJBOLBCHSA-N 445.332 4.986 0 1 IJAF Cc1ccc(C(=O)N2CCC3(CC2)N[C@H](C)Cc2ccc(F)c(Br)c23)cc1 587770280 SGCITTRIJZWAAN-OAHLLOKOSA-N 431.349 4.562 0 1 IJAF C[C@]1(Cn2ccc(=O)c3ccccc32)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962953642 KAWZUHUANKYEGT-HSZRJFAPSA-N 442.481 4.587 0 1 IJAF Cc1sc2c(c1C)CCN[C@]21c2cc(C(C)C)ccc2Oc2nc(N)c(C(=O)O)cc21 963012426 QEAKLQNDBJFQNN-DEOSSOPVSA-N 435.549 4.707 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2c1cnn(Cc2ccc(C(F)(F)F)cc2)c1 963612155 SANQOPGKANMORP-RCDICMHDSA-N 431.458 4.591 0 1 IJAF C[C@@H](c1cc(-c2ccc(Cl)cc2F)no1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1772587595 JHMRVVXXJLPZBA-LAJNKCICSA-N 448.832 4.695 0 1 IJAF Cc1ccccc1CSC[C@H]1Nc2ccc(C(=O)NCCc3ccccc3)cc2NC1=O 9490815 QGDYBHBFPSUXNX-XMMPIXPASA-N 445.588 4.634 0 3 IJAF CCCCN(CCCC)CCCNC(=O)[C@@H]1CC(c2ccc(C(F)(F)F)cc2)=NO1 13478322 WXWACORYPSAGKX-FQEVSTJZSA-N 427.511 4.607 0 3 IJAF CC(=O)Oc1cc(OC(C)=O)c2c(c1C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12 5539380 LAUVHTWXNNJJDJ-PPIKLBLRSA-N 428.525 4.633 0 1 IJAF CCOC(=O)NCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 13582106 HTMXEXWJBFVUFS-YVEZZMRHSA-N 435.649 4.749 0 1 IJAF N[C@@H](CCCCN(Cc1ccccc1)Cc1ccccc1)C(=O)N1Cc2ccccc2C1 45497382 LYXYQRZGJCPPNZ-MHZLTWQESA-N 427.592 4.729 0 1 IJAF Nc1nc(SCc2ccccc2)[nH]c(=O)c1N(Cc1ccccc1)Cc1ccccc1 73160853 JQXPPYBOJMXVKH-UHFFFAOYSA-N 428.561 4.851 0 1 IJAF COP(=O)(OC)[C@H](NC(=O)COc1ccc(Cl)cc1Cl)c1ccc(C)cc1 73220168 WLLYCBXJMUNFII-SFHVURJKSA-N 432.240 4.982 0 1 IJAF COc1ccc(Oc2nc(NCc3ccco3)nc(N(C)CCc3ccccc3)n2)cc1 82067107 CTVFMZQQOMYBIX-UHFFFAOYSA-N 431.496 4.557 0 1 IJAF COc1ccc(CCC(=O)C[C@@H](O)CCCC[C@H](CO)CCc2ccccc2)cc1OC 85596230 ZXRVDRAGECDIJL-ZEQRLZLVSA-N 442.596 4.758 0 1 IJAF biogenic,in-vitro CCSc1nc(-c2cc(OC)c(OC)c(OC)c2)c(-c2cccc(OC)c2OC)[nH]1 96942031 BLEKNZZVEVOUET-UHFFFAOYSA-N 430.526 4.899 0 1 IJAF CC1=NC(C)=C(C(=O)OCCSc2ccccc2)[C@@H](C)/C1=C(\O)OC[C@H]1CCCO1 100038083 DYVAJHXKMLPJCP-DLUAUQDASA-N 431.554 4.672 0 1 IJAF O=C(Nc1ccccc1)Nc1ccc2ncnc(Sc3nnc(-c4cccnc4)o3)c2c1 103183890 MYDDZSGCUUPBMR-UHFFFAOYSA-N 441.476 4.870 0 1 IJAF COc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)OC[C@H]2CCCO2)cc1O 103895252 FDPGNJHVIZQNFI-ZHRRBRCNSA-N 441.524 4.567 0 1 IJAF Fc1cnc(Br)c2[nH]c(COc3ccc(Cl)cc3Br)nc12 586977962 TWBDTYMGCDRGCR-UHFFFAOYSA-N 435.478 4.854 0 1 IJAF Cc1c(-c2ccc(Cl)c(S(N)(=O)=O)c2)nc2cccc3c2c1-c1ccccc1C3=O 587208922 GCOCNDCCQNHOAW-UHFFFAOYSA-N 434.904 4.722 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3c2ccc(Cl)c3F)[C@H]1c1ccc(F)cc1 587331469 HFVNMLPRBMWYBB-JTSKRJEESA-N 427.790 4.530 0 1 IJAF O=C1c2ccc(O)cc2O[C@](Cc2cc3ccccc3o2)(C(=O)O)[C@H]1c1ccc(F)cc1 587348509 CUMKDVSYHWLKLF-DHLKQENFSA-N 432.403 4.703 0 1 IJAF COC(=O)[C@@H]1CC[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21 587352945 PQHMAMWYKVWEAW-RTGAMMJTSA-N 432.447 4.836 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CC(C)(C)Cc2[nH]c(C(=O)OCC)c(C)c21 587483411 MHOYPFIROMUOOR-RUZDIDTESA-N 425.525 4.991 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](C)(CCc1c(C)[nH]c3ccc(OC)cc3c1=O)CC2=O 587490884 PSXVBNHGARKIIK-SANMLTNESA-N 435.520 4.860 0 1 IJAF Cc1cc(Br)c(O)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587539358 IAZSWPKJUKCIIW-UWJYYQICSA-N 427.250 4.872 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCCc1nc(Br)sc12 587616948 HWKTYHFRUWLOCS-MGPUTAFESA-N 444.306 4.805 0 1 IJAF Cc1cnc(NC(=O)C(C)(C)C)c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587744076 QKKDFBRWQCIVSB-KZULUSFZSA-N 434.353 4.900 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CC3(CCN(C(=O)OC(C)(C)C)C3)C2)N1 587771002 DTJYRRVAIGWWKV-ZJDGCUJOSA-N 439.369 4.739 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3nc(-c4cccnc4)ncc32)N1 587776846 DXXKQUJOPPXGLS-XMHCIUCPSA-N 439.332 4.554 0 1 IJAF CCOC(=O)[C@@H]1CC[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587795971 JUECRAFFYAYXLT-JWCWZOIMSA-N 432.333 4.807 0 1 IJAF COCCCN1CCc2ccc(OC)cc2[C@@]1(CC(=O)C(F)(F)F)c1ccc(C)s1 961327892 VSGUUAYMCINZAV-NRFANRHFSA-N 441.515 4.725 0 1 IJAF O=C(O)c1cc([C@]2(C3CCCCC3)NC3(CC3)Cc3ccc(Br)cc32)c[nH]1 961616118 QXDABKVXOFRROL-QFIPXVFZSA-N 429.358 4.978 0 1 IJAF CC(=O)Oc1ccc([C@@]2(c3cc(F)c(F)c(F)c3)NCCc3ccc(F)c(C)c32)cc1 962148254 SIALTLDAIPKWTK-DEOSSOPVSA-N 429.413 4.914 0 1 IJAF COc1cccc2cc3c(nc12)[C@@](c1occc1Br)(C(F)(F)F)NCC3 963027736 AKOGDKUBIZUMIO-QGZVFWFLSA-N 427.220 4.551 0 1 IJAF CCC[C@@H]1C[C@@H](NCc2ccccc2)C[C@@]2(O1)C(=O)Nc1cccc(Br)c12 1772655755 CYKMIAHUQXPQDP-YVHKJVDXSA-N 429.358 4.734 0 1 IJAF CCC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)c1C 1857768801 GMLFNWIALDGQSP-UHFFFAOYSA-N 429.520 4.971 0 1 IJAF COC(=O)c1c([C@@H]2[C@H](C(C)C)CC[C@]2(C)CC(=O)O)cc(C)c(Br)c1O 2356789985 DZDZOZMMGGPPRN-SLSDUTBNSA-N 427.335 4.880 0 1 IJAF CC(C)c1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4053513 SCRJDSMBHLVJGS-KYPHJKQUSA-N 428.532 4.752 0 1 IJAF O=C(N[C@@H](CO)c1ccc(Cl)cc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1 14959232 IBZYAAWMHJTHPC-FQEVSTJZSA-N 441.318 4.842 0 1 IJAF CS(=O)(=O)c1cc(F)cc2c1[C@@H](Cc1ccc(Cl)cc1)C1=C2CC[C@@H]1CC(=O)O 28821754 XVDBPTBYOQVDDU-ACJLOTCBSA-N 434.916 4.861 0 1 IJAF CN1C(=O)[C@@]2(c3ccccc31)N(C)C[C@@H](c1ccc(Cl)cc1)[C@@]21Cc2ccccc2C1=O 40402746 QNNBEOWIUWBDPC-ZDJNHPEVSA-N 442.946 4.666 0 1 IJAF OC1(c2ccc(Br)cc2)CCN(Cc2c[nH]c3ccc(OCCF)cc23)CC1 53229371 VGEYSHNQKQOFLR-UHFFFAOYSA-N 447.348 4.762 0 1 IJAF COc1ccccc1CCNC(=O)c1cnc(N2C[C@@H](C)C[C@H](C)C2)nc1-c1ccccc1 82133960 KKVXULSIXCHZMD-PMACEKPBSA-N 444.579 4.607 0 1 IJAF CCCCOc1ccc(C(C)=O)cc1CSc1nc2cc(F)ccc2n1CC(=O)O 84668860 VARJKIVVSDZDKA-UHFFFAOYSA-N 430.501 4.934 0 1 IJAF C[C@@]1(c2cc(CC(=O)c3ccc(Br)s3)ccc2F)CCSC(N)=N1 96172034 WRLLVOLKPRRHGT-KRWDZBQOSA-N 427.364 4.742 0 1 IJAF C[C@@H]1C[C@H](N)C[C@H](c2ccncc2CC(=O)c2nc(-c3cc(O)ccc3F)ccc2F)C1 96177686 KDLZEWQKJYIOLP-UXLLHSPISA-N 437.490 4.784 0 1 IJAF O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(-c2cccnc2)cc1 96940052 LHBIUOYHJIXRST-UHFFFAOYSA-N 425.517 4.788 0 1 IJAF CCN(CC)CCC[C@H](C)N[C@@H]1c2ccccc2N(C(=O)c2ccc(C)cc2)[C@H](C)[C@@H]1O 96941847 WYUVQUNKLDFJFC-MZFMZNHHSA-N 437.628 4.546 0 1 IJAF C[C@@H](C/C=C/c1ccccc1)C[C@H](C)CCCCC[C@H](C(=O)O)[C@](O)(CC(=O)O)C(=O)O 100059731 DSEOFKAKDCUIFI-RUMCQNQGSA-N 448.556 4.694 0 1 IJAF in-vitro CSc1ccc2c(c1)c(O)c(C(=O)N(C)c1ccccc1)c(=O)n2Cc1ccccc1 100987103 PLUFFUIMQUEIQF-UHFFFAOYSA-N 430.529 4.754 0 1 IJAF O=[S@](Cc1nc2ccnc(Br)c2[nH]1)C(c1ccccc1)c1ccccc1 586960287 OCTIONMJQUXIJS-AREMUKBSSA-N 426.339 4.759 0 1 IJAF Cc1cc2nc(C3(OCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC3)[nH]c2cc1F 587091391 JNDDQZPSAUKGNR-UHFFFAOYSA-N 431.430 4.816 0 1 IJAF CCOC(=O)[C@H]1Cc2c(nc(C)n2C)-c2nc3c(C)ccc4c3c(c21)-c1ccccc1C4=O 587097803 KRSKBZKVFDGTKI-SFHVURJKSA-N 437.499 4.666 0 1 IJAF N[C@@H](Cc1nc2c(I)cnc(Cl)c2[nH]1)c1cccc2ccccc12 587258280 FDFVYTYQSCFGHV-AWEZNQCLSA-N 448.695 4.612 0 1 IJAF O=C1c2ccc(O)cc2O[C@](Cc2ccncn2)(c2ccccc2)[C@@H]1c1ccc(F)cc1 587351225 ZLDDIBGBROWBGE-AOYPEHQESA-N 426.447 4.818 0 1 IJAF CCCc1c(O)ccc2c1O[C@](c1ccc(C)cc1)(c1cc(/C=C\C(=O)O)n(C)c1)CC2=O 587469848 HAXMOHKBGFEQBO-WLYPMABVSA-N 445.515 4.998 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cn2c(Br)cccc2n1 587542051 FJLKVQNEYVUWGN-GHTZIAJQSA-N 437.249 4.505 0 1 IJAF COC(=O)c1cc([C@]2(C3CCCCC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c[nH]1 587589015 MNQSXRZUXMFWOU-GJZUVCINSA-N 447.487 4.944 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2n[nH]c3ccc(Br)cc23)N1 587682848 LTZXVHCIYKBSFD-QPFGOUBPSA-N 439.126 4.851 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cn(Cc3ccc(Cl)cc3)nn2)N1 587693754 FHHILNOWQXZXNX-YUNKPMOVSA-N 449.755 4.679 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2ccc(O)cc2)(C(F)(F)F)N1 587707016 RZHLAZQUKURLEV-MGNBDDOMSA-N 446.238 4.859 0 1 IJAF Oc1cc(-c2cccc(F)c2)c(O)n1-c1cc(Br)cnc1Br 587939147 CBTNAHWXQNNVET-UHFFFAOYSA-N 428.055 4.615 0 1 IJAF CCCC/C=C\c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 587964759 CDCKBGBNFIKJPH-XGICHPGQSA-N 442.502 4.689 0 1 IJAF Cc1c(F)ccc2c1[C@@](C)(c1cccc(NS(=O)(=O)c3ccccc3Cl)c1)NCC2 962092552 NMVTZQOVRPCMCZ-HSZRJFAPSA-N 444.959 4.998 0 1 IJAF O=C(C[C@@]1(C(F)(F)F)c2ccsc2CCN1Cc1cccnc1)c1ccc(O)cc1 962998836 QMFHEMJLBQHARA-NRFANRHFSA-N 432.467 4.938 0 1 IJAF CC1(C)CN(CCNC(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C1 1772657435 QYNPMBOBAOWCKV-UHFFFAOYSA-N 444.457 4.513 0 1 IJAF COc1cccc(-c2nc3ccc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cn3n2)c1 1857603763 AHBQFPJAPUSUMO-UHFFFAOYSA-N 443.385 4.948 0 1 IJAF CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12CO 2356578832 IGCWUTPKIZYENF-JWXDUVLMSA-N 448.688 4.549 0 1 IJAF C[C@]1(C(=O)Nc2ccc3ccccc3c2)CCC(=O)N1C1CCN(Cc2ccccc2)CC1 72138309 ASZSBRNLLHAWAO-MUUNZHRXSA-N 441.575 4.824 0 3 IJAF O=C(c1ccc(Cl)cc1Cl)[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl 26004563 XWAQURAHRVQMFT-QGZVFWFLSA-N 431.106 4.662 0 1 IJAF Cc1nc(-c2ccccc2)sc1CCC(=O)c1ccc(C[C@@H]2SC(=O)NC2=O)cc1 29551594 UUQLCIIIQFYTTB-FQEVSTJZSA-N 436.558 4.828 0 1 IJAF CCCOc1cc(-c2ccc(OCCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O 40861215 RISDTHGFRSSXLG-DEOSSOPVSA-N 435.520 4.543 0 1 IJAF O=C(c1ccc(F)cc1)C1CCN(C[C@H](O)COc2cccc3[nH]c4ccccc4c23)CC1 49053545 JUCXTUIBEHQPPZ-NRFANRHFSA-N 446.522 4.795 0 1 IJAF CCCc1nc(-c2ccccc2)c(CNCCCN2CCN(c3cccc(OC)c3)CC2)o1 53297231 FNYDUTZJZHVTBF-UHFFFAOYSA-N 448.611 4.605 0 1 IJAF CCOC(=O)Cc1cc(Br)c(OCc2ccccc2)c(Br)c1 64526956 JRQPINYVBYIBSA-UHFFFAOYSA-N 428.120 4.896 0 1 IJAF Cc1ncccc1N1CC2(CCC(CNc3cnn(-c4ccccc4F)c3)CC2)OC1=O 64548564 PKFQIEMWIJWVSK-UHFFFAOYSA-N 435.503 4.713 0 1 IJAF CC(C)(C)NC(=O)[C@@H](c1ccccn1)n1ccc2cc(C(C)(C)C(=O)NC(C)(C)C)ccc21 66099599 WBRMXFKTCZLINW-JOCHJYFZSA-N 448.611 4.733 0 1 IJAF N[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCCC4)c3n2)CC1 101468152 MKUCYQPSROSPGD-GASCZTMLSA-N 427.503 4.645 0 1 IJAF Cc1ccc(O)c(C(=O)c2ccc(-c3cc4cc(Br)ccc4oc3=O)nc2)c1 103184160 SEIDJWKFNDRKPP-UHFFFAOYSA-N 436.261 4.863 0 1 IJAF CC1(C)C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3[nH]c(=O)ccc23)c2ccc(F)c(O)c21 140233126 BBICQKYRAXECKV-PZJWPPBQSA-N 436.405 4.501 0 1 IJAF C/C=C(/C)C(=O)O[C@@H]1C[C@@H](C)[C@]2(C[C@H](c3ccoc3)OC2=O)[C@H]2CC[C@H]3O[C@@]3(C)[C@]21C 238765902 ZYYZPLNIGCEJBE-XABRHQLWSA-N 428.525 4.746 0 1 IJAF COc1ncc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)cc1-c1ccc(F)c(Cl)c1 261084073 CFRWHJLDYLDAJO-FQEVSTJZSA-N 442.874 4.804 0 1 IJAF O=C(Nc1ccc(Cl)c(C(=O)Nc2ccc(-c3ncc[nH]3)nc2)c1)c1ccc(F)cc1 299855227 ASQSLPKYOFVHNF-UHFFFAOYSA-N 435.846 4.769 0 1 IJAF CCOC(=O)[C@@H]1C[C@H]2c3c(nc4cccc5c4c3CC5)CC[C@@H]2CN1C(=O)OC(C)(C)C 587211662 HQLBTOKFZAMVPJ-BLIXFSHQSA-N 436.552 4.552 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cccc(-c4cccc(NC)c4)c3)[nH]c2c1 587233948 XTVJPVKOZDGJNZ-UHFFFAOYSA-N 434.565 4.969 0 1 IJAF Nc1ccc([C@@]2(c3ccncc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587336035 NCAMFRLHJLBGAI-AHWVRZQESA-N 426.447 4.811 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(CC3(CCNCC3)Oc3ccccc32)[C@H]1c1ccc(F)cc1 587352802 XWMKEUQRSRMTOL-IGKIAQTJSA-N 445.490 4.690 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2C(=O)c2cc(Br)ccc21 587373186 RVFZFOHLZSDQQS-QHCPKHFHSA-N 434.289 4.793 0 1 IJAF CC(=O)NCc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)s1 587375252 LTTPDOHKUPKBJR-GMAHTHKFSA-N 425.481 4.503 0 1 IJAF COc1cc2c3c(c1)O[C@@]1(CCN(C(=O)OC(C)(C)C)c4cc(F)ccc41)[C@@H](C2)C3=O 587426535 DBESDTDYJGRFPR-BXKMTCNYSA-N 425.456 4.622 0 1 IJAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(C(=O)O)oc12 587619266 WNQNFRHINSDMAN-WMZHIEFXSA-N 432.384 4.548 0 1 IJAF COC(=O)c1cc([C@@]2(c3ccccc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c[nH]1 587795867 YPYSRLKHINPQLZ-MCMMXHMISA-N 443.316 4.529 0 1 IJAF CC(C)CS(=O)(=O)c1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587847126 FZULQWQCCVWGBP-ZUOKHONESA-N 440.378 4.642 0 1 IJAF CCOc1cc([C@H]2N[C@H](CC)Cc3c2[nH]c2ccccc32)c(Cl)cc1OCC(=O)O 962944284 HMQPGOFPJKKJBC-JCQPUDPBSA-N 428.916 4.697 0 1 IJAF CCc1ccc(-c2nc3ncccn3c2[C@@H]2NCCc3cnc4c(OC)cccc4c32)cc1 963057832 OXNMDPGIYXDRBT-RUZDIDTESA-N 435.531 4.751 0 1 IJAF COc1cc(CNC(=O)OC(C)(C)C)ccc1[C@@H]1c2ccc(F)cc2C[C@H]2CCCN12 963106142 QUTWKUKAGBWMEU-XXBNENTESA-N 426.532 4.969 0 1 IJAF O=C(O)c1cccc2c1CCN[C@]2(c1cccc(F)c1)c1ccccc1Br 963121597 JYYGCDFLXQRHKO-QFIPXVFZSA-N 426.285 4.724 0 1 IJAF Cc1nn2c(O)cc(C3(C)CCN(C(=O)OC(C)(C)C)CC3)nc2c1-c1ccc(F)cc1 1772632181 SLDNWTWQSKKWED-UHFFFAOYSA-N 440.519 4.838 0 1 IJAF Cc1ccc(S(=O)(=O)n2cc(CNCc3cccc(F)c3F)c3ccccc32)cc1 1857744500 WTXXOJQIJFUHNR-UHFFFAOYSA-N 426.488 4.755 0 1 IJAF CC1=C[C@H](C(=O)c2c(O)ncc(-c3ccc(O)cc3)c2O)[C@H](C=CCO)[C@@H]2C[C@@H](C)CC[C@H]12 2356508866 SXNAFBWBFSABTB-OKXHKQLBSA-N 449.547 4.841 0 1 IJAF C[C@@]1(C(=O)Nc2ccc3ccccc3c2)CCC(=O)N1C1CCN(Cc2ccccc2)CC1 72138310 ASZSBRNLLHAWAO-NDEPHWFRSA-N 441.575 4.824 0 3 IJAF N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(CCc3ccccc3)c2ncn1CCO 198217650 IXBMRQRRINDYED-UHFFFAOYSA-N 434.543 4.886 0 3 IJAF Cc1nc2cnccc2n1-c1ccc(C2=Nc3cc(Cl)c(Cl)cc3C(=O)NC2)cc1 604352 HTGJLPLFDGFCBG-UHFFFAOYSA-N 436.302 4.900 0 1 IJAF CCOc1ccccc1-c1onc(-c2ccccc2F)c1C(=O)N[C@@H](CO)[C@H](C)CC 775056 DCAJHKHQUKOZJP-BEFAXECRSA-N 426.488 4.683 0 1 IJAF CC(C)CN1CC(=O)N2C[C@H](c3ccc(Cl)cc3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2131856 CIFGKXNDGZFFBX-KBMIEXCESA-N 435.955 4.509 0 1 IJAF biogenic CC(C)CCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncccc1C(=O)O 13832831 VSGQTNYUIDMLBQ-UHFFFAOYSA-N 442.523 4.680 0 1 IJAF COC(=O)C(C)(C)CCCOc1cccc(OCCCC(C)(C)C(=O)OC)c1C(C)=O 25979084 ZKAQAQSUASPXDS-UHFFFAOYSA-N 436.545 4.606 0 1 IJAF CN1Cc2ccccc2[C@H](c2ccccc2)N=C1CCc1ccccc1NS(C)(=O)=O 26569627 UDZPTQPXFHAOAZ-VWLOTQADSA-N 433.577 4.624 0 1 IJAF C[C@@H](CC(=O)OC[C@@]1(CO)C/C(=C/c2ccc(F)c(Cl)c2)C(=O)O1)CC(C)(C)C 40866303 VFIBVURZVVUFSM-XLWCSTDLSA-N 426.912 4.546 0 1 IJAF COc1c(-c2ccccc2)cccc1N(C[C@H]1CCCN1)C(=O)[C@@H](C)Oc1ccccc1 45495979 LYMQRUIIBPEZDN-IFMALSPDSA-N 430.548 4.915 0 1 IJAF CN(C)C[C@H]1CCc2cc(NC(=O)c3ccc(-c4ccc(C(=O)O)cc4)cc3)ccc2C1 72113072 XZVWWFWTYRYEDX-SFHVURJKSA-N 428.532 4.971 0 1 IJAF CN(C)Cc1cc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1-c1c(F)cccc1F 72172303 IBAUPDOUTIJFLI-UHFFFAOYSA-N 440.824 4.688 0 1 IJAF O=C(Nc1ccccc1Cl)N1CCC(c2nc(-c3ccc4ccncc4n3)no2)CC1 72179382 RHNHDFMBUWMZFN-UHFFFAOYSA-N 434.887 4.745 0 1 IJAF C[C@H](CNC1CCCC1)NC[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 72180013 VKFDIGARNLAZKL-SJKOYZFVSA-N 449.439 4.816 0 1 IJAF C=Cc1ccccc1Cn1nc(C)c(CN(C)C[C@H](O)COc2ccc(Cl)cc2)c1C 72180339 ZZQSFFVARQHGNE-QHCPKHFHSA-N 439.987 4.716 0 1 IJAF O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1cc(-c2c(Cl)cccc2Cl)on1 84596395 FAYUIOXPYLILNE-ODXCJYRJSA-N 425.262 4.891 0 1 IJAF O=C(OCCN(N1CCCCC1)N1CCCCC1)c1cc2ccccc2n1-c1ccccc1 89456501 PMIFIIHZJVOCNY-UHFFFAOYSA-N 446.595 4.891 0 1 IJAF OC[C@@H]1[C@@H](c2ccc(/C=C/c3ccccc3)cc2)[C@H]2CN(Cc3ccncc3)CCCCN12 95874676 RIHDTBIOJCGHMQ-MHJOWQRISA-N 439.603 4.677 0 1 IJAF COc1cc2c(cc1OC)/C(=C\c1ccc(NC(=O)Nc3ccc(O)cc3)cc1)C(=O)N2 101130804 WXRHMJVNURARCX-YBFXNURJSA-N 431.448 4.546 0 1 IJAF CCO[P@@]1(=O)N=C(C2=C(O)[C@@H](C(C)(C)C)N(CCC(C)(C)C)C2=O)Nc2ccccc21 117533015 MYDNETZYWDGWTL-QPHCHLROSA-N 447.516 4.871 0 1 IJAF Cc1nc(N[C@H](C)c2cccc(OCC(=O)N(C)C)c2)cc(-c2ccc3ccn(C)c3c2)n1 142006629 KJJHYWAPXXNFQH-QGZVFWFLSA-N 443.551 4.584 0 1 IJAF CCS(=O)(=O)c1ccc(-c2cc(-c3cnnc4c3ncn4C(C)C)ccc2F)c(F)c1 150055089 GNHPYSRFPBAFSE-UHFFFAOYSA-N 442.491 4.813 0 1 IJAF COc1ccccc1CN1CCN([C@H](c2ccccc2Cl)[C@H](O)c2ccccc2)CC1 169331670 DTPQACWMXQTIOC-CLJLJLNGSA-N 436.983 4.941 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 255243087 NCLLSOCDVMFDSK-FQWBNVMFSA-N 432.645 4.765 0 1 IJAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)cc1 299881772 OPPUTETXJACVDD-SVPADUAOSA-N 440.971 4.975 0 1 IJAF O=[S@@](CCCc1nc2c(F)c(F)c(F)c(F)c2[nH]1)c1ccc(Br)cc1 586960363 PAWYSKJXKRAJGU-VWLOTQADSA-N 435.240 4.622 0 1 IJAF CC(C)n1c(-c2nc3cc4c(cc3[nH]2)OCO4)cc(Br)c1Br 587005477 WXPCPXPFYIRXPT-UHFFFAOYSA-N 427.096 4.866 0 1 IJAF Ic1cnc2nc(-c3c(-n4cccc4)sc4c3CCC4)[nH]c2c1 587032542 KJFOIWVFWVTHMU-UHFFFAOYSA-N 432.290 4.570 0 1 IJAF O=C1Nc2cc(Cl)ccc2S[C@@H]1Cc1nc2c(Br)cnc(Cl)c2[nH]1 587044123 ZXCZILVUJBGLRO-SNVBAGLBSA-N 444.141 4.683 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(-n3ccnc3)c(Br)c1)CC2=O 587457276 XFXTXJKQJXAAHH-FQEVSTJZSA-N 427.298 4.999 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1nc(Cl)ccc1Br 587537758 BDNVOURBTCSZDM-HNAYVOBHSA-N 432.657 4.906 0 1 IJAF CCCCCN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587594960 NWBGGECKLFVLBR-NVQXNPDNSA-N 429.472 4.786 0 1 IJAF CCCN1CCN(c2ccccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587598623 XKBZRSKZKXCWIV-SQHAQQRYSA-N 444.531 4.627 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CCC1(CC2)C(=O)Nc2ccccc21 587598790 YIFUNMZIFVXMPI-PMWKKSSLSA-N 427.456 4.557 0 1 IJAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccccc3Cl)c(=O)c3ccccc23)c(O)c1 587665329 KOWQYJNXPBIBHB-UHFFFAOYSA-N 447.922 4.957 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2cnc3ccccn23)(C(F)(F)Cl)N1 587706271 PJVKIDBVXABRLV-BTDLBPIBSA-N 444.682 4.845 0 1 IJAF CCn1nc(C)c([C@@]2(C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C 587707014 RYTNAGMWXSLYJL-XLFHBGCDSA-N 434.275 4.762 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(c2cc(F)cc(F)c2)N1 587733235 QAPZYNVHFGWRGJ-APBUJDDRSA-N 428.248 4.509 0 1 IJAF CCN(CC)CCOc1ccccc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587742250 QMBNSWWLFWHKAY-QRQCRPRQSA-N 435.381 4.932 0 1 IJAF Cc1ccc([C@@]2(c3cc(C=O)n(C)c3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587751884 BFPXXEDQKWEUBB-WNSKOXEYSA-N 441.344 4.874 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3CC[C@H]2N(C(=O)OC(C)(C)C)C3)N1 587773216 XSLLKCRZQRVANX-ZKHSXXBISA-N 439.369 4.737 0 1 IJAF CCOC(=O)[C@H](CC)[C@@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587797667 MTWFYLHITBZGQN-ICSGCJEQSA-N 434.349 4.955 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@@H](C)Cn1cc(Cl)cn1 587864021 BEIHHUMNRCDPMJ-LBPRGKRZSA-N 426.826 4.794 0 1 IJAF CCCCCc1ccc([C@]2(c3cccc(OC)n3)NCCc3c(C(=O)O)cccc32)cc1 963128980 CFOITDNSNQWHDJ-MHZLTWQESA-N 430.548 4.959 0 1 IJAF CCCCCCOC(=O)C[C@@]1(C)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963172904 DZFYFOAIWPKUSC-AUUYWEPGSA-N 435.870 4.687 0 1 IJAF CC(C)=C1Oc2cc(O)ccc2[C@@]12N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963188559 VLPSCWPSVXOQIJ-JXFKEZNVSA-N 439.817 4.593 0 1 IJAF CC[C@@H]1c2ccccc2CCN1C[C@@H](O)COc1cccc(-c2ccc3ncn(C)c3c2)c1 1772582824 IFUBQSXECPBBIS-YIXXDRMTSA-N 441.575 4.989 0 1 IJAF CC(C)[C@H](CO)NC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772607227 WHONAEGLFKBHPY-BVYAJCBJSA-N 441.535 4.619 0 1 IJAF CCCCN1C(=O)[C@H](CC(=O)NCC2CCCCC2)CC(C(=O)N(C(C)C)C(C)C)=C1C 61921662 VNCSKUBNDUJMKB-QFIPXVFZSA-N 447.664 4.641 0 3 IJAF COc1cccc(-c2sc3ccc(OC)cc3c2-c2cnc(N3CCOCC3)nc2)c1 95568225 VLGFLKBMYNRSSF-UHFFFAOYSA-N 433.533 4.879 0 3 IJAF C[C@@H]1Oc2cc(O)c3c(=O)c(O)c(-c4cc(O)c5c(c4)C=CC(C)(C)O5)oc3c2C1(C)C 13380012 WYEJSRSJEMZHNA-NSHDSACASA-N 436.460 4.820 0 1 IJAF biogenic,in-vitro CO[C@@]12CCC(=O)C[C@@]13CCN(CC1CC1)[C@@H]2Cc1cccc(OCc2ccccc2)c13 13580316 KAAZUTVTPBFNBZ-BIYCFNCWSA-N 431.576 4.682 0 1 IJAF NC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CC=C(c2csc3cc(F)ccc23)CC1 26490199 ADEBGCBREGNKQR-QHCPKHFHSA-N 436.552 4.933 0 1 IJAF O=C1c2sc3ccccc3c2N(Cc2ccccc2)S(=O)(=O)N1Cc1ccccc1 27761724 RBZNFOMDOFQTNY-UHFFFAOYSA-N 434.542 4.809 0 1 IJAF Cc1c[nH]c2ncnc(N3CCC(C(=O)Nc4cccc(Oc5ccccc5)c4)CC3)c12 35879352 SLUWFPJROQKLET-UHFFFAOYSA-N 427.508 4.914 0 1 IJAF COc1ccc(OC(C)(C)[C@@H]2OC[C@H](C/C=C\CCC(=O)O)[C@H](c3cccnc3)O2)cc1 36242545 NMPKWSGKXTTWBD-PMPBWVOASA-N 441.524 4.789 0 1 IJAF Cc1cccc(-c2nn(C(=S)Nc3cccc(Cl)c3)cc2-c2ccc3ncnn3c2)n1 72127831 NOFMZAPRRFUBHE-UHFFFAOYSA-N 445.939 4.862 0 1 IJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccc(C)cc2)nc1-c1ccc(F)c(Cl)c1 261089809 DGZRKJOXBPLNLB-IBGZPJMESA-N 442.874 4.804 0 1 IJAF CCCCS(=O)(=O)N[C@@H](c1nc2cc(OCCC)c(Br)cc2[nH]1)C(C)C 586933781 XLJINNFJBFFZMU-QGZVFWFLSA-N 446.411 4.531 0 1 IJAF O=C(O)c1cccnc1SCc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 586966650 HUSRHQGCQBQMLL-UHFFFAOYSA-N 432.221 4.730 0 1 IJAF CC(C)(C)OC(=O)Nc1nc(Cc2nc3c(Cl)c(Br)cnc3[nH]2)cs1 587019103 GFDHBVRZOYKAKR-UHFFFAOYSA-N 444.742 4.768 0 1 IJAF CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4cccc(C(N)=O)c4[nH]3)c(Cl)cc12 587078035 FSFOFGUSFMDKTO-LLVKDONJSA-N 425.872 4.514 0 1 IJAF O=S(=O)(O)c1ccc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2c1 587110707 IGFQGIGBLLTLES-UHFFFAOYSA-N 438.349 4.632 0 1 IJAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2ccc(F)cc2[nH]1 587222070 XYIARBBGUWNGNU-GOSISDBHSA-N 427.476 4.791 0 1 IJAF COc1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1OC(C)=O 587353042 PZSUJAJUXPXHKC-ZCYQVOJMSA-N 436.435 4.740 0 1 IJAF CCOC(=O)C[C@@]1(c2cccs2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587370676 APTCCOQNDBSIKM-GGAORHGYSA-N 426.465 4.800 0 1 IJAF CCC[C@]1(c2ccn(S(=O)(=O)c3ccc(C)cc3)c2)CC(=O)c2cc(C)cc(N)c2O1 587410433 SWNOWLXNXMJONB-XMMPIXPASA-N 438.549 4.585 0 1 IJAF CCCc1c(O)ccc2c1O[C@](C)(CC(=O)Nc1ccc(OC(F)(F)F)cc1)CC2=O 587464036 GZTFUIOOWBWTND-NRFANRHFSA-N 437.414 4.996 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccc(O)cc2OC[C@@H]1c1ccc(O)cc1 587492508 QXSAYBWTOLOJTH-RLWLMLJZSA-N 432.472 4.793 0 1 IJAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3 587506613 NMDMFSKTILQMTQ-XMMPIXPASA-N 426.896 4.602 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(F)c(O)c(Br)c1 587559368 WNORTWNASKIPOO-OXQOHEQNSA-N 431.213 4.702 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccn1-c1ccc2c(c1)OCO2 587577680 OLDISABRVDVKIX-DHLKQENFSA-N 427.412 4.615 0 1 IJAF Cc1nc2ccccc2c(C(=O)O)c1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587585914 IJBSQMDVGUDADN-NVQXNPDNSA-N 441.439 4.824 0 1 IJAF COC(=O)c1ccc2c(c1)CCCC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587597381 YYQZLYXCMOSIDD-NVQXNPDNSA-N 430.456 4.762 0 1 IJAF C[C@H](Oc1ccc2ccc(=O)oc2c1)[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610242 PNPPPICKGDOTCI-WDJDUZKASA-N 444.439 4.686 0 1 IJAF COC(=O)c1ccc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)o1 587614291 BTQWESOHRXARAA-BKMJKUGQSA-N 442.423 4.677 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C(=O)O)cc2Br)N1 587675239 ABMCCKUHUYVVLJ-BCTVWOGZSA-N 443.110 4.673 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(OCCCn3ccnc3)c2)N1 587755389 PEVQMDYKRGORES-NYHFZMIOSA-N 444.348 4.877 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC(=O)N(Cc3ccccc3)CC2)N1 587771636 WGELVYZDUSWBEP-OYHNWAKOSA-N 431.349 4.530 0 1 IJAF COC(=O)c1cc([C@]2(c3ccccc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c[nH]1 587794194 UAIWINPIVHNNRY-DMZKTXOQSA-N 443.316 4.529 0 1 IJAF Cc1nc(N)sc1[C@@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587852833 NHOQCORZQYQNGC-YBTHPKLGSA-N 432.362 4.761 0 1 IJAF Cn1cccc1CN1CCc2sccc2[C@@H]1c1sc(N2CCC(=O)CC2)nc1Cl 962398924 OBCFOKLIFCVILJ-GOSISDBHSA-N 447.029 4.514 0 1 IJAF COc1ccc2c(c1OC)[C@](CCN(C)C)(c1ccc(Br)cc1)N(C)[C@H](C)C2 962644591 YYPWDNHVWZMETP-MWTRTKDXSA-N 447.417 4.538 0 1 IJAF CCOC(=O)CCCC[C@@]1(c2ccccc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962769613 SMFSARWWLHPHQD-OFNKIYASSA-N 433.470 4.699 0 1 IJAF Cc1c(O)ccc2c1[C@@H](c1c(Oc3ccc(F)cc3)n(C)c3ccccc13)N[C@H](C(=O)O)C2 963521930 DKFWFBLXVNFRIR-CYFREDJKSA-N 446.478 4.812 0 1 IJAF O=c1ccc2cc3ccoc3c(OCc3cn(-c4ccc(C(F)(F)F)cc4)nn3)c2o1 1772644671 ZHEYZYZGFMKMET-UHFFFAOYSA-N 427.338 4.718 0 1 IJAF Cc1nccc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)n1 1857540356 LMNJDISHKZCTBU-UHFFFAOYSA-N 447.543 4.715 0 1 IJAF COc1c(CC=C(C)C)c(OC(C)=O)cc2c1[C@@H]1Oc3cc(OC(C)=O)ccc3[C@H]1CO2 2356670453 OZPTVYFQXDVROU-KBMIEXCESA-N 438.476 4.664 0 1 IJAF COc1cc2c(cc1O)CCN(C[C@@H]1C(=O)O[C@@H]3C[C@]4(C)CCC[C@H](C)C4=C[C@H]31)[C@H]2C 2356834239 KMOKUWPUBZQPDW-CVRIXCFDSA-N 425.569 4.634 0 1 IJAF CCCCCNC(=O)[C@@H](c1ccccc1F)n1c(=O)c(-c2ccco2)nc2ccccc21 95566456 LJYHCNLGGYSLIW-HSZRJFAPSA-N 433.483 4.691 0 3 IJAF CCOC(=O)[C@@H](Cc1ccccc1)C[P@](=O)(OC)[C@@H](C)NC(=O)OCc1ccccc1 200551370 BLNJPHMWRBAUQX-VXQQBYQNSA-N 447.468 4.605 0 3 IJAF C[C@H](CN(C)C)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cccc2ccccc12 4206196 HZJUPODAKYILTE-LZGLPUDESA-N 435.955 4.651 0 1 IJAF COc1cccc(NC(=O)N2CC[C@@H](CN3CCC(Cc4ccc(F)cc4)CC3)C2)c1 13443613 ZGWSSZLLOHMLII-NRFANRHFSA-N 425.548 4.643 0 1 IJAF COc1cc2c(cc1N1C[C@H](C)N(C)[C@H](C)C1)N(C(=O)Nc1cccc(Cl)c1F)CC2 28524705 VJHAAOFTCZHNAY-GASCZTMLSA-N 446.954 4.611 0 1 IJAF CCCC(=O)N[C@@H]1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21 29038596 NDJMUWDIDQMYFY-HSZRJFAPSA-N 448.636 4.565 0 1 IJAF CCc1ccc(Sc2ccc(-c3ccc(CCC(N)(CO)CO)cc3)c(F)c2)cc1 49073352 MPRXPTXKECNTDD-UHFFFAOYSA-N 425.569 4.821 0 1 IJAF C[C@@H]1C[C@H](N(C(=O)CC(=O)O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1 49785554 OHZMOPGOBJMVSY-JPYJTQIMSA-N 428.488 4.675 0 1 IJAF Cc1c(CN2CCCc3ccccc32)nc(SCC(=O)c2ccc(Cl)cc2)[nH]c1=O 72176541 WKXDNJOFYQWBMA-UHFFFAOYSA-N 439.968 4.660 0 1 IJAF CC(C)[C@@H]1C(=O)N[C@@H](c2ccc(F)cc2)C/C=C/C[C@@H](C)Oc2ccccc2C(=O)N1C 95664334 JQAIUTXTFLBJOZ-MJSDYULPSA-N 438.543 4.897 0 1 IJAF C[C@@]1(c2cccc(CC(=O)c3ccc(OCc4ccc(F)cc4)cn3)c2)CCSC(N)=N1 96172051 INHXYFYLEJCPTB-VWLOTQADSA-N 449.551 4.892 0 1 IJAF O=C(Nc1ccc(Cl)cc1)[C@H]1CCCN(C(=O)c2cccc(-c3nccs3)c2)C1 96272138 ZNDXOUDEYZHYQE-KRWDZBQOSA-N 425.941 4.954 0 1 IJAF COc1ccccc1N1CCN(CCCOC(=O)CC23C[C@H]4C[C@@H](C2)C[C@](C)(C4)C3)CC1 100840419 NXURKWUKPYJXSL-GEDOEAAKSA-N 440.628 4.747 0 1 IJAF COP(=O)(OC)[C@H](OC(=O)COc1ccc(Cl)cc1C)C(Cl)(Cl)Cl 103296732 JSOHKFHOSUAQIS-LBPRGKRZSA-N 440.043 4.753 0 1 IJAF C[C@@H]1C(=O)Oc2ccc(Cl)cc2[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587336677 ZDTZZLRGNSELKS-OLJZRVDXSA-N 438.838 4.994 0 1 IJAF COc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cn1cccn1 587579914 FYRHOCWZGJUJBB-ZEQKJWHPSA-N 442.471 4.523 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cnc(Nc3cccnc3)s2)N1 587854079 PHOKPWRAJHXYAS-WYRIXSBYSA-N 433.350 4.981 0 1 IJAF Oc1cc(-c2ccc(F)cc2)c(O)n1-c1cc(Br)cnc1Br 587940172 NFEHQMHUIVHFSA-UHFFFAOYSA-N 428.055 4.615 0 1 IJAF CCOc1cc([C@@H]2NCCc3cc(C)c(F)cc32)ccc1OCc1ccc(C(=O)OC)o1 962143801 JFWRDLGKCKWTGX-DEOSSOPVSA-N 439.483 4.727 0 1 IJAF C[C@]1(c2ccc(F)c(C(F)(F)F)c2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962669699 QDGFQKZPGBNGSB-FCHUYYIVSA-N 432.417 4.755 0 1 IJAF COc1ccc([C@]2(c3ccccc3Cl)N[C@H](C(=O)O)Cc3cc(F)ccc32)c(C)c1 962898978 PJUGTYLXCPFIHQ-UPVQGACJSA-N 425.887 4.687 0 1 IJAF Cc1ccc(NC(=O)c2ccc([S@@](C)=O)cc2)cc1Nc1nccc(-c2cccnc2)n1 1911581378 VNGZCEFEHZELSZ-JGCGQSQUSA-N 443.532 4.580 0 1 IJAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CCC5=C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]1(O)[C@@H]2C 2356707397 VTMXTUBZCBSORC-OQFNDJACSA-N 430.629 4.829 0 1 IJAF CC(C)[C@H](C)[C@H](O)[C@H]1O[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@@]1(C)O 2356795398 LYUCRTXGPSLVRS-SEHUTGGGSA-N 446.672 4.708 0 1 IJAF O=C(CSc1ncn[nH]1)N1N=C2/C(=C/c3ccccc3)CCC[C@H]2[C@@H]1c1ccccc1 15973744 LSIJNKFABIXGQN-JTWMBNCASA-N 429.549 4.720 0 3 IJAF CC1(C)[C@H](O)C=C[C@]2(C)[C@@H]3CC[C@]4(C)C(=CC(=O)O[C@H]4c4ccoc4)[C@]3(C)OC(=O)C[C@@H]12 4175501 NCNXULVCMORARX-IYKWLBBZSA-N 440.536 4.505 0 1 IJAF in-vitro COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCC2=CCCCC2)[C@@H]1c1cccs1 9432502 MAQMDHPLLYZZJD-GOTSBHOMSA-N 438.593 4.682 0 1 IJAF O=C(NCC/C=C/c1ccccc1)c1ccccc1CN[C@H]1CCc2cc(O)ccc2C1 13589129 ONWAMWHXBYSLRY-ZYJSVEMRSA-N 426.560 4.873 0 1 IJAF Brc1cc(Br)cc(CNCCCNc2nc3ccccc3[nH]2)c1 28360266 ZTVZIIKZPSBWFX-UHFFFAOYSA-N 438.167 4.680 0 1 IJAF CCCC(=O)N[C@@H]1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21 29038735 KVDPUCCGORKFOD-HSZRJFAPSA-N 448.636 4.565 0 1 IJAF Cc1ccccc1-c1ccccc1CNc1cnc(-c2ccc(C[C@H](N)C(=O)O)cc2)cn1 40895771 LQRILFQFPLOLRC-DEOSSOPVSA-N 438.531 4.686 0 1 IJAF in-vitro O=C(Nc1cccnc1)c1ccc(-c2cc3ccncc3cc2OC2CCNCC2)s1 45166861 HRMFJFCMTQRFOK-UHFFFAOYSA-N 430.533 4.741 0 1 IJAF Oc1ccc(Br)cc1[C@@H](O)CNCc1ccccc1OCc1ccccc1 45194454 WXRCWZYCAIMTPJ-NRFANRHFSA-N 428.326 4.557 0 1 IJAF CCCCCc1nc(-c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccccc2C)oc1C 82177441 NTGIYUYHSNNPAS-LJQANCHMSA-N 447.583 4.850 0 1 IJAF CC(C)(C)CNc1[nH]nc2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccccc1)C3 84466192 DIAOPXQJRVGNLK-UHFFFAOYSA-N 432.616 4.965 0 1 IJAF CCS(=O)(=O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1CO 115230899 TUVDEBLUMCPVRT-UHFFFAOYSA-N 447.475 4.908 0 1 IJAF O=C1CCCC2=C1[C@H](c1ccccc1Br)N=C(Nc1nc3ccccc3o1)N2 139363396 VUFDFCYCGQYQBF-IBGZPJMESA-N 437.297 4.710 0 1 IJAF Cc1oc2nc(Br)nn2c1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586987071 YXOLSXMQKJQIQE-UHFFFAOYSA-N 447.248 4.525 0 1 IJAF CC(C)(C)OC(=O)N1CCCc2nc3ccc(O)c4c3c(c2CC1)-c1ccccc1C4=O 586988432 RJALDJKONRKUAK-UHFFFAOYSA-N 430.504 4.878 0 1 IJAF O=C1CCc2cc3nc(Cc4csc(-c5ccc(Br)s5)n4)[nH]c3cc2N1 587019186 HCUJLROCPZTDFD-UHFFFAOYSA-N 445.367 4.986 0 1 IJAF CCOC(=O)c1ccc2nc(-c3csc4c3CN(C(=O)OC(C)(C)C)CC4)[nH]c2c1 587032224 QRRVZGBXFUNXEU-UHFFFAOYSA-N 427.526 4.761 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3coc(-c4ccccc4Cl)n3)[nH]c2c1 587061271 TZCIXCCBHAXDAD-UHFFFAOYSA-N 430.917 4.569 0 1 IJAF CC(C)(C)OC(=O)N[C@H](Cc1nc2ccc([C@@H](N)N=O)cc2[nH]1)c1cccc(Cl)c1 587072367 VCGNZSCEVHVXAT-APWZRJJASA-N 429.908 4.749 0 1 IJAF CCCc1c(O)ccc2c1O[C@](C)(c1nnn(-c3cccc4ncccc34)c1C)CC2=O 587474500 FPXUSMCSSWJHOD-VWLOTQADSA-N 428.492 4.663 0 1 IJAF CCN1C(=O)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(Br)ccc21 587498573 OOYJTUNQMWKCHK-JOCHJYFZSA-N 426.310 4.555 0 1 IJAF COC(=O)C(=O)C[C@@]1(c2ccc(Cl)cc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3 587503762 GKGMERVWCLZYNT-HSZRJFAPSA-N 447.314 4.865 0 1 IJAF COc1cc(C(=O)c2c(C(F)(F)F)[nH]c3c(C(=O)O)cccc23)ccc1OC(F)F 587637549 CMISITPWYIUIOY-UHFFFAOYSA-N 429.297 4.726 0 1 IJAF Cc1ccc(-n2nc(C)c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c2O)cc1 587760053 WVRVWUFPLJKUEH-ODXCJYRJSA-N 430.321 4.720 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](C(=O)c2ccccc2)c2ncc[nH]2)N1 587791702 MNHYJLLBGJJFSC-LWLIDHTLSA-N 428.305 4.553 0 1 IJAF CCOC(=O)[C@@]1(c2ccc3c(c2)CCCC3)N[C@H](C)Cc2ccc(F)c(Br)c21 587797140 LVYWXJPYHBKYLU-FATZIPQQSA-N 446.360 4.808 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1nc2ccccc2c(=O)n1CC 587858950 DTFAJEUNGVADND-UHFFFAOYSA-N 429.307 4.975 0 1 IJAF CC(=O)Nc1cc(F)ccc1-c1csc(-n2c(O)cc(-c3cccc(F)c3)c2O)n1 587946683 YWMHCNNBAVBMKB-UHFFFAOYSA-N 427.432 4.916 0 1 IJAF C=CC(=O)N(C)c1ccccc1OCc1nnc(S[C@H]2C=CCCC2)n1-c1cccnc1 621478273 LOKMBPQGHITWKI-IBGZPJMESA-N 447.564 4.591 0 1 IJAF CCNc1cc(-c2ccc(N(Cc3ccsc3)C(=O)c3ccc(O)cc3O)cc2)ncn1 653663043 DREXUYNNNRVBIP-UHFFFAOYSA-N 446.532 4.895 0 1 IJAF Cc1ccc([C@]2(c3ccsc3)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962658441 COVOGGKITDZKKI-FTJBHMTQSA-N 428.557 4.995 0 1 IJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](c2cccc(N)c2)(c2ccc(OC)c(OC)c2)N1 962950379 MSUDXENOKWRUAT-HRFSGMKKSA-N 427.548 4.984 0 1 IJAF CN1C(=O)C[C@H]2CN[C@H](CC3(NC(=O)OC(C)(C)C)CCCCCC3)c3cccc1c32 963031892 RSFMOTUEWUIGPU-PKOBYXMFSA-N 427.589 4.789 0 1 IJAF N[C@@H]1C[C@H](C2CCCCC2)CC[C@]12N[C@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963170546 AAAHOIDCAPELLE-YFPSAGDSSA-N 444.925 4.861 0 1 IJAF CCOC(=O)c1c(C)ccnc1-c1ccc([C@@H]2N[C@@H](C)Cc3c(OC)ccc(OC)c32)cc1 963604700 DYNBXWZOQAAPRD-QLXKLKPCSA-N 446.547 4.875 0 1 IJAF Cc1nnc(NC(=S)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)s1 1772587746 TXHBWQABUBILJP-UHFFFAOYSA-N 427.946 4.996 0 1 IJAF C[C@H](NC(=O)c1cn[nH]c1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@H](F)C2)cc1 1772592314 IZYJUJWUJSKHMW-SSOJOUAXSA-N 448.542 4.716 0 1 IJAF Oc1nc2ccccc2n1[C@H]1C[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl)C1 1772622264 PXELYOPIRHQADC-SHTZXODSSA-N 443.898 4.552 0 1 IJAF COc1ccc(-c2nc(Cl)cc(Nc3ccc(NC(=O)CN4CCCC4)cc3)n2)cc1 1857650739 MNGWBHNBSLCXPH-UHFFFAOYSA-N 437.931 4.584 0 1 IJAF CCCC[C@@H](Oc1ncc(-c2ccccc2)cn1)c1ccc(C(=O)NCCC(=O)O)cc1 1857652378 NDQMRELOMFIYCD-JOCHJYFZSA-N 433.508 4.658 0 1 IJAF COc1cc(-c2ccc(OCCN3CCCC3)cc2)c(OC)c(O)c1-c1ccc(O)cc1 1857760573 ZKPXQFSDKKOHPP-UHFFFAOYSA-N 435.520 4.924 0 1 IJAF CC=C(C)C(=O)O[C@@H]1C=C(C)CCC=C(C)C[C@@H]2OC(=O)[C@@](C)(OC(=O)C(C)=CC)[C@H]21 2356751166 MPNMAUIFXAJHFI-VWEIPLKFSA-N 430.541 4.751 0 1 IJAF CCCCCCC1=NO[C@H](c2ccc(OCC)cc2)[C@H]1C(=O)NC[C@H](O)c1ccccc1 4275101 LNTWNLNDSJOINW-CCDWMCETSA-N 438.568 4.949 0 1 IJAF CCCCCc1cc(OC)c(OC(=O)c2c(CCC)cc(O)cc2OC)c(O)c1C(=O)O 14685117 FUQNKYILTGFJSB-UHFFFAOYSA-N 446.496 4.718 0 1 IJAF biogenic Cc1cc(Cl)cc(CCCOc2ccc(Cl)cc2)c1OC[C@@H]1C[C@@H](O)CC(=O)O1 26748363 WOPSRIFAQSBBPY-QUCCMNQESA-N 439.335 4.759 0 1 IJAF COc1ccccc1[C@H](CNC(=O)Nc1ccc(C)cc1)N1CCN(c2ccccc2)CC1 28522858 UFFBLRLCUOZSBD-VWLOTQADSA-N 444.579 4.689 0 1 IJAF COc1cc2ccc(=O)oc2c(OC)c1OC[C@@H]1C(C)=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C 31459499 KGVZBKUYBZGQCZ-YMIBRCGYSA-N 442.552 4.959 0 1 IJAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC1CCN(C)CC1 34800099 ZLQLCQDRTGSFPU-UHFFFAOYSA-N 430.911 4.895 0 1 IJAF CC(C)[C@H](CO)Nc1nc(NCc2ccc(-c3cccnc3)cc2)c2ncn(C(C)C)c2n1 40864179 IYXZIWWZTOYESX-NRFANRHFSA-N 445.571 4.510 0 1 IJAF CSc1nc2ccc(NC(=O)/C=C/c3ccccc3)cc2c(=O)n1Cc1ccccc1 49073445 CLUSJXSTPWYKAM-NTCAYCPXSA-N 427.529 4.819 0 1 IJAF CCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccc5[nH]ncc5c4)n3)cc2)CC1 63540039 ASOBSKNWRJNQBK-UHFFFAOYSA-N 448.962 4.635 0 1 IJAF O=C(O)[C@@H]1CSc2c(-c3cccc(C(F)(F)F)c3)c(COc3ccccc3)cc(=O)n21 71329275 WWLHRSPCLPQDSF-KRWDZBQOSA-N 447.434 4.845 0 1 IJAF C[C@H](CNc1ncnc2c1nc(-c1cccc(O)c1)n2C[C@H]1CCCO1)c1ccccc1 82187850 UFLADOCUYCFXQL-DYESRHJHSA-N 429.524 4.594 0 1 IJAF CC(=O)N1CCC([C@@H]2N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)CC1 84690999 LWTCFFYHTFIAEA-NOZRDPDXSA-N 439.563 4.745 0 1 IJAF O=C(Nc1cccc(Cl)c1)[C@@H]1CCc2ccccc2N1S(=O)(=O)c1ccccc1F 95563793 IAEHCQDRNLEWLL-FQEVSTJZSA-N 444.915 4.628 0 1 IJAF Nc1nc(-c2ccc([C@H]3NC(=O)c4ccccc4N3)cc2)cc(-c2ccccc2Cl)n1 96909920 MPWWUIMEPVJSHY-JOCHJYFZSA-N 427.895 4.900 0 1 IJAF C[C@@H]1C[C@H](N)CN(c2ccncc2Nc2cccc3cnc(-c4c(F)cccc4F)nc23)C1 116904134 ODHWZXUUXOFUQZ-WBVHZDCISA-N 446.505 4.887 0 1 IJAF CCNC(=O)COc1cccc([C@@H](C)Nc2cc(-c3ccc4ccn(C)c4c3)nc(C)n2)c1 142800815 JSDPKTVDSGMIDW-QGZVFWFLSA-N 443.551 4.632 0 1 IJAF O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4cccc(Cl)c4[nH]3)ccnc2N1 150330521 WGOAGRVDPBMCKW-ONTIZHBOSA-N 444.878 4.930 0 1 IJAF COC(=O)[C@@]1(c2ccccc2)CCc2nc3ccc(O)c4c3c(c2C1)-c1ccccc1C4=O 586991982 LTGUEVPYOBONDR-NDEPHWFRSA-N 435.479 4.752 0 1 IJAF Fc1cnc(Br)c2[nH]c(COc3ccccc3C3SCCS3)nc12 587039743 FJVCZPBPQHXPPU-UHFFFAOYSA-N 426.336 4.917 0 1 IJAF O=C(O)Cc1c(-c2ccc(I)cc2)[nH]c2cc(Cl)c(F)cc12 587630659 OMJHITRZBDYNRB-UHFFFAOYSA-N 429.616 4.859 0 1 IJAF O=C(CCn1nc(C(F)(F)F)c(Cl)c1C1CC1)n1ncc2ccc(Cl)cc2c1=O 587652143 XDABWTLSEYKRKS-UHFFFAOYSA-N 445.228 4.527 0 1 IJAF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(Br)cc1O 587676059 DZKBCILYFRAJAI-WNWIJWBNSA-N 445.126 4.689 0 1 IJAF COc1c(Br)cccc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587677346 KOIYNORGTGAPFH-ABKXIKBNSA-N 429.127 4.983 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(c2ccc(F)c(F)c2)N1 587726351 WOSBZQOCHZOVIM-OVWNDWIMSA-N 428.248 4.509 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ncc(F)cc2Br)N1 587736449 VYEMKYWUVUCHCP-VPTHRUTESA-N 432.106 4.683 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCCN(C(=O)OC(C)(C)C)C2)N1 587769842 ZNHMVYNCSMDPAY-XCLFUZPHSA-N 427.358 4.739 0 1 IJAF COc1ccc(-c2ncc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cn2)cc1 587772721 GJHHOKCGHYABNU-FKIZINRSSA-N 428.305 4.677 0 1 IJAF CC(C)CC(=O)[C@@H]1C(=O)CC(C)(C)C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587822470 KRKBHFJPZFURBQ-IIYZAJTGSA-N 438.381 4.938 0 1 IJAF CCC[C@]1(c2cc3ccc(O)cc3oc2=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587838078 AEZYNUUPSGFEQP-AMXDTQDGSA-N 446.316 4.978 0 1 IJAF CCOC(=O)[C@H](C)[C@@]1(c2cccs2)N[C@H](C)Cc2cc(Br)c(F)cc21 587845408 FANLNESUDAUJSS-UYSIFFEZSA-N 426.351 4.627 0 1 IJAF CCS(=O)(=O)c1c(Cl)cccc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587845524 BGSWDYQLUUAUAT-BTDLBPIBSA-N 446.769 4.659 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1-c1cc(C(F)(F)F)nc(-c2ccncc2)n1 587870571 DCAHEEPKCMQIPU-UHFFFAOYSA-N 429.377 4.948 0 1 IJAF NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4ccccc4)c(F)c3)c2)c1 653864116 FAXTZZOTGNINDX-UHFFFAOYSA-N 441.462 4.818 0 1 IJAF O=C(O)c1csc([C@H]2CC[C@H]3[C@H](C[C@@H](O)[C@@H]3CCCCCOc3ccccc3)O2)n1 653905739 ITJGRSUVRVMJDN-FLTCSQOGSA-N 431.554 4.698 0 1 IJAF Cc1cc(C)c2c(c1)[C@@]1(c3ccc4c(c3CCN1C(=O)OC(C)(C)C)NCCC4)[C@@H](N)CC2 961778804 SOBKAQUGRWCXQT-CUBQBAPOSA-N 447.623 4.972 0 1 IJAF O=C(O)c1cccc2c1CCN[C@@H]2c1ccccc1OCc1ccc(Br)cc1 963127985 YWNLIRFVEPNTMC-QFIPXVFZSA-N 438.321 4.961 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(c1cccc(F)c1)c1cccc(OC(C)=O)c1 963612548 SCUCBAJUQYZKDJ-YHAMSUFESA-N 435.495 4.594 0 1 IJAF CCCN1C[C@@H]2CC[C@H](C1)C21c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963862568 CCJUUMGOOUZJCZ-LMIWJHFDSA-N 442.600 4.579 0 1 IJAF CC(C)n1cc(-c2ccc(NC(=O)N=c3cc(C(C)(C)C)o[nH]3)cc2)c2c(N)ncnc21 1857535125 MBINGQNMLXZAIU-UHFFFAOYSA-N 433.516 4.613 0 1 IJAF O=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)CCc1ccccc1 1857597661 VQZWQYMHZNOULD-UHFFFAOYSA-N 441.574 4.704 0 1 IJAF O=C(O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(C(F)(F)F)cc3)n2)cc1 1857597731 IYQUBHGLIAOIAU-UHFFFAOYSA-N 433.411 4.912 0 1 IJAF O=C(Nc1ccc2c(c1)OCO2)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(C=Cc2ccccc2)cc1 1857742192 VIJBDYLSFVMFRH-QXSURTEESA-N 439.515 4.557 0 1 IJAF CN(C)CCn1cnc2c(Cl)c3c(Nc4cccc(Br)c4)ncnc3cc21 13746786 ZPJWMBTXUODZPM-UHFFFAOYSA-N 445.752 4.701 0 1 IJAF Cc1cc(NC(=O)c2ccc(CO)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C 40379390 FPNVACRGKKELKU-UHFFFAOYSA-N 427.932 4.673 0 1 IJAF O=C(C[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)[C@H]1CCOC1 100638897 LAONVILSDFCMPY-VWPQPMDRSA-N 427.585 4.787 0 1 IJAF CC[C@H](C)C(=O)N(C)c1cc(C(=O)N[C@H](C)c2cnccn2)cc(-c2ccc(C)cc2)c1 142978127 BLZQWRAKNOTFBP-RBUKOAKNSA-N 430.552 4.952 0 1 IJAF O=C(O)c1cc(F)cc2nc(-c3cccc(Nc4nc(-c5ccccn5)cs4)c3)[nH]c12 587021544 OWJLWGKEMPOMSE-UHFFFAOYSA-N 431.452 5.329 0 1 IJAF CN(C)S(=O)(=O)c1ccc2[nH]c(-c3ccc(OCc4cccc(Cl)c4)cc3)nc2c1 587071733 QHNAJIPYXLTKIT-UHFFFAOYSA-N 441.940 4.713 0 1 IJAF FC(F)(F)COc1nc(C(F)(F)F)ccc1-c1nc2cnc(Br)cc2[nH]1 587090926 CCOPLNBDNSPUCX-UHFFFAOYSA-N 441.129 4.742 0 1 IJAF CCOc1ccccc1[C@](N)(c1nc2c(Cl)c(Br)cnc2[nH]1)C(F)(F)F 587092964 PNAZAXUYMONKJY-HNNXBMFYSA-N 449.658 4.537 0 1 IJAF CC(C)(C)OC(=O)N1C[C@@H](c2nc3cc(Br)c(F)c(F)c3[nH]2)C(F)(F)C1 587133114 XNUPEDHMLDBUHM-ZETCQYMHSA-N 438.219 4.573 0 1 IJAF COC(=O)c1ccc2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)[nH]c2c1 587165899 OZMVCRGYSNBXJK-UHFFFAOYSA-N 441.466 4.826 0 1 IJAF O=C1c2ccccc2-c2cc(-c3ccc(N4CCCS4(=O)=O)cc3)nc3cccc1c23 587209884 WCHPPLCEPPNOLU-UHFFFAOYSA-N 426.497 4.653 0 1 IJAF COc1cccc(-n2cc([C@]3(C)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)cn2)c1 587342780 PSLRCLMIQDXBQW-AHWVRZQESA-N 444.462 5.000 0 1 IJAF C[C@@]1(c2cc(I)ccc2N)CC(=O)c2ccc3c(c2O1)CCCC3 587503123 HGJGGPPYNKAWHZ-FQEVSTJZSA-N 433.289 4.633 0 1 IJAF COC(=O)[C@H](C)[C@]1(c2cccc(Br)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587505697 VHLHFXMQLFCHLQ-PSLXWICFSA-N 443.337 4.998 0 1 IJAF Cc1ccc(-c2nn3ccnc(O)c3c2[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587525514 MQXCTTAHYMFBCD-NRFANRHFSA-N 425.488 4.996 0 1 IJAF CC(=O)[C@]1(c2cccc(C(F)(F)F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587546255 ITPGMQXLHHXFNF-SIKLNZKXSA-N 428.362 4.857 0 1 IJAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](c3ccc4c(O)nc(O)nc4n3)CC[C@H]12 587561409 QFIUDUBDAAOIHD-QMROZVMCSA-N 437.584 4.923 0 1 IJAF O=C(O)CCn1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587580901 ZXWYACZFFRDGFP-RDGATRHJSA-N 429.428 4.525 0 1 IJAF C[C@@H]1CC2(C[C@@H](C)N1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587582535 MDNCFMOTKJPNMR-QINHECLXSA-N 439.508 4.901 0 1 IJAF CCOC(=C[C@@]1(C(F)(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21)OCC 587700353 ASFNFIUMSVCYSL-QLJPJBMISA-N 426.248 4.794 0 1 IJAF CC(=O)OC[C@@]1(c2ccc(Cl)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587705586 YVAFFANUILYRDW-WLRWDXFRSA-N 426.713 4.583 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1ccc(-c3ccccc3)cc12 587789675 BGNZGPDVMAFZJN-ZAMGYDSWSA-N 437.312 4.985 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H]1CCN(Cc2ccccc2)C1 587863948 UOHFOLQZFOUJOH-KRWDZBQOSA-N 429.442 4.740 0 1 IJAF COc1ccccc1CC(=O)c1nc2c(OC(F)(F)F)cc(Br)cc2[nH]1 587931319 SDDNLXBRXGRYAF-UHFFFAOYSA-N 429.192 4.658 0 1 IJAF CCOC(=O)N1CCN(c2ccc(C(=O)c3cc4ccc(N(CC)CC)cc4o3)cc2)CC1 653866697 GNAMXZGJNMKKOF-UHFFFAOYSA-N 449.551 4.789 0 1 IJAF Cc1c([C@]2(C)NCCc3c2c(C(C)C)nn3C)cnc2cc(-c3ccc(Cl)cc3)nn12 962918413 IQKAPAMPHRPYGT-DEOSSOPVSA-N 434.975 4.624 0 1 IJAF COc1cccc2c1[C@]1(C(=O)[C@@H](c3ccccc3)O2)c2c(F)cccc2C[C@H]2CCCN21 963092846 AOVAJLNJLFQYEE-JRLVAEJTSA-N 429.491 4.801 0 1 IJAF CNC(=O)c1cc(-c2nccc3c(Nc4ccc(F)c(C(F)(F)F)c4)c(N)oc23)ccn1 1857768889 JAPMHNSGCSRBIF-UHFFFAOYSA-N 445.376 4.733 0 1 IJAF COc1cc(Nc2nc(Nc3ccc4[nH]ccc4c3)nnc2Cl)cc(OC)c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c1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H](C)CN(C)C)cc1 768017 NAGKZPASFFPYPJ-XORNHQRDSA-N 427.976 4.622 0 1 IJAF O=C1C[C@H](c2ccc(Cl)cc2)C2(C(=O)NC(=S)N=C2O)[C@@H](c2ccc(Cl)cc2)C1 1662047 XQXNKCUGTQWTRM-IAGOWNOFSA-N 447.343 4.581 0 1 IJAF CCC1(CC)C(=O)N(C(=O)NCc2cccc3ccccc23)[C@H]1Oc1ccc(C(=O)O)cc1 27205217 WQSZIJMZHYFXJA-DEOSSOPVSA-N 446.503 4.801 0 1 IJAF COc1ccc(C2([C@@H]3c4cc(OC)c(OC)cc4CCN3C)SCCCS2)cc1O 31871039 QYICIXLISYZRKO-QFIPXVFZSA-N 447.622 4.670 0 1 IJAF CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@@H](CN1CCCCC1)CC3=O 45315298 SYEAIRZPSIFDMY-QGZVFWFLSA-N 437.536 4.749 0 1 IJAF Cc1cccc(-c2nn(C(=S)Nc3ccccc3)cc2-c2ccc3nc(C)nn3c2)n1 72127912 KOGHAWGEVSKBMS-UHFFFAOYSA-N 425.521 4.517 0 1 IJAF O=C(Nc1ccccc1)c1ccc(OCCCN2CCCC2)cc1OCc1cccnc1 72179550 XFCYMZZCMMPFCX-UHFFFAOYSA-N 431.536 4.778 0 1 IJAF CC(C)Cc1nc2c(NCc3cccc(C(F)(F)F)c3)ncnc2n1C[C@@H]1CCCO1 82178946 GJFJXWDZNRZTRF-KRWDZBQOSA-N 433.478 4.835 0 1 IJAF COCCn1c(C[C@@H](C)c2ccccc2)nc2c(NCCc3ccccc3F)ncnc21 82180916 TWXKKZKFJKKWNS-GOSISDBHSA-N 433.531 4.613 0 1 IJAF Cc1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)n1 103277573 GPPDVPAWEZWMNA-UHFFFAOYSA-N 430.942 4.758 0 1 IJAF CC1(C)[C@H]2CC[C@H](CNc3ccc(S(=O)(=O)NCC4CC4)c(C(F)(F)F)c3)[C@H]1C2 146156184 WIOBQDROHPAXLL-HLLBOEOZSA-N 430.536 4.878 0 1 IJAF Fc1ccc(-c2csc3nc(N4CCC(COCCN5CCCC5)CC4)ncc23)cc1 146648386 KOOFHOQSWDUGIB-UHFFFAOYSA-N 440.588 4.826 0 1 IJAF C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cncc(Cl)c1)c1ccc(C(=O)O)cc1 168582946 SCCXAUKSIRDSDO-NSHDSACASA-N 432.263 4.765 0 1 IJAF CCOC(=O)c1ccc(O[C@H]2CC[C@@H](NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1 261158055 QHYUQXHPYHFNDN-QPBQURJRSA-N 440.584 4.821 0 1 IJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(C(F)(F)F)cc2C(F)(F)F)N1 299869241 UIVJMMXTXJOSOR-JKSUJKDBSA-N 428.332 4.894 0 1 IJAF C[C@@H]1[C@H](NC(=O)c2cnc(N3CCCCC3)nc2-c2ccc(C#N)cc2)C[C@H]2C[C@H]1C2(C)C 299878281 ITNUVARRIPRVFK-RMVZNSSTSA-N 443.595 4.806 0 1 IJAF N[C@@H](Cc1cccc(Br)c1)c1nc2cc(Br)cc(Cl)c2[nH]1 586984247 PCDGIBXCPQOILX-LBPRGKRZSA-N 429.543 4.984 0 1 IJAF O=C(Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2)NCc1ccc(Cl)cc1 586984790 BHCAXKSBTWOBLL-UHFFFAOYSA-N 428.875 4.664 0 1 IJAF Cn1cc(-c2ncc(-c3nc4cc(OC(F)(F)F)c(Br)cc4[nH]3)s2)cn1 587022495 ZQWSJKJAHUEPON-UHFFFAOYSA-N 444.236 4.748 0 1 IJAF Nc1ncc(-c2cccc(-c3nc4cc(C(F)(F)F)cc(Br)c4[nH]3)c2)cn1 587254137 GWOZFENXRWMMLW-UHFFFAOYSA-N 434.219 5.050 0 1 IJAF Cc1ccc(C(=O)N2CCC3(CC2)Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)cc1 587342694 GNXWEQAYYFJEBA-DEOSSOPVSA-N 445.490 4.874 0 1 IJAF Cc1cc(I)cc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1N 587507083 RJSITYNCMKNFSO-OAQYLSRUSA-N 447.316 4.941 0 1 IJAF CS(=O)(=O)c1ccc([C@@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587531238 JVHGIPVIQGALMN-SANMLTNESA-N 432.541 4.878 0 1 IJAF COc1ccc(Br)cc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587676854 GHCFGGCCRKOZPJ-HUTHGQBESA-N 429.127 4.983 0 1 IJAF COc1cc(OC)c2cc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cnc2c1 587778184 KYZKIJJWFBKVSH-WIUDPPPLSA-N 431.305 4.777 0 1 IJAF Cc1nc(-c2cnccn2)sc1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587853213 POWVTHBDCVSSKP-OVWNDWIMSA-N 433.350 4.608 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(F)cc1Br 587869057 ZSWFVIJCSJZZOK-UHFFFAOYSA-N 444.182 4.563 0 1 IJAF COc1ccc2c(c1OC)[C@@]1(C=C(c3cccc(O)c3)Oc3cc(O)ccc31)N(C)[C@@H](C)C2 962645399 ZPAGLRMVOVOYBH-OQRWROFFSA-N 445.515 4.669 0 1 IJAF COc1ccc2c(c1OC)[C@@H](c1cccc(OC(C)C)c1)N(C(=O)c1ccccc1N)CC2 963154671 LLHLACIPWJKZIH-RUZDIDTESA-N 446.547 4.861 0 1 IJAF CC(C)(C)C(=O)C[C@]1(C(F)(F)F)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963182424 OXGUCCDTLLGGSI-WBMJQRKESA-N 445.787 4.721 0 1 IJAF CCc1c(O)c(=O)ccn1Cc1cc2ccc(OCc3cccc(Cl)c3)cc2oc1=O 1857573977 BWEKGMKJNYVSMB-UHFFFAOYSA-N 437.879 4.503 0 1 IJAF CC(C)[C@@H](Cc1nnc(NS(=O)(=O)c2cc(F)cc(F)c2)s1)c1cccc(F)c1 1911585710 KRNZQAQFIHQJIO-QGZVFWFLSA-N 441.500 4.739 0 1 IJAF CC(C)[C@@H](C)[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356514936 SBSXXCCMIWEPEE-JUIDVBMDSA-N 448.688 4.835 0 1 IJAF COc1ccc(CCNC(=O)c2c(C(C)(C)C)noc2-c2ccccc2OC)cc1OC 776335 LQJLBBNJPQMRHE-UHFFFAOYSA-N 438.524 4.637 0 1 IJAF CN(C)CCOCCc1cccc2[nH]c(-c3nc(CCc4ccc(Cl)cc4)no3)cc12 36311431 LUEVEHTZMJITHX-UHFFFAOYSA-N 438.959 4.777 0 1 IJAF C[C@@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@@H]1CCCN(C(=O)Oc2ccccc2)C1 45261110 DHPVHQFCJDYBNK-RTBURBONSA-N 442.523 4.527 0 1 IJAF CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3O 64624761 OESDJUYDQFBVDE-AXVIHTDSSA-N 434.661 4.589 0 1 IJAF in-vitro Cn1nc(-c2ccc(Cl)cc2)cc1C(=O)N[C@@H]1CCCc2c1cnn2-c1ccccc1F 66157102 ZRBMIWLPPDCMKU-LJQANCHMSA-N 449.917 4.873 0 1 IJAF COc1cccc(S(=O)(=O)N[C@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)c1 73197429 UMAHAUSOJHOECT-VAFBSOEGSA-N 441.593 4.604 0 1 IJAF CC(C)CN(CCNC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)CC(C)C 82064791 UBJAUMXEQRRUDH-NRFANRHFSA-N 425.658 4.580 0 1 IJAF O=C(NCCC1=CCCCC1)[C@H]1CCCN(C(=O)c2csc(Nc3ccccc3)n2)C1 82081312 DIPIVZVNHOWFLE-IBGZPJMESA-N 438.597 4.746 0 1 IJAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2cccc3ccccc23)N(C(=O)c2ccco2)C1 82198146 FXYPRKYJCDBHPM-NOXFTYBFSA-N 434.536 4.710 0 1 IJAF C[C@@H]1C[C@H](N)C[C@H](c2ccncc2CC(=O)c2nc(-c3ccc(O)cc3F)ccc2F)C1 96177682 CLAWKIFKCKVPSW-UXLLHSPISA-N 437.490 4.784 0 1 IJAF COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(Cc3cccc(Cl)c3)[C@H]21 169341831 SGVWRPXMGFQPSP-QFIPXVFZSA-N 434.879 4.672 0 1 IJAF O=C(NC[C@H](c1ccc(Cl)cc1)N1CCCOCC1)c1cccc(Cl)c1Cl 207613368 MPOFGLYUVACDSY-GOSISDBHSA-N 427.759 4.840 0 1 IJAF Clc1ccccc1[C@@H]1C[C@@H](c2cccc(I)c2)N=C2N=NNN21 213604536 GVFSBTDBBVSQDV-GJZGRUSLSA-N 437.672 4.674 0 1 IJAF CC1(C)OC(=O)C=C[C@]2(C)[C@@H]3CC[C@]4(C)C(=CC(=O)O[C@H]4c4ccoc4)[C@]3(C)C(=O)C[C@@H]12 238748844 YZZFROHUVGUEKN-DHQATEERSA-N 438.520 4.713 0 1 IJAF CN=c1nc(Nc2cccc(C(N)=O)c2)c2sc(-c3ccc(C(F)(F)F)cc3)cc2[nH]1 473086877 IJWAPRANZDLCQP-UHFFFAOYSA-N 443.454 4.683 0 1 IJAF CCCCC[C@@H]1NC(=O)/C(=C/c2cc(Br)c(OC)c(Br)c2)O1 473154514 IERXTATVFAZGRS-RNQWEJQRSA-N 433.140 4.614 0 1 IJAF O=S(=O)(/C=C\c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1)c1ccccc1 586924154 JKBQFNJKFLDVSD-SREVYHEPSA-N 447.232 4.669 0 1 IJAF Cc1ccc2c(ccc3nc([C@]4(NC(=O)OC(C)(C)C)[C@H]5CCCO[C@@H]5C4(C)C)[nH]c32)n1 587238611 FDCPCZIUISMHJT-RGIAPHJHSA-N 436.556 4.975 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CCCC[C@@H]1S(=O)(=O)c1ccc(C)cc1)CC2=O 587488963 UCFFLEIZHZFDOC-LADGPHEKSA-N 428.550 4.774 0 1 IJAF CCOC(=O)CCC[C@@]1(C(F)(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587706208 PGKCSFFFVUSOAO-MGPLVRAMSA-N 426.248 4.613 0 1 IJAF CC(=O)Nc1cccc(C(=O)C[C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587744195 QZBYTINWFHGSSJ-XUSGNXJCSA-N 433.321 4.569 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(=O)NC2C3CC4CC(C3)CC2C4)N1 587746907 IWHRMAKXGYTEJJ-GNJQKNNWSA-N 449.408 4.669 0 1 IJAF Oc1cc(-c2ccc(Br)cc2)c(O)n1-c1cnc(Cc2ccc(F)cc2)nc1 587945487 METAAYQAOHDFDO-UHFFFAOYSA-N 440.272 4.838 0 1 IJAF C=CC(=O)N(C)c1cccc(OCc2nnc(S[C@H]3C=CCCC3)n2-c2cccnc2)c1 621478319 OHSQUUPHOIMELV-NRFANRHFSA-N 447.564 4.591 0 1 IJAF CCNC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC4CCCCC4)nc3)C2)cc1 1772639475 HLUKSXWXECATJD-NTKDMRAZSA-N 437.584 4.690 0 1 IJAF COc1cc(N(Cc2ccc3ccccc3c2)CC2CC2)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O 1772649953 HWKBEZSTQYIRCG-VXKWHMMOSA-N 430.504 4.563 0 1 IJAF CC(=O)c1cccc(N=c2ccnc(SCC(=O)c3ccc(C(F)(F)F)cc3)[nH]2)c1 1857598511 PETKPQNYZSODLC-UHFFFAOYSA-N 431.439 4.839 0 1 IJAF COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-c3ccnnc3)o2)cc1OC 1857601794 AFXYRPLAVTVMAK-UHFFFAOYSA-N 444.369 4.776 0 1 IJAF C[C@@H]1CN=C(C(=O)[C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC[C@H]5C(=O)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C1 2356607096 AAYKNQSAVBPQIG-XUXIZXLNSA-N 427.629 4.871 0 1 IJAF COc1ccc(CCN(Cc2cccs2)S(=O)(=O)c2ccc(C)c(C)c2)cc1OC 201466816 IWZIGRBNGAPXNS-UHFFFAOYSA-N 445.606 4.816 0 3 IJAF CC[C@H](C)[C@H](CO)NC(=O)c1c(-c2ccc(OC)cc2)noc1-c1ccc(Cl)cc1F 774196 AJVZUMJUNUIJJH-DJJJIMSYSA-N 446.906 4.947 0 1 IJAF CC(C)(C)c1noc(-c2cc(Br)ccc2F)c1C(=O)N[C@@H]1CCCC[C@H]1O 775494 CWGZEDUBEUATQP-HUUCEWRRSA-N 439.325 4.574 0 1 IJAF Cc1c(F)cccc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1 838555 MYLORHMOQIOMFF-UHFFFAOYSA-N 440.478 4.792 0 1 IJAF CCCCCCc1nc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)no1 29553602 SSPHDGKJKYUCEM-UHFFFAOYSA-N 426.542 4.687 0 1 IJAF CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C 38210274 PDOBRXPSYHWYSM-ZCELLLCBSA-N 430.629 4.574 0 1 IJAF O=C1OCC2=C1[C@@H](c1cc(C(F)(F)F)cc(Cl)c1F)c1cc3c(cc1N2)OCO3 40849090 SPBZDJZDZJDAOU-OAHLLOKOSA-N 427.737 4.595 0 1 IJAF Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCC[C@H]3O)CC2)nc1 40896686 DVGFVGFAANTCRO-JOCHJYFZSA-N 448.592 4.776 0 1 IJAF C[C@H]1CN(C(=O)c2ccc(-c3ccccc3)cc2F)CCN1C(=O)c1ccc2cc[nH]c2c1 49032776 ZHYKRLFGIKQQAJ-SFHVURJKSA-N 441.506 4.961 0 1 IJAF O=C(Nc1cccc(Oc2ccnc3ncc(O)nc23)c1)c1cccc(OC(F)(F)F)c1 58554813 GABDCTLWHFPPNH-UHFFFAOYSA-N 442.353 4.674 0 1 IJAF O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)[C@@H](c1ccccc1)N1CCOCC1 71318901 XDSJAVODDBBULW-HSZRJFAPSA-N 434.923 4.583 0 1 IJAF CCCCCNC(=O)[C@H](CCSC)Nc1nc(-c2cccc(NC(C)=O)c2)cs1 82197886 ZPHOZNDXYRHVQE-SFHVURJKSA-N 434.631 4.609 0 1 IJAF CCCOc1ccc(O)c([C@@H](CC(=O)N2C[C@@H](C)C[C@@H](C)C2)c2ccc3c(c2)OCO3)c1 95597271 PUQIPYMVFFGWDP-UEXGIBASSA-N 439.552 4.936 0 1 IJAF COCCNc1nc(OCCc2ccc(OC)cc2)c2c(n1)-c1ccccc1CC2(C)C 95601468 IDWGLPWUGWIJJK-UHFFFAOYSA-N 433.552 4.666 0 1 IJAF Cc1cccc2c1CC[C@@]1(CCc3ccc(-c4cccc(C#N)c4)cc3[C@]13N=C(N)N(C)O3)C2 146794253 VUJFGKUKYCVRTC-URLMMPGGSA-N 448.570 5.000 0 1 IJAF COc1ccc([C@H]2/C=C/CN(Cc3ccco3)[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1 169296491 LMICLSQSEADSPI-OENZFIOVSA-N 434.511 4.958 0 1 IJAF CCOc1ccc2ccccc2c1C(=O)N1[C@H]2CC[C@H]1[C@H](COc1nc(C)cc(C)n1)C2 226045857 XBTKDNSNVTXUPU-ONTIZHBOSA-N 431.536 4.717 0 1 IJAF CC1=CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN[C@@H]4COC(C)(C)O[C@@H]4c4ccccc4)[C@H]3C=C12 504682457 GUHALLWLYNNCQT-AQBZLBRTSA-N 437.580 4.703 0 1 IJAF biogenic CCCCc1cc(=O)oc2cc(OCc3nc4cc(-n5cccn5)c(F)cc4[nH]3)ccc12 586918482 MHMXDCZKRQSWOW-UHFFFAOYSA-N 432.455 4.916 0 1 IJAF Cc1cc2[nH]c(CSc3c(C=O)c(C)nn3Cc3ccc(Cl)cc3)nc2c(C)n1 586967831 FOUCXTFQWFULLC-UHFFFAOYSA-N 425.945 4.886 0 1 IJAF FC1(F)Oc2cc3nc([C@@H](c4ccc(Br)cc4)N4CCCC4)[nH]c3cc2O1 586983914 AOIJNHTUZVFUTL-QGZVFWFLSA-N 436.256 4.832 0 1 IJAF Fc1cc2[nH]c(-c3csc(Nc4cccc5ncccc45)n3)nc2cc1-n1cccn1 587018309 VPDLLSWYSBHTRU-UHFFFAOYSA-N 427.468 5.303 0 1 IJAF CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3ccc(Br)c(F)c3[nH]2)c1 587203852 OVHYJKMICRZMCD-UHFFFAOYSA-N 433.281 4.982 0 1 IJAF CCOC(=O)CNc1ccc(-c2nc3c(C(F)(F)F)cc(Br)cc3[nH]2)cc1 587227090 JRGNBERUEVLILQ-UHFFFAOYSA-N 442.235 4.986 0 1 IJAF CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587232860 CBSFUTMTRKAQHS-DGCLKSJQSA-N 438.322 4.575 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(CCCN(C(=O)c3ccccc3)C2)[C@H]1c1ccc(F)cc1 587346536 RULOKNNWQLCVBI-OZXSUGGESA-N 431.463 4.565 0 1 IJAF COc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1OC(C)=O 587351827 NISIHQZSSZEZCJ-NOZRDPDXSA-N 436.435 4.740 0 1 IJAF CC(=O)Nc1nc(C)c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)s1 587379180 XAOKLTZJELSYGB-XMSQKQJNSA-N 426.469 4.529 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(I)=COc2ccccc21 587469213 LHEVHPHHHXWTTM-HXUWFJFHSA-N 448.256 4.874 0 1 IJAF COc1cc(C)ccc1OCc1nc2cc(Br)c(Br)cc2[nH]1 587564206 ONMCPPIRZPVOLW-UHFFFAOYSA-N 426.108 4.984 0 1 IJAF Cn1cc([C@]2(c3ccc(F)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C=O 587572295 ROTXQAJIWZEDCR-BVAGGSTKSA-N 443.430 4.588 0 1 IJAF CC(C)(C)OC(=O)N1CCC[C@@H]1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587581133 GIFRFIBNOVQIIV-IECBHUPTSA-N 425.481 4.512 0 1 IJAF CC(C)(C)OC(=O)N1CCC[C@@H]([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1 587593506 JYZLGWVFULKYIQ-BXEPQMNJSA-N 439.508 4.760 0 1 IJAF Cn1nccc1C(=O)c1c(-c2ccnn2C)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587627822 KCQNTPQOYAZPCR-UHFFFAOYSA-N 441.335 4.571 0 1 IJAF COc1ccc(Cl)cc1C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587654337 SHZQILIVVLGIHO-UHFFFAOYSA-N 426.806 4.692 0 1 IJAF O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1nc2ccc(Br)cc2[nH]1 587657454 UVMBWYNIHYKUBV-UHFFFAOYSA-N 435.256 4.831 0 1 IJAF CCOc1ccc(-c2nn(CCC(=O)OC(C)(C)C)c(=O)c3ccccc23)cc1OCC 587668900 IEFACHBSHMCTTG-UHFFFAOYSA-N 438.524 4.593 0 1 IJAF COc1ccc(Br)cc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587676856 GHCFGGCCRKOZPJ-XLFHBGCDSA-N 429.127 4.983 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](CCc2cncc(Br)c2)N1 587684823 PRRXJKWEHDOSHZ-QGHHPUGFSA-N 428.143 4.954 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(I)cc2)N1 587739108 UHSVXEIOYKHEPI-FVMDXXJSSA-N 446.101 4.816 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)N1 587763530 ZTZLYWNHUUNATP-MFLXSWDHSA-N 441.385 4.985 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3cccnc3C(=O)O)cc2)N1 587770410 JLLBRYZAEAXTHC-ODXCJYRJSA-N 441.300 4.972 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H]2CCCN(C(=O)OC(C)(C)C)C2)N1 587772471 HQPQFGWQHBXCHB-YEWDVWPNSA-N 427.358 4.811 0 1 IJAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cccc(C)c2[nH]1 587786777 GJAMZVXULCQBMA-UHFFFAOYSA-N 434.448 4.845 0 1 IJAF Cc1nc(N)sc1[C@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587850754 FLRJJMSQBHUNJD-BIBXISHDSA-N 432.362 4.761 0 1 IJAF CN(c1ccc(-c2csc(COc3ccc(F)cc3Cl)n2)cc1)S(C)(=O)=O 587924004 YBSRYRKCKGTHRH-UHFFFAOYSA-N 426.922 4.577 0 1 IJAF CCCCN1C(=O)c2ccccc2N[C@H]1c1nc(C(=O)OC)cc2c1[nH]c1ccccc12 653749391 WVHKQUPNKOJLHO-HSZRJFAPSA-N 428.492 4.869 0 1 IJAF O=C(CCCCCc1cn(-c2ccccc2-c2ccccc2)nn1)NCCc1cccnc1 653766328 MUYWBGVUCXUXRK-UHFFFAOYSA-N 439.563 4.791 0 1 IJAF CC(C)(C)[C@]1(c2ccnc(Cl)c2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962697726 LXVJNGGNJHBEQO-DNVCBOLYSA-N 430.829 4.782 0 1 IJAF CCOc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)O)cc(-c3ccco3)c1)cn2C(C)=O 1857630899 ZJHOKOSGEWRJHN-UHFFFAOYSA-N 432.432 4.911 0 1 IJAF COc1nc2ccccc2cc1-c1cnc([C@@H](N)CCCCCC(=O)c2cnoc2C)[nH]1 1911575351 RVTQYDDCOIFTGY-IBGZPJMESA-N 433.512 4.763 0 1 IJAF CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]3(O)CC[C@H](O)C[C@@]3(O)[C@@H](O)C[C@@]12C 2356524916 GICGORUSJDCUAC-SBANWYPTSA-N 436.677 4.669 0 1 IJAF C[C@@H]1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)C[C@@H](O)C[C@@](C)(O)CO 2356549925 MFJFGVYYYBRESE-ORQHUFSVSA-N 434.661 4.757 0 1 IJAF COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC(C)=O)C[C@@H](C)[C@@H](C)C2 13436608 OVPHXTVCLYBRDV-UONOGXRCSA-N 444.524 4.693 0 1 IJAF biogenic O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3cc(Cl)ccc23)CC1 13731159 KAVXLKNTCZXGHC-UHFFFAOYSA-N 440.950 4.628 0 1 IJAF COc1ccc(CC2=C(c3ccc(Cl)cc3)C(=O)O[C@]2(O)c2ccc(OC)cc2)cc1 13740967 RQUIHRSTPLMWSU-RUZDIDTESA-N 436.891 4.756 0 1 IJAF CC(/C=N/OCCCCN)=C\[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 13809008 IMHYAGZDXDYTDH-OBBHZKPKSA-N 446.676 4.809 0 1 IJAF O=C(N[C@H](CO)c1ccccc1)c1cc(-c2nc(Nc3ccccc3)ncc2C2CC2)c[nH]1 34298623 SKTUYMDUVSQAFW-HSZRJFAPSA-N 439.519 4.556 0 1 IJAF C[C@@H](CC(=O)OC[C@]1(CO)C/C(=C/c2ccc(F)c(Cl)c2)C(=O)O1)CC(C)(C)C 40866299 VFIBVURZVVUFSM-OTHJUGFGSA-N 426.912 4.546 0 1 IJAF CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(-c3cccnc3)n2)cc1 42989648 GBXVVXZXFOFHSU-UHFFFAOYSA-N 431.525 4.813 0 1 IJAF O=C(CO[C@@H](c1ccccc1)c1c(Cl)cncc1Cl)N1CC[C@@H](c2ccccn2)C1 45384467 NKVKGRYIZBXLPJ-HXOBKFHXSA-N 442.346 4.906 0 1 IJAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](C)c1ccc(F)cc1 82210856 CBPRSZDEGVKQKX-DRTZVQJESA-N 430.564 4.536 0 1 IJAF CN(C(=O)Nc1cnc(-c2ccccc2)cn1)C1CCC2(CC1)Cc1ccccc1C(=O)O2 84596293 APWJYBHZNGCNDH-UHFFFAOYSA-N 442.519 4.702 0 1 IJAF O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1ccccc1)N1CCCCCC1 100705332 NVKSVSOCUFBEJP-UHFFFAOYSA-N 432.549 4.726 0 1 IJAF c1ccc(OCCCCCCCCCN2CCN(CCCCN3CCOCC3)CC2)cc1 103184339 VMEHZVIJLHPSIT-UHFFFAOYSA-N 445.692 4.526 0 1 IJAF CSc1ccc(N2C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@@H]2c2ccccc2OC(C)C)cc1 169696309 APNKHTLONHFLJS-RTWAWAEBSA-N 425.550 4.694 0 1 IJAF COc1ccc2[nH]cc(CCn3cc(NC(=O)c4ncoc4-c4cccc(F)c4)cn3)c2c1 201519864 GGIYIXGESBIOLR-UHFFFAOYSA-N 445.454 4.662 0 1 IJAF Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccco3)[nH]c3ccc(Cl)cc23)c1 299841235 YSKHEIVCJQLEOT-UHFFFAOYSA-N 442.924 4.794 0 1 IJAF COc1ccc(N(CCN(C)C)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1 299861439 IFMNGABKTBLAQL-UHFFFAOYSA-N 444.539 4.542 0 1 IJAF CCS(=O)(=O)c1cccc(Cc2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c1 586922653 QWCIOSNCWYTHQC-UHFFFAOYSA-N 436.377 4.985 0 1 IJAF Cc1cc(Cc2nc3cccc(I)c3[nH]2)ccc1Br 586976326 IEJQUMCDUUJZDA-UHFFFAOYSA-N 427.083 4.829 0 1 IJAF Oc1nc(NCc2ccccc2)c2nc([C@@H]3CCCN3Cc3ccc(Cl)cc3)nc-2[nH]1 587074646 BUPQFSCXHLBFSM-SFHVURJKSA-N 434.931 4.613 0 1 IJAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3cccc(C(=O)OC)c3[nH]2)c1C 587166164 ULBXTFQHDQVNCO-UHFFFAOYSA-N 449.482 4.685 0 1 IJAF COc1ccc2nc([C@@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2c1 587218184 HTBFATMYBPQRPA-LJQANCHMSA-N 439.512 4.661 0 1 IJAF O=C(N[C@@H](c1ccccc1)c1nc2cncnc2[nH]1)OCC1c2ccccc2-c2ccccc21 587221664 HAWRCEBTZSQTGU-DEOSSOPVSA-N 447.498 4.981 0 1 IJAF COc1ccc([C@]2(CCN(C)C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587334428 IGDGHWRUGOOSIG-AHWVRZQESA-N 435.495 4.746 0 1 IJAF CC(C)(C)OC(=O)N1CC(F)(F)[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587336441 UCVOJTVRWBAVPJ-AVRDEDQJSA-N 449.425 4.515 0 1 IJAF O=C(O)c1cc([C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c[nH]1 587350845 YLJWGDMLEGCGJV-OZXSUGGESA-N 443.430 4.860 0 1 IJAF CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@]23CC(=O)c2cc(C)cc(N)c2O3)cc1 587411388 IVQTYXIVQMGQNV-CLJLJLNGSA-N 429.472 4.697 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cn2ccc(Br)cc2n1 587545947 UBKWVLQKAJEIHU-NQIIRXRSSA-N 437.249 4.505 0 1 IJAF CCOC(=O)C[C@]1(Cc2cccc(C)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587593005 BQUVTHSCYPMPHT-BVAGGSTKSA-N 432.472 4.597 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Cl)cc2)(c2cncnc2)N1 587696813 FSZWJEIXAFDQQQ-FKIZINRSSA-N 432.724 4.858 0 1 IJAF CCCn1nc(C)cc1[C@@]1(C(F)(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587709902 OOCIKAVOFIZUDU-DYZYQPBXSA-N 434.275 4.843 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C(F)F)(c2ccc(F)cc2)N1 587721847 QKQLMECFVBYIPG-OVWNDWIMSA-N 430.239 4.729 0 1 IJAF COc1cccc([C@]2([C@@H](C)CN(C)C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587743732 XUFJQJKULSZACW-DFFLPILJSA-N 435.381 4.572 0 1 IJAF CSc1ccc([C@]2(CCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587848773 XUUORDXVRZPVAM-YUNKPMOVSA-N 438.362 4.953 0 1 IJAF C[C@H]1CCc2cc(-c3ncnc4cccc(F)c34)ccc2N1C(=O)c1ccc(O)cc1O 653678778 HEZXCHOQRVOWOO-AWEZNQCLSA-N 429.451 4.829 0 1 IJAF Cc1ccnc2c1CCN[C@]2(C[C@H]1CCC[C@@H](C(=O)O)C1)c1cccc(Br)c1 963068399 KQLPFJUAGZWSJS-YGKZAACZSA-N 443.385 4.823 0 1 IJAF CCCC(=O)C[C@]1(C2CC2)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963854064 MOGXSHHVTSUXGG-CLOONOSVSA-N 429.557 4.996 0 1 IJAF Nc1c(C(=O)O)cnn1-c1ccc(C[C@@H](C(=O)c2ccc(F)cc2)c2ccccc2)cc1 1772610291 ONUBFZTVZVBONJ-OAQYLSRUSA-N 429.451 4.501 0 1 IJAF Cc1cccc(C)c1NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1nccs1 1857569951 PSRXRSKMFKEPEN-OAQYLSRUSA-N 446.576 4.540 0 1 IJAF O=C(c1ccco1)N1CCCN(Cc2c[nH]nc2-c2ccc(-c3ccccc3)cc2)CC1 11935654 LSDPXAYIFVEZKE-UHFFFAOYSA-N 426.520 4.685 0 3 IJAF COc1ccc2c(c1)[C@H](n1c(C)ccc1C)C(=O)N2Cc1ccc2c(C)cc(=O)oc2c1 206030713 VKXYDXZRVMHBOH-VWLOTQADSA-N 428.488 4.665 0 3 IJAF COc1ccc(-c2onc(-c3ccc(F)cc3)c2C(=O)N[C@@H](C)C(C)C)c(OC)c1OC 773724 VEYGUEQPBIYXKH-AWEZNQCLSA-N 442.487 4.948 0 1 IJAF COc1ccc(CN[C@@H]2CC(C)(C)Oc3ccc(C(=O)NCc4ccccc4N)cc32)cc1 776643 LAKXBKVOHRZQOT-XMMPIXPASA-N 445.563 4.599 0 1 IJAF COc1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1 1487009 VSEXCRCUHFHFTK-UHFFFAOYSA-N 445.498 4.872 0 1 IJAF Cc1cc(N2C(=O)C(=O)[C@H](C(=O)c3cc4ccccc4o3)[C@@H]2c2cccc(Cl)c2)no1 2256123 PVVYKLJNHUEDGI-PMACEKPBSA-N 434.835 4.539 0 1 IJAF O=C(NC[C@@H]1CCC2(CCN(Cc3cccc(-c4ccco4)c3)CC2)O1)c1ccccc1 12023175 BYAWPLADWXMSQR-DEOSSOPVSA-N 430.548 4.890 0 1 IJAF COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC(C)=O)C[C@@H](C)[C@H](C)C2 13436605 OVPHXTVCLYBRDV-ZIAGYGMSSA-N 444.524 4.693 0 1 IJAF biogenic,in-vitro O[C@H](CN1CCC2(CC1)C[C@H](O)c1ccc3ccccc3c1O2)c1ccc(F)c(F)c1 19376346 PILGVBYEWDKGIX-XZOQPEGZSA-N 425.475 4.502 0 1 IJAF C[C@]12CC[C@]3(C1)[C@H](C[C@@H](OC(=O)c1ccccc1)[C@H]1[C@]3(C)CCC[C@@]1(C)CO)C[C@H]2O 25989934 GRHQTTJLYWYUIY-PVGNFIHFSA-N 426.597 4.978 0 1 IJAF COc1ccccc1-c1ccc2c(-c3nc4c(N5CCN(C)CC5)cccc4[nH]3)n[nH]c2c1 40406206 NYQAYVWQCAKOAI-UHFFFAOYSA-N 438.535 4.534 0 1 IJAF CN1CCN(Cc2cc3cc(NC(=O)/C=C/c4cccc(Cl)c4)ccc3s2)CC1 45229990 MQGZMXNIEQDEHK-VMPITWQZSA-N 425.985 4.954 0 1 IJAF COc1ccc(-c2csc(N[C@@H](CCSC)C(=O)NCc3ccc(F)cc3)n2)cc1 82195344 DVLQDNJYKFRJEP-IBGZPJMESA-N 445.585 4.808 0 1 IJAF Cc1c(CC(=O)Nc2ccc(CC(=O)O)cc2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 95583387 OCTFNVALURDXBB-UHFFFAOYSA-N 447.487 4.953 0 1 IJAF C/C=C/c1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(CCC)c2)c1 169707401 SRDFBAGSEMHUCZ-VPVJOJIASA-N 428.536 4.600 0 1 IJAF Cc1ccc2c3c(cc(-c4ccc(NS(C)(=O)=O)c(F)c4)nc13)-c1ccccc1C2=O 586994658 AZIOTXAHETWMDG-UHFFFAOYSA-N 432.476 4.932 0 1 IJAF Clc1ccc2c(c1)C[C@@H](c1nc3c(Br)cnc(Br)c3[nH]1)O2 587079799 HLAVYWRTBUHVGP-JTQLQIEISA-N 429.499 4.813 0 1 IJAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2cnc3ccccc3c2[nH]1 587109563 YTHOUQWBARMNDA-KRWDZBQOSA-N 446.454 4.656 0 1 IJAF CC[C@H](c1nc2ccc(C(F)(F)F)cc2[nH]1)n1cc(I)c(C)n1 587185285 KAMOLKSASRANER-CYBMUJFWSA-N 434.203 4.691 0 1 IJAF O=C1Oc2ccccc2C(=O)[C@@H]1[C@@H](Cc1cc2c3c(cccc3n1)CC2)c1ccc(O)cc1 587216346 ACWHFJSEKVNSHK-NVQXNPDNSA-N 435.479 4.783 0 1 IJAF C[C@H](NC(=O)C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)c1ccccc1 587336188 MHUULFSEJKDFBA-DTNWAODDSA-N 433.479 4.916 0 1 IJAF COc1cc2c3c(c1)O[C@@](C)(CC[C@](F)(Cl)C(F)(F)Br)[C@@H](C2)C3=O 587422835 VBBKJHFYIUVARF-NZVBXONLSA-N 427.644 4.874 0 1 IJAF CCN1CCC[C@@H]1Cn1c(C)cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C 587576159 HXFGVERNDQSNID-BNAYCWRJSA-N 446.547 4.998 0 1 IJAF O=C(Cc1ccc(Br)cc1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587656996 OXSGXWLGWXWVCK-UHFFFAOYSA-N 437.268 4.848 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(C=O)c2Br)N1 587675718 CTFQTSOWZWINPQ-VVVCHXIZSA-N 427.111 4.787 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Cl)cc2)(c2cnccn2)N1 587705547 YDHZZRJHFNKKTP-YUNKPMOVSA-N 432.724 4.858 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](C2(F)CCN(C(=O)OC(C)(C)C)CC2)N1 587718335 IRLIMSUMSJBKGW-SJCJKPOMSA-N 445.348 4.903 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@H]3CN(Cc4ccccc4)C[C@@H]32)N1 587771286 FVTVPGJOQXTZOT-OCZPFTLSSA-N 429.377 4.860 0 1 IJAF CCOC(=O)[C@H](CC)[C@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587797669 MTWFYLHITBZGQN-UVQUFPMPSA-N 434.349 4.955 0 1 IJAF COc1ccc2cc([C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)c(=O)oc2c1 587839726 GMMPSZGKAGVUSE-WSVYEEACSA-N 432.289 4.501 0 1 IJAF COc1cc2c(cc1OC)[C@@]1(Cc3ccccc3N(C(N)=O)c3ccccc31)N(C)[C@@H](C)C2 962620328 GVXSUPWLWFGNDH-SOKVYYICSA-N 443.547 4.597 0 1 IJAF COc1ccc2c(c1OC)[C@](CC(=O)c1cc(C)ccc1O)(c1ccco1)N(C)[C@@H](C)C2 962634109 PVAOTGLTZOCMFM-QLXKLKPCSA-N 435.520 4.704 0 1 IJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1ccc2cc(Cl)ncc2c1 963150524 VRGKFEMXPHXFQO-RDJZCZTQSA-N 445.928 4.681 0 1 IJAF CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCCCOCCCCc2ccccc2)C1 1772594342 WPCDISAMCIQSPK-XMMPIXPASA-N 435.612 4.547 0 1 IJAF COc1ccc(-n2cc(C(=O)c3c(-c4ccc(Cl)cc4)nc4sccn34)nn2)cc1 1857557987 NRTFOYLPLKTXIF-UHFFFAOYSA-N 435.896 4.537 0 1 IJAF CO[C@]1(C=C[C@]2(C)CC[C@@H]3[C@](C)(CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]43C)O2)OC(=O)C=C1C 2356419971 KOQSFTNOGWIFJZ-MYTJLNBSSA-N 432.601 4.930 0 1 IJAF CCc1ccc2n(-c3ccc(OC)cc3)c(S)c(C(=O)Nc3cc(C)cc(C)c3)[n+]2c1 9443451 CFEBGEHJRYCBKB-UHFFFAOYSA-O 432.569 4.945 0 3 IJAF COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC[C@@H](C)c2ccc(C)o2)CC1 15066020 LDEYAFBKDNJFOY-GOSISDBHSA-N 436.556 4.876 0 3 IJAF CCCCOC1=C(C(=O)O)[C@H](c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21 13473368 XQFQUDHLBQXSGW-QFIPXVFZSA-N 426.465 4.949 0 1 IJAF O=C(CCCN1CCN(c2ccc(F)cc2)CC1)NC1c2ccccc2Oc2ccccc21 13820502 QZJNYIODYHCFSX-UHFFFAOYSA-N 445.538 4.739 0 1 IJAF CN(C)CCCCCNc1c(Br)cccc1Nc1ncnc2ccncc12 29133031 BLPCFKNVCFEYJU-UHFFFAOYSA-N 429.366 4.675 0 1 IJAF C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)Cc3sc(NC(=O)NCc4ccccc4)nc3[C@@H](C)[C@@H]21 33874019 HAYLXMJXGUPQAZ-QFJHPZNGSA-N 439.581 4.718 0 1 IJAF CC(=O)Nc1ccc(Cl)c(Nc2ncc(Br)c(Nc3cc(C)on3)n2)c1 35861613 LVJSAOWCFCPBQM-UHFFFAOYSA-N 437.685 4.635 0 1 IJAF Cc1cccc(C)c1COc1cc(NC(=O)C2CCCCC2)ccc1N(C)S(C)(=O)=O 45285825 FXZGPKSAQKWMLH-UHFFFAOYSA-N 444.597 4.797 0 1 IJAF COc1cc(/C=C2\CCCN3C[C@@H](c4ccc(F)cc4)CON=C23)ccc1-n1cnc(C)c1 68205890 NODMPVOFKZYCDL-UHSICZIDSA-N 446.526 4.935 0 1 IJAF CN(C)CCCCC(=O)Nc1ccc(NC(=O)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 73198489 CECMKPFRICKMHJ-UHFFFAOYSA-N 438.572 4.616 0 1 IJAF C[C@H](C1=NC[C@H](C)CC1)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 95910847 OXSDZAAZDQVKSD-CBSVJGBJSA-N 429.645 4.807 0 1 IJAF biogenic,in-vitro CCSc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@H]2c1cc(OC)c(OC)c(OC)c1 103954891 GHISXRNZHJMWIO-MRXNPFEDSA-N 443.525 4.534 0 1 IJAF CNS(=O)(=O)c1ccc(-c2cnc3[nH]c(-c4c(F)cccc4Cl)cc3c2)c(C)c1 299868392 RHBNYRUSRNELPS-UHFFFAOYSA-N 429.904 4.906 0 1 IJAF Cc1csc([C@@](O)(Cc2nc3ccc(OCc4ccccc4)cc3[nH]2)C(F)(F)F)n1 587092658 ADYRJKXRLIBFDD-FQEVSTJZSA-N 433.455 4.899 0 1 IJAF Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1-c1nc2cc3c(cc2[nH]1)OCC(=O)N3 587121590 GLFZVXOAZTZPSV-UHFFFAOYSA-N 446.410 4.891 0 1 IJAF CC(=O)N1CC[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccc(F)cc2C1 587335126 NXZZVPRLVDUTMY-AHWVRZQESA-N 449.453 4.677 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1cccc(Oc4ncc(Br)cn4)c1)[C@@H](C2)C3=O 587418301 ONFUGZRIZRDJIW-OXJNMPFZSA-N 439.265 4.529 0 1 IJAF COc1cccc([C@@]2(c3c(N)sc4c3CCC4)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587452372 MFDNYRGBCMHGEI-IQGLISFBSA-N 433.529 4.527 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC[C@]13CCN(C(=O)OCc1ccccc1)C3)CC2=O 587475190 MZBLJHLBIRXPFS-FTJBHMTQSA-N 435.520 4.871 0 1 IJAF COc1cc(Br)ccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587541744 UYGTZWBVDXRNIU-GHTZIAJQSA-N 427.250 4.866 0 1 IJAF CC(C)(C)OC(=O)Nc1cnccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576366 GNOOIORGFIXHJX-KNQAVFIVSA-N 434.448 4.837 0 1 IJAF CNc1cccc2c1[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C2=O 587580174 RGCVEIOVBRJLON-UFHPHHKVSA-N 449.462 4.884 0 1 IJAF CCOC(=O)[C@H](Cc1ccccc1C)[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587595179 JQWRCVDYCNIRDB-OSADXMDESA-N 446.499 4.843 0 1 IJAF CCOc1ccc([C@]2(CCCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587596047 MZWBONFJTLZQMP-OZXSUGGESA-N 448.471 4.903 0 1 IJAF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(Br)c1O 587681969 YVEIVCQPFXYOOO-PWJLMRLQSA-N 445.126 4.689 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)c2ccncc2)(C(F)(F)F)N1 587701170 BYUAKPMOIPQFFK-DYZYQPBXSA-N 431.227 4.548 0 1 IJAF CC1=C[C@]2(CC(=O)N1Cc1ccccc1)N[C@H](C)Cc1ccc(F)c(Br)c12 587759485 LGWKKGYMHNQUBH-JLCFBVMHSA-N 429.333 4.654 0 1 IJAF CCOC(=O)c1[nH]c2ccccc2c1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587790107 HDKMXSVYPJMFNI-NSPYISDASA-N 431.305 4.870 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Nc1ccc(Br)cc1 587866850 KXJJZRBSKFAFLQ-UHFFFAOYSA-N 441.207 4.815 0 1 IJAF COc1c(C(C)C)cc2c(c1O)[C@@]1(c3nc4c[nH]c(=N)[nH]c-4n3)CCCC(C)(C)[C@@H]1CC2 587930403 BKTMUXSXFYRHPE-SSOJOUAXSA-N 435.572 4.613 0 1 IJAF CC(C)c1nn(-c2ccccc2)cc1[C@@H]1N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962967755 BZOUHDJNJWPZQU-UTKZUKDTSA-N 431.870 4.616 0 1 IJAF COc1cccc2c3c(cnc12)CCN[C@]3(c1cccc(C)c1C)[C@H]1CCC[C@H]1C(=O)O 963049917 WONJJIVXTPLRMH-JTPXSGRQSA-N 430.548 4.750 0 1 IJAF CC(=O)Oc1ccccc1[C@@]1(c2cccc(C)c2)NCC(C)(C)c2cc3c(cc21)OCO3 963390037 DXDLHVUDJXHWGY-HHHXNRCGSA-N 429.516 4.822 0 1 IJAF COc1cc2c(cc1OC)[C@@H](CCc1c[nH]c3ccccc13)N(C(=O)c1ccncc1)CC2 1857542262 SGAZEWMQVPGEQA-XMMPIXPASA-N 441.531 4.953 0 1 IJAF CCOc1ccc(NC(=O)c2cccc(/C=C3\CC(=O)N(c4ccccc4)C3=O)c2)cc1 1857545883 PQWPGPBHDBUJKJ-CAPFRKAQSA-N 426.472 4.685 0 1 IJAF COc1c(Cc2cccc(C)c2C)cc(=O)n2c1SC[C@H]2C(=O)Nc1ccc(C)cc1 1857580492 PBTXVGQPHIZDFE-NRFANRHFSA-N 434.561 4.658 0 1 IJAF CC1(C)Oc2c(nc3c4c2C(=O)CC[C@]4(C)[C@]2(C)c4[nH]c5ccccc5c4C[C@@H]2C3)[C@@H]1O 2356841022 NDZADURMHLAAAV-BDYFRKTESA-N 428.532 4.688 0 1 IJAF CC(C)(Oc1ccc(Cl)cc1)C(=O)N1C[C@@H]2ON=C(c3c(F)cccc3Cl)[C@H]2C1 206057464 FFPPQKPHBUFQMZ-YOEHRIQHSA-N 437.298 4.551 0 3 IJAF Cc1ccc(NC(=O)CC(=O)N2N=C(N(C)c3ccccc3)C[C@H]2c2ccccc2)cc1 5537604 GVSXYQREVKNCSJ-QHCPKHFHSA-N 426.520 4.747 0 1 IJAF CC(=O)C1=CC[C@H]2[C@](C)(C(=O)C[C@@H]3[C@@]2(C)CC[C@@H]2C(C)(C)CCC[C@@]23C(=O)O)[C@@H]1C=O 13335169 AEDXHIJSHUQOIU-XQUIATLXSA-N 428.569 4.630 0 1 IJAF biogenic CC(=O)Nc1cccc(-c2cncc(Nc3ccc4c(c3)OC(F)(F)C(F)(F)O4)n2)c1 13679258 NFTWEOSEEWLMRF-UHFFFAOYSA-N 434.349 4.802 0 1 IJAF CCN(CC)c1cc(C)nc(N(CC)c2c(Br)cc(C(C)=O)cc2OC)n1 13794506 OELFATPMSRYQLO-UHFFFAOYSA-N 435.366 4.763 0 1 IJAF O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)C(C1CCCCC1)C1CCCCC1 28818782 WDBBNPOSDKAYQZ-UHFFFAOYSA-N 439.644 4.898 0 1 IJAF O=C1CC[C@](c2ccccc2)(C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C(=O)N1 40976014 OKHGXHAQQSEMOQ-QHCPKHFHSA-N 431.363 4.580 0 1 IJAF COc1cc2nc(NCCCO)nc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC 45301829 QRJUOEMKJPQSTK-UHFFFAOYSA-N 446.507 4.977 0 1 IJAF COc1ccc(-c2ccn(-c3ccc(C(=O)O)cc3)c2-c2ccc(C(N)=O)cc2C)cc1 68198709 QHDXIQBFWLUPHR-UHFFFAOYSA-N 426.472 4.925 0 1 IJAF COc1cc(-c2[nH]c(=O)c3c(c2-c2ccc(O)c(OC)c2)c2ccccc2n3C)ccc1O 72112567 GWNIPHNJXYGPDR-UHFFFAOYSA-N 442.471 4.782 0 1 IJAF Cc1ccccc1-c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC2CCCCC2)co1 82068994 MITNBLMOPBQWIE-QHCPKHFHSA-N 445.563 4.688 0 1 IJAF O=C(N[C@H](CSCc1ccccc1)C(=O)O)c1coc(-c2ccc3ccccc3c2)n1 82084526 YELLDYXLTXMNLB-OAQYLSRUSA-N 432.501 4.611 0 1 IJAF O=C1CCCCCCCCCC[C@H](NS(=O)(=O)c2ccccc2Cl)CCCN1 103204976 RZSNMTPMUXURQK-SFHVURJKSA-N 429.026 4.798 0 1 IJAF C/C=C/C(=O)N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2[C@H](C)[C@H]3[C@H]1C5 169308966 KJMQEBCKECVPBU-YFKPUNKVSA-N 426.516 4.711 0 1 IJAF COc1ccccc1CN1CCN([C@H](c2ccccc2Cl)[C@@H](O)c2ccccc2)CC1 169331668 DTPQACWMXQTIOC-FTJBHMTQSA-N 436.983 4.941 0 1 IJAF COC(=O)/C=C/[C@H]1[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H]2CC[C@@H]1N2C 169364118 DGPKJAKNLKTHID-SMLCRNIRSA-N 427.491 4.651 0 1 IJAF O[C@@H]1C[C@@H](c2ccccc2)N(Cc2cccs2)C[C@@H]1n1cc(-c2ccc(F)cc2)nn1 195394261 CWIDKNYRKVJIET-KMDXXIMOSA-N 434.540 4.695 0 1 IJAF C[C@H]1[C@H](Nc2ncc(C(=O)N3CCCC3)c(-c3ccc([N+](=O)[O-])cc3)n2)C[C@H]2C[C@H]1C2(C)C 299884712 UIDNVXAMTSUQAS-UAMLPYHUSA-N 449.555 4.770 0 1 IJAF CSc1sc(-c2nc3ccc([C@H](N)N=O)cc3[nH]2)c(Cl)c1S(=O)(=O)C(C)C 586919840 IDFDSNPIQSRRGK-CQSZACIVSA-N 444.991 4.573 0 1 IJAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cc(Cl)c(Cl)cc2[nH]1 586935374 GMXRCTWOCZQIRM-CQSZACIVSA-N 430.382 4.642 0 1 IJAF NS(=O)(=O)c1cccc2nc(-c3cc(-c4ccccc4Cl)nc4ccccc34)[nH]c12 587060498 OEUFNNLMUCBLLK-UHFFFAOYSA-N 434.908 4.746 0 1 IJAF FC(F)(F)COc1nc(C(F)(F)F)ccc1-c1nc2nc(Br)ccc2[nH]1 587090971 DSSVDOJZVMOAPM-UHFFFAOYSA-N 441.129 4.742 0 1 IJAF Cc1cc(Br)c2nc(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)[nH]c2c1 587118326 LTGJKEBBUAZWKN-UHFFFAOYSA-N 426.196 4.552 0 1 IJAF Fc1ccc(Br)c(-c2nnc(CCc3nc4cc(F)c(F)c(F)c4[nH]3)o2)c1 587157477 NAMRJZOWMUZQNG-UHFFFAOYSA-N 441.182 4.717 0 1 IJAF Cc1ccc2nc([C@@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2c1 587203529 KMVYZVHXJOCGOZ-HSZRJFAPSA-N 443.503 4.972 0 1 IJAF CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](C1)C21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335522 HLEKCMFUBSPQMC-OSJVQWBBSA-N 439.483 4.516 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)Nc2ccc(Br)c(Cl)c21 587457775 MRWIOGYROHOMRI-IBGZPJMESA-N 436.689 4.573 0 1 IJAF CCCc1c(O)ccc2c1O[C@](C)(c1cc3c(cc1Br)OCCO3)CC2=O 587458017 PCWVGWBPLWWMTF-NRFANRHFSA-N 433.298 4.759 0 1 IJAF COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(Br)cc1OC(C)=O 587498867 JKRQPHHPICWEIV-LJQANCHMSA-N 445.309 4.968 0 1 IJAF Cn1cc(C(=O)c2ccccc2)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576496 JETTXRSGVQKXQF-NVQXNPDNSA-N 425.440 4.665 0 1 IJAF CCOC(=O)C[C@@]1(c2ccc(OCC)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587597737 RSGKDGDCQFNNQV-OZXSUGGESA-N 448.471 4.601 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2n[nH]c3ccc(Br)cc23)N1 587685382 QXBYRLWHHUFADB-VPTHRUTESA-N 439.126 4.851 0 1 IJAF COc1cccc([C@]2(C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1N 587705764 MYRKAVWLBJCQLF-XYZCENFISA-N 433.243 4.519 0 1 IJAF CCCCCN1C(=O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587764715 AWLHVMGBFTWVBZ-PEBXRYMYSA-N 431.349 4.903 0 1 IJAF COc1cccc(CN2CCC3(CC2)N[C@@H](C)Cc2cc(Br)c(F)cc23)c1 587765408 BUVSKBCEQQLJEO-HNNXBMFYSA-N 433.365 4.622 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@@H]2[C@@H]3C[C@H]2N(C(=O)OC(C)(C)C)C3)N1 587776648 XNUMSWTTWLWJSQ-POGABCOKSA-N 439.369 4.593 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)N1 587777112 ZFYLRBXNSAPNHI-KUUHDYPXSA-N 441.385 4.985 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)COc1ccc2ccccc2c1 587867486 FZCFXLUMZQWMOZ-UHFFFAOYSA-N 427.382 4.845 0 1 IJAF COC(=O)c1ccc(Oc2ccc3nc([C@@H](C)[C@H](O)c4ccc(OC)cc4)[nH]c3c2)cc1 587937632 QHTKHUFRUPVLMW-WNSKOXEYSA-N 432.476 4.988 0 1 IJAF Cc1cc2c(cc1F)[C@](Cc1ccncc1)(C1CCN(C(=O)OC(C)(C)C)CC1)NCC2 962095891 XHVKRFVYYXGWCA-SANMLTNESA-N 439.575 4.760 0 1 IJAF O=C1C[C@H](c2ccccc2)C[C@]2(C1)N[C@H](C(=O)O)Cc1ccc(Oc3ccc(O)cc3)cc12 962919094 AIZDHNUNKXVZGY-YDOVEJIGSA-N 443.499 4.516 0 1 IJAF CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(OCC)nc3)cc2NC(=N)C1 1772610572 ZELCLURFEOYRTP-UHFFFAOYSA-N 449.555 4.557 0 1 IJAF COc1cccc(C(=O)NC[C@@H](c2ccc(F)cc2)N2CCC(F)(F)CC2)c1Cl 1772649538 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438.911 4.708 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccc(OCCCn2ccnc2)c1 587579250 UBHIECRJYCWMHI-BVAGGSTKSA-N 442.471 4.761 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CCC1OCCCO1)c1ccccc1 587617714 QRBJTAHMZQXYSF-OZXSUGGESA-N 432.472 4.793 0 1 IJAF COC(=O)c1c(Cc2cc(F)c(F)cc2F)[nH]c2c1c(Br)cc1n[nH]cc12 587622252 HCHLXPBHHDDEPL-UHFFFAOYSA-N 438.203 4.601 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C(=O)Cc2cccc(Br)c2)N1 587683336 WRHMCGXSPHPUOY-MGNBDDOMSA-N 441.138 4.738 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)O)(c2ccc(F)c(F)c2)N1 587726265 WOSBZQOCHZOVIM-APBUJDDRSA-N 428.248 4.509 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(F)cc2)(c2cccnc2N)N1 587735448 PVTWUZFOSVHDSF-XUSGNXJCSA-N 430.296 4.531 0 1 IJAF COCCn1cc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587755972 IXIWZICVEKACIR-JLCFBVMHSA-N 431.349 4.987 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CN(C(=O)OC(C)(C)C)CC(C)(C)C2)N1 587758292 CTFXDLGUTPAJLT-ZSEKCTLFSA-N 441.385 4.985 0 1 IJAF 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COCCCNc1ncc(C(=O)N[C@H]2C[C@H]3C[C@H]([C@H]2C)C3(C)C)c(-c2ccccc2F)n1 105177489 VAWJDMZGTYVVCE-HQEOYTPBSA-N 440.563 4.532 0 1 IJAF CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)CC3Cc4ccccc4C3)c2)CC1 210638566 ULXDLMDAVWPNQV-UHFFFAOYSA-N 447.623 4.557 0 1 IJAF COCc1ccc(C(C)=O)c2sc(C(=O)Nc3ccc4c(CO)cccc4n3)c(C)c12 218254083 JFXWWSBFHGWMOC-UHFFFAOYSA-N 434.517 4.852 0 1 IJAF CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C[C@H]5CCCC[C@@]54C(C)=O)[C@@H]3CC(=O)[C@@]2(O)C1 299845146 DMAXEADUOQCSHM-DCNMVJCZSA-N 444.612 4.630 0 1 IJAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCc2ccc(Cc3ccccc3)cc21 473151885 SBTLNIGOFFIEFE-RRPNLBNLSA-N 428.576 4.663 0 1 IJAF CC(C)=CCOc1ccc2c(C)c(Cc3nc4ccc(C(=O)O)cc4[nH]3)c(=O)oc2c1C 586918693 QQXKTUWKOGPQIP-UHFFFAOYSA-N 432.476 4.920 0 1 IJAF CSc1sc(-c2nc3cc(C(=O)O)c(F)cc3[nH]2)c(Cl)c1S(=O)(=O)C(C)C 586919855 IHNWSHAVRSFJHI-UHFFFAOYSA-N 448.950 4.686 0 1 IJAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(C)cc(C)cc4[nH]3)cc2)cc1 586943846 AKTLVXSLRYOCFW-UHFFFAOYSA-N 433.533 4.528 0 1 IJAF CC(C)(C)OC(=O)Nc1ccc(Cc2nc(-c3nc4cc(N)c(N)cc4[nH]3)cs2)cc1 587014545 SOQGNWUMRUKLLO-UHFFFAOYSA-N 436.541 4.789 0 1 IJAF O=C(O)c1cc(F)cc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c12 587027100 PBSIOROHUZQGHE-VHSSKADRSA-N 427.501 4.537 0 1 IJAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(C(F)(F)F)ncc3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587239416 KMYNITFBLKGBAI-RPLLZPRCSA-N 440.466 4.532 0 1 IJAF CC(C)(C)OC(=O)NC[C@H](Cc1ccncc1)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587514152 VRQWYWQSIHTLPY-WMZHIEFXSA-N 436.552 4.678 0 1 IJAF CCN(CC)C(=O)[C@]1(c2cn(C)c3ccccc23)CC(=O)c2ccc3c(c2O1)CCCC3 587516301 RLETZLFXSQSWHF-HHHXNRCGSA-N 430.548 4.786 0 1 IJAF Cc1ccc2nc(N3CCCCC3)c([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(=O)n2c1 587527359 UIPRBJJAVWGALZ-JOCHJYFZSA-N 443.547 4.579 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(-c2ccccc2)nc2ncccn12 587590121 XYCPDOWUDRRHOQ-CPJSRVTESA-N 435.439 4.805 0 1 IJAF Cc1c(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cnn1-c1ccc(F)cc1 587659112 XTOMPZLELXFJCR-UHFFFAOYSA-N 442.425 4.524 0 1 IJAF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OC(=O)C(C)C 587804122 AZKNWKLHBRPXDL-ODXCJYRJSA-N 436.321 4.782 0 1 IJAF Cc1onc([C@@]2(C)NCCc3cc(-c4ccccc4)ccc32)c1C(=O)Nc1nccs1 962671657 SBBQTFFXLBNWLN-DEOSSOPVSA-N 430.533 4.768 0 1 IJAF CN1C(=O)C[C@H]2CN[C@](c3ccccc3CN3CCC3)(C3CCCCC3)c3cccc1c32 963033752 UNXVNRKXTKJMNR-KMRXNPHXSA-N 429.608 4.770 0 1 IJAF COc1cccc2cc3c(nc12)[C@@](c1cccc(C)c1)(c1cccc(OC(C)=O)c1)NCC3 963062191 WYLRUQMPWKCCOU-MUUNZHRXSA-N 438.527 4.915 0 1 IJAF CN(C)CCOc1ccc(Nc2c(-c3ccc(O)cc3)c(=O)oc3cc(O)ccc23)cc1 1857636195 LFYHFRXDXCYJJQ-UHFFFAOYSA-N 432.476 4.555 0 1 IJAF CC(C)[C@H](C)CC[C@H](C)[C@@H]1C[C@H](O)[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356406320 SXIGWUNOQFOPHO-CJLRIKJYSA-N 448.688 4.691 0 1 IJAF CC(=O)c1ccc(N2CCN(CCCCCC(=O)N[C@@H]3CCCc4ccccc43)CC2)cc1 13586561 UHCPVWAOSVJECK-HHHXNRCGSA-N 447.623 4.765 0 1 IJAF O=C(CNCc1ccccc1)Nc1cc(CO)cc(Nc2ccnc3cc(Cl)ccc23)c1 26672712 DCBMTAXBNHTJQT-UHFFFAOYSA-N 446.938 4.852 0 1 IJAF CC(C)(Oc1cccc(F)c1)[C@@H]1OC[C@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27750147 ASWGNIDENBLKMB-LPYYDSJASA-N 429.488 4.920 0 1 IJAF CCC[C@H](CC1(c2nnc(-c3ccc(=O)n(Cc4ccccc4)c3)o2)CCCC1)C(=O)O 34803313 QEPHHSAYCFTKNW-LJQANCHMSA-N 435.524 4.649 0 1 IJAF O=c1c2ccccc2nc(-c2ccccc2)n1-c1ccc(OCCCN2CCCC2)cc1 40933622 QKYNIAXWTMUDKW-UHFFFAOYSA-N 425.532 4.917 0 1 IJAF CCOC(=O)[C@@H](C)Sc1nc2c3ccccc3nc-2c(O)n1-c1ccc(OCC)cc1 100705656 YJDYANVWNMSSGL-CQSZACIVSA-N 437.521 4.673 0 1 IJAF COc1ccccc1[C@@H]1[C@@H](C(=O)CC(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169694974 XCMNERNWDVDWIX-DHIUTWEWSA-N 446.503 4.629 0 1 IJAF CC1CCN(c2c(S(=O)(=O)c3cccc(C#N)c3)cnc3ccc(Cl)cc23)CC1 201541226 YRSFBRNHRYFTEJ-UHFFFAOYSA-N 425.941 4.829 0 1 IJAF COc1cccc(N(Cc2cc(C)no2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204168890 FUUUVMVISCOTOP-UHFFFAOYSA-N 426.480 4.674 0 1 IJAF COc1ccc(-n2c(=O)[nH]c3c(=O)oc4ccc(-c5cnc6ccccc6c5)cc4c32)cc1 210283981 SRMCAZAKAHNUDO-UHFFFAOYSA-N 435.439 4.649 0 1 IJAF Cc1cnc(N[C@H]2CC[C@@H](CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)nc1N(C)C 261125717 KFBSUPPLKUGREQ-UJKQEGAGSA-N 436.387 4.559 0 1 IJAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3ccc(OCc4ccccc4)cc3[nH]2)c1 586930304 JRYQALYXYNYKIX-UHFFFAOYSA-N 435.549 4.839 0 1 IJAF CC(C)(C)OC(=O)Nc1nc(Cc2nc3cc(Br)c(F)c(F)c3[nH]2)cs1 587019488 PCTFGILKSZKNGL-UHFFFAOYSA-N 445.289 4.998 0 1 IJAF CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3cc(Br)cc(C(=O)O)c3[nH]2)c1 587051021 NYJQTVCHDNIJLN-UHFFFAOYSA-N 436.693 4.939 0 1 IJAF Cc1nn(-c2cccc(-c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)c2)c(C)c1Cl 587065641 UWGDZCWYIIPODY-UHFFFAOYSA-N 445.914 4.745 0 1 IJAF CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1c1nc2cccc(I)c2[nH]1 587235244 ISQCMPPELCSMLC-DGCLKSJQSA-N 441.313 4.718 0 1 IJAF CCOC(=O)c1c(C)[nH]c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C 587343717 DDWBPWCKDOTKGD-SQJMNOBHSA-N 437.467 4.927 0 1 IJAF CCOC(=O)[C@]1(c2c[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587349491 UWMVSKSJDHZNBN-JYFHCDHNSA-N 445.446 4.830 0 1 IJAF COc1cccc(COc2c(OC)cccc2[C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587443256 MURHIHXRGQHBKN-NLFFAJNJSA-N 432.472 4.780 0 1 IJAF CCCc1c(O)ccc2c1O[C@](CC(=O)OCC)(c1ccc(Br)cc1)CC2=O 587457573 KSAJGYIOGMLBDN-JOCHJYFZSA-N 447.325 4.921 0 1 IJAF CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@H]1COCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517679 RZWNMRAKNXULKJ-LZCXECNNSA-N 441.568 4.705 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(Br)nc1Cl 587546525 OKWYIAUQVSVYDG-MAUKXSAKSA-N 432.657 4.906 0 1 IJAF CCOC(=O)[C@H](Cc1ccccc1)[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594760 ITSJYFYRZNQUAZ-NDIWIEOSSA-N 432.472 4.535 0 1 IJAF CCCN1CCN(c2ccccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587598616 XKBZRSKZKXCWIV-IGKIAQTJSA-N 444.531 4.627 0 1 IJAF Cc1cc(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)ncc1Br 587653326 FRJPUCLSDMUVSY-UHFFFAOYSA-N 428.236 4.797 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Br)cc(C(=O)O)c2)N1 587683282 WJDLCXORLPNJBQ-BCTVWOGZSA-N 443.110 4.673 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Cl)cc2)(c2ncccn2)N1 587695598 BURSWKZJQVOEKW-ODXCJYRJSA-N 432.724 4.858 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(c2ccc(F)c(F)c2)N1 587724297 GSJCECSYZIHZCU-DGIBIBHMSA-N 428.248 4.509 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](C2CCN(C(=O)OC(C)(C)C)CC2)N1 587770708 SSDOLXCCPBEIOC-KPZWWZAWSA-N 427.358 4.811 0 1 IJAF CCCN1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587772581 VZCCPLDOJZZGDA-XMHCIUCPSA-N 445.332 4.565 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@H](C)CN1C[C@H](C)O[C@@H](C)C1 587860113 PEEMEPPSNDRTSH-ILXRZTDVSA-N 440.371 4.641 0 1 IJAF COc1ccc(-c2cc(C(=O)n3nc(-c4ccccc4C(F)(F)F)cc3OC)no2)cc1 587862525 QLOKPNPSNYMQTP-UHFFFAOYSA-N 443.381 4.930 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=S)NCCc1ccc(Cl)cc1 587870117 ZTAVPRMAJTXPBZ-UHFFFAOYSA-N 440.878 4.591 0 1 IJAF C=CC(=O)N(C)c1cccc(OCc2nnc(S[C@@H]3C=CCCC3)n2-c2cccnc2)c1 621478320 OHSQUUPHOIMELV-OAQYLSRUSA-N 447.564 4.591 0 1 IJAF COc1ccc2c(c1OC)[C@@](C)(c1sc3snc(SC)c3c1N)N(C)[C@@H](C)C2 962620448 HXPFRZKMCWOVKN-FVINQWEUSA-N 435.640 4.819 0 1 IJAF CCC[C@@H]1C(=O)N2CCCc3cccc(c32)[C@@]12c1c(ccc(OC)c1OC)C[C@H](C)N2C 962624194 DTKCFURQRBOLJQ-XADOIVSYSA-N 434.580 4.533 0 1 IJAF Fc1cccc2c1[C@H](c1ccc(Oc3cc(-n4cccn4)ncn3)cc1)N1CCC[C@H]1C2 963111050 WBSSHTBRXSTJEK-DFBJGRDBSA-N 427.483 4.704 0 1 IJAF O=C(Nc1ccc(F)cc1)Nc1nc2c(s1)C[C@@H](NC(=O)Nc1ccc(F)cc1)CC2 1857648232 FIPDXQIZAAMICH-INIZCTEOSA-N 443.479 4.744 0 1 IJAF N=C(N)c1cccc(Cn2c(C(=O)NCc3cccc4ccccc34)cc3c(O)cccc32)c1 3831860 FUDJBRQKKDTOFI-UHFFFAOYSA-N 448.526 4.762 0 1 IJAF COc1ccc(-c2nc(Cn3c(=O)cc(-c4ccccc4)c4c(C)nn(C)c43)c(C)o2)cc1 9724789 SNLNPYOJAQONSC-UHFFFAOYSA-N 440.503 4.731 0 1 IJAF C[C@@H](C[C@H](C(=O)O)N(C)C(=O)C[C@@H](C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl 14769849 HYTMKWWXLHMGOH-XLPZGREQSA-N 435.990 4.691 0 1 IJAF biogenic Cc1ccc(CN2CC(=O)N3[C@@H](c4cccc(C)c4)c4[nH]c5ccccc5c4C[C@@H]3C2=O)cc1 15953907 YBYVPVNHTMOOIJ-NAKRPHOHSA-N 449.554 4.670 0 1 IJAF biogenic O=c1nc(SCc2ccccc2)n(CCCc2ccccc2)cc1Cc1cncnc1 26571374 GIKKVOFXYAIOCI-UHFFFAOYSA-N 428.561 4.549 0 1 IJAF COc1cccc(OC)c1OCCNC[C@H]1C(=O)c2ccccc2C[C@@H]1c1ccccc1 26815598 PDAVXRWJDNCAQA-DHIUTWEWSA-N 431.532 4.511 0 1 IJAF CC1CCN(C(=O)c2cccc(CS(=O)(=O)c3c(Cl)cccc3Cl)c2)CC1 29048396 RYTDASYOJLITPX-UHFFFAOYSA-N 426.365 4.839 0 1 IJAF CN(C)[C@@H]1CC[C@H]2[C@@H]3CCc4cc(OC[C@H](O)CNC(C)(C)C)ccc4[C@H]3CC[C@@]21C 66263357 RSOVNZKHWXPMSD-DPDMSREXSA-N 428.661 4.601 0 1 IJAF CC(=O)Nc1cccc(Nc2ncnc(N3CCC(O[C@H](C)c4ccccc4)CC3)n2)c1C 72107133 WCPRJQTYVCDHQN-GOSISDBHSA-N 446.555 4.629 0 1 IJAF COc1cc2c(cc1OC)C1=NN(C(=O)Nc3c(C)cccc3C)[C@@H](c3ccncc3)[C@H]1C2 72183556 GEHMVLFTYSTJHJ-CPJSRVTESA-N 442.519 4.881 0 1 IJAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)cc1 73197010 RXXUAHOWBRHSLY-RXFVIIJJSA-N 425.594 4.904 0 1 IJAF C[C@H]1CCCC[C@@H]1NC(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccccc1 82132516 XUZKCLLZAJEAIH-UWJYYQICSA-N 444.535 4.793 0 1 IJAF Cc1cccc2cc([C@H](C)Nc3nc(Cl)nc4[nH]cnc34)n(-c3ccccc3)c(=O)c12 88345870 FHYPPBSZWLGXOQ-AWEZNQCLSA-N 430.899 4.792 0 1 IJAF CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)[C@@H]1CCCO1)c1ccc(C(C)(C)C)cc1 95598173 RPCLJHSMJZUTQO-FCHUYYIVSA-N 437.584 4.547 0 1 IJAF CCOP(=O)(CCCCn1cc(Cn2cc(C(C)=O)c3ccccc32)nn1)OCC 103281654 QDXHBFGPUIAYMN-UHFFFAOYSA-N 432.461 4.530 0 1 IJAF O=c1cc(OCc2ccccc2)ccn1-c1ccc2c3c([nH]c2c1)C[C@@H]1CCCCN1C3 113109180 TUDWKHONUIAJNC-FQEVSTJZSA-N 425.532 4.808 0 1 IJAF C[C@@H](c1ccc(C(F)(F)F)cc1)N1CC[C@](CCC(N)=O)(c2ccc(F)cc2)OC1=O 114924449 KJWIEMGIWYUATF-LHSJRXKWSA-N 438.421 4.909 0 1 IJAF Cc1cc(-c2cnn(C3(CO)CCCC3)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144885158 NQPMYZXJINYDIK-HSZRJFAPSA-N 428.454 4.899 0 1 IJAF N[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cccc4F)n(C4CCCC4)c3n2)CC1 254133003 JSDUDTFXRSCOHV-HDJSIYSDSA-N 427.503 4.645 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4[C@H](O)C[C@]23C)O[C@]12CC[C@@H](C)CO2 255220352 IVURHZJIYJKPLX-CYTGBDFKSA-N 432.645 4.765 0 1 IJAF CC1(C)OC(=O)C[C@H]1c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 586906525 NHLNJBBWQMKIDS-ZDUSSCGKSA-N 435.377 4.782 0 1 IJAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(F)c(F)c3[nH]2)C[C@@H](C)O1 586968784 QMNWUFLJSMXEMD-CHWSQXEVSA-N 441.507 4.690 0 1 IJAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2c(Br)cccc2[nH]1 587001145 WPLBOAJOLLMMLX-UHFFFAOYSA-N 436.059 4.567 0 1 IJAF O=C(/C=C\c1nc2cc(Br)c(Br)cc2[nH]1)Nc1ccc(F)cc1 587167856 YQAFZAPRQNIRMW-WAYWQWQTSA-N 439.082 4.879 0 1 IJAF Cc1ccc([C@@]2(c3nccn3C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587336835 AVMACGRCJIBFTB-JYFHCDHNSA-N 428.463 4.876 0 1 IJAF CC(C)(C)OC(=O)[C@@]1(C2=COCCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587361487 ZAYHCHOWSLLKEI-BWKNWUBXSA-N 440.467 4.665 0 1 IJAF CCOC(=O)/C=C/c1cc([C@@]2(c3ccc(C)cc3)CC(=O)c3cc(C)cc(N)c3O2)cn1C 587391885 UPESBLKQZGYYGY-GHUXWVSLSA-N 444.531 4.709 0 1 IJAF COc1cc2c3c(c1)O[C@](C)(c1cc4c(Br)ccc(OC)c4o1)[C@@H](C2)C3=O 587417269 KQMRHEQDSZDNSK-ZSEKCTLFSA-N 429.266 4.875 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1c(C)nn(Cc3ccc(Cl)cc3)c1O)CC2=O 587463731 XVEPIHUPAQPPLE-FQEVSTJZSA-N 426.900 4.963 0 1 IJAF CCCc1c(O)ccc2c1O[C@](C(=O)OC)(c1c(Cl)ccc(F)c1Cl)CC2=O 587467998 VYAQSYYFHVDBOO-FQEVSTJZSA-N 427.255 4.824 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]c2cc(Br)ncc12 587544245 JVXLFKXSBLBBGV-GHTZIAJQSA-N 437.249 4.734 0 1 IJAF O=C(c1ccccc1OC(F)(F)F)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656058 VNFWIKAZHALRPO-UHFFFAOYSA-N 446.331 4.929 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(Cc3ccc(Br)cc3C2)N1 587677692 BCDGUAJQHZDKEX-MGNBDDOMSA-N 425.139 4.879 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Br)c3c(c2)OCO3)N1 587686934 ULLKTUDPISLTNM-VPTHRUTESA-N 443.110 4.703 0 1 IJAF COc1ccc([C@]2(C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(OC)c1 587706794 RGTKQVHKLYJSOS-YPMLDQLKSA-N 448.254 4.946 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(C(F)(F)F)nn(C)c2Cl)N1 587715574 CDELAFFOFSHARW-INWYIAFRSA-N 426.639 4.618 0 1 IJAF CCOC(=O)[C@]1(c2ccc(F)c(Cl)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587719761 QOEHHVGEUYEHSF-GIGQVBGESA-N 444.703 4.722 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](Cc2ccncn2)(c2ccc(F)cc2)N1 587735901 RHJRTBAZOBKSRV-YEJXKQKISA-N 430.296 4.538 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@H]1CCc2nnc(C3CC3)n2C1 587860193 QOCTWQGSBXOLOV-ZDUSSCGKSA-N 446.338 4.627 0 1 IJAF CC(C)(O)c1ccc(N2CC[C@@H](Nc3nnc(Cc4ccccc4)c4ccccc34)C2)nc1 653816999 PQTGDZMJLDFKCO-OAQYLSRUSA-N 439.563 4.534 0 1 IJAF CC(C)(C)[C@]1(C[C@](O)(c2ccccc2)C(F)(F)F)c2ccsc2CCN1C(N)=O 962707973 JCRGYISKFBLPIR-PMACEKPBSA-N 426.504 4.767 0 1 IJAF CN1C(=O)CCc2cc([C@]3(C)NCC4(CCOCC4)c4cc(C(F)(F)F)ccc43)ccc21 962963352 XTSRXSJIRKPKAE-QHCPKHFHSA-N 444.497 4.529 0 1 IJAF FC(F)(F)Cn1cc([C@@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cn1 963819588 YAJDWSYRFVJSQG-NRFANRHFSA-N 426.442 4.741 0 1 IJAF Cc1cc([C@@]2(c3ccccc3Br)c3nn(C)cc3CCN2C)ccc1Cl 963953509 AEZRCMAISVTRQI-OAQYLSRUSA-N 430.777 4.924 0 1 IJAF C[C@@H]1CN(C[C@@H](O)COc2cccc(-c3ccc4ncn(C)c4c3)c2)Cc2ccccc21 1772582891 XKDDGKUZFMGZBV-AUSIDOKSSA-N 427.548 4.599 0 1 IJAF COc1cc(-c2nc(-c3cc(C)nc(C)c3)c3n2C[C@@H](CF)OCC3)ccc1OC(F)F 1772633803 BYNDILZWGUHSKV-QGZVFWFLSA-N 447.457 4.750 0 1 IJAF COC(=O)Nc1nc2ccc(OCc3nnc(S)n3-c3ccc(Cl)cc3)cc2s1 1857652719 HOTRDWZEIURRGJ-UHFFFAOYSA-N 447.929 4.576 0 1 IJAF CC(=O)c1c(OCCCN2CCN(c3cc(C)ccc3C)CC2)ccc2c(C)cc(=O)oc12 1857753952 SGZIUEWNZBZNCJ-UHFFFAOYSA-N 448.563 4.512 0 1 IJAF CC(=O)OC[C@H](OC(C)=O)[C@]1(C)CC[C@@]2(C)[C@@H]3CCC[C@](C)(COC(C)=O)C3=CC[C@@H]2C1 2356446468 KFYQDQNPKJSSMV-KBBOSMITSA-N 448.600 4.994 0 1 IJAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](N)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2356531086 YQYXKZJKLISVTR-AXGXFVBZSA-N 431.661 4.731 0 1 IJAF Cc1nc(C(=O)c2oc3cccc(OCCCNCc4cccnc4)c3c2C)sc1C 3588076 BGXNBZGHAFLHDK-UHFFFAOYSA-N 435.549 4.999 0 1 IJAF O=C(NC[C@H](O)c1ccccc1)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cccc2ccccc12 4054011 RWZZZRBTTPZWNQ-OHSXHVKISA-N 436.511 4.781 0 1 IJAF Cc1ccnc(N2CCN(CCc3c(C)n4c5c(cc([C@H](O)C(C)C)cc35)CCC4)CC2)c1 13740425 DZJOJNOUNUUCOM-MUUNZHRXSA-N 446.639 4.653 0 1 IJAF Cc1c(O)cc2c(c1O)C(=O)[C@H](c1cc3c(cc1O)O[C@]1(C)CC[C@@H]4[C@H]1[C@H]3C4(C)C)CO2 14963726 UVHLXFVVOMQROE-QXZHCTIGSA-N 436.504 4.771 0 1 IJAF biogenic O=C(COc1ccc(Cl)cc1)N1N=C(c2ccc(Cl)cc2)C[C@]1(O)c1ccccc1 17198268 ZZBKQACBUAMRNJ-QHCPKHFHSA-N 441.314 4.854 0 1 IJAF COc1cc2c(cc1OC)[C@@H](CCN1CCN(c3ccccc3Cl)CC1)OC(C)(C)C2 27899536 PZXSFKLOZVYDCW-JOCHJYFZSA-N 445.003 4.962 0 1 IJAF FC(F)(F)c1cccc(N2CCN(CCCOc3ccc4[nH]c(=S)[nH]c4c3)CC2)c1 28823965 OUZRREWIEFENOJ-UHFFFAOYSA-N 436.503 4.835 0 1 IJAF COC(=O)C[C@@H](c1ccccc1)c1c2c(c(O)c3c1O[C@@H](C)[C@H](C)C3=O)C=CC(C)(C)O2 59729634 RAHPEWVPJAMHRZ-MPGHIAIKSA-N 436.504 4.871 0 1 IJAF CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Br)cc4)nc3c2)ccn1 71333116 MZCRQBOVCGGSLE-UHFFFAOYSA-N 439.269 4.881 0 1 IJAF O[C@H](CNCCNC1CCCCC1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 72178734 ONIHMPJPSQGAEI-QGZVFWFLSA-N 449.439 4.818 0 1 IJAF COc1ccc(CCNc2nc(N3CCCCCC3)nc3cc(OC)c(OC)cc23)cc1 82131983 ZDBYBYMPLDLYNC-UHFFFAOYSA-N 436.556 4.691 0 1 IJAF CCn1c(=O)n([C@@H]2CCN(C[C@@H]3CCCCC34CCCCC4)C[C@H]2CO)c2ccccc21 96903257 ATHMSYOHILKESV-RJGXRXQPSA-N 439.644 4.819 0 1 IJAF O=C(CSCC(=O)Nc1ccc(Cl)cc1C(=O)O)Nc1cccc(-c2ccoc2)c1 115035812 YPPHQJFOLKMWIF-UHFFFAOYSA-N 444.896 4.609 0 1 IJAF O=C(c1ccccc1-c1ccc(F)cc1)N1C[C@@H]2CN(c3cnc4ccccc4n3)C[C@@H]2C1 116822021 ACYFNSJZZLHDLT-BGYRXZFFSA-N 438.506 4.644 0 1 IJAF CC(C)(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(S(C)(=O)=O)cc1)C2 209656263 KYEUEHIEGVMGCC-UHFFFAOYSA-N 437.602 4.676 0 1 IJAF Cc1cc(-c2n[nH]c3ccc(C(=O)NN4CCC[C@H]4CCc4ccccc4)cc23)ccn1 218874916 WJBLXENMVHPBER-QFIPXVFZSA-N 425.536 4.675 0 1 IJAF CCCCCCC1=NO[C@H](c2ccccc2)[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 299877371 HCYRQDPDRNMJOF-CEMLEFRQSA-N 443.588 4.826 0 1 IJAF COc1cc(OC)c2[nH]c([C@H](C)S/C=C3/NC(=O)c4c(sc(C)c4C)N3)nc2c1 587030192 ASQAOGITCGIHBX-LWHXSLQUSA-N 430.555 4.707 0 1 IJAF COc1cc2nc(-c3ccc(=O)n(Cc4ccc(Cl)cc4Cl)c3)[nH]c2cc1OC 587059609 WXIGMOGFENKVEC-UHFFFAOYSA-N 430.291 4.764 0 1 IJAF Cc1c(Br)cc2nc(-c3cncc(I)c3)[nH]c2c1C 587184252 GWVMYMHBECKGIM-UHFFFAOYSA-N 428.071 4.609 0 1 IJAF O=NCc1ccc(-c2nc3cc(S(=O)(=O)Nc4ccc(Cl)cc4)ccc3[nH]2)cc1 587190130 KBSRJGJZIHYZCX-UHFFFAOYSA-N 426.885 4.951 0 1 IJAF COC(=O)[C@@H]1CCc2ccccc2[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587351304 MITISYZRIWDIHM-SYVJQLTCSA-N 432.447 4.521 0 1 IJAF C[C@@]1(c2ccc(NC(=O)C(F)(F)F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587548963 PCNXDFCBCIRZOQ-GCJKJVERSA-N 443.377 4.770 0 1 IJAF CCC[C@@]1([C@@H](C)NC(=O)OC(C)(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587580961 UHSHRICOKXKBBY-YIEPVFBUSA-N 427.497 4.806 0 1 IJAF COc1ccc2cc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(OC)nc2c1 587585955 IZFFYNIFNIJISG-QPPBQGQZSA-N 429.428 4.661 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@]2(CC[C@@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)C1 587593575 KKBKEEMBZRJRDH-WVQWTBLQSA-N 437.492 4.514 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Cl)cc2)(c2ncccn2)N1 587695596 BURSWKZJQVOEKW-MPBGBICISA-N 432.724 4.858 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CCN(c3ccc(F)c(F)c3)CC2)N1 587726195 VYJVMGWGFQNYLO-LBPRGKRZSA-N 425.292 4.896 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C\N(C)C)(c2cc(F)cc(F)c2)N1 587727149 ASGAXRQIFUYYAW-JYRXRCSTSA-N 425.292 4.720 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](Cc2ccncn2)(c2ccc(F)cc2)N1 587733400 LJBMGWHEZQKMLF-ASSNKEHSSA-N 430.296 4.538 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccnc2NC(=O)OC(C)(C)C)N1 587742779 MNYISKCITHCDQS-DIFFPNOSSA-N 436.325 4.954 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2cc(C=O)n(C)c2)N1 587759214 ZPUJMHKYRPOZKE-JLCFBVMHSA-N 427.317 4.565 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@H]2[C@@H]3C[C@H]2N(C(=O)OC(C)(C)C)C3)N1 587776646 XNUMSWTTWLWJSQ-PIGZUGEFSA-N 439.369 4.593 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1cc(C)c(S(C)(=O)=O)cc1Cl 587863456 KSYDTFVWCNXZRX-UHFFFAOYSA-N 444.862 4.932 0 1 IJAF CN(C)C12C[C@@H](c3ccccc3)C(CN(C(=O)CCN3CCCC3)C1)[C@H](c1ccccc1)C2 653890308 URVJCIGUBUYZQZ-HFBGJGPYSA-N 445.651 4.593 0 1 IJAF Nc1ccccc1-c1ccc([C@@H]2N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1 962644174 TYRAGVNHMBMHRV-NQIIRXRSSA-N 428.410 4.523 0 1 IJAF CCCCNC[C@@]1(c2ccc(O)cc2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962949142 BNRWUJJCMXDMJM-DEOSSOPVSA-N 448.529 4.696 0 1 IJAF CC(C)(C)OC(=O)NCCOc1ccc([C@@H]2c3c(F)cccc3C[C@@H]3CCCN32)cc1 963089515 HRMHNZCYUSRWSO-WMZHIEFXSA-N 426.532 4.839 0 1 IJAF Cc1cccc([C@@]2(CCc3ccc(F)cc3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1C 963487762 CYBMWAYHMAZGMJ-WNCULLNHSA-N 433.523 4.932 0 1 IJAF COc1ccc2c(c1)[C@@]1(CCO2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963832346 OOHRBHYQNRCFMM-HHHXNRCGSA-N 426.516 4.927 0 1 IJAF Cc1ccc(O)cc1[C@@H]1c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C 963916487 SNPIFVRXVBPTGX-OAQYLSRUSA-N 449.942 4.932 0 1 IJAF Cc1ccnc(C(=O)Nc2cccc([C@@H](C)N3CCC(C(=O)NC4CCCCC4)CC3)c2)c1 1772635399 PHCLLHSYAPJTFC-HXUWFJFHSA-N 448.611 4.864 0 1 IJAF C=CC(=O)Nc1cccc(-c2c(C)sc3ncnc(N[C@H](CO)c4ccccc4)c23)c1 1857548975 HOBHTUUIQQNJOF-LJQANCHMSA-N 430.533 4.937 0 1 IJAF CCC/C=C/C(=O)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1 1857745634 WWXTZTPSVQJXMO-ROSSNEFBSA-N 444.535 4.787 0 1 IJAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@H](CO)CO2 2356563032 NZQMLFKQRZBSPM-FGHZTRLJSA-N 430.629 4.686 0 1 IJAF CCc1nc2c(OCc3ccc(OC(F)F)cc3)cccn2c1N(C)C(=O)c1ccco1 61905855 IESPOPYDUJCXSN-UHFFFAOYSA-N 441.434 4.947 0 3 IJAF CCc1nc2c(OCCOc3ccccc3)cccn2c1N(C)C(=O)c1ccccc1F 61908693 NMWWLSQEWURIFM-UHFFFAOYSA-N 433.483 4.770 0 3 IJAF CCc1ccc([C@H]2Oc3ccccc3O[C@@H]2CNCCOc2c(OC)cccc2OC)cc1 13827443 FVAJBDGWMKQHNT-CLJLJLNGSA-N 449.547 4.816 0 1 IJAF COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@@H]1O[C@H]2[C@H](C)[C@@H]1C 40392863 RRQAIPQPPCAEHD-SRRICDNISA-N 430.497 4.803 0 1 IJAF CCCC[C@@H](CC)C(=O)OC[C@@]1(CO)C/C(=C/c2cccc(C(F)(F)F)c2)C(=O)O1 40874332 KOUAZICDPJKIJJ-SPPNLBTBSA-N 428.447 4.526 0 1 IJAF Cc1ccc(C)c(COc2cc(NC(=O)c3ccccc3)ccc2N(C)S(C)(=O)=O)c1 45285887 XNRKYRYZUZBJDQ-UHFFFAOYSA-N 438.549 4.531 0 1 IJAF Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CCS(C)(=O)=O)(CC1)CC2 71330669 FZVYZFRWYBAMAX-UHFFFAOYSA-N 441.519 4.528 0 1 IJAF COc1cc2c(cc1OC)C1=NN(C(=O)Nc3ccc(C)cc3C)[C@@H](c3ccncc3)[C@@H]1C2 72183512 KUIUWJIDHSFJEX-NLFFAJNJSA-N 442.519 4.881 0 1 IJAF COCCNC(=O)c1cnc(N2C[C@@H](C)C[C@H](C)C2)nc1-c1ccc(-c2ccccc2)cc1 82159758 RMXAJBPOOPTOTC-PMACEKPBSA-N 444.579 4.669 0 1 IJAF Oc1cc(CSc2nc(-c3ccccc3)cs2)nc2nc(Cc3ccccc3)nn12 103236965 GQMBGUGVWKMWOH-UHFFFAOYSA-N 431.546 4.837 0 1 IJAF O=C(O)c1ccc2nc(-c3ccc4c(c3)OCCO4)c(N3CCCc4ccccc43)nc2c1 143497239 ULGZOSDUVRKAOC-UHFFFAOYSA-N 439.471 4.851 0 1 IJAF CNCCc1ccc2c(c1)O[C@]1(C)C[C@@H]3c4cc(CCNC)ccc4OC(C)(C)[C@@H]3[C@H]2C1 238744675 VHFKOCJQBZGQMG-WMSJLGCSSA-N 434.624 4.810 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@@](F)(c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)C1 586986283 KNYZALJHPUZHTQ-VWLOTQADSA-N 434.467 4.957 0 1 IJAF O=C1Nc2cc(Cl)ccc2S[C@@H]1Cc1nc2ccc(Br)c(F)c2[nH]1 587042888 NYJQLFRCBRJMGC-GFCCVEGCSA-N 426.698 4.773 0 1 IJAF Nc1ccc(-c2ccc3nc(CCc4nnc(-c5ccc(Cl)cc5)o4)[nH]c3c2)cc1N 587076095 ITEOVDHYMXZMAM-UHFFFAOYSA-N 430.899 4.883 0 1 IJAF COC(=O)c1ccc2nc(-c3cc4cc(OC(F)(F)F)ccc4nc3C)[nH]c2c1OC 587122240 UOXVXTLWKUIGSZ-UHFFFAOYSA-N 431.370 4.780 0 1 IJAF CCS(=O)(=O)c1ccc2nc(CSCc3cccc(OC(F)(F)F)c3)[nH]c2c1 587122892 NUXBRVYJZKEOFV-UHFFFAOYSA-N 430.473 4.689 0 1 IJAF Fc1cccc([C@@H]2C[C@H]2c2nc3c(I)cnc(Cl)c3[nH]2)c1F 587152816 RIVXBEHGNHIRCQ-JGVFFNPUSA-N 431.611 4.765 0 1 IJAF COc1ccc(-c2nc3cc(Br)cc(F)c3[nH]2)c(I)c1 587179882 IFGXPNPYPPJKGG-UHFFFAOYSA-N 447.045 4.745 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1ccccc1N1CCC(C(=O)OCC)CC1)CC2=O 587476057 SSOJDJRJRXEDJL-DEOSSOPVSA-N 437.536 4.831 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CC3(CC(NC(=O)OC(C)(C)C)C3)C2)N1 587746848 IJKCOIPESJLHOM-DLMFLGNESA-N 439.369 4.785 0 1 IJAF Cc1cnc(O)n1-c1ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587756178 RHJMHRXNBOWKBL-GTJPDFRWSA-N 430.321 4.586 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2cccnc2)(c2ccc3c(c2)CCO3)N1 587771639 BZNLDZONZSWXDY-FATZIPQQSA-N 439.328 4.744 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1nccc(-c2cn(C)nc2C)n1 587860381 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OYRXYIUNONBFEX-MBSDFSHPSA-N 446.422 4.738 0 1 IJAF COc1ccc(NC(=O)NC[C@@H](c2ccccc2)N2CCN(C3CCCCC3)CC2)cc1 28522335 OMRQJXNDCQSFIT-VWLOTQADSA-N 436.600 4.508 0 1 IJAF C[C@H]1C[C@@H](N(C(=O)/C=C/C(=O)O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1 49034338 FCEVNEIFHZUWND-ARDPSPKTSA-N 440.499 4.841 0 1 IJAF O=C1OC2(CCC(CNc3cnc(-c4ccccc4F)cn3)CC2)CN1c1ccccn1 64540947 WFZNQFDFYRPLBD-UHFFFAOYSA-N 433.487 4.675 0 1 IJAF COC(=O)c1cc(CNc2ccc(NC(=O)Nc3ccccc3)cc2)cc(C(=O)OC)c1 71281290 QXVBUWXIRURLMY-UHFFFAOYSA-N 433.464 4.516 0 1 IJAF O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)[C@H](c1ccccc1)N1CCOCC1 71318900 XDSJAVODDBBULW-QHCPKHFHSA-N 434.923 4.583 0 1 IJAF Cc1cccc(-c2nn(CCC(=O)Nc3ccccc3)cc2-c2ccc3nccnc3c2)n1 72182626 XZIUCFXXNUZGBF-UHFFFAOYSA-N 434.503 4.893 0 1 IJAF CCC[C@@H](Oc1cnn(-c2ccc(CC)cc2)c1)c1ccc(C(=O)NCCC(=O)O)cc1 73240594 FQLLFPNDAZADIR-HSZRJFAPSA-N 435.524 4.559 0 1 IJAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1ccc(C(C)(C)C)cc1 82192844 TZEHDKQPDVYRRW-WHBSHKGWSA-N 448.607 4.753 0 1 IJAF O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4cccc(O)c4[C@]2(CCN3CC2CC2)C1 101008070 IWZLUXJMEHSPFL-XNFLFYSQSA-N 445.603 4.812 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc(Nc2ncc(N=O)c(OCC3CCCCC3)n2)cc1 103177405 NQIYAEQYNSJUOZ-UHFFFAOYSA-N 447.561 4.608 0 1 IJAF CS(=O)(=O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1CO 115231456 XDIYYOPUXNRTAX-UHFFFAOYSA-N 433.448 4.518 0 1 IJAF CCOc1cccc(F)c1[C@H]1C[C@@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)c(Cl)c1 166312514 PJQSLZJZSLCYBD-HUUCEWRRSA-N 447.812 4.611 0 1 IJAF COCCC(=O)N[C@H]1CC[C@H](CCN2CCC(c3ccc(F)c4occc34)CC2)CC1 169089371 XTUBFYJCRZIUBT-PUZFROQSSA-N 430.564 4.853 0 1 IJAF CC(=O)NCc1cccc(CNC(=O)C2CCN([C@H](C)c3cccc4ccccc34)CC2)c1 169312119 OMXMGTMFMGBRMX-HXUWFJFHSA-N 443.591 4.565 0 1 IJAF CC/C=C/C(=O)O[C@H]1[C@@H](OC(=O)CCCC)c2c(ccc3ccc(=O)oc23)OC1(C)C 238773443 OCCHZOSPYLEXCT-VYPDXDIHSA-N 428.481 4.617 0 1 IJAF CC(C)[C@@H]1O[C@H]2C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@@H](C)CC1=O 255259701 PPYLXDSALBJJSA-AKIVPQEGSA-N 430.629 4.814 0 1 IJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nc1-c1ccc(F)c(F)c1 261159880 QQNPEAWJPYAZTQ-SFHVURJKSA-N 446.837 4.635 0 1 IJAF Cc1cc(Br)c2[nH]c(-c3sccc3S(=O)(=O)Nc3cccnc3)nc2c1 586952573 IRATZRZPYRYZER-UHFFFAOYSA-N 449.355 4.558 0 1 IJAF Brc1ccc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c2n1 586965894 UPRQPODYMXKYCR-UHFFFAOYSA-N 441.358 4.530 0 1 IJAF CCc1cc(O)nc(SCc2nc3cc(OCC(C)C)c(Br)cc3[nH]2)n1 586968793 WIQZYLDIAJYXTC-UHFFFAOYSA-N 437.363 4.711 0 1 IJAF CC(C)(C)OC(=O)NC(C)(C)C(C)(C)c1nc2cccc(I)c2[nH]1 587201181 JCBAHXOBOVKOIT-UHFFFAOYSA-N 443.329 4.748 0 1 IJAF O=C(N[C@@H](c1ccccc1)c1nc2cnncc2[nH]1)OCC1c2ccccc2-c2ccccc21 587222941 MCKHTPDLZIASFE-VWLOTQADSA-N 447.498 4.981 0 1 IJAF O=C1c2ccc(O)cc2O[C@](c2ccc(F)cc2)(c2ncccn2)[C@H]1c1ccc(F)cc1 587340784 ZEEBMUCBRDWPLC-DHLKQENFSA-N 430.410 4.763 0 1 IJAF CCOC(=O)C[C@@]1(Cc2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587345163 DZMVAEGCESOGFV-AOYPEHQESA-N 434.463 4.825 0 1 IJAF CCOC(=O)[C@]1(c2cc(C)ccc2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351769 UZOMYOBBKFZFTF-JYFHCDHNSA-N 434.463 4.966 0 1 IJAF O=Cc1cc(Br)cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587538814 GSJMDWOKUQIVJF-NQIIRXRSSA-N 425.234 4.670 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccn1[C@H](C(=O)O)c1ccccc1 587574559 BPANBPLCLVAZEB-WRALFONMSA-N 441.439 4.571 0 1 IJAF CC[C@]1(CC(=O)Oc2cccc(OC)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598962 CNQNQMJSASKGKP-RCZVLFRGSA-N 434.444 4.507 0 1 IJAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(C(=O)O)oc12 587619049 WNQNFRHINSDMAN-CVDCTZTESA-N 432.384 4.548 0 1 IJAF O=C(c1ccc2ccccc2c1O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587657125 VZMLYYWKDFDDML-UHFFFAOYSA-N 428.394 4.889 0 1 IJAF Cc1nc(O)c(Br)cc1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587676277 DTBQHYCMXSYTIM-QPFGOUBPSA-N 444.142 4.557 0 1 IJAF COc1cccc([C@]2(CC(=O)C(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587723738 XLUWCZIDDZCVIG-YBTHPKLGSA-N 442.275 4.599 0 1 IJAF CCOC(=O)c1cc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)nc1C 587769374 NIOFHBJINQQEHM-WIUDPPPLSA-N 435.337 4.574 0 1 IJAF O=C(N[C@@H](CCc1ccccc1)C(=O)N=c1cc[nH]cc1)c1cccc(-c2ccccc2)c1 621429243 OFUWSSXHLDSGKM-SANMLTNESA-N 435.527 4.540 0 1 IJAF Cc1ccc(C[C@H](N)COc2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)cc1 653665382 MKVUPKGXBZLEGI-IBGZPJMESA-N 430.577 4.889 0 1 IJAF CCOC(=O)CCC[C@]1(C(F)(F)F)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962627795 HXYVFLTYBRTEPP-XUZZJYLKSA-N 446.513 4.925 0 1 IJAF COc1ccc(Cn2c(C)cc3c2CC(C)(C)C[C@@]32NCCc3c(C)ccnc32)cc1OC 963065519 FCJUWEPRNZDFMD-MUUNZHRXSA-N 445.607 4.927 0 1 IJAF CCC[C@H](CO)NC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772624301 IZQXXXRWCROVLJ-CMQXMCPJSA-N 441.535 4.763 0 1 IJAF Cc1cc(CCCOc2ccc3oc(-c4cc5cccn5cn4)c/c(=N\O)c3c2)ccn1 1772626958 VSOCOTWHUMRARV-XAYXJRQQSA-N 426.476 4.752 0 1 IJAF CCOC(=O)C1CCN(c2nc(-c3ccc(Br)cc3)nc3ccccc23)CC1 8583188 CNKARPAIMOXWLT-UHFFFAOYSA-N 440.341 4.839 0 3 IJAF C[C@H]1CN(Cc2ccccc2)[C@H](C)CN1[C@H](c1ccc(CC(=O)O)cc1)c1cccc(O)c1 28570526 PEPYORXERLWAHR-PHVLTXCSSA-N 444.575 4.704 0 1 IJAF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N[C@H](CCC(=O)O)C(=O)O)C(C)(C)CCC1 29569894 YZWNENMMELSAQI-DKSJAQKSSA-N 429.557 4.952 0 1 IJAF CCn1c([S@](=O)c2ccccc2Cl)nc2cnc(Oc3c(F)cccc3F)nc21 40567424 DGZLTMOQIZELRD-LJAQVGFWSA-N 434.855 4.737 0 1 IJAF CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(F)cc6F)[nH]c5c4)[nH]c3c2)CC1 66075117 GOYTTZQBYVHZNE-UHFFFAOYSA-N 444.489 4.803 0 1 IJAF CNC(=O)c1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-n1cnc(C)c1 72178263 ZFLZIPAIKWZUSL-KRWDZBQOSA-N 429.499 4.915 0 1 IJAF COc1cc2nc(NCCCn3ccnc3)nc(NC[C@@H](C)c3ccccc3)c2cc1OC 82126659 WVZRGTLNVDUANS-GOSISDBHSA-N 446.555 4.561 0 1 IJAF O=C(NCC1(CO)CCCCC1)c1nc2c(-c3ccccc3)cccc2n1CC(F)(F)F 103268379 WSLLFUZFPYVTFT-UHFFFAOYSA-N 445.485 4.938 0 1 IJAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)Nc4ccc(Cl)cc4)c3)ncnc12 114347235 FMVOHEIVPWGQQI-UHFFFAOYSA-N 446.898 4.638 0 1 IJAF COc1ncccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)c2)cc1 169695786 JMKFIYHFYVINGZ-SFTDATJTSA-N 448.544 4.625 0 1 IJAF COc1cc(F)cc(N(CCCN2CCCC2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1 204168488 LPAVQJHVSDAOKU-UHFFFAOYSA-N 446.530 4.792 0 1 IJAF CCOC(=O)c1cc2cc(N3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)ccc2o1 299831542 QNZLEIMCMTUQOB-UHFFFAOYSA-N 446.425 4.591 0 1 IJAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C 299882198 PHWPRKHRMOUZGV-PMKFLEJQSA-N 444.660 4.706 0 1 IJAF CC1(C)OC(=O)C[C@@H]1c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 586906524 NHLNJBBWQMKIDS-CYBMUJFWSA-N 435.377 4.782 0 1 IJAF CN(C)c1ccc([C@@H]2CC(=O)Cc3nc4ccc(O)c5c4c(c32)-c2ccccc2C5=O)cc1 586989119 XLWPCOPMUQOTRJ-FQEVSTJZSA-N 434.495 4.865 0 1 IJAF O=C1C[C@@H](Cc2nc3ccc(Br)cc3[nH]2)c2c(Br)cccc2O1 587004084 QGOOJMOJKYFPMR-SECBINFHSA-N 436.103 4.723 0 1 IJAF CCOC(=O)c1cc(Br)c2[nH]c(CCc3cc(F)c(F)c(F)c3)nc2c1 587139640 NAGQVZVMCVQFGK-UHFFFAOYSA-N 427.220 4.705 0 1 IJAF COc1ccc(Cl)c(-c2ccc(-c3nc4ccc(S(=O)(=O)O)cc4[nH]3)cc2F)c1 587143271 PCZKJTREBKKOPO-UHFFFAOYSA-N 432.860 4.945 0 1 IJAF CN(C)[C@@H](c1ccc(F)cc1)c1nc2c(Br)ccc(Br)c2[nH]1 587163428 LDOQEDXQNIZABQ-HNNXBMFYSA-N 427.115 4.878 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(-c4ccc(F)cc4)n(C)c3C)[nH]c2c1 587166380 RKHRYDLMHTZROP-UHFFFAOYSA-N 440.544 4.713 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2C(=O)c2c(Br)cccc21 587372764 RDYBWDJBBIJPFD-QHCPKHFHSA-N 434.289 4.793 0 1 IJAF COc1cc2c3c(c1)O[C@](C[C@@H](C)CC(=O)O)(c1ccc(Br)cc1)[C@@H](C2)C3=O 587416435 AWXDZQTYYOZRHL-KRYGIPSASA-N 445.309 4.602 0 1 IJAF COc1cc2c3c(c1)O[C@@]1([C@H]4CC[C@H]1Cc1cc(Br)ccc1C4)[C@@H](C2)C3=O 587421038 ZSCJZXUWZBEFMI-QQVQHEQESA-N 425.322 4.769 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](CC(=O)OCC)(c1cc(F)c(F)c(C)c1F)CC2=O 587465343 HVJSHMJKFBVVBU-QHCPKHFHSA-N 436.426 4.884 0 1 IJAF C[C@H]1CN(Cc2ccccc2)C[C@@H](C)[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587584653 AATQNYSBIULDBR-FSKFMFSLSA-N 429.516 4.881 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(Cc3ccccc3)CC2(F)F)N1 587715410 CMBPEKAJWDPIDG-XOBRGWDASA-N 439.319 4.859 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(C[C@@H]3CC[C@H](C2)N3C(=O)OC(C)(C)C)N1 587772853 XLBVCWGDHNQERZ-IXZKESODSA-N 439.369 4.880 0 1 IJAF CCOC(=O)[C@]1(c2ccc3c(c2)CCCC3)N[C@H](C)Cc2ccc(F)c(Br)c21 587797146 LVYWXJPYHBKYLU-QKFKETGDSA-N 446.360 4.808 0 1 IJAF O=C(Nc1nnc(Nc2ccccc2)s1)c1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1 653808088 JINSGXWXKYXICS-RHNCMZPLSA-N 438.509 4.556 0 1 IJAF CCOC(=O)CC[C@]1(c2cccnc2Cl)c2ccsc2CCN1Cc1cccn1C 962372983 LESBYKFLJOVCGZ-HSZRJFAPSA-N 444.000 4.780 0 1 IJAF Cc1c([C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cnn1-c1ccc(Cl)cc1 962672953 UNWAQOHVWKBREZ-DHLKQENFSA-N 446.938 4.570 0 1 IJAF CC(=O)C[C@H]1C(=O)CC(C)(C)C[C@]12NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962961160 QYGQKIOYZBVDJX-WMZHIEFXSA-N 437.502 4.537 0 1 IJAF C[C@@H](O)[C@@]1(c2ccc(Cl)s2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962964665 YVWOLEWJXDGTMN-CWTRNNRKSA-N 431.907 4.696 0 1 IJAF CC[C@]1(CCc2ccc(Br)cc2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963223775 HPXDMMPRIBUDPG-JTHBVZDNSA-N 439.353 4.834 0 1 IJAF CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1c(I)ccnc1OCC 963228157 KUJCBHCDVOWGRU-IFXJQAMLSA-N 436.337 4.831 0 1 IJAF CN1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](c3ncc(F)cc3F)CC2)C1 1857558579 JQGOFIQFKDRWTJ-HDJSIYSDSA-N 429.902 4.981 0 1 IJAF COc1ccc(-c2noc(-c3cc(Br)ccc3OC)c2C(=O)NC(C)C)cc1 774348 ZJGFCIWYIVKKOT-UHFFFAOYSA-N 445.313 4.927 0 1 IJAF COc1cc(-c2cncc(N[C@H](C)c3cccc(NC(=O)c4cccnc4)c3)n2)ccc1O 3819676 OGUXIIVNLOQWIC-MRXNPFEDSA-N 441.491 4.678 0 1 IJAF CCOC(=O)Cc1ccc(Nc2nc3cc(C(F)(F)F)ccc3nc2C(=O)OCC)cc1 5582415 ZSWJNNWIDHHZOA-UHFFFAOYSA-N 447.413 4.675 0 1 IJAF COc1cc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc1C(C)=O 13740872 XPIKLKLJSVJPIO-UHFFFAOYSA-N 426.488 4.827 0 1 IJAF CC(C)S(=O)(=O)Nc1cccc([C@@H](c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1 13761618 QXFFMPDDRMQRJB-NRFANRHFSA-N 445.581 4.696 0 1 IJAF O=C(O)CCC/C=C\C[C@@H]1[C@@H](NS(=O)(=O)c2ccc(Cl)c(Cl)c2)CC[C@H]1F 28230412 DHKYOTGHYYFQAZ-LDSTVHHRSA-N 438.348 4.590 0 1 IJAF O=c1ccn(CCCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1 35902249 FFLDZAKVEMMCDE-UHFFFAOYSA-N 440.543 4.716 0 1 IJAF O=C(Nc1ccc(CCN2CCOCC2)cc1C1=CCCCC1)c1nc2ccccc2[nH]1 146925006 VDQRMVHTCNUKBN-UHFFFAOYSA-N 430.552 4.647 0 1 IJAF CN(Cc1nccs1)S(=O)(=O)c1ccc(Nc2nc(-c3ccccc3)cs2)cc1 169341188 VNVRXPXRVIFIBO-UHFFFAOYSA-N 442.591 4.831 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](N)CC[C@]5(C)[C@@]4(O)CC[C@]32C)O[C@]12CC[C@@H](C)CO2 255270465 TYTOQBWFLJGSRP-RNHXJTMMSA-N 431.661 4.875 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc(F)c(F)cc3[nH]2)c1 586930276 JIDOQWAKMVTNQT-UHFFFAOYSA-N 448.539 4.529 0 1 IJAF Cc1ccc2nc(C[C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)[nH]c2n1 586996373 LQMAKUUPMGILNL-MRXNPFEDSA-N 445.361 4.707 0 1 IJAF COc1ccc(NC(=S)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1F 587656379 YOALCMWWZUZHFP-UHFFFAOYSA-N 441.434 4.735 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(F)(F)F)(c2cccs2)N1 587705859 NTPBROUWSINLSL-FVMDXXJSSA-N 436.268 4.949 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2ccccn2)(c2ccco2)N1 587768478 CZHFZFZQDXWAMY-ZSEKCTLFSA-N 429.289 4.627 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(C(=O)OC(C)(C)C)CC23CC3)N1 587777070 YYWCKFHVMGDFTK-ASSNKEHSSA-N 439.369 4.739 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)COc1ccc(Br)cc1C 587869922 UUVBWJFADUKDNK-UHFFFAOYSA-N 433.277 4.878 0 1 IJAF Cc1ccc(C(c2ccc(C)cc2)N2CCN(C(=O)COc3ccccc3C)CC2)cc1 653918612 KLNRIUKPFGHQPY-UHFFFAOYSA-N 428.576 4.924 0 1 IJAF COc1cccc2cc3c(nc12)[C@](c1ccc(F)cc1F)(c1ccccc1C(=O)O)NCC3 963062486 DLWRJZNYJHLGLS-AREMUKBSSA-N 446.453 4.657 0 1 IJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]12C=C(c1ccccc1)CCC2 963134464 APAZUCFRJNPOJI-FDDCHVKYSA-N 426.538 4.852 0 1 IJAF Cn1c(NCCc2ccc(-c3ccc(Cl)cn3)cc2)nc2cc(Cl)ccc2c1=O 1772587285 HUMURFAHXSGXLV-UHFFFAOYSA-N 425.319 4.957 0 1 IJAF CCOC(=O)c1cc2n(n1)C[C@H](c1ccccc1)N2C(=O)Nc1cccc(C(F)(F)F)c1 1772588080 OQWUQKPGPSMCBX-GOSISDBHSA-N 444.413 4.872 0 1 IJAF c1ccc(COc2cccc(Nc3ncnc4cc5c(cc34)OCCOCCO5)c2)cc1 1857535367 DGAINUQYXYGZRZ-UHFFFAOYSA-N 429.476 4.740 0 1 IJAF c1ccc2c(c1)ccn2-c1ccnc(Nc2ccc(OCCCN3CCSCC3)cc2)n1 1857572263 TZUQXLOOXDNJEY-UHFFFAOYSA-N 445.592 4.982 0 1 IJAF O=S(=O)(Nc1ccccc1C(F)(F)F)c1cccc(-n2cc(-c3ccccc3)nn2)c1 1857602428 NCZYVJFHADDKOG-UHFFFAOYSA-N 444.438 4.754 0 1 IJAF CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@]3(C)C[C@H]4CC5=C(C[C@@]4(C)[C@@H](O)[C@H]32)C(=O)OC5)C1(C)C 2356621527 FKMXCQXBHNFPOC-QOPUBINYSA-N 444.612 4.811 0 1 IJAF CC(=O)Nc1cc(-c2ccccc2Cl)cn2c(-c3ccc(S(C)(=O)=O)cc3)cnc12 61895928 UFWHRRKWNKTEFO-UHFFFAOYSA-N 439.924 4.684 0 3 IJAF COc1cc(CCC[C@H](O)COc2cccc3c2[C@@]2(O)CCCCC[C@@H]32)cc(OC)c1 1634628 JDKJYJAISDYKKQ-FPDDQMOCSA-N 426.553 4.715 0 1 IJAF CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4ccccn4)c3)o2)c1 8582015 HTIZPBXCJPQDEM-UHFFFAOYSA-N 435.505 4.949 0 1 IJAF in-vivo CCCNC[C@@H](O)COc1ccc2c(=O)c(-c3ccccc3)c(-c3ccccc3)oc2c1 29563809 AACJRDQBZYMCIZ-OAQYLSRUSA-N 429.516 4.866 0 1 IJAF COc1cccc(CCNc2nc(NCc3ccccc3)c3cc(OC)c(OC)cc3n2)c1 38451840 JQXXGZCNNKFGTR-UHFFFAOYSA-N 444.535 4.922 0 1 IJAF Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCCC2)cc1 73221308 BFODPUUHEITNCL-KRWDZBQOSA-N 446.617 4.580 0 1 IJAF COc1cc2nc(N3CCCCCC3)nc(NCc3c(F)cccc3F)c2cc1OC 82129714 LYFBKSSLEQQQQR-UHFFFAOYSA-N 428.483 4.918 0 1 IJAF Cc1nc2ccccn2c1-c1ccnc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)n1 95598323 BGXOHPVLYIEUCQ-UHFFFAOYSA-N 449.518 4.546 0 1 IJAF O=C(NC(=S)Nc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 96937816 PRNSGUXODRTOMU-UHFFFAOYSA-N 434.471 4.944 0 1 IJAF Cc1nc(N[C@@H](C)c2cccc(-n3nnnc3C)c2)cc(-c2ccc3ncsc3c2)n1 142019964 YOXLEJMVCNDUOS-ZDUSSCGKSA-N 428.525 4.519 0 1 IJAF COc1cccc(OC)c1[C@@H]1CCCC(=O)N1Cc1cnc(OC(F)F)c(C2CC2)c1 167280653 YSOJTQZCXHMSCR-KRWDZBQOSA-N 432.467 4.831 0 1 IJAF CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(-c2ccc(C(=O)O)cc2)cc1 169330452 OQHSVNPVVJLMNI-UHFFFAOYSA-N 433.895 4.845 0 1 IJAF O=C(Cc1cccc(OCCCN2CCCCC2)c1)Nc1nc(-c2ccncc2)cs1 202487182 BDHSWFJGPZRHLH-UHFFFAOYSA-N 436.581 4.641 0 1 IJAF O=C(O)C[C@H](NC(=O)c1cccc(-c2ccccc2F)n1)c1cccc(C(F)(F)F)c1 203336835 PDJFFKCYUDHVEY-IBGZPJMESA-N 432.373 4.852 0 1 IJAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@H](C)c2ccc(Oc3ccc(F)cc3)cn2)n1 221131905 SUSODDZMTBLOMI-FOIQADDNSA-N 437.475 4.957 0 1 IJAF C[C@@H]1CN(C(=O)c2cccc(C(F)(F)F)c2Cl)Cc2nnn(-c3ccc(F)cc3)c21 226008892 ALZOMQVGKZGWBG-LLVKDONJSA-N 438.812 4.838 0 1 IJAF O=C1c2ccoc2CC[C@@H]1Cc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 586906603 DIRZRTHINKIROA-MRVPVSSYSA-N 429.192 4.805 0 1 IJAF Cc1cc(-c2nc3ccc(O)c4c3c(c2CC(=O)O)-c2ccccc2C4=O)cc(C)c1O 586991089 LIBFGPQKGRINMG-UHFFFAOYSA-N 425.440 4.768 0 1 IJAF Cc1ccc(-c2nc(-c3nc4c(I)cnc(Cl)c4[nH]3)cs2)o1 587016447 LRRQCJROLODTIL-UHFFFAOYSA-N 442.669 4.908 0 1 IJAF FC(F)(F)c1nc(Cl)[nH]c2nc(-c3cccc(OCn4cc(Cl)cn4)c3)nc1-2 587082899 YLADEDWRUYKKMI-UHFFFAOYSA-N 429.189 4.530 0 1 IJAF Oc1nc2cc3nc(-c4ccc(Oc5ccc(F)cc5Br)nc4)[nH]c3cc2[nH]1 587161031 KKBNUJIWQGLVNG-UHFFFAOYSA-N 440.232 4.901 0 1 IJAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2cc3cn[nH]c3cc2[nH]1 587222504 YRGFFRSMXXERNY-KRWDZBQOSA-N 449.511 4.529 0 1 IJAF C[C@@]1(CCCOc2ccccc2C(N)=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338208 RBLCMQVUJVZZRV-BVAGGSTKSA-N 449.478 4.607 0 1 IJAF Cc1ccncc1[C@@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342224 ZXQDIQWMXKRVBS-AOYPEHQESA-N 426.447 4.932 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(CCC(=O)N(Cc3ccccc3)CC2)[C@@H]1c1ccc(F)cc1 587342972 ILUWKCLRFPPRGC-XNMGPUDCSA-N 445.490 4.842 0 1 IJAF O=C1c2ccc(O)cc2O[C@](Cc2ccccc2)([C@@H]2CCCNC2)[C@@H]1c1ccc(F)cc1 587344154 GCMNKTCIOHHQHX-CMTYHFORSA-N 431.507 4.871 0 1 IJAF COc1cc2c3c(c1)O[C@](C)([C@H](C)Oc1ccc4c(C)c(C)c(=O)oc4c1C)[C@@H](C2)C3=O 587452280 KJWHSFWSSBKLPK-SRPFZCJZSA-N 434.488 4.700 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1c(-c3ccc(C)cc3)nn3ccnc(O)c13)CC2=O 587485321 RUABQNWHQVCIDT-FQEVSTJZSA-N 429.476 4.775 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(Cl)cnc1Br 587548153 SLTAVGJFYVKRKT-CRAIPNDOSA-N 432.657 4.906 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CCN(c1nc3ccccc3o1)CC2 587581315 GWSSPRGJSMPUEW-NRFANRHFSA-N 428.444 4.534 0 1 IJAF O=C(c1ccccc1OC(F)(F)F)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587657886 DBZIRFDZLCDTHF-UHFFFAOYSA-N 428.341 4.790 0 1 IJAF COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC(F)F 587716600 JPYJPNLCLBPCOD-GIGQVBGESA-N 430.264 4.864 0 1 IJAF CCN(C)C(=O)Oc1cccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587740357 JMXJNYPMOPPKBL-YEJXKQKISA-N 435.337 4.836 0 1 IJAF COC(C)(Cc1ccccc1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21)OC 587792114 LDQOJJHVVHTSES-FPTDNZKUSA-N 436.365 4.937 0 1 IJAF COc1cc2c(cc1OC)[C@@](C)(c1sc(-c3ccc(C)n3C)nc1C)N(C)[C@H](C)C2 962620304 FTCRAKFECMDECV-MYYSRTQBSA-N 425.598 4.923 0 1 IJAF CN1C(=O)C[C@@H]2CN[C@@H](c3ccc(-c4ccc(Br)cc4F)o3)c3cccc1c32 963037816 WCEMORQDSHGWQL-VERVWZFWSA-N 441.300 4.991 0 1 IJAF COc1ccc2c(c1)OC=C(c1ccccc1)[C@]21N[C@H](C)Cc2c(OC)ccc(OC)c21 963634617 KYLPAKMXLGAGHA-XGCWNURASA-N 429.516 4.924 0 1 IJAF CCN(CC)CCCN=c1[nH]c(/C=C/c2ccc(F)cc2)nc2cc(OC)c(OC)cc12 1857542674 LCPGVFAURAWTHD-JLHYYAGUSA-N 438.547 4.522 0 1 IJAF NC(=S)c1cccc(-c2cn(CCC(F)F)c3cc(CNc4cnc[nH]4)ccc23)c1 1857600745 PFHSAZVSGMXIJU-UHFFFAOYSA-N 425.508 4.933 0 1 IJAF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](COc3ccc4ccc(=O)oc4c3)[C@H](C)[C@H](O)C[C@H]2C1(C)C 2356759161 NPUVRNZYESFGGV-OAYHFGSSSA-N 442.552 4.563 0 1 IJAF O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1NC(=O)c1cccc2ccccc12 13476869 CCGCFWQRXNPAAA-DEOSSOPVSA-N 438.483 4.518 0 1 IJAF CCCN(CCCCc1ccc2c(c1)OCO2)CCOc1cc(F)cc2c1OCCC2=O 13780407 SHAQMXHGPVFXFV-UHFFFAOYSA-N 443.515 4.633 0 1 IJAF Fc1ccc(Cn2c(NC3CCN(CCc4ccncc4)CC3)nc3ccccc32)cc1 29566588 VOBQXULJPFYESQ-UHFFFAOYSA-N 429.543 4.738 0 1 IJAF O[C@@H](CSc1ccccc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 43012040 OZJCUEXWIZYSQJ-MRXNPFEDSA-N 445.934 4.795 0 1 IJAF Cc1cccc2[nH]c(-c3cccc(-c4cccc(C(=O)NCCc5cn(C)cn5)c4)c3)nc12 45194145 NLGLRDDZNAOTJN-UHFFFAOYSA-N 435.531 4.911 0 1 IJAF COC(=O)C[C@@H](c1ccccc1)c1c2c(c(O)c3c1O[C@H](C)[C@H](C)C3=O)C=CC(C)(C)O2 59729628 RAHPEWVPJAMHRZ-DAYGRLMNSA-N 436.504 4.871 0 1 IJAF COc1ccc2cc3[n+](cc2c1NCCc1ccc(F)cc1)CCc1cc2c(cc1-3)OCO2 73157206 FTAXNKBQHSEZFA-UHFFFAOYSA-O 443.498 4.881 0 1 IJAF Cc1ccccc1CNc1ncnc2c1nc(C(C)C)n2CCCCOC(=O)C(F)(F)F 82180465 YBAPSFMRSLPZEO-UHFFFAOYSA-N 449.477 4.756 0 1 IJAF O=C(O)C[C@H]1O[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O 95604514 PLSLYOZGYCPTIL-HLAWJBBLSA-N 434.319 4.888 0 1 IJAF O=C(O)c1nc2ccccc2n([C@@H]2C[C@@H]3CCC[C@H](C2)N3[C@@H]2C[C@H]3CCC[C@H](C3)C2)c1=O 100617107 COTYYZPYDJKKIS-KAOPESFCSA-N 435.568 4.622 0 1 IJAF COc1cccc([C@@H]2c3cc4c(cc3O[C@@H](NNc3ccccc3)[C@@H]2C)OCO4)c1OC 105520904 ZTDFKWAUUJWEMX-GKLUMCFYSA-N 434.492 4.536 0 1 IJAF CC(=O)NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1 253640288 XYSQOIIXIWJRBF-GGYDESQDSA-N 441.927 4.614 0 1 IJAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(Cl)cc(F)c2[nH]1 586934930 DGWQSKKLWKDFOQ-HNNXBMFYSA-N 441.981 4.745 0 1 IJAF CC(C)(C)c1cccc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c12 587002041 IGIVADSHJYDQOM-UHFFFAOYSA-N 428.330 4.591 0 1 IJAF CCC[C@H](NC(=O)c1cc2ccccc2s1)c1nc2cc(OC)c(C(=O)OC)cc2[nH]1 587035821 ZOYLNETWDLCUNA-HNNXBMFYSA-N 437.521 4.844 0 1 IJAF COC(=O)[C@@H](Oc1ccc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1)c1ccccc1 587398941 GTGGJUXUYNIASP-OZXSUGGESA-N 431.488 4.751 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC)c(CN3CCSCC3)c1)CC2=O 587496708 SQCKOMJEMIZYIV-HSZRJFAPSA-N 427.566 4.609 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(F)cc(Br)c1O 587568815 NJSSWFGCEJWIAI-OXJNMPFZSA-N 431.213 4.702 0 1 IJAF COc1cc2c(c(OC)c1OC)[C@@]1(CCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601040 QAOMOJHKGAGDPS-QFQXNSOFSA-N 448.471 4.611 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCc3nccn3C)cc2)N1 587756543 RWOIGEXWEDUETC-YEJXKQKISA-N 430.321 4.524 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N1 587770338 PXYRNZOCBFMUKW-FABXCBLPSA-N 443.357 4.536 0 1 IJAF CCOc1ccc(C(=O)[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OCC 587799194 AZKMPWBOPMUYBQ-MPBGBICISA-N 436.321 4.844 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(c2ccc3c(c2)CCC3)N1 587825177 BMJPKJZNGALSGD-DMZKTXOQSA-N 432.333 4.720 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(C3CCCCC3)cc2)(C(O)O)N1 587828314 SFKFTCSXVNJIJF-QKFKETGDSA-N 448.376 4.724 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(OC3CCOCC3)cc2)N1 587833148 FRGLAMQDPKWDFF-FPTDNZKUSA-N 434.349 4.944 0 1 IJAF COc1ccc2cc([C@@H](C)c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)ccc2c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c2ccccc2)C(=O)[C@H]1CC(=O)Nc1ccc(Br)cc1 61923192 NEUYKWPMJAZFHB-LJQANCHMSA-N 429.358 4.505 0 3 IJAF COc1ccc(-c2cnc3c(NC(C)=O)cc(-c4cc(F)ccc4OC)cn23)cc1OC 61929020 YJZQESKOKSOFQC-UHFFFAOYSA-N 435.455 4.792 0 3 IJAF Cc1c(C(=O)Nc2ccc(Cl)cn2)sc2ncnc(N3CCc4ccccc4C3)c12 2931476 NHJBCXMZFNEPMF-UHFFFAOYSA-N 435.940 4.863 0 1 IJAF Cc1c(Cl)cccc1-n1nc(C)c2c(C)cc(=O)n(CC(=O)N[C@H](C)c3ccccc3)c21 9645141 VIXYEWBNEMHEPI-QGZVFWFLSA-N 448.954 4.643 0 1 IJAF CCCCN(CC)c1nc(C)nc2c1ncn2-c1c(Br)cc(OC)cc1OC 13795025 VJMBTPYFFSIGFI-UHFFFAOYSA-N 448.365 4.530 0 1 IJAF CS(=O)(=O)c1ccc(-c2nc(SCc3cccs3)cc(C(F)(F)F)n2)cc1 29132825 SAHDFXJZEQLAHV-UHFFFAOYSA-N 430.498 4.920 0 1 IJAF C[C@H](C(=O)NCCCC(=O)O)[C@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 40822449 XXBSRLZDUBIABE-FSJRDURWSA-N 431.617 4.543 0 1 IJAF CONC(=O)CCCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C 49807568 AUDDVHVKFCSEGW-HSCCXWHYSA-N 433.633 4.835 0 1 IJAF COc1ccccc1NC(=O)N1CCC(c2nnc(-c3ccc4ccccc4n3)o2)CC1 72179474 DQXDTMOINWIRGY-UHFFFAOYSA-N 429.480 4.705 0 1 IJAF CCCc1nc2c(NCc3cccc(C(F)(F)F)c3)ncnc2n1CC[C@@H]1CCCN1C 82179021 UTIWAGNIGIIXIV-SFHVURJKSA-N 446.521 4.894 0 1 IJAF C[C@H](CNc1ncnc2c1nc(-c1cccnc1)n2CC[C@@H]1CCCN1C)c1ccccc1 82188128 AKVPLQDRUWUYAH-KNQAVFIVSA-N 441.583 4.588 0 1 IJAF O=C(Nc1ccccc1Cl)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1ccccc1 95893625 YQBDQANYVYAZRB-SGNDLWITSA-N 433.939 4.721 0 1 IJAF N=C(N)c1ccc2nc(-c3ccccc3-c3nc4ccc(C(=N)N)cc4s3)sc2c1 96909282 QHMWLIQSMVDSKO-UHFFFAOYSA-N 428.546 4.808 0 1 IJAF COc1cc([C@@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)Nc2ccccn2)ccc1O 103540118 QXIBQDXDBGNKAV-QFIPXVFZSA-N 433.508 4.879 0 1 IJAF C[C@H]1[C@@]2(O)[C@@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 253634442 SYYHBUHOUUETMI-QKIBOHHKSA-N 430.629 4.829 0 1 IJAF CC(C)CCOc1ccc(Br)cc1-c1nc2ccc(S(C)(=O)=O)cc2[nH]1 586981039 DNLZMMSWHAUNGK-UHFFFAOYSA-N 437.359 4.821 0 1 IJAF O=c1c(-c2nc3ncc(C(F)(F)F)cc3[nH]2)cc(Br)cn1Cc1ccccc1 587006694 NTGAFSAKZCIPSX-UHFFFAOYSA-N 449.230 4.616 0 1 IJAF CCOC(=O)[C@H](c1ccccc1)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587347628 LUZAAQIIOJINJT-UMFSSWHCSA-N 434.463 4.996 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1cc(Cl)c(=O)n(Cc4ccc(Cl)cc4)c1)[C@@H](C2)C3=O 587418386 ATYZPBYIIVRNIX-HTAPYJJXSA-N 442.298 4.701 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](c1ccc(F)cc1F)(C1CCN(C(C)=O)CC1)CC2=O 587466614 MOWWOYYNCUAWCZ-RUZDIDTESA-N 443.490 4.742 0 1 IJAF CCCc1c(O)ccc2c1OC(c1ccc(C(=O)O)cc1)(c1ccc(C(=O)O)cc1)CC2=O 587490320 RJOOHGDXHJDGAM-UHFFFAOYSA-N 446.455 4.650 0 1 IJAF O=C(O)COc1ccc([C@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587521049 HZRNYVRGGYIHPY-HHHXNRCGSA-N 428.484 4.938 0 1 IJAF CCOC(=O)C[C@]1(c2ccc(F)c(C)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587556809 KISVTOPGFANYBN-RCZVLFRGSA-N 436.435 4.650 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1[C@H]1CCCN1C(=O)OCc1ccccc1 587584570 YOADOMVOUYULLV-WPWBMXPQSA-N 445.471 4.524 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(O)cc1)c1ccccc1O 587611787 UBXRCQAZJOGDNE-OZXSUGGESA-N 426.424 4.709 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(O)cc2Br)N1 587677269 KAOSOZCSYUIRGS-XLFHBGCDSA-N 429.127 4.854 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(C(=O)OC(C)(C)C)CC[C@H]2C)N1 587770243 RUKRWTXRONICBK-LKBUQDJMSA-N 441.385 4.985 0 1 IJAF COc1ccc2nc(OC)c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2c1 587777461 IASWYWNTEBYJHH-PRWKNARSSA-N 431.305 4.777 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(c2ccc(Cl)s2)N1 587849911 WXTIOFXOSVXKLG-VVVCHXIZSA-N 432.742 4.946 0 1 IJAF O=C(N[C@H](Cn1ccnc1)C(=O)c1ccccc1F)c1ccc(-c2ccccc2)cc1F 1857589126 SMMXVWAWPRYHCU-HSZRJFAPSA-N 431.442 4.510 0 1 IJAF CC1=C[C@H](CNC(=O)C2CCCCC2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1cccnc1 2356757042 OMZVXPKHJJUTHR-VXNXHJTFSA-N 425.617 4.639 0 1 IJAF CCOc1ccc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccoc2)cc1 772469 AOWJZOJRJQENRW-GGAORHGYSA-N 438.911 4.782 0 1 IJAF CC1=C(C(=O)OCc2ccccc2)[C@@H](C2CCCCC2)NC(=O)N1CCCCCC(=O)O 8022152 AOHHBKYILDOQJD-HSZRJFAPSA-N 442.556 4.623 0 1 IJAF O=S(=O)(c1cccc2ccccc12)N1Cc2cc(O)ccc2[C@@H](c2ccc(O)cc2)C1 12353879 LXRCRKABAIYOCQ-XMMPIXPASA-N 431.513 4.587 0 1 IJAF CCN(CC)CCC[C@H](C)N[C@H]1c2ccccc2N(C(=O)c2ccc(C)cc2)[C@@H](C)[C@@H]1O 13652393 WYUVQUNKLDFJFC-KCXKOMAXSA-N 437.628 4.546 0 1 IJAF O[C@H](CN1CCN(Cc2ccccc2)CC1)Cn1c2ccccc2c2cc(Cl)ccc21 22026312 QPLPTHSTXJTSFQ-JOCHJYFZSA-N 433.983 4.627 0 1 IJAF O=C(Nc1ccccc1)NC1CCN([C@@H](c2cncnc2)c2ccc(Cl)cc2F)CC1 72141447 LOVIBOBFSNALHP-QFIPXVFZSA-N 439.922 4.645 0 1 IJAF CC(C)c1ccc(S(=O)(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)cc1 72185325 GHHDSZGLPDWTBK-FQEVSTJZSA-N 435.471 4.687 0 1 IJAF COc1ccc(Oc2nc(NCc3ccccc3OC)nc(N3C[C@@H](C)C[C@@H](C)C3)n2)cc1 82066066 SFPOHPUSNUNLMK-HDICACEKSA-N 449.555 4.776 0 1 IJAF Clc1ccc2c(c1)nc(Cn1nc3ccccc3n1)n2C[C@H]1CCCN2CCCC[C@H]12 84725867 SHWYHWFGFBJLJF-VGOFRKELSA-N 434.975 4.747 0 1 IJAF CCC(CC)C(=O)N1CCC2(CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)C2)CC1 96285157 AZHHQCIHKGARBT-UHFFFAOYSA-N 441.494 4.868 0 1 IJAF COc1cc([C@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)Nc2ccccn2)ccc1O 103540123 QXIBQDXDBGNKAV-JOCHJYFZSA-N 433.508 4.879 0 1 IJAF CC(C)[C@@H](C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118937104 SBSXXCCMIWEPEE-CHCSICTCSA-N 448.688 4.835 0 1 IJAF endogenous,in-man CCC[C@H](O)c1ncc(-c2cc(-c3ccccn3)c3sc(NC(=O)NCC)nc3c2)cn1 144680891 NCZLPTIUGGTUBA-IBGZPJMESA-N 448.552 4.790 0 1 IJAF CC(C)CNc1cc(Br)cc2c1ncn2-c1ccc(C(=O)NC2CC2)cc1 147628229 PXQUQWIZOWUMRI-UHFFFAOYSA-N 427.346 4.748 0 1 IJAF CCOc1cc([C@H]2N[C@H](c3ccc(O)c(OCC)c3)[C@H]3CC(C)C[C@H]2C3=O)ccc1O 254124636 JSAOKNDKASPRJT-MCJPXMOYSA-N 425.525 4.512 0 1 IJAF CCCCN1C(=O)c2ccccc2NC(=O)[C@H]1c1ccc(-c2c(C)noc2C)c(OC)c1 299821836 MOXMBAGEOURGND-HSZRJFAPSA-N 433.508 4.903 0 1 IJAF COc1ccc(CSC(C)(C)[C@@H](NC(=O)OC(C)(C)C)c2nc3cnncc3[nH]2)cc1 586958824 GVKIQUQLJIHCCV-SFHVURJKSA-N 443.573 4.639 0 1 IJAF CC[C@H](C)n1cc(Cl)c(-c2nc3c(Cl)ncc(I)c3[nH]2)n1 587078812 BPQLMTKFTJYDEP-LURJTMIESA-N 436.084 4.704 0 1 IJAF Cc1cc(-c2nc3ncc(Cl)c(Cl)c3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587125832 SYBJUGQKVYVCJG-UHFFFAOYSA-N 425.219 4.502 0 1 IJAF Fc1ccccc1-c1nnc(SCc2nc3c(Cl)ncnc3[nH]2)n1-c1ccccc1 587153663 XWQKQIUGZDXVHL-UHFFFAOYSA-N 437.891 4.685 0 1 IJAF O=S(=O)(Nc1ccccc1-c1nc2c(Cl)cnc(Cl)c2[nH]1)c1ccc(F)cc1 587172064 YDZNPRJUBBHWMU-UHFFFAOYSA-N 437.283 4.872 0 1 IJAF COc1ccc2c(c1)CC[C@@](N)(c1nc3cc(Br)cc(C(F)(F)F)c3[nH]1)C2 587247428 RQQSHHNHMURYCN-SFHVURJKSA-N 440.263 4.696 0 1 IJAF O=C1c2ccc(O)cc2O[C@@](c2ccc(F)cc2)(C2CCNCC2)[C@@H]1c1ccc(F)cc1 587338698 UUWVGHDMUGZZHT-RSXGOPAZSA-N 435.470 4.924 0 1 IJAF Cn1ccc([C@]2(c3ccc(Cl)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 587546763 KNTRXUJXLQISGL-URXFXBBRSA-N 432.863 4.685 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(O)cc(Br)cc1F 587557305 MNDJRMOFQLEPFW-XLIONFOSSA-N 431.213 4.702 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2Cl)(c2nccn2C)N1 587701282 WZXRPTRNEBDMBP-MPBGBICISA-N 434.740 4.801 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H]3CC[C@H]2CN3C(=O)OC(C)(C)C)N1 587775869 VFGNLYSGRSMNIL-NRRZZMFMSA-N 439.369 4.737 0 1 IJAF CCC[C@H](CC1(c2nc3c(O)nc(S)nc3[nH]2)CCCC1)C(=O)OCc1ccccc1 587781262 HJXBQIXLQGXEPQ-MRXNPFEDSA-N 440.569 4.709 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H](C)n1nc(C(F)F)cc1C 587860724 FTGKRVSWFUSHNX-NSHDSACASA-N 428.361 4.921 0 1 IJAF CCCCNS(=O)(=O)c1ccc2nc([C@H](c3ccccc3)c3ccc(OC)cc3)[nH]c2c1 587934391 DJMYCMGIIVHXCF-XMMPIXPASA-N 449.576 4.830 0 1 IJAF COc1ccc(Br)c2cc(-c3cn4nc(Br)sc4n3)oc12 653765532 MBIDLSGTZNNCKZ-UHFFFAOYSA-N 429.093 4.738 0 1 IJAF COC(=O)[C@@]1(c2c(Cl)ccc(F)c2Cl)c2cc(OC)ccc2CCN1C(C)C 962096213 XSVNSWKOYJYCBC-NRFANRHFSA-N 426.315 4.824 0 1 IJAF O=C([C@H]1Cc2ccccc2[C@H](c2c(-c3ccc(F)cc3)nc3sccn23)N1)C(F)(F)F 962730507 NVTPJUFCTJEZRJ-SJLPKXTDSA-N 445.441 4.937 0 1 IJAF C/C=C/C(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)cc2C(=O)O)C1 1857541082 MUOKQSQWTQNUGP-GBVBSETHSA-N 431.492 4.780 0 1 IJAF CO[C@]12C[C@H](C)CN[C@@H]1[C@H](C)[C@]1(CC[C@@H]3C(=C1C)C[C@@H]1[C@@H]3CC=C3C[C@@H](O)CC[C@]31C)O2 2356511038 VOIJSYLMAYCNLY-MXDZPZRDSA-N 441.656 4.976 0 1 IJAF CCOc1cccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCc2ccccc2OC)c1 767907 SCMVIFGOZOCRIG-UKILVPOCSA-N 430.504 4.502 0 1 IJAF CC(C)[C@@H](C(=O)N(C)C1CCCCC1)C1(O)CCN(CCc2ccccc2Cl)CC1 27555526 QGEDVOVHVCTWNM-QHCPKHFHSA-N 435.052 4.773 0 1 IJAF O=C(Nc1ccccc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 28007190 KVNYSYUUCAMQCO-DEOSSOPVSA-N 432.955 4.773 0 1 IJAF CN(C(=O)c1ccc(Br)c(Br)c1)[C@H]1CCCC[C@@]12CCCN2C 28254962 XHBTZWGPHRHWQZ-FUHWJXTLSA-N 444.211 4.691 0 1 IJAF CSc1ccc(-c2cccc(-n3cc(C(=O)NC(C)C)c(=O)c4cccnc43)c2)cc1 38450137 PSUSMJVQHFLIDF-UHFFFAOYSA-N 429.545 4.913 0 1 IJAF CC(C)[C@H](CO)Nc1nc(Nc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1 40393474 IERODMMFXBCTNI-FQEVSTJZSA-N 431.544 4.642 0 1 IJAF C[C@@H](OC[C@@]1(c2ccccc2)C[C@H](O)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 40393506 IWCIFSUKOATETE-JLBUNGTFSA-N 447.375 4.578 0 1 IJAF Cc1cc(C)n2nc(S[C@H](C)c3nnc(SCc4cccc(Cl)c4)o3)nc2n1 40917885 UDYCOSUGCKXIMO-GFCCVEGCSA-N 432.962 4.923 0 1 IJAF CCCN(CCCCn1ccc2cc(F)ccc21)[C@@H]1COc2c(F)ccc(C(N)=O)c2C1 40939386 UVAUNLUVSFGRMF-IBGZPJMESA-N 441.522 4.514 0 1 IJAF in-vitro CCCN(C)C(=N)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1 40975677 BEUGAPZWQJZYFX-UHFFFAOYSA-N 449.942 4.907 0 1 IJAF C[C@H](CNC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1)CNc1cc(=O)c2ccccc2[nH]1 45302284 JUBJEBMWLNHDEM-LBPRGKRZSA-N 443.334 4.794 0 1 IJAF O=C1OC2(CCC(CNc3ncc(-c4ccccc4F)cn3)CC2)CN1c1ccccn1 64539809 MZFMBOKCMXXDKK-UHFFFAOYSA-N 433.487 4.675 0 1 IJAF COc1cc(-c2nnc3n2CCCN3[C@@H](C)c2ccc(F)cc2)ccc1-n1cnc(C)c1 66100838 SHMRTJSDPKVTCQ-KRWDZBQOSA-N 432.503 4.558 0 1 IJAF CC(C)N1CNc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3Cc4ccccc4[C@@H]3O)nc21 70719253 APIQBQYZRWUYMY-QUCCMNQESA-N 436.947 4.542 0 1 IJAF CC(C)Oc1ccc([C@H](c2cccnc2)N2CCC(NC(=O)c3ccccc3)CC2)cc1 72102493 DWTLQSKVWZWBGL-AREMUKBSSA-N 429.564 4.853 0 1 IJAF CCOC(=O)c1cn(CP(=O)(OC(C)C)OC(C)C)c2ccc(Cl)cc2c1=O 84689492 ZTVKFWGNXMARCE-UHFFFAOYSA-N 429.837 4.832 0 1 IJAF CCOc1ccccc1C(=O)N[C@@H]1CCN(CCOc2ccccc2-c2ccccc2)C1 95571984 OEDUGORPKTWVRC-JOCHJYFZSA-N 430.548 4.635 0 1 IJAF NC[C@H]1CC[C@H](Nc2cc(-c3cccc(NCc4cncc(F)c4)n3)c(Cl)cn2)CC1 169703658 CKUNKEPDNQANSG-RHNCMZPLSA-N 440.954 4.873 0 1 IJAF Cc1ccc2c(c1)Oc1sc(Cl)cc1C(N1CCN(CC(C)(C)C(=O)O)CC1)=N2 205830997 PSYAJOBNPBYKRW-UHFFFAOYSA-N 433.961 4.622 0 1 IJAF CC(C)C(=O)CC[C@@H](CO)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1[C@@H](O)C3 255286743 ZDFMXRJHKWGTDF-XIYVUTACSA-N 432.645 4.655 0 1 IJAF CC(C)(C)OC(=O)N(Cc1ccco1)C(=O)c1ccc(Cn2oc3ccccc3c2=O)cc1 299826455 OPDKFHPZMLIPOB-UHFFFAOYSA-N 448.475 4.813 0 1 IJAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3cccc(OCc4ccccc4)c3[nH]2)c1 586929847 BJTFHMSFYNKERW-UHFFFAOYSA-N 435.549 4.839 0 1 IJAF COc1cccc2nc(CSc3c(C=O)c(C)nn3Cc3ccc(Cl)cc3)[nH]c12 586968427 RLMBEKAGOJNHTA-UHFFFAOYSA-N 426.929 4.883 0 1 IJAF CC(C)C[C@H](Cc1cccc(Br)c1)c1nc2ccc(-n3cnnn3)cc2[nH]1 586981776 DWAFFWOOIVCRCB-OAHLLOKOSA-N 425.334 4.674 0 1 IJAF Cc1nc(C)c(Cc2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)s1 587011112 GTFVDIFFKFYOIB-UHFFFAOYSA-N 432.958 4.681 0 1 IJAF CN(C)C(=O)c1ccc2nc(C[C@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)[nH]c2c1 587072060 SQXOTNPTHCGCES-SFHVURJKSA-N 442.947 4.727 0 1 IJAF CCOC(=O)c1cnn(-c2ccc(-c3nc4c(OC)cccc4[nH]3)cc2)c1C(F)(F)F 587115509 YAYVSQOGHRPQMW-UHFFFAOYSA-N 430.386 4.620 0 1 IJAF O=C(COc1ccccc1-c1nc2cncc(Br)c2[nH]1)Nc1ccccc1F 587153727 AYCJNSLUVCHJEJ-UHFFFAOYSA-N 441.260 4.544 0 1 IJAF COc1cccc(-c2cc(-c3cc(C(N)=O)c(O)nc3C)nc3c2oc2ccccc23)c1 587364031 YYLSJIOHXBMLTC-UHFFFAOYSA-N 425.444 4.832 0 1 IJAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)C[C@H](C)[C@H](C(=O)O)[C@H]3C(=O)O)c1 587365899 KSDVALQJYBVYFH-JPHFQCMKSA-N 431.444 4.718 0 1 IJAF COc1ccc([C@@]2(c3c(N)sc4c3CCCC4)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587454187 VNOONPLFXXAQOB-NIYFSFCBSA-N 447.556 4.918 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(I)s1)CC2=O 587468233 IYXHMLVLHVNCBJ-QGZVFWFLSA-N 428.291 4.891 0 1 IJAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)[C@H](c1ccccc1)Oc1cc(O)cc(O)c12 587529944 ADTFPPPAFKTROP-IGKIAQTJSA-N 442.467 4.540 0 1 IJAF Cc1cnc(NC(=O)C(C)(C)C)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587577399 KEFKYRDLCGYVNV-UGKGYDQZSA-N 432.476 4.783 0 1 IJAF CC(=O)Oc1cccc2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)nc12 587587339 NUSWGXCUYNDRLE-BWKNWUBXSA-N 427.412 4.569 0 1 IJAF CCCCS(=O)(=O)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587605065 AXAAYCDJOVDCBB-QPPBQGQZSA-N 438.501 4.669 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](CCc2cncc(Br)c2)N1 587684822 PRRXJKWEHDOSHZ-DYZYQPBXSA-N 428.143 4.954 0 1 IJAF Cc1nn2c(C(F)(F)F)ccnc2c1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587718145 HUGAMTGEDUETCB-PWJLMRLQSA-N 443.242 4.582 0 1 IJAF COc1ccccc1-n1cc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cn1 587763458 JJJVNYUFXAESLT-ZSEKCTLFSA-N 430.321 4.580 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccncc2)(c2ccc(C(=O)O)cc2)N1 587780023 XLHLZNCVINHKDB-DMZKTXOQSA-N 441.300 4.508 0 1 IJAF Cc1ccc([C@]2(c3c[nH]c(C(=O)O)c3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587788968 AVFGPQGPIKCLQE-WHEQGISXSA-N 443.316 4.749 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(C[C@H]3CC4(C[C@@H]3C2)OCC(C)(C)CO4)N1 587838594 OHNPANLLALYHDA-KBMXLJTQSA-N 438.381 4.907 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C(=O)O)(c2cc(Cl)sc2Cl)N1 587843271 IBOWDMXOOWPGMV-XHLQUELWSA-N 439.133 4.819 0 1 IJAF COc1ccc(-c2nnc(-c3ccc4nc(Cc5ccc(OC)c(OC)c5)[nH]c4c3)o2)cc1 587927299 SACKIQPOEMTVOG-UHFFFAOYSA-N 442.475 4.897 0 1 IJAF COc1ccc2c(c1)[C@](CCC(C)=O)(c1ccc(C3OCCO3)s1)N(C(C)C)CC2 962091081 LEULPJQSELDNIN-XMMPIXPASA-N 429.582 4.681 0 1 IJAF O=Cc1c(Cl)c([C@@H]2N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc2ccccc12 962642071 QWFRTCAUANDGQV-AZUAARDMSA-N 449.812 4.893 0 1 IJAF CC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccc(-c3nccs3)cc2)C2CC2)CC1 1772599612 SRRSFWXCOGKSSY-UHFFFAOYSA-N 427.570 4.814 0 1 IJAF COc1cc(N(Cc2c(Cl)cccc2Cl)CC2CC2)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O 1772653505 UPYBVJSYGGMNGS-GJZGRUSLSA-N 449.334 4.717 0 1 IJAF COc1ccc(F)cc1[C@H]1C[C@@H]1CN(C)CCCSc1nnc(-c2ccccc2)n1C 1857576658 UQKLFSKKULYASF-QUCCMNQESA-N 440.588 4.848 0 1 IJAF CCCCS[C@@H]1C[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O 1857589583 LVZMRXOCRISLFM-BHIFYINESA-N 447.622 4.733 0 1 IJAF CCN(CC)Cc1ccc(-c2cnc3ccc(-c4cccc([S@@](C)=O)c4)nn23)c(F)c1 1857590024 DAXZHSXAGDJFGF-WJOKGBTCSA-N 436.556 4.782 0 1 IJAF O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccccc3F)nn2)c1 1857612662 RNSOQFFIWXNKIQ-UHFFFAOYSA-N 442.494 4.906 0 1 IJAF CCOc1ccc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccoc2)cc1 772467 AOWJZOJRJQENRW-FYYLOGMGSA-N 438.911 4.782 0 1 IJAF CC[C@H](C)[C@H](CO)NC(=O)c1c(-c2ccccc2Cl)noc1-c1ccccc1OC 774728 JSGILRDLLCCJHO-KSSFIOAISA-N 428.916 4.807 0 1 IJAF Cc1c(C(=O)N2C[C@@H]3CC[C@H]2C3)sc2ncnc(NCCc3c[nH]c4ccccc34)c12 12080305 LGVCGJGGCKXUSJ-WBVHZDCISA-N 431.565 4.760 0 1 IJAF COc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1Cl 13762126 VXMHCTQEVQJYCY-UHFFFAOYSA-N 430.835 4.624 0 1 IJAF CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)[C@H]2[C@H](C3)OC(=O)[C@H]2CCCCC(=N)N)c1 27439997 YQFGGSBJTHWMMZ-RSEQLOHWSA-N 447.579 4.513 0 1 IJAF CN1CCN(Cc2ccc3c(c2)Cc2c(-c4ccc(-c5ccc(O)cc5)cc4)n[nH]c2-3)CC1 28822252 LUPILVGGYPUAPW-UHFFFAOYSA-N 436.559 4.768 0 1 IJAF CCN(CC)C(=O)c1ccc([C@@]2(c3cccc(O)c3)CCCN(Cc3nccs3)C2)cc1 33971506 ZAKIMSJDFSDBER-AREMUKBSSA-N 449.620 4.913 0 1 IJAF COC[C@H](C)Nc1nccc(N(C(=O)NCc2ccccc2Cl)c2ccc(F)cc2)n1 40566079 NKMPIIMXSUDZNH-HNNXBMFYSA-N 443.910 4.764 0 1 IJAF COc1ccc(CSc2nc(Cc3cccc(Br)c3)c(C)c(=O)[nH]2)cc1 40845753 FNJVPVOGKISWNI-UHFFFAOYSA-N 431.355 4.733 0 1 IJAF Cc1cccc2[nH]c(-c3ccc(-c4ccc(C(=O)NCCc5cn(C)cn5)cc4)s3)nc12 45201672 NHUKQHGGMSKDIU-UHFFFAOYSA-N 441.560 4.973 0 1 IJAF CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@H]3C(=O)NCCCC)co2)cc1 82073007 LUYJULWMKASSEV-QFIPXVFZSA-N 441.572 4.822 0 1 IJAF COCCCNc1ncc(C(=O)N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(-c2ccc(F)cc2)n1 82136330 UCLNBRONRFBNMV-SLWXAUBPSA-N 440.563 4.532 0 1 IJAF COc1cc2nc(N(C)Cc3ccccc3)nc(NCCc3ccc(O)cc3)c2cc1OC 82136957 AJVBXYFRICLXSO-UHFFFAOYSA-N 444.535 4.644 0 1 IJAF C/C(=C\CC/C=C(\C)CC[C@H](O)[C@@](C)(O)CCO)CC/C=C(\C)CC[C@@H](O)C(C)(C)O 95486035 JGHGYOFUBJGVCB-XXFMFYSOSA-N 440.665 4.572 0 1 IJAF biogenic,in-vitro Cc1ccc(C2=N[C@@H](NC(=O)OCc3ccccc3)c3nnc(C)n3-c3ccccc32)cc1 96284865 BEKOPBVWVAVPLZ-DEOSSOPVSA-N 437.503 4.660 0 1 IJAF O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2OCc2ccccc2)c1 146812525 NNMOCDJHJWOBLY-UHFFFAOYSA-N 435.867 4.777 0 1 IJAF Cc1ccc(C(=O)COC(=O)c2ccc(-n3c(O)c4c(c3O)C[C@@H](C)CC4)cc2)cc1C 169718861 CAJGTHOEXXTONF-HNNXBMFYSA-N 433.504 4.670 0 1 IJAF O=C(/C=C/c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1)NCCO 221333744 ZMVBUHBWRJLOBX-KGVSQERTSA-N 447.512 4.894 0 1 IJAF C[C@@H]1CCCC[C@H]1N(C)C1CCN(CCCNC(=O)/C=C\c2ccccc2Cl)CC1 254770493 FLDUIORQSZUCFH-FZWUDWAESA-N 432.052 4.834 0 1 IJAF C=C(Br)C(=O)Nc1cccc(-c2cn3nc(Cc4ccccc4)sc3n2)c1 474602093 AGSPGNQMUTXLKL-UHFFFAOYSA-N 439.338 4.896 0 1 IJAF O=S(=O)(/C=C\c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1)c1ccccc1 586924404 PVFOCGLFQBKPRY-SREVYHEPSA-N 447.232 4.669 0 1 IJAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3ccc(Oc4ccccc4)cc3[nH]2)cc1 587228726 QJVZWFSOMCGZES-UHFFFAOYSA-N 430.464 4.854 0 1 IJAF CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)c1 587239922 CBIJAGYLWGJBJL-UHFFFAOYSA-N 429.786 4.696 0 1 IJAF COc1ccc(OC)c(Nc2ncc([C@@]3(C)CC(=O)c4cc(C)cc(N)c4O3)s2)c1 587411670 FQKMGHXIOJOZHG-JOCHJYFZSA-N 425.510 4.675 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(F)c(I)c1)CC2=O 587470277 GLRPQBMZKBHFQG-KRWDZBQOSA-N 426.225 4.795 0 1 IJAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)Nc1cc(Cl)c(Br)cc12 587498675 PDENRFQCNWHAGC-FQEVSTJZSA-N 432.701 4.794 0 1 IJAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1ncc2c(n1)-c1ccccc1CC2 587655825 BOPQWIINOKERCB-UHFFFAOYSA-N 438.437 4.887 0 1 IJAF O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1ccc(I)cc1 587658168 JARKARGIGNMFLW-UHFFFAOYSA-N 442.231 4.796 0 1 IJAF CCOC(=O)C[C@]1(C(Cl)(Cl)Cl)N[C@@H](C)Cc2ccc(F)c(Br)c21 587683104 NTNXDNMQYCCZDJ-RTHLEPHNSA-N 447.559 4.641 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2ccccn2)(C(F)(F)F)N1 587707318 SYAGJBUQVXQECP-DYZYQPBXSA-N 431.227 4.548 0 1 IJAF C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587762555 SVRSXXYHVTTYGG-MRRFBWAASA-N 427.358 4.595 0 1 IJAF COC(=O)c1cc2[nH]c(-c3c(C=O)ccc(OC)c3OC)nc2c(F)c1Nc1ccccc1 587786588 LKMORYJYXZRNRY-UHFFFAOYSA-N 449.438 4.729 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)[C@@H]2C(=O)C(C)(C)C 587822856 MYTWGVNNNNMBSF-HITUBZBOSA-N 444.344 4.794 0 1 IJAF CCN(c1ccc(-c2csc(-c3cnccc3C(F)(F)F)n2)cc1)S(C)(=O)=O 587923589 YEJWWRUUONNISD-UHFFFAOYSA-N 427.473 4.677 0 1 IJAF CC1(C)CC(=O)c2cc(-c3ccc(F)cc3)n(-c3c[nH]cc(Br)c3=O)c2C1 587939954 FYMVMRRDFLCSSK-UHFFFAOYSA-N 429.289 4.889 0 1 IJAF COc1cccc2cc(-c3csc(-n4cc(C=O)c(-c5ccc(C)cc5)n4)n3)c(=O)oc12 653806089 WMFXWASMZFBXFT-UHFFFAOYSA-N 443.484 4.899 0 1 IJAF CC(C)c1nn(-c2ccccc2)cc1[C@H]1N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962967748 BZOUHDJNJWPZQU-DYESRHJHSA-N 431.870 4.616 0 1 IJAF COc1ccccc1[C@]1(CCc2ccccc2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963234829 VLBHPCCDIFLPBH-NAKRPHOHSA-N 438.527 4.719 0 1 IJAF C[C@H](CC1CCOCC1)[C@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963416193 NHNWDARXVFDYOS-LAMXGVLKSA-N 446.547 4.814 0 1 IJAF CN1Cc2c(C3=CCN(C4CCC(C(=O)O)CC4)CC3)[nH]c3nccc(c23)-c2ccccc21 1772580023 HKHSLKKZKCVNJT-UHFFFAOYSA-N 442.563 4.912 0 1 IJAF COc1cc(C(=O)c2nc(N(C)c3ccccc3)nc3ccsc23)cc(OC)c1OC 1857534865 OMJQKPKQFFXDNY-UHFFFAOYSA-N 435.505 4.716 0 1 IJAF COc1ccccc1CNc1nc(NCc2cccc(OC)c2OC)c2sccc2n1 61906304 RMMVLAGQYXDCRC-UHFFFAOYSA-N 436.537 4.941 0 3 IJAF CC(C)(Oc1ccc(Cl)cc1)C(=O)N1C[C@H]2ON=C(c3c(F)cccc3Cl)[C@H]2C1 206057422 FFPPQKPHBUFQMZ-WMLDXEAASA-N 437.298 4.551 0 3 IJAF O=c1n(CCN2CCC(=C(c3ccccc3)c3ccc(F)cc3)CC2)nc2n1CCCCC2 13447910 GTHIDMDUSXUFPG-UHFFFAOYSA-N 446.570 4.508 0 1 IJAF CN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc12 13607606 LMRKUSRHDIWEGP-OAHLLOKOSA-N 438.380 4.912 0 1 IJAF C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OCc2ccc(F)cc2)C1 13823440 BJHHGFRLJBTPMS-XQKIWWHESA-N 428.544 4.962 0 1 IJAF CN1Cc2ccccc2[C@H](c2ccc(NS(C)(=O)=O)cc2)N=C1CCc1ccccc1 26573367 GATXNNKIKPRGOA-VWLOTQADSA-N 433.577 4.624 0 1 IJAF C[C@@H](C(=O)N[C@@H]1CCN(c2ccnc(Nc3ccc(F)cc3)n2)C1)c1ccc(Cl)cc1 45226799 UTVWMEXPPUFQCD-FOIQADDNSA-N 439.922 4.511 0 1 IJAF COc1ccccc1N1CCN(CCCCCCNC(=O)c2ccc3ccccc3c2)CC1 58584091 GNQMAWAOPDTCCX-UHFFFAOYSA-N 445.607 4.961 0 1 IJAF O=C1N[C@]2(C[C@H]2c2ccc3cccc(OCc4ccccc4)c3n2)C(=O)N1Cc1ccccc1 73223964 DRXHITHUSFVOHU-DWACAAAGSA-N 449.510 4.792 0 1 IJAF O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)CCc1cccc3ccccc13)CC2 96271031 HBXJDSAOTZJQAG-UHFFFAOYSA-N 430.479 4.536 0 1 IJAF O=C(c1ccccc1-c1cccc(F)c1)N1C[C@@H]2CN(c3cnc4ccccc4n3)C[C@H]2C1 116821878 WIEKJFVCDQJJKZ-PMACEKPBSA-N 438.506 4.644 0 1 IJAF O=C(NCc1ccc(F)cc1)Nc1cc2[nH]nc(-c3ccc(OC(F)(F)F)cc3)c2cn1 219772500 JPWZGFSVTOMIKZ-UHFFFAOYSA-N 445.376 4.984 0 1 IJAF COC(=O)c1cc2nc(-c3cc(F)c(F)c(N)c3F)[nH]c2c(F)c1Nc1ccccc1 587136131 CUGOSQMHSXPIPY-UHFFFAOYSA-N 430.361 4.899 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(CCN(C(=O)OCc3ccccc3)C2)[C@H]1c1ccc(F)cc1 587344291 MXFDSCQFPXBLGE-OZXSUGGESA-N 447.462 4.672 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2C(=O)c2c1cc(O)c(C)c2O 587484063 RILWMXGYIGZHFA-SANMLTNESA-N 430.456 4.518 0 1 IJAF O=C(O)c1cc(Br)cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587542158 XKMFFOPDPDYBLT-FXAWDEMLSA-N 441.233 4.556 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(F)cc(Br)c1O 587568814 NJSSWFGCEJWIAI-JXFKEZNVSA-N 431.213 4.702 0 1 IJAF COc1cccc([C@]2(c3cccnc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587587631 PCMSENHYUKRUDQ-JYFHCDHNSA-N 425.440 4.701 0 1 IJAF COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(Br)c1 587675998 DOLFHKPWRXQNAF-HUTHGQBESA-N 429.127 4.983 0 1 IJAF CCOC(=O)C[C@]1(c2c[nH]c3ccccc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587800633 BYDYRLAHNMKUOK-XMHCIUCPSA-N 445.332 4.801 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@H]1CC(=O)N(c2ccccc2)C1 587860017 ONHKFKLMCGDHRE-AWEZNQCLSA-N 444.318 4.949 0 1 IJAF Cc1ccccc1[C@@]1(c2ccc(Cl)nc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962959132 DYSYYFYLDRXRMJ-VGOFRKELSA-N 449.284 4.866 0 1 IJAF CN1Cc2c(C3=CCN([C@H]4CC[C@H](C(=O)O)CC4)CC3)[nH]c3nccc(c23)-c2ccccc21 1772614947 HKHSLKKZKCVNJT-WGSAOQKQSA-N 442.563 4.912 0 1 IJAF C[C@@H](CC[C@@H](C)C(C)(C)O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356792941 KCMLIOHNIZXHAZ-PVQRTJCCSA-N 448.688 4.691 0 1 IJAF O=C(NC1CCCC1)[C@H](c1ccccc1)N(Cc1cccnc1)C(=O)Cc1cccs1 13151185 ATLHUTYGYPMRIZ-DEOSSOPVSA-N 433.577 4.515 0 3 IJAF COc1cc(CCNC(=O)c2c(C(C)(C)C)noc2-c2ccccc2OC)cc(OC)c1 775908 QOKHLWMVWGOLFQ-UHFFFAOYSA-N 438.524 4.637 0 1 IJAF CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)Cc3ccccc3)CC2)cc1 13444650 JXOCVUPTHGIJET-UHFFFAOYSA-N 436.596 4.605 0 1 IJAF OCCN1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3ccc(Cl)cc32)CC12CCCC2 36093079 QIFYCDNAYDWBME-UPVQGACJSA-N 428.979 4.979 0 1 IJAF COc1c2c(c(CC=C(C)C)c3c1C(=O)[C@@H](O)[C@@H](c1ccc(O)cc1)O3)OC(C)(C)C=C2 39144620 JTKUYJUDAWUVIH-FGZHOGPDSA-N 436.504 4.771 0 1 IJAF biogenic COc1ccc(C(=O)Nc2ncc(Cc3cccc(C(C)(C)C)c3)s2)cc1OCCO 43076722 PWNBCXARKXHHNK-UHFFFAOYSA-N 440.565 4.663 0 1 IJAF CCOCc1c(C)[nH]c(=O)c(I)c1Sc1cc(C)cc(C)c1 45253939 IZSUDYJJPJFXQG-UHFFFAOYSA-N 429.323 4.592 0 1 IJAF Cc1cccc(C)c1Oc1c(C(=O)N2CCN[C@@H](C)C2)c2ncccc2n1-c1ccccc1 72178286 WHPAXOCKLYOINS-FQEVSTJZSA-N 440.547 4.869 0 1 IJAF COCCCNc1ncc(C(=O)N(Cc2ccccc2)C(C)C)c(-c2ccc(F)cc2)n1 82141319 OJVHEAJDASWGKZ-UHFFFAOYSA-N 436.531 4.782 0 1 IJAF Cc1c(C2=NN(Cc3ccccc3)C(=O)[C@H]3CCCC[C@H]23)c2cc(F)ccc2n1CC(=O)O 95561529 YEUCKJPQRHLXHN-PMACEKPBSA-N 447.510 4.726 0 1 IJAF CC(C)n1cc(-c2ccc(CN3C(=O)[C@@](O)(C(F)(F)F)c4ccccc43)c(F)c2)cn1 95597932 UIYSHYLVGOZGES-OAQYLSRUSA-N 433.405 4.567 0 1 IJAF CN(C)c1cc[n+](Cc2ccc(C[n+]3ccc(N(C)c4ccc(Cl)cc4)cc3)cc2)cc1 103262574 RHEJKGGCAUEQSS-UHFFFAOYSA-N 445.010 4.846 0 1 IJAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CCCCCC(=O)NO 141762611 HGPDNEMIYMYHFD-UHFFFAOYSA-N 432.883 4.783 0 1 IJAF COC[C@H](C)NC(=O)c1cc(NC(=O)c2cscc2OC)cc(-c2ccc(C)cc2)c1 142627113 SHPCGNSCFPXOPR-INIZCTEOSA-N 438.549 4.749 0 1 IJAF CC(=O)Nc1ccc2c(c1)[C@@H](Nc1cc(-c3ccc4ncsc4c3)nc(C)n1)CCO2 143323519 YTVDIWAGOZXQCD-SFHVURJKSA-N 431.521 4.956 0 1 IJAF CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2ccc[nH]2)cc1 199713629 BOHXNMDHIBLHIA-HSZRJFAPSA-N 442.519 4.973 0 1 IJAF O=C1Nc2cc(Cl)ccc2S[C@@H]1Cc1nc2cc(Br)cc(F)c2[nH]1 587042456 KBKPHJBOILBYDH-CYBMUJFWSA-N 426.698 4.773 0 1 IJAF O=C(O)c1cc(Br)cc2nc(/C=C\c3c(F)c(F)c(F)c(F)c3F)[nH]c12 587132221 NGCWCLVQGRFVOM-UPHRSURJSA-N 433.130 4.890 0 1 IJAF CN(C)CCOc1ccc2nc(-c3ccc(F)c(-c4ccc(C(=O)O)c(F)c4)c3)[nH]c2c1 587138949 XFFFJNFMVFFFIC-UHFFFAOYSA-N 437.446 4.814 0 1 IJAF CN(C)/C=C\[C@]1(c2cccc(Br)n2)CC(=O)c2ccc3c(c2O1)CCCC3 587499003 QEFFEEVGLTUYLL-OTDUKCBNSA-N 427.342 4.659 0 1 IJAF COc1ccc(Cn2cccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587579581 UVIYURHLLXWFQL-ZEQKJWHPSA-N 427.456 4.954 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(Br)ccc2N)N1 587679216 MPXACDJYUPGYRW-XYZCENFISA-N 428.143 4.731 0 1 IJAF Cc1ccc(-n2nnc([C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)c2C)cc1 587760650 PKRMMCZSZYKDGY-ZSEKCTLFSA-N 429.337 4.583 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC[C@H]3CC[C@H]2N3C(=O)OC(C)(C)C)N1 587768468 KEHPHROANHVPGF-NAUADQJPSA-N 439.369 4.880 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCc2ccccc2)([C@H]2CCCNC2)N1 587795942 PFZUWINNUDGBIF-ICPLQIHGSA-N 431.393 4.950 0 1 IJAF O=C1c2ccccc2C(=O)N1CCCCCCCCCN1CCN(Cc2ccccc2)CC1 653717196 ZSVRCSKJPOPYPJ-UHFFFAOYSA-N 447.623 4.831 0 1 IJAF CN1C(=O)C[C@H]2CN[C@H](c3ccc(-c4ccc5c(c4)OCCCO5)cc3)c3cccc1c32 963030695 OGCGTIUHHLBMDW-CCLHPLFOSA-N 426.516 4.658 0 1 IJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@H]2c1cn(Cc2ccccc2)nc1-c1cccnc1 963636669 ROMPMWHYZLVBFO-CLYVBNDRSA-N 440.547 4.634 0 1 IJAF Cc1ccc(-c2ocnc2C(=O)Nc2cnn(CCn3c(C)nc4ccccc43)c2)cc1C 1772657406 ORHMMZVXRTUOFY-UHFFFAOYSA-N 440.507 4.766 0 1 IJAF CC1=C[C@H](CNC(=O)c2ccncc2)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1ccccc1 2356341443 PKJLKXJGLOIRMA-GVAUOCQISA-N 433.596 4.715 0 1 IJAF COc1ccc(CNC[C@@H]2C[C@H]3CCN2C[C@H]3c2cc(-c3ccc(F)cc3)nc(C)n2)cc1 2356816659 DDNSLSAVGHQFDH-NMVJMZGASA-N 446.570 4.567 0 1 IJAF C[C@H](CO)CC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CC(=O)[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]2[C@@H]1C 263590839 UYHUMSBFPJXYQT-BQRMULLSSA-N 432.645 4.607 0 3 IJAF CCN1c2ncc(COc3ccc4[nH]ccc4c3)cc2C(=O)N(C)c2ccc(Cl)nc21 13780570 VLBKMGQYEGOGLA-UHFFFAOYSA-N 433.899 4.938 0 1 IJAF C[C@H](CCc1ccccc1)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12 15968346 SOWNFUYKOJOTFG-KTERKQDUSA-N 449.554 4.775 0 1 IJAF biogenic O=C(NCCCN1CCCC1=O)c1cc(-c2ccccc2)c(N2CCCCCC2)s1 20985747 YFJUUFRQEVLJEF-UHFFFAOYSA-N 425.598 4.538 0 1 IJAF CCCN(C[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1)C(=O)c1ccccc1 28635897 MPXNGMKBHHFOKP-XMMPIXPASA-N 445.559 4.794 0 1 IJAF CC1(C)CN(CCN2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)C(=O)c2ccccc21 29560873 ICSRAOOGQDHJBO-UHFFFAOYSA-N 433.571 4.995 0 1 IJAF CCCc1cccc2c(C3=C(Br)C(=O)NC3=O)c(-c3ccc(OC)cc3)[nH]c12 40411153 NXXSNVBZBFBPOE-UHFFFAOYSA-N 439.309 4.558 0 1 IJAF O=C(c1ccc(O)cc1)c1c(O)n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O 40822858 FMGQPLOCNHWRKJ-UHFFFAOYSA-N 441.270 4.577 0 1 IJAF CN1CCC[C@@H]1CCn1c(CC(C)(C)C)nc2c(NCCc3ccccc3F)ncnc21 82181046 YZXNRAJZFFFRGH-LJQANCHMSA-N 438.595 4.693 0 1 IJAF N[C@H]1CCc2ccc(OCCNC(=O)CC3CC3)cc2[C@@H]1Cc1ccc(Cl)c(Cl)c1 88260733 QAZDEMPMURASQS-REWPJTCUSA-N 447.406 4.888 0 1 IJAF C[C@H]1CC(c2ccncc2CC(=O)c2nc(-c3c(F)cccc3F)ccc2N)=C[C@H](O)C1 96177750 GTDZOSPVCRNODB-WMLDXEAASA-N 435.474 4.604 0 1 IJAF O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1C1CCCCC1)NC1CCCCC1 96922817 ULLCVHRJQIRFFB-UHFFFAOYSA-N 438.597 4.924 0 1 IJAF C[C@H]1CN(c2ccc(NC(=O)[C@H]3CC[C@@H](Oc4cc(Cl)ccn4)CC3)cc2)C[C@@H](C)O1 143989394 CJAWKTONYJOHOK-MAMSFEPMSA-N 443.975 4.925 0 1 IJAF COc1ccc(CN2C(=O)[C@H](C)C[C@H]2c2c(OC)cccc2OC)cc1OC(F)(F)F 166841643 UDMJYJFTLGMXQQ-HIFRSBDPSA-N 439.430 4.721 0 1 IJAF C[S@@](=O)c1ccc(NC(=O)c2cccc([S@](=O)Cc3ccc(Cl)cc3)c2)cc1 220637684 KHVZUGOGEHTJJT-VSGBNLITSA-N 431.966 4.638 0 1 IJAF CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C[C@@H]5CCCC[C@]54C(C)=O)[C@@H]3CC(=O)[C@@]2(O)C1 253612237 DMAXEADUOQCSHM-CHFULDJMSA-N 444.612 4.630 0 1 IJAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4C[C@@H](O)[C@]3(C)[C@@H]1[C@H]2C 257389063 BQNMOLSYHYSCMS-GMEPXZIESA-N 432.645 4.765 0 1 IJAF endogenous,in-man COc1ncc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)cc1-c1cc(F)cc(F)c1 261085394 CMUCDIVAEVNAOR-IBGZPJMESA-N 446.837 4.635 0 1 IJAF COc1cc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)c(C)cc1Oc1ccccc1 261168639 SLMFLZFKUQEFFA-NDQYQSCMSA-N 430.508 4.716 0 1 IJAF CCCCCCC1=NO[C@H](c2cccc3ccccc23)[C@@H]1C(=O)N[C@H]1CCCCNC1=O 299878861 JWCFIPAHJRZMQB-RBZQAINGSA-N 435.568 4.639 0 1 IJAF COc1ccc(-c2nnc(-c3ccc4nc([C@@H]5C[C@H]6C=CC[C@@H](C5)C6=O)[nH]c4c3)o2)cc1 586884077 GTYANGQJOMFLOK-SOLBZPMBSA-N 426.476 4.927 0 1 IJAF O=S(=O)(c1ccc2nc(-c3cc(Br)ccc3Cl)[nH]c2c1)C(F)(F)F 586980122 KFDMSFMZKBIEBP-UHFFFAOYSA-N 439.640 4.939 0 1 IJAF COc1ccc(NC(=O)Cc2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)c(OC)c1 586995491 HQAVVSSGBIITIE-UHFFFAOYSA-N 438.483 4.953 0 1 IJAF CC[C@@H]1CCc2c(sc3nc(-c4ccc(-c5nc6ncncc6[nH]5)cc4)nc(O)c23)C1 587037291 CWJKTNHYSDDSIB-GFCCVEGCSA-N 428.521 4.912 0 1 IJAF Clc1cnn2c(-c3nc4nc(Br)ccc4[nH]3)cc(-c3ccccc3)nc12 587081361 PAZZUDIIAZOIOI-UHFFFAOYSA-N 425.677 4.751 0 1 IJAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5ccccc5[nH]4)c3n2)cnn1C 587128863 DWRKHQYANARJFG-UHFFFAOYSA-N 433.466 4.880 0 1 IJAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2cncc(Cl)c2[nH]1 587216981 AENORUQIWHBMSX-MRXNPFEDSA-N 444.919 4.701 0 1 IJAF O=C1c2ccc(O)cc2O[C@@](c2ccc(F)cc2)(c2cnccn2)[C@@H]1c1ccc(F)cc1 587335711 ONBPUVPAYDSHOL-NOZRDPDXSA-N 430.410 4.763 0 1 IJAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@H]2C[C@H]3[C@@H](C(=O)O)[C@H]2C(=O)O)c1 587367692 ZBTXRACKXJEVMS-ITKAJJHTSA-N 429.428 4.643 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(-c3ccccc3)nc1-c1ccc3c(c1)OCO3)O2 587392391 TVLRVTMWJBZKKK-HSZRJFAPSA-N 439.471 4.865 0 1 IJAF COc1cc2c3c(c1)O[C@@](C)(c1ccc4c(c1)CCN(C(=O)OC(C)(C)C)CC4)[C@@H](C2)C3=O 587445659 XJWFCZZEPIGQNO-IDISGSTGSA-N 449.547 4.694 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(-n3cccn3)c(Br)c1)CC2=O 587455616 DWVRQJJLNHCCFK-HXUWFJFHSA-N 427.298 4.999 0 1 IJAF CCCc1c(O)ccc2c1O[C@](CC(=O)Nc1cccc(OC)c1)(c1cccnc1)CC2=O 587469511 IXTGADVILJOPPD-AREMUKBSSA-N 446.503 4.638 0 1 IJAF COC(=O)c1cc([C@@]2(C3CCCCC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c[nH]1 587589012 MNQSXRZUXMFWOU-ATIYNZHBSA-N 447.487 4.944 0 1 IJAF CCOC(=O)C[C@@]1(CCc2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599716 ZDWDWFSVTCYHBM-JYFHCDHNSA-N 432.472 4.679 0 1 IJAF COc1ccc(C(=O)C[C@]2(C(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587723283 WMSYKFWCRVRKCS-GIPWTMENSA-N 442.275 4.864 0 1 IJAF COC(=O)c1ccc2[nH]cc([C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)c2c1 587801017 CDBWMUCPNWTORV-WIUDPPPLSA-N 431.305 4.654 0 1 IJAF C=CC(=O)N(C)c1ccc(OCc2nnc(S[C@H]3C=CCCC3)n2-c2cccnc2)cc1 621478364 PNJGUVGPVODOLD-NRFANRHFSA-N 447.564 4.591 0 1 IJAF C=CC(=O)Nc1ccccc1OCc1nnc(S[C@H]2C=CCCC2)n1-c1cccnc1 621478566 ZJWMWOVICYNZBB-SFHVURJKSA-N 433.537 4.567 0 1 IJAF CCOC(=O)c1oc2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2c1C 653905260 VZMOZANNKLYJGZ-UHFFFAOYSA-N 427.400 4.738 0 1 IJAF COc1ccc2c(c1)[C@@](C)(CN1C(=O)c3ccccc3N/C1=C/Cl)N(C(C)C)CC2 962094604 WOSXQPKXRPPAJN-IGSWSUAKSA-N 425.960 4.783 0 1 IJAF O=C([C@H]1Cc2ccccc2[C@H](c2ccc3cc(Br)ccc3n2)N1)C(F)(F)F 962760218 DPYBBGFGTNVXGR-QZTJIDSGSA-N 435.243 4.732 0 1 IJAF CC(C)c1nn(C)c2c1[C@@](c1cccc(Cl)c1)(c1ccccc1CN1CCC1)NCC2 962918364 IJSPNRPGXUXSJN-AREMUKBSSA-N 435.015 4.840 0 1 IJAF COc1ccc2c(c1OC)[C@@]1(CS[C@@H](C(C)(C)C)C1)N(C(=O)c1ccccc1N)CC2 963145802 VTUGKEHZGFSYQF-CJFMBICVSA-N 440.609 4.731 0 1 IJAF COc1ccccc1[C@@]1(CCc2ccccc2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963234820 VLBHPCCDIFLPBH-LEAFIULHSA-N 438.527 4.719 0 1 IJAF COc1cc(N(Cc2c(C)ccc3ccccc23)CC2CC2)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O 1772630435 RUFFZQRRKWBZFI-VXKWHMMOSA-N 444.531 4.872 0 1 IJAF CC(C)c1sc(N(C)CCN(C)C)nc1C(=O)Nc1ccc(F)cc1C(F)(F)F 1857584809 OPXIZNCQWPUARB-UHFFFAOYSA-N 432.487 4.675 0 1 IJAF COc1ccc(-n2c(C(=O)c3sc(Nc4ccc(Cl)cc4)nc3C)c[nH]c2=N)cc1 1857768953 ZYWQJFQQSFZPIL-UHFFFAOYSA-N 439.928 4.686 0 1 IJAF CC[C@@H]1CC[C@H](C2=CCN=C2)[C@@H]([C@@H](CC(=O)CCc2ccc(O)c(OC)c2)OC(C)=O)C1 2356864679 VYBFPATYRJOATK-IAELRNJOSA-N 441.568 4.678 0 1 IJAF CN(C(=O)n1cc(C(=O)[C@@H]2CS[C@H](c3cccnc3)N2)c2ccccc21)c1ccccc1 13737478 QCQJKCIAEVNGSS-XUZZJYLKSA-N 442.544 4.727 0 1 IJAF O=C(NC1CCN(CC2CCCCCCC2)CC1)C(O)(c1ccccc1)c1ccccc1 13862618 LWHQJMICDKWIDO-UHFFFAOYSA-N 434.624 4.864 0 1 IJAF CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C[C@@H](c1c(O)cc(O)cc1O)O2 14641685 IHBZIMVYBKLCGV-FQEVSTJZSA-N 440.492 4.939 0 1 IJAF biogenic,in-vitro CCN(Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)Cc1ccccc1C 26982706 DJYCHIVFEYCSOS-UHFFFAOYSA-N 426.582 4.814 0 1 IJAF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@H](O)[C@](C)(O)CO 33820694 KUIHAHXZFFZCMZ-JGHDTOGPSA-N 432.645 4.677 0 1 IJAF COc1cc2nc(N3CCC(C)CC3)nc(NCCCN(C)c3ccccc3)c2cc1OC 82130143 KTYXBYZAOVAZHR-UHFFFAOYSA-N 449.599 4.822 0 1 IJAF O=C1N(Cc2cccc3cnccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2 96173092 RPVVAVOLOVQNCK-UHFFFAOYSA-N 437.547 4.587 0 1 IJAF C[C@@H]1C[C@H](N)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3ccc(O)cc3F)n2)C1 96177681 GTIPKFMYGNQVKF-UXLLHSPISA-N 437.490 4.784 0 1 IJAF COc1ccc(/C=C2\OC(=O)C(c3ccccc3)=C2c2ccc(S(C)(=O)=O)cc2)cc1 96929026 JQFWHPUQAZLZEE-JWGURIENSA-N 432.497 4.607 0 1 IJAF Nc1nc(-c2ccc(Nc3cc(=O)oc4ccccc34)cc2)cc(-c2ccc(O)cc2O)n1 103176942 PWRPCKXSRDJTEC-UHFFFAOYSA-N 438.443 4.654 0 1 IJAF CC1=C2C(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@H]1OC(=O)c1ccc(Br)cc1 103204251 OSHCINJTRLNRSK-PLMTUMEDSA-N 431.282 4.982 0 1 IJAF COc1ccc([C@]2(c3cccc(-c4ccccn4)c3)NC(=N)N(C3CCCCC3)C2=O)cc1 103243681 SFYMSDYHQSEJOG-HHHXNRCGSA-N 440.547 4.700 0 1 IJAF Cc1ccc(-c2cc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)c3ccccc3n2)cc1C 169341392 CYVZLPQVQDNYCH-UHFFFAOYSA-N 444.556 4.852 0 1 IJAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NC3CCOCC3)no2)cc1C#N 198841221 OLBHMLKNCFJHAZ-QHCPKHFHSA-N 444.535 4.818 0 1 IJAF Cc1cc(Nc2nc(NCc3cc(-c4ccccc4)no3)ncc2Br)no1 203005688 DHNMAHQXKSHMBB-UHFFFAOYSA-N 427.262 4.546 0 1 IJAF COC(=O)[C@@H]1C(O)=C2C(=Nc3ccccc3N[C@H]2c2cc3c(cc2Cl)OCO3)C[C@@H]1C 299881323 NUZPSUTWBVJMGG-MPZARTNMSA-N 440.883 4.949 0 1 IJAF Fc1cc2[nH]c(/C=C\c3cc(Br)c4c(c3)OCCO4)nc2cc1-n1cccn1 587000187 GWALRQYYODAJLW-IHWYPQMZSA-N 441.260 4.592 0 1 IJAF Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2ccc(I)cc2[nH]1 587076583 XCSJLRAAIXJBMP-UHFFFAOYSA-N 434.668 4.982 0 1 IJAF FC(F)=C(C[C@@H]1CCCN1)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587088602 PSXKDMRTYGRJEH-ZETCQYMHSA-N 426.183 4.974 0 1 IJAF COc1ccc(O)c(-c2nc3c(C)ccc4c3c(c2CC(=O)O)-c2ccccc2C4=O)c1 587097906 OZMMHQINUNZIGK-UHFFFAOYSA-N 425.440 4.763 0 1 IJAF CCOC(=O)[C@@H]1C(=O)Cc2nc3cccc4c3c(c2[C@H]1c1ccccc1)-c1ccccc1C4=O 587105887 GOFANPJLLBRCSR-YIXXDRMTSA-N 447.490 4.883 0 1 IJAF COc1cc(-c2nc3ccc(Br)nc3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1 587144448 YCRBQHLYMKOEER-UHFFFAOYSA-N 442.244 4.900 0 1 IJAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc4c(c3[nH]2)CCCC4)[C@@H]2CCCO[C@H]2C1(C)C 587238119 AUYGGYDSNPBUII-CVBYOTHMSA-N 425.573 4.997 0 1 IJAF O=C1C[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Cl)cc(Cl)c2O1 587551458 FOFAZUGNEWNIPU-GCJKJVERSA-N 443.238 4.865 0 1 IJAF C[C@@]1(c2ccc(OCCCC(=O)O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587593427 DEAKUIWFRIAZRP-DHLKQENFSA-N 434.444 4.513 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](C(=O)c2ccc(Br)cc2)N1 587679987 NFVWZFMSLMJZPD-FVMDXXJSSA-N 427.111 4.809 0 1 IJAF Cc1nc([C@@]2(C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccn12 587710093 QLKUUAJAWQWSEO-YPMLDQLKSA-N 442.254 4.884 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCN(C(=O)OCc3ccccc3)CC2)N1 587765728 DCFUWDUDAIPRSH-OAHLLOKOSA-N 447.348 4.750 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CSc1nc(C)cc(C)n1 587866521 MIJDRVWDVBWXGD-UHFFFAOYSA-N 436.459 4.807 0 1 IJAF CCOC(=O)c1sc(-n2nc(-c3ccc(C(F)(F)F)cc3)cc2OCC)nc1C 587866522 FOZAFXOIQXGZDE-UHFFFAOYSA-N 425.432 4.898 0 1 IJAF COc1ccc(-c2ccc(-c3nc4cc5c(cc4[nH]3)OC(F)(F)O5)c(O)c2)cc1OC 587926934 LVGCTDZUHVYYOI-UHFFFAOYSA-N 426.375 4.941 0 1 IJAF COc1cc(OC)c2c(=O)n(Cc3ccc(OCc4ccc(F)cc4)c(OC)c3)ccc2c1 653748821 NIKQEMROWKEVBE-UHFFFAOYSA-N 449.478 4.794 0 1 IJAF CN1CC[C@@H](CCNCC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C1 653767523 WGOZJXKMNGPCLH-HXUWFJFHSA-N 435.641 4.506 0 1 IJAF CN(c1ccccc1)c1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cn1 962707588 PSTJOCKEETYPAV-CTNGQTDRSA-N 445.416 4.696 0 1 IJAF O=C1C[C@H](c2ccccc2)C[C@@]2(C1)N[C@H](C(=O)O)Cc1ccc(Oc3ccc(O)cc3)cc12 962919084 AIZDHNUNKXVZGY-BYGVMDBSSA-N 443.499 4.516 0 1 IJAF CCOC(=O)[C@@H](C(C)C)[C@]1(Cc2ccccc2)NCCc2cc3cccc(OC)c3nc21 963054513 HRNAYKDDPXJZCU-KCWPFWIISA-N 432.564 4.662 0 1 IJAF Cc1cccnc1-n1cccc1[C@H]1N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963188195 LWILQOKYZNLRPU-KBXCAEBGSA-N 435.833 4.541 0 1 IJAF Cc1cccc2c1[C@H](c1cccc3ncn(C)c13)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963903633 CGUUISOMIJARAH-HXOBKFHXSA-N 435.524 4.608 0 1 IJAF CC(C)[C@H](NC(=O)c1cc(Cl)ccc1O)C(=O)Nc1cc(F)cc(C(F)(F)F)c1 1857559739 KJQPSOVKTURTFB-INIZCTEOSA-N 432.801 4.597 0 1 IJAF CCCCCCC1=NO[C@@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)NCCN(CC)CC 4213583 RVEDSDYNTMIEKF-RTWAWAEBSA-N 425.976 4.951 0 1 IJAF Cc1ccccc1OC[C@H](O)CNC(C)(C)Cc1c[nH]c2ccc(Br)cc12 26727794 FTZJWTORZSQYIK-GOSISDBHSA-N 431.374 4.589 0 1 IJAF C[C@H](NC(=O)c1cc(Cl)cnc1Oc1ccc(F)c(F)c1)c1ccc(C(=O)O)cc1 38269073 NWAARQJHDWAZKA-NSHDSACASA-N 432.810 4.995 0 1 IJAF COc1ccccc1CNc1nc(N(C)Cc2ccccc2)nc2cc(OC)c(OC)cc12 82126492 SJAYUBSDTHBSHV-UHFFFAOYSA-N 444.535 4.904 0 1 IJAF CC1(C)CCN(C2[C@H]3CC4C[C@H]2CC(O)(C4)C3)C(=O)c2cnn(-c3cccc(Cl)c3)c21 101668362 ZQGBMTCLZQHXNI-MXDSDUJGSA-N 439.987 4.589 0 1 IJAF COc1cc([C@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)OC[C@@H]2CCCO2)ccc1O 104075616 AGWRCUTVMGORFF-KSFYIVLOSA-N 441.524 4.567 0 1 IJAF CCCCN(c1sc2ccccc2c1C(C)(C)O)S(=O)(=O)c1ccc(C(=O)O)cc1 115231212 OAIWPZMGTIFKNG-UHFFFAOYSA-N 447.578 4.822 0 1 IJAF Cc1cc(C)c(-c2[nH]c(C3CC3)nc2C#N)cc1C(=O)N1CC(F)(c2ccc(C#N)cc2)C1 142676667 IBXBIKNZBFBOBM-UHFFFAOYSA-N 439.494 4.635 0 1 IJAF CSc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 200362391 IZEZMFABUYWQOT-KRWDZBQOSA-N 445.393 4.507 0 1 IJAF CC(C)(C)OC(=O)N1CCC(Nc2n[nH]c(Nc3cc(Cl)cc(Cl)c3)n2)CC1 220840703 GHOIVNJKVRGKPD-UHFFFAOYSA-N 427.336 4.667 0 1 IJAF c1ccc(Cn2c(SCc3nc4cc5c(cc4[nH]3)OCCCO5)nnc2C2CC2)cc1 586966675 PSVLMYPKTPNYLY-UHFFFAOYSA-N 433.537 4.534 0 1 IJAF COc1cc(/C=C/c2nc3nc(Br)c[nH]c-3n2)cc(Cl)c1OCC(C)C 587047380 VVCWIKDXPXXZGK-SNAWJCMRSA-N 437.725 4.934 0 1 IJAF COc1cc2nc([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@H]4C3(C)C)[nH]c2cc1Cl 587239567 LLGNBXRHMFVPHY-LPCJOIQWSA-N 435.952 4.780 0 1 IJAF C[C@]1(c2ccncc2Br)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587324893 VHDMTIRUHRFHIB-TZIWHRDSSA-N 428.257 4.963 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(CCCc3c2cnn3-c2ccccn2)[C@H]1c1ccc(F)cc1 587343875 VUSPSYJKPCPNMN-AZGAKELHSA-N 441.462 4.703 0 1 IJAF COC(=O)[C@@H]1CCc2ccccc2[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587351302 MITISYZRIWDIHM-RZPFDVGOSA-N 432.447 4.521 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCNc3c(Br)cccc32)N1 587683943 PRJGYKXGPMGRHI-MLCYQJTMSA-N 440.154 4.944 0 1 IJAF CC(C)[C@H](CNC(=O)OC(C)(C)C)[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587755740 OWRPCJWGVAKREK-MRAWALMUSA-N 429.374 4.960 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccncc2)(c2ccc(C(=O)O)cc2)N1 587780025 XLHLZNCVINHKDB-WHEQGISXSA-N 441.300 4.508 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)([C@H]2CC[C@@H](C(=O)O)C2)N1 587828134 RSCNMZMURPFTSW-CLSLFPINSA-N 432.333 4.867 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ccc(C(=O)O)c(O)c3)o2)N1 587830692 UCIWENPMYAQJMJ-WVDJIFEKSA-N 446.272 4.876 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CCc2ccc(OC[C@H]3CO3)cc2)N1 587835333 VNUBERRHPGOHSH-JVJLVOBOSA-N 434.349 4.748 0 1 IJAF CCOC(=O)[C@H]1CCN(Cc2ccccc2)C[C@]12NCCc1cc(-c3ccccc3)ccc12 962661859 ARNVGCMIXJFKHW-XRKRLSELSA-N 440.587 4.780 0 1 IJAF COC(=O)c1ccc([C@]2(CCC(F)(F)F)N[C@@H](C)Cc3c(OC)ccc(OC)c32)cc1 963604949 GDJUFZHJOKKHMK-FPTDNZKUSA-N 437.458 4.611 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(c1ccccc1)C(OC)(OC)c1ccccc1 963606600 IOTIFUYBPAFQII-AFMDSPMNSA-N 433.548 4.627 0 1 IJAF COc1ccccc1C1CCN(c2nc(C3(C)CC3)nc3ccc(N(C)CCO)cc23)CC1 1857534133 TVMPWGASZCIMMZ-UHFFFAOYSA-N 446.595 4.502 0 1 IJAF COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(Cl)cc23)cc1Cl 12360817 VQGBWZQRGCCDCA-UHFFFAOYSA-N 433.339 4.518 0 1 IJAF CC[C@@]1(c2ccc(I)cc2)Oc2ccccc2-n2cccc2C1=O 13675315 BYQZTVBGDBOEAX-FQEVSTJZSA-N 429.257 4.963 0 1 IJAF Cc1ccnc(N2CCN(CCc3c(C)n4c5c(cc([C@@H](O)C(C)C)cc35)CCC4)CC2)c1 13740426 DZJOJNOUNUUCOM-NDEPHWFRSA-N 446.639 4.653 0 1 IJAF COc1ccc(NC(=O)N2CCc3nc(-c4ccccc4)c4c(c3C2)CO[C@@H](C)C4)cc1 13817436 OQIIMLZJQCIFFL-KRWDZBQOSA-N 429.520 4.809 0 1 IJAF C[C@@H](CCc1ccc(F)cc1)NC[C@H](O)COc1ccc(CCOCC2CCC2)cc1 25967458 CGLAXSYMFVYKRL-CPJSRVTESA-N 429.576 4.536 0 1 IJAF CC(C)(C)OC(=O)N[C@@]1(C(=O)Nc2ccc(N3CCCC3)cc2)CCc2ccccc2C1 28346487 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CC(C)(C)OC(=O)NCc1ccc(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c(C2CC2)n1 587230386 UFCIFGVVGRZQOE-UHFFFAOYSA-N 444.438 4.849 0 1 IJAF COC(=O)c1cc2nc(Cc3cccc(NC(C)=O)c3)[nH]c2c(F)c1Nc1ccccc1 587242698 POAYHPGZQJZRTQ-UHFFFAOYSA-N 432.455 4.781 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3c2ccc(Cl)c3F)[C@@H]1c1ccc(F)cc1 587331470 HFVNMLPRBMWYBB-VGOFRKELSA-N 427.790 4.530 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCc3cc(Br)cc(Br)c31)O2 587371099 HYBGJKKOTDSFMQ-SFHVURJKSA-N 437.131 4.909 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](COc1cccc3c(O)nccc13)(c1ccccc1)O2 587394527 XDBRHTOHWLOLCF-SANMLTNESA-N 426.472 4.771 0 1 IJAF CCOC(=O)C[C@]1(c2ccc(OCC)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587597739 RSGKDGDCQFNNQV-ZEQKJWHPSA-N 448.471 4.601 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)Nc2ccccc2)(C(F)(F)F)N1 587705054 KXNAWDVOLSOUTB-ZMZPIMSZSA-N 445.254 4.909 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(c2ccc(F)cc2F)N1 587724906 MKNLNDJAJRTNDU-DGIBIBHMSA-N 428.248 4.509 0 1 IJAF 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C[C@@]1(c2cnc3[nH]cnc(Cl)c2-3)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962646946 VKMIYWFYFGCSHD-DFBJGRDBSA-N 429.955 4.573 0 1 IJAF COc1c(F)cc([C@]2(C)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1F 962962572 WEKNGZAHTCZQQE-FQEVSTJZSA-N 427.413 4.907 0 1 IJAF CCOC(=O)C[C@@]1(c2ccccc2Br)c2ccc(F)cc2C[C@H]2CCCN21 963094971 BTSKRWFUHGNHBZ-VGSWGCGISA-N 432.333 4.806 0 1 IJAF Cn1nc(CSc2ccc(Cl)cc2)c([C@@H]2NCCc3c(C(=O)O)cccc32)c1Cl 963119367 DNCSHJDQHBSWBT-LJQANCHMSA-N 448.375 4.953 0 1 IJAF C[C@]1(c2occc2Br)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963192971 PYKCYSJRINZSLY-BONVTDFDSA-N 438.627 4.577 0 1 IJAF COc1ccc2ncnc(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)c2c1 1857568648 WMAFRQLCKRLYHV-UHFFFAOYSA-N 431.414 4.557 0 1 IJAF CC1=Nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2Sc2ccc(Cl)cc21 8813230 WLUXKVKWOLXVSJ-UHFFFAOYSA-N 428.941 4.924 0 3 IJAF CCOC(=O)C1=CC[C@@H](c2cccc3ccccc23)N(S(=O)(=O)c2ccc(C)cc2)C1 34131440 CXUUISGTVWEPDI-DEOSSOPVSA-N 435.545 4.773 0 3 IJAF CC(C)(CO)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cccc2ccccc12 768928 HWTRSQCOENUCCD-GGAORHGYSA-N 436.939 4.720 0 1 IJAF CC(C)c1c(CC[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)cn1-c1ccccc1 1551112 UBFHWBHHCSSZAB-VXKWHMMOSA-N 439.527 4.926 0 1 IJAF Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N2CCCCC2)cc1 26838479 OOIAMNFVAVSNRP-DEOSSOPVSA-N 434.536 4.753 0 1 IJAF COc1ccc(OC(C)(C)[C@H]2OC[C@H](C/C=C\CCC(=O)O)[C@@H](c3cccnc3)O2)cc1 27758372 NMPKWSGKXTTWBD-UAMNSOICSA-N 441.524 4.789 0 1 IJAF CCOC(=O)N1CCN(c2ccc3cc(-c4ccccc4)c(N4CCCCC4)nc3n2)CC1 34585651 MGTGBUHIJNAQPV-UHFFFAOYSA-N 445.567 4.566 0 1 IJAF COc1cc(-c2noc(N(C(C)=O)C(C)=O)c2-c2ccc(Cl)cc2)cc(OC)c1OC 45374883 XRMOIJIBZGIJER-UHFFFAOYSA-N 444.871 4.587 0 1 IJAF CCCC[C@H](CC)CNC(=O)[C@@H]1C[C@H](O)CN1c1nc(-c2ccc(C)c(C)c2)cs1 82194401 HUHCILMFVUWASE-VCOUNFBDSA-N 429.630 4.699 0 1 IJAF COCCCNc1ncc(C(=O)N[C@@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)c(-c2cccc(C)c2)n1 82216735 HSTBYOQVFLIFEP-OZROYSPXSA-N 436.600 4.701 0 1 IJAF Cc1cc(C)n(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)c(F)c3)cc2)n1 95581692 JFSGYARQZJMCHK-UHFFFAOYSA-N 444.513 4.678 0 1 IJAF C[C@]1(COc2ccc(Cl)cn2)CN(C(=O)C2CCOCC2)C[C@@H]1c1ccc(Cl)cc1 96170436 JOFQHYSJCQHPRH-NFBKMPQASA-N 449.378 4.826 0 1 IJAF COc1ncccc1[C@@H]1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(-c2ccoc2)nc1 96177276 GAFHFEQHNQIHRK-HXUWFJFHSA-N 429.480 4.516 0 1 IJAF CCCS(=O)(=O)N(C)Cc1cccc([C@@H](CN)C2(c3ccc(Cl)cc3)CCC2)c1 114736004 GTQCWMOGRXRAJI-JOCHJYFZSA-N 435.033 4.676 0 1 IJAF CCOc1cccc(F)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)c(Cl)c1 166312403 PJQSLZJZSLCYBD-LSDHHAIUSA-N 447.812 4.611 0 1 IJAF COc1ccccc1[C@@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2cc(C)no2)cc1 169695856 YQAFMSIZNYISEV-BJKOFHAPSA-N 446.503 4.547 0 1 IJAF Oc1ccc2c(c1)CC[C@H]1[CH][CH][C@H](O)[C@@H]([CH]1)[C@@H]1[CH][C@H]([CH][CH][C@@H]1O)/C=C/c1cccc(c1)O2 238780197 MPNRIFUMOGGZOP-IISGAJHVSA-N 428.528 4.583 0 1 IJAF CC(C)(C)c1ccc(Cn2nc(C(C)(C)C)cc2C(=O)Nc2nc(CN)cs2)cc1 299829071 SXXHDMOXZPMXDI-UHFFFAOYSA-N 425.602 4.694 0 1 IJAF CCN(CC)CCn1c(Cc2ccc(I)cc2)nc2ccccc21 299836412 ZXQWOZXAOCIKPE-UHFFFAOYSA-N 433.337 4.574 0 1 IJAF CCS(=O)(=O)c1ccccc1-c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 586922741 RTZUEPAUCQNVQQ-UHFFFAOYSA-N 449.248 4.685 0 1 IJAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4c(C)ccc(C)c4[nH]3)ccc2s1 587034689 YATCXKCWTAMAOL-UHFFFAOYSA-N 437.521 4.726 0 1 IJAF COc1cc(OC)c2[nH]c(-c3ccc(=O)n(Cc4ccc(Cl)cc4Cl)c3)nc2c1 587054473 HEIPEBHIFYKSEK-UHFFFAOYSA-N 430.291 4.764 0 1 IJAF Cc1c(-c2nc3c(Br)cnc(Cl)c3[nH]2)nnn1Cc1ccc(Cl)cc1 587074089 REPWHYSUEBYWRL-UHFFFAOYSA-N 438.116 4.642 0 1 IJAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccnc(Br)c4[nH]3)c(F)c2)c1 587147596 VORJJPIOUFBJRC-UHFFFAOYSA-N 442.244 4.900 0 1 IJAF CN(C)c1ncccc1-c1nc2c(C(=O)Nc3ccc(C(F)(F)F)cc3)cccc2[nH]1 587196203 SKSUXEUUAAAFIT-UHFFFAOYSA-N 425.414 4.962 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(CCOC[C@H]2OCc2ccccc2)[C@@H]1c1ccc(F)cc1 587358261 PWSFUAKTGFIMDV-MZKUHISZSA-N 434.463 4.635 0 1 IJAF CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC1(C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587585431 DFLOTAOJJSQLSR-FTRWYGJKSA-N 437.492 4.655 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1 587596671 SJAPNPBXWJIMTC-SHQCIBLASA-N 445.515 4.960 0 1 IJAF O=C(COc1ccc(C(F)(F)F)cc1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658959 WDEPBOINGBBYAZ-UHFFFAOYSA-N 442.368 4.941 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(Cc3ccc(Cl)cc3)nn2)N1 587697744 MOWLVAXHYCLJQF-WYRIXSBYSA-N 435.728 4.505 0 1 IJAF Cc1nn2c(C(F)(F)F)ccnc2c1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587718130 HUGAMTGEDUETCB-BCTVWOGZSA-N 443.242 4.582 0 1 IJAF COc1cccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1OCC(F)F 587718625 OGZOJYPTKLVULX-MGNBDDOMSA-N 430.264 4.864 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCN(C(=O)OC(C)(C)C)CC2)N1 587772259 ZDWUSKZJARBADX-RNODOKPDSA-N 427.358 4.739 0 1 IJAF COC(=O)c1cc([C@]2(c3ccccc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c[nH]1 587795864 YPYSRLKHINPQLZ-DMZKTXOQSA-N 443.316 4.529 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CCn1nc(C(F)(F)F)cc1C 587860916 JNEIVCMTOPENQZ-UHFFFAOYSA-N 446.351 4.832 0 1 IJAF Cc1cc2c(cc1F)[C@]1(NCC2)C(Br)=COc2cc(Br)ccc21 962295246 CNXSAAKRYHMWRH-SFHVURJKSA-N 439.122 4.915 0 1 IJAF COc1ccc2c(c1OC)[C@@](C1=C(c3ccccc3)NCC1)(C(F)(F)F)N(C)[C@@H](C)C2 962627256 LBZKCCVRHJDSQU-WNSKOXEYSA-N 432.486 4.742 0 1 IJAF Oc1ccc2c(c1)[C@@]13CCN(CC4CC4)[C@@H](C2)[C@@]12CC[C@@H]1[C@H]3[C@@H](CN1Cc1ccccc1)C2 1772631941 RMSCVXDJUOMICG-NBSVRDFRSA-N 440.631 4.971 0 1 IJAF COc1cc(OC)cc(C(=O)Nc2nc(-c3ccccc3)c(C3CCN(C)CC3)s2)c1 1857614718 KUWHPFMTWJJDRK-UHFFFAOYSA-N 437.565 4.889 0 1 IJAF O=C(c1ccccc1)N1C[C@@H]2C[C@H](C1)Cn1c2c(C=Cc2ccc(Cl)cc2)ccc1=O 2356316565 XDIQHACYXMLISQ-KNQAVFIVSA-N 430.935 4.932 0 1 IJAF CCCC(=O)O[C@@H]1C[C@]23[C@H](OC(C)=O)O[C@@H]4OC[C@H](CC[C@@H]2[C@]2(C)CCCC(C)(C)[C@@H]12)[C@@H]43 2356787856 BRUFOMSQJNLMFR-ZHOSXQRBSA-N 448.600 4.839 0 1 IJAF Cc1ccc(S(=O)(=O)N2[C@H](c3cccs3)CC=C(C(=O)O)[C@@H]2c2ccccc2)cc1 36387301 SMBMSAKGKLFJHQ-UNMCSNQZSA-N 439.558 4.945 0 3 IJAF CN(CCCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccoc1)c1ccccc1 4080206 GELHOGAIKBBGMA-GGAORHGYSA-N 437.927 4.668 0 1 IJAF COc1cccc2c1O[C@@]1(C)C[C@@H]2N(C(=O)c2ccco2)C(=S)N1c1ccc(F)cc1 8666273 AQNDFPLIDGOEOB-SBUREZEXSA-N 438.480 4.915 0 1 IJAF COC(=O)[C@H]1[C@@H](O[C@@H](c2ccccc2)c2ccc(Br)cc2)C[C@@H]2CC[C@H]1N2C 27215454 SPMFHRZZZBQTCP-PPGORRQASA-N 444.369 4.579 0 1 IJAF CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)[C@H](Cc1nnn[nH]1)c1ccccc1-2 27743526 DYYWUYUUDYPWON-JOCHJYFZSA-N 435.535 4.527 0 1 IJAF CCC(C)(CC)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 27895255 OKOKBYYKKPVXFH-RVTXAWHXSA-N 432.601 4.976 0 1 IJAF COc1ccc(CNC[C@H]2C[C@H]3CCN2C[C@@H]3c2cc(-c3ccc(F)cc3)nc(C)n2)cc1 43527793 DDNSLSAVGHQFDH-PFATUAPWSA-N 446.570 4.567 0 1 IJAF biogenic c1cc(-c2ccc(CNCCCN3CCOCC3)cc2)cc(-c2nc3ccccc3[nH]2)c1 45231373 HYYDIPLIFDGONY-UHFFFAOYSA-N 426.564 4.709 0 1 IJAF COc1ccc([C@@H]2[C@H](c3cccs3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 71318386 UBXLUMZFFJRGAV-LEWJYISDSA-N 425.506 4.654 0 1 IJAF OC[C@@H]1[C@H](c2ccc(/C=C/c3ccccc3)cc2)[C@H]2CN(Cc3cccnc3)CCCCN12 95877022 ORVIWTYNJHNTDZ-YVODOPFFSA-N 439.603 4.677 0 1 IJAF CS(=O)(=O)N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)c1ccc2ccccc2c1 148516841 VDCGAYAJKCNWOL-QFIPXVFZSA-N 444.556 4.775 0 1 IJAF CC1(C)OC[C@]2(C)[C@@H](CC[C@@]3(C)[C@H]2CC=C2[C@H](O)[C@@H]4C[C@@]23CC[C@]42COC(C)(C)O2)O1 169653740 LQHBKUYCJYPDKL-DNEXGSNQSA-N 432.601 4.573 0 1 IJAF Cc1ccc(O[C@@H]2C[C@@H](n3cnc4ncnc(Cl)c43)O[C@H]2Oc2ccc(C)cc2)cc1 254141591 CSDLBWYBGLSQRE-SELNLUPBSA-N 436.899 4.868 0 1 IJAF NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccc(F)cc3)cc(-c3ccccc3)n2)CC1 299821877 LKHKBJHWEMTQCY-IRJFHVNHSA-N 433.531 4.598 0 1 IJAF CCS(=O)(=O)c1ccccc1-c1nc2c(Br)ccc(Br)c2[nH]1 586922464 NYAJVPHLGYLESD-UHFFFAOYSA-N 444.148 4.549 0 1 IJAF CC(C)(C)c1ccc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c2c1 586951171 JZDSONDFWKYDIA-UHFFFAOYSA-N 448.386 4.731 0 1 IJAF CC(=O)N[C@@H](CSCc1ccccc1)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 586973883 RUUFEDIUHDMSGE-QHCPKHFHSA-N 429.545 4.905 0 1 IJAF CCCOc1cc2nc(C(F)(Br)Br)[nH]c2cc1Br 587088243 KBFJHZJGXNVCCZ-UHFFFAOYSA-N 444.924 4.984 0 1 IJAF COc1c(F)ccc(F)c1-c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587133032 OIUFBUCKNWDWIG-UHFFFAOYSA-N 449.866 4.971 0 1 IJAF Cc1c(Br)cnc2[nH]c([C@@H](c3ccccc3)N(C)C(=O)OC(C)(C)C)nc12 587192616 WXRPJSVYERLFPI-MRXNPFEDSA-N 431.334 4.985 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)[C@@H](F)C1 587331798 BXIKTUOOSQQJOI-ROKPMTFOSA-N 445.462 4.608 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2C(=O)c2cc(Br)ccc21 587373181 RVFZFOHLZSDQQS-HSZRJFAPSA-N 434.289 4.793 0 1 IJAF CC(=O)[C@@]1(c2ccc(C(F)(F)F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587550383 VDIQCSMOXKRYFZ-KNQAVFIVSA-N 428.362 4.857 0 1 IJAF Cc1ccc(OCc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)cc1 587565475 JEESWHWSJWPPQT-UHFFFAOYSA-N 427.913 4.905 0 1 IJAF O=C(CNc1ccc(F)c(Cl)c1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655779 QRIPFDYCENMGNP-UHFFFAOYSA-N 443.812 4.887 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCOc3c(Br)cccc32)N1 587687197 YELHMMSSEXBTDN-YPMLDQLKSA-N 441.138 4.911 0 1 IJAF Cc1ccc([C@]2(CCn3ccnc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587753805 JOXRQOMFWJRCBI-AOMKIAJQSA-N 428.349 4.961 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCc3nccn3C)cc2)N1 587756542 RWOIGEXWEDUETC-LRTDBIEQSA-N 430.321 4.524 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H]2CCCCN2C(=O)OC(C)(C)C)N1 587759872 HUVNJRDZQFOEFL-PJSAGSTRSA-N 427.358 4.953 0 1 IJAF COc1ccc2nc(OC)c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cc2c1 587775820 AENQLTWYKFRHBX-BIBXISHDSA-N 431.305 4.777 0 1 IJAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2cc(-c3ccc(F)nc3)ccc2F)N1 962957406 BQPTYUGVZAEKME-UZLBHIALSA-N 436.792 4.647 0 1 IJAF Cc1ncsc1COc1c(Cl)cc(-c2ccnc(N3CCNCC3)c2)cc1Cl 1772580527 NRWRVIVFAQUDMJ-UHFFFAOYSA-N 435.380 4.809 0 1 IJAF CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cc(C)cc(CN)c3)cc2NC(=N)C1 1772634356 SBTHMGWKVZDJNK-UHFFFAOYSA-N 447.583 4.531 0 1 IJAF CC(=O)OC[C@H](OC(C)=O)[C@]1(C)CC[C@@]2(C)[C@@H]3CCC[C@@](C)(COC(C)=O)C3=CC[C@@H]2C1 2356446469 KFYQDQNPKJSSMV-VVEBRMHDSA-N 448.600 4.994 0 1 IJAF CCO[C@H]1CC(C)(C)Oc2ccc3oc(C(=O)NCCN4CCCCCC4)c(C)c3c21 6750806 JMLGJEUXTSYOOP-FQEVSTJZSA-N 428.573 4.986 0 1 IJAF CC(C)(Oc1ccc(F)cc1)[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 13740468 GIBSMNWSGDDKDB-WBWTVWGBSA-N 429.488 4.920 0 1 IJAF COc1cccc(OC)c1OCCNC[C@@H]1C[C@@H](c2ccccc2)c2ccccc2C1=O 29390535 UZPNDQMXOWZSMG-REWPJTCUSA-N 431.532 4.707 0 1 IJAF O=S(=O)(Nc1ccc2c(c1)ncn2Cc1ccccc1)c1ccccc1Br 40873818 IBOYRIQWIYLDEK-UHFFFAOYSA-N 442.338 4.648 0 1 IJAF Brc1cc(CNCCCNc2nc3ccccc3[nH]2)sc1Br 45196284 NAPURCVWDONFRP-UHFFFAOYSA-N 444.196 4.741 0 1 IJAF Cc1noc(C)c1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1 45505730 WGIGFPRNVPLYPO-UHFFFAOYSA-N 425.847 4.772 0 1 IJAF CCCCNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccc(C(C)C)cc1 82192305 RZJVJZYMGAQPRY-MOMNZIIGSA-N 448.607 4.926 0 1 IJAF O=C(O)[C@H]1CC[C@H](Oc2ccc(-c3ccc(-c4nc5cc(F)ccc5[nH]4)cn3)cn2)CC1 101688487 DRKWYKUERIXOGE-UJKQEGAGSA-N 432.455 4.848 0 1 IJAF O=C(Nc1nc(Cl)c2cn(CCc3ccccc3)nc2n1)c1ccc(C(F)(F)F)cc1 103263550 DBUNUXPUIDFPEV-UHFFFAOYSA-N 445.832 4.994 0 1 IJAF NCC[C@H](C(=O)NCc1ccccc1)N1CCC(C(c2ccccc2)c2ccccc2)CC1 169349934 XHHULPRRINQQSR-HHHXNRCGSA-N 441.619 4.564 0 1 IJAF COC(=O)[C@H](CCOC(C)=O)CCC1=C(C)[C@H](OC(C)=O)C[C@H]2C(C)(C)CCC[C@]12C 238749026 NHBWNRSQRHBRCX-XIXAVDCQSA-N 436.589 4.994 0 1 IJAF COc1cc2ccccc2c([C@@H]2CC(c3cc4ccccc4o3)=NN2C(N)=S)c1OC 261094284 FCLNYQPUEZULEX-SFHVURJKSA-N 431.517 4.998 0 1 IJAF Cc1c(-c2nc3ccc(I)cc3[nH]2)cnn1-c1ccc(Cl)cc1 587076303 VJPPVGZOWNDDMP-UHFFFAOYSA-N 434.668 4.982 0 1 IJAF CCOC(=O)CNc1ccc(-c2nc3c(Br)cc(C(F)(F)F)cc3[nH]2)cc1 587227737 UUTKOLRWEHAQCK-UHFFFAOYSA-N 442.235 4.986 0 1 IJAF O=C(O)CC[C@@]1(c2ccc(Cl)cn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587331985 QLJXPJIVDWKZLC-GGAORHGYSA-N 441.842 4.699 0 1 IJAF COc1cc2c3c(c1)O[C@@]1(C[C@@]4(NC(=O)OC(C)(C)C)CC[C@@]1(C)C4(C)C)[C@@H](C2)C3=O 587432335 KQQCYIMTTKBDPE-GGQYPGDFSA-N 427.541 4.675 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1ccc(-c3ccccc3)cc12 587597884 WQTPJRUPQBMBAF-YIXXDRMTSA-N 435.435 4.868 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 587865538 AWQGBCYHZLYKAJ-ZNAOMFPMSA-N 434.458 4.939 0 1 IJAF COc1ccc2c(c1OC)[C@]1(CCC[C@H](NC(=O)OCc3ccccc3)C1)N(C)[C@@H](C)C2 962635856 MUZNACPHBRUYML-RKVCDUFXSA-N 438.568 4.645 0 1 IJAF CN1C(=O)C[C@@H]2CN[C@@H](c3ccccc3-c3ccc(Cl)c(C(=O)O)c3)c3cccc1c32 963019163 DSGMDLKIEKAGLW-MYYSRTQBSA-N 432.907 4.848 0 1 IJAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@]2(CCCc3ncc(Cl)cc32)N1 963177120 CNTJSEMTFRHWOP-WMZOPIPTSA-N 431.241 4.586 0 1 IJAF Cc1cc2c(cc1O)[C@@](c1ccccc1)(c1ccc(C(F)(F)F)c(F)c1)N[C@H](C(=O)O)C2 963553020 QPVMXQYYQOYZBC-NZQKXSOJSA-N 445.412 4.749 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@H]2c1cc(-c2ccc(Br)cc2)no1 963607251 JPXLSGVKQZLCMY-QKVFXAPYSA-N 429.314 4.745 0 1 IJAF CO[C@@H]1C[C@@H]2C[C@@]3(C[C@@H]2C1)c1c(C)cccc1C[C@H](CC(=O)O)N3C(=O)OC(C)(C)C 963853769 IDLQORVDOBYPBN-VQBGDGMRSA-N 429.557 4.662 0 1 IJAF COc1cc(N(Cc2c(Cl)cccc2Cl)CC2CC2)cnc1C(=O)[C@@H]1C[C@H]1C(=O)O 1772653506 UPYBVJSYGGMNGS-HUUCEWRRSA-N 449.334 4.717 0 1 IJAF O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(F)cc3)nn2)c1 1857563034 LFZVUNKDMBTEBA-UHFFFAOYSA-N 442.494 4.906 0 1 IJAF C[C@H]1CN=C([C@@H](C)[C@@H]2[C@H](O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)CC1=O 2356500831 CZIGDFFBQAPUHP-XAHCBMNASA-N 427.629 4.583 0 1 IJAF CC1(C)Oc2c(nc3c4c2C(=O)CC[C@]4(C)[C@]2(C)c4[nH]c5ccccc5c4C[C@H]2C3)[C@@H]1O 2356841025 NDZADURMHLAAAV-OWGCJKKKSA-N 428.532 4.688 0 1 IJAF O=C(CCCCCN1CCN(c2noc3ccccc23)CC1)N[C@H]1CCCc2ccccc21 13586536 ISEOJESJFBLHJX-DEOSSOPVSA-N 446.595 4.704 0 1 IJAF COc1cc2c(cc1OC)Oc1ncnc(Nc3cccc(Br)c3)c1NC2 28571941 QBXBZNIQLIPRLA-UHFFFAOYSA-N 429.274 4.718 0 1 IJAF COc1ccc(-c2nc3cccnc3n2CC(=O)Nc2c(C)cc(C)cc2C)c(OC)c1 45168772 GNRORAYYERBADK-UHFFFAOYSA-N 430.508 4.679 0 1 IJAF CC(C)CNCCCC(=O)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 59125431 KXMFWBOCXIMJKH-RUZDIDTESA-N 428.020 4.599 0 1 IJAF CN1[C@H]2CC[C@@H]1[C@@H](C(=O)Nc1ccc(Br)nc1)[C@@H](c1ccc(Cl)cc1)C2 73195666 DAXFTWVNVGRVQC-FAJBIJEISA-N 434.765 4.703 0 1 IJAF CC/C=C\C/C=C\C/C=C\CCCCC[C@@H](O)CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C 96094959 ZJZLUQLCVQGASB-KUMHSUHWSA-O 438.629 4.639 0 1 IJAF in-vitro COC(=O)CCS(=O)(=O)N(CCCCC(F)(F)F)c1sc2ccccc2c1C 115232962 SCFUMPIUDJPASL-UHFFFAOYSA-N 437.505 4.642 0 1 IJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@H]1C[C@@H]1c1ccccc1)C2 144984988 GCVMNXWBPNOEDR-CTNGQTDRSA-N 445.490 4.774 0 1 IJAF O=C(C[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O)NO 147800527 GCSQYHRBDAOTTD-NQSCKRDGSA-N 447.362 4.972 0 1 IJAF CC(C)c1ccc(NC(=O)[C@H](CC(=O)c2ccc(C(C)C)cc2)N2CCN(C)CC2)cc1 169333773 RTVVGXNPCFPTOO-VWLOTQADSA-N 435.612 4.761 0 1 IJAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NC3CCOCC3)no2)cc1C#N 198841236 OLBHMLKNCFJHAZ-HSZRJFAPSA-N 444.535 4.818 0 1 IJAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3cc(F)c(F)cc3[nH]2)CC1 586954712 NUQKWQXGHYHFHA-UHFFFAOYSA-N 427.476 4.563 0 1 IJAF O=C1Cc2nc3ccc(O)c4c3c(c2[C@H](c2ccc3c(c2)OCO3)C1)-c1ccccc1C4=O 586990069 CKNWUTKNIXETJH-KRWDZBQOSA-N 435.435 4.528 0 1 IJAF Cc1c(Br)cnc2[nH]c(-c3csc(Nc4cccc5ncccc45)n3)nc12 587018334 VVJWDOSZTZYSCL-UHFFFAOYSA-N 437.326 5.444 0 1 IJAF O=c1c(Cl)c(Cl)cnn1C12C[C@H]3C[C@@H](CC(Cc4nc5ccc(O)cc5[nH]4)(C3)C1)C2 587087689 FOJQWCRWCFEEBW-CVXASFDDSA-N 445.350 4.670 0 1 IJAF CCCOc1cc2nc([C@@H](N)Cc3c[nH]c4ccc(F)cc34)[nH]c2cc1Br 587175090 PQZSSXIQJOVXIO-HNNXBMFYSA-N 431.309 4.977 0 1 IJAF CC1=C(c2ccc3nc(-c4cccc(N)c4Nc4cc(C)cc(C)c4)[nH]c3c2)NNC(=O)C1 587240433 DSVKHZVOKLCXKT-UHFFFAOYSA-N 438.535 4.928 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)c2ccccc2O[C@@H]1c1ccc(O)cc1 587481283 BGLQCFSNSGFBES-FTJBHMTQSA-N 430.456 4.771 0 1 IJAF Cc1ccc([C@@]2(c3ccc(CC(=O)O)n3C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587511093 DHYFORLJJBBSID-HHHXNRCGSA-N 429.516 4.748 0 1 IJAF C[C@@H]1CN(Cc2ccccc2)C[C@@H](C)C12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587579837 AATQNYSBIULDBR-IECBHUPTSA-N 429.516 4.881 0 1 IJAF CCN(CC)Cc1ccc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1 587660654 RAFSBLIGAAPSQF-UHFFFAOYSA-N 429.495 4.733 0 1 IJAF CCN(CC)c1ccc(-c2nn(-c3ncc4ccccc4n3)c(=O)c3ccccc23)c(O)c1 587665456 PJLJRJRGCMHTDV-UHFFFAOYSA-N 437.503 4.548 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(C(=O)c3ccccc3F)cn2C)N1 587726849 LLODJLCJFBMNKI-LAJNKCICSA-N 445.307 4.920 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ncc(Br)cc2F)N1 587729623 WDHHMOBDAOQDLG-PWJLMRLQSA-N 432.106 4.683 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(Br)cnc2F)N1 587736502 ARNCGFYWEWCMCK-ZKANADHPSA-N 432.106 4.683 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(C(=O)c3ccc(F)cc3)cn2C)N1 587737355 XDGAMHIKMGUVTM-LAJNKCICSA-N 445.307 4.920 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(NC(=O)OC(C)(C)C)nc2)N1 587742410 KXORXBYLMAYHSF-BBATYDOGSA-N 436.325 4.954 0 1 IJAF CCOc1ccc([C@]2(/C=C/N(C)C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587744136 YXTTVYLWCWCNFB-UMQNLXOUSA-N 433.365 4.840 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1ccc(N)cc12 587747056 OXQMLTYXEAXWCR-DAOPMYJZSA-N 437.312 4.541 0 1 IJAF Oc1ccc(OCc2ccccc2)cc1-c1nc2cc(I)cnc2[nH]1 587781845 DNYXBOVAIOUJBS-UHFFFAOYSA-N 443.244 4.514 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCc2ccccc2)([C@@H]2CCCNC2)N1 587795069 NGECRJJUACYKAV-ZDWFVDTJSA-N 431.393 4.950 0 1 IJAF COc1ccc2[nH]c3c(c2c1)C[C@]1(CC3)N[C@@H](C)Cc2cc(Br)c(F)cc21 587806894 WHWFVUJGOKUSHG-YTEVENLXSA-N 429.333 4.997 0 1 IJAF Cc1cc(-c2ccc(Cl)cc2)nc2nc(C(=O)n3nc4cc3Oc3ccc(F)cc3-4)nn12 587874085 PZGUTMBLISKNEE-UHFFFAOYSA-N 446.829 4.550 0 1 IJAF O=C(O)c1ccc(O)c2ncc(N3CCCN(CCc4cccc5ccccc45)CC3)cc12 653721727 FNBWHWMNQCOYDE-UHFFFAOYSA-N 441.531 4.547 0 1 IJAF Cc1cc(OC(F)(F)F)cc([C@]2(C)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c1 962674859 WHNHCEQBSFGMHL-DHIUTWEWSA-N 444.453 4.804 0 1 IJAF Cc1ccnc2c1CCN[C@@]2(C)C(Cc1ccc(Cl)nc1)Cc1ccc(Cl)nc1 963067236 IPBLWMILPIYYNZ-QHCPKHFHSA-N 427.379 4.949 0 1 IJAF C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC[C@H]4CCCO4)cc3)ncc2F)c1 1772601460 VJYBVJIHUKIUBA-HXUWFJFHSA-N 449.486 4.785 0 1 IJAF Nc1ccccc1NC(=O)c1ccc(NC(=O)/C(Cl)=C(\Cl)c2cccnc2)cc1 1772654933 LBBCGPBNWBUZNU-VHEBQXMUSA-N 427.291 4.701 0 1 IJAF Cc1nc2ccc(OCc3cn(-c4ccc(Cl)cc4)nn3)cc2c(=O)n1-c1ccccc1 1857557553 VYNBWQFUEMXTJE-UHFFFAOYSA-N 443.894 4.507 0 1 IJAF COc1ccc(S(=O)(=O)N(CCC[C@@H](O)c2ccc(F)cc2)c2ccccc2)cc1 1857565029 MMDSFLSQVYLSBS-HSZRJFAPSA-N 429.513 4.543 0 1 IJAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H](C(C)C)[C@@H](CNC(=O)C(C)(C)C)C=C2C)cc1 2356640777 QGWTXAJRYABDDB-XJUOHMSHSA-N 428.617 4.718 0 1 IJAF CCCC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)C(C)=C2C[C@@H]2C(C)=CC[C@@H](OC(C)=O)[C@]12C 2356672059 VKVXQWRLMAZZEU-OGXCTGJYSA-N 444.568 4.975 0 1 IJAF CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356734204 XOUZTYUNBKJPDT-OTDNOLJRSA-N 436.677 4.525 0 1 IJAF CC[C@H](C)C(=O)O[C@@H]1c2cc3ccc(=O)oc3cc2O[C@H]1C(C)(C)OC(=O)[C@@H](C)CC 2356755206 PZRSXSTVIDCSKN-BMHXQBNDSA-N 430.497 4.552 0 1 IJAF O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1ccc(Cl)cc1Cl 8685601 ATKZLSXQEJTMEY-UHFFFAOYSA-N 428.341 4.812 0 3 IJAF aggregator Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccccc2)c1C(=O)NCCc1c[nH]c2ccccc12 199710597 QUZJUKCICCRAHO-UHFFFAOYSA-N 448.526 4.949 0 3 IJAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccccc1 4052449 YKPVQFCRJIUWEO-UNMCSNQZSA-N 440.421 4.993 0 1 IJAF COc1c(Cl)cc(Cl)c(OC)c1C(=O)NC[C@H]1CCCN1Cc1ccc(F)cc1 13820605 QTUBZRUYBKRCAE-OAHLLOKOSA-N 441.330 4.544 0 1 IJAF O=C(CCN1C(=O)c2ccccc2Sc2ncccc21)N[C@H]1CCCc2ccccc21 20512182 WESDQRQHHBRBJM-FQEVSTJZSA-N 429.545 4.777 0 1 IJAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc4ccccc34)N2C(=O)CN1C1CCCC1 26771976 NSFYPVTUDLIEBT-NAKRPHOHSA-N 449.554 4.949 0 1 IJAF biogenic CN1C[C@H](C(=O)Nc2ccc(Cl)nn2)C[C@@H]2c3ccc(C(C)(C)C)c4[nH]cc(c34)C[C@H]21 34800958 CQMXKYDRFMRPTO-QGPMSJSTSA-N 437.975 4.508 0 1 IJAF Cc1nc(N2C(=O)CS[C@H]2c2c(Cl)cccc2Cl)nc(C)c1Br 40872712 XZZXVTIXFNWICI-AWEZNQCLSA-N 433.158 4.941 0 1 IJAF COc1ccc(CSc2nc(Cc3ccccc3Br)c(C)c(=O)[nH]2)cc1 40914062 WQCJXNHSDUONRF-UHFFFAOYSA-N 431.355 4.733 0 1 IJAF Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc(N4CCC(O)CC4)nc3)cc12 43208706 NFWMSIMJLJHZPQ-UHFFFAOYSA-N 439.585 4.520 0 1 IJAF in-vivo CN(C)C12CCN(CC(N)=O)C([C@H](c3ccc(Cl)cc3)C1)[C@H](c1ccc(Cl)cc1)C2 45484750 CVIGCSYDCXORNJ-CQNRZJDLSA-N 446.422 4.515 0 1 IJAF COc1cc(/C=C\c2ccc3ccccc3n2)cc(Br)c1OCC(=O)N(C)C 64608219 CVFXFFLRZALKQQ-NTMALXAHSA-N 441.325 4.643 0 1 IJAF CSc1ccc(N2C(=O)c3[nH]nc(C(C)(C)C)c3[C@H]2c2ccccc2OCCO)cc1 96176961 MMXZDNSHYURFMJ-OAQYLSRUSA-N 437.565 4.550 0 1 IJAF CN(C)Cc1ccc([C@@H]2Nc3cc(F)cc4c(=O)[nH]nc(c34)[C@@H]2c2ccc(F)cc2)cc1 118617875 IIMFCIMKIXYSAZ-GGAORHGYSA-N 432.474 4.562 0 1 IJAF Fc1ccc(C(F)(F)C2CCN(c3nc4cnccc4nc3NC3CC3)CC2)c(F)c1 144451238 SVIHZHMLYVQANC-UHFFFAOYSA-N 431.437 4.886 0 1 IJAF Cc1cc(O)n(-c2ccccc2C(=O)OC[C@@H]2CCCN(CCCc3ccccc3)C2)c1O 169720725 WPKALGKPVJMLCA-JOCHJYFZSA-N 448.563 4.699 0 1 IJAF CCCOc1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC(C)(C)C)c2cccnc2)cc1 199713711 ONGITUYGKXURSF-QFIPXVFZSA-N 435.524 4.766 0 1 IJAF Cc1cc(N[C@H](CC(C)C)C(=O)NCc2cccs2)nc(NCCc2ccccc2)n1 206775869 LDUPVYUHXPABGW-OAQYLSRUSA-N 437.613 4.644 0 1 IJAF CC1=CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN[C@@H]4COC(C)(C)O[C@H]4c4ccccc4)[C@@H]3C=C12 504682460 GUHALLWLYNNCQT-NZLKNKEQSA-N 437.580 4.703 0 1 IJAF biogenic CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(Cl)cc(C)c2[nH]1 586936996 PNMSYPDEGRHCLF-MRXNPFEDSA-N 438.018 4.914 0 1 IJAF CC(=O)N[C@@H](Cc1nc2cc(C(F)(F)F)c(F)cc2[nH]1)c1ccc(Br)cc1 586983997 BLBIWWTUPUBLNF-AWEZNQCLSA-N 444.226 4.903 0 1 IJAF Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587076613 XRWZEJNPLPAPMT-UHFFFAOYSA-N 440.834 4.671 0 1 IJAF Clc1ccc(-c2nc3c(Cl)ncc(I)c3[nH]2)nc1Cl 587084146 HLLOYDGKKOEVAW-UHFFFAOYSA-N 425.444 4.585 0 1 IJAF CC[C@@H](c1nc2cc(Cl)c(F)c(F)c2[nH]1)n1cc(I)c(C)n1 587186155 SNZQFUWQAIAAMY-JTQLQIEISA-N 436.631 4.603 0 1 IJAF CC(C)[C@H](c1nc2cc(Br)cc(C(=O)O)c2[nH]1)N(C)C(=O)OC(C)(C)C 587197540 GMGOZJZIIVNVBQ-CQSZACIVSA-N 426.311 4.588 0 1 IJAF CC(=O)Nc1cccc(Cc2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)c1 587242783 RNOBFGXQSIDRAY-UHFFFAOYSA-N 428.208 4.773 0 1 IJAF CCn1cc(Br)c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)n1 587322030 FTPIABKYBVUDJK-RXVVDRJESA-N 445.288 4.785 0 1 IJAF C[C@]1(CC(=O)Nc2ccc(Cl)cn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337237 ZXGBZEIFBAMFGJ-FYYLOGMGSA-N 440.858 4.726 0 1 IJAF CC(=O)N1CCC([C@@]2(c3ccc(F)cc3F)CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587506087 OWGVULHSVCLRAQ-AREMUKBSSA-N 439.502 4.963 0 1 IJAF COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OC(=O)c1ccncc1 587514820 KHYKYYMRFYNYHE-HSZRJFAPSA-N 429.472 4.895 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cn(CC(F)(F)F)nc1C1CC1 587542802 BGFPIPQZUCZZSD-DYESRHJHSA-N 430.382 4.731 0 1 IJAF CCOc1ccc(-c2nn(C(=O)Cc3ccccc3F)c(=O)c3ccccc23)cc1OCC 587671327 NDNOROJQBHVDQG-UHFFFAOYSA-N 446.478 4.883 0 1 IJAF COc1ccc(Br)cc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587678642 KYMJTYKDSNDKJS-XLFHBGCDSA-N 429.127 4.983 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(C(=O)c3ccccc3)cn2C)N1 587752740 FIHMQWCTKAPANW-ZSEKCTLFSA-N 427.317 4.781 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)C1CCN(Cc2cccc(F)c2)CC1 587870279 CWTQHBKSURJVDS-UHFFFAOYSA-N 425.479 4.779 0 1 IJAF COc1c(Cc2ccccc2)cc(O)n1-c1cc(Br)cnc1Br 587941650 WUOVLHYSLOZGJU-UHFFFAOYSA-N 438.119 4.702 0 1 IJAF CCCCS(=O)(=O)c1ccc([C@H]2c3ccsc3CCN2Cc2cccnc2)cc1 963011897 OUEWAYUFOPGCMG-QHCPKHFHSA-N 426.607 4.865 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(c1ccc(OC(C)=O)cc1)c1ccccc1F 963643195 ZMDKLWOHTKALTF-QMTYFTJSSA-N 435.495 4.594 0 1 IJAF CC(C)n1ncc2c(Oc3ccc(NC(=O)N=c4cc(C(C)(C)C)o[nH]4)cc3)ncnc21 1857595837 CMSKUEAPWBQFNS-UHFFFAOYSA-N 435.488 4.551 0 1 IJAF Cc1cc([C@H](C)C(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)ccc1N 1857652075 VWXPLYWVXJTJTM-INIZCTEOSA-N 434.506 4.647 0 1 IJAF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2Cc3occ(C)c3[C@H](OC(=O)CC(C)C)[C@@]2(C)[C@@H]1C(=O)O 2356613194 CMAPGLSFHDIISZ-GPYKAUKUSA-N 446.540 4.770 0 1 IJAF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@@]13CC[C@]1(O)[C@@]4(C)CC[C@H](O)C[C@]4(O)C=C[C@@]21OC3 2356623413 HNJRIGGSDAVDIK-FZUHJXDRSA-N 444.656 4.629 0 1 IJAF CCCN1C(=O)c2ccccc2[C@@]1(OCc1cc(OC)c(O)c(OC)c1)c1ccccc1 28127869 FXTFIXMTYSUWKM-SANMLTNESA-N 433.504 4.693 0 1 IJAF CCCCCNC(=O)C[C@]1(C)[C@@H](OC(C)=O)CC[C@H]1[C@@H]1CCc2cc(OC)ccc2C1 28369107 MPTDUUYLRVUCQH-DJOPODEESA-N 429.601 4.845 0 1 IJAF COC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 82084677 HGZIOJKJTTXMMW-SFHVURJKSA-N 446.981 4.668 0 1 IJAF O=P(O)(O)[C@H](O)c1ccc(-c2cccc([C@@H](O)c3ccc(Cl)c(Cl)c3)c2)cc1 96284978 KYNFSOSPDJUFDE-UXHICEINSA-N 439.231 4.911 0 1 IJAF Cc1ccc(N(C(=O)c2nnsc2C)[C@@H](C(=O)NC(C)C)c2ccccc2C)cc1F 103222123 WRWHTLUAMXIEFU-OAQYLSRUSA-N 440.544 4.515 0 1 IJAF CC1(C)OC(=O)N([C@H]2CC=C(c3cc(-c4ncccn4)c[nH]c3=O)CC2)[C@H]1c1ccccc1 147118627 OMIOKYSCFFYYOF-UNMCSNQZSA-N 442.519 4.740 0 1 IJAF [C-]#[N+]c1ccc(N2C(=O)C3(CCC3)N(c3ccc(CO)cc3)C2=S)cc1C(F)(F)F 167541498 CDVOZHHCHLTRMJ-UHFFFAOYSA-N 431.439 4.809 0 1 IJAF O=C1[C@H]([C@@H](O)c2ccc3c(c2)OC[C@@H](c2ccccc2)O3)CCCN1Cc1ccccc1 169314421 HASCJCBYUFDHNV-HRNNMHKYSA-N 429.516 4.671 0 1 IJAF COc1ccccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cc[nH]c2)cc1 169695031 LLSQMHHWFSTKIE-FGZHOGPDSA-N 430.504 4.579 0 1 IJAF COc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)c(O)c1 169695507 QNHDLMLTZDUTKP-FCHUYYIVSA-N 449.528 4.628 0 1 IJAF O=C(NCc1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)c1ccno1 169710490 MCSWVLVRZYZFBU-IBGZPJMESA-N 433.489 4.920 0 1 IJAF CCCCc1nc(Cl)c(CO)n1Cc1ccc(NC(=O)[C@H](N=O)c2ccccc2)cc1 169714654 VYZIDOLZYIIDNV-OAQYLSRUSA-N 440.931 4.866 0 1 IJAF COC(=O)c1cc([C@H](Nc2nc3cc(F)ccc3s2)P(=O)(OC)OC)ccc1O 207235363 XLRYJJRTHSPBQO-MRXNPFEDSA-N 440.389 4.524 0 1 IJAF CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2[C@H]2OC[C@@]2(CCCCCc2ccccc2)C[C@H]3[C@H]1C5 253685851 IBJLEVYKQDSTSE-RHMACHLXSA-N 445.603 4.859 0 1 IJAF NC[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)c2cc(-c3ccccc3)cc(O)n2)CC1 299869686 VDDXMEYXTVXPSD-KIFXHHALSA-N 429.564 4.619 0 1 IJAF Cc1c(Br)cnc2[nH]c(Cc3csc(NC(=O)Nc4ccccc4)n3)nc12 587019096 FUAMDQPZJBHVRY-UHFFFAOYSA-N 443.330 4.720 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(N3CCNCC3)cc1)(c1cccc(Cl)c1)O2 587378384 ODZRXUJVBCDKSJ-AREMUKBSSA-N 447.966 4.549 0 1 IJAF COc1cc2c3c(c1)O[C@@]1(C[C@@H]4CCC[C@H](C1)N4C(=O)OCc1ccccc1)[C@@H](C2)C3=O 587443203 LLSQCVUOVPFBDH-KGQOEIRESA-N 433.504 4.535 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cnc(Br)cc1Cl 587549726 XNTXDHMNQQBQMG-APWZRJJASA-N 432.657 4.906 0 1 IJAF COc1cc(Cl)cc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1OC 587550233 VTOGCBMCMSOSLP-XXBNENTESA-N 426.852 4.940 0 1 IJAF COC(=O)c1c(-c2ccc(C(F)(F)F)nc2)[nH]c2c1c(Br)cc1n[nH]cc12 587623072 YDJRPSWUCUGSOT-UHFFFAOYSA-N 439.191 4.674 0 1 IJAF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(Cl)c1OC(C)=O 587691598 GYDMNFBFRGKXKR-LZVRBXCZSA-N 442.712 4.799 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CN(C(=O)OC(C)(C)C)CC(C)(C)C2)N1 587758291 CTFXDLGUTPAJLT-YEJXKQKISA-N 441.385 4.985 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CN(C(=O)OCc3ccccc3)CC2)N1 587766192 GCXUXQIBZCPVDZ-NYHFZMIOSA-N 445.332 4.874 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)N1 587777245 ZTZLYWNHUUNATP-KUUHDYPXSA-N 441.385 4.985 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CC3=Nc4ccc(O)cc4OC3=C2)N1 587798850 WTFMTCHOWAFPIN-WIUDPPPLSA-N 427.273 4.642 0 1 IJAF CCOC(=O)c1c(N)sc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C 587846631 VDKCUIUOOWFABQ-AYLIAGHASA-N 441.366 4.515 0 1 IJAF CC(=O)Oc1cc(O)c2c(=O)cc(-c3ccc(NC(=O)OCc4ccccc4)cc3)oc2c1 653795275 OYNMMHZJGUYKDO-UHFFFAOYSA-N 445.427 4.840 0 1 IJAF C[C@]1(Cc2nsc(NC(=O)c3ccc(F)cc3)n2)c2c(F)cccc2C[C@H]2CCCN21 963096732 GJDRGYPOCSQWPR-HXOBKFHXSA-N 440.519 4.547 0 1 IJAF C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOCC 1857557252 CQJZYOZOOJQCLJ-UHFFFAOYSA-N 430.867 4.706 0 1 IJAF Ic1ccccc1/C=C1\C=C(CCN2CCOCC2)c2ccccc21 1857610139 BWESKOGRSCYKCL-KNTRCKAVSA-N 443.328 4.951 0 1 IJAF CC(C)[C@](O)(CO)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356394889 IOUFZQNFNWOOHO-NMTAXOJFSA-N 448.688 4.693 0 1 IJAF COc1ccc(N(C(=O)/C=C/c2ccc(OC)c(OC)c2)C2=C[C@@H]3CC[C@H](C2)N3C)cc1 13571498 UYZXPQOEHKNFNJ-UMMQKJRRSA-N 434.536 4.509 0 1 IJAF CCOC(=O)OC[C@H]1O[C@H](c2ccccc2)C=C[C@@H]1Oc1ccc2oc(=O)cc(C)c2c1 13783042 SPJFYKLOOCXPLT-ACIOBRDBSA-N 436.460 4.718 0 1 IJAF Cc1c(C)c2c(c(C)c1O)[C@H](COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)C(C)(C)O2 25964131 LQLNCTJDKPCCRB-ZWKOTPCHSA-N 441.549 4.545 0 1 IJAF CN(C(=O)C1c2ccccc2Sc2ccccc21)[C@H](CN1CC[C@H](O)C1)c1ccccc1 27735301 YUSQQJSDVDQFFV-NZQKXSOJSA-N 444.600 4.549 0 1 IJAF C=C/C=C\[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@H](C)[C@H]1OC(=O)C=C[C@@H]1C 32303227 IWHUTUDZNNKLLU-OPRQYEGWSA-N 433.589 4.552 0 1 IJAF CCCCCCOc1cc(Cl)c(C(=O)CCN2CCN(C(C)=O)CC2)c(Cl)c1 43062197 ZVQSINRJPRNTHQ-UHFFFAOYSA-N 429.388 4.689 0 1 IJAF CCOP(=O)(OCC)C(F)(F)CCCCCCCc1c[nH]c2c(=O)[nH]c(N)nc12 45372629 ZZPPPMLAIPJXSY-UHFFFAOYSA-N 434.424 4.575 0 1 IJAF COCCN1CCc2ccc(Nc3ncc(Cl)c(NC4CCCCC4)n3)cc2CC1 72175625 LBMWDLUJEOLXOE-UHFFFAOYSA-N 429.996 4.665 0 1 IJAF COc1ccccc1CCNC(=O)c1cnc(NC2CCCCC2)nc1-c1ccccc1 82133743 LJVVDGRUATZODP-UHFFFAOYSA-N 430.552 4.869 0 1 IJAF O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1cccc(OC(F)(F)F)c1 95592913 GBJNDWYKXHMGPB-UHFFFAOYSA-N 430.346 4.688 0 1 IJAF C=CC(=O)N1CCC[C@H](c2cc3[nH]nc(N)c3c(-c3ccc(Oc4ccccc4)cc3)n2)C1 204814707 OQUFOOUIMBZLJI-SFHVURJKSA-N 439.519 4.891 0 1 IJAF COc1ccc(C(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@@H]4[C@H](C)C(=O)O[C@@H]4[C@@H]2[C@H]3C)cc1 261097600 FSLWIQWUZSYLBI-FZBZVWTOSA-N 440.565 4.658 0 1 IJAF Cc1cccc(-c2cc(NCc3ccccc3)nc(NC[C@H]3CC[C@H](C(N)=O)CC3)n2)c1 299819804 CEUBTGKKLCQDJX-MEMLXQNLSA-N 429.568 4.768 0 1 IJAF CC[C@@H](C)n1cc(Cl)c(-c2nc3c(Br)ncc(Br)c3[nH]2)n1 587081391 ZZURAJVMDHICNL-ZCFIWIBFSA-N 433.535 4.971 0 1 IJAF O=S(=O)(c1ncccc1-c1nc2cc(SC(F)(F)F)ccc2[nH]1)C(F)(F)F 587127209 ONHBZHBWVGFJJE-UHFFFAOYSA-N 427.351 4.530 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(CCCn3c(O)nc4cccc2c43)[C@@H]1c1ccc(F)cc1 587344071 FNOUGWIBLXCRTD-BWKNWUBXSA-N 430.435 4.635 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1cccc(OC)c1OCCN1CCCCC1)CC2=O 587474340 GQKDNEMCAJKPPQ-XMMPIXPASA-N 439.552 4.925 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]c2cc(Br)ncc12 587544249 JVXLFKXSBLBBGV-RXVVDRJESA-N 437.249 4.734 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(OCCN2CCCC2)cc1 587593191 JYCKRLAXPCEHJN-OZXSUGGESA-N 431.488 4.570 0 1 IJAF CC(C)N1CCN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)CC1 587596635 SACLPJATARRPLR-SQHAQQRYSA-N 444.531 4.626 0 1 IJAF Cc1onc(-c2ccccc2)c1C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661298 WLSKXOQZXPFZHQ-UHFFFAOYSA-N 425.419 4.855 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)N1 587770992 DRJDRKYLHDJJMJ-JCGVRSQUSA-N 427.358 4.811 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc(S(C)(=O)=O)cc1F 587856395 VSWMISSERSBJQM-UHFFFAOYSA-N 429.300 4.787 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1c(-c2ccccc2)noc1C 587868073 UKQQKTFKCLBDJV-UHFFFAOYSA-N 428.370 4.624 0 1 IJAF COc1cccc(N)c1[C@@]1(C(F)(F)F)NC2(CC2)Cc2ccc(Br)cc21 961610135 AIQHAWNATRTVDC-SFHVURJKSA-N 427.264 4.524 0 1 IJAF CC(C)(C)[C@@]1(C[C@](O)(c2ccccc2)C(F)(F)F)c2ccsc2CCN1C(N)=O 962707981 JCRGYISKFBLPIR-UXHICEINSA-N 426.504 4.767 0 1 IJAF CC(C)c1nn(C)c2c1[C@@](CCCC1OCC(C)(C)CO1)(c1cc(F)ccc1F)NCC2 962921495 UFVLKLRNWNVTOA-RUZDIDTESA-N 447.570 4.780 0 1 IJAF O=C(O)[C@]1(Cc2cc3ccccc3o2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962962322 UTKAHGCBURIQTB-HSZRJFAPSA-N 445.437 4.626 0 1 IJAF COc1cc2c(cc1OC)[C@]1(CC[C@H](OC(C)(C)C)C1)N(C(=O)c1ccccc1N)CC2 963159030 PALDLJYNYKGLHG-HFJWLAOPSA-N 438.568 4.547 0 1 IJAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CC2(CCOCC2)C1 1772580164 ISOYQSLZJHYDLG-UHFFFAOYSA-N 443.425 4.694 0 1 IJAF C[C@]1(O)CCC[C@H]2c3c(cc4oc(C5(O)CCCC5)cc(=O)c4c3OC3CCCC3)O[C@H]21 2356315298 LYGOPYPAIFCGOU-CSKMKTBNSA-N 440.536 4.656 0 1 IJAF CC(=O)NCCSC(=O)[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]12C 2356667651 YIDOPADQZHZRNX-NPPWQLTHSA-N 429.626 4.897 0 1 IJAF COc1ccc(-c2nnc(C[C@@H]3C[C@H](C(C)C)[C@@H](CNC(=O)NC(C)C)C=C3C)o2)cc1 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O=C(c1cccc(F)c1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95874393 MTDHGYGNXMBEAG-GMQQYTKMSA-N 444.550 4.558 0 1 IJAF CCCCC/C=C\C/C=C\CCCCC[C@H](O)CC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C 96094912 WQYXCASYXUFNSI-BRYXEFRHSA-O 440.645 4.863 0 1 IJAF in-vitro Nc1n[nH]c2cc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4Cl)cc3)ccc12 138053773 JEFQHIPHSOQFSM-UHFFFAOYSA-N 433.320 4.920 0 1 IJAF CC1(C)[C@H]2Cc3ccccc3[C@]1(C)CCN2C(=O)[C@H]1CCCCN1C(=O)c1ccccc1 201106143 ACYVWTGOBWQLAK-GKAFBRTNSA-N 430.592 4.822 0 1 IJAF CCS(=O)(=O)c1ccccc1-c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 586921452 ADNSKDACYRFVGC-UHFFFAOYSA-N 433.249 4.805 0 1 IJAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(Cl)c(Cl)cnc2[nH]1 586939508 VHKKARWLPOSGEZ-ZDUSSCGKSA-N 433.748 4.594 0 1 IJAF CCCc1sc(N)nc1-c1nc2ccc(-c3nnc(-c4ccc(OC)cc4)o3)cc2[nH]1 587012974 FVQAIEMIMAZGMT-UHFFFAOYSA-N 432.509 4.947 0 1 IJAF CCc1ccc(-c2nc(-c3nc4ccc(S(=O)(=O)N(CC)CC)cc4[nH]3)cs2)cc1 587015419 CPXMPUBBNMALFA-UHFFFAOYSA-N 440.594 4.946 0 1 IJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc([C@@H](O)c3ccccc3Cl)[nH]c2c1 587058961 KAMQRNIOGLCSPO-IBGZPJMESA-N 448.331 4.752 0 1 IJAF COc1cc2c3c(c1)O[C@]1(c4ccccc4Oc4ccc([C@@H](C)C(=O)O)cc41)[C@@H](C2)C3=O 587454633 VDHVEKNBPWUDPL-OIFDDHNNSA-N 428.440 4.680 0 1 IJAF CCCc1c(O)ccc2c1O[C@](C)(c1cnc3sc(C(=O)OC)c(C)c3c1)CC2=O 587496810 UZRSYRLVZFFFSH-QHCPKHFHSA-N 425.506 4.930 0 1 IJAF CCOC(=O)[C@H](CC)Oc1ccccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587597980 XDEAVOLYJSGINI-FKRCVWNDSA-N 448.471 4.816 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccc(O)cc1)c1ccccc1O 587611785 UBXRCQAZJOGDNE-JYFHCDHNSA-N 426.424 4.709 0 1 IJAF CCN(CC)c1ccc(-c2nn(Cc3ccc(F)c(F)c3)c(=O)c3ccccc23)c(O)c1 587667404 LZDNYXSIPVYPMY-UHFFFAOYSA-N 435.474 4.942 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(Cc3ccc(Cl)cc3)nn2)N1 587697739 MOWLVAXHYCLJQF-NSPYISDASA-N 435.728 4.505 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@]2(C)CCN(C(=O)OC(C)(C)C)C2)N1 587759327 FVNRLXYPJZJZES-ZINOCKGTSA-N 427.358 4.811 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)N1 587763532 ZTZLYWNHUUNATP-VWLHBSKXSA-N 441.385 4.985 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1c(O)cccc12 587830547 DABSOWJTVOKCAI-SPSFWMDKSA-N 438.296 4.664 0 1 IJAF COc1ccc(-c2ccc(-c3nc4c(Br)ccnc4[nH]3)c(O)c2)cc1OC 587928038 WQPVIZTYEXRICE-UHFFFAOYSA-N 426.270 4.777 0 1 IJAF CC1(C)[C@H](OCc2ccccc2)C[C@@]12c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N12 962664158 KKBMYLZDBNAOBN-GDKKVTFASA-N 430.548 4.544 0 1 IJAF Cn1cccc1[C@]1(C(=O)Nc2ccc(F)cc2F)NCCc2cc(-c3ccccc3)ccc21 962665794 QFCJBIPCLIVSGE-HHHXNRCGSA-N 443.497 4.998 0 1 IJAF Cc1[nH]c2c(c1C(=O)O)[C@]1(CC(C)(C)C2)c2cccc(F)c2CCN1[C@@H]1CCSC1 962706998 MZCDELOPLUYBAJ-MYYSRTQBSA-N 428.573 4.740 0 1 IJAF Cc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1-c1ccc2c[nH]nc2c1 1857592335 SNXWOXRVQJRBKU-UHFFFAOYSA-N 425.536 4.542 0 1 IJAF O=C(N[C@H](Cn1ccnc1)C(=O)c1ccc(F)cc1)c1ccc(-c2ccccc2)c(F)c1 1857593138 XSGJCYNTRUEOHA-HSZRJFAPSA-N 431.442 4.510 0 1 IJAF O=c1cc(NCCCN2CCN(c3nccc4ccccc34)CC2)c2cc(Cl)ccc2o1 1857603966 AODXAAOVEFUMQT-UHFFFAOYSA-N 448.954 4.619 0 1 IJAF COC(=O)[C@@H]1[C@H]2CC[C@]3(C)[C@@H](OC(C)=O)CC[C@H]3[C@@H]2CC[C@H]1C1(C)SCCS1 5539461 HOBXRPCLLDMPJC-VEDUKKBTSA-N 426.644 4.756 0 1 IJAF COC(=O)[C@H](NC(=O)c1cc(-c2ccccc2)nc2cc(OC)ccc12)c1ccccc1 13762343 LOUYRLGPBWKDEG-XMMPIXPASA-N 426.472 4.555 0 1 IJAF CCC(=O)[C@H]1[C@@H](c2ccc3cc(I)ccc3c2)C[C@@H]2CC[C@H]1N2C 13862681 HPOGLTQFYAJYLV-PXCRPINLSA-N 433.333 4.990 0 1 IJAF COC(=O)/C=C(/OC)[C@H](C)[C@H](/C=C/c1csc(-c2csc(CC(C)C)n2)n1)OC 14588155 IREIUZIQIGYVOY-ROMNECBASA-N 436.599 4.833 0 1 IJAF CSc1cccc2c1CCC(=O)N2CCCN1CCN(c2cccc(Cl)c2)CC1 29556495 BOVCXCSFEOUOPA-UHFFFAOYSA-N 430.017 4.553 0 1 IJAF Cc1ccccc1CNc1ncnc2c1nc(-c1ccccc1)n2CC[C@@H]1CCCN1C 82180105 HXFQCXQZGULCSE-QFIPXVFZSA-N 426.568 4.898 0 1 IJAF Oc1cccc(-c2nc3c(NCc4ccc(Cl)cc4)ncnc3n2C[C@H]2CCCO2)c1 82184844 NGCMQSIOBRNBNX-LJQANCHMSA-N 435.915 4.643 0 1 IJAF CN1CCC[C@H]1CCn1c(-c2cccnc2)nc2c(NCc3ccc(Cl)cc3)ncnc21 82184966 ZSCDNFIRKUZDNU-FQEVSTJZSA-N 447.974 4.638 0 1 IJAF O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1ccccc1)Nc1ccccc1 100705335 QNBAJXYBVMNSHQ-UHFFFAOYSA-N 426.501 4.962 0 1 IJAF O=C(c1ccncc1)N1N=C(c2nc3ccccc3[nH]2)C[C@@H]1c1ccc(Br)cc1 103213344 IJOPIFFAZNKTKE-HXUWFJFHSA-N 446.308 4.712 0 1 IJAF O=c1cc(-c2ccc(C(F)(F)F)nc2)ccn1-c1ccc2c3c([nH]c2c1)C[C@H]1CC[C@@H]3N1 113225716 RWSRFWUAVDKPJQ-QAPCUYQASA-N 436.437 4.749 0 1 IJAF O=C(O)CCNC(=O)c1nc(-c2ccccc2)c2cc(Oc3ccccc3)ccc2c1O 146759930 YARCNJBDGQYTSQ-UHFFFAOYSA-N 428.444 4.604 0 1 IJAF CCCCCC(=O)Nc1ccc2c(c1)C[C@@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccccc1 195092911 PAOADJVVXPZLFX-ZYLNGJIFSA-N 440.609 4.677 0 1 IJAF Cn1cc(-c2ccc3nc(NC(=O)c4ccccc4)c(Cl)n3n2)c(-c2ccc(F)cc2)n1 220873584 SLXWMROLAIQAKE-UHFFFAOYSA-N 446.873 4.842 0 1 IJAF CCCCCCC1=NO[C@H](c2ccccc2OCC)[C@H]1C(=O)NC[C@@H](O)c1ccccc1 299875590 DEJGXJFXOMEUSB-PZUNEJSGSA-N 438.568 4.949 0 1 IJAF Cc1ccc(NC(=O)CSCCc2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1 586970214 INTWGXXDQREOIG-UHFFFAOYSA-N 444.429 4.835 0 1 IJAF CCOc1cc(/C=C/c2nc3ccc(CN4CCOCC4)cc3[nH]2)ccc1OC(F)F 587130717 OQQSEIMUDRKRDG-VMPITWQZSA-N 429.467 4.566 0 1 IJAF Nc1cc(F)c(-c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)cc1N 587136660 UVUVHBKPUOATAU-UHFFFAOYSA-N 427.277 4.875 0 1 IJAF Oc1ccc(Nc2cccc(-c3nc4cc(I)cnc4[nH]3)c2)cc1 587242520 OLKHPZQASOMOHY-UHFFFAOYSA-N 428.233 4.679 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](Cc1ccc(N3CCOCC3)cc1)(c1ccccc1)O2 587401050 SDUXLMGYRHQFIY-MHZLTWQESA-N 428.532 4.517 0 1 IJAF COc1cc2c3c(c1)O[C@@](/C=C(/C)N(C)C)(c1ccc(Br)cc1)[C@@H](C2)C3=O 587417059 IAPILEWINFZCII-BNFRBJOKSA-N 428.326 4.566 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CCCC[C@@H]1S(=O)(=O)c1ccc(C)cc1)CC2=O 587488966 UCFFLEIZHZFDOC-UPVQGACJSA-N 428.550 4.774 0 1 IJAF COc1ccc(Br)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587538159 CNTCQPHPKMUDGU-GHTZIAJQSA-N 427.250 4.866 0 1 IJAF Cc1c(Br)cncc1CC[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540047 HAHWGRQGNVDPJD-QUCCMNQESA-N 440.293 4.821 0 1 IJAF CCN(C(=O)C[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C 587571791 MBRLYYPRDCHYJW-OZXSUGGESA-N 431.488 4.864 0 1 IJAF Cn1ccnc1[C@]1(c2nccc3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587575261 FITFZOYTEHORDK-CUNXSJBXSA-N 449.466 4.579 0 1 IJAF Cc1cc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)ncc1Br 587682239 KNAPUEBDKHMFTQ-BMLIUANNSA-N 428.143 4.852 0 1 IJAF CCOC(=O)/C(=C\c1ccccc1)[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587799598 SPVSEDYQTWQIBK-IFDZVKGESA-N 432.333 4.984 0 1 IJAF O=C(O)[C@@H]1CC[C@H]([C@]2(c3ccccc3)NC3(CC3)Cc3ccc(Br)cc32)C1 961612203 FFNSHADRIKLYOQ-TWWFPWMWSA-N 426.354 4.872 0 1 IJAF O=C(Cc1c(-c2ccc(Cl)cc2)nc2ccc(-c3ccccc3)cn12)N1CCOCC1 1857769821 SYKSMYQIJSWYAJ-UHFFFAOYSA-N 431.923 4.723 0 1 IJAF CC(C)(C)c1cc(CNC(=O)Cc2ccc3c(c2)OCO3)n(-c2ccc(F)c(Cl)c2)n1 1911572416 HYNBBPOKABGWLM-UHFFFAOYSA-N 443.906 4.550 0 1 IJAF CC(C)[C@@](O)(CO)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356394888 IOUFZQNFNWOOHO-JGRYKYBPSA-N 448.688 4.693 0 1 IJAF CC=C[C@@H]1[C@@H]2C[C@H](C)CC[C@@H]2[C@](C)(O)[C@H]2Oc3c(-c4ccc(O)cc4)cnc(O)c3C(=O)[C@@H]12 2356405327 PNTWBWUDGNXMNE-UZJMPMONSA-N 449.547 4.729 0 1 IJAF O=C(NCc1ccccc1)C1=C[C@@H](C2CCCCC2)C[C@@H](OCc2ccc(CO)cc2)O1 13656952 MMCVGMMTBXXTBF-RSXGOPAZSA-N 435.564 4.839 0 3 IJAF C[C@]1(C(=O)NCCc2ccccc2)Cc2c(-c3cccc(C(F)(F)F)c3)ccnc2O1 61930369 IYQKESGILFLNLO-HSZRJFAPSA-N 426.438 4.820 0 3 IJAF O=C(Nc1nnc(-c2ccccc2)o1)[C@@H](SC(=S)N1CCCCC1)c1ccccc1 1658297 FFAWKOIHTNVGLG-SFHVURJKSA-N 438.578 4.920 0 1 IJAF CCN1CCC[C@@H](n2cc(S(=O)(=O)c3cc(Cl)cc(Cl)c3)c3cccnc32)C1 28862407 OICGVXLPTHENOI-MRXNPFEDSA-N 438.380 4.833 0 1 IJAF CC(C)N(c1ccc([C@@](C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1C1CC1 34891683 HREWKBJAZORBQC-HXUWFJFHSA-N 427.488 4.938 0 1 IJAF C[C@H]1C[C@@H](C)CN(c2ccc(Cl)cc2[C@H](C)NC(=O)Cc2ccc(C(=O)O)cc2)C1 36444654 KXDYGLVGHGCJCG-BBWFWOEESA-N 428.960 4.940 0 1 IJAF Cc1cc(C)n2nc(S[C@@H](C)c3nnc(SCc4ccc(Cl)cc4)o3)nc2n1 40916185 KSRWOTRRPVBAFF-LBPRGKRZSA-N 432.962 4.923 0 1 IJAF O=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(OCCO)cc1 43200000 NQAMRFJMZFUGAH-UHFFFAOYSA-N 429.516 4.804 0 1 IJAF CC[C@@H](C)N(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1ccc2ccccc2c1 58649644 REEWPGMYPPBRBX-HXUWFJFHSA-N 437.609 4.585 0 1 IJAF O=C(N1CCC(F)CC1)N1CC(O[C@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1 73386183 UCDXCMPPRKNQPN-LJQANCHMSA-N 438.330 4.733 0 1 IJAF O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1cc(-c2c(Cl)cccc2Cl)no1 84616584 UPRILTGQBKRVGC-ODXCJYRJSA-N 425.262 4.891 0 1 IJAF CN(C)[C@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)c1nnnn1C(C)(C)C 84733114 SZMJVGJCALVYFM-OAHLLOKOSA-N 446.399 4.665 0 1 IJAF CC(C)(C)NC(=O)[C@H](c1cnccn1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1 95593700 WLZURSBQLFFPCE-NRFANRHFSA-N 434.540 4.670 0 1 IJAF COC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1c1ccc([C@H](O)C2CCCCC2)cc1 137007577 HVQPCSIKQMRYAQ-NVSAMLMQSA-N 428.569 4.623 0 1 IJAF [C-]#[N+]c1cccc(-c2ccc3c(c2)[C@]2(N=C(N)N(C)C2=O)C2(CCC(OC)CC2)C3(C)C)c1 201232650 SHCKAZHSLXTFTN-LTVJGXQLSA-N 442.563 4.753 0 1 IJAF Cc1nc2c(OCC3CCCCC3)cccn2c1C(=O)N[C@@H](C)c1cccc(C(=O)O)c1 205608339 JVSUXYFBWIUVPW-INIZCTEOSA-N 435.524 4.791 0 1 IJAF NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(Cn3cc([C@H](O)C4CCCC4)cn3)cc2n1 205637147 XLDRQGOOASXRPC-RUZDIDTESA-N 444.510 4.608 0 1 IJAF CC(C)(C)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2n1 586957515 CIZNQFQXAVGBSY-UXPWSPDFSA-N 438.597 4.950 0 1 IJAF CC(C)(C)c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2n1 586957516 CIZNQFQXAVGBSY-VDGAXYAQSA-N 438.597 4.950 0 1 IJAF CC(C)(C)OC(=O)N1C[C@@H]2c3c(nc4ccc(O)c5c4c3-c3ccccc3C5=O)C[C@H]2C1 586988485 SLWSFZLWJSBRPD-BBRMVZONSA-N 428.488 4.658 0 1 IJAF N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2c(Cl)c(Br)cnc2[nH]1 587078954 DNGKMRDIZMJMDB-NSHDSACASA-N 425.117 4.751 0 1 IJAF CC1=C(c2ccc3nc([C@@H](Oc4ccc(F)c(F)c4)c4ccccc4)[nH]c3c2)NNC(=O)C1 587149435 HEDXWYUCSGEMQG-DEOSSOPVSA-N 446.457 4.765 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3cc(C(F)(F)F)ccc32)[C@@H]1c1ccc(F)cc1 587332433 SHNAPPOUZNAQBM-DENIHFKCSA-N 443.352 4.757 0 1 IJAF Cc1nc(N2CCCCC2)ncc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587346696 SKEXPNGHBZMTPG-ZEQKJWHPSA-N 447.510 4.894 0 1 IJAF CCCNc1nc(C)c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)s1 587371782 DDPHXQOMRHYAJD-CVDCTZTESA-N 426.513 5.392 0 1 IJAF CN(C)/C=C1\N(C(=O)OC(C)(C)C)CCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587513241 IZZWHOYZKMKPPL-CCOQBKANSA-N 426.557 4.703 0 1 IJAF COc1ccc(-c2nn3ccnc(O)c3c2[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587521189 AMTZYMSEWFSXJJ-NRFANRHFSA-N 441.487 4.696 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cnc(Cl)cc1Br 587539846 KEITXFRZFNXZBN-VQIMIIECSA-N 432.657 4.906 0 1 IJAF Cc1c([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)nnn1-c1cccc(Cl)c1 587547526 LZKWFWFQFNBRPG-HYBUGGRVSA-N 447.878 4.812 0 1 IJAF COc1cccc(C(=O)C[C@]2(C(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587715342 BNZMBHYXYFRTPU-YBTHPKLGSA-N 442.275 4.864 0 1 IJAF COc1ccc([C@]2(CC(=O)C(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587723896 YMPDTWLPMSVSRT-GIPWTMENSA-N 442.275 4.599 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(=O)c(OCc3ccccc3)co2)N1 587829935 DDEJCYDUWBHXEG-DMZKTXOQSA-N 444.300 4.744 0 1 IJAF CN(C)[C@@]12CCN(C(=O)CN3CCCCC3)[C@@H]([C@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2 653862838 OVIJHHIEHHSZNB-XDZIUKKVSA-N 445.651 4.735 0 1 IJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C[C@H](C(=O)O)N2CCCC2)(c2ccc(C)cc2)N1 962949271 LDOZIWYXBDCOHY-ZJSFPPFMSA-N 431.580 4.583 0 1 IJAF Cc1sc2c(c1C)CCN[C@@H]2c1ccc(I)cc1Br 963012590 QGNPSOLNGVJHMO-CQSZACIVSA-N 448.167 4.967 0 1 IJAF O=C(CN1CCCCC1)Nc1ccc2ncnc(Nc3ccc(Br)cc3)c2c1 1857748620 ZOKUPJXCRYAVDW-UHFFFAOYSA-N 440.345 4.560 0 1 IJAF CC1(C)Oc2c(nc3c4c2C(=O)CC[C@]4(C)[C@]2(C)c4[nH]c5ccccc5c4C[C@@H]2C3)[C@H]1O 2356841023 NDZADURMHLAAAV-JABRUMEOSA-N 428.532 4.688 0 1 IJAF O=C([C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1)N1CCOCC1 772153 JAKLRUAROUFNAZ-UKILVPOCSA-N 446.934 4.958 0 1 IJAF c1cc2oc(CCCCCc3cc4cc(C5=NCCN5)ccc4o3)cc2cc1C1=NCCN1 28870145 GDMJNPJHFYKMAV-UHFFFAOYSA-N 440.547 4.834 0 1 IJAF O=S(=O)(c1ccc(Cl)s1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@@H]1C1CC1 45317184 ZWYBSWYYUMKRPV-KRWDZBQOSA-N 427.885 4.730 0 1 IJAF CC(C)CNC(=O)c1cnc(NCCCN2CCCC[C@H]2C)nc1NCC1CCCCC1 45320933 XZYILENDTWXLGF-HXUWFJFHSA-N 444.668 4.531 0 1 IJAF CC(C)c1nccn1C[C@@H](O)COc1ccc(F)cc1C(=O)CCc1ccc(F)cc1 73169992 ZZOWLGARCPGTEY-HXUWFJFHSA-N 428.479 4.540 0 1 IJAF CC(C)OCCCNC(=O)[C@H]1CCCN1c1nc(-c2cccc(C(F)(F)F)c2)cs1 82195687 QKDZDYYQGKGLOI-GOSISDBHSA-N 441.519 4.729 0 1 IJAF O=C(Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1)[C@@H]1COc2ccccc2O1 84688445 QPBVHOJHCCLHIT-NRFANRHFSA-N 432.867 4.805 0 1 IJAF C=C1C=C(C(F)F)n2ncc(C(=O)Nc3ccc(Br)cc3C(F)(F)F)c2N1 102215211 FZGYHQIVTONTQY-UHFFFAOYSA-N 449.177 4.962 0 1 IJAF O=C1NCCN1CCNc1nc(-c2ccc(Oc3ccc(F)cc3)cc2)c2ccccc2n1 115760141 XDHMMTXTTMLWIE-UHFFFAOYSA-N 443.482 4.665 0 1 IJAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OC[C@H]4CCCCN4C)cc3)oc2c1 139592333 JYENEDPSXSSQTG-YLJYHZDGSA-N 446.551 4.608 0 1 IJAF C[C@H](NC(=O)[C@H]1CC[C@@H]2C[C@@H]2N1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1 147661897 ZKQTWQCSJKZHFV-XVPDYNCKSA-N 446.469 4.634 0 1 IJAF Cc1nn(Cc2ccc(NC(=O)OCc3ccccc3)cc2Cl)c(C)c1CC(=O)O 169704014 FQDSEDIQBGPJJZ-UHFFFAOYSA-N 427.888 4.577 0 1 IJAF CC(=O)O[C@H]1C[C@]2(C)C[C@]3(CC[C@H]2[C@]2(C)CCCC(C)(C)[C@@H]12)O[C@H]1[C@@H](C)C(=O)C[C@@H]3[C@H]1O 238763302 ADMZBYSSCXRYIV-WABDBFAISA-N 446.628 4.684 0 1 IJAF Cc1cccc(C(=O)N2C[C@H]3C[C@H](Oc4ccc(C(F)(F)F)cn4)[C@H]2C3)c1-c1ncco1 261112956 IIVBMGSJEAWDEA-OLMNPRSZSA-N 443.425 4.746 0 1 IJAF COc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccc(C(F)(F)F)cc3)n2)cc1 299850672 CPVIOZQBGVKYLK-UHFFFAOYSA-N 439.397 4.609 0 1 IJAF COCCCNc1ncc(C(=O)N[C@@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)c(-c2ccccc2F)n1 299885170 VAWJDMZGTYVVCE-JRYVEOFUSA-N 440.563 4.532 0 1 IJAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(Cl)cnc(Cl)c2[nH]1 586936073 GZSXUVIVVJEKIV-GFCCVEGCSA-N 433.748 4.594 0 1 IJAF Cc1ccc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c2c1C 586978556 WUEQAUOCHLEYIT-ZDUSSCGKSA-N 439.151 4.653 0 1 IJAF CCOC(=O)Cc1ccc2nc(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)[nH]c2c1 587116969 NRYKEWGBBXVISQ-UHFFFAOYSA-N 440.853 4.657 0 1 IJAF N[C@@H](Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)c1ccc(Br)cc1F 587144266 KQBOAJSKPMFQNM-SFHVURJKSA-N 438.300 4.938 0 1 IJAF N[C@H](N=O)c1ccc2nc(-c3ccc(C(F)(F)F)cc3I)[nH]c2c1 587179269 SSKQZBIYYVXMHF-CYBMUJFWSA-N 446.170 4.577 0 1 IJAF COc1cc2c3c(c1)O[C@@](c1ccc(C)c(F)c1)(c1c(N)sc4c1CCC4)[C@@H](C2)C3=O 587426838 QKLMAISERMGQRP-SSOJOUAXSA-N 435.520 4.966 0 1 IJAF COc1cc2c3c(c1)O[C@@](C)(c1sc(Nc4ccc(Cl)cn4)nc1C)[C@@H](C2)C3=O 587453705 YPSDKVBINBFSIL-LHSJRXKWSA-N 427.913 4.915 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(Cl)cncc1Br 587538370 AEIADPSBRFPKNK-VQIMIIECSA-N 432.657 4.906 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(Cl)cc1)c1ncccn1 587545530 HAKUDKWJYIEIHP-GBXCKJPGSA-N 430.847 4.741 0 1 IJAF CCN(CC)CCOc1ccccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587574274 WSMMCLFHWVBZFG-BVAGGSTKSA-N 433.504 4.816 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccc(OCCN2CCCC2)c1 587592662 IILUCONKNXMUNC-BVAGGSTKSA-N 431.488 4.570 0 1 IJAF O=C(O)CC[C@]1(c2ccc3c(c2)CCC3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587605228 YKTUKWYEGPBOQP-ZEQKJWHPSA-N 430.456 4.603 0 1 IJAF Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)NC1C2CC3CC(C2)CC1C3 587622878 IQLDZMYCVPJOQX-UHFFFAOYSA-N 427.346 4.670 0 1 IJAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(F)cc(F)c3)c(=O)c3ccccc23)c(O)c1 587667585 PKLSOQBIAPFXIC-UHFFFAOYSA-N 449.457 4.582 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](Cc2nc3ccccc3[nH]2)(C(F)(F)F)N1 587700390 AYXYMEMYMJIYAW-MLCYQJTMSA-N 442.254 4.999 0 1 IJAF Cc1ccc(-n2nnc([C@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)c2C)cc1 587755603 BBCAKEWGTXDGFK-YEJXKQKISA-N 429.337 4.583 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](C2=C(c3ccccc3)N3CCN=C3S2)N1 587854755 GTEJKBVPJVPGMO-SGTLLEGYSA-N 444.373 4.951 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCc3nc(Br)sc32)N1 587855778 GVFJTLITHCZRFU-BCTVWOGZSA-N 446.183 4.921 0 1 IJAF COc1c(Cc2ccccc2)cc(O)n1-c1c(Br)cccc1-c1cnn(C)c1 587934548 HUTKQPMTAYXGLZ-UHFFFAOYSA-N 438.325 4.945 0 1 IJAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2cc(-c3ccccc3Cl)no2)N1 962693810 AZOCNQPNWQANRK-WMZOPIPTSA-N 440.780 4.841 0 1 IJAF O=C([C@H]1Cc2ccccc2[C@@](c2ccccc2CN2CCCC2)(C2CC2)N1)C(F)(F)F 962717752 VQANPWYEMZFYJW-ISKFKSNPSA-N 428.498 4.582 0 1 IJAF CC1(C)C[C@]2(N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2cc(F)ccc2O1 963186243 UOWKZEXPPADOTC-XOBRGWDASA-N 443.824 4.902 0 1 IJAF Cc1ccccc1C(=O)Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1 1772593108 JKHZYRRRDWYKGD-UHFFFAOYSA-N 433.596 4.908 0 1 IJAF FC(F)(F)Oc1ccccc1N=c1[nH]cc[nH]c1=Nc1ccccc1OC(F)(F)F 1911572023 MXESWFZIGFWJJX-UHFFFAOYSA-N 430.308 4.605 0 1 IJAF CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccncc3)[nH]c(=O)c12 13585184 RAUGKKGXYWWHFL-UHFFFAOYSA-N 434.714 4.617 0 1 IJAF CC1=CCC[C@]2(C)C[C@@H]3OC(=O)[C@@H](CN4CCN(c5cccc(Cl)c5)CC4)[C@@H]3C=C12 16041871 FDNWYOKGMVYWCS-FZZWXMEGSA-N 426.988 4.696 0 1 IJAF biogenic CCN(c1nc(C)cc(-c2ccccn2)n1)c1c(Br)cc(OC)cc1OC 26006471 QWILMSSOCSTMFQ-UHFFFAOYSA-N 429.318 4.785 0 1 IJAF CC(C)C[C@@H](C(=O)O)c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1 28464142 ZVPYGKXYWAFQAW-QGZVFWFLSA-N 425.510 4.584 0 1 IJAF O=C(O)C[C@@]1(c2ccccc2)C[C@@H]1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1 28648272 NBJXZASLJVKFNT-SHQCIBLASA-N 428.532 4.961 0 1 IJAF Cc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(C)c3C)CC2)c1C 49036014 NUHJBHFWIFYLHK-UHFFFAOYSA-N 444.623 4.559 0 1 IJAF O=C(O)c1ccccc1-c1ccc(CN2C(=O)S/C(=C\c3ccc(O)cc3)C2=O)cc1 169332435 UWCHBKKBLRUMFM-BKUYFWCQSA-N 431.469 4.994 0 1 IJAF C[C@H](NC(=O)C1(C)CC1)c1ccc(O[C@@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1 169709472 GSIMORZOJVIGMW-MAUKXSAKSA-N 433.474 4.735 0 1 IJAF COc1cc(C2CCOCC2)ccc1Nc1ncc2ccnc(NC[C@]3(C)CCOC3)c2n1 223711998 SYUQFAPDKWUOGF-VWLOTQADSA-N 449.555 4.510 0 1 IJAF CCS(=O)(=O)c1ccc2nc(-c3sc4cc(Br)ccc4c3N)[nH]c2c1 587030392 DGGFITBYHWUMES-UHFFFAOYSA-N 436.356 4.583 0 1 IJAF O=C(O)c1cc2[nH]c(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)nc2cc1F 587119979 LYJPMSSPCLVUDE-UHFFFAOYSA-N 441.344 4.796 0 1 IJAF FC(F)COc1cccc(-c2nc3cc(Br)c(Br)cc3[nH]2)n1 587122687 GEXMTRXRBVBYAR-UHFFFAOYSA-N 433.050 4.794 0 1 IJAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cncc(Br)c4[nH]3)cc2F)c1 587144097 PGSCUKRKLBIHOE-UHFFFAOYSA-N 442.244 4.900 0 1 IJAF COc1cc(N)c(I)cc1-c1nc2cc(Cl)c(Cl)cc2[nH]1 587179161 DLYAJLWIXDJRHY-UHFFFAOYSA-N 434.064 4.732 0 1 IJAF CCC[C@@H](c1nc2c(N)ncnc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199970 VEOIIZSQCYSEIY-FQEVSTJZSA-N 442.523 4.657 0 1 IJAF C[C@]1(c2cncc(Br)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587322905 ILCGBIDAEHMXHJ-PZJWPPBQSA-N 428.257 4.963 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN(C(=O)OC(C)(C)C)[C@@H](Cc3ccccc3)C1)O2 587393134 GHYIBELPEZLKSD-AFMDSPMNSA-N 436.552 4.923 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12CC(C(=O)O)(c1cccc(Cl)c1)C2 587543020 BGUMMZRCGXAQTB-NNAHLOSHSA-N 436.847 4.562 0 1 IJAF CCOC(=O)C[C@]1(c2cccc(Cl)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587550800 YRTUUUFUEJGINK-ZJSXRUAMSA-N 438.863 4.856 0 1 IJAF COc1ccc(-n2ncc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2C)cc1 587582974 SETUEYLNHZFQTA-RDGATRHJSA-N 428.444 4.598 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]c3cc(Br)cnc23)N1 587686048 SGYPNXGJPRHEML-CQLKUDPESA-N 439.126 4.851 0 1 IJAF C=CC(=O)N1CCC(Oc2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)CC1 653825221 DBUQNLFQKPBSES-UHFFFAOYSA-N 432.442 4.822 0 1 IJAF Cn1cccc1CN1CCc2sccc2[C@@H]1c1c(N2CCOCC2)n(C)c2ccccc12 962371983 IPFISVSWDSEBNW-RUZDIDTESA-N 446.620 4.563 0 1 IJAF CN1C(=O)C[C@@H]2CN[C@]3(c4cccc1c42)[C@@H](C(=O)c1ccccc1)[C@H]1CC[C@@]3(C)C1(C)C 963022171 HYJWDHYVHQRONC-PRRJCCBKSA-N 428.576 4.890 0 1 IJAF O=C(Nc1ncnc2ncn(COCc3ccccc3)c12)c1cccc(-c2ccccc2)c1 1857556153 IJLOGKQSXWHALC-UHFFFAOYSA-N 435.487 4.920 0 1 IJAF C=CC(=O)Nc1ccc(-c2nc(=Nc3ccc(C(=O)N(CC)CC)cc3)cc(Cl)[nH]2)cc1 1857602833 LHRLSQKLIGKJIG-UHFFFAOYSA-N 449.942 4.569 0 1 IJAF C[C@]1(C(=O)NCc2ccccc2Br)CCN1Cc1csc2ccccc12 61930859 GONTUEOPFDWJIM-OAQYLSRUSA-N 429.383 4.945 0 3 IJAF O=C(NC1CCCCC1)[C@@H](c1ccccc1)n1c(=O)c(-c2ccco2)nc2ccccc21 95568565 DIADXCMMNWBETB-XMMPIXPASA-N 427.504 4.695 0 3 IJAF COc1ccc(-c2onc(C(C)(C)C)c2C(=O)NCCc2ccc(F)cc2)c(OC)c1 777186 WRBAUYVNLZPKCM-UHFFFAOYSA-N 426.488 4.768 0 1 IJAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc4ccccc34)N2C(=O)CN1C1CCCC1 26771975 NSFYPVTUDLIEBT-LEAFIULHSA-N 449.554 4.949 0 1 IJAF biogenic CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@H]1Oc1ccc2cc(C(=O)O)ccc2c1 27865032 LBLHIKAEOFJMCT-DEOSSOPVSA-N 446.503 4.801 0 1 IJAF COc1ccc(N(C)C(=O)/C=C2\c3nc4ccccc4cc3C(=O)N2c2ccccc2)cc1 29058592 OBMGGOPVPIOPKV-JJIBRWJFSA-N 435.483 4.908 0 1 IJAF O=S(=O)(Nc1ccccc1-c1c(O)ccc2c1OCO2)c1cc(Cl)ccc1Cl 42890753 DFSPTCARFYVKKY-UHFFFAOYSA-N 438.288 4.896 0 1 IJAF COc1cccc([C@H](O)CNc2ccnc(Nc3cccc(-c4csc(C)n4)c3)n2)c1 45229100 ZIZIJGNXLBSXIY-OAQYLSRUSA-N 433.537 4.806 0 1 IJAF COc1ccc([C@@H]2[C@@H](c3ccsc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 71317669 PMSKGDDLNBAAJX-NHCUHLMSSA-N 425.506 4.654 0 1 IJAF CC[C@H](C)COc1cc(OCCCN2CCCC2)ccc1C(=O)Nc1cccc(O)c1 72182201 NVAJGSWVQHFLFF-IBGZPJMESA-N 426.557 4.934 0 1 IJAF COc1ccccc1N1CCN(C[C@H]2CCC(c3ccccc3)(c3ccccc3)O2)CC1 73279384 DKZVZJLNJPUMKG-RUZDIDTESA-N 428.576 4.940 0 1 IJAF O=C(O)C[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O 95602842 PLSLYOZGYCPTIL-TYPHKJRUSA-N 434.319 4.888 0 1 IJAF COc1ccc(OC)c([C@@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)Nc2cc(C)ccn2)c1 103872693 NSCSKXRXMUEFPR-QHCPKHFHSA-N 433.508 4.854 0 1 IJAF CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@]1(C)C[C@H]2[C@@H](C1)[C@@H]1[C@@H](C[C@H]2O)C1(C)C 104359836 UYWXWYBEHLAUEW-XMPCPHARSA-N 444.568 4.627 0 1 IJAF in-man C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(c2nnc(-c3ccccc3)o2)C1=O 148025308 SFQXVSRBIUJAJH-WXTAPIANSA-N 439.471 4.915 0 1 IJAF Cc1c2c(nn1C(C)C)C(=O)N(c1cc(Cl)c(=O)n(C)c1)[C@@H]2c1ccc(Cl)cc1 220201593 RJCJQUKBDBNIOB-LJQANCHMSA-N 431.323 4.528 0 1 IJAF CCN(C)C(=O)c1cnc(N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)nc1-c1ccc([N+](=O)[O-])cc1 299881062 NIAULWWYYYYKLV-NLCWTHGUSA-N 437.544 4.626 0 1 IJAF CCOc1n[nH]c(-c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c1Br 586979969 ZJLFXLDVTMDEDO-UHFFFAOYSA-N 425.592 4.666 0 1 IJAF CC[C@H]1CCc2c(sc3nc(-c4ccc(-c5nc6c(N)nccc6[nH]5)cc4)nc(O)c23)C1 587038141 LKZWDDMCCCSZNI-LBPRGKRZSA-N 442.548 5.099 0 1 IJAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2cc(F)c(F)c(F)c2[nH]1 587107565 LGJCIVSBVXIRJT-GFCCVEGCSA-N 449.376 4.525 0 1 IJAF N[C@@H](Cc1nc2cc(F)cc(Br)c2[nH]1)c1ccc(Br)cc1F 587143941 FVYPVXKYFOBVHQ-LBPRGKRZSA-N 431.078 4.609 0 1 IJAF CCOC(=O)c1c(C)[nH]c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C 587343710 DDWBPWCKDOTKGD-BWKNWUBXSA-N 437.467 4.927 0 1 IJAF O=C1C[C@](CCN2CCOCC2)(c2cc3ccccc3o2)Oc2c1ccc1c2CCCC1 587518778 PMUCTCCBVFWFQF-HHHXNRCGSA-N 431.532 4.895 0 1 IJAF CCCOc1ccc([C@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587594711 HSDAXHLFSXUBLU-OZXSUGGESA-N 448.471 4.903 0 1 IJAF CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1COC(C)=O 587598308 SZWBDSGADNXGBI-DHLKQENFSA-N 434.444 4.557 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccccc1)c1ccc(O)cc1O 587608616 LYIIPJPCINGJNK-JYFHCDHNSA-N 426.424 4.709 0 1 IJAF COC(=O)C[C@]1(c2ccc(Cl)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587696221 DOKHFSAZLMKBGF-JEOXALJRSA-N 426.713 4.583 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](Cc2ccccc2)(c2c[nH]c(C(=O)O)c2)N1 587789531 DQTVBJJUYJMSKG-MCMMXHMISA-N 443.316 4.635 0 1 IJAF COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(C(=O)O)oc12 587825531 ALVMFQRFZYZDGO-YYSFKGJASA-N 434.261 4.665 0 1 IJAF Cc1cc(C)nc(SC[C@]2(C3CC3)N[C@H](C)Cc3ccc(F)c(Br)c32)n1 587847504 UFBZGMJSABENQG-ZUOKHONESA-N 436.394 4.927 0 1 IJAF CC(C)Oc1ccc(OC(C)C)n1-c1nc(S)ncc1C(=O)Nc1cccc(F)c1 587945430 LNIIGJXNSSPEPF-UHFFFAOYSA-N 430.505 4.522 0 1 IJAF COc1ccc2c([C@H]3c4ccccc4C[C@H]4CN(c5ccccc5)CCN43)c(O)[nH]c2c1 962631130 DDAMMPABLXWAGW-RXFWQSSRSA-N 425.532 4.718 0 1 IJAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@](c2cccc(F)c2)(c2cccc(Cl)c2)N1 963220590 DWRGUIHRQXTNII-ZCYQVOJMSA-N 432.882 4.918 0 1 IJAF Cc1cc2c(cc1O)[C@](CCSc1ccc(F)cc1)(c1cccs1)N[C@H](C(=O)O)C2 963487965 FPIOLTMHHQVFBG-WMZHIEFXSA-N 443.565 4.926 0 1 IJAF Cc1ccc(N(C(=O)c2ccncc2)[C@H](C(=O)NC2CCCCC2)c2cccnc2)cc1 1857544698 OOLUAUBGCZALMU-DEOSSOPVSA-N 428.536 4.622 0 1 IJAF COc1ccc(-c2ccc(NS(=O)(=O)c3ccccn3)c3ncccc23)cc1Cl 1857611079 SZUQKHSPWPMWMA-UHFFFAOYSA-N 425.897 4.760 0 1 IJAF O=C(c1ccc2cc[nH]c2c1)N1CCC2(CC1)CC(=O)N(c1ccc(C(F)(F)F)cc1)C2 1857768618 CIQYOPUXLSOUKW-UHFFFAOYSA-N 441.453 4.846 0 1 IJAF C[C@@H]1O[C@H](OCCCCCCCCCCCCCCCC=CC(=O)O)[C@H](O)C[C@@H]1O 2356345605 VXOVWFJOWNESCS-YCSHWKNNSA-N 428.610 4.962 0 1 IJAF CC[C@H](C)C(=O)O[C@H]1[C@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C 2356483300 IOXHALXVPJBYBH-CUJSYCCXSA-N 430.497 4.552 0 1 IJAF O=C(c1cnccn1)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1 3955913 NBPPWWHRJXBDGQ-UHFFFAOYSA-N 426.564 4.584 0 1 IJAF O=C(NCCc1ccc(F)cc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccsc1 4207499 RHPMOBIHIDEUTE-TZIWHRDSSA-N 428.916 4.991 0 1 IJAF CN1C(=O)c2ccccc2[C@H](C(=O)NCc2ccc(F)cc2)[C@@H]1c1cn(C)c2ccccc12 4792806 FEPMOKFCEFEQIW-DQEYMECFSA-N 441.506 4.544 0 1 IJAF CC(C)c1c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(-c2ccc(F)cc2)c2cc(F)ccc2[n+]1[O-] 13861032 FUVIHYPTVRWEBX-TYFAACHXSA-N 439.458 4.622 0 1 IJAF Cc1ccc(S(=O)(=O)c2ccc([C@H](C)N3CCN(C4CCCCC4)CC3)cc2)cc1 26376240 AZBTYTBTYGPQFW-NRFANRHFSA-N 426.626 4.839 0 1 IJAF CCC(=O)N(c1ccccc1)C1CCN(C(=O)CCc2cccc(Br)c2)CC1 28703175 SQDQMRFDYRZVKK-UHFFFAOYSA-N 443.385 4.816 0 1 IJAF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 72183515 KUSICKZGOILCQK-MPQTZXDYSA-N 436.677 4.525 0 1 IJAF COc1cccc(CNc2nc(NCc3ccccc3)c3cc(OC)c(OC)cc3n2)c1 82126162 GKHVAJUDLXVWQL-UHFFFAOYSA-N 430.508 4.880 0 1 IJAF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1C1CCCCC1 82199164 SYNUTXCSNUKBNN-MYTIROQKSA-N 432.649 4.994 0 1 IJAF CC(C)[C@H](O)CC[C@H](C)[C@@H]1CC(=O)C2=C3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 86008021 ORFDVSJSIHWLNY-RLLSFMAMSA-N 432.645 4.653 0 1 IJAF biogenic O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCC(F)(F)C2)c1ccccc1Cl 95562665 NUORWOXMGSJBRH-UHFFFAOYSA-N 446.853 4.869 0 1 IJAF COc1ccc2cc([C@H](C)C(=O)N3CCC[C@@H]3C(=O)Oc3ccc(C)cc3OC)ccc2c1 103276655 ZXNKZXZGCWLQNO-FDDCHVKYSA-N 447.531 4.866 0 1 IJAF CCS(=O)(=O)c1ccc(-c2cc(-c3cnnc4c3ncn4C3CCC3)ccc2F)cc1 150125992 UVZBMQWKNASQMI-UHFFFAOYSA-N 436.512 4.818 0 1 IJAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCCN4CCCCC4)cc3)oc2c1 169166219 DRXUSQQSZNFHBK-GOSISDBHSA-N 446.551 4.610 0 1 IJAF Cc1nc2c(C(=O)NC3CCCC3)cc(NC(=O)c3ccccc3C(F)(F)F)cc2[nH]1 207729734 NLMKERLVCMSZEG-UHFFFAOYSA-N 430.430 4.815 0 1 IJAF CCOC(=O)c1sc2ccc(NCc3nc[nH]c3C)cc2c1NC(=O)c1ccccc1 299860573 GUHWLOVJPZWNLJ-UHFFFAOYSA-N 434.521 4.974 0 1 IJAF COc1cc(Br)c([C@H](N)c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)cc1OC 586974742 GUIOEUPEFZJCNU-AWEZNQCLSA-N 448.214 4.549 0 1 IJAF CCCn1cnc2cc(-c3nc4ccc(Br)nc4[nH]3)cc(Br)c21 587003485 KEGXRKOGZRKQDB-UHFFFAOYSA-N 435.123 4.910 0 1 IJAF Cc1c(Br)ccc2nc(C[C@H](N)c3ccc(Br)cc3F)[nH]c12 587142517 DCRXIPXMWQNNEH-ZDUSSCGKSA-N 427.115 4.778 0 1 IJAF Oc1c(Br)ccc2nc(/C=C\c3cccc(I)c3)[nH]c12 587183520 DEYYELVMTCJZPL-DAXSKMNVSA-N 441.066 4.806 0 1 IJAF Nc1ccc(C(=O)CCc2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)cc1 587251538 IFFGZCSWSRTAIY-UHFFFAOYSA-N 428.208 4.622 0 1 IJAF COc1ccccc1[C@]1(CNC(C)C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338291 PMMWWIVYDRBSQY-RSXGOPAZSA-N 435.495 4.792 0 1 IJAF CCc1ccc2c(c1)[C@@]1(C=C(C(=O)O)O2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587355592 DXQMHDGNGMZSMK-ZEQKJWHPSA-N 446.430 4.709 0 1 IJAF COCCc1nc(C)c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)s1 587373949 JRNOGEZJBDLNRB-REWPJTCUSA-N 427.497 4.759 0 1 IJAF COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(OC)c1OC(=O)OC(C)(C)C 587401413 XOTMCGWATZYVHZ-QGZVFWFLSA-N 429.469 4.615 0 1 IJAF COC(=O)[C@@H](Oc1ccc([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1)c1ccccc1 587438554 GMFDLNACMSGIRJ-NKPLSRDGSA-N 444.483 4.651 0 1 IJAF CCOC(=O)[C@H](Cc1cccc(C)c1)[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598402 UNFKIBIMNHHYIE-OSADXMDESA-N 446.499 4.843 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1nc(-c2ccc3c(c2)OCO3)cs1 587610642 GKFRNIKRKARJEW-OFNKIYASSA-N 445.452 4.947 0 1 IJAF O=C(c1ccc(Br)s1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587660896 JGSCELGHDOQZSD-UHFFFAOYSA-N 429.270 4.715 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(C(=O)c3ccc(F)cc3)cn2C)N1 587737352 XDGAMHIKMGUVTM-GTJPDFRWSA-N 445.307 4.920 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OC(=O)c3cccnc3)cc2)N1 587773047 HNQQLVABVZNFAT-LRTDBIEQSA-N 441.300 4.826 0 1 IJAF COC(C)(Cc1ccccc1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21)OC 587798244 YYQOPECVHHGPGM-FPTDNZKUSA-N 436.365 4.937 0 1 IJAF COc1cc(OC)c([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C(C)=O 587808857 QZIJWZBFCWYXMW-WSVYEEACSA-N 436.321 4.606 0 1 IJAF CCn1nc(C)c2c(C(=O)n3nc(-c4ccccc4C(F)(F)F)cc3OC)cc(C)nc21 587862581 CSDGOTRGQXHTLA-UHFFFAOYSA-N 443.429 4.647 0 1 IJAF Cc1scnc1C(=O)Nc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)c(Cl)c1 653696891 WOPOLALWYSRMNA-UHFFFAOYSA-N 432.288 4.811 0 1 IJAF Cc1ccc(C(=O)O)c(C)c1NC(=O)c1cc(-c2cccc(CO)c2)nc2ccccc12 653784875 VQFZRPKSVVNWLK-UHFFFAOYSA-N 426.472 4.961 0 1 IJAF CN1C(=O)C[C@@H]2CN[C@@H](CC3(NC(=O)OC(C)(C)C)CCCCCC3)c3cccc1c32 963031889 RSFMOTUEWUIGPU-MJGOQNOKSA-N 427.589 4.789 0 1 IJAF CC(C)(C)OC(=O)[C@@H]1[C@H]([C@@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)C1(C)C 963184722 TVRGROXFNHTXBJ-XUWVNRHRSA-N 447.881 4.613 0 1 IJAF Cc1ccn2nc(C)c(C(=O)NCc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3)c2c1 1772609606 VWBBXACYGMCNTO-UHFFFAOYSA-N 440.425 4.842 0 1 IJAF C=CC(=O)N[C@H]1CC[C@@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1 1857574059 WIZQOIKDZYTKIL-KDURUIRLSA-N 429.524 4.543 0 1 IJAF CC(=O)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@]4(C)[C@H]3CC[C@@]12C 2356425245 AXOFGPFIROPFFR-LWSJNGCYSA-N 432.557 4.559 0 1 IJAF COC(=O)CCC(=O)OC[C@@H]1CC[C@]2(C)C(C)=CCC[C@@H]2[C@@]1(C)CC[C@@H](C)C(=O)OC 2356582678 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CC1(C)[C@H](O)C=C[C@@]2(C)[C@H]1CC(=O)O[C@@]1(C)C3=CC(=O)O[C@H](c4ccoc4)[C@]3(C)CC[C@H]21 13783578 NCNXULVCMORARX-AYEQOTOOSA-N 440.536 4.505 0 1 IJAF COc1cc2c(cc1OC)[C@@H]1C[C@H](C[C@H]3CCCCN13)OC(=O)CCc1ccc(O)c-2c1 33830552 CUPVWBKZXUQNOL-FGSXEWAUSA-N 437.536 4.624 0 1 IJAF C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cccc(F)c1F)c1ccc(C(=O)O)cc1 35819127 VKIBSGBBHPHLTP-NSHDSACASA-N 432.810 4.995 0 1 IJAF COc1cc(Cc2cnc(N)nc2N)ccc1OCc1cccc(Oc2ccccc2)c1 45302374 ZADWHICMIVKREY-UHFFFAOYSA-N 428.492 4.612 0 1 IJAF O=C(c1ccc(-c2ccccn2)s1)N1N=C(c2cccnc2)C[C@@H]1c1cccc(O)c1 71333943 GHOQOHDGWGIYSZ-OAQYLSRUSA-N 426.501 4.902 0 1 IJAF CC(C)(C)OC(=O)N1CCC(CCCCCNc2ccc3c(c2)CCS3(=O)=O)CC1 84690792 BPNGXXPWVUKDRR-UHFFFAOYSA-N 436.618 4.636 0 1 IJAF CCOc1ccccc1C(=O)N[C@H]1CCN(CCOc2cccc(-c3ccccc3)c2)C1 95573158 NQDBGYUMMABVHZ-QHCPKHFHSA-N 430.548 4.635 0 1 IJAF COC(=O)c1cccc2c1NC(=O)[C@@]2(c1ccc(OC)cc1)c1cc(C(C)(C)C)ccc1O 96937517 FDKCNVRRTKFZQZ-HHHXNRCGSA-N 445.515 4.771 0 1 IJAF CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(Cl)nc3ccccc23)CC1 101433036 XISDCSOLCBODPO-IYBDPMFKSA-N 431.964 4.949 0 1 IJAF CN(C)C12CCN(C(=O)CN3CCCCC3)C([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2 138386742 OVIJHHIEHHSZNB-YVXWPXBXSA-N 445.651 4.735 0 1 IJAF C[C@@H](COc1cccc2ncccc12)NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl 147219976 SCKSPPPQUIFEJM-NSHDSACASA-N 445.755 4.941 0 1 IJAF C/C=C(\C)C(=O)N[C@H]1C=C2CC[C@H]3[C@@H]4CC=C([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@H]1O 169684369 SFKQLDFGZQMCLQ-JCZATYMXSA-N 440.672 4.857 0 1 IJAF O=C(O)CC(=O)C[P@@](=O)(O)/C=C/C1=C(c2ccc(F)cc2)c2ccccc2C12CC2 169728581 RDKXFJDUYHAGHD-FMIVXFBMSA-N 426.380 4.501 0 1 IJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nc1-c1cccc(F)c1F 203332812 GZSJTHGNRSJVRE-KRWDZBQOSA-N 446.837 4.635 0 1 IJAF COc1cc(CN(C)C)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204172285 LNUZUDUZJCMPHB-UHFFFAOYSA-N 442.567 4.649 0 1 IJAF CN(C)C(=S)SCC(CSC(=S)N(C)C)C(=O)c1csc2ccccc12 207739613 MPTYGZOKSJKORV-UHFFFAOYSA-N 442.722 4.860 0 1 IJAF C[C@H](CO)CCC(=O)[C@H](C)[C@@H]1C(=O)C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 256416885 GDKGOXUWEBGZBY-IVPMUTKUSA-N 430.629 4.719 0 1 IJAF endogenous,in-man O=C1NCN(c2ccccc2)C12CCN([C@@H]1CC3(CCCCC3)Oc3ccccc31)CC2 473125507 QIQGCTDPEKEYGX-HSZRJFAPSA-N 431.580 4.642 0 1 IJAF COC(=O)c1cc2nc(/C=C3\OC(=O)c4ccccc43)[nH]c2c(F)c1Nc1ccccc1 586908076 YPPSJLCVOROYOH-PDGQHHTCSA-N 429.407 4.901 0 1 IJAF Fc1c(Br)cc2nc(-c3cnn4cccc(Br)c34)[nH]c2c1F 587007178 WKKWRYLOZGRUDU-UHFFFAOYSA-N 428.034 4.681 0 1 IJAF COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(-c3ccc(Cl)c(Cl)n3)nc2c1 587083932 DECYFLBSVYFZFZ-UHFFFAOYSA-N 449.319 4.741 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1c(F)cc(Br)cc1Br)[C@@H](C2)C3=O 587424879 WXULRCGENZTFEH-DYZYQPBXSA-N 442.078 4.848 0 1 IJAF CCNC(=O)c1ccc(-c2ccc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2)cc1F 587427240 RGDYVHKIDBETQR-NLFFAJNJSA-N 431.463 4.740 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](c1ccc(C)cc1)(c1cc(/C=C/C(=O)O)n(C)c1)CC2=O 587469845 HAXMOHKBGFEQBO-KYGIIIMWSA-N 445.515 4.998 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](c1ccc(C(=O)O)cc1)(c1cccc(OC)c1)CC2=O 587477836 JPQXCPHCYJDHJB-SANMLTNESA-N 432.472 4.961 0 1 IJAF O=C(COc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1)Nc1ccccn1 587511559 LQMAELWZIBVUGE-QHCPKHFHSA-N 428.488 4.684 0 1 IJAF O=C(O)c1ccccc1-n1cccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573991 ACPIXINPOWNBFG-QPPBQGQZSA-N 427.412 4.584 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2nc3ccccn3c2Br)N1 587681148 KCPRMWQCHXFYJB-VFZGTOFNSA-N 439.126 4.622 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(CCN(C)C)c3ccccc23)N1 587759510 UGXPFMIDHXZTOC-PEBXRYMYSA-N 430.365 4.728 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)N(CC1CCC1)c1ccccc12 587770116 PDRRGCBWXNUCFK-MCMMXHMISA-N 429.333 4.513 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(C(=O)OC(C)(C)C)CC[C@H]2C)N1 587771216 WBJRIIGQAXQQLG-ZMOMAAQPSA-N 441.385 4.985 0 1 IJAF Cc1ccc([C@]2(c3ccsc3)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)cc1 962658450 COVOGGKITDZKKI-UIOOFZCWSA-N 428.557 4.995 0 1 IJAF 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CC(C)CS(=O)(=O)c1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587846022 CMTJHRQGGBWEBL-XCLFUZPHSA-N 440.378 4.642 0 1 IJAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2ccccc2Oc2cccnc2)N1 962709715 RFRSKEKCCUTHFI-AZUAARDMSA-N 432.373 4.720 0 1 IJAF C[C@@]1(c2cn(Cc3ccc(Cl)nc3)c3ccccc23)N[C@H](C(=O)O)Cc2cccc(F)c21 962904895 CHUWHHXLNSGDTI-CPJSRVTESA-N 449.913 4.740 0 1 IJAF O=C(C[C@@]1(c2ccco2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21)C(F)(F)F 962962726 WXOFWNZHUJREFE-LJQANCHMSA-N 447.375 4.715 0 1 IJAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](Cc2ccncc2)(c2ccccc2Cl)N1 962969386 QLPXITCQROTNDH-XMSQKQJNSA-N 449.284 4.752 0 1 IJAF CC(=O)N1CCCc2cc(OCCCN3CCN(c4cccc5sccc45)CC3)ccc21 1772582904 MMOJTMXHMRXIIU-UHFFFAOYSA-N 449.620 4.792 0 1 IJAF COc1ccc(NC(=S)N2CCC[C@@H](c3ccccc3-c3cnc(N(C)C)nc3)C2)cc1 1772656109 AUMIDWVRSLFREM-GOSISDBHSA-N 447.608 4.795 0 1 IJAF CC(=O)C[C@@H]1CC(=O)CCCC(C)=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@@H](CC(C)C)NC(=O)[C@]32C1=O 2356592659 FHPZVDQGQMHWTQ-ARWGFFJDSA-N 441.612 4.600 0 1 IJAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2ccccc2F)c1 4053808 QLDFQNOWQPOPFD-NOZRDPDXSA-N 432.495 4.675 0 1 IJAF CC(C)(CO)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cccc2ccccc12 4080146 HWTRSQCOENUCCD-GMAHTHKFSA-N 436.939 4.720 0 1 IJAF CC(C)(CO)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cccc2ccccc12 4208848 MKMMFPWFTLNTOG-JTHBVZDNSA-N 436.939 4.720 0 1 IJAF CC1=C(CC[C@H](C)CO)O[C@@H]2C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@@]3(C)[C@@H]12 5977607 YHGXHXTZNBXLKF-WNPXVNDRSA-N 430.629 4.877 0 1 IJAF COc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@]12CCC(=O)[C@H]3/C(=C(\C)c1ccccc1)C2 13524133 LDDLOXPGPQDUOX-SWKQAZCPSA-N 429.560 4.742 0 1 IJAF C/C=C(\C)C(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)[C@H]1O 13587854 VLFYYOVMWNJQBE-KFRXLHHWSA-N 442.688 4.937 0 1 IJAF CCN1c2ncc(COc3cccc(N(C)C)c3)cc2C(=O)N(C)c2ccc(Cl)nc21 26816043 MUECAZXZOWEFJG-UHFFFAOYSA-N 437.931 4.523 0 1 IJAF CCN(Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)Cc1ccccc1OC 26975491 RNUUBPZBFUJPOR-UHFFFAOYSA-N 442.581 4.515 0 1 IJAF Nc1nc(Sc2cccc(C(=O)O)c2)nc2c1cnn2-c1cc(Cl)cc(Cl)c1 27894824 VMKXGWAFTLIOAX-UHFFFAOYSA-N 432.292 4.554 0 1 IJAF CC(=O)Oc1c(Br)cc(Br)cc1C(=O)Nc1ccccc1F 28863410 KVCYWYACRJGOBA-UHFFFAOYSA-N 431.055 4.528 0 1 IJAF COc1cc(C(=O)O)ccc1Cn1ccc2ccc(NC(=O)Cc3ccc(C)cc3)cc21 29473888 HQQXDOUBLYGGPQ-UHFFFAOYSA-N 428.488 4.886 0 1 IJAF C[C@]12CC[C@H]3[C@H](CC[C@H]4NC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2C(=O)N1CCCc2ccccc21 36189285 RRUPVLIBPJJDSA-PKTRJVRISA-N 432.608 4.879 0 1 IJAF CCCCC[C@H](O)c1ccc(N2C(=O)CC[C@@H]2COCc2cccc(C(=O)O)c2)cc1 36486830 MVXIIKRUEDTRBN-PKTZIBPZSA-N 425.525 4.711 0 1 IJAF C[C@@H](NC(=O)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@@H]2C1)c1ccccc1 40892653 AWXDMVLACWGXHK-YKSBVNFPSA-N 441.531 4.537 0 1 IJAF O=S1(=O)C=C(c2nc(Cc3ccc(F)cc3)c3ccccc3c2O)Nc2ccccc21 40954741 WKVFCTAQABQTIV-UHFFFAOYSA-N 432.476 4.868 0 1 IJAF O=c1nc(-c2ccccc2)c(-c2ccccc2)nn1Cc1nnc(-c2ccc(Cl)cc2)o1 69058973 QUBLCFFIKVKFME-UHFFFAOYSA-N 441.878 4.724 0 1 IJAF CN1CCC[C@@H]1CCn1c(CCc2ccccc2)nc2c(NCc3ccccc3)ncnc21 82178584 ZWTWISNNOLRANZ-HSZRJFAPSA-N 440.595 4.708 0 1 IJAF COC[C@H](C)Oc1cc(/C=C/c2ccc(F)cc2F)cc(C(=O)Nc2ccn(C)n2)c1 95595341 FBMJSQROMCFBKR-RGDDUWESSA-N 427.451 4.535 0 1 IJAF O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(Cl)cc2Cl)nn1 103201248 IXTLQVKIQMSNRF-UHFFFAOYSA-N 439.205 4.816 0 1 IJAF CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc3c(c2)OCO3)C2=C(O)CC(C)(C)CC2=N1 103868627 RRKWTYVEEHMGAW-KSFYIVLOSA-N 439.508 4.582 0 1 IJAF COCCCNc1ncc(C(=O)N[C@@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)c(-c2cccc(C)c2)n1 105173269 HSTBYOQVFLIFEP-XODARUQUSA-N 436.600 4.701 0 1 IJAF Clc1ccc(Cl)c(CN2CCN(c3nc4ccccc4nc3NC3CC3)CC2)c1 144519513 SGPLPRYLDBSRPK-UHFFFAOYSA-N 428.367 4.833 0 1 IJAF Cn1c(=O)ccc2c(NC(=O)N[C@@H]3C[C@@](C)(CF)Oc4cc(Cl)ccc43)cccc21 144697056 KRTGCPXWYGNGDP-VGSWGCGISA-N 429.879 4.565 0 1 IJAF CC(C)=CCCc1ccc2c(=O)c3c(sc4c(=O)c5ccccc5c(=O)c43)c(=O)c2c1 147742921 OIICJQPBMXWNNI-UHFFFAOYSA-N 426.493 4.576 0 1 IJAF C[C@@H](Oc1cc(-c2ccc3[nH]c(C(F)(F)F)nc3c2)cc2ncccc12)[C@H]1CNC(=O)C1 147823587 QFWHGZUTPMRNHI-IUODEOHRSA-N 440.425 4.700 0 1 IJAF C=CC(=O)N[C@@H]1CCC[C@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1 217836523 WFULWSGYPNUKDK-MOPGFXCFSA-N 429.524 4.543 0 1 IJAF CN(C)[C@@]12CCN(CCN)[C@@H]([C@H](c3ccc(Cl)cc3)C1)[C@@H](c1ccc(Cl)cc1)C2 253761009 SFTYSIKUZZQXOM-SSRSHJHVSA-N 432.439 4.988 0 1 IJAF CC(C)(C)OC(=O)Nc1nc(Cc2nc3c(Br)cnc(Cl)c3[nH]2)cs1 587019686 UJSVGBHUPQTBAO-UHFFFAOYSA-N 444.742 4.768 0 1 IJAF COc1c(F)ccc(F)c1-c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587133419 WDUHTULSYNSIEJ-UHFFFAOYSA-N 449.866 4.971 0 1 IJAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 587230803 MSZUZHLHMBWDHF-SJORKVTESA-N 434.565 4.876 0 1 IJAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(C(C)(C)C)nc3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587239606 LXPOPSCSXXDAHQ-DOLBFCBYSA-N 428.577 4.810 0 1 IJAF COC(=O)CC[C@]1(c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330376 DYDHXKRLXXJBEE-ILBGXUMGSA-N 438.426 4.878 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1nc(Cl)ccc1Br 587537754 BDNVOURBTCSZDM-BEFAXECRSA-N 432.657 4.906 0 1 IJAF Cn1cc(C(=O)c2ccc(F)cc2)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587574033 YBEKWGVEHDWTLM-NVQXNPDNSA-N 443.430 4.804 0 1 IJAF CC(C)N1CCN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)CC1 587596629 SACLPJATARRPLR-IGKIAQTJSA-N 444.531 4.626 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn3cc(Br)ccc3n2)N1 587677921 AZESDLLXKXNTJG-VVVCHXIZSA-N 439.126 4.622 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](C2(F)CCN(C(=O)OC(C)(C)C)CC2)N1 587718340 IRLIMSUMSJBKGW-YVEFUNNKSA-N 445.348 4.903 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(-c3ccc(F)c(Cl)c3)nn2)N1 587719632 QEXBOUBCIQQNPC-DYBLOJMWSA-N 439.691 4.585 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(=O)NC2C3CC4CC(C3)CC2C4)N1 587744527 BZTQUZYVJUVJGY-QGIWEINMSA-N 449.408 4.669 0 1 IJAF Cc1cnc(NC(=O)C(C)(C)C)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587744641 SCJAVENWBGFZER-KPZWWZAWSA-N 434.353 4.900 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CNC(=O)OC(C)(C)C)(c2ccccc2)N1 587755873 PWBWAFHHWQGEAE-FPTDNZKUSA-N 449.364 4.891 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)N1 587772463 HQPQFGWQHBXCHB-WPKBUWHJSA-N 427.358 4.811 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cc(C)nc2c1c(C)nn2C 587866391 ZNUGBUMSIYIZTC-UHFFFAOYSA-N 443.429 4.555 0 1 IJAF CN1CCC[C@@H]1CCOC[C@@H]1[C@H]2CN(c3ncnc4scc(-c5ccccc5)c34)C[C@H]21 653758378 MGKOYHODGDXJEX-CGXNFDGLSA-N 434.609 4.541 0 1 IJAF C=CN1CCCC[C@H]([C@]2(c3cccnc3)c3ccsc3CCN2Cc2ccco2)C1=O 962705090 JTRNEHZJUDBIMU-DHLKQENFSA-N 433.577 4.810 0 1 IJAF CCOC(=O)C[C@]1(c2ccccc2Br)c2ccc(F)cc2C[C@H]2CCCN21 963094969 BTSKRWFUHGNHBZ-VGOFRKELSA-N 432.333 4.806 0 1 IJAF Cc1noc(CC[C@@H](C)[C@H]2CC[C@H]3[C@H]4[C@H](CC[C@@]32C)[C@@]2(C)CC[C@@H](O)C[C@H]2C[C@H]4O)n1 1857540277 MHGAOOBXAREGTE-YITAYXLBSA-N 430.633 4.937 0 1 IJAF C[C@@H](OC1CCC2(CC1)COC(C)(C)C2)c1nc(-c2ccc(C(=O)N(C)C)c(F)c2)no1 1857544433 HEDJRGYUALVMSH-HAQQTFLXSA-N 445.535 4.783 0 1 IJAF C[C@@H](C=C[C@H](C)C(C)(C)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356658254 MDEALKHTZSTUGC-IFBYPFJISA-N 448.688 4.691 0 1 IJAF O=C(CSc1nc(Cc2ccccc2)nc2ccccc12)Nc1ccc2c(c1)OCCO2 1342621 XXRWMPPSAVOZBW-UHFFFAOYSA-N 443.528 4.723 0 3 IJAF aggregator C[C@@]1(C(=O)NCc2ccccc2Br)CCN1Cc1ccc(-c2ccccc2)o1 61902482 ZNXOYYSPWPGTDP-QHCPKHFHSA-N 439.353 4.990 0 3 IJAF O=C(NCc1ccccc1)[C@H]1CCCN(C(=O)c2ccc(-n3ccc4ccccc43)s2)C1 9637429 PFVXXJDPZATCII-NRFANRHFSA-N 443.572 4.861 0 1 IJAF CCCCn1nc(CCC)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13760994 QVXFTFJRPUWBDF-UHFFFAOYSA-N 444.539 4.772 0 1 IJAF COc1ccc2c(C(=S)N(C)CC(=O)O)cc(-c3ccccc3)cc2c1Br 13823548 WUDXANNSHXQQSC-UHFFFAOYSA-N 444.350 4.970 0 1 IJAF C[C@]12CC[C@]3(C1)[C@@H](C[C@@H]2O)C[C@@H](OC(=O)c1ccccc1)[C@@H]1[C@]3(C)CCC[C@@]1(C)CO 25989472 GRHQTTJLYWYUIY-QTPKEMDUSA-N 426.597 4.978 0 1 IJAF COc1ccc(NC(=O)NC[C@H](c2ccccc2)N2CCN(C3CCCCC3)CC2)cc1 28522332 OMRQJXNDCQSFIT-RUZDIDTESA-N 436.600 4.508 0 1 IJAF O=C(Nc1ccc(Br)cc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cc1ccc(F)cc1 28522876 MOXCIMWEOUOHOV-WOJBJXKFSA-N 433.321 4.842 0 1 IJAF O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1)c1cc(F)ccc1F 29417112 YIGSTWBNRYHWAC-UHFFFAOYSA-N 444.441 4.622 0 1 IJAF C/C(=C\Cc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O)CCCC(C)(C)O 35879326 GBOIRLFKONLRRP-DUVHBICTSA-N 426.509 4.940 0 1 IJAF O=C(CCCc1cccs1)NCc1ccc(-c2nc(C(=O)N3CCCCC3)co2)cc1 38480413 PCSJPTWPRAKPTE-UHFFFAOYSA-N 437.565 4.668 0 1 IJAF COC(=O)[C@@H](C[C@]1(C)C[C@H]2CC[C@@H]1C[C@@H]2C(C)(C)CCNC(=O)CCC(C)C)C(=O)O 40776058 XFCUISZFGUBJPI-CIICBDETSA-N 437.621 4.662 0 1 IJAF CCN(CC)c1ccc(NC(=O)N2CCN(Cc3sc4ccccc4c3C)CC2)cn1 43062969 SBQZVPUVUKWJOW-UHFFFAOYSA-N 437.613 4.801 0 1 IJAF CSc1ccc(Cc2nn(CN3CCN(c4ccc(Cl)cc4)CC3)c(=S)o2)cc1 64454316 CBTCQVMFKDMJII-UHFFFAOYSA-N 447.029 4.951 0 1 IJAF CN(c1nc2cc(Cl)ccc2o1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1 72317224 RTCRXOFWAFWEMW-AWEZNQCLSA-N 427.863 4.653 0 1 IJAF COCCNC(=O)c1cnc(NCc2ccccc2)nc1-c1ccc(-c2ccccc2)cc1 82154413 LLPADPSWGDUMER-UHFFFAOYSA-N 438.531 4.799 0 1 IJAF Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCCC[C@@H]1c1nccn1C 95592142 MPFLJARLVCMCTE-OAHLLOKOSA-N 448.354 4.929 0 1 IJAF COc1ccccc1[C@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2cc(C)no2)cc1 169695855 YQAFMSIZNYISEV-RPWUZVMVSA-N 446.503 4.547 0 1 IJAF C[C@H](NC(=O)C1(C)CC1)c1ccc(O[C@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1 169709540 VZWKNZJJDJENGR-MBSDFSHPSA-N 435.568 4.505 0 1 IJAF Cc1cc(C)nc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)[C@@H]3C)c1 226012493 HBOLBGHPFJCVDU-CYBMUJFWSA-N 449.864 4.711 0 1 IJAF CC(C)(C)OC(=O)NCc1nc(-c2nc3ccc(F)c(Br)c3[nH]2)cs1 587014030 HFULUGVVHVVDMZ-UHFFFAOYSA-N 427.299 4.613 0 1 IJAF Brc1cnc(Br)c2[nH]c([C@@H]3SCCc4sccc43)nc12 587037141 SKMPVUZWERRYIM-LLVKDONJSA-N 431.178 4.923 0 1 IJAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc(F)c(F)cc2[nH]1 587141803 XEOLXYJQYABELO-KRWDZBQOSA-N 431.867 4.699 0 1 IJAF O=C1CC=C(c2nc3ccc(OCc4ccccc4)cc3[nH]2)NN1Cc1ccc(F)cc1 587162400 AMBBTTSOTNNDGZ-UHFFFAOYSA-N 428.467 4.559 0 1 IJAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 587203482 QTACZIKOVUXRGV-AWEZNQCLSA-N 441.793 4.677 0 1 IJAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587229427 AREXDAKCQLNIHV-RYUDHWBXSA-N 437.384 4.637 0 1 IJAF COc1ccc(-c2nc3c(C)cccn3c2[C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587436964 WNAYGOUVALDGCY-CLOONOSVSA-N 426.472 4.816 0 1 IJAF COCCn1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(OC)ccc21 587577502 NZRBIZADPHHVLX-BVAGGSTKSA-N 445.471 4.705 0 1 IJAF Cc1nn(C[C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)c1Br 587678628 KUQRJHBMQPNTAL-HUTHGQBESA-N 445.174 4.614 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)C(F)(F)F)(c2ccccc2)N1 587707833 XKEVSSCYDWXNDZ-BBATYDOGSA-N 430.239 4.888 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCN(C(=O)OCc3ccccc3)C2)N1 587772199 YFKXLWHDIQQAKA-NYHFZMIOSA-N 447.348 4.750 0 1 IJAF CCOC(=O)C(=C1SCS1)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587857213 PSIAIXCZSWAWNS-VVVCHXIZSA-N 432.380 4.550 0 1 IJAF CCOC(=O)c1cc(Br)c2[nH]c([C@H]3CCc4ccc(OC)cc4C3)nc2c1 587933927 AHNHDVAQZDPEGS-ZDUSSCGKSA-N 429.314 4.783 0 1 IJAF CSc1ccc(-c2ccc(C)n2-c2nn(-c3ncccn3)cc2Br)cc1 587938841 DCJOGAGYRUDVLC-UHFFFAOYSA-N 426.343 4.913 0 1 IJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c2c1 587959478 FGKRCJPGLVMOSU-HKUYNNGSSA-N 433.533 4.719 0 1 IJAF COc1ccc(OC)c([C@]2(CCC(=O)O)c3ccsc3CCN2Cc2ccco2)c1 962699781 AOFCISSKAYCUCM-QHCPKHFHSA-N 427.522 4.525 0 1 IJAF Cc1cc([C@@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c(C)n1CCCc1ccccc1 963223585 BKSBEECGDYNWGN-SVBPBHIXSA-N 439.559 4.974 0 1 IJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@H]2c1cnn(Cc2ccc(C(F)(F)F)cc2)c1 963612151 SANQOPGKANMORP-JLCFBVMHSA-N 431.458 4.591 0 1 IJAF C[C@@H](C(=O)NCCOc1ccc2oc(=O)ccc2c1)c1ccc(-c2ccccc2)c(F)c1 1772643375 RDCNYQNKGWIHTR-QGZVFWFLSA-N 431.463 4.898 0 1 IJAF CC(C)(O)CCC[C@]1(C)CCc2c(cc3c(c2O)C(=O)C[C@@H](c2ccc(O)cc2)O3)O1 1857632150 ZZVYEOTUERJRTL-UQBPGWFLSA-N 426.509 4.829 0 1 IJAF CC1=C[C@H](CNC(=O)CCCC(=O)O)[C@H](C(C)C)C[C@H]1Cc1nc2ccc(C)cc2[nH]1 2356286746 ONASJRWLKJIACJ-ZCNNSNEGSA-N 425.573 4.640 0 1 IJAF CC=C(C)C(=O)N[C@@H]1CC2=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)N(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1O 2356382291 VHUUFOJKTGMUTC-OEFBWLPZSA-N 442.688 4.937 0 1 IJAF C[C@H](CNC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)c1ccccc1 12317904 REFULGMCXJDTEN-OAQYLSRUSA-N 429.564 4.659 0 3 IJAF O=C1C[C@]2(CC[C@](O)(c3ccccc3)[C@@H](C(=O)c3ccccc3)C2)C(=O)c2ccccc2N1 1648839 UUFJIGUPTRGAKK-OFEZKSIWSA-N 439.511 4.769 0 1 IJAF O=C(NC[C@H]1Cc2cc(F)cc(-c3cnccn3)c2O1)c1cccc(-c2ccccc2F)c1 12028052 XCDRQFWAOQFUJO-HXUWFJFHSA-N 443.453 4.822 0 1 IJAF CC[C@](O)(c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F 14976847 JXXXEUFWXBYGGF-INIZCTEOSA-N 441.393 4.604 0 1 IJAF Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCCC[C@@H]2OC(=O)NC2=O)cc1 29325164 PPBMAXMVZPJXCV-QFIPXVFZSA-N 434.492 4.619 0 1 IJAF CN(C)[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)c1nnnn1C(C)(C)C 84733117 SZMJVGJCALVYFM-HNNXBMFYSA-N 446.399 4.665 0 1 IJAF CC(C)[C@@H](C)OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)nnn1C 95575698 GTLJBSMYSBXGGC-MRXNPFEDSA-N 448.523 4.858 0 1 IJAF Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1Nc1ncnc2ccc(N(C)C)nc12 96175729 CRMSRCHNSIYPET-UHFFFAOYSA-N 445.527 4.681 0 1 IJAF O=C(O)c1cnn(-c2nc(N3CCCC3)c3cc(Oc4ccc(Cl)cc4)ccc3n2)c1 103265057 YEHGRYMGRBBRMA-UHFFFAOYSA-N 435.871 4.560 0 1 IJAF COc1ccc(CCO[C@H]2CCCC[C@@H]2N2CC[C@@H](OCc3ccccc3)C2)cc1OC 114886513 SRABGMDKXZDXFJ-DSITVLBTSA-N 439.596 4.865 0 1 IJAF CO[C@]1([C@@H]2CSC(=O)N2)C[C@H]2C[C@@H](CC[C@H](C)/C=C/C=C\CC/C(C)=C\C(=O)O2)O1 169293411 OMIWHGSTKKBVOY-GIOWPOIRSA-N 435.586 4.514 0 1 IJAF Fc1ccc(-c2c(-c3cc(-c4nn[nH]n4)ccn3)ncn2CCc2ccccc2Cl)cc1 225935622 HQHTWKLZEQTHKQ-UHFFFAOYSA-N 445.889 4.827 0 1 IJAF COc1ccc(-c2nc3ccc(O)c4c3c(c2CCC(=O)O)-c2ccccc2C4=O)cc1F 586986462 MHKJLQCECNTCKU-UHFFFAOYSA-N 443.430 4.984 0 1 IJAF COc1cc(/C=C\c2nc3nc(Br)c[nH]c-3n2)cc(Cl)c1OCC(C)C 587047379 VVCWIKDXPXXZGK-PLNGDYQASA-N 437.725 4.934 0 1 IJAF C[C@@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1nc2c(O)nc(N)nc2[nH]1 587054499 LEYISYIDGRQQPF-SECBINFHSA-N 432.267 4.880 0 1 IJAF FC1(F)Oc2cc3nc(CCn4nc(C(F)(F)F)c(Cl)c4C4CC4)[nH]c3cc2O1 587117251 RACCQMDLXVEPBJ-UHFFFAOYSA-N 434.752 4.873 0 1 IJAF O=C(O)c1ccccc1NCCNc1ccccc1-c1nc2cc(C(F)(F)F)ncc2[nH]1 587231946 YBRIDHYXFVXBRF-UHFFFAOYSA-N 441.413 4.866 0 1 IJAF COC(=O)c1cc([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OCc1ccccc1 587442329 JWUNSZMQIRIUGE-ZBLYBZFDSA-N 444.483 4.724 0 1 IJAF CC(C)CCN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587592035 HDYOZPVKUNCQHN-BKMJKUGQSA-N 429.472 4.642 0 1 IJAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OC(=O)C(C)C 587595287 QXCWNTVTGGVHNJ-ZJSXRUAMSA-N 434.444 4.665 0 1 IJAF COCCOCCCc1ccccc1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587595966 MEKRHFIUEUESBY-SHQCIBLASA-N 448.515 4.865 0 1 IJAF Cc1ccc(C)c(-c2cc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)n[nH]2)c1 587660910 JSBFHMHTXSXGHC-UHFFFAOYSA-N 438.462 4.898 0 1 IJAF Cc1nc(O)c(Br)cc1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587684600 ZDJFZDAZZLHJKX-CQLKUDPESA-N 444.142 4.557 0 1 IJAF COc1ccc([C@]2(C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587708657 CVSGZZBCIBFROQ-YPMLDQLKSA-N 448.254 4.946 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCN(C(=O)c3ccccc3)CC2)N1 587772319 ZURIBXYCKBARNG-NYHFZMIOSA-N 431.349 4.644 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@H]1CC[C@@H]2CN(C(=O)OC(C)(C)C)C1 587773208 JWMUEIGFNNKUOL-HWXRSXNUSA-N 439.369 4.595 0 1 IJAF COc1ccc(OCC(=O)N2CCN(C(c3ccc(C)cc3)c3ccc(C)cc3)CC2)cc1 653918648 UPMCGCXCDJOOAK-UHFFFAOYSA-N 444.575 4.625 0 1 IJAF CN1C=C(Br)C2(NCCc3c(Cl)cc(Cl)cc32)C(Br)=C1 963114052 VWCNSGYUZKPGFP-UHFFFAOYSA-N 438.978 4.752 0 1 IJAF COc1ccc2c(c1OC)[C@]1(CCCc3oc(C)c(C)c31)N(C(=O)c1ccccc1N)CC2 963143775 UVHBDPUTRJVYAY-HHHXNRCGSA-N 446.547 4.774 0 1 IJAF Cc1cc(C)c(CNc2nc(-c3ccccc3F)nc3c2ncn3[C@H]2CCCCO2)c(O)n1 1857573542 UNYSUYMKSSPGIZ-LJQANCHMSA-N 448.502 4.661 0 1 IJAF O=C(N[C@@H](Cn1ccnc1)C(=O)c1ccccc1)c1ccc(-c2ccccc2)cc1Cl 1857591443 MYRMUINVLONZTA-QHCPKHFHSA-N 429.907 4.885 0 1 IJAF C[C@@H](Nc1cc(=NC2CCC(F)(F)CC2)nc(-c2cccc(Cl)n2)[nH]1)C(F)(F)F 1857770464 KKGDMBANXIMCDA-SNVBAGLBSA-N 435.828 4.966 0 1 IJAF CC(C)CC(=O)C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]21C 2356403308 FSUWWNAITTZUDN-QVXZVNOOSA-N 432.645 4.509 0 1 IJAF O=C1CC[C@@H]2C[C@@]3(C[C@@H]4CCN1[C@@H]42)Nc1cc(Cl)ccc1N=C3NC1CCCCC1 61958537 SZFLAQFQKNZMMT-CYLLCJIISA-N 426.992 4.878 0 3 IJAF CCC[C@@H](C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)c1ccccc1 26984473 IXSFPMUUKFLAKU-WEOWBIBPSA-N 428.569 4.645 0 1 IJAF Nc1nc(Nc2ccc(F)c(Br)c2)c2cc(CCc3ccccc3)[nH]c2n1 38428109 JIKRLFBUNSLPFP-UHFFFAOYSA-N 426.293 4.971 0 1 IJAF O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@H]2CC[C@@H](c3ccccc3)[C@H]1Cc1[nH]ncc12 102082576 ZVMAHZWUDYKAJT-DZFGPLHGSA-N 447.482 4.663 0 1 IJAF CCC1C[C@H]2C(=O)[C@H](C1)[C@H](c1cc(OC)ccc1OC)N[C@@H]2c1cc(OC)ccc1OC 102998217 LRCBRQMTKMCJDD-NTQWCFSLSA-N 439.552 4.728 0 1 IJAF c1nc(Nc2ccc3c(c2)OCO3)c2oc3cc(-c4ccc5c(c4)OCO5)cnc3c2n1 103244332 NBOUXBZDSSMIHY-UHFFFAOYSA-N 426.388 4.639 0 1 IJAF CCc1ccc(CCOc2ccc(C3=NO[C@@H](Cc4ccc(O)c(OC)c4)C3)cc2)nc1 103296678 PUAKBNMJHNOZSE-QHCPKHFHSA-N 432.520 4.715 0 1 IJAF C[C@@H]1C[C@@H](CNCC[C@@H]2CCCN2C)CN1c1ncnc2scc(-c3ccccc3)c12 146386613 FRXUNBFPQRPPPQ-DYXWJJEUSA-N 435.641 4.647 0 1 IJAF CCc1oc(=O)c(Cc2c(O)c3c(c(C(=O)[C@@H](C)CC)c2O)OC(C)(C)CC3)c(O)c1C 205791470 OXXXYYDLWCRGQG-LBPRGKRZSA-N 444.524 4.551 0 1 IJAF Cc1cc(C(F)(F)F)ccc1S(=O)(=O)c1ccc(NC(=O)/C=C/c2cccnc2)cc1 224949021 DAZRWKYQKRALNL-NYYWCZLTSA-N 446.450 4.894 0 1 IJAF CC(=O)c1c(C)cc2ccc(-c3ccc4c(c3O)[C@@H](O)[C@H](C(C)=O)C(C)=C4)c(O)c2c1O 238779681 NHTFVOKKQWBTNP-DFBJGRDBSA-N 432.472 4.790 0 1 IJAF O=C(Nc1cccc(Br)c1)c1ccc(OCCCN2CCCCC2)cc1O 261168248 SIRULSQLSLZNMH-UHFFFAOYSA-N 433.346 4.662 0 1 IJAF NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(-c3ccc(F)cc3)n2)CC1 299820841 ICCNTNSKSPYECP-KESTWPANSA-N 433.531 4.598 0 1 IJAF CC1(C)OC(=O)N([C@H]2CC[C@H](NC(=O)c3ccnc4cccnc34)CC2)[C@H]1c1ccccc1 299848097 HJUQWFCFPAEZGB-YDHSSHFGSA-N 444.535 4.643 0 1 IJAF CCc1cc(O)nc(SCc2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)n1 586967373 YWMVOSTVDRRGKB-UHFFFAOYSA-N 449.252 4.574 0 1 IJAF Cc1cc(C)c2[nH]c(C3(OCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC3)nc2c1 587092236 SYIRGNNHGJKHGO-UHFFFAOYSA-N 427.467 4.985 0 1 IJAF N[C@@H](Cc1nc2c(Cl)c(Br)cnc2[nH]1)c1ccc(Br)cc1F 587142695 LGBVMQTUZMXYJQ-JTQLQIEISA-N 448.521 4.518 0 1 IJAF CC(C)Oc1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@H]4C3(C)C)[nH]c2c1 587238831 GOQODNLLMLIGIJ-LSRZYVKLSA-N 429.561 4.905 0 1 IJAF COc1ccc(-n2cc([C@]3(C)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)cn2)cc1 587337502 BAVPDZYBEMZEPJ-AHWVRZQESA-N 444.462 5.000 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3cc(F)c(Cl)cc32)[C@H]1c1ccc(F)cc1 587339474 WAUFLQORPVOWOS-SIKLNZKXSA-N 427.790 4.530 0 1 IJAF C[C@]1(c2ccc(N3CCOCC3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587348443 WZWSERHTEVGVSP-AZGAKELHSA-N 433.479 4.642 0 1 IJAF CC(=O)OCc1csc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587379584 YWXPPFVEBRALSS-GMAHTHKFSA-N 426.465 4.930 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1cc(Br)c(OC)c(OC)c1O)CC2=O 587456284 MBLMNALJFXMCNG-INIZCTEOSA-N 437.286 4.537 0 1 IJAF CCOC(=O)C(=O)C[C@]1(c2ccc(Cl)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587498765 GMAIHAWPWRAPNZ-DEOSSOPVSA-N 426.896 4.602 0 1 IJAF COC(OC)c1oc2ccc(O)cc2c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587615685 GXURGSUYNZBIHP-OFNKIYASSA-N 448.427 4.838 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@]2(C)CCN(C(=O)OC(C)(C)C)C2)N1 587761367 PKAXXUGMJWNKJL-WYAVIUHXSA-N 427.358 4.811 0 1 IJAF O=C(Cc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1)OCc1ccccc1 587782350 SSAPRDBALPKUEM-UHFFFAOYSA-N 429.192 4.510 0 1 IJAF CCOC(=O)C(=C1SCS1)[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587854819 HEKLCWFCBDGWHB-HUTHGQBESA-N 432.380 4.550 0 1 IJAF Cc1c([C@]2(C(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)sc2ccccc12 587855796 WEFATBOPWRKDMQ-CFMSYZGJSA-N 434.330 4.974 0 1 IJAF Cc1cccc([C@]2(c3ccccc3CN3CCN(C)CC3)NCCc3cc(C)c(F)cc32)c1 962086817 AQAWMRVTCDGKIP-GDLZYMKVSA-N 443.610 4.628 0 1 IJAF Cc1ccc([C@]2(c3c(N)sc4c3CCC4)NC[C@@H]3CC(=O)N(C)c4cccc2c43)c(C)c1 963030223 QBXMBTVSZFEJGJ-SOKVYYICSA-N 443.616 4.781 0 1 IJAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@H](c2ccc(COc3ccc(Cl)cc3)o2)N1 963219049 CMESXWXTOFUYMC-JTHBVZDNSA-N 434.879 4.749 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(c1cc(C(F)(F)F)ccc1N)C(F)(F)F 963629347 BAUBXUQLQKHFKF-XTZNXHDOSA-N 434.380 4.645 0 1 IJAF CO[C@@H]1/C=C/[C@@](C)(O)[C@H](OC(=O)C=C(C)C)/C=C/[C@@](C)(CCC=C(C)C)C/C=C\1CO 1772648398 PNVHWKXLLKNYLX-FPQXHMBCSA-N 432.601 4.818 0 1 IJAF Cc1ccc(N(C(=O)c2c(C)noc2C)[C@H](C(=O)NC2CCCCC2)c2cccnc2)cc1 1857545174 NFBBHCSYYOHZQC-DEOSSOPVSA-N 446.551 4.832 0 1 IJAF Cc1nc(Nc2ccc(Cl)cc2)sc1C(=O)c1c[nH]c(=N)n1-c1ccc(F)cc1 1857654629 PIZWNHKSSVITKB-UHFFFAOYSA-N 427.892 4.817 0 1 IJAF CNCCN1CCC(c2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(Cl)c3c2)CC1 1911575597 OWQIJUNESWBFTP-UHFFFAOYSA-N 427.976 4.904 0 1 IJAF CCOc1cc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccccc2)ccc1OC 767591 UDBKYRDAXZNEBN-AOYPEHQESA-N 444.531 4.545 0 1 IJAF O=C(N[C@H]1CCCC[C@H]1O)c1c(-c2ccc(F)cc2)noc1-c1c(F)cccc1Cl 776821 DOYWWDVONFINCH-DLBZAZTESA-N 432.854 4.974 0 1 IJAF CCOc1cc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccccc2)ccc1OC 4053349 UDBKYRDAXZNEBN-AHWVRZQESA-N 444.531 4.545 0 1 IJAF O=C(c1ccc(F)cc1)C1CCN(CCc2cccc(I)c2)CC1 13473853 QJFCDRQWMDZIGI-UHFFFAOYSA-N 437.296 4.568 0 1 IJAF COc1cc(C(=O)C[C@H](OC)c2ccc3c(c2)OCO3)c(OC)c2c1OC(C)(C)C=C2 14677192 UETHJWQOQPORJI-IBGZPJMESA-N 426.465 4.577 0 1 IJAF biogenic CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(SC)c(C)c1 29129266 HASNZFFRDSPBMJ-UHFFFAOYSA-N 439.625 4.539 0 1 IJAF Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(C4CCN(CC5CC5)CC4)ccn23)n1 40428682 UWHHIPRAZDUCHP-UHFFFAOYSA-N 442.542 4.769 0 1 IJAF COc1c(/C=C(\C)c2ccc([N+](=O)[O-])cc2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C 59185583 WOCXMPVSZIXTTL-NTCAYCPXSA-N 437.496 4.908 0 1 IJAF O=C(CCCN1CCc2cc(OCc3ccccc3)ccc2[C@@H](O)C1)c1ccc(F)cc1 64548538 OZBIBLBGKRCAHD-MHZLTWQESA-N 433.523 4.959 0 1 IJAF Cc1ccc(CNc2ncnc3c2nc(-c2cccc(O)c2)n3CC[C@@H]2CCCN2C)cc1 82179123 KFKOCCKXCHRLRZ-NRFANRHFSA-N 442.567 4.604 0 1 IJAF C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O 96178576 BUIPWQYAVGFZFQ-CCLHPLFOSA-N 446.547 4.624 0 1 IJAF COc1ccc(CSc2nc(O)c(C)c(C(=O)c3ccc(Br)cc3)n2)cc1 96939923 VUQBEPWEOBMJDI-UHFFFAOYSA-N 445.338 4.785 0 1 IJAF Oc1cc(CSc2cccc(OC(F)(F)F)c2)nc2nc(Cc3ccccc3)nn12 103236973 POLWDDVECHPDFC-UHFFFAOYSA-N 432.427 4.612 0 1 IJAF Cc1ccc(-c2cc(C(=O)N[C@@H](C)c3cnccn3)cc(N3C(=O)OC[C@@H]3C(C)C)c2)cc1 113542992 PXQNUEJJIJCDAS-MHECFPHRSA-N 444.535 4.924 0 1 IJAF Cc1cc(C)c(-c2nc([C@@H]3CCOC3)[nH]c2C)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1 142786128 AIWHLRCKURLFND-OAQYLSRUSA-N 440.547 4.617 0 1 IJAF c1ccc([C@@H]2CCc3cc(Oc4ncc(CNCCn5cccn5)s4)ccc3O2)cc1 169710601 VGNGGKAQHXRKHD-QFIPXVFZSA-N 432.549 4.988 0 1 IJAF CN(c1nc2cc(F)ccc2o1)[C@H]1CCc2c(CC(=O)O)c3cc(Cl)ccc3n2C1 203541105 UVQNMSXKYZTFFY-AWEZNQCLSA-N 427.863 4.653 0 1 IJAF Oc1cccc([C@@H](O)c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)c1 586890401 IYXCUBHSMKHRSK-HXUWFJFHSA-N 425.282 4.692 0 1 IJAF COc1ccc2c(C)c(CCc3nc4cc(Br)c(C)nc4[nH]3)c(=O)oc2c1C 586918300 OHWAKRVXXRFVGG-UHFFFAOYSA-N 442.313 4.546 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C(=O)N(C)c1ccccc1)(c1c[nH]c3ccccc13)O2 587395360 BUAKRLZIMDOPDV-AREMUKBSSA-N 425.488 4.582 0 1 IJAF CCCc1c(O)ccc2c1O[C@](Cc1ccc(Cl)cc1)(c1c[nH]c(C(N)=O)c1)CC2=O 587460939 JKPSZKGFOWNKFD-DEOSSOPVSA-N 438.911 4.529 0 1 IJAF COc1cc(OC)c([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cl 587541026 CZKHNDBQXXQRPL-REWPJTCUSA-N 426.852 4.940 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]c3nccc(Br)c23)N1 587683761 OWYWTIPXJJGTEK-VPTHRUTESA-N 439.126 4.851 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2cnc3ccccn23)(C(F)(F)Cl)N1 587705327 MXNCLVILFOVDNN-BTDLBPIBSA-N 444.682 4.845 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccc(N)c(N)c2)N1 587744875 CXJDTVDHANDEPX-XMHCIUCPSA-N 426.333 4.579 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccn2[C@@H](C(=O)O)c2ccccc2)N1 587755430 PNFKOGJJNPJTMQ-HBUDHLSFSA-N 443.316 4.687 0 1 IJAF COc1ccc([C@@H](c2ccccc2)c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1 587934081 ATMRCLCKZGNOIC-OAQYLSRUSA-N 437.503 4.811 0 1 IJAF CCCc1ccc([C@@]2(C(=O)OCC)c3cccc(F)c3CCN2[C@@H]2CCSC2)cc1 962711024 PEXMPHFIURZYTM-NLFFAJNJSA-N 427.585 4.949 0 1 IJAF CC[C@H](c1ccc(OC)cc1OC)[C@@]1(CC)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963237789 USUZVYFVCSKSJH-ROSOWXQZSA-N 434.536 4.650 0 1 IJAF CCSc1ncc([C@H]2c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)cn1 963863292 SIBYSUQOSZCCRP-XLIONFOSSA-N 443.569 4.623 0 1 IJAF C[C@@H](c1cc(-c2ccc(Cl)c(F)c2)no1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1772640519 GSOXWTCEWMAVMX-LAJNKCICSA-N 448.832 4.695 0 1 IJAF COc1cc(N(CC2CC2)c2ccc3cccc4c3c2CC4)cnc1C(=O)[C@@H]1C[C@H]1C(=O)O 1772652154 VUVDRPVJLHQYMJ-NHCUHLMSSA-N 442.515 4.794 0 1 IJAF CC(=O)O[C@H]1C[C@]2(CC(=O)O[C@@H]2/C=C(\C)CCC=C(C)C)C(=O)C[C@@H]1Nc1ccccc1 1857575961 KBZSLDWYBZKSDT-QYKRWOBFSA-N 439.552 4.756 0 1 IJAF CCCC[C@H](CC)CN1C=N[C@@H]2C(=O)NC(Cc3ccc(OCc4ccccc4)cc3)=N[C@H]21 1857608861 TUERUXQAQDTRSA-XZZVZQAVSA-N 446.595 4.591 0 1 IJAF CO[C@@H]1CC(=O)[C@@H]2[C@H]3[C@H]4CC[C@]56CC[C@H](Cc7ccccc7O)[C@H]5C=CC[C@@](C4)([C@]12O)[C@@]36C 2356314137 JUEWPUQGNLHJDO-XNPJYTENSA-N 448.603 4.679 0 1 IJAF Cc1ccc(OCCn2c(CCNC(=O)c3ccc(F)cc3F)nc3ccccc32)cc1 198407589 HABVPEYLBPXOJY-UHFFFAOYSA-N 435.474 4.674 0 3 IJAF COc1ccc(CN2CCN([C@H](c3ccc(C)cc3)[C@@H](O)c3ccc(C)cc3)CC2)cc1 39239005 UJVHPRXCUOXYQR-IZLXSDGUSA-N 430.592 4.905 0 1 IJAF CN1C(=O)[C@@H](Cc2ccc(-c3cccc(Cl)c3)cc2)NC(=O)c2cc(Cl)ccc21 40556737 QIEFANBLSUNGBO-HXUWFJFHSA-N 425.315 4.978 0 1 IJAF CN(Cc1cccc(F)c1)C1CCN(c2cc(NC(=O)c3cccc(F)c3)ccn2)CC1 45201489 CJKRXRGCBDILIZ-UHFFFAOYSA-N 436.506 4.713 0 1 IJAF O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1)Nc1cccc(OC(F)(F)F)c1 45506164 YGLRBKJUBLFROV-UHFFFAOYSA-N 445.357 4.586 0 1 IJAF CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 82080871 VQPKKCUWPFPQDE-IBGZPJMESA-N 441.984 4.721 0 1 IJAF CC(C)[C@@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)NCCC1=CCCCC1 82082211 LKIKHQLQYSOXSI-HXUWFJFHSA-N 426.586 4.648 0 1 IJAF O=C(CCN1CCC(c2ccccc2)CC1)NCc1nc2cc(Cl)c(Cl)cc2[nH]1 82152106 CRHDMHQLIAAIKM-UHFFFAOYSA-N 431.367 4.756 0 1 IJAF CN1CCC[C@@H]1CCn1c(C2CC2)nc2c(NCc3cccc(C(F)(F)F)c3)ncnc21 82179048 BLERQJZSPUGYSG-GOSISDBHSA-N 444.505 4.819 0 1 IJAF COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3C(=O)c3cccc(F)c3)n2)cc1 84689736 RHADGVIDFAHDIJ-HXUWFJFHSA-N 439.512 4.591 0 1 IJAF O=C(c1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1 95874113 NEWPXDOYLDDAMC-PFBJBMPXSA-N 444.550 4.558 0 1 IJAF CNCCc1ccc(-c2c(O)cc(Br)c3[nH]c(=O)c4sccc4c23)cc1F 149238854 FEJNENOPRDTEIM-UHFFFAOYSA-N 447.329 4.779 0 1 IJAF C[C@@H]([C@H]1CCCCCN1C)[C@@]1(O)C[C@@H](O)[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 255192241 ADJSALUATZOABZ-MBQLPQNLSA-N 445.688 4.523 0 1 IJAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 299875310 CSWGCPXMFUPPDF-LIKKORRVSA-N 438.612 4.566 0 1 IJAF O=C(O)CSc1ncccc1-c1nc2c(C(F)(F)F)c(Br)ccc2[nH]1 586966959 NSJYNXIGMBGFHH-UHFFFAOYSA-N 432.221 4.583 0 1 IJAF COC(=O)CCc1c(-c2ccc(OC)cc2)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586991935 LFVLANWRNHZOEW-UHFFFAOYSA-N 439.467 4.933 0 1 IJAF C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4ccc(C(=O)c5ccccc5)cc4[nH]3)cc2N1 587123183 HBNJZLAGKRPWQH-KPZWWZAWSA-N 425.414 4.965 0 1 IJAF Cc1cnc(Cl)c2[nH]c(CCc3nnc(-c4cc(F)ccc4Br)o3)nc12 587156912 BMEWSZBKSHIDBN-UHFFFAOYSA-N 436.672 4.657 0 1 IJAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3c(Cl)ccnc3[nH]2)c1C 587165826 LJWZGIPJPFNMEX-UHFFFAOYSA-N 426.879 4.947 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3cc(F)cc(Cl)c32)[C@@H]1c1ccc(F)cc1 587333510 KOGFXFLMYNWVAI-XMSQKQJNSA-N 427.790 4.530 0 1 IJAF CCCN1C(=O)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(Br)ccc21 587495368 CQZFXHZSYRSOPZ-HSZRJFAPSA-N 440.337 4.945 0 1 IJAF O=C1C[C@H](c2ccc3c(c2)CCN(C(=O)C(F)(F)F)C3)Oc2c1ccc1c2CCCC1 587497741 GHUOAPBNNKFYOG-OAQYLSRUSA-N 429.438 4.719 0 1 IJAF CCOc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1O[C@H](C)C(=O)N(C)C 587503029 HABSLPXWSRSUMU-WAIKUNEKSA-N 437.536 4.526 0 1 IJAF O=C1C[C@](c2ccccc2)(c2ccc(N3C(=O)C=CC3=O)cc2)Oc2c1ccc1c2CCCC1 587518030 YYCDBRKVFDXXCV-LJAQVGFWSA-N 449.506 4.904 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCOc1ccc(Br)cc12 587538872 CCENUNIIURDKHQ-UGKGYDQZSA-N 439.261 4.794 0 1 IJAF COC(=O)[C@@]1(c2c[nH]c3ccc(Cl)cc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587553784 WARXYNGXWLNBPX-RDPSFJRHSA-N 449.846 4.557 0 1 IJAF O=C(O)CCC1=COc2cc(F)ccc2[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587567710 BGIHASDWIUXWFU-WIOPSUGQSA-N 448.402 4.530 0 1 IJAF CCOC(=O)Cn1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587578443 QQJFAGQISGBWQT-JYFHCDHNSA-N 443.455 4.613 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ncc(-c2ccco2)[nH]1)c1ccco1 587589383 OEMMUUHDVPKKCY-SQJMNOBHSA-N 440.411 4.874 0 1 IJAF Cc1cc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c2ccccc2n1 587657098 UUASRDJBVQECMS-UHFFFAOYSA-N 427.410 4.887 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2ccccn2)(C(F)(F)F)N1 587708139 ZJJZMGXDAIYGHA-BTDLBPIBSA-N 431.227 4.548 0 1 IJAF CC(C)CS(=O)(=O)c1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587847125 FZULQWQCCVWGBP-XCLFUZPHSA-N 440.378 4.642 0 1 IJAF COc1cccc(Cc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)c1 587931411 OSZGEIPDEFUYSD-UHFFFAOYSA-N 427.913 4.617 0 1 IJAF O=c1c(-n2cccn2)nc(Cl)c(-c2c(F)cc(F)cc2F)n1-c1ccc(Cl)cc1 653796382 FOEUFFCPMMIWEX-UHFFFAOYSA-N 437.208 4.809 0 1 IJAF COc1ccc2c(c1)[C@](C)(CN1C(=O)c3ccccc3N/C1=C/Cl)N(C(C)C)CC2 962094619 WOSXQPKXRPPAJN-YMSBRDKKSA-N 425.960 4.783 0 1 IJAF c1ccc(N2CCN3[C@H](Cc4ccccc4[C@]3(CC3OCCO3)C3CCCCC3)C2)cc1 962639650 LOHKUWUUASSKJV-NAKRPHOHSA-N 432.608 4.972 0 1 IJAF COCCOc1ccc([C@@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)cc1OC 962650726 ZLIHNISTXMLUDC-RBJSKKJNSA-N 444.575 4.557 0 1 IJAF CC(C)Oc1ccc([C@]2(c3ccc(Cl)nc3)NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1 963038777 ZWTIYFWBUUOIHL-WGDIFIGCSA-N 447.966 4.867 0 1 IJAF O=C(O)c1cccc2c1CCN[C@@]2(c1cccc(CN2CCCC2)c1)c1ccc(F)c(F)c1 963136200 ZDJPKKUHPWFZEE-MHZLTWQESA-N 448.513 4.696 0 1 IJAF C[C@H](CN(C)C)NC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772587020 FEDOSMMIXMTMAK-QIXNEVBVSA-N 440.551 4.552 0 1 IJAF O=C(Nc1cccc(CN2CCC(C(=O)NCc3ccccc3)CC2)c1)c1cccs1 1772623458 ZGHHADCMNQPPBQ-UHFFFAOYSA-N 433.577 4.529 0 1 IJAF Cc1nc(Nc2ccc(OCCCCO[N+](=O)[O-])cc2)c2c(C)nn(-c3ccccc3)c2n1 1772625071 QUESDACTTPDUAM-UHFFFAOYSA-N 448.483 4.543 0 1 IJAF CC(=O)CCCC(C)(C)C(=O)CCC(C)=CCCC1=CC[C@H]([C@H]2COC(=O)C2)OC1=O 2356798387 PGCKHMNIEXLOCG-NHCUHLMSSA-N 432.557 4.653 0 1 IJAF COc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N(C)C)cn1 13646688 MOJSVBXNKNPZGA-UHFFFAOYSA-N 435.524 4.546 0 1 IJAF CCCCCCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1 13746847 JKKZRMVMFBQIAF-NKKJXINNSA-N 425.525 4.846 0 1 IJAF CCCCCc1ccc(C(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1 26293459 QUXRVQIJSVAHFA-SANMLTNESA-N 439.559 4.989 0 1 IJAF Cc1ccc(CN2C(=O)CN(C(=O)c3ccc(C)cc3)C[C@H]2CCc2ccccc2)cc1 43013128 YVKRAPANJWZGFO-AREMUKBSSA-N 426.560 4.789 0 1 IJAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](C)C(=O)OCCC2CCCCC2)cs1 82070930 JWFVPPLHQHNLMY-INIZCTEOSA-N 430.570 4.841 0 1 IJAF O=C(Nc1ccc(Cl)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2CC1CCCC1 95893445 IRHQHVPJGSHBFU-RJGXRXQPSA-N 425.960 4.711 0 1 IJAF CCCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 168418979 KHAQGDNHBDXCFA-IYWMVGAKSA-N 445.401 4.913 0 1 IJAF COc1nc(F)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(cc2C)CCC3(C)C)o1 169310201 ZPYIKASOCBNKOR-UHFFFAOYSA-N 441.459 4.803 0 1 IJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(CCc3cccc(O)c3)[nH]c2c1 586896231 MJWSQTUTXQDDKA-UHFFFAOYSA-N 427.913 4.508 0 1 IJAF Clc1ncc(Br)c2nc(CCNc3ccc(Br)cc3)[nH]c12 586995798 PHNOVPBWVFVKEI-UHFFFAOYSA-N 430.531 4.791 0 1 IJAF CN(C)C(=O)c1ccc2nc(Cc3csc(-c4ccc(Br)s4)n3)[nH]c2c1 587017474 MPMLVLSZZFGQAL-UHFFFAOYSA-N 447.383 4.803 0 1 IJAF O=C(N[C@@H]1CC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1)OCc1ccccc1 587337086 OJJCFOZGMQHCRL-PLXFJCCSSA-N 447.462 4.718 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1c(Br)cccc1N1CCOCC1)CC2=O 587455807 GIFROCUWDJAJBY-FQEVSTJZSA-N 446.341 4.650 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(Cl)ccnc1Br 587548060 RSYFREGXNPLVLM-MAUKXSAKSA-N 432.657 4.906 0 1 IJAF COc1cccc(Br)c1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587680649 USGODMDKDKTNKZ-VVVCHXIZSA-N 429.127 4.983 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2cc(C=O)n(C)c2)(c2ccccc2F)N1 587726953 MTDKBAGFMBQWKY-MCMMXHMISA-N 445.307 4.704 0 1 IJAF CCOC(=O)Nc1snc(C)c1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587854023 BAXOBKCAMWRGER-LZVRBXCZSA-N 442.354 4.719 0 1 IJAF COC(=O)c1cc2nc([C@@]34C[C@H]5C[C@@H](C3)C(=O)[C@H](C5)C4)[nH]c2c(F)c1Nc1ccccc1 587970165 ZYLUJHFGHHKHFI-UAKMXXTOSA-N 433.483 4.879 0 1 IJAF Cc1cc2c(cc1F)[C@@H]([C@H]1NN(c3ccc(C(F)(F)F)cc3)C(=O)N1C(C)C)NCC2 962150261 YTLNFSXENTZTIP-PMACEKPBSA-N 436.453 4.521 0 1 IJAF C[C@]1(c2sc(-c3ccccc3)cc2N)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962645147 UWDMAKCMBKTMHD-VFNWGFHPSA-N 448.466 4.758 0 1 IJAF Cc1ccc([C@@]2(c3ccc(O)cc3)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962656362 AJQGBJOBTMCUGZ-VSGBNLITSA-N 438.527 4.639 0 1 IJAF Cc1ccc(CC[C@]2(c3cc(F)cc(F)c3)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962915155 ATMXRKVHERKKEX-WIOPSUGQSA-N 425.450 4.888 0 1 IJAF CN1C(=O)C[C@@H]2CN[C@@](c3ccccc3CN3CCC3)(C3CCCCC3)c3cccc1c32 963033755 UNXVNRKXTKJMNR-LYZGTLIUSA-N 429.608 4.770 0 1 IJAF COC(=O)c1ccsc1[C@@H]1c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963903534 AAJNFZJLSKBLIX-BEFAXECRSA-N 445.537 4.569 0 1 IJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2c1ccc2ncn(C)c2c1 963905099 VWPMXZRXAREVBR-WZONZLPQSA-N 435.524 4.608 0 1 IJAF Oc1cc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)ccn1 1857583152 MWEPLAWULCFLFM-UHFFFAOYSA-N 448.527 4.717 0 1 IJAF COc1cscc1C(=O)N=c1[nH]n(Cc2ccc(C(F)(F)F)cc2)c2ccccc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c1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N([C@@H](C)CN(C)C)C(=O)[C@@H]2C)cc1 13450800 KLLFPPGWPOQJKZ-FRQCXROJSA-N 434.502 4.973 0 1 IJAF O=C(NCCCCc1ccccc1)c1ccccc1CN[C@@H]1CCc2ccc(O)cc2C1 13589131 LZCUEMVYFFOXIZ-RUZDIDTESA-N 428.576 4.792 0 1 IJAF O=C(NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1)[C@H](O)c1ccccc1 14956727 CLJMWSXVFXJNQS-AREMUKBSSA-N 449.510 4.952 0 1 IJAF Cc1ccc(CN2CC(=O)N3[C@H](Cc4c([nH]c5ccccc45)[C@H]3c3cccc(C)c3)C2=O)cc1 15953908 YBYVPVNHTMOOIJ-LEAFIULHSA-N 449.554 4.670 0 1 IJAF biogenic COc1cc([C@@H]2c3[nH]c4ccc5ccccc5c4c3C[C@H]3COC(=O)N32)cc(OC)c1O 26012767 KECGMHPGLTYUAC-NPMXOYFQSA-N 430.460 4.510 0 1 IJAF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCC(C)C)[C@@H]1C1=CC=CN(C(=O)OC(C)(C)C)C1 27721487 ZJPAAGJGGUBIFL-QOJBNDRUSA-N 446.544 4.657 0 1 IJAF Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCc3cn(C)nc3-c3sccc32)cc1 27761579 RJPWHQJJVUOTQT-UHFFFAOYSA-N 442.544 4.912 0 1 IJAF C[C@@](CO)(CCCCS(=O)CCCC[C@@](C)(CO)c1ccccc1)c1ccccc1 28567097 OUDQFSIFGNXYLD-UIOOFZCWSA-N 430.654 4.976 0 1 IJAF CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@@H]1CCc2ccc(OC)cc2C1 28766625 SSNDRFPGPSSIER-JOCHJYFZSA-N 441.568 4.529 0 1 IJAF COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc(O)c(OC)c2)cc1 53299040 XTEDWJUZEPGEIV-ODLFYWEKSA-N 431.448 4.546 0 1 IJAF Cc1ccc(CNc2ncnc3c2nc(-c2cccs2)n3CC[C@@H]2CCCN2C)cc1 82179281 FDEMMQWAXMATOK-IBGZPJMESA-N 432.597 4.960 0 1 IJAF Nc1nccn2c1c(-c1ccc(Oc3ccccc3)cc1)nc2[C@H]1CC[C@H](C(N)=O)CC1 100618971 WPNCSBVQBCQRAA-HDICACEKSA-N 427.508 4.530 0 1 IJAF CNS(=O)(=O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1C 115231181 RNOUAFRPCQEDOB-UHFFFAOYSA-N 432.464 4.838 0 1 IJAF COc1ccc(C[C@H]2C[N+]3=C(NC[C@H]3C3CCCCC3)N2CC[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1 141592332 UAHVQADOWQFABV-DVUKRQRLSA-O 436.664 4.669 0 1 IJAF Cn1c(=O)ccc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4cc(C(F)(F)F)ccc43)cccc21 143669255 SCQNTYDKQBUBAJ-QGZVFWFLSA-N 445.441 4.981 0 1 IJAF Cc1cc(-c2cnn(CCCCC(=O)O)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144907716 OXPLUFAEHAJNRG-JOCHJYFZSA-N 430.426 4.892 0 1 IJAF CC(C)COc1ccc(CN(Cc2ccc(F)cc2)C(=O)NC2CCN(C)CC2)cc1 147799836 HFGQARYWDFGBNE-UHFFFAOYSA-N 427.564 4.667 0 1 IJAF COCCN1CCC(c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC[C@@H]4N=O)[nH]2)CC1 169686166 LKKMVUNOHJNJPK-QFIPXVFZSA-N 431.540 4.718 0 1 IJAF C[C@]12C[C@@H]3C[C@H](C1)C[C@@](CC(=O)NCCCN1CCN(c4cccc(Cl)c4)CC1)(C3)C2 299810693 WHJVVWXYKYCIHL-JPRHTOOBSA-N 444.063 4.965 0 1 IJAF Cc1ccc(N2C(=O)[C@@H](NC(=S)Nc3ccc(F)cc3)[C@H]2/C=C/c2ccccc2)cc1 299835914 ZRMJPAMYJWLLFJ-QYTNLMBKSA-N 431.536 4.918 0 1 IJAF COC(=O)c1cc2[nH]c([C@@H](C)n3nc(C(F)F)c(Cl)c3C(F)F)nc2cc1OC 587130214 PEKVFKPEQXBDGJ-ZCFIWIBFSA-N 434.777 4.693 0 1 IJAF COc1cc(-c2nc3cc(Br)ncc3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1 587144126 QPELDLPOAOTMEJ-UHFFFAOYSA-N 442.244 4.900 0 1 IJAF C[C@@]1(c2ccc(Br)nc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587325807 ZIGQLFYHMUELOF-CTNGQTDRSA-N 428.257 4.963 0 1 IJAF COc1cc2c3c(c1)O[C@](C)(c1scc(Br)c1Br)[C@@H](C2)C3=O 587452984 QLJPLDFRFHWIKK-FVMDXXJSSA-N 444.144 4.945 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1ccccc1N1CCC(C(=O)OCC)CC1)CC2=O 587476058 SSOJDJRJRXEDJL-XMMPIXPASA-N 437.536 4.831 0 1 IJAF CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581138 GIFRFIBNOVQIIV-YDIMBITNSA-N 425.481 4.512 0 1 IJAF CCOc1ccc(-c2nn(-c3ncnc4ccsc34)c(=O)c3ccccc23)cc1OCC 587669565 FDLBPPFVVPNBPA-UHFFFAOYSA-N 444.516 4.855 0 1 IJAF Cc1nc([C@]2(C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccn12 587709269 JVSNQHMCEAMJDG-MLCYQJTMSA-N 442.254 4.884 0 1 IJAF CCC[C@@]1(c2cc3c(cc2N)OCCO3)N[C@@H](C)Cc2cc(Br)c(F)cc21 587745980 KVMGCKIIUZWUGG-LAJNKCICSA-N 435.337 4.520 0 1 IJAF CCC[C@@]1(c2cc3c(cc2N)OCCO3)N[C@@H](C)Cc2ccc(F)c(Br)c21 587747407 QDEMOZHFBNAFCN-QKVFXAPYSA-N 435.337 4.520 0 1 IJAF Cc1nn2c3ccccc3n(C)c2c1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587798379 VGFZZCYUWYFDEP-YTEVENLXSA-N 441.348 4.834 0 1 IJAF COc1cccc([C@@H](C)Cc2nc3c(Br)cnc(Br)c3[nH]2)c1 587932013 RFZCAEDDZLVKDI-VIFPVBQESA-N 425.124 4.838 0 1 IJAF COc1ccc([C@H]2[C@@H](C(=O)N3CCCC3)c3ccccc3C(=O)N2C2CCCCC2)cc1 618004789 HHRHSSQIRJTIIO-DQEYMECFSA-N 432.564 4.931 0 1 IJAF O=C([C@@H]1Cc2ccccc2[C@@](C[C@H]2CC[C@H](C(=O)O)CC2)(c2ccccc2)N1)C(F)(F)F 962732173 XPFVISPPJBEQLX-CXPUYTBASA-N 445.481 4.857 0 1 IJAF CCOC(=O)CCCCC[C@]1(C(C)(C)C)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963234369 QKRXDJHBLMPJLV-OFVILXPXSA-N 426.557 4.589 0 1 IJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(c1ccc(OC(C)=O)cc1)c1ccccc1F 963643192 ZMDKLWOHTKALTF-AKJBCIBTSA-N 435.495 4.594 0 1 IJAF CC[C@H](C)C(=O)O[C@@H]1C=C(C(=O)O)[C@]2(C)CC[C@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@@H]2C1 2356570444 IZQKVMZQVWVMJA-BQMPVGQGSA-N 432.557 4.681 0 1 IJAF CO[C@@H]1C[C@H](C)[C@@H]2[C@@H](C[C@@]3(C)[C@@H]4[C@H](O)C[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@]46CC[C@]23C)O1 2356736025 RNNKNCIBOJGMFI-FOZJLBRESA-N 432.645 4.765 0 1 IJAF CN(C(=O)c1ccc(NC(=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1)C1CCCCC1 59851869 RUEPODSTNJWNEE-IBGZPJMESA-N 443.588 4.677 0 3 IJAF CCCCCCC1=NO[C@@H](c2c(F)cccc2Cl)[C@H]1C(=O)NCCN(CC)CC 4310609 PUHYGPHTMRXDAL-SFTDATJTSA-N 425.976 4.951 0 1 IJAF Cc1cc(C)c(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1 13801676 NOKYQBAYRCEAFO-UHFFFAOYSA-N 438.958 4.849 0 1 IJAF CC(C)c1cc(C(C)(C)C)cc(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O 13824733 VESATANJIWURSD-UXHICEINSA-N 432.532 4.879 0 1 IJAF COC(=O)[C@H]1CCCN(Cc2n[nH]c3cccc(OCc4ccc(C(C)(C)C)cc4)c23)C1 26724236 NESVCOHSALEVGL-IBGZPJMESA-N 435.568 4.824 0 1 IJAF N[C@@H](NC1C=CC=C1)c1ccc(-c2ccc(-c3ccc([C@@H](N)NC4C=CC=C4)cc3)o2)cc1 35264325 IKWANHYVTLMFON-NSOVKSMOSA-N 436.559 4.697 0 1 IJAF in-vitro CCO[C@@H](Cc1ccc(OCCCN2CC=C(c3ccc(Cl)cc3)CC2)cc1)C(=O)O 45498800 HLXCLAAZYBEHKD-DEOSSOPVSA-N 443.971 4.930 0 1 IJAF CC(C)[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)NCC1CCCCC1 82082200 GVSQBJMXJVCVCW-QHCPKHFHSA-N 433.552 4.946 0 1 IJAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1ccc(F)cc1 82157117 WBJKOECZXCEZAT-DJCPXJLLSA-N 429.557 4.735 0 1 IJAF O=C(O)Cc1cccc(-c2ccc(CNC(=O)CCCc3ccc4cccnc4n3)cc2)c1 95576624 NBMXVXWFGFFODO-UHFFFAOYSA-N 439.515 4.563 0 1 IJAF Cc1ccc(-c2cnc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)cc1 117729658 XDXKCXYAVKKRNF-SANMLTNESA-N 438.462 4.952 0 1 IJAF CCCc1ncc(Cc2ccc3cccc(OCCO)c3n2)c2cc(OC)c(OC)cc12 145106512 ZECKZUJEDMQQDD-UHFFFAOYSA-N 432.520 4.715 0 1 IJAF CN(c1nc2cc(F)ccc2o1)[C@@H]1CCc2c(CC(=O)O)c3ccc(Cl)cc3n2C1 203541442 AUMFPDGJYATMNW-CQSZACIVSA-N 427.863 4.653 0 1 IJAF CC(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(C(=O)NC3CC3)c(F)c1)C2 209666347 JDVCEFGFSHMXRU-UHFFFAOYSA-N 446.563 4.914 0 1 IJAF CCCCNS(=O)(=O)c1ccc2nc([C@@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c2c1 587075716 JHOMKBSZBTYPJZ-NRFANRHFSA-N 447.004 4.632 0 1 IJAF Cc1c(Br)cnc2[nH]c(-c3ccccc3N(C)C(=O)c3ccccc3N)nc12 587198628 OAXAEHIKIAMJDB-UHFFFAOYSA-N 436.313 4.555 0 1 IJAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(C(F)(F)F)ncc3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587239415 KMYNITFBLKGBAI-PLTJGGDTSA-N 440.466 4.532 0 1 IJAF O=C1c2ccc(O)cc2O[C@@](Cn2ccnc2)(c2cccc(F)c2)[C@@H]1c1ccc(F)cc1 587338716 VBPTWAVUIQTPJB-NOZRDPDXSA-N 432.426 4.822 0 1 IJAF COc1ccc2c(c1)[C@H](CC(=O)O)C[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587353964 SFANHKXQSHSKNH-SGOPFIAHSA-N 448.446 4.756 0 1 IJAF O=C(O)/C=C\C1=COc2ccccc2[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587356438 JVAZYRHCIDOCKC-UCGKVEQFSA-N 444.414 4.703 0 1 IJAF COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1Oc1nc(Cl)ncc1F 587386273 UZXVITIWIMEVAV-QGZVFWFLSA-N 429.835 4.667 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc2ncc(Br)cc2o1 587547729 RCEMPUZVNGBLHJ-RXVVDRJESA-N 438.233 4.999 0 1 IJAF CCC[C@@]1([C@H](C)NC(=O)OC(C)(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587580958 UHSHRICOKXKBBY-KFSOKAEPSA-N 427.497 4.806 0 1 IJAF CC(C)(C)OC(=O)N1CCCC[C@@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587592453 HPDOKYMSBSNQJO-CYFREDJKSA-N 425.481 4.514 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(Br)c(N)c2)N1 587675302 AVQPHNULDPKSLP-XYZCENFISA-N 428.143 4.731 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(-n3cncn3)cc2Cl)N1 587692359 GXRNFSWVMLQHGB-NSPYISDASA-N 435.728 4.620 0 1 IJAF CCC[C@@]1(c2cc3c(cc2N)OCCO3)N[C@H](C)Cc2cc(Br)c(F)cc21 587745984 KVMGCKIIUZWUGG-XUSGNXJCSA-N 435.337 4.520 0 1 IJAF CC(C)NC(=O)Nc1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587756967 SZIRTRLAIXSAJR-ASSNKEHSSA-N 434.353 4.916 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1ccc(-c3ccccc3)cc12 587794305 MBCVBJDMIWWGOQ-NPMABZOXSA-N 437.312 4.985 0 1 IJAF COc1cccc([C@@H]2CC(=O)C[C@]3(C2)N[C@H](C)Cc2ccc(F)c(Br)c23)c1 587804800 BVBZHUVVJGIMKE-XNVILDLWSA-N 432.333 4.863 0 1 IJAF CCOC(=O)c1cc(Br)c2[nH]c(COC34CC5CC(CC(C5)C3)C4)nc2c1 587951646 XGXBWVCCBJPHQD-UHFFFAOYSA-N 433.346 4.988 0 1 IJAF Cc1cc([C@]2(c3ccccc3Br)c3nn(C)cc3CCN2C)ccc1Cl 963953508 AEZRCMAISVTRQI-NRFANRHFSA-N 430.777 4.924 0 1 IJAF O=C1OC[C@H](Cc2ccccc2Cl)[C@H]1Cc1ccc(I)cc1 1911573751 JNUORMZGFIWLLN-GOEBONIOSA-N 426.681 4.519 0 1 IJAF CC1=C[C@H](CNC(=O)COc2ccccc2)[C@@H](C(C)C)C[C@H]1Cc1nc2cnccc2[nH]1 2356285988 FRWYBAKHDCDQMT-TUNNFDKTSA-N 432.568 4.550 0 1 IJAF CCOc1c2ccc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2nn1C 8801883 VRWVKFSWFHWUIV-UHFFFAOYSA-N 445.363 4.940 0 3 IJAF COc1ccccc1CNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(F)cc1Cl 4053959 BRFQVJTYEAJVKI-JTHBVZDNSA-N 438.886 4.896 0 1 IJAF O=C(NCCCN1CCC(Oc2ccccc2)CC1)C(c1ccccc1)c1ccccc1 13755528 VAWXZCMJLUIOCS-UHFFFAOYSA-N 428.576 4.868 0 1 IJAF O=C(N[C@H](CO)c1ccc(Cl)cc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1 14959228 IBZYAAWMHJTHPC-HXUWFJFHSA-N 441.318 4.842 0 1 IJAF CCOC(=O)/C(=C\c1ccccc1)CC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1 27418267 GIWHWBMNYSWTKB-IEUUHXEXSA-N 441.527 4.634 0 1 IJAF COc1ccc(-c2ccc3c(=O)c(-c4ccc(N5CC[C@H](N(C)C)C5)nc4)coc3c2)cc1 34886820 AQOMUAHMBWMUKN-NRFANRHFSA-N 441.531 4.671 0 1 IJAF 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C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](c3ccc4c(O)nc(O)nc4n3)CC[C@H]12 587561411 QFIUDUBDAAOIHD-UZIJKOALSA-N 437.584 4.923 0 1 IJAF CCOC(=O)c1[nH]c2ccc(F)cc2c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568342 HQPACPWDPUOSAA-GBXCKJPGSA-N 447.418 4.892 0 1 IJAF CC(C)NC(=O)Nc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587574504 XBUCQXAFVWQORW-BWKNWUBXSA-N 432.476 4.799 0 1 IJAF CC(C)(C)OC(=O)COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587594430 LAFJPIWYTADRMV-RCZVLFRGSA-N 448.471 4.816 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCC=C2I)N1 587730511 FNPXJWYZPGPHPR-VFZGTOFNSA-N 436.106 4.821 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@@H]2[C@@H]3C[C@H]2N(C(=O)OC(C)(C)C)C3)N1 587771057 DZRXVUPPLOYEFG-ILWDBCPCSA-N 439.369 4.593 0 1 IJAF CCOC(=O)CCCC[C@]1(c2ccc(OC)cc2OC)NCCc2cc(C)c(F)cc21 962380222 WTFMDZHOTXCEQG-RUZDIDTESA-N 429.532 4.664 0 1 IJAF Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2ncccc2c1 1772572421 XROZVWPOMYAOQU-UHFFFAOYSA-N 439.471 4.819 0 1 IJAF 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COc1ccc(Br)cc1/C=C\C(=O)Nc1ccc([C@H]2CCCN(C)C2)cc1 206763996 MTYOGMFNMNMRCG-IKPBFSQCSA-N 429.358 4.919 0 1 IJAF COC(=O)C[C@H](C)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)[C@H](OC(C)=O)[C@@H](OC(C)=O)C[C@@]12C 238766779 NCOBZPULQYUSBH-XDBLHMRTSA-N 436.589 4.848 0 1 IJAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](C)CCc1ccccc1 299876216 FGNMGGHPOFERKB-HNNIKRAWSA-N 440.628 4.657 0 1 IJAF Fc1c(Br)cc2nc(-c3ccnc4[nH]cc(Br)c34)[nH]c2c1F 587002839 HPALKVQAJQYAHB-UHFFFAOYSA-N 428.034 4.909 0 1 IJAF CCCc1c(O)ccc2c1OC1(CC2=O)c2cc(C(=O)O)ccc2-c2ccc(C(=O)O)cc21 587491390 UZMOPWDRZTWPCO-UHFFFAOYSA-N 444.439 4.631 0 1 IJAF COC[C@@]1(c2cccc(C(F)(F)F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587546419 JODXFJFYSKKMIV-KNQAVFIVSA-N 430.378 4.915 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1I 587567096 BZDAEOJYLMOTMY-YLJYHZDGSA-N 444.224 4.700 0 1 IJAF C[C@@]1(c2nc(Br)ccc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569535 QXARFLNCLIYQQQ-OXJNMPFZSA-N 430.229 4.566 0 1 IJAF C[C@H](Oc1ccc(F)cc1F)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656024 SXSLXHVAHBGLQF-LBPRGKRZSA-N 442.368 4.728 0 1 IJAF Cc1nc(-n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c2c3c(sc2n1)CCC3 587662752 QHPFWMJUGFBRBI-UHFFFAOYSA-N 428.492 4.994 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]c3ncc(Br)cc23)N1 587684900 QKOIHJKAKFOYNU-ZKANADHPSA-N 439.126 4.851 0 1 IJAF Cc1cc(Br)cnc1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587685959 RRUKALBHNVQJCK-QGHHPUGFSA-N 428.143 4.852 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Cl)cc2)(c2cnccn2)N1 587705544 YDHZZRJHFNKKTP-FKIZINRSSA-N 432.724 4.858 0 1 IJAF COc1cccc(N)c1[C@]1(C(F)(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587706805 RHJHJPKQNKINEX-HUTHGQBESA-N 433.243 4.519 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2C2(N1)[C@H]1CC[C@H]2CN(Cc2ccccc2)C1 587772511 HTVHVUSXTRANPN-SNRMKQJTSA-N 429.377 4.860 0 1 IJAF COc1ccc2nc(OC)c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2c1 587775826 AENQLTWYKFRHBX-PRWKNARSSA-N 431.305 4.777 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)COc1cccc(N(C)C)c1 587865133 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431.227 4.548 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCN(C(=O)OCc3ccccc3)C2)N1 587770267 SCICCGXAKLDSRW-OYHNWAKOSA-N 447.348 4.750 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H]3CC[C@H](C2)N3C(=O)OC(C)(C)C)N1 587774851 PNRSDQNQHYISTF-FVFKCLOFSA-N 439.369 4.880 0 1 IJAF COc1cc(SC)c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587848742 XRIZCVJSNSRQIF-GIGQVBGESA-N 426.351 4.951 0 1 IJAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@H](c3c(-c4cccnc4)[nH]c4ccccc34)N12 962664856 KSYBGMGHNYUYFG-NAKRPHOHSA-N 448.526 4.966 0 1 IJAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@](Cc2ccncc2)(c2ccccc2)N1 963175712 MLUFKZSFZWUIHA-AVRDEDQJSA-N 446.856 4.839 0 1 IJAF COCC(=O)N1CCC(c2cc3c(=N[C@H](C)c4cccc(C)c4)[nH]c(C)nc3cc2C)CC1 1857548695 FSPAOQWOPFGXIU-LJQANCHMSA-N 446.595 4.502 0 1 IJAF CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@@H]3CC(C)=C4CC5(CC[C@]4(C)[C@H]3CC[C@@]21C)OCCO5 2356343701 UOYMGHSCINLOBK-RCGQPIQDSA-N 430.585 4.973 0 1 IJAF 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CCCc1c(O)ccc2c1O[C@H](c1sc(Br)c3c1OCCO3)CC2=O 587495050 OTFZFRGSKLMTJX-ZDUSSCGKSA-N 425.300 4.646 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C2(F)CCN(C(=O)OC(C)(C)C)CC2)N1 587718338 IRLIMSUMSJBKGW-SJKOYZFVSA-N 445.348 4.903 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC=C2I)N1 587730509 FNPXJWYZPGPHPR-RFAUZJTJSA-N 436.106 4.821 0 1 IJAF COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1cc(C)cn1 587755934 BUSIGSOWEJXWKG-JLCFBVMHSA-N 444.348 4.774 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N1 587769422 NMTQLZKUHSGCHW-ZTFRIQLXSA-N 443.357 4.536 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OC(=O)c3cccnc3)cc2)N1 587770625 AWQDFEIKBYPUGK-YEJXKQKISA-N 441.300 4.826 0 1 IJAF COc1cccc(-c2ncc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cn2)c1 587775536 RLHXMXVYMBRMBL-YUNKPMOVSA-N 428.305 4.677 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC[C@@H]3CN(Cc4ccccc4)C[C@@H]32)N1 587777202 ZQSCDUUHOYZFLQ-JYISGYRJSA-N 429.377 4.860 0 1 IJAF COc1cc(OC)c([C@]2(C)c3cccc(F)c3CCN2[C@@H]2CCSC2)cc1C(C)=O 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4.649 0 3 IJAF CCOC(=O)c1cccn1[C@H]1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2ccccc21 206032977 AZHJAUJGVWWEHQ-HXUWFJFHSA-N 428.410 4.820 0 3 IJAF CCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1ccnn1CCC(C)(C)C 13583833 CCDONONGVIHPSC-SFHVURJKSA-N 448.608 4.692 0 1 IJAF CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3c[nH]c4ccccc34)c(=O)[nH]c12 13683976 BJPGFJGFWVSBRY-UHFFFAOYSA-N 447.535 4.560 0 1 IJAF Cc1ccccc1OC[C@@H](O)CNC(C)(C)Cc1c[nH]c2ccc(Br)cc12 26727790 FTZJWTORZSQYIK-SFHVURJKSA-N 431.374 4.589 0 1 IJAF COc1cc(C(=O)N(C(C)C)C(C)C)ccc1OCCCOc1ccc2c(N)noc2c1 27307813 NLJVSUMPUPGCGE-UHFFFAOYSA-N 441.528 4.526 0 1 IJAF COC(=O)c1cccc(OCC(=O)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)c1 29049784 WIIHNWQLYWTWLW-UHFFFAOYSA-N 430.460 4.916 0 1 IJAF COCCCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O 40421819 MXVRLIJSNHJYSJ-UHFFFAOYSA-N 434.879 4.741 0 1 IJAF C[C@@H](C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 43746836 NLJKTOFSZHHYJC-NUJGCVRESA-N 445.950 4.886 0 1 IJAF biogenic COCCCCCCCCCCC/C=C1\C[C@](CO)(COC(=O)C(C)(C)C)OC1=O 45357490 HWOTYWFGWFKONL-ATOQVSERSA-N 426.594 4.728 0 1 IJAF COc1cc2c(cc1OC)[C@H](c1ccc(Br)cc1)N(C(=O)NC(C)(C)C)CC2 45506196 VUSFQNIXNSXQSX-FQEVSTJZSA-N 447.373 4.922 0 1 IJAF COc1ccc(NC(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1 96170293 NBMWTGJWDHHFLJ-UHFFFAOYSA-N 433.895 4.974 0 1 IJAF CO[C@]1([C@@H]2CSC(=O)N2C)C[C@H]2C[C@@H](CC[C@H](C)/C=C\C=C\CC/C(C)=C\C(=O)O2)O1 101695626 DELQCWMNIIUJIV-OEHJBKSGSA-N 449.613 4.856 0 1 IJAF COCC1=CN(C(C)(C)c2cc(Cl)cc(Cl)c2)C(=O)[C@@]1(C(=O)OC)c1ccccc1 103283085 DVWGAZMRWCJHSK-HSZRJFAPSA-N 448.346 4.712 0 1 IJAF FC(F)(F)c1cccnc1N1CCc2ncnc(Nc3nccc4ccccc34)c2CC1 145122521 HLNCAKBGFXIKLV-UHFFFAOYSA-N 436.441 4.787 0 1 IJAF COc1cc(CC(=O)Nc2nc3ccc(C(F)(F)F)cc3s2)cc(OC)c1OC 169309151 WASKXAYAHHDTQA-UHFFFAOYSA-N 426.416 4.522 0 1 IJAF C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 255210906 FWCXELAAYFYCSR-SNUGXKFFSA-N 432.645 4.765 0 1 IJAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3ccc4ncccc4c3[nH]1)C(=O)OC2 586915054 GVZSYFZASOHWDI-MKMNVTDBSA-N 443.503 4.926 0 1 IJAF O=S(=O)(Cc1ccccc1-c1nc2ccc(Br)c(O)c2[nH]1)c1ccccc1 586922692 YPIXMYRMHYUPSB-UHFFFAOYSA-N 443.322 4.672 0 1 IJAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4ccc(SC(F)(F)F)cc4[nH]3)cc12 587038425 SUWYTAVSVNYOTR-SECBINFHSA-N 439.488 4.922 0 1 IJAF Cc1ccc2c3c(cc(-c4cccc(S(=O)(=O)N(C)C)c4)nc13)-c1ccccc1C2=O 587101251 DVWAEHJONWDURN-UHFFFAOYSA-N 428.513 4.672 0 1 IJAF COc1cccc(CN2CCC3(CC2)Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)c1 587349179 YHBDPSBEOMQIQB-RUZDIDTESA-N 447.506 4.934 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)Nc2ccc(Br)c(Cl)c21 587457776 MRWIOGYROHOMRI-LJQANCHMSA-N 436.689 4.573 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](CCN(C)C)(c1ccc(Br)cc1)CC2=O 587458769 UFQWJJCZHDZQQH-JOCHJYFZSA-N 432.358 4.920 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(N2CCOCC2)cc1Cl 587542267 IEOCMSRBCPCWOA-QPPBQGQZSA-N 437.879 4.585 0 1 IJAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCC(F)F 587553012 CZBDFBVWKNFJIO-NZQKXSOJSA-N 428.387 4.748 0 1 IJAF CCOc1ccc(-c2nn(-c3ccc(C(=O)OC)cc3)c(=O)c3ccccc23)cc1OCC 587670502 ZINFUGATHRPPOJ-UHFFFAOYSA-N 444.487 4.637 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Br)c3c(c2)CCO3)N1 587678724 CVTOVJANBWBDFU-XYZCENFISA-N 441.138 4.909 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Cl)cc2)(c2ccn(C)n2)N1 587702979 PZXDTUOWERXHNO-ODXCJYRJSA-N 434.740 4.801 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2cnc3ccccn23)(C(F)(F)Cl)N1 587705325 MXNCLVILFOVDNN-BMLIUANNSA-N 444.682 4.845 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC[C@H]2NC(=O)OC(C)(C)C)N1 587750360 TWORBVRYNSQMID-ASNKJTAVSA-N 427.358 4.785 0 1 IJAF Cc1nc(-c2cnccn2)sc1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587854289 SNJDNOGUQRKVFD-APBUJDDRSA-N 433.350 4.608 0 1 IJAF COC(=O)c1cc(-n2c(O)cc(-c3cccc(F)c3)c2O)c(Cl)cc1Br 587937394 QTKJTAOMCMIRQX-UHFFFAOYSA-N 440.652 4.897 0 1 IJAF Cc1onc(-c2ccc(F)cc2)c1[C@@H]1N[C@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962711772 MVPDFSUELTWEJU-QFBILLFUSA-N 438.352 4.635 0 1 IJAF NC(O)=C1N=NC(c2cccc(-c3cc(F)ccc3OCC(F)(F)C(F)(F)F)c2)=N1 1857626907 DBAHBOATZRVUHY-UHFFFAOYSA-N 430.308 4.925 0 1 IJAF O=C(O)[C@H]1CC[C@@H](Oc2nc3cc(Cl)c(-c4ccc(N5CCCC5)cc4)nc3[nH]2)CC1 1857745171 OTUZIVFOVQHJNX-WOVMCDHWSA-N 440.931 4.901 0 1 IJAF C[C@H](C1=NC[C@H](C)CC1)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356677323 OXSDZAAZDQVKSD-ZLEWCAOZSA-N 429.645 4.807 0 1 IJAF COc1ccc(-c2cc(NC(C)=O)c3ncc(-c4ccc(OC)c(OC)c4)n3c2)cc1OC 61928676 UFBKHSQSNDHQQX-UHFFFAOYSA-N 447.491 4.661 0 3 IJAF O=c1cc(-c2cccc(F)c2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12 13454421 XPPJXWWWTLEKQE-UHFFFAOYSA-N 439.527 4.995 0 1 IJAF O=C(N[C@H]1N=C(c2ccccc2F)c2ccccc2NC1=O)c1cc2cc(Cl)ccc2[nH]1 13601718 NVGAHZIIMBGMBF-JOCHJYFZSA-N 446.869 4.506 0 1 IJAF COc1ccc(C2(OCCN3CCC[C@@H](C(=O)O)C3)c3ccccc3-c3ccccc32)cc1 13737915 PDWYUQWCERDHRZ-HXUWFJFHSA-N 443.543 4.781 0 1 IJAF O=C(NCCCCN1CCN2c3ccccc3Cc3ccccc3[C@H]2C1)C1CCCCC1 36089514 ICQQTHRTTLKFKA-HHHXNRCGSA-N 431.624 4.931 0 1 IJAF O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1cccc(Cl)c1 40861506 DWSSDDOBIRRPOT-UHFFFAOYSA-N 440.894 4.842 0 1 IJAF Cc1cccc(N2CCN(CCCCNC(=O)c3cc(-c4ccccc4)[nH]c3C)CC2)c1C 49033758 ZQHYSZHNEDNQGI-UHFFFAOYSA-N 444.623 4.939 0 1 IJAF COc1ccc(CN(Cc2nc3ccccc3[nH]2)[C@@H]2CCCc3cccnc32)c(CN)c1 66102059 HJJHPNDUMFXUSH-XMMPIXPASA-N 427.552 4.505 0 1 IJAF COc1cccc(CC(=O)Nc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)c1 73219577 OVTHZKRCTBBAOW-UHFFFAOYSA-N 445.475 4.629 0 1 IJAF CC(C)CNc1ncnc2c1nc(-c1cccc(OC(F)(F)F)c1)n2C[C@H]1CCCO1 82177879 WAHXJLOAVRXISW-MRXNPFEDSA-N 435.450 4.639 0 1 IJAF Cc1ccc2c(c1)-n1c(C)nnc1[C@H](NC(=O)OCc1ccccc1)N=C2c1ccccc1 96284874 PTRRKSRJGGHNOB-DEOSSOPVSA-N 437.503 4.660 0 1 IJAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N1C[C@]2(C)C[C@@H]1CC(C)(C)C2 104495324 CSWGCPXMFUPPDF-SEPHHPKMSA-N 438.612 4.566 0 1 IJAF COCc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204172425 FDLLZBANGODCSO-UHFFFAOYSA-N 429.524 4.733 0 1 IJAF CCCCCCC1=NO[C@H](c2ccc(OCC)cc2)[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 299879976 LNTWNLNDSJOINW-UBFVSLLYSA-N 438.568 4.949 0 1 IJAF COC(=O)c1cc2[nH]c(C3=Cc4cccc(O)c4OC3)nc2c(F)c1Nc1ccccc1 586907414 GJFFHKZLEMPHMK-UHFFFAOYSA-N 431.423 4.871 0 1 IJAF Cc1cc(F)c2[nH]c(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)nc2c1 586963830 RHGALNOFLQVYCX-UHFFFAOYSA-N 429.908 4.795 0 1 IJAF O=C1C[C@H](Cc2nc3c(Cl)cnc(Cl)c3[nH]2)c2c(Br)cccc2O1 587002386 DRIZWHKPTPVJDS-ZETCQYMHSA-N 427.085 4.663 0 1 IJAF COC(=O)c1ccc(Oc2ccc3nc([C@@]4(C)Cc5ccc(F)cc5C(=O)O4)[nH]c3c2)cc1 587174439 PMNCRAKDUZDXAQ-RUZDIDTESA-N 446.434 4.909 0 1 IJAF O=C(/C=C\c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1)Nc1ccccc1 587243816 ITGCGTUCMHOVGI-SREVYHEPSA-N 426.192 4.876 0 1 IJAF COc1cc2c3c(c1)O[C@@H](C1(COc4ccccc4Br)CCC1)[C@@H](C2)C3=O 587413289 MMEYEYVLKRKQKO-YCRPNKLZSA-N 429.310 4.823 0 1 IJAF Cc1c(C(=O)O)[nH]c2c1[C@]1(CC(C)(C)C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587589168 NVRFTIYKFKBAJC-CLOONOSVSA-N 433.460 4.556 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2nc3ccccn3c2Br)N1 587681826 LJKJDGZRSFNDMJ-VFZGTOFNSA-N 439.126 4.622 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2Cl)(c2nccn2C)N1 587696717 MGXNSIAJEURSBA-FKIZINRSSA-N 434.740 4.801 0 1 IJAF CCOC(=O)c1cc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)nc1C 587768616 LHQLWPWLXKLWJB-MQJDWESPSA-N 435.337 4.574 0 1 IJAF COC(C)(Cc1ccccc1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21)OC 587798245 YYQOPECVHHGPGM-JLCFBVMHSA-N 436.365 4.937 0 1 IJAF COc1ccc([C@@H]2CC(=O)C[C@@]3(C2)N[C@H](C)Cc2cc(Br)c(F)cc23)cc1 587804389 BGELPTJJILLUKB-GGRMYQCBSA-N 432.333 4.863 0 1 IJAF COc1ccc2[nH]c3c(c2c1)C[C@]1(CC3)N[C@@H](C)Cc2ccc(F)c(Br)c21 587806830 WACBMQJNLIRFAQ-YTEVENLXSA-N 429.333 4.997 0 1 IJAF CC(C)CS(=O)(=O)c1cccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587852230 YZJNIEJOUZRYHR-RBZFPXEDSA-N 440.378 4.642 0 1 IJAF Fc1cc([C@]2(c3ccc(CN4CCC4)cc3)NCCc3nc4ccccn4c32)ccc1Cl 962980081 BNPGMWVHSMAFLG-SANMLTNESA-N 446.957 4.770 0 1 IJAF N=c1nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)[nH]c(=Nc2ccccc2)[nH]1 1857615109 XNQXWJQLQHSZFB-UHFFFAOYSA-N 430.324 4.624 0 1 IJAF COC(=O)c1sccc1NCc1csc(C2=CCN(C(=O)OC(C)(C)C)CC2)n1 1911572435 KAEJPZJPJQOMES-UHFFFAOYSA-N 435.571 4.628 0 1 IJAF CC(=CCN1CN(C)c2ncnc(N)c21)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@H](C)CCC[C@@]12O 2356856846 SEABLBDFLWXDKA-BRLLIAHFSA-N 441.664 4.993 0 1 IJAF C[C@@H](CCc1ccccc1)NC(=O)C1CCN(C(=O)c2sccc2-n2cccc2)CC1 6577176 PRFQRDUDVUNYHY-IBGZPJMESA-N 435.593 4.529 0 3 IJAF O=C(N[C@H]1CCCC[C@@H]1O)c1c(-c2ccccc2F)noc1-c1c(F)cccc1Cl 776979 OGWFRXZISNBGLO-IRXDYDNUSA-N 432.854 4.974 0 1 IJAF COc1ccc2c(C(=O)N(C)CC(=O)O)c(OCc3ccccc3)ccc2c1C(F)(F)F 13823576 PVGJXIMQPPKEII-UHFFFAOYSA-N 447.409 4.603 0 1 IJAF COC(=O)c1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2OC)c2ccccc12 66077937 LHEAAXNLFNVCGK-NDENLUEZSA-N 435.457 4.751 0 1 IJAF Fc1cccc(CNc2ncnc3c2nc(-c2ccsc2)n3CCN2CCCCC2)c1 82181576 YVKBCVBFASZMPM-UHFFFAOYSA-N 436.560 4.792 0 1 IJAF O=C(N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1)C1CC1 84635769 MCKYDERIYVXFCQ-DEOSSOPVSA-N 430.504 4.529 0 1 IJAF COC(=O)[C@@H](C[C@]1(C)C[C@H]2CC[C@H]1C[C@@H]2C(C)(C)CCNC(=O)CCC(C)C)C(=O)O 101135370 XFCUISZFGUBJPI-PDGNJTGUSA-N 437.621 4.662 0 1 IJAF C[C@H](C(=O)Nc1ccccc1)N1C(=O)/C(=C/c2ccc(F)cc2F)N=C1c1ccc(F)cc1 103207146 SDHNSEPEEKISDZ-VUZLNAKASA-N 449.432 4.761 0 1 IJAF COC(=O)[C@H]1C(O)=C2C(=Nc3ccccc3N[C@@H]2c2cc3c(cc2Cl)OCO3)C[C@H]1C 103946843 NUZPSUTWBVJMGG-UXABEGIHSA-N 440.883 4.949 0 1 IJAF COc1ccc(Cl)c(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)c1 136526618 IGHPGJBEEUPTLA-UHFFFAOYSA-N 435.713 4.989 0 1 IJAF O=C(O)CCC(=O)Cc1c(-c2cccs2)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586994202 PNPCXXLUCHOFHT-UHFFFAOYSA-N 443.480 4.857 0 1 IJAF N[C@H](Cc1ccc(O)c(Cl)c1)c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 587053043 ZYVUVFVLZXDENH-LLVKDONJSA-N 434.643 4.946 0 1 IJAF COc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1NC(C)=O 587339732 UQWFPWAOWQOXIX-ZCYQVOJMSA-N 435.451 4.773 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCCN(C)C)c(Br)c1)CC2=O 587455801 GGHJRBXBLQBCNU-OAQYLSRUSA-N 448.357 4.754 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(C(=O)OC(C)(C)C)CC2(F)F)N1 587723646 YHNHIXSUQDOVEE-VOJFVSQTSA-N 449.311 4.594 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCc3nccn3C)cc2)N1 587756544 RWOIGEXWEDUETC-ZSEKCTLFSA-N 430.321 4.524 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2OCCN2CCCC2)N1 587763851 AHEYQRHMXVLIGR-QRQCRPRQSA-N 433.365 4.686 0 1 IJAF COc1cccc(-c2cc(O)n(-c3c(Br)cccc3-c3cnn(C)c3)c2O)c1 587934879 JVZTWFCYNJVZDB-UHFFFAOYSA-N 440.297 4.727 0 1 IJAF CC(C)(C)[C@@]1(Cc2cccnc2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963180454 LTQXRMOUCKLAGR-PXNSSMCTSA-N 426.866 4.837 0 1 IJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(c1cccc(F)c1)c1cccc(OC(C)=O)c1 963612546 SCUCBAJUQYZKDJ-DXPJPUQTSA-N 435.495 4.594 0 1 IJAF COc1ccc(C2=NN(C(C)=O)[C@H](c3ccc(-n4cnc5ccccc54)cc3)C2)cc1OC 1857548914 WBNQAUJNRUSZLQ-DEOSSOPVSA-N 440.503 4.740 0 1 IJAF CC1(C)O[C@@]2([C@@H]3CC[C@H](Cc4ccccc4)[C@H](CC4=CN[C@H](N)C=C4)C3)CC[C@H]1[C@H](N)C2 2356827812 IPUIDOHHAKYOOC-RIWGOVSESA-N 435.656 4.655 0 1 IJAF Cc1cc(C(=O)Nc2ccc(C(=N)N(C)C)cc2F)n(-c2cc3ccccc3cc2F)n1 3949171 DXDQWWHTNHJMLG-UHFFFAOYSA-N 433.462 4.751 0 1 IJAF C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4048997 JAZRTNXMSCYGKN-OXTYCOSGSA-N 427.548 4.512 0 1 IJAF CCOc1ccc2c(c1)C(c1ccc(OC)cc1)=C(C(=O)O)[C@H](c1ccc3c(c1)OCO3)O2 13473377 KMZQBJHEQFQYGF-VWLOTQADSA-N 446.455 4.843 0 1 IJAF CCCCOc1cccc([C@@H](O)/C=C/c2cccc(C[C@H](O)c3cccc(C(=O)O)c3)n2)c1 13833512 VNVMCRUILIWSLZ-ZZXVIJKLSA-N 447.531 4.982 0 1 IJAF COc1ccccc1NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2c(-c2ccc(Cl)cc2)ccc1=O 25434054 BIBNKTYEAZTMMJ-AEFFLSMTSA-N 449.938 4.829 0 1 IJAF biogenic O=c1c2c(ncn2Cc2cccc(Br)c2)c2cccnc2n1-c1ccccc1 26717932 LZWSVHDJWBOAPH-UHFFFAOYSA-N 431.293 4.546 0 1 IJAF CN1CCc2ccc(NS(=O)(=O)c3ccc(-c4ccc(Cl)cc4)s3)cc2CC1 28704213 UZYOEBMFBYDQJT-UHFFFAOYSA-N 432.998 4.900 0 1 IJAF CC(=O)N1[C@H]2CCC[C@@H]1C=C(CN1CCC(Nc3ccc4cccc(Cl)c4n3)CC1)C2 29129495 LTLQBTWXVNYQCH-YADHBBJMSA-N 439.003 4.864 0 1 IJAF C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cc(F)ccc1F)c1ccc(C(=O)O)cc1 35861412 VEOFQJJMHQFJCU-NSHDSACASA-N 432.810 4.995 0 1 IJAF CS(=O)(=O)c1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CCC3 36190335 LOFDECJHZOIDID-OAHLLOKOSA-N 431.941 4.641 0 1 IJAF COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)Nc3ccccc3N)cc1)CC2 40899863 XOIDZEAOWYMADT-UHFFFAOYSA-N 446.551 4.531 0 1 IJAF COc1cc(N[C@@H](C)CCCN2C(=O)[C@@H](Cc3ccccc3)NC2(C)C)c2ncccc2c1 43010822 MGVINWJWAYADAY-YADARESESA-N 446.595 4.603 0 1 IJAF COc1ccc(-c2cccc(NC(=O)c3ccccc3)c2)cc1CN1CCCN(C)CC1 45188139 LZJFHRUKSXGOCC-UHFFFAOYSA-N 429.564 4.752 0 1 IJAF O=C(O)C1=C[C@H](c2ccc3c(c2)Cc2ccccc2-3)C[C@H](OCc2ccc(CO)cc2)O1 95784639 GDXPCKPEYRCVGJ-HFZDXXHNSA-N 428.484 4.765 0 1 IJAF O=C(Nc1ccc(Cl)cc1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2CC1CCCC1 95893444 IRHQHVPJGSHBFU-ZLNRFVROSA-N 425.960 4.711 0 1 IJAF COC(=O)[C@@H]1[C@@H](c2ccc(C=C(Br)Br)cc2)C[C@@H]2CC[C@@H]1N2C 169300852 NVNZDUXXKQYTHC-QSJFSLAZSA-N 443.179 4.514 0 1 IJAF Cc1ccnc(NC(=S)N2C[C@@H]3CN(c4ccc(Cl)cc4C(F)(F)F)C[C@@H]3C2)c1 198797090 JMIOQFSVVMHOQL-OKILXGFUSA-N 440.922 4.827 0 1 IJAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3ccc(F)c(F)c3[nH]1)C(=O)OC2 586914736 ANEWDDJVILGTRR-NYYWCZLTSA-N 428.435 4.656 0 1 IJAF Cc1nc(-c2ccccc2)sc1Cc1nc2cc(I)cnc2[nH]1 587011119 GZJUMUZXSYZJMA-UHFFFAOYSA-N 432.290 4.585 0 1 IJAF Cc1csc([C@@](O)(Cc2nc3cc(Br)cc(Cl)c3[nH]2)C(F)(F)F)n1 587094673 SIZRJPXTOXXKRW-ZDUSSCGKSA-N 440.672 4.736 0 1 IJAF N[C@@H](Cc1nc2c(Br)cnc(Cl)c2[nH]1)c1ccc(Br)cc1F 587142992 RUKJFWIOFVHIOB-JTQLQIEISA-N 448.521 4.518 0 1 IJAF Ic1cncc(-c2nc3ccc(OCc4ccccc4)cc3[nH]2)c1 587184055 BYMXALGCPNKMPV-UHFFFAOYSA-N 427.245 4.809 0 1 IJAF O=C1Oc2ccccc2C(=O)[C@H]1[C@H](Cc1cc2c3c(cccc3n1)CC2)c1ccc(O)cc1 587216342 ACWHFJSEKVNSHK-ATIYNZHBSA-N 435.479 4.783 0 1 IJAF COC(=O)Nc1ccc(-c2nc3c(Br)ccc(Br)c3[nH]2)cc1 587243697 PJQSSJNYFKTEJU-UHFFFAOYSA-N 425.080 4.933 0 1 IJAF Nc1cccc(O)c1-c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 587249134 CKIJEEXXKDXKNX-UHFFFAOYSA-N 430.361 4.928 0 1 IJAF COc1ccccc1[C@@]1(CNC(C)C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338289 PMMWWIVYDRBSQY-AOYPEHQESA-N 435.495 4.792 0 1 IJAF COc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1OC(C)=O 587351829 NISIHQZSSZEZCJ-UKILVPOCSA-N 436.435 4.740 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](CC(=O)OC)(c1ccc(Br)cc1)CC2=O 587458375 SNAVVIAORDYEOB-NRFANRHFSA-N 433.298 4.531 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)c2ccccc2O[C@@H]1c1ccc(O)cc1 587481281 BGLQCFSNSGFBES-CLJLJLNGSA-N 430.456 4.771 0 1 IJAF C[C@@]1(c2cccc(NC(=O)C(F)(F)F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587550658 VVGJBUFFNGWLFT-AVRDEDQJSA-N 443.377 4.770 0 1 IJAF C[C@]1(c2cc(Br)ncc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587571309 QFIPFNCNDRGVAQ-YLJYHZDGSA-N 430.229 4.566 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(Br)ccc2N)N1 587679211 MPXACDJYUPGYRW-XLFHBGCDSA-N 428.143 4.731 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N1 587770340 PXYRNZOCBFMUKW-HYSWKAIVSA-N 443.357 4.536 0 1 IJAF COc1ccccc1[C@@H]1CC(=O)C[C@@]2(C1)N[C@H](C)Cc1ccc(F)c(Br)c12 587804181 AEKSKNLGCLFPHK-DZKLMBRESA-N 432.333 4.863 0 1 IJAF O=C1Cc2c3c(n(-c4cccc(-c5ccc(OCc6ccccc6)cc5)c4)c2O1)OC(=O)C3 587937502 MCVXAALANZPEDP-UHFFFAOYSA-N 437.451 4.646 0 1 IJAF Cc1nc(-c2cccc([C@@H]3NCC4(CCOCC4)c4cccc(C(F)(F)F)c43)c2)no1 962960175 RWJOKZVFZUXOMC-FQEVSTJZSA-N 429.442 4.805 0 1 IJAF C[C@H](NC(=O)N(C)C)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@H](F)C2)cc1 1772642224 AULYWDVQSAXTGR-BXKMTCNYSA-N 425.548 4.834 0 1 IJAF Oc1nc(SCCCN2CCN(c3ccccc3)CC2)nc2c1sc1ccccc12 1857574034 PJGWZMRWIXJUOK-UHFFFAOYSA-N 436.606 4.855 0 1 IJAF O=C(Nc1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(Cl)c(Cl)c1)c1ccccc1 1857575846 QNLVLSRQIIOFJV-UHFFFAOYSA-N 425.271 4.975 0 1 IJAF COc1ccccc1-c1nc(C)nn1-c1cccc(C(=O)NCCc2ccc(Cl)cc2)c1 1857600042 ZHYOIQHIMKMBGD-UHFFFAOYSA-N 446.938 4.877 0 1 IJAF CC(C)[C@](O)(CO)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356394890 IOUFZQNFNWOOHO-YIEIUOMBSA-N 448.688 4.693 0 1 IJAF CC[C@H](C)C(=O)O[C@@H]1[C@@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C 2356483302 IOXHALXVPJBYBH-JQOQJDEVSA-N 430.497 4.552 0 1 IJAF O=C1Nc2ccccc2NC(c2ccccc2)=C1n1c(-c2cnccn2)nc2ccccc21 205863301 AVNIUFQVAICRFF-UHFFFAOYSA-N 430.471 4.883 0 3 IJAF O=C(c1ccc2[nH]ccc2c1)N1CCN([C@H]2c3ccccc3-c3ccc([N+](=O)[O-])cc32)CC1 21289748 VGMFNTBFKQVZBP-VWLOTQADSA-N 438.487 4.604 0 1 IJAF CC(C)c1nc(C(C)(C)C)cc(-c2ccc(F)cc2)c1/C=C/[C@H](O)C[C@@H](O)CC(=O)O 26745360 SRKGZXIJDGWVAI-VIBWXPCQSA-N 429.532 4.908 0 1 IJAF in-vitro CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@H]1c1c(-c2ccccc2OC)noc1C 28085461 MGHFQZVFUHGQDW-MFTRDONSSA-N 440.496 4.860 0 1 IJAF CN(C)C12C[C@H](c3ccccc3)C([C@H](OC(=O)CN3CCCC3)C1)[C@H](c1ccccc1)C2 28863298 YKKIOWWYLWUABG-RPKGPSMCSA-N 432.608 4.676 0 1 IJAF COc1cc2c(cc1OC)Oc1ncnc(Oc3cccc(Br)c3)c1N(C)C2 38149519 AABTVDZTFBSBKN-UHFFFAOYSA-N 444.285 4.791 0 1 IJAF COc1ncccc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1 40834452 JDUPVFPYVNESDT-UHFFFAOYSA-N 430.308 4.566 0 1 IJAF Cc1ccc(NC(=O)c2ccc(CN3CCCN(Cc4cccc(O)c4)CC3)cc2)cc1C 45192466 OGAYDAQCNFLDFX-UHFFFAOYSA-N 443.591 4.969 0 1 IJAF O=c1[nH]c2cccc(OCC3CCN(C[C@H]4CCc5[nH]c6ccc(F)cc6c5C4)CC3)c2o1 45244871 WAFDZIYPGQIZQE-KRWDZBQOSA-N 449.526 4.637 0 1 IJAF Cc1ccc(S(=O)(=O)N2Cc3ccccc3OC[C@@H]2Cc2c[nH]c3ccccc23)cc1 45388177 XUXNASZUUYZKQG-NRFANRHFSA-N 432.545 4.671 0 1 IJAF COc1cc(C(=O)c2c[nH]c(-c3ccc(OCc4ccccc4)cc3)n2)cc(OC)c1OC 64512237 ZPPCGGIKXQWWTE-UHFFFAOYSA-N 444.487 4.913 0 1 IJAF COc1cc(OC)c([C@H]2[C@@H](c3cc(OC)c4c(c3OC)OCO4)[C@@H](C)[C@H]2C)cc1OC 86034140 JBJQHNMYAWPHMI-YVACJMOASA-N 430.497 4.612 0 1 IJAF biogenic CC(=O)N1[C@@H]2C=C(CN3CCC(Nc4ccc5cc(Cl)ccc5n4)CC3)C[C@@H]1CCC2 101139306 YJVGVOJVWTYFEB-GOTSBHOMSA-N 439.003 4.864 0 1 IJAF COc1ccc2cc([C@H](C)C(=O)N3CCC[C@H]3C(=O)Oc3ccc(C)cc3OC)ccc2c1 103276653 ZXNKZXZGCWLQNO-MBSDFSHPSA-N 447.531 4.866 0 1 IJAF CC(C)(C)NC[C@@H](O)COc1ccc(-c2ncc(C(F)(F)F)[nH]2)c(Cl)c1Cl 169317582 WVWJWMBWZRRBRE-SECBINFHSA-N 426.266 4.530 0 1 IJAF O=C(OC/C=C/c1ccccc1)C1=CN=C[C@@H](C(=O)O)[C@H]1c1cccc(C(F)(F)F)c1 169727740 FHGMZOZZGGTLBA-QEMYPZFLSA-N 429.394 4.715 0 1 IJAF Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)cnn1 220581917 QCEVVVDVWXYHGN-UHFFFAOYSA-N 442.441 4.560 0 1 IJAF O=C(NCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-c1ccccc1 221462186 FLRZIDSSPJEAHZ-UHFFFAOYSA-N 425.536 4.998 0 1 IJAF CC(C)[C@H](CN1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccc(F)cc1 253638510 PGTXGSOJJNJARN-OICBGKIFSA-N 440.603 4.904 0 1 IJAF C[C@H](C(=O)C1=NC[C@H](C)C1)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C(=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 255191481 AAYKNQSAVBPQIG-LSPQLZTLSA-N 427.629 4.871 0 1 IJAF O=C(O)C[C@H](NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cccc(C(F)(F)F)c1 299833365 KRLSGXAAVBXUNS-IBGZPJMESA-N 449.473 4.504 0 1 IJAF O=S(=O)(c1cc(-c2nc3ccc(F)cc3[nH]2)ccc1Cl)N1CCc2ccccc21 586956235 AUVLAGGVZIDFFK-UHFFFAOYSA-N 427.888 4.774 0 1 IJAF Nc1ncc(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c(-c2ccccc2Cl)n1 587061220 RKBYAXWLDGYGJI-UHFFFAOYSA-N 440.763 4.972 0 1 IJAF FC(F)=C(C[C@H]1CCCN1)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587088601 PSXKDMRTYGRJEH-SSDOTTSWSA-N 426.183 4.974 0 1 IJAF Cc1ccc2c3c(cc(-c4cccc(N5CCCS5(=O)=O)c4)nc13)-c1ccccc1C2=O 587100975 BHLXWLNGMBVDAS-UHFFFAOYSA-N 440.524 4.962 0 1 IJAF CN(C)S(=O)(=O)c1cccc2nc(/C=C\c3ccc(SC(F)(F)F)cc3)[nH]c12 587122884 GZXOXTZQNHIVFY-FLIBITNWSA-N 427.473 4.596 0 1 IJAF CC(C)COC(=O)N1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587344240 LZNHKNRTBXELKA-NRFANRHFSA-N 427.472 4.517 0 1 IJAF O=C(O)CSC[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369531 KELVGOOBWGAQIV-LADGPHEKSA-N 438.476 4.604 0 1 IJAF COc1cc2c3c(c1)O[C@@](C[C@@H](C)CC(=O)O)(c1ccc(Br)cc1)[C@@H](C2)C3=O 587416434 AWXDZQTYYOZRHL-KKYRWEBSSA-N 445.309 4.602 0 1 IJAF CCCc1c(O)ccc2c1O[C@](CCC(=O)O)(c1ccc(Br)cc1)CC2=O 587458946 VKPPGADQJFXIDO-NRFANRHFSA-N 433.298 4.833 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](c1ccc(OCC3OCCO3)cc1)(C1CCC1)CC2=O 587491592 OFLYDDBKVWSKAX-AREMUKBSSA-N 438.520 4.757 0 1 IJAF Cc1ccc2c(c1N)C(=O)c1ccccc1[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576548 HLBQBPYCQLHVOM-FIPFOOKPSA-N 449.462 4.733 0 1 IJAF CCOC(=O)c1cc(C(=O)OCC)n(-c2c(-c3ccc(C)cc3)[nH]c3cccc(F)c23)n1 587635703 LYFIYINKKCGBBV-UHFFFAOYSA-N 435.455 4.822 0 1 IJAF O=C([C@@H]1CCN(Cc2ccccc2)C1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656774 NSVAMRAHLWDDOK-LJQANCHMSA-N 445.469 4.504 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)Nc2ccccc2)(C(F)(F)F)N1 587704623 JEQPQRXLGLSQEQ-BBATYDOGSA-N 445.254 4.909 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2N(C)C2CCN(C)CC2)N1 587770269 SCXYEMFYLHXAEZ-CMJOXMDJSA-N 446.408 4.742 0 1 IJAF COC(=O)c1cc2nc(-c3cc(OC)c(O)c(OC)c3)[nH]c2c(F)c1Nc1ccccc1 587784676 BZQSQSMZTZSLTN-UHFFFAOYSA-N 437.427 4.622 0 1 IJAF COc1cc(SC)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587848743 XRIZCVJSNSRQIF-OVWNDWIMSA-N 426.351 4.951 0 1 IJAF Cc1c(F)ccc(C(=O)Nc2cc(-c3ccncc3)ccc2N2CCN(C)CC2)c1Cl 653912075 AICVIWJSFCXEOX-UHFFFAOYSA-N 438.934 4.854 0 1 IJAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@H]1c1cnc(-c2ccco2)nc1 961748158 IPRAXYXYVCCNLP-JOCHJYFZSA-N 432.524 4.977 0 1 IJAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@]2(N1)c1ccccc1CCc1cccc(Cl)c12 963237757 UFTDMYYQFKHGDV-IGKIAQTJSA-N 440.930 4.878 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(CCCC(=O)O)c1ccc(OC(C)C)cc1 963631314 CSZZSERYUBLELF-SSOJOUAXSA-N 427.541 4.524 0 1 IJAF CC(=O)N[C@@H](C)c1ccc(CN2Cc3ccc(OC[C@@H]4CC4(F)F)cc3[C@@H](F)C2)cc1 1772580177 JZTMSRGHFKRTFO-RSDPBLMXSA-N 432.486 4.944 0 1 IJAF COc1ccc(-c2c(Nc3cc(OC)c(OC)c(OC)c3)c3ccc(O)cc3oc2=O)cc1 1772626034 NUUPYHFDTIPPGZ-UHFFFAOYSA-N 449.459 4.944 0 1 IJAF COc1c(C(C)(C)C)cc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1C(C)(C)C 1857604200 SAVMBELDOOXVNX-UHFFFAOYSA-N 445.567 4.733 0 1 IJAF CC(C)CC=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC(=O)[C@]4(C)[C@H]3CC[C@@]21C 2356409178 AZTOSTJEOKPAMT-ZAYFQFDGSA-N 432.645 4.509 0 1 IJAF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)[C@H](OC)[C@]3(C)OC(=O)[C@@H](C(C)=O)[C@@H]3C2=CO1 2356487910 QZLGZCZRBANJNY-CEVVAFHSSA-N 432.944 4.991 0 1 IJAF CC(C)=CCCC(C)=CCc1ccc(O)c(C(=O)c2c(O)cc(C(=O)O)cc2C=O)c1O 2356574775 MLSVKXQHUTYXHD-UHFFFAOYSA-N 438.476 4.780 0 1 IJAF O=C(NCc1ccccc1)c1cc([C@H]2CCCCN2C(=O)CCCc2ccccc2)on1 61927024 XCVBUMZMDIIMBO-HSZRJFAPSA-N 431.536 4.681 0 3 IJAF COc1ccc2cc(C(=O)NCCCNC(=O)c3ccc4cc(OC)ccc4c3)ccc2c1 1647692 KBKKDVJPBSYMDW-UHFFFAOYSA-N 442.515 4.560 0 1 IJAF COc1ccccc1-c1onc(-c2ccc(F)cc2)c1C(=O)NCCOc1ccccc1 2478479 WYRKYFBMVPOIOU-UHFFFAOYSA-N 432.451 4.965 0 1 IJAF CCOc1cc2c(cc1OC(C)=O)C(=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12 6004676 POGDKUSBXXONQZ-MYIQRTLASA-N 428.525 4.829 0 1 IJAF CCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@@H](CC(=O)NCc3cccnc3)C[C@@H]12 6718443 NUVJNTKMOQNMCM-NZRQHWDYSA-N 446.591 4.707 0 1 IJAF CC(C)c1c(CC[C@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)cn1-c1ccccc1 13887133 UBFHWBHHCSSZAB-FCHUYYIVSA-N 439.527 4.926 0 1 IJAF CC(C)(C)NCCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21 14974528 YKXSVQOUAZYKNL-UHFFFAOYSA-N 448.021 4.601 0 1 IJAF O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1[C@@H]1CCN(Cc2ccccc2)C1 27749492 DHJXRLMMADSDJP-HXUWFJFHSA-N 447.941 4.938 0 1 IJAF Cc1onc(-c2ccccc2)c1C(=O)NCCCN1CCC2(CCc3ccccc32)CC1 28569259 SGSDMRAOGDTNHU-UHFFFAOYSA-N 429.564 4.750 0 1 IJAF CC(C)(Oc1cccc(F)c1)[C@@H]1OC[C@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242416 ASWGNIDENBLKMB-QSUIMUHQSA-N 429.488 4.920 0 1 IJAF CC(C)(Oc1ccc(F)cc1)[C@H]1OC[C@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242628 GIBSMNWSGDDKDB-IDARDXEESA-N 429.488 4.920 0 1 IJAF C/C=C(\C)C(=O)N[C@@H]1CC2=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1O 38969376 VHUUFOJKTGMUTC-SYDZCELUSA-N 442.688 4.937 0 1 IJAF CCOC(=O)C[C@@H]1C(C(=O)OCC)=C(N)Oc2ccc(-c3cccc4ccccc34)cc21 43023787 CQKIOQRVOQLLHW-NRFANRHFSA-N 431.488 4.669 0 1 IJAF Cn1cnc(CCNC(=O)c2cccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)cc3)c2)c1 45323413 BEFNLXMKDNMWSZ-UHFFFAOYSA-N 439.494 4.742 0 1 IJAF Cc1ccc(-c2nc3c(NCc4ccc(F)cc4)ncnc3n2CC[C@@H]2CCCN2C)o1 82185757 XPJPUNWUPAXACA-IBGZPJMESA-N 434.519 4.630 0 1 IJAF COc1cc(OC)cc(/C(C)=C2\C(=O)N(Cc3cccnc3)C(=O)\C2=C\c2ccccc2)c1 101963243 WKOCVHQXYQALDF-XUFSTYSMSA-N 440.499 4.525 0 1 IJAF CCSc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@@H]2c1ccc2c(c1)OCO2 104038812 MCFYESMWQDSDOT-INIZCTEOSA-N 425.510 4.873 0 1 IJAF CCc1cccc(Cl)c1COc1ccc2c(c1)OCC21CCN(CCC(=O)O)CC1 113581601 DAZKRFSPLTXNPW-UHFFFAOYSA-N 429.944 4.682 0 1 IJAF Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc(CN4CCOCC4)cc3)cc12 114712534 DSMAFFRPZICHIW-UHFFFAOYSA-N 438.597 4.996 0 1 IJAF COc1ccc2ccn(CCn3cc(NC(=O)c4ncoc4-c4cccc(C)c4)cn3)c2c1 201519954 QSGDIIDNYHCWCV-UHFFFAOYSA-N 441.491 4.762 0 1 IJAF CCN1CCN(C(=O)c2cn(CC3CCCCC3)c3cc(Br)ccc23)CC1 204962211 MUZZUXKYRAUGMH-UHFFFAOYSA-N 432.406 4.762 0 1 IJAF CC[S@](=N)(=O)Cc1cc(F)cc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1 206903080 OAAHCIALZYFQLH-PMERELPUSA-N 436.459 4.880 0 1 IJAF CC(C)[C@H](CC(=O)[C@H]1Cc2ccccc2CN1)CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1 299834827 VQWPXINABBBYIC-NYQBVXPPSA-N 448.651 4.938 0 1 IJAF COC(=O)c1ccc2nc(C[C@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)[nH]c2c1 587069494 CALICKBCZCJAKC-KRWDZBQOSA-N 429.904 4.811 0 1 IJAF FC(F)(F)c1nn(CCc2nc3cccc(C(F)(F)F)c3[nH]2)cc1Br 587119080 VNXMECZBQSYZQL-UHFFFAOYSA-N 427.146 4.802 0 1 IJAF COc1cc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c2cc1Cl 587140092 GCMHQVAMTKYLSG-UHFFFAOYSA-N 449.866 4.971 0 1 IJAF CC(C)c1nn(-c2ccc(F)cc2)c2nc(C3CC3)cc(-c3nc4cnnc(O)c4[nH]3)c12 587168356 INBZWEASFACWNP-UHFFFAOYSA-N 429.459 4.599 0 1 IJAF COC(=O)CC[C@@H](C(=O)OC)c1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1 587363811 VVPXXNJSHPBCEG-QGZVFWFLSA-N 433.460 4.866 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1ccc(OC)c(COc4cccc(C=O)c4)c1)[C@@H](C2)C3=O 587443310 ODYKDRVNOMKLHA-HFZDXXHNSA-N 430.456 4.584 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)[C@@H](c2ccc(O)cc2)Oc2ccccc21 587485767 JVYIJQVQZQASDK-ZEQKJWHPSA-N 430.456 4.614 0 1 IJAF COP(=O)(C[C@@]1(COc2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3)OC 587532875 QHMITNQKYNCUKR-QHCPKHFHSA-N 430.437 4.834 0 1 IJAF Cc1cc(Br)cnc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587546681 PEZIXTNEENNEDS-DYESRHJHSA-N 426.266 4.735 0 1 IJAF CC(C)Oc1cccc([C@@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587595842 OVZZRDNTHJHQRP-ZEQKJWHPSA-N 448.471 4.901 0 1 IJAF CC[C@@]1(CC(=O)Oc2cccc(OC)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598959 CNQNQMJSASKGKP-DHLKQENFSA-N 434.444 4.507 0 1 IJAF O=C(O)c1ccccc1[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587608328 LBUVGPVYCWYRCK-KCWPFWIISA-N 438.435 4.996 0 1 IJAF Cc1nc([C@]2(C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccn12 587710091 QLKUUAJAWQWSEO-XTZNXHDOSA-N 442.254 4.884 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(c2ccc(F)c(F)c2)N1 587726267 WOSBZQOCHZOVIM-DGIBIBHMSA-N 428.248 4.509 0 1 IJAF COc1cccc([C@@]2([C@@H](C)CN(C)C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587739909 IJFYMUWENSRNNI-AYSMAOOMSA-N 435.381 4.572 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC3(CN(C(=O)OC(C)(C)C)C3)C2)N1 587772995 IPOWIRGGQBEBHA-YEJXKQKISA-N 439.369 4.739 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(N1)c1ccc(O)cc1Oc1cc(O)ccc12 587841246 MFQZLJHVSHHZHT-LLVKDONJSA-N 442.284 4.931 0 1 IJAF Cc1cc2c(cc1F)[C@@H](c1cn(-c3ccccc3)nc1-c1ccc3c(c1)OCO3)NCC2 962088428 FXAPSLPHMODSDG-SANMLTNESA-N 427.479 4.951 0 1 IJAF Nc1nc(Cl)c([C@@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)n1-c1ccccc1 962716704 VSXUFMCLAPIXDT-KXBFYZLASA-N 428.964 4.700 0 1 IJAF CCOC(=O)[C@H](C(C)C)[C@]1(Cc2ccccc2)NCCc2cc3cccc(OC)c3nc21 963054512 HRNAYKDDPXJZCU-HOFKKMOUSA-N 432.564 4.662 0 1 IJAF Cc1ccc(NCC[C@@]2(c3ccc4c(c3)OCO4)NCCc3c(C(=O)O)cccc32)cc1C 963125761 TYOGFGZYXUOWEY-MHZLTWQESA-N 444.531 4.622 0 1 IJAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@](c2ccccc2)(c2ccccc2-n2cccc2)N1 963239653 XWSPVVUTJXUIIE-WNJJXGMVSA-N 445.522 4.916 0 1 IJAF CC(C)OC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1 1772628623 FGUAQYXGDVSXPL-BWKNWUBXSA-N 427.972 4.533 0 1 IJAF O=C(Cn1nnc(-c2ccncc2)c1-c1ccccc1)Nc1ccc(-c2cccnc2)cc1 1772654435 GTWKJVBCZGEOMI-UHFFFAOYSA-N 432.487 4.708 0 1 IJAF Cc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1NC(=O)C1(c2nc[nH]c3nccc2-3)CC1 1857597045 LTGIXPXEEAJEBO-UHFFFAOYSA-N 445.910 4.794 0 1 IJAF CNCCc1ccc2c(c1)O[C@]1(C)C[C@@H]3c4cc(CCNC)ccc4OC(C)(C)[C@@H]3[C@@H]2C1 2356575653 VHFKOCJQBZGQMG-ZROLIBMPSA-N 434.624 4.810 0 1 IJAF CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C 2356673330 HDWDAAVLZGJPEN-FARQRJRTSA-N 434.661 4.733 0 1 IJAF COc1ccc(C2(C(=O)NC[C@H]3Cc4cccc(-c5cccnc5)c4O3)CCCC2)cc1 11969765 SPCNUAWQLXYNIV-HSZRJFAPSA-N 428.532 4.689 0 1 IJAF Cc1c(C)c2c(c(C)c1O)[C@@H](COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)C(C)(C)O2 25964137 LQLNCTJDKPCCRB-QZTJIDSGSA-N 441.549 4.545 0 1 IJAF Cc1c(Cl)cccc1N1CCN(CCCCCOc2ccc3c(c2)NC(=O)CC3)CC1 27731705 PWVDKFQTZNOMJZ-UHFFFAOYSA-N 442.003 4.904 0 1 IJAF O=C(N[C@@H]1CCCN(Cc2ccc3c(c2)OCO3)C1)c1cccc(Oc2ccccc2)c1 28463651 BSJQCVRBUNBBCJ-OAQYLSRUSA-N 430.504 4.602 0 1 IJAF CC(C)(O)c1cc(Nc2ccc(Cl)cc2Cl)ncc1C(=O)NCC1CCOCC1 40934169 CCPVRKRUYAMXAM-UHFFFAOYSA-N 438.355 4.516 0 1 IJAF O=C(O)c1cccc(-c2cnc(C(=O)[C@@H]3Cc4ccc(OCc5ccccc5)cc4C3)o2)n1 71319174 SXUITHQHTKWNKE-LJQANCHMSA-N 440.455 4.612 0 1 IJAF CN(C)c1ccc(-c2cc(C(=O)O)nc3c2c(-c2cccnc2)nn3-c2ccccc2)cc1 73223838 PUPPIEMSOLRATH-UHFFFAOYSA-N 435.487 4.914 0 1 IJAF COc1ccc(-c2nc3c(NCCCc4ccccc4)ncnc3n2C[C@H]2CCCO2)cc1 82179776 YSLDXNFDKLHUKI-JOCHJYFZSA-N 443.551 4.726 0 1 IJAF O=S1CCC([C@@H]2N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)CC1 84671839 DFCUYQJNXQZEGT-CIBNDCIUSA-N 430.577 4.645 0 1 IJAF O=C(N[C@@H]1CCC[C@H]1OCC1CCCC1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1 95597540 UBQYFOICFVDDTF-TZIWHRDSSA-N 445.991 4.942 0 1 IJAF Cc1ccc(CNC(=O)[C@H](CCO)N(C)CCCC(c2ccccc2)c2ccccc2)cc1 96915174 RYBSEJJKRWIQHV-NDEPHWFRSA-N 444.619 4.906 0 1 IJAF O=C(Nc1ccc2c(c1)OCO2)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(/C=C/c2ccccc2)cc1 100105883 VIJBDYLSFVMFRH-AZWVFHITSA-N 439.515 4.557 0 1 IJAF COc1cc([C@@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)OC[C@H]2CCCO2)ccc1O 104075619 AGWRCUTVMGORFF-ZHRRBRCNSA-N 441.524 4.567 0 1 IJAF 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COc1cc(Br)c([C@H](N)c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1OC 586974114 BJVDNZLFNCPSOV-HNNXBMFYSA-N 431.117 4.698 0 1 IJAF CCOc1cc(/C=C/c2nc3cccc(C(=O)OC)c3[nH]2)cc(Br)c1OC 586977356 FQLZYWFLDVQJMW-CMDGGOBGSA-N 431.286 4.690 0 1 IJAF CC(C)(C)OC(=O)NCc1nc(-c2nc3cc(Br)c(F)c(F)c3[nH]2)cs1 587014283 ODGGYDJJTFZJHT-UHFFFAOYSA-N 445.289 4.752 0 1 IJAF O=S(=O)(c1ccc2nc(-c3cc(-n4cccc4)ccc3Cl)[nH]c2c1)C(F)(F)F 587050501 ONKIGOXSMUSSCB-UHFFFAOYSA-N 425.819 4.968 0 1 IJAF CCOc1ccccc1[C@@](N)(c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1)C(F)(F)F 587093420 UIICYIJRBHTAAW-JOCHJYFZSA-N 441.457 4.558 0 1 IJAF FC(F)(F)c1cc(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)c(Br)cn1 587115260 PVNSQEMLCAYDGA-UHFFFAOYSA-N 446.536 4.820 0 1 IJAF COC(=O)c1cc(Br)c2[nH]c(/C=C\c3c(F)c(F)c(F)c(F)c3F)nc2c1 587131668 BCURCOSCCCMQAN-IHWYPQMZSA-N 447.157 4.978 0 1 IJAF CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1C[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336153 JHMZKAIFDUOTIJ-RDYKJVHLSA-N 439.483 4.658 0 1 IJAF COC(=O)[C@H](Oc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OC)c1ccccc1 587400381 NGPJLRMHZURHCS-ISKFKSNPSA-N 447.487 4.585 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1ccc(OC(F)(F)F)cc1Br)[C@@H](C2)C3=O 587423123 QZHGJRJFGLXHSW-YVEFUNNKSA-N 429.188 4.845 0 1 IJAF COC(=O)c1cc(F)cc(-c2ccccc2[C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587427496 IGPPKDMEFUECEB-RLWLMLJZSA-N 432.447 4.951 0 1 IJAF COc1cccc(COc2cc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)ccc2OC)c1 587445275 YGSMNSMMFMRGTB-IBVKSMDESA-N 432.472 4.780 0 1 IJAF O=C(CCC(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O)Nc1ccccc1Cl 587657530 XAEOXSMJUKWRSP-UHFFFAOYSA-N 449.869 4.915 0 1 IJAF CCOc1ccc(-c2nn(C(=O)NCc3ccccc3)c(=O)c3ccccc23)cc1OCC 587668539 DCWZJVIENNZTRX-UHFFFAOYSA-N 443.503 4.619 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(Br)ccc2N)N1 587679207 MPXACDJYUPGYRW-HUTHGQBESA-N 428.143 4.731 0 1 IJAF Cc1cccc(C(=O)N2CCC3(CC2)N[C@H](C)Cc2cc(Br)c(F)cc23)c1 587765046 BJHUXZLDXOJRJD-OAHLLOKOSA-N 431.349 4.562 0 1 IJAF CCCN1CCN(c2ccccc2[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1 587766475 NKXGZMPKXWUOIA-HJPURHCSSA-N 446.408 4.744 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OC(=O)c3cccnc3)cc2)N1 587770624 AWQDFEIKBYPUGK-LRTDBIEQSA-N 441.300 4.826 0 1 IJAF Cc1cc(C)nc(SC[C@@]2(C3CC3)N[C@@H](C)Cc3cc(Br)c(F)cc32)n1 587848760 XSRVRLRMBOCRES-RBZFPXEDSA-N 436.394 4.927 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cc(-c2ccco2)nc2c1c(C)nn2C 587871615 AHUUADKBYPBOLJ-UHFFFAOYSA-N 445.454 4.627 0 1 IJAF CCOc1cc(C(C)=O)c(OCC)n1-c1cc(C(=O)OC)c(Br)cc1Cl 587937501 SUYNNTKYPFWGCU-UHFFFAOYSA-N 444.709 4.680 0 1 IJAF COc1cccc([C@@]2(CCc3ccc(C)cc3C)N[C@H](C(=O)O)Cc3cc(F)ccc32)c1 962898060 MCHLMYDLQFFSKE-AHKZPQOWSA-N 433.523 4.926 0 1 IJAF Fc1cccc2c1[C@@H](c1sc(N3CCOCC3)nc1-c1ccccc1)N1CCC[C@H]1C2 963113246 QHOODCVPHILYTB-CVDCTZTESA-N 435.568 4.896 0 1 IJAF FC(F)(F)Oc1ccc(NC[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)cc1 1772626112 BPPYAKNDAZSIQO-HDJSIYSDSA-N 430.434 4.890 0 1 IJAF CC(C)[C@H]1/C(=C/C2CC2)N2C(=O)C[C@@H](c3ccccc3)N=C2N1Cc1ccc2c(c1)OCO2 203471754 WQZPZKVSZGTEKQ-JGMRLRPFSA-N 443.547 4.879 0 3 IJAF O=C(N[C@@H]1CCCC[C@H]1O)c1c(-c2ccccc2F)noc1-c1c(F)cccc1Cl 776978 OGWFRXZISNBGLO-IAGOWNOFSA-N 432.854 4.974 0 1 IJAF CC(C)CCNC(=O)c1ccc(N2CCC(Oc3cc(Cl)ccc3Cl)CC2)nn1 28655341 ZFQWVTMHAOIZRW-UHFFFAOYSA-N 437.371 4.607 0 1 IJAF COc1ccccc1NC(=O)[C@@H](Oc1cccc2sc(C(=N)N)cc12)c1ccccc1 45357398 GDNFCRISLXZPOR-QFIPXVFZSA-N 431.517 4.953 0 1 IJAF COc1ccc(NC(C)=O)cc1CN1CCC(=O)[C@@H](C(c2ccccc2)c2ccccc2)C1 72114518 KSPUFTHRXQCPKQ-VWLOTQADSA-N 442.559 4.877 0 1 IJAF O=C(O)c1cc2ccc(-n3c(S)nnc3-c3cccc(Br)c3)cc2s1 96273194 NJBRPEHRFVPKHR-UHFFFAOYSA-N 432.324 4.898 0 1 IJAF O[C@H]1C[C@@H]2CCCC[C@H]2C[C@@H]1N1CCC(c2ccccc2[125I])CC1 101519465 ZORGJQSIYWHYSL-VKIYWDNJSA-N 437.382 4.800 0 1 IJAF C[C@]12O[C@H](c3ccccc3)[C@H](c3ccccc3)N1C(=O)[C@]1(C(=O)OCc3ccccc3)C[C@@H]12 254111254 COQHVGKKFNVPQW-IOYNDRFLSA-N 439.511 4.807 0 1 IJAF C[C@@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)C[C@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 256433460 NCLLSOCDVMFDSK-BUDQBWIUSA-N 432.645 4.765 0 1 IJAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3ccc(C(C)=O)cc3[nH]1)C(=O)OC2 586915587 OGYOOSYEMVRGTI-WLRTZDKTSA-N 434.492 4.580 0 1 IJAF CCCCc1cc(=O)oc2cc(OCc3nc4cc5c(cc4[nH]3)OC(F)(F)O5)ccc12 586919231 XTAMDQSTUYBBIF-UHFFFAOYSA-N 428.391 4.912 0 1 IJAF FC1(F)Oc2cc3nc([C@H](c4ccc(Br)cc4)N4CCCC4)[nH]c3cc2O1 586983913 AOIJNHTUZVFUTL-KRWDZBQOSA-N 436.256 4.832 0 1 IJAF O=C1Nc2cc(Cl)ccc2S[C@H]1Cc1nc2cc(F)cc(Br)c2[nH]1 587042863 NQLZBMOLKJMAGF-ZDUSSCGKSA-N 426.698 4.773 0 1 IJAF COC(=O)c1cccc2[nH]c(-c3nn(C)c4nccc(-c5cccc(OC(F)F)c5)c34)nc12 587130023 CJQYFOYXANXSEJ-UHFFFAOYSA-N 449.417 4.567 0 1 IJAF CC1(C)Oc2ccc(C(=O)O)cc2[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587348639 DOTAFSPBERGZPR-OFVILXPXSA-N 434.419 4.655 0 1 IJAF COc1cccc(-c2cc(C3C(=O)CC(C)(C(=O)O)CC3=O)nc3c2oc2ccccc23)c1 587366317 NWKSEKZMCIIHEU-UHFFFAOYSA-N 443.455 4.763 0 1 IJAF COc1ccc(Br)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1O 587537354 DEQJTCBXSQMDKF-UTKZUKDTSA-N 443.249 4.572 0 1 IJAF 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Cc1c(-c2cc(C(=O)n3nc4cc3Oc3ccc(F)cc3-4)c3ccccc3n2)cnn1C 587876945 YIHBPMWTOHPANZ-UHFFFAOYSA-N 425.423 4.741 0 1 IJAF COC(=O)Cc1cc(OC)n(-c2ccc(Oc3ccc4c(c3)CCC4)c(F)c2)c1OC 587944286 CMUONGATKAUULL-UHFFFAOYSA-N 425.456 4.630 0 1 IJAF C[C@@H]1CN(C(=O)c2cc3ccccc3o2)CCN1C(=O)Nc1ccccc1Br 653822695 SQLDKAUKTRJIBP-CQSZACIVSA-N 442.313 4.574 0 1 IJAF C[C@@]1(c2occc2Br)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963192979 PYKCYSJRINZSLY-ZUZCIYMTSA-N 438.627 4.577 0 1 IJAF CCCN1[C@@H](C)Cc2ccccc2[C@@]12c1ccccc1C(=O)c1c(O)ccc(NC(C)=O)c12 963229059 MXIXBKQWKBPSJU-HPGBDJQBSA-N 440.543 4.844 0 1 IJAF CN1C(=O)S/C(=C\c2cc3c(-c4ccc(N)cc4)c[nH]c3cc2Br)C1=O 1857617318 YRCKFQLGCKZBPI-IDUWFGFVSA-N 428.311 4.846 0 1 IJAF CCCCN1CCN(c2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)C1=O 1857768038 OXBFBWXFXGUBPL-UHFFFAOYSA-N 442.368 4.836 0 1 IJAF C[C@H](C(=O)C1=NC[C@H](C)C1)[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@@]21C 2356385457 OENGBQNNEVGXFX-XJSSQBRVSA-N 427.629 4.583 0 1 IJAF C[C@H]1CCCC=C[C@H]2CC[C@@H](OC(=O)c3cccc(Br)c3)[C@@H](CC(=O)O1)O2 2356650400 CXNXZZJPLGLUHA-WQANXHIZSA-N 437.330 4.584 0 1 IJAF C[C@@H]1CCC[C@@H](NC(=O)c2ccc(CNC(=O)c3cccc(Br)c3)cc2)[C@@H]1C 9490563 VGSKOVAKCLWGQW-WHSLLNHNSA-N 443.385 4.934 0 1 IJAF CO[C@@H](C)c1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3 13530130 AQMQNHMJAJDOKG-HNNXBMFYSA-N 426.516 4.699 0 1 IJAF COc1cc(-n2cnc3cc(-c4ccccc4)ccc3c2=O)ccc1OCCN1CCCC1 34892300 NTAIJZUEDLLUEW-UHFFFAOYSA-N 441.531 4.536 0 1 IJAF CC(=O)c1cccc(NC(=O)NCCCN2C[C@H]3CC[C@@H]2[C@H](Cc2ccc(F)cc2)C3)c1 36351997 MKZSQKHBMZZFJJ-NIRIFSCTSA-N 437.559 4.883 0 1 IJAF CC(C)CNCCCC(=O)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 58569060 KXMFWBOCXIMJKH-VWLOTQADSA-N 428.020 4.599 0 1 IJAF CCN(CC)CCNC(=O)c1sc(-c2nc3ccccc3n2Cc2ccccc2)nc1C 66079207 SZFYOSXOOVVGDM-UHFFFAOYSA-N 447.608 4.588 0 1 IJAF COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)C=CC(C)(C)O3)C(C)(C)C)cc1OC 73166633 GNEKWHLLAXDSQC-UHFFFAOYSA-N 445.581 4.877 0 1 IJAF Cc1ccccc1-c1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCCCC2)co1 82068995 MITNBLMOPBQWIE-HSZRJFAPSA-N 445.563 4.688 0 1 IJAF CC(C)CNc1ncnc2c1nc(C1CCCCC1)n2CCCCOC(=O)C(F)(F)F 82177998 TVRFGPFCQSKJCP-UHFFFAOYSA-N 441.498 4.828 0 1 IJAF COc1cc(OC)c2c(=O)cc(-c3ccc(Br)cc3)oc2c1-c1ccnn1C 95586565 IKYFHDQEEZNMFA-UHFFFAOYSA-N 441.281 4.640 0 1 IJAF Cc1ccc(C(=O)CC(=O)c2cc(C(=O)CC(=O)c3ccc(C)cc3)c(O)cc2O)cc1 103148459 GXGBOLASNVZWGY-UHFFFAOYSA-N 430.456 4.626 0 1 IJAF O=C1CCc2cc(OCCCCN3CCN(c4cccc5sccc45)CC3)ccc2N1 115095602 VPHRLRRZHMPEBH-UHFFFAOYSA-N 435.593 4.767 0 1 IJAF Cc1cc(-c2cnn(CC(C)(C)C(=O)O)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 143278584 FACMCFLFVNCSDA-JOCHJYFZSA-N 430.426 4.748 0 1 IJAF COc1ccc(CN2C(=O)[C@H](C)C[C@@H]2c2c(OC)cccc2OC)cc1OC(F)(F)F 166841736 UDMJYJFTLGMXQQ-UKRRQHHQSA-N 439.430 4.721 0 1 IJAF COc1ccc(COc2ccc(Cn3nc(C)c(CC(=O)O)c3C)cc2)cc1C(F)(F)F 168950099 IRHYDGSADRBKCS-UHFFFAOYSA-N 448.441 4.782 0 1 IJAF O=C(CC(F)(F)F)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 169697185 VBNZKUKNBGOHDO-MAEOIBBWSA-N 440.506 4.612 0 1 IJAF Cc1cccc(C(=O)N2[C@H]3CC[C@H]2[C@H](Nc2ccc(C(F)(F)F)cn2)C3)c1-c1ncco1 221045947 UHZOJHWKZIPNJN-JQHSSLGASA-N 442.441 4.921 0 1 IJAF CNC(=O)c1ccc(-c2cc(F)c3ncc(Cc4ccc5ncccc5c4)n3c2)cc1OC 473126420 SVHVMOGGJNXSLT-UHFFFAOYSA-N 440.478 4.648 0 1 IJAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 586946118 RJBCPLYDYAZANF-UHFFFAOYSA-N 445.419 4.521 0 1 IJAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3cc(C)cc(Br)c3[nH]2)cc1 587040822 CJLDPVWCXNJJQH-KRWDZBQOSA-N 446.370 4.920 0 1 IJAF Cc1nc2ccc(OC(F)(F)F)cc2cc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 587121817 MCHPLANWXTWUHA-UHFFFAOYSA-N 442.441 4.817 0 1 IJAF CN(C)/C=C\[C@]1(c2cccnc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587331201 PTRIBZUPERTOBH-LATWDLLGSA-N 438.886 4.909 0 1 IJAF COc1ccc2cc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(OC)nc2c1 587585957 IZFFYNIFNIJISG-XUZZJYLKSA-N 429.428 4.661 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC[C@@]23CCN(C(=O)OC(C)(C)C)C3)N1 587774883 PZQIAYGYOZDLKJ-UBWHGVKJSA-N 439.369 4.739 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)C(=O)Nc1ccc(C)c(C)c1 587865262 ZNKOMCOUZMZWLV-UHFFFAOYSA-N 431.414 4.863 0 1 IJAF COc1cccc(-c2cc(O)cc(-c3nc4cc(I)cnc4[nH]3)c2)c1 587933093 JTCAQYMDUMOMKH-UHFFFAOYSA-N 443.244 4.611 0 1 IJAF CCOC(=O)c1cc(OCC)n(-c2cnc3cc(Br)ccc3c2)c1OCC 587938862 DXTJCTGGHSRDLR-UHFFFAOYSA-N 433.302 4.762 0 1 IJAF CC(C)NC(=O)c1cccc2nc(-c3ccc(COC(=O)c4cccc(O)c4)cc3)oc12 653834517 CSXPYNQMKZNRLN-UHFFFAOYSA-N 430.460 4.696 0 1 IJAF COc1cccc(C(=O)C[C@]2(C(F)F)c3cccc(F)c3CCN2[C@@H]2CCSC2)c1 962697051 HOKFWJRTSVZJJX-WAIKUNEKSA-N 435.511 4.931 0 1 IJAF Fc1ccc2c(c1)C[C@H]1CCCN1[C@H]2c1cnc(N2CCN(c3ccccc3)CC2)s1 963090246 IJOJWJMPAFYYGD-ZJSXRUAMSA-N 434.584 4.719 0 1 IJAF Cc1cc2nc(-c3ccc(Cn4nc(C)c(CC(=O)O)c4C)c(F)c3)[nH]c2cc1Cl 1772609223 WSGHUXLWJUCMBO-UHFFFAOYSA-N 426.879 4.820 0 1 IJAF CO[C@@H]1CC(=O)[C@@H]2[C@H]3C[C@H]4CC[C@@]56CC[C@H](Cc7ccccc7)[C@H]5C=CC[C@@]4([C@]12O)[C@@]36C 2356321836 YPWIFSMKBIWMAP-HDTHDXJPSA-N 432.604 4.973 0 1 IJAF CC1=C[C@H](CNC(=O)CCCC(=O)O)[C@H](C(C)C)C[C@H]1Cc1nc2cccc(C)c2[nH]1 2356623874 MLECKZPOWRGTQV-ZCNNSNEGSA-N 425.573 4.640 0 1 IJAF CC1(C)Oc2c(nc3c4c2C(=O)CC[C@]4(C)[C@]2(C)c4[nH]c5ccccc5c4C[C@H]2C3)[C@H]1O 2356841024 NDZADURMHLAAAV-LEJAJZFVSA-N 428.532 4.688 0 1 IJAF COc1ccc(NC(=O)[C@H]2Cc3c(-c4ccccc4Oc4ccccc4)ccnc3O2)cn1 61904471 MHEDQTSFARXPKE-HSZRJFAPSA-N 439.471 4.887 0 3 IJAF CCOC(=O)c1cccn1[C@H]1C(=O)N(Cc2ccc(Cl)nc2)c2ccc(Cl)cc21 206035248 LKNPCKKGVWKBLO-LJQANCHMSA-N 430.291 4.503 0 3 IJAF COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC(C)=O)C[C@H](C)[C@@H](C)C2 13436602 OVPHXTVCLYBRDV-KBPBESRZSA-N 444.524 4.693 0 1 IJAF biogenic CCc1nc2ccccc2n1[C@@H]1CCN(C(=O)c2cc3cc(Br)ccc3[nH]2)C1 14976959 ZMIYHYZENWWFRZ-MRXNPFEDSA-N 437.341 4.930 0 1 IJAF O=C1c2ccccc2CCCN1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1 40409372 UIFDNPUSYCXLPI-UHFFFAOYSA-N 446.422 4.984 0 1 IJAF CN(C)C[C@H](c1ccccc1)c1nnc2n1-c1ccccc1C(c1ccccc1Cl)=NC2 40503628 MTXJOBXVSXVLLV-OAQYLSRUSA-N 441.966 4.965 0 1 IJAF Cc1cc(N2CCN(CC3CCCCC3)CC2)nc(Nc2ccc(Br)cc2)n1 45191332 GCSDICHPWBBWMD-UHFFFAOYSA-N 444.421 4.993 0 1 IJAF Cc1cccc2c1[C@@H](CC(=O)O)CC21CCN(C(=O)NC2C3CC4CC(C3)CC2C4)CC1 45357782 RQGFSTVIFKBKGN-LMSJDQFCSA-N 436.596 4.825 0 1 IJAF O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3ccco3)n2)CC1 52584411 CCUGUSMEABKPDB-UHFFFAOYSA-N 445.897 4.868 0 1 IJAF Cc1ccccc1CNc1ncnc2c1nc(-c1cccs1)n2CC[C@H]1CCCN1C 82180333 TZISMTMLRPJAFD-LJQANCHMSA-N 432.597 4.960 0 1 IJAF O=C(CC1COC1)C[C@H]1CC[C@H](CCN2CCC(c3cccc4c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endogenous,in-man COc1ccccc1N1CCN(CCCCc2cn(-c3ccc4ccccc4c3)nn2)CC1 473101442 JNNUNYQLZKWFQJ-UHFFFAOYSA-N 441.579 4.574 0 1 IJAF Cc1ccc(C)c2[nH]c(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)nc12 586963788 PRELTQFXDSMOSF-UHFFFAOYSA-N 425.945 4.964 0 1 IJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)CC[C@H](N1C(=O)c2ccccc2C1=O)C3 587104179 DXPYMXOLTVZVTD-HNNXBMFYSA-N 430.463 4.600 0 1 IJAF Fc1ccc(-c2cn3c(Cc4nc5c(Br)ccnc5[nH]4)csc3n2)cc1 587165798 FSAQXVACLMCYBR-UHFFFAOYSA-N 428.290 4.827 0 1 IJAF O=C(O)CC[C@]1(c2ccc(Cl)cn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587331989 QLJXPJIVDWKZLC-JTHBVZDNSA-N 441.842 4.699 0 1 IJAF COc1cc(NC(C)=O)ccc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340323 VWPOGSZOZCOUEH-UKILVPOCSA-N 435.451 4.773 0 1 IJAF CCN(CC)C(=O)c1ccc(Br)cc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587377068 KTCYJSCEMOFRJA-LJQANCHMSA-N 431.330 4.528 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(I)=COc2ccccc21 587469210 LHEVHPHHHXWTTM-FQEVSTJZSA-N 448.256 4.874 0 1 IJAF COc1ccc([C@@]2(CCCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587600322 NWTHZQIUECLRCP-WIOPSUGQSA-N 434.444 4.513 0 1 IJAF O=C(O)Cc1c(-c2ccccc2Br)[nH]c2c1c(Br)cc1n[nH]cc12 587621450 UUOTUQAMEAHOMQ-UHFFFAOYSA-N 449.102 4.863 0 1 IJAF COC(=O)c1ncn(-c2c(-c3ccc(F)cc3)[nH]c3ccc(F)c(Cl)c23)c1C(=O)OC 587631061 WGQHNPJUKPRJOU-UHFFFAOYSA-N 445.809 4.525 0 1 IJAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1nc2cc3c(cc2s1)OCCO3 587656971 OGDQULKCOCVPPL-UHFFFAOYSA-N 449.438 4.712 0 1 IJAF O=C(c1cc(Br)c(Cl)o1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587657178 OZBOODGRLHNNGP-UHFFFAOYSA-N 447.647 4.900 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Br)cc(C=O)c2)N1 587675950 BXVQMKKQSBCULJ-HUTHGQBESA-N 427.111 4.787 0 1 IJAF CCn1nc(C)c([C@]2(C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C 587707012 RYTNAGMWXSLYJL-HUTHGQBESA-N 434.275 4.762 0 1 IJAF COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(OC)cc1SC 587848998 YLBXMJRPHJVNMX-GIGQVBGESA-N 426.351 4.951 0 1 IJAF CCOC(=O)C(=C1SCS1)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587854834 HEKLCWFCBDGWHB-XLFHBGCDSA-N 432.380 4.550 0 1 IJAF CCC(=O)Oc1cc2c(c(OC(=O)CC)c1)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/2 653835442 IQGMYQYBLFQIGF-BPLPYTOXSA-N 430.497 4.799 0 1 IJAF CCOC(=O)CCCC[C@@]1(c2ccccc2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962769615 SMFSARWWLHPHQD-REWPJTCUSA-N 433.470 4.699 0 1 IJAF COc1ccc(OC)c2c1C[C@@H]1c3cc(Cc4ccc5c(c4)CCO5)sc3CCN1C2 1857756299 PRCPDOAWBZBQQR-JOCHJYFZSA-N 433.573 4.947 0 1 IJAF N[C@@H](Cc1ccc(C(F)(F)F)cc1)c1csc(NC(=O)NCCc2ccccc2)n1 61904179 QIZOFAYTXRVSON-KRWDZBQOSA-N 434.487 4.769 0 3 IJAF CS(=O)(=O)c1ccc(Nc2nc([C@H](N)Cc3ccc(C(F)(F)F)cc3)cs2)cc1 61904507 RYNFYQXQEUYTFI-MRXNPFEDSA-N 441.500 4.552 0 3 IJAF CCOc1ccc(-c2onc(-c3ccccc3F)c2C(=O)N[C@@H](CO)[C@H](C)CC)cc1 775094 ZZRICRSHTUKWAU-QRWLVFNGSA-N 426.488 4.683 0 1 IJAF Cc1cc(C)c(NC(=O)[C@H](C)n2c(=O)cc(C)c3c(C)nn(-c4ccccc4)c32)c(C)c1 8605011 UPGUWOGKGKUMEB-FQEVSTJZSA-N 428.536 4.929 0 1 IJAF O=S(=O)(c1ccc(-c2cc(C(F)(F)F)no2)s1)N1CC[C@@H](c2ccccc2)C1 20581095 ZYOHMBNDXNBNKL-CYBMUJFWSA-N 428.457 4.600 0 1 IJAF CCC[C@@H](CC1(c2nnc(-c3ccc(=O)n(Cc4ccccc4)c3)o2)CCCC1)C(=O)O 34803309 QEPHHSAYCFTKNW-IBGZPJMESA-N 435.524 4.649 0 1 IJAF CNC(=O)CN1C(=O)OC2(CCN(C3CCCCCCCCC3)CC2)c2ccccc21 49033746 WCIVSVZBQLCKAD-UHFFFAOYSA-N 427.589 4.573 0 1 IJAF NCC[C@H](C(=O)Nc1ccc2[nH]nc(NC(=O)c3ccccc3)c2c1)c1cccc(Cl)c1 53683107 JDGOPNUGILVNJZ-IBGZPJMESA-N 447.926 4.540 0 1 IJAF in-vivo O=C(c1nccs1)N1CCC(N[C@@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 72184645 WHNRKEGQQWVYRC-IBGZPJMESA-N 446.498 4.541 0 1 IJAF COc1cc2c(cc1OC)C1=NN(C(=O)Nc3ccc(Cl)cc3)[C@@H](c3ccncc3)[C@@H]1C2 73166070 QVZVSRBQJWSPHO-XXBNENTESA-N 448.910 4.918 0 1 IJAF COc1ccc(-c2[nH][nH]c(=O)c2Cc2c(O)ccc3cc(Br)ccc23)cc1 169311774 KEOCVYMWSLOHAO-UHFFFAOYSA-N 425.282 4.591 0 1 IJAF Cn1c(=O)c2ccc(-c3cccnc3)cc2n2nc(-c3cccc(Br)c3)cc12 169350949 JWTPTLLLRLAKDN-UHFFFAOYSA-N 431.293 4.678 0 1 IJAF CC(C)CCOc1ccc(Br)cc1-c1nc2ccc(S(=O)(=O)O)cc2[nH]1 586982441 XYOZLJBMJXZJCH-UHFFFAOYSA-N 439.331 4.664 0 1 IJAF Cc1cnc(Cl)c2[nH]c([C@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)nc12 587140998 MBSFOOVGNCFWFC-AWEZNQCLSA-N 445.347 4.778 0 1 IJAF COC(=O)C[C@@]1(Cc2ccccc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587329769 FJYMTPIXWLDCCW-ILBGXUMGSA-N 438.426 4.574 0 1 IJAF CN(C)/C=C/[C@@]1(c2ccc3c(c2)OCO3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587331755 BUGXQIRLEYXSKS-XSHIGNNMSA-N 447.462 4.590 0 1 IJAF CCCc1c(O)ccc2c1O[C@](CC(=O)OC)(c1ccccc1Br)CC2=O 587456122 KZDWNYWBGYXJEK-OAQYLSRUSA-N 433.298 4.531 0 1 IJAF Cc1cc(Br)cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1O 587540547 PFGXZGJOZQVAOL-LAUBAEHRSA-N 427.250 4.872 0 1 IJAF CCOC(=O)C[C@@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587547732 NGTFKAXFPANHGS-QPPBQGQZSA-N 438.863 4.856 0 1 IJAF CCOc1ccc([C@@]2(/C=C/N(C)C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587569135 FFNSYICJKMXDLU-UXVRPSBDSA-N 431.488 4.723 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)C(F)(F)F)(c2cccs2)N1 587705790 NDROWUJJECTYFM-FVMDXXJSSA-N 436.268 4.949 0 1 IJAF CCOC(=O)[C@]1(c2ccc3c(c2)CCCC3)N[C@@H](C)Cc2ccc(F)c(Br)c21 587797142 LVYWXJPYHBKYLU-LFVRLGFBSA-N 446.360 4.808 0 1 IJAF CCOC(=O)CCC(=O)c1cccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587798977 QOQYWZWSRWTHQD-XMHCIUCPSA-N 448.332 4.738 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(C3CCCCC3)cc2)(C(O)O)N1 587827472 PKDBFTISAXVEFJ-FATZIPQQSA-N 448.376 4.724 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCC2OCCCO2)(c2ccccc2)N1 587835935 XWNPZVRQRUUOHS-NYHFZMIOSA-N 434.349 4.909 0 1 IJAF CCOC(=O)[C@@]1(c2ccc(SC)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587844665 LVGRDBKVRGXNEO-YUNKPMOVSA-N 438.362 4.651 0 1 IJAF COc1cc2cccc(OC)c2cc1[C@H]1c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962661481 HTLFYDYOLNUEQC-SHQCIBLASA-N 442.515 4.593 0 1 IJAF CCOc1ccc([C@@]2(c3cnccc3C)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962766901 PIOQTPHMJALETN-LADGPHEKSA-N 440.465 4.726 0 1 IJAF O=C1C[C@@H](c2ccccc2)C[C@@]2(C1)N[C@H](C(=O)O)Cc1ccc(Oc3ccc(O)cc3)cc12 962919087 AIZDHNUNKXVZGY-KAZGAHJFSA-N 443.499 4.516 0 1 IJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(C)CSCc1ccccc1 963137588 FQRFPOFCMGCFHR-IERDGZPVSA-N 434.583 4.538 0 1 IJAF N[C@H]1Cc2c(Cl)cccc2[C@]12NCCc1c2[nH]c2ccc(OCc3ccccc3)cc12 963819920 YVXGGJMVWNXRNU-AHWVRZQESA-N 429.951 4.673 0 1 IJAF COc1ccc(-c2c(CO)n(C)c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1 1857533931 OWOHTZWQNHIMQV-UHFFFAOYSA-N 437.499 4.535 0 1 IJAF COc1ccccc1-c1nc2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cn2n1 1857598740 AJRLPNQEEYUYEU-UHFFFAOYSA-N 443.385 4.948 0 1 IJAF COc1cccc(-c2cc(NC(=O)c3cn(C(C)=O)c4ccccc34)cc(C(=O)O)c2)c1 1857631750 SGVSTVDJEXNVNB-UHFFFAOYSA-N 428.444 4.928 0 1 IJAF COC(=O)C=C(OC)[C@H](C)[C@H](C=Cc1csc(-c2csc(CC(C)C)n2)n1)OC 2356617540 IREIUZIQIGYVOY-PBHICJAKSA-N 436.599 4.833 0 1 IJAF O=C(O)[C@H](Cc1ccccc1)NC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1 13470799 BEXCNILKPWVFGQ-SANMLTNESA-N 435.523 4.833 0 3 IJAF Cc1c(C(=O)NCc2ccc(F)cc2)sc(=O)n1Cc1ccc(Cl)c(Cl)c1 61930907 OTYICTLCDDWPMQ-UHFFFAOYSA-N 425.312 4.642 0 3 IJAF CC(C)CCCCN1C(=O)[C@@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21 12358370 YLRMGWBHSGYWBP-HSZRJFAPSA-N 425.525 4.703 0 1 IJAF COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(C[C@@H](C)N(C)C)C(=O)[C@@H]2C)cc1 13450791 QJKYHGAXHUSJEM-GPMSIDNRSA-N 434.502 4.973 0 1 IJAF CCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2ccccc21 13586246 QSOACFIAXDGTQW-UHFFFAOYSA-N 436.552 4.634 0 1 IJAF c1ccc(-c2ccc(Cn3c(-c4cscn4)nc4ccccc43)cc2)c(Cc2nnn[nH]2)c1 13652549 QWRWESMMVVFJHC-UHFFFAOYSA-N 449.543 4.979 0 1 IJAF CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3c4ccccc4C[C@@H]3O)nc21 26470921 IGBPZQWXZJHJON-RBUKOAKNSA-N 434.931 4.874 0 1 IJAF O=C(O)c1ccc(-n2ncc(C(=O)NC3C4CC5CC(C4)CC3C5)c2C2CCCC2)cc1 43197911 YKRNKUQRDVITDV-UHFFFAOYSA-N 433.552 4.783 0 1 IJAF Oc1nc(SCc2ccccc2)nc(Cc2ccccc2)c1I 49113544 RAGFMIPWSHYRIN-UHFFFAOYSA-N 434.302 4.670 0 1 IJAF COC(=O)C[C@H]1O[C@H](c2cccc(OC)c2OC)c2cc(Cl)ccc2-n2cccc21 60325186 UJDQRDHJTMCYOV-IFMALSPDSA-N 427.884 4.872 0 1 IJAF COc1cc2nc(NCCCCO)nc(NCc3cccc4ccccc34)c2cc1OC 82119767 XXIJLYJAAMIYCQ-UHFFFAOYSA-N 432.524 4.597 0 1 IJAF Cc1cccc(CCc2cc(=O)n3c(c2-c2c[nH]c4ccccc24)SC[C@H]3C(=O)O)c1 84708947 OIYBCIMQMXBNDY-NRFANRHFSA-N 430.529 4.822 0 1 IJAF COc1cc(N2Cc3ccc(-c4ccc(F)cc4)nc3C2=O)ccc1OCCN1CCCC1 95586755 LHHWWEWLONPSSU-UHFFFAOYSA-N 447.510 4.531 0 1 IJAF Cc1ccc(OCC(=O)N(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)C(C)C)cc1 95602540 IRZFDADBZDTNBT-UHFFFAOYSA-N 433.430 4.880 0 1 IJAF CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2coc3ccc(C)cc3c2=O)C2=C(O)CCCC2=N1 101471934 NCODQBRTUJNSGU-MWTRTKDXSA-N 449.503 4.632 0 1 IJAF COc1ccc([C@H]2/C(=C(\O)OC3CCCCC3)C(C)=Nc3ncnn32)cc1Br 103531194 ZFDBRMBSDQMITC-GHNGSUTGSA-N 447.333 4.864 0 1 IJAF O=C(NCCO)c1cccc(-c2cccc3c2O[C@H](Cc2cccc(C(F)(F)F)c2)C3)c1 117309798 CDBGSOVIFIVWME-OAQYLSRUSA-N 441.449 4.641 0 1 IJAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1ccccc12 136885356 HDZKBOLRHMPBRI-OTNCWRBYSA-N 448.906 4.655 0 1 IJAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)c1ccccc1 261129185 KTBHNUYISHHNFW-JKIUYZKVSA-N 434.580 4.974 0 1 IJAF CC(=O)Nc1c(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cnn1-c1ccccc1 473248213 LWEBIDWKBPXTAV-UHFFFAOYSA-N 437.912 4.860 0 1 IJAF Nc1cc(Br)cc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1O 586984296 JEGNOVLMOZLDRY-UHFFFAOYSA-N 433.261 4.869 0 1 IJAF CC[C@H]1CCc2c(sc3nc(-c4ccc(-c5nc6ncc[nH]c-6n5)cc4)nc(O)c23)C1 587038130 LDCDAZOQRJEOFK-LBPRGKRZSA-N 428.521 4.864 0 1 IJAF N[C@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2cccc(I)c2[nH]1 587078747 AVSBGECZXJMJPB-CYBMUJFWSA-N 436.684 4.545 0 1 IJAF FC(F)COc1cccc(-c2nc3c(Br)cc(OC(F)(F)F)cc3[nH]2)n1 587122059 BHQVTRDRPQWPGM-UHFFFAOYSA-N 438.150 4.930 0 1 IJAF CCOC(=O)c1ccc2nc(-c3ccccc3OCC(=O)Nc3ccccc3F)[nH]c2c1 587154181 LZUXOIRHVKCPID-UHFFFAOYSA-N 433.439 4.563 0 1 IJAF CCCc1nc(-c2nc3cc(-c4ccc(N)c(N)c4)ccc3[nH]2)nn1-c1ccccc1F 587157100 VWLGCFHKXQGTCI-UHFFFAOYSA-N 427.487 4.734 0 1 IJAF COc1cc(F)ccc1-c1cccc(Cc2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)c1 587159176 LEPVUSRXMRTXOF-UHFFFAOYSA-N 442.494 4.724 0 1 IJAF CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2ccc(Br)c(O)c2[nH]1 587198855 SXUGEMFUVDOZBV-UHFFFAOYSA-N 437.297 4.557 0 1 IJAF O=C1c2ccc(O)cc2O[C@](Cc2ccccc2)([C@@H]2CCCNC2)[C@H]1c1ccc(F)cc1 587344160 GCMNKTCIOHHQHX-ZBKJKTKLSA-N 431.507 4.871 0 1 IJAF CCCc1c(O)ccc2c1O[C@](CCC(=O)O)(c1ccccc1Br)CC2=O 587456246 LMMHLRVFGRICDS-NRFANRHFSA-N 433.298 4.833 0 1 IJAF Cc1cc(=O)oc2cc(OC[C@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)ccc12 587613958 ZROZCPIEHKGANF-BVAGGSTKSA-N 444.439 4.606 0 1 IJAF CC(C)(C)OC(=O)NCc1[nH]c2c(c(Br)cc3n[nH]cc32)c1-c1ccncc1 587623528 VHEVBIOJEZYRIO-UHFFFAOYSA-N 442.317 4.893 0 1 IJAF COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1ccnc1C 587752769 FTGIXNYVMGYAHK-WHEQGISXSA-N 444.348 4.774 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(N(C)C)nc3ccccc3c2O)N1 587757405 UTMBKFSXBQLRED-NSPYISDASA-N 430.321 4.532 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)COc1ccccc1C(F)(F)F 587868611 PRVVAKUDWJETAI-UHFFFAOYSA-N 445.319 4.711 0 1 IJAF CC(=O)NC1(c2ccccc2)CCN(CC(=O)Nc2ccccc2Oc2ccccc2)CC1 621476058 APKYFOBIYAQAOH-UHFFFAOYSA-N 443.547 4.545 0 1 IJAF CNC(=O)c1cc(Oc2ccc3nc(NC(=O)Nc4ccc(F)cc4)sc3c2)ccn1 653848927 KLTZEBRIHWMBKH-UHFFFAOYSA-N 437.456 4.626 0 1 IJAF C[C@H]1CCCCN1C(=O)C[C@@]1(C)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961782724 ZOPINCRMNZKVGR-QYBDOPJKSA-N 441.616 4.844 0 1 IJAF CN1C(=O)C[C@@H]2CN[C@](c3ccc(Cl)cc3)([C@@H]3CCCC[C@H]3C(=O)O)c3cccc1c32 963037570 YDEPXJBMWSFYCU-XEGFSMQDSA-N 438.955 4.528 0 1 IJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(c1cc(C)cc(C)c1)[C@@H]1CCCC[C@H]1C(=O)O 963632038 DYIAFLLXHMVNEL-DNOJHGRISA-N 437.580 4.989 0 1 IJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(C)c1ccc(O)cc1C 963854384 PWAJFNMELZJBHA-CJAUYULYSA-N 425.525 4.909 0 1 IJAF COc1ccc(OC[C@H]2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(N)c2)cc1 1772637208 DZRXFZKZEKFBPO-SANMLTNESA-N 446.547 4.883 0 1 IJAF CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCN(CC)C2 1857585166 OBWAPUXVRYEFEQ-AWEZNQCLSA-N 443.642 4.515 0 1 IJAF COc1ccc(CN2CCC(CCC(=O)c3cc(Cl)c(N)cc3OC)CC2)cc1O 1857615272 YWZXQPUTUAXEKS-UHFFFAOYSA-N 432.948 4.520 0 1 IJAF Cc1ccc(N(C(=O)c2sc(C)nc2C)[C@@H](C(=O)NC(C)(C)C)c2ccncc2)cc1 12645542 AAGQCZZVRMYKAD-HXUWFJFHSA-N 436.581 4.766 0 3 IJAF CC(=O)Nc1ccc(-c2ccnc3c2C[C@@](C)(C(=O)Nc2ccc(F)c(Cl)c2)O3)cc1 61929772 MMSHXMBHLSWLBW-QHCPKHFHSA-N 439.874 4.832 0 3 IJAF CCN1C[C@H](O)C[C@H]1CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 29125571 CKDGVAVJJRTDRW-BJKOFHAPSA-N 448.586 4.517 0 1 IJAF C[C@H]1c2ccoc2C[C@H]2[C@H]1[C@@H](OC(=O)c1ccccc1)[C@@H](O)[C@@]1(O)C(C)(C)CCC[C@]21C 36410400 FWMYDXJJKFZPHW-WVTZLOSNSA-N 438.564 4.719 0 1 IJAF COc1ccc(CN2CCN([C@@H](c3ccccc3)[C@H](O)c3ccc(Cl)cc3)CC2)cc1 39238986 WUGJVBVRYOODFP-IZZNHLLZSA-N 436.983 4.941 0 1 IJAF NC(=S)Nc1cccc(OCCCCCN2CCN(c3ccc(Cl)cc3)C2=S)c1 45290158 ZYSVCRHPKMZZGD-UHFFFAOYSA-N 449.045 4.652 0 1 IJAF COC(=O)[C@H](C)[C@H](O)CC[C@](C)(O)CCC[C@@H](C)CCC(=O)C(C)(C)CCCC(C)=O 59205836 XKGRANJMUQHPIW-GUQHISFFSA-N 442.637 4.629 0 1 IJAF biogenic COc1cc2nc(NC[C@H]3CCCO3)nc(NCCCCc3ccccc3)c2cc1OC 82129919 PEGUBVDPPFOSOX-LJQANCHMSA-N 436.556 4.673 0 1 IJAF CCCCN(CCCC)Cc1cn([C@@H]2CCCC[C@@H]2OC(=O)COc2ccccc2)nn1 82159841 IVMGEQGVQJWUQJ-RPWUZVMVSA-N 442.604 4.786 0 1 IJAF Cc1ccccc1CNc1ncnc2c1nc(CCc1ccccc1)n2C[C@@H]1CCCO1 82180368 OPJWMOORMLWLAZ-QFIPXVFZSA-N 427.552 4.711 0 1 IJAF CCOC(=O)[C@@H]1CCCN(c2cc(C(F)(F)F)nc3ccc(Br)cc23)C1 102388677 LVSMUCKODGSAFF-LLVKDONJSA-N 431.252 4.796 0 1 IJAF COCCOc1ccc2cc1CN(C)C/C=C\CCOc1cccc(c1)-c1ccnc(n1)N2 137301456 PHIBUDNSTRRWNP-ARJAWSKDSA-N 446.551 4.683 0 1 IJAF COc1ccc(-c2sc(C(=O)O)cc2-c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-] 137967597 HYSMWIPMNJPZRN-UHFFFAOYSA-N 445.449 4.723 0 1 IJAF COC(=O)/C=C/[C@H]1[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@H]2CC[C@@H]1N2C 169364119 DGPKJAKNLKTHID-DRIIEBEMSA-N 427.491 4.651 0 1 IJAF CC(C)n1c(NC2CCCCC2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21 198996968 IDRLVNWZKKHTGY-UHFFFAOYSA-N 448.619 4.647 0 1 IJAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@]3(C)[C@@H]1[C@H]2C 299872641 QOLRLLFJMZLYQJ-DLVHXHHXSA-N 430.629 4.973 0 1 IJAF CN(CCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccoc1)c1ccccc1 299883181 QXCZPFWQOLRNHD-JTHBVZDNSA-N 437.927 4.668 0 1 IJAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2cc(Cl)c(F)c(F)c2[nH]1 586984706 OWOVVSABZYCZFB-ZDUSSCGKSA-N 428.664 4.677 0 1 IJAF CN(C(=O)OC(C)(C)C)[C@H]1CCc2nc3ccc(O)c4c3c(c2C1)-c1ccccc1C4=O 586989115 XJMBCJCRFSNLNP-AWEZNQCLSA-N 430.504 4.876 0 1 IJAF C[C@@]1(c2cn(CCN)c3ccccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587343823 VNTDASDTZDUADT-AHWVRZQESA-N 430.479 4.719 0 1 IJAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(OCC(=O)Nc4ccccc4C)cc1)[C@@H](C2)C3=O 587431827 HOJAKPXNJGTGOU-IDISGSTGSA-N 443.499 4.684 0 1 IJAF COC(=O)c1cc(Br)c(O)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587499721 ONXIIWNXXXAZOU-SFHVURJKSA-N 431.282 4.527 0 1 IJAF O=C1c2ccccc2[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2c(O)cccc21 587606224 CZLJPHUJABWKTD-WNCULLNHSA-N 436.419 4.548 0 1 IJAF CCOc1ccc(-c2nn(C(=O)c3cccc(C)c3)c(=O)c3ccccc23)cc1OCC 587668788 DKFAJPBWLKKVPW-UHFFFAOYSA-N 428.488 4.858 0 1 IJAF COc1cc(Br)cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587681223 RCSSFFLSNOHVGZ-XYZCENFISA-N 429.127 4.983 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccnc(NC(=O)OC(C)(C)C)c2)N1 587744328 RTJFAAJOWBWBAC-ADLMAVQZSA-N 436.325 4.954 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(CCN(C)C)c3ccccc23)N1 587757509 OFKSLIFTSATDQN-PEBXRYMYSA-N 430.365 4.728 0 1 IJAF CC(C)N1C=C(C(=O)O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587773541 ZKUIWVXEYRYEGN-MCMMXHMISA-N 445.332 4.563 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1nccc(-c2cn(CC)nc2C)n1 587866396 ZXXRLMBLGWTTPO-UHFFFAOYSA-N 442.445 4.939 0 1 IJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(OCC(=O)Nc3nccs3)cc2)N1 962956758 SJDZAFDXAAAEMS-ZHRRBRCNSA-N 432.549 4.656 0 1 IJAF COc1ccc([C@]2(c3c(N)sc4c3CCC4)N[C@H]3CC[C@H]3c3ccc(OC)cc32)cc1 962999437 YDXHKEHQHGIXHA-NHZRIVAWSA-N 432.589 4.977 0 1 IJAF COc1ccc(-c2nc3sccn3c2C(=O)c2cn(-c3ccc(Cl)cc3)nn2)cc1 1857556165 JWRGQBBGRGODLB-UHFFFAOYSA-N 435.896 4.537 0 1 IJAF C[C@@H](Nc1ncnc2[nH]cc(-c3ccc(F)c(CNCCN(C)C)c3)c12)c1ccccc1 1857744398 MLTUNAUEABKKLZ-QGZVFWFLSA-N 432.547 4.588 0 1 IJAF Oc1cccc(-c2cn(-c3ccc(-n4nc(C(F)(F)F)cc4C(F)(F)F)cc3)nn2)c1 1857760155 IGJRSPPKKUWDTL-UHFFFAOYSA-N 439.319 4.863 0 1 IJAF CC=C(C)C(=O)N[C@@H]1C=C2CC[C@H]3[C@@H]4CC=C([C@@H](C)N(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1O 2356629851 SFKQLDFGZQMCLQ-DPXAHVNHSA-N 440.672 4.857 0 1 IJAF CN(CCc1ccccc1)C(=O)Cn1cc(C(=O)O)c2c(OCc3ccccc3)cccc21 13758690 PWCPJKIYPSJPPM-UHFFFAOYSA-N 442.515 4.620 0 1 IJAF CS(=O)(=O)c1ccc(-c2[nH]c(-c3ccc(S(C)(=O)=O)cc3)c3c2[C@H]2CC[C@@H]3C2)cc1 13835388 VXEYXROSIMOFIS-CALCHBBNSA-N 441.574 4.520 0 1 IJAF C[C@H]1C[C@H](N(C(=O)/C=C/C(=O)O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1 49034334 FCEVNEIFHZUWND-MVZCXOPHSA-N 440.499 4.841 0 1 IJAF CC(=O)N1CCc2ccc(C(=O)CCCN(C)Cc3cccc4ccccc34)cc2CC1 73196634 OEQJLAZZFWGUFQ-UHFFFAOYSA-N 428.576 4.882 0 1 IJAF COCCCNc1ncc(C(=O)N(Cc2ccccc2)C(C)C)c(-c2ccccc2F)n1 82159634 AYGLCSRYYNTMGD-UHFFFAOYSA-N 436.531 4.782 0 1 IJAF CCc1ccc(S(=O)(=O)n2ccc3c(Cl)cccc32)cc1NC1CCN(C)CC1 95574507 XBFJMGRBXJCCJY-UHFFFAOYSA-N 431.989 4.600 0 1 IJAF Fc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc4c(c3)CCNCC4)nc12 96169775 XMQPVAXAFMQRDV-UHFFFAOYSA-N 441.432 4.986 0 1 IJAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN(C)C 145221410 MJLGATKKRYTQPD-SOFYXZRVSA-N 447.873 4.528 0 1 IJAF COCc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccccc2)cc1 169695645 DADQYROIESRPBD-DQEYMECFSA-N 441.527 4.998 0 1 IJAF CCn1c(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)cc2)cc2ccc(F)cc21 169703194 PCBMMDJKRWGOKR-UHFFFAOYSA-N 448.498 4.541 0 1 IJAF O=N[C@H]1C(=O)N(Cc2cc(F)cc3c2OCOC3)c2cccc(CCc3ccccc3)c21 169722164 YEKJDXYMLGTMJG-HSZRJFAPSA-N 432.451 4.832 0 1 IJAF CC[C@H](C)C(=O)O[C@H]1[C@H](OC(=O)[C@@H](C)CC)c2c(ccc3ccc(=O)oc23)OC1(C)C 253683595 CAVRWRXTYNDIPD-FWSJURHISA-N 430.497 4.552 0 1 IJAF Cc1cc(C(=O)N2CC[C@]3(C[C@H](C)N(C(=O)OCC(C)(C)C)C3)C[C@@H]2C)cc2c[nH]nc12 473147550 FSHHIYCYKBYPLX-DPOKWSEZSA-N 440.588 4.759 0 1 IJAF C[C@@H]1CCCc2sc(-n3cccc3)c(-c3nc4c(S(=O)(=O)N(C)C)cccc4[nH]3)c21 587031902 BWUCFTGFQIIORS-CQSZACIVSA-N 440.594 4.772 0 1 IJAF Cc1nc([C@@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2cnncc2[nH]1 587117631 HGHABPJYUUNTCK-VIFPVBQESA-N 433.463 4.681 0 1 IJAF COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(OC)c1OC(=O)OC(C)(C)C 587401410 XOTMCGWATZYVHZ-KRWDZBQOSA-N 429.469 4.615 0 1 IJAF COc1cc2c3c(c1)O[C@@]1(CCCCC14CCN(C(=O)OC(C)(C)C)CC4)[C@@H](C2)C3=O 587445004 SYQOZBPWXUXFPL-BVZFJXPGSA-N 427.541 4.773 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C=COc1ccc(Br)cc12 587548108 SAPVXUBSBBIAIA-KNQAVFIVSA-N 437.245 4.918 0 1 IJAF Cc1c([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)nnn1-c1cccc(Cl)c1 587700835 MOKCTFIBKQIYBE-YBTHPKLGSA-N 449.755 4.928 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(N(C)C)nc3ccccc3c2O)N1 587757408 UTMBKFSXBQLRED-WLRWDXFRSA-N 430.321 4.532 0 1 IJAF COc1cc(OC)c([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C(C)=O 587807868 OIHIPRSDIUMGIW-FIKIJFGZSA-N 436.321 4.606 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)[C@H]2C(=O)C(C)(C)C 587823294 OWYGGSMEUKYJJZ-VIQGIDMASA-N 444.344 4.794 0 1 IJAF CC(C)CS(=O)(=O)c1cccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587848267 HTZBORDTHSGXCM-ZUOKHONESA-N 440.378 4.642 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](C2=C(c3ccccc3)N3CCN=C3S2)N1 587854753 GTEJKBVPJVPGMO-KPZWWZAWSA-N 444.373 4.951 0 1 IJAF COC(=O)c1sc2ncc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cc2c1C 587856508 IETOMBLFGPLSRB-VVVCHXIZSA-N 449.345 4.917 0 1 IJAF O=C(Nc1nccs1)N1CCC(c2nc(C3=NO[C@H](c4ccccc4)C3)cs2)CC1 653848617 ABHKOTMFSBTGPY-SFHVURJKSA-N 439.566 4.877 0 1 IJAF C[C@@]1(c2sc(-c3ccccc3)cc2N)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962645148 UWDMAKCMBKTMHD-YCRPNKLZSA-N 448.466 4.758 0 1 IJAF C=CN1CCCC[C@@H]([C@]2(c3cccnc3)c3ccsc3CCN2Cc2ccco2)C1=O 962705092 JTRNEHZJUDBIMU-RDGATRHJSA-N 433.577 4.810 0 1 IJAF COc1cccc2c3c(cnc12)CCN[C@@]31C[C@H](NC(=O)C2CCCCC2)c2ccsc21 963053027 FXBITWWWSQTAQH-FNZWTVRRSA-N 447.604 4.836 0 1 IJAF CCCn1c([C@@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)nc2ccccc21 963198972 VGIFNIVEDLMMDI-FUHWJXTLSA-N 437.849 4.807 0 1 IJAF O=C(NC1CCCC1)[C@H](c1ccc(F)cc1)N1CCC(O)(c2ccc(Cl)cc2)CC1 95602009 UPNRNXUGDWDXTN-QFIPXVFZSA-N 430.951 4.563 0 3 IJAF CC[C@H](C(=O)Nc1ccc(C(C)=O)cc1)n1c(C)c2cnn(-c3ccccc3)c(=O)c2c1C 8611437 XILSVLNWBWNSCY-HSZRJFAPSA-N 442.519 4.596 0 1 IJAF COc1ccccc1CNC(=O)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F 28645307 FZABMASTLFDQOL-UHFFFAOYSA-N 436.821 4.831 0 1 IJAF Nc1ncc2c(n1)c(-c1cc(-c3cc4ccccc4s3)c3[nH]ncc3c1)cn2CCCO 45336692 HWXHSZQIVLBJNL-UHFFFAOYSA-N 440.532 4.821 0 1 IJAF O=C(Nc1nonc1NC(=O)c1ccccc1C(F)(F)F)c1ccccc1C(F)(F)F 45339279 DLGBOAPSYKAXGR-UHFFFAOYSA-N 444.291 4.612 0 1 IJAF Cc1cc(N)c2cc(NC(=O)CCc3ccccc3OC(=O)c3ccccc3)ccc2n1 103236415 BNHFCBNFRCYXGE-UHFFFAOYSA-N 425.488 4.916 0 1 IJAF O=C(NCC1(CO)CCCC1)c1nc2c(-c3ccccc3)cccc2n1CC(F)(F)F 103269049 JXFLIWOJWBXXDQ-UHFFFAOYSA-N 431.458 4.548 0 1 IJAF COc1cc([C@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)N2CCCCC2)cc(Cl)c1O 103539671 DLAOAZNYOIMLJF-HXUWFJFHSA-N 430.932 4.875 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@](C)(O)CO2 255244722 NHBDEADLHQSGDF-OONCHKKTSA-N 430.629 4.829 0 1 IJAF CN(C)S(=O)(=O)c1cccc2[nH]c(-c3ccc(OCc4cccc(Cl)c4)cc3)nc12 587071781 RIRQYDFRXVQWKV-UHFFFAOYSA-N 441.940 4.713 0 1 IJAF Cc1ccnc2[nH]c(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)nc12 587088397 MPAPWSFUGVERLV-NAZSJPOASA-N 444.366 4.668 0 1 IJAF COc1cc2nc([C@@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)[nH]c2cc1F 587141338 PMJZHWPNKPTGIC-QGZVFWFLSA-N 443.903 4.569 0 1 IJAF O=C(c1cc(-c2ccc(F)cc2)on1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656049 VBVTVSPNRDEPEN-UHFFFAOYSA-N 447.372 4.824 0 1 IJAF CCOC(=O)[C@@]1(c2ccc(F)c(Cl)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587719762 QOEHHVGEUYEHSF-OVWNDWIMSA-N 444.703 4.722 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C\N(C)C)([C@@H](C)Oc2ccccc2)N1 587742844 UGPPHWYITWMHIO-APLHKLJESA-N 433.365 4.861 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@H](NC(=O)OC(C)(C)C)C2)N1 587746410 ZMWBPUCMBGPESG-TUXXCZFBSA-N 427.358 4.785 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](COc2ccc(C(=O)O)cc2)(C2CC2)N1 587791206 JEJBFIBSKRJUTB-XUSGNXJCSA-N 434.305 4.505 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](C2=C(c3ccccc3)N3CCN=C3S2)N1 587854356 DNHCOOGCHAYUCB-SGTLLEGYSA-N 444.373 4.951 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@@H]1CCN(Cc2ccccc2)C1 587863949 UOHFOLQZFOUJOH-QGZVFWFLSA-N 429.442 4.740 0 1 IJAF O=C(O)c1ccc(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)c(Cl)c1 621476420 SHJIWFQRPLDGGV-UHFFFAOYSA-N 430.641 4.755 0 1 IJAF Cn1cccc1CN1CCc2sccc2[C@@]12CCC[C@H](N1C(=O)c3ccccc3C1=O)C2 962398948 OLCASUODOOBVNT-QYBDOPJKSA-N 445.588 4.579 0 1 IJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@](CC(=O)Nc2cccc(OC)c2)(c2cccnc2)N1 962951999 PPKWVAOFRBHVEX-PPHZAIPVSA-N 440.547 4.768 0 1 IJAF COc1cc(C(=O)c2cn(-c3ccccc3)cc2-c2ccc(N)cc2)cc(OC)c1OC 1857583628 SUUOTJKMPCFJPL-UHFFFAOYSA-N 428.488 4.983 0 1 IJAF Nc1nc(N)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)c(COCc2ccccc2)n1 14970747 PYMAUABSKWWTGR-UHFFFAOYSA-N 440.507 4.669 0 1 IJAF CCCc1cc(=O)oc2c(C)c(OC(=O)[C@H](NC(=O)OC(C)(C)C)[C@H](C)CC)ccc12 16042636 ZTGBVQGVOWZSFF-JLTOFOAXSA-N 431.529 4.899 0 1 IJAF biogenic COCCCCCCCCCCC/C=C1\C[C@@](CO)(COC(=O)C(C)(C)C)OC1=O 45357487 HWOTYWFGWFKONL-NAENUDGNSA-N 426.594 4.728 0 1 IJAF CN(C)CCOc1ccc([C@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1 49089696 RBBNVYUJSNUMKA-HHHXNRCGSA-N 445.515 4.865 0 1 IJAF CN(C)CCCOc1cc2c(c(-c3ccc(Nc4nc5ccccc5o4)cc3)c1)CNC2=O 63540087 DZGATJHVQUFYSK-UHFFFAOYSA-N 442.519 4.812 0 1 IJAF CN1CCC[C@H]1CCn1c(-c2cccnc2)nc2c(NCc3cccc(Cl)c3)ncnc21 82181217 QWXAZIBCEWNURM-FQEVSTJZSA-N 447.974 4.638 0 1 IJAF Nc1c2c(nc3c1[C@H](c1ccc4c(c1)OCO4)c1c(c4ccccc4oc1=O)O3)CCCC2 96284157 YXYRFCNQLNNOST-FQEVSTJZSA-N 440.455 4.664 0 1 IJAF c1ccc(-c2csc3ncnc(N4CCC(CN5CC[C@@H](N6CCCC6)C5)CC4)c23)cc1 146388825 FSNHBONVLSYMPK-JOCHJYFZSA-N 447.652 4.745 0 1 IJAF COc1cccc(OC)c1[C@H]1C[C@H](C)C(=O)N1Cc1ccc(OC(F)(F)F)c(F)c1 167318765 VVSRDQVMSLZZIY-SWLSCSKDSA-N 427.394 4.851 0 1 IJAF O=C(O[C@H](Cn1ccnc1)c1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1 169352601 STEKVBCDKBFAFO-OAQYLSRUSA-N 445.350 4.890 0 1 IJAF CC[C@@H](C)CNC(=O)c1ccnc(-c2ccc(CN3CCC(N4CCCC4)CC3)cc2)c1 206766942 QKCHZTHCIFLULM-OAQYLSRUSA-N 434.628 4.585 0 1 IJAF C/C=C(/C)C(=O)O[C@@H]1c2c(C)coc2C[C@@]23O[C@@H]2C[C@H](OC(=O)/C(C)=C/C)[C@@H](C)[C@@]13C 238761765 XCQYIXISDRZOBS-MOFNZZNRSA-N 428.525 4.756 0 1 IJAF COCCOc1ccc2cc1CN(C)CC=CCCOc1cccc(c1)-c1ccnc(n1)N2 254135410 PHIBUDNSTRRWNP-UHFFFAOYSA-N 446.551 4.683 0 1 IJAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 255243097 NCLLSOCDVMFDSK-WSORYGKISA-N 432.645 4.765 0 1 IJAF COc1ccc(-c2cc3c4c(Br)cccc4n(C(C)=O)c3nn2)cc1OC 299827700 QOLKSUHYBBCSKA-UHFFFAOYSA-N 426.270 4.691 0 1 IJAF CCCCCCC1=NO[C@H](c2cccc3ccccc23)[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299885251 VDPWTGVAXQEPIS-DCEDVJGZSA-N 435.568 4.591 0 1 IJAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Cl)nc(Cl)c2[nH]1 586939850 XUTPXBFIJXZNEP-ZDUSSCGKSA-N 433.748 4.594 0 1 IJAF COc1ccc2nc(CSc3nnc(-c4ccccc4F)n3-c3ccccc3)[nH]c2n1 587153535 UGQQPTSWUSTTNG-UHFFFAOYSA-N 432.484 4.646 0 1 IJAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 587202529 JAWUKYAMVULRPK-OAHLLOKOSA-N 441.793 4.677 0 1 IJAF CC(=O)Nc1nc(C)c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)s1 587379172 XAOKLTZJELSYGB-GCJKJVERSA-N 426.469 4.529 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccn1-c1ccc(I)cc1)O2 587385632 DUFSAYVUTHNJKN-LJQANCHMSA-N 444.272 4.679 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(c1ccc(OCC(=O)O)cc1)CC2=O 587478353 FTBJDPUEFAPTTR-SANMLTNESA-N 432.472 4.717 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cnc2ccc(Br)cn12 587543647 LEKWKISYYCDVSZ-WIYYLYMNSA-N 437.249 4.505 0 1 IJAF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1Cc1ccccn1 587574151 ATWFWZCYRGZUDA-JYFHCDHNSA-N 426.472 4.957 0 1 IJAF CC(C)(C)OC(=O)NC1([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CCCC1 587575480 CAHWVAUUVNRFMK-RXVVDRJESA-N 425.481 4.560 0 1 IJAF O=C(CSc1nc2ccccc2[nH]1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587657964 GXNSYGAHGHMVJR-UHFFFAOYSA-N 448.454 4.651 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OC(=O)c3cccnc3)cc2)N1 587770622 AWQDFEIKBYPUGK-ASSNKEHSSA-N 441.300 4.826 0 1 IJAF COC(=O)c1cc2nc(CC(=O)OCc3ccccc3)[nH]c2c(F)c1Nc1ccccc1 587781007 BOOBWCDXPBIFSC-UHFFFAOYSA-N 433.439 4.518 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](C2=C(c3ccccc3)N3CCN=C3S2)N1 587854756 GTEJKBVPJVPGMO-XIKOKIGWSA-N 444.373 4.951 0 1 IJAF COc1ccc(OC)c([C@]2(c3ccc(C)nc3)c3c(ccc(OC)c3OC)C[C@H](C)N2C)c1 962634373 UBBQEIOOALXNAQ-XRHLQHRESA-N 448.563 4.593 0 1 IJAF CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(OCC)c3)cc2NC(=N)C1 1772608135 LTTLXAFKULCCIV-UHFFFAOYSA-N 449.555 4.557 0 1 IJAF O=c1c2c3c(sc2ncn1Cc1ccccc1)C[C@@H](N[C@H]1CCc2ccccc21)CC3 1772641032 POHLQLVOZHGFQS-UGKGYDQZSA-N 427.573 4.641 0 1 IJAF C[C@H](CC(=O)N1CCCC1)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 1857569617 FGJFTYHEMMEBLY-KYNCMJSCSA-N 431.661 4.626 0 1 IJAF Cc1cccc(C(=O)N2CCN(c3nccc(Oc4cc(Cl)cc(Cl)c4)n3)CC2)c1 1857636059 PRBZRLKDWKVGNP-UHFFFAOYSA-N 443.334 4.847 0 1 IJAF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)[C@H](OC)[C@]3(C)OC(=O)[C@@H](C(C)=O)[C@H]3C2=CO1 2356487911 QZLGZCZRBANJNY-CJMNURGKSA-N 432.944 4.991 0 1 IJAF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)[C@H](OC)[C@]3(C)OC(=O)[C@H](C(C)=O)[C@H]3C2=CO1 2356487912 QZLGZCZRBANJNY-ZWSSGFFWSA-N 432.944 4.991 0 1 IJAF CC(=O)[C@H](C)[C@H](O)C=CC(C)=C[C@@H]1C(=O)O[C@H](C(C)=CC=C[C@H](C)CC[C@@H](C)O)[C@@H]1C 2356531491 ADWWLOBNTPXVSY-JKGQRMIKSA-N 432.601 4.552 0 1 IJAF COC(=O)c1ccc(COc2cccn3c(N(C)C(=O)CCC4CCCC4)c(C)nc23)cc1 61928275 TWGDVLAHODNNIM-UHFFFAOYSA-N 449.551 4.942 0 3 IJAF Cc1cc(S(=O)(=O)NC2=Nc3ccccc3[C@@H](c3ccccc3)N2)c(S)cc1Cl 5579337 CNGIIHARYNMZFO-HXUWFJFHSA-N 443.981 4.596 0 1 IJAF C[C@@H]1CCCCN1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2o1 13589391 AWAROEZGWJEDHM-HXUWFJFHSA-N 432.564 4.989 0 1 IJAF COC(=O)c1ccc(COc2ccc3cc([C@H]([C@H](C)N(C)C)n4ccnc4)ccc3c2)cc1 28130829 SNSYASMKLBWRLR-SIBVEZHUSA-N 443.547 4.941 0 1 IJAF COc1ccc(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1CN1CCNCC1 45167456 HDKTUCIQKHRMLF-UHFFFAOYSA-N 435.955 4.673 0 1 IJAF COc1ccc2ncn(-c3cc(O[C@@H](C)c4ccccc4Cl)c(C(N)=O)s3)c2c1 56834415 YWNUJKWNTHEOIR-LBPRGKRZSA-N 427.913 4.988 0 1 IJAF COCCn1[nH]c2c(COc3ccc(-c4cc(F)c(F)cc4OC)cc3)cccc2c1=O 96269828 QMIFVVQQWBUTSF-UHFFFAOYSA-N 440.446 4.509 0 1 IJAF COc1cc(-c2nc(CNc3cccc(C(F)(F)F)c3)n(C)n2)ccc1-n1cnc(C)c1 114919020 PXLRSZKTKZDTLM-UHFFFAOYSA-N 442.445 4.616 0 1 IJAF CC(C)C(=O)Nc1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc2c(ccn2C)c1 115808621 QQXJQHBMARCWFD-UHFFFAOYSA-N 433.512 4.555 0 1 IJAF CC(=O)N1CCC(c2cccnc2Oc2ccc([C@H](O)c3nc4ccccc4[nH]3)cc2)CC1 144129404 SORMPJQODXXKGN-DEOSSOPVSA-N 442.519 4.558 0 1 IJAF CCC1C[C@@H]2C(=O)[C@H](C1)[C@H](c1ccc(OC)c(OC)c1)N[C@@H]2c1ccc(OC)c(OC)c1 195521145 WKYUVQWNAQPXMN-RQEOOMCISA-N 439.552 4.728 0 1 IJAF Cc1nc(C(C)(C)NC(=O)c2ccc([C@@H]3CCCO3)c(-c3cccc(Cl)c3)n2)no1 206692039 JESODVLFBQRLBY-SFHVURJKSA-N 426.904 4.610 0 1 IJAF O[C@H](CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(Br)cc1 209582171 NTEMERIBGGTOSP-QGZVFWFLSA-N 430.173 4.612 0 1 IJAF COc1cccc(C[C@H](N)COc2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)c1 223682135 LJLIVVVTLCSRNX-SFHVURJKSA-N 446.576 4.590 0 1 IJAF O=C(NCc1ccccc1)NCc1cnc2scc(-c3ccc(Br)cc3)n12 299834503 JMDPCPLTBBYMHH-UHFFFAOYSA-N 441.354 4.825 0 1 IJAF FC(F)(F)COc1nc(C(F)(F)F)ccc1-c1nc2c(Br)nccc2[nH]1 587091437 KUMIIWRCIYDRMJ-UHFFFAOYSA-N 441.129 4.742 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cnc4ccc(C(F)(F)F)cc4c3)[nH]c2c1 587113021 QXROPWOFNUVFOV-UHFFFAOYSA-N 448.470 4.827 0 1 IJAF O=C(O)c1cc2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)[nH]c2cc1F 587165690 JIFVIYQCKIMXFF-UHFFFAOYSA-N 445.429 4.877 0 1 IJAF CN[C@@H](c1cccnc1)c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 587220485 CLBILPQTIFNEDS-SFHVURJKSA-N 425.414 4.538 0 1 IJAF C[C@@]1(CC(=O)NC2CCCCCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587333003 HCJQCBASQSYBEV-ZCYQVOJMSA-N 425.500 4.878 0 1 IJAF COc1ccccc1-n1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cn1 587339876 GHCXQWIYUFXINC-RSXGOPAZSA-N 444.462 5.000 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccc(O)cc2OC[C@H]1c1ccc(O)cc1 587492500 QXSAYBWTOLOJTH-HFZDXXHNSA-N 432.472 4.793 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(Cl)cccc1N1CCOCC1 587543572 KYQLVZPKCSOISB-ZJSXRUAMSA-N 437.879 4.585 0 1 IJAF Cc1c([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cnn1-c1ccc(Cl)cn1 587551123 DJXLWEJOARJHCS-ZJSXRUAMSA-N 447.878 4.812 0 1 IJAF Cn1cc(C(=O)c2ccc(F)cc2)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587574028 YBEKWGVEHDWTLM-BKMJKUGQSA-N 443.430 4.804 0 1 IJAF C[C@H]1CN(c2ccc(F)cc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C[C@@H](C)O1 587574171 ZEVGXYLECGRWSQ-VIROWZCLSA-N 449.478 4.848 0 1 IJAF CC(C)(C)OC(=O)Nc1cccnc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577644 LDFFRDBNQPEQPD-PGRDOPGGSA-N 434.448 4.837 0 1 IJAF COC(=O)c1ccnc([C@@H]2CCCC[C@@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)c1 587585848 GYCQYOOGRMKYQA-QCIUDXLNSA-N 445.471 4.632 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(OCCN2CCCC2)c1 587592663 IILUCONKNXMUNC-JYFHCDHNSA-N 431.488 4.570 0 1 IJAF CCOC(=O)C[C@@]1(C(Cl)(Cl)Cl)N[C@H](C)Cc2cc(Br)c(F)cc21 587677943 BCXCGGDPIUPCLQ-XLKFXECMSA-N 447.559 4.641 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(C(=O)O)cc2)(C(F)(F)F)N1 587709434 MRAMJSSAFKTNKT-HUTHGQBESA-N 432.211 4.627 0 1 IJAF COCCOc1cccc(F)c1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587715299 CAKSMPFABKFDRM-FKIZINRSSA-N 426.301 4.550 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2c(C(F)(F)F)nn(C)c2Cl)N1 587715371 BUGLQZUGKWNTBE-ZIDLFYJRSA-N 440.666 4.792 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](Cc2ccccc2)(c2c[nH]c(C(=O)O)c2)N1 587790638 IYQQIQPMKAQISC-XMHCIUCPSA-N 443.316 4.635 0 1 IJAF COc1ccc([C@@]2(C3CCOCC3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587834520 LCPVCRCDBQULOR-FPTDNZKUSA-N 434.349 4.801 0 1 IJAF COC(=O)c1cccc2ccn(Cc3nnc(S[C@@H]4C=CCCC4)n3-c3cccnc3)c12 621478173 FYPGOSXXUCXWJL-LJQANCHMSA-N 445.548 4.653 0 1 IJAF O=C(O)c1cccc(Br)c1[C@@H]1c2ccsc2CCN1Cc1cccnc1 963010420 NODIFJUUOIUNRZ-IBGZPJMESA-N 429.339 4.752 0 1 IJAF CN1C(=O)C[C@@H]2CN[C@](C)(c3ccccc3-c3cc(F)cc(C(=O)O)c3)c3cccc1c32 963024780 LUZMRFGLCOZEQY-WGDIFIGCSA-N 430.479 4.508 0 1 IJAF COc1ccc2c(c1)OC=C(c1ccccc1)[C@]21N[C@@H](C)Cc2c(OC)ccc(OC)c21 963634614 KYLPAKMXLGAGHA-CBZJRKILSA-N 429.516 4.924 0 1 IJAF CC(=O)N[C@H](C)c1ccc2nc(N3CCC(Oc4cccc(OCC5CC5)c4)CC3)oc2c1 1772632780 IJFVHUZIAKPQEC-QGZVFWFLSA-N 449.551 4.862 0 1 IJAF CCn1nc(C)c(CN2CCCC[C@@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)c1C 12306664 DCZWHELFSBZJJC-XMMPIXPASA-N 433.556 4.700 0 3 IJAF CCCCOc1ccc([C@H]2[C@@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2Cc2ccco2)cc1 2128924 ZUYSDPGBHGKERN-VXKWHMMOSA-N 435.476 4.512 0 1 IJAF CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@H]1CCc2ccc(OC)cc2C1 28766627 SSNDRFPGPSSIER-QFIPXVFZSA-N 441.568 4.529 0 1 IJAF C[C@H](CC(=O)OC[C@]1(CO)C/C(=C/c2ccc(Cl)c(F)c2)C(=O)O1)CC(C)(C)C 40872601 KQBXPHLAUJPGBA-YIIXJSOISA-N 426.912 4.546 0 1 IJAF CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N(CCCN(C)C)OCc1ccccc1 64559404 KSNWNYMPRFXGCG-QFIPXVFZSA-N 449.636 4.762 0 1 IJAF CN1[C@H]2CC[C@@H]1[C@@H](C(=O)Nc1ccnc(Br)c1)[C@@H](c1ccc(Cl)cc1)C2 68267983 DGHITSOFNGOFOI-FAJBIJEISA-N 434.765 4.703 0 1 IJAF COC(=O)Cc1ccc2c(c1)NC(=O)c1cc(C)c(-c3cccc(NC(C)=O)c3)cc1N2 71788687 BDJRDHFXOZQRTE-UHFFFAOYSA-N 429.476 4.645 0 1 IJAF Cc1ccc(-c2nc(C)c(C(=O)N[C@H]3CCCN(c4cccc(C(=O)O)c4)C3)s2)cc1 73390192 IJPAKYRAIQFUJK-IBGZPJMESA-N 435.549 4.524 0 1 IJAF O=C(N[C@@H](Cc1ccccc1)C(=O)NCC1CCCCC1)c1csc(-c2ccccc2)n1 82068938 PECMINIJAQRYIE-QFIPXVFZSA-N 447.604 4.848 0 1 IJAF O[C@H](COc1ccc(Cl)cc1)CN1CCC(Oc2ccc(C(F)(F)F)cc2)CC1 103282198 XXKYJDWGLXEASY-KRWDZBQOSA-N 429.866 4.642 0 1 IJAF COc1cc(-c2nc(Nc3ccccc3C(F)(F)F)n(C)n2)ccc1-n1cnc(C)c1 114920863 RYKZGRFQSYQWNX-UHFFFAOYSA-N 428.418 4.747 0 1 IJAF Cc1ccc2ccccc2c1C(=O)N1C[C@H]2CN(c3nccc(-c4ccccc4)n3)C[C@@H]2C1 116827136 KAGQVRDISXOYGJ-GOTSBHOMSA-N 434.543 4.814 0 1 IJAF O=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 142123281 XAAMIOKIQMXZMA-IZZDOVSWSA-N 432.423 4.585 0 1 IJAF Fc1cccc(-c2csc3ncnc(N4CCC(COCCN5CCCC5)CC4)c23)c1 146422921 BGJIMMZWKMPORV-UHFFFAOYSA-N 440.588 4.826 0 1 IJAF Cc1sc(NC(=O)C2=C(C(=O)O)C3CCC2CC3)c(-c2nc(C3CC3)ns2)c1C 147039926 RYHPAMNLLCREBK-UHFFFAOYSA-N 429.567 4.901 0 1 IJAF C[C@H]1CN=C([C@@H](C)[C@H]2[C@H](O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)CC1=O 206336230 CZIGDFFBQAPUHP-UVCVZYEFSA-N 427.629 4.583 0 1 IJAF O=C(c1cccc(C(F)(F)F)c1Cl)N1[C@H]2CCC[C@@H]1c1nnc(-c3cccnc3)n1C2 226085953 HIHBQMZMGKEOHM-XJKSGUPXSA-N 447.848 4.762 0 1 IJAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3c(Cl)cc(Br)cc3[nH]2)cc1 586934924 CZTSHBBWMFCRRJ-SNVBAGLBSA-N 442.766 4.723 0 1 IJAF CC(C)C[C@H](Cc1cccc(Br)c1)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 586983607 FRSJKBKCNVRLCB-CQSZACIVSA-N 437.359 4.945 0 1 IJAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4cc5c(cc4[nH]3)OCO5)nc2n1 587115482 WIWZIEGKPOMVFN-UHFFFAOYSA-N 435.431 4.757 0 1 IJAF COc1ccc(NC(=O)C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587329978 BFTIDZDWWIQXLO-UKILVPOCSA-N 435.451 4.686 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3ccc(C(F)(F)F)cc32)[C@H]1c1ccc(F)cc1 587334781 YUKAZZUSJKYCPM-UGKGYDQZSA-N 443.352 4.757 0 1 IJAF CC(=O)OC[C@@]1(c2ccc(F)cc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336323 SXRVBXFVDSBLCQ-VWNXMTODSA-N 442.389 4.627 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](C)(CC(=O)Nc1cc(OC)c(Cl)cc1OC)CC2=O 587461150 PSRZAXYSIPQSOA-HSZRJFAPSA-N 447.915 4.768 0 1 IJAF C[C@]1(Cn2nc(C(F)(F)F)cc2C2CC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587558873 XXPANCAMNNNHHG-DENIHFKCSA-N 444.409 4.905 0 1 IJAF O=C(O)c1ccccc1-n1cccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573992 ACPIXINPOWNBFG-URXFXBBRSA-N 427.412 4.584 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C(C)(C)C1 587583316 RPNLNUHOYWCYBI-KBMIEXCESA-N 439.508 4.760 0 1 IJAF Cc1ccc(OCC(=O)O)c2c1[C@H](C)C[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587596247 QBDFPWRKGMRMQC-MYJLQLJVSA-N 446.455 4.528 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2cc(C=O)n(C)c2)N1 587756576 SGHXFMYRUFDVLT-JLCFBVMHSA-N 427.317 4.565 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCc2ccc(OC[C@H]3CO3)cc2)N1 587829396 CBQRLKLLYIGRPA-GHNFSYLKSA-N 434.349 4.748 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)COc1ccc(Cl)cc1Cl 587866307 ACNJOFURTLWGCZ-UHFFFAOYSA-N 446.212 4.999 0 1 IJAF COc1cc2cccc(OC)c2cc1[C@@H]1c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962661460 HTLFYDYOLNUEQC-IGKIAQTJSA-N 442.515 4.593 0 1 IJAF COc1ccc2c(c1)c([C@@H]1N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc31)cn2C 963184986 UNRRVQJGSIEXNR-PKOBYXMFSA-N 438.833 4.547 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C[C@H]1CC[C@@H](C(=O)O)C1)c1ccc(F)cc1 963609777 OJCNZUSMOXOQMD-GRGOHXHGSA-N 427.516 4.512 0 1 IJAF CCCc1ccc([C@@]2(CCC3OCCCO3)N[C@H](C)Cc3c(OC)ccc(OC)c32)cc1 963632820 HEGKFQWZSOSBAO-XHCCPWGMSA-N 439.596 4.977 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C)c1c(OC)ccc(Br)c1Cl 963636160 PYFDWWFGMBNJEU-YBTHPKLGSA-N 440.765 4.926 0 1 IJAF COc1ccc(-c2cc([C@H](CC(=O)O)c3nnc(C)o3)cc(C(F)(F)F)c2)c(OC)c1 1772600610 MMFOEPWQZADYOO-KRWDZBQOSA-N 436.386 4.688 0 1 IJAF Fc1ccc(CNC[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)cc1C(F)(F)F 1772615297 MLITXGDEKAPRNU-CTYIDZIISA-N 446.452 4.827 0 1 IJAF COc1cc(N(CC2CC2)c2cccc(C(F)(F)F)c2)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O 1857584352 AISRHAIYKNFXIL-IRXDYDNUSA-N 434.414 4.561 0 1 IJAF COc1ccc(N2C(=O)/C(=C\c3ccccc3)[C@@]2(C(=O)NC(C)(C)C)c2ccccc2)cc1 1857634886 GHNMFTUYEDIKAT-OVGLXYEQSA-N 440.543 4.936 0 1 IJAF CC(C)=CC[C@H](O)[C@H](C)[C@@H]1CC[C@H]([C@@H]2CC=C3C[C@H](O)CC[C@@]3(C)C2=O)[C@]1(C)CCO 2356610091 DHWZSBLVIGYVMQ-DBZCQSJFSA-N 432.645 4.821 0 1 IJAF COc1ccc(C(=O)N2CCCC[C@H]2c2cc(C(=O)Nc3ccc(OC)cc3C)no2)cc1 61928311 GOEKUBSXEYOQEA-QFIPXVFZSA-N 449.507 4.620 0 3 IJAF Cc1cc(N2CCN([C@H](C(=O)NC3CCCC3)c3ccc(F)cc3)CC2)c2ccccc2n1 95567304 GJGIVCAEXBDCJK-SANMLTNESA-N 446.570 4.604 0 3 IJAF CCCCCCC1=NO[C@@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4215441 LRFIBFOQIKUTGA-XWGVYQGASA-N 427.589 4.561 0 1 IJAF O=S(=O)(c1ccc(Cl)cc1)N(CCCCc1c[nH]cn1)Cc1ccc(Cl)cc1 26262285 YNBSXRAVXYYBDN-UHFFFAOYSA-N 438.380 4.930 0 1 IJAF COc1cc(NC(=O)Nc2ccc(-c3ccccc3)cc2)ccc1C(=O)NCCCN(C)C 28386893 TZLKGLUKZHVRBN-UHFFFAOYSA-N 446.551 4.688 0 1 IJAF CN(CC(=O)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1)c1ccccc1Cl 29042414 DPPAACSODVIBIE-QPPBQGQZSA-N 426.004 4.647 0 1 IJAF CCCc1ccc2[nH]c(-c3ccc(OC)cc3)c(C3=C(Br)C(=O)NC3=O)c2c1 40411171 GELZVGNBCKFKDZ-UHFFFAOYSA-N 439.309 4.558 0 1 IJAF Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2cccc(F)c12)c1cccc(Cl)c1 40423004 FOWRSPIBFOFRGL-UHFFFAOYSA-N 427.888 4.933 0 1 IJAF COc1cc(OC)c(OC)cc1/C=C/C(=O)n1ccc(/C(C)=C/C(=O)OC(C)(C)C)c1 45291371 VXBWSHPNVWXPMH-LFZNACJFSA-N 427.497 4.613 0 1 IJAF Cc1ccc(C(=O)Nc2cccc(CN3CCCN(Cc4ccc(O)cc4)CC3)c2)s1 45302383 DICHOYFKUVMGRZ-UHFFFAOYSA-N 435.593 4.722 0 1 IJAF Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccccc1 64503539 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0 1 IJAF CC(C)Oc1cc2nc(C(F)(Br)Br)[nH]c2cc1Br 587087057 AORXVFJMHCPZNG-UHFFFAOYSA-N 444.924 4.982 0 1 IJAF Cc1ccc2c3c(c4c(nc13)-c1cnc(N)nc1C[C@H]4c1ccco1)-c1ccccc1C2=O 587098162 NYYAZEXYKPJKDG-KRWDZBQOSA-N 430.467 5.075 0 1 IJAF CCOC(=O)CNc1ccc(-c2nc3cc(Br)c(C(F)(F)F)cc3[nH]2)cc1 587226972 GSKHEEWMCUMOEQ-UHFFFAOYSA-N 442.235 4.986 0 1 IJAF O=C1c2ccc(O)cc2O[C@](c2ccc(F)cc2)(C2CCNCC2)[C@@H]1c1ccc(F)cc1 587338694 UUWVGHDMUGZZHT-AOYPEHQESA-N 435.470 4.924 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1c(Br)cccc1OC(F)(F)F)[C@@H](C2)C3=O 587422763 QMOPUQFVEUGBSP-DYZYQPBXSA-N 429.188 4.845 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccc(O)cc2OC[C@@H]1c1ccc(O)cc1 587492504 QXSAYBWTOLOJTH-QFQXNSOFSA-N 432.472 4.793 0 1 IJAF O=C1C[C@]2(CCOc3ccc(I)cc32)Oc2c1ccc1c2CCCC1 587507831 SVFALFNLPBLDHN-NRFANRHFSA-N 446.284 4.813 0 1 IJAF COC(=O)CC[C@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587547896 NYIZUOJRZFBMSD-XUZZJYLKSA-N 438.863 4.856 0 1 IJAF Cc1[nH]c2ccccc2c(=O)c1CC[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587586227 JLJYJWAKXTWLEN-HOFKKMOUSA-N 441.483 4.895 0 1 IJAF CCS(=O)(=O)c1ccc(Cl)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610843 YEXXPLIPPABQIA-UGKGYDQZSA-N 444.892 4.542 0 1 IJAF CC(C)(C)OC(=O)Nc1ncc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1 587613757 QBHYDLBGQHPEOO-VQIMIIECSA-N 440.477 4.899 0 1 IJAF COC(=O)C[C@]1(c2ccc(Cl)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587700126 LUHXZQQNLYZFNO-JEOXALJRSA-N 426.713 4.583 0 1 IJAF Cc1nn(C)c(C)c1[C@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587760116 XHFFDXADTSECOP-XMHCIUCPSA-N 428.349 4.765 0 1 IJAF COc1ccccc1-n1cc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cn1 587763454 JJJVNYUFXAESLT-LRTDBIEQSA-N 430.321 4.580 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cc(C(=O)O)ccn3)cc2)N1 587773959 SSFPSMOIJUAXSD-XUSGNXJCSA-N 441.300 4.972 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(C3CCCCC3)cc2)(C(O)O)N1 587827475 PKDBFTISAXVEFJ-QKFKETGDSA-N 448.376 4.724 0 1 IJAF CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4ccc(F)cc4)cc23)C1=O 1772602074 BKMPBVCPLGDAKH-UHFFFAOYSA-N 436.493 4.868 0 1 IJAF CN(CC(=O)N(C)C)Cc1c(-c2ccc(Cl)cc2)nc2ccc(-c3ccccc3)cn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c1ccc2nc3n(c(=O)c2c1)-c1cc2ccccc2cc1C(=O)N[C@@H]3Cc1ccc(O)cc1 61921336 QLPMMMMMCLBEDC-XMMPIXPASA-N 447.494 4.580 0 3 IJAF C[C@@H](CN(C)C)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cccc2ccccc12 4055020 BSAJKNILPLUGQZ-DQLWACAZSA-N 435.955 4.651 0 1 IJAF COc1ccc(OC)c(/C=C\c2ccc(OC)c(C(=O)NCCc3ccc(F)cc3)c2)c1 13518027 DDYOPFLYJRNNKB-YWEYNIOJSA-N 435.495 4.994 0 1 IJAF CC(C)C[C@@H]1[C@H](O)[C@@H](O)[C@@H](CC(C)C)N(Cc2ccccc2)C(=O)N1Cc1ccccc1 13756076 RCNUENIVKDGSSE-XPGKHFPBSA-N 438.612 4.676 0 1 IJAF CCOCc1cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2c1CC 14954086 CBDBASHBUAODSV-UHFFFAOYSA-N 426.524 4.970 0 1 IJAF Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1)C1CCN(C(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)CC1 14961251 LJKJAUHKZVTMCC-PLKPRKFZSA-N 446.591 4.722 0 1 IJAF N[C@H](COc1cncc(-c2ccc3c(c2)/C(=C\c2ccco2)C(=O)N3)c1)Cc1ccccc1 14961604 RHOXUCVDAMLMFG-NFCNUSAFSA-N 437.499 4.783 0 1 IJAF CCCc1cc(C(F)(F)F)ncc1OCCCOc1ccc(OCC(=O)O)c(C)c1 34867419 RSZUHHKKADQCHI-UHFFFAOYSA-N 427.419 4.673 0 1 IJAF CC1(C)O[C@]23CC[C@@]4(C[C@@H]2C1(C)C)[C@H]1Cc2ccc(O)c5c2[C@@]4(CCN1CC1CC1)[C@@H]3O5 36221884 MFRSJMQUIFQWSF-SIBBCNLASA-N 435.608 4.805 0 1 IJAF O=C(NC(=S)Nc1nc2ccc(Br)cc2s1)c1ccccc1Cl 40430288 NLBJCEAALVDHNE-UHFFFAOYSA-N 426.748 4.839 0 1 IJAF CCCc1nc(-c2ccccc2)c(CNCCN2CCN(c3ccc(C)cc3C)CC2)o1 53295782 UWKLNFSFIWJPQS-UHFFFAOYSA-N 432.612 4.823 0 1 IJAF O=C(Nc1cnccc1Cl)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 72179115 HUUTUIJMLXVUFX-UHFFFAOYSA-N 434.887 4.745 0 1 IJAF COc1ccc(Oc2c(Cl)cnn(CC(=O)c3ccc(Cl)cc3Cl)c2=O)cc1 73389504 DAIZAQYOXCJXEB-UHFFFAOYSA-N 439.682 4.887 0 1 IJAF COc1ccccc1CCNc1ncc(C(=O)N(C)CC(C)C)c(-c2ccc(F)cc2)n1 82139449 DLOOBVKFVJKPDE-UHFFFAOYSA-N 436.531 4.674 0 1 IJAF COc1ccc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)n[nH]2)cn1 95559404 FABCYRRRMWWGRH-UHFFFAOYSA-N 445.527 4.916 0 1 IJAF C[C@](O)(c1ccccc1)c1ccc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)c(Cl)c1 100618847 HNOZDUOCMCJCPW-QRQOSXKCSA-N 448.954 4.516 0 1 IJAF Cc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C(F)(F)F)o2)cc1 253896616 NWEZZBGHDOYLJT-LDTOLXSISA-N 427.419 4.845 0 1 IJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(C3(c4ccc(O)cc4)CC3)[nH]c2c1 586897998 DLYMPVPUEUSYLO-UHFFFAOYSA-N 439.924 4.803 0 1 IJAF CC(C)(SCc1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1)C(=O)O 586960071 RLKBKJJCEBSLRK-UHFFFAOYSA-N 437.443 4.930 0 1 IJAF CCOc1ccccc1[C@@](N)(c1nc2cc(C)cc(Br)c2[nH]1)C(F)(F)F 587091926 JBLISIWBERQJFC-QGZVFWFLSA-N 428.252 4.797 0 1 IJAF Cc1ccc2c3c(cc(-c4ccc5[nH]cc(C(=O)O)c(=O)c5c4)nc13)-c1ccccc1C2=O 587097066 OCFRUIYURHVXKT-UHFFFAOYSA-N 432.435 4.961 0 1 IJAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2ccc3ncccc3c2[nH]1 587107583 CFNPTIMBBVWRRE-QGZVFWFLSA-N 446.454 4.656 0 1 IJAF O=C1Oc2c(O)cccc2C(=O)[C@H]1[C@H](Cc1cc2c3c(cccc3n1)CC2)c1ccccc1 587216664 ITLWPJQRGICEQN-PXDATVDWSA-N 435.479 4.783 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(F)cc2)(c2cc(C=O)n(C)c2)N1 587734045 MODWCKMZZQEAMP-WHEQGISXSA-N 445.307 4.704 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(C[C@@H]3CC4(C[C@H]3C2)OCC(C)(C)CO4)N1 587840572 ZKNJAQKOVJJQRG-FVQBIDKESA-N 438.381 4.907 0 1 IJAF CCOc1cc(CC(C)=O)c(OCC)n1-c1c(Br)cccc1-c1cnn(C)c1 587935635 OQBLFHVUIUBXSZ-UHFFFAOYSA-N 446.345 4.569 0 1 IJAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@H]1c1cnc2[nH]c(Cl)ncc1-2 961783032 LWQSWODPBJCKNA-IBGZPJMESA-N 439.947 4.804 0 1 IJAF 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4.762 0 1 IJAF COC(=O)C1=C(C)NC(C)=C(c2nc3cccnc3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587056175 NVRMPZKAGPWYIQ-KRWDZBQOSA-N 429.307 4.830 0 1 IJAF CC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccc(Cl)cc1)c1nc2c(N)ccnc2[nH]1 587073008 CGZFOKBFSYLWAA-QFIPXVFZSA-N 427.936 4.662 0 1 IJAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cc(Br)cnc4[nH]3)cc2F)c1 587143040 KKGSAWJERFFVRQ-UHFFFAOYSA-N 442.244 4.900 0 1 IJAF CN(C)c1ccc(NC(=O)C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587341116 WNFOSZFBGNXHAG-AOYPEHQESA-N 448.494 4.744 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1cn(Cc3cccc(C(F)(F)F)c3)nn1)CC2=O 587464436 QDSYAJWXFHJPSE-HXUWFJFHSA-N 431.414 4.710 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)[C@H](c2ccccc2)Oc2ccc(OC)cc21 587478506 HTCYDQYXZDOOKM-IGKIAQTJSA-N 444.483 4.917 0 1 IJAF Cn1ccc([C@@]2(c3ccc(Cl)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587546766 KNTRXUJXLQISGL-ZJSXRUAMSA-N 432.863 4.685 0 1 IJAF COC(=O)c1ccccc1-n1cccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587578376 QMRNOPHZESVJNG-RCZVLFRGSA-N 441.439 4.672 0 1 IJAF CC(C)(C)OC(=O)COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587594432 LAFJPIWYTADRMV-WIOPSUGQSA-N 448.471 4.816 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC[C@H]2NC(=O)OC(C)(C)C)N1 587749411 PFNNMJSNTUNYBG-XSXHMXBXSA-N 427.358 4.785 0 1 IJAF CCn1cc([C@@]2(c3ccccc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1 587763244 IJVFDXMAVLMYMP-FPTDNZKUSA-N 428.349 4.939 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)([C@H]2CCC[C@H]2C(=O)O)N1 587828379 SIPSHWKQUKPMLF-LTSIINAVSA-N 432.333 4.867 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(OC3CCOCC3)cc2)N1 587833151 FRGLAMQDPKWDFF-JLCFBVMHSA-N 434.349 4.944 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@@H](C)NC(=O)OC(C)(C)C 587858534 JDRSVLAUPJPRBM-LLVKDONJSA-N 428.316 4.809 0 1 IJAF Nc1nccn2c(-c3cccc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)c3)cnc12 653788057 WROOOUNJBDSKIF-UHFFFAOYSA-N 431.805 4.903 0 1 IJAF Cc1nc2ccccc2n1CC(=O)N1CC[C@@]2(C)c3ccccc3N(Cc3ccccc3)[C@@H]12 653795028 BKTKOLNEFNMUBS-IZLXSDGUSA-N 436.559 4.881 0 1 IJAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@](C)(C/C(N)=C(\C)CC)N2C(=O)OC(C)(C)C 962701650 CMUHQGOFFAKWGP-SXJLMVPSSA-N 446.563 4.725 0 1 IJAF O=C(Nc1nc2ccc(Br)cc2s1)c1cc(Br)ccc1O 1772586950 VPYYWNHOULKKSP-UHFFFAOYSA-N 428.105 4.779 0 1 IJAF COc1cc(OC)c(-c2cn3ccc(C4=CCC5(CC4)OCCO5)cc3n2)cc1Cl 1857620776 BYNCYJSUGQWSCS-UHFFFAOYSA-N 426.900 4.982 0 1 IJAF O=C(O)C[C@H](c1ccncc1)c1ccc(OC[C@@H]2COc3ccc(Cl)cc3O2)cc1 1857775293 RWMJYXUAGRZGLF-UXHICEINSA-N 425.868 4.560 0 1 IJAF CC1=C[C@@H]2C=CC[C@H](C)C[C@H](C)C=C[C@H](O)[C@]23C(=O)N[C@H](Cc2ccc(O)cc2)[C@H]3[C@@H]1C 2356720944 OJKVESLEWZFBOU-GYFULZSNSA-N 435.608 4.787 0 1 IJAF COc1cc(OC)c([C@H]2N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]3CCCN32)cc1OC 58046385 HBODCVHNBRPTLJ-OXQOHEQNSA-N 437.323 4.529 0 3 IJAF C[C@H](CO)CC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CC(=O)[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@H]2[C@@H]1C 263590842 UYHUMSBFPJXYQT-MXHWZJJISA-N 432.645 4.607 0 3 IJAF C[C@@H](CN(C)C)NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4048994 JAZRTNXMSCYGKN-YLORPAJWSA-N 427.548 4.512 0 1 IJAF NCCCN(CCCN(C(=O)Nc1ccccc1)c1ccccc1)C(=O)Nc1ccccc1 5922487 AYSWWTDRVUGWKD-UHFFFAOYSA-N 445.567 4.998 0 1 IJAF Cc1ccc(C(=O)N(C)C)cc1Oc1nc(Oc2cccc(C(=N)N)c2)c(F)c(C)c1F 13474039 JNPPUDITRHGYEM-UHFFFAOYSA-N 440.450 4.547 0 1 IJAF CCc1nc2c(C)cc(C)nc2n1Cc1ccc([C@H](Cc2nnn[nH]2)c2ccccc2)cc1 13756131 YKULJYOAFRYMJP-JOCHJYFZSA-N 437.551 4.547 0 1 IJAF CC(C)OC(=O)[C@H]1C[C@H]2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)C[C@@H]1N2C 26979129 ZWDUVGVCDMVALX-LDVJMBRRSA-N 429.507 4.874 0 1 IJAF Cc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N([C@@H](C)c3ccccc3)CC(=O)N21 35779866 IQFIOUOQMISOIJ-QABSLLFYSA-N 449.554 4.922 0 1 IJAF biogenic CC(C)(Oc1cccc(F)c1)[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242423 ASWGNIDENBLKMB-ZKDXSVCWSA-N 429.488 4.920 0 1 IJAF COc1cc(C(=O)N2c3ccccc3[S@@](=O)c3ccc(Cl)cc32)cc(OC)c1OC 72110052 XRVNNJFZUAVRDZ-PMERELPUSA-N 443.908 4.824 0 1 IJAF O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(-c2ccncc2)cc1 96940047 ZFYLJRHNLKAHPV-UHFFFAOYSA-N 425.517 4.788 0 1 IJAF CN(C)c1ccc(-n2cc(-c3nc(-c4ccc(F)cc4)c(-c4ccncc4)n3C)nn2)cc1 103258522 IORPDSYMOYGZSY-UHFFFAOYSA-N 439.498 4.602 0 1 IJAF O=C(C1CCCCC1)N1C[C@H](n2cc(-c3ccc(F)cc3)nn2)[C@H](O)C[C@@H]1c1ccccc1 169355453 CINQELKUZLUFRY-DSNGMDLFSA-N 448.542 4.540 0 1 IJAF Cc1ccc(N2CCN(C(=O)c3ccc(NC(N)=O)cc3)[C@H](c3ccccc3)C2)cc1Cl 218779226 VZQKNFJYZLWJMY-QHCPKHFHSA-N 448.954 4.843 0 1 IJAF COc1ccccc1N1CCN(CCCOC(=O)C[C@]23C[C@H]4C[C@H](C[C@](C)(C4)C2)C3)CC1 261146260 NXURKWUKPYJXSL-STPMEKMUSA-N 440.628 4.747 0 1 IJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1cccs1 299876671 GCJCYKZEWRPROT-FQXYHXTDSA-N 429.538 4.687 0 1 IJAF CCCCCCC1=NO[C@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299880072 LRFIBFOQIKUTGA-YFNKSVMNSA-N 427.589 4.561 0 1 IJAF Nc1ccc(-c2ccc3nc(C[C@@H]4Sc5ccc(Cl)cc5NC4=O)[nH]c3c2)cc1N 587041321 BEPYVLOXRAWOMH-FQEVSTJZSA-N 435.940 4.703 0 1 IJAF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3cc4c(cc3[nH]2)OCCCO4)c(O)c1 587241161 WHMUDZYAMIDQJB-UHFFFAOYSA-N 429.476 4.586 0 1 IJAF C[C@@]1(c2cccc(Br)n2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587324598 RQFVZQZHJQGRKT-CTNGQTDRSA-N 428.257 4.963 0 1 IJAF COc1ccc(-c2nc3cc(C)ccn3c2[C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587436658 SVQHZTCATFAAMG-BCHFMIIMSA-N 426.472 4.816 0 1 IJAF NS(=O)(=O)c1ccc(Oc2ccccc2[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587531690 KWZAFESYGOZNFY-XMMPIXPASA-N 449.528 4.712 0 1 IJAF C[C@@]1(c2ccc(SCC(=O)O)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587557626 NZNAJZLONXXHRS-OFNKIYASSA-N 440.448 4.585 0 1 IJAF CC(C)[C@H](CNC(=O)OC(C)(C)C)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572244 OPIUGXOKORYXIA-NBCNXNJRSA-N 427.497 4.519 0 1 IJAF Cn1cc(C(=O)c2ccc(F)cc2)cc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587574030 YBEKWGVEHDWTLM-GJZUVCINSA-N 443.430 4.804 0 1 IJAF O=C(O)c1cccc2c1-c1ccccc1[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610794 ROOFRZQLDMNLQE-HOFKKMOUSA-N 436.419 4.976 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2cc(F)cc(F)c2)(c2cccnc2N)N1 587735199 XDXMGSIQHNNSAT-FIKIJFGZSA-N 448.286 4.670 0 1 IJAF Cc1ccc([C@]2(c3cc(C=O)n(C)c3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587754333 LLLQEJZHUOPWEZ-NPMXOYFQSA-N 441.344 4.874 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H]3CC[C@H](C2)N3C(=O)OC(C)(C)C)N1 587774850 PNRSDQNQHYISTF-DNFSTRJWSA-N 439.369 4.880 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(C(=O)OC(C)(C)C)CC23CC3)N1 587776244 VTYOODZEGCAZKZ-LRTDBIEQSA-N 439.369 4.739 0 1 IJAF CCOc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1COC(C)=O 587801643 MVTMQJFXWIGQDK-XUSGNXJCSA-N 436.321 4.674 0 1 IJAF Cc1ccnc([C@@]2(c3ccc(Cl)cc3)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1 962967702 BVALVJZFMUQSJE-HTAPYJJXSA-N 449.284 4.866 0 1 IJAF COCc1cc(C)nc2oc([C@@]3(c4ccccc4)NCCc4c3sc(C)c4C)c(N)c12 963009396 LSLBYYNSZSDARF-RUZDIDTESA-N 433.577 4.981 0 1 IJAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@]2(CCCc3ncc(Cl)cc32)N1 963177117 CNTJSEMTFRHWOP-FUHWJXTLSA-N 431.241 4.586 0 1 IJAF O=C(O)CCCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1cccc(Cl)c1 1772590897 XNTWWHKKRVWSRT-UHFFFAOYSA-N 445.846 4.958 0 1 IJAF Cc1noc(C)c1-c1ccc2c(c1)nc1n2[C@H](CN2CCOCC2)C[C@@H]1Cc1ccccc1 1772615544 KDHKQAZRLZNKIT-GOTSBHOMSA-N 442.563 4.911 0 1 IJAF C=CC(=O)N1CCC(n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)CC1 1857543531 IBHARKZDQBGJAJ-UHFFFAOYSA-N 447.564 4.562 0 1 IJAF O=C(Nc1c(C(=O)N2CCC(N3CCCCC3)CC2)oc2ccccc12)c1ccc(F)cc1 9265325 RNUFEVAXPLVMNF-UHFFFAOYSA-N 449.526 4.915 0 3 IJAF COc1cc2onc([C@H]3CCCN3C(=O)c3ccc(Br)cc3)c2cc1OC 206029938 UMFLDHDGNDHURQ-OAHLLOKOSA-N 431.286 4.585 0 3 IJAF COC(=O)c1c2c(cc3c1CC1(C3)Cc3cc4c(c(C(=O)OC)c3C1)CCCC4)CCCC2 1855662 BMILKYGZWIJPNH-UHFFFAOYSA-N 444.571 4.901 0 1 IJAF O=C(NCCOCCO)c1c(-c2ccccc2F)noc1-c1ccc(-c2ccccc2)cc1 2483098 VGDNCAUHHMTCRQ-UHFFFAOYSA-N 446.478 4.553 0 1 IJAF Cc1nn(C(=O)Cc2ccccc2)c2c1[C@H](c1ccc3ccccc3c1O)SC(N)=N2 5851584 VRZRQCHRPCGIAL-QFIPXVFZSA-N 428.517 4.716 0 1 IJAF CC(C)=C1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21 14962442 YAAYJTOFCDAUQL-FQEVSTJZSA-N 438.531 4.924 0 1 IJAF C[C@@H](C(=O)NCCc1ccccc1)[C@H]1Sc2ccccc2N(Cc2ccccc2F)C1=O 20237423 FCZKENHPQFDNAN-HOYKHHGWSA-N 448.563 4.828 0 1 IJAF C/C=C/[C@@H]1C[C@H](OC(=O)C(C)(C)CC)[C@H]2[C@@H](C=C[C@H](C)[C@@H]2/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)C1 26385385 WELJUFAEWJIDMN-NHGLKZNXSA-N 444.612 4.998 0 1 IJAF C[C@H]1CN(C(=O)c2ccc(-c3ccccc3F)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1 49033744 MESZSUFNQDICOD-SFHVURJKSA-N 441.506 4.961 0 1 IJAF O=C(c1cscn1)N1CCC(N[C@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 72186102 WPSGSIGJHFRNKW-HXUWFJFHSA-N 446.498 4.541 0 1 IJAF Nc1scc(CN2CCN(Cc3ccc(F)cc3)CC2)c1C(=O)c1ccc(Cl)cc1 73220778 DZGCVGMLWHAEKM-UHFFFAOYSA-N 443.975 4.672 0 1 IJAF COc1ccc(Oc2nc(NCc3ccccc3F)nc(N3C[C@H](C)C[C@@H](C)C3)n2)cc1 82066034 IHXWALZKWWYJOW-IAGOWNOFSA-N 437.519 4.906 0 1 IJAF CCCCCCn1cc(COc2ccc(-c3cc(-c4ccccc4)nc(N)n3)c(O)c2)nn1 84690426 JVDNXINJDHGTNO-UHFFFAOYSA-N 444.539 4.849 0 1 IJAF Cc1nc(N[C@H](C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc3c(c2)OCCO3)n1 142037604 CPPLOBXPLCLFML-MRXNPFEDSA-N 427.508 4.797 0 1 IJAF Cc1c(O)ccc2c1C(=O)N(Cc1ccccc1-c1ccccc1)[C@H]2C(=O)NC(C)(C)C 144312749 FZIZRJKMCCBMMF-XMMPIXPASA-N 428.532 4.979 0 1 IJAF COc1ccc2ncc(S(=O)(=O)c3ccc(C)c(F)c3)c(N3CCC(C)CC3)c2c1 201535053 WLKUPBVQOWDIMC-UHFFFAOYSA-N 428.529 4.760 0 1 IJAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3ccc(C(=O)O)cc3[nH]2)c1C 587165408 AMUDBGNNJPHKMS-UHFFFAOYSA-N 435.455 4.597 0 1 IJAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3cncc(Cl)c3[nH]2)c1C 587165895 OWUACBWZMSOVQX-UHFFFAOYSA-N 426.879 4.947 0 1 IJAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(F)c(F)c(F)c3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587240013 PVVVHXFXFLAYDE-KGHSUGRISA-N 425.451 4.535 0 1 IJAF COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(Br)cc1OC(C)=O 587498866 JKRQPHHPICWEIV-IBGZPJMESA-N 445.309 4.968 0 1 IJAF CCN1C(=O)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccc(Br)cc21 587500481 XEVBGGVNTSKZKI-JOCHJYFZSA-N 426.310 4.555 0 1 IJAF CCOC(=O)C[C@@]1(c2cccc(Cl)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587696232 DPWSMWOYNYQGLL-YUNKPMOVSA-N 440.740 4.973 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(c2ccc(Cl)cc2)N1 587705580 YTWKRHXLCRZYHJ-JEOXALJRSA-N 426.713 4.884 0 1 IJAF Cc1cnc(NC(=O)C(C)(C)C)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587744644 SCJAVENWBGFZER-XIKOKIGWSA-N 434.353 4.900 0 1 IJAF COC(=O)c1ccccc1-n1cccc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587752161 CFHJKKYYFANYPR-YEJXKQKISA-N 443.316 4.789 0 1 IJAF CC(=O)n1cc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(C)cnc21 587756732 LSPMOGPTMVRZHF-XUSGNXJCSA-N 430.321 4.704 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 587860019 ONHKFKLMCGDHRE-CQSZACIVSA-N 444.318 4.949 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1-c1nc(-c2cn(C)nc2C)cc(C(F)F)n1 587871342 UGBJDIHPWAGMFL-UHFFFAOYSA-N 428.418 4.514 0 1 IJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@H]2c1cnc2ccccc2n1 963863596 ZYJNOIWHFCDJCZ-UZUQRXQVSA-N 433.508 4.664 0 1 IJAF COc1ccc([C@]2(CCNc3ccc(C(C)C)cc3)c3nn(C)cc3CCN2C)cc1OC 963955311 PFAFYXGTVJXCQV-HHHXNRCGSA-N 448.611 4.794 0 1 IJAF C=CC(=O)Nc1ccc(-n2c(=O)ccc3oc4ccc(-c5ccc(OC)nc5)cc4c32)cc1 1857767820 AGEQRSPUCPSSRP-UHFFFAOYSA-N 437.455 4.932 0 1 IJAF O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4cccc(O)c4[C@@]2(CCN3CC2CC2)C1 3960040 IWZLUXJMEHSPFL-CRXYYGHGSA-N 445.603 4.812 0 1 IJAF Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC[C@@H](C(=O)NCCc2ccccc2)C1 8597747 IFXXIWZVMIXKDE-OAQYLSRUSA-N 437.971 4.874 0 1 IJAF Cc1ccc2oc(=O)c3cnn(CC(=O)N(Cc4ccco4)[C@H]4CCC[C@@H](C)[C@@H]4C)c3c2c1 9641082 OXHYETYIZIKYIC-FGSXEWAUSA-N 447.535 4.898 0 1 IJAF Cc1cc(O[C@@H](CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)ccc1F 28340707 CZHFNLNKFXGHMX-DEOSSOPVSA-N 425.548 4.908 0 1 IJAF CCCc1nc(-c2ccc(OCC[C@H](C)CCN3CCN(c4ccncc4)C3=O)cc2)no1 28520847 VDBVFMJIJGZTGE-LJQANCHMSA-N 449.555 4.821 0 1 IJAF Cc1c(OCCCCOc2ccc(CCC(=O)O)c(O)c2)ccc(C(=O)CC(C)C)c1O 28522899 LLWRMHCFDMBSRE-UHFFFAOYSA-N 444.524 4.890 0 1 IJAF COc1ccc(CCC(C)(C)O)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)cnc12 28566221 RDMYZWYVPIZIKZ-UHFFFAOYSA-N 439.466 4.754 0 1 IJAF CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@H]1CCc2cc(OC)ccc2C1 28765655 OZZNKVQJEMSOSF-QFIPXVFZSA-N 441.568 4.529 0 1 IJAF O=C(Nc1ccccc1CNc1ccc(Cl)cn1)c1ccc(-n2ccccc2=O)cc1 29046943 QSDINQHTYUQFSJ-UHFFFAOYSA-N 430.895 4.750 0 1 IJAF Fc1ccc(C2(c3ccc(F)cc3)Oc3cc(F)c(CN4CCOCC4)cc3O2)cc1 29054721 NBHSLCWSMRDUQJ-UHFFFAOYSA-N 427.422 4.609 0 1 IJAF C[C@H](CCCC(C)(C)O)[C@H]1CCC2=C3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 35984450 CMHZEZSZYMDGID-PDEFXIAYSA-N 434.661 4.733 0 1 IJAF COc1cccc(NC(=O)c2cccc(Cc3c(C)nn(CCO)c3-c3ccccc3)c2)c1 43075334 GVIQKWLMPCWEFN-UHFFFAOYSA-N 441.531 4.703 0 1 IJAF CN(C)C(=O)c1ccc(Oc2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)cc1 73372800 SMHZCZXMKHKLHY-UHFFFAOYSA-N 433.895 4.592 0 1 IJAF Clc1cccc(Cl)c1CCNc1ncnc2c1nc(C1CC1)n2C[C@H]1CCCO1 82189929 VDXQRHXCEROYMS-CQSZACIVSA-N 432.355 4.844 0 1 IJAF Cc1ccc(Nc2nc3cc(C(=O)N4CCC[C@H]4C(N)=O)ccc3n2C2CCCC2)c(C)c1 82191387 FOTDYXUYSWDWEY-QHCPKHFHSA-N 445.567 4.602 0 1 IJAF Cn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc2c3ccccc3nc-2c1O 100705328 JFLMPIGNYLMDER-UHFFFAOYSA-N 433.320 4.816 0 1 IJAF O=C1[C@@H]2C[C@H]2C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)=NN1c1ccc(F)cc1 103260484 MIFDMQMAVDEZME-DNQXCXABSA-N 433.527 4.608 0 1 IJAF O=c1[nH]nc2c3c(cccc13)N[C@@H](c1ccc(CN3CCC3)cc1)[C@@H]2c1ccc(F)cc1 117873070 UMTZOWPWZLHANK-UPVQGACJSA-N 426.495 4.567 0 1 IJAF CC(=O)Nc1ccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)cs2)cc1 118599464 JYLJLCYOMKXDOT-JOCHJYFZSA-N 435.549 4.901 0 1 IJAF CCCC[C@H](/C=C/C=C(\C)[C@H]1OC(=O)[C@@H](/C=C(C)/C=C/[C@H](O)[C@@H](C)C(C)=O)[C@@H]1C)CO 136086874 ILWNCKYWOXQWIB-CWFLNTGKSA-N 432.601 4.554 0 1 IJAF COC(=O)[C@H]1[C@@H](O[C@@H](c2ccccc2)c2ccc(Br)cc2)C[C@@H]2CC[C@@H]1N2C 169372571 SPMFHRZZZBQTCP-KGWSWXIGSA-N 444.369 4.579 0 1 IJAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@@H]1CC[C@@H](NCc2ccccc2)C1 201105123 NJUUCICJDSRZLT-SBXRFNHQSA-N 432.608 4.792 0 1 IJAF COC(=O)C[C@H](c1ccccc1)c1c2c(c(O)c3c1O[C@H](C)[C@@H](C)C3=O)C=CC(C)(C)O2 238747265 RAHPEWVPJAMHRZ-IIDMSEBBSA-N 436.504 4.871 0 1 IJAF CCOc1cc([C@H]2N[C@@H](c3ccc(O)c(OCC)c3)[C@H]3C[C@H](C)C[C@H]2C3=O)ccc1O 254124641 JSAOKNDKASPRJT-YFFHVLODSA-N 425.525 4.512 0 1 IJAF O=C(O)/C=C\c1ccccc1-c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 586881360 WYJPRYHYZOHHKU-WAYWQWQTSA-N 427.176 4.989 0 1 IJAF Cc1ccc2c3c(cc(-c4cc(N5CCC(O)CC5)ccc4N)nc13)-c1ccccc1C2=O 587098755 VWZUZDNYZSCVLJ-UHFFFAOYSA-N 435.527 4.965 0 1 IJAF C[C@]1(c2cc3c(s2)SCC(=O)N3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587373672 MUGDPJZWNKLPSN-DENIHFKCSA-N 441.505 4.911 0 1 IJAF COC(=O)c1cc(F)cc(-c2cccc([C@@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c2)c1 587430068 ZOWPDTJEIKJFMP-QFQXNSOFSA-N 432.447 4.951 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(S(=O)(=O)C3CCCC3)cc1)CC2=O 587484802 HNZGJKOIKVUFPW-XMMPIXPASA-N 428.550 4.942 0 1 IJAF O=C(O)Cc1ccc2c(c1)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1ccccc1C2=O 587529295 NAGSDUKFUOUUDY-NDEPHWFRSA-N 438.479 4.646 0 1 IJAF COc1ccccc1-c1nn(C)cc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582556 PUGMMFJCZCATIM-BWKNWUBXSA-N 428.444 4.504 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12c1ccccc1Oc1cc(O)cc(O)c12 587612520 VPSRIVSMUIINCX-BVAGGSTKSA-N 440.407 4.815 0 1 IJAF COc1ccc(Br)c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587679343 QLMWWZSBIRIGMA-VVVCHXIZSA-N 429.127 4.983 0 1 IJAF Cc1nn2c(C(F)(F)F)ccnc2c1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587723011 UQEORYQURQYHMT-ZKANADHPSA-N 443.242 4.582 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@@H]2CCCN2C(=O)OC(C)(C)C)N1 587761113 OMBCTEATYSZCTK-UFAGZECESA-N 427.358 4.737 0 1 IJAF Brc1cnc(Br)c2[nH]c(COC34CC5CC(CC(C5)C3)C4)nc12 587950360 KLGWNGUPQNANPW-UHFFFAOYSA-N 441.167 4.968 0 1 IJAF Cn1c(C(=O)OCc2ccccc2)cc2c(-c3ccc(NC(=O)C(C)(C)C)cc3)ncnc21 653856186 FRXKDNXBGFMYCP-UHFFFAOYSA-N 442.519 4.977 0 1 IJAF Cc1ccc([C@]2(c3ccc(CN4CCCC4)cc3)NCCc3c(C(=O)O)cccc32)cc1 963131096 MLISKJWUYFVGPE-MUUNZHRXSA-N 426.560 4.727 0 1 IJAF Cc1ccc2[nH]c(C)c([C@H]3c4scnc4C[C@H](C(=O)O)N3C(=O)OC(C)(C)C)c2c1 963152038 SUFVFZXLUPIYAJ-AEFFLSMTSA-N 427.526 4.577 0 1 IJAF CC(C)Cc1cc(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)nn1-c1ccccc1 1772606102 PVAKXRRYFMYCDE-UHFFFAOYSA-N 425.598 4.847 0 1 IJAF CCc1cc(CN2CCC(C(=O)NC(C)(C)C)CC2)cc(NC(=O)c2ccc(F)cc2)c1 1772630493 YTZWSWBHONJAGA-UHFFFAOYSA-N 439.575 4.767 0 1 IJAF O=C(NCc1cccnc1)c1cc2c([nH]c3ccccc32)c(C(=O)c2c[nH]c3ccccc23)n1 1857546279 IYOYSJYXGDKXAV-UHFFFAOYSA-N 445.482 4.753 0 1 IJAF Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc(Cl)c(F)c3)nc21 1857636591 SVZOKVCQNVFKPF-UHFFFAOYSA-N 427.819 4.830 0 1 IJAF C[C@@H](CO)CCC(=O)[C@H](C)[C@@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356519529 GDKGOXUWEBGZBY-KGUQROESSA-N 430.629 4.719 0 1 IJAF C[C@]1(C(=O)NCc2ccccc2Br)CCN1Cc1ccc(-c2ccccc2)o1 61902480 ZNXOYYSPWPGTDP-HSZRJFAPSA-N 439.353 4.990 0 3 IJAF O=C(N[C@H]1CCCC[C@H]1O)c1c(-c2ccc(F)cc2)noc1-c1ccc(Cl)cc1F 773454 GKTHVKCTZJARON-ZWKOTPCHSA-N 432.854 4.974 0 1 IJAF CCCN1CCN(c2ncnc3sc(C(=O)Nc4ccc(F)c(Cl)c4)c(C)c23)CC1 2931467 LFUYPLRZSCPGNX-UHFFFAOYSA-N 447.967 4.577 0 1 IJAF CCO[C@@H](Cc1ccc(OCC=C2c3ccccc3OCOc3ccccc32)cc1)C(=O)O 12358182 RLSCYFBKAZIYJD-SANMLTNESA-N 446.499 4.958 0 1 IJAF COC(=O)c1[nH]c(C(=O)OC)c(-c2c[nH]c3ccc(O)cc23)c1-c1c[nH]c2ccccc12 13387715 SZBJDRXMLSSPCV-UHFFFAOYSA-N 429.432 4.590 0 1 IJAF biogenic,in-vivo CCCC[C@H](Br)C(=O)C(Br)=C(Br)Br 14722002 LTFKWKIEPWUEFB-YFKPBYRVSA-N 441.783 4.863 0 1 IJAF biogenic COc1ccc(N2C(=O)[C@H]3Cc4c([nH]c5ccccc45)[C@@H](c4ccc(C)cc4)N3C2=O)cc1 15956279 FMLIWRBWDKUAGV-ILBGXUMGSA-N 437.499 4.968 0 1 IJAF biogenic C[C@]12CC[C@@H]3[C@H](CC[C@@H]4NC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)N1CCCc2ccccc21 26955190 RRUPVLIBPJJDSA-ZSLRLFCASA-N 432.608 4.879 0 1 IJAF COc1ccc(CNC(=O)c2cnc(Nc3cccc(Cl)c3)nc2C(F)(F)F)cc1 28645316 MEXBJYRZNIYVQS-UHFFFAOYSA-N 436.821 4.831 0 1 IJAF O=C(Nc1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1ccccc1NCc1ccncc1 28951867 DKDIYRYSJHNWTO-UHFFFAOYSA-N 433.361 4.903 0 1 IJAF CN(C)C(=O)c1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1 39470897 YBUFDDGLSIKXKX-FQEVSTJZSA-N 441.535 4.585 0 1 IJAF Cn1cc(C2=C(c3coc4cc(F)c(F)cc34)C(=O)NC2=O)c2ccc3ccccc3c21 40950168 CMNDAEBGRVBJOA-UHFFFAOYSA-N 428.394 4.923 0 1 IJAF O=C(NC1CCCCC1)N1CCC(N[C@@H](c2ccc(Cl)cc2)c2cccnc2)CC1 72101238 HDBLROBNWPJKMF-QHCPKHFHSA-N 426.992 4.921 0 1 IJAF CC(=O)NCCc1ccc(C(=O)CCCN2CCC(c3ccc(Cl)cc3)CC2)cc1 73170048 WIKHLOSAQOFDGC-UHFFFAOYSA-N 426.988 4.861 0 1 IJAF COc1cc(-c2nc(N3CCC(C)CC3)ncc2-c2nc(C)c(C)o2)cc(OC)c1OC 82167192 XZJAOJCZJGTWFE-UHFFFAOYSA-N 438.528 4.678 0 1 IJAF COC(=O)c1ccc(-c2nc3c(NC4CCCCCC4)ncnc3n2C[C@H]2CCCO2)cc1 82222757 NAVBWSARUCZHCZ-HXUWFJFHSA-N 449.555 4.594 0 1 IJAF CC(C)[C@@H](NC(=O)Cc1cccc(F)c1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1 95572116 VMSWIVPXQFNVHA-HSZRJFAPSA-N 430.951 4.569 0 1 IJAF CCSc1nc(-c2cc(OC)c(OC)c(OC)c2)c(-c2ccc(OC)c(OC)c2)[nH]1 96906256 CVKDUWNWJTZZJI-UHFFFAOYSA-N 430.526 4.899 0 1 IJAF Cc1ccc(CNC(=O)[C@@H](CCO)N(C)CCCC(c2ccccc2)c2ccccc2)cc1 96915173 RYBSEJJKRWIQHV-MUUNZHRXSA-N 444.619 4.906 0 1 IJAF CCOCCN(C(=O)Nc1nc2ccccc2s1)c1ccc(OC(C)(C)C(=O)O)cc1 103246813 FZQNDWWSCUIHDD-UHFFFAOYSA-N 443.525 4.613 0 1 IJAF CN1C(=O)CCCCCCCCC(=O)OC[C@H]2[C@H](C[C@@H]3CC[C@@H]2N3C)c2ccc1cc2 169354509 DBPGONCPPLDYIH-KIHHCIJBSA-N 426.601 4.893 0 1 IJAF COc1ccc(-c2cc(-c3ccccc3)[nH]c2C(=O)Cc2cccc(CC(=O)CO)c2)cc1 169701393 FPGURIGLHQOQAG-UHFFFAOYSA-N 439.511 4.887 0 1 IJAF CCC(CC)(COc1ccc(-c2ccc(-c3ncc(C(F)(F)F)[nH]3)cn2)cn1)C(=O)O 204760803 WZRZMFPDMQQWEW-UHFFFAOYSA-N 434.418 4.822 0 1 IJAF C[C@@H]1CO[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C(=O)[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)C(=O)C1 255287845 ZUSFBOUWGDEMLZ-RHKYWGCLSA-N 430.629 4.815 0 1 IJAF O=c1ccc2cc(-c3nc4c(OC(F)(F)F)cc(Br)cc4[nH]3)ccc2o1 586918743 RMCRRYQRZGABLO-UHFFFAOYSA-N 425.160 4.997 0 1 IJAF O=[S@](CCCc1nc2ccc(OC(F)(F)F)cc2[nH]1)c1ccc(Br)cc1 586961292 UFJVBBYCPMLRFZ-AREMUKBSSA-N 447.276 4.964 0 1 IJAF CCOc1ccccc1[C@](N)(c1nc2cc(F)cc(Br)c2[nH]1)C(F)(F)F 587091478 DNPOIDXSQSBOOL-INIZCTEOSA-N 432.215 4.628 0 1 IJAF CN1C(=O)[C@H](c2cc3c4c(cccc4n2)CC3)C(=O)[C@H]2c3c[nH]c4cccc(c34)C[C@@H]2C1(C)C 587211368 FAKLUJNIFHGPAA-RRWZXMNXSA-N 449.554 4.674 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(=O)n(Cc3ccc(Cl)c(Cl)c3)c1)O2 587373358 CUCOMTIGXBZFAP-HXUWFJFHSA-N 429.303 4.801 0 1 IJAF 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O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1ncccc1-c1nc(C2CC2)no1 587656758 MXHFXVNUBCDTCN-UHFFFAOYSA-N 443.413 4.653 0 1 IJAF C[C@H]1[C@H](C)CCC[C@H]1NC(=S)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587657588 ACZDKHMVOZYOMT-LAPQFRIASA-N 427.520 4.889 0 1 IJAF CCN(CC)c1ccc(-c2nn(-c3cc(C(=O)O)ccc3C)c(=O)c3ccccc23)c(O)c1 587664787 JAMLWMSDTNPFDV-UHFFFAOYSA-N 443.503 4.611 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)c2ccccn2)(C(F)(F)F)N1 587708137 ZJJZMGXDAIYGHA-BMLIUANNSA-N 431.227 4.548 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](Cc2ccc3ccccc3c2)(C(=O)O)N1 587827982 NAXHDUAVNZNRIG-XMHCIUCPSA-N 428.301 4.798 0 1 IJAF CCc1ccc(-c2cnnc(-n3nc(-c4ccccc4C(F)(F)F)cc3OC)n2)cc1 587863182 TUEYFECOVHZUCA-UHFFFAOYSA-N 425.414 4.981 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)COc1cc(C)c(Cl)c(C)c1 587867203 UQTZYKJGFVJIAJ-UHFFFAOYSA-N 439.821 4.962 0 1 IJAF C[C@@H](O)[C@@]1(c2c[nH]c3ccccc23)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961778769 RQFCCPQYNPVJSC-CRYYWNKWSA-N 447.579 4.944 0 1 IJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]12C=C(c1ccccc1)CCC2 963134465 APAZUCFRJNPOJI-JPYJTQIMSA-N 426.538 4.852 0 1 IJAF COc1ccc(-c2nc(-c3ccnc(C)c3)c3n2C[C@@H](C)OCC3)cc1OC(F)(F)F 1772592984 RPYXHBDWVNJFMK-CQSZACIVSA-N 433.430 4.789 0 1 IJAF Cn1c(C(=O)N2CCC[C@@H](C(=O)NCCCSC3CCCCC3)C2)cc2sccc21 3959076 YAQLJXYAOXJXGI-QGZVFWFLSA-N 447.670 4.664 0 3 IJAF O=C1OCCN1C(=O)[C@H]1[C@H](c2ccccc2)C(c2cccc(Cl)c2)=NN1c1ccccc1 13813529 NKSHKCKWVAZTJV-FYYLOGMGSA-N 445.906 4.696 0 3 IJAF aggregator CCc1nc2ccc(C(=O)N(C)Cc3ccccc3)cn2c1N(C)Cc1ccc(OC)cc1 61902768 NQRKCJPMMMGWGL-UHFFFAOYSA-N 442.563 4.814 0 3 IJAF C[C@H]1[C@@H](OC(=O)Nc2ccc(Br)cc2)CC[C@@]23CCCN2C(=O)CCC[C@@H]13 205708633 ICBCRIXOWGYRDN-BBTHKVSRSA-N 435.362 4.957 0 3 IJAF C[C@H]1CCC[C@H](NC(=O)CNC(=S)N(Cc2ccccc2)Cc2cccs2)[C@@H]1C 13544536 FBORSIAAQPABHS-UEXGIBASSA-N 429.655 4.566 0 1 IJAF CCC[C@H](COC)n1c(CC)nc2c1C(=O)N(C)CN2c1ccc(Cl)cc1Cl 13582796 WUGHUPVRXDBFKH-CQSZACIVSA-N 425.360 4.921 0 1 IJAF COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2C/C=C/CC(C)C)cc1 13746849 KWDUVLWHXLHJDG-ACYMWBFOSA-N 437.536 4.868 0 1 IJAF Cc1cccc(C(=O)NC(C)C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1 28527427 QUIUXACFUWSXQF-UHFFFAOYSA-N 430.430 4.590 0 1 IJAF COC(=O)N/C=C/CC[C@H](C)c1cc(O)c(C(=O)NC/C=C(\C)CCC=C(C)C)c(=O)o1 28952585 ANZRWERSHDYRCR-JZTQIZPSSA-N 446.544 4.521 0 1 IJAF N[C@@H]1CCc2ccc(OCCNC(=O)CC3CC3)cc2[C@@H]1Cc1ccc(Cl)c(Cl)c1 88260735 QAZDEMPMURASQS-NZQKXSOJSA-N 447.406 4.888 0 1 IJAF CC(C)(C)c1ccc(Nc2nnc(-c3cccc(S(N)(=O)=O)c3)c3ccccc23)cc1 95591775 KKMBIRFSXYZYDA-UHFFFAOYSA-N 432.549 4.985 0 1 IJAF O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1ccc(Cl)cc1)N1CCCC1 100705727 MUPYXTKSWZQJDW-UHFFFAOYSA-N 438.940 4.599 0 1 IJAF O=C1CCc2ccc(OC/C=C\CN3CCN(c4cccc5sccc45)CC3)cc2N1 115090019 PFDUTSYNBVBRFL-UPHRSURJSA-N 433.577 4.543 0 1 IJAF C[C@H](NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)n[nH]c2n1)c1ccccc1 117513053 KFHGSCZEZXGFSX-AWEZNQCLSA-N 440.425 4.900 0 1 IJAF [C-]#[N+]c1cccc(-c2ccc3c(c2)[C@]2(N=C(N)N(C4CC4)C2=O)C2(CCC(OC)CC2)C3)c1 201224055 WHOUPYXUJIDWIV-IOQAHRNWSA-N 440.547 4.550 0 1 IJAF COc1ccccc1Oc1ccc(C(F)(F)F)cc1C(=O)Nc1ccc(C(=O)O)nc1 212213759 BQNMADFVJFWVJU-UHFFFAOYSA-N 432.354 4.852 0 1 IJAF COc1ccc(C(=O)Nc2cccc(NC(=O)c3cccc(Br)c3)c2)cc1 299841417 ZSVXSGNTYRBHGW-UHFFFAOYSA-N 425.282 4.962 0 1 IJAF COC(=O)c1cc2nc(CCC(=O)c3ccc(N)cc3)[nH]c2c(F)c1Nc1ccccc1 587251591 JNNGNWGPCLKKSW-UHFFFAOYSA-N 432.455 4.630 0 1 IJAF COc1ccc(Br)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587537946 BXTCZHXIDYBTKX-RXVVDRJESA-N 427.250 4.866 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]c2ncc(Br)cc12 587546534 OPANGUAMNSAJAM-XLIONFOSSA-N 437.249 4.734 0 1 IJAF C[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587582678 MZKMXMINCKCYOD-BXEPQMNJSA-N 439.508 4.760 0 1 IJAF COC(OC)c1oc2ccc(O)cc2c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587615682 GXURGSUYNZBIHP-NZQKXSOJSA-N 448.427 4.838 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Br)cc2C(=O)O)N1 587677265 HSRYTISHVNLSKR-ZKANADHPSA-N 443.110 4.673 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](C(=O)c2cccc(Br)c2)N1 587681264 RSYGBRRXVQQDKT-XXFAHNHDSA-N 427.111 4.809 0 1 IJAF Cc1c([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)nnn1-c1ccc(Cl)cc1 587695169 IGKMRKVSXDGRDM-YBTHPKLGSA-N 449.755 4.928 0 1 IJAF COc1ccc([C@@]2(CCn3ccnc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587753512 JJJUZRGWTVHKOG-OYHNWAKOSA-N 444.348 4.661 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CNC(=O)OC(C)(C)C)(c2ccccc2)N1 587756622 RMAMHQOYQLUPIE-RCDICMHDSA-N 449.364 4.891 0 1 IJAF CCOc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OC(=O)CC 587801874 OHWYHBCWYQRWII-LAJNKCICSA-N 436.321 4.926 0 1 IJAF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OC(=O)C1CC1 587811400 ZXLJFHJKICAOHL-GIPWTMENSA-N 434.305 4.536 0 1 IJAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]1(c1cccnc1)C1CCOCC1 961784361 MWXFRSVMUMNKMB-HHHXNRCGSA-N 449.595 4.903 0 1 IJAF COc1ccc([C@H]2NCCc3ccc(F)c(C)c32)cc1CSc1ncccc1C(=O)O 962371089 GIQNMVRJWMQJTN-JOCHJYFZSA-N 438.524 4.763 0 1 IJAF CCCc1ccc([C@@]2(C(=O)OCC)c3cccc(F)c3CCN2[C@H]2CCSC2)cc1 962711012 PEXMPHFIURZYTM-CPJSRVTESA-N 427.585 4.949 0 1 IJAF CC[C@H]1Nc2ccccc2NC2=C1[C@]1(CC(C)(C)C2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963521309 AZFLLKKMWCGKDO-OGHKIJNOSA-N 447.579 4.885 0 1 IJAF N=C(N)N1CCC[C@H]1Cc1nc(-c2ccc(Nc3nc(-c4ccccc4)cs3)cc2)no1 1772596759 CVHTYPVTSJONIL-SFHVURJKSA-N 445.552 4.504 0 1 IJAF CCC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)C(C)=C2C[C@@H]2C(C)=CC[C@H](OC(C)=O)[C@@]12C 2356387977 NAKVJBOANQPPSJ-HNTODFAGSA-N 430.541 4.585 0 1 IJAF C[C@H](C(=O)C1=NC[C@H](C)C1)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C(=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356607087 AAYKNQSAVBPQIG-OCTCTIHJSA-N 427.629 4.871 0 1 IJAF CC(C)c1ccc(C(=O)N2CCC[C@@H](c3cc(C(=O)NCc4ccccc4)no3)C2)cc1 61929846 OVQKAISDDICPRR-JOCHJYFZSA-N 431.536 4.748 0 3 IJAF CCCCCCC1=NO[C@H](c2ccsc2)[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 4216403 VWKOQIRHGVEDHW-YSIASYRMSA-N 449.617 4.888 0 1 IJAF CCOC(=O)/C=C1\Nc2ccccc2[C@@]12CCc1c([nH]c3ccccc13)[C@@H]2C(=O)OCC 5597121 YOSABUILDZLTOV-PUFCCJKWSA-N 430.504 4.571 0 1 IJAF O=c1c2cc(F)c(-c3cncc([C@H]4CCCCN4)c3)cc2n(C2CC2)c2snc(O)c12 28569583 JWMUMIGYFFWLMX-GOSISDBHSA-N 436.512 4.667 0 1 IJAF COc1ccc(CN2CCN([C@@H](c3ccccc3)[C@@H](O)c3ccc(Cl)cc3)CC2)cc1 39238988 WUGJVBVRYOODFP-UIOOFZCWSA-N 436.983 4.941 0 1 IJAF COc1cc2nc(NCCCN3CCCC3)nc(NC3CCCCCC3)c2cc1OC 40835274 RWSDXGHFXHEFKF-UHFFFAOYSA-N 427.593 4.680 0 1 IJAF Cn1nc(-c2ccc(C(C)(C)C)cc2)cc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1 40847207 MNZSYDYUUQTJOB-UHFFFAOYSA-N 449.551 4.557 0 1 IJAF COc1cccc(NC(=O)[C@@H](Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)c1 45386923 COPFNINVTDIILJ-QFIPXVFZSA-N 431.517 4.953 0 1 IJAF O=C1COc2ccc(/C=C3\SC(=S)N=C3O)cc2N1Cc1ccc(F)c(Cl)c1 51768799 KWDKVVZOYYHCRG-APSNUPSMSA-N 434.901 4.734 0 1 IJAF O=C1CCc2ccc(OCCCCN3CCN(c4ccccc4C(F)(F)F)CC3)cc2N1 95552785 NXHZOGJHNYRAGN-UHFFFAOYSA-N 447.501 4.571 0 1 IJAF C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(C)c(C)c4)ncnc3cc2OC)CC1 141755652 LFPBECNNURKVAZ-UHFFFAOYSA-N 432.524 4.555 0 1 IJAF Cc1cn(C2CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)CC2)c2ccc(F)cc12 169699812 FGFFLTQSTXVEQW-UHFFFAOYSA-N 430.545 4.902 0 1 IJAF CNC(=O)c1ccccc1Nc1nc(Nc2cccc3ccoc23)nc2c1C(C)(C)CN2 221664985 OPCODEZXCACKKJ-UHFFFAOYSA-N 428.496 4.773 0 1 IJAF Cc1ccc(-c2nnc(SCc3nc4ccc(-c5ccc(N)c(N)c5)cc4[nH]3)n2C)cc1 586965366 JQCJUJHFDZVDLF-UHFFFAOYSA-N 441.564 4.791 0 1 IJAF COc1cc(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc(Cl)c1OCC(C)C 587046218 NOYKWOTVTKTTLS-UHFFFAOYSA-N 428.964 4.679 0 1 IJAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2cnc3ccccc3c2[nH]1 587109564 YTHOUQWBARMNDA-QGZVFWFLSA-N 446.454 4.656 0 1 IJAF C[C@@H](Oc1ccc(F)c(F)c1)c1nc2c(Br)cnc(Br)c2[nH]1 587150201 LCXKILMCFYOPBV-ZCFIWIBFSA-N 433.050 4.901 0 1 IJAF COC(=O)c1ccc(Oc2ccc3nc(CC(=O)Nc4cccc(C)c4C)[nH]c3c2)cc1 587239559 SHIBSCAFJSWSSE-UHFFFAOYSA-N 429.476 4.940 0 1 IJAF COc1cc2c3c(c1)O[C@@](CCc1ccccc1)(c1ccccc1OC[C@@H]1CO1)[C@@H](C2)C3=O 587457176 ZWZPRHVNLCAGOV-ZKOMGTKCSA-N 442.511 4.749 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](c1cccc(Br)c1)([C@@H](C)C(=O)OC)CC2=O 587457543 JXUFLIFGJKFRST-WHEQGISXSA-N 447.325 4.777 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](C)(c1sc3c(c1C)C(=O)N/C(=C\Cl)N3)CC2=O 587492752 BWRHWFBZEXTUSM-ZVYZCIRASA-N 432.929 4.788 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccc(O)cc2OC(=O)[C@@H]1c1ccccc1 587494704 ZVBADIOINAJCEN-JYFHCDHNSA-N 430.456 4.614 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cnc3sc(C(=O)OC)c(C)c3c1)CC2=O 587496807 UZRSYRLVZFFFSH-HSZRJFAPSA-N 425.506 4.930 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(NC(=O)OC(C)(C)C)nc2)N1 587740228 DGTUCYLZSNSKIP-BBATYDOGSA-N 436.325 4.954 0 1 IJAF CCCOc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc2nc(N)oc12 587749041 ZVJLWURIMBPMGM-YPMLDQLKSA-N 434.309 4.724 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccn2-c2ccc3c(c2)OCO3)N1 587756632 SPCADBNNIXEZCA-GTJPDFRWSA-N 429.289 4.731 0 1 IJAF COc1cc(OC)c([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C(C)=O 587808856 QZIJWZBFCWYXMW-WIUDPPPLSA-N 436.321 4.606 0 1 IJAF CC(C)(O)c1ccc(N[C@@H]2CCN(c3nnc(Cc4ccccc4)c4ccccc34)C2)nc1 653817028 WBEZWGMWHLOPON-OAQYLSRUSA-N 439.563 4.534 0 1 IJAF CC[C@@]1(c2c[nH]c(C(=O)NCc3ccco3)c2)c2ccsc2CCN1Cc1cccn1C 962377012 WIMWGUMYGWASHR-RUZDIDTESA-N 448.592 4.650 0 1 IJAF COc1ccc(OC(F)(F)F)cc1-c1cc(F)cc([C@H](CC(=O)O)c2ncco2)c1 1772645232 IORXRGGBCWZXGE-INIZCTEOSA-N 425.334 4.995 0 1 IJAF Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2nc(N3CCCCC3)sc2C)c1 1857541901 RAGMIRCJBQDVNK-UHFFFAOYSA-N 438.553 4.551 0 1 IJAF COc1ccc(C(=O)Oc2cc(N(C)c3cc(=O)oc4ccccc34)ccc2OC)cc1 1857543008 QRPYNDHXCFGZJY-UHFFFAOYSA-N 431.444 4.797 0 1 IJAF Cc1cccc(N(C(=O)c2ccc[nH]2)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)c1C 1857568004 WQYIGVIAVLPEHR-XMMPIXPASA-N 430.552 4.864 0 1 IJAF CCOP(=O)(OCC)[C@H](Nn1c(C)nc2sc(CC)cc2c1=O)c1ccccc1 1857616658 CJHKRLOFECNHLP-SFHVURJKSA-N 435.486 4.837 0 1 IJAF O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21 1857647534 FWISBZLWEAEHTL-OBNJBMLMSA-N 441.424 4.577 0 1 IJAF CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C[C@@]45OC[C@@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C 2356485395 FGMDCYOFHYPQLK-FTUASRNISA-N 430.629 4.960 0 1 IJAF CC(=CCN1CN(C)c2ncnc(N)c21)CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(CO)=CCC[C@@H]21 2356782543 FNNGFBVJNBBRIH-JJOHKHTFSA-N 439.648 4.770 0 1 IJAF CN(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2C2CCCCC2)cc1 2970112 CKILCXCVCLCKBM-UHFFFAOYSA-N 436.581 4.699 0 3 IJAF O=C(N[C@@H]1CCCCN(Cc2cccc(C(F)(F)F)c2)C1=O)C1C2CC3CC(C2)CC1C3 199411559 VJPWPPNQVGUXHF-TVVVCHRXSA-N 448.529 4.775 0 3 IJAF BrC1=CN2C[n+]3cc(Br)c4ccccc4c3N=C2c2ccccc21 1663452 MDXOYGRZHOVKLW-UHFFFAOYSA-N 442.134 4.948 0 1 IJAF CC1(C)C=Cc2c(cc(O)c3c(=O)c4c(oc23)-c2c(O)cc(O)c3c2[C@H](C4)C(C)(C)O3)O1 13414433 OCZFLOUWXXGBPC-LBPRGKRZSA-N 434.444 4.572 0 1 IJAF biogenic,in-vitro CCCC[C@H](Cl)C(=O)C(I)=C(Br)Br 13449973 QSZCODFRBZVXSL-YFKPBYRVSA-N 444.332 4.747 0 1 IJAF biogenic O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CCCN1C(=S)NCc1ccccc1F 13780782 JRQRQMINYXEZFS-QHCPKHFHSA-N 447.579 4.570 0 1 IJAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C1CCCCCC1 43075985 UZBTYZVTPYTUJR-MHZLTWQESA-N 444.531 4.517 0 1 IJAF CN(C)C[C@H]1C[C@@H](c2nc(-c3cccc(OCc4ccccc4)c3)c3c(N)nccn32)C1 101107580 VGKYCQHCDYKNJN-XUTJKUGGSA-N 427.552 4.613 0 1 IJAF CO[C@]1([C@@H]2CSC(=O)N2)C[C@H]2C[C@@H](CC[C@H](C)/C=C\C=C\CC/C(C)=C\C(=O)O2)O1 101707031 OMIWHGSTKKBVOY-ZQKSFVMKSA-N 435.586 4.514 0 1 IJAF O=C1O/C(=C\c2ccc(OCc3ccccn3)cc2)C(Br)=C1Br 103231867 QRNWQFRSONLXNU-ZROIWOOFSA-N 437.087 4.560 0 1 IJAF COC(=O)COc1ccc(Cl)cc1[C@@H]1C2=C(O)CC(C)(C)CC2=NC(C)=C1C(=O)OC 103933024 JBBBBQXCHVBENJ-FQEVSTJZSA-N 447.915 4.509 0 1 IJAF Cc1ccc(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)cc2)c(C(F)(F)F)c1 141370699 PCPKEWADYYXKGK-UHFFFAOYSA-N 445.441 4.755 0 1 IJAF O=c1[nH]nc(Cc2cccc(CNCCc3ccc(C(F)(F)F)cc3)c2)c2c1CCCC2 167306480 DTHXXJMVRZJDMB-UHFFFAOYSA-N 441.497 4.591 0 1 IJAF CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C[C@@H]5CCCC[C@]54C(C)=O)[C@@H]3CC(=O)[C@@]2(O)C1 299845149 DMAXEADUOQCSHM-NXRVECEJSA-N 444.612 4.630 0 1 IJAF CC(C)(C)c1cccc(C(=O)NCC2(NC(=O)c3cccc4nocc34)CCCCC2)c1 584904890 HBQXFVMSOMIMBK-UHFFFAOYSA-N 433.552 4.988 0 1 IJAF in-vitro CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(Br)cc(F)c2[nH]1 587113700 SHZCGCGJSRCHBI-QGZVFWFLSA-N 444.226 4.883 0 1 IJAF CCOC(=O)c1cnn(-c2ccc(-c3nc4cnc(Cl)cc4[nH]3)cc2)c1C(F)(F)F 587115121 OHFKOVMWJAAMEV-UHFFFAOYSA-N 435.793 4.660 0 1 IJAF COc1ccc([C@@]2(c3coc4ccc(O)cc34)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587453768 HCAUOXIPPORQBX-FQRUVTKNSA-N 428.440 4.847 0 1 IJAF Nc1ccc(Cl)cc1[C@]1(c2ccc[nH]2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587545094 GPEWHHMYHYVSBL-XUZZJYLKSA-N 432.863 4.861 0 1 IJAF O=C(c1ccc(COc2cccc(C(F)(F)F)c2)o1)n1ncc2ccc(Cl)cc2c1=O 587651678 NWFRLCDUARJDJD-UHFFFAOYSA-N 448.784 4.929 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCNc3c(Br)cccc32)N1 587683947 PRJGYKXGPMGRHI-YPMLDQLKSA-N 440.154 4.944 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCOc3c(Br)cccc32)N1 587687196 YELHMMSSEXBTDN-XTZNXHDOSA-N 441.138 4.911 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCCN3CCCC3)cc2)N1 587766029 MFNOFLQVODXLNR-OYHNWAKOSA-N 433.365 4.686 0 1 IJAF CCCN1CCN(c2ccccc2[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)CC1 587766476 NKXGZMPKXWUOIA-MWTRTKDXSA-N 446.408 4.744 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H]2CCN(C(=O)OCc3ccccc3)C2)N1 587776185 VOLZVSXDLLNDLZ-XXHMAFKTSA-N 447.348 4.822 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@H]2CCCN(C(=O)OC(C)(C)C)C2)N1 587777114 ZFYLRBXNSAPNHI-XLDJFRKUSA-N 441.385 4.985 0 1 IJAF CCOC(=O)CC[C@]1(c2cccc(C=O)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587800747 YUBSIWFMTQFXAE-JLCFBVMHSA-N 448.332 4.522 0 1 IJAF CCS(=O)(=O)c1ccc(Cl)cc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587850095 OYEQLDWICRZMGP-YPMLDQLKSA-N 446.769 4.659 0 1 IJAF Nc1oc2c(-c3ccnc(N4CCOCC4)c3)nccc2c1Nc1ccc(F)c(Cl)c1 653802006 ARHQGLADNSROFM-UHFFFAOYSA-N 439.878 4.845 0 1 IJAF Fc1cccc2c1CCN([C@@H]1CCSC1)[C@H]2c1c(Cl)cccc1N1CCOCC1 962710243 PNZIFNSTOMKGPI-WAIKUNEKSA-N 432.992 4.769 0 1 IJAF C[C@]1(c2cccc(OC(F)(F)F)c2F)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962972147 UEUSAQZBLGOBGV-APPDUMDISA-N 439.739 4.518 0 1 IJAF Cc1cc(C(=O)Nc2cccc([C@@H](C)N3CCC(C(=O)NC4CCCCC4)CC3)c2)ccn1 1772573066 PRWDMTVBPNPHQS-HXUWFJFHSA-N 448.611 4.864 0 1 IJAF CCc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl 1857596532 WEMWEQGYQWENGE-UHFFFAOYSA-N 439.003 4.716 0 1 IJAF CCCCCN1CC(=O)N2C[C@H](c3ccc(CC)cc3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2127632 FXQZJMIAWYHQRM-SKCUWOTOSA-N 443.591 4.952 0 1 IJAF biogenic CCOc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCc1ccccc1N 4037343 WENBMKLHVZHYEC-ISKFKSNPSA-N 449.938 4.729 0 1 IJAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2F)[C@@H]1C(=O)NCCCOC 4214011 RFJXHKXIHIYKFL-RTBURBONSA-N 443.357 4.755 0 1 IJAF Cc1ccc2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c(-c3ccccc3)nn2n1 13582736 GHVWPRGGKCMKBF-UHFFFAOYSA-N 436.475 4.677 0 1 IJAF Nc1nc2ccc(C(=O)c3ccccc3C(F)(F)F)cn2c1C(=O)c1c(F)cccc1F 14945546 VIVMZQHQZFAZLX-UHFFFAOYSA-N 445.347 4.676 0 1 IJAF COc1ccc2c(c1)CC[C@H]([C@H]1CC[C@H](OC(C)=O)[C@@]1(C)CC(=O)NCc1ccccc1)C2 28363008 LYFMJNCAIUZPQQ-IWEUKVTLSA-N 449.591 4.855 0 1 IJAF CCc1nnc(SCC(=O)Nc2ccc(C)cc2Br)n1-c1ccc(C)cc1 35002832 YELSKBGYYQUHJW-UHFFFAOYSA-N 445.386 4.940 0 1 IJAF COc1ccc(C(=O)CCCN2CCc3cc(OCc4ccccc4)ccc3[C@H](O)C2)cc1 64560088 OYLYZHZQJGNNIP-MUUNZHRXSA-N 445.559 4.829 0 1 IJAF Cc1ccc(-c2ncn(-c3ccc(Nc4ncc5ccc(-c6cn[nH]c6)cc5n4)cc3)n2)cn1 71316053 BMZLRKZLCCIVNX-UHFFFAOYSA-N 445.490 4.715 0 1 IJAF COc1ccc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc32)cc1 84615679 MEFDBKPVCGVLKV-UHFFFAOYSA-N 442.393 4.771 0 1 IJAF O=C(Nc1ccccc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1 95873421 LRCSABNVZACIKY-ZONZVBGPSA-N 441.575 4.810 0 1 IJAF OC[C@H]1[C@@H](c2ccc(/C=C/c3ccccc3)cc2)[C@H]2CN(Cc3ccncc3)CCCCN21 95874677 RIHDTBIOJCGHMQ-RYTSIVNMSA-N 439.603 4.677 0 1 IJAF Cc1nn(-c2ccc3c(c2)Nc2ccccc2S3)c2c1[C@@H](c1cccc(O)c1)NC(N)=N2 103238789 ZWNBSEOXOPZYGW-JOCHJYFZSA-N 440.532 4.733 0 1 IJAF CN(CCCOc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1)Cc1ccccc1 103251941 UULZWILQLKRCHW-UHFFFAOYSA-N 431.488 4.772 0 1 IJAF COC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1c1ccc([C@H](O)C2CCCCC2)cc1 137007666 PWDCKKKZECYAPI-BKRIMNEDSA-N 430.585 4.847 0 1 IJAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 139583789 WWHAXDOZLPIUEY-ZONFJZJOSA-N 430.629 4.829 0 1 IJAF COc1ncccc1[C@H]1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccco2)cn1 169696979 XRMCSIFZVBXVPE-FQEVSTJZSA-N 429.480 4.516 0 1 IJAF COc1cccc(N[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccc(S(C)(=O)=O)cc2)c1 218299372 XFAOQHMQXXTIOX-HSZRJFAPSA-N 434.517 4.616 0 1 IJAF C[S@](=O)c1ccc(NC(=O)c2cccc([S@](=O)Cc3ccc(Cl)cc3)c2)cc1 220637750 KHVZUGOGEHTJJT-WUFINQPMSA-N 431.966 4.638 0 1 IJAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@@H](c4ccc(F)cc4)C(F)(F)F)ncc23)ccn1 261122751 JUHQNRZVTMCCKF-IBGZPJMESA-N 444.392 4.893 0 1 IJAF Fc1c(Br)cc2nc(-c3ccc4[nH]nc(Br)c4c3)[nH]c2c1F 587006571 HUQOITSXVSWZTB-UHFFFAOYSA-N 428.034 4.909 0 1 IJAF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)c(O)c1 587241144 VIYXOZCHZKDJIE-UHFFFAOYSA-N 441.466 4.750 0 1 IJAF Cc1c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)nnn1-c1ccc(F)cc1 587330272 DQJDLWRHMPASTB-DHLKQENFSA-N 447.441 4.834 0 1 IJAF CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335517 HKNUCNFFBBELDZ-NHKZQCCDSA-N 439.483 4.658 0 1 IJAF O=C(O)CC[C@@]1(c2cc(F)cc(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336252 PZEHXFKJQBSCCY-UPVQGACJSA-N 442.389 4.929 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1cc(I)ccc1F)CC2=O 587472644 SRMIRESYDUMNSL-KRWDZBQOSA-N 426.225 4.795 0 1 IJAF C[C@H](Oc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cl)C(=O)O 587541484 FDENILYMXQMPQK-UJOSWYDYSA-N 440.835 4.600 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCNc3ccc(Br)cc32)N1 587681616 KAXHIOQZJMHPOV-MGNBDDOMSA-N 440.154 4.944 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1cc(O)ccc12 587826353 AIXZIRWLCQXZQC-SFDCACGMSA-N 438.296 4.664 0 1 IJAF COC(=O)CCC[C@@]1(c2cccs2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587846453 HNTYKYXHLWRQTK-BUXKBTBVSA-N 426.351 4.771 0 1 IJAF O=C(O)c1cc(-n2c(O)cc(-c3c(Cl)cccc3Cl)c2O)c(Br)cn1 587939235 JHROGTXMIDOKOM-UHFFFAOYSA-N 444.068 4.718 0 1 IJAF COc1ccc(Cc2cc(=O)n3c(c2C2CC2)SC[C@@H]3C(=O)Nc2ccccc2)cc1 653721496 PACBXDDGUWUHHH-OAQYLSRUSA-N 432.545 4.611 0 1 IJAF NC(=O)c1ccc(-c2ccc(-c3cc(C(=O)NC45CC6CC(CC(C6)C4)C5)no3)cc2)cc1 653848709 JCMOKCHFPAJAFO-UHFFFAOYSA-N 441.531 4.806 0 1 IJAF COc1cccc(SC[C@@]2(c3ccccc3)NCCc3c(C(=O)O)cccc32)c1OC 963125261 SLEVDURGGYOBQB-VWLOTQADSA-N 435.545 4.584 0 1 IJAF C[C@@]1(c2ccc(C(F)(F)F)cn2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963174983 GKRVFHUMRURRIC-ZBEGNZNMSA-N 438.755 4.635 0 1 IJAF CCCn1nc(C)c(Cl)c1[C@H]1N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963189930 XOKOXAKRTPGLKQ-ABAIWWIYSA-N 436.261 4.615 0 1 IJAF COc1ccc2c(c1)[C@@](C)(C1=C(C)N(C)c3ncnn3[C@H]1C)N(Cc1ccc(F)cc1)CC2 963301739 LLQOIADQXTVQMM-QYBDOPJKSA-N 447.558 4.684 0 1 IJAF COC(=O)N[C@H](c1cccc(C(=N)N)c1)P(=O)(Oc1ccccc1)Oc1ccccc1 1857549236 VNDFYKKDXBBDNB-NRFANRHFSA-N 439.408 4.676 0 1 IJAF CC=C(C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](CC=C3CO[C@H](O)[C@@H]32)C(C)(C)[C@@H]1OC(=O)[C@@H](C)CCC 2356429118 KTMAHCPMPKRWOV-CPFICDFBSA-N 448.600 4.560 0 1 IJAF CC(C)=CCCC(C)=CCc1ccc(O)c([C@@H]2OC(=O)c3cc(C(=O)O)cc(O)c32)c1O 2356440340 YEOVVCBEYCCOOP-HSZRJFAPSA-N 438.476 4.997 0 1 IJAF CC(C)[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@H](C)CC1=O 2356640762 PPYLXDSALBJJSA-POTIEXLOSA-N 430.629 4.814 0 1 IJAF CCOc1ccc(CN2CCC(C(=O)Nc3cccc(-c4ccn[nH]4)c3)CC2)cc1Cl 11935111 WCOQTOBKVVBVPZ-UHFFFAOYSA-N 438.959 4.980 0 3 IJAF COc1ccc(NC(=O)C[C@H]2C(=O)N(CCc3ccccc3)C[C@@H]2Cc2ccccc2)cc1 61923240 GUDDUGPDVORUFR-JYFHCDHNSA-N 442.559 4.584 0 3 IJAF CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccc(Br)c2)cc1 13762104 FRLZXIJLTHRCBS-UHFFFAOYSA-N 445.260 4.724 0 1 IJAF O=C(c1ccccc1)N1CCN(c2nnc(-c3ccccc3Cl)c3ccccc23)CC1 49089307 OUHVCVFZMGZUSS-UHFFFAOYSA-N 428.923 4.913 0 1 IJAF O=C(O)c1[nH]c(-c2ccccc2)nc1C(=O)N(CCc1ccccc1)Cc1ccccc1 64527446 XJLNQOIHQWKQEL-UHFFFAOYSA-N 425.488 4.660 0 1 IJAF CCCCOCC(c1ccccc1)(c1ccccc1)[C@@H](Oc1nc(C)cc(C)n1)C(=O)O 72171857 QZKVOFHKDDAVTN-QHCPKHFHSA-N 434.536 4.728 0 1 IJAF Cn1cc([C@@H](NC(=O)CCN2CCC(c3ccccc3)CC2)c2ccc(Cl)cc2)cn1 73404827 QOCYFWBUTVFXBJ-VWLOTQADSA-N 436.987 4.549 0 1 IJAF CC(C)CNc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3ccnn3)c1)=N2 101145105 DWJWAFNTGHMGGS-UHFFFAOYSA-N 442.445 4.817 0 1 IJAF CCC[C@H](Nc1cncc(-c2ccc(C(=O)NCCCCCN)c(C)c2)n1)c1cccnc1 137426824 MFFALQMXQVXOCC-QHCPKHFHSA-N 446.599 4.659 0 1 IJAF CCn1c(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)c(F)c2)cc2ccccc21 169703196 KOWYGQLUFIKFQX-UHFFFAOYSA-N 448.498 4.541 0 1 IJAF Cc1c2c(nn1C(C)C)C(=O)N(c1cc(Cl)c(=O)n(C)c1)[C@H]2c1ccc(Cl)cc1 220201665 RJCJQUKBDBNIOB-IBGZPJMESA-N 431.323 4.528 0 1 IJAF Cc1cc(C(=O)N2CCC3(CCN(C(=O)O[C@H](C)c4ccccc4)C3)CC2)cc2c[nH]nc12 473149209 JFJFSDOXASOCAD-LJQANCHMSA-N 446.551 4.697 0 1 IJAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc(F)cc(F)c2[nH]1 587140644 HIFJDJUVYXKIQB-INIZCTEOSA-N 431.867 4.699 0 1 IJAF N[C@@]1(c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)C[C@H]1c1ccccc1F 587154039 BTMKAJFDCAHXQT-QFYYESIMSA-N 430.199 4.705 0 1 IJAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2cccc(F)c2[nH]1 587221087 UTDIYRIESHJDCK-SFHVURJKSA-N 427.476 4.791 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1ccc(Oc4nc(Cl)ncc4F)c(OC)c1)[C@@H](C2)C3=O 587428212 XZUMVLGMDLEMEC-RBZFPXEDSA-N 442.830 4.567 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)N(CC)c2c(Br)cc(C)cc21 587458226 HZUDPEXNGIKFRB-QFIPXVFZSA-N 444.325 4.643 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cn2ccc(Br)cc2n1 587545949 UBKWVLQKAJEIHU-WIYYLYMNSA-N 437.249 4.505 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccc(OCCCn2ccnc2)c1 587579254 UBHIECRJYCWMHI-OZXSUGGESA-N 442.471 4.761 0 1 IJAF C[C@@]1(c2cnc(Nc3cccnc3)s2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587611302 HVGJHVNKGXLPCD-XXBNENTESA-N 431.473 4.864 0 1 IJAF CSc1nc(Cl)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(Cl)n1 587613817 PGZHDKSILGFKIS-LRDDRELGSA-N 435.288 4.914 0 1 IJAF O=C(c1ccc2c(c1)OCO2)c1c(C(F)F)[nH]c2c1c(Br)cc1n[nH]cc12 587622412 MRIXFMIWERTZST-UHFFFAOYSA-N 434.196 4.704 0 1 IJAF Cc1cc(Br)cnc1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587682363 LLPDPIPGGFGNPI-DYZYQPBXSA-N 428.143 4.852 0 1 IJAF CCOC(=O)C(F)(F)[C@@H]1CCC[C@]2(C1)N[C@H](C)Cc1ccc(F)c(Br)c12 587706406 PVXZOOYCIBEHDH-AEDCBLDQSA-N 434.296 4.706 0 1 IJAF COc1ccccc1[C@@H]1CC(=O)C[C@]2(C1)N[C@H](C)Cc1cc(Br)c(F)cc12 587809427 QIPMMKKFFJLLPD-QCPUYCGNSA-N 432.333 4.863 0 1 IJAF COCCCN1CCc2ccc(OC)cc2[C@@]1(c1ccccc1)c1cccc(CC(=O)O)c1 961321428 JOPLEUCWTAOCOW-MUUNZHRXSA-N 445.559 4.509 0 1 IJAF C[C@@]1(c2ccc(F)c(C(F)(F)F)c2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962669710 QDGFQKZPGBNGSB-YADHBBJMSA-N 432.417 4.755 0 1 IJAF COc1ccc(Cn2c(CCC(=O)N[C@@H](C)c3ccc(Cl)cc3)nc3cccnc32)cc1 1772629683 KPEAKGFXKHPCAB-KRWDZBQOSA-N 448.954 4.952 0 1 IJAF 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CCOC(=O)C(F)(F)[C@@H]1CCC[C@@]2(C1)N[C@@H](C)Cc1ccc(F)c(Br)c12 587706427 PVXZOOYCIBEHDH-SRBZOADZSA-N 434.296 4.706 0 1 IJAF COc1ccccc1[C@@]1(CC(=O)C(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587721810 QBZUACVTWLHYOS-PRWKNARSSA-N 442.275 4.599 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccnc2NC(=O)OC(C)(C)C)N1 587742781 MNYISKCITHCDQS-GTNSWQLSSA-N 436.325 4.954 0 1 IJAF CCOC(=O)Cn1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587760324 XSESVSWBQNHMRQ-MCMMXHMISA-N 445.332 4.730 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC[C@@]23CCN(C(=O)OC(C)(C)C)C3)N1 587773148 JKNVRUPWPPBKOO-HBUDHLSFSA-N 439.369 4.739 0 1 IJAF COC(=O)c1ccc([C@@]2(c3cc[nH]c3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587792526 ONVGOYUVMVTBPN-XMHCIUCPSA-N 443.316 4.529 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Cn1c(C)nc2ccccc21 587865956 QRARBMQWTAPABX-UHFFFAOYSA-N 428.414 4.966 0 1 IJAF O=C(O)c1cc([C@]2(c3ccc(F)cc3)NC3(CC3)Cc3ccc(Br)cc32)c[nH]1 961611803 DLVLLSXDCVDZLB-QFIPXVFZSA-N 441.300 4.585 0 1 IJAF 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NC(=O)c1cccc(COc2c(C3CCC3)ccc(-c3cnc4c(c3)OCCN4)c2F)c1 212134981 CCGAENZSMJYJDN-UHFFFAOYSA-N 433.483 4.637 0 1 IJAF Cc1c(Cl)ccc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c12 587170080 NYGYVFLUGDODTO-FQEVSTJZSA-N 429.904 4.732 0 1 IJAF COc1ccccc1NC(=O)C[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337408 PBZZAETVYIZBIS-UKILVPOCSA-N 435.451 4.686 0 1 IJAF Cc1c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cnn1-c1ccccn1 587342338 NCUJJXIEEJOZPG-NOZRDPDXSA-N 429.451 4.695 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3ccc4ccccc4c32)[C@H]1c1ccc(F)cc1 587347621 LUBVTANXAZMMLD-NVQXNPDNSA-N 425.415 4.891 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1c(-c4ccc(C)cc4)nn4ccnc(Cl)c14)[C@@H](C2)C3=O 587421120 NRMKKEPWLJQXRS-QMHKHESXSA-N 431.879 4.855 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(I)c(F)c1F)CC2=O 587469548 AJDINHZIFUMNQO-OAHLLOKOSA-N 444.215 4.934 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(Br)c2c(c1)OCO2 587543696 INEDLYIIZUBRMV-XLIONFOSSA-N 441.233 4.586 0 1 IJAF 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40567422 DGZLTMOQIZELRD-GDLZYMKVSA-N 434.855 4.737 0 1 IJAF O[C@H](CSc1ccccc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 43012044 OZJCUEXWIZYSQJ-INIZCTEOSA-N 445.934 4.795 0 1 IJAF C[C@]1(c2ccccc2)CC(c2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2)=NO1 103216811 YXADCYLGIOPAOO-XMMPIXPASA-N 435.430 4.967 0 1 IJAF CC(C)[C@H](C)[C@@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118937103 SBSXXCCMIWEPEE-TXDZRNBCSA-N 448.688 4.835 0 1 IJAF endogenous,in-man Cc1cc(C)c(-c2[nH]nc(OCC3CC3)c2C)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1 220792354 VOMQKLQUDIEMCE-UHFFFAOYSA-N 440.547 4.902 0 1 IJAF Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)c1 299819370 BYDITOSFLBIUDN-UHFFFAOYSA-N 442.563 4.642 0 1 IJAF Fc1c(F)c(F)c2[nH]c(/C=C/c3cc(Br)c4c(c3)OCCO4)nc2c1F 587002513 VTOYOFPMLDRBEX-OWOJBTEDSA-N 429.167 4.823 0 1 IJAF C[C@H]1CCCc2sc(-n3cccc3)c(-c3nc4c(S(=O)(=O)N(C)C)cccc4[nH]3)c21 587031898 BWUCFTGFQIIORS-AWEZNQCLSA-N 440.594 4.772 0 1 IJAF Cc1cc(-c2nc3c(OC(F)(F)F)cccc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587122904 AEPOHJUFEAODIT-UHFFFAOYSA-N 439.337 4.698 0 1 IJAF CCn1cc(Br)c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)n1 587322032 FTPIABKYBVUDJK-WIYYLYMNSA-N 445.288 4.785 0 1 IJAF C[C@H]1CN(CCOc2ccccc2[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)C[C@@H](C)O1 587515835 WDHVPNYJRIMUNN-UYXZNNOOSA-N 435.564 4.760 0 1 IJAF Cn1nc(C(F)(F)F)c([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1Cl 587557399 RKQDCXATYBIKHA-YJYMSZOUSA-N 438.789 4.675 0 1 IJAF Nc1ccc2c(c1)[C@]1(C=C(C(F)(F)F)O2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587559226 ZRGODCBJGYGQLT-UGKGYDQZSA-N 441.361 4.670 0 1 IJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(COc3cc(C)cc(C)c3)[nH]c2c1 587564981 RSOXKOYIUNXLCH-UHFFFAOYSA-N 437.521 4.568 0 1 IJAF C[C@]1(c2cccc(Oc3ncccn3)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587586570 KRULCCGEGRKVAZ-PXDATVDWSA-N 426.428 4.852 0 1 IJAF COc1cccc(-c2ncc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn2)c1 587587846 QCYRMVDHWIMLIR-ZJSXRUAMSA-N 426.428 4.561 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)O)(c2ccc(Cl)cc2)N1 587703010 QJTOSPLNBVIVQP-NSPYISDASA-N 426.713 4.884 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(c2cc(F)cc(F)c2)N1 587736148 ZATGBTYMQGBVEH-DGIBIBHMSA-N 428.248 4.509 0 1 IJAF Cc1cnc(NC(=O)C(C)(C)C)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587744643 SCJAVENWBGFZER-SGTLLEGYSA-N 434.353 4.900 0 1 IJAF CCOC(=O)C[C@]1(CCc2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587797710 NBICLAQZWJDQQK-QRQCRPRQSA-N 434.349 4.904 0 1 IJAF COC(=O)c1ccc2c(c1)CCCC[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587805982 IEDIBRWAFRNYSZ-XMHCIUCPSA-N 432.333 4.879 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(NC(=O)CC(C)C)cc1 587867847 OYVALFSNWFXECJ-UHFFFAOYSA-N 446.429 4.646 0 1 IJAF Cc1ccc([C@]2(c3ncccc3C)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962691859 DKEBWUCIYSYLPJ-OFNKIYASSA-N 444.428 4.747 0 1 IJAF Cc1nc(-c2cc([C@@]3(C)N[C@@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)cs2)cs1 962963799 ISISAQOIFVZSHI-BFUOFWGJSA-N 440.924 4.974 0 1 IJAF CN1CCc2c(Br)cccc2[C@@]1(c1cccc(Br)c1)c1ncco1 963280845 QBLITKXKJOHYKJ-IBGZPJMESA-N 448.158 4.979 0 1 IJAF Cc1cc(C=C2C(=O)Nc3ccc(F)cc32)c2ccccc(OCCN3CCC[C@H]3CO)c1-2 1857622175 ZAXCRUCBIGQULY-FQEVSTJZSA-N 446.522 4.567 0 1 IJAF C[C@@H]1CC[C@@H](CCc2ccc(F)cc2)N1C(=O)N1[C@H]2CC[C@H]1CC(O)(C(F)(F)F)C2 2356507911 KJPVASXLYZZZRS-FCLVOEFKSA-N 428.470 4.651 0 1 IJAF O=C(Nc1cc(Cl)ccc1Cl)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 8667552 WJEMLNCWKCTCDS-QXUMQBBKSA-N 427.287 4.557 0 1 IJAF CCCS(=O)(=O)Nc1cccc([C@@H](c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1 13761616 XOQCYHGKRNQGKV-NRFANRHFSA-N 445.581 4.698 0 1 IJAF COc1ccc(-c2oc3c([C@H](C)c4ccc(O)cc4)c(OC)cc(O)c3c(=O)c2O)cc1 14758645 FHPVJDIAUBFEDI-CYBMUJFWSA-N 434.444 4.746 0 1 IJAF biogenic CC[C@@H]1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21 14962430 UZRBYHFZHKYQJZ-FPOVZHCZSA-N 426.520 4.624 0 1 IJAF O=C(Nc1ccccc1NC(=O)c1cccc(O)c1)OCC1CCN(c2ccncc2)CC1 28524023 MLCCJXDFPJIXLE-UHFFFAOYSA-N 446.507 4.505 0 1 IJAF COc1ccc([C@@H]2CN(C)Cc3cc(OCCCN4CCC(F)(F)CC4)ccc32)cc1 28818033 BSDHAHZVUCTDKG-DEOSSOPVSA-N 430.539 4.773 0 1 IJAF CC[C@H](C)C(=O)O[C@@H]1c2cc3ccc(=O)oc3cc2O[C@@H]1C(C)(C)OC(=O)[C@@H](C)CC 31162274 PZRSXSTVIDCSKN-FWSJURHISA-N 430.497 4.552 0 1 IJAF biogenic COc1cc(NCc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc(OC)c1OC 33970707 MKDCAECTZDKFKX-OUKQBFOZSA-N 433.508 4.559 0 1 IJAF COC(=O)[C@H]1CCC[C@@H](NCc2cc(/C=C\c3cn(C)c4ccc(Cl)cc34)[nH]n2)C1 34106701 SITXHAVZQRLLMP-QXXHJNCHSA-N 426.948 4.547 0 1 IJAF C[C@]12CC[C@@H]3[C@H](CC[C@H]4NC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)N1CCCc2ccccc21 36189284 RRUPVLIBPJJDSA-WIYHADLRSA-N 432.608 4.879 0 1 IJAF COc1ccc2c(c1)c(C1=C(Cl)CN(C)C1)cn2S(=O)(=O)c1ccc(C(C)C)cc1 72175682 WMSPVMIRJJKKEX-UHFFFAOYSA-N 444.984 4.906 0 1 IJAF C[C@@]1([C@H](O)c2ccc(F)cc2)OC(=S)N(c2ccc(Cl)c(C(F)(F)F)c2)C1=O 72177473 AJMHIODQRJCHJZ-PBHICJAKSA-N 433.810 4.638 0 1 IJAF O[C@@H](CNCCNC1CCCCC1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 72178735 ONIHMPJPSQGAEI-KRWDZBQOSA-N 449.439 4.818 0 1 IJAF COc1cc(C(=O)N2CC[C@H](Oc3ccccc3C(F)(F)F)C2)ccc1-n1cnc(C)c1 84596653 GUKAITWZVSZGQX-KRWDZBQOSA-N 445.441 4.502 0 1 IJAF CCOc1ccc(O)c([C@H](CC(=O)N2C[C@@H](C)C[C@H](C)C2)c2ccc3c(c2)OCO3)c1 95593260 WOYXKUQXIVXQOJ-ABSDTBQOSA-N 425.525 4.546 0 1 IJAF CCCOC1CCC2(CC1)Cc1ccc(-c3cccc(OC)c3)cc1[C@]21N=C(N)N(C)O1 141074433 OFEDQRWRYMWBRF-HFYIDVTOSA-N 435.568 4.618 0 1 IJAF CCCCOc1cc2[nH]c(-c3ccc(NS(C)(=O)=O)cc3)nc2cc1Br 586950245 DLBZOUJNUIHDME-UHFFFAOYSA-N 438.347 4.543 0 1 IJAF FC(F)(F)Oc1cccc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c12 587019286 WTKDIFXXUIOLGU-UHFFFAOYSA-N 433.411 4.947 0 1 IJAF CC(C)(C)OC(=O)N[C@H](Cc1nc2cc(C(=O)O)c(F)cc2[nH]1)c1cccc(Cl)c1 587071784 QEKSJOYRQCVWDL-OAHLLOKOSA-N 433.867 4.862 0 1 IJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc([C@](F)(Cl)C(F)(F)F)[nH]c2c1 587090621 SXNRZXNTOGULMS-CQSZACIVSA-N 442.221 4.941 0 1 IJAF O=S(=O)(Nc1ccsc1-c1nc2c(Cl)c(Cl)cnc2[nH]1)c1ccc(F)cc1 587169806 AOBFJVRSHXVBTG-UHFFFAOYSA-N 443.312 4.933 0 1 IJAF O=C(N[C@@H](c1ccccc1)c1nc2ncc[nH]c-2n1)OCC1c2ccccc2-c2ccccc21 587222269 JKDRKZZQWRNTIA-QHCPKHFHSA-N 447.498 4.933 0 1 IJAF CCOC(=O)CCC[C@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342155 ZIMSBCVKCRRDNR-AZGAKELHSA-N 449.478 4.914 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C[C@@H](C)CC(=O)O)(c1ccc(Br)cc1)O2 587374905 ZWZCNCMMASPFTE-YEJXKQKISA-N 432.314 4.701 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1cc(OC(F)(F)F)ccc1Br)[C@@H](C2)C3=O 587424498 ZHKLFOYASLZBQN-YVEFUNNKSA-N 429.188 4.845 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2C(=O)c2cc(O)c(C)c(O)c21 587483054 QRRDFXHXEIPIDK-SANMLTNESA-N 430.456 4.518 0 1 IJAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccccc1 587536989 ZWTSYYVVJRIQST-SXOMAYOGSA-N 442.467 4.697 0 1 IJAF Nc1ccc2c(c1Br)[C@@]1(CC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587544347 KHNDTJWKAVWWFN-PGRDOPGGSA-N 438.277 4.540 0 1 IJAF CC(=O)Nc1ccc2nc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)ccc2c1 587581297 VVGQAMRFLVIJQX-RDGATRHJSA-N 426.428 4.602 0 1 IJAF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(Br)c1O 587681966 YVEIVCQPFXYOOO-BCTVWOGZSA-N 445.126 4.689 0 1 IJAF COC(=O)CC[C@]1(c2ccc(Cl)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587696822 FYIATKNVXTVZAV-MPBGBICISA-N 440.740 4.973 0 1 IJAF Cc1ccc(C(=O)N2CCC3(CC2)N[C@@H](C)Cc2cc(Br)c(F)cc23)cc1 587771663 WKGKBMKSWYTRBZ-HNNXBMFYSA-N 431.349 4.562 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2C2(N1)[C@H]1CC[C@H]2CN(Cc2ccccc2)C1 587771904 GQHVSWPUQLFDQT-SNRMKQJTSA-N 429.377 4.860 0 1 IJAF COC(C)(Cc1ccccc1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21)OC 587792120 LDQOJJHVVHTSES-RCDICMHDSA-N 436.365 4.937 0 1 IJAF COC(=O)c1cccc2ccn(Cc3nnc(S[C@H]4C=CCCC4)n3-c3cccnc3)c12 621478172 FYPGOSXXUCXWJL-IBGZPJMESA-N 445.548 4.653 0 1 IJAF COc1cc(N(Cc2c(C)ccc3ccccc23)CC2CC2)cnc1C(=O)[C@@H]1C[C@@H]1C(=O)O 1772630436 RUFFZQRRKWBZFI-YADHBBJMSA-N 444.531 4.872 0 1 IJAF CCN1CCC(Nc2ccc3c(c2)C(=C(c2ncc(C)[nH]2)c2ccccc2F)C(=O)N3)CC1 1857624530 IQCIFDSCWKQXJA-UHFFFAOYSA-N 445.542 4.665 0 1 IJAF C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356414687 NTIXPPFPXLYJCT-BOCSKUAASA-N 436.677 4.525 0 1 IJAF CC[C@@H](C)NC(=O)C1CCN(Cc2nc(-c3cccc(Br)c3)oc2C)CC1 3029657 DCWMTFHNBRMVNN-CQSZACIVSA-N 434.378 4.539 0 1 IJAF Cc1c(C(=O)N2C[C@H]3CC[C@@H]2C3)sc2ncnc(NCCc3c[nH]c4ccccc34)c12 12080304 LGVCGJGGCKXUSJ-DOTOQJQBSA-N 431.565 4.760 0 1 IJAF O=C(c1c[nH]c2cc(OCc3ccc(F)cc3)ccc12)[C@@H]1CS[C@H](c2cccnc2)N1 13737458 DQNZOASLTKPJHJ-LADGPHEKSA-N 433.508 4.868 0 1 IJAF C[C@H](CC(=O)OC[C@@]1(CO)C/C(=C/c2ccc(F)c(Cl)c2)C(=O)O1)CC(C)(C)C 40866305 VFIBVURZVVUFSM-KUQRYWDXSA-N 426.912 4.546 0 1 IJAF COc1cc(-c2nc(Nc3ccc4c(c3)OCO4)c3ccccc3n2)cc(OC)c1OC 58591248 GWRJUUZLBIJTLI-UHFFFAOYSA-N 431.448 4.795 0 1 IJAF CCN(C)c1ncc(C(=O)NCc2cccc(C(F)(F)F)c2)c(-c2cccc(C)c2)n1 82147542 UASYXVLVQIXHOB-UHFFFAOYSA-N 428.458 4.857 0 1 IJAF c1ccc(CCCNc2ncnc3c2nc(CCc2ccccc2)n3C[C@H]2CCCO2)cc1 82179990 LIETXKHVAGISAM-HSZRJFAPSA-N 441.579 4.835 0 1 IJAF COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)NC2CCCCC2)[C@@H](CO)N3C)c1 95601333 MXKYDAPAVVDVMX-DNRSQYFGSA-N 449.595 4.578 0 1 IJAF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@](C)(O)[C@@H]2COc2ccc3ccc(=O)oc3c2)C1(C)C 100775753 RIPKCRCUFJSKKD-ASMHQJABSA-N 442.552 4.707 0 1 IJAF endogenous,in-man COP(=O)(OC)[C@H](OC(=O)COc1cc(C)ccc1Cl)C(Cl)(Cl)Cl 103296743 NHHNNFMLAWTTDN-LBPRGKRZSA-N 440.043 4.753 0 1 IJAF Cc1ccc(Nc2ccc(Oc3nccnc3C3CCN(C(=O)C4CC4)CC3)cc2)nc1 147953195 PPPYSZLHBZXEOE-UHFFFAOYSA-N 429.524 4.832 0 1 IJAF COc1cc2c(cc1Br)-c1cc3c(=O)cc(C(=O)O)oc3cc1OC2(C)C 169316372 XEFLEUFQCYJHRB-UHFFFAOYSA-N 431.238 4.557 0 1 IJAF N[C@H]1CC[C@H](Nc2nccn3c(-c4cccc(NCc5cccc(Cl)c5)n4)cnc23)CC1 261115720 ISEMTHNMRXPZGT-WGSAOQKQSA-N 447.974 4.739 0 1 IJAF N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587000887 NDABUHSWCGNKAM-VIFPVBQESA-N 427.199 4.606 0 1 IJAF COC(=O)c1cccc2nc(Cc3csc(-c4ccc(Br)s4)n3)[nH]c12 587017314 LAFZTZNGIJHJQW-UHFFFAOYSA-N 434.340 4.888 0 1 IJAF N[C@]1(c2nc3cc(Br)c(Br)cc3[nH]2)C[C@H]1c1ccccc1F 587159175 ZZHBZYFQLMWFAV-XXFAHNHDSA-N 425.099 4.569 0 1 IJAF CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2ccc(OC(F)(F)F)cc2[nH]1 587198843 SHETXDMWSDILKQ-UHFFFAOYSA-N 426.398 4.987 0 1 IJAF C[C@]1(c2cc(Cl)cnc2C(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335485 WVTJTUUONKKDPH-PGRDOPGGSA-N 427.815 4.552 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](c1ccc(Br)cc1)(c1cncnc1)CC2=O 587458282 RHTIHUBUUYTYNT-QFIPXVFZSA-N 439.309 4.806 0 1 IJAF Cc1cc2c(nc1[C@@H]1CC(=O)c3ccc4c(c3O1)CCCC4)OCCN2C(=O)C(C)(C)C 587519024 TVLFFPDKLKRWCF-NRFANRHFSA-N 434.536 4.747 0 1 IJAF COCCOCCCc1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587597191 QAUWESRRXDLHBP-JYFHCDHNSA-N 434.488 4.691 0 1 IJAF O=C(c1cc(-c2ccc(F)cc2)[nH]n1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655389 FISHJAZDFJDORX-UHFFFAOYSA-N 446.388 4.559 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc3c(c2)CCO3)(C(F)(F)F)N1 587709363 LLKQIJMYSXZBFM-YPMLDQLKSA-N 430.239 4.863 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)C(F)F)(c2ccc(F)cc2)N1 587721844 QKQLMECFVBYIPG-APBUJDDRSA-N 430.239 4.729 0 1 IJAF CC(=O)Nc1ccc2nc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)ccc2c1 587745054 UMOIVFBFIRVTHO-FIKIJFGZSA-N 428.305 4.718 0 1 IJAF COc1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1cccn1 587757167 GAOGOGLWEIAYKG-FPTDNZKUSA-N 444.348 4.639 0 1 IJAF COCCCOc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587798840 ZQWJTQPNVAJAMS-YEJXKQKISA-N 438.337 4.636 0 1 IJAF CC[C@@]1(c2ccc[nH]2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963018868 LOFPXDHYLPFIPU-NBGIEHNGSA-N 447.922 4.955 0 1 IJAF CCN1C(=O)[C@@]2(c3cc(C)cc(Br)c31)c1c(F)cccc1C[C@@H]1CCCN12 963113536 UPQAVYISKZWBLQ-OYHNWAKOSA-N 429.333 4.527 0 1 IJAF CCc1ccc(OCc2cc([C@@H]3N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)ccc2OC)cc1 963513197 ZMGCLXNLTWMUNG-OZXSUGGESA-N 447.531 4.539 0 1 IJAF CNc1nc(SC)ncc1[C@@H]1NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963831390 GFXPRYNCJPXCHC-NRFANRHFSA-N 431.565 4.536 0 1 IJAF CC(C)(C)NC(=O)C1CCN(Cc2cc(NC(=O)Cc3ccccc3Cl)cs2)CC1 1772587153 SSHRCLUWIJHWAF-UHFFFAOYSA-N 448.032 4.709 0 1 IJAF COC(=O)N[C@@H](c1cccc(C(=N)N)c1)P(=O)(Oc1ccccc1)Oc1ccccc1 1857549237 VNDFYKKDXBBDNB-OAQYLSRUSA-N 439.408 4.676 0 1 IJAF CC1=C[C@@H]2C=CC[C@H](C)C(=O)[C@H](C)CCC(=O)[C@]23C(=O)N[C@H](Cc2ccccc2)[C@H]3[C@@H]1C 2356720350 XXCJVNMYGXUDBR-FHBUZYEBSA-N 433.592 4.693 0 1 IJAF O=C(C1CCCCC1)N1C[C@H](O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccccc1 61923118 SVYKXKYTDDKNKY-DSITVLBTSA-N 448.542 4.540 0 3 IJAF O=C1CCS[C@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)N1c1cccc(F)c1 8597464 ZRKZUPVOSFKWKT-XMMPIXPASA-N 436.483 4.835 0 1 IJAF COc1ccc(-c2cccc(NC(=O)c3cccs3)c2)cc1CN1CCCN(C)CC1 45302824 ZGORLCSWDPVSDN-UHFFFAOYSA-N 435.593 4.814 0 1 IJAF O=c1c2ncn3nc(-c4ccccc4)cc3c2c(-c2cccc(F)c2)nn1Cc1ccccc1 64453903 QFEVUUROIVLUDB-UHFFFAOYSA-N 447.473 4.961 0 1 IJAF CC[C@H](Cc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2O)cc1)C(=O)O 72106166 ALEJRJSBSGWGCD-LJQANCHMSA-N 443.499 4.631 0 1 IJAF COc1ccc([C@@]2(O)C[C@H](C(=O)O)N(CCC=C(c3ccccc3)c3ccccc3)C2)cc1 95594204 CNCPOKNNPOQCFV-IXCJQBJRSA-N 443.543 4.564 0 1 IJAF CCc1sc(C(=O)CCc2cc(C)c(OC[C@@H](O)CO)c(C)c2)c2c1C[C@H](C)CC2 103258567 JSXNFWTXYHSRFK-BEFAXECRSA-N 430.610 4.600 0 1 IJAF O=c1ccc2ccc(OCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)cc2[nH]1 113402814 WXHPNHJKGIFCOC-UHFFFAOYSA-N 446.378 4.816 0 1 IJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H](C)CNCc1ccco1 114098914 IHCXVAZPMQNDAW-KRWDZBQOSA-N 434.964 4.505 0 1 IJAF C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OC)c3OC)ncc2Cl)c1 167615171 BHJUAKDTALSDNG-UHFFFAOYSA-N 425.876 4.759 0 1 IJAF N[C@H]1CC[C@H](Nc2nccn3c(-c4cccc(NCc5ccccc5Cl)n4)cnc23)CC1 169701271 FHPSBGLSCUBAEV-HDICACEKSA-N 447.974 4.739 0 1 IJAF CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@]1(O)[C@@H](O)[C@@H]3O 257460307 JYZONTNDJOOGSM-VCBCCYOESA-N 446.672 4.611 0 1 IJAF endogenous,in-man CCC[C@H](NC(=O)c1cc2ccccc2s1)c1nc2ccc(OCCN(C)C)cc2[nH]1 587035501 XHDUBFINAQXRCN-IBGZPJMESA-N 436.581 4.989 0 1 IJAF Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587075153 DHRCESAYGOFZCP-UHFFFAOYSA-N 431.677 4.838 0 1 IJAF C[C@]1(Cn2cc(C(F)(F)F)ccc2=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587328697 KAQAOEIYAGXEAE-RBBKRZOGSA-N 447.384 4.530 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(CCN(Cc3ccccc3)C[C@@H]2F)[C@H]1c1ccc(F)cc1 587331347 AZWSZARQHCUHGB-GNKBHMEESA-N 435.470 4.873 0 1 IJAF C=CN1CCCC[C@H]([C@]2(C3CC3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O 587336920 ANIWDOFDOQKZQS-SYVJQLTCSA-N 435.495 4.811 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(CCC(=O)N(Cc3ccccc3)CC2)[C@H]1c1ccc(F)cc1 587342969 ILUWKCLRFPPRGC-AHKZPQOWSA-N 445.490 4.842 0 1 IJAF O=C1c2ccc(O)cc2O[C@@](CCN2CCOCC2)(c2ccccc2)[C@H]1c1ccc(F)cc1 587345547 PSXJGFXHGJUALJ-BDYUSTAISA-N 447.506 4.508 0 1 IJAF CCSc1ccc2c(c1)NC(=O)[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369015 CJQQTVVBHJTCLB-QPPBQGQZSA-N 435.476 4.850 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2cccc(CC(=O)O)c2Oc2c1ccc(C)c2C 587410053 VCXOSWAHTRSYMP-SANMLTNESA-N 429.472 4.836 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(Cc1ccc(Cl)c(Cl)c1)C(=O)O 587542748 JFIUZJUUEYBRIJ-AVRDEDQJSA-N 445.254 4.727 0 1 IJAF CC(C)(C)OC(=O)N1CCCC[C@@H]1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582866 ONAHWDUJIBSMQT-GTCCEBARSA-N 425.481 4.512 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CCc1ccccc1)[C@H]1CCCNC1 587591980 FSKXQSDXDUIGQT-IUGBQFMMSA-N 429.516 4.725 0 1 IJAF CSc1ccc([C@@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587610562 CPUNOHXEMXQWIR-XUZZJYLKSA-N 436.485 4.836 0 1 IJAF Cc1c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2n1CC(=O)O 587755301 OPIXMIUQEGTHMJ-WIUDPPPLSA-N 431.305 4.560 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCCN(C(=O)OC(C)(C)C)C2)N1 587769838 ZNHMVYNCSMDPAY-RBZFPXEDSA-N 427.358 4.739 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2N(C)C2CCN(C)CC2)N1 587771198 VZXPBJOMFMEJGB-NPMXOYFQSA-N 446.408 4.742 0 1 IJAF COc1ccc(C)cc1[C@@]1(CCC(=O)O)N[C@H](C)Cc2ccc(F)c(Br)c21 587807409 NHASEYGIPDDZIE-LRTDBIEQSA-N 436.321 4.548 0 1 IJAF OCCCCCNc1nccc(NCCCCNc2ccnc3cc(Cl)ccc23)n1 653870647 AGGWATLMUAYLGF-UHFFFAOYSA-N 428.968 4.557 0 1 IJAF COc1cc2c(cc1OC)[C@@](C)(CC(=O)Nc1ccc3nc(C)sc3c1)N(C)[C@H](C)C2 962560503 CIUKAZAZGIOUDV-JBEBIEQOSA-N 439.581 4.742 0 1 IJAF C[C@]1(c2cnc(Nc3ccc(F)cc3)s2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962704549 CXYHZWJBQXKNFR-JXFKEZNVSA-N 435.446 4.935 0 1 IJAF C[C@@H](Oc1cc(-c2ccc(N3CCNCC3)cc2)cnc1N)c1cc(F)ccc1Cl 1857554228 YOZSZWKOOHYQJY-OAHLLOKOSA-N 426.923 4.673 0 1 IJAF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2Cc3occ(C)c3[C@H](OC(=O)C(C)=CC)[C@@]2(C)[C@H]1C(=O)O 2356643112 HQNZQYINFXPQGF-CALCFPFYSA-N 444.524 4.690 0 1 IJAF C[C@H]1CC[C@]2(OC1)O[C@H]1[C@@H]([C@H]2C)[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]2[C@H]1O 2356708830 DTLPXUYYRJZGLM-NOCSJXEISA-N 432.645 4.765 0 1 IJAF CN(C)C(=O)c1cccc(-c2cc(NC=O)c3ncc(-c4ccc(F)c(Cl)c4)n3c2)c1 61930059 XYFNKTTZGCPSJD-UHFFFAOYSA-N 436.874 4.731 0 3 IJAF C[C@@H]1CN=C(c2cc(Cl)c(N)c(Cl)c2)c2c3ccc(C(F)(F)F)cc3[n+]([O-])n21 206060943 CYLVPGBVJPPVJS-MRVPVSSYSA-N 429.229 4.595 0 3 IJAF CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccsc4)c(=O)n(C)c3n2)cc1 602048 ZBGUTTBTEIGLLQ-UHFFFAOYSA-N 449.580 4.521 0 1 IJAF CNC(=O)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCCCC3)cc21 756213 XJRBOCUCCXKDFB-JOCHJYFZSA-N 435.568 4.757 0 1 IJAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2)[C@H]1C(=O)NCCc1ccccc1F 771517 JMCLHIRKNWGHLN-ZCYQVOJMSA-N 432.495 4.675 0 1 IJAF COc1ccc(-n2c(=O)c(-c3cccs3)nc3cnc(Nc4ccccc4)nc32)cc1 4239157 PJIPBMDGEOCHDO-UHFFFAOYSA-N 427.489 4.656 0 1 IJAF CC[C@H]1CCCCN1C(=O)[C@H]1CC(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1 4799949 JIKLNGYWLDDBOL-BFMBIBTESA-N 436.552 4.589 0 1 IJAF O=C1NC(=O)[C@@H](Cc2ccc(C(=O)CCc3ccc(OCc4ccccc4)cc3)cc2)S1 13887474 JWBHIIATYJXDFR-XMMPIXPASA-N 445.540 4.975 0 1 IJAF CC[C@@H](OC(C)=O)c1cc(=O)oc2c(C(=O)CC(C)C)c(O)c3c(c12)OC(C)(C)C=C3 14586133 ZXVVWQRCGVMJOW-QGZVFWFLSA-N 428.481 4.926 0 1 IJAF biogenic COc1cc([C@@H]2OC[C@@H]3[C@@H](c4ccc(OCC=C(C)C)c(OC)c4)OC[C@H]23)ccc1O 14657775 AEUNPKMMYWMUQF-QXVOXHNYSA-N 426.509 4.830 0 1 IJAF biogenic O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1[C@H]1CCN(Cc2ccccc2)C1 27749503 DHJXRLMMADSDJP-FQEVSTJZSA-N 447.941 4.938 0 1 IJAF COc1ccccc1NC(=O)/C=C/c1ccc(-c2nc3cc(CC(=O)O)ccc3o2)cc1 28524847 VNUNFLMIWDHRDL-UKTHLTGXSA-N 428.444 4.782 0 1 IJAF CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccc1C(F)(F)F 29129948 BPYJWNTUBNVSJN-UHFFFAOYSA-N 447.501 4.527 0 1 IJAF CCCC(CCC)C(=O)OC[C@@]1(CO)C/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)O1 40836104 BJUMSBYSPRWYAF-RKPWUKJMSA-N 428.447 4.526 0 1 IJAF Cc1cc(C)c(N2CCCn3c2nc(C(F)(F)F)c3CN2CCCN(C)CC2)c(C)c1 49049456 UZLUPNJOYWEMRW-UHFFFAOYSA-N 435.538 4.506 0 1 IJAF CCN1CCN(c2cn(S(=O)(=O)c3ccc(C(C)C)cc3)c3ccc(Cl)cc23)CC1 66251084 LUSMKIZMIYMAQK-UHFFFAOYSA-N 446.016 4.797 0 1 IJAF Cc1ccc(CNc2ncnc3c2nc(-c2ccsc2)n3CCN2CCCCC2)cc1 82179220 PSHOVQMJUVKQAW-UHFFFAOYSA-N 432.597 4.961 0 1 IJAF CCCCCc1c(C(=O)NCc2ccncc2)cnn1-c1ncc(C)c(-c2cccs2)n1 96273287 SIHDMQQEFJZUAD-UHFFFAOYSA-N 446.580 4.757 0 1 IJAF CC1(C)CCN([C@H]2[C@H]3CC4C[C@@H]2C[C@@](O)(C4)C3)C(=O)c2cnn(-c3cccc(Cl)c3)c21 101668366 ZQGBMTCLZQHXNI-HJPZMGHTSA-N 439.987 4.589 0 1 IJAF CCN(CC)C(=O)[C@@H](c1ccccc1)N1CCN(c2ccc(-c3cccnc3)cc2F)CC1 103225284 QDTNQMONVVMUTB-AREMUKBSSA-N 446.570 4.619 0 1 IJAF Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc(N(C)CCO)c(F)c3)cc12 114710046 JHNBRNLKWBDXRW-UHFFFAOYSA-N 430.549 4.731 0 1 IJAF Cc1ccc(NC(=O)C2CCOCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 144286799 NDEMINNZPGRSCE-UHFFFAOYSA-N 429.520 4.924 0 1 IJAF Cc1nn(Cc2ccc(NC(=O)c3cc4ccc(Cl)cc4o3)cc2)c(C)c1CC(=O)O 169703199 SDXGZOKZFZDUMV-UHFFFAOYSA-N 437.883 4.827 0 1 IJAF Fc1cccc(CNc2cccc(-c3cc(NC[C@@H]4CCCNC4)ncc3Cl)n2)c1 169703761 JMLIIFDVZSUSAB-QGZVFWFLSA-N 425.939 4.960 0 1 IJAF O=S(=O)(NCCc1nc2cc(Cl)cc(Cl)c2[nH]1)c1c(Cl)cccc1Cl 586943022 LWLPJUMCJMXOST-UHFFFAOYSA-N 439.151 4.698 0 1 IJAF CC(C)CCOc1ccc(Br)cc1-c1nc2c(S)nc(S)nc2[nH]1 586981713 MGMLRYXKPLPYDB-UHFFFAOYSA-N 425.377 4.785 0 1 IJAF COCCc1c([C@@H](C)NC(=O)OC(C)(C)C)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586987865 TUOOOUBUQJSMLC-CQSZACIVSA-N 448.519 4.926 0 1 IJAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@@H](C)c1nc3cc(C(=O)O)c(F)cc3[nH]1)N2 587032339 SVYMUOCBCHOMRA-VYJZUSIPSA-N 432.502 4.527 0 1 IJAF C[C@]1(c2cccc(N3CCOC3=O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587344310 NELZGFZEORSKNG-RCZVLFRGSA-N 433.435 4.762 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C[C@H](C)CC(=O)O)(c1ccc(Br)cc1)O2 587374902 ZWZCNCMMASPFTE-ASSNKEHSSA-N 432.314 4.701 0 1 IJAF COC(=O)N[C@H](c1ccccc1)C(C)(C)[C@@]1(C(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587431227 ZWLTZHUWQGEJFB-RTGAMMJTSA-N 437.536 4.961 0 1 IJAF Cn1cc([C@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1/C=C\C(=O)O 587512989 QVEOJRNRFNFKSL-VXUDWCIHSA-N 427.500 4.911 0 1 IJAF O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587531324 YOSQAVZVNSERRL-NDEPHWFRSA-N 438.479 4.646 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(N2CCSCC2)s1 587612755 MZVAJXPDFYKFGU-UGKGYDQZSA-N 425.531 4.710 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(CC(F)(F)F)nc2C2CC2)N1 587708270 AKYWBXDZNVPDGV-VVVCHXIZSA-N 432.259 4.848 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccn2[C@H](C(=O)O)c2ccccc2)N1 587755678 PNFKOGJJNPJTMQ-UBWHGVKJSA-N 443.316 4.687 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2cc(C=O)n(C)c2)N1 587756575 SGHXFMYRUFDVLT-FPTDNZKUSA-N 427.317 4.565 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/C(=O)O)(c2ccc3c(c2)CCCC3)N1 587832424 YUQMUIRRKASGCN-CZHFBYBJSA-N 444.344 4.886 0 1 IJAF C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)cc1 587875316 JICKZUXZROHFFX-HZPDHXFCSA-N 449.482 4.652 0 1 IJAF CC1(C)COC(CCC[C@@]2(c3cc(F)ccc3F)NCCc3c(C(=O)O)cccc32)OC1 963132440 QEJDWVMZPKTPIA-RUZDIDTESA-N 445.506 4.622 0 1 IJAF CC(C)(C)c1ccc(O[C@@H](Cc2ccc3oc(CCc4ncco4)nc3c2)C(=O)O)cc1 1772588861 OCCPTZUNLJRDJG-NRFANRHFSA-N 434.492 4.973 0 1 IJAF Cc1cccc(N(C(=O)c2ccc[nH]2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)c1C 1857610018 ZUAISHFDHGLMOT-DEOSSOPVSA-N 430.552 4.864 0 1 IJAF CC1CCN(c2nc(C(C)(C)C)ccc2CNC(=O)[C@H](C)c2ccc3c(c2)OCO3)CC1 1911573822 MXUBNVYVYHDJRH-GOSISDBHSA-N 437.584 4.764 0 1 IJAF COc1c(CC=C(C)C)c(OC(C)=O)cc2c1[C@H]1Oc3cc(OC(C)=O)ccc3[C@@H]1CO2 2356670452 OZPTVYFQXDVROU-DFBJGRDBSA-N 438.476 4.664 0 1 IJAF COc1ccc(-c2ccc3c(n2)CCCN3S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1 199725534 VUDPQGVRORZCKD-UHFFFAOYSA-N 448.466 4.918 0 3 IJAF CCOc1ccccc1-c1onc(C(C)(C)C)c1C(=O)NCc1cccc(OC)c1OC 775635 IKSJUPIKFOIRQS-UHFFFAOYSA-N 438.524 4.985 0 1 IJAF CN(C(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@H]1c1cn(C)c2ccccc12)C1CCCCC1 4192687 VCQNFABVMRCKDA-RPBOFIJWSA-N 429.564 4.880 0 1 IJAF CCCCCCC1=NO[C@@H](c2ccoc2)[C@@H]1C(=O)NCCc1ccc(OC)c(OC)c1 4295534 XZYXWCMTDHVMDS-PKTZIBPZSA-N 428.529 4.670 0 1 IJAF Cc1ccc(CNC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2cn(C)c3ccccc23)cc1 4793646 PBLNCLHYDZMRAY-IZZNHLLZSA-N 437.543 4.714 0 1 IJAF COc1cccc([C@@H]2c3cc4c(cc3O[C@H](N3CCCC3)[C@H]2c2ccccc2)OCO4)c1O 17250847 SXAHPUYYJNJKLC-WEWMWRJBSA-N 445.515 4.860 0 1 IJAF O=c1c(-c2ccccc2)c(-c2ccccc2)oc2cc(OC[C@@H](O)CNC3CC3)ccc12 27877202 RGSZNNUFZKUBLJ-NRFANRHFSA-N 427.500 4.619 0 1 IJAF COc1ccc(-c2c(NC(=O)c3ccc(OC)cc3OC)c(=O)oc3ccccc23)cc1 29125655 HVILVTOPXMSNBJ-UHFFFAOYSA-N 431.444 4.738 0 1 IJAF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](O)[C@@H](O)C(C)(C)O 33820692 HNYDOPFRXKGAFR-UMEFENGVSA-N 432.645 4.676 0 1 IJAF CC(C)[C@@]1(CC(C)(C)O)CCN([C@@H](C)c2ccc(-c3ccn(C)c(=O)c3)cc2)C(=O)O1 96178566 FEQAOIMIVXHADA-BVZFJXPGSA-N 426.557 4.511 0 1 IJAF Cc1ccc(-c2cc(CO[C@@]3(C(F)(F)F)Oc4ccccc4C=C3C(=O)O)on2)cc1 169309383 QVCWCYKPVFPFFV-OAQYLSRUSA-N 431.366 4.986 0 1 IJAF O=S(=O)(NCCCN1c2ccccc2CCc2ccccc21)c1ccc(Cl)cc1 205419824 YHIZCRFLPPSFGT-UHFFFAOYSA-N 426.969 4.945 0 1 IJAF O=C(c1ccc2c(c1)OCCO2)C1CCN(Cc2coc(-c3ccc(Cl)cc3)n2)CC1 473154052 DSVBPFYAAGJWRD-UHFFFAOYSA-N 438.911 4.861 0 1 IJAF O=C1Nc2cc(Cl)ccc2S[C@@H]1Cc1nc2cc(Br)c(F)cc2[nH]1 587042467 KQIBGWPCGFPSMT-CQSZACIVSA-N 426.698 4.773 0 1 IJAF CCOC(=O)c1ccc2nc(-c3ccc(NC(=O)Cc4ccccc4C)cc3O)[nH]c2c1 587241164 WLBFFRSSXMWZSC-UHFFFAOYSA-N 429.476 4.602 0 1 IJAF N[C@@H](CCCNC(=O)OCc1ccccc1)c1nc2cccc(OCc3ccccc3)c2[nH]1 587260084 RSTAZGGXDHYACF-NRFANRHFSA-N 444.535 4.848 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCc3c1cnn3-c1cccc(Br)c1)O2 587370315 FCDKVJQXSFNPLU-QFIPXVFZSA-N 438.325 4.722 0 1 IJAF COC(=O)c1ccc(COc2ccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2OC)cc1 587399072 HNTFKNSWDWRAOF-QHCPKHFHSA-N 447.487 4.658 0 1 IJAF COc1cc2c3c(c1)O[C@@]1(C[C@@H](c4ccccc4)Oc4cc(O)cc(OC)c41)[C@@H](C2)C3=O 587447746 FGENVCGRVWASSK-DOPYIHRPSA-N 430.456 4.576 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1csc(N(C(C)=O)c4cccc(Cl)c4)n1)[C@@H](C2)C3=O 587452673 SPPAONCWDHIAKP-KKSFZXQISA-N 440.908 4.978 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1c(Br)cccc1N1CCOCC1)CC2=O 587455808 GIFROCUWDJAJBY-HXUWFJFHSA-N 446.341 4.650 0 1 IJAF CCCc1c(O)ccc2c1O[C@H]([C@H]1[C@H](C)CN(C(=O)OC(C)(C)C)CC1(F)F)CC2=O 587466923 QJJNWKFTCLPCOF-ZNZDAUKMSA-N 439.499 4.817 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@]2(CC1(C)C)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587582175 KLFHDNQRFRZZAW-UQBPGWFLSA-N 439.508 4.902 0 1 IJAF Cc1nn(Cc2ccccc2)c(C)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582774 QXQSLDIJFONTSJ-OZXSUGGESA-N 426.472 4.957 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(SCC(=O)O)c(F)c2)N1 587724069 DOYARCUUHXZMLS-GIGQVBGESA-N 442.325 4.702 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ccc(C(N)=O)cc3)o2)N1 587751025 WDUXXHJTOBUJDR-PRWKNARSSA-N 429.289 4.571 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(C(=O)c3ccccc3)cn2C)N1 587756554 RXMOTBZKVNXDKV-YEJXKQKISA-N 427.317 4.781 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3cc(C(=O)O)ccn3)cc2)N1 587769499 GKVZNZKJKFPFFY-QKVFXAPYSA-N 441.300 4.972 0 1 IJAF COc1ccc(C2=Nn3c(nnc3[C@@H](C)c3ccc4cc(OC)ccc4c3)SC2)cc1 653705305 JPRUQVAIDBDRTR-HNNXBMFYSA-N 430.533 4.958 0 1 IJAF Cn1c([C@@]2(c3ccncc3)c3ccsc3CCN2Cc2ccco2)nc2ccccc21 962712845 WEQOJGRXRQZPFV-RUZDIDTESA-N 426.545 4.973 0 1 IJAF CC[C@]1(c2ccc[nH]2)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963018874 LOFPXDHYLPFIPU-NLFFAJNJSA-N 447.922 4.955 0 1 IJAF CCOC(=O)[C@]1(c2sccc2Br)NCCc2c(Cl)cc(Cl)cc21 963119694 HJJNTVIELDIBNR-INIZCTEOSA-N 435.170 4.770 0 1 IJAF COc1ccccc1Cn1cnc2sc3c(c2c1=O)CC[C@@H](NCC1CCCCC1)C3 1772637020 QLUQXASYPDHDNG-LJQANCHMSA-N 437.609 4.542 0 1 IJAF O=c1c2c3c(sc2ncn1Cc1ccccc1)C[C@@H](N[C@@H]1CCc2ccccc21)CC3 1772641031 POHLQLVOZHGFQS-SIKLNZKXSA-N 427.573 4.641 0 1 IJAF CC(C)=CC[C@H](O)[C@H](C)[C@@H]1CC[C@H]([C@@H]2CC=C3C[C@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO 2356610094 DHWZSBLVIGYVMQ-OPRWZOSDSA-N 432.645 4.821 0 1 IJAF CCOc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2ccccc2F)cc1 767674 YVVTZKYIQUFFFJ-UKILVPOCSA-N 432.495 4.675 0 1 IJAF CCCCCCC1=NO[C@@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4215436 LRFIBFOQIKUTGA-QTJGBDASSA-N 427.589 4.561 0 1 IJAF NC1CCC(C(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 11524369 WMMCBVXSSDRLHX-UHFFFAOYSA-N 435.999 4.775 0 1 IJAF N=C(NCCCc1c[nH]cn1)NCCC[C@H](c1ccc(Cl)c(Cl)c1)c1ccccn1 13816256 VNQZAPLJUSLDHS-GOSISDBHSA-N 445.398 4.770 0 1 IJAF COC(=O)[C@@H]1[C@@H](O[C@@H](c2ccccc2)c2ccc(Br)cc2)C[C@@H]2CC[C@H]1N2C 27215457 SPMFHRZZZBQTCP-WIYBCGNWSA-N 444.369 4.579 0 1 IJAF C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3O 33820982 ZOZJTXMHMMUIAZ-NMJMBVPKSA-N 434.661 4.733 0 1 IJAF COc1ccccc1OC(C)(C)[C@@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242325 BKUIFBFTMKKWAP-FYFQDWPSSA-N 441.524 4.789 0 1 IJAF COCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(C(C)=O)cc34)ccc12 64499302 RQQDWHYRWWNYSH-UHFFFAOYSA-N 444.487 4.768 0 1 IJAF Fc1cc(F)c(OCc2nc3c(OCCCNCc4cccnc4)cccc3o2)c(F)c1 64532008 RSBWGNHWAXMLCA-UHFFFAOYSA-N 443.425 4.778 0 1 IJAF COc1cccc(OC)c1CNc1ncc(C(=O)N2CCC(C)CC2)c(-c2ccccc2)n1 82133337 OAUWHKBAACXHKY-UHFFFAOYSA-N 446.551 4.645 0 1 IJAF CN1c2ccc(-c3ccccc3F)cc2[C@@H]2[C@@H](CCN2C(=O)c2cccc(F)c2)[C@@H]1CO 95878461 YNKSOJISQLPWGD-OPXMRZJTSA-N 434.486 4.646 0 1 IJAF COC(=O)[C@H]1[C@@H](c2ccc(C=C(Br)Br)cc2)C[C@@H]2CC[C@@H]1N2C 169300851 NVNZDUXXKQYTHC-IVSAIRAKSA-N 443.179 4.514 0 1 IJAF CCN(Cc1ccncc1)c1cccc(-c2cc(N[C@H]3CC[C@H](N)CC3)ncc2Cl)n1 169703702 PWVTVPUDWRERLL-KDURUIRLSA-N 436.991 4.900 0 1 IJAF COc1ccc([C@@H]2CC(c3ccc(OC)c(OC)c3)=NN2c2ccc(C(=O)O)cc2)cc1 203830933 GGUPJZMHXUDMOC-QFIPXVFZSA-N 432.476 4.766 0 1 IJAF Cc1nc2cccc(-c3cc4c(n3C(=O)OC(C)(C)C)CCNC4=O)c2nc1NC(C)(C)C 206123039 AOOOSENPXVAGON-UHFFFAOYSA-N 449.555 4.686 0 1 IJAF Cc1nc(-c2ccccc2)c(C(N)=O)nc1-c1ccc([C@H]2CC[C@H](CC(=O)O)CC2)cc1 254134104 KVKWRYLHEXHJBM-IYARVYRRSA-N 429.520 4.966 0 1 IJAF CC1=CCC[C@]2(C)C[C@@H]3OC(=O)[C@@H](CN4CCN(c5cccc(Cl)c5)CC4)[C@H]3C=C12 503949172 FDNWYOKGMVYWCS-YQHSJXJLSA-N 426.988 4.696 0 1 IJAF biogenic CCCc1cc(=O)oc2cc(O[C@@H](C)c3nc4cccc(C(N)=O)c4[nH]3)c(Cl)cc12 587078036 FSFOFGUSFMDKTO-NSHDSACASA-N 425.872 4.514 0 1 IJAF CC(=O)OCc1csc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587379583 YWXPPFVEBRALSS-GGAORHGYSA-N 426.465 4.930 0 1 IJAF Nc1ccc(C(=O)OC[C@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587511364 PCUPHNIYEOYUCG-MHZLTWQESA-N 427.500 4.865 0 1 IJAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)[C@@H](c1ccccc1)Oc1cc(O)cc(O)c12 587529953 ADTFPPPAFKTROP-SHQCIBLASA-N 442.467 4.540 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(Br)=COc1ccccc12 587683338 OPJGPBIVFZQLRE-XTZNXHDOSA-N 439.122 4.995 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(Cc3ccc(Cl)cc3)nn2)N1 587697742 MOWLVAXHYCLJQF-WLRWDXFRSA-N 435.728 4.505 0 1 IJAF COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1-n1cnc(C)c1 587755054 NYWIAUBFBMBFPJ-XUSGNXJCSA-N 430.321 4.715 0 1 IJAF O=C([C@@H]1Cc2ccccc2[C@H](c2c(-c3ccc(F)cc3)nc3sccn23)N1)C(F)(F)F 962730506 NVTPJUFCTJEZRJ-FUHWJXTLSA-N 445.441 4.937 0 1 IJAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@](c2ccsc2)(c2cccc(Br)c2)N1 962914338 SRNOQFWGNNIQSL-ICSRJNTNSA-N 432.314 4.541 0 1 IJAF Cc1ccc(S(=O)(=O)Nc2ccccc2[C@]2(C)NCCc3c2sc(C)c3C)cc1 963016698 ZSWIODPNCOBPAO-QHCPKHFHSA-N 426.607 4.883 0 1 IJAF Cn1nc(CSc2ccc(Cl)cc2)c([C@H]2NCCc3c(C(=O)O)cccc32)c1Cl 963119365 DNCSHJDQHBSWBT-IBGZPJMESA-N 448.375 4.953 0 1 IJAF O=C(N[C@@H](Cn1ccnc1)C(=O)c1cccc(F)c1)c1ccc(-c2ccccc2)cc1F 1857544645 CWUODSIVLHXHSH-QHCPKHFHSA-N 431.442 4.510 0 1 IJAF COc1ccc(/C=C/C(=O)Nc2cc(Nc3cccc(Br)c3)ncn2)cc1 1857763990 RURLKMPWDGEGMU-JXMROGBWSA-N 425.286 4.643 0 1 IJAF C[C@@H]1C2=CC(=O)OC2=C[C@@H]2[C@@H]1C[C@H](OC(=O)c1ccccc1)[C@@]1(O)C(C)(C)CCC[C@@]21C 2356783270 LADWTXZKKXBSLF-WNUGURBNSA-N 436.548 4.812 0 1 IJAF Cc1ccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)C2CCCCC2)cc1 9392117 FGOOOBZOTMYAST-QHCPKHFHSA-N 439.581 4.625 0 1 IJAF CC(C)N(CCCCCN1C(=O)[C@H](c2cccc(C(=N)N)c2)Oc2ccccc21)C(C)C 13834519 IMYQMGQWJNWTLF-DEOSSOPVSA-N 436.600 4.726 0 1 IJAF COCCOc1ccc(-c2ccc(NC(=O)Nc3cccc(C)c3)cc2)c2c1C(=O)NC2 14945249 GULMNVJVAFUDLL-UHFFFAOYSA-N 431.492 4.575 0 1 IJAF C[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1=O 28901027 WHHLLZRMKOCGQQ-JLGHAOBZSA-N 446.543 4.730 0 1 IJAF CCCOc1ccc2c(C)cc(=O)oc2c1CN1CCN(C/C=C/c2ccccc2)CC1 29061635 DSLKASRUFQOCAM-JXMROGBWSA-N 432.564 4.721 0 1 IJAF CCOc1ccc(C(=O)Nc2cc(Br)c3c(c2)CNCC3)cc1C(F)(F)F 34012903 SUELLYJDHPZTHF-UHFFFAOYSA-N 443.263 4.765 0 1 IJAF CC(=O)O[C@@H]1C[C@@H](C)[C@](C)(COc2ccc3ccc(=O)oc3c2)[C@@H]2CCC(=O)[C@H](C)[C@]21C 49014781 PIGAODQEDMJGTF-BXTCTJPFSA-N 440.536 4.771 0 1 IJAF CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2cccnc2)c(Cl)c1 73295499 JZXXXZXRYGKIQA-NOZRDPDXSA-N 433.983 4.941 0 1 IJAF CC[C@@H](C)NC(=O)c1cnc(NCc2c(OC)cccc2OC)nc1-c1cccc(C)c1 82146633 ALDZCVPTGILHPD-QGZVFWFLSA-N 434.540 4.610 0 1 IJAF C[C@@H](CNc1ncnc2c1nc(-c1cccnc1)n2CC[C@H]1CCCN1C)c1ccccc1 82188132 AKVPLQDRUWUYAH-SIKLNZKXSA-N 441.583 4.588 0 1 IJAF COC(=O)Nc1ncc(-c2cc(-c3c(C)cc(OC)cc3C)nc(-c3cnccn3)n2)s1 84708841 MTHYJGOTWRWQBV-UHFFFAOYSA-N 448.508 4.528 0 1 IJAF C[C@@]12CCCC(COC(=O)c3cccc(Br)c3)=C1C(=O)O[C@H]2c1ccoc1 103206707 ROMBLCSHJARVQZ-GHTZIAJQSA-N 431.282 4.984 0 1 IJAF CCc1nn(Cc2ccc(NC(=O)c3cc4ccccc4o3)cc2)c(CC)c1CC(=O)O 169703192 UBDHYVSMQSRJBB-UHFFFAOYSA-N 431.492 4.682 0 1 IJAF CCOc1cc([C@H]2N[C@H](c3ccc(O)c(OCC)c3)[C@@H]3CC(CC)C[C@@H]2C3=O)ccc1O 195520832 KAMMSRPMRMSXGW-QKFIJCJASA-N 439.552 4.902 0 1 IJAF COc1ccc(COc2ccc(C(=O)O)c(O[C@H](CCC(=O)O)c3ccccc3)c2)cc1 207461941 WPCXSYBKXCVNJP-JOCHJYFZSA-N 436.460 4.957 0 1 IJAF CC(C)(C)OC(=O)Nc1nc(Cc2nc3cc(F)cc(Br)c3[nH]2)cs1 587019795 WOOWRGAVMIQJPM-UHFFFAOYSA-N 427.299 4.859 0 1 IJAF COCCN1C(=O)CC[C@H](c2nc3cc(F)c(F)c(F)c3[nH]2)[C@H]1c1ccccc1Cl 587062493 WLUIPAYZVBETON-FKIZINRSSA-N 437.849 4.727 0 1 IJAF C[C@H](Oc1ccc(F)c(F)c1)c1nc2c(Br)cnc(Br)c2[nH]1 587150199 LCXKILMCFYOPBV-LURJTMIESA-N 433.050 4.901 0 1 IJAF COC(=O)c1cc2nc(/C=C/C(=O)Nc3ccccc3)[nH]c2c(F)c1Nc1ccccc1 587243163 CCLNWRDZHFOFKO-OUKQBFOZSA-N 430.439 4.884 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(Br)c(Br)[nH]1)CC2=O 587459316 OEBKIVXSDLQJIP-CQSZACIVSA-N 429.108 4.904 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1cc(Cl)cc(Cl)c12 587551961 LSRZRTVXJJXNPI-UTKZUKDTSA-N 428.227 4.508 0 1 IJAF C[C@@]1(c2ccc(OC3CCOCC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587607382 HBWXPOIYQADTFN-BVAGGSTKSA-N 432.472 4.827 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2I)N1 587738259 MDOVOHNINLFHLR-XXFAHNHDSA-N 446.101 4.816 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccn2-c2ccc(C(=O)O)cc2)N1 587756536 RUPCCHLNPWMHOF-ODXCJYRJSA-N 429.289 4.701 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](/C(Br)=C\Nc2nccs2)N1 587852796 JDNULTIUWJUJDD-PBUIWANFSA-N 447.171 4.968 0 1 IJAF CC(C)(C)OCCOc1cccc(-c2cn([C@H]3C[C@@H](CN4CCC4)C3)c3ncnc(N)c23)c1 653723583 XEDRHJONZLPWDT-PUZFROQSSA-N 449.599 4.531 0 1 IJAF CC(C)Oc1ccc([C@@]2(c3ccc(Cl)nc3)NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1 963038770 ZWTIYFWBUUOIHL-QLXKLKPCSA-N 447.966 4.867 0 1 IJAF Cc1ccnc(C(=O)Nc2cccc([C@H](C)N3CCC(C(=O)NC4CCCCC4)CC3)c2)c1 1772635398 PHCLLHSYAPJTFC-FQEVSTJZSA-N 448.611 4.864 0 1 IJAF Cc1nc2c(N3CCOCC3)nccn2c1NCc1ccc(-c2ccccc2Cl)cc1 1772657609 WIIAFEFXGQLPGA-UHFFFAOYSA-N 433.943 4.807 0 1 IJAF CC1=C(C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H](c2ccoc2)N2C(=N1)Nc1ccccc12 1857598467 JQSOOHQCKWXALT-AWEZNQCLSA-N 445.319 4.933 0 1 IJAF COc1cc2ccc(=O)oc2cc1OC(=C[C@H](C)CC(C)=CCO)CCC=C(C)CO 2356501597 GVAPRTKZSHCWQJ-LJQANCHMSA-N 428.525 4.748 0 1 IJAF COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)C(=O)C(=O)N2c2cccc(Cl)c2)c(OC)c1 2313892 OFAGHXOAIOEOCU-FGZHOGPDSA-N 449.890 4.513 0 1 IJAF COc1ccc(N[C@H](CC(=O)c2c(O)n(C)c3ccccc3c2=O)c2cccs2)cc1 3846508 WKFOANXVZIFIFU-GOSISDBHSA-N 434.517 4.740 0 1 IJAF biogenic O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4049674 WBPXOQWSJHWEAW-RAKSCHNQSA-N 440.543 4.865 0 1 IJAF CCc1ccc(CNC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2c[nH]c3ccccc23)cc1 9559731 QWBCSNVJEVGPMW-IZZNHLLZSA-N 437.543 4.957 0 1 IJAF CC(C)c1c(CC[C@@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)cn1-c1ccccc1 13887134 UBFHWBHHCSSZAB-YADHBBJMSA-N 439.527 4.926 0 1 IJAF CC1=C(C(=O)Nc2cc(Cl)c3[nH]ncc3c2)[C@@H](c2ccc(C(F)(F)F)cc2)CC(=O)N1 14954396 OYNBTBJATZVIGH-OAHLLOKOSA-N 448.832 4.751 0 1 IJAF Cc1cc(-c2ccc(F)c(C)c2)c(CC[P@](=O)(O)C[C@@H](O)CC(=O)O)c(C(C)C)c1 26746859 IZGDXVLRMHXOJV-SFHVURJKSA-N 436.460 4.881 0 1 IJAF in-vitro CCOc1cc(OCC)c(-c2nnc3c4ccccc4c(N4CCCC4)nn23)cc1OCC 33891526 MOSZEQVQHKRMAC-UHFFFAOYSA-N 447.539 4.741 0 1 IJAF COC(=O)[C@](C)([C@H]1CCCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccccc1 40391539 FZNDNNQWEAOJGE-WNSKOXEYSA-N 445.968 4.722 0 1 IJAF CC[C@H](NC(=O)c1c([S@@](C)=O)c(-c2ccccc2)nc2ccccc12)c1ccccn1 66074402 FIIPJGCTDABQAH-RQZFFVEVSA-N 429.545 4.915 0 1 IJAF O=C(O)c1cn(Cc2ccccc2)c2ccc(Cc3cccc(Cl)c3F)c(O)c2c1=O 72113138 JLVKOOVTKAUSQO-UHFFFAOYSA-N 437.854 4.837 0 1 IJAF CC(C)(C)Cc1nc2c(NCCc3ccccc3F)ncnc2n1CCN1CCCCC1 82181038 XWPZEDGHEQLDSH-UHFFFAOYSA-N 438.595 4.695 0 1 IJAF O=C(Nc1ccc(C(F)(F)F)cc1)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(-c2cccnc2)cc1 100107835 LOIQDMHBCOWTFT-KOUNCHBCSA-N 438.453 4.739 0 1 IJAF O=C1C(=O)N(Cc2ccco2)[C@@H](c2ccc(Cl)cc2)[C@@H]1C(=O)c1cc2ccccc2o1 100279520 ZNGIGMATKSYGAG-RTWAWAEBSA-N 433.847 4.831 0 1 IJAF CC(=O)NCCc1c(C(=O)c2cccc(C(F)(F)F)c2)oc2ccc3c(c12)CCCO3 103233487 UYVUKACYEHPBHZ-UHFFFAOYSA-N 431.410 4.686 0 1 IJAF Cc1nc(N[C@@H](C)c2cccc(OCC(=O)N(C)C)c2)cc(-c2ccc3ncsc3c2)n1 141969940 RETWRZHPIGIYRZ-HNNXBMFYSA-N 447.564 4.702 0 1 IJAF C[C@@H]1[C@@H](c2ccccc2)CCCN1C(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1 146308625 YLUVLAGMBQLRKW-XLIONFOSSA-N 441.522 4.734 0 1 IJAF COc1ccc(C(=O)O)cc1OCCCCOc1ccc(C(=O)CC(C)C)c(O)c1C 169351428 TYYKQQMKUKSDJB-UHFFFAOYSA-N 430.497 4.874 0 1 IJAF COc1cc(OCc2csc(C)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1 205756023 MJOYITBVGFBTNC-UHFFFAOYSA-N 428.495 4.565 0 1 IJAF CCCC[S@](=O)c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C)c2c1N 230474560 LKPKDKDBZLBUIC-NDEPHWFRSA-N 431.612 4.619 0 1 IJAF Cc1cc2c(Br)ccc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)c2o1 587004484 UTGXFKPWDBOECT-UHFFFAOYSA-N 425.330 4.799 0 1 IJAF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3cc(C(F)(F)F)cnc3[nH]2)c(O)c1 587240867 QKQQLFKWRKLSAT-UHFFFAOYSA-N 426.398 4.839 0 1 IJAF Nc1ccc([C@]2(c3ccncc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587336039 NCAMFRLHJLBGAI-AZGAKELHSA-N 426.447 4.811 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](C)(c1nnn(Cc3ccc(Cl)cc3)c1C)CC2=O 587459529 FALCKZOUKCKYRS-HSZRJFAPSA-N 425.916 4.827 0 1 IJAF Cc1c(O)cc2c(c1O)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1ccccc1C2=O 587533977 TVVICQBBUNFQPF-HHHXNRCGSA-N 426.468 4.738 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]c2cc(Br)ncc12 587544251 JVXLFKXSBLBBGV-WIYYLYMNSA-N 437.249 4.734 0 1 IJAF CC[C@]12CC[C@@H]3[C@H](CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@@]43C)[C@@H]1CC[C@]2(C)O 587560106 AYDWVISGFRJJON-MMXFMLHTSA-N 435.568 4.759 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(=O)c2cc(Cl)ccc2O)N1 587704768 VDCKNRIXJKYQMR-OVWNDWIMSA-N 426.713 4.970 0 1 IJAF CCn1nc(C)c([C@@]2(C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C 587707015 RYTNAGMWXSLYJL-XYZCENFISA-N 434.275 4.762 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(F)cnc2NC(=O)C(C)(C)C)N1 587732536 MRRBSAKOMCYJBV-BTDLBPIBSA-N 438.316 4.731 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@H](NC(=O)OC(C)(C)C)C2)N1 587741899 JADCRKRTVZJGKG-TUXXCZFBSA-N 427.358 4.785 0 1 IJAF CC(C)[C@H](CNC(=O)OC(C)(C)C)[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587756263 QMAPLNBEBNBTRR-IAISJRAMSA-N 429.374 4.960 0 1 IJAF CCC(=O)N(C[C@H]1CCCCN1Cc1ccc2c(c1)CCC[C@H]2NC(C)=O)c1ccccc1 653777845 HSRRGOPJZKFMKY-XNMGPUDCSA-N 447.623 4.998 0 1 IJAF CN1C(=O)C[C@H]2CN[C@@H](c3ccccc3-c3ccc(Cl)c(C(=O)O)c3)c3cccc1c32 963019165 DSGMDLKIEKAGLW-OWJWWREXSA-N 432.907 4.848 0 1 IJAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@]2(CCCc3c(Cl)ccnc32)N1 963188305 WEOFSQZWSHLAJC-FZKQIMNGSA-N 431.241 4.586 0 1 IJAF CC[C@@]1(Cc2ccco2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963442458 CWZVDODFNDNPIV-BKMJKUGQSA-N 428.488 4.761 0 1 IJAF CC(C)(C)CCOc1cccc2occ(CN(CCO)C(=O)Nc3ccccc3)c(=O)c12 1772608914 RCXBWQAKZRKJTO-UHFFFAOYSA-N 438.524 4.634 0 1 IJAF CC(C)(C)c1ccc(-c2cnc3cnc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1 1857578582 JYPISZZMENPALV-UHFFFAOYSA-N 440.547 4.833 0 1 IJAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CCC5=C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2 2356753572 JLISZLJGTVNTPC-JRJSWONNSA-N 430.629 4.685 0 1 IJAF O=C(NC1C[C@@H]2CCC[C@H](C1)N2C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C1CC1 12499719 NLGVQMMUBMDJNO-GOOCMWNKSA-N 429.870 4.802 0 3 IJAF C[C@]12CC[C@H](SCCCN)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 3799866 YHQIVWUDUQKGHJ-IUZMMDMLSA-N 447.685 4.694 0 1 IJAF Cc1nnnn1-c1ccc(/C(=C\C2CCCCC2)C(=O)Nc2nccs2)cc1Cl 3992438 LKVCBZIKYUSOKK-LFIBNONCSA-N 428.949 4.683 0 1 IJAF CC(C)c1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCC(C)(C)CO)cc1 4208551 UCJOSFXGGMUITQ-IRLDBZIGSA-N 428.960 4.690 0 1 IJAF CCN(CC)CCOc1ccc(NC(=O)COc2ccccc2C(=O)c2ccccc2)cc1 13741292 AVPZMKRJRCAUJT-UHFFFAOYSA-N 446.547 4.656 0 1 IJAF O=C(NCCc1ccc(F)cc1)Nc1ccccc1CN1CCN(Cc2ccccc2)CC1 22925905 MOMUBAOCDLVZRF-UHFFFAOYSA-N 446.570 4.508 0 1 IJAF O=C(c1ccc(Cl)cc1Cl)[C@](O)(Cn1cnnc1)c1ccc(Cl)cc1Cl 26009615 FGSWJTGPFPEFJV-KRWDZBQOSA-N 431.106 4.662 0 1 IJAF COc1cc2c(cc1OC)[C@H](CCN1CCN(c3cccc(Cl)c3)CC1)OCCC2 27731157 MKYIRYPTDJPVTG-QFIPXVFZSA-N 430.976 4.573 0 1 IJAF COCc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1COC 28567892 HAYDPQNJBAUKOU-MRXNPFEDSA-N 435.611 4.721 0 1 IJAF C[C@H](c1ccc(Cl)cc1)c1c2n(c3cc(F)cc(S(C)(=O)=O)c13)CC[C@@H]2CC(=O)O 29052951 UVIUTKCWXFOQKN-TZMCWYRMSA-N 449.931 4.951 0 1 IJAF CCCC[C@@H](CC)C(=O)OC[C@]1(CO)C/C(=C/c2ccccc2C(F)(F)F)C(=O)O1 40872776 DEHXPTHBXHHSTK-CTXCMQQJSA-N 428.447 4.526 0 1 IJAF O=C1N(c2cnc3ccccc3c2)c2ccccc2C12CCN(Cc1ncccc1O)CC2 84711529 NTCIRXMEJKSXTD-UHFFFAOYSA-N 436.515 4.548 0 1 IJAF COc1cc2c(cc1OC)[C@H](CCCCCOC(=O)NCCc1ccccc1)N(C)CC2 96923177 FRIKEZAYQCHYQF-QHCPKHFHSA-N 440.584 4.762 0 1 IJAF CCOc1cc([C@H]2N[C@H](c3ccc(O)c(OCC)c3)[C@@H]3CC(C)C[C@@H]2C3=O)ccc1O 195521018 JSAOKNDKASPRJT-XZUXRINTSA-N 425.525 4.512 0 1 IJAF Cc1c(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cnn1-c1ccccc1 261108255 HSULKOFKVMRYRU-UHFFFAOYSA-N 446.507 4.942 0 1 IJAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Cl)nc(Cl)c2[nH]1 586939849 XUTPXBFIJXZNEP-CYBMUJFWSA-N 433.748 4.594 0 1 IJAF N[C@@H](N=O)c1ccc2nc(Cc3csc(-c4ccc(Br)s4)n3)[nH]c2c1 587017838 PNIZMZMNKRKLPU-HNNXBMFYSA-N 434.344 4.825 0 1 IJAF Cc1c(F)ccc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c12 587106456 CMEDYWZCQUZNQM-OAHLLOKOSA-N 427.423 4.555 0 1 IJAF O=S(=O)(Nc1ccc(F)cc1)c1ccsc1-c1nc2cc(F)c(F)c(F)c2[nH]1 587167223 IORRDEZWQPLJNV-UHFFFAOYSA-N 427.404 4.649 0 1 IJAF CCC[C@@H](c1nc2c(O)ncnc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199416 FTAVHMIXHANZJU-FQEVSTJZSA-N 443.507 4.781 0 1 IJAF Cc1ccc([C@@]2(c3cc(C=O)n(C)c3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587575222 DSAYYTQTCBFZOF-SQHAQQRYSA-N 439.467 4.757 0 1 IJAF CC(C)(C)OC(=O)N1CCC([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587583882 VOCJTCGNNSWWIR-CPJSRVTESA-N 439.508 4.760 0 1 IJAF C[C@@]1(c2cccc(Oc3ncccn3)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587586568 KRULCCGEGRKVAZ-OFVILXPXSA-N 426.428 4.852 0 1 IJAF Cc1cc(C)c2c(N)c(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)sc2n1 587663107 VNWOJSKQQOEGLZ-UHFFFAOYSA-N 444.491 4.700 0 1 IJAF CCOC(=O)C[C@@]1(c2ccccc2Cl)N[C@H](C)Cc2ccc(F)c(Br)c21 587700127 UUCGYCLOWFUFMJ-ODXCJYRJSA-N 440.740 4.973 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(Cc3ccccc3)CC2(F)F)N1 587715406 CMBPEKAJWDPIDG-VLIAUNLRSA-N 439.319 4.859 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@@H]2[C@@H]3C[C@H]2N(C(=O)OC(C)(C)C)C3)N1 587771052 DZRXVUPPLOYEFG-DIEPGJOCSA-N 439.369 4.593 0 1 IJAF CC(=O)N1C[C@@H]2CC[C@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)c3cccc1c32 587774461 NYOVPBGJCISEAP-LAKHIVPPSA-N 429.333 4.610 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1ccc(-c3ccccc3)cc12 587789671 BGNZGPDVMAFZJN-NPMABZOXSA-N 437.312 4.985 0 1 IJAF O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2cnc3ccccc3n2)cc1 653671290 SMVAGRMCNSHZSE-UHFFFAOYSA-N 448.482 4.950 0 1 IJAF COc1cc2c(cc1OC)[C@@](C)(CC(=O)Nc1ccc3nc(C)sc3c1)N(C)[C@@H](C)C2 962560504 CIUKAZAZGIOUDV-LFPIHBKWSA-N 439.581 4.742 0 1 IJAF Cc1ccc(OCC(=O)O)c2c1[C@H](C)C[C@]21c2cccc(F)c2CCN1[C@@H]1CCSC1 962701142 GFHIOEBUKZITLM-BFIDETRKSA-N 441.568 4.712 0 1 IJAF CCCC(=S)NCCCC[C@@H](NC(=O)Oc1ccccc1)C(=O)Nc1ccccc1 1772576432 WGKXXIZEWYTERA-HXUWFJFHSA-N 427.570 4.670 0 1 IJAF CCS(=O)(=O)Nc1cccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)c1 1772629368 GDSVPFQJWGDJOX-UHFFFAOYSA-N 436.459 4.976 0 1 IJAF CC(C)(C)NC(=O)C1CCN(Cc2csc(NC(=O)Cc3ccccc3Cl)c2)CC1 1772647851 XHDPTXMFMUYWCD-UHFFFAOYSA-N 448.032 4.709 0 1 IJAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@@H](NC3CC3)C[C@H](c3cccc(Cl)c3)N12 2356699770 INZQTYUHUDQPAB-QODFHFCMSA-N 449.982 4.918 0 1 IJAF CN(CCc1ccccc1)C(=O)Cc1cc(CC(=O)O)cc(OC/C=C/c2ccccc2)c1 1533331 BXADFEGWDORSQT-MDWZMJQESA-N 443.543 4.650 0 1 IJAF CC(=O)O[C@@H]1C=C(C)[C@H](COc2ccc3ccc(=O)oc3c2)[C@@]2(C)CCC(=O)C(C)(C)[C@@H]12 15054095 MMKKYADEWAIUBF-IGRVFPRBSA-N 438.520 4.691 0 1 IJAF biogenic CC(C)CCn1c(Cn2c(=O)n(CCCCC(=O)O)c3ccccc32)nc2ccccc21 28570146 MBNDMNWIDJZURO-UHFFFAOYSA-N 434.540 4.502 0 1 IJAF FC(F)(F)c1cccc(N2CCN(CCCN3CCc4c([nH]c5ccccc45)C3)CC2)c1 36093026 AGWOUMXKBMIRJT-UHFFFAOYSA-N 442.529 4.757 0 1 IJAF COc1cc2c(cc1COc1ccccc1)CCN1Cc3cc(OC)c(OC)cc3C[C@@H]21 45193388 RDDDROIEZBDPPR-DEOSSOPVSA-N 431.532 4.947 0 1 IJAF O=C(c1cccs1)[C@H]1[C@H](c2ccc(F)cc2)[C@@H]2CCCN2[C@]12C(=O)Nc1ccccc12 66262063 PAOSFSJYLIWVMJ-XSARVHFWSA-N 432.520 4.796 0 1 IJAF Cc1c(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2ccccc2n1CCC(=O)O 95562528 ARWHFKVLYOLLCT-UHFFFAOYSA-N 437.499 4.850 0 1 IJAF COc1cc(/C=C2\CCCN3C[C@@H](Cc4ccccc4)ON=C23)ccc1-n1cnc(C)c1 95577635 GXYVFDBTBLYVAT-CXSSSTRGSA-N 428.536 4.624 0 1 IJAF O=S(=O)(Nc1nccs1)c1ccc(Oc2ccccc2-c2ccccn2)c(F)c1 95582093 PCUIBLKLWYQMJW-UHFFFAOYSA-N 427.482 4.937 0 1 IJAF COc1ccc(-c2cc(-c3ccc(OCc4ccccc4)cc3O)nc(N)n2)cc1OC 98084333 CEEXANNSFJBWES-UHFFFAOYSA-N 429.476 4.695 0 1 IJAF Cc1cc(-c2cnn(C(C)(C)CC(=O)O)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 143368760 DSINFBVULOALTD-JOCHJYFZSA-N 430.426 4.847 0 1 IJAF Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(Cc6ccccc6)ccc5[nH]4)c3N)ccc2[nH]1 150160017 OSUOMNGUILCJQE-UHFFFAOYSA-N 446.514 4.942 0 1 IJAF COC(=O)CCC(=O)OC[C@@H]1CC[C@@]2(C)C(C)=CCC[C@@H]2[C@@]1(C)CC[C@@H](C)C(=O)OC 238762606 TUKMOWNZCNYDFA-PWMVDUFBSA-N 436.589 4.851 0 1 IJAF CCc1oc(=O)c(Cc2c(O)c(CC=C(C)C)c(O)c(C(=O)[C@@H](C)CC)c2O)c(O)c1C 238789824 DLHQNTDXVXYMRV-ZDUSSCGKSA-N 444.524 4.661 0 1 IJAF O=c1[nH]c2ncc3ccc(CNc4ccc5ncccc5c4)nc3c2n1CCc1ccccc1 299819050 ABJJJILGVYECHH-UHFFFAOYSA-N 446.514 4.676 0 1 IJAF COC(=O)c1cc2nc(-c3ccccc3/C=C/C(=O)O)[nH]c2c(F)c1Nc1ccccc1 586881341 WRZQFGZIFUGUHS-VAWYXSNFSA-N 431.423 4.997 0 1 IJAF N[C@H](Cc1cccc(Br)c1)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 586984466 QOEXVUIUTFTSRB-SNVBAGLBSA-N 435.194 4.617 0 1 IJAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cccc(Cl)c4[nH]3)ccc2s1 587035173 PJXDPEHRJSCQKQ-UHFFFAOYSA-N 443.912 4.763 0 1 IJAF Cc1ccc2c3c(cc(-c4cccc(N5C[C@@H](C(=O)O)CC5=O)c4)nc13)-c1ccccc1C2=O 587098965 XMOCTDUJWBRAQU-KRWDZBQOSA-N 448.478 4.859 0 1 IJAF FC(F)(F)c1ccn(Cc2cc(-c3nc4c(Cl)cc(Br)cc4[nH]3)no2)n1 587118772 PRHLQMUPRUCCKT-UHFFFAOYSA-N 446.614 4.897 0 1 IJAF CN1CCN(c2ccc3nc(CSCc4cccc(OC(F)(F)F)c4)[nH]c3c2)CC1 587121560 CFDKINYFIPXKNM-UHFFFAOYSA-N 436.503 4.647 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1ccc(CNC(=O)OCc4ccccc4)cc1)[C@@H](C2)C3=O 587434007 ZHVUQEONZXRBDZ-OFVILXPXSA-N 429.472 4.610 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1cn(-c3ccccc3)nc1-c1cn(C)nc1C)CC2=O 587474423 DSXHHQSQHHJNBA-XMMPIXPASA-N 442.519 4.946 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2COc2ccc(CC(=O)O)cc21 587493660 UWCZPGDHPFDLBW-HHHXNRCGSA-N 444.483 4.773 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](CCC(=O)O)(c1ccc(Br)s1)CC2=O 587494504 MDQDYSONXGYROB-LJQANCHMSA-N 439.327 4.894 0 1 IJAF O=C1CC2(C[C@H]3CN(C(=O)OCc4ccccc4)C[C@@H]3C2)Oc2c1ccc1c2CCCC1 587518443 IJTKGKLDYWIDJW-SFTDATJTSA-N 431.532 4.948 0 1 IJAF Cc1cc(Br)c(O)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587539357 IAZSWPKJUKCIIW-UTKZUKDTSA-N 427.250 4.872 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12CCN(C(=O)c1ccc(Cl)cc1)CC2 587545656 HSKRVBCYNMZZMA-OAQYLSRUSA-N 449.890 4.682 0 1 IJAF CC(C)(C)OC(=O)N[C@@H]1CCCCC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587579780 PWAXBKPVSGXOCY-FHAGJXEFSA-N 439.508 4.950 0 1 IJAF CCCCS(=O)(=O)c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587605073 AXAAYCDJOVDCBB-ZJSXRUAMSA-N 438.501 4.669 0 1 IJAF O=C(c1ccc(Br)cc1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587654653 XLLVLCVIPTXCHU-UHFFFAOYSA-N 441.231 4.793 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(F)F)(c2ccc(F)cc2)N1 587719043 KCVKGRHWKDWQAM-OVWNDWIMSA-N 430.239 4.729 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(SCC(=O)O)c(F)c2)N1 587724067 DOYARCUUHXZMLS-DGIBIBHMSA-N 442.325 4.702 0 1 IJAF CCOC(=O)C[C@]1(c2c[nH]c3ccccc23)N[C@H](C)Cc2cc(Br)c(F)cc21 587800627 BYDYRLAHNMKUOK-DMZKTXOQSA-N 445.332 4.801 0 1 IJAF O=S(=O)(NC1CCCCCCC1)c1ccc(-n2nc3cc2Oc2ccc(F)cc2-3)nc1 587875388 KHWCOIJHLZPADF-UHFFFAOYSA-N 442.516 4.570 0 1 IJAF CC(=O)c1ccc2c(c1)[C@@H](c1ccc(Cl)c(O)c1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962635962 OOSILPHUCUJDSL-AZUAARDMSA-N 445.899 4.584 0 1 IJAF CCOC(=O)CCC[C@]1(c2ccc(Br)cc2C)NCCc2ccc(O)cc21 963353357 RATLRLFBTAAHKD-JOCHJYFZSA-N 432.358 4.586 0 1 IJAF CN(C(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)C1CCOCC1 1772617043 PQTNCZVJEKBQID-UHFFFAOYSA-N 431.414 4.692 0 1 IJAF O=C(Nc1cccnc1)c1cn2c(ccc3c(C(F)(F)F)cc(C(F)(F)F)nc32)n1 1857617307 WWAOMZBTENTHEF-UHFFFAOYSA-N 425.292 4.567 0 1 IJAF O=C(N[C@H](c1cccnc1)C(F)(F)F)c1cc(COc2ccc3c(c2)CCCC3)on1 11937751 COQSUFWQMCGSLD-HXUWFJFHSA-N 431.414 4.561 0 3 IJAF COc1cc(CCc2ccc(C3=Cc4oc(C)cc4C4=NCCN34)cc2)cc(OC)c1OC 3800844 QQVLNGXUFWKFIG-UHFFFAOYSA-N 444.531 4.973 0 1 IJAF CCCCc1c(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c(C(=O)O)nn1C(C)C 28248889 YTJJYYWKIICSPE-UHFFFAOYSA-N 444.539 4.943 0 1 IJAF CCNC(=O)N1N=C(c2cc(F)ccc2F)C[C@]1(CCCCN(C)C)c1ccccc1 36184687 YKFQESUWSKBWHG-XMMPIXPASA-N 428.527 4.732 0 1 IJAF Cc1nnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)s1 43197026 SSIRKNGTZCYVDT-UHFFFAOYSA-N 432.431 4.512 0 1 IJAF CN(Cc1coc(-c2ccc(OC(F)(F)F)cc2)n1)[C@@H]1CCN(Cc2ccccc2)C1 72102928 QGKXJSZGAWMSPR-HXUWFJFHSA-N 431.458 4.947 0 1 IJAF CN1CCC[C@H]1CCn1c(CCc2ccccc2)nc2c(NCc3ccccc3)ncnc21 82178586 ZWTWISNNOLRANZ-QHCPKHFHSA-N 440.595 4.708 0 1 IJAF CCCS(=O)(=O)N(C)CCCc1ccc2c(c1)[C@H](Cc1ccc(Cl)cc1)[C@H](N)CC2 88260979 YRTNBAZNRCOKHW-BJKOFHAPSA-N 449.060 4.544 0 1 IJAF Cc1c(CCC(=O)Nc2ccc(C(=O)O)cc2)c(=O)oc2cc3oc4c(c3cc12)CCCC4 95583703 ZCCLOMJCXXPOHE-UHFFFAOYSA-N 445.471 4.996 0 1 IJAF O=C(Nc1ccc2c(c1)OCO2)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(/C=C\c2ccccc2)cc1 100107219 VIJBDYLSFVMFRH-HVQBEFPOSA-N 439.515 4.557 0 1 IJAF COC(=O)/C=C/[C@H]1[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@H]2CC[C@H]1N2C 101100927 DGPKJAKNLKTHID-PCAWJUMRSA-N 427.491 4.651 0 1 IJAF C[C@@H]1[C@H](c2ccccc2)CCCN1C(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1 146308243 YLUVLAGMBQLRKW-YLJYHZDGSA-N 441.522 4.734 0 1 IJAF CC(C)CN(Cc1ccc(-c2ccc(C(N)=O)cc2)s1)S(=O)(=O)Cc1ccccc1 148829560 OJUQCIBEPUVZDG-UHFFFAOYSA-N 442.606 4.502 0 1 IJAF O=C(N[C@@H](c1cccnc1)C(F)(F)F)c1cc(OCc2ccc(F)cc2)c(Cl)cn1 149218625 QEFMHWGEIHDFRM-SFHVURJKSA-N 439.796 4.882 0 1 IJAF O=C(NC[C@H](c1ccc(F)nc1)N1CCC(F)(F)CC1)c1cccc(Cl)c1Cl 207604436 LETSAXPNSDVBPD-OAHLLOKOSA-N 432.273 4.730 0 1 IJAF C[C@H]1CCc2c(sc3nc(-c4ccncc4)nc(NC[C@@H](N)Cc4ccccc4)c23)C1 223675400 WWXWKZLGLMCOHF-LPHOPBHVSA-N 429.593 4.860 0 1 IJAF CCn1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(N[C@H]3CC[C@H](N)CC3)nc21 253676418 DYAQJMIPVGSHTE-HZCBDIJESA-N 441.583 4.807 0 1 IJAF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1C1CCCCC1 299884390 SYNUTXCSNUKBNN-OARXWKPVSA-N 432.649 4.994 0 1 IJAF C[C@H]1CCO[C@H](c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)C1 586917507 RBGZGLWZHYJTAK-SGTLLEGYSA-N 439.459 4.870 0 1 IJAF CC(=O)c1ccc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@H](C)C3)[nH]c2c1 586969311 VWLPVIYUTWNAPF-GASCZTMLSA-N 447.564 4.615 0 1 IJAF Fc1ccc2nc(CCn3ncc4cc(Br)ccc43)[nH]c2c1Br 587003969 YVGANJUEHJNGIW-UHFFFAOYSA-N 438.098 4.819 0 1 IJAF FC(F)(F)Oc1cc2nc(C3CCN(c4nccnc4Cl)CC3)[nH]c2cc1Cl 587085126 OGBOFIFILUBSCD-UHFFFAOYSA-N 432.233 4.942 0 1 IJAF C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4ccc(-c5ccc(N)c(N)c5)cc4[nH]3)cc2N1 587125786 UWVBYQXNCJQYAA-MGNBDDOMSA-N 427.434 4.565 0 1 IJAF Cn1nc(-c2nc3nccc(Cl)c3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587129071 BNDIBMFKNURENI-UHFFFAOYSA-N 426.814 4.828 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H](C)Oc1ccc3c4c(c(=O)oc3c1C)CCC4)O2 587410282 WRPHTWZVQFYAML-QWXGXRTQSA-N 433.504 4.672 0 1 IJAF COc1cc2c3c(c1)O[C@@]1(CCN(C(=O)OC(C)(C)C)CC[C@@H]1c1ccccc1)[C@@H](C2)C3=O 587434579 AXAGGGCTRDWOSC-PBDKAQRYSA-N 449.547 4.996 0 1 IJAF CC(C)(C)OC(=O)N1CCOC[C@@H]1[C@@H]1CCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517991 YMHWDUXHMVLGCU-UZINWLIJSA-N 441.568 4.705 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](C(=O)Cc2cccc(Br)c2)N1 587683306 WLSTZTIVPNBTRB-YPMLDQLKSA-N 441.138 4.738 0 1 IJAF COc1cc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OC(F)F 587720592 TWVFYQBIVPRTSK-APBUJDDRSA-N 430.264 4.996 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(SCC(=O)O)cc2F)N1 587724891 MDTNMMGLMGPJEX-GIGQVBGESA-N 442.325 4.702 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(N3CCCCC3)ccc2N)N1 587765980 LPWWITOWRFCKFV-FPTDNZKUSA-N 432.381 4.958 0 1 IJAF COc1cc(OC)c(OC)cc1C[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587808703 QNXIYWUPSJOOPH-QKVFXAPYSA-N 438.337 4.606 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCc3nc(Br)sc32)N1 587855788 GVFJTLITHCZRFU-PWJLMRLQSA-N 446.183 4.921 0 1 IJAF COc1ccc2c(c1)C[C@@H](c1nc3c(Br)cnc(Br)c3[nH]1)CC2 587937265 JIJQDDJRKRPACU-JTQLQIEISA-N 437.135 4.764 0 1 IJAF Cc1nn(Cc2ccccc2Cl)c(C)c1[C@H]1N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962714940 RZLBEJURXOOQJD-CTNGQTDRSA-N 447.888 4.937 0 1 IJAF COc1ccc(OC)c([C@]2(CCCCC(=O)O)c3c(F)cccc3C[C@@H]3CCCN32)c1 963104570 IBTCMQXBLMLGKL-AVRWGWEMSA-N 427.516 4.752 0 1 IJAF CCc1ccc(S(=O)(=O)N2[C@H](c3nc4cccc(OC(C)C)c4[nH]3)[C@H]3CC[C@@H]2C3)cc1 1857606070 WHVLVXHPUYABNB-IXFSTUDKSA-N 439.581 4.827 0 1 IJAF COc1ccc(CN2CCN(C(=S)SCc3nc4ccccc4s3)CC2)cc1 1911574133 VPXUAWLGVFBQNC-UHFFFAOYSA-N 429.636 4.641 0 1 IJAF CC1CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Cc2ccc3c(c2)OCO3)CC1 1911577512 SQDSHVBAEMRPKS-UHFFFAOYSA-N 434.458 4.529 0 1 IJAF C/C=C(/C)C(=O)O[C@@H]1/C=C(\C)CC/C=C(\C)C[C@H]2OC(=O)[C@](C)(OC(=O)/C(C)=C\C)[C@H]12 34651724 MPNMAUIFXAJHFI-GSXLDCKMSA-N 430.541 4.751 0 1 IJAF biogenic,in-vitro O=C1CC[C@](c2ccccc2)(C2CCN(Cc3ccc(Cl)cc3Cl)CC2)C(=O)N1 40431243 IKYLVMYXHDETHS-QHCPKHFHSA-N 431.363 4.580 0 1 IJAF O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCC(Cc2nc3ccccc3[nH]2)CC1 40897481 IBBDXGXVTHJLDH-UHFFFAOYSA-N 431.561 4.873 0 1 IJAF COc1cccc2c1CCN(CCCc1c[nH]c3ccc(I)cc13)C2 40937646 BZXPKSLKLWOLEJ-UHFFFAOYSA-N 446.332 4.772 0 1 IJAF O=C(CONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(Cl)cc1 45349032 VILYMJGDZAPWHR-UHFFFAOYSA-N 440.727 4.678 0 1 IJAF O=C(Nc1ccccc1Cl)N1CCC(c2nc(-c3cnc4ccccc4n3)no2)CC1 72179452 DKAMVCYHAYUGFT-UHFFFAOYSA-N 434.887 4.745 0 1 IJAF Cc1ccc(CNc2ncnc3c2nc(-c2ccc(C)o2)n3CC[C@@H]2CCCN2C)cc1 82179267 SCJKZUDFZDLXPA-FQEVSTJZSA-N 430.556 4.800 0 1 IJAF O=C(Cc1ccc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)cc1)c1cccnc1 96173971 MNZKBSQTAHOMPY-UHFFFAOYSA-N 430.471 4.874 0 1 IJAF COc1cc([C@H]2CC(c3ccccc3Br)=NN2C(C)=O)cc2[nH]c(=S)oc12 96934828 FFIXOEZXWQBTET-MRXNPFEDSA-N 446.326 4.959 0 1 IJAF C[C@@H](SC/C(=C1/NCCN1Cc1ccc(Cl)nc1)[N+](=O)[O-])c1ccc(Cl)cc1 103296908 FRHJAGYWFWTODW-RDCVWBNRSA-N 439.368 4.734 0 1 IJAF COc1cc([C@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)OC[C@H]2CCCO2)ccc1O 104075622 AGWRCUTVMGORFF-OPAMFIHVSA-N 441.524 4.567 0 1 IJAF C=Cc1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)cs1 142944094 ZPXQGVNJXJLUCX-CQSZACIVSA-N 433.562 4.990 0 1 IJAF O=C1c2ccccc2C(=O)N1CCCCCCCCNC1CCN(Cc2ccccc2)CC1 299855949 BHKIRWHWXZUESZ-UHFFFAOYSA-N 447.623 4.877 0 1 IJAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(C)ccc(C)c4[nH]3)cc2)cc1 586944580 NLTMOADNQVZXDF-UHFFFAOYSA-N 433.533 4.528 0 1 IJAF Cc1ccc(-n2cnnc2SCc2nc3ccnc(Br)c3[nH]2)cc1Cl 586966150 HJVSUDFVNWYNPJ-UHFFFAOYSA-N 435.738 4.555 0 1 IJAF COC(=O)c1cccc2nc(-c3cc(Br)cnc3NCc3ccccc3)[nH]c12 586999596 BXKSDFOBDHIVIJ-UHFFFAOYSA-N 437.297 4.786 0 1 IJAF COc1cc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c2cc1OC 587026390 LEOFRFXDOYTLJH-IPELMVKDSA-N 425.554 4.717 0 1 IJAF O=C1c2ccc(O)cc2O[C@](Cc2ccc(Cl)cc2)(C(=O)O)[C@H]1c1ccc(F)cc1 587336621 YZZSNNVPMMOFND-REWPJTCUSA-N 426.827 4.610 0 1 IJAF COC(=O)[C@@H]1CC[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21 587352943 PQHMAMWYKVWEAW-GVCORALISA-N 432.447 4.836 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](CCc1ccccc1)(c1ccccc1OC[C@@H]1CO1)O2 587413146 QCDUEPLOTINCLY-CCLHPLFOSA-N 429.516 4.848 0 1 IJAF COc1cc2c3c(c1)O[C@@]1(CCN(C(=O)OC(C)(C)C)C4(CCCCC4)C1)[C@@H](C2)C3=O 587445710 XSFJFAWUEPFPTF-AVRWGWEMSA-N 427.541 4.915 0 1 IJAF COc1c(Br)cccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587537685 AIIGBOLPQLWURM-UTKZUKDTSA-N 427.250 4.866 0 1 IJAF CCOC(=O)C[C@@]1(c2ccc(Cl)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587699348 KFIIGQRCQHFURV-YUNKPMOVSA-N 440.740 4.973 0 1 IJAF COc1ccccc1[C@]1(CC(=O)C(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587723453 XBSKCQHJXCJIHI-YBTHPKLGSA-N 442.275 4.599 0 1 IJAF COc1ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1CN1CCCC1 587765326 JIYKHGZUWFALFA-NPMXOYFQSA-N 447.392 4.990 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2cccnc2)(c2ccc3c(c2)CCO3)N1 587774009 KTAIDBYTICPRGL-QKFKETGDSA-N 439.328 4.744 0 1 IJAF Cc1nc2ccccc2c(C(=O)O)c1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587779525 SZYYZHZMYNXNOM-KPWVOAKYSA-N 443.316 4.941 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(S(=O)(=O)O)cc1Cl 587866187 GACVPJXCKYODEP-UHFFFAOYSA-N 446.834 4.857 0 1 IJAF COc1cc(OC)c([C@]2(CCCCCC(=O)O)NCCc3ccc(F)c(C)c32)cc1OC 962377357 RERJPXXDINOZSP-VWLOTQADSA-N 445.531 4.584 0 1 IJAF O=C(O)[C@H](C[C@]1(c2ccc(Cl)cc2)c2c(F)cccc2C[C@H]2CCCN21)n1ccnc1 963108662 PJNKYWHIINYDQE-IZIIKQMZSA-N 439.918 4.656 0 1 IJAF COc1ccc(Cl)c2c1CCN[C@]2(CCCC(=O)O)c1cccc(Br)c1 963259130 RMULMRUNVRQVEI-HXUWFJFHSA-N 438.749 4.755 0 1 IJAF Cc1ccn2nc(C)c(C(=O)NCc3ccc(-c4ccc(OC(F)(F)F)cc4)nc3)c2c1 1772606404 CMFYHMDKFRFGEZ-UHFFFAOYSA-N 440.425 4.842 0 1 IJAF COc1ccc(/C=C/C(=O)Nc2ccc(CC3=CC(=O)O/C3=C/Br)cc2)cc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c1c(C(=O)Nc2ccc(F)cc2)oc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc12 18032388 XBFIAXVQEBQLNV-GASCZTMLSA-N 444.528 4.799 0 3 IJAF CCOc1ccc(F)c(CCNC(=S)Nc2ccc(Br)cn2)c1Cl 13759860 DTHZUSMREBJMBT-UHFFFAOYSA-N 432.746 4.564 0 1 IJAF NC[C@H](C(=O)Nc1cc(Br)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1 40914349 FUHANCRIAJEKGA-HNNXBMFYSA-N 441.354 4.735 0 1 IJAF O=C1N[C@@]2(C[C@@H]2c2ccc3cccc(OCc4ccccc4)c3n2)C(=O)N1Cc1ccccc1 73223961 DRXHITHUSFVOHU-SKCUWOTOSA-N 449.510 4.792 0 1 IJAF COc1ccccc1CCNc1ncc(C(=O)N2CCC(C)CC2)c(-c2ccccc2)n1 82133531 QKJFONPIFNIJJQ-UHFFFAOYSA-N 430.552 4.679 0 1 IJAF Cc1cc2oc(=O)cc(-c3cccnc3)c2c(C)c1-c1ccc(CN2CCOCC2)cc1 96940132 HDJFSGAJOLMWTO-UHFFFAOYSA-N 426.516 4.971 0 1 IJAF CCc1cc(Nc2nccc3nc(-c4c(Cl)cc(C(N)=O)cc4Cl)sc23)ncn1 114602231 YCYAKCXIKCDMKF-UHFFFAOYSA-N 445.335 4.860 0 1 IJAF CCCNC(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 114984921 YOSPPQVUAPCHCV-QHCPKHFHSA-N 442.003 4.737 0 1 IJAF CC(=O)C[C@@H]1CC(=O)CCC/C(C)=C/[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@@]23C1=O 139762173 FHPZVDQGQMHWTQ-GCHLCXQHSA-N 441.612 4.600 0 1 IJAF CC(C)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(-c2ccc(C(N)=O)cc2)cc1 145131770 AZKAPTCTZIMOLJ-UHFFFAOYSA-N 442.968 4.957 0 1 IJAF CCC[C@H](C)COc1ccc([C@H](CNCc2cc[nH]n2)NC(=O)[C@@H](C)c2ccccc2)cc1 145247819 WQKPZLQEUSGKPD-WOVHNISZSA-N 448.611 4.976 0 1 IJAF CC(C)(NS(=O)(=O)c1ccc(Nc2cccnc2Cl)cc1C(F)(F)F)C1CC1 145297373 VUEUMNRJNYBPOT-UHFFFAOYSA-N 433.883 4.964 0 1 IJAF CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)N[C@H]1C[C@@H]2CC[C@H](C1)N2C 169739590 AFQWTODAHLZPFL-FQEJUUTASA-N 434.367 4.760 0 1 IJAF C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1N(C(=O)c1ccc(-c2cnco2)cc1)C1CC1 207697115 GXKAVAZMBVENOX-OXQOHEQNSA-N 425.529 4.592 0 1 IJAF CN1CCC(c2cc3c(-c4cccc(NCc5ccc6c(c5)CNC6)n4)ccnc3[nH]2)CC1 226045501 NJHSGSHGPDTPRW-UHFFFAOYSA-N 438.579 4.649 0 1 IJAF CC(=O)N(CCCN1CCN(Cc2ccc(F)cc2)C[C@@H]1C)c1ccc(C)c(Cl)c1 299855786 GEXMXJGDZSRNBT-IBGZPJMESA-N 431.983 4.737 0 1 IJAF COc1ccc2c(C)c(CCc3nc4c(C)c(Br)cnc4[nH]3)c(=O)oc2c1C 586918748 RUVINPQRUFCQOF-UHFFFAOYSA-N 442.313 4.546 0 1 IJAF O=S(=O)(CCc1nc2cccc(OCc3ccccc3)c2[nH]1)c1ccc2c(c1)CCC2 586922301 LETMTUCZRQYGTM-UHFFFAOYSA-N 432.545 4.647 0 1 IJAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3cccc(Cl)c3[nH]2)CC1 586954201 CIWBNDCYCONYNC-UHFFFAOYSA-N 425.941 4.938 0 1 IJAF CC(=O)N[C@H](Cc1nc2cc(F)cc(C(F)(F)F)c2[nH]1)c1ccc(Br)cc1 586986683 ZMNHTBLFBYECQS-CQSZACIVSA-N 444.226 4.903 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@H]2c3c(nc4ccc(O)c5c4c3-c3ccccc3C5=O)C[C@@H]21 586987801 GMWFHWAWSCXVHQ-QAPCUYQASA-N 428.488 4.801 0 1 IJAF CN(C)CCOc1ccc2nc(-c3sc4cc(Br)ccc4c3N)[nH]c2c1 587033668 ZSDIMIUPSPYQPB-UHFFFAOYSA-N 431.359 4.730 0 1 IJAF COC(=O)c1ccc(Oc2ccc3nc([C@H](N)Cc4ccc(O)c(Cl)c4)[nH]c3c2)cc1 587052006 JAGPEEGEBDOLAL-GOSISDBHSA-N 437.883 4.743 0 1 IJAF COC(=O)c1ccc2nc(-c3ccc(=O)n(Cc4ccc(Cl)cc4Cl)c3)[nH]c2c1 587059534 WHJOEJDKYFLJAC-UHFFFAOYSA-N 428.275 4.533 0 1 IJAF O=C1c2ccc(O)cc2O[C@@](Cc2ccccn2)(c2cccnc2)[C@H]1c1ccc(F)cc1 587340451 SVJISXJAAYCBNF-AHWVRZQESA-N 426.447 4.818 0 1 IJAF CCOC(=O)c1sc(N)c([C@@]2(c3ccccc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1C 587451662 LHJSTPYOZOIBSP-NSYGIPOTSA-N 449.528 4.515 0 1 IJAF Cc1cc(C(F)F)nn1[C@@H](C)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656077 VUKBKZPZWDXPKT-LBPRGKRZSA-N 444.388 4.686 0 1 IJAF CCN(CC)c1ccc(-c2nn(-c3ccc(OC)c(F)c3)c(=O)c3ccccc23)c(O)c1 587667409 MMDVPILXPOEIHC-UHFFFAOYSA-N 433.483 4.752 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C2=COCC2)(C(F)(F)Br)N1 587702639 DSNQCZULOWRAFT-CLAHSXSESA-N 441.085 4.610 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(C(=O)O)cc2)(C(F)(F)F)N1 587709437 MRAMJSSAFKTNKT-XYZCENFISA-N 432.211 4.627 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2ccccc2O)(c2ccco2)N1 587828391 NBAWJYIMNSIDET-XMHCIUCPSA-N 444.300 4.938 0 1 IJAF CC[C@@H](C(=O)n1nc(-c2ccc(C(F)(F)F)nc2)cc1OC)n1nc(C)c(Cl)c1C 587867764 FACQRMPRTVRVDX-AWEZNQCLSA-N 441.841 4.731 0 1 IJAF COc1c(C(C)C)cc2c(c1O)[C@@]1(c3nc4c(N)ncnc4[nH]3)CCCC(C)(C)[C@@H]1CC2 587931325 HGHCNTAVHAJHRO-IVCQMTBJSA-N 435.572 4.831 0 1 IJAF Oc1cc(-c2cccc(Br)c2)c(O)n1NCc1ccccc1Br 587937273 PBFZQKKEPVZSMR-UHFFFAOYSA-N 438.119 4.835 0 1 IJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(c1ccc(C)c(C)c1)c1ccccc1C(=O)O 963614164 WNVMBAIEADRVDG-DNOBIOAJSA-N 431.532 4.845 0 1 IJAF COc1cc(C(=O)Nc2c(C(=O)c3ccc(F)cc3)[nH]c3ccccc23)cc(OC)c1OC 1857565490 RESQFYJORYEMRK-UHFFFAOYSA-N 448.450 4.816 0 1 IJAF C[C@H](NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccsc1)c1ccc(F)cc1 4045049 RWMIKVKKGGELHD-GNOCETLISA-N 437.540 4.922 0 1 IJAF CN1C(=O)c2ccccc2[C@H](C(=O)NCc2ccc(F)cc2)[C@H]1c1c[nH]c2ccccc12 9559658 YTRFBNZSAKFIFB-BJKOFHAPSA-N 427.479 4.534 0 1 IJAF O=C(NCCS[C@H]1c2ccccc2COc2ccc(C(=O)O)cc21)Nc1ccccc1 13727027 BBBOCMYSWLTTKT-QFIPXVFZSA-N 434.517 4.922 0 1 IJAF CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCCC3)c2)CC1 13779640 BPZZLFFRDZMYDZ-UHFFFAOYSA-N 435.612 4.812 0 1 IJAF COc1c(CC=C(C)C)c(O)cc2c1[C@@H]1Oc3c(ccc(O)c3CC=C(C)C)[C@@]1(O)CO2 14780997 CWICYIUDNVORTC-UIOOFZCWSA-N 438.520 4.838 0 1 IJAF biogenic O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Cl)c3)N2C(=O)CN1C1CCCCC1 15955647 NZYTYXGXMUGHIC-RDGATRHJSA-N 447.966 4.839 0 1 IJAF biogenic O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1cc(Cl)cnc1NCC1CC1 28522724 YMEAFQIEZPMXHB-UHFFFAOYSA-N 433.383 4.605 0 1 IJAF COC(=O)/C(C(=O)Nc1nccs1)=C1/SC=C(c2ccccc2)N1c1ccccc1 40918890 VEDDFXAHKSBKRI-CZIZESTLSA-N 435.530 4.718 0 1 IJAF CCCCCOCCCCCCC/C=C1\C[C@@](CO)(COC(=O)C(C)(C)C)OC1=O 45358929 BLWSKYNXCIWAJB-FTAOIEMSSA-N 426.594 4.728 0 1 IJAF COc1cccc(CNc2nc(N(C)Cc3ccccc3)nc3cc(OC)c(OC)cc23)c1 82136630 DFURUNQYEGKWKK-UHFFFAOYSA-N 444.535 4.904 0 1 IJAF O=C(O)C1=CNC=C(C(=O)OC/C=C/c2ccccc2)[C@@H]1c1ccc(Cl)c(Cl)c1 84654939 HMRRVXVOLFRPCV-WWPOYFSUSA-N 430.287 4.789 0 1 IJAF O=C(O)CN1C(=O)[C@@H](n2nc(-c3ccccc3)cc2-c2ccc(Cl)cc2)c2ccccc21 95556683 XHIMUKTVQOFRDQ-DEOSSOPVSA-N 443.890 4.891 0 1 IJAF CCOc1cccc(NC(=O)c2ccc(OC)c(C(=O)Nc3cccc(OCC)c3)c2)c1 95574383 VNIDSLPRPNXKCO-UHFFFAOYSA-N 434.492 4.997 0 1 IJAF OC[C@H]1[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@H]2CN(CCC(F)(F)F)CCCCN21 95873887 UJWYROFULXWHSG-XPWALMASSA-N 436.493 4.670 0 1 IJAF CCO/C(O)=C1\C(C)=Nc2ncnn2[C@H]1c1cn(-c2ccccc2)nc1-c1cccs1 103539460 YWPBMPHNJSRROU-ASBZNUFUSA-N 432.509 4.694 0 1 IJAF C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@H]1C[C@H]3O 118925074 NTIXPPFPXLYJCT-LBXZMVETSA-N 436.677 4.525 0 1 IJAF endogenous,in-man Cc1noc(C)c1C(=O)N1CC=C(c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1 166581954 XZDWISPPWUOXKB-UHFFFAOYSA-N 442.519 4.769 0 1 IJAF O=C(O)C1(COc2ccc(-c3ccc(-c4ncc(C(F)(F)F)[nH]4)cn3)cn2)CCCC1 204760892 ACSPNQBSNYOXHZ-UHFFFAOYSA-N 432.402 4.576 0 1 IJAF CC1(C(=O)O)C[C@@](C)(C(=O)OCc2ccccc2)C[C@](C)(C(=O)OCc2ccccc2)C1 216618909 LANVUUUPFSDZDU-CLJLJLNGSA-N 438.520 4.761 0 1 IJAF Cc1cc2c(s1)Cc1c(C(=O)NN3CCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2 299832170 SHVZMUKMLCLTDE-UHFFFAOYSA-N 433.364 4.861 0 1 IJAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4ccc5ncccc5c4[nH]3)CC2)cc1 586955797 VTCUUWISFIUOEX-UHFFFAOYSA-N 434.565 4.803 0 1 IJAF O=C(Cc1ccsc1)N1[C@H](c2nc3cc4c(cc3[nH]2)OCCCO4)C[C@@H]2CCCC[C@H]21 587025896 IXFSYVBAKCLRGO-DBVUQKKJSA-N 437.565 4.861 0 1 IJAF O=C(Cc1ccsc1)N1[C@H](c2nc3cncc(Br)c3[nH]2)C[C@@H]2CCCC[C@H]21 587027106 PCQHIWHRVPRJDD-XKQJLSEDSA-N 445.386 4.857 0 1 IJAF O=C1c2ccc(O)cc2OC2(CCN(C(=O)c3ccccc3)CC2)[C@H]1c1ccc(F)cc1 587342998 IXRYMFLWXMVPJG-QHCPKHFHSA-N 431.463 4.565 0 1 IJAF C[C@]1(c2ccc(OCCC(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345504 FOXZCBSNKCDTOO-UKILVPOCSA-N 436.435 4.659 0 1 IJAF CCCc1c(O)ccc2c1O[C@](Cn1ccnc1)(c1ccccc1Br)CC2=O 587455671 FAZOHMUBFBUOAO-JOCHJYFZSA-N 441.325 4.865 0 1 IJAF COc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1I 587509155 XYVWUZYOMOODAM-IBGZPJMESA-N 434.273 4.885 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(N2CCOCC2)cc1Cl 587542269 IEOCMSRBCPCWOA-XUZZJYLKSA-N 437.879 4.585 0 1 IJAF Cc1ccc(-n2nc(C)c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c2O)cc1 587753539 BCVHUDMFZIJUQA-FKIZINRSSA-N 430.321 4.720 0 1 IJAF CS(=O)(=O)Nc1ccc(-c2csc(COc3ccc(OC(F)(F)F)cc3)n2)cc1 587923765 MIVFZTMZNAUZPU-UHFFFAOYSA-N 444.456 4.659 0 1 IJAF C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@@]12CC[C@@H](C)CO2 618004616 PZNPHSFXILSZTM-SRMBCLIKSA-N 432.645 4.765 0 1 IJAF COCCCN1CCc2ccc(OC)cc2[C@]1(C[C@@H](C)CC(=O)O)c1ccc(F)c(C)c1 961316878 CYRHMQWENALZAL-QYBDOPJKSA-N 443.559 4.782 0 1 IJAF CCOC(=O)c1c(C)ccnc1-c1ccc([C@H]2N[C@@H](C)Cc3c(OC)ccc(OC)c32)cc1 963604689 DYNBXWZOQAAPRD-MRDQGFSESA-N 446.547 4.875 0 1 IJAF CNC(=O)c1c[nH]c2ccc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc12 1772570925 PQVUDEGEQFDCRY-UHFFFAOYSA-N 435.478 4.950 0 1 IJAF Cc1cncc(C(=O)Nc2cccc([C@@H](C)N3CCC(C(=O)NC4CCCCC4)CC3)c2)c1 1772617589 CAUUQRYFNVYXEI-HXUWFJFHSA-N 448.611 4.864 0 1 IJAF CC(C)OC(=O)[C@@]1(c2ccccc2)C[C@@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1 1772648584 FGUAQYXGDVSXPL-PXDATVDWSA-N 427.972 4.533 0 1 IJAF C[C@H]1CN(C(=O)c2cc3ccccc3o2)CCN1C(=S)Nc1ccc(C(F)(F)F)cc1 1857620697 LDJPNFIUFKAEMX-AWEZNQCLSA-N 447.482 4.995 0 1 IJAF COC(=O)CCC(=O)OC[C@@H]1CC[C@]2(C)C(C)=CCC[C@@H]2[C@]1(C)CC[C@@H](C)C(=O)OC 2356582677 TUKMOWNZCNYDFA-KKDUXWRVSA-N 436.589 4.851 0 1 IJAF CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C 2356616553 XPENJPIHMUNSFA-ZVPODGRISA-N 436.677 4.525 0 1 IJAF CCOc1ccccc1-c1onc(-c2ccc(OC)cc2)c1C(=O)N[C@@H](CO)[C@H](C)CC 774027 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CCc1ccc(NC(=O)Cc2cs/c(=N/c3ccc(OC(F)(F)F)cc3)n2C)cc1 29124896 BGDMXJMSWOQMMM-LHLOQNFPSA-N 435.471 4.961 0 1 IJAF C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)Cc3sc(NC(=O)NCc4ccccc4)nc3[C@H](C)[C@@H]21 33874021 HAYLXMJXGUPQAZ-HIQUOCKFSA-N 439.581 4.718 0 1 IJAF COc1ccccc1CN1CC[C@H](CNC(=O)c2cc(-c3ccc(N(C)C)cc3)cs2)C1 45302842 CJUPYOALKBTFMD-LJQANCHMSA-N 449.620 4.742 0 1 IJAF CC(C)Cc1cc2oc(N3CCC(C(=O)N[C@H]4CCC[C@H](CO)C4)CC3)nc2cc1Cl 96271068 ZSSGONNIARKVCN-LPHOPBHVSA-N 448.007 4.563 0 1 IJAF CCCC[C@H](NC(=O)O[C@@H]1C(C)(C)[C@@H]2CC[C@]1(C)C2)C(=O)C(=O)N[C@H](C)c1ccccc1 101026397 JKRUSRGXYHQECR-YHHYKCKZSA-N 442.600 4.933 0 1 IJAF COc1cc([C@@H]2C3=C(O)CCCC3=Nc3nn(-c4ccccc4)c(O)c32)ccc1OC(C)=O 101596380 WUQSDNURANWAJJ-OAQYLSRUSA-N 445.475 4.726 0 1 IJAF COc1ccc([C@@H](N)CCCCCC[C@H]2NCCc3cc(OC)c(OC)cc32)cc1OC 169325299 ARUFORVWMJBKLU-FCHUYYIVSA-N 442.600 4.948 0 1 IJAF CCc1c(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)cc2)oc2c(F)cccc12 169703197 QXSIEYYKCAVRMN-UHFFFAOYSA-N 449.482 4.875 0 1 IJAF O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncc(Cl)cn1 206206394 CKWBXLJNIGFGHF-UHFFFAOYSA-N 449.816 4.730 0 1 IJAF C[C@H]1[C@@]2(O)[C@@H](C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 253634446 SYYHBUHOUUETMI-XBPZZTKHSA-N 430.629 4.829 0 1 IJAF CC(C)C[C@H](C(=O)O)[C@H](C)[C@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O 254088469 MPKPCOHOSLKQSB-AGRHKRQWSA-N 441.355 4.865 0 1 IJAF Fc1ccc(-n2cc(-c3cnc4ccc(N[C@H]5CC[C@H](N6CCCC6)CC5)nn34)cn2)cc1 299845777 ZTJQMIAJXJTMNB-MEMLXQNLSA-N 445.546 4.540 0 1 IJAF CC(C)(C)OC(=O)NC1(c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)CCC(O)CC1 587236677 DIAYUBPIRVDUNQ-UHFFFAOYSA-N 449.857 4.770 0 1 IJAF CCOC(=O)[C@]1(c2ccc(C)c(C)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587350672 SCWXCOHBIDFOEJ-ZEQKJWHPSA-N 434.463 4.966 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OCCN3CCCCC3)c(OC)c1)CC2=O 587474747 JICVBCIGWNHIAR-DEOSSOPVSA-N 439.552 4.925 0 1 IJAF Cc1c([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)nnn1-c1cccc(Cl)c1 587547528 LZKWFWFQFNBRPG-RDPSFJRHSA-N 447.878 4.812 0 1 IJAF COc1ccc(-n2ncc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2C)cc1 587582975 SETUEYLNHZFQTA-WIOPSUGQSA-N 428.444 4.598 0 1 IJAF CC[C@@H](C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O)n1nc(C)c(Cl)c1C 587656175 CNDYSNYQIYNBQK-IBGZPJMESA-N 438.890 4.961 0 1 IJAF COc1c(Br)cccc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587680930 VOLGORARDMVYTN-FVMDXXJSSA-N 429.127 4.983 0 1 IJAF COCCn1cc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587756869 MOMOJOBACOUYOH-FPTDNZKUSA-N 431.349 4.987 0 1 IJAF COc1ccccc1[C@@H]1CC(=O)C[C@]2(C1)c1cccc(F)c1CCN2[C@H]1CCSC1 962716799 WFUMHFGSCQJWAC-FUMQJTLXSA-N 425.569 4.930 0 1 IJAF Cc1ccc(CNC(=O)c2cccc([C@@H](C)Oc3ccnc(Nc4cnn(C)c4)c3)c2)cc1 1857632217 VOUVHMKMTMUHHN-LJQANCHMSA-N 441.535 4.937 0 1 IJAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]([C@@](C)(O)C=CC(=O)O)[C@@]4(C)CC[C@@H]32)C1 2356789763 DRPIRORMVVRLHN-YVJFYBQISA-N 430.585 4.889 0 1 IJAF CCCCN1CC(=O)N2C[C@H](c3ccc(CC)cc3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2161470 RHLKLMLPBKENFV-JIPXPUAJSA-N 429.564 4.562 0 1 IJAF biogenic COc1cccc(Nc2ncc3nc(-c4cccs4)c(=O)n(Cc4cccs4)c3n2)c1 4239013 PJOVOTBXXZDMEG-UHFFFAOYSA-N 447.545 4.777 0 1 IJAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@H](C)c2ccc(F)cc2)c(OC)c1 4295798 WTHQVDOFQSJSSZ-KITIHOALSA-N 448.494 4.812 0 1 IJAF O=C(Cc1ccccn1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 11524300 NJFADSZAQCPSHT-UHFFFAOYSA-N 429.951 4.896 0 1 IJAF O=S(=O)(NCCCC[C@H](CCCO)CCCc1cccnc1)c1ccc(Cl)cc1 13730430 MWWHHLHEKJWLNU-IBGZPJMESA-N 439.021 4.595 0 1 IJAF COc1cc2c(cc1OC)[C@@H](CCN1CCN(c3ccc(Cl)cc3)CC1)OCCC2 27737890 BCMXRZMJMZCNQQ-JOCHJYFZSA-N 430.976 4.573 0 1 IJAF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)[C@H](O)CCC(C)(C)O)C[C@@H](O)C[C@@H]1O 33820683 MIKXPDZBDRLVDI-WREGPAIFSA-N 432.645 4.676 0 1 IJAF O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3C[C@H]4C[C@@H]3CO4)ccc2c1 36351901 DCTXDZRQZOKNLS-WOJBJXKFSA-N 441.453 4.802 0 1 IJAF COc1cc(CC(=O)NCc2ccc(C(C)(C)C)cc2)cc(Br)c1OC(C)=O 64447054 IOZDPVNLAUGBPC-UHFFFAOYSA-N 448.357 4.539 0 1 IJAF COc1ncccc1[C@H]1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(-c2ccoc2)cn1 96177268 HIJQYWQBFFPIBP-FQEVSTJZSA-N 429.480 4.516 0 1 IJAF Cc1cc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc2c3c(n(C)c12)C[C@H]1CC[C@@H]3N1 116588552 LDIPOPQRBYIHGD-KDOFPFPSSA-N 434.483 4.688 0 1 IJAF Cn1c(=O)ccc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4c3cccc4C(F)(F)F)cccc21 145714356 QGXNWZGKMSJUQZ-QGZVFWFLSA-N 445.441 4.981 0 1 IJAF C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@@]1(C)Cc3sc(NC(=O)NCc4ccccc4)nc3[C@@H](C)[C@@H]21 169361546 HAYLXMJXGUPQAZ-ZGOCWRSVSA-N 439.581 4.718 0 1 IJAF COCCCNC(=O)c1cnc(N[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)nc1-c1ccccc1F 299879590 KXXWHQXYWNBNOC-DCTVWTRXSA-N 440.563 4.532 0 1 IJAF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(F)cc(Br)c2[nH]1 587112462 KCOZLHBEOBIABF-QGZVFWFLSA-N 444.226 4.883 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](C)(CC(=O)Nc1ccccc1Br)CC2=O 587458101 PUQLDVCPBQUMQO-OAQYLSRUSA-N 432.314 4.860 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]c2nccc(Br)c12 587549845 YMLPBTUMHOVFMD-FXAWDEMLSA-N 437.249 4.734 0 1 IJAF C[C@]1(c2cccc(NC(=O)C(F)(F)F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587550661 VVGJBUFFNGWLFT-XMSQKQJNSA-N 443.377 4.770 0 1 IJAF CCN(C)C(=O)Oc1cccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587740349 JMXJNYPMOPPKBL-ASSNKEHSSA-N 435.337 4.836 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3nn(-c4ccccc4)cc32)N1 587758415 IVMMQHNPJDPOPN-PEBXRYMYSA-N 426.333 4.888 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCN(C(=O)c3ccccc3)CC2)N1 587766156 FUBPYCAZPDVFJH-OYHNWAKOSA-N 431.349 4.644 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2ccccn2)(c2ccco2)N1 587773240 PVZUEBULKFDMCI-YEJXKQKISA-N 429.289 4.627 0 1 IJAF O=C(Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1)C1CCCCC1 1772616379 UOQFPZNVAOEIKV-UHFFFAOYSA-N 425.617 4.866 0 1 IJAF COc1cc2oc(-c3ccc(NC(=O)c4ccccc4)cc3)cc(=O)c2c(OC)c1OC 1857576203 CHIWDPBUEGNEOE-UHFFFAOYSA-N 431.444 4.738 0 1 IJAF CC(C)NC(=O)c1cccc([C@](O)(c2ccccc2)c2nc3ccc(Cl)cc3n2C)c1 1857616950 QGQBIDRZOJTIHK-RUZDIDTESA-N 433.939 4.649 0 1 IJAF CCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3ccc(=O)oc3c2)c1 13781330 MTHAAFJWKDKWDN-UHFFFAOYSA-N 438.524 4.582 0 1 IJAF CCCCNc1nccc(-c2c(-c3ccc(F)cc3)nn3c(N4CCOCC4)cccc23)n1 33817421 GOPRMCBDOSYWOP-UHFFFAOYSA-N 446.530 4.646 0 1 IJAF C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)NCc4ccccc4)nc3[C@H](C)[C@@H]21 33874025 HAYLXMJXGUPQAZ-HAIUPQTKSA-N 439.581 4.718 0 1 IJAF O=C(Nc1cccc(F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)c2ccccc12 40975766 MQOLDYZYFOPBCY-UHFFFAOYSA-N 429.411 4.980 0 1 IJAF CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)CO[C@H](c1cccc(C(=O)O)c1)C1CC1 66099015 QUNYTVFURZZBAR-FTJBHMTQSA-N 447.575 4.978 0 1 IJAF COc1ccc([C@@H](NC(=O)COc2ccc(Cl)cc2Cl)P(=O)(OC)OC)cc1 73222968 IEDHWDUCAZCLRV-SFHVURJKSA-N 448.239 4.682 0 1 IJAF CCOc1ccc(-c2csc(N3CCC[C@@H]3C(=O)NCCc3ccccc3F)n2)cc1 82195953 BQBDIDRVNJTERZ-JOCHJYFZSA-N 439.556 4.676 0 1 IJAF COc1ccc2cc([C@H](C)C(=O)N3CCC[C@@H]3C(=O)OCCCc3cccnc3)ccc2c1 98082551 SIFGGZSMLIDCCD-UQBPGWFLSA-N 446.547 4.514 0 1 IJAF CC(C)C[C@@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@]1(C)C[C@H]2[C@H](O)C[C@@H]3[C@@H]([C@H]2C1)C3(C)C 100776817 UYWXWYBEHLAUEW-KVWSDFBISA-N 444.568 4.627 0 1 IJAF endogenous,in-man COc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)OC[C@H]2CCCO2)cc1O 103895255 FDPGNJHVIZQNFI-OPAMFIHVSA-N 441.524 4.567 0 1 IJAF CCc1c(CC(=O)O)c(C)nn1Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1 168907680 RHGCMIOOGCINQD-UHFFFAOYSA-N 445.441 4.700 0 1 IJAF CSc1ccccc1[C@@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169694948 IXABOACWKQLJSD-LEWJYISDSA-N 448.544 4.952 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4C[C@H](O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 255260308 PZNPHSFXILSZTM-FQIJVJKSSA-N 432.645 4.765 0 1 IJAF CCOC(=O)c1cc2cc(N3CCN(C(=O)Nc4ccc(Cl)cc4)CC3)ccc2o1 299818511 AKAXPDXZJCXTKY-UHFFFAOYSA-N 427.888 4.617 0 1 IJAF CC(C)(C)C(=O)N1CSC[C@H]1c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 587040695 AEKODISJSWCLQL-NSHDSACASA-N 436.297 4.964 0 1 IJAF Clc1cccc(COc2ccc(/C=C\c3nc4ccc(-n5cnnn5)cc4[nH]3)cc2)c1 587071800 RNMGXJZOMVFSIA-WDZFZDKYSA-N 428.883 4.941 0 1 IJAF COC(=O)c1ccc2nc(/C=C/c3c(C)nn(Cc4ccc(Cl)cc4)c3Cl)[nH]c2n1 587086415 JGMSMQPEKKOIJY-JXMROGBWSA-N 442.306 4.775 0 1 IJAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4cc5c(cc4[nH]3)OCCO5)nc2n1 587114792 HWUGZRNTHGMMIL-UHFFFAOYSA-N 449.458 4.800 0 1 IJAF N[C@]1(c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)C[C@H]1c1ccccc1F 587157044 RDDPORYSDWPFDZ-MGPLVRAMSA-N 430.199 4.705 0 1 IJAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3ccnc(Cl)c3[nH]2)c1C 587166066 RRKFUTHPIHCCRH-UHFFFAOYSA-N 426.879 4.947 0 1 IJAF CC[C@@H](c1nc2cc(Cl)cc(Cl)c2[nH]1)n1cc(I)c(C)n1 587186120 RSBKSFRLFFLJBR-LBPRGKRZSA-N 435.096 4.979 0 1 IJAF CC(C)C(=O)Nc1cc2ccccc2cc1-c1nc2ccc(N3CCN(C)CC3)cc2[nH]1 587247205 KMIDAADDOOCABG-UHFFFAOYSA-N 427.552 4.729 0 1 IJAF C[C@@]1(c2cccc(N3CCOC3=O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587344309 NELZGFZEORSKNG-DHLKQENFSA-N 433.435 4.762 0 1 IJAF CCO[C@@H]1C[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)[C@H]1Oc1ccccc1 587350288 DNTAGYRCIIOWQP-MFYWSIJSSA-N 434.463 4.885 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](/C=C\N(C)C)([C@@H](C)Oc1cccc(C(F)(F)F)c1)O2 587381165 GWYCNTHXPGJPGZ-YPFOEEIWSA-N 434.458 4.843 0 1 IJAF COc1cc2c3c(c1)O[C@@](c1ccccc1SC)([C@@H]1CCCC[C@H]1C(=O)O)[C@@H](C2)C3=O 587451560 JMTHRNYJTANUQE-WTVMNDFJSA-N 438.545 4.951 0 1 IJAF CCCc1c(O)ccc2c1O[C@](c1cccc(OC)c1)([C@@H](CC)C(=O)OCC)CC2=O 587482995 SUODEBVYCDSGFT-NBGIEHNGSA-N 426.509 4.803 0 1 IJAF COc1cc(C)ccc1OCc1nc2c(Br)ccc(Br)c2[nH]1 587563633 GTJHSVFYRKAUFF-UHFFFAOYSA-N 426.108 4.984 0 1 IJAF Cn1cc([C@]2(c3ccccc3F)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C=O 587567669 IPYFWQZDPMZDIO-JYFHCDHNSA-N 443.430 4.588 0 1 IJAF CC(C)(C)OC(=O)Nc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccn1 587582258 ZEHMNVCJZRGZIG-KNQAVFIVSA-N 434.448 4.837 0 1 IJAF C[C@@]1(c2ccc(N3CCCCC3)c(N)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587595082 ONTVAAFPOHFGBX-BVAGGSTKSA-N 430.504 4.842 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1sc(N2CCCC2)nc1Cl 587615492 XEUYBAYBHOVSJD-QAPCUYQASA-N 428.897 4.805 0 1 IJAF Cc1c(C(=O)O)sc2ncc([C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc12 587617874 LOYQSFSCWOHIPG-HOYKHHGWSA-N 447.468 4.886 0 1 IJAF CCOC(=O)C[C@]1(c2cccc(Cl)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587697554 HBGMYDFUICMDEV-FKIZINRSSA-N 440.740 4.973 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1cc(N)ccc12 587748104 UOLIXJWMEUFUTC-SPSFWMDKSA-N 437.312 4.541 0 1 IJAF COCCn1cc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587756871 MOMOJOBACOUYOH-PEBXRYMYSA-N 431.349 4.987 0 1 IJAF CC(=O)Oc1cccc2ccc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)nc12 587777296 GPMMEALFSJODSS-WIUDPPPLSA-N 429.289 4.685 0 1 IJAF COc1cc(N(CC2CC2)c2ccc3c4c(cccc24)CC3)cnc1C(=O)[C@@H]1C[C@@H]1C(=O)O 914431313 FQHWQFIPEVBFKT-RTWAWAEBSA-N 442.515 4.794 0 1 IJAF CN(C)C(=O)c1ccc2c(c1)[C@](C)(c1cc(-c3ccc(Cl)cc3Cl)no1)NCC2 962935109 XZZWEOLIMVLCGX-JOCHJYFZSA-N 430.335 4.759 0 1 IJAF Nc1c(C(=O)O)cnn1-c1ccc(C[C@H](C(=O)c2ccc(F)cc2)c2ccc(F)cc2)cc1 1772585203 JDOSFZSTGQSSSY-NRFANRHFSA-N 447.441 4.640 0 1 IJAF COc1cc(C(=O)NCc2cc(-c3cn4c(n3)CCC4)ccc2OC2CCC2)ccc1C 1857771032 ASFCKFRAVIIYOS-UHFFFAOYSA-N 431.536 4.675 0 1 IJAF Cc1nc2ccc(C(=O)N(C)Cc3ccccc3)cn2c1N(C)C(=O)CCc1ccccc1 61929280 BAQNBLXFPJILSD-UHFFFAOYSA-N 440.547 4.511 0 3 IJAF O=C(N[C@H]1CCCC[C@@H]1O)c1c(-c2ccc(F)cc2)noc1-c1ccc(Cl)cc1F 773456 GKTHVKCTZJARON-ROUUACIJSA-N 432.854 4.974 0 1 IJAF O=C(O)CCc1cc(C(=O)c2cccc(C(=O)O)c2)ccc1OCCCc1ccccc1 26673498 JEQWLHFLMPUHHX-UHFFFAOYSA-N 432.472 4.645 0 1 IJAF COc1ccc(C(=O)Nc2cc(NC(=O)c3cccc(N(C)C)c3)ccc2C)c(OC)c1 28389265 AOUBLKNEEWQBJS-UHFFFAOYSA-N 433.508 4.583 0 1 IJAF CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)N(C)c2ccccc2)C1 45300940 GBLVWAKPJGOHBU-NTKDMRAZSA-N 442.563 4.533 0 1 IJAF CCCNC(=O)c1cc(Cl)cc(C)c1NC(=O)[C@@H]1CC(c2ccc(Cl)cc2)=NO1 84709908 LCBNIARBTLHOQE-SFHVURJKSA-N 434.323 4.573 0 1 IJAF COc1nc2c(cc1S(=O)(=O)c1ccccc1)CCc1cn(Cc3ccccc3)cc1-2 95577092 WCQVBHLBPFDYJM-UHFFFAOYSA-N 430.529 4.538 0 1 IJAF O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2ccc(F)cc2-c2n[nH]cc2[C@H]1C1CC1 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C[C@@]1(c2c(F)ccc(F)c2C(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587328285 BNHOBINWFQUBQJ-AUSIDOKSSA-N 428.362 4.782 0 1 IJAF COC(=O)[C@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587329425 MHCHPBNASYZETL-NZQKXSOJSA-N 426.827 4.612 0 1 IJAF COC(=O)C[C@]1(c2c(-c3ccccc3Cl)noc2C)CC(=O)c2cc(C)cc(N)c2O1 587377452 ILUKGHRAKIEFRW-QHCPKHFHSA-N 440.883 4.618 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1cc(C(F)(F)F)cnc1NC(=O)C(C)(C)C)[C@@H](C2)C3=O 587423787 VACHTRLZJIXVGP-UGSOOPFHSA-N 434.414 4.582 0 1 IJAF COc1cc2c3c(c1)O[C@](C)(c1ccc4c(c1)CCN(C(=O)OC(C)(C)C)CC4)[C@@H](C2)C3=O 587445663 XJWFCZZEPIGQNO-KDYSTLNUSA-N 449.547 4.694 0 1 IJAF CCCc1c(O)ccc2c1O[C@](c1ccc(C)cc1)(c1cc(/C=C/C(=O)O)n(C)c1)CC2=O 587469846 HAXMOHKBGFEQBO-QDBZKISHSA-N 445.515 4.998 0 1 IJAF CCCc1c(O)ccc2c1OC1(CC2=O)C[C@@H]2CN(C(=O)OCc3ccccc3)C[C@H]2C1 587486814 LRINRSFELVOOQF-RTBURBONSA-N 435.520 4.727 0 1 IJAF CCOC(=O)C(=O)c1c(-c2ccccc2Cl)[nH]c2c1c(Br)cc1n[nH]cc12 587621345 BJHBRGHADUJQOK-UHFFFAOYSA-N 446.688 4.873 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(-c3cnn(C)c3)cc3ccccn23)N1 587771531 MEVXTUJOCRYIBT-LRTDBIEQSA-N 439.332 4.865 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(Oc3ncccn3)c2)N1 587772190 DVZGUEVTXFMVEK-ASSNKEHSSA-N 428.305 4.968 0 1 IJAF COc1cccc([C@]2(C[C@@H]3CCCO3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587831227 HLZKOEAVPSDSOJ-GHNFSYLKSA-N 434.349 4.944 0 1 IJAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@H](c2ccc(COc3ccc(Cl)cc3)o2)N1 963219044 CMESXWXTOFUYMC-GGAORHGYSA-N 434.879 4.749 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2c1cc(C)n(C[C@H]2COc3ccccc3O2)c1C 963602657 AMAZEJNXLVWWMK-JHPRIADQSA-N 448.563 4.586 0 1 IJAF O=C(/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1)NCCO 1772601748 WIJWHUUSJSFFPQ-ZMPOMQMESA-N 429.560 4.772 0 1 IJAF CC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(SC[C@@H](C)O)nc12 1857601251 ONGHZPOIVHRDID-OAHLLOKOSA-N 434.569 4.623 0 1 IJAF CC(C)c1c2c(c(OC3CCCC3)c3c(=O)cc(CO)oc13)[C@@H]1CCC[C@](C)(O)[C@@H]1O2 2356318147 VUFLHAGYXKNOEC-CSKMKTBNSA-N 428.525 4.510 0 1 IJAF CC(C)CC(=O)C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]21C 2356403309 FSUWWNAITTZUDN-YOHPKEAASA-N 432.645 4.509 0 1 IJAF CC=C[C@@H]1O[C@H]([C@H](O)C=CC=CC[C@H](C)C=C(C)C=C[C@@H]2CC=CC(=O)O2)C[C@H](O)[C@H]1C 2356715391 JERLXLTXWGZZDN-GZKKOJRISA-N 442.596 4.591 0 1 IJAF COc1cc(-c2coc3c(C(=O)NCc4ccc(OC)c(OC)c4)cccc23)ccc1O 61908655 DVVBQHMDSNMHOZ-UHFFFAOYSA-N 433.460 4.761 0 3 IJAF CC(C)(C)c1noc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H](CO)Cc1ccccc1 777216 ZTYOGUHHWJONQS-OAHLLOKOSA-N 430.907 4.765 0 1 IJAF CCCc1c(C(=O)OCC)c2c3c(ccc2n1C)O[C@H]1c2ccc(OC)cc2CCN1C3 13474847 QHLINTGFIHRERO-VWLOTQADSA-N 434.536 4.765 0 1 IJAF CCCCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc(C(C)=O)c1O 13582293 FYEULVIHUZCECC-UHFFFAOYSA-N 438.528 4.746 0 1 IJAF CC(C)(C)c1ccc(-c2nc3ccc(NS(=O)(=O)c4ccccc4)cc3c(=O)o2)cc1 26646043 KSFIJIURZUSTFE-UHFFFAOYSA-N 434.517 4.953 0 1 IJAF COc1cccc2c(C3=C(c4cn(C)c5cc(C(F)(F)F)ccc45)C(=O)NC3=O)coc12 40937169 GBIZRUNOWKGRAI-UHFFFAOYSA-N 440.377 4.519 0 1 IJAF Cc1ccc(CN2C(=O)CN(C(=O)c3cc4ccccc4o3)C[C@H]2Cc2ccccc2)cc1 43009194 AUWNHKXYVROESW-XMMPIXPASA-N 438.527 4.837 0 1 IJAF CN(Cc1cccc(F)c1)C1CCN(c2cc(NC(=O)c3ccc(F)cc3)ccn2)CC1 45202621 KYYVBFKRMJXIHY-UHFFFAOYSA-N 436.506 4.713 0 1 IJAF CC[C@H](NC(=O)c1c([S@@](C)=O)c(-c2cncs2)nc2ccccc12)c1ccccc1 66113361 DBPMHJFMDAHVQT-ZOKDDAQRSA-N 435.574 4.977 0 1 IJAF Cc1ccc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2cccs2)cc1 66258340 FUBPHSRCDWKBAW-IOUIBGKWSA-N 428.557 4.965 0 1 IJAF O=C(NCc1ccccc1C(F)(F)F)c1cnc(NCC2CC2)nc1-c1ccccc1 82132213 XUNUUWNNCSAACC-UHFFFAOYSA-N 426.442 4.914 0 1 IJAF COc1ccc2cc([C@H](O)[C@H](C)N3CCC(O)(Cc4ccccc4)CC3)ccc2c1Cl 84651916 BONBIWJAPUUALK-AVRWGWEMSA-N 439.983 4.993 0 1 IJAF CS(=O)(=O)c1ccc2c(c1)c(Cc1ccc(Cl)cc1)cn2C[C@@H](O)CC(F)(F)F 84705211 LPYNIBMOBYGWDI-INIZCTEOSA-N 445.890 4.602 0 1 IJAF Cc1ncc(OCCc2ccc(F)c(F)c2)n2c(-c3ccc(OC(F)F)cc3)nnc12 103303089 ZOSZOZWECBRIDQ-UHFFFAOYSA-N 432.377 4.601 0 1 IJAF CC(C)(C)OC(=O)NCc1ccc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)cc1 114337120 ISELFPMOKIIBKF-JOCHJYFZSA-N 435.572 4.664 0 1 IJAF CCN1CCc2cc(OCCCN3CCN(c4cccc5sccc45)CC3)ccc2C1=O 115094730 HGQRBZGJYMFYOO-UHFFFAOYSA-N 449.620 4.511 0 1 IJAF CC(C)CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1O[C@H]1CCCCO1 253642525 ZZZUFYFKMIQMJZ-WWPVKYPJSA-N 430.497 4.506 0 1 IJAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@]1(O)[C@H]2C 257547892 SYYHBUHOUUETMI-NWVYFLKXSA-N 430.629 4.829 0 1 IJAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3c(F)cc(Cl)cc3[nH]2)cc1 586943938 JZHHNCVNAUUJDK-UHFFFAOYSA-N 435.933 4.605 0 1 IJAF O=C(O)c1cc(Br)cc2nc(-c3nc(Br)sc3C3CC3)[nH]c12 587013308 TWUBLSBMRZTKLR-UHFFFAOYSA-N 443.120 4.787 0 1 IJAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2ccc3ncccc3c2[nH]1 587107581 CFNPTIMBBVWRRE-KRWDZBQOSA-N 446.454 4.656 0 1 IJAF Cc1cc2[nH]c(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)nc2cc1Br 587118805 QOYVBPDCFGMCDH-UHFFFAOYSA-N 426.196 4.552 0 1 IJAF Cc1ccnc2[nH]c(Cn3nc(C4CC4)c4c(C(F)F)cc(-c5cnn(C)c5C)nc43)nc12 587130835 XUOIEYJEZDMNNQ-UHFFFAOYSA-N 448.481 4.583 0 1 IJAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3cccc(C(=O)O)c3[nH]2)c1C 587165836 LTJYHVOKSRSMGV-UHFFFAOYSA-N 435.455 4.597 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(CCN(Cc3ccccc3)C[C@H]2F)[C@H]1c1ccc(F)cc1 587331358 AZWSZARQHCUHGB-USZFVNFHSA-N 435.470 4.873 0 1 IJAF COc1cc2c3c(c1)O[C@](c1ccc(Br)cc1)(C1CCOCC1)[C@@H](C2)C3=O 587416872 GWMSXUVRGYLBJO-PGRDOPGGSA-N 429.310 4.527 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1cc(Cl)c(O[C@@H](C)C(=O)O)c(OCC)c1)CC2=O 587458851 FTHPIICGYDUJBF-BUXKBTBVSA-N 448.899 4.955 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@@]2(CC1(C)C)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587582168 KLFHDNQRFRZZAW-CLOONOSVSA-N 439.508 4.902 0 1 IJAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(C(=O)O)oc12 587619030 WNQNFRHINSDMAN-AUSIDOKSSA-N 432.384 4.548 0 1 IJAF CCCCN(CCCC)c1ccc(-c2nn(C[C@H](O)CC)c(=O)c3ccccc23)c(O)c1 587661507 RSFCCMPWGJQSIY-HXUWFJFHSA-N 437.584 4.947 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C(=O)c2cccc(Br)c2)N1 587675618 AMQOCLDVZQHORQ-ABKXIKBNSA-N 427.111 4.809 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Cl)cc2)(c2ncccn2)N1 587698110 HUOJHOWSVLIABF-ODXCJYRJSA-N 432.724 4.858 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)Nc2ccccc2)(C(F)(F)F)N1 587704625 JEQPQRXLGLSQEQ-ZMZPIMSZSA-N 445.254 4.909 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)N1 587744508 BMLUOTDZEULQFJ-HBAYXTBCSA-N 445.376 4.921 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CCC(NC(=O)OC(C)(C)C)CC2)N1 587746244 ZFOIYSUXDUQANR-VAEFPZBPSA-N 427.358 4.785 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H]2CCCN2C(=O)OCc2ccccc2)N1 587760871 MNDYAMVNMVPRJA-CFCCAZDESA-N 447.348 4.965 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3cc(C(=O)O)ccn3)cc2)N1 587769498 GKVZNZKJKFPFFY-LAJNKCICSA-N 441.300 4.972 0 1 IJAF CCOc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1COC(C)=O 587802079 PPBNPKAENQPQOF-QKVFXAPYSA-N 436.321 4.674 0 1 IJAF CCOC(=O)[C@@]1(F)CCCC[C@@]12c1ccc3c(c1CCN2C(=O)OC(C)(C)C)NCCC3 961777209 OCDYPYNEOPKQEG-LOSJGSFVSA-N 446.563 4.879 0 1 IJAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@]3(CCc4c3[nH]c3ccc(Cl)cc43)N12 962662721 JCFXLATZUYYDCG-JWQCQUIFSA-N 431.923 4.658 0 1 IJAF CN1C(=O)C[C@@H]2CN[C@H](c3ccccc3NC(=O)OCc3ccccc3)c3cccc1c32 963037849 YJZJUPRGADZNNK-IQGLISFBSA-N 427.504 4.578 0 1 IJAF CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1nc(Br)c(Br)n1C 963226823 HYXACHCRNOAFHY-FZMZJTMJSA-N 427.184 4.691 0 1 IJAF CN1CCc2c(Br)cccc2[C@@H]1c1c[nH]c(C(=O)OCc2ccccc2)c1 963282129 VWINCYBSLZWQNS-NRFANRHFSA-N 425.326 4.712 0 1 IJAF Cc1ccc(C[n+]2cn(Cc3c4c(cc5c3OCC5)OCC4)c3cc(C)c(C)cc32)cc1 1772624112 REIQVWRSQAZHJA-UHFFFAOYSA-N 425.552 4.820 0 1 IJAF O=S1(=O)c2ccc(Oc3cc(F)cc(Cl)c3)c(C(F)(F)F)c2[C@H](O)C1(F)F 1857644520 CJALQIMLCKESQF-ZDUSSCGKSA-N 432.725 4.704 0 1 IJAF COc1cc2c(Nc3ccc(F)c(Cl)c3)c(N)oc2c(I)n1 1857774396 VQPGECQXZIIRQL-UHFFFAOYSA-N 433.608 4.559 0 1 IJAF CCOC(=O)c1cccn1[C@@H]1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2ccc(F)cc21 206033102 JBCBQVJQERGAQC-FQEVSTJZSA-N 446.400 4.959 0 3 IJAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCc1ccccc1N 769069 WENBMKLHVZHYEC-UPVQGACJSA-N 449.938 4.729 0 1 IJAF CC[C@H](C)[C@@H](CO)NC(=O)c1c(-c2ccc(OC)cc2)noc1-c1c(F)cccc1Cl 776890 FUWWYZAUYQZFDT-SCLBCKFNSA-N 446.906 4.947 0 1 IJAF COc1cc([C@H]2OC[C@H]3[C@@H](c4ccc(OCC=C(C)C)c(OC)c4)OC[C@H]23)ccc1O 14657771 AEUNPKMMYWMUQF-NUQURWJTSA-N 426.509 4.830 0 1 IJAF biogenic,in-vitro CCOc1cc([C@H]2C(C(=O)N3CCCCC3)=C(C)N=C3CC(C)(C)CC(=O)[C@@H]32)ccc1O 19825349 QIOHIHWWKBIBLN-BJKOFHAPSA-N 438.568 4.621 0 1 IJAF c1cc(CNCCCNCCCCCCCNCCCNCc2ccsc2)cs1 27648149 JXJKBKPUXGTMFD-UHFFFAOYSA-N 436.735 4.599 0 1 IJAF COc1cc2c(cc1OC)C(C)(C)CO[C@H]2CCN1CCN(c2cccc(Cl)c2)CC1 27895562 GDFWIYRRTADKMZ-QFIPXVFZSA-N 445.003 4.918 0 1 IJAF C[C@@H](CC(=O)OC[C@@]1(CO)C/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)O1)CC(C)(C)C 40872788 CDPGONMMWRHESB-HZGBXSETSA-N 442.474 4.772 0 1 IJAF CCCNC(=O)N(C1CC1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 49017703 NVDVXQGPKLZHJR-LPMWSONSSA-N 427.633 4.578 0 1 IJAF CN1C(=O)c2cccc(CC(=O)Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)c2C1=O 49109447 RXCHUXFWVPCBNN-UHFFFAOYSA-N 446.315 4.524 0 1 IJAF CC[C@@H]1CN([C@H]2C[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C(C)=O)CC[C@@H]43)C[C@@H]2O)CCO1 72136319 BDMLELCPQIYMDP-SEIMFJOUSA-N 431.661 4.685 0 1 IJAF CCOC(=O)c1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1N1CCN(C)CC1 73273833 UQOISOLSLNWSAE-UHFFFAOYSA-N 435.955 4.998 0 1 IJAF O=C(N[C@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1ccc(Sc2ccccc2)cc1 96173844 RUHFKYBMZVVZRM-RPBOFIJWSA-N 429.589 4.668 0 1 IJAF CC[C@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1ccc(F)cc1 96272664 QWAKOUIKNVQHES-IBGZPJMESA-N 446.461 4.501 0 1 IJAF Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)[C@H]1CCC[C@@H](C2)N1 113219714 CEMKUBGZRHQMRM-WMZHIEFXSA-N 425.532 4.648 0 1 IJAF O=C1CCc2ccc(OC/C=C/CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1 113398754 SKGKYEPRBPJYRW-OWOJBTEDSA-N 446.378 4.635 0 1 IJAF Cc1ccccc1[C@H]1CCc2cc(Oc3ncc(C(=O)N4CC[C@@H](O)C4)s3)ccc2O1 145596582 DXXIQRWEBWJTJX-DYESRHJHSA-N 436.533 4.517 0 1 IJAF COc1ncccc1[C@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695079 XYQUSFSJSKTUIS-PMACEKPBSA-N 448.544 4.707 0 1 IJAF COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(-c4ccc5cnn(C)c5c4)cc23)c1 261189254 YLVFCOMEWFCJKA-UHFFFAOYSA-N 437.503 4.948 0 1 IJAF N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2c(Br)cnc(Cl)c2[nH]1 587079839 LAUCFDPARYGOLU-NSHDSACASA-N 425.117 4.751 0 1 IJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(-c3ccc(Cl)nc3F)[nH]c2c1 587178089 PLTOFRJITKUHAD-UHFFFAOYSA-N 437.283 4.872 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(CCN(Cc3ccccc3)C[C@H]2F)[C@@H]1c1ccc(F)cc1 587331356 AZWSZARQHCUHGB-MZKUHISZSA-N 435.470 4.873 0 1 IJAF CCn1cc(-c2nn(-c3ccccc3)cc2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)c(C)n1 587389434 AWRDDPVJIAPYHP-HSZRJFAPSA-N 427.508 4.661 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(Cl)cccc1N1CCOCC1 587543571 KYQLVZPKCSOISB-XUZZJYLKSA-N 437.879 4.585 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ccc(Cl)cc1)C1CCNCC1 587550990 ZZQGTLUJJDSXNL-RCZVLFRGSA-N 435.907 4.902 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@@H]2C[C@]3(C[C@@H]21)Oc1ccccc1C(=O)[C@H]3C(=O)c1ccco1 587588987 SSPGFTACCORKDH-PMOSKHIMSA-N 437.492 4.512 0 1 IJAF O=C(O)CC[C@]1(c2ccc3c(c2)CCC3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587605225 YKTUKWYEGPBOQP-JYFHCDHNSA-N 430.456 4.603 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(O)cc1)c1ccccc1O 587611783 UBXRCQAZJOGDNE-BVAGGSTKSA-N 426.424 4.709 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]c3cc(Br)cnc23)N1 587686057 SGYPNXGJPRHEML-WNWIJWBNSA-N 439.126 4.851 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn3cccc(Br)c3n2)N1 587686628 WWMLXXGVKRISPP-ABKXIKBNSA-N 439.126 4.622 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCC[C@@H]2NC(=O)OC(C)(C)C)N1 587750364 TWORBVRYNSQMID-RAJNIJHNSA-N 427.358 4.785 0 1 IJAF COc1cccc(-n2cc([C@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)cn2)c1 587763315 JFGHPMPEIRFPCZ-ZSEKCTLFSA-N 430.321 4.580 0 1 IJAF CCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2ccc(F)cc21 653745033 QHSJVMXTEFKMQK-UHFFFAOYSA-N 426.532 4.735 0 1 IJAF C[C@H](O)[C@@]1(c2ccc(Cl)s2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962964667 YVWOLEWJXDGTMN-HXPMCKFVSA-N 431.907 4.696 0 1 IJAF CN1C(=O)C[C@@H]2CN[C@@](C)(C[C@@H]3CCCCCN3C(=O)OC(C)(C)C)c3cccc1c32 963033824 VEPUOXRAMAFQHA-UZEJHQAJSA-N 427.589 4.525 0 1 IJAF COc1ccccc1[C@@]1(CCc2ccccc2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963234815 VLBHPCCDIFLPBH-LBNVMWSVSA-N 438.527 4.719 0 1 IJAF COc1ccc(Cl)c2c1CCN[C@]2(c1ccc(OC(C)=O)cc1)c1ccccc1F 963258609 PHJVQXDABCVLGF-XMMPIXPASA-N 425.887 4.851 0 1 IJAF CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)CCNC2 1857601139 UIUBQKUZGSSGLM-LBPRGKRZSA-N 432.590 4.526 0 1 IJAF CC1(C)COc2c(COc3ccccc3CC(=O)O)cc(-c3ccc4c(c3)[C@H](N)CO4)cc21 1911576575 NTNRVRBIIZBTBR-JOCHJYFZSA-N 445.515 4.622 0 1 IJAF COc1c(C(C)C)cc2c(c1OC(C)=O)[C@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]1CC2=O 2356560487 SRLXGSFGZBQLOH-WZOHSFFVSA-N 430.541 4.956 0 1 IJAF CN[C@H](C)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@]5(C)CO[C@@H](C)N(C)[C@H]5CC[C@@]45C[C@]35CC[C@]12C 2356672149 YKTMROCWPCFGFP-CBOLXRFLSA-N 444.704 4.661 0 1 IJAF CC(C)CC=C[C@@](C)(O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@@H]1C[C@H]3O 2356801083 RIAWXKXOFVMTEU-SOSVXHLMSA-N 432.645 4.509 0 1 IJAF O=C(NCCOc1ccccc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccsc1 4076539 CNBFFAQRNQOETN-TZIWHRDSSA-N 426.925 4.689 0 1 IJAF CCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(C(=O)O)c(-c2ccc(O)cc2)c1 28020908 PLBOBAJOXYOBJQ-HXUWFJFHSA-N 442.512 4.779 0 1 IJAF CN(CCCF)C(=O)c1cc2ccccc2c(-c2cccc(I)c2)n1 45483890 KIEVJKCKQLQTJL-UHFFFAOYSA-N 448.279 4.938 0 1 IJAF O=c1c2ncn3nc(-c4ccccc4)cc3c2c(-c2ccccc2)nn1Cc1ccccc1 64446896 KLXMHMZZNVUFPP-UHFFFAOYSA-N 429.483 4.822 0 1 IJAF O=C(N[C@H](Cc1ccccc1)C(=O)NCCC1=CCCCC1)c1coc(-c2cccs2)n1 82075361 NVQGXUYAWXYKOY-HXUWFJFHSA-N 449.576 4.751 0 1 IJAF Cc1ccc(-c2nc3c(NCCc4ccc(F)cc4)ncnc3n2CCc2ccccn2)o1 82187339 MBZORCJVGMSDNH-UHFFFAOYSA-N 442.498 4.826 0 1 IJAF CCOc1ccc(O)c([C@@H](CC(=O)N2C[C@@H](C)C[C@@H](C)C2)c2ccc3c(c2)OCO3)c1 95593257 WOYXKUQXIVXQOJ-QKLQHJQFSA-N 425.525 4.546 0 1 IJAF COc1ccccc1OCCN(C)C[C@@H](COc1cccc2c1c1ccccc1n2C)OC 96939433 HEAZUQZTGPTWOT-FQEVSTJZSA-N 448.563 4.745 0 1 IJAF O=C(NC1C[C@H]2CCC[C@H](C1)N2C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C1CC1 101509700 NLGVQMMUBMDJNO-HUUCEWRRSA-N 429.870 4.802 0 1 IJAF CSc1ccc(N2C(=O)C(=O)[C@H](C(=O)C(C)C)[C@H]2c2ccccc2OC(C)C)cc1 169696312 APNKHTLONHFLJS-LEWJYISDSA-N 425.550 4.694 0 1 IJAF Cc1nn(Cc2ccc(NC(=O)OCc3ccccc3Cl)cc2)c(C)c1CC(=O)O 169704006 SMEUKEKRIUVFPR-UHFFFAOYSA-N 427.888 4.577 0 1 IJAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 255210905 FWCXELAAYFYCSR-RIWGSSNHSA-N 432.645 4.765 0 1 IJAF CC(C)c1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1 299883877 SCRJDSMBHLVJGS-USZFVNFHSA-N 428.532 4.752 0 1 IJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c1 586889054 KVUAOLWCQINDFW-NZNXZMDWSA-N 437.565 4.840 0 1 IJAF CC(C)(C)OC(=O)Nc1nc(Cc2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)cs1 587020305 MTTNPVBQBJUIIT-UHFFFAOYSA-N 436.541 4.789 0 1 IJAF COC(=O)c1ccc(Oc2ccc3nc(/C=C/C(=O)Nc4ccc(F)cc4)[nH]c3c2)cc1 587167911 ZSPGRGZUBYUAKJ-OUKQBFOZSA-N 431.423 4.933 0 1 IJAF Nc1ncccc1[C@@]1(c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332129 JAMPGZYHPPBQGO-JYFHCDHNSA-N 444.437 4.950 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCc3cc(Br)cc(Br)c31)O2 587371097 HYBGJKKOTDSFMQ-GOSISDBHSA-N 437.131 4.909 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1c(F)cccc1I)CC2=O 587471961 NIBYISQOSYRXBY-INIZCTEOSA-N 426.225 4.795 0 1 IJAF Cc1ccc2c(c1N)[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C2=O 587577383 KDUQCKRTGPPCDR-FIPFOOKPSA-N 449.462 4.733 0 1 IJAF CC(C)(C)OC(=O)Nc1nc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cs1 587616031 YPTSLUZANNKELT-VQIMIIECSA-N 440.477 4.899 0 1 IJAF COC(=O)c1ccc([C@@]2(C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587709357 LKRNHRRYFOCOHH-MLCYQJTMSA-N 446.238 4.715 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2ccc(F)cc2)(C(F)F)N1 587716563 DLNICMGLTMRLMV-OVWNDWIMSA-N 430.239 4.995 0 1 IJAF COc1cccc(-n2cc([C@@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)cn2)c1 587763126 IEYOABFYLUHXCR-YEJXKQKISA-N 430.321 4.580 0 1 IJAF COc1cccc(-n2cc([C@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)cn2)c1 587763127 IEYOABFYLUHXCR-ZSEKCTLFSA-N 430.321 4.580 0 1 IJAF CS(=O)(=O)Nc1ccc(-c2csc(COc3cccc(C(F)(F)F)c3)n2)cc1 587923932 SQDHSKRNYJWRFF-UHFFFAOYSA-N 428.457 4.779 0 1 IJAF CN1C(=O)C[C@H]2CN[C@H](c3ccc(-c4ccccc4C4OCCO4)cc3)c3cccc1c32 963031698 RHGMVHHLEBYWAG-AFMDSPMNSA-N 426.516 4.542 0 1 IJAF O=C1C[C@H]([C@@]2(c3ccccc3)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)CO1 963833890 YONGSSJKOCLRSM-RBTNQOKQSA-N 438.527 4.699 0 1 IJAF O=C(O)[C@@H](O)c1ccc2c(c1)N(CC1CCC1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2 1857595537 COMWCPYAPXFWGY-ZCYQVOJMSA-N 441.955 4.731 0 1 IJAF CN(C)[C@@H]1CCC[C@@H](C(=O)Nc2ccc3[nH][nH]c(=Nc4cccc5ccccc45)c3c2)C1 1857745110 SYRXVDLZFPQOOZ-UYAOXDASSA-N 427.552 4.941 0 1 IJAF O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)Cc1ccccc1)c1cccc2cccnc12 1911579898 IIYMWZZJELPBBY-WTYVIMSDSA-N 442.540 4.564 0 1 IJAF COc1ccc(C(=N)N)cc1Oc1nc(Oc2cccc(N(C)C)c2)c(F)c(C)c1F 13474061 JOOULGROZZINRC-UHFFFAOYSA-N 428.439 4.611 0 1 IJAF CCOC(=O)c1cnc2cc(OC)c(OC)cc2c1Nc1cccc(Br)c1 13812923 JTCMPRGLTUXNFT-UHFFFAOYSA-N 431.286 4.935 0 1 IJAF CC[C@H](C(=O)Nc1ccc(-n2cnc3ccccc32)cc1)c1c[nH]c2ccc(C(=N)N)cc12 14950762 MVIMTQPKTBMOAO-IBGZPJMESA-N 436.519 4.923 0 1 IJAF CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc3c(c2)OCO3)C2=C(O)CC(C)(C)CC2=N1 15962375 SPICYFVTCSKASR-QFIPXVFZSA-N 431.492 4.893 0 1 IJAF CC(C)NC(=O)c1c(CN2CCN(C(C)C)CC2)c(-c2ccccc2)nc2ccccc12 22941810 GIYPKHZBUPLPHG-UHFFFAOYSA-N 430.596 4.566 0 1 IJAF CCCCCC(=O)c1ccc(OCc2cccc(NC(=O)CCC(=O)OC)c2)cc1O 26394387 RXEAXPIXEHZBRM-UHFFFAOYSA-N 427.497 4.626 0 1 IJAF COc1ccc(/C=C/C(=O)O)c(OCC[C@@]2(C)CCc3c(C)c(O)c(C)c(C)c3O2)c1 45339858 YQMZJMKFBPBGJZ-CFSVISAESA-N 426.509 4.977 0 1 IJAF O=C(N[C@@H](CSCc1ccccc1)C(=O)O)c1coc(-c2ccc3ccccc3c2)n1 82084525 YELLDYXLTXMNLB-NRFANRHFSA-N 432.501 4.611 0 1 IJAF Cc1ccc(-c2nc3c(NCCc4ccccc4F)ncnc3n2CCN2CCCCC2)o1 82180822 DZVZKHFISVQUFK-UHFFFAOYSA-N 448.546 4.674 0 1 IJAF COc1ccc(-c2nc3c(NCc4cccc(Cl)c4)ncnc3n2C[C@H]2CCCO2)cc1 82181072 SCVNGFTVOWPJGD-HXUWFJFHSA-N 449.942 4.946 0 1 IJAF CC(C)C[C@H](CCO)Nc1nc(SCc2ccccc2Cl)nc2nc(N)sc12 95605339 GWJWFBDTQOANAA-ZDUSSCGKSA-N 438.022 4.823 0 1 IJAF CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc2c(c1)C=N[C@@H]2CCCO 96283977 IFAUSAHPYXLUAK-RTWAWAEBSA-N 434.565 4.581 0 1 IJAF O=C(Nc1ccc(Cl)cc1)N1CCC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1 96285151 DLEGHEGQLWIBRQ-UHFFFAOYSA-N 433.886 4.778 0 1 IJAF Cn1c(=O)c2c(-c3ccccc3)nc(-c3ccc[n+](Cc4ccccc4)c3)n2c2ccccc21 96916682 NQZIJBXXVRBUMG-UHFFFAOYSA-N 443.530 4.856 0 1 IJAF Cn1c(=O)ccc2cc(OCCCCCN(Cc3cccnc3)Cc3cccnc3)ccc21 115631750 MWSCRAXWEHPWHN-UHFFFAOYSA-N 442.563 4.580 0 1 IJAF O=C(c1ccccc1-c1ccc(F)cc1)N1C[C@H]2CN(c3cnc4ccccc4n3)C[C@@H]2C1 116822023 ACYFNSJZZLHDLT-WOJBJXKFSA-N 438.506 4.644 0 1 IJAF O=C1NCCc2nc(-c3ccccc3)cc(Nc3nn(-c4ccccc4)c4ncccc34)c21 116990024 SBSKUZAZXWGPEX-UHFFFAOYSA-N 432.487 4.512 0 1 IJAF O=S(=O)(/C=C/c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1)c1ccccc1 586924071 GJCRSBAXUMRUQU-VOTSOKGWSA-N 431.233 4.789 0 1 IJAF CCOC(=O)c1cc(Br)c2[nH]c(-c3c[nH]cc3-c3scnc3C)nc2c1 587027417 FCOKMAUFRDWVPZ-UHFFFAOYSA-N 431.315 4.929 0 1 IJAF COC(=O)c1ccc(Oc2ccc3nc([C@@H]4CSCN4C(=O)C(C)(C)C)[nH]c3c2)cc1 587043698 UMHFQQBJEBCZFZ-IBGZPJMESA-N 439.537 4.762 0 1 IJAF CC(C)(C)OC(=O)N[C@H](Cc1nc2cc(F)cc(C(=O)O)c2[nH]1)c1cccc(Cl)c1 587070266 FZVUHOMEYBKHPH-OAHLLOKOSA-N 433.867 4.862 0 1 IJAF CC(C)(C)OC(=O)NC[C@@H]1CCC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587340503 VCKIHTZRWXNXCF-XUMWYHAOSA-N 441.499 4.954 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3c(F)cc(Cl)cc32)[C@H]1c1ccc(F)cc1 587340750 ZASAYBIEKKRIJU-AVRDEDQJSA-N 427.790 4.530 0 1 IJAF O=C(O)CCC1=COc2cc(F)ccc2[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587567708 BGIHASDWIUXWFU-RCZVLFRGSA-N 448.402 4.530 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Cl)c3ccccc3n(C)c2=O)N1 587703803 HKUKYSVFAIJEMR-DGIBIBHMSA-N 435.724 4.717 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(NC(=O)C(F)(F)F)c2)N1 587709384 MAVLZMGIMBECQF-ABKXIKBNSA-N 431.227 4.713 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](CCCNC(=O)OCc2ccccc2)N1 587758011 WEYXXJXCENNVBT-RDTXWAMCSA-N 435.337 4.870 0 1 IJAF COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OC(=O)C(C)C 587808891 RDBJFFLXYRRITL-MPBGBICISA-N 436.321 4.782 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](Cc2ccc3ccccc3c2)(C(=O)O)N1 587827979 NAXHDUAVNZNRIG-DMZKTXOQSA-N 428.301 4.798 0 1 IJAF O=C(c1cc(-c2ccc(Br)cc2)[nH]n1)n1nc2cc1Oc1ccc(F)cc1-2 587872889 SERIRHMXYCOZFT-UHFFFAOYSA-N 425.217 4.636 0 1 IJAF CCCN(C)C(=O)[C@H]1CC[C@@H](C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)CC1 1772576979 GSAXJCVXSJQDPS-PAWWLMEWSA-N 440.628 4.508 0 1 IJAF O=C1[C@H](c2ccccc2)CCCN1C[C@@H](O)Cn1c2ccc(F)cc2c2cc(F)ccc21 1857753532 GBLCFAROOXONNX-RTWAWAEBSA-N 434.486 4.840 0 1 IJAF Oc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCc3c([nH]c4ccccc34)C2)cc1 1857770443 DZSBOAWLEHGZPD-XMMPIXPASA-N 428.540 4.513 0 1 IJAF Cc1ccc(CN2CC(=O)N3[C@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccc(C)cc3)C2=O)cc1 26771702 ITIRKSAFSFYVMK-LEAFIULHSA-N 449.554 4.670 0 1 IJAF biogenic O=C(O)CCCOc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1 72108780 WLHBDCBOQFZHFQ-UHFFFAOYSA-N 429.472 4.516 0 1 IJAF O=C(Nc1cccc(Nc2cc3c(cc2Cl)C(=O)NC3=O)c1)c1cccc(Cl)c1 73166666 KABJVMJWLHOYFO-UHFFFAOYSA-N 426.259 4.873 0 1 IJAF COC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 82084720 WWPJQJSROBCXSJ-JOCHJYFZSA-N 446.528 4.700 0 1 IJAF Nc1scc(CN2CCC3(CC2)Oc2ccccc2O3)c1C(=O)c1ccc(Cl)cc1 96914672 LGTDDJCWKVBENO-UHFFFAOYSA-N 440.952 4.978 0 1 IJAF CC[C@@H](NC(=O)c1cc(C(=O)NCCc2ccc(F)cc2)n2c1CCCC2)c1ccccc1 146130129 QYNGJAOWYDBDJP-HSZRJFAPSA-N 447.554 4.817 0 1 IJAF COc1ccc2cc3n(cc-2/c1=N/CCOc1ccccc1)CCc1cc2c(cc1-3)OCO2 169725098 CQZHFCBDTXVFQL-DQSJHHFOSA-N 440.499 4.533 0 1 IJAF Cc1nc2cc(S(=O)(=O)n3c(CCCC(=O)O)cc4cc(Cl)ccc43)ccc2s1 204919156 ZHIXNPKWUNYGDX-UHFFFAOYSA-N 448.953 4.857 0 1 IJAF O=S(=O)(Nc1ncc[nH]1)c1ccc2c([C@@H]3CCCN3Cc3ccccc3)cccc2c1 261159980 QSCXJPOZWJXDLQ-QHCPKHFHSA-N 432.549 4.701 0 1 IJAF O=C(c1ccc(-c2cccc(NS(=O)(=O)C3CC3)c2)s1)c1c(F)ccc(O)c1F 473150912 NHHPAMOIGPIXHF-UHFFFAOYSA-N 435.473 4.534 0 1 IJAF CCOc1cc(/C=C\c2nc3cc(OC)c(OC)cc3[nH]2)cc(Br)c1OC 586976508 AKUOYAMSAWTDHD-SREVYHEPSA-N 433.302 4.920 0 1 IJAF Cn1cc(C(=O)Oc2ccc(-c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)cc2)cn1 586987636 PKWPSEBTPGHELR-UHFFFAOYSA-N 447.450 4.772 0 1 IJAF Nc1ccc(-c2ccc3nc(C[C@H]4Sc5ccc(Cl)cc5NC4=O)[nH]c3c2)cc1N 587041323 BEPYVLOXRAWOMH-HXUWFJFHSA-N 435.940 4.703 0 1 IJAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4ccc(C(=O)OC)cc4[nH]3)nc2n1 587114815 IXOMSOBTDPXLFO-UHFFFAOYSA-N 449.458 4.815 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc2nc(CN(Cc3ccccc3)c3ccccc3)[nH]c2c1 587196312 QGMDUSAXHGSXOL-UHFFFAOYSA-N 448.592 4.800 0 1 IJAF COC(=O)CC[C@@]1(c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330378 DYDHXKRLXXJBEE-NOZRDPDXSA-N 438.426 4.878 0 1 IJAF COc1ccc([C@@]2(/C=C/N(C)C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587337475 OGGUBMKHVWOJKZ-SPHZKDIRSA-N 433.479 4.870 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(CCCn3c(O)nc4cccc2c43)[C@H]1c1ccc(F)cc1 587344074 FNOUGWIBLXCRTD-OFVILXPXSA-N 430.435 4.635 0 1 IJAF COc1cc2nc(Cl)c([C@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2c(OC)c1OC 587379915 MZCBBYBNNANNHA-QGZVFWFLSA-N 428.872 4.511 0 1 IJAF COC(=O)c1cc(F)cc(-c2ccccc2[C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587427495 IGPPKDMEFUECEB-QFQXNSOFSA-N 432.447 4.951 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(C=C(C(=O)O)Oc3c(Cl)cc(Cl)cc31)CC2=O 587460323 HEACBWBYFKTJIS-NRFANRHFSA-N 435.259 4.873 0 1 IJAF CCCc1c(O)ccc2c1O[C@](c1ccc(OCC3OCCO3)cc1)(C1CCC1)CC2=O 587491594 OFLYDDBKVWSKAX-SANMLTNESA-N 438.520 4.757 0 1 IJAF CCOc1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1CN1CCOCC1 587518804 QBXQFMIJKLTOTC-MHZLTWQESA-N 435.564 4.677 0 1 IJAF COC(=O)CCC[C@@]1(c2ccc(OC)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587602493 YEDWDHJCODIFKL-OZXSUGGESA-N 448.471 4.601 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2cc(F)cc(F)c2)(c2cccnc2N)N1 587735201 XDXMGSIQHNNSAT-WIUDPPPLSA-N 448.286 4.670 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(N3CCCCC3)ccc2N)N1 587765983 LPWWITOWRFCKFV-RCDICMHDSA-N 432.381 4.958 0 1 IJAF COc1ccc(CCN2CCC3(CC2)N[C@H](C)Cc2cc(Br)c(F)cc23)cc1 587767694 JWRWLMFQFZHJOD-MRXNPFEDSA-N 447.392 4.665 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(Oc3ncccn3)cc2)N1 587772693 GCLCAXIAWUGMHM-ASSNKEHSSA-N 428.305 4.968 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3cncc(C(=O)O)c3)cc2)N1 587772729 GLJJKKMUXWPUBO-GTJPDFRWSA-N 441.300 4.972 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1NC(=O)c1ccccc12 587795646 RXKSCQAEOWOXAO-ZAMGYDSWSA-N 437.312 4.980 0 1 IJAF O=C(O)c1cccc2c1CCN[C@H]2c1c[nH]c2cc(C(F)(F)F)c(Br)cc12 963132651 RNHUCYCYCJBTFQ-QGZVFWFLSA-N 439.231 4.883 0 1 IJAF C[C@H]1CC[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)OC1=O 2356652471 FEFDJOBEOGWDAH-ZADHQQEBSA-N 432.645 4.955 0 1 IJAF O=C(NCc1ccccc1)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCCCCO)O1 12482180 KHVGLDBWSRKCQA-SIKLNZKXSA-N 449.469 4.525 0 3 IJAF Cc1c(Br)cccc1NC(=O)[C@]1(C)CCN1Cc1ccccc1OC(F)F 61907590 NCTPMMICFIZDBO-FQEVSTJZSA-N 439.300 4.962 0 3 IJAF O=C1c2ccccc2C(=O)N1CCCCCN1CCN(c2cccc(Cl)c2Cl)CC1 13534368 HZMBQYFOWZCHKD-UHFFFAOYSA-N 446.378 4.582 0 1 IJAF CCOCCn1cc(C2CCN(CCOc3cccc(C(=O)O)c3)CC2)c2ccccc21 13586271 LONHPJBHRJQJHT-UHFFFAOYSA-N 436.552 4.634 0 1 IJAF Cc1nc(-c2ccccc2)c(CCC(=O)c2ccc(C[C@@H]3SC(=O)NC3=O)cc2)s1 29548599 YADRJLUXCTWXGL-FQEVSTJZSA-N 436.558 4.828 0 1 IJAF CC1(C)NC(C)(C)C(c2nc3c(C(N)=O)cccc3[nH]2)=C1c1cccc(C(F)(F)F)c1 40403342 UEGCCCVWIUOBDC-UHFFFAOYSA-N 428.458 4.752 0 1 IJAF CC(C)Cc1cc(COc2ccc(N3CCN([C@H](C)C(=O)O)C3=O)cc2)c2ccccc2n1 40875429 POYKPSNGCGJGNZ-GOSISDBHSA-N 447.535 4.727 0 1 IJAF CCOc1cc(CN2CCC(C(=O)Nc3nc4ccccc4s3)CC2)ccc1OC 49014791 VBCQLYSVHVOFPI-UHFFFAOYSA-N 425.554 4.554 0 1 IJAF in-vitro COc1cc(-c2nc3c(NC4CCCCCC4)ncnc3n2C[C@H]2CCCO2)ccc1O 82187789 UZVOOEMCRVSDCD-GOSISDBHSA-N 437.544 4.521 0 1 IJAF O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)[C@@H](O)c1ccccc1 101405106 WBNALPRJYICFIM-SANMLTNESA-N 449.510 4.904 0 1 IJAF Cc1ccc(C(=O)NC2CCOCC2)c(F)c1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 144385730 WPEVYSPLVDZIAT-UHFFFAOYSA-N 447.510 4.607 0 1 IJAF COc1ccc(F)cc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 169696242 IICAFSQOSKIMNC-XZOQPEGZSA-N 449.478 4.901 0 1 IJAF COc1cccc2[nH]cc(CCn3cc(NC(=O)c4ncoc4-c4cccc(C)c4)cn3)c12 201574347 KGZJERLNVFZAMU-UHFFFAOYSA-N 441.491 4.831 0 1 IJAF CC(=O)Oc1ccc2c(=O)c(-c3ccc(NC(=O)COc4ccc(C)cc4)cc3)coc2c1 473089729 LPTXQEJKNMMJBW-UHFFFAOYSA-N 443.455 4.711 0 1 IJAF CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@@]1(C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587333287 CFGUJSNTSHSFGX-DTHKZBPFSA-N 439.483 4.801 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1cc(Br)sc1Br)[C@@H](C2)C3=O 587449743 CMOOYJFDZYUCHZ-RTHLEPHNSA-N 430.117 4.770 0 1 IJAF Cc1cc(Cl)nc(-n2cccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587552132 NTHPIGSNPIVHTP-KNQAVFIVSA-N 433.851 4.638 0 1 IJAF Cc1ccc([C@]2(CC(=O)C(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)s1 587723208 VPOMWQALCGUONM-DYBLOJMWSA-N 432.305 4.960 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1cc(N)ccc12 587748102 UOLIXJWMEUFUTC-SFDCACGMSA-N 437.312 4.541 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3cc(C(=O)O)ccn3)cc2)N1 587769497 GKVZNZKJKFPFFY-GTJPDFRWSA-N 441.300 4.972 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCCN(C(=O)OC(C)(C)C)C2)N1 587769636 YTHIUPPNJGJZAI-RBZFPXEDSA-N 427.358 4.739 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C(=O)O)(c2cc(Cl)sc2Cl)N1 587843268 IBOWDMXOOWPGMV-BAHMLBHCSA-N 439.133 4.819 0 1 IJAF O=C(O)c1cc(-n2c(O)cc(-c3ccc(Cl)cc3Cl)c2O)c(Br)cn1 587941818 WOGKCBWGCNXJCV-UHFFFAOYSA-N 444.068 4.718 0 1 IJAF CC(C)(C)C(=O)N1CCOc2nc([C@@H]3NCCc4cc(-c5ccccc5)ccc43)ccc21 962666228 LJVWAGBLPNEUAS-XMMPIXPASA-N 427.548 4.755 0 1 IJAF CCOc1ccc([C@@H]2c3c(F)cccc3C[C@H]3CCCN32)cc1I 963105448 MFJRRODBQDYVOZ-FOIQADDNSA-N 437.296 4.939 0 1 IJAF CCc1ccc(-c2n[nH]cc2[C@@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963188105 LSBDNUIYBMZAOW-JXFKEZNVSA-N 449.860 5.000 0 1 IJAF CCOC(=O)[C@]1(CC(=O)CC(C)C)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963833877 YLGDZTHCPRVCJG-HHHXNRCGSA-N 448.563 4.656 0 1 IJAF Cc1cccc2c1[C@]1(C[C@H](C)C(=O)C(C)(C)C1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963840884 DRWBEQBEYWVQJF-LAVPKYONSA-N 429.557 4.852 0 1 IJAF Cc1cc(CN2CCC(C(=O)NC(C)(C)C)CC2)cc(NC(=O)c2ccc(F)cc2)c1 1772589900 YROMETSQQIZMQD-UHFFFAOYSA-N 425.548 4.513 0 1 IJAF CC1CCN(C2CCN(S(=O)(=O)c3cccc(-c4ccc(Cl)cc4)c3)CC2)CC1 1857540784 PROMJWNIXUHUJJ-UHFFFAOYSA-N 433.017 4.892 0 1 IJAF CC1(C)CC=C(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1 1857647493 RTDHTQYSRGBIEK-UHFFFAOYSA-N 435.543 4.662 0 1 IJAF COc1ccc(OC)c2c1C[C@H]1c3cc(Cc4ccc5c(c4)CCO5)sc3CCN1C2 1857756300 PRCPDOAWBZBQQR-QFIPXVFZSA-N 433.573 4.947 0 1 IJAF CC(=O)OC[C@]12CC[C@H](C)[C@](C)(CCc3ccoc3)[C@@H]1CCC=C2OC(=O)CC(=O)O 2356468382 YZZJJGRASNXMNN-CUVJNESUSA-N 432.513 4.510 0 1 IJAF C[C@H]1CC[C@H](CCc2ccc(F)cc2)N1C(=O)N1[C@H]2CC[C@H]1CC(O)(C(F)(F)F)C2 2356507913 KJPVASXLYZZZRS-VLQPXKRTSA-N 428.470 4.651 0 1 IJAF CCOC(=O)[C@@H](c1ccc(OC)c(OC)c1)[C@@H]1c2ccccc2C=C(C)N1C(=O)OC 13817823 LFEUIJUMHRQECF-VXKWHMMOSA-N 425.481 4.535 0 1 IJAF O=C(COc1ccc(OCCCCCc2ccco2)cc1)COc1ccc(C(=O)O)cc1 27194099 HCTBJORHBTUFFJ-UHFFFAOYSA-N 438.476 4.797 0 1 IJAF O=C1O[C@H](c2cnc3ccccc3c2)CN1C1CCN(Cc2cc3ccccc3[nH]2)CC1 28892484 RAAHUCDJWKLDQS-VWLOTQADSA-N 426.520 4.874 0 1 IJAF CC(C)[C@@](O)(CO)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 34072889 IOUFZQNFNWOOHO-PUXJUYAFSA-N 448.688 4.693 0 1 IJAF O=C1OCC2=C1[C@H](c1cc(C(F)(F)F)cc(Cl)c1F)c1cc3c(cc1N2)OCO3 40849088 SPBZDJZDZJDAOU-HNNXBMFYSA-N 427.737 4.595 0 1 IJAF Nc1ncnc2c1ccn2-c1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1 45253542 QHIIPPXFQFLLFE-UHFFFAOYSA-N 431.805 4.927 0 1 IJAF N[C@H](CNc1ncc(-c2ccc3c(c2)CCC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1 49035442 JDMVDVWEHDEPEM-KRWDZBQOSA-N 446.498 4.696 0 1 IJAF CC(C)Oc1ccc(-c2nc(-c3cccc4c(CCc5nnn[nH]5)c[nH]c34)no2)cc1Cl 84618311 SCKUJHJNDYGENY-UHFFFAOYSA-N 449.902 4.624 0 1 IJAF COc1ccc(N2C(c3ccccc3)=C(c3ccccc3)[C@@H]3c4nnc(C)n4C=N[C@H]32)cc1 98084934 COARUJRCBKZHAP-AHWVRZQESA-N 433.515 4.984 0 1 IJAF COC(=O)C1=C(O)C[C@H](c2ccccn2)N(Cc2ccc(Cl)cc2)[C@@H]1c1ccccn1 100073455 ZTSZYEVQBBNDDD-NFBKMPQASA-N 435.911 4.803 0 1 IJAF COc1ccc2c(c1O)[C@]13CCN(C)[C@@H](C2)[C@]12CCC(=O)[C@H]3/C(=C(\C)c1ccccc1)C2 100872450 LDDLOXPGPQDUOX-SLNVIURTSA-N 429.560 4.742 0 1 IJAF COc1ccc(N2C(=O)[C@H]3[C@H]4Cc5ccccc5[C@@H]4c4c([nH]c5ccccc45)[C@@H]3C2=O)cc1 102986869 NOUHXKFGLHBKDC-GIALRWNJSA-N 434.495 4.768 0 1 IJAF Cc1ccc(C(=O)O)cc1NC(=O)CSc1nnc(-c2cccc(Cl)c2Cl)o1 103292898 HPQLXMACNNLPCJ-UHFFFAOYSA-N 438.292 4.781 0 1 IJAF O=C(O)c1nc2ccccc2n([C@@H]2C[C@@H]3CCCC[C@H](C2)N3[C@H]2C=CCCCCC2)c1=O 114764287 VHLVGONNKUQDOU-UWHLTILDSA-N 435.568 4.932 0 1 IJAF COc1cc(Oc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)ccc1Br 166885204 GGGHAUOZPNLVBZ-UHFFFAOYSA-N 438.281 4.892 0 1 IJAF Cc1c2c(nn1-c1ccc(-c3nc4ccccc4o3)cc1)-c1ccccc1S(=O)(=O)N2C 169307439 GRKOTSRAIASLDD-UHFFFAOYSA-N 442.500 4.794 0 1 IJAF Oc1ccc2c(c1)CC[C@H]1[CH][CH][C@H](O)[C@@H]([CH]1)[C@@H]1[CH][C@H]([CH][CH][C@@H]1O)/C=C\c1cccc(c1)O2 238780191 MPNRIFUMOGGZOP-XGBGWYSYSA-N 428.528 4.583 0 1 IJAF C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@@]32C)O[C@@]12CC[C@@H](C)CO2 299872642 QOLRLLFJMZLYQJ-ZYGXEYGASA-N 430.629 4.973 0 1 IJAF CC1=N[C@H](CC(C)C)C(=O)N(CC(=O)OC(C)(C)C)c2cc(C(=O)OC(C)(C)C)ccc21 473152207 SQMRNLBNYYVIKF-LJQANCHMSA-N 444.572 4.554 0 1 IJAF O=c1ccn(-c2cccc(OC(F)(F)F)c2)nc1-c1[nH]c(Cl)nc1-c1ccccc1 584904839 OZMRUQZSYJANRD-UHFFFAOYSA-N 432.789 4.842 0 1 IJAF in-vitro O=S(=O)(Cc1ccccc1-c1nc2c(F)cnc(Br)c2[nH]1)c1ccccc1 586921717 LQAWEXMYLGPHFD-UHFFFAOYSA-N 446.301 4.500 0 1 IJAF CC(=O)N[C@@H](Cc1nc2cc(Cl)c(F)c(F)c2[nH]1)c1ccc(Br)cc1 586986021 UKTODGQLOCTKBF-LBPRGKRZSA-N 428.664 4.677 0 1 IJAF COC(=O)c1cccc2nc(C[C@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)[nH]c12 587072622 ZOUDFKLRMKHOIU-KRWDZBQOSA-N 429.904 4.811 0 1 IJAF Cc1c(Br)cc2nc(CN(C[C@@H]3CCCO3)C(=O)OC(C)(C)C)[nH]c2c1C 587196241 PFUNANNOHMCKCB-AWEZNQCLSA-N 438.366 4.858 0 1 IJAF O=C1c2ccc(O)cc2OC2(CCN(CCc3ccccc3)CC2)[C@@H]1c1ccc(F)cc1 587350570 ZXVXAGJQUYIDHG-RUZDIDTESA-N 431.507 4.968 0 1 IJAF COc1cc(O)c(OC)c2c1[C@]1(CC(=O)c3cc(C)cc(N)c3O1)C[C@H](c1ccccc1)O2 587415050 YDWGAQOVFCIHBP-RLWLMLJZSA-N 447.487 4.685 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1c(NC(=O)OC(C)(C)C)cncc1OC)CC2=O 587471015 PVRBKDWMSNTXTR-GOSISDBHSA-N 428.485 4.802 0 1 IJAF C[C@@]1(c2ccc(Br)cc2N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587539416 ILXBKLUENZILEW-RXVVDRJESA-N 426.266 4.614 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12C[C@@H]1CC[C@@H](C2)N1Cc1ccccc1 587594171 LUEIGCZWOPCIBG-MZLICYQSSA-N 427.500 4.920 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCOc3ccc(Br)cc32)N1 587682318 LFTDEHXRGHUKPW-XTZNXHDOSA-N 441.138 4.911 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCNc3ccc(Br)cc32)N1 587682870 MAAMOMLWQOAEFA-YPMLDQLKSA-N 440.154 4.944 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3cc(C(=O)O)ccn3)cc2)N1 587769500 GKVZNZKJKFPFFY-XUSGNXJCSA-N 441.300 4.972 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3[nH]nc(Nc4ccccc4)c32)N1 587792910 IKMRFDASRWTCLF-MCMMXHMISA-N 441.348 5.169 0 1 IJAF COCCCOc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OC 587793537 NMFDDEGVMVQMMX-LRTDBIEQSA-N 438.337 4.636 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2sc(N3CCCC3)nc2Cl)N1 587852509 LYISCFDSRADMDK-OTYXRUKQSA-N 430.774 4.922 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1-c1nc(-c2cnn(CC)c2)cc(C(F)(F)F)n1 587870502 ATRHWLTWIUBAOZ-UHFFFAOYSA-N 446.408 4.769 0 1 IJAF CCCC[C@H](CC)COc1cc(C=O)c(OC)cc1[C@@H]1NCCc2nc3ccccn3c21 962996859 PPFBEQSNUQBKTE-BVZFJXPGSA-N 435.568 4.986 0 1 IJAF Cc1nc(CCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc(-c2cccs2)n1 1857570465 OQKZPUCRQOHJCI-UHFFFAOYSA-N 432.515 4.897 0 1 IJAF COc1ccc(-c2c(C)[nH]c3c(N4CCC(F)(F)C4)c(-c4ccccc4)nn3c2=O)cc1 1857609943 KHOUYJXZKHLWIN-UHFFFAOYSA-N 436.462 4.519 0 1 IJAF COc1cc(N[C@@H](C(=O)c2c[nH]c3cc(CCO)ccc23)c2ccccc2)cc(OC)c1 1857645900 XWCJAICKGRAXRV-RUZDIDTESA-N 430.504 4.756 0 1 IJAF Cc1c(Br)c(O)c2c(c1Br)[C@@H]1[C@H](C(C)C)CC[C@]1(C)[C@@H](O)C2=O 2356375545 GUPRBKUOJAPSTB-IDZZMTNRSA-N 446.179 4.939 0 1 IJAF C[C@H]1CN=C(C(=O)[C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC[C@H]5C(=O)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C1 2356607089 AAYKNQSAVBPQIG-PBHRYTIISA-N 427.629 4.871 0 1 IJAF CCOC(=O)[C@H](Nc1ccccc1NC(=O)OC(C)(C)C)C(=O)Nc1c(C)cccc1C 206052452 SZZICBMYKOFOGO-HXUWFJFHSA-N 441.528 4.633 0 3 IJAF CCCCc1nc(C)nc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn12 13861640 JSACDKQIMRTCRZ-UHFFFAOYSA-N 438.528 4.652 0 1 IJAF COc1ccccc1CC1CCN(C2CCC3(CC2)OC(=O)c2c3ccc3c2OCO3)CC1 28378040 OISJUQQAFJULQA-UHFFFAOYSA-N 449.547 4.687 0 1 IJAF CC(=O)O[C@H]1CC[C@]2(C)[C@H](CC[C@](C)(O)[C@@H]2COc2ccc3ccc(=O)oc3c2)C1(C)C 100775755 RIPKCRCUFJSKKD-QITSPOGCSA-N 442.552 4.707 0 1 IJAF endogenous,in-man O=C(OCc1cn(-c2ccnc3cc(Cl)ccc23)nn1)c1ccc(C(F)(F)F)cc1 103270072 VXKUWQOUUUMLPS-UHFFFAOYSA-N 432.789 4.845 0 1 IJAF Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(N3C(=O)Cc4ccccc43)c2)cc1 113542942 LILYTSLDQVOVAO-UHFFFAOYSA-N 448.526 4.911 0 1 IJAF FC(F)(F)c1cccnc1Oc1ccc(Nc2ccc(CN3CCOCC3)cn2)cc1 139303420 JAACSJZZEXDPMW-UHFFFAOYSA-N 430.430 4.864 0 1 IJAF CN1C(=O)c2c(nn(Cc3ccc(-c4ccccc4)cc3)c2Nc2ccccc2)N2CCN=C12 166506241 SUVCLVCXFMHKIC-UHFFFAOYSA-N 448.530 4.604 0 1 IJAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1)[C@H]1CC1(F)F 169070702 FDBMIKAQORBNLT-ZWCUEREDSA-N 432.555 4.521 0 1 IJAF Cn1cnc2ccc(-c3cccc(OC[C@H](O)CN4CCc5c(Cl)cccc5C4)c3)cc21 219740785 CATITHWXBHYBAU-OAQYLSRUSA-N 447.966 4.692 0 1 IJAF Cc1csc2c1-c1c(c(C(=O)NN3CCCC3)nn1-c1ccc(Cl)cc1Cl)C2 299829379 JRSWOHBUHKRXPQ-UHFFFAOYSA-N 433.364 4.861 0 1 IJAF COC(=O)C1=C(C)NC(C)=C(c2nc3cnccc3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587053844 AIRDWBQRTFYWCB-SFHVURJKSA-N 429.307 4.830 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CCCC[C@H](N3C(=O)c4ccccc4C3=O)C1)CC2=O 587480955 WUZVZSQRJQIVEC-YHAMSUFESA-N 433.504 4.678 0 1 IJAF Nc1ccc2c(c1Br)[C@@]1(CC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587544348 KHNDTJWKAVWWFN-XMSQKQJNSA-N 438.277 4.540 0 1 IJAF O=C(CSc1ncc(C(F)(F)F)cc1Cl)n1ncc2ccc(Cl)cc2c1=O 587651816 PGCAQRMBUQBCDU-UHFFFAOYSA-N 434.226 4.550 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Br)cc3c2OCC3)N1 587677293 HUCYDEJPBRDPLH-XLFHBGCDSA-N 441.138 4.909 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)N(CC1CCC1)c1ccccc12 587764777 BIIGMMDKSNNVNL-DMZKTXOQSA-N 429.333 4.513 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(OCCCC(=O)O)c2)N1 587798451 XZMMSOGCXOXZTO-ZSEKCTLFSA-N 436.321 4.630 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2ccccc2O)(c2ccco2)N1 587831674 XUUXJHNGDPRMDS-MCMMXHMISA-N 444.300 4.938 0 1 IJAF NC[C@@]1(Cc2ccc(F)cc2)CCC[C@]12NC1(CC1)Cc1ccc(Br)cc12 961327959 VSUGHOBBRDJCRX-JTHBVZDNSA-N 429.377 4.834 0 1 IJAF Cc1nc(-c2cccc([C@H]3NCC4(CCOCC4)c4cccc(C(F)(F)F)c43)c2)no1 962960179 RWJOKZVFZUXOMC-HXUWFJFHSA-N 429.442 4.805 0 1 IJAF COc1ccccc1CC[C@@]1(c2ccc(F)c(F)c2)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963028898 MKIMEMIWOFJMQE-MYUZEXMDSA-N 448.513 4.903 0 1 IJAF CC(C)Oc1ccc([C@]2(c3ccc(Cl)nc3)NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1 963038766 ZWTIYFWBUUOIHL-MRDQGFSESA-N 447.966 4.867 0 1 IJAF Clc1ccc2c(c1)CCN[C@@]2(c1cccc(I)c1)c1ccccn1 963391239 QSQHLZQLJYXNNL-HXUWFJFHSA-N 446.719 4.777 0 1 IJAF O=C(O[C@H](Cn1ccnc1)c1ccccc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 1772578939 ZZURCWAXTBDUDA-OAQYLSRUSA-N 445.350 4.890 0 1 IJAF CCNC(=O)N[C@@H](C)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@@H](F)C2)cc1 1772641298 NNMDUTDAQFLRGO-XDHUDOTRSA-N 425.548 4.882 0 1 IJAF COc1cc(CNc2ccc(C(=N)N)cc2)ccc1OCc1ccc(-n2cccc2)cc1 1857581468 LKPDGOFVJWTLMQ-UHFFFAOYSA-N 426.520 4.961 0 1 IJAF C[C@H](C(=O)OCCOc1ccc2ccc(=O)oc2c1)c1cccc(C(=O)c2ccccc2)c1 1857601083 LULIWGSGHSRNIQ-SFHVURJKSA-N 442.467 4.750 0 1 IJAF CC(C)CCc1cn(-c2cccc(S(=O)(=O)Nc3ccccc3C(F)(F)F)c2)nn1 1857607456 QOLBMHAGFOUPHC-UHFFFAOYSA-N 438.475 4.676 0 1 IJAF C[C@]1(C(=O)Nc2cccc(C(F)(F)F)c2)Cc2c(-c3ccc4c(c3)OCO4)ccnc2O1 61930296 ZHYXMQWUPPHDAE-JOCHJYFZSA-N 442.393 4.828 0 3 IJAF c1ccc(-c2nn3c(c2-c2ccc4c(c2)ncn4CCCO[C@@H]2CCCCO2)CCC3)nc1 13684208 VTPAYYPWGCIXCD-XMMPIXPASA-N 443.551 4.841 0 1 IJAF CCOc1ccc(-n2nc(C(=O)Nc3cnc4ccccc4c3)c3ccccc3c2=O)cc1 20768725 NLVHPMKOQKKCPP-UHFFFAOYSA-N 436.471 4.585 0 1 IJAF COC(=O)c1cccc(COc2ccc3cc([C@H]([C@@H](C)N(C)C)n4ccnc4)ccc3c2)c1 28340092 FHATZVOKYMKNGI-BCHFMIIMSA-N 443.547 4.941 0 1 IJAF C[C@H](NC=O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC3=CC[C@]12C)CC[C@H](N(C)C)C4(C)C 34580546 KIKPXXYWOBPSRR-KBVVDYDXSA-N 428.661 4.547 0 1 IJAF O=C1C[C@H](CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2nc(-c3ccccc3)ncc21 45287384 YJDRVZUFKMOWPD-GOSISDBHSA-N 443.522 4.623 0 1 IJAF COc1cccc(OC)c1CNc1ncc(C(=O)N(C)CC(C)C)c(-c2cccc(C)c2)n1 82145409 KBFYHVYBXJGEQR-UHFFFAOYSA-N 448.567 4.809 0 1 IJAF Cc1ccc(CNc2ncnc3c2nc(-c2ccc(C)o2)n3CC[C@H]2CCCN2C)cc1 82179268 SCJKZUDFZDLXPA-HXUWFJFHSA-N 430.556 4.800 0 1 IJAF CCCC[C@H](CC)CNC(=O)[C@@H]1C[C@@H](O)CN1c1nc(-c2ccc(C)c(C)c2)cs1 82194405 HUHCILMFVUWASE-DWLFOUALSA-N 429.630 4.699 0 1 IJAF Cc1ccc(NC(=O)CSc2nncnc2-c2ccccc2Cl)c(Br)c1 95563877 SLUYTXOFGDKBQV-UHFFFAOYSA-N 449.761 4.994 0 1 IJAF Cc1ccc(-c2noc(CN(C(=O)COc3ccc(C(F)(F)F)cc3)C(C)C)n2)cc1 95603487 NXCMHKFJZKVJDW-UHFFFAOYSA-N 433.430 4.880 0 1 IJAF CC(C)(O)C(C)(C)n1cc(-c2cc(F)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1 144937772 GYPQXVMMXAYJFG-JOCHJYFZSA-N 434.433 4.974 0 1 IJAF Cn1c(=O)ccc2c(NC(=O)N[C@@H]3C[C@@](C)(C(F)(F)F)Oc4ccccc43)cccc21 145715498 YVSHAFFTCLXUOW-IERDGZPVSA-N 431.414 4.505 0 1 IJAF CCCCc1ccc(C(=O)O[C@H]2C[C@H]3C(=C2C)[C@H]2OC(=O)[C@@H](C)[C@@H]2CC[C@@]3(C)O)cc1 169349976 JAFPUOSJMBQLMF-XOJFGUCMSA-N 426.553 4.614 0 1 IJAF O=S(=O)(/C=C/c1nc2c(Br)ccc(Br)c2[nH]1)c1ccccc1 586927171 UZSLPQJQJPLAJQ-CMDGGOBGSA-N 442.132 4.533 0 1 IJAF COc1cc(Br)c([C@@H](N)c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)cc1OC 586975364 NGDPRCFFVFYZNN-OAHLLOKOSA-N 448.214 4.549 0 1 IJAF COc1cc2[nH]c(-c3cccc(=O)n3CCOc3ccccc3Cl)nc2cc1Cl 587065074 YYMUOJSIGJDHOL-UHFFFAOYSA-N 430.291 4.786 0 1 IJAF O=C(CSCc1nc2cc(-n3cccn3)c(F)cc2[nH]1)Nc1ccc(C(F)(F)F)cc1 587113291 GLLPKMNYLYPJBY-UHFFFAOYSA-N 449.433 4.778 0 1 IJAF C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4c(Br)cnc(Cl)c4[nH]3)cc2N1 587125327 DHTSBQNTWXLAOY-YLWLKBPMSA-N 435.635 4.545 0 1 IJAF COc1cc2nc(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)[nH]c2cc1Cl 587154936 VPGKYBRQIITLOE-UHFFFAOYSA-N 431.876 4.832 0 1 IJAF O=C(NCCc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1)OCc1ccccc1 587228304 NOGQRWAMSOBROG-UHFFFAOYSA-N 442.235 4.813 0 1 IJAF Cn1ccnc1[C@]1(c2cccc(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332163 JHIDSSWZNYUMPZ-WIOPSUGQSA-N 432.426 4.707 0 1 IJAF Nc1ccccc1[C@@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338189 QZKMJOUKPDHUCR-AHWVRZQESA-N 426.447 4.811 0 1 IJAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1Br 587542103 WTFMYTXJFUJNQE-NQIIRXRSSA-N 427.250 4.866 0 1 IJAF CN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Cl)cc(Cl)c21 587552141 NUGIWQNIIYKSSJ-VGOFRKELSA-N 442.254 4.533 0 1 IJAF Cc1nn(C(=O)OC(C)(C)C)c(C)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587578957 BZVIWMIDGMNZEL-DENIHFKCSA-N 436.464 4.692 0 1 IJAF CC(C)(C)OC(=O)N1CCCC[C@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587592462 HPDOKYMSBSNQJO-NTKDMRAZSA-N 425.481 4.514 0 1 IJAF CCOC(=O)C[C@@]1(Cc2cc(C)cc(C)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587596830 PKGOIEHDSLOYCC-SHQCIBLASA-N 446.499 4.905 0 1 IJAF O=C(O)c1ccc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587605946 CCAIBUWCYMDTHD-KCWPFWIISA-N 438.435 4.996 0 1 IJAF COCCc1c([C@@H](C)NC(=O)OC(C)(C)C)[nH]c2c1c(Br)cc1n[nH]cc12 587622630 FBEGHQQIBSOZEA-SNVBAGLBSA-N 437.338 4.581 0 1 IJAF CCOC(=O)[C@]1(c2cccc(Cl)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587695557 BPUNUIACMLABKA-NSPYISDASA-N 426.713 4.583 0 1 IJAF CCOC(=O)[C@@]1(c2ccc(F)c(Cl)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587719759 QOEHHVGEUYEHSF-DGIBIBHMSA-N 444.703 4.722 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(c2cc(F)cc(F)c2)N1 587736150 ZATGBTYMQGBVEH-OVWNDWIMSA-N 428.248 4.509 0 1 IJAF CC(=O)n1cc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(C)cnc21 587756730 LSPMOGPTMVRZHF-LAJNKCICSA-N 430.321 4.704 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H]2CCCN2C(=O)OCc2ccccc2)N1 587760874 MNDYAMVNMVPRJA-YMTYPPQLSA-N 447.348 4.965 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(C(=O)OC(C)(C)C)CC2(C)C)N1 587761861 QODBQZQTVDERDA-LRTDBIEQSA-N 441.385 4.985 0 1 IJAF CC(C)N1C=C(C(=O)O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587766802 HJXRVKQVWBKTOX-WHEQGISXSA-N 445.332 4.563 0 1 IJAF COc1ccc([C@]2(C3CCOCC3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587834214 KCHSYDHSAZWOLD-RCDICMHDSA-N 434.349 4.801 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(=O)C[C@@H](c3ccc4c(c3)OCO4)C2)N1 587836571 ALRSPXLSGKNCPQ-AVKZDSLQSA-N 446.316 4.583 0 1 IJAF COc1ccc2cc([C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)c(=O)oc2c1 587839722 GMMPSZGKAGVUSE-FIKIJFGZSA-N 432.289 4.501 0 1 IJAF CCO/C(O)=C1/C(C)=NC(=S)N[C@H]1c1ccc(OC(=O)c2ccccc2)c(OCC)c1 621474671 XHFSPPCPACYXLF-UUZBPDLYSA-N 440.521 4.501 0 1 IJAF Cn1cccc1CN1CCc2sccc2[C@H]1C1=C(c2ccccc2)N2CCN=C2S1 962371616 GWTBZWVHUBICQQ-QFIPXVFZSA-N 432.618 4.973 0 1 IJAF Cc1c([C@@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cnn1-c1ccc(Cl)cc1 962672963 UNWAQOHVWKBREZ-WIOPSUGQSA-N 446.938 4.570 0 1 IJAF COc1ccc(C(C)(C)C)cc1[C@@H]1N[C@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962694434 HBALDJCJMRXZGR-PKOBYXMFSA-N 425.422 4.839 0 1 IJAF COc1ccccc1CC[C@]1(c2ccc(F)c(F)c2)NC[C@H]2CC(=O)N(C)c3cccc1c32 963028888 MKIMEMIWOFJMQE-DNOBIOAJSA-N 448.513 4.903 0 1 IJAF CC1=C2c3c(C)ccc4ccc(C)c(c34)[C@]2(O)[C@H](C)[C@@]12NCCc1c(C(=O)O)cccc12 963128950 BXPPIBKCIPWGBU-IIRCXYRXSA-N 425.528 4.820 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@H]2c1cc(C)n(C[C@H]2COc3ccccc3O2)c1C 963602656 AMAZEJNXLVWWMK-FZBPCLLLSA-N 448.563 4.586 0 1 IJAF CN(C(=O)c1cc(Br)ccc1O)c1nc2ccc(Br)cc2s1 1772636095 NRUGMTXTIMTAFX-UHFFFAOYSA-N 442.132 4.804 0 1 IJAF Nc1ccc(C(=O)CC[C@H]2CNCC=C(COC(=O)c3ccc4ccccc4c3)C2)cc1 1857601293 UYHMGPXHADFCID-LJQANCHMSA-N 428.532 4.778 0 1 IJAF CCCC[C@H](CC)CN1C=N[C@H]2C(=O)NC(Cc3ccc(OCc4ccccc4)cc3)=N[C@@H]21 1857608859 TUERUXQAQDTRSA-GKBBYZSKSA-N 446.595 4.591 0 1 IJAF CC=C(C)C(=O)OCC1=CCC[C@@H]2[C@]1(C(=O)O)CC[C@@H](C)[C@@]2(C)CCC1=CCOC1=O 2356620347 OCFZXDSINAWITG-JOUOYSPFSA-N 430.541 4.603 0 1 IJAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](N)CC[C@]5(C)[C@@]4(O)CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2 2356629171 TYTOQBWFLJGSRP-QJOBKZAGSA-N 431.661 4.875 0 1 IJAF C[C@@H](CCC[C@](C)(O)CO)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356637354 QGFLDSRGMOKMKF-NRGJGLDVSA-N 436.677 4.527 0 1 IJAF CCc1nc2c(OCCOc3ccccc3)cccn2c1N(C)C(=O)c1ccc(C)cc1 61907463 ODQBUCLVDYRONG-UHFFFAOYSA-N 429.520 4.940 0 3 IJAF COc1ccc(N[C@@H](CC(=O)c2c(O)n(C)c3ccccc3c2=O)c2cccs2)cc1 3846507 WKFOANXVZIFIFU-SFHVURJKSA-N 434.517 4.740 0 1 IJAF biogenic COc1cc(C(=O)O[C@H]2CC(C)=CC[C@@]3(C)CC[C@@](O)(C(C)C)[C@H]23)cc(OC)c1OC 4073990 YGZDRXIVHPDDOW-HYLPIGKTSA-N 432.557 4.781 0 1 IJAF O=C(O)Cn1ccc2cc(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)ccc21 13681495 KAFMYLUZZVTZNM-UHFFFAOYSA-N 447.462 4.944 0 1 IJAF C[C@H]1C[C@H](C)CN(c2ccc(Cl)cc2[C@@H](C)NC(=O)Cc2ccc(C(=O)O)cc2)C1 27558941 KXDYGLVGHGCJCG-YESZJQIVSA-N 428.960 4.940 0 1 IJAF COc1cc2c(cc1OCCN(C)C)-c1n[nH]c(-c3ccc(-c4ccc(O)cc4)cc3)c1C2 28952758 AXHRJPYHEHMNLM-UHFFFAOYSA-N 441.531 4.970 0 1 IJAF COc1ccc([C@@H]2CNC(=O)C23CCN([C@@H]2CCCC[C@@H]2c2ccc(F)cc2)CC3)cc1 38147543 YWOLKYQOHPVFSL-DSNGMDLFSA-N 436.571 4.856 0 1 IJAF CCCCCC(=O)N1C[C@@H](n2cc(-c3ccc(F)cc3)nn2)[C@@H](O)C[C@@H]1c1ccccc1 72136467 YHHDQFXDFSRTRW-SMIHKQSGSA-N 436.531 4.540 0 1 IJAF COc1cc2nc(N3CCc4ccccc4C3)nc(NCc3cccs3)c2cc1OC 82119706 AKOUFABKNJZZRR-UHFFFAOYSA-N 432.549 4.883 0 1 IJAF COc1ccccc1CCNc1ncc(C(=O)N[C@H]2CCCC[C@@H]2C)c(-c2ccco2)n1 82142135 FBBGVKOEIXSZQB-PXNSSMCTSA-N 434.540 4.708 0 1 IJAF CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@]23Cc4ccc(O)cc4[C@@]2(CCN(CC2CC2)C3)C1 101503969 MLGNFOAOQAXJRD-USRCITPCSA-N 446.591 4.606 0 1 IJAF CCC1(CC)C[C@@H](NC(=O)Nc2cccc3c2CNC(=O)N3C)c2ccc(F)cc2O1 144397107 FGFPKDLVYKEYDM-GOSISDBHSA-N 426.492 4.689 0 1 IJAF CC[S@](=O)(Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1)=NC#N 206895602 QEYANDLEJXFZFA-HKBQPEDESA-N 443.479 4.643 0 1 IJAF Nc1cnc(-c2ccc(-c3ccc(C(F)(F)F)cc3-c3cnc(N)nc3)cc2F)cn1 224714929 GKNWJHNUTDMCGO-UHFFFAOYSA-N 426.377 4.590 0 1 IJAF O=C(Nc1ccc2c(c1)O[C@H](C(=O)O)CN2)c1ccc(OCCCCc2ccccc2)cc1 299839066 XECLZFPGQBDBIY-DEOSSOPVSA-N 446.503 4.598 0 1 IJAF CC(=O)N[C@H](Cc1nc2ccc(OC(F)(F)F)cc2[nH]1)c1ccc(Br)cc1 586984623 HSBORQRQAUCMFH-OAHLLOKOSA-N 442.235 4.644 0 1 IJAF Nc1ncc(-c2nc3cc(Br)c(F)c(F)c3[nH]2)c(-c2ccccc2Cl)n1 587060325 ARMPRKPGEOUOGM-UHFFFAOYSA-N 436.647 4.963 0 1 IJAF Cc1csc([C@](O)(Cc2nc3ccc(OCc4ccccc4)cc3[nH]2)C(F)(F)F)n1 587092660 ADYRJKXRLIBFDD-HXUWFJFHSA-N 433.455 4.899 0 1 IJAF CC(C)CCOc1cc2nc([C@@H](C)NC(=O)CC(F)(F)F)[nH]c2cc1Br 587094229 NMEGWBIEWHETED-SNVBAGLBSA-N 436.272 4.880 0 1 IJAF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587224268 HRHRECYBXVMFRH-SNVBAGLBSA-N 431.336 4.684 0 1 IJAF CC(C)Cn1cc([C@]2(C(F)F)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cn1 587331138 PIBFSXPRIOXKJT-OFNKIYASSA-N 430.426 4.903 0 1 IJAF C[C@]1(CC(=O)NC2CCCCCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587333002 HCJQCBASQSYBEV-UKILVPOCSA-N 425.500 4.878 0 1 IJAF O=C(N[C@@H]1CC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1)OCc1ccccc1 587337078 OJJCFOZGMQHCRL-JQYIIUTOSA-N 447.462 4.718 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2-c2nn(Cc3ccon3)c3cccc1c23 587392921 XPBKXLINNSXIST-HHHXNRCGSA-N 448.482 4.853 0 1 IJAF COc1cc2c3c(c1)O[C@]1(CCCc4c1n(C)c1ccc(Br)cc41)[C@@H](C2)C3=O 587416463 BNQKKCXYNKXJRJ-GAJHUEQPSA-N 438.321 4.929 0 1 IJAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)c1ccccc1O[C@@H]2c1ccc(O)cc1 587536961 ZLKFCQVEVNFDGN-SXOMAYOGSA-N 426.468 4.992 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccn2cc(Br)nc12 587543728 IUZLKEWTHMVELT-YLJYHZDGSA-N 437.249 4.505 0 1 IJAF C[C@@]1(c2ncc(Br)cc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569127 OZAXSKRXQYDRLD-OXJNMPFZSA-N 430.229 4.566 0 1 IJAF CN(C)CCn1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587575235 DXWIOMHWKWGUEW-BVAGGSTKSA-N 428.488 4.611 0 1 IJAF CCOC(=O)[C@H](CC)[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587593929 GCHWZVPSLHHOQR-NDIWIEOSSA-N 432.472 4.839 0 1 IJAF Cc1ccc(OCC(=O)O)c2c1[C@H](C)C[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587596248 QBDFPWRKGMRMQC-NQQGWXOOSA-N 446.455 4.528 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](C(=O)c2cccc(Br)c2)N1 587675621 AMQOCLDVZQHORQ-XXFAHNHDSA-N 427.111 4.809 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(C(F)(F)F)nc3sccn23)N1 587717918 HHPWJVMRZAZNNB-JMCQJSRRSA-N 434.256 4.940 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1cccc(N)c12 587748139 UYTRFWLIMWZDKR-MYODQAERSA-N 437.312 4.541 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@]2(C)CCN(C(=O)OC(C)(C)C)C2)N1 587759325 FVNRLXYPJZJZES-WYAVIUHXSA-N 427.358 4.811 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H]2CCN(C(=O)OCc3ccccc3)C2)N1 587762898 VCRBBQGIWOWLHA-IVZHQMGZSA-N 447.348 4.822 0 1 IJAF CC(C)CCN1C(=O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587764662 AQDFCILTWMRGGQ-JLCFBVMHSA-N 431.349 4.759 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H]3CC[C@H]2CN3C(=O)OC(C)(C)C)N1 587775862 VFGNLYSGRSMNIL-GIOMHKERSA-N 439.369 4.737 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1ccc(O)cc12 587833285 MSPQUCVTIVEWAX-DAOPMYJZSA-N 438.296 4.664 0 1 IJAF CCOC(=O)C(=C1SCS1)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587857214 PSIAIXCZSWAWNS-XLFHBGCDSA-N 432.380 4.550 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Cc1cccc(C(F)(F)F)c1 587868762 RVLANDBQVFWZMR-UHFFFAOYSA-N 429.320 4.874 0 1 IJAF CCOc1ncccc1[C@@H]1c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963852272 CBFXPKNAKRMWKL-DYESRHJHSA-N 426.513 4.515 0 1 IJAF Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4[C@H](C)CC(=O)C[C@H]4C)cn3)n2)s1 1772643770 DPUZQHDPUMFPHB-VXGBXAGGSA-N 441.582 4.604 0 1 IJAF O=C1CN(C2CCCC2)[C@H](c2ccccc2)c2cc(I)ccc2N1 1911582054 ZZIZXDHFJZGCMH-HXUWFJFHSA-N 432.305 4.577 0 1 IJAF Cc1c(C(=O)Nc2ccccc2F)sc2ncnc(N3CCN(c4ccccc4)CC3)c12 2931351 BHGFZGTYGJDART-UHFFFAOYSA-N 447.539 4.718 0 1 IJAF Cc1[nH]c(C)c(-c2ccc(Oc3ccc([S@@](C)=O)cc3)cc2)c(=O)c1Br 3801196 JRRTVUXKLILSCG-SANMLTNESA-N 432.339 4.951 0 1 IJAF C[C@@H]1CN(c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)C[C@@H](C)N1 13611173 UGRVOQTWOUGIQD-QZTJIDSGSA-N 445.519 4.616 0 1 IJAF COc1cc2c(cc1Br)CCN(CCCCN(C)C)C[C@H]2c1ccccc1 13743893 HXQUNKIFYHBJDP-NRFANRHFSA-N 431.418 4.790 0 1 IJAF COc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@H](N(C)C)c3ccccc32)cc1 13758043 DLZVHVLNGKHMAT-QHCPKHFHSA-N 443.547 4.991 0 1 IJAF Cc1ccccc1C(c1ccccc1C)N1CCC2(CC1)C(=O)NCN2c1ccccc1 28886179 KSPKRQXUKZRGJM-UHFFFAOYSA-N 425.576 4.821 0 1 IJAF C[C@]1(Cc2ccc(Br)cc2)NC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O 35028333 FXUMGHSXHJBQLB-QGZVFWFLSA-N 428.113 4.814 0 1 IJAF Cn1cnc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c1 35951786 PECLKWGUHAWPOK-UHFFFAOYSA-N 428.584 4.583 0 1 IJAF O=c1c2cc(O)ccc2ccn1CCCCN1CCN(c2cccc3sccc23)CC1 39830041 RHGQBJJYWPWFSG-UHFFFAOYSA-N 433.577 4.524 0 1 IJAF CCO[C@@H](Cc1ccc(OCCN2CC=C(c3ccc(Cl)cc3)CC2)cc1)C(=O)O 40404981 SBLZEXLDNURADT-QHCPKHFHSA-N 429.944 4.540 0 1 IJAF O=C(CNC(=O)c1ccc(F)cc1)NC[C@@H]1c2ccccc2Sc2ccc(Cl)cc21 40406324 QLHPJXQAKQNIOE-LJQANCHMSA-N 440.927 4.622 0 1 IJAF CC(=O)CN1CN(c2ccccc2)C2(CCN([C@@H]3CCC(C)(C)c4ccccc43)CC2)C1=O 40891700 SFJKZKRGYFETAG-RUZDIDTESA-N 445.607 4.529 0 1 IJAF CCc1ccccc1Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3ccccc3)c2)n1 45288590 PDGBJOHNOOKHMI-HSZRJFAPSA-N 441.535 4.550 0 1 IJAF CC(C)(C)c1ccc(CCC(=O)NCc2cc(F)c(NS(C)(=O)=O)c(C3CC3)c2)cc1 45350130 REJIDSXZEBXRNG-UHFFFAOYSA-N 446.588 4.621 0 1 IJAF Cc1ncsc1C(=O)N(Cc1cc(=O)n(C)c2c(F)cccc12)c1cccc(Cl)c1 45498697 LLLQBCDFJKRNTI-UHFFFAOYSA-N 441.915 4.943 0 1 IJAF COc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc4c(c3)CCNC4)nc12 96169840 UBKZBHKUADPBKN-UHFFFAOYSA-N 439.441 4.813 0 1 IJAF COc1cccc2c(C(=O)N[C@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)c(C)n(CCN3CCCC3)c12 169322967 JNOBXWYKDSWKHL-KAZGAHJFSA-N 437.628 4.999 0 1 IJAF CSc1ccc(N2C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]2c2ccccc2OC(C)C)cc1 169696311 APNKHTLONHFLJS-NHCUHLMSSA-N 425.550 4.694 0 1 IJAF Cc1cc(Oc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)ccc1S(C)(=O)=O 224545186 XOCLSKTWCRLGAK-UHFFFAOYSA-N 427.501 4.637 0 1 IJAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 586915360 DFMDRCGSFHHVRL-KZULUSFZSA-N 425.357 4.828 0 1 IJAF O=S(=O)(c1cc(-c2nc3ccc(F)c(F)c3[nH]2)ccc1Cl)N1CCc2ccccc21 586956384 JBNKJOZQVXPWOF-UHFFFAOYSA-N 445.878 4.913 0 1 IJAF O=C(O)c1ccccc1NCCNc1ccccc1-c1nc2cc3c(cc2[nH]1)OCCCO3 587231616 SLGIFSJOXGFRTD-UHFFFAOYSA-N 444.491 4.613 0 1 IJAF CC(C)(C)OC(=O)[C@@]1(C2=COCCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587361488 ZAYHCHOWSLLKEI-OFVILXPXSA-N 440.467 4.665 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(C(F)(F)F)cc1I)O2 587388045 ZOIYBVZJWWIFBY-OAHLLOKOSA-N 447.194 4.907 0 1 IJAF COC(=O)Nc1nc2ccc([C@@]3(c4ccccc4)CC(=O)c4cc(C)cc(N)c4O3)cc2[nH]1 587395732 GYYATEPKZBXRMM-VWLOTQADSA-N 442.475 4.541 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1cc(OC(F)(F)F)ccc1Br)[C@@H](C2)C3=O 587424495 ZHKLFOYASLZBQN-SJCJKPOMSA-N 429.188 4.845 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cnc(Cl)cc1Br 587539843 KEITXFRZFNXZBN-APWZRJJASA-N 432.657 4.906 0 1 IJAF CCOC(=O)c1c(-c2ccc(Br)c(OC)c2F)[nH]c2c(C(=O)O)cccc12 587637630 MBIMTJRMDQFDEQ-UHFFFAOYSA-N 436.233 4.620 0 1 IJAF O=C(c1cccc(COc2ccc(F)cc2F)c1)n1ncc2ccc(Cl)cc2c1=O 587651680 NXPVRLWMKATZPH-UHFFFAOYSA-N 426.806 4.596 0 1 IJAF CCOc1ccc(-c2nn(Cc3ccc(OC)cc3)c(=O)c3ccccc23)cc1OCC 587669447 NDMOXGFXSGBXBM-UHFFFAOYSA-N 430.504 4.918 0 1 IJAF Cc1cc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)ncc1Br 587682242 KNAPUEBDKHMFTQ-BTDLBPIBSA-N 428.143 4.852 0 1 IJAF CC(=O)Nc1cccc(C(=O)C[C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587740814 FPEVMMUSAXGKMI-GTJPDFRWSA-N 433.321 4.569 0 1 IJAF CC(C)CCN1C(=O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587764664 AQDFCILTWMRGGQ-PEBXRYMYSA-N 431.349 4.759 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC[C@H]3CN(Cc4ccccc4)C[C@@H]32)N1 587777204 ZQSCDUUHOYZFLQ-LPSTTYAQSA-N 429.377 4.860 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cc(C2CC2)cc(C2CC2)n1 587867498 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4.912 0 1 IJAF Cc1ccc(Nc2c(C(N)=O)cnc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc23)cc1C 28960657 QUJDTMYFVHUEHK-UHFFFAOYSA-N 445.544 4.765 0 1 IJAF Cc1nnc(C(C)C)n1C1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1 32024857 XRINECGRTXQARS-NPZNXQLHSA-N 449.643 4.926 0 1 IJAF Cc1ccc(CN2C[C@]3(CC(C)(C)Oc4ccc(Br)cc43)OCC2=O)cc1 40860395 PILYOTRTILRYIQ-QFIPXVFZSA-N 430.342 4.573 0 1 IJAF COC[C@@H](Cc1ccccc1)NC(=O)c1cnc2c(-c3ccc(C(C)C)cc3)cnn2c1C 40950493 CKMVPHVWDXGMBF-HSZRJFAPSA-N 442.563 4.816 0 1 IJAF CC(=O)Nc1ccc(S(=O)(=O)Nc2sccc2-c2nc3ccccc3s2)cc1 43013778 ODQGWSGUWHYYIZ-UHFFFAOYSA-N 429.548 4.784 0 1 IJAF COCCCNC(=O)c1cnc(N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)nc1-c1ccccc1F 82150582 KXXWHQXYWNBNOC-MNDZRTMASA-N 440.563 4.532 0 1 IJAF COc1ccc(Cl)c(N(CCNC(C)C)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1 204168422 PJULDAZFBKZYLU-UHFFFAOYSA-N 436.947 4.818 0 1 IJAF C[C@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)cccc1Cl 218093942 ALEALKPMZGZYBQ-ZDUSSCGKSA-N 432.355 4.899 0 1 IJAF C/C=C(\C)C(=O)O[C@H]1C=C(C(=O)O)[C@H](CCC2=CCOC2=O)[C@@]2(C)CCCC(C)(C)[C@H]12 238774063 QCMHMJHNLYAUIH-GCFUREHHSA-N 430.541 4.601 0 1 IJAF N[C@H](Cc1cccc(Br)c1)c1nc2cc(Br)cc(Cl)c2[nH]1 586984246 PCDGIBXCPQOILX-GFCCVEGCSA-N 429.543 4.984 0 1 IJAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3cc(F)cc(C(=O)O)c3[nH]1)N2 587030732 HRMJLFFEMDQJLZ-CVSYOPMASA-N 432.502 4.527 0 1 IJAF Oc1nc(NCc2ccccc2)c2nc([C@H]3CCCN3Cc3ccc(Cl)cc3)nc-2[nH]1 587074645 BUPQFSCXHLBFSM-GOSISDBHSA-N 434.931 4.613 0 1 IJAF CN(C)S(=O)(=O)c1cccc2nc(-c3sc(-c4ccccc4)nc3C(F)F)[nH]c12 587128444 NEFVHGVOHNZGAO-UHFFFAOYSA-N 434.493 4.541 0 1 IJAF C[C@]1(c2ccccc2N2CCOC2=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338143 CLGXKGUSGAMJNH-WIOPSUGQSA-N 433.435 4.762 0 1 IJAF COc1cc2c3c(c1)O[C@](c1cc(Cl)ccc1N)(c1c(F)cccc1F)[C@@H](C2)C3=O 587424838 VZQRUGPIKYPLRR-WNSKOXEYSA-N 427.834 4.900 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(OCC(=O)N3CCCCC3)cc1)CC2=O 587478035 ZJOAYNOJJAMZAD-AREMUKBSSA-N 437.536 4.617 0 1 IJAF C[C@@]1(c2ccc(O)c(I)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587508459 WACQLSNPIQZXGT-FQEVSTJZSA-N 434.273 4.756 0 1 IJAF CCN(CC)c1ccc(-c2nn(C(=O)Cc3ccsc3)c(=O)c3ccccc23)c(O)c1 587668584 BNPGNXGPZWVJQO-UHFFFAOYSA-N 433.533 4.560 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Br)cc3c2OCC3)N1 587677290 HUCYDEJPBRDPLH-VVVCHXIZSA-N 441.138 4.909 0 1 IJAF COc1cccc(C(=O)C[C@]2(C(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587719812 LTOADFJYXNBMAL-YBTHPKLGSA-N 442.275 4.864 0 1 IJAF COc1ccccc1[C@@]1(CC(=O)C(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587721808 QBZUACVTWLHYOS-BIBXISHDSA-N 442.275 4.599 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](C2(F)CCN(C(=O)OC(C)(C)C)CC2)N1 587723929 ZQDHLJHGFICQES-YVEFUNNKSA-N 445.348 4.903 0 1 IJAF Cc1ccc([C@]2(CCn3ccnc3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587753808 JOXRQOMFWJRCBI-ZHRRBRCNSA-N 428.349 4.961 0 1 IJAF Cc1ccc([C@@]2(c3c[nH]c(C(=O)O)c3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587791287 LFIHYHAHTXZHPW-DMZKTXOQSA-N 443.316 4.749 0 1 IJAF CCCCNc1nc(C)c([C@@]2(C)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)s1 962695971 DWRXRJBJQIMKBR-KXBFYZLASA-N 445.482 4.684 0 1 IJAF Fc1cccc2c1CCN([C@H]1CCSC1)[C@H]2c1n[nH]c2cc(Br)ccc12 962714520 PCACIQHKPQDZMF-RNODOKPDSA-N 432.362 4.918 0 1 IJAF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2cccc(-c3ccc(F)cc3)n2)N1 962714533 PCMGERLBOCFNIT-UXHICEINSA-N 434.364 4.734 0 1 IJAF Cc1ccc(NCC[C@]2(c3ccc4c(c3)OCO4)NCCc3c(C(=O)O)cccc32)cc1C 963125760 TYOGFGZYXUOWEY-HHHXNRCGSA-N 444.531 4.622 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]21C=CN(Cc2ccccc2)C(C(F)(F)F)=C1 963637445 SHNJJLJQZPETBZ-QMHKHESXSA-N 430.470 4.909 0 1 IJAF O=C(c1cn(-c2ccc(C(F)(F)F)cc2)nn1)c1c(-c2ccccc2)nc2sccn12 1857618317 LIBOWHOYJQWDLY-UHFFFAOYSA-N 439.422 4.893 0 1 IJAF COc1cccc([C@@H]2C3=C(Oc4ccc(C[C@H](N)CO)cc42)c2ccccc2OC3(C)C)c1 1857756594 VGYLLKGOKIXNDC-DFBJGRDBSA-N 443.543 4.664 0 1 IJAF CN(C)C1=N[C@H](c2ccc3cc(OCc4ccc(Cl)cc4Cl)ccc3c2)NC(=N)N1 1857758151 USBJKPOKRBAQTR-HXUWFJFHSA-N 442.350 4.769 0 1 IJAF COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(C(C)(C)C)cc2)CC1 13526291 MTGUKBVSRDTGQB-DTQAZKPQSA-N 449.639 4.725 0 1 IJAF O=c1nc(Nc2ccccc2)[nH]c2c1ncn2CCCCN1CCCC[C@H]1c1ccccc1 13644950 HNBKFHFBSZEYKX-QFIPXVFZSA-N 442.567 4.871 0 1 IJAF CCCN(C(=O)[C@@H](C)C1(O)CCN(CCc2ccccc2Cl)CC1)C1CCCCC1 27554099 YQMGWVMDBGXDSH-HXUWFJFHSA-N 435.052 4.917 0 1 IJAF Cc1c[nH]c2ncnc(N[C@H](C)c3nc4cccc(C)c4c(=O)n3-c3cccc(F)c3)c12 38253894 ZWCUNRDFHRJPJI-OAHLLOKOSA-N 428.471 4.586 0 1 IJAF N[C@@H](CNC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl)Cc1ccccc1 40845054 HVFMCOZNQUGGRT-GOSISDBHSA-N 428.363 4.966 0 1 IJAF COc1ccccc1NC(=O)N1CCC(c2nc(-c3cnc4ccccc4c3)no2)CC1 72180866 ZZXCJNDYPTUZGW-UHFFFAOYSA-N 429.480 4.705 0 1 IJAF COc1cc2nc(NC[C@@H]3CCCO3)nc(NCCCCc3ccccc3)c2cc1OC 82129917 PEGUBVDPPFOSOX-IBGZPJMESA-N 436.556 4.673 0 1 IJAF CCCSc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1 95574582 PKLLEPPMXZIQLS-UHFFFAOYSA-N 439.581 4.627 0 1 IJAF CCCN(CCC)C(=O)c1cccc(C(=O)N[C@H](CCNC(C)C)Cc2ccccc2)c1 95587362 DMOULVLUIUVWGP-RUZDIDTESA-N 437.628 4.678 0 1 IJAF COc1cccc(-c2c(Cc3ccc(/C=C/C(=O)O)cc3)c3ccc(O)cc3oc2=O)c1 299852875 YSRBGDXECCKJDL-FMIVXFBMSA-N 428.440 4.863 0 1 IJAF Cc1cc(Br)c2[nH]c(CSc3nnc(-c4ccc5c(c4)OCO5)o3)nc2c1 586969404 KHXLISQEFPBVMP-UHFFFAOYSA-N 445.298 4.705 0 1 IJAF CCCn1cnc2cc(-c3nc4ccc(C(=O)OC)c(OC)c4[nH]3)cc(Br)c21 587004640 XADJQDNMOCLAQK-UHFFFAOYSA-N 443.301 4.547 0 1 IJAF CC(C)(C)OC(=O)N[C@H](Cc1nc2cc3c(cc2[nH]1)OCCO3)c1cccc(Cl)c1 587072453 XGHMUEOILAAIIG-OAHLLOKOSA-N 429.904 4.796 0 1 IJAF FC(F)(F)Sc1ccc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c2c1 587114035 YRCCHTVTUILDSY-UHFFFAOYSA-N 444.364 4.895 0 1 IJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H]4C[C@H]4c4cccc(F)c4)[nH]c3c2)cc1 587162275 ISKPKOZSIRRTBB-PMACEKPBSA-N 437.496 4.783 0 1 IJAF Cc1c(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc(-c2ccc(F)cc2)n1C 587166622 XXJGNVHYLHXHIH-UHFFFAOYSA-N 428.471 4.742 0 1 IJAF Fc1cc2c(c(Cc3nc4cc(C(F)(F)F)cc(Br)c4[nH]3)c1)OCOC2 587172201 ZKFSINVLRDFPAQ-UHFFFAOYSA-N 431.183 4.941 0 1 IJAF CNC(=O)c1cccc(-c2cccc(Cc3nc4[nH]c(Cl)nc(C(F)(F)F)c-4n3)c2)c1 587232401 TUNSMRLLPZHBMV-UHFFFAOYSA-N 445.832 4.594 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1ccc(OC(=O)Nc4ccccc4)c(OC)c1)[C@@H](C2)C3=O 587433226 PAVKWPFROSGUAL-MHECFPHRSA-N 431.444 4.803 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1ccc(S(=O)(=O)c4ccc(Cl)cc4)cc1)[C@@H](C2)C3=O 587450715 UKGLBALJLGKZOY-WMZHIEFXSA-N 440.904 4.670 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(N3CCOCC3)cc1Br)CC2=O 587457384 XWISBYUYHXKHQW-NRFANRHFSA-N 446.341 4.650 0 1 IJAF CN(C)/C=C1\C[C@H](NC(=O)OC(C)(C)C)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587514954 YSGJOEHWZFMAKI-PIEXLZIOSA-N 440.584 4.792 0 1 IJAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4c5cc6c(O)nc(O)nc6nc5CC[C@]4(C)[C@H]3CC[C@@]12C 587562411 ZNUVYBKJBOXQDW-KEPBMSTJSA-N 435.568 4.914 0 1 IJAF C[C@@]1(CCc2ccc(OCCC(=O)O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587597513 QSDGPVOUGHXWGO-OZXSUGGESA-N 448.471 4.599 0 1 IJAF CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1COC(C)=O 587598311 SZWBDSGADNXGBI-RCZVLFRGSA-N 434.444 4.557 0 1 IJAF COc1cccc([C@]2(C[C@@H]3CCCO3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587614305 BYKXJZVPAFVEFS-CNPGNWEMSA-N 432.472 4.827 0 1 IJAF Cc1cc(Br)cnc1-n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587653486 IFFUWSMIICVBRI-UHFFFAOYSA-N 428.236 4.797 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCNc3c(Br)cccc32)N1 587683798 PDSYWICNGRULDB-MLCYQJTMSA-N 440.154 4.944 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C2=COCC2)(C(F)(F)Br)N1 587702643 DSNQCZULOWRAFT-RTHLEPHNSA-N 441.085 4.610 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Cl)cc2)(c2cnccn2)N1 587705577 YTUXTXGZWGIMJI-MPBGBICISA-N 432.724 4.858 0 1 IJAF CC(=O)[C@]1(c2ccc(C(F)(F)F)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587712840 LXOGRZVZLPZDHC-MLCYQJTMSA-N 430.239 4.974 0 1 IJAF Cc1nn(C)c(C)c1[C@@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587759387 SVYGGTWSVCICFW-XMHCIUCPSA-N 428.349 4.765 0 1 IJAF COc1ccc(-c2cc(O)n(C[C@H](c3cccc(Br)c3)N(C)C)c2O)cc1 587941318 UFTWXYVFRVIKSO-LJQANCHMSA-N 431.330 4.640 0 1 IJAF CO[C@H](C)COC1CCC(c2nc3c(Br)cnc(Br)c3[nH]2)CC1 587952497 SDHBBUZBPMCVCJ-KPPDAEKUSA-N 447.171 4.561 0 1 IJAF C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2 618004617 PZNPHSFXILSZTM-XAEGDZCNSA-N 432.645 4.765 0 1 IJAF COCCCN1CCc2ccc(OC)cc2[C@@]1(C[C@@H](C)CC(=O)O)c1ccc(F)c(C)c1 961316877 CYRHMQWENALZAL-HFJWLAOPSA-N 443.559 4.782 0 1 IJAF CCOC(=O)c1ccc([C@]2(C(F)(F)F)c3cc(OC)c(OC)cc3C[C@H](C)N2C)cc1 962636874 NNPLGPBCIJXVTP-RCDICMHDSA-N 437.458 4.563 0 1 IJAF COc1ccc(OCc2ccc([C@@H]3N[C@@H](C(=O)C(F)(F)F)Cc4ccccc43)o2)cc1 962713149 PJLQSYIWWDSKJL-TZIWHRDSSA-N 431.410 4.602 0 1 IJAF CC(C)n1ncc2cc([C@H]3NCC4(CCOCC4)c4cccc(C(F)(F)F)c43)cnc21 962958779 OZCBIDBLYFSMJV-HXUWFJFHSA-N 430.474 4.772 0 1 IJAF CC(C)(C)OC(=O)NCCOc1cccc([C@H]2c3ccc(F)cc3C[C@H]3CCCN23)c1 963088326 DUVWFXPRKGNXIS-OFNKIYASSA-N 426.532 4.839 0 1 IJAF COc1ccccc1Cn1cnc2sc3c(c2c1=O)CC[C@H](NCC1CCCCC1)C3 1772637019 QLUQXASYPDHDNG-IBGZPJMESA-N 437.609 4.542 0 1 IJAF Cc1nn(-c2ccccc2)c(-n2ccnc2)c1[C@H]1CC(c2ccc(Br)cc2)=NO1 1857543307 GYCIELBSOWIPGM-HXUWFJFHSA-N 448.324 4.995 0 1 IJAF CCOc1cccc(-c2onc(-c3ccccc3F)c2C(=O)N[C@H](CO)[C@@H](C)CC)c1 775190 BOONWRKRTIRURO-MGPUTAFESA-N 426.488 4.683 0 1 IJAF O=c1oc(Nc2ccccc2I)nc2cc(C(F)(F)F)ccc12 1485518 PBKSJCYTPFAFGU-UHFFFAOYSA-N 432.139 4.555 0 1 IJAF C[C@H]1CCC[C@@H](C)N1CCCCCN1C(=O)[C@H](c2cccc(C(=N)N)c2)Oc2ccccc21 3981732 OQIVOCNUKJDXKR-DFIYOIEZSA-N 448.611 4.871 0 1 IJAF O=C(c1ccc(OCc2ccccc2)cc1)N(CCc1cccc(Cl)c1)[C@H]1CCNC1 28823635 DSMOSSPRJOLACS-DEOSSOPVSA-N 434.967 4.966 0 1 IJAF Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccc(Cl)cc1 38335063 DFTFCGBEORNTBO-UHFFFAOYSA-N 435.705 4.933 0 1 IJAF COc1cccc(CN2CCO[C@@]3(C2)CC(C)(C)Oc2ccc(Br)cc23)c1 40380493 LZOKTHFWRLBESP-JOCHJYFZSA-N 432.358 4.747 0 1 IJAF CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NCCCCN)nc21 45290754 RAFBMJCGXRZMNF-UHFFFAOYSA-N 429.572 4.837 0 1 IJAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](COc3ccc(F)c(C)c3)CCC[C@H]2C)c1 68205303 OITUCHMEBOXSHW-WOJBJXKFSA-N 436.531 4.733 0 1 IJAF COc1ccccc1NC(=O)N1CCC(c2nc(-c3cc4ccccc4cn3)no2)CC1 72180723 ZXSJKFQUKOHAAN-UHFFFAOYSA-N 429.480 4.705 0 1 IJAF CCCc1nc2c(NCc3cccc(C(F)(F)F)c3)ncnc2n1CC[C@H]1CCCN1C 82179022 UTIWAGNIGIIXIV-GOSISDBHSA-N 446.521 4.894 0 1 IJAF CN1CCC[C@H]1CCn1c(-c2ccccc2)nc2c(NCCc3ccccc3F)ncnc21 82180569 OKTALBZKJMZOKJ-NRFANRHFSA-N 444.558 4.771 0 1 IJAF O=C(CCCCCCCCCCCCc1ccc2c(c1)OCO2)[C@H]1C(=O)CC[C@@H](O)C1=O 85881567 ZPUDKJGXPWYQAX-RDGATRHJSA-N 444.568 4.727 0 1 IJAF biogenic COc1ccccc1NC(=O)N1CC[C@@H]2[C@H]1c1cc(-c3ccccc3)ccc1N(C)[C@@H]2CO 95877468 JBRSPJMXPHBAEF-KHMOSXFSSA-N 443.547 4.768 0 1 IJAF CN(CCC=C(c1ccccc1)c1ccccc1)[C@@H](CCO)C(=O)NCc1ccccc1 96915155 QHHLOQUILWIHPD-MHZLTWQESA-N 428.576 4.508 0 1 IJAF COc1cccc2c1O[C@]1(C)C[C@@H]2N(C(=O)c2ccco2)C(=S)N1c1ccc(F)cc1 100033579 AQNDFPLIDGOEOB-GAJHUEQPSA-N 438.480 4.915 0 1 IJAF C[C@@](O)(c1ccccc1)c1ccc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)cc1Cl 100619178 BROASUYBXBIXQX-VFRFXQOFSA-N 448.954 4.516 0 1 IJAF COC(=O)c1nc2n(n1)[C@@H](c1cccc(Cl)c1)/C(=C(\O)OC1CCCCC1)C(C)=N2 103938652 JPLKAZNVLJSIFA-PJCCXHTNSA-N 430.892 4.532 0 1 IJAF O=C(Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)c1cc(C(F)(F)F)ccc1F 142464599 AGYAKUBGZFTGRZ-UHFFFAOYSA-N 445.416 4.650 0 1 IJAF CCOC(=O)c1ccc2c(c1)nc(-c1ccc(Cl)cc1)n2CCCN1CCCC1=O 169353534 HCQMNVQVYJFJAQ-UHFFFAOYSA-N 425.916 4.546 0 1 IJAF O=C(NCc1ccno1)c1csc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)n1 169710737 JPWSFHHEJZJZBH-FQEVSTJZSA-N 433.489 4.920 0 1 IJAF O=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(ncn2-c2ccccn2)[C@H]1CF 218359803 XLSLTIYEVGLQTH-OAHLLOKOSA-N 438.812 4.649 0 1 IJAF C[C@@H]1c2nnn(-c3ccc(F)cc3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl 218476460 XLZGCNKHCRIVJC-LLVKDONJSA-N 438.812 4.838 0 1 IJAF C/C=C(\C)C(=O)O[C@@H]1c2c(C)coc2C[C@H]2CC[C@H](OC(=O)C=C(C)C)[C@H](C(=O)O)[C@@]12C 238779840 PLKXEAMWXHMZJS-BVMMUAHDSA-N 444.524 4.690 0 1 IJAF O=S(=O)(CCc1nc2ccc(OCc3ccccc3)cc2[nH]1)c1ccc2c(c1)CCC2 586921584 FDLRLBRKMQEIIG-UHFFFAOYSA-N 432.545 4.647 0 1 IJAF CC(C)(C)c1ccc2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c2c1 586951522 XCUYIJMZPYTAEE-UHFFFAOYSA-N 426.586 4.793 0 1 IJAF O=C(O)CCOc1ccc(CCc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1 586990512 YJFGCRTXWOMZLU-UHFFFAOYSA-N 439.467 4.791 0 1 IJAF CN(C)[C@@H](c1ccc(F)cc1)c1nc2cc(Br)c(Br)cc2[nH]1 587164618 YAIWEAQGGFHTMY-HNNXBMFYSA-N 427.115 4.878 0 1 IJAF Fc1ccc(-c2cn3c(Cc4nc5cc6c(cc5[nH]4)OC(F)(F)O6)csc3n2)cc1 587166042 LGMKNMQKUIYYOE-UHFFFAOYSA-N 428.395 4.991 0 1 IJAF Cc1c(Br)cnc2[nH]c([C@H](c3ccccc3)N(C)C(=O)OC(C)(C)C)nc12 587192615 WXRPJSVYERLFPI-INIZCTEOSA-N 431.334 4.985 0 1 IJAF CC(C)(C)OC(=O)N[C@@H]1CCC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587338008 QDWZSDBCHHSZRR-NMMYMHLASA-N 427.472 4.706 0 1 IJAF COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC(=O)Nc1ccc(C)cc1 587388702 FYVZMQBWVIUFPR-HSZRJFAPSA-N 446.503 4.618 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1ccccc1OCCN1C[C@H](C)O[C@@H](C)C1)CC2=O 587482015 YQNKZNIENKREAK-RPPIVITFSA-N 439.552 4.539 0 1 IJAF Cc1cnc(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c(Br)c1 587653759 KITLFKBJNSXZNL-UHFFFAOYSA-N 428.236 4.797 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(NC(=O)NC3CC3)cc2)N1 587744614 RZRYYDSAQJWFPV-GTJPDFRWSA-N 432.337 4.670 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2C(c2ccc(O)cc2)(c2ccc(O)cc2)N1 587830960 GOWKTAFBWFZPFF-CYBMUJFWSA-N 428.301 4.826 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(C(=O)C3CCOCC3)c2)N1 587833495 GPAATFBKSJGBAL-ASSNKEHSSA-N 432.333 4.821 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2cccc(C=O)c2)(C2CCOCC2)N1 587837063 ZDMAAJRSOXKTRR-PEBXRYMYSA-N 432.333 4.605 0 1 IJAF O=C(C[C@@]1(c2ccccc2)c2cccc(F)c2CCN1[C@@H]1CCSC1)Nc1cccnc1 962717946 RDWANKLHMCTFQR-QFQXNSOFSA-N 447.579 4.857 0 1 IJAF COc1cccc2cc3c(nc12)[C@H](C[C@H]1CC[C@H](NC(=O)OC(C)(C)C)CC1)NCC3 963050800 DAHOYLOJRXQCFH-VDGAXYAQSA-N 425.573 4.904 0 1 IJAF CC(C)N(CCNC(=O)c1cccc(-c2cnc3ccc(-c4cccs4)nn23)c1)C(C)C 1857640996 REQDWWTZNFDUER-UHFFFAOYSA-N 447.608 4.973 0 1 IJAF CC[C@@H]1C=CC(=O)O[C@@H]1[C@H](C)C[C@H](C)[C@@H](O)C[C@@H](O)C=CC=Cc1cccc(O)c1Cl 2356570623 PYYRNYVESSAKJY-LKQGLPASSA-N 448.987 4.897 0 1 IJAF CC=C(C)C(=O)OCC1=CCC[C@H]2[C@@](C)(CCC3=CCOC3=O)[C@H](C)CC[C@]12C(=O)O 2356620348 OCFZXDSINAWITG-NZLNSGGTSA-N 430.541 4.603 0 1 IJAF CCOC(=O)CC(=O)Nc1ncnc2c1[C@@H](c1ccccc1)c1c(ccc3ccccc13)O2 36379120 FWBDHQIVHNXWEU-QFIPXVFZSA-N 439.471 4.807 0 3 IJAF O[C@@H]1CN(Cc2cccs2)[C@@H](c2ccccc2)C[C@H]1n1cc(-c2ccc(F)cc2)nn1 61923980 GKOCBPKFAWMLBJ-WXFUMESZSA-N 434.540 4.695 0 3 IJAF O=C(N[C@@H]1CCCC[C@@H]1O)c1c(-c2ccccc2F)noc1-c1ccc(F)cc1Cl 775010 FGZYFRKPCDHXDZ-MSOLQXFVSA-N 432.854 4.974 0 1 IJAF CCOc1cc2ncnc(Nc3cccc(-c4csc(C(=O)O)n4)c3)c2cc1OCC 13490783 RHSLAWKWZRBHIL-UHFFFAOYSA-N 436.493 4.993 0 1 IJAF CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1[nH]ncc1-c1ccccc1 13559132 GCECVVNNQAGVDQ-IBGZPJMESA-N 442.560 4.550 0 1 IJAF CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCC(C)(C)[C@@H]1SC(=O)c1ccccc1 27414317 QUMQORUHTNABBO-GBESFXJTSA-N 431.598 4.698 0 1 IJAF C[C@]12CC[C@H](SCCCN)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@@H]3COC(=O)C3)CC[C@]12O 27523814 LVRAHHPKVWTPRL-RKELBDFBSA-N 449.701 4.774 0 1 IJAF CN(C)c1nc2ccc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)cc2n1C 35801273 YMDKGGMAMAEFNG-UHFFFAOYSA-N 435.940 4.720 0 1 IJAF Cc1nnc(C(C)C)n1C1CCN([C@@H](C)C[C@H](NC(=O)C(C)C)c2ccccc2)CC1 40898565 PBDSIYPGNYKTOA-CVDCTZTESA-N 425.621 4.639 0 1 IJAF CC(C)=CC[C@H](Cc1c(O)cc(O)c2c1O[C@@H](c1c(O)cccc1O)CC2=O)C(C)(C)O 59775759 XSBKAPZUMVFRED-SPLOXXLWSA-N 442.508 4.501 0 1 IJAF biogenic CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@]1(O)[C@H](O)[C@@H]3O 72180301 XOUZTYUNBKJPDT-HTYANLOZSA-N 436.677 4.525 0 1 IJAF CN1CCC[C@H]1CCn1c(-c2ccccc2)nc2c(NCc3ccc(F)cc3)ncnc21 82185363 BRYGSSGHWZPPEN-NRFANRHFSA-N 430.531 4.729 0 1 IJAF CC(C)n1ccc2cc(S(=O)(=O)c3ccc4c(c3)c3c(n4C)C[C@H]4CC[C@H]3N4)ccc21 100632950 HXXHCSQSWMUQQH-DYESRHJHSA-N 433.577 4.896 0 1 IJAF O=C1[C@H]([C@H](O)c2ccc3c(c2)OC[C@H](c2ccccc2)O3)CCCN1Cc1ccccc1 103271808 HASCJCBYUFDHNV-HDYLNDSGSA-N 429.516 4.671 0 1 IJAF C[C@@]1(C(F)F)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)CC3)c2ccc(Cl)cc2O1 143491032 QQZDIHDOETVORL-IERDGZPVSA-N 435.858 4.894 0 1 IJAF CCC(=O)[C@H]1[C@@H](c2ccc3cc(I)ccc3c2)C[C@@H]2CC[C@@H]1N2C 169368021 HPOGLTQFYAJYLV-JTJHWIPRSA-N 433.333 4.990 0 1 IJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1ccc(Cl)cc1 299878719 JPFVQVLJKWOCFG-RSDNTHMSSA-N 431.916 4.745 0 1 IJAF CC(C)c1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)cc1 299880167 LUUCHGBTJYFPDB-CDNNERCOSA-N 440.971 4.975 0 1 IJAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3ccc(F)c(F)c3[nH]2)ccc1Cl 586963829 RGXLXEXOTJXBGX-UHFFFAOYSA-N 433.871 4.626 0 1 IJAF O=C1COc2cc3[nH]c(-c4cc(-c5ccco5)n(-c5cccc(Cl)c5)n4)nc3cc2N1 587068329 QUOPLMKZJBGMSH-UHFFFAOYSA-N 431.839 4.660 0 1 IJAF CC(C)(C)OC(=O)N1CC(O[C@H]2Cc3c2nc2cccc4c2c3-c2ccccc2C4=O)C1 587103927 CFIRIMGSRGNLJD-FQEVSTJZSA-N 428.488 4.679 0 1 IJAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)C[C@H](C)[C@H](C(=O)O)[C@@H]3C(=O)O)c1 587365903 KSDVALQJYBVYFH-OELQTJDKSA-N 431.444 4.718 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(NC(=O)OC(C)(C)C)ncc1Br)O2 587374562 ZAMAZBCAMJWYBU-INIZCTEOSA-N 448.317 4.788 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc(Br)cc(Br)c1N)O2 587379216 ZZXBXTRSKLDMOH-QGZVFWFLSA-N 440.135 4.565 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1c(C(=O)O)[nH]c3ccc(Br)cc13)CC2=O 587460688 VOVDBVPXCHSCMK-QGZVFWFLSA-N 444.281 4.993 0 1 IJAF C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587582144 KFDURELDUYTHPX-RNMIHPJCSA-N 439.508 4.758 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(OCCN2CCCC2)cc1 587593190 JYCKRLAXPCEHJN-JYFHCDHNSA-N 431.488 4.570 0 1 IJAF O=C(O)CC[C@@]1(c2ccc3c(c2)CCCC3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601558 DNLPXNZEIGGHNU-IGKIAQTJSA-N 444.483 4.993 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]c3cc(Br)cnc23)N1 587686052 SGYPNXGJPRHEML-QPFGOUBPSA-N 439.126 4.851 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)Nc2ccccc2)(C(F)(F)F)N1 587705052 KXNAWDVOLSOUTB-BBATYDOGSA-N 445.254 4.909 0 1 IJAF CCN(C)C(=O)Oc1cccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587740830 KRPZXXZZKIBNIU-YEJXKQKISA-N 435.337 4.836 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(OC3CCOCC3)cc2)N1 587832802 CYTQCEKSSLJCLZ-PEBXRYMYSA-N 434.349 4.944 0 1 IJAF COc1cccc(-c2cc(O)n(C[C@@H](c3cccc(Br)c3)N(C)C)c2O)c1 587939040 HDRVBUKKUYPHMY-IBGZPJMESA-N 431.330 4.640 0 1 IJAF O=C(O)c1cc([C@@]2(C3CCCCC3)NC3(CC3)Cc3ccc(Br)cc32)c[nH]1 961616116 QXDABKVXOFRROL-JOCHJYFZSA-N 429.358 4.978 0 1 IJAF COc1cc2cccc(OC)c2cc1[C@H]1c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962661488 HTLFYDYOLNUEQC-SQHAQQRYSA-N 442.515 4.593 0 1 IJAF COc1cccc(Cn2nc(C)c([C@H]3NCCc4c(OC)ccc(Cl)c43)c2Cl)c1 963260190 WORVQCODOXMUHS-OAQYLSRUSA-N 432.351 4.799 0 1 IJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(C)c1c(OC)ccc(Br)c1Cl 963636158 PYFDWWFGMBNJEU-GIPWTMENSA-N 440.765 4.926 0 1 IJAF CC(C)(C)OC(=O)Nc1ccc2c(c1)[C@@H](NC(=O)Nc1cccc(CN)c1)CC(C)(C)O2 1772586078 MVDZFNWIUZVCHC-IBGZPJMESA-N 440.544 4.916 0 1 IJAF Cn1cc(C(=O)C(=O)N2CCCCC2)c2cc(Nc3nccc(-c4cccs4)n3)ccc21 1772622736 UKRKQVWKSWRLCE-UHFFFAOYSA-N 445.548 4.636 0 1 IJAF CC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(SCCCN)nc12 1857536090 UWPJVMALPMAXTH-UHFFFAOYSA-N 433.585 4.591 0 1 IJAF COc1c(C(C)C)cc2c(c1OC(C)=O)[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1CC2=O 2356560482 SRLXGSFGZBQLOH-OHUGHZGNSA-N 430.541 4.956 0 1 IJAF COc1ccc(-c2onc(-c3ccccc3F)c2C(=O)N[C@H](C)C(C)C)c(OC)c1OC 775309 RCJUSFPPBDXIDC-CQSZACIVSA-N 442.487 4.948 0 1 IJAF CC(C)C(=O)N1CCC(CNc2nc3c(s2)CCOc2cc(F)c(Cl)cc2-3)CC1 26492614 KWHMTCOTSKCECT-UHFFFAOYSA-N 437.968 4.844 0 1 IJAF COc1ccc([C@@H]2CN(C)Cc3cc(OCCCN4CCCC(F)(F)C4)ccc32)cc1 28818037 DGCHOADTPWCGNV-DEOSSOPVSA-N 430.539 4.773 0 1 IJAF Cc1ccc(/C=C2\CS(=O)(=O)C[C@@H]3C2=NN(CC(F)(F)F)[C@H]3c2ccc(C)cc2)cc1 29254295 YGTWKRBYOQRQGL-GBYYYFNUSA-N 448.510 4.707 0 1 IJAF CC(C)N1CNc2c(Nc3cccc(Cl)c3)nc(N[C@H]3Cc4ccccc4[C@H]3O)nc21 70719256 APIQBQYZRWUYMY-AZUAARDMSA-N 436.947 4.542 0 1 IJAF COc1ccccc1CCNC(=O)c1cnc(N2C[C@@H](C)C[C@@H](C)C2)nc1-c1ccccc1 82133957 KKVXULSIXCHZMD-BGYRXZFFSA-N 444.579 4.607 0 1 IJAF Cc1cc(-c2nnc(NCCCN3CCCCC3)o2)ccc1NC(=O)c1ccccc1F 84632464 YMXQLZMDAPPYKA-UHFFFAOYSA-N 437.519 4.724 0 1 IJAF CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccco3)nc3cc(-c4ccccc4)nn23)CC1 95570651 BEAQCEQRYIONDK-UHFFFAOYSA-N 445.523 4.713 0 1 IJAF CCCC[C@H](NC(=O)O[C@@H]1C(C)(C)[C@H]2CC[C@@]1(C)C2)C(=O)C(=O)N[C@H](C)c1ccccc1 169350334 JKRUSRGXYHQECR-SEGCKJIMSA-N 442.600 4.933 0 1 IJAF COc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695240 JPZAUDGHXGMCOI-VXKWHMMOSA-N 433.529 4.922 0 1 IJAF COc1ccc2[nH]cc(CCn3cc(NC(=O)c4ncoc4-c4cccc(C)c4)cn3)c2c1 201547668 BEYYOEMKMWVPAQ-UHFFFAOYSA-N 441.491 4.831 0 1 IJAF COc1cc(C2CC2)ccc1-c1cccc2cc(S(=O)(=O)Nc3ccncn3)ccc12 206165241 IOERJLIKYCOKID-UHFFFAOYSA-N 431.517 4.984 0 1 IJAF CCCCOc1cc2nc(/C=C/S(=O)(=O)c3ccccc3)[nH]c2cc1Br 586927723 XBFOBLKUPRPDER-PKNBQFBNSA-N 435.343 4.949 0 1 IJAF Cc1ccc2c3c(c(CC(=O)[C@H](C)NC(=O)OC(C)(C)C)cnc13)-c1ccccc1C2=O 586996097 MKZYTHMYULZLHL-HNNXBMFYSA-N 430.504 4.779 0 1 IJAF Brc1cnc(Br)c2[nH]c(Cc3csc(-c4ccco4)n3)nc12 587016883 FQLBIAYBJZJOSR-UHFFFAOYSA-N 440.120 4.790 0 1 IJAF CCSc1ccc2c(c1)NC(=O)[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369022 CJQQTVVBHJTCLB-XUZZJYLKSA-N 435.476 4.850 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(OCC(=O)Nc3ccccc3C)cc1)O2 587388521 CVHALULPMRPLRL-SANMLTNESA-N 430.504 4.784 0 1 IJAF COc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1COc1ccc(C=O)cc1OC 587398643 FWDFRYYVHOSCPD-DEOSSOPVSA-N 447.487 4.692 0 1 IJAF COc1cc2c3c(c1)O[C@](C)(CC[C@](F)(Cl)C(F)(F)Br)[C@@H](C2)C3=O 587422831 VBBKJHFYIUVARF-COLVAYQJSA-N 427.644 4.874 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(-n3cccn3)c(Br)c1)CC2=O 587455615 DWVRQJJLNHCCFK-FQEVSTJZSA-N 427.298 4.999 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1c(Br)cncc1Br)CC2=O 587461777 ZABAQICZQUFQPJ-HNNXBMFYSA-N 441.119 4.971 0 1 IJAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(Br)c1O 587542867 YUKYIQZBTPTOIH-UWJYYQICSA-N 443.249 4.572 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2nc3ccccn3c2Br)N1 587681138 KCPRMWQCHXFYJB-BJOHPYRUSA-N 439.126 4.622 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(Br)cc2N)N1 587683154 VLNVFWJZOPKURU-XYZCENFISA-N 428.143 4.731 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(=O)NCc2ccccc2Cl)N1 587697845 PHEWXDDYIDXLBI-MPBGBICISA-N 439.756 4.698 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCN(C(=O)OCc3ccccc3)CC2)N1 587765488 COZXMOYLGSZYBF-HNNXBMFYSA-N 447.348 4.750 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C2CCN(C(=O)OC(C)(C)C)CC2)N1 587770711 SSDOLXCCPBEIOC-KZULUSFZSA-N 427.358 4.811 0 1 IJAF CCCCCN1C(=O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587772478 VOCYRNXCYKCHGV-PEBXRYMYSA-N 431.349 4.903 0 1 IJAF CCOC(=O)/C(=C\c1ccccc1)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587793976 FWLVDQDFRCQQAY-DMBOFQKPSA-N 432.333 4.984 0 1 IJAF CCOC(=O)/C(=C\c1ccccc1)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587799596 SPVSEDYQTWQIBK-AGHSGEPNSA-N 432.333 4.984 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3nc(Br)sc32)N1 587855794 GVFJTLITHCZRFU-ZKANADHPSA-N 446.183 4.921 0 1 IJAF CCNS(=O)(=O)c1ccc(NC2C3CC4CC(C3)CC2C4)c(NCc2ccccc2)c1 653747712 YFQRKZFGUXOPLI-UHFFFAOYSA-N 439.625 4.834 0 1 IJAF CCC(=O)N(C[C@@H]1CCCCN1Cc1ccc2c(c1)CCC[C@H]2NC(C)=O)c1ccccc1 653777839 HSRRGOPJZKFMKY-AHKZPQOWSA-N 447.623 4.998 0 1 IJAF Cc1ccc(C)c(-c2nc3ccccn3c2[C@@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963227293 GUBVCBCJLFIZRD-JYFHCDHNSA-N 448.526 4.855 0 1 IJAF Cc1nc(COc2c(Cl)cc(-c3ccnc(N4CCNCC4)c3)cc2Cl)c(C)o1 1772604159 JEZOWLSGKJNCNP-UHFFFAOYSA-N 433.339 4.649 0 1 IJAF COC(=O)c1ccccc1C(=O)N(Cc1cccnc1)C[C@@H]1CCCN(C2CCCCC2)C1 12434765 JTQKIDONFQCFAT-JOCHJYFZSA-N 449.595 4.555 0 3 IJAF COc1ccc([C@H]2CN(CCc3ccccc3)C(=O)[C@@H]2CC(=O)Nc2ccccc2)cc1 61923639 HYGHGCMWEIJSQC-JWQCQUIFSA-N 428.532 4.509 0 3 IJAF CC(=O)Nc1cccc(-c2cc(NC(C)=O)c3ncc(-c4cccc(C(C)=O)c4)n3c2)c1 61927019 NKXVPMODLUWJOD-UHFFFAOYSA-N 426.476 4.788 0 3 IJAF CCCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2 13859850 JMCMZOQWXJPCLI-KMDXXIMOSA-N 431.488 4.750 0 1 IJAF CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)Nc1ccc(Cl)cc1 13884318 GFMBISIECXFEJK-LJQANCHMSA-N 439.984 4.904 0 1 IJAF O=C(c1ccccc1)c1c(O)n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O 34947192 ZXDQEEWIYKWQDG-UHFFFAOYSA-N 425.271 4.872 0 1 IJAF O=C(N[C@H](Cc1c[nH]c2cc(OCc3ccccc3)ccc12)C(=O)O)c1ccc(Cl)cc1 34947201 XKLQDWYXBTYWLA-HSZRJFAPSA-N 448.906 4.826 0 1 IJAF COc1ccc([C@@H]2/C=C/CN(Cc3ccco3)[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1 36388465 LMICLSQSEADSPI-JWXDHROSSA-N 434.511 4.958 0 1 IJAF COc1ccc(-c2nnsc2SCC(=O)Nc2ccccc2Br)cc1 40937107 RUOAPIJMPSXOPX-UHFFFAOYSA-N 436.356 4.707 0 1 IJAF O=c1c(Br)c(OCc2ccccc2)cnn1-c1c(Cl)cccc1Cl 49069432 SJAZMLMFPUHDMM-UHFFFAOYSA-N 426.097 4.881 0 1 IJAF CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(Cc3ccc(C(F)(F)F)cc3)c2c1F 71317407 KMVNVBOWSTZNTB-UHFFFAOYSA-N 440.368 4.867 0 1 IJAF Clc1cccc(Cl)c1CCNc1ncnc2c1nc(C1CC1)n2C[C@@H]1CCCO1 82189927 VDXQRHXCEROYMS-AWEZNQCLSA-N 432.355 4.844 0 1 IJAF COc1cccc(-c2csc(N[C@@H](CCSC)C(=O)NCc3ccc(F)cc3)n2)c1 82195345 QQQNSJJFGCNLHG-IBGZPJMESA-N 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N=C(N)NCCCCN(Cc1ccc2ccccc2c1)C(=O)CCc1c[nH]c2ccccc12 28826236 LCVSJYRGWDKTNK-UHFFFAOYSA-N 441.579 4.546 0 1 IJAF Fc1ccc(OCc2nc3c(OCCCNCc4cccnc4)cccc3o2)c(F)c1 64527895 YKZJFECYODJYNQ-UHFFFAOYSA-N 425.435 4.639 0 1 IJAF Cc1c(OCCCCN2CCN(c3cccc4cccc(F)c34)CC2)ccc2c1C(=O)NC2 64548737 OPCRANFRFIPFAF-UHFFFAOYSA-N 447.554 4.512 0 1 IJAF COc1ccccc1CCNc1ncc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c(-c2ccccc2)n1 82133511 KSWSHKYUFMNAQO-PMACEKPBSA-N 444.579 4.925 0 1 IJAF CCN(CC)[C@@H]1[C@@H](CO)[C@H]2CN(Cc3ccccc3)[C@H](c3ccc(Br)cc3)[C@H]21 84668928 SHPCAECDGCBRNC-OYTPZHDJSA-N 443.429 4.571 0 1 IJAF Cc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1NC(=O)/C=C/c1cncnc1 84688435 QBIFWPUMIZRSFO-YCRREMRBSA-N 442.397 4.588 0 1 IJAF COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccccc2F)[C@@H](CO)N3C)c1 95877328 JNKMJXQXOOFEEC-LPPUWEFUSA-N 446.522 4.515 0 1 IJAF C[C@]12CCC[C@@](C)(CO)[C@@H]1[C@H](OC(=O)c1ccccc1)C[C@H]1C[C@H](O)[C@]3(C)CC[C@]12C3 101514525 GRHQTTJLYWYUIY-MMIHEUQKSA-N 426.597 4.978 0 1 IJAF 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O=C(O)c1cc(F)cc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c12 587027102 PBSIOROHUZQGHE-XWIAVFTESA-N 427.501 4.537 0 1 IJAF Cc1c(-c2nc3cc(C(=O)c4ccccc4)ccc3[nH]2)sc2c1C(=O)N1CCC=C1N2 587028845 AHGKWAMDQUEOTL-UHFFFAOYSA-N 426.501 4.944 0 1 IJAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4cc(C(F)(F)F)cc(Cl)c4[nH]3)cc12 587038374 RXGLDLGWKMBOQE-QMMMGPOBSA-N 441.866 4.983 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](C)c3ccccc3C(F)(F)F)[nH]c2c1 587096399 AHPWPPGDXRDMRW-ZDUSSCGKSA-N 425.476 4.764 0 1 IJAF COc1cc(F)c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1OC 587333312 NDSAHBTVOYOLFG-VWNXMTODSA-N 426.415 4.962 0 1 IJAF CCCc1c(O)ccc2c1O[C@](C)(c1cc(Br)ccc1NC(C)=O)CC2=O 587458994 VPMSWJGNZHMDSO-NRFANRHFSA-N 432.314 4.946 0 1 IJAF CCOC(=O)c1nocc1[C@]1(c2ccc(OC)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587523121 GNQLKFMIODWLRO-AREMUKBSSA-N 447.487 4.648 0 1 IJAF C[C@H](NC(=O)OC(C)(C)C)[C@@]1(C2CCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576048 DUHNWGKVBOVVJA-SOJACNMYSA-N 439.508 4.806 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2cccc(CO)n2)cc1 587585250 BUKGLURQLJEJAL-BVAGGSTKSA-N 425.440 4.649 0 1 IJAF CCOC(=O)C[C@@]1(c2c[nH]c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587590685 TTXVWUPMZFPNDJ-OZXSUGGESA-N 443.455 4.684 0 1 IJAF C[C@]1(c2cccc(OCCCC(=O)O)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598357 UCAZXDJBACZBDG-RCZVLFRGSA-N 434.444 4.513 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]c3ncc(Br)cc23)N1 587684897 QKOIHJKAKFOYNU-PWJLMRLQSA-N 439.126 4.851 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(c2cc(F)ccc2F)N1 587714443 FPFRNPDRPSPIDW-GIGQVBGESA-N 428.248 4.509 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(F)cc2)(c2cccnc2N)N1 587735445 PVTWUZFOSVHDSF-LAJNKCICSA-N 430.296 4.531 0 1 IJAF CCOC(=O)[C@@]1(c2ccc3c(c2)CCCC3)N[C@@H](C)Cc2ccc(F)c(Br)c21 587797143 LVYWXJPYHBKYLU-PSLXWICFSA-N 446.360 4.808 0 1 IJAF CCC[C@@]1(c2cc3ccc(O)cc3oc2=O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587839200 DQRPPRLVPQADNV-AMXDTQDGSA-N 446.316 4.978 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)CCNC(=O)OC(C)(C)C 587858687 LXVRUGAUXHEMKL-UHFFFAOYSA-N 428.316 4.811 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccc2nc(NN)sc2c1 587860751 BFWZOGSPQKYVSY-UHFFFAOYSA-N 448.335 4.839 0 1 IJAF COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc2ccccc2c1 653872993 MZNDRTQAIPYVBY-UHFFFAOYSA-N 436.895 4.721 0 1 IJAF COc1cc2c(cc1OC)[C@@H](c1ccc3[nH]ccc3c1)N(C(=O)c1ccccc1N)CC2 963142574 QDJCLBLDMDBMQV-RUZDIDTESA-N 427.504 4.555 0 1 IJAF O=C1CCc2cccc(OCCCCN3CCN(c4cccc5sccc45)CC3)c2N1 1772639073 CBNYHELABKZQEM-UHFFFAOYSA-N 435.593 4.767 0 1 IJAF Cc1nccc2c1[nH]c1cc(OCc3cn(C/C=C/c4ccc5c(c4)OCO5)nn3)ccc12 1857587394 UAMPZLWMVWUWQR-NSCUHMNNSA-N 439.475 4.637 0 1 IJAF CCCCCC=CCC=CCCCCCCCC(=O)OC[C@H](O)COP(=O)(O)O 2356314624 ZQTAMPRZFOOEEP-FQEVSTJZSA-N 434.510 4.813 0 1 IJAF C[C@@H]1CO[C@](C)(c2c(O)c3c(c4c2O[C@]2(C)OC[C@H](C)[C@@H]2C4)O[C@]2(C)OC[C@@H](C)[C@H]2C3)C1 2356405637 ZNYRREFJIKRTIT-FIRDVHMQSA-N 444.568 4.531 0 1 IJAF COC(=O)c1c([C@@H]2[C@H](C(C)C)CC[C@@]2(C)CC(=O)O)cc(C)c(Br)c1O 2356789983 DZDZOZMMGGPPRN-APXLUKDGSA-N 427.335 4.880 0 1 IJAF CCOc1cccc(-c2onc(-c3ccc(OC)cc3)c2C(=O)N[C@H](CO)[C@@H](C)CC)c1 774164 LCXMPHPCLKKATM-HRAATJIYSA-N 438.524 4.553 0 1 IJAF CC(C)=CCc1c(O)c2c3c(c1O)-c1oc4cc(O)cc(O)c4c(=O)c1C[C@@H]3C(C)(C)O2 13373244 WQIPFMCXBWXUAV-AWEZNQCLSA-N 436.460 4.602 0 1 IJAF endogenous,in-man COc1ccc2c(c1)O[C@@H](c1cc(OC)c(OC)c(OC)c1)C(C(=O)OC(C)(C)C)=C2 13553843 BYPMVGMQXMNAAY-NRFANRHFSA-N 428.481 4.580 0 1 IJAF CC(C)C(=O)Nc1nc2ccc(C(=O)NCCNCc3ccc4ccccc4c3)cc2s1 28967630 LCKCEUCYWJQNFE-UHFFFAOYSA-N 446.576 4.564 0 1 IJAF COC(=O)[C@H](Oc1ccc(Cl)cc1)c1ccc(Oc2ccc(S(C)(=O)=O)cc2)cc1 39242730 XLZMWXAZZOGNEO-OAQYLSRUSA-N 446.908 4.829 0 1 IJAF CN(C)CCOc1ccc(-c2cncc(-c3cc4ccccc4n3CCN(C)C)c2)cc1 40403567 SLHFYYYWXPOQRE-UHFFFAOYSA-N 428.580 4.872 0 1 IJAF COc1ccc([C@H]2Oc3c(CC=C(C)C)c4c(c(O)c3C(=O)[C@@H]2O)C=CC(C)(C)O4)cc1 43023823 ACXXSEDDPWHZAU-XZOQPEGZSA-N 436.504 4.771 0 1 IJAF biogenic COc1ccccc1CCNc1ncc(C(=O)NCC2CCCCC2)c(-c2ccco2)n1 82142210 UHVSUHLXNNPZDD-UHFFFAOYSA-N 434.540 4.710 0 1 IJAF COc1ccc(C(=O)[C@@H]2C(=O)O[C@@](C)(CC/C=C(\C)CC(=O)CC(C)C)[C@H]2C)c(O)c1 86034141 JVVWSQVKHUCTND-NIZGHZFYSA-N 430.541 4.883 0 1 IJAF O=C(NCc1ccccc1)N1CCc2c(c(-c3ccccc3)nn2C(=O)c2ccccc2)C1 96932286 GXTXSCXQDNFFRG-UHFFFAOYSA-N 436.515 4.507 0 1 IJAF Cc1c2c(nn1-c1ccc(-c3nc4ccccc4[nH]3)cc1)-c1ccccc1S(=O)(=O)N2C 169307434 JFCFEUHUOLGWLT-UHFFFAOYSA-N 441.516 4.530 0 1 IJAF O=C1c2cc(Nc3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ccccn1 206203249 AFBVXNLIIJEYBH-UHFFFAOYSA-N 429.398 4.759 0 1 IJAF COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n([C@H]4CC[C@H](N)CC4)c3n2)cc1 254120127 RHLSCLBSPZIGFS-JCNLHEQBSA-N 447.518 4.904 0 1 IJAF CC(C)(C)OC(=O)N1C[C@H]2Cc3nc4ccc(O)c5c4c(c3C[C@H]2C1)-c1ccccc1C5=O 586987926 IBOICGJKEMFSQB-LSDHHAIUSA-N 442.515 4.734 0 1 IJAF Cc1cc(Br)c2[nH]c(Cc3csc(NC(=O)c4cccs4)n3)nc2c1 587019301 JWQJMZTVEWUWOA-UHFFFAOYSA-N 433.356 4.995 0 1 IJAF Cc1csc(SCc2ccc(-c3nc4c(S(=O)(=O)N(C)C)cccc4[nH]3)cc2)n1 587021435 LEPUCFQXDMTHHU-UHFFFAOYSA-N 444.607 4.537 0 1 IJAF FC(F)(F)COc1nc(C(F)(F)F)ccc1-c1nc2cc3c(cc2[nH]1)OCCCO3 587092563 WIPYWSKSHRSKDY-UHFFFAOYSA-N 433.308 4.746 0 1 IJAF C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4c(Br)cnc(Cl)c4[nH]3)cc2N1 587125323 DHTSBQNTWXLAOY-XNCJUZBTSA-N 435.635 4.545 0 1 IJAF O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(-c3cncc(F)c3)[nH]c2c1 587176691 COBYRTGSEDRBFQ-UHFFFAOYSA-N 436.390 4.584 0 1 IJAF Nc1ncccc1Cc1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 587253878 NATFVTRFWRYCOF-UHFFFAOYSA-N 429.377 4.541 0 1 IJAF CCOC(=O)[C@H](C)[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587349530 PZUGLPWXAXSYCJ-INNNHTAQSA-N 434.463 4.985 0 1 IJAF O=C1C[C@H](c2cccc3[nH]nc(I)c23)Oc2c1ccc1c2CCCC1 587503739 IGAVQOTZJDXOHB-QGZVFWFLSA-N 444.272 4.753 0 1 IJAF COc1c(Br)cccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587537684 AIIGBOLPQLWURM-LAUBAEHRSA-N 427.250 4.866 0 1 IJAF COc1ccc2nc(OC)c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2c1 587589178 VZBKKALAGDOORK-ZJSXRUAMSA-N 429.428 4.661 0 1 IJAF C[C@]1(CCc2ccc(OC[C@@H]3CO3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587619845 ZZLKLTVNSWWCDJ-FRPAHBMMSA-N 432.472 4.523 0 1 IJAF CCOc1ccc(-c2nn(-c3ncc4ccccc4n3)c(=O)c3ccccc23)cc1OCC 587668905 IFOKYFIJJPNHSL-UHFFFAOYSA-N 438.487 4.793 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc3c(cc2OC(F)F)OCO3)N1 587722061 XYEDRHYYBSDBMO-WNWIJWBNSA-N 430.220 4.542 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(-c3ccc(F)cc3Cl)nn2)N1 587728980 GGRQGQXMMWGWSZ-DYBLOJMWSA-N 439.691 4.585 0 1 IJAF COc1ccc(C=O)c(-c2nc3c(C(F)(F)F)cc(Br)cc3[nH]2)c1OC 587787603 WEPJDKFJZYSFCT-UHFFFAOYSA-N 429.192 4.841 0 1 IJAF CCOc1ccc(C(=O)[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OCC 587799195 AZKMPWBOPMUYBQ-ODXCJYRJSA-N 436.321 4.844 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2ccccc2O)(c2ccco2)N1 587828389 NBAWJYIMNSIDET-MCMMXHMISA-N 444.300 4.938 0 1 IJAF CCOC(=O)c1cnc(Cl)cc1-n1nc(-c2ccccc2C(F)(F)F)cc1OC 587860705 DNQCERDLMAFKQM-UHFFFAOYSA-N 425.794 4.792 0 1 IJAF O=C(COc1ccccc1C(=O)n1nc2cc1Oc1ccc(F)cc1-2)Nc1ccccc1F 587874377 XXKDFUIPWSUSLY-UHFFFAOYSA-N 447.397 4.640 0 1 IJAF O=C(CSc1nc2ccccc2nc1C(F)(F)F)NC(=O)Nc1ccccc1Cl 653816392 KOOPWOFYSFXHKD-UHFFFAOYSA-N 440.834 4.742 0 1 IJAF CN(CC[C@@]1(C)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21)C(=O)OC(C)(C)C 962643249 PWQPIBGYBKRPSQ-HOFKKMOUSA-N 435.612 4.906 0 1 IJAF Cc1c(O)ccc2c1[C@](c1cc(F)cc(F)c1)(c1cccc(Cl)c1)N[C@H](C(=O)O)C2 963491377 MYIDAXSYXFYPLN-WMZHIEFXSA-N 429.850 4.523 0 1 IJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@H]2c1ccc2ncn(C)c2c1 963905098 VWPMXZRXAREVBR-JPYJTQIMSA-N 435.524 4.608 0 1 IJAF CCc1cc2c(C)nc(C)nc2n1Cc1ccc(/C=C/CN2CCN(C(C)C)CC2)cc1 1772619567 RFUAZLCQZXGAQP-BQYQJAHWSA-N 431.628 4.698 0 1 IJAF CNC(=O)N(Cc1ccccc1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N(C)C)cc21 776709 VRYOMKSCXFKSBV-QFIPXVFZSA-N 435.568 4.757 0 1 IJAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2F)[C@H]1C(=O)NCCCOC 4214015 RFJXHKXIHIYKFL-RBUKOAKNSA-N 443.357 4.755 0 1 IJAF CCCCN1C(=O)[C@H](NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21 13813461 DJEFKQCWHPGNSD-QHCPKHFHSA-N 442.519 4.688 0 1 IJAF O=c1c(Br)cc2ccccc2n1Cc1nc2ccccc2n1CCCCF 28824454 SIUOYIGXBSDBID-UHFFFAOYSA-N 428.305 4.912 0 1 IJAF CCc1sc(C(=O)CCc2cc(C)c(OC[C@@H](O)CO)c(C)c2)c2c1CC(C)(C)CC2 36478255 BGMDRBZKUOHHHY-IBGZPJMESA-N 444.637 4.990 0 1 IJAF Cc1nc(N2C(=O)CS[C@@H]2c2c(Cl)cccc2Cl)nc(C)c1Br 40872714 XZZXVTIXFNWICI-CQSZACIVSA-N 433.158 4.941 0 1 IJAF COc1cc2c(cc1Cc1cccc(Cl)c1F)C(=O)C(C(=O)O)=C[C@@H]2[C@H](CO)C(C)C 45245837 XPKORTUQQXJVCT-HNAYVOBHSA-N 446.902 4.634 0 1 IJAF Cn1ccnc1CNC(=O)c1ccc(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)cc1 45334351 BETODNURDFHPLR-UHFFFAOYSA-N 425.467 4.700 0 1 IJAF O=C(Nc1ccc(-c2nnc(NCCCCN3CCCCC3)o2)cc1)C1CCCCC1 84614748 QVAXXVLEPLERFP-UHFFFAOYSA-N 425.577 4.933 0 1 IJAF OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 96274030 DGHASZVHKYOGMP-RTWAWAEBSA-N 444.000 4.567 0 1 IJAF COc1cc([C@@H]2c3cc4c(cc3O[C@@H](Nc3ccccc3)[C@@H]2C)OCO4)cc(OC)c1O 105524171 KIMKJIOHFAZKKP-LBEFLKDASA-N 435.476 4.737 0 1 IJAF O=C(O)c1nc2ccc(F)cc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O 114765021 UPWMUPDGXLYWQO-BWTSREIZSA-N 427.520 4.515 0 1 IJAF O=C(O)C1CN(Cc2ccc3c(c2)CCc2c-3noc2-c2cccc(C(F)(F)F)c2)C1 117192361 KRSSMALAJLSLLX-UHFFFAOYSA-N 428.410 4.642 0 1 IJAF COc1ccccc1[C@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169694985 VHKPIPAKRFLIBJ-VXKWHMMOSA-N 431.488 4.844 0 1 IJAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)CC4CCCC4)[C@@H]3C3CCCCC3)cc2)no1 169696176 RPQZEADKFQYLGF-GOTSBHOMSA-N 449.551 4.675 0 1 IJAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@H](C)c2ccc(Oc3cccnc3)c(F)c2)n1 221129558 WRHUJMBXYHYKGG-DNVCBOLYSA-N 437.475 4.957 0 1 IJAF C[C@H]1[C@@]2(O)[C@@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 253634444 SYYHBUHOUUETMI-RPTPQMSKSA-N 430.629 4.829 0 1 IJAF CCCCCCC1=NO[C@H](c2ccc(OCC)cc2)[C@H]1C(=O)NC[C@@H](O)c1ccccc1 299879975 LNTWNLNDSJOINW-DSNGMDLFSA-N 438.568 4.949 0 1 IJAF CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C(=O)N2CC[C@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1 473233313 QJDXKPBMMFFXSL-QDDPFGMLSA-N 442.600 4.527 0 1 IJAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3ccc(OCc4ccccc4)cc3[nH]2)cc1 586940612 BEPCLFMKBNXDKA-YPKPFQOOSA-N 433.533 4.541 0 1 IJAF Cc1ccc(C)c2[nH]c([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)nc12 586976952 DCFGVZUEEGGSHT-ZDUSSCGKSA-N 439.151 4.653 0 1 IJAF Cc1c(-c2nc3c(Cl)ncc(Br)c3[nH]2)sc2c1C(=O)N1CCC=C1N2 587029701 SJJUXBJJRUQBSK-UHFFFAOYSA-N 436.722 4.524 0 1 IJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3cc(OC)c(C)cc3[nH]2)c1 587049541 QSUSHFHYQQZLNY-CMDGGOBGSA-N 426.904 4.924 0 1 IJAF COc1ccc(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)c(Cl)n1 587084272 WJWHBVCIIHTKSD-UHFFFAOYSA-N 449.319 4.741 0 1 IJAF Oc1nc(NCc2ccccc2)c2nc(-c3cc(Cl)c(Br)cc3F)nc-2[nH]1 587136756 MARUETLOSHHLNN-UHFFFAOYSA-N 448.683 4.844 0 1 IJAF Fc1ccc(-n2cnc3ccccc32)c(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c1 587159404 OURCDCGMDCCCDB-UHFFFAOYSA-N 427.483 4.540 0 1 IJAF C[C@@H](c1nc2cc(N)c(N)cc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199540 HOZCIRCRLQWEFX-AWEZNQCLSA-N 427.508 4.669 0 1 IJAF Cc1cccc(NC(=O)Cc2nc3cc(Br)c(Br)cc3[nH]2)c1C 587238870 GRGKIIRMTJHRAV-UHFFFAOYSA-N 437.135 4.886 0 1 IJAF COc1cccc([C@]2([C@H](C)CN(C)C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587341888 ZLLKLABOQDYTAY-ISCRSJHHSA-N 449.522 4.992 0 1 IJAF CCn1nc(C)c(-c2nn(-c3ccccc3)cc2[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1C 587392228 XOVRHHBYGKAVRL-QHCPKHFHSA-N 441.535 4.970 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2C(=O)c2c1c(O)c1ccccc1c2O 587403117 GBRSSVFBRWSKIW-HHHXNRCGSA-N 437.451 4.595 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1ccc(Oc4nccc(C(F)(F)F)n4)cc1)[C@@H](C2)C3=O 587419427 CEBPURIJGZFTAQ-MGPUTAFESA-N 428.366 4.785 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1c(Cl)cc(Cl)cc12 587554918 YHSRWQLSPIQSFX-IIBYNOLFSA-N 428.227 4.508 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12c1ccc(F)cc1CCc1ncccc12 587571315 QGUSFNMCSRYGNO-RPLLCQBOSA-N 439.442 4.930 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(Br)=COc1ccccc12 587680382 ISTMAMSJMWJXTA-XTZNXHDOSA-N 439.122 4.995 0 1 IJAF CCOC(=O)[C@]1(c2ccc(Cl)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587703607 RDHNPUOVRFLGFR-JEOXALJRSA-N 426.713 4.583 0 1 IJAF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC(F)F 587716562 JLSMZPXPIKTFRM-DGIBIBHMSA-N 430.264 4.864 0 1 IJAF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OC(F)F 587722768 ZQCOTQOKNGCSTP-XYZCENFISA-N 446.263 4.830 0 1 IJAF CCN(C)[C@H](C)[C@@]1(c2ccccc2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962949550 CKKIEPMJAMUGHJ-KOSHJBKYSA-N 432.530 4.941 0 1 IJAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](c2ccccc2)(c2ccc(Cl)nc2)N1 962966410 MIXIJCMEYMDLGK-HRAATJIYSA-N 435.257 4.557 0 1 IJAF COc1cc(CNC(=O)OC(C)(C)C)ccc1[C@H]1c2ccc(F)cc2C[C@@H]2CCCN21 963106138 QUTWKUKAGBWMEU-WMZHIEFXSA-N 426.532 4.969 0 1 IJAF O=C(NCCN1CCCCC1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772653218 AWKLJBVEBZUNCY-UHFFFAOYSA-N 444.457 4.657 0 1 IJAF CC(C)Oc1ccc(C(=O)N2CC(=O)N(Cc3ccccc3)[C@@H](Cc3ccccc3)C2)cc1 1857535795 RZCFIEQVUOGJRZ-VWLOTQADSA-N 442.559 4.570 0 1 IJAF CC1(C)[C@H]2[C@@H](OC(=O)c3ccccc3)C[C@@H]3C[C@H](O)[C@]4(C)CC[C@]3(C4)[C@@]2(C)CC[C@H]1O 2356434074 CYUXULOLTQKYJY-ZQVZAKCCSA-N 426.597 4.977 0 1 IJAF O=C(Nc1ccccc1)N[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3[C@H]1Cc1ccccc1 206043006 ASPMNKBDAGBFEA-PSELDJGJSA-N 431.580 4.991 0 3 IJAF COc1ccc(-c2noc(-c3ccc(OC)cc3OC)c2C(=O)NCc2ccccc2)cc1 776910 YEZRMVKMNXLUAS-UHFFFAOYSA-N 444.487 4.964 0 1 IJAF CN(Cc1ccccc1)C(=O)[C@@H]1CCCN(c2ncnc3c2sc2cccc(F)c23)C1 8912814 HCLDBUAOQBTNEH-QGZVFWFLSA-N 434.540 4.859 0 1 IJAF CCC[C@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Br)cc1 28823167 FIBNDASOWKUFPL-ZDUSSCGKSA-N 446.794 4.979 0 1 IJAF N[C@H](CNc1nnc(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1 35827374 WZOVTPHXONVIIJ-SFHVURJKSA-N 429.471 4.754 0 1 IJAF CC[C@H]1Cc2n[nH]cc2[C@@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(Cl)cc1 49067830 FNVZIUZHHCMTFP-OXJNMPFZSA-N 436.364 4.832 0 1 IJAF Cc1c(OCCCCN2CCN(c3cccc4cc(F)ccc34)CC2)ccc2c1C(=O)NC2 64548733 SQYPQMRQPRGYNU-UHFFFAOYSA-N 447.554 4.512 0 1 IJAF COc1cc2c(c(OC)c1OC)[C@]1(c3ccccc3)CCCC[C@H]1[C@@H]2NC(=O)C(F)(F)F 66123901 MYVXRWZWNSSKHO-QUZZAMIASA-N 449.469 4.922 0 1 IJAF Cc1ccc(C(=O)c2nc3ccccc3n2Cc2cccc(OC(C)(C)C(=O)O)c2)cc1 71330091 ONJDXLUPSLUGAQ-UHFFFAOYSA-N 428.488 4.866 0 1 IJAF COc1ccc(Oc2nc(NCc3ccco3)nc(N(CC(C)C)CC(C)C)n2)cc1 82066967 ZULGXFJKHGROKD-UHFFFAOYSA-N 425.533 4.996 0 1 IJAF CCN(CC)CCCCOc1c(I)cc(Cl)c2cccnc12 95595346 BVMOVFWTWMUMMR-UHFFFAOYSA-N 432.733 4.994 0 1 IJAF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC(=O)N[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCC(=O)O)[C@@H]3CC[C@@H]2C1 95601045 GHHBYTUFZDJJOB-NEZILKIXSA-N 447.616 4.556 0 1 IJAF COC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c(Cl)c1 103193987 BKXHFXGXQBZUNO-UHFFFAOYSA-N 428.215 4.600 0 1 IJAF C[C@@H](c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(C)C(=O)Nc1cccc(C#N)c1 136532751 BWDNHBQECVGKLU-INIZCTEOSA-N 441.466 4.621 0 1 IJAF 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CCn1ncc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2C(=O)C(F)(F)F)c1C 587621350 BLIVSJXPPDYWQT-UHFFFAOYSA-N 440.223 4.744 0 1 IJAF COc1ccccc1[C@]1(CC(=O)C(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587721811 QBZUACVTWLHYOS-YBTHPKLGSA-N 442.275 4.599 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCN(C(=O)c3ccccc3)CC2)N1 587772321 ZURIBXYCKBARNG-QRQCRPRQSA-N 431.349 4.644 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3cccc(CO)n3)cc2)N1 587772865 PHVIYRUNPNIKPE-XMHCIUCPSA-N 427.317 4.766 0 1 IJAF O=C1[C@H]2C[C@@]3(CC[C@H]2C(=O)N1Cc1ccccc1)NCCc1cc(-c2ccccc2)ccc13 962660323 IEKBLZDOCJCJPV-BEYSDYMESA-N 436.555 4.680 0 1 IJAF CC1(C)[C@H]2CC[C@@]1(CS(O)(O)O)[C@@]1(C2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962730601 OHBLBUOGNBQUEK-BMIPRAEKSA-N 433.492 4.578 0 1 IJAF Cc1cc([C@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c(C)n1CCCc1ccccc1 963223582 BKSBEECGDYNWGN-RRPNLBNLSA-N 439.559 4.974 0 1 IJAF COc1cc2c(cc1OC)C(=O)[C@H](CC1CCN(Cc3ccc4ccccc4n3)CC1)C2 1204503340 QWDLRZDIIOSNHC-OAQYLSRUSA-N 430.548 4.909 0 1 IJAF Cc1cc(C(C)C)nn1CC(=O)Nc1cc(C(=O)c2cn(C(C)C)c3ccncc23)ccn1 1772570091 PFYYRULAKBCWPY-UHFFFAOYSA-N 444.539 4.510 0 1 IJAF CC(C)(O)CCC[C@@]1(C)CCc2c(cc3c(c2O)C(=O)C[C@@H](c2ccc(O)cc2)O3)O1 1857632149 ZZVYEOTUERJRTL-DFBJGRDBSA-N 426.509 4.829 0 1 IJAF O=C(Cc1ccc2c(c1)CCC2)NCc1cc(C(F)(F)F)nn1-c1ccc(Cl)cc1 1911573657 ALUCFMUOZLNLRH-UHFFFAOYSA-N 433.861 4.892 0 1 IJAF C[C@H](CCCCCCCCCCCCCC=CC(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)C[C@@H]1O 2356344472 AUKDJCIZWSIDEC-JXSOMUMUSA-N 428.610 4.960 0 1 IJAF CC(C)CC[C@H](O)[C@H](C)[C@@H]1CC[C@H]([C@@H]2CC=C3C[C@H](O)CC[C@@]3(C)C2=O)[C@]1(C)CCO 2356456188 UKIITENPLDPEOU-DBZCQSJFSA-N 434.661 4.901 0 1 IJAF CC[C@@H](C)[C@@H](CO)NC(=O)c1c(-c2ccc(OC)cc2)noc1-c1ccc(F)cc1Cl 774142 OSEGAVGBWNMYAH-BFUOFWGJSA-N 446.906 4.947 0 1 IJAF CCCc1nc([C@](C)(O)CC)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1 13745635 MEWKBQJQYMCBOJ-RUZDIDTESA-N 436.508 4.565 0 1 IJAF CSc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1 13761460 BPTJMXBDLHQLJL-VWLOTQADSA-N 432.497 4.536 0 1 IJAF CCCC(CCC)C(=O)OC[C@]1(CO)C/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)O1 40836102 BJUMSBYSPRWYAF-KDHISYJLSA-N 428.447 4.526 0 1 IJAF O=c1c2ccccc2nc(/C=C/c2ccncc2)n1-c1nnc(/C=C/c2ccccc2)s1 40893411 KFAYCUAHBJNFQO-DCIPZJNNSA-N 435.512 4.973 0 1 IJAF CCCCN(C)Cc1ccc2c(NC(=O)c3ccc(C)s3)c(C(=O)OC)sc2n1 45301283 FEZLTQBCMRJAGB-UHFFFAOYSA-N 431.583 4.937 0 1 IJAF COc1ccc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)cc1C(=O)O 45495629 IRWQJEBYCCPYPX-QFIPXVFZSA-N 441.911 4.705 0 1 IJAF CS(=O)(=O)Nc1ccc2c(c1)[C@@H](N1CCCC1)c1cc(-c3ccccc3)cnc1C=C2 72110240 AAPKMLWLODKOBC-RUZDIDTESA-N 431.561 4.789 0 1 IJAF COc1ccccc1CCNc1nc(N2CCC(C)CC2)nc2cc(OC)c(OC)cc12 82127541 ZMFZZYUFKOIEEF-UHFFFAOYSA-N 436.556 4.547 0 1 IJAF O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2ccccc12 84616926 OZRRPKZOTOFDQC-UHFFFAOYSA-N 444.874 4.999 0 1 IJAF Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CNC(=O)Cc2ccncc2)cc1 140815837 SYNRENXFZSJTTQ-UHFFFAOYSA-N 442.544 4.504 0 1 IJAF Cc1cnc2c(c1)OCn1c-2nc(-c2ccc(C3(N)CC(C)(O)C3)cc2)c1-c1ccccc1 169703901 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CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC)c(Cn3cc(Cl)cn3)c1)CC2=O 587460183 GLCKQLUQRXPAKK-JOCHJYFZSA-N 426.900 4.958 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1nc3c(cc1C)N(C(=O)C(C)(C)C)CCO3)CC2=O 587474846 KLDRIVKLXSVBJL-FQEVSTJZSA-N 438.524 4.526 0 1 IJAF Cn1cc(C(=O)c2ccccc2F)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568884 OVKXNDBMFAAGIG-NVQXNPDNSA-N 443.430 4.804 0 1 IJAF C[C@H](C(=O)O)n1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587574873 CLHSQSQBRGTIQT-FCDRKTINSA-N 429.428 4.695 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(F)c(O)c(Br)c2)N1 587721285 PJSZIDODHUNXOK-NZFNHWASSA-N 433.090 4.819 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(=O)Nc2ccc(F)cc2F)N1 587724756 LZXXDVCNDSDNCV-DGIBIBHMSA-N 427.264 4.645 0 1 IJAF CCOC(=O)c1cc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)nc1C 587769368 NIOFHBJINQQEHM-FIKIJFGZSA-N 435.337 4.574 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2sc(N)nc2-c2ccccc2)N1 587853850 SAMOYOHDIRGGEB-YBTHPKLGSA-N 432.362 5.092 0 1 IJAF Cc1cc2c(cc1F)[C@H](c1cn(-c3ccccc3)nc1-c1ccc3c(c1)OCO3)NCC2 962088418 FXAPSLPHMODSDG-AREMUKBSSA-N 427.479 4.951 0 1 IJAF Cc1ccc(-n2cccc2[C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)c(C)c1 962646975 TYPRQXXBZXZGHV-IGKIAQTJSA-N 425.532 4.830 0 1 IJAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@](c2cccc(CN3CC=CC3)c2)(C2CCCCC2)N1 962897296 CEXHGMPTVHVUSH-AHKZPQOWSA-N 434.555 4.620 0 1 IJAF CC(C)c1nn(C)c2c1[C@@]1(CCCC(=O)[C@H]1CC(=O)c1ccc(Cl)cc1Cl)NCC2 962907753 IPMWVLLVAJOLKN-MWTRTKDXSA-N 448.394 4.834 0 1 IJAF Cc1cccc(-n2cc([C@@H]3NCC4(CCOCC4)c4cccc(C(F)(F)F)c43)cn2)c1 962962489 VUJCCQJWNJNKFA-QFIPXVFZSA-N 427.470 4.940 0 1 IJAF Nc1cccc(-c2cn(-c3ccc(-n4nc(C(F)(F)F)cc4C(F)(F)F)cc3)nn2)c1 1857635019 NVSYBHSARMSOQR-UHFFFAOYSA-N 438.335 4.740 0 1 IJAF COc1ccc(OC)c(N=c2[nH]c3c(s2)C[C@]2(C)CC[C@@H]4[C@H](C)C(=O)O[C@@H]4[C@@H]2[C@@H]3C)c1 2356369012 OPHGOBFTAAQRKZ-LFNJPIIOSA-N 442.581 4.579 0 1 IJAF C[C@]1(O)[C@H]2CC=C3C[C@@]4(C)CC[C@@H]5[C@](C)(O)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@H]3[C@@]2(C)CC[C@H]1O 2356374853 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CN1CCC[C@@H]1CCn1c(-c2cccnc2)nc2c(NCc3ccc(Cl)cc3)ncnc21 82184964 ZSCDNFIRKUZDNU-HXUWFJFHSA-N 447.974 4.638 0 1 IJAF COCc1cc(NC(=O)c2ccc(Br)cc2)cc([C@@]2(C)CCSC(N)=N2)c1 96174375 QJDYGDJENJQNNN-HXUWFJFHSA-N 448.386 4.515 0 1 IJAF Cc1ncccc1Oc1ncnc(O[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)O[C@H](C)C2CC2)c1C 103229865 FDSDOZCPFJXOEY-LMCOJAPRSA-N 438.528 4.590 0 1 IJAF O=C(O)c1cnn(-c2nc(CCc3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F 115472444 QQQBOGOAPUGGEM-UHFFFAOYSA-N 435.349 4.850 0 1 IJAF CCCc1[nH]c(=O)c(Cc2cc3cc(C)ccc3nc2NC)c2cc(OC)c(OC)cc12 201639280 LWHSBPMWAWBBRH-UHFFFAOYSA-N 431.536 4.987 0 1 IJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc([C@@H]3COc4ccccc4O3)[nH]c2c1 586919113 XNHHOTNZYJRBOP-FQEVSTJZSA-N 441.896 4.530 0 1 IJAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc(C)cc(C)c2[nH]1 586956739 UGUSUMNIHLWOAI-UHFFFAOYSA-N 433.533 4.607 0 1 IJAF CCCc1cc(=O)oc2cc(O[C@@H](C)c3nc4c(C(=O)OC)ccnc4[nH]3)c(Cl)cc12 587077965 DFVNBXJVUANBDF-NSHDSACASA-N 441.871 4.597 0 1 IJAF CCOc1ccccc1[C@@](N)(c1nc2ccc(Br)c(C)c2[nH]1)C(F)(F)F 587091516 FBRHNLHRVQXZHH-QGZVFWFLSA-N 428.252 4.797 0 1 IJAF Cc1cccc(C(=O)N2CCC3(CC2)Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)c1 587338125 CKULLRDTLYOGDL-DEOSSOPVSA-N 445.490 4.874 0 1 IJAF COC(=O)c1ccc(-c2ccc([C@@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2)c(F)c1 587426851 QOJHWAJHESKPFM-FQRUVTKNSA-N 432.447 4.951 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1csc(N(C(C)=O)c4cccc(Cl)c4)n1)[C@@H](C2)C3=O 587452671 SPPAONCWDHIAKP-HRAATJIYSA-N 440.908 4.978 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(Cl)cncc1Br 587538368 AEIADPSBRFPKNK-LPHOPBHVSA-N 432.657 4.906 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCOc1ccc(Br)cc12 587538842 CCENUNIIURDKHQ-DENIHFKCSA-N 439.261 4.794 0 1 IJAF CCOc1ccc([C@]2(/C=C/N(C)C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587569134 FFNSYICJKMXDLU-RXDZVRIISA-N 431.488 4.723 0 1 IJAF COc1ccc(-c2ccnc(-n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)n2)cc1F 587659189 YSVLKOHYMBRLAA-UHFFFAOYSA-N 442.425 4.797 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2n[nH]c3cc(Br)ccc23)N1 587686912 UIBOFPPBKHEEKX-CQLKUDPESA-N 439.126 4.851 0 1 IJAF COc1ccc2c(c1OC)[C@](C[C@@H](C)CC(=O)O)(c1ccc(C)c(C)c1)N(C)[C@@H](C)C2 962626628 MOVPHAMALSXVRG-VONMNZPZSA-N 425.569 4.942 0 1 IJAF CN1C(=O)C[C@@H]2CN[C@]3(c4cccc1c42)[C@H](C(=O)c1ccccc1)[C@H]1CC[C@@]3(C)C1(C)C 963022172 HYJWDHYVHQRONC-ZVGNBHFBSA-N 428.576 4.890 0 1 IJAF COc1cccc2c3c(cnc12)CCN[C@H]3c1ccc2c(c1)N(C(=O)OC(C)(C)C)CC2 963028020 BGVZKVBSWJMODH-QHCPKHFHSA-N 431.536 4.776 0 1 IJAF CCCC1=NC[C@H](CCCCN2C[C@@H](C(C)(C)C)N(CCc3ccccc3)C2=S)N1 1772642185 XYXDZATWEZKNKQ-VXKWHMMOSA-N 428.690 4.887 0 1 IJAF COc1ccc(N(C)C(=O)c2cc3c(cc2OC)[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC3)cc1 1772653621 ZNGAFWGMPYAZKW-NLJOTIRTSA-N 437.580 4.981 0 1 IJAF COc1ccccc1-c1cc(NC(C)=O)c2ncc(-c3cc(OC)c(OC)c(OC)c3)n2c1 1857602252 QYBJOGFZIXPWCW-UHFFFAOYSA-N 447.491 4.661 0 1 IJAF COC(=O)CC(=O)O[C@@H]1C[C@@H]2[C@H](OC(C)=O)C[C@H]3C(C)(C)CCC[C@@]3(C)[C@@]23CC[C@@]1(C)C3 2356468446 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4.789 0 1 IJAF Cc1ccc(CN2C[C@@]3(CC(C)(C)Oc4ccc(Br)cc43)OCC2=O)cc1 40860393 PILYOTRTILRYIQ-JOCHJYFZSA-N 430.342 4.573 0 1 IJAF COc1cc(-c2nc(N3C[C@H](C)C[C@@H](C)C3)ncc2-c2ncc(C)o2)cc(OC)c1OC 82167122 ZQMMEGMMVONRJV-HUUCEWRRSA-N 438.528 4.615 0 1 IJAF CC(C)(C)c1n[nH]c2c1[C@H](c1ccccc1CO)N(c1ccc(-c3ccon3)cc1)C2=O 96177121 AXBYIFMRGRWDOZ-QFIPXVFZSA-N 428.492 4.604 0 1 IJAF CNC(=O)c1ccc(NC(=O)c2cc3c(C)nn(C4CCCCC4)c3s2)cc1OC 114709402 SKTTUOBZRNOXLE-UHFFFAOYSA-N 426.542 4.532 0 1 IJAF COCCN(C)[C@H]1CC[C@H](NC(=O)c2cc3c(C)nn(C4CCCCC4)c3s2)CC1 114710812 KTPGZSUOWMFVCQ-HDICACEKSA-N 432.634 4.531 0 1 IJAF Cc1nc2ccccc2nc1N1C[C@H]2CN(C(=O)c3ccccc3-c3cccs3)C[C@H]2C1 116828261 DXISUHVJHZZFSX-KDURUIRLSA-N 440.572 4.875 0 1 IJAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 135685849 QMQIQBOGXYYATH-WZAZBKSBSA-N 430.629 4.685 0 1 IJAF O=C(c1ccccc1-c1cccs1)N1C[C@@H]2CN(c3cnc4ccccc4n3)C[C@H]2C1 167053187 FRDFTQRXBJJJEU-ROUUACIJSA-N 426.545 4.567 0 1 IJAF Nc1ccc(-c2cc(N[C@H]3CC[C@H](N)CC3)ncc2Cl)nc1NCc1cccc(F)c1 169703627 WOGARJHWDVFAEE-CALCHBBNSA-N 440.954 4.812 0 1 IJAF NS(=O)(=O)c1ccc(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc3ccccc3c2)cc1 473121702 QUGGOMITCPEQQZ-RUZDIDTESA-N 445.519 4.982 0 1 IJAF Oc1cccc(CCCCc2nc3c(Br)cnc(Br)c3[nH]2)c1 586896069 ITQOVMQVGPRRJI-UHFFFAOYSA-N 425.124 4.754 0 1 IJAF COc1cc2nc(-c3cccc(S(=O)(=O)N(C)c4ccc(C)cc4)c3)[nH]c2cc1F 586931354 RQRPGJGVSFNZBE-UHFFFAOYSA-N 425.485 4.511 0 1 IJAF Fc1cc(Br)cc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c12 586969539 LZORRQCDRMXLKT-UHFFFAOYSA-N 449.261 4.536 0 1 IJAF Brc1ccc([C@@H](c2nc3ccc(Br)nc3[nH]2)N2CCCC2)cc1 586984472 FYLPHTQQRIRCHX-HNNXBMFYSA-N 436.151 4.668 0 1 IJAF Cc1nc2ccc(O)c3c2c(c1Cc1ccc(O[C@@H](C)C(=O)O)cc1)-c1ccccc1C3=O 586990537 YRQHIAGYQMENAN-HNNXBMFYSA-N 439.467 4.903 0 1 IJAF N[C@H](Cc1nc2cc(Br)cc(Cl)c2[nH]1)c1ccc(Br)cc1 586998135 XRQXQSUGDVLSKI-GFCCVEGCSA-N 429.543 4.984 0 1 IJAF O=c1c(-c2nc3cc(F)c(Cl)cc3[nH]2)cc(Br)cn1Cc1ccccc1 587006222 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Nc1ncccc1[C@]1(c2cc(F)cc(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572307 RTJJCGDSJLMCSQ-BWKNWUBXSA-N 446.409 4.553 0 1 IJAF O=C(O)CC[C@@]1(c2ccc3c(c2)CCCC3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601565 DNLPXNZEIGGHNU-SQHAQQRYSA-N 444.483 4.993 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccccc1)[C@H]1CC=CC[C@H]1C(=O)O 587611400 SUHLCAIHNPFOMZ-WWUPMSLNSA-N 442.467 4.916 0 1 IJAF COc1cc2c(cc1OC)[C@@]1(CC(C)(C)O2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587619715 YWZGQGVEUFIDMQ-ATIYNZHBSA-N 448.471 4.828 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C(=O)c2ccccc2Br)N1 587680920 VLGPAOOGFQLZEW-JDNHERCYSA-N 427.111 4.809 0 1 IJAF COc1cccc([C@@]2([C@@H](C)CN(C)C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587743748 XUFJQJKULSZACW-SMASLZHESA-N 435.381 4.572 0 1 IJAF CCC[C@]1(c2cc3c(cc2N)OCCO3)N[C@@H](C)Cc2ccc(F)c(Br)c21 587747405 QDEMOZHFBNAFCN-LAJNKCICSA-N 435.337 4.520 0 1 IJAF Cc1c([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2n1CC(=O)O 587758437 XNPMDSCICTVNPU-YTEVENLXSA-N 445.332 4.734 0 1 IJAF CCn1cc([C@]2(c3ccccc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1 587767388 YVILDXWTIBWBCU-FPTDNZKUSA-N 428.349 4.939 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CN(C(=O)OC(C)(C)C)CCC23CC3)N1 587768318 UPSSLNXQVFRQOY-ASSNKEHSSA-N 439.369 4.739 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CN(C(=O)OC(C)(C)C)CC[C@H]2C)N1 587770236 RORJWDBKTKQBQR-VFGMZZLHSA-N 427.358 4.595 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1cc(O)ccc12 587834423 RWWAGNGZSCSAFW-DAOPMYJZSA-N 438.296 4.664 0 1 IJAF COc1ccc2c(c1)[C@](C)(CN1C(=O)c3ccccc3N/C1=C\Cl)N(C(C)C)CC2 962094614 WOSXQPKXRPPAJN-XPCGLTFESA-N 425.960 4.783 0 1 IJAF COc1cc2c(cc1OC)[C@](CCCCC(=O)O)(c1cccc(N(C)C)c1)N(C)[C@@H](C)C2 962575901 WFRWXBXSZLWCQO-QYBDOPJKSA-N 440.584 4.535 0 1 IJAF O=Cc1cc2cc([C@H]3N[C@@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)sc2s1 962693466 FZENBCRPOGDKEU-HIFRSBDPSA-N 429.416 4.622 0 1 IJAF O=C1C[C@H]([C@]2(c3ccccc3)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)CO1 963833887 YONGSSJKOCLRSM-KMRXNPHXSA-N 438.527 4.699 0 1 IJAF Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(=NCc3ccccc3)[nH]1)CCCCCC2 1857541123 AAUGZWVWEOOPMJ-UHFFFAOYSA-N 439.563 4.521 0 1 IJAF CC(C)[C@@](O)(CO)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356394887 IOUFZQNFNWOOHO-IUKSMWMGSA-N 448.688 4.693 0 1 IJAF C[C@]12C(=O)N(c3cccc(F)c3)C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1 61959597 OMUSGZPTVZFCLO-XQJVOIGCSA-N 428.463 4.900 0 3 IJAF O=c1c(-c2ccco2)nc2ccccc2n1/C=C(/c1ccccc1)n1c(=O)[nH]c2ccccc21 205860775 CGLBINUKKYGHSP-QJOMJCCJSA-N 446.466 4.803 0 3 IJAF Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)[C@H]3C[C@@H]3CN(C)C)sc2c1 13533986 SOGUXRRGKRATRL-CABCVRRESA-N 442.972 4.647 0 1 IJAF CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3c4ccccc4C[C@H]3O)nc21 26404020 IGBPZQWXZJHJON-MOPGFXCFSA-N 434.931 4.874 0 1 IJAF Cc1cccc([C@@H](C(=O)NC2CCN(C(=O)CCc3cccnc3)CC2)C2CCCCC2)c1 28818712 SIWUDWQXNDHPJW-MHZLTWQESA-N 447.623 4.794 0 1 IJAF O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)[C@@H](c1ccsc1)C1CCCCC1 28821887 MDTOMNUAYIKKBL-XMMPIXPASA-N 439.625 4.547 0 1 IJAF NC(=O)c1ccc2[nH]c(-c3ccc(OCC4CCN(Cc5ccccc5)CC4)cc3)nc2c1 28960614 LTUJRTNXSJGLBT-UHFFFAOYSA-N 440.547 4.620 0 1 IJAF in-vitro O=C(Cc1ccccn1)Nc1ccn(Cc2cc(Cl)ccc2OCc2ccccc2)n1 29043202 KJIOOWIGXUJLJI-UHFFFAOYSA-N 432.911 4.740 0 1 IJAF COc1cc2nc(/C=C/c3ccc4c(c3)OCO4)n(-c3ccc(C)cc3)c(=O)c2cc1OC 34138763 SNFXDRIRYVMBQO-YRNVUSSQSA-N 442.471 4.610 0 1 IJAF CCS(=O)(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]24CN(C)[C@@H](C)[C@H]2CC[C@@H]34)C1 35970390 DKOXTCXEUFUUGQ-DPBQVHGISA-N 434.690 4.530 0 1 IJAF CC(C)(C)c1cc(C(=O)Nc2cccc(Cl)c2)nc(N2CCC(N3CCCC3)CC2)n1 49792508 OQSUTNRJRIPETF-UHFFFAOYSA-N 442.007 4.744 0 1 IJAF CN1c2ccc(-c3ccccc3F)cc2[C@@H]2[C@@H](CCN2C(=O)NC2CCCCC2)[C@H]1CO 95797398 YYKNVBQENZGUPF-AMDXRBSFSA-N 437.559 4.709 0 1 IJAF C[C@@H]1C[C@H](N)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3cc(O)ccc3F)n2)C1 96177689 NTYGAPRPBXRRCO-UXLLHSPISA-N 437.490 4.784 0 1 IJAF CNC(=O)[C@@H](C)N1CC[C@]23CCCC[C@H]2[C@@H]1Cc1ccc(OCc2cccc(F)c2)cc13 169312384 YMYGEOPFJNSLOI-RCPOKGBJSA-N 436.571 4.598 0 1 IJAF CSc1ccccc1[C@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169694949 IXABOACWKQLJSD-SFTDATJTSA-N 448.544 4.952 0 1 IJAF COc1cccc(CCN2CCC(CC(=O)N[C@@H](c3ccc(F)cc3)C(C)C)CC2)c1 200033293 SDZMKMVQGRVBRL-AREMUKBSSA-N 426.576 4.992 0 1 IJAF C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC(=O)O[C@]23C)O[C@@]12CC[C@@H](C)CO2 256966731 SIDPZFOCVWRMEX-IQNRLUEESA-N 446.628 4.699 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(F)c(C)c3[nH]2)c1 586930340 JYSARKJZQXZTSJ-UHFFFAOYSA-N 444.576 4.698 0 1 IJAF Fc1cc(Br)c2[nH]c(Cn3c(-c4cscn4)nc4ccccc43)nc2c1 587029118 HXIKJKNNYJEBSK-UHFFFAOYSA-N 428.290 4.986 0 1 IJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3cc(F)c(F)c(F)c3[nH]2)c1 587048460 IVVNIIPUZAOUBJ-UHFFFAOYSA-N 438.837 4.944 0 1 IJAF Nc1c(F)cc(-c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)cc1F 587134859 PDWUSIKUDLPWQA-UHFFFAOYSA-N 434.855 4.545 0 1 IJAF COc1cc2c3c(c1)O[C@](/C=C\N(C)C)([C@@H](C)Oc1cccc(C(F)(F)F)c1)[C@@H](C2)C3=O 587420369 FXNOGONGVYEYIY-BMJZZAIFSA-N 447.453 4.743 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)[C@@H](c2ccc(O)cc2)Oc2ccccc21 587485753 JVYIJQVQZQASDK-BVAGGSTKSA-N 430.456 4.614 0 1 IJAF O=C(O)CCC[C@@]1(c2ccc(Cl)cn2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587551652 ICNRHGBYKAIMSC-REWPJTCUSA-N 439.851 4.553 0 1 IJAF CC(C)(C)C(=O)Nc1ncc(F)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570714 PCWZPANUNMEVMR-GHTZIAJQSA-N 436.439 4.614 0 1 IJAF CC(C)[C@H](CNC(=O)OC(C)(C)C)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572245 OPIUGXOKORYXIA-XWFZLUIHSA-N 427.497 4.519 0 1 IJAF O=C(O)c1ccnc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)c1 587585208 BQWHWMSNAXDIEM-DHLKQENFSA-N 439.423 4.855 0 1 IJAF O=C(O)c1cccc2c1-c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610805 ROOFRZQLDMNLQE-WNCULLNHSA-N 436.419 4.976 0 1 IJAF O=C(Cn1nc(C(F)F)cc1C(F)F)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658127 HGWAKEXJAAZFNT-UHFFFAOYSA-N 448.351 4.615 0 1 IJAF COCCn1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(OC)ccc21 587754929 FOHIFNKVZFHLRK-DMZKTXOQSA-N 447.348 4.822 0 1 IJAF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1-n1cnc(C)c1 587755048 NYWIAUBFBMBFPJ-GTJPDFRWSA-N 430.321 4.715 0 1 IJAF Cc1c(C(=O)O)[nH]c2c1[C@@]1(CC(C)(C)C2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587789845 GDMPHWCMKZVHTC-CHNSCGDPSA-N 435.337 4.673 0 1 IJAF COc1ccc2[nH]c3c(c2c1)C[C@]1(CC3)N[C@H](C)Cc2ccc(F)c(Br)c21 587806828 WACBMQJNLIRFAQ-IPQOISQHSA-N 429.333 4.997 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1-c1ncnc2c1cnn2Cc1ccc(Cl)cc1 587871326 SXLAIIAQHJFLHY-UHFFFAOYSA-N 448.889 4.919 0 1 IJAF C[C@H]1[C@@H]2[C@H](C[C@@H]3[C@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@@]12CC[C@@H](C)CO2 618004615 PZNPHSFXILSZTM-MLZKUEQOSA-N 432.645 4.765 0 1 IJAF Cc1cc(C)nc(SCC(=O)Nc2ncc(C(=O)Nc3cccc4ccccc34)s2)n1 653708072 ZQOTWMBOZHWDTG-UHFFFAOYSA-N 449.561 4.686 0 1 IJAF Fc1cccc2c1CCN([C@@H]1CCSC1)[C@@H]2c1n[nH]c2ccc(Br)cc12 962722072 YFCVFGVHGZDLRO-XCLFUZPHSA-N 432.362 4.918 0 1 IJAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C(=O)CC5=C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356649211 DQWPTGWKPLXJKS-BABVPZLESA-N 428.613 4.893 0 1 IJAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CCC5=C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2356753571 JLISZLJGTVNTPC-ABZOWLNXSA-N 430.629 4.685 0 1 IJAF Cc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)c1ccc(Br)o1)CC(=O)N2 2456495 QVKYNUOKDZUYJM-HXUWFJFHSA-N 425.282 4.534 0 3 IJAF CCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(C)=O)CC1(CCCCC1)O2 2489243 WDFCOIHOMWULJV-JOCHJYFZSA-N 430.589 4.628 0 1 IJAF O=C(c1ccco1)N1CCN(C(=O)c2cc3c(s2)-c2ccc(Cl)cc2SC3)CC1 9407766 BJRAJJBKWDXXAL-UHFFFAOYSA-N 444.965 4.865 0 1 IJAF O=C(O)c1ccccc1Cn1nnc(-c2cccc(/C=C/c3ccc4ccccc4n3)c2)n1 13452787 UGUUVIBAMVESJA-WYMLVPIESA-N 433.471 4.805 0 1 IJAF CC(=O)Nc1cccc(-c2ccc(NCCC3CCN(Cc4ccccc4)CC3)nn2)c1 13863639 JDECEUXYHCYDKW-UHFFFAOYSA-N 429.568 4.816 0 1 IJAF COC(=O)c1ccc(COc2ccc3cc([C@H]([C@@H](C)N(C)C)n4ccnc4)ccc3c2)cc1 28130819 SNSYASMKLBWRLR-BCHFMIIMSA-N 443.547 4.941 0 1 IJAF O=C(Nc1nnc(-c2ccccc2)o1)[C@H](SC(=S)N1CCCCC1)c1ccccc1 31905220 FFAWKOIHTNVGLG-GOSISDBHSA-N 438.578 4.920 0 1 IJAF O=C(N[C@H]1C[C@H]1c1ccccc1)N1CCC(c2nc(-c3nccc4ccccc34)no2)CC1 43059894 HRCSHGYOQCEMTF-VXKWHMMOSA-N 439.519 4.730 0 1 IJAF Cc1cccc(CNc2cc(N3CCSCC3)cc(CSc3nc(C)c(C)o3)n2)n1 45325018 ARDIAMNHXOVJPO-UHFFFAOYSA-N 441.626 4.847 0 1 IJAF O=C1NCc2ccc3c(c21)C[C@@H](N(CCCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3 45335611 UTCHHJRKMDMXSK-OAQYLSRUSA-N 447.554 4.589 0 1 IJAF COc1ccccc1N1C(=O)CS[C@H]1c1cccc(C(=O)NCCCc2ccccc2)c1 169343546 ZUALFPBZVHADDV-SANMLTNESA-N 446.572 4.836 0 1 IJAF CCc1nc2c(c(-c3ccn[nH]3)n1)C[C@@H](C)N(C(=O)c1cccc(C(F)(F)F)c1Cl)C2 219337694 FJPQFBHNHODIJH-LLVKDONJSA-N 449.864 4.688 0 1 IJAF Cc1ccnc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)cc2)c1 473117400 ZGNCMRAIJPKSGF-UHFFFAOYSA-N 441.575 4.953 0 1 IJAF O=C(Cc1ccsc1)N1[C@H](c2nc3cc(Br)cnc3[nH]2)C[C@H]2CCCC[C@H]21 587026914 NLERXFGAPVGJBV-XYPHTWIQSA-N 445.386 4.857 0 1 IJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3cc(OC)c(OC)cc3[nH]2)c1 587048705 LVQLTTHZPRTXGX-HJWRWDBZSA-N 442.903 4.624 0 1 IJAF Fc1ccc(O[C@@H](c2ccccc2)c2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1F 587151021 OMFNNRHISIFONW-DEOSSOPVSA-N 435.474 4.842 0 1 IJAF O=C(O)CCN(CCc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1)Cc1ccccc1 587193147 BNLGGUDTZDOMMK-UHFFFAOYSA-N 425.838 4.755 0 1 IJAF COc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1NC(C)=O 587339728 UQWFPWAOWQOXIX-UKILVPOCSA-N 435.451 4.773 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1cccc(-c3ccc(S(C)(=O)=O)cc3)n1)CC2=O 587481351 BQKLFAJIAXSAMN-HSZRJFAPSA-N 437.517 4.517 0 1 IJAF COC(=O)c1ncn(-c2c(-c3ccc(F)cc3)[nH]c3c(C)cc(Cl)cc23)c1C(=O)OC 587624633 OCTMWIQHSRAXOZ-UHFFFAOYSA-N 441.846 4.695 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(c2ccc(F)c(F)c2)N1 587724296 GSJCECSYZIHZCU-APBUJDDRSA-N 428.248 4.509 0 1 IJAF COc1cccc(CN2CCC3(CC2)N[C@H](C)Cc2cc(Br)c(F)cc23)c1 587765411 BUVSKBCEQQLJEO-OAHLLOKOSA-N 433.365 4.622 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(C3CCCCC3)cc2)(C(O)O)N1 587828310 SFKFTCSXVNJIJF-FATZIPQQSA-N 448.376 4.724 0 1 IJAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]12CCn1c(O)nc3cccc2c31 961744620 AECFWRKPPCGKGU-AREMUKBSSA-N 446.551 4.541 0 1 IJAF C[C@]1(c2nc3ccc(Cl)cc3[nH]2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962921094 FYJOWOMDIQEWRF-URXFXBBRSA-N 449.894 4.577 0 1 IJAF COc1cccc2c3c(cnc12)CCN[C@]31CCN(C(=O)OCc2ccccc2)CC1(C)C 963056036 KSHDFYNYOJYAPK-HHHXNRCGSA-N 445.563 4.653 0 1 IJAF COc1ccc([C@H]2c3cccc(Br)c3CCN2C)cc1Cn1nc(C)cc1C 963271271 UAKWVVQBZMPYTE-QHCPKHFHSA-N 440.385 4.897 0 1 IJAF COc1cc2c(cc1O)CCN(C[C@@H]1C(=O)O[C@@H]3C[C@]4(C)CCC[C@H](C)C4=C[C@@H]31)[C@H]2C 2356834242 KMOKUWPUBZQPDW-VLNGEVDWSA-N 425.569 4.634 0 1 IJAF COc1ccc(Cl)cc1Cn1c(C)c(C(=O)NCc2cccc(Cl)c2)sc1=O 61906754 ZRSUNHVXLVCJDJ-UHFFFAOYSA-N 437.348 4.512 0 3 IJAF CCCN1CCC(=O)N([C@@H](CSc2ccc(Br)cc2)CC(C)C)CC1 13830518 DFTKBCGXQADCLI-GOSISDBHSA-N 427.452 4.900 0 1 IJAF CCOCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2F)n1 28525181 QGXVXWXXJAXPCL-UHFFFAOYSA-N 425.391 4.630 0 1 IJAF COc1cc(CCNC[C@H](O)c2cccc(Cl)c2)ccc1-c1ccc(C(=O)O)cc1 29131920 DDDSVPBMTTVIPQ-QFIPXVFZSA-N 425.912 4.580 0 1 IJAF O=C(CCc1ccc(COc2ccccc2)cc1)c1ncc(I)o1 29135706 QZPWTLHYARLRIF-UHFFFAOYSA-N 433.245 4.674 0 1 IJAF COc1ccc2[nH]nc(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)c2c1 36241935 LYGHVOBUJSJSHS-UHFFFAOYSA-N 430.556 4.570 0 1 IJAF CC(=O)c1cn(CC(=O)COc2ccc(Oc3ccccc3)cc2)c2ccc(C(=O)O)cc12 49055173 QBWPJILGKSYPSE-UHFFFAOYSA-N 443.455 4.983 0 1 IJAF CS[C@@H](C/C=C(\C)CCC=C(C)C)/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O 169335279 AZHLSEHUCYWWNE-RSXQAZDNSA-N 428.424 4.973 0 1 IJAF COc1ncccc1[C@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695077 XYQUSFSJSKTUIS-UXHICEINSA-N 448.544 4.707 0 1 IJAF Cc1ccc(C(=O)N[C@H]2CC[C@H](CCN3CCC(c4cccc5c4OCO5)CC3)CC2)cn1 169697191 GOXUZWWTKIXHQU-UHGJSFDGSA-N 449.595 4.677 0 1 IJAF COC(=O)Nc1nc2ccc(C(=O)c3ccccc3NC(=O)Nc3ccccc3)cc2[nH]1 225919168 AODILZQVBWAGBQ-UHFFFAOYSA-N 429.436 4.616 0 1 IJAF CCc1cc(O)nc(SCc2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)n1 586966598 KOTFLAKMKOFWCT-UHFFFAOYSA-N 433.253 4.695 0 1 IJAF FC(F)(F)c1cc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c2cn1 587002007 RJFJQYMAOPFVBY-OWOJBTEDSA-N 426.192 4.681 0 1 IJAF CC(=O)OC[C@]1(c2ccc(F)cc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336311 SXRVBXFVDSBLCQ-ISKFKSNPSA-N 442.389 4.627 0 1 IJAF CCOC(=O)c1c(C)[nH]c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C 587343714 DDWBPWCKDOTKGD-OFVILXPXSA-N 437.467 4.927 0 1 IJAF COC(=O)C[C@]1([C@@H](C)c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587352052 NUKDYHYODOFZSW-SJZLBXHKSA-N 434.463 4.996 0 1 IJAF COC(=O)[C@H](Oc1ccc([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1)c1ccccc1 587438556 GMFDLNACMSGIRJ-RMXYQJDTSA-N 444.483 4.651 0 1 IJAF C[C@]1(c2cnc3ccccc3c2C(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587589569 YGUPUBGBCRJSNQ-PXDATVDWSA-N 427.412 4.516 0 1 IJAF Cc1ccc(Cn2cc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)ccc2=O)cc1 587594076 KTMICFKQONWHRI-SQHAQQRYSA-N 439.467 4.614 0 1 IJAF Cc1ccc([C@]2(CC(=O)C(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587723889 YMFDOFVIDPFJCX-ODXCJYRJSA-N 426.276 4.899 0 1 IJAF CCN(CC)c1ccc2cc([C@]3(c4cccs4)NCCc4c(C)ccnc43)c(=O)oc2c1 963070672 PONNKALWXVTOSX-AREMUKBSSA-N 445.588 4.842 0 1 IJAF COc1ccc2c(c1OC)[C@H](c1cc3ccncc3s1)N(C(=O)c1ccccc1N)CC2 963150493 FTFABEQGZGQOJI-QHCPKHFHSA-N 445.544 4.684 0 1 IJAF O=C(O)CCCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccccc1Cl 1772643258 KHGKAKHTWJIELW-UHFFFAOYSA-N 445.846 4.958 0 1 IJAF CC1=C[C@H](CNC(=O)NC(C)C)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 2356320619 WCKBYFAZLOLOFU-NLWGTHIKSA-N 428.552 4.980 0 1 IJAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@H]1[C@@H]2C 2356746812 RQNNMTDEYONKMC-UCMNIJPGSA-N 430.629 4.973 0 1 IJAF CC(C)c1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H](C)CN(C)C)cc1 771988 MZYCLPUPCILOGK-JFJYTDJESA-N 427.976 4.622 0 1 IJAF CC(=O)OC[C@]12CC[C@H](C)[C@](C)(CCc3ccoc3)[C@@H]1CCC=C2COC(=O)CC(=O)O 15155365 XBVDFACAELETOW-MDGXYFOHSA-N 446.540 4.552 0 1 IJAF biogenic O=c1oc(CCN2CCN(c3ccccc3)CC2)c(-c2ccc(-c3ccccc3)cc2)o1 27899628 LEIQVIMVTRJBOB-UHFFFAOYSA-N 426.516 4.932 0 1 IJAF O=C(Nc1nonc1NC(=O)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1 45339281 JBPYAMQWNARBRG-UHFFFAOYSA-N 444.291 4.612 0 1 IJAF C[C@]1(c2ccccc2)C[C@@]1(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)O 49785375 GEQMZNSGLWFPPU-NHCUHLMSSA-N 447.965 4.532 0 1 IJAF O=C(O)C[C@@H](Cc1nc2cc(I)ccc2[nH]1)c1cccc(Cl)c1 72142925 CNMVTZHFKYJUKX-LLVKDONJSA-N 440.668 4.622 0 1 IJAF CN(C)C(=O)c1ccc(-c2cc3cnc(Nc4ccncn4)cc3n2Cc2ccccc2)cc1 82078865 IUGPWCDYWKBSJV-UHFFFAOYSA-N 448.530 4.987 0 1 IJAF Cc1ccc(CNc2ncnc3c2nc(-c2ccccc2)n3CC[C@@H]2CCCN2C)cc1 82179075 FVNYLFVTZRTPIX-QFIPXVFZSA-N 426.568 4.898 0 1 IJAF O=C(N[C@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1)C1CC1 84635771 MCKYDERIYVXFCQ-XMMPIXPASA-N 430.504 4.529 0 1 IJAF CCCCOCCCCCCCCCc1cc2cn([C@@H]3CC[C@H](CO)O3)c(=O)nc2o1 95585032 JTMKYYIEXXANMQ-YADHBBJMSA-N 434.577 4.749 0 1 IJAF CN(C(=O)Cn1c(=O)n2c3c(cc(-c4ccccc4)cc31)CCC2)c1cccc(Cl)c1 95588505 YSMYQWLPNMVPTB-UHFFFAOYSA-N 431.923 4.733 0 1 IJAF COc1nc2ccc(Br)cc2c2c1[C@](C)(OC(=O)N(C)C)c1ccccc1-2 96907773 MDVFTIHGBBMPQC-OAQYLSRUSA-N 427.298 4.948 0 1 IJAF COCCNCc1c(-c2nnc(SC(C)C)n2-c2ccccc2)n(C)c2ccccc12 96933314 LEKGAGCVGMTBKL-UHFFFAOYSA-N 435.597 4.663 0 1 IJAF NC(=O)CCCC[C@@]1(c2ccccc2)CC(O)=C(SCCc2ccccc2)C(=O)O1 100364101 OFDGDJRSSSGLJB-DEOSSOPVSA-N 425.550 4.620 0 1 IJAF CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@](C)(O)[C@@H]2COc2ccc3ccc(=O)oc3c2)C1(C)C 100775757 RIPKCRCUFJSKKD-QYGAUKOWSA-N 442.552 4.707 0 1 IJAF endogenous,in-man CCO/C(O)=C1\C(C)=Nc2ncnn2[C@@H]1c1cn(-c2ccccc2)nc1-c1cccs1 103539464 YWPBMPHNJSRROU-QOJBNDRUSA-N 432.509 4.694 0 1 IJAF Cc1noc(-c2cc3cc(-c4nc(C(=O)N[C@@H](C)c5cccs5)[nH]c4C)ccc3[nH]2)n1 115832141 YSCRZWZJZVDDIJ-NSHDSACASA-N 432.509 4.777 0 1 IJAF COc1ncccc1[C@@H]1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2cc(C)no2)cc1 169696922 QDQNBHXVLBPGGG-OAQYLSRUSA-N 443.507 4.824 0 1 IJAF CCC1(O)CC(N)(c2ccc(-c3nc4n(c3-c3ccccc3)COc3cccnc3-4)cc2)C1 169703882 WVJKVFMFFXKXKV-UHFFFAOYSA-N 438.531 4.718 0 1 IJAF NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccc3ccccc3c2)cc1 473124146 WHZFAJYEXJWWSI-RUZDIDTESA-N 427.529 4.843 0 1 IJAF CC(C)(C)OC(=O)N[C@@H](Cc1nc2cnc(C(F)(F)F)[nH]c-2n1)c1cccc(Cl)c1 587070923 IRJFGFNPKCCDNP-LBPRGKRZSA-N 441.841 4.785 0 1 IJAF COc1ccc(OC)c(Nc2ncc([C@]3(C)CC(=O)c4cc(C)cc(N)c4O3)s2)c1 587411673 FQKMGHXIOJOZHG-QFIPXVFZSA-N 425.510 4.675 0 1 IJAF O=C1C[C@](CS(=O)(=O)c2ccccc2)(c2ccccc2)Oc2c1ccc1c2CCCC1 587533848 WXYIJAJAERWWHV-SANMLTNESA-N 432.541 4.900 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C[C@@H]1CC[C@H](C2)N1Cc1ccccc1 587594172 LUEIGCZWOPCIBG-SHYROUOXSA-N 427.500 4.920 0 1 IJAF CS(=O)(=O)c1ccc2[nH]c(-c3ccc(OC(F)F)cc3)c(C(=O)C(F)(F)F)c2c1 587648882 ITIIMAHREBELSI-UHFFFAOYSA-N 433.354 4.585 0 1 IJAF COc1c(Br)cccc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587677348 KOIYNORGTGAPFH-FVMDXXJSSA-N 429.127 4.983 0 1 IJAF COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Br 587681852 YDDWBTUQNHESDB-VVVCHXIZSA-N 429.127 4.983 0 1 IJAF COC(=O)[C@]1(/C=C/c2cccc(Cl)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587699562 LBDPQPIBCYZUIA-FRGAOCEISA-N 438.724 4.858 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C2CCN(C(=O)OC(C)(C)C)CC2)N1 587768873 MZALCAGTNCROKR-XIKOKIGWSA-N 427.358 4.811 0 1 IJAF COc1ccc2nc(OC)c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cc2c1 587777459 IASWYWNTEBYJHH-BIBXISHDSA-N 431.305 4.777 0 1 IJAF Cc1ccc2c(c1)OC=C(/C=C/C(=O)O)[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587840209 WOIZRUBRQRLRBQ-XOOUMMBASA-N 444.300 4.592 0 1 IJAF O=C(O)c1cc([C@@]2(c3ccc(F)cc3)NC3(CC3)Cc3ccc(Br)cc32)c[nH]1 961611800 DLVLLSXDCVDZLB-JOCHJYFZSA-N 441.300 4.585 0 1 IJAF COc1ccc([C@@]2(CC(C)(C)CC(=O)O)c3c(ccc(OC)c3OC)C[C@@H](C)N2C)cc1 962629688 IDPCSDYRTCRXIV-QUGAMOGWSA-N 441.568 4.723 0 1 IJAF CN(C)C(=O)c1ccc2c(c1)[C@](c1ccc(F)cc1)(c1cc3cc(C=O)ccc3o1)NCC2 962920427 AWJQWZLTQXWICF-HHHXNRCGSA-N 442.490 4.524 0 1 IJAF CC(C)(C)OC(=O)NC[C@@H](Cc1cccnc1)[C@H]1NCCc2c(Cl)cc(Cl)cc21 963115193 UUPUJIAKTQCATO-FOIQADDNSA-N 436.383 4.959 0 1 IJAF O=C1c2cccc3cccc(c23)C(=O)N1CCc1nc2cc(F)ccc2n1C1CCOCC1 1857551192 BBUZWUQUTICDGQ-UHFFFAOYSA-N 443.478 4.519 0 1 IJAF O=C(N[C@H]1CCCC[C@@H]1O)c1cn(Cc2ccc(-c3nccs3)cc2)c2ccccc12 1857758128 POUIVHXXKNHBEO-GMAHTHKFSA-N 431.561 4.846 0 1 IJAF Cc1cccc(Cn2cccc2/C=C2\CC[C@@H]3[C@H]4CCCN5CCC[C@H](CN3C2=O)[C@@H]45)c1 1857772810 BJENLFVPDKMDNS-MBOSCDNPSA-N 429.608 4.723 0 1 IJAF CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356533773 SGIUWJFIDDJBAS-VNICAFTMSA-N 436.677 4.525 0 1 IJAF CN(C)Cc1ncccc1Oc1nc2cc(-c3cccc(Cl)c3)sc2c(=O)n1C 61905399 YEQFSFUGGNLJQQ-UHFFFAOYSA-N 426.929 4.564 0 3 IJAF Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nn1)CC2 579014 DIYDTCOAMMYNOV-UHFFFAOYSA-N 429.402 4.894 0 1 IJAF COc1ccc(NC(=O)c2cc(NC(=O)/C=C/c3ccccc3)c(OC)c(OC)c2)cc1 1662004 CMPPFKJTLMRARR-NTEUORMPSA-N 432.476 4.617 0 1 IJAF Cc1ccc(C(=O)NCc2ccccc2)cc1Nc1ncnc2c1cnn2-c1ccccc1 3926713 FMTBYGXVEULISJ-UHFFFAOYSA-N 434.503 4.798 0 1 IJAF Cc1cccc2c1N(C1CCN(S(=O)(=O)c3csc4ccccc34)CC1)C(=O)OC2 13611799 ZGARBTWYNUXYBQ-UHFFFAOYSA-N 442.562 4.520 0 1 IJAF COC(=O)c1ccc(COc2ccc3cc([C@@H]([C@@H](C)N(C)C)n4ccnc4)ccc3c2)cc1 28130813 SNSYASMKLBWRLR-NIYFSFCBSA-N 443.547 4.941 0 1 IJAF COc1ccc(-c2nc([S@](=O)C(F)(F)C(F)F)[nH]c2-c2ccc(OC)cc2)cc1 28218148 WCAOTVIXPXVNIW-GDLZYMKVSA-N 428.407 4.726 0 1 IJAF CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)NCc3ccccc3)cc2)c1 28822747 SEAZTZMUWJVBFD-UHFFFAOYSA-N 425.488 4.821 0 1 IJAF CCCCCC(=O)Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1 40533463 PAOADJVVXPZLFX-DFIYOIEZSA-N 440.609 4.677 0 1 IJAF CN1CCCc2ccc(NC(=O)c3ccc(-c4cc(C(F)(F)F)nn4C)s3)cc2C1 45322438 WUKHWUVCXIWQLE-UHFFFAOYSA-N 434.487 4.798 0 1 IJAF O=C(c1ccc(F)cc1)C1(c2ccccc2)CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1 49068883 JYKKXZWIXQKXKL-CLJLJLNGSA-N 429.535 4.571 0 1 IJAF CC[C@H](C)N(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1ccc2ccccc2c1 62224939 REEWPGMYPPBRBX-FQEVSTJZSA-N 437.609 4.585 0 1 IJAF COc1ccccc1CCNc1ncc(C(=O)N[C@@H]2CCCC[C@@H]2C)c(-c2ccco2)n1 82142139 FBBGVKOEIXSZQB-FXAWDEMLSA-N 434.540 4.708 0 1 IJAF Brc1cccc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)c1 96168828 RNZSNDNOKQUHGQ-UHFFFAOYSA-N 433.309 4.722 0 1 IJAF CCN(C(=O)C(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)OC12CCCC2)c1ccccc1 103214956 WXLYCQIGJVXZHL-UHFFFAOYSA-N 447.531 4.789 0 1 IJAF COc1ccc(CN2CCN([C@H](c3ccccc3)[C@@H](O)c3cccc(Cl)c3)CC2)cc1 169326414 JJKAILPEWVXKED-FTJBHMTQSA-N 436.983 4.941 0 1 IJAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@@H](c4ccc(F)cc4)[C@@H]4CCCO4)ncc23)ccn1 219756204 CYOIJFNOAYTTME-REWPJTCUSA-N 446.486 4.509 0 1 IJAF Oc1nc(NCc2ccccc2)c2nc(-c3c(-n4cccc4)sc4c3CCC4)nc-2[nH]1 587033112 SXLRGMPIOHLJNO-UHFFFAOYSA-N 428.521 4.630 0 1 IJAF CCOC(=O)c1cnn(-c2ccc(-c3nc4ncc(Cl)cc4[nH]3)cc2)c1C(F)(F)F 587115250 PPICCMQDDRTAKG-UHFFFAOYSA-N 435.793 4.660 0 1 IJAF CC(=O)NC1(c2nc3cc(Br)c(Br)cc3[nH]2)CCC(C)CC1 587234174 HNKKWWQCHRACHY-UHFFFAOYSA-N 429.156 4.629 0 1 IJAF Cc1ccc([C@]2(c3nccn3C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587336827 AVMACGRCJIBFTB-BVAGGSTKSA-N 428.463 4.876 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(F)cc(Br)cc1Br)O2 587381348 HRGHPXHMFWDFLQ-CQSZACIVSA-N 429.083 4.948 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1cc(Br)cc(C)c1OC(F)F)[C@@H](C2)C3=O 587418926 BNSGKRLYWVPPJQ-SGTLLEGYSA-N 425.225 4.856 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(Br)cnc1Cl 587543199 IBSCMFJWFOUYIP-YJBOKZPZSA-N 432.657 4.906 0 1 IJAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4c5cc6c(O)nc(O)nc6nc5CC[C@]4(C)[C@@H]3CC[C@@]12C 587562413 ZNUVYBKJBOXQDW-VTCSXDEBSA-N 435.568 4.914 0 1 IJAF CCOC(=O)C[C@@]1(c2ccc(OC)c(C)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587595379 RKSMWIPPDDXZJI-OZXSUGGESA-N 448.471 4.520 0 1 IJAF CC(C)CS(=O)(=O)c1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587606697 IVEIBNPEUSKKTM-QPPBQGQZSA-N 438.501 4.525 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@]2(F)CCN(C(=O)OC(C)(C)C)C2)N1 587723922 ZPZKRNSLTFLPMH-BYYRLHKVSA-N 445.348 4.687 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@@]2(F)CCN(C(=O)OC(C)(C)C)C2)N1 587723924 ZPZKRNSLTFLPMH-OITMNORJSA-N 445.348 4.687 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(F)c(F)c2)(C2CCNCC2)N1 587725741 RXBIUUCLFDFKBF-QKVFXAPYSA-N 439.319 4.644 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2I)N1 587739305 VEOOMYLKXMZVCP-JDNHERCYSA-N 446.101 4.816 0 1 IJAF COc1cccc([C@@]2([C@@H](C)CN(C)C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587743728 XUFJQJKULSZACW-AYSMAOOMSA-N 435.381 4.572 0 1 IJAF Cc1ccc(-n2nnc([C@@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)c2C)cc1 587755605 BBCAKEWGTXDGFK-ZSEKCTLFSA-N 429.337 4.583 0 1 IJAF CN(C)[C@H](Cn1c(O)ccc1OCCc1ccccc1)c1cccc(Br)c1 587939134 IPEQFIBCEUTIHY-HXUWFJFHSA-N 429.358 4.881 0 1 IJAF CC(=O)C[C@@H]1C(=O)CC(C)(C)C[C@]12NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962961155 QYGQKIOYZBVDJX-AUSIDOKSSA-N 437.502 4.537 0 1 IJAF CCOC(=O)[C@]1(c2ccc(Br)cc2C)c2ccc(F)cc2C[C@H]2CCCN21 963114147 RYCIHUMTPCPTMY-GCJKJVERSA-N 432.333 4.724 0 1 IJAF Cc1c(Cl)cccc1OCc1ccc([C@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)o1 963492567 RRQGSPOFWFAKBP-HTAPYJJXSA-N 427.884 4.523 0 1 IJAF COc1ccccc1C(=O)Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1 1772600486 GORZFWDCYFBLGD-UHFFFAOYSA-N 449.595 4.608 0 1 IJAF CN(C)[C@H]1CN(Cc2c(F)cccc2Br)C[C@@H]1c1cn(C)c2ccccc12 1772612296 ZNFRUVZPVKADAA-VGSWGCGISA-N 430.365 4.610 0 1 IJAF CCO[C@H](C=CC[C@H](C[C@H](CC)c1ccc(O)cc1)S(=O)(=O)O)c1ccc(O)cc1 2356840752 MUEMLSOZJXYVCR-JJEOQYAHSA-N 434.554 4.962 0 1 IJAF CC1=C(C(=O)O)[C@@H](c2ccc(OCCn3c4ccccc4c4ccccc43)cc2)NC(=O)N1 28706620 MWYILUFIXQCFSK-XMMPIXPASA-N 441.487 4.586 0 1 IJAF CN1C(=O)[C@H](Cc2ccc(-c3cccc(Cl)c3)cc2)NC(=O)c2cc(Cl)ccc21 40556738 QIEFANBLSUNGBO-FQEVSTJZSA-N 425.315 4.978 0 1 IJAF O=c1cc(-c2ccccc2)oc2cc(OCCN3CCN(c4ccccc4)CC3)ccc12 66077302 DCNYEYQEMFZQFU-UHFFFAOYSA-N 426.516 4.661 0 1 IJAF CNC(=S)Nc1cccc(-c2nnc(SCC(=O)c3ccc4ccccc4c3)o2)c1 73164668 RZXICYLEBOKISH-UHFFFAOYSA-N 434.546 4.781 0 1 IJAF CC[C@H]1CCCCN1CC(=O)N1N=C(c2cc3ccccc3oc2=O)C[C@H]1c1ccccc1 84605247 SIRAFHSIIDFCTL-URXFXBBRSA-N 443.547 4.735 0 1 IJAF C[C@H](CCC[C@](C)(O)CO)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 118924739 QGFLDSRGMOKMKF-XJZYBRFWSA-N 436.677 4.527 0 1 IJAF CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc3cncnc3c2)CC1 145976778 NIFIPCWJINQXSX-UHFFFAOYSA-N 444.461 4.602 0 1 IJAF NC1=N[C@@](c2cccc(NC(=O)c3ncc(Cl)cc3Cl)c2)(C(F)(F)F)CCS1 147106344 MTLJWYJGDVLCRQ-INIZCTEOSA-N 449.285 4.850 0 1 IJAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H]2OC[C@@]2(CCCCCc2ccccc2)C[C@@H]3[C@H]1C5 253685838 IBJLEVYKQDSTSE-BTLXJWPCSA-N 445.603 4.859 0 1 IJAF CC(C)[C@H](C)C(=O)C[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)C3=CC[C@@]21C 261518476 HIFMMQXBNMUCMW-ILAOCYPDSA-N 446.672 4.899 0 1 IJAF COc1cc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c2cc1OC 587026391 LEOFRFXDOYTLJH-LZQZEXGQSA-N 425.554 4.717 0 1 IJAF COc1cc2nc([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@H]4C3(C)C)[nH]c2cc1Cl 587239568 LLGNBXRHMFVPHY-UZWKXWHHSA-N 435.952 4.780 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cc(I)ccc1F)CC2=O 587470086 CUWCZCSVZCDOFG-LJQANCHMSA-N 440.252 4.969 0 1 IJAF Cc1nc(C(=O)O)c([C@]2(c3cccs3)CC(=O)c3ccc4c(c3O2)CCCC4)s1 587535245 JPBVWJPOABYTQU-JOCHJYFZSA-N 425.531 4.999 0 1 IJAF O=C(O)c1cc(Br)ccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587542523 YOGDKGKETNYPDW-PXNSSMCTSA-N 441.233 4.556 0 1 IJAF Cc1c([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cnn1-c1ccc(Cl)cn1 587551122 DJXLWEJOARJHCS-XUZZJYLKSA-N 447.878 4.812 0 1 IJAF CC(C)(C)OC(=O)N1CCC[C@H]([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1 587581957 JYZLGWVFULKYIQ-BLRRAGTOSA-N 439.508 4.760 0 1 IJAF N=c1[nH]c2ccc([C@]3(c4ccccc4)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2[nH]1 587586100 BCXXZMUTEQRYNH-HOFKKMOUSA-N 449.466 4.586 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC=C2I)N1 587735033 UOJAREFSAHEYQS-VFZGTOFNSA-N 436.106 4.821 0 1 IJAF COc1ccc2c(c1)OC1=C[C@]3(C=CC1=N2)N[C@H](C)Cc1cc(Br)c(F)cc13 587798329 UTLBSFZATCXYCQ-IPQOISQHSA-N 441.300 4.945 0 1 IJAF 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Cc1nc2cccc3c2c(c1[C@H](c1ccccc1)[C@H]1C(=O)Oc2ccc(O)cc2C1=O)CC3 587216163 UKTNBEUYUOOQGK-IZZNHLLZSA-N 435.479 4.897 0 1 IJAF COC(=O)c1cc(Br)c2[nH]c(-c3cccc(NC(=O)C(C)(C)C)c3)nc2c1 587242635 XPNCPKVZEUMBCZ-UHFFFAOYSA-N 430.302 4.764 0 1 IJAF COc1cc(C)c(N)c(-c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)c1 587248503 AKTIJSSJNIADSX-UHFFFAOYSA-N 442.928 4.583 0 1 IJAF C[C@]1(c2ccc(N3CCCC3=O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587343922 LEKXPBJGITZMLT-AOYPEHQESA-N 431.463 4.932 0 1 IJAF CCOC(=O)[C@H](C)[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587349524 PZUGLPWXAXSYCJ-HIXPLRPKSA-N 434.463 4.985 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](c1cccc(Br)c1)([C@H](C)C(=O)OC)CC2=O 587457542 JXUFLIFGJKFRST-MCMMXHMISA-N 447.325 4.777 0 1 IJAF CCCc1c(O)ccc2c1OC1(CCC(C(=O)OC)(c3ccc(F)cc3)CC1)CC2=O 587472049 PCJVPVQORVQMOM-UHFFFAOYSA-N 426.484 4.873 0 1 IJAF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc4c(O)nc(O)nc4n3)CC[C@@H]12 587561413 QFIUDUBDAAOIHD-XTOODLSKSA-N 437.584 4.923 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12c1ccc(O)cc1Oc1cc(O)ccc12 587608719 LQMIHQKTQSMMJR-HSZRJFAPSA-N 440.407 4.815 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(Br)c(N)c2)N1 587678030 MQFOVZCLRUTWMN-XYZCENFISA-N 428.143 4.731 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(SCC(=O)O)c(F)c2)N1 587724071 DOYARCUUHXZMLS-OVWNDWIMSA-N 442.325 4.702 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](CCCNC(=O)OCc2ccccc2)N1 587756991 TXOYUPVLBAAPQL-JLTOFOAXSA-N 435.337 4.870 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](CCCNC(=O)OCc2ccccc2)N1 587758008 WEYXXJXCENNVBT-KBXCAEBGSA-N 435.337 4.870 0 1 IJAF CCOC(=O)/C(=C/c1ccccc1)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587793985 FWLVDQDFRCQQAY-VWXYSHCPSA-N 432.333 4.984 0 1 IJAF CCCCS(=O)(=O)c1cccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587850067 OUNMIWWEVYIFCG-RNODOKPDSA-N 440.378 4.786 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@@H](CC)n1nc(C)c(Br)c1C 587869248 FIHNAAJVHYPUEK-QGZVFWFLSA-N 449.324 4.955 0 1 IJAF C[C@@H]1CCCCN1C(=O)C[C@@]1(C)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 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CCCCc1nc2ccccc2[n+]([O-])c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 1540859 SLYOLFSAKCXCAM-UHFFFAOYSA-N 436.519 4.649 0 1 IJAF CN(CCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccoc1)c1ccccc1 4037267 QXCZPFWQOLRNHD-GGAORHGYSA-N 437.927 4.668 0 1 IJAF CC(=O)O[C@H](C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)/C(C)=C/Cc1c(O)cc(C)c(C=O)c1O 13432947 JBDGCQUQTRLHKA-XCWKDZIXSA-N 430.541 4.671 0 1 IJAF CCCCn1nc(C(C)C)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13760993 KGDCUODBLBTVJQ-UHFFFAOYSA-N 444.539 4.943 0 1 IJAF CCOC(=O)N(C)SN(C(=O)NC(=O)c1c(F)cccc1F)c1ccc(Cl)cc1 36426178 NXAVLCNHFUPWBP-UHFFFAOYSA-N 443.859 4.626 0 1 IJAF CCc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 40914020 OKHFEZCWSGLUKP-UHFFFAOYSA-N 449.942 4.689 0 1 IJAF CCCCn1c2ccccc2c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)OCC)ncc21 49088523 FJXSJGAJHFUTTL-QHCPKHFHSA-N 443.547 4.894 0 1 IJAF CCc1c(C)[nH]c2cc(OCCCN3CCN(c4ccccc4)CC3)c(Cl)cc2c1=O 73224332 QUWHGIDKEIUCTM-UHFFFAOYSA-N 439.987 4.643 0 1 IJAF c1ccc(CCCNc2ncnc3c2nc(CCc2ccccc2)n3C[C@@H]2CCCO2)cc1 82179989 LIETXKHVAGISAM-QHCPKHFHSA-N 441.579 4.835 0 1 IJAF COc1ccccc1CCNc1ncc(C(=O)N2CCCCC2)c(-c2cccc(C)c2)n1 82216813 BYIRURMHVPZYNJ-UHFFFAOYSA-N 430.552 4.741 0 1 IJAF Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(CCC(F)(F)F)C[C@H]34)cc2)c1 95874596 MGHIWFJUGJUZFB-WXFUMESZSA-N 432.530 4.839 0 1 IJAF O=P(O)(O)[C@H](O)c1ccc(-c2cccc([C@H](O)c3ccc(Cl)c(Cl)c3)c2)cc1 96284977 KYNFSOSPDJUFDE-PMACEKPBSA-N 439.231 4.911 0 1 IJAF O=C(O)c1ccc(CN2[C@H]3CC[C@@H]2C[C@H](Nc2ccc(Cc4ccncc4)cc2)C3)cc1 100079453 XNUHGONXUBOCBU-OOSCYNTBSA-N 427.548 4.978 0 1 IJAF CC(C)n1nc(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c2c(N)ncnc21 140205060 KLBQUOQZSUTQHC-UHFFFAOYSA-N 440.429 4.928 0 1 IJAF Cc1ccc(-c2cc(C(=O)N[C@H](C)c3cnccn3)cc(N(C)C(=O)C(C)C)c2)c(F)c1 142656435 YGZQLEPIOWHHLS-QGZVFWFLSA-N 434.515 4.701 0 1 IJAF CCc1nn2c(C)cc(C)nc2c1Cc1ccc(-c2nnc([C@H]3CC[C@H](N)CC3)o2)cc1 149621043 ZKHPMGNFNOOSQX-BGYRXZFFSA-N 430.556 4.534 0 1 IJAF CCCc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CCCCC2CCN(C)CC2)cc1 199945126 OYNUBGTVBHOARA-UHFFFAOYSA-N 446.661 4.536 0 1 IJAF CCC(=O)[C@H]1[C@H](c2ccc3cc(I)ccc3c2)C[C@H]2CC[C@H]1N2C 253691778 HPOGLTQFYAJYLV-HDAAZOAOSA-N 433.333 4.990 0 1 IJAF COc1ccc(C(=O)Nc2ccc(OCCN3CCCC3)cc2)c(-c2cccc(O)c2)c1O 299857016 LXPIOEKBOKUEHH-UHFFFAOYSA-N 448.519 4.500 0 1 IJAF O=C(O)/C=C\c1ccccc1-c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 586878991 ISQYXKFNIHVBSX-WAYWQWQTSA-N 427.176 4.989 0 1 IJAF O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(-c3cccc(CO)c3)[nH]c2c1 586895144 QVVVKXXKYHUGGH-UHFFFAOYSA-N 447.438 4.542 0 1 IJAF CC[C@@H]1CCc2c(sc3nc(-c4ccc(-c5nc6c(N)nccc6[nH]5)cc4)nc(O)c23)C1 587038140 LKZWDDMCCCSZNI-GFCCVEGCSA-N 442.548 5.099 0 1 IJAF CC(C)(C)OC(=O)NCc1ccc(-c2nc3cc(C(F)(F)F)cnc3[nH]2)c(C2CC2)n1 587230369 TZWTXYDRGIJZPC-UHFFFAOYSA-N 433.434 4.941 0 1 IJAF Cc1ccc2c(ccc3nc([C@]4(NC(=O)OC(C)(C)C)[C@@H]5CCCO[C@@H]5C4(C)C)[nH]c32)n1 587238612 FDCPCZIUISMHJT-UHUZZHMISA-N 436.556 4.975 0 1 IJAF Cc1ccc(C(=O)N2CCC3(CC2)Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)cc1 587342695 GNXWEQAYYFJEBA-XMMPIXPASA-N 445.490 4.874 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1ccc(Oc4ncc(Br)cn4)cc1)[C@@H](C2)C3=O 587418282 OIWBNMBRDDUNQZ-OXJNMPFZSA-N 439.265 4.529 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(I)c1 587566870 AYMFFFDJMNSBMN-FXAWDEMLSA-N 444.224 4.700 0 1 IJAF CCOC(=O)c1cnc(Cl)cc1-n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655330 CCICZMOHOVFDCG-UHFFFAOYSA-N 441.821 4.556 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2cccnc2)(C(F)(F)F)N1 587701049 BREODCCMMTYROR-BTDLBPIBSA-N 431.227 4.548 0 1 IJAF CCOC(=O)[C@@]1(c2ccc(F)c(Cl)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587716678 JPUALYQLBLPSQA-DGIBIBHMSA-N 444.703 4.722 0 1 IJAF CCOC(=O)C[C@@]1(c2ccc(F)c(C)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587717820 LSZDYMAXXWMBFQ-ZSEKCTLFSA-N 438.312 4.767 0 1 IJAF COC(C)(Cc1ccccc1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21)OC 587792116 LDQOJJHVVHTSES-JLCFBVMHSA-N 436.365 4.937 0 1 IJAF COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(C(=O)O)oc12 587825530 ALVMFQRFZYZDGO-NIVTXAMTSA-N 434.261 4.665 0 1 IJAF COc1ccccc1[C@]1(C)C[C@@H]1c1nc2c(Br)cnc(Br)c2[nH]1 587929183 GUPABWAENTYTGG-QGHHPUGFSA-N 437.135 4.937 0 1 IJAF C[C@]1(c2cnc3[nH]cnc(Cl)c2-3)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962646951 VKMIYWFYFGCSHD-UQBPGWFLSA-N 429.955 4.573 0 1 IJAF Cc1nn(-c2ccc(Cl)cc2)cc1[C@@H]1c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962676045 XJYRDEFJLPSECQ-DHLKQENFSA-N 446.938 4.570 0 1 IJAF COc1cc2c(cc1OC)[C@](C)(c1ccc(S)cc1)N(C(=O)c1ccccc1N)CC2 963136958 HEADNLDJUYICER-VWLOTQADSA-N 434.561 4.537 0 1 IJAF COc1ccc(-c2nc(NCC(=O)N3CCCCC3)sc2-c2ccc(OC)cc2)cc1 1772632366 IGMFGKBKHCJMRZ-UHFFFAOYSA-N 437.565 4.919 0 1 IJAF CN1CCOc2c1cnn1c(-c3ccc4cccc(NC5CCC(C)(C)CC5)c4n3)nnc21 1857583138 VRTGLHNTXQKOQL-UHFFFAOYSA-N 443.555 4.549 0 1 IJAF C=CC(=O)N1CCC[C@@H](n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)C1 1857600829 AZGPGOIEBOBKNI-MRXNPFEDSA-N 447.564 4.562 0 1 IJAF C[C@@H]1C2=CC(=O)OC2=C[C@@H]2[C@@H]1C[C@H](OC(=O)c1ccccc1)[C@]1(O)C(C)(C)CCC[C@]21C 2356783269 LADWTXZKKXBSLF-QRVNRWKPSA-N 436.548 4.812 0 1 IJAF CC1(C)[C@H]2CC(=O)O[C@@]3(C)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]2(C)C=C[C@H]1O 3978204 NCNXULVCMORARX-JWKXCQPYSA-N 440.536 4.505 0 1 IJAF in-vitro CC(C)=C[C@@H](O)c1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3 14610283 JLXVVGBAZGCWMJ-QGZVFWFLSA-N 436.460 4.761 0 1 IJAF biogenic COc1cc([C@@H]2CN=C(c3ccc4c(ccn4CC(F)(F)F)c3)O2)cc(OC)c1OC 27524699 VJEKHHIHEAYQCU-IBGZPJMESA-N 434.414 4.748 0 1 IJAF CC[C@@H]1C=CC(=O)O[C@@H]1[C@H](C)C[C@@H](C)[C@@H](O)C[C@H](O)/C=C\C=C\c1cccc(O)c1Cl 36465269 PYYRNYVESSAKJY-LBGQEUFOSA-N 448.987 4.897 0 1 IJAF CCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O 40406132 AJCMEBINTIHGEB-UHFFFAOYSA-N 425.576 4.937 0 1 IJAF CCCN(CCCCn1ccc2ccc(F)cc21)[C@H]1COc2c(F)ccc(C(N)=O)c2C1 40940279 JDYYDLOQTJPFPM-LJQANCHMSA-N 441.522 4.514 0 1 IJAF in-vitro CC[C@@H]1CCCCN1C(=O)[C@H]1CC(=O)N(c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1 58502103 JIKLNGYWLDDBOL-VPHKFGTKSA-N 436.552 4.589 0 1 IJAF O=C(NCc1cccc(C(F)(F)F)c1)c1cnc(N2CCCC2)nc1-c1ccccc1 82133845 NFRNHWJPDUOQKJ-UHFFFAOYSA-N 426.442 4.693 0 1 IJAF CC(C)CN(C)c1ncc(C(=O)NCc2ccccc2Cl)c(-c2ccc(F)cc2)n1 82140661 ZJQPZJDSBQQAFX-UHFFFAOYSA-N 426.923 4.958 0 1 IJAF COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccc(OC(F)(F)F)c3)ccc1O2 95577482 LHGYIKYEZVLFIW-QFIPXVFZSA-N 442.393 4.955 0 1 IJAF O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(C2=NO[C@H](c3ccc(F)cc3)C2)cc1 103215511 MTYPXNULIDDLQT-FQEVSTJZSA-N 439.393 4.932 0 1 IJAF CCc1sc(C(=O)CCc2cc(C)c(OC[C@@H](O)CO)c(C)c2)c2c1CC1(CC2)CC1 103258554 KWUVQUSVXCJLCZ-IBGZPJMESA-N 442.621 4.744 0 1 IJAF COC(=O)N(OC)c1ccccc1COc1cc(C(F)(F)F)nc(Nc2ccccc2)n1 103289200 CAEMHUWGKIOTHE-UHFFFAOYSA-N 448.401 4.952 0 1 IJAF O=C(CSc1n[nH]c2c3ccccc3nc-2n1)Nc1cc(C(F)(F)F)ccc1Cl 104083583 CHVHCEAFZWWVMZ-UHFFFAOYSA-N 437.834 4.861 0 1 IJAF CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2[nH]1 116252288 MQJGSSWIJFYXBO-UHFFFAOYSA-N 446.425 4.569 0 1 IJAF CN1[C@H]2CC[C@H]1[C@@H](C(=O)Nc1cccc(Br)n1)[C@@H](c1ccc(Cl)cc1)C2 254119854 LEESYDIUWLXOSV-RCJHGTSTSA-N 434.765 4.703 0 1 IJAF CC(C)COc1cc2nc([C@H]3CSCN3C(=O)C(C)(C)C)[nH]c2cc1Br 587043098 PEDZHOXAKYXUSQ-OAHLLOKOSA-N 440.407 4.980 0 1 IJAF CCOc1n[nH]c(-c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)c1Cl 587064962 IYTTWGZTGWGIRT-UHFFFAOYSA-N 425.592 4.666 0 1 IJAF CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3cc(Br)c(F)cc3[nH]2)c1 587204592 XFFXDQFUKIHJMG-UHFFFAOYSA-N 433.281 4.982 0 1 IJAF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 587223839 GTAJCFTZKGRCNB-OAHLLOKOSA-N 428.517 4.923 0 1 IJAF Nc1ncc(-c2cccc(-c3nc4cc(C(F)(F)F)c(Br)cc4[nH]3)c2)cn1 587254535 LTTTUTJAFCJZMV-UHFFFAOYSA-N 434.219 5.050 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@H](F)[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587332175 CKWTZLNITOLZMS-DCLXLUIPSA-N 445.462 4.608 0 1 IJAF CCO[C@H](C)c1ccc([C@@]2(CN)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587339445 UBCOHVUXCQKSGB-RCQUUQHHSA-N 435.495 4.842 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1ccccc1OCC(=O)N1CCC(C)CC1)CC2=O 587473778 CDMUTXCVXFQRRT-XMMPIXPASA-N 437.536 4.689 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccc(Cl)cc1)c1ncccn1 587545534 HAKUDKWJYIEIHP-RDPSFJRHSA-N 430.847 4.741 0 1 IJAF CNc1cccc2c1[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C2=O 587580173 RGCVEIOVBRJLON-RBJSKKJNSA-N 449.462 4.884 0 1 IJAF C[C@H](Oc1ccc2ccc(=O)oc2c1)[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610233 PNPPPICKGDOTCI-AQYHOGPUSA-N 444.439 4.686 0 1 IJAF COC(=O)C[C@@]1(c2ccccc2Cl)N[C@H](C)Cc2ccc(F)c(Br)c21 587697709 OTOKDPMRLKCMFP-WYRIXSBYSA-N 426.713 4.583 0 1 IJAF Cc1nc([C@]2(C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccn12 587710088 QLKUUAJAWQWSEO-MLCYQJTMSA-N 442.254 4.884 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3CC4(C[C@H]3C2)OCC(C)(C)CO4)N1 587840575 ZKNJAQKOVJJQRG-XKDRDYDWSA-N 438.381 4.907 0 1 IJAF COc1ccc(NC(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)cc1C(=O)O 653916050 VEGKCTKXQSPOJM-UHFFFAOYSA-N 427.360 4.546 0 1 IJAF COc1ccc2c(c1OC)[C@]1(CCC[C@@H](NC(=O)OCc3ccccc3)C1)N(C)[C@@H](C)C2 962635848 MUZNACPHBRUYML-CNDUHNDJSA-N 438.568 4.645 0 1 IJAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@]2(C=C(c3ccccc3)Oc3ccccc32)N1 962978553 RSGDNKMMMCQGIC-UUOWRZLLSA-N 439.845 4.894 0 1 IJAF COc1cc2c(cc1OC)[C@H](CCc1ccccc1F)N(C(=O)c1ccccc1N)CC2 963143703 SEXHXEBMXMLCMR-QHCPKHFHSA-N 434.511 4.798 0 1 IJAF Cc1cccc2c1[C@@H](c1cccc3nccnc13)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963863240 RFKFTPRQMQADFW-UZUQRXQVSA-N 433.508 4.664 0 1 IJAF CC(C)(C)OC(=O)NCCCC(=O)O[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl 1857549298 IHOPDSRNUUYNNJ-KRWDZBQOSA-N 442.343 4.779 0 1 IJAF Cc1nn(-c2ccccc2)c(-n2ccnc2)c1[C@@H]1CC(c2ccc(Br)cc2)=NN1 1857576621 BLAUNTSFVSRWPA-FQEVSTJZSA-N 447.340 4.568 0 1 IJAF Cc1ccc2c(c1)nc(CCN1C(=O)c3cccc4cccc(c34)C1=O)n2-c1ccncc1 1857602765 VFDVYUMIEWOVJX-UHFFFAOYSA-N 432.483 4.721 0 1 IJAF COc1ccc([C@@H]2Oc3c(CC=C(C)C)c(O)cc(O)c3C(=O)[C@@H]2O)cc1CC=C(C)C 2356556426 ALCAFLALNBQWMG-DQEYMECFSA-N 438.520 4.801 0 1 IJAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@@H]1[C@@H]2C 2356611197 OSMUXUOZBJAURW-HLTLJNNQSA-N 430.629 4.973 0 1 IJAF CC1=C[C@H](CNC(=O)C2CCCCC2)[C@@H](C(C)C)C[C@H]1CC(=O)NCc1cccnc1 2356757039 OMZVXPKHJJUTHR-RBZQAINGSA-N 425.617 4.639 0 1 IJAF COc1ccc(-c2noc(-c3c(F)cccc3Cl)c2C(=O)N[C@@H]2CCCC[C@H]2O)cc1 776877 NNHBECHWNHDTCN-QZTJIDSGSA-N 444.890 4.843 0 1 IJAF COc1ccccc1NC(=O)C1=C(C)N=C2CCCC(O)=C2[C@@H]1c1ccc2c(c1)OCO2 6529681 GYQHBFWUZXAGAG-HSZRJFAPSA-N 432.476 4.871 0 1 IJAF COC(=O)c1sc2nc(CN3CCC(C)CC3)ccc2c1NC(=O)c1ccc(C)s1 11979355 VNPPUTWGJJKZQV-UHFFFAOYSA-N 443.594 4.937 0 1 IJAF Nc1ccc(-c2ccc(N3CCN(c4ccccc4)CC3)cc2)cc1NC(=O)c1cccnc1 29126956 OCJOBHTXEMUYMU-UHFFFAOYSA-N 449.558 4.910 0 1 IJAF CCCCN(CC(=O)N1c2ccccc2-n2cccc2[C@@H]1c1ccc(OC)cc1)C(=O)CC 35229148 QRXQVUIAEDXIOU-MHZLTWQESA-N 445.563 4.961 0 1 IJAF CN(C)C12CCN(CCN)C([C@H](c3ccc(Cl)cc3)C1)[C@@H](c1ccc(Cl)cc1)C2 40421453 SFTYSIKUZZQXOM-KFGJODCASA-N 432.439 4.988 0 1 IJAF CCC(=O)N(Cc1ccccc1)C[C@H](O)COc1ccccc1C(=O)CCc1ccccc1 40584881 IIYNHMGEDICQTE-DEOSSOPVSA-N 445.559 4.681 0 1 IJAF CCOc1ccc(Br)cc1/C=C/C(=O)Nc1ccc2c(c1)CCCN(C)C2 45228080 CYAPOTVSLHPRAV-YRNVUSSQSA-N 429.358 4.878 0 1 IJAF C[C@H]1[C@@]2(O)[C@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 70454017 SYYHBUHOUUETMI-IULHFPJWSA-N 430.629 4.829 0 1 IJAF CCCN(CCC)c1cc(N(CCOC)c2ccc(OC)cc2Cl)nc2ccnn12 72119741 RNSSSYXWTPONBR-UHFFFAOYSA-N 431.968 4.802 0 1 IJAF Cc1ccccc1-c1nc(C(=O)NCc2ccc(C(=O)NCC3CCCCC3)cc2)co1 82069746 YQIBYBRGKOKOEO-UHFFFAOYSA-N 431.536 4.890 0 1 IJAF C[C@@]12C[C@@H]3C[C@@H](CC(CC(=O)NCCN4CCN(c5cccc(Cl)c5)CC4)(C3)C1)C2 100840446 LJTITIHCGJAMRX-UFKBZBDSSA-N 430.036 4.575 0 1 IJAF C[C@]12O[C@H](c3ccccc3)[C@H](c3ccccc3)N1C(=O)[C@]1(C(=O)OCc3ccccc3)C[C@H]12 195425880 COQHVGKKFNVPQW-ZQFINEHZSA-N 439.511 4.807 0 1 IJAF COc1cc(F)ccc1-c1nc(Nc2cccc(C[S@@](=N)(=O)C3CC3)c2)ncc1F 206905620 ARWADAMVSZOLNL-SSEXGKCCSA-N 430.480 4.883 0 1 IJAF CCOC(=O)[C@H]1CN(Cc2ccc(Cl)cc2F)CC[C@H]1NC1C2CC3CC(C2)CC1C3 253907974 VRYVVFVZEJRXMI-QJJBQBOLSA-N 449.010 4.647 0 1 IJAF CS(=O)(=O)c1ccccc1Oc1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12 299834282 RULTVKUCIIFLBJ-UHFFFAOYSA-N 439.924 4.658 0 1 IJAF CCOc1cc(/C=C\c2nc3ccc(C(=O)N(C)C)cc3[nH]2)cc(Br)c1OC 586978051 KPUQXODFKACJEB-TWGQIWQCSA-N 444.329 4.605 0 1 IJAF Cc1cc2nc(CCn3ncc4cc(Br)ccc43)[nH]c2cc1Br 587003282 SMVPBQJDIWTVAQ-UHFFFAOYSA-N 434.135 4.989 0 1 IJAF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2cccc(OC(F)(F)F)c2[nH]1 587113991 SZZQRACTZASXJG-KRWDZBQOSA-N 431.336 4.880 0 1 IJAF CC(C)(C)OC(=O)NC[C@]1(C2CC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587331106 AJMBVZIRJXSNPV-HYBUGGRVSA-N 427.472 4.564 0 1 IJAF Cn1ccnc1[C@]1(c2cccc(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332158 JHIDSSWZNYUMPZ-RCZVLFRGSA-N 432.426 4.707 0 1 IJAF C[C@H](Oc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1)C(=O)O 587349827 QPLZKAMGFNGZLO-STUVRUMRSA-N 436.435 4.658 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1cn(C(=O)OC(C)(C)C)c4ccc(OC)cc14)[C@@H](C2)C3=O 587431480 PBNXSJILAFQAGW-GAJHUEQPSA-N 435.476 4.930 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(Br)cc1N1CCOCC1)CC2=O 587457572 KORIIEFYPYLEQR-OAQYLSRUSA-N 446.341 4.650 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1c(C(=O)O)[nH]c3ccc(Br)cc13)CC2=O 587460683 VOVDBVPXCHSCMK-KRWDZBQOSA-N 444.281 4.993 0 1 IJAF C[C@]1(c2ccc(N)c(Br)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540176 LTYJEJLHOHWJIE-GHTZIAJQSA-N 426.266 4.614 0 1 IJAF CC(C)(C)OC(=O)N1CCC(C[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587584061 VPPKVLZETYPJED-SFTDATJTSA-N 439.508 4.760 0 1 IJAF Cc1cncc(Oc2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)n1 587586622 IZEPTHGSUFCLGY-RCZVLFRGSA-N 426.428 4.986 0 1 IJAF CCOC(=O)[C@]1(c2ccc3ccccc3c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587596810 PFATZPNFHMKLPH-WNCULLNHSA-N 440.451 4.966 0 1 IJAF COC(=O)c1ccc2c(c1)CCCC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587597373 YYQZLYXCMOSIDD-ATIYNZHBSA-N 430.456 4.762 0 1 IJAF COC(=O)c1cc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2-c2ccc(Cl)cc2)c[nH]1 587648483 AJTFUGCAKKMANM-UHFFFAOYSA-N 428.897 4.674 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2c(C(F)(F)F)nn(C)c2Cl)N1 587723820 YDOZXGLCQDLRJB-KWKYVRJSSA-N 440.666 4.792 0 1 IJAF COc1cccc([C@@]2(c3cccnc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587770548 AKSPLSSFGKBVLW-PEBXRYMYSA-N 427.317 4.818 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2cccnc2)(c2ccc3c(c2)CCO3)N1 587771645 BZNLDZONZSWXDY-PSLXWICFSA-N 439.328 4.744 0 1 IJAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2c(C)nc(C)cc2[nH]1 587786154 CZBFYWLWIGZZMO-UHFFFAOYSA-N 449.463 4.549 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1NC(=O)c1ccccc12 587795644 RXKSCQAEOWOXAO-JCQPUDPBSA-N 437.312 4.980 0 1 IJAF CCOc1ccc([C@]2(CCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587800887 HWCLVPNJEASTML-ASSNKEHSSA-N 436.321 4.630 0 1 IJAF COC(=O)c1ccc2[nH]cc([C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)c2c1 587801015 CDBWMUCPNWTORV-FIKIJFGZSA-N 431.305 4.654 0 1 IJAF C[C@H](Oc1ccc2ccc(=O)oc2c1)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587845149 YWMYCNMHAJBJDP-GPAUDHNESA-N 446.316 4.912 0 1 IJAF CCOC(=O)CC[C@@]1(c2cccnc2Cl)c2ccsc2CCN1Cc1cccn1C 962372985 LESBYKFLJOVCGZ-QHCPKHFHSA-N 444.000 4.780 0 1 IJAF CCOc1ccc([C@]2(c3cnccc3C)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)cc1 962629415 HQEFWCBTKJKPEW-XHCCPWGMSA-N 432.564 4.974 0 1 IJAF Cc1cccc(-n2cc([C@H]3NCC4(CCOCC4)c4cccc(C(F)(F)F)c43)cn2)c1 962962485 VUJCCQJWNJNKFA-JOCHJYFZSA-N 427.470 4.940 0 1 IJAF Cc1ccnc2c1CCN[C@@]21C[C@H](C)CC(=O)[C@@H]1CC(=O)c1ccc(Cl)cc1Cl 963070550 OBJARQJAWPADOM-ZGJHTFNLSA-N 431.363 4.926 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(CC(=O)c1ccc(C)cc1O)c1cccc(F)c1 963611123 PPIITGUNLCLSGG-SOKVYYICSA-N 449.522 4.908 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@H]2c1cc(Cl)cc(I)c1 963629157 AIDRGDOWJVXQFK-YPMLDQLKSA-N 443.712 4.585 0 1 IJAF CNc1ccc([C@]2(C)c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)cc1N 963914323 HPKHZRMRASSZOB-IQGLISFBSA-N 439.556 4.519 0 1 IJAF COC(=O)c1ccc(-c2cnc3ncn([C@H](C)c4ccc5ncccc5c4C)c3n2)cc1F 1857585601 RXPJUSVEZJBXHS-OAHLLOKOSA-N 441.466 4.885 0 1 IJAF CC=C(C)C(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)[C@@H]1O 2356337099 VLFYYOVMWNJQBE-NWIMNOAMSA-N 442.688 4.937 0 1 IJAF COc1ccc(-c2coc3cc(OCC=C(C)CC[C@@H](O)C(C)(C)O)ccc3c2=O)cc1 2356603372 AQMCMECFWIVQQR-XMMPIXPASA-N 438.520 4.706 0 1 IJAF C[C@@H]1CO[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC[C@H]5C(=O)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(=O)C1 2356649824 ZUSFBOUWGDEMLZ-GNYWBZHLSA-N 430.629 4.815 0 1 IJAF CCOc1cccc(-c2onc(-c3ccccc3F)c2C(=O)N[C@H](CO)[C@H](C)CC)c1 775189 BOONWRKRTIRURO-FOIQADDNSA-N 426.488 4.683 0 1 IJAF COc1ccccc1-c1onc(-c2ccccc2F)c1C(=O)NCCOc1ccccc1 2482587 KNGQCISMBHWTIW-UHFFFAOYSA-N 432.451 4.965 0 1 IJAF O=C(Nc1nc2sc3c(c2c(=O)s1)CCN(Cc1ccccc1)C3)c1ccccc1 13678184 QDDVJCPULGTTAC-UHFFFAOYSA-N 433.558 4.529 0 1 IJAF CC(C)CCC[C@@H](N[C@@H](Cc1ccc2c(c1)oc1ccccc12)C(=O)O)P(=O)(O)O 27553982 YKDCMMCHDYEGSQ-RXVVDRJESA-N 433.441 4.501 0 1 IJAF COc1ccc([C@@H](CNCCc2ccc(C)cc2)N2CCN(C3CCCCC3)CC2)cc1 28523902 ZZMPTQZANQVWEF-MUUNZHRXSA-N 435.656 4.827 0 1 IJAF CC(C)(C)OC(=O)C1=C(N2CCCC2)[C@H]2c3ccccc3S[C@@]12C(=O)OC(C)(C)C 34819607 GRPTXKXXBXTROF-MZNJEOGPSA-N 429.582 4.662 0 1 IJAF COc1ccccc1-n1c([C@@H](C)N(C)C(=O)Nc2ccccc2F)nc2ccccc2c1=O 35072439 VWDQONXSWSXZKC-MRXNPFEDSA-N 446.482 4.758 0 1 IJAF Cc1cc(C)nc(NC(=S)N2CCN(c3cc(C(F)(F)F)nc4ccccc34)CC2)c1 95566833 KZFHCEFEJNGUPX-UHFFFAOYSA-N 445.514 4.784 0 1 IJAF COC(=O)c1ccccc1-c1nn2c(Nc3nc4ccc(Cl)cc4s3)nnc2s1 98084864 HXZLOPSQMJYPBY-UHFFFAOYSA-N 442.913 4.646 0 1 IJAF CCS(=O)(=O)N(C[C@@H]1CCCN1C(=O)OC(C)(C)C)c1sc2ccccc2c1C 115230212 YBCDYNQLDJNEOL-INIZCTEOSA-N 438.615 4.765 0 1 IJAF CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCO3)ncc1C(F)(F)F 115618202 IQCBETQVXZDQOC-UHFFFAOYSA-N 430.386 4.676 0 1 IJAF O=C(O)COc1cccc(-c2ccc(F)c3c2CN(C(=O)OCc2ccccc2)CC3)c1 144030801 QOWRXMVCEDFJEZ-UHFFFAOYSA-N 435.451 4.651 0 1 IJAF COc1ccc2c(c1)c(CC(=O)NC[Si](C)(C)C)c(C)n2C(=O)c1ccc(Cl)cc1 196255108 ZITTWBUUMSXDPS-UHFFFAOYSA-N 443.019 4.836 0 1 IJAF Cn1cnc2ccc(-c3cccc(OC[C@@H](O)CN4CCc5ccccc5C4(C)C)c3)cc21 220904628 OAPBMLZXOCHISC-QHCPKHFHSA-N 441.575 4.773 0 1 IJAF CC(=O)O[C@@H]1CC[C@@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)/C=C/c4ccccc4)[C@]12C)C(C)(C)O3 238779752 DQWLBHRONRCNFM-NCFTYFIVSA-N 426.553 4.937 0 1 IJAF Cc1cc(-c2n[nH]c3cc(NC(=O)NCc4ccccc4OC(F)(F)F)ncc23)ccn1 261073382 ALRXHZLLZPXDFM-UHFFFAOYSA-N 442.401 4.549 0 1 IJAF Cc1cc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c2cc1Br 586970031 SLAACDOMEDLGAZ-UHFFFAOYSA-N 445.298 4.705 0 1 IJAF CCOc1cc(/C=C\c2nc3cccc(C(=O)OC)c3[nH]2)cc(Br)c1OC 586977357 FQLZYWFLDVQJMW-HJWRWDBZSA-N 431.286 4.690 0 1 IJAF COc1ccc2nc(-c3cc(OC)c(OC)cc3NC(=O)c3ccccc3Cl)[nH]c2n1 587055427 BXKMVZYEDBAOTF-UHFFFAOYSA-N 438.871 4.556 0 1 IJAF COC(=O)c1ccnc2[nH]c(/C=C\c3c(C)nn(Cc4ccc(Cl)cc4)c3Cl)nc12 587088487 XVJBVGKDFILAQG-FPLPWBNLSA-N 442.306 4.775 0 1 IJAF Nc1nc(O)c2nc(-c3cccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)[nH]c2n1 587111165 KDKPJPXWTOOVDY-UHFFFAOYSA-N 439.319 5.012 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(Br)nc1Br)CC2=O 587458506 KBMMMHAZDGPBPW-CQSZACIVSA-N 441.119 4.971 0 1 IJAF CCOC(=O)c1[nH]c2c(c1C)[C@]1(CCC2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587788754 AAKSJPGVUIJFMT-WIUDPPPLSA-N 435.337 4.516 0 1 IJAF COC(=O)c1ccc([C@]2(c3cc[nH]c3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587792524 ONVGOYUVMVTBPN-MCMMXHMISA-N 443.316 4.529 0 1 IJAF COc1ccc([C@]2(CCc3ccc(Cl)cc3)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962898733 FPVMUFAGBCKLDC-DHLKQENFSA-N 439.914 4.963 0 1 IJAF CC(C)c1nn(C)c2c1[C@@](c1ccc(Br)cc1)(c1ccc(Cl)nc1)NCC2 962921454 NOVQNJHQMOJNNG-OAQYLSRUSA-N 445.792 4.792 0 1 IJAF Cc1ccc([C@@]2(C(F)(F)F)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963153611 WPJMEEBMGRVJPJ-LIRRHRJNSA-N 442.459 4.504 0 1 IJAF Nc1c(C(=O)O)cnn1-c1ccc(C[C@H](C(=O)c2ccccc2)c2ccc(F)cc2)cc1 1772645242 JEGYZHLYMLZIIW-NRFANRHFSA-N 429.451 4.501 0 1 IJAF CCCCCCC1=NO[C@H](c2cccc3ccccc23)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4294966 JWCFIPAHJRZMQB-TZRRMPRUSA-N 435.568 4.639 0 1 IJAF O=S(=O)(c1cccc2ccccc12)N1Cc2cc(O)ccc2[C@H](c2ccc(O)cc2)C1 12353878 LXRCRKABAIYOCQ-DEOSSOPVSA-N 431.513 4.587 0 1 IJAF CCc1ccc(Nc2cnn(C34C[C@H]5C[C@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1 13521919 FVNYRNADUNTVPI-UPFYTXMWSA-N 441.959 4.973 0 1 IJAF O=C(O)Cn1c(=O)n(Cc2ccc(Cl)c(Cl)c2)c(=S)c2cc(Cl)ccc21 13649902 XRSWAZYGIKCOAG-UHFFFAOYSA-N 429.712 4.626 0 1 IJAF O=C1c2ccccc2C(=O)N1CCCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1 27405987 VURPIGYSDZFRHH-UHFFFAOYSA-N 431.511 4.863 0 1 IJAF CN(C)CCCNc1nc(NC2CCCCCC2)nc(NC23CC4CC(CC(C4)C2)C3)n1 29038898 UBLULRWJWPPBLK-UHFFFAOYSA-N 441.668 4.751 0 1 IJAF CNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(C(F)(F)F)c4)[nH]c3c2)ccn1 40406993 ANGSQGHXKXNCNG-UHFFFAOYSA-N 427.386 4.872 0 1 IJAF O=C(NCc1cccc(-c2cccc(CN3CCCCC3)c2)c1)c1ccc2c(c1)OCO2 40952687 JVKWHJYNBOKMGU-UHFFFAOYSA-N 428.532 4.998 0 1 IJAF Cc1nc(-c2c(Cl)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)N(C)O)c(F)c2)no1 45370792 WDZNDOBQLLBTGU-MRVPVSSYSA-N 440.262 4.645 0 1 IJAF O=S(=O)(NC[C@H](c1ccccc1)N1CCCCCC1)c1ccc(Cl)cc1Cl 58519386 YLQQOTSPLJIVLY-LJQANCHMSA-N 427.397 4.889 0 1 IJAF CC(C)[C@]1(c2cc(-c3ccccc3)c(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)NC1=O 71341864 ZZGFQAOGVLQGFU-HHHXNRCGSA-N 438.483 4.980 0 1 IJAF O=C(OCc1ccccc1)N1CCN([C@H](c2cccnc2)c2ccc(Cl)cc2F)CC1 72101268 IRKJDSRSACUILA-HSZRJFAPSA-N 439.918 4.918 0 1 IJAF CCCCNC(=O)c1ccc(CNC(=O)c2csc(-c3ccc(Cl)cc3)n2)cc1 82081800 KOTIZUMYDPKNBD-UHFFFAOYSA-N 427.957 4.923 0 1 IJAF O=C(NCC1CCN(CCOc2cc(Cl)ccc2Cl)CC1)c1cccc(F)c1 95579598 QIFRQMPXCDDULY-UHFFFAOYSA-N 425.331 4.653 0 1 IJAF Cn1c2c(c3cc(S(=O)(=O)c4csc5ccccc45)cc(F)c31)[C@H]1CC[C@H](C2)N1 100633066 JLVIWUPZBQHIEA-SJKOYZFVSA-N 426.538 4.714 0 1 IJAF O=C(O)C[C@H]1CC[C@H](c2ccc(NC(=O)c3nnc(Nc4ccccc4F)o3)cc2)CC1 101509904 YSLYQJRLSVHXAK-GASCZTMLSA-N 438.459 4.953 0 1 IJAF Cc1csc([C@@](C)(O)c2nnc(Nc3cccc(Cc4c(F)cccc4F)n3)s2)n1 103283803 ISLFKABXVBPHQD-HXUWFJFHSA-N 445.520 4.566 0 1 IJAF CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccccc2Br)C2=C(O)CCCC2=N1 103995701 AKRYAFJXPDAHLV-JLTOFOAXSA-N 446.341 4.980 0 1 IJAF CCc1ccc2nc(N3C(=O)C(=O)[C@H](C(=O)c4ccco4)[C@@H]3c3cccs3)sc2c1 110738406 IEWOSPZEBLHFQS-ROUUACIJSA-N 436.514 4.669 0 1 IJAF CCn1nc(C)c2c1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1cccc(C)c1 147380627 GVRHRBWMTIBLNU-JYFHCDHNSA-N 430.596 4.539 0 1 IJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nc1-c1cc(F)ccc1C 203331686 MZXGTMLGLDKZPH-IBGZPJMESA-N 442.874 4.804 0 1 IJAF O=C1NCN(c2ccccc2)C12CCN([C@H]1C[C@@H](c3ccccc3)Oc3ccccc31)CC2 473126348 SEIVBSUJMDBLPY-AHWVRZQESA-N 439.559 4.680 0 1 IJAF CCCS(=O)(=O)N(C)CCCc1ccc2c(c1)[C@@H](Cc1ccc(Cl)cc1)[C@@H](N)CC2 473201211 YRTNBAZNRCOKHW-RPWUZVMVSA-N 449.060 4.544 0 1 IJAF Nc1nc(O)c2nc(-c3cccc4cccc(-c5cccc6cccc(C(=O)O)c56)c34)[nH]c2n1 586885039 TXAWMHCDWPRCQY-UHFFFAOYSA-N 447.454 4.979 0 1 IJAF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4ccc5ncccc5c4[nH]3)c2)cc1 586931497 UYUDUQHFLZCDOT-UHFFFAOYSA-N 428.517 4.912 0 1 IJAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5c(C)cccc5[nH]4)[nH]c23)cc1 586953211 KEMAMZRZLRZIDW-UHFFFAOYSA-N 432.505 4.829 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc2nc([C@H](C)c3ccccc3C(F)(F)F)[nH]c2c1 587096398 AHPWPPGDXRDMRW-CYBMUJFWSA-N 425.476 4.764 0 1 IJAF COc1ccc(-c2nc3cccc4c3c(c2CC(=O)O)-c2ccccc2C4=O)cc1OC 587107821 WMCNOXFSLMIIIF-UHFFFAOYSA-N 425.440 4.758 0 1 IJAF COc1cc(-c2nc3cc4c(cc3[nH]2)NC(=O)CC4)cc(-c2ccc(C(=O)O)cc2F)c1 587143854 MDAIQNZDCYHSSC-UHFFFAOYSA-N 431.423 4.628 0 1 IJAF COc1ccccc1NC(=O)C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337405 PBZZAETVYIZBIS-NOZRDPDXSA-N 435.451 4.686 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(F)c(I)c1)CC2=O 587470663 GLRPQBMZKBHFQG-QGZVFWFLSA-N 426.225 4.795 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc2[nH]nc(Br)c2c1 587543746 JAJPWLVXROKQPS-XLIONFOSSA-N 437.249 4.734 0 1 IJAF Cc1c([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cnn1-c1ccc(F)cc1 587568058 COBDEZKJQCVHHF-DHLKQENFSA-N 430.435 4.902 0 1 IJAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cn1ccnc1C 587578382 QNGQFFRCKJQBEA-BVAGGSTKSA-N 442.471 4.657 0 1 IJAF C[C@@]1(c2ccc(Oc3ncccn3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587584543 AYWHMIPDOFSUAZ-BWKNWUBXSA-N 426.428 4.852 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C(=O)c2cccc(Br)c2)N1 587681263 RSYGBRRXVQQDKT-JDNHERCYSA-N 427.111 4.809 0 1 IJAF COC(=O)c1ccccc1-n1cccc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587752162 CFHJKKYYFANYPR-ZSEKCTLFSA-N 443.316 4.789 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2cccnc2C(=O)O)N1 587772386 NQRHSLYQFMTREC-XMHCIUCPSA-N 441.300 4.508 0 1 IJAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cccc(F)c2[nH]1 587788255 TXHXCCGZHPKOHH-UHFFFAOYSA-N 438.411 4.676 0 1 IJAF COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(C(=O)O)oc12 587829992 RYXMDJSZMDVXFY-NIVTXAMTSA-N 434.261 4.665 0 1 IJAF CCCCOc1ccc([C@]2(c3ccc(C)cn3)N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1 962897831 CYYCZTKKXCMAFG-OZXSUGGESA-N 434.511 4.599 0 1 IJAF Cc1cc2c(cc1O)[C@](c1ccc(F)c(F)c1)(c1ccccc1Cl)N[C@H](C(=O)O)C2 963547994 CYMFJXVRMIVZEL-REWPJTCUSA-N 429.850 4.523 0 1 IJAF c1cc(-c2ccc3c(N4CCN(Cc5noc(C6CCCC6)n5)CC4)ccnc3c2)ccn1 1857579761 SEGJCXCEWWLJRR-UHFFFAOYSA-N 440.551 4.660 0 1 IJAF CC=C[C@@H]1[C@@H]2C[C@H](C)CC[C@@H]2[C@](C)(O)[C@H]2Oc3c(-c4ccc(O)cc4)cnc(O)c3C(=O)[C@H]12 2356405325 PNTWBWUDGNXMNE-DZSFNIKNSA-N 449.547 4.729 0 1 IJAF CC(=O)O[C@@H]1CC[C@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)C=Cc4ccccc4)[C@@]12C)C(C)(C)O3 2356603261 DQWLBHRONRCNFM-JPCGUAFISA-N 426.553 4.937 0 1 IJAF COc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1 61923238 CDKNJCTWOIKHJC-WIOPSUGQSA-N 428.532 4.541 0 3 IJAF CC(=O)Nc1ccc(-c2ccnc3c2C[C@](C)(C(=O)Nc2ccc(F)c(Cl)c2)O3)cc1 61929777 MMSHXMBHLSWLBW-HSZRJFAPSA-N 439.874 4.832 0 3 IJAF COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(Cc3ccccc3Cl)[C@@H]21 169304605 VFBMNFZWBNVGMX-JOCHJYFZSA-N 434.879 4.672 0 3 IJAF CCOC(=O)c1cccn1[C@H]1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2c(F)cccc21 206033137 FERKKAYWUXOVKS-HXUWFJFHSA-N 446.400 4.959 0 3 IJAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccoc1 767504 XZLOPZOYVFEUSA-AZUAARDMSA-N 430.382 4.586 0 1 IJAF Cc1ccc(Nc2cnn(C34C[C@H]5C[C@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1 8671620 ICVUBHLWKLCOEP-IWENEADUSA-N 427.932 4.719 0 1 IJAF O=C(O)Cc1ccccc1OCC[C@H]1Oc2ccccc2N(CCC2CCCCC2)C1=O 12358379 NMPMERXETFOOET-XMMPIXPASA-N 437.536 4.847 0 1 IJAF CCCc1c(OCCCOc2ccc(C(=O)CCC(=O)O)c(F)c2)ccc(C(C)=O)c1O 29331293 XFRWXILXSBRRHM-UHFFFAOYSA-N 446.471 4.582 0 1 IJAF CCCCC[C@@H](O)c1ccc(N2C(=O)CC[C@@H]2COCc2cccc(C(=O)O)c2)cc1 36486832 MVXIIKRUEDTRBN-DHIUTWEWSA-N 425.525 4.711 0 1 IJAF COc1cc(Cl)cc2cc(-c3cn(-c4cccc(C(=O)O)c4)c(=S)[nH]3)c(=O)oc12 82154786 HJKTUFXPVSDGCO-UHFFFAOYSA-N 428.853 4.668 0 1 IJAF CC(C)N(C(=O)c1ccc(-c2cccc(F)c2)nc1)c1ccc(CN2CCN[C@@H](C)C2)cc1 95598470 UIUXAOAOXMNEQW-FQEVSTJZSA-N 446.570 4.737 0 1 IJAF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4cc5c(cc4[nH]3)CCC(=O)N5)cc2)c1C 586948371 HNQFUKLUMXBCFC-UHFFFAOYSA-N 446.532 4.532 0 1 IJAF O=S(=O)(Cc1nc2cccc(C(F)(F)F)c2[nH]1)Nc1ccc(N2CCCCC2)cc1 586951549 XXWBOPALRGKLSC-UHFFFAOYSA-N 438.475 4.514 0 1 IJAF O=C(Cc1ccsc1)N1[C@H](c2nc3cc(Br)cnc3[nH]2)C[C@H]2CCCC[C@@H]21 587026911 NLERXFGAPVGJBV-COXVUDFISA-N 445.386 4.857 0 1 IJAF COc1ccc(-c2nc3ccc(Br)c(C)c3[nH]2)c(I)c1 587178568 FQGYLHRLJKVSLA-UHFFFAOYSA-N 443.082 4.914 0 1 IJAF CCCc1c(O)ccc2c1O[C@](C)(CN1C(=O)c3ccccc3N/C1=C/Cl)CC2=O 587458344 AJIUFNCOVLQGJF-SNXNUMJZSA-N 426.900 4.674 0 1 IJAF CCOC(=O)C(=O)C[C@@]1(c2c(C)cc(C)cc2C)CC(=O)c2ccc3c(c2O1)CCCC3 587520424 AYBOUPIYPUZQRV-HHHXNRCGSA-N 434.532 4.874 0 1 IJAF COc1ccc2c(c1)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1c(O)cc(O)cc1O2 587532469 OBCLZCWAZXQJMD-SANMLTNESA-N 430.456 5.000 0 1 IJAF COc1cc(Br)cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1O 587539083 HOCPWGZQYVXJGT-DYESRHJHSA-N 443.249 4.572 0 1 IJAF COc1ccccc1[C@@]1(c2ccccn2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587584703 AEFPDNGKZPCMLC-OZXSUGGESA-N 425.440 4.701 0 1 IJAF O=C(O)c1cc2ccccc2c(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c1O 587657026 QJUHAEQAJTURAY-UHFFFAOYSA-N 444.393 4.888 0 1 IJAF Cc1nc(O)c(Br)cc1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587676479 DTBQHYCMXSYTIM-WNWIJWBNSA-N 444.142 4.557 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Br)cc(C=O)c2)N1 587677592 IEWNKQUOJBDXCF-XLFHBGCDSA-N 427.111 4.787 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(O)cc2Br)N1 587679102 QBDBFBVHBMEHSQ-XYZCENFISA-N 429.127 4.854 0 1 IJAF COC(=O)c1ccc([C@@]2(C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587709358 LKRNHRRYFOCOHH-XTZNXHDOSA-N 446.238 4.715 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCc3[nH]nc(Nc4ccccc4)c32)N1 587792915 IKMRFDASRWTCLF-XMHCIUCPSA-N 441.348 5.169 0 1 IJAF CCCCS(=O)(=O)c1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587849753 NNPYGOJQQLJBKH-ZUOKHONESA-N 440.378 4.786 0 1 IJAF O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1-c1cc(C(=O)O)ncc1Br 587941747 VYPDLEYFEZLFSJ-UHFFFAOYSA-N 449.688 4.671 0 1 IJAF COc1ccc(C(C)(C)[C@@H](OC(C)=O)c2ccc3c(c2OC)C=CC(C)(C)O3)nc1OC 653755648 NCSJFXXJWAJTGZ-QFIPXVFZSA-N 441.524 4.874 0 1 IJAF CC(C)(C)[C@@]1(c2ccnc(Cl)c2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962697731 LXVJNGGNJHBEQO-KXBFYZLASA-N 430.829 4.782 0 1 IJAF CCO[C@H](C)c1ccc([C@]2(C)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962698697 NRXUZKVJTNDIEE-RHZWSATBSA-N 425.422 4.804 0 1 IJAF Cc1ccccc1[C@]1(c2ccc(Cl)nc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962959129 DYSYYFYLDRXRMJ-JTSKRJEESA-N 449.284 4.866 0 1 IJAF CC1(C)C[C@@]2(N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2cc(F)ccc2O1 963186230 UOWKZEXPPADOTC-JLTOFOAXSA-N 443.824 4.902 0 1 IJAF COc1ccc(F)cc1[C@@H]1C[C@@H]1CN(C)CCCSc1nnc(-c2ccccc2)n1C 1857576659 UQKLFSKKULYASF-UYAOXDASSA-N 440.588 4.848 0 1 IJAF O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)ccc2CN1Cc1cccc(Cl)c1 1857589581 LAQVJKBFAUVHEW-UHFFFAOYSA-N 434.927 4.544 0 1 IJAF NCCCc1nnc(Cc2ccc(Cl)c(Cl)c2)n1CCc1c[nH]c2ccccc12 1857607647 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CNCc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1Oc1ccc(Cl)c(Cl)c1 29131240 NZBRXUBKIJFZOJ-UHFFFAOYSA-N 436.383 4.671 0 1 IJAF Cc1cccc(OCCNC(=O)c2cnc3c(-c4ccc(C(C)C)cc4)cnn3c2C)c1 40951895 SBTMRBIZIQSRDV-UHFFFAOYSA-N 428.536 4.945 0 1 IJAF CC(C)(C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccccc1 43066399 CQCWQIFPBGCQQM-UHFFFAOYSA-N 427.548 4.565 0 1 IJAF COc1ccc(Oc2nc(NCc3ccc(C(F)(F)F)cc3)nc(N3CCCC3)n2)cc1 82066072 NWCUXVYIONSAMT-UHFFFAOYSA-N 445.445 4.904 0 1 IJAF COc1ccc(-c2nc3c(NC[C@@H](C)c4ccccc4)ncnc3n2C[C@H]2CCCO2)cc1 82187749 GNQGXDIVNYMMMU-XMSQKQJNSA-N 443.551 4.897 0 1 IJAF CC[C@@H](Nc1ncnc2[nH]cnc12)c1cc2cccc(C)c2c(=O)n1-c1c(F)cccc1F 88346064 YTQXASSUPKUNMF-QGZVFWFLSA-N 446.461 4.807 0 1 IJAF COc1cc2nc(NC3CCCC3)nc(NCCCCCN3CCCC3)c2cc1OC 95493485 ITXYQLWXFUNFCZ-UHFFFAOYSA-N 427.593 4.680 0 1 IJAF O=C(O)CCNC(=O)c1ccc([C@@H](CC(F)(F)F)Nc2cnc3ccccc3c2)cc1 148719231 PFCUKTWRSRXTPS-LJQANCHMSA-N 431.414 4.545 0 1 IJAF C/C1=C/[C@H]2OC(=O)[C@@H](CN3CCN(C/C=C/c4ccccc4)CC3)[C@@H]2CC/C(C)=C\CC1 169364380 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587331393 JJUCZMASLVSWMI-LADGPHEKSA-N 442.389 4.929 0 1 IJAF C[C@@]1(CC(=O)Nc2ccc(F)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335253 QJUUHIOPUACNCX-VWNXMTODSA-N 441.405 4.956 0 1 IJAF CCC[C@]1(c2cc3c(cc2N)OCCO3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335288 LBNWQULBURQEDG-AZGAKELHSA-N 449.478 4.939 0 1 IJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(I)s1)CC2=O 587468227 IYXHMLVLHVNCBJ-KRWDZBQOSA-N 428.291 4.891 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1c(F)cccc1I)CC2=O 587471962 NIBYISQOSYRXBY-MRXNPFEDSA-N 426.225 4.795 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1cn(-c3ccccc3)nc1-c1cnn(C)c1C)CC2=O 587479036 XUJOLXLSJSOLPN-XMMPIXPASA-N 442.519 4.946 0 1 IJAF CCOC(=O)[C@@]1(c2ccc(F)c(Cl)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587559085 VTWCJKRVINGSKN-XXBNENTESA-N 442.826 4.605 0 1 IJAF COc1ccc(Br)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587678917 PEDXEMLDWPRTOW-XYZCENFISA-N 429.127 4.983 0 1 IJAF Cc1cc(Br)cnc1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587682361 LLPDPIPGGFGNPI-BTDLBPIBSA-N 428.143 4.852 0 1 IJAF COC(=O)CC[C@]1(c2ccc(Cl)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587698784 JIVVGXQTZPRMCU-MPBGBICISA-N 440.740 4.973 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(c2ccc(Cl)cc2)N1 587703011 QJTOSPLNBVIVQP-WLRWDXFRSA-N 426.713 4.884 0 1 IJAF COc1ccc(C(=O)C[C@@]2(C(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587723850 YHTIBANODMDSFT-BIBXISHDSA-N 442.275 4.864 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@H]2CCCN(C(=O)OC(C)(C)C)C2)N1 587763449 ZFYLRBXNSAPNHI-VWVPQACVSA-N 441.385 4.985 0 1 IJAF COc1ccccc1NC(=O)CN1C(=O)[C@@H](C)N=C(c2ccccc2)c2cc(Cl)ccc21 618006314 BTLBYPHEJFUTOW-MRXNPFEDSA-N 447.922 4.560 0 1 IJAF COc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccc(Cl)cc4)[nH]n3)S[C@@H]2C)cc1 653830203 GQZXBKZMCYRMGK-GFCCVEGCSA-N 436.928 4.744 0 1 IJAF CC1(C)COC(CCC[C@]2(c3cc(F)ccc3F)NCCc3c(C(=O)O)cccc32)OC1 963132441 QEJDWVMZPKTPIA-VWLOTQADSA-N 445.506 4.622 0 1 IJAF O=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CC[C@@H](F)C3)ccc12 1857542361 PYQGFKNDEHIFLC-CQSZACIVSA-N 425.882 4.992 0 1 IJAF Cc1cccc(C)c1NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1ccccc1 1857601426 SRNSASDUNUITMZ-XMMPIXPASA-N 425.532 4.693 0 1 IJAF O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)CN(c1ccccn1)C2 4238091 XYIVIMJCMQWMEE-UHFFFAOYSA-N 443.391 4.862 0 1 IJAF COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)c2ccccc12 13742583 DGDLOOOSQHMUGT-UHFFFAOYSA-N 428.532 4.675 0 1 IJAF O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCC3CC3)co2)cc1)c1cccnc1 13782515 ATTDTTWNDPANQN-GEVRCRHISA-N 445.519 4.953 0 1 IJAF O=C(CCCN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)Nc1ccc(F)cc1F 28647167 OMOGKOJTUGAVDT-UHFFFAOYSA-N 442.337 4.808 0 1 IJAF CCN1C(NCc2cccc(C(F)(F)F)c2)=N[C@@H](c2cccs2)C(C(=O)OC)=C1C 36381736 FSGJJJARBVRJJF-SFHVURJKSA-N 437.487 4.736 0 1 IJAF CC(C)(C)NC[C@H](O)COc1cc(Cl)c(-c2ncc(C(F)(F)F)[nH]2)c(Cl)c1 39241338 YNRDFRUTWMFCTH-VIFPVBQESA-N 426.266 4.530 0 1 IJAF CCO[C@@H](Cc1ccc(OCCN2CC=C(c3ccccc3Cl)CC2)cc1)C(=O)O 40408938 VXPOGOZJNPRXID-QHCPKHFHSA-N 429.944 4.540 0 1 IJAF CCc1c(Cc2cccc(Br)c2)nc(SCc2ccc(OC)cc2)[nH]c1=O 40900117 RGNNRNFCLDKKQN-UHFFFAOYSA-N 445.382 4.987 0 1 IJAF CS(=O)(=O)c1ccc(C2=C(c3ccccc3Cl)C(=O)O/C2=C\c2ccco2)cc1 96929033 SEGPPMBNMVTWGU-UYRXBGFRSA-N 426.877 4.845 0 1 IJAF CSc1cccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)c1 113386880 BRFBWBYMLHDXOU-UHFFFAOYSA-N 427.537 4.824 0 1 IJAF CC(C)c1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)C3)cs1 142927950 VJAVJXJTMBFPJI-UHFFFAOYSA-N 435.578 4.910 0 1 IJAF COC1CCC2(CC1)Cc1ccc(-c3cncc(C(F)(F)F)c3)cc1[C@@]21N=C(C)C(N)=N1 169708740 CIGIICMKOOPQKH-HXJXPZHGSA-N 442.485 4.883 0 1 IJAF CCN(CCCCN1CC[C@H]2CCCC[C@H]2C1)S(=O)(=O)c1cnc2ccccc2c1 254100294 ABMOEXQUVMIFAR-IRLDBZIGSA-N 429.630 4.538 0 1 IJAF COc1cc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)ccc1OCCC(=O)O 586990507 YIQNQCFVDGKWFC-UHFFFAOYSA-N 441.439 4.681 0 1 IJAF CC(C)n1c(-c2nc3cc4[nH]c(O)nc4cc3[nH]2)cc(Br)c1Br 587005333 UBKSXZAQNNLLAQ-UHFFFAOYSA-N 439.111 4.719 0 1 IJAF O=C1C[C@H](c2nc3ccc(OCc4ccccc4)cc3[nH]2)CN1Cc1ccc(F)cc1F 587149199 NFSAKGWMBFOPLT-SFHVURJKSA-N 433.458 4.936 0 1 IJAF COCCc1nc(C)c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)s1 587373941 JRNOGEZJBDLNRB-NFBKMPQASA-N 427.497 4.759 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1cc(OC)c(OC(C)C)cc1Br)[C@@H](C2)C3=O 587413396 NYLUDXLJAYGTKH-QKKBWIMNSA-N 433.298 4.742 0 1 IJAF COc1cc2c3c(c1)O[C@@]1(CCN(C(=O)OC(C)(C)C)[C@H](c4ccccc4)C1)[C@@H](C2)C3=O 587439477 UUYKAVZCLYCUKV-CUVVAGTFSA-N 435.520 4.954 0 1 IJAF CCCc1c(O)ccc2c1O[C@](c1cccc(OC)c1)([C@H](CC)C(=O)OCC)CC2=O 587482991 SUODEBVYCDSGFT-CJFMBICVSA-N 426.509 4.803 0 1 IJAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)Nc1cc(Br)c(Cl)cc12 587495912 GTANGKAEHKMJSQ-FQEVSTJZSA-N 432.701 4.794 0 1 IJAF O=C(O)Cc1ccc2c(c1)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1ccccc1OC2 587535659 MUBKTVNCPUJEOU-NDEPHWFRSA-N 440.495 4.994 0 1 IJAF COc1cc(OC)c2cc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cnc2c1 587585556 FZWUAEQYAPQNJJ-RCZVLFRGSA-N 429.428 4.661 0 1 IJAF COCCCOc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OC 587595979 MLBNXNATMUUQRJ-RCZVLFRGSA-N 436.460 4.519 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C(=O)O)cc2Br)N1 587676613 HRXYPOKJSHAIOL-VPTHRUTESA-N 443.110 4.673 0 1 IJAF COC(=O)[C@]1(/C=C/c2cccc(Cl)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587696187 DHOAYPRBSIOMIJ-LIVVEMJYSA-N 438.724 4.858 0 1 IJAF CC(C)CCN1C(=O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587767351 IUOHGNGRRGTVCH-JLCFBVMHSA-N 431.349 4.759 0 1 IJAF COc1cccc2cc3c(nc12)[C@@](CC(C)=O)(c1ncc(C(F)(F)F)cc1Cl)NCC3 963071053 VIIDRNOQHJZGQG-NRFANRHFSA-N 449.860 4.679 0 1 IJAF CCCc1ccc([C@]2(CCC3OCCCO3)N[C@@H](C)Cc3c(OC)ccc(OC)c32)cc1 963632816 HEGKFQWZSOSBAO-PPHZAIPVSA-N 439.596 4.977 0 1 IJAF COc1cccc(CC[C@@]2(c3cccc(Br)c3)c3c(cnn3C)CCN2C)c1 963954024 GBPVYISJWPIRBM-HSZRJFAPSA-N 440.385 4.556 0 1 IJAF CC1(C)OC(=O)N([C@H]2CC[C@H](NC(=O)c3cccc4[nH]ncc34)CC2)[C@H]1c1ccccc1 1772596678 FWCDKJNTGCHFDS-SPEDKVCISA-N 432.524 4.576 0 1 IJAF CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCNC(=O)OC)[C@@H]2[C@@H]1O 1857634809 JTGOTPSRSNQBPU-GACGVVCNSA-N 449.676 4.995 0 1 IJAF COC(=O)c1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CNCc4cccnc4)C=C3C)[nH]c2c1 2356286804 QKIUCOLMLYXTSQ-ZRBLBEILSA-N 446.595 4.931 0 1 IJAF CC(C)C(=O)NC[C@@H]1CCC2(CCN(Cc3ccc(-c4cccc(Cl)c4)o3)CC2)O1 11996453 KWGNJDALCHJIRV-FQEVSTJZSA-N 430.976 4.886 0 1 IJAF O=C(Cc1ccc(Cl)c(Cl)c1)N1CCC2(C[C@@H]1CN1CCCC1)SCCS2 13449252 SGEUQNMYMXIUJI-MRXNPFEDSA-N 445.481 4.799 0 1 IJAF O=C1CCc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc2N1 27727834 ZGXTVHHDFYTYTL-UHFFFAOYSA-N 448.394 4.859 0 1 IJAF Cn1cnc(NCc2ccncc2)c1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 28889761 RVGGSPYQXPOZQH-UHFFFAOYSA-N 443.351 4.717 0 1 IJAF Cc1ccc(-c2ncc(C(=O)N[C@@H]3Cc4ccccc4[C@@H]3O)nc2-c2ccc(C)cc2)cc1 28900281 YGAKCSKFGGMSCU-KCWPFWIISA-N 435.527 4.816 0 1 IJAF COc1ccc(CN2CCN([C@@H](c3ccccc3Cl)[C@@H](O)c3ccccc3)CC2)cc1 33868105 IGFBDYAADYLYDQ-UIOOFZCWSA-N 436.983 4.941 0 1 IJAF CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2C)c1 35328050 SLSRYMJCMOWUIE-RDPSFJRHSA-N 425.548 4.883 0 1 IJAF O=C(c1ccccc1)N1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1 36381478 XAWXTAYEZMEJAY-UHFFFAOYSA-N 428.355 4.535 0 1 IJAF CC[C@H](C)CNC(=O)c1ccnc(-c2cccc(CN3CCC(N4CCCC4)CC3)c2)c1 45301611 NQEBOUWYZPAKSA-NRFANRHFSA-N 434.628 4.585 0 1 IJAF CCCCc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)SCC3(F)F)c2)nc1 96172067 FSUFJYKYLFVEML-OAQYLSRUSA-N 435.515 4.901 0 1 IJAF O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(Cl)c1)c1cc(Cl)ccc1O 96932408 OELLOODSYMMOQI-IBGZPJMESA-N 429.303 4.679 0 1 IJAF O=C(Nc1ccc(C(F)(F)F)cc1)N1C[C@H]2C[C@H]1CN2c1ncccc1C(F)(F)F 100056220 GGCUQWMATLQJPZ-KGLIPLIRSA-N 430.352 4.614 0 1 IJAF Cc1ccc(Oc2cccc(CC(=O)N3CCNc4nc(C(F)(F)F)ccc4C3)c2)cn1 103265963 WJQXUKQOWMYKLY-UHFFFAOYSA-N 442.441 4.593 0 1 IJAF CCc1ccc(CCOc2ccc(C3=NO[C@H](Cc4ccc5c(c4)OCO5)C3)cc2)nc1 103296665 BQWFTRZYCQLVQW-HSZRJFAPSA-N 430.504 4.730 0 1 IJAF CC(=O)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1 165796946 HICBPXUTWCFOKN-UHFFFAOYSA-N 436.497 4.650 0 1 IJAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3cccc(OCCN4CCCCC4)c3)oc2c1 168527372 LYMUNCUKUUZJOJ-GOSISDBHSA-N 446.551 4.610 0 1 IJAF COc1ccc(CNC(=O)c2ccc3c(ccn3Cc3ccc(F)cc3F)c2)cc1OC 198315232 RMFYBVHPLLDKLH-UHFFFAOYSA-N 436.458 4.915 0 1 IJAF COc1ccc(Br)cc1/C=C\C(=O)Nc1cccc(C2CCN(C)CC2)c1 206763781 UIXTVSIPFJGTOM-TWGQIWQCSA-N 429.358 4.919 0 1 IJAF C[C@H]1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)C[C@@H](O)C(=O)C(C)(C)O 238771612 CUQOMYDXUGKSGZ-JEDGEQRSSA-N 432.645 4.964 0 1 IJAF COc1ccc(-n2c(Sc3sc(N)nc3C)nc3ccc(Cl)cc3c2=O)cc1 299829773 LEEAISSELIEVRE-UHFFFAOYSA-N 430.942 4.546 0 1 IJAF Cc1cc(Cc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)ccc1Br 586977785 SGNHFMCZWLVLJA-UHFFFAOYSA-N 433.249 4.518 0 1 IJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H]3C[C@@H]3c3cccc(F)c3)[nH]c2c1 587162606 JTAJNRPEUOAZTA-QZTJIDSGSA-N 437.496 4.783 0 1 IJAF Fc1ccc(-c2cn3c(Cc4nc5ccnc(Br)c5[nH]4)csc3n2)cc1 587166400 RREPBBIFASSRHR-UHFFFAOYSA-N 428.290 4.827 0 1 IJAF COc1cccc([C@]2([C@@H](C)CN(C)C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587341887 ZLLKLABOQDYTAY-CCXQXCJASA-N 449.522 4.992 0 1 IJAF O=C(O)c1ccc(N2CCC3(CC2)Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)cc1 587342388 DUPUPVYMRXBOCU-QHCPKHFHSA-N 447.462 4.628 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc3c(c1)OCO3)(c1c(N)sc3c1CCCC3)O2 587413659 IIOSMLJLHUWKID-RUZDIDTESA-N 448.544 4.737 0 1 IJAF COc1cc2c3c(c1)O[C@@]1(CCN(C(=O)OC(C)(C)C)[C@H](Cc4ccccc4)C1)[C@@H](C2)C3=O 587440003 XUAKRRSYCDFGBJ-WXJXEWBDSA-N 449.547 4.824 0 1 IJAF CCCc1c(O)ccc2c1O[C@](CC(=O)C(=O)OCC)(c1cccc3ccccc13)CC2=O 587477653 DSKOPGXYPDBVHM-HHHXNRCGSA-N 446.499 4.881 0 1 IJAF O=C(O)c1cc(Br)ccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587542521 YOGDKGKETNYPDW-FXAWDEMLSA-N 441.233 4.556 0 1 IJAF Cc1cc(OCC(=O)n2ncc3ccc(Cl)cc3c2=O)c(C(C)C)cc1Br 587650967 JHYHQHXMSDJRDH-UHFFFAOYSA-N 449.732 4.963 0 1 IJAF Cc1c([C@]2(C(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)sc2ccccc12 587855807 WEFATBOPWRKDMQ-WVDJIFEKSA-N 434.330 4.974 0 1 IJAF CC(C)CNC(=O)C[C@H](C1CCCCC1)n1cc(Nc2ncnc3sccc23)cn1 653848272 CCSISNLJGYFFFB-LJQANCHMSA-N 426.590 4.915 0 1 IJAF CC[C@@]1(c2cccc(Br)c2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962701470 QZLPJQDJTKTAJZ-WMZOPIPTSA-N 446.238 4.860 0 1 IJAF CN1C=C(C(=O)O)[C@]2(c3cc(Cl)ccc31)c1ccsc1CCN2Cc1cccnc1 962998304 UXHNLRTUDDSNEO-HSZRJFAPSA-N 437.952 4.517 0 1 IJAF Fc1cccc2c1[C@H](c1sc(N3CCOCC3)nc1-c1ccccc1)N1CCC[C@H]1C2 963113248 QHOODCVPHILYTB-WMZHIEFXSA-N 435.568 4.896 0 1 IJAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@]2(CCc3c(Cl)cc(F)cc32)N1 963189003 VBLLNGXWOAYACX-SJLPKXTDSA-N 434.216 4.940 0 1 IJAF COc1ccccc1CC[C@]1(c2cccc(C)c2C)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963465460 CPDBTFLCCNQXKY-NEKDWFFYSA-N 445.559 4.801 0 1 IJAF c1cc(CN2CCCCC2)cc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)c1 1857556945 XTNDWYMKDRTBHT-QHCPKHFHSA-N 433.625 4.926 0 1 IJAF Nc1cccc(-c2csc(NC(=O)CCCCCCC(=O)Nc3ccccc3N)n2)c1 1857649903 CMFSOZAEQZHYJF-UHFFFAOYSA-N 437.569 4.892 0 1 IJAF O=C(Nc1ccc2c(c1)OCO2)O[C@H]1C[C@H]2C[C@H]1[C@H]1CCCCN1[C@H]2Cc1ccccc1 263590824 SMDFJNMPXVFUES-ABWWWTPGSA-N 434.536 4.838 0 3 IJAF O=c1ccoc2cc(OCCCN3CCN(c4ccc(Cl)c(Cl)c4)CC3)ccc12 13860925 REJKRHRVXPPFCC-UHFFFAOYSA-N 433.335 4.691 0 1 IJAF C[C@@H]([C@H]1CN(c2ccccc2)CCN1C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1 13863723 OYRXYIUNONBFEX-FDDCHVKYSA-N 446.422 4.738 0 1 IJAF O=C(NCC1CCOCC1)c1cnc(Nc2c(Cl)cccc2Cl)nc1C(F)(F)F 28645363 RHMUWKWAYUHWLB-UHFFFAOYSA-N 449.260 4.702 0 1 IJAF CN(C)CCN1C(=O)Cn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc21 35001412 UPBZUQDYPCFXDY-UHFFFAOYSA-N 445.563 4.962 0 1 IJAF CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2C)C1 45319894 OOPTZAFRLNIAMD-NTKDMRAZSA-N 442.563 4.817 0 1 IJAF CN(C(=O)Cn1c(=O)oc2ccc(-c3cccc(C(F)(F)F)c3)cc21)c1ccccc1 84672274 JNRLZNHVTRBEKP-UHFFFAOYSA-N 426.394 4.943 0 1 IJAF Cc1cc(-c2ccc(CCC(=O)O)cc2)c(OCCO)c(-c2ccc(CCC(=O)O)cc2)c1 95582808 GFQPYLPAJNNPTG-UHFFFAOYSA-N 448.515 4.735 0 1 IJAF Cc1nc(-c2ccc(F)cc2)ccc1C(=O)N(C)c1ccc(CN2C[C@H](C)N[C@H](C)C2)cc1 95598564 CNZSGVDMFCIGCV-KDURUIRLSA-N 446.570 4.655 0 1 IJAF CC(C)CC[C@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1 103197166 ZWHTWAOLEGXRTP-FQEVSTJZSA-N 446.559 4.774 0 1 IJAF O=S(=O)(c1ccccc1)N(Cc1ccc(F)c(C(F)(F)F)c1)c1cn2ccccc2n1 167636728 YKYALXYIBWPSKZ-UHFFFAOYSA-N 449.429 4.888 0 1 IJAF CCCC[C@H](NC(=O)O[C@@H]1C(C)(C)[C@@H]2CC[C@@]1(C)C2)C(=O)C(=O)N[C@H](C)c1ccccc1 169350330 JKRUSRGXYHQECR-GWEIXERISA-N 442.600 4.933 0 1 IJAF C[C@H]1c2ccoc2C[C@H]2[C@H]1C[C@@H](O)[C@@]1(O)[C@@](C)(COC(=O)c3ccccc3)CCC[C@]21C 199328871 JHLIGJWHMBDYBJ-TZTMANEESA-N 438.564 4.721 0 1 IJAF C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)cc3OC)ncc2Cl)c1 200703694 UGZHYAQGGADKAK-UHFFFAOYSA-N 425.876 4.759 0 1 IJAF O=C(O)C[C@@H](NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cccc(C(F)(F)F)c1 299833367 KRLSGXAAVBXUNS-LJQANCHMSA-N 449.473 4.504 0 1 IJAF Cc1ccc(F)c(Nc2ccc(-c3cnc4ccc(N[C@H]5CC[C@H](N)CC5)nn34)cc2)n1 299849736 UVDIPYVKTFVLEQ-IYARVYRRSA-N 431.519 4.664 0 1 IJAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3cc(F)cc(F)c3[nH]2)CC1 586955071 SUMHBCRHRIWPNT-UHFFFAOYSA-N 427.476 4.563 0 1 IJAF O=[S@@](Cc1nc2cncc(Br)c2[nH]1)C(c1ccccc1)c1ccccc1 586961250 TUZFHTOFMWZGAZ-SANMLTNESA-N 426.339 4.759 0 1 IJAF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3cc(Cl)cnc3[nH]2)c1C=O 586968897 XMLIKKCZXXLTPT-UHFFFAOYSA-N 432.336 4.923 0 1 IJAF CC(C)(C)OC(=O)NCc1nc(-c2nc3c(Cl)c(Br)cnc3[nH]2)cs1 587014127 LSVFHFJJNJRXLK-UHFFFAOYSA-N 444.742 4.522 0 1 IJAF CC1(C)[C@H](/C=C(/Cl)c2ccc(Cl)cc2)[C@@H]1c1nc2ccc(S(N)(=O)=O)cc2[nH]1 587072716 VKSLXFRJEWGKRN-IXMVKTJZSA-N 436.364 4.883 0 1 IJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H]4C[C@H]4c4cccc(F)c4)[nH]c3c2)cc1 587162279 ISKPKOZSIRRTBB-VQTJNVASSA-N 437.496 4.783 0 1 IJAF O=C(c1ccc(F)cc1)c1ccccc1-c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587164160 XKDQTFJCFFBMDQ-UHFFFAOYSA-N 448.397 4.894 0 1 IJAF CC(C)COc1cc2nc(CCNC(=O)OCc3ccccc3)[nH]c2cc1Br 587228028 DXAJXKPTOPJGCJ-UHFFFAOYSA-N 446.345 4.829 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1c[nH]c(Br)c1Br)CC2=O 587459041 MNDGBXCZOXGBBO-ZDUSSCGKSA-N 429.108 4.904 0 1 IJAF COc1ccc2c(c1)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1c(O)cc(O)cc1O2 587532462 OBCLZCWAZXQJMD-AREMUKBSSA-N 430.456 5.000 0 1 IJAF O=C1C[C@](c2ccc(OCC3OCCO3)cc2)(C2CCC2)Oc2c1ccc1c2CCCC1 587535475 JZUKUEBIIDRODU-HHHXNRCGSA-N 434.532 4.978 0 1 IJAF CC(C)(C)OC(=O)NCC1CCC2(CC1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587577126 JBZSROMCCYWJKW-RKLYKTOLSA-N 439.508 4.808 0 1 IJAF C[C@@H]1CCC[C@H](NC(=S)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)[C@@H]1C 587657585 ACZDKHMVOZYOMT-JZKQVHKSSA-N 427.520 4.889 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2nc3ccccn3c2Br)N1 587681146 KCPRMWQCHXFYJB-RFAUZJTJSA-N 439.126 4.622 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2Cl)(c2nccn2C)N1 587696718 MGXNSIAJEURSBA-MPBGBICISA-N 434.740 4.801 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Cl)c3ccccc3n(C)c2=O)N1 587703832 HNJIYRKFAQCORA-APBUJDDRSA-N 435.724 4.717 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(NC(=O)C(F)(F)F)c2)N1 587709238 JNRIHGJFNKQDPP-JDNHERCYSA-N 431.227 4.713 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C2(F)CCN(C(=O)OC(C)(C)C)CC2)N1 587723926 ZQDHLJHGFICQES-PXAZEXFGSA-N 445.348 4.903 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(OCCN3CCCC3)c2)N1 587763934 AQQLVSLECYHFDL-QRQCRPRQSA-N 433.365 4.686 0 1 IJAF COC(=O)c1sc2ncc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2c1C 587856505 IETOMBLFGPLSRB-HUTHGQBESA-N 449.345 4.917 0 1 IJAF CCOC(=O)c1cc(Br)c2[nH]c(C3CCC(OC[C@@H](C)OC)CC3)nc2c1 587950226 AGWUXMUQHAXOQB-DNOWBOINSA-N 439.350 4.580 0 1 IJAF Cc1cc2c(cc1F)[C@@]1(NCC2)C(Br)=COc2cc(Br)ccc21 962295245 CNXSAAKRYHMWRH-GOSISDBHSA-N 439.122 4.915 0 1 IJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C[C@@H](C(=O)O)N2CCCC2)(c2ccc(C)cc2)N1 962949269 LDOZIWYXBDCOHY-WMVAVLGLSA-N 431.580 4.583 0 1 IJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1ccc2cc(Cl)ncc2c1 963150519 VRGKFEMXPHXFQO-NVXWUHKLSA-N 445.928 4.681 0 1 IJAF Cc1cccc2c1[C@](C)(COc1ccccc1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963903993 MMKBICOZLIBXPF-CLOONOSVSA-N 425.525 4.926 0 1 IJAF Clc1cc(-c2ccnn2Cc2ccccc2)cc2c1nnn2-c1ccc2c[nH]nc2c1 1857551651 LQHZNGIKJBHUFR-UHFFFAOYSA-N 425.883 4.862 0 1 IJAF COC(=O)c1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@@H](CNCc4ccncc4)C=C3C)[nH]c2c1 2356286567 GHCOLZMZJFAWNA-YTFSRNRJSA-N 446.595 4.931 0 1 IJAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)CC[C@@H]3C(C)(C)OC(=O)CC[C@@]3(C)[C@@H]1C2 2356755406 IPIYDMBLPWQZGB-AXNGDHQNSA-N 428.525 4.516 0 1 IJAF CCCCCCC1=NO[C@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4274897 MAOXBIYFTKMFGB-DNVJHFABSA-N 427.589 4.609 0 1 IJAF CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C=C[C@H](C(C)C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 26379869 DGUFEUXWCGWGJS-VYCKDDRBSA-N 434.617 4.912 0 1 IJAF COc1ccc(-c2ccc(S(=O)(=O)N(Cc3c[nH]cn3)CC3CCCCC3)cc2)cc1 26646744 JSRDWLYFIWSAEB-UHFFFAOYSA-N 439.581 4.857 0 1 IJAF O=C(CN1C(=O)CS[C@@H]1c1ccccc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 28397949 VTOLCEYADAQBLM-QGZVFWFLSA-N 448.388 4.937 0 1 IJAF CCCc1c(OCCCOc2cc(O)c(C(C)=O)cc2CC)cccc1O[C@H](C)C(=O)O 34751159 OKFACFPGTJRCNQ-QGZVFWFLSA-N 444.524 4.810 0 1 IJAF CS(=O)(=O)c1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@H](CC(=O)O)CCC3 36190337 LOFDECJHZOIDID-HNNXBMFYSA-N 431.941 4.641 0 1 IJAF Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OC[C@@H](O)CO 36478060 MUJDBLGXPNLFCY-IBGZPJMESA-N 430.610 4.736 0 1 IJAF O=C(Cc1ccc(C(F)(F)F)c2ncccc12)Nc1scc(Cl)c1-c1ncn[nH]1 72179065 RLMPNZZDUJOQQE-UHFFFAOYSA-N 437.834 4.935 0 1 IJAF Cc1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)c(-c2[nH]ncc2C)c1 95581719 XQFRCRSYDPGSLY-UHFFFAOYSA-N 444.513 4.882 0 1 IJAF Cc1nc(N[C@@H](C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc3c(c2)OCCO3)n1 142037800 CPPLOBXPLCLFML-INIZCTEOSA-N 427.508 4.797 0 1 IJAF O=C(O)c1ccc(-c2nn(S(=O)(=O)c3ccccc3C(F)(F)F)c3ccccc23)cc1 146202395 MYKGDAQLKXYOHF-UHFFFAOYSA-N 446.406 4.657 0 1 IJAF C[C@H]1CN(c2ccc(Nc3nc(-c4ccc5cn[nH]c5c4)cn4ccnc34)cc2)C[C@@H](C)O1 147164761 BYAVZVVEXOQOAV-CALCHBBNSA-N 439.523 4.630 0 1 IJAF CCOC(=O)[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)C1=NC(C)(C)Cc2ccccc21 169690625 INLSYOZWLIDEKO-GOSISDBHSA-N 433.335 4.935 0 1 IJAF COc1nc(OC)nc(-c2cc(C(=O)c3ccc(-c4ccccc4)cc3)n3ccccc23)n1 473115268 REDARSWTRAKCJC-UHFFFAOYSA-N 436.471 4.707 0 1 IJAF O=S(=O)(Nc1ccccc1Oc1ccccc1)c1ccc(-c2nc3ncncc3[nH]2)cc1 586949098 QFFAJQRZEWBYCF-UHFFFAOYSA-N 443.488 4.613 0 1 IJAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2ccc(C(F)(F)F)cc2[nH]1 586984385 KSOOIEVZVMNCLW-INIZCTEOSA-N 426.236 4.764 0 1 IJAF C[C@@]1(c2cc(Cl)cnc2C(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335484 WVTJTUUONKKDPH-GCJKJVERSA-N 427.815 4.552 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1cc(Br)c(Br)s1)[C@@H](C2)C3=O 587451633 KPVSANHWNNSEGJ-RMLUDKJBSA-N 430.117 4.770 0 1 IJAF CCCc1c(O)ccc2c1O[C@H]([C@@H]1COC3(CCCCC3)N1C(=O)OC(C)(C)C)CC2=O 587486836 MGAFZCJWXLVIDV-RXVVDRJESA-N 445.556 4.975 0 1 IJAF COC1=COC(COC(=O)Nc2ccccc2)=C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587514931 YEBQMESMWFVTDJ-SANMLTNESA-N 447.487 4.920 0 1 IJAF C[C@@]1(c2cn(CCC(=O)O)c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587578142 QKUIQMOHIHDJTQ-OZXSUGGESA-N 443.455 4.699 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(O[C@H](C)C(=O)O)c(Cl)c2)N1 587695586 ODKYCHRPAFJIIL-CLFVBBPSSA-N 442.712 4.717 0 1 IJAF CCn1nc(C)c([C@]2(C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C 587707013 RYTNAGMWXSLYJL-VVVCHXIZSA-N 434.275 4.762 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(F)cc2)(c2c[nH]c(C(=O)O)c2)N1 587732261 JCARVABVVBUHMI-MQJDWESPSA-N 447.279 4.580 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N1 587769413 NMTQLZKUHSGCHW-MZPVMMEZSA-N 443.357 4.536 0 1 IJAF COc1ccccc1-c1cc(O)n(-c2c(Br)cccc2-c2cnn(C)c2)c1O 587936559 VZIKZWZKIPIPED-UHFFFAOYSA-N 440.297 4.727 0 1 IJAF COc1ccc2c(c1)[C@](C)(c1nc3c(O)cccc3n1C)N(Cc1ccc(F)cc1)CC2 963300315 CSWSNVNIZOBOTQ-AREMUKBSSA-N 431.511 4.748 0 1 IJAF COc1cc2ncnc(Oc3ccc(NC(=O)NC4CC4)c4ccccc34)c2cc1OC 1772609412 KZXCJUFVPOHKEM-UHFFFAOYSA-N 430.464 4.876 0 1 IJAF C=Cc1ccc2sc(-c3c(NC(=O)CCNC(C)C)sc4c3CCNC4)nc2c1 1857600596 SNWSNJJXLAYVGX-UHFFFAOYSA-N 426.611 4.640 0 1 IJAF CC[C@H](C)[C@@H](CO)NC(=O)c1c(-c2ccc(OC)cc2)noc1-c1ccc(Cl)cc1F 774194 AJVZUMJUNUIJJH-ORAYPTAESA-N 446.906 4.947 0 1 IJAF CCOc1ccccc1C1=NO[C@@H](c2ccsc2)[C@@H]1C(=O)NCCc1ccc(F)cc1 4153266 IKCVEQVFFZGWOQ-GGAORHGYSA-N 438.524 4.737 0 1 IJAF C[C@@]1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1cccc(O)c1 13523355 COAUZXWBCIRBQG-MUUNZHRXSA-N 444.575 4.899 0 1 IJAF COc1cccc(-c2nc3c(OC)ccc(OC)c3cc2CNCC(C)(C)CN(C)C)c1 15003895 LNKXIIJXAKJJTN-UHFFFAOYSA-N 437.584 4.605 0 1 IJAF COc1ccc(S(=O)(=O)c2ccc([C@H](C)N3CCN(C4CCCCC4)CC3)cc2)cc1 22924572 AWMYFVQONDTWPK-FQEVSTJZSA-N 442.625 4.539 0 1 IJAF CN1CCN(CCOc2ccc(C3O[C@@H](c4ccccc4)[C@H](c4ccccc4)O3)cc2)CC1 28816272 VQZSWXQKDQAQDU-SVBPBHIXSA-N 444.575 4.841 0 1 IJAF Cc1ccc(CCN2C(=O)c3ccccc3[C@H]2C(=O)NCCCN2[C@@H](C)CCC[C@H]2C)cc1 33726459 DDABBRAFYDWQIP-VRUMLPLGSA-N 447.623 4.504 0 1 IJAF Nc1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)ccn1 45352041 MTSATGKMSJVWEA-UHFFFAOYSA-N 437.471 4.873 0 1 IJAF CC(C)=CCc1c2c(c(CO)c3c1O[C@H](c1c(O)cccc1O)CC3=O)C=CC(C)(C)O2 59589367 DETUPEBINBOYIC-NRFANRHFSA-N 436.504 4.990 0 1 IJAF biogenic,in-vitro COc1ccc2cc3[n+](cc2c1NCCc1cccs1)CCc1cc2c(cc1-3)OCO2 73142165 SCWBZBOPKVMFSD-UHFFFAOYSA-O 431.537 4.804 0 1 IJAF COc1cc2nc(N3CCC(C)CC3)nc(NCc3c(F)cccc3F)c2cc1OC 82128974 HWAUOHVGOSSBJW-UHFFFAOYSA-N 428.483 4.774 0 1 IJAF COc1ncccc1[C@@H]1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(-c2ccco2)nc1 96177278 XMVKTHNWRJIGOA-HXUWFJFHSA-N 429.480 4.516 0 1 IJAF CC(C)COc1ccc2cc(-c3nn(CC4CCN(C)CC4)c4ncnc(N)c34)ccc2c1 98209520 GOKRPYKIPRDTFC-UHFFFAOYSA-N 444.583 4.605 0 1 IJAF in-vitro Cc1ccc(-c2cc(C(=O)NCc3ncc(C)cn3)cc(-c3snnc3C(C)C)c2)nc1 114291671 XDSMVWUQPSBETH-UHFFFAOYSA-N 444.564 4.727 0 1 IJAF Cc1cc(Nc2nccc(C)n2)cc(-c2cnc(C[C@]3(O)CC[C@H](C(=O)O)CC3)s2)c1 144361704 WGYDYLZIYRHXPS-QXONSOMPSA-N 438.553 4.509 0 1 IJAF NC[C@H]1CCCN1C(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1 145480606 FNTIYKAGUDDWSP-QUCCMNQESA-N 435.549 4.565 0 1 IJAF CCCCOc1ccc([C@@H]2[C@@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2Cc2ccco2)cc1 169689235 ZUYSDPGBHGKERN-FCHUYYIVSA-N 435.476 4.512 0 1 IJAF COc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)c(N)c1 169695499 BADDLPDXFCFUNQ-FCHUYYIVSA-N 448.544 4.504 0 1 IJAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cc4sccc4cn3)c2)c2cncnc21 169707937 KXIHAZFHNMJWQJ-UHFFFAOYSA-N 442.504 4.500 0 1 IJAF COc1ccc2c(C)c(CCc3nc4cc(F)cc(Br)c4[nH]3)c(=O)oc2c1C 586918197 JYVCNGXJPIQYFS-UHFFFAOYSA-N 445.288 4.982 0 1 IJAF Cc1cc(Br)cc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c12 586969234 ITPXPDBPFWNJGC-UHFFFAOYSA-N 445.298 4.705 0 1 IJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3c(C)cnc(Cl)c3[nH]2)c1 587047836 ABFHFNWGXIFZAR-UHFFFAOYSA-N 434.327 4.883 0 1 IJAF O=S(=O)(O)c1ccc2nc([C@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c2c1 587159671 SIUVPZRKMDKFTK-LJQANCHMSA-N 432.860 4.771 0 1 IJAF CCCCOc1cc2nc(CNC(=O)[C@H](C)Oc3ccccc3)[nH]c2cc1Br 587223376 DHUFPYAHXWSYMU-AWEZNQCLSA-N 446.345 4.588 0 1 IJAF CCCCN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21 587337677 MIBQJLVZELBFIU-BVAGGSTKSA-N 431.463 4.932 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1c(C(F)(F)F)nn(C)c1Oc1ccccc1)[C@@H](C2)C3=O 587421342 JUWRBYOONUVFIM-IFXJQAMLSA-N 430.382 4.729 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2C(=O)c2cc(O)c(C)c(O)c21 587483053 QRRDFXHXEIPIDK-AREMUKBSSA-N 430.456 4.518 0 1 IJAF Cc1ccc(-c2nn3ccnc(O)c3c2[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587525522 MQXCTTAHYMFBCD-OAQYLSRUSA-N 425.488 4.996 0 1 IJAF C[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587582679 MZKMXMINCKCYOD-KQUPGTECSA-N 439.508 4.760 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(Br)c(N)c2)N1 587678025 MQFOVZCLRUTWMN-HUTHGQBESA-N 428.143 4.731 0 1 IJAF COc1cccc(Br)c1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587680651 USGODMDKDKTNKZ-XYZCENFISA-N 429.127 4.983 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccncc2NC(=O)OC(C)(C)C)N1 587742640 LHDKGVIQINOTTE-ADLMAVQZSA-N 436.325 4.954 0 1 IJAF Cc1cnc(NC(=O)C(C)(C)C)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587744068 QKKDFBRWQCIVSB-KPZWWZAWSA-N 434.353 4.900 0 1 IJAF Cc1nc2ccccc2c(C(=O)O)c1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587779526 SZYYZHZMYNXNOM-RKFFSXRUSA-N 443.316 4.941 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CC3=Nc4ccc(O)cc4OC3=C2)N1 587797752 SKHNZDBJAYNGTC-WSVYEEACSA-N 427.273 4.642 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(CCC(=O)c2ccccc2)N1 587829608 RLCKUFPCCLPURS-FPTDNZKUSA-N 448.332 4.846 0 1 IJAF COc1cc(SC)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587841917 COYLNWHQWVOWOW-APBUJDDRSA-N 426.351 4.951 0 1 IJAF CN1CCc2c(Br)cccc2[C@]1(c1ccccc1)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 963290412 VIQXCBJUTNUASG-GBIILCQQSA-N 440.381 4.928 0 1 IJAF CCOC(=O)c1c(CSc2cccc(N)c2)n(C)c2cc(Br)c(O)cc12 1772632213 UUPFZXPGEHCQFN-UHFFFAOYSA-N 435.343 4.698 0 1 IJAF O=C(Nc1ccccc1)N1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1 1857759397 ISZDCGLQCDBRMK-UHFFFAOYSA-N 436.515 4.892 0 1 IJAF CC(C)(CO)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cccc2ccccc12 772399 MKMMFPWFTLNTOG-FYYLOGMGSA-N 436.939 4.720 0 1 IJAF CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCCN3[C@@H](C)CCC[C@H]3C)cc21 3061154 DBPBZDHOTGPABU-HDICACEKSA-N 437.609 4.811 0 1 IJAF CCO[C@@]12Cc3c(oc4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5 13492434 WGBLEWOROOAZNK-CSZVXOJQSA-N 443.543 4.882 0 1 IJAF COc1ccc(C2(OCCN3CCC[C@H](C(=O)O)C3)c3ccccc3-c3ccccc32)cc1 13737916 PDWYUQWCERDHRZ-FQEVSTJZSA-N 443.543 4.781 0 1 IJAF CCN(CC)C(=O)/C=C(\C)c1ccc(O[C@@H](C)c2ccccc2)c(OCCC(=O)O)c1 13782710 DJXROUSKBAICOZ-YMIFCHIISA-N 425.525 4.952 0 1 IJAF CC(C)(Oc1cccc(F)c1)[C@H]1OC[C@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27750158 ASWGNIDENBLKMB-JXPHEJSSSA-N 429.488 4.920 0 1 IJAF Nc1nc(Sc2cccc(C(=O)O)c2)nc2c(-c3ccc(Cl)c(Cl)c3)cnn12 27981389 OCBHCPGJITZKAI-UHFFFAOYSA-N 432.292 4.530 0 1 IJAF O=C(Nc1cnn(-c2ccc(Cl)c(Cl)c2)c1)c1ccc(Nc2ccncn2)cc1 28953179 RCVCFBGHEYBZLH-UHFFFAOYSA-N 425.279 4.965 0 1 IJAF CC[C@H]1Cc2cc(O)ccc2-c2c(OC)cc3c(c21)C[C@@H](O)[C@@H](c1ccc(O)c(OC)c1)O3 85568236 ZOKGSPTXCVIQHH-LXCWDIJASA-N 448.515 4.869 0 1 IJAF biogenic,in-vitro CN1c2ccc(-c3cccc(F)c3)cc2[C@@H]2[C@@H](CCN2C(=O)c2ccccc2F)[C@H]1CO 95878657 GKEXEEJLCYEBRL-AMDXRBSFSA-N 434.486 4.646 0 1 IJAF CN1c2ccc(-c3cccc(F)c3)cc2[C@H]2[C@H](CCN2C(=O)c2ccccc2F)[C@@H]1CO 95878658 GKEXEEJLCYEBRL-DCEDVJGZSA-N 434.486 4.646 0 1 IJAF COc1cc2c(cc1F)[C@]1(CO2)C(=O)N(Cc2ccc(C(F)(F)F)o2)c2ccccc21 103200171 NVZCZIZTIQZLEL-OAQYLSRUSA-N 433.357 4.671 0 1 IJAF CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc3cnncc3c2)CC1 145791355 PBGUWLXRCIKEHP-UHFFFAOYSA-N 444.461 4.602 0 1 IJAF Cc1ccc(C(C)C)c(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1 220243779 BWIJRPIRWUTHTB-UHFFFAOYSA-N 429.567 4.906 0 1 IJAF CCOc1cc2oc(=O)c(-c3nc4c(Cl)ncc(F)c4[nH]3)cc2cc1Br 586999021 SAWPETXKMFPVKK-UHFFFAOYSA-N 438.640 4.685 0 1 IJAF CCOC(=O)Cc1ccc2nc(-c3cc(OC)cc(-c4ccc(C(=O)O)cc4F)c3)[nH]c2c1 587144419 WRVAFFFRGNAKDQ-UHFFFAOYSA-N 448.450 4.848 0 1 IJAF C[C@H](Oc1ccc(F)c(F)c1)c1nc2c(I)cnc(Cl)c2[nH]1 587151008 OFBQYWHMJFDPNR-LURJTMIESA-N 435.599 4.634 0 1 IJAF CCOC(=O)[C@@H]1C[C@@H]2c3c(nc4cccc5c4c3CC5)CC[C@H]2CN1C(=O)OC(C)(C)C 587211670 HQLBTOKFZAMVPJ-MDKPJZGXSA-N 436.552 4.552 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1ccccc1OCC(=O)N1CCC(C)CC1)CC2=O 587473776 CDMUTXCVXFQRRT-DEOSSOPVSA-N 437.536 4.689 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)[C@H](c2ccc(OC)cc2)Oc2ccccc21 587484639 HCIORVODYUJLDC-IGKIAQTJSA-N 444.483 4.917 0 1 IJAF Cc1nc2ccccc2c(C(=O)O)c1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587585912 IJBSQMDVGUDADN-BKMJKUGQSA-N 441.439 4.824 0 1 IJAF COC(=O)c1ccccc1-n1cccc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587752160 CFHJKKYYFANYPR-LRTDBIEQSA-N 443.316 4.789 0 1 IJAF CC[C@@]1(c2cc3ccc(O)cc3oc2=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587843899 UWWONGKEDFLECZ-MQJDWESPSA-N 432.289 4.588 0 1 IJAF CO[C@]1(C)C=C(C)[C@H](/C(C)=C/C=C/C=C/C=C/[C@]2(C)[C@H]3OC(=O)[C@]2(C)C(=O)[C@@H]3C)O[C@H]1C 1772581908 ZZHUVYAGNIVYSL-IBPWNGFPSA-N 440.580 4.897 0 1 IJAF CO[C@H]1/C=C/[C@@](C)(O)[C@H](OC(=O)C=C(C)C)/C=C/[C@@](C)(CCC=C(C)C)C/C=C\1CO 1772614288 PNVHWKXLLKNYLX-BXQRWXQKSA-N 432.601 4.818 0 1 IJAF C=[S@](O)(=NC(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1)c1ccc(C)cc1 1857595590 MJGAYBCFGLFIMO-MUUNZHRXSA-N 427.473 4.918 0 1 IJAF COc1cc2c(cc1OC1CCCC1)C[C@H](C(=O)Nc1ccccn1)N=C2c1ccccc1 1857613662 DNPDQFWRLLPSJT-JOCHJYFZSA-N 441.531 4.812 0 1 IJAF Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1 601803 XJZRYHGTQLKUDO-UHFFFAOYSA-N 440.478 4.792 0 1 IJAF in-vivo CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(Cc3ccccc3)[C@@H]1N2Cc1ccccc1 13779941 YSZQKPILONCHJM-XNMGPUDCSA-N 427.548 4.915 0 1 IJAF COC1CCC(C(=O)OCC2=C[C@@H]3c4cccc5c4c(cn5C(C)C)C[C@H]3N(C)C2)CC1 13794004 OMSSLUNHYWKZSZ-AQNJTLAZSA-N 436.596 4.851 0 1 IJAF N[C@H](CCC(=O)O)C(=O)N(Cc1ccc2ccccc2c1)Cc1cccc2ccccc12 25984644 FDOQZTHOZSRANS-RUZDIDTESA-N 426.516 4.714 0 1 IJAF COc1cc(/C=C/c2cc(/C=C/c3ccc(OC(C)=O)c(OC)c3)on2)ccc1OC(C)=O 64415751 QMPKXTXVAYPJAK-NXZHAISVSA-N 449.459 4.883 0 1 IJAF O=C(O)C1CN(Cc2ccc(-c3nc4ccc(Cc5ccccc5)nc4s3)c(F)c2)C1 66076916 PXKJTYMRFSNITB-UHFFFAOYSA-N 433.508 4.605 0 1 IJAF COC(=O)[C@]1(C)CCC[C@@]2(C)C3=CC[C@@H]4C[C@@]3(CC[C@H]12)C[C@]4(O)COC(=O)c1ccco1 71388858 DCMAUIHDHDIFHZ-WYFMPEHTSA-N 442.552 4.674 0 1 IJAF O=C(N[C@H](Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O)c1ccccc1 72181513 MDVFUMJBIBNOQG-RUZDIDTESA-N 443.474 4.984 0 1 IJAF COCCCNc1ncc(C(=O)N(Cc2ccccc2)C(C)C)c(-c2cccc(C)c2)n1 82147341 BEVVLHKOMSHOQF-UHFFFAOYSA-N 432.568 4.951 0 1 IJAF CC1=NN(c2ccccc2)C(=O)[C@]12[C@H](C(=O)OC(C)C)C2(c1ccccc1)c1ccccc1 95553793 VWUPNFLUGGSQAP-RPLLCQBOSA-N 438.527 4.963 0 1 IJAF Cc1ccc(C2=NN(C3=NC(=O)CS3)[C@@H](c3ccc(Br)cc3)C2)cc1C 95572043 PKMJAEQVCSVHGQ-GOSISDBHSA-N 428.355 4.846 0 1 IJAF O=C(Nc1ccccc1Cl)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2Cc1ccccc1 95893622 YQBDQANYVYAZRB-SMIHKQSGSA-N 433.939 4.721 0 1 IJAF CC1(C)Cc2cc(Cl)ccc2C(N[C@H](Cc2cscc2-c2ccncc2)C(=O)O)=N1 96908792 SVIKQLFUAYPCLK-HXUWFJFHSA-N 439.968 4.830 0 1 IJAF COc1ccc(/C=C2\SC(=O)N([C@@H](C(=O)C3CC3)c3ccccc3F)C2=O)cc1OC 103264240 YLQVHRUGMGLCFH-NURJGKTBSA-N 441.480 4.600 0 1 IJAF Cc1cc(N2C(=O)C(=O)[C@@H](C(=O)c3cc4ccccc4o3)[C@H]2c2cccc(Cl)c2)no1 169690243 PVVYKLJNHUEDGI-WOJBJXKFSA-N 434.835 4.539 0 1 IJAF C[C@H](NC(=O)c1c(C(F)F)nn(C)c1Oc1cccc(Cl)c1)c1ccc(C(=O)O)cc1 169701303 VBCVSWOEMPKQKD-NSHDSACASA-N 449.841 4.993 0 1 IJAF COc1ccc(F)cc1-c1ccnc2[nH]c([C@H]3CC[C@H](NC[C@@H]4C[C@H]4C(=O)O)CC3)cc12 473162464 CEWUZDSTHUFKMS-RIVXBTQJSA-N 437.515 4.714 0 1 IJAF CC(C)(C)OC(=O)NC[C@H]1CCc2nc3ccc(O)c4c3c(c2C1)-c1ccccc1C4=O 586988303 IMALIRTUWJQJHL-AWEZNQCLSA-N 430.504 4.781 0 1 IJAF O=c1cccc(-c2nc3c(Cl)ncc(Cl)c3[nH]2)n1CCOc1ccccc1Cl 587064869 WLXLWOMCZJHDBB-UHFFFAOYSA-N 435.698 4.826 0 1 IJAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc(F)cc(F)c2[nH]1 587140645 HIFJDJUVYXKIQB-MRXNPFEDSA-N 431.867 4.699 0 1 IJAF Cc1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c2c1 587172816 NEQQQFGIHAZEQJ-INIZCTEOSA-N 445.542 4.645 0 1 IJAF CC(C)(C)OC(=O)NC(C)(C)C(C)(C)c1nc2c(Br)cnc(Cl)c2[nH]1 587201923 ZDYBGJOBNWFQOB-UHFFFAOYSA-N 431.762 4.955 0 1 IJAF COC(=O)CC[C@@]1(c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587330381 DYDHXKRLXXJBEE-ZCYQVOJMSA-N 438.426 4.878 0 1 IJAF C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587343342 JYLMKGYJLLPKOL-SKTJCASZSA-N 441.499 4.906 0 1 IJAF COc1ccc(Cn2c(Br)ccc2[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1 587370269 DGAOFXVWIPHOKW-FQEVSTJZSA-N 441.325 4.905 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(COc1cc(C)cc3oc(=O)c4c(c13)CCCC4)O2 587410068 VEMGGUOHPNKPNP-AREMUKBSSA-N 433.504 4.674 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1cccc3c(I)n[nH]c13)CC2=O 587468211 IUWXELYBIUSDHF-INIZCTEOSA-N 448.260 4.532 0 1 IJAF C[C@]1(c2cc3c(cc2Br)OCCO3)CC(=O)c2ccc3c(c2O1)CCCC3 587499300 SGEXZLFXZPXWGI-JOCHJYFZSA-N 429.310 4.980 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(=O)NCc2ccc(Cl)cc2)N1 587702153 VPPLKQMYDUMTOU-FKIZINRSSA-N 439.756 4.698 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(NC(=O)C(F)(F)F)c2)N1 587709237 JNRIHGJFNKQDPP-FVMDXXJSSA-N 431.227 4.713 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccnc2NC(=O)OC(C)(C)C)N1 587741691 IAQDDYGLQRTDAR-DIFFPNOSSA-N 436.325 4.954 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(C(=O)C3CCOCC3)c2)N1 587833498 GPAATFBKSJGBAL-LRTDBIEQSA-N 432.333 4.821 0 1 IJAF Cc1cc([C@@]2(CCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)s1 587843234 HJVRAARIFWRFSS-APBUJDDRSA-N 426.351 4.909 0 1 IJAF COc1cccc(CCc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)c1 587930032 CMMSAYFYEOUKOP-UHFFFAOYSA-N 441.940 4.811 0 1 IJAF O=C(NC1CCCCC1)[C@H](c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)CC1=O 653849003 UIXWNKCDEZZAES-VWLOTQADSA-N 449.982 4.939 0 1 IJAF COc1ccc([C@]2(C)NC3(CC3)Cc3ccc(Br)cc32)c2cc(C(=O)O)oc12 961617761 VYOLHISMNCZDBR-NRFANRHFSA-N 442.309 4.844 0 1 IJAF Cn1c(=O)cc([C@@H]2c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)c2ccccc21 961778773 RRSVEHLLKSQBPP-VWLOTQADSA-N 445.563 4.779 0 1 IJAF c1cncc(CN2CCc3sccc3[C@@]2(c2cccc(CN3CCOCC3)c2)C2CC2)c1 962994486 KSAXTSYNRUUKRC-MHZLTWQESA-N 445.632 4.687 0 1 IJAF CN1CCc2c(Br)cccc2[C@]1(c1cccnc1)c1c(N)sc2c1CCC2 963288402 ADKWXPYSORHZQH-JOCHJYFZSA-N 440.410 4.756 0 1 IJAF Cc1cccc2c1[C@@H](c1n[nH]c3c(C)cccc13)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963853317 GPUFENNPGHQTHB-HXOBKFHXSA-N 435.524 4.906 0 1 IJAF COc1ccc([C@H]2CC(c3ccc(OCC4=NCCO4)cc3)=NN2c2ccccc2)cc1 1772629953 SACQQFJCNSFBEB-RUZDIDTESA-N 427.504 4.858 0 1 IJAF O=C(Cn1nnc(-c2ccccn2)c1-c1ccccc1)Nc1ccc(-c2ccccc2)cn1 1772636684 SOWAWWAKVZAEIA-UHFFFAOYSA-N 432.487 4.708 0 1 IJAF CCCCc1ccc(S(=O)(=O)Nc2cccc(-c3csc(NC(C)=O)n3)c2)cc1 1857560407 FIVYPNDTOPXIPK-UHFFFAOYSA-N 429.567 4.912 0 1 IJAF CC=C(C)C(=O)N[C@@H]1C=C2CC[C@@H]3[C@H](CC[C@]4(C)C([C@H](C)N(C)C)=CC[C@H]34)[C@@]2(C)C[C@@H]1O 2356629854 SFKQLDFGZQMCLQ-PWDRMMENSA-N 440.672 4.857 0 1 IJAF COc1ccc(NC(=O)c2sc(=O)n(Cc3ccc4ccccc4c3)c2C)cc1OC 61926643 PKYVWRJKVMPBTM-UHFFFAOYSA-N 434.517 4.689 0 3 IJAF CC(C)(Oc1ccc(Cl)cc1)C(=O)N1C[C@H]2ON=C(c3c(F)cccc3Cl)[C@@H]2C1 206057402 FFPPQKPHBUFQMZ-RHSMWYFYSA-N 437.298 4.551 0 3 IJAF CCOc1ccccc1-c1onc(-c2ccc(OC)cc2)c1C(=O)N[C@H](CO)[C@H](C)CC 774025 PSCQMPCHIWDYDI-OXQOHEQNSA-N 438.524 4.553 0 1 IJAF COc1ccccc1CNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(F)cc1Cl 4053958 BRFQVJTYEAJVKI-GMAHTHKFSA-N 438.886 4.896 0 1 IJAF COc1ccc(C)c(O[C@@H](CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1 13973990 HDTXDTWVQLQAMW-DEOSSOPVSA-N 437.584 4.777 0 1 IJAF COCCN(Cc1cc2ccc(F)cc2nc1N1CCCCCC1)C(=O)c1ccoc1 19113054 RVYMREXVIQRECM-UHFFFAOYSA-N 425.504 4.636 0 1 IJAF COc1ccc(OC(C)(C)[C@@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c3cccnc3)O2)cc1 27758366 NMPKWSGKXTTWBD-NWCMJKHSSA-N 441.524 4.789 0 1 IJAF COc1cc2ncnc(Nc3cc(NC(=O)c4ccccc4)c(F)cc3F)c2cc1OC 28385888 RDRNBLXUDTUCRQ-UHFFFAOYSA-N 436.418 4.921 0 1 IJAF COc1ccc2cc3[n+](cc2c1NCCc1ccccc1)CCc1cc2c(cc1-3)OCO2 40424722 IRGVZRZAIBKCNU-UHFFFAOYSA-O 425.508 4.742 0 1 IJAF CC[C@H](C(=O)OC[C@]1(CO)C/C(=C/c2ccccc2C(F)(F)F)C(=O)O1)c1ccccc1 40896804 GVSHSWWQUQOCMJ-PKOMTXTRSA-N 448.437 4.504 0 1 IJAF O=C(N[C@@H](Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O)c1ccccc1 72181512 MDVFUMJBIBNOQG-VWLOTQADSA-N 443.474 4.984 0 1 IJAF COc1cc(COc2cccc(NC(=O)C3CCN(c4ccncc4)CC3)c2)cc(OC)c1 96285744 KOBZCTBBLICOOC-UHFFFAOYSA-N 447.535 4.533 0 1 IJAF COCc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(C2=CCCC2)cc1 169696514 UTNLYNKGTOGPGR-ZEQRLZLVSA-N 431.532 4.899 0 1 IJAF FC(F)(F)C(F)(F)c1cc2nc(-c3cnn4cccc(Br)c34)[nH]c2cn1 587006856 QUCBZQNZCFNPES-UHFFFAOYSA-N 432.150 4.689 0 1 IJAF COC(=O)[C@@]12C[C@H]3C[C@@H](C1)[C@]1(Oc4cc(O)ccc4C(=O)[C@@H]1c1ccc(F)cc1)[C@H](C3)C2 587348992 IAJQCAKBLNXGQL-SULXDJFZSA-N 436.479 4.628 0 1 IJAF COc1cc(Br)c(O)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587540694 QOOSAKVAENLVCO-DYESRHJHSA-N 443.249 4.572 0 1 IJAF CCc1cc(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)nc(-c2ccccn2)n1 587656757 MTVRZBQVUQXFQT-UHFFFAOYSA-N 441.441 4.745 0 1 IJAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(Cl)cc3)c(=O)c3ccccc23)c(O)c1 587664430 CBFKAPLYZZWERD-UHFFFAOYSA-N 447.922 4.957 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(F)F)(c2ccc(F)cc2)N1 587719035 KCVKGRHWKDWQAM-DGIBIBHMSA-N 430.239 4.729 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCN(C(=O)c3ccccc3)CC2)N1 587766153 FUBPYCAZPDVFJH-IVZQSRNASA-N 431.349 4.644 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(c2ccc3c(c2)CCC3)N1 587829187 QYASYVXTEVEJAN-XMHCIUCPSA-N 432.333 4.720 0 1 IJAF COc1nc(N2CCCCC2)sc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587852635 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426.580 4.520 0 1 IJAF C[C@@H]1O[C@H](OCCCCCCCCCCCCCCCC=CC(=O)O)[C@@H](O)C[C@@H]1O 2356345602 VXOVWFJOWNESCS-CDNNERCOSA-N 428.610 4.962 0 1 IJAF COc1cc2ncnc(N3CC[C@@H](Oc4cccc(-c5ccccc5)c4)C3)c2cc1OC 14956448 VQEVGOOIMFPGBB-OAQYLSRUSA-N 427.504 4.972 0 1 IJAF CC(=O)O[C@H]1C[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3C[C@@H](O)[C@]2(C)[C@H]2OC(=O)C=C12 34809377 NUXDYAGOJZSDBF-ZWRXBZFVSA-N 444.612 4.810 0 1 IJAF CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2C[C@H](O)[C@@H](C(C)=O)[C@H](O)[C@@]12C 38263654 GPMXXOUSSHHPDV-ZCEACPIUSA-N 448.644 4.524 0 1 IJAF Cc1ccccc1NC(=O)Nc1ccc(-c2cnc3c(Br)cnn3c2N)cc1 40394514 ZRFXOTCHSYERKM-UHFFFAOYSA-N 437.301 4.693 0 1 IJAF OC[C@H]1COCCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1 96274000 FUIQSFKKMFQWDO-DEOSSOPVSA-N 445.588 4.943 0 1 IJAF CN(Cc1ccc(Cl)cc1)C(=O)[C@]1(C)CCN1C(=O)Cc1cc2ccccc2s1 149198945 XAVKCFNYELMVQG-QHCPKHFHSA-N 426.969 4.747 0 1 IJAF O=C(NCc1ccncn1)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1 169710469 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IJAF Cc1c(C(=O)Nc2ccc(Oc3cc[nH]c4nccc3-4)c(F)c2)nnn1-c1ccccc1F 653728703 QFSHXYBCVUQXCJ-UHFFFAOYSA-N 446.417 4.726 0 1 IJAF COc1ccc([C@H]2Oc3ccc(C)cc3[C@]3(NCCc4c3sc(C)c4C)C2=O)c(OC)c1 963012971 RWGDANQEJPDDRU-BVAGGSTKSA-N 449.572 4.783 0 1 IJAF CC(C)(C)OC(=O)N1[C@@H](c2ccc3cc(Cl)ncc3c2)c2scnc2C[C@@H]1C(=O)O 963150531 VRGKFEMXPHXFQO-WBVHZDCISA-N 445.928 4.681 0 1 IJAF COc1ccc(N(C(=O)OC[C@H]2CC[C@H](COCC(=O)O)CC2)c2ccccc2)cc1 1772652958 JXNOKAGQNHMCNO-WGSAOQKQSA-N 427.497 4.878 0 1 IJAF c1ccc(N2CCN(CCc3ccc(COc4ccc5c(c4)CCCC5)cc3)CC2)nc1 1857537781 HXWAVMAEFZYKTJ-UHFFFAOYSA-N 427.592 4.904 0 1 IJAF COc1cc(OC)c(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)cc1OC 15936841 DHFRHJZZSGZQRO-UHFFFAOYSA-N 438.504 4.995 0 3 IJAF CC1(C)CCC(=O)N2CC[C@H]3C[C@H](OC(=O)Nc4ccc(Br)cc4)C[C@@H]1[C@H]32 15937352 NTAHSNSELTXPHG-KUZCPNRJSA-N 435.362 4.813 0 3 IJAF O=C(NCCOCCO)c1c(-c2ccc(F)cc2)noc1-c1ccc(-c2ccccc2)cc1 2480229 IODUPGAADUPFFI-UHFFFAOYSA-N 446.478 4.553 0 1 IJAF O=C(NCCc1ccccc1F)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccsc1 4211523 OQKDXEOQANANSN-FPOVZHCZSA-N 428.916 4.991 0 1 IJAF COc1cc2c(cc1OC)C(=O)C[C@H](CN1CCC(c3noc4cc(F)ccc34)CC1)C2 13589207 QESXIMMZZQIWKG-OAHLLOKOSA-N 438.499 4.609 0 1 IJAF CC(C)c1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832267 LBJMADAJCCZGEB-UHFFFAOYSA-N 438.491 4.753 0 1 IJAF Cc1cc(C(F)(F)F)nc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn12 13861600 RGXMVPGFHDHDST-UHFFFAOYSA-N 449.429 4.933 0 1 IJAF CN1C(=O)[C@H](Cc2ccc(F)c(F)c2)N=C(c2ccc(O)cc2)c2cc(Cl)ccc21 26993766 LJJOUJDXOHPAGX-FQEVSTJZSA-N 426.850 4.749 0 1 IJAF Nc1cccc(SC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)c1 28135830 DQRVOOHZRJYBIQ-IFMALSPDSA-N 429.973 4.656 0 1 IJAF COc1ccc(NC(=O)/C=C/c2ccc(-c3nc4cc(CC(=O)O)ccc4o3)cc2)cc1F 28524471 LBSLKIUXRJBSHP-VZUCSPMQSA-N 446.434 4.922 0 1 IJAF O=C(Nc1nccs1)c1c([C@@H](O)c2ccccc2)nc2c(C(F)(F)F)cccc2c1O 29240740 AFLXCDLKEKHINL-KRWDZBQOSA-N 445.422 4.750 0 1 IJAF Cc1cc(=O)oc2c(COC(=O)[C@@]34CC[C@@](C)(C(=O)O3)C4(C)C)c(SC(C)C)ccc12 72116736 HJPOOBGIYWGEHL-BJKOFHAPSA-N 444.549 4.767 0 1 IJAF O=C(C1CCCCC1)N1CC(=O)N2CCc3c(n(Cc4ccccc4)c4ccccc34)[C@@H]2C1 73169269 FAFHLMBGKBSYRC-VWLOTQADSA-N 441.575 4.538 0 1 IJAF CN(C)C[C@H]1C[C@H]1c1cccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)c1 73198933 UHAOCIFGWUPNHK-UZLBHIALSA-N 433.943 4.700 0 1 IJAF CCCCNC(=O)[C@@H]1C[C@@H](OCCCC)CN1C(=O)c1cccc(Oc2ccccc2)c1 82198770 AHHFCYGGIUMMAC-RPWUZVMVSA-N 438.568 4.795 0 1 IJAF COCc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc(C)[nH]c1C 219094354 JILIZGQISYUODW-UHFFFAOYSA-N 428.536 4.731 0 1 IJAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 299875309 CSWGCPXMFUPPDF-CBNSFLBGSA-N 438.612 4.566 0 1 IJAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)cc1 586940978 LULIPAFKFWTGDK-VOTSOKGWSA-N 445.850 4.514 0 1 IJAF Fc1c(Cl)cc2nc(CCn3cc(Br)c(C(F)(F)F)n3)[nH]c2c1F 587117448 DHKGNAFDWFZVBR-UHFFFAOYSA-N 429.574 4.715 0 1 IJAF CN(C)[C@H](c1ccc(F)cc1)c1nc2c(Br)ccc(Br)c2[nH]1 587163429 LDOQEDXQNIZABQ-OAHLLOKOSA-N 427.115 4.878 0 1 IJAF CC(C)(C)OC(=O)N[C@H](Cc1nc2cccc(I)c2[nH]1)C(C)(C)C 587205355 QAJHMBNTZIHWSY-CYBMUJFWSA-N 443.329 4.649 0 1 IJAF COc1ccc(Cn2c(Br)ccc2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1 587370270 DGAOFXVWIPHOKW-HXUWFJFHSA-N 441.325 4.905 0 1 IJAF COc1cc2c3c(c1)O[C@]1(c4ccccc4C(=O)c4ccc(Br)cc41)[C@@H](C2)C3=O 587416531 CKTYCNCIOICQTK-CYFREDJKSA-N 447.284 4.693 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1c(C(F)(F)F)nn(C)c1Oc1ccccc1)[C@@H](C2)C3=O 587421345 JUWRBYOONUVFIM-LIRRHRJNSA-N 430.382 4.729 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1ccc(OCCCOc4ccc(C=O)cc4)cc1)[C@@H](C2)C3=O 587444478 ZHNCRFWJGHLRDA-HOFKKMOUSA-N 444.483 4.844 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OC(=O)c3ccncc3)c(OC)c1)CC2=O 587492911 YLZIJSVTMOICQC-QFIPXVFZSA-N 433.460 4.674 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1nc(Cl)ccc1Br 587537760 BDNVOURBTCSZDM-KXBFYZLASA-N 432.657 4.906 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccc(I)c1 587566874 AYMFFFDJMNSBMN-PXNSSMCTSA-N 444.224 4.700 0 1 IJAF Cn1ccnc1[C@]1(c2nccc3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587575260 FITFZOYTEHORDK-AMGIVPHBSA-N 449.466 4.579 0 1 IJAF Cc1sc([C@@]2(CN)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)nc1-c1ccccc1 587613703 PTFSMJXAXCKXDF-NLFFAJNJSA-N 444.512 4.640 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2F)(C2CCN(C)CC2)N1 587726272 HUSBBAYDSIBFOU-FPTDNZKUSA-N 435.356 4.847 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ccc(C(N)=O)cc3)o2)N1 587751026 WDUXXHJTOBUJDR-YBTHPKLGSA-N 429.289 4.571 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H]2CCCCN2C(=O)OC(C)(C)C)N1 587758201 CCHMKPLVMIYBAP-DWQUBVKVSA-N 427.358 4.953 0 1 IJAF COc1ccc([C@@H]2CC(=O)C[C@]3(C2)N[C@@H](C)Cc2ccc(F)c(Br)c23)cc1 587805084 DCDTYSLBITWWBC-IATAILRESA-N 432.333 4.863 0 1 IJAF Cc1ccnc([C@]2(c3cccc(F)c3)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1 962701635 GWWUMXHTKLJCOB-SIKLNZKXSA-N 448.391 4.578 0 1 IJAF Cc1c([C@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)c2ccccn2c1C(=O)c1cccs1 963038782 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Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2CC1C[C@H]2CNC[C@@H]2C1 203006668 PGDWXXXMPVARKJ-VXKWHMMOSA-N 439.563 4.505 0 1 IJAF Cc1c(C(=O)O)cccc1-c1cc(Nc2cccc(N3CCC[C@@H]3C)n2)c2nccn2n1 207354708 ITKMJUXISQYXLV-HNNXBMFYSA-N 428.496 4.530 0 1 IJAF FC(F)(F)Oc1cccc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c12 586970081 UWWPNTXVUZAVIC-UHFFFAOYSA-N 436.371 4.533 0 1 IJAF Cc1cc(Br)cc2nc(Cc3csc(NC(=O)c4cccs4)n3)[nH]c12 587019871 RFSUMYABGQXZOA-UHFFFAOYSA-N 433.356 4.995 0 1 IJAF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(OC(F)(F)F)cc2[nH]1 587114075 UWWAXXDEYUVSLI-KRWDZBQOSA-N 431.336 4.880 0 1 IJAF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(F)c(Cl)c2)C[C@H]1c1nc2cccnc2[nH]1 587142252 PXIVMKVNVTZKAQ-GUYCJALGSA-N 432.883 4.880 0 1 IJAF CN(C)/C=C/[C@@]1(c2ccc3c(c2)OCO3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587331753 BUGXQIRLEYXSKS-SFUCYYLFSA-N 447.462 4.590 0 1 IJAF CCOC(=O)/C=C\c1cc([C@@]2(c3ccc(C)cc3)CC(=O)c3cc(C)cc(N)c3O2)cn1C 587391906 UPESBLKQZGYYGY-UZFIPDPJSA-N 444.531 4.709 0 1 IJAF COC(=O)c1cc(-c2cccc([C@@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c2)ccc1F 587424817 VQLOCYCDWHCRIN-FQRUVTKNSA-N 432.447 4.951 0 1 IJAF CCCc1c(O)ccc2c1O[C@](CC(=O)OC)(c1ccc(Br)cc1)CC2=O 587458376 SNAVVIAORDYEOB-OAQYLSRUSA-N 433.298 4.531 0 1 IJAF C[C@]1(C23C[C@H]4C[C@@H](CC(C(=O)O)(C4)C2)C3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610115 PUCOPFQQQJPYKY-GWBQTZISSA-N 434.488 4.784 0 1 IJAF Cn1cc(C(=O)c2c(-c3cnn(C)c3)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)cn1 587628294 RNZLEGFYUSXRNS-UHFFFAOYSA-N 441.335 4.571 0 1 IJAF COc1cc(Br)cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587681220 RCSSFFLSNOHVGZ-HUTHGQBESA-N 429.127 4.983 0 1 IJAF CCOC(=O)Cc1cccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1F 587723577 BNXBVVOCTYJKKD-XUSGNXJCSA-N 438.312 4.631 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccnc(NC(=O)OC(C)(C)C)c2)N1 587740073 CVHFWZDZZBQRSK-ADLMAVQZSA-N 436.325 4.954 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CN(C(=O)OC(C)(C)C)CCC23CC3)N1 587766407 NFZNYIVKBSQKQT-ZSEKCTLFSA-N 439.369 4.739 0 1 IJAF COc1ccc2nc(OC)c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2c1 587775829 AENQLTWYKFRHBX-YBTHPKLGSA-N 431.305 4.777 0 1 IJAF CCOC(=O)/C(=C\c1ccccc1)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587793983 FWLVDQDFRCQQAY-ODMZXBINSA-N 432.333 4.984 0 1 IJAF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OC(=O)C1CC1 587807320 MUBWUZNDYCCKQI-YBTHPKLGSA-N 434.305 4.536 0 1 IJAF COc1cc(OC)c(OC)cc1C[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587808705 QNXIYWUPSJOOPH-XUSGNXJCSA-N 438.337 4.606 0 1 IJAF COc1cc(OC)c(OC)cc1C[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587810333 WMTBBRDTPLFLQM-LAJNKCICSA-N 438.337 4.606 0 1 IJAF CCCCNc1nc(C)c([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)s1 587853362 QGTQXULTUBRBKY-JEOXALJRSA-N 426.399 5.363 0 1 IJAF F[C@@H]1CCN(CCOC[C@@H]2CCCCN2c2ncc3c(-c4ccccc4)csc3n2)C1 653679828 ZBIQBFOAHJMYMM-UXHICEINSA-N 440.588 4.778 0 1 IJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OCC(=O)Nc3nccs3)cc2)N1 962956749 SJDZAFDXAAAEMS-OPAMFIHVSA-N 432.549 4.656 0 1 IJAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@](c2ccccc2)(c2ccc3ccccc3n2)N1 963219217 DDERBBAGZHUGKT-NAKRPHOHSA-N 431.495 4.674 0 1 IJAF Cc1cc(=NC(=O)C2=NN(Cc3ccc(Cl)cc3Cl)[C@H]3CCCCC[C@@H]23)cc[nH]1 1772583836 NRMPJRPHMKUNSW-QUCCMNQESA-N 431.367 4.878 0 1 IJAF O=C(N[C@@H](Cn1ccnc1)C(=O)c1ccccc1)c1ccc(-c2ccccc2Cl)cc1 1857602209 KEEDAIPWXUDGNM-QHCPKHFHSA-N 429.907 4.885 0 1 IJAF CCCCc1ccc(S(=O)(=O)[C@H]2[C@H]3CC[C@@H](N3)[C@H]2NCc2ccc3ccccc3c2)cc1 1857618600 GKAVVSYHDDVTLT-CWTOASCOSA-N 448.632 4.617 0 1 IJAF COC(=O)CCC(=O)OC[C@]12CC[C@H](C)[C@](C)(CC[C@@H](C)C(=O)OC)[C@@H]1CCC=C2C 2356470932 LFPNFHFVASKHJS-VTOGUWPQSA-N 436.589 4.851 0 1 IJAF COc1ccc(-c2nnc(C[C@@H]3C[C@H](C(C)C)[C@H](CNC(=O)NC(C)C)C=C3C)o2)cc1 2356696250 PSNFPSWTIKERKN-JAXLGGSGSA-N 440.588 4.850 0 1 IJAF O=C(CN1CCN(c2ccccc2)CC1)N[C@H]1c2ccccc2SC[C@@H]2CCCC[C@H]21 13820041 PQJFTYMQIUQXED-UNIVCBNLSA-N 435.637 4.578 0 1 IJAF CCCc1c(OCc2ccc(/C=C3\SC(=S)N=C3O)cc2)ccc(C(=O)O)c1O 26272855 HDBWMGZLYXIPTD-YVLHZVERSA-N 429.519 4.951 0 1 IJAF CCCC[C@H](C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)O)[C@@]2(C)C[C@H]3[C@H](C)CO[C@]3(O)C[C@H]12 26472745 QPSWVYBJANGZBF-ANACQVDUSA-N 436.589 4.553 0 1 IJAF C[C@@]1(O)CC(=O)O[C@H](CSc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)[nH]2)C1 27434352 XTWHNZWQCNHQBJ-JTSKRJEESA-N 430.476 4.571 0 1 IJAF CN(C)CCNC(=O)c1ccc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)cc1 28529003 WPHLFVIDUSHWHQ-UHFFFAOYSA-N 433.943 4.918 0 1 IJAF CCOc1ccc(C(=O)OCCCCN(CC)[C@H]2CCc3cc(OC)ccc3C2)cc1 28767024 LPXZTSOFHNAOSZ-QHCPKHFHSA-N 425.569 4.910 0 1 IJAF COc1ccc(NC(=O)Nc2ccc(N(C)C)cc2)cc1-c1c(Br)cnn1C 45364326 PLZPXAPBUQCPAL-UHFFFAOYSA-N 444.333 4.568 0 1 IJAF COc1ccccc1CCNc1ncc(C(=O)N2CCCCC2)c(-c2ccccc2F)n1 82152884 OMFBKPMSKDPRQA-UHFFFAOYSA-N 434.515 4.572 0 1 IJAF COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(C(=S)Nc3ccccc3C)CC1)C2 103275936 GJEWGTZVGBOTMD-IBGZPJMESA-N 438.593 4.866 0 1 IJAF CCOc1ncccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169696188 QDWXFWDYDWKIAZ-LEWJYISDSA-N 448.544 4.707 0 1 IJAF CC(C)Oc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(N2CCCC2)cc1 169696259 JZRKCVKMAIYJOI-ZEQRLZLVSA-N 448.563 4.572 0 1 IJAF C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)Cc3sc(NC(=O)NCc4ccccc4)nc3[C@@H](C)[C@@H]21 261103999 HAYLXMJXGUPQAZ-SCQMNGIDSA-N 439.581 4.718 0 1 IJAF CC(C)=CCOc1ccc2c(C)c(Cc3nc4cc5c(cc4[nH]3)OCO5)c(=O)oc2c1C 586917814 JZVHXQSTGRWFNR-UHFFFAOYSA-N 432.476 4.951 0 1 IJAF COc1cc2nc([C@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)[nH]c2cc1Cl 586940069 ZTNKLVJUAONPRG-QGZVFWFLSA-N 428.341 4.554 0 1 IJAF O=C1C[C@@H](Cc2nc3cc(Cl)c(F)c(F)c3[nH]2)c2c(Br)cccc2O1 587002825 HKJVHYUBBDMRLH-SSDOTTSWSA-N 427.632 4.892 0 1 IJAF COC(=O)c1cc(Br)c2[nH]c(/C=C/c3c(F)c(F)c(F)c(F)c3F)nc2c1 587131669 BCURCOSCCCMQAN-NSCUHMNNSA-N 447.157 4.978 0 1 IJAF O=C(N[C@H](c1ccccc1)c1nc2c(Br)cnc(Cl)c2[nH]1)c1ccccc1 587217330 CEJPBQZAGPUWGG-OAHLLOKOSA-N 441.716 4.893 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1c(-c4ccc5c(c4)CCCC5)nc4ncccn14)[C@@H](C2)C3=O 587436722 SEYDWRVLXHSJCQ-FNZWTVRRSA-N 437.499 4.772 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1sc(C(=O)OC)cc1Br)CC2=O 587493948 UTECIOCAGNLYBG-AWEZNQCLSA-N 425.300 4.662 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ncc(-c2ccco2)[nH]1)c1ccco1 587589378 OEMMUUHDVPKKCY-BWKNWUBXSA-N 440.411 4.874 0 1 IJAF C[C@]1(c2cnc(Nc3cccnc3)s2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587611299 HVGJHVNKGXLPCD-AUSIDOKSSA-N 431.473 4.864 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Cl)cc2)(c2ccn(C)n2)N1 587694820 ANLOAYNOMUMNPD-YUNKPMOVSA-N 434.740 4.801 0 1 IJAF CCOC(=O)[C@]1(c2cccc(Cl)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587699322 KEPJUDFHNSBNIS-JEOXALJRSA-N 426.713 4.583 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CC(c3ncc4c(Cl)nccn34)C2)N1 587705287 MHSFXTODYVNTMB-GHFMQEIDSA-N 435.728 4.591 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(NC(=O)C(F)(F)F)cc2)N1 587710025 PZARHNORBAMAHS-MGNBDDOMSA-N 445.254 4.887 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccn2[C@@H](C(=O)O)c2ccccc2)N1 587752728 FIFCVJYRLXCWMO-OBVPDXSSSA-N 443.316 4.687 0 1 IJAF Nc1nc(Cl)c([C@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)n1-c1ccccc1 962716700 VSXUFMCLAPIXDT-HNAYVOBHSA-N 428.964 4.700 0 1 IJAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@]2(CCCc3ccc(Cl)nc32)N1 963185795 QDZWZCQPZZFNPI-XIKOKIGWSA-N 431.241 4.586 0 1 IJAF CSc1ccc(/C=C2/C(C)=C(CC(=O)NN3CCN(C)CC3)c3cc(F)ccc32)cc1 1772594390 ZBWMKXHAJFPWFE-HMAPJEAMSA-N 437.584 4.544 0 1 IJAF CC1=C[C@@H]2C=CC[C@H](C)C(=O)[C@H](C)CCC(=O)[C@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]3[C@H]1C 2356720348 XXCJVNMYGXUDBR-ASHDZSEASA-N 433.592 4.693 0 1 IJAF CCOC(=O)C1=C[C@@H](C(C)(C)C)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(F)cc1 34131296 KXRZMJMIWCLZBW-VXKWHMMOSA-N 445.556 4.784 0 3 IJAF CC(C)(C)n1nnnc1[C@@H](c1cccs1)N(Cc1ccc(Cl)cc1)C[C@H]1CCCO1 245227576 PKDQPZHGBXEAQY-UYAOXDASSA-N 446.020 4.914 0 3 IJAF COc1cc(-c2oc3c(OC)c(OCC=C(C)C)cc(OC)c3c(=O)c2OC)ccc1O 14437086 WJFJLAXLXSENEO-UHFFFAOYSA-N 442.464 4.545 0 1 IJAF biogenic COc1cc(N[C@H](C)CCCNS(=O)(=O)c2ccc3ccccc3c2)c2ncccc2c1 26486862 ARQPJLOIIGIMOH-GOSISDBHSA-N 449.576 4.956 0 1 IJAF CN1CCN(c2ccc(-c3cc(NCC[C@@H]4CCCN4C)c4ccccc4n3)cc2)CC1 28240095 DJGHRRCZAKYAFO-QFIPXVFZSA-N 429.612 4.550 0 1 IJAF CCOc1cc(Cl)nc(NC(=S)NC(=O)c2ccc(-c3ccccc3Cl)o2)n1 28566198 SBQIBPZLDUTDDQ-UHFFFAOYSA-N 437.308 4.569 0 1 IJAF C[C@](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(c1ccccc1)n1nnc2ccccc21 29048136 KDMISQLRTSCPQK-NRFANRHFSA-N 443.390 4.665 0 1 IJAF NCCC[C@]1(c2ccccc2)CC(c2cc(F)ccc2F)=NN1C(=O)N1CCCCC1 36184667 KDIDLHQVYZHJQM-XMMPIXPASA-N 426.511 4.615 0 1 IJAF Clc1c(Br)cnc2nc(-c3ccc(OCCN4CCCCC4)cc3)[nH]c12 84597047 AITCLJHEQHOUPD-UHFFFAOYSA-N 435.753 4.906 0 1 IJAF COc1ccc(-c2nc3n(n2)[C@H](c2cc(OC)ccc2OC)C2=C(O)CCCC2=N3)cc1 103541852 SERZTEQCJLNMGZ-JOCHJYFZSA-N 432.480 4.642 0 1 IJAF CCCC(=O)Nc1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc2c(ccn2C)c1 115808248 QHMQQZQPQNXECY-UHFFFAOYSA-N 433.512 4.699 0 1 IJAF O=C(O)c1cccnc1SCc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 586967397 VPPUFMIVGIKRDU-UHFFFAOYSA-N 432.221 4.730 0 1 IJAF CCOC(=O)Cc1ccc2nc(CSc3nncn3-c3ccc(C)c(Cl)c3)[nH]c2c1 586968393 RAECRMNLQJOZMM-UHFFFAOYSA-N 441.944 4.503 0 1 IJAF NS(=O)(=O)c1ccc2nc(/C=C/c3ccc(OCc4cccc(Cl)c4)cc3)[nH]c2c1 587071873 TYZSNJBHJYPYHX-IZZDOVSWSA-N 439.924 4.613 0 1 IJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](C)Oc3ccc(F)cc3)[nH]c2c1 587168277 DVTQPLITHILPKO-CQSZACIVSA-N 441.484 4.651 0 1 IJAF CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2cc(F)cc(Br)c2[nH]1 587199033 XBZNHKLZPRDJJY-UHFFFAOYSA-N 439.288 4.990 0 1 IJAF C[C@]1(c2ccc(OCCC(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587345496 FOXZCBSNKCDTOO-ILBGXUMGSA-N 436.435 4.659 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(-c3ccc(Br)cc3)nc3ncccn13)O2 587370283 DOALPZBAEAMXGD-GOSISDBHSA-N 449.308 4.756 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cccc(CCCOCCOC)c1F)CC2=O 587468389 WWQYEWCLQZSWTR-RUZDIDTESA-N 430.516 4.960 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(CC(F)(F)F)nc2C2CC2)N1 587708272 AKYWBXDZNVPDGV-XYZCENFISA-N 432.259 4.848 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(F)cc2)(c2cccnc2N)N1 587729896 DYBAAPZUHGOYDT-GTJPDFRWSA-N 430.296 4.531 0 1 IJAF Cc1nn(C)c(C)c1[C@@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587760114 XHFFDXADTSECOP-WHEQGISXSA-N 428.349 4.765 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(=O)c(OCc3ccccc3)co2)N1 587829940 DDEJCYDUWBHXEG-WHEQGISXSA-N 444.300 4.744 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1c(O)c(C(=O)O)cc2ccccc12 587868649 NYJRDHDIPGTMLX-UHFFFAOYSA-N 429.354 4.519 0 1 IJAF CCc1nn2c(-c3ccc(N(C)C)cc3)c(-c3cc(OC)c(OC)c(OC)c3)nc2s1 653760910 LJSBOPVHRWKYOY-UHFFFAOYSA-N 438.553 4.779 0 1 IJAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]1(C)c1ccc2c(=O)cc[nH]c2c1 961791362 XDHNADNHAOBJOU-MHZLTWQESA-N 445.563 4.943 0 1 IJAF Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1[C@@H]1NCCc2c1c(C(C)C)nn2C 962906273 FGAMQXKVSLVPNS-QFIPXVFZSA-N 432.399 4.947 0 1 IJAF CC(C)c1nn(C)c2c1[C@@](c1ccccc1)(c1c[nH]c(C(=O)N(C(C)C)C(C)C)c1)NCC2 962918239 HWCFHFGJLFBXRL-HHHXNRCGSA-N 447.627 4.568 0 1 IJAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@H](c2ccn(CC3CCCCC3)n2)N1 963201925 UBBGHOFDSXCRMV-RTBURBONSA-N 441.881 4.824 0 1 IJAF COc1ccc(Cl)c2c1CCN[C@]2(c1ccc(F)cc1)c1ccc(F)cc1C(=O)O 963258564 OKKWOHHWMDCCIG-HSZRJFAPSA-N 429.850 4.763 0 1 IJAF COC[C@]1(F)CCN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C1 1772635340 IHMRERKJAQMTFQ-NRFANRHFSA-N 449.404 4.642 0 1 IJAF C[C@@H](Oc1ncccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(F)c12)C(F)(F)F 1772645164 BQMMPILSQNYWKA-SNVBAGLBSA-N 443.426 4.596 0 1 IJAF O=C(CSc1nc2cccc(F)c2c(=O)n1-c1ccccc1)Nc1ccc2c(c1)CCC2 61945377 QOLRMNYRLYWJNF-UHFFFAOYSA-N 445.519 4.744 0 3 IJAF CCCCCCC1=NO[C@@H](c2ccoc2)[C@@H]1C(=O)NCCc1cc(OC)cc(OC)c1 4274624 RRLXZYFBGLPNFL-PKTZIBPZSA-N 428.529 4.670 0 1 IJAF COc1ccc(-c2c(Cl)c(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1Cl 13588366 DDYVVYNBYUKCPR-UHFFFAOYSA-N 448.278 4.591 0 1 IJAF CCCc1nc([C@@](C)(O)CC)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1 13745633 MEWKBQJQYMCBOJ-VWLOTQADSA-N 436.508 4.565 0 1 IJAF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCC(C)C)[C@@H]1C1=CCN(C(=O)OC(C)(C)C)C=C1 27718273 KGTRVWWZAPIANW-QOJBNDRUSA-N 446.544 4.657 0 1 IJAF COC(=O)CC(=O)O[C@@H]1C[C@@H]2[C@@H](OC(C)=O)C[C@H]3C(C)(C)CCC[C@]3(C)[C@]23CC[C@@]1(C)C3 33504992 BVXCYBXEGSWALE-BLGCMAGHSA-N 448.600 4.826 0 1 IJAF Clc1ccc(CCc2noc(-c3cc4c(CCN5CCOCC5)cccc4[nH]3)n2)cc1 40565984 NYXUUBZEASACKZ-UHFFFAOYSA-N 436.943 4.531 0 1 IJAF C[C@@H](OC[C@@]1(c2ccccc2)C[C@@H](N)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 40863847 JKJDVBSGBXQCLI-QHLBDZCJSA-N 446.391 4.545 0 1 IJAF C[C@@H](NC(=O)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@H]2C1)c1ccccc1 40892655 AWXDMVLACWGXHK-HYBUGGRVSA-N 441.531 4.537 0 1 IJAF COc1ccc([C@@H]2Oc3c(CC=C(C)C)c4c(c(O)c3C(=O)[C@@H]2O)C=CC(C)(C)O4)cc1 43023826 ACXXSEDDPWHZAU-GOTSBHOMSA-N 436.504 4.771 0 1 IJAF biogenic COCc1ccc(CN(Cc2nc3ccccc3[nH]2)[C@@H]2CCCc3cccnc32)c(CN)c1 66112314 HTTYROVIMQHHGU-RUZDIDTESA-N 441.579 4.643 0 1 IJAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H](COc3ccc(F)c(C)c3)CCC[C@H]2C)c1 68205305 OITUCHMEBOXSHW-UXHICEINSA-N 436.531 4.733 0 1 IJAF O=C(c1ccc(C(=O)C(F)(F)F)cc1)N1CCOc2ccc(-c3cccnc3)cc2C1 95589611 ISTLXUHHFDHVJV-UHFFFAOYSA-N 426.394 4.528 0 1 IJAF COc1ccc(NC(=O)N2[C@@H]3CNC[C@H]2[C@@H]3c2ccc(/C=C/c3ccccc3)cc2)cc1 100088760 NGIQRYQKCBLMNF-JRSDCUBZSA-N 425.532 4.837 0 1 IJAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](NC(C)C)CC2 143545295 YNFYNSIDVJUEPK-FTJBHMTQSA-N 442.669 4.588 0 1 IJAF COc1ccc(CC(=O)O)cc1-c1cccc2c1CN(C(=O)OCc1ccccc1)CC2 144142497 CMENRDGPMIHXTC-UHFFFAOYSA-N 431.488 4.684 0 1 IJAF CN1Cc2ccc(NC(=O)N[C@@H]3C[C@](C)(C(F)(F)F)Oc4ccccc43)cc2NC1=O 144373763 OFCQSAHGUNDUTK-OXQOHEQNSA-N 434.418 4.630 0 1 IJAF COC(=O)[C@H](C[C@]1(C)C[C@@H]2CC[C@@H]1C[C@@H]2C(C)(C)CCNC(=O)CCC(C)C)C(=O)O 169363407 XFCUISZFGUBJPI-KQHKVODXSA-N 437.621 4.662 0 1 IJAF C[C@H](NC(=O)Cc1ccc(C(=O)O)cc1)c1cc(Cl)ccc1N1C[C@H](C)C[C@@H](C)C1 169372955 KXDYGLVGHGCJCG-ZACQAIPSSA-N 428.960 4.940 0 1 IJAF COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(=O)OC(C)(C)C)CC3)cc12 226055766 UFLCMSVQPCZLPA-UHFFFAOYSA-N 437.515 4.808 0 1 IJAF Nc1n[nH]c2cc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)cc3)ccc12 299823732 TYYAGXCVSKWSLL-UHFFFAOYSA-N 433.320 4.920 0 1 IJAF Cc1ccc(-n2cnnc2SCc2nc3cc(Br)cnc3[nH]2)cc1Cl 586966444 NJGSCMUQQXINBM-UHFFFAOYSA-N 435.738 4.555 0 1 IJAF COc1cc(Br)cc(C=O)c1OCc1nc2ccc(C(F)(F)F)cc2[nH]1 586979963 LFWCQDOARGMRRB-UHFFFAOYSA-N 429.192 4.744 0 1 IJAF COC(=O)c1ccc2nc(COc3ccc4ccccc4c3Br)[nH]c2c1OC 587001568 NTSAJHKKKNSSOO-UHFFFAOYSA-N 441.281 4.853 0 1 IJAF Fc1ccc2nc(Cn3c(-c4cscn4)nc4ccccc43)[nH]c2c1Br 587029788 UEDWXNWUNMNNIB-UHFFFAOYSA-N 428.290 4.986 0 1 IJAF O=C1Nc2cc(Cl)ccc2S[C@H]1Cc1nc2ccc(F)c(Br)c2[nH]1 587042848 NIHUJYPLAQVCET-LBPRGKRZSA-N 426.698 4.773 0 1 IJAF O=C(COc1ccccc1-c1nc2c(F)c(F)c(F)c(F)c2[nH]1)Nc1ccccc1F 587155437 YPUXTMFYHONWLR-UHFFFAOYSA-N 433.336 4.943 0 1 IJAF O=S(=O)(Nc1ccccc1-c1nc2ccc(Br)cc2[nH]1)c1ccc(F)cc1 587171268 NZAMKQKGCHEDDS-UHFFFAOYSA-N 446.301 4.932 0 1 IJAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 587230798 MSZUZHLHMBWDHF-IAGOWNOFSA-N 434.565 4.876 0 1 IJAF CN(C)CCOc1cccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587335538 KBYMPOROKZVWOB-AOYPEHQESA-N 435.495 4.746 0 1 IJAF CCOC(=O)c1[nH]c(C)c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C 587347251 OSTNJVYMELRKGY-BWKNWUBXSA-N 437.467 4.927 0 1 IJAF CCCc1c(O)ccc2c1O[C@](CS(=O)(=O)c1ccccc1)(c1ccccc1)CC2=O 587482275 CRGDSLZRFXWPHE-RUZDIDTESA-N 436.529 4.679 0 1 IJAF C[C@H](Oc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cl)C(=O)O 587541479 FDENILYMXQMPQK-HIDBYJOQSA-N 440.835 4.600 0 1 IJAF O=C(O)c1cncc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)c1 587587330 NPWRISBELLWAIT-WIOPSUGQSA-N 439.423 4.855 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCc3c2cnn3-c2ccccc2)N1 587761724 VDFRLMGJMOFJEF-JLCFBVMHSA-N 426.333 4.888 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CN(C(=O)OCc3ccccc3)CC2)N1 587771761 XQIUTLHDFHTQNM-IVZQSRNASA-N 445.332 4.874 0 1 IJAF COCCCOc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587792416 KXDGTICGNJNWDJ-ZSEKCTLFSA-N 438.337 4.636 0 1 IJAF COC(=O)c1ccc([C@@]2(c3ccccc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)o1 587829855 RJCHMEYICFKAOA-WHEQGISXSA-N 444.300 4.794 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CSC(=S)N1CCCC1 587866833 QGRGKYYEHLKUNK-UHFFFAOYSA-N 443.516 4.722 0 1 IJAF CCOc1cc(CC(C)=O)c(OCC)n1-c1nc(-c2ccc(F)cc2NC(C)=O)cs1 587945642 OXYIGWNEHOMGSJ-UHFFFAOYSA-N 445.516 4.627 0 1 IJAF FC(F)(F)c1cccc2c1[C@@](c1ccccc1)([C@H]1CCCCN1)NCC21CCOCC1 962954606 KXYGVRKBFPWNOT-ZJSXRUAMSA-N 430.514 4.743 0 1 IJAF CCCN1[C@H](C)Cc2ccccc2[C@]12CCN(C(=O)OC(C)(C)C)C[C@@H]2[C@H]1CCOC1 963232023 CCJUMARZSRBYTL-FECNHWASSA-N 428.617 4.832 0 1 IJAF Cc1cc(Cn2cc(C(=O)C(=O)Nc3ccc(Br)cc3)c3ccccc32)on1 1772639304 CCODSZYIVQFIKS-UHFFFAOYSA-N 438.281 4.570 0 1 IJAF Cc1c([C@H](C)[C@@H]2[C@H](O)C[C@H](C)CN2O)ccc2c1C[C@@H]1[C@@H]2CC=C2C[C@H](O)CC[C@]21C 2356848811 PIYKFSBLLKVOPG-SXNNKWQWSA-N 425.613 4.696 0 1 IJAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2ccc(F)cc2)cc1 766995 KIXGVLLQDUBGLQ-ZCYQVOJMSA-N 432.495 4.675 0 1 IJAF Cc1c(C(=O)NCc2ccc(F)cc2)sc2ncn(Cc3ccccc3Cl)c(=O)c12 2911070 MUHLZUZVXZQIFU-UHFFFAOYSA-N 441.915 4.537 0 1 IJAF COc1ccc(CN(Cc2ccc(OC)cc2)C(=O)C[C@@]2(O)CCc3ccccc3C2)cc1 5922935 SXPDMOSAXIIXHD-MUUNZHRXSA-N 445.559 4.543 0 1 IJAF COc1ccc(Cl)cc1N(C)C(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2 9407530 IRCGNGVWTDEYOC-UHFFFAOYSA-N 433.938 4.641 0 1 IJAF CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3occc3C)CC2)cc1 13444612 KUPWVSPABUWQQB-UHFFFAOYSA-N 426.557 4.578 0 1 IJAF COc1ccc(CCNCC[C@H]2CN(Cc3ccccc3)c3ccccc3O2)cc1OC 13780749 NUHIHKCIWRVFEA-QHCPKHFHSA-N 432.564 4.694 0 1 IJAF Oc1ccccc1CCCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 22939411 PAAMYZUEZPKVNY-UHFFFAOYSA-N 430.592 4.749 0 1 IJAF CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3c4ccccc4C[C@H]3O)nc21 26404023 IGBPZQWXZJHJON-RTBURBONSA-N 434.931 4.874 0 1 IJAF Cc1cc(COc2ccc3cc([C@@]4(C)C(=O)NC(=O)N=C4O)ccc3c2)c2ccccc2n1 28470098 HYJDMXKMWHHPTM-UHFFFAOYSA-N 439.471 4.739 0 1 IJAF Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C(C)(C)C)n2C)CC3)no1 28712481 YFWICZORWGKFIF-UHFFFAOYSA-N 439.629 4.659 0 1 IJAF CCCNC[C@H](O)COc1ccc2c(=O)c(-c3ccccc3)c(-c3ccccc3)oc2c1 29563814 AACJRDQBZYMCIZ-NRFANRHFSA-N 429.516 4.866 0 1 IJAF CCc1ccc(-c2ccc(C(=O)N[C@@H](C)C(=O)N[C@H]3CCc4ccccc4C3)cc2)cc1 36425705 YEJRUWIJNCFIQD-SIBVEZHUSA-N 426.560 4.708 0 1 IJAF O=S(=O)(Nc1cccc(-c2c(O)ccc3c2OCO3)c1)c1cc(Cl)ccc1Cl 40918443 IKVWMXQHCYMRQG-UHFFFAOYSA-N 438.288 4.896 0 1 IJAF CC(C)(C)[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)ccc21 43119383 FGDKSWTXAWITSZ-LJQANCHMSA-N 431.891 4.663 0 1 IJAF COc1ccc(NC(=O)[C@H](Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)cc1 45355676 FZYMAUQRNZROJG-JOCHJYFZSA-N 431.517 4.953 0 1 IJAF CCCCCc1nc(-c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2cccc(C)c2)oc1C 82173342 IVPKPHZOVYYJIR-FQEVSTJZSA-N 447.583 4.850 0 1 IJAF Fc1ccc(CN2[C@@H]3CN(CC(F)(F)F)C[C@@H]2C3c2ccc(Br)cc2)cc1 100087858 KNNOPIOACWENFD-QZTJIDSGSA-N 443.282 4.803 0 1 IJAF C#Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N(C)C)nc2c1 145227977 BKVYPGMSWDCQQJ-UHFFFAOYSA-N 439.494 4.681 0 1 IJAF CCOC(=O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc(C)cc3)[nH]c2c1 586948122 DWXVKAUMYDBKEQ-UHFFFAOYSA-N 435.505 4.516 0 1 IJAF COC(=O)c1ccc2[nH]c(-c3noc(C)c3COc3ccccc3Cl)nc2c1OC 587063821 YRKFTNLZGBIVAV-UHFFFAOYSA-N 427.844 4.554 0 1 IJAF CS(=O)(=O)c1ccc2nc(-c3cc(-c4ccco4)n(-c4cccc(Cl)c4)n3)[nH]c2c1 587068140 ICUHLRMEZAFWMH-UHFFFAOYSA-N 438.896 4.733 0 1 IJAF COc1ccc(-c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)c(Cl)n1 587084014 RAVVZICKRBCUNG-UHFFFAOYSA-N 449.319 4.741 0 1 IJAF COC(=O)c1ccnc2[nH]c(-c3ccc(Oc4ccc(F)cc4Br)nc3)nc12 587161472 RKGLOHXHCJYDTB-UHFFFAOYSA-N 443.232 4.500 0 1 IJAF O=S(=O)(Nc1ccsc1-c1nc2cc(F)c(F)c(F)c2[nH]1)c1ccc(F)cc1 587169792 AFQYAGSWSYEUER-UHFFFAOYSA-N 427.404 4.649 0 1 IJAF CC(C)(C)OC(=O)NC1(c2nc3cc(Br)cc(Cl)c3[nH]2)CCC(=O)CC1 587235256 JDODPWODDBMZCB-UHFFFAOYSA-N 442.741 4.842 0 1 IJAF COc1cc2c3c(c1)O[C@](c1ccc4c(c1)OCCO4)(c1ccccc1Cl)[C@@H](C2)C3=O 587420155 OTVDXMANJPSYKM-AVRWGWEMSA-N 434.875 4.811 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1cccc(-c3ccc(S(C)(=O)=O)cc3)n1)CC2=O 587481356 BQKLFAJIAXSAMN-QHCPKHFHSA-N 437.517 4.517 0 1 IJAF Cc1ccc2cc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(N3CCOCC3)nc2c1 587518843 QXNSGBDZAGLCGE-VWLOTQADSA-N 428.532 4.965 0 1 IJAF C[C@@]1(c2ncc(F)cc2Br)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587571910 SFRHTNBRKVBVBC-OXQOHEQNSA-N 430.229 4.566 0 1 IJAF O=C(O)CC[C@]1(c2ccc(Cl)s2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587611984 IBFBDKQMYBHHAZ-WIYYLYMNSA-N 430.865 4.829 0 1 IJAF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(Br)cc1O 587678153 NGDGJHBIODTXRZ-QPFGOUBPSA-N 445.126 4.689 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Br)ccc3c2OCO3)N1 587679125 MCSDJPXUCZVZOC-PWJLMRLQSA-N 443.110 4.703 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1nn2cnnc2c2ccccc12 587860517 ZBNPZEWHLLRMCI-UHFFFAOYSA-N 425.279 4.836 0 1 IJAF COc1ccc([C@]2([C@H]3CCCN3C(=O)OC(C)(C)C)NCCc3cc(C)c(F)cc32)cc1 962299690 PHWZENHXQVDANE-BVAGGSTKSA-N 440.559 4.932 0 1 IJAF CN(C)C(=O)c1ccc2c(c1)[C@]1(C=C(c3ccccc3Cl)Oc3ccccc31)NCC2 962926703 UCIAMSUETKRACG-AREMUKBSSA-N 430.935 4.865 0 1 IJAF O=c1nc(N2CCN(Cc3ccc(Cl)cc3)CC2)sc2ccc(C(F)(F)F)cc12 1772622984 JNGAPGUROCFFQM-UHFFFAOYSA-N 439.890 4.651 0 1 IJAF Cc1ccc2c(c1)nc(CCN1C(=O)c3cccc4cccc(c34)C1=O)n2C1CCOCC1 1857570856 OIENUSAWGRFARA-UHFFFAOYSA-N 439.515 4.688 0 1 IJAF Fc1ccc(/N=c2/c3c4c(ccc3cc3n2CCc2cc5c(cc2-3)OCO5)OCO4)cc1 1857593412 MLJCOAOKJMHIGU-RFBIWTDZSA-N 428.419 4.693 0 1 IJAF CC(C)(Oc1ccc(CCOc2ccc(NC(=O)Nc3ccccc3)cc2)cc1)C(N)=O 1911585240 VJLOACVLEMHBTM-UHFFFAOYSA-N 433.508 4.595 0 1 IJAF COc1ccccc1CN[C@@H]1CC(C)(C)[C@@H]2C[C@](C)(O)CC[C@@]21CCC(=O)N1CCCC1 2356829300 IWVQJGQIGVNUGU-VBWPBTNGSA-N 442.644 4.523 0 1 IJAF COc1ccccc1CNc1nc(-c2cc(OC)c(OC)c(OC)c2)nc2ccccc12 752827 AAFRRQLPYVZCTG-UHFFFAOYSA-N 431.492 4.943 0 1 IJAF C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](NCc1ccccc1)CC1(CCCCC1)O2 5070952 PFYIARWZDSIGKI-YKSBVNFPSA-N 435.612 4.683 0 1 IJAF COc1cc([C@H]2S/C(=C/c3ccccc3)C(=O)N2c2ccccn2)cc(OC)c1OC 5582741 MHKQDHBBJPROAR-WKDXJHLXSA-N 434.517 4.927 0 1 IJAF C[C@@H](C/C=C/c1ccccc1)C[C@H](C)CCCCC[C@H](C(=O)O)[C@@](O)(CC(=O)O)C(=O)O 13368370 DSEOFKAKDCUIFI-YGAFMQNKSA-N 448.556 4.694 0 1 IJAF FC(F)(CNc1cccc2oc(Cc3ccccc3-n3cncn3)nc12)c1ccccn1 28526432 ZSQVHYRZWGNONN-UHFFFAOYSA-N 432.434 4.598 0 1 IJAF CN(C(=O)[C@@H]1CCc2csc3cccc1c23)[C@H]1CC[C@]2(CCCO2)C[C@@H]1N1CCCC1 29553885 MPLOOKCTVWUMQO-FYBXHKAZSA-N 438.637 4.956 0 1 IJAF CCCC[C@@H](CC)C(=O)OC[C@]1(CO)C/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)O1 40866766 XFEWFVQQGALADA-POYKEPLOSA-N 428.447 4.526 0 1 IJAF CCN(CC)[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21 64416990 VQGXMNOHPAXMIN-SFHVURJKSA-N 429.582 4.791 0 1 IJAF C[C@@H](Cc1nc2c(NCc3ccccc3)ncnc2n1C[C@H]1CCCO1)c1ccccc1 82178609 LVPQQQPHRMIPTO-SIKLNZKXSA-N 427.552 4.964 0 1 IJAF COc1ccc(C(=O)N(CC[C@H]2CCCN2C)C/C(C)=C/c2ccc(F)cc2)cc1OC 84604516 YEZCZXHJXOSHDY-WNLUNTPQSA-N 440.559 4.873 0 1 IJAF O=C(C[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)[C@H]1CCCO1 100638895 APMFNPRUTIJTDO-JXALWOEJSA-N 427.585 4.929 0 1 IJAF Cc1c([C@H](c2cccs2)c2c(O)oc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C 104058354 MGZLBNJUFMYFNF-NRFANRHFSA-N 444.512 4.538 0 1 IJAF Cc1nc(C)c(CNc2nc(OC[C@H]3C[C@@H]3c3ccc4ncccc4n3)ncc2C)s1 114805871 QSAKVKNWBJXZLL-SJORKVTESA-N 432.553 4.596 0 1 IJAF O=C(c1c(F)cc(Cl)cc1F)C1CCN(c2nc3cnccc3nc2NC2CC2)CC1 144383966 FGSQKAOOHDQJBL-UHFFFAOYSA-N 443.885 4.630 0 1 IJAF CCCCCCC1=NO[C@H](c2ccccc2)[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 299877370 HCYRQDPDRNMJOF-BAGYTPMASA-N 443.588 4.826 0 1 IJAF COCCCNc1ncc(C(=O)N[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(-c2ccccc2F)n1 299885169 VAWJDMZGTYVVCE-DCTVWTRXSA-N 440.563 4.532 0 1 IJAF CCCCS(=O)(=O)N[C@@H](c1nc2cc(OC(C)C)c(Br)cc2[nH]1)C(C)C 586933655 UYSMMLHFXMZZEZ-QGZVFWFLSA-N 446.411 4.529 0 1 IJAF Cc1cc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c2cc1C 586978335 OSELACTZPGEJBN-ZDUSSCGKSA-N 439.151 4.653 0 1 IJAF CCCn1cnc2cc(-c3nc4cncc(Br)c4[nH]3)cc(Br)c21 587004326 RHGANLJAFUKAKZ-UHFFFAOYSA-N 435.123 4.910 0 1 IJAF O=C(Cc1ccsc1)N1[C@H](c2nc3cc(Br)cnc3[nH]2)C[C@@H]2CCCC[C@@H]21 587026912 NLERXFGAPVGJBV-JQFCIGGWSA-N 445.386 4.857 0 1 IJAF O=C1c2ccc(O)cc2O[C@](CO)(c2ccc(Br)cc2)[C@@H]1c1ccc(F)cc1 587324842 UZLMKPKYAQTRBR-IFMALSPDSA-N 443.268 4.541 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1cccc(S(=O)(=O)CC4CCCCC4)c1)[C@@H](C2)C3=O 587447726 DRIBKKAPQRBYGB-GBXCKJPGSA-N 426.534 4.538 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cccn1S(=O)(=O)c1ccc(C)cc1)CC2=O 587482772 DRCAGDTXFTXOBV-XMMPIXPASA-N 439.533 4.572 0 1 IJAF Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587532250 KBSOWBQFBFIKFE-HHHXNRCGSA-N 426.468 4.738 0 1 IJAF CC(=O)[C@@]1(c2ccc(C(F)(F)F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587550387 VDIQCSMOXKRYFZ-UGKGYDQZSA-N 428.362 4.857 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12c1ccc(F)cc1CCc1ncccc12 587571314 QGUSFNMCSRYGNO-IGKIAQTJSA-N 439.442 4.930 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn3ccc(Br)cc3n2)N1 587677466 AMLXBEBLEVFGLW-XLFHBGCDSA-N 439.126 4.622 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(-n3cncn3)cc2Cl)N1 587692361 GXRNFSWVMLQHGB-WLRWDXFRSA-N 435.728 4.620 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C(F)(F)F)(c2ccc(O)cc2)N1 587704277 IFDYFFXSMNNMGT-YPMLDQLKSA-N 446.238 4.593 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C2=COCC2)(C(F)(F)Br)N1 587704916 LEOLHPDHSANNRI-RTHLEPHNSA-N 441.085 4.610 0 1 IJAF CC1=C[C@@]2(CC(=O)N1Cc1ccccc1)N[C@@H](C)Cc1ccc(F)c(Br)c12 587759483 LGWKKGYMHNQUBH-FPTDNZKUSA-N 429.333 4.654 0 1 IJAF COC(=O)c1ccc2c(c1)CCCC[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587808166 NJNCLLISNZNDNP-XMHCIUCPSA-N 432.333 4.879 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=S)NCc1ccc2c(c1)OCO2 587866540 GCFVBCLJDWWFBI-UHFFFAOYSA-N 449.454 4.619 0 1 IJAF COc1ccc(I)c2c1[C@]1(CC2)c2c(F)cccc2C[C@@H]2CCCN21 963098770 JEULJUCKGOTHGO-QKKBWIMNSA-N 449.307 4.649 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@H]2c1cnn(Cc2ccc(C(F)(F)F)cc2)c1 963612138 SANQOPGKANMORP-FPTDNZKUSA-N 431.458 4.591 0 1 IJAF COc1cc(N(Cc2cccc3ccccc23)CC2CC2)cnc1C(=O)[C@H]1C[C@H]1C(=O)O 1772573089 HXFSJNQMRIHUEG-FCHUYYIVSA-N 430.504 4.563 0 1 IJAF COc1cc(-c2cncc(N[C@H](C)c3cccc(NC(=O)c4ccncc4)c3)n2)ccc1O 1772583185 SGSDAEPNWPSGLB-MRXNPFEDSA-N 441.491 4.678 0 1 IJAF COC(=O)c1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@H](CNCc4ccccn4)C=C3C)[nH]c2c1 2356481878 CPFXLWMILRUXGE-QNWVGRARSA-N 446.595 4.931 0 1 IJAF CC(=O)OC[C@@H]1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(COC(=O)C(C)C)C(=O)O)[C@@H]2CC[C@H]1C3 2356585328 MBXIJWMIPXCEQF-FZPUJETFSA-N 448.600 4.843 0 1 IJAF CCN(CC)C[C@@H]1CCCN(Cc2ccc(CN3CCC[C@H](CN(CC)CC)C3)cc2)C1 13726233 HNMZRDVOOXKDAF-HNRBIFIRSA-N 442.736 4.794 0 1 IJAF O=C1c2ccccc2[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@@H]2c2ccc(-c3ccc(Cl)cc3)cc21 29204292 RBIUYHJGRUEIPU-LNRXMEIDSA-N 432.859 4.834 0 1 IJAF Nc1ccccc1NC(=O)/C=C/c1ccc(NCc2ccc(OC(F)(F)F)cc2)nc1 36338691 DUADVYLZXJEIGZ-XYOKQWHBSA-N 428.414 4.826 0 1 IJAF CCCN(CCCCn1ccc2cccc(F)c21)[C@@H]1COc2c(F)ccc(C(N)=O)c2C1 40409461 BJKBVFNZRMPFPS-SFHVURJKSA-N 441.522 4.514 0 1 IJAF in-vitro O=S(=O)(NC[C@@H](c1ccccc1)N1CCCCCC1)c1ccc(C(F)(F)F)cc1 58487686 XISHQUZWDQCLCK-FQEVSTJZSA-N 426.504 4.601 0 1 IJAF COc1cc(-c2nc(Cc3ccc4cn[nH]c4c3)c3ccccc3n2)cc(OC)c1OC 58590731 PWAWCPCMMZVLGM-UHFFFAOYSA-N 426.476 4.790 0 1 IJAF CC(C)CNc1ncnc2c1nc(-c1ccsc1)n2CCCCOC(=O)C(F)(F)F 82177976 MBGSVXJLEKSUGY-UHFFFAOYSA-N 441.479 4.508 0 1 IJAF Cn1c2c(c3cc(S(=O)(=O)c4csc5ccccc45)cc(F)c31)[C@H]1CC[C@@H](C2)N1 96175301 JLVIWUPZBQHIEA-YVEFUNNKSA-N 426.538 4.714 0 1 IJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2ccoc2)C1 114099922 RTVCECZLTVLDLE-HXUWFJFHSA-N 446.975 4.601 0 1 IJAF COc1ccc(F)c(OC)c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 167870556 QOSKJOLEGJZPDC-GJZGRUSLSA-N 431.357 4.553 0 1 IJAF CCc1nn(Cc2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2)c(CC)c1CC(=O)O 169704027 YZOURIMKMSAAHY-UHFFFAOYSA-N 443.906 4.728 0 1 IJAF CCOc1cc([C@H]2N[C@@H](c3ccc(O)c(OCC)c3)[C@@H]3CC(C)C[C@@H]2C3=O)ccc1O 195521016 JSAOKNDKASPRJT-KJMRRIRBSA-N 425.525 4.512 0 1 IJAF Cc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccc(F)cc4)cn3)c2)ccn1 215992495 CHEAXMFRMQDNIT-UHFFFAOYSA-N 430.443 4.611 0 1 IJAF in-vitro COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(NC#N)n([C@H](C)c3ccccn3)c12 231363723 PJSVTZAEFUMJQI-CQSZACIVSA-N 439.479 4.762 0 1 IJAF CN(C)CCCn1c(/C=C/c2ccccc2Br)nc2cc(Cl)ccc2c1=O 299860903 JWDWJQJFFDUJAZ-DHZHZOJOSA-N 446.776 4.935 0 1 IJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1cccc(F)c1 299887195 YKMOIOVLUWQHCQ-KXLLWLFFSA-N 441.499 4.765 0 1 IJAF O=C1c2ccccc2-c2cc(-c3ccc(N4CCOCC4)c(F)c3)nc3ccc(O)c1c23 586985452 DCPJBBORGMCZNJ-UHFFFAOYSA-N 426.447 4.795 0 1 IJAF O=C(O)c1cc(F)cc2nc(-c3ccc(=O)n(Cc4ccc(Cl)cc4Cl)c3)[nH]c12 587054844 IMDXMIXXCAYOLR-UHFFFAOYSA-N 432.238 4.584 0 1 IJAF Clc1ccc(-c2nnc(CCc3nc4c(Br)cnc(Cl)c4[nH]3)o2)cc1 587077424 XNPHBQHLPPQGPH-UHFFFAOYSA-N 439.100 4.862 0 1 IJAF CCCCNS(=O)(=O)c1ccc2nc(-c3cccc(Nc4ccc(O)cc4)c3)[nH]c2c1 587242686 PJMCYQSMJBXEAE-UHFFFAOYSA-N 436.537 4.758 0 1 IJAF CCOC(=O)Cc1nc2c(oc3ccccc32)c(-c2cccc(OC)c2)c1CC(=O)OCC 587363725 SZFWRMDBQPYOEI-UHFFFAOYSA-N 447.487 4.868 0 1 IJAF CCC[C@]1([C@@H](Cc2cccc(OC)c2)C(=O)OCC)CC(=O)c2cc(C)cc(N)c2O1 587403772 QOMUNJSYAQDWOQ-NBGIEHNGSA-N 425.525 4.512 0 1 IJAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@]4(C)[C@H]3CC[C@]12C 587561823 MINCENHFSPKZAN-BCMNQVDUSA-N 433.552 4.823 0 1 IJAF CC(C)(C)OC(=O)Nc1cccnc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577646 LDFFRDBNQPEQPD-XMSQKQJNSA-N 434.448 4.837 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12CCN(c1nc3ccccc3o1)CC2 587581316 GWSSPRGJSMPUEW-OAQYLSRUSA-N 428.444 4.534 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc3c(cc2Br)OCO3)N1 587677862 IVGQNRXTRXFPMO-RBHXEPJQSA-N 443.110 4.703 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H](C)n1nc(C)c(Cl)c1C 587861436 PTMNDSRHOKVIJZ-LBPRGKRZSA-N 426.826 4.946 0 1 IJAF O=c1cc(-c2ccccc2OCc2ccc(-c3cn[nH]c3)cc2)ccn1[C@H]1CCCC[C@@H]1O 653695850 YDQMTGWZTXULCO-DQEYMECFSA-N 441.531 4.960 0 1 IJAF Brc1ccc2c(c1)[C@](c1cccnc1)(c1ccc3c(c1)CCO3)NC1(CC1)C2 961613237 HIYACCVEEQRFTL-XMMPIXPASA-N 433.349 4.749 0 1 IJAF CN(CC[C@]1(C)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21)C(=O)OC(C)(C)C 962643251 PWQPIBGYBKRPSQ-WNCULLNHSA-N 435.612 4.906 0 1 IJAF Cc1ccc2[nH]cc([C@]3(C(F)(F)F)N[C@@H](C(=O)C(F)(F)F)Cc4ccccc43)c2c1 962729902 KZEMPVLTYNJWNQ-IEBWSBKVSA-N 426.360 4.928 0 1 IJAF Cc1c([C@@]2(C)NCCc3c2c(C(C)C)nn3C)cnc2cc(-c3ccc(Cl)cc3)nn12 962918419 IQKAPAMPHRPYGT-XMMPIXPASA-N 434.975 4.624 0 1 IJAF COc1cc(N(CC2CC2)c2ccc(F)c3ccccc23)cnc1C(=O)[C@H]1C[C@H]1C(=O)O 1772636726 WTRVUWXJDQYQJK-RBUKOAKNSA-N 434.467 4.834 0 1 IJAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@H]1[C@H]2C 2356746809 RQNNMTDEYONKMC-AITUXJOYSA-N 430.629 4.973 0 1 IJAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](C)c1ccc(F)cc1 790780 CBPRSZDEGVKQKX-XKRYAXTKSA-N 430.564 4.536 0 1 IJAF CC(C)CCN1CC(=O)N2C[C@H](c3ccccc3Cl)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2120399 YERCQOBOJFQDQM-NIYFSFCBSA-N 449.982 4.899 0 1 IJAF biogenic O=S(=O)(Nc1ccc(Br)cc1)c1ccc2[nH]c(-c3ccccc3)nc2c1 2468004 FXEDFZWVCUAWEQ-UHFFFAOYSA-N 428.311 4.793 0 1 IJAF O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(S(=O)(=O)NC2CCCC2)ccc1F 3024303 COIGKRMQVNURRO-UHFFFAOYSA-N 431.316 4.606 0 1 IJAF CCCCC(=O)N1CCC(CNc2nc3c(s2)CCOc2ccc(OC)cc2-3)CC1 26490444 CFYUCXPRELDJBO-UHFFFAOYSA-N 429.586 4.594 0 1 IJAF CCN(CC)C(=O)c1ccc([C@H](c2ccccc2)N2CCN(c3ccc(O)cc3)CC2)cc1 28761792 PDNYLAOTRZGNIQ-MHZLTWQESA-N 443.591 4.786 0 1 IJAF COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc(OCC=C(C)C)c(OC)c2)ccc1O 38991444 AEUNPKMMYWMUQF-WHBJXLRSSA-N 426.509 4.830 0 1 IJAF O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccccc2C(F)(F)F)CC1 40933073 NOCUMXWDXPREBX-UHFFFAOYSA-N 439.286 4.523 0 1 IJAF COc1cc(-c2ccc3nnc(-c4cccc(OC(F)(F)F)c4)n3c2)cc(OC)c1OC 82082295 BRRZVBBLMWRNKP-UHFFFAOYSA-N 445.397 4.988 0 1 IJAF O=C(Nc1ccccc1)Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12 118396195 CDIBLDMRAYKSQO-HXUWFJFHSA-N 434.450 4.993 0 1 IJAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCCN4CCCCC4)cc3)oc2c1 169166304 DRXUSQQSZNFHBK-SFHVURJKSA-N 446.551 4.610 0 1 IJAF CC(C)(C)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2CCC2CCCCC2)c1 169707068 LHUYEYVQXCKPOZ-HXUWFJFHSA-N 436.600 4.893 0 1 IJAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OCCc4ccccc4)c3)C2)cc1 169709775 BBMOIULNBRBSOV-RXFWQSSRSA-N 445.563 4.558 0 1 IJAF Cc1ccc(C(=O)COC(=O)c2ccc(-n3c(O)c4c(c3O)[C@H]3C=C[C@@H]4C3)cc2)cc1C 169718842 RJCAJWHHPQVWLH-KDURUIRLSA-N 429.472 4.686 0 1 IJAF C[C@H]1C[C@H](C)CN(c2cccc(Nc3cc(-c4cccc(C(=O)O)c4)nn4ccnc34)n2)C1 207331752 JEKVBIICSGMOBA-IRXDYDNUSA-N 442.523 4.715 0 1 IJAF C[C@H](C1=NC[C@H](C)CC1=O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 255194855 AMBQASAUQJDWKU-FYZSWRNMSA-N 427.629 4.871 0 1 IJAF Cc1cc(N(C)C)nc(N[C@H]2CC[C@@H](CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)n1 261191425 ZHTHPOGVZDEGHR-UJKQEGAGSA-N 436.387 4.559 0 1 IJAF O=C(O)CSc1ncccc1-c1nc2c(C(F)(F)F)cc(Br)cc2[nH]1 586967423 WTUGHCXVONDAOW-UHFFFAOYSA-N 432.221 4.583 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@H]2c3c(nc4ccc(O)c5c4c3-c3ccccc3C5=O)C[C@H]21 586987799 GMWFHWAWSCXVHQ-CRAIPNDOSA-N 428.488 4.801 0 1 IJAF C[C@H](c1nc2ccc(OCCN(C)C)cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587129497 LMVIVFSMJOCCRW-SECBINFHSA-N 433.837 4.838 0 1 IJAF O=C1C[C@@H](c2nc3cc(Cl)cc(Br)c3[nH]2)CN1Cc1ccc(F)cc1F 587151352 YPMGWZUCQBDJQC-SNVBAGLBSA-N 440.675 4.773 0 1 IJAF CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1[C@]1(C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587333294 CFGUJSNTSHSFGX-NQOWGVLHSA-N 439.483 4.801 0 1 IJAF O=C1C[C@H](c2c(I)ccnc2Cl)Oc2c1ccc1c2CCCC1 587507827 SVCGOQAHLMTFOV-OAHLLOKOSA-N 439.680 4.925 0 1 IJAF Nc1ccc(Cl)cc1[C@@]1(c2ccc[nH]2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587545091 GPEWHHMYHYVSBL-QPPBQGQZSA-N 432.863 4.861 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(Br)=COc1ccccc12 587546740 XKNFSCGXWVZMAI-UGKGYDQZSA-N 437.245 4.878 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(F)cc1)[C@H]1CC[C@@H](C(=O)O)C1 587568521 DULQOTRNASQKMP-CMYCXHCRSA-N 448.446 4.889 0 1 IJAF O=C(O)c1cccc2c1-c1ccccc1[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610800 ROOFRZQLDMNLQE-KCWPFWIISA-N 436.419 4.976 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Cl)cccc2N2CCOCC2)N1 587694733 QLLFJQVQNIOBTC-FKIZINRSSA-N 439.756 4.702 0 1 IJAF COc1cc(C[C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OC 587810010 WCHBCGOLJCEVFX-QKVFXAPYSA-N 438.337 4.606 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@H]1CCCN(c2ncccn2)C1 587860329 TZDMQYDWPMGPMD-AWEZNQCLSA-N 446.338 4.602 0 1 IJAF CC(=O)c1ccc2c(c1)[C@](C)(CCc1ccco1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962636107 OZNCDQIRCKXFPE-RDPSFJRHSA-N 427.497 4.577 0 1 IJAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@](C)(C/C(N)=C(\C)CC)N2C(=O)OC(C)(C)C 962701610 CMUHQGOFFAKWGP-FJNQGDNZSA-N 446.563 4.725 0 1 IJAF CN(CCOc1ccc([C@H]2NCCc3c(Cl)cc(Cl)cc32)cc1)c1cnccn1 963126273 WGWOOEFZNOGUEI-JOCHJYFZSA-N 429.351 4.534 0 1 IJAF CCc1ccc(-c2n[nH]cc2[C@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963188109 LSBDNUIYBMZAOW-OXQOHEQNSA-N 449.860 5.000 0 1 IJAF CCC[C@@H](C)COc1ccc([C@@H](NC(=O)Cc2c(C)cc(C)cc2C)C(=O)OC)cc1 1772612389 RONZALVBHBEMOL-CRICUBBOSA-N 425.569 5.000 0 1 IJAF C=CC(=O)N1CC[C@H](n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(NC)ncnc32)C1 1857573064 KSJXHYQHYJPCLP-INIZCTEOSA-N 447.564 4.631 0 1 IJAF O=C(O)CCC(=O)N(C1CC1)[C@@H]1c2ccccc2N(C(=O)OCc2ccccc2)[C@@H]2CC[C@H]12 1857643995 KBWMVRCDIQNGHO-NIRIFSCTSA-N 448.519 4.519 0 1 IJAF CC(C)=CCc1c2c(c(CO)c3c1O[C@@H](c1c(O)cccc1O)CC3=O)C=CC(C)(C)O2 2356568535 DETUPEBINBOYIC-OAQYLSRUSA-N 436.504 4.990 0 1 IJAF C[C@@H](C=C[C@@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)(C)O 2356680339 DSFNMFGLNNWFML-NESQXZTDSA-N 446.672 4.611 0 1 IJAF CC=C[C@@H]1O[C@H]([C@H](O)C=CC=CC[C@H](C)C=C(C)C=C[C@@H]2CC=CC(=O)O2)C[C@@H](O)[C@@H]1C 2356715394 JERLXLTXWGZZDN-OPDRTAFHSA-N 442.596 4.591 0 1 IJAF C=Cc1ccc(Cn2c(C)c(C(=O)NCc3ccccc3C(F)(F)F)sc2=O)cc1 61896776 RSDDNYUNSKCJFO-UHFFFAOYSA-N 432.467 4.858 0 3 IJAF O=C(NC1CCCCC1)[C@@H](C1CC1)n1c(=O)c(-c2cc3ccccc3[nH]2)nc2ccccc21 95570625 FVNMLLHLTHAGNS-RUZDIDTESA-N 440.547 4.945 0 3 IJAF CN(C)C(=O)c1ccc(CN2C(=O)COCc3cc(-c4cc5ccccc5o4)ccc32)cc1 205228911 BYYCHLIPFRYATD-UHFFFAOYSA-N 440.499 4.865 0 3 IJAF CCOc1ccccc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCc1ccc(F)cc1 766979 ZJAJVBMXHAIRIS-UKILVPOCSA-N 432.495 4.675 0 1 IJAF Cc1cccc(CCO)c1NC(=O)c1ccc2nc(NC(=O)OC(C)(C)C)sc2c1 13533844 HIKCPNQOUBUZQA-UHFFFAOYSA-N 427.526 4.739 0 1 IJAF COc1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c(C(F)(F)F)n1 40861974 IDSWSQWOLYVBMH-UHFFFAOYSA-N 444.442 4.507 0 1 IJAF O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1cnc2ncc(Cl)cc2c1 40976071 GUXZMJXQQKUUOL-UHFFFAOYSA-N 432.242 4.697 0 1 IJAF CN1C(=O)CCCCCCCCC(=O)OC[C@@H]2[C@@H](C[C@@H]3CC[C@H]2N3C)c2ccc1cc2 58562949 DBPGONCPPLDYIH-CJRSTVEYSA-N 426.601 4.893 0 1 IJAF COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1ccccc1 84617654 YVAZVUOWPQLLBX-UHFFFAOYSA-N 433.942 4.609 0 1 IJAF CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1 95572219 GDLQCOGSRCDHHZ-DEOSSOPVSA-N 426.988 4.820 0 1 IJAF Cc1cc(C)c(CC(=O)OC2=C(c3cc(C)ccc3C)C(=O)NC23CCC(=O)CC3)c(C)c1 103220645 ZVWLMJCJGFYKRS-UHFFFAOYSA-N 445.559 4.737 0 1 IJAF CC(=O)O[C@H]1C[C@H]2[C@@](C)(CC[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@@H]2CC=C3CO[C@@H](O)[C@@H]3[C@@]12C 138271727 PJFYESSBDHDABR-KFECHNPESA-N 444.612 4.667 0 1 IJAF COc1c([C@H](C)Nc2ncnc(N)c2C#N)cc(Cl)c(Cl)c1-c1cncc(F)c1 149129512 LJTZOOFUAOYIJE-VIFPVBQESA-N 433.274 4.620 0 1 IJAF C[C@H](NC(=O)C1(C)CC1)c1ccc(O[C@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1 169709473 GSIMORZOJVIGMW-YJBOKZPZSA-N 433.474 4.735 0 1 IJAF COc1ccc(-c2cc(C(N)=O)nc3cc([C@H](C)Cc4cnc(C)nc4)ccc23)c(F)c1 205643725 GOJDHJGOUFNSSC-CQSZACIVSA-N 430.483 4.593 0 1 IJAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3ccc4ncccc4c3[nH]2)ccc1Cl 586962913 CCATWSCQIVBXBS-UHFFFAOYSA-N 448.939 4.896 0 1 IJAF FC(F)(F)c1ncc2nc(-c3cc(Br)cnc3NCc3ccccc3)nc-2[nH]1 586999650 DURMRRMFAUMXTH-UHFFFAOYSA-N 449.234 4.760 0 1 IJAF COc1ccc(NS(=O)(=O)c2ccc3[nH]c(-c4cc5c(s4)CCC5)nc3c2)cc1 587037143 SKPGVTIOSXHGPD-UHFFFAOYSA-N 425.535 4.590 0 1 IJAF Fc1ccc(-c2cn3c(Cc4nc5c(F)cnc(Br)c5[nH]4)csc3n2)cc1 587166406 RSPUHZXRBKFBKS-UHFFFAOYSA-N 446.280 4.966 0 1 IJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc([C@@H]3Cc4cc(F)ccc4O3)[nH]c2c1 587173899 KTQPJQASUSMMQT-FQEVSTJZSA-N 443.887 4.832 0 1 IJAF CCC[C@@H](c1nc2cnnc(O)c2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199574 KNXDGUMJTDMRJR-NRFANRHFSA-N 443.507 4.781 0 1 IJAF C[C@@]1(CC(=O)Nc2cccnc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587327405 GAVJALBEAOFXDT-REWPJTCUSA-N 440.858 4.726 0 1 IJAF CC(=O)NCc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)s1 587375254 LTTPDOHKUPKBJR-JTHBVZDNSA-N 425.481 4.503 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](CC(=O)OCC)(c1ccccc1Br)CC2=O 587456116 KVAJDYJGWQNPNI-QFIPXVFZSA-N 447.325 4.921 0 1 IJAF CCCc1c(O)ccc2c1O[C@H]([C@@H](CNC(=O)OC(C)(C)C)CC1CCOCC1)CC2=O 587471844 VJVPZLVEAJPONL-VGSWGCGISA-N 447.572 4.636 0 1 IJAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)Nc1cc(Cl)c(Br)cc12 587498677 PDENRFQCNWHAGC-HXUWFJFHSA-N 432.701 4.794 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1c(Cl)ccc(Cl)c12 587552167 OAQQMTNWZORCMK-IIBYNOLFSA-N 428.227 4.508 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(O)cc(Br)cc1F 587557303 MNDJRMOFQLEPFW-FXAWDEMLSA-N 431.213 4.702 0 1 IJAF CCOC(=O)C[C@@]1(Cc2cccc(C)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587593011 BQUVTHSCYPMPHT-ZEQKJWHPSA-N 432.472 4.597 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(Br)=COc1ccccc12 587680383 ISTMAMSJMWJXTA-YPMLDQLKSA-N 439.122 4.995 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(C(F)(F)F)nc3sccn23)N1 587723398 WOXLZDTVXHJBEL-JMCQJSRRSA-N 434.256 4.940 0 1 IJAF Cc1cc2oc(N)c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(=O)c2cc1C 587745899 KQKBAEFOKMFJPC-NSPYISDASA-N 431.305 4.517 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2ccco2)(c2ccccn2)N1 587772405 NSXCNDNHEFEVHH-YEJXKQKISA-N 429.289 4.627 0 1 IJAF COc1ccc(-c2n[nH]cc2[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587802545 MRRYWBZLYNJUSR-WIUDPPPLSA-N 446.320 4.619 0 1 IJAF CCCCOC(=O)C1=C[C@@]2(CC(C)(C)O1)N[C@@H](C)Cc1cc(Br)c(F)cc12 587834381 RBIQHRIYZCNGPN-ZSEKCTLFSA-N 440.353 4.744 0 1 IJAF CCS(=O)(=O)c1ccc(Cl)cc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587848785 IUZHCVLDHZVRRY-MLCYQJTMSA-N 446.769 4.659 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H](C)Oc1ccc2c(c1)CCC2 587867657 MDAGBHJLLRAUFB-ZDUSSCGKSA-N 431.414 4.569 0 1 IJAF CSc1ccc([C@]2(C3CCC3)N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1 962642828 RFRDCVMZXNVYQX-FPOVZHCZSA-N 437.483 4.950 0 1 IJAF CCn1c(=O)cc(C2CCC(O)CC2)c2cc(C(=O)N(C)c3ccc(Cl)cc3)ccc21 1857564666 ZETWERLLPGUGIV-UHFFFAOYSA-N 438.955 4.970 0 1 IJAF CC[C@@H]1C=C[C@H](c2cc[nH]c2)[C@@H]([C@H](CC(=O)CCc2ccc(O)c(OC)c2)OC(C)=O)C1 2356360668 LGXLXUYPOPORDV-FHJKJHCTSA-N 439.552 4.939 0 1 IJAF C[C@@H]([C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@]5(C)COCN(C)[C@H]5CC[C@@]45C[C@]35CC[C@]12C)N(C)C 2356598135 GGYRCIQGXDJUPI-ZDWLGWLOSA-N 444.704 4.615 0 1 IJAF CCC[C@H](CC(=O)O)c1c2c(c(OC(C)=O)c3c1O[C@@H](C)[C@@H](C)C3=O)C=CC(C)(C)O2 14557657 ZFZNPTWZVSMXSK-VNHYZAJKSA-N 430.497 4.754 0 1 IJAF biogenic CN(c1cccnc1-c1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc1)S(C)(=O)=O 38149548 HRBRCSKTQVXFPJ-UHFFFAOYSA-N 437.565 4.694 0 1 IJAF O=C(Nc1ccccc1C(=O)O)c1cc(O)c(Br)c(Oc2ccccc2)c1 40424710 KOKRWKUHMXWOBY-UHFFFAOYSA-N 428.238 4.898 0 1 IJAF O=c1c(Cc2ccc(Cl)cc2)nnc2scc(-c3ccc(Br)cc3)n12 64453981 NMJFTKZFPKZRSL-UHFFFAOYSA-N 432.730 4.825 0 1 IJAF COc1ccc(Oc2nc(NCc3cccc(F)c3)nc(N3C[C@@H](C)C[C@H](C)C3)n2)cc1 82066844 IHJMSUVXFCXJHV-IRXDYDNUSA-N 437.519 4.906 0 1 IJAF CCCCNC(=O)[C@@H]1C[C@H](OCCCC)CN1C(=O)c1cccc(Oc2ccccc2)c1 82198768 AHHFCYGGIUMMAC-ZEQRLZLVSA-N 438.568 4.795 0 1 IJAF CCCOc1c2c(cc3c1/C(=C/CC(C)C)C=C(C(=O)OCC)O3)O[C@H](C(C)(C)O)C2 85595054 SOBGBCFVXHCSQK-DCINASHKSA-N 430.541 4.819 0 1 IJAF biogenic,in-vitro O=C(Cc1ccc(Cl)cc1)NC(NC(=O)Cc1ccc(Cl)cc1)c1ccccc1F 95575285 RCLGPFNCFGXRAT-UHFFFAOYSA-N 445.321 4.849 0 1 IJAF O=c1oc2cc(OS(=O)(=O)c3ccc(C(F)(F)F)cc3)ccc2c2c1CCCCC2 103230002 YDGSABSMCCLLDX-UHFFFAOYSA-N 438.423 4.848 0 1 IJAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@@H]1CCCN(Cc2ccccc2)C1 201106366 GLDIIECFBFXLIC-LQCMOVKCSA-N 432.608 4.745 0 1 IJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc([C@@H]3C[C@@H](O)c4ccccc43)[nH]c2c1 586900213 APJUWGHYMAYPCC-IIBYNOLFSA-N 439.924 4.586 0 1 IJAF CC(=O)N[C@H](CSCc1ccccc1)c1nc2cc(Br)c(F)c(F)c2[nH]1 586973109 NVOUKUNHDOOINK-CQSZACIVSA-N 440.313 4.714 0 1 IJAF COC(=O)c1cc(Cl)c2[nH]c(/C=C/c3cc4c(cc3Br)OCO4)nc2c1 586998402 IOVVQQJRSLAJRS-NSCUHMNNSA-N 435.661 4.665 0 1 IJAF COc1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc(OC)c1OC 587355577 YNEFFYRMUIRLKW-WIOPSUGQSA-N 438.451 4.831 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(N3CCOCC3)cc1Br)CC2=O 587457385 XWISBYUYHXKHQW-OAQYLSRUSA-N 446.341 4.650 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](c1ccc3nc(NC(=O)OC)[nH]c3c1)(C1CC1)CC2=O 587484998 PFKATJULELAXMK-XMMPIXPASA-N 435.480 4.670 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(Br)cc(F)c1O 587557598 NPHRRXNFAPYWCE-OXJNMPFZSA-N 431.213 4.702 0 1 IJAF CCOCCOCc1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 587778860 RDKPZYWMPDTOAR-UHFFFAOYSA-N 425.382 4.526 0 1 IJAF CCOC(=O)Cc1cccc(CC[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587795397 IUDKNHCCOFUICF-SZNDQCEHSA-N 434.349 4.902 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ccc(C(=O)O)c(O)c3)o2)N1 587831071 VRPNYZVKBCOLLO-WVDJIFEKSA-N 446.272 4.876 0 1 IJAF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(OC)cc1SC 587848999 YLBXMJRPHJVNMX-OVWNDWIMSA-N 426.351 4.951 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](/C(Br)=C\Nc2nccs2)N1 587852777 ITSZJTPOXYBQSQ-NEAIVSBISA-N 447.171 4.968 0 1 IJAF C[C@@]1(c2cccc(OC(F)(F)F)c2F)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962972175 UEUSAQZBLGOBGV-DIFFPNOSSA-N 439.739 4.518 0 1 IJAF COc1ccc2c(c1)CC[C@@H](Cc1cc[n+](Cc3cccc(Cl)c3)cc1C(C)=O)C2=O 1857538086 WMDZFQSWUOFIIT-NRFANRHFSA-N 434.943 4.875 0 1 IJAF C[C@H](Oc1cc(-c2cccc(N3CCNCC3)c2)cnc1N)c1cc(F)ccc1Cl 1857553502 FGLXXDYNGCFGIO-HNNXBMFYSA-N 426.923 4.673 0 1 IJAF CC1(C)[C@@H](O)c2c(ccc(Oc3cc(F)cc(Cl)c3)c2Br)S1(=O)=O 1857759886 DTFNAEDFDOYSRL-HNNXBMFYSA-N 435.698 4.633 0 1 IJAF CC(C)C=CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC(=O)[C@]4(C)[C@H]3CC[C@@]21C 2356785661 ALXNXYWEOUSLIS-UYKFUJKBSA-N 432.645 4.509 0 1 IJAF COc1ccc2cc3cc(C(=O)NCCCN4CCc5ccccc5C4)sc3nc2c1 8682882 LCIDRWKZDUPVQB-UHFFFAOYSA-N 431.561 4.636 0 3 IJAF C=Cc1ccc(Cn2c(C)c(C(=O)NCc3cccc(C(F)(F)F)c3)sc2=O)cc1 61895963 GUSVZZHVVBJCHR-UHFFFAOYSA-N 432.467 4.858 0 3 IJAF COC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)N(C(=O)c2ccccc2)[C@@H]1c1ccccc1 95569021 PGLRJCDNTQGSCX-ZEQKJWHPSA-N 445.540 4.813 0 3 IJAF O=C(c1[nH]c(C(F)(F)F)nc1-c1ccccc1)N1CCCN(Cc2ccc(F)cc2)CC1 169304473 KPPKYWUAWCXMEB-UHFFFAOYSA-N 446.448 4.583 0 3 IJAF CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4ccncc4)c3)o2)c1 13611331 QFOCOODPWRLBNO-UHFFFAOYSA-N 435.505 4.949 0 1 IJAF Cc1ccc(S(=O)(=O)c2ccc([C@@H](C)N3CCN(C4CCCCC4)CC3)cc2)cc1 26376238 AZBTYTBTYGPQFW-OAQYLSRUSA-N 426.626 4.839 0 1 IJAF CCCCOC(=O)n1c2cc(C(F)(F)F)ccc2c2oc(C(=O)N3CCOCC3)cc21 26381844 TUYPIGUPJWLEDI-UHFFFAOYSA-N 438.402 4.664 0 1 IJAF CCc1cc(OCc2ccc(-c3ccc(OC)cc3-c3nnn[nH]3)cc2)c2c(n1)CCCC2 26577453 IESGAEKHJLQYRM-UHFFFAOYSA-N 441.535 4.958 0 1 IJAF COc1c2c(c(CC=C(C)C)c3c1C(=O)[C@H](O)[C@@H](c1ccc(O)cc1)O3)OC(C)(C)C=C2 39144622 JTKUYJUDAWUVIH-FCHUYYIVSA-N 436.504 4.771 0 1 IJAF biogenic,in-vitro CC(C)(C)NC[C@@H](O)COc1cc(Cl)c(-c2ncc(C(F)(F)F)[nH]2)c(Cl)c1 39241339 YNRDFRUTWMFCTH-SECBINFHSA-N 426.266 4.530 0 1 IJAF CC(C)[C@H](CO)Nc1nc(Nc2ccc(-c3cccnc3)cc2)c2ncn(C(C)C)c2n1 40914362 UZOUSZKUBACECL-FQEVSTJZSA-N 431.544 4.642 0 1 IJAF Cc1cccc(F)c1Oc1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccccc1 64527037 OBVYEGBPRFXGIK-UHFFFAOYSA-N 429.495 4.916 0 1 IJAF CCCCN(C)C(=O)Cn1c2nc3ccccc3c(C)c2c(=O)n1-c1ccc(Cl)cc1 73170170 WJESTVRVMMFKFK-UHFFFAOYSA-N 436.943 4.561 0 1 IJAF CC[C@@H](C)CNC(=O)c1ccnc(-c2cccc(CN3CCC(N4CCCC4)CC3)c2)c1 206766873 NQEBOUWYZPAKSA-OAQYLSRUSA-N 434.628 4.585 0 1 IJAF O=C(NCC1(c2ccc(Cl)nc2)CCC(F)(F)CC1)[C@H]1CCCc2ncsc21 223926727 JNESFIKVNXBWSS-AWEZNQCLSA-N 425.932 4.875 0 1 IJAF CCN(CCCCN1CC[C@H]2CCCC[C@@H]2C1)S(=O)(=O)c1cccc2cccnc12 254100313 AWWHYCGNIZANRQ-IFMALSPDSA-N 429.630 4.538 0 1 IJAF COc1cc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2cc1C 586962229 WAUHZRYYMFYQEF-HBGVWJBISA-N 425.554 4.574 0 1 IJAF CCC[C@]1(CNC(=O)OC(C)(C)C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336242 MNARINTZKMJOOJ-HYBUGGRVSA-N 429.488 4.954 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(CC3(CCNCC3)Oc3ccccc32)[C@@H]1c1ccc(F)cc1 587352804 XWMKEUQRSRMTOL-SHQCIBLASA-N 445.490 4.690 0 1 IJAF COc1cc2c3c(c1)O[C@]1(c4cc(N)ccc4-c4ccc(Br)cc41)[C@@H](C2)C3=O 587416878 HCBQRYWEJOFLBB-WMZHIEFXSA-N 434.289 4.712 0 1 IJAF CC(=O)N1CCC([C@]2(c3ccc(F)cc3F)CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587506088 OWGVULHSVCLRAQ-SANMLTNESA-N 439.502 4.963 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(=O)NC2CCCCCCC2)N1 587746937 JLILLTLTEXLPNU-SPLOXXLWSA-N 425.386 4.957 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccn2-c2ccccc2C(=O)O)N1 587754853 NHTDUJRNDQDPRI-ODXCJYRJSA-N 429.289 4.701 0 1 IJAF Cc1ccccc1C(=O)N1CCC2(CC1)N[C@@H](C)Cc1cc(Br)c(F)cc12 587765729 DCKUXOVTWOBRMH-HNNXBMFYSA-N 431.349 4.562 0 1 IJAF COc1ccc(-c2ccc(CCC(=O)O)n2-c2cnc(Cc3ccc(F)cc3)nc2)cc1 587946652 LXYHQOHNOCHRLG-UHFFFAOYSA-N 431.467 4.690 0 1 IJAF COc1ccc(I)c2c1[C@]1(CC2)c2c(F)cccc2C[C@H]2CCCN21 963098777 JEULJUCKGOTHGO-SZNDQCEHSA-N 449.307 4.649 0 1 IJAF Cc1cc(C)cc(COc2ccc(N(CCN)C(=O)c3cccnc3C(F)(F)F)cc2)c1 1772584864 WXROTQPHBKNNDK-UHFFFAOYSA-N 443.469 4.902 0 1 IJAF CCCCn1cc(-c2ccc(NC(=O)N=c3cc(C(C)(C)C)o[nH]3)cc2)c2c(N)ncnc21 1857550050 HVCLESPOTQVFGN-UHFFFAOYSA-N 447.543 4.832 0 1 IJAF O=C(CC(=O)Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1)Nc1cccc(Cl)c1 1857563036 LPZGJFHWSLCJKH-CSKARUKUSA-N 431.883 4.749 0 1 IJAF O[C@H]1CN[C@H](COCCCCCCCC/C=C/c2ccc(Oc3ccccc3)cc2)[C@H]1O 1857641365 ZGLDEJXTMYXOGK-JNQGMKOTSA-N 439.596 4.933 0 1 IJAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2356487327 WWHAXDOZLPIUEY-WOHOQSBSSA-N 430.629 4.829 0 1 IJAF Cn1nc(C(C)(C)C)cc1NC(=O)[C@]1(C)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1 61927078 ZYYFOIIZMSUEJN-MHZLTWQESA-N 444.579 4.557 0 3 IJAF CC(C)(C)NC(=O)[C@@H]1CN=C(c2ccccc2)c2cc(Cl)ccc2N1C(=O)C1CCC1 203464081 FFXFJKTWELZTOI-NRFANRHFSA-N 437.971 4.607 0 3 IJAF Cc1ccc(O[C@H]2O[C@H](n3cnc4ncnc(Cl)c43)C[C@H]2Oc2ccc(C)cc2)cc1 5833795 CSDLBWYBGLSQRE-MSYCTHLASA-N 436.899 4.868 0 1 IJAF CCOc1ccc(OCC)c(Nc2ccc3cc(S(=O)(=O)N4CCCC4)ccc3n2)c1 8600007 ZRNVBCHJPNEIMZ-UHFFFAOYSA-N 441.553 4.560 0 1 IJAF CCc1ccc(CNC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2c[nH]c3ccccc23)cc1 9559730 QWBCSNVJEVGPMW-CLJLJLNGSA-N 437.543 4.957 0 1 IJAF COc1cc(CN2CCC3(CC2)C[C@@H]3C(=O)Nc2ccc3sc(C)nc3c2)ccc1F 11872377 HHFXDXMYGSIQJW-GOSISDBHSA-N 439.556 4.993 0 1 IJAF COc1cc2c(c(O)c1CC=C(C)C)C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)O2 14648306 ZRRIYQXQQBEZOK-KRWDZBQOSA-N 428.481 4.642 0 1 IJAF endogenous,in-man CCc1nc(-c2cc(OCC3CC3)cc(OCC3CC3)c2)c2ccc(OCCO)cc2n1 26722891 HJNIZRXKOPEASX-UHFFFAOYSA-N 434.536 4.808 0 1 IJAF CS(=O)(=O)N(CCCCOc1ccccc1)c1nc2c(s1)CCc1ccccc1-2 34233021 PTKAGUFQBOEAFA-UHFFFAOYSA-N 428.579 4.534 0 1 IJAF CC(C)(C)n1ncc(OCc2nnc(-c3ccc(Cl)cc3Cl)o2)c(Cl)c1=O 38334814 QSSKKDNGXGBIGM-UHFFFAOYSA-N 429.691 4.588 0 1 IJAF O=C(Nc1ccccc1O)c1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1 40423865 XHQMYSRYYMEOCL-UHFFFAOYSA-N 431.427 4.766 0 1 IJAF O=c1c(-c2ccc(O)cc2)coc2cc(OCCCn3cnc4ccccc43)cc(O)c12 40976636 NYPWWBWZRWTAHP-UHFFFAOYSA-N 428.444 4.690 0 1 IJAF Cc1ccc(CN2C(=O)CN(C(=O)c3cc4ccccc4o3)C[C@@H]2Cc2ccccc2)cc1 43009197 AUWNHKXYVROESW-DEOSSOPVSA-N 438.527 4.837 0 1 IJAF COc1cccc(NC(=O)Nc2ccc(OCCN3CCCCC3)c(-c3ccnn3C)c2)c1 45254488 NDIKWQNMRLFVIL-UHFFFAOYSA-N 449.555 4.604 0 1 IJAF COc1ccc([C@@H]2[C@H](c3ccsc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 71317668 PMSKGDDLNBAAJX-LEWJYISDSA-N 425.506 4.654 0 1 IJAF CC(=O)O[C@H]1CC[C@@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)/C=C/c4ccccc4)[C@]12C)C(C)(C)O3 72174408 DQWLBHRONRCNFM-FAIVHPIASA-N 426.553 4.937 0 1 IJAF COc1cc2nc(NCCCOC(C)C)nc(NCCc3ccc(F)cc3)c2cc1OC 82130533 VXPKBRJPRWPOHK-UHFFFAOYSA-N 442.535 4.668 0 1 IJAF CCCCNC(=O)[C@H]1C[C@H](OCCCC)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 82198883 UQHIOFSSHWXYIQ-LOSJGSFVSA-N 436.596 4.599 0 1 IJAF COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(Cc3cccc(Cl)c3)[C@@H]21 169341829 SGVWRPXMGFQPSP-JOCHJYFZSA-N 434.879 4.672 0 1 IJAF CC(C)(C)OC(=O)N1CCC(c2cc3cc(-c4ccc(C(N)=O)cc4F)ncc3o2)CC1 204937589 IBVQMMCRZRRCAZ-UHFFFAOYSA-N 439.487 4.847 0 1 IJAF CC(C)Cn1c(SCc2nc3ncc[nH]c-3n2)nnc1-c1ccc(Cl)cc1Cl 586964795 FEVHOYADJSDKSG-UHFFFAOYSA-N 434.356 4.818 0 1 IJAF CCc1cc(O)nc(SCc2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)n1 586966563 ITBKDLQJBDAFHK-UHFFFAOYSA-N 433.253 4.695 0 1 IJAF Cc1csc([C@](O)(Cc2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)C(F)(F)F)n1 587094136 KUVOAJOVQUWEFX-CYBMUJFWSA-N 429.773 4.993 0 1 IJAF FC(F)(F)c1nc2ccc(-c3nc4ccc(I)cc4[nH]3)cc2[nH]1 587120930 ZWPQXOBQRJTYHZ-UHFFFAOYSA-N 428.155 4.730 0 1 IJAF CCS(=O)(=O)c1ccc2nc([C@@H](C)n3nc(C(F)F)c(Cl)c3C(F)F)[nH]c2c1 587128857 SAHIGWLCPRRKOF-SSDOTTSWSA-N 438.834 4.691 0 1 IJAF Oc1nc2cc3nc(Cn4nc(C5CC5)c5c(-c6ccc(F)cc6)ccnc54)[nH]c3cc2[nH]1 587165692 JLBCWUBSOGRGBT-UHFFFAOYSA-N 439.454 4.621 0 1 IJAF CNC(=O)c1cccc(-c2cccc(Cc3nc4c(C)c(Br)cnc4[nH]3)c2)c1 587232630 WWDLNUAAIABITR-UHFFFAOYSA-N 435.325 4.646 0 1 IJAF O=C1c2ccc(O)cc2O[C@@](CC2OCCO2)(c2cccc(F)c2)[C@@H]1c1ccc(F)cc1 587330877 GCBXFMQKCHAFGQ-NOZRDPDXSA-N 438.426 4.688 0 1 IJAF Nc1ccc([C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1N 587341411 YPSLMCKINNAMBE-VPUSJEBWSA-N 440.474 4.998 0 1 IJAF COc1cccc(-c2cc(-c3ccc(S(N)(=O)=O)cc3)nc3c2oc2ccccc23)c1 587364690 GLWVYRPPKSQNTL-UHFFFAOYSA-N 430.485 4.971 0 1 IJAF COC(=O)C(=O)C[C@]1(c2ccc3ccccc3c2)CC(=O)c2ccc3c(c2O1)CCCC3 587525726 RMBBBQAPCQCQOM-MHZLTWQESA-N 428.484 4.712 0 1 IJAF CC(C)(C)OC(=O)N[C@@H]1CCC[C@@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587579465 NQYYQJGFSMFJMR-YIEPVFBUSA-N 425.481 4.560 0 1 IJAF Cc1nn2c3ccccc3n(C)c2c1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587589525 XPVBPHKKKQYJEK-GJZUVCINSA-N 439.471 4.717 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(C(=O)O)c1cc(Cl)sc1Cl 587615838 ZFMQYHYQCDHVQO-AUUYWEPGSA-N 437.256 4.702 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCN(C(=O)OCc3ccccc3)C2)N1 587770265 SCICCGXAKLDSRW-IVZQSRNASA-N 447.348 4.750 0 1 IJAF CCCN1C=C(C(=O)O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587772571 VZCCPLDOJZZGDA-DMZKTXOQSA-N 445.332 4.565 0 1 IJAF COC(=O)c1ccc2c(c1)CCCC[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587805977 IEDIBRWAFRNYSZ-DMZKTXOQSA-N 432.333 4.879 0 1 IJAF COc1cccc([C@]2(C[C@H]3CCCO3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587831232 HLZKOEAVPSDSOJ-KEQGGVEFSA-N 434.349 4.944 0 1 IJAF Cc1ccc(C)c([C@@]2(c3cnc4ccccc4c3)NCCc3ccc(C(=O)N(C)C)cc32)c1 962928681 SLNZRGQXVNLTNQ-GDLZYMKVSA-N 435.571 4.991 0 1 IJAF CCOC(=O)[C@]1(c2ccc(CC)cc2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962949894 DBYIAHUEUFTJNN-XMMPIXPASA-N 447.497 4.726 0 1 IJAF CN1C(=O)C[C@@H]2CN[C@@](c3ccc(Cl)cc3)([C@@H]3CCCC[C@H]3C(=O)O)c3cccc1c32 963037586 YDEPXJBMWSFYCU-ZIAQUSPQSA-N 438.955 4.528 0 1 IJAF COc1ccc(I)c2c1[C@@]1(CC2)c2c(F)cccc2C[C@H]2CCCN21 963098772 JEULJUCKGOTHGO-SPLOXXLWSA-N 449.307 4.649 0 1 IJAF CCOc1ccc2[nH]cc([C@@H]3N[C@@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)c2c1 963194642 QDMSSLOSFAWBKL-APWZRJJASA-N 438.833 4.927 0 1 IJAF COc1ccc(COc2cc(OC)cc3oc(-c4cn5nc(OC)sc5n4)cc23)cc1 1857591991 RAPYSLIGQMVRHV-UHFFFAOYSA-N 437.477 4.809 0 1 IJAF Cn1ncc2c(Oc3ccc4c(c3)[nH]c(=Nc3ccc(Cl)c(Cl)c3)n4C)ncnc21 1857636074 WLFZJYIWKRVEMN-UHFFFAOYSA-N 440.294 4.515 0 1 IJAF CC(C)[C@H](CO)CC[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C(=O)C[C@]21C 2356798653 SSZZQNXSDLMPKF-AJPCABTASA-N 446.672 4.757 0 1 IJAF CC(=CCN1CN(C)c2ncnc(N)c21)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@H](C)CCC[C@]12O 2356856847 SEABLBDFLWXDKA-GRYQKZQDSA-N 441.664 4.993 0 1 IJAF O=C(NCCc1nc2ccccc2n1CCOc1cc(F)ccc1F)C1CCCCC1 198401773 CITLXYFJDVTSRT-UHFFFAOYSA-N 427.495 4.633 0 3 IJAF CC[C@]1(c2cccc(I)c2)Oc2ccccc2-n2cccc2C1=O 13675302 YUEDDVRGRFFUOC-HXUWFJFHSA-N 429.257 4.963 0 1 IJAF Cc1oc(-c2ccccc2Cl)nc1CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1 26577454 YZHWNSNSZAELFP-IBGZPJMESA-N 442.924 4.819 0 1 IJAF COc1cc2c(cc1NCCN(C)C)nc(Nc1c(C)cccc1Cl)c1cnc(C)n12 26843743 RLWBKJAKBDHDLB-UHFFFAOYSA-N 438.963 4.878 0 1 IJAF O=C(O)[C@H](Cc1ccccc1)Cn1ccc2cc(OCCCNc3ccccn3)ccc21 28471918 ROJUDZJFSSRVQD-JOCHJYFZSA-N 429.520 4.861 0 1 IJAF O=C(NC[C@@H]1CCCO1)[C@H]1CCCN1c1nc(-c2ccc(Oc3ccccc3)cc2)cs1 82194742 LKYOEOQUMMROAR-JTHBVZDNSA-N 449.576 4.866 0 1 IJAF CN(C)c1ccc(-n2cc(-c3nc(-c4ccc(F)cc4)c(-c4ccncc4)o3)nn2)cc1 103258526 ZNIAGJKAFKTVOX-UHFFFAOYSA-N 426.455 4.856 0 1 IJAF C[C@H](CCC[C@@](C)(O)CO)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 118924742 QGFLDSRGMOKMKF-ZYMWRUTMSA-N 436.677 4.527 0 1 IJAF C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc(-c3ccccc3)n[nH]2)C1=O 148025093 GGEOOLNQFACQJC-WXTAPIANSA-N 438.487 4.650 0 1 IJAF CCCCCC(=O)Nc1ccc2c(c1)C[C@H]1CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccccc1 195092931 PAOADJVVXPZLFX-UMEGOILYSA-N 440.609 4.677 0 1 IJAF COc1ccc(NC(=O)/C=C\c2ccc(-c3ccccc3)cc2)cc1N1CCN(C)CC1 198556973 YPWHYQXVWCZLSV-GDNBJRDFSA-N 427.548 4.766 0 1 IJAF Cc1ccc(-c2noc(C3(C(F)(F)F)CC3)n2)cc1NC(=O)c1cnc2ccccn12 206123682 ZTSBMHAPDJMGKM-UHFFFAOYSA-N 427.386 4.539 0 1 IJAF COC(=O)[C@@H]1C(O)=C2C(=Nc3ccccc3N[C@H]2c2cc3c(cc2Cl)OCO3)C[C@H]1C 299881324 NUZPSUTWBVJMGG-VKFHIQHVSA-N 440.883 4.949 0 1 IJAF Cc1cc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@H](C)C3)[nH]c2cc1F 586968738 QHORAIBSMYZSPX-GASCZTMLSA-N 437.544 4.860 0 1 IJAF COC(=O)c1cc2nc(CSc3nnc(S)s3)[nH]c2c(F)c1Nc1ccccc1 587025941 TVKHRCDLWHWLFX-UHFFFAOYSA-N 447.542 4.665 0 1 IJAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4ccc(C(=O)c5ccccc5)cc4[nH]3)cc12 587039579 YYQODGZXCMWUMZ-AWEZNQCLSA-N 443.532 4.542 0 1 IJAF Cc1c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)nnn1Cc1ccccc1 587341130 IQJWKUKRKCBAED-JYFHCDHNSA-N 443.478 4.754 0 1 IJAF CC[C@]1(c2ccc(OCC(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587344084 BUHRSBFGLIUILG-ILBGXUMGSA-N 436.435 4.659 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1ccc(OCCOc4ccccc4)c(OC)c1)[C@@H](C2)C3=O 587443561 WFSRKMQBFGOCSX-RXFWQSSRSA-N 432.472 4.650 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(-c2ccccc2)nc2ncccn12 587590123 XYCPDOWUDRRHOQ-NLFFAJNJSA-N 435.439 4.805 0 1 IJAF O=C(O)c1ccc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587605947 CCAIBUWCYMDTHD-WNCULLNHSA-N 438.435 4.996 0 1 IJAF CS(=O)(=O)c1ccc2[nH]c(C(F)(F)F)c(C(=O)c3ccc(Br)cc3)c2c1 587649584 QKJAOKURHJWKRW-UHFFFAOYSA-N 446.244 4.584 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C2=COCC2)(C(F)(F)Br)N1 587704917 LEOLHPDHSANNRI-XLKFXECMSA-N 441.085 4.610 0 1 IJAF C[C@H]1CN(c2ccccc2[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)C[C@@H](C)O1 587765498 CSOVKSXTBJBJNQ-HFUXXMRGSA-N 433.365 4.825 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CN(C(=O)OC(C)(C)C)CCC23CC3)N1 587768320 UPSSLNXQVFRQOY-LRTDBIEQSA-N 439.369 4.739 0 1 IJAF CCOC(=O)[C@@H]1C[C@H](C(C)C)CC[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587795212 HZNKMJVZLRXWAQ-BEZKYQLSSA-N 426.370 4.953 0 1 IJAF Cc1nn2c3ccccc3n(C)c2c1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587798365 VESALOLTACUJLQ-IPQOISQHSA-N 441.348 4.834 0 1 IJAF CC[C@@]1(Cc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)CC(=O)c2ccccc2C1 587959903 ITMYJERCEVFRNK-FQEVSTJZSA-N 436.455 4.624 0 1 IJAF COc1ccnc([C@H]2C[C@H]2COc2nc(Cl)c(C)c(NCc3sc(C)nc3C)n2)c1 653803587 BLZPOYBGBMGUFA-HOCLYGCPSA-N 445.976 4.710 0 1 IJAF COc1cc2c(cc1OC)[C@@]1(CC[C@@H](OC(C)(C)C)C1)N(C(=O)c1ccccc1N)CC2 963159029 PALDLJYNYKGLHG-DWXRJYCRSA-N 438.568 4.547 0 1 IJAF CC(C)(C)C(=O)C[C@@]1(C(F)(F)F)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963182421 OXGUCCDTLLGGSI-MLGOLLRUSA-N 445.787 4.721 0 1 IJAF COc1ccc2c(c1)[C@](C)(C1=C(C)N(C)c3ncnn3[C@H]1C)N(Cc1ccc(F)cc1)CC2 963301738 LLQOIADQXTVQMM-HFJWLAOPSA-N 447.558 4.684 0 1 IJAF Cc1ccc(NC(=O)C[C@@H](CCC(N)=O)c2nnc(CCCC(C)C)n2C2CC2)c(C)c1 1857592080 DJYUUGKGFUWXQC-LJQANCHMSA-N 439.604 4.586 0 1 IJAF CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@H]1CCCCCCC(=O)N[C@H](C(=O)O)C(C)C 2356374999 LZUTZMLQVVETPU-XBJMDHIQSA-N 437.621 4.645 0 1 IJAF CC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@@H](c1ccc(O)cc1)[C@H](O)C3=O 2356493307 NUBHOIPWYZSJCA-MVERNJQCSA-N 436.504 4.858 0 1 IJAF CC[C@@]1(c2cccc(I)c2)Oc2ccccc2-n2cccc2C1=O 13675300 YUEDDVRGRFFUOC-FQEVSTJZSA-N 429.257 4.963 0 1 IJAF O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(N3CCCC3)n2)CC1 13782348 OYXGDZSTYVPCRU-UHFFFAOYSA-N 447.410 4.631 0 1 IJAF COc1ccc(C(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@H]4[C@H](C)C(=O)O[C@H]4[C@@H]2[C@H]3C)cc1 25187591 FSLWIQWUZSYLBI-YWXORTBHSA-N 440.565 4.658 0 1 IJAF O=C1COc2ccc(/C=C3\SC(=S)N=C3O)cc2N1CCc1cccc(Cl)c1 28883397 FYUPPUJTABBBOV-YVLHZVERSA-N 430.938 4.637 0 1 IJAF O=C(O)CCCCCCN1C(=S)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(C(F)(F)F)c1 36403352 SLVHGRRYWCUFLN-AYLUNBTKSA-N 443.531 4.992 0 1 IJAF COC(=O)C[C@@H]1O[C@H](c2cccc(OC)c2OC)c2cc(Cl)ccc2-n2cccc21 60325184 UJDQRDHJTMCYOV-RBBKRZOGSA-N 427.884 4.872 0 1 IJAF Cc1ccc2cc(-c3[nH]nc4ccc(NS(=O)(=O)c5sc(C)nc5C)cc34)[nH]c2c1 66076329 UKDSTGXCKQSPPU-UHFFFAOYSA-N 437.550 4.894 0 1 IJAF COc1ccc(CNc2nc(N(C)Cc3ccccc3)nc3cc(OC)c(OC)cc23)cc1 82126651 MGELLQDRIKGHNM-UHFFFAOYSA-N 444.535 4.904 0 1 IJAF O=C(CC1CCC2(CC1)Cc1ccccc1C(=O)O2)Nc1cnc(-c2ccccc2)cn1 84631980 KQQQQQJZYKEBPJ-UHFFFAOYSA-N 427.504 4.814 0 1 IJAF O=C1N(Cc2nccc3ccccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2 96173131 VDZIHKVKXVEMFV-UHFFFAOYSA-N 437.547 4.587 0 1 IJAF Cc1nn(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)c(C)c1CC(=O)O 141564920 JCIIUMHLNHWMJI-UHFFFAOYSA-N 432.307 4.734 0 1 IJAF CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cccc(C=C(C)C)c2)c1 169707400 NOFDYXLQCJRLNK-QFIPXVFZSA-N 442.563 4.990 0 1 IJAF CCOC(=O)c1ccc2nc(CSc3nncn3-c3ccc(C)c(Cl)c3)[nH]c2c1 586968056 KMVRRMLCIASKBW-UHFFFAOYSA-N 427.917 4.574 0 1 IJAF COC(=O)c1cc(Br)c2[nH]c(-c3ccc(OC)cc3C(F)(F)F)nc2c1 587095640 OJIVVZZGWMBIET-UHFFFAOYSA-N 429.192 4.806 0 1 IJAF Nc1ncc(-c2cccc(-c3nc4cc(Br)cc(C(F)(F)F)c4[nH]3)c2)cn1 587254558 MXHGMXYXAXBMFH-UHFFFAOYSA-N 434.219 5.050 0 1 IJAF C[C@@]1(c2ncccc2Br)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587319634 CJUJFMOEWGBXSW-WIYYLYMNSA-N 428.257 4.963 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]([C@H](Oc1ccc(Cl)cc1)n1cncn1)(C(C)(C)C)O2 587379440 ILOJAZBYQJDFSK-JTHBVZDNSA-N 440.931 4.850 0 1 IJAF COc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1COc1ccc(C=O)cc1OC 587398647 FWDFRYYVHOSCPD-XMMPIXPASA-N 447.487 4.692 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2cc(OC)ccc2Oc2cc(O)cc(O)c21 587484806 IFTQEINQMNVLOK-RUZDIDTESA-N 434.444 4.779 0 1 IJAF COc1cc(Cl)cc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1OC 587550232 VTOGCBMCMSOSLP-WMZHIEFXSA-N 426.852 4.940 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C(C)(C)C1 587583314 RPNLNUHOYWCYBI-CLOONOSVSA-N 439.508 4.760 0 1 IJAF CCCCOC(=O)C1=C[C@@]2(CC(C)(C)O1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587605770 ARZLZFBVNPEZQH-NLFFAJNJSA-N 438.476 4.519 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(C(=O)O)c1cc(Cl)sc1Cl 587615840 ZFMQYHYQCDHVQO-IFXJQAMLSA-N 437.256 4.702 0 1 IJAF CCCCN(CCCC)c1ccc(-c2nn(C(=S)NC)c(=O)c3ccccc23)c(O)c1 587665148 HUTKFAUZKYDTAT-UHFFFAOYSA-N 438.597 4.528 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(Oc3ncccn3)c2)N1 587772192 DVZGUEVTXFMVEK-LRTDBIEQSA-N 428.305 4.968 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1nc(-c2ccccc2)no1 587858550 JVBVACSFYXVNEI-UHFFFAOYSA-N 429.263 4.994 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1nc(-c2ccc(C)cc2)no1 587861752 CEXAEXKFZPLWHN-UHFFFAOYSA-N 428.370 4.624 0 1 IJAF CCOC(=O)Cc1ccc([C@@]2(C)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1 962962230 WJUBKTFNAGITLD-HSZRJFAPSA-N 447.497 4.726 0 1 IJAF Cc1ccc(C)c(-c2nc3c(C)cccn3c2[C@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1 963466635 DIDIITDVKRJXSQ-RDPSFJRHSA-N 441.531 4.629 0 1 IJAF CCc1ccc(OC2=COc3cc(O)ccc3[C@@]23c2nc(Cl)cc4c2CCN3C4)cc1 963473056 QMDFOUPIVRHNON-VWLOTQADSA-N 432.907 4.931 0 1 IJAF O=C(O)c1nc2ccccc2n(C2C[C@@H]3CCC[C@@H](C2)N3C2C[C@H]3CCC[C@H](C2)C3)c1=O 1911570343 COTYYZPYDJKKIS-VJANTYMQSA-N 435.568 4.622 0 1 IJAF CCCCCCC1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)NCCCN1CCCC1 4211892 YLJHOKMEPZYOSP-DNQXCXABSA-N 429.605 4.701 0 1 IJAF CCCCCCC1=NO[C@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)NCCCN1CCCC1=O 4214323 IADCAFYACFGBSA-LOSJGSFVSA-N 441.616 4.953 0 1 IJAF COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2Cc1cccc(Cl)c1Cl 26377218 BZRMZSWAAQYRME-UHFFFAOYSA-N 447.362 4.715 0 1 IJAF CC(C)OC[C@H](O)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 28527234 KEUKMNZDHGINNL-HSZRJFAPSA-N 437.559 4.848 0 1 IJAF CCCC[C@H](CC)C(=O)OC[C@]1(CO)C/C(=C/c2ccccc2C(F)(F)F)C(=O)O1 40872778 DEHXPTHBXHHSTK-FGTRLDIDSA-N 428.447 4.526 0 1 IJAF CC(=O)CCCCC[C@H](NC(=O)c1ccc2c(c1)OCCO2)c1ncc(-c2ccccc2)[nH]1 40894470 FGOREKAQPPMVFS-NRFANRHFSA-N 447.535 4.859 0 1 IJAF Cc1cc(N2C(=O)CS[C@@H]2c2c(Cl)cncc2Cl)nc(C)c1Br 73165747 ZEFNQGHXGAQIMM-OAHLLOKOSA-N 433.158 4.941 0 1 IJAF COc1ccccc1NC(=O)N1CC[C@H]2[C@@H]1c1cc(-c3ccccc3)ccc1N(C)[C@H]2CO 95877467 JBRSPJMXPHBAEF-UGIARPQZSA-N 443.547 4.768 0 1 IJAF COc1cccc2ccc(C(=O)O[C@@H]3CC[C@]4(C)C(=C3C)C(=O)O[C@H]4c3ccoc3)nc12 103221157 UPPGEUNCVLUCCO-WSUBETFTSA-N 433.460 4.777 0 1 IJAF CCS(=O)(=O)N(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1C(C)(C)O 115230977 BJDMENFYEXGMTK-UHFFFAOYSA-N 425.522 4.763 0 1 IJAF CC(C)c1ccc(N(C(=O)Cc2cccnc2)[C@H](C(=O)NC(C)(C)C)c2cccnc2)cc1 139045124 GZBLECAIJKQFSZ-VWLOTQADSA-N 444.579 4.832 0 1 IJAF CC(C)CC(=O)N(CCCCNC(=O)N1Cc2ccccc2C1)Cc1ccc(F)cc1 166146207 MKJAXPHSEOSROX-UHFFFAOYSA-N 425.548 4.706 0 1 IJAF Cc1c(Cc2ccc(F)cc2)nnc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C 201145937 QTPBWEZKZBJJQL-UHFFFAOYSA-N 445.464 4.564 0 1 IJAF COc1cc2nc(CC/C(C)=C\Cc3c(O)c4c(c(C)c3OC)COC4=O)[nH]c2cc1F 586915899 SHSRJYVROIQZSP-XGICHPGQSA-N 440.471 4.525 0 1 IJAF Cc1cc2nc(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)[nH]c2cc1F 586964006 UUXRZUMNCYEELQ-UHFFFAOYSA-N 429.908 4.795 0 1 IJAF NS(=O)(=O)c1ccc2nc(/C=C\c3ccc(OCc4cccc(Cl)c4)cc3)[nH]c2c1 587071874 TYZSNJBHJYPYHX-WDZFZDKYSA-N 439.924 4.613 0 1 IJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)CC(=O)[C@@H](n1cncn1)[C@H]3c1ccccc1 587105213 STOIBANMTZIVTN-WNCULLNHSA-N 442.478 4.536 0 1 IJAF O=S(=O)(Nc1cc(-c2nc3cncc(Cl)c3[nH]2)ccc1Cl)c1ccc(F)cc1 587172052 XRVOQPRXJFUCOZ-UHFFFAOYSA-N 437.283 4.872 0 1 IJAF CC[C@H](C)n1ncc(I)c1-c1nc2cc(Cl)c(OC)cc2[nH]1 587181229 OSAYPHUWKHTIEU-QMMMGPOBSA-N 430.677 4.664 0 1 IJAF C[C@]1(c2cc(Cl)cnc2C(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335486 WVTJTUUONKKDPH-XMSQKQJNSA-N 427.815 4.552 0 1 IJAF O=C1c2ccccc2[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cnccc21 587343217 ARCJOVSYZCHQJV-RPLLCQBOSA-N 437.426 4.773 0 1 IJAF O=C1c2ccccc2[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccncc21 587349088 TWWCMGLTXKWNEW-SHQCIBLASA-N 437.426 4.773 0 1 IJAF CCn1ncc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1C 587392672 VFJOGUNMXGCPJP-QHCPKHFHSA-N 427.508 4.661 0 1 IJAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(O[C@@H](C(=O)O)c4ccccc4)cc1)[C@@H](C2)C3=O 587440858 QZXYBJCDNMTJTA-KHMOSXFSSA-N 430.456 4.563 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c2ccnc-2[nH]cc1C(F)(F)F 587552745 BYYRFNBRDQFXPX-XLIONFOSSA-N 426.350 4.942 0 1 IJAF CS(=O)(=O)c1ccc2[nH]c(-c3ccc(Br)cc3)c(C(=O)C(F)(F)F)c2c1 587649237 NFPNKUOKIXGTKL-UHFFFAOYSA-N 446.244 4.746 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Br)ccc3c2OCO3)N1 587677747 ITXPZVQNXPAFBQ-ZKANADHPSA-N 443.110 4.703 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(Br)=COc1ccccc12 587683331 OPJGPBIVFZQLRE-MGNBDDOMSA-N 439.122 4.995 0 1 IJAF Cc1ccc(OCC(=O)O)c2c1[C@H](C)C[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587798865 ZTTLVIVWYVYSBB-VJBOLBCHSA-N 448.332 4.645 0 1 IJAF COc1cccc([C@]2(C[C@H]3CCCO3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587834139 QCDOXCQMONXQHQ-OHOGDBNVSA-N 434.349 4.944 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCC2OCCCO2)(c2ccccc2)N1 587834769 SQLGLUYSJYWZAO-OYHNWAKOSA-N 434.349 4.909 0 1 IJAF O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(CC[C@H]4CCOC4)s3)cc2)CC1 653790052 ALBCGASWEDRUPY-ULQDDVLXSA-N 443.569 4.508 0 1 IJAF Brc1ccc2c(c1)[C@@](c1cccnc1)(c1ccc3c(c1)CCO3)NC1(CC1)C2 961613234 HIYACCVEEQRFTL-DEOSSOPVSA-N 433.349 4.749 0 1 IJAF Cc1cc(C)cc([C@]2(CCc3cccc(F)c3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963556565 XMOCFHGCRRADBI-IGKIAQTJSA-N 433.523 4.932 0 1 IJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(c1ccc(C)c(C)c1)c1ccccc1C(=O)O 963614163 WNVMBAIEADRVDG-CLYVBNDRSA-N 431.532 4.845 0 1 IJAF CCC[C@@H]1C[C@@H](NCc2ccccc2)C[C@@]2(O1)C(=O)N(C)c1cccc(Br)c12 1772592325 AQUXMTHQBTYXOM-PNCHPQGNSA-N 443.385 4.758 0 1 IJAF O=C(N[C@@H](Cn1ccnc1)C(=O)c1ccccc1)c1ccc(-c2ccc(Cl)cc2)cc1 1857589896 JRSWPCJPYITSDY-QHCPKHFHSA-N 429.907 4.885 0 1 IJAF O=C(O)C[C@@H](c1ccncc1)c1ccc(OC[C@@H]2COc3ccc(Cl)cc3O2)cc1 1857775295 RWMJYXUAGRZGLF-WOJBJXKFSA-N 425.868 4.560 0 1 IJAF CO[C@H](C(=O)Nc1ccnn1C1CCN(Cc2ccc(Cl)s2)CC1)c1ccccc1 12574790 YHHWRCUVRRWXGB-NRFANRHFSA-N 444.988 4.761 0 3 IJAF CCCCOc1ccc(C(=O)N[C@H]2CCCCN(Cc3cccc(Cl)c3)C2=O)cc1 199359186 RKZAVPQHDDBEBE-QFIPXVFZSA-N 428.960 4.830 0 3 IJAF Nc1cc[n+](Cc2ccc3cc(C[n+]4ccc(N)c5ccccc54)ccc3c2)c2ccccc12 13604547 ZPFYPMBAIVZDGR-UHFFFAOYSA-P 442.566 4.982 0 1 IJAF COc1ccc(C(OCCN2CCC[C@@H](C(=O)O)C2)(c2ccccc2)c2ccccc2)cc1 13737895 ULTKVXVEPZOEGM-JOCHJYFZSA-N 445.559 4.800 0 1 IJAF COc1ccc(C(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@H]4[C@H](C)C(=O)O[C@H]4[C@H]2[C@@H]3C)cc1 25187577 FSLWIQWUZSYLBI-CMMKCYNMSA-N 440.565 4.658 0 1 IJAF CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3c4ccccc4C[C@@H]3O)nc21 26470914 IGBPZQWXZJHJON-OALUTQOASA-N 434.931 4.874 0 1 IJAF C[C@H]([C@@H](c1ccc2cc(OCc3cccc(C(=O)O)c3)ccc2c1)n1ccnc1)N(C)C 28344218 LUDUPPNOCMHNSY-CJAUYULYSA-N 429.520 4.853 0 1 IJAF C[C@@H](c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N1CC[C@H](C(=O)C2CC2)[C@@H](C)C1 64373018 YVWHDKFLWYUPML-FIKGOQFSSA-N 433.527 4.523 0 1 IJAF COc1cc(-c2nc(N3C[C@@H](C)C[C@H](C)C3)ncc2-c2ncc(C)o2)cc(OC)c1OC 82167120 ZQMMEGMMVONRJV-GJZGRUSLSA-N 438.528 4.615 0 1 IJAF COc1ccc(N2C(c3ccccc3)=C(c3ccccc3)[C@@H]3c4nnc(C)n4C=N[C@@H]32)cc1 98084935 COARUJRCBKZHAP-AZGAKELHSA-N 433.515 4.984 0 1 IJAF C[C@@H](CCCCC[C@H](C(=O)O)[C@](O)(CC(=O)O)C(=O)O)C[C@@H](C)C/C=C/c1ccccc1 100059732 DSEOFKAKDCUIFI-JJYVVZFUSA-N 448.556 4.694 0 1 IJAF in-vitro CCCCCC(=O)Nc1ccc2c(c1)C[C@@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1 101011534 PAOADJVVXPZLFX-RLSLOFABSA-N 440.609 4.677 0 1 IJAF CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Br 103275536 DKWREHGWDBMTHD-UHFFFAOYSA-N 428.330 4.776 0 1 IJAF COCc1cnc(C2=CCN(C(=O)Nc3ccc(C(F)(F)F)cn3)CC2)c(Cl)c1 141063494 XMTWZXLCMLTJGJ-UHFFFAOYSA-N 426.826 4.616 0 1 IJAF C[C@H](Nc1ncc(F)c(N2C(=O)O[C@@H](C)C2(C)C)n1)c1nc(-c2ccc(Cl)cc2)no1 142103004 NYTMZNISEVTUCT-QWRGUYRKSA-N 446.870 4.616 0 1 IJAF CC(=O)c1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCN(C)CC4)cc23)c1 169329636 MXUQISHOEKMUEI-UHFFFAOYSA-N 442.485 4.820 0 1 IJAF C[C@@H]1CCC=C2C[C@@H]3OC(=O)[C@H](CN4CC=C(c5ccc(Cl)cc5)CC4)[C@@H]3[C@@H](O)[C@]21C 504348771 ZEJRMEFSBLSGKA-AYUGWIEKSA-N 441.999 4.714 0 1 IJAF biogenic Cc1cnc2[nH]c(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)nc2c1 587087467 CYEQHTKHBHBDQN-NAZSJPOASA-N 444.366 4.668 0 1 IJAF Cn1nnc(-c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)c1C(F)F 587128063 FBRRSBBFNDJTIF-UHFFFAOYSA-N 434.244 4.638 0 1 IJAF Clc1cc(I)cc(-c2nc3c(Br)ccnc3[nH]2)c1 587182658 MLJNNTIUNYUWOL-UHFFFAOYSA-N 434.462 4.645 0 1 IJAF CN(C)/C=C\[C@]1(c2cccnc2Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587331208 PTRIBZUPERTOBH-YHWJFPNBSA-N 438.886 4.909 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(C=C(C(=O)O)Oc3c(Cl)cc(Cl)cc31)CC2=O 587460329 HEACBWBYFKTJIS-OAQYLSRUSA-N 435.259 4.873 0 1 IJAF CCCc1c(O)ccc2c1O[C@](c1ccccc1)(c1cc(/C=C\C(=O)O)n(C)c1)CC2=O 587472097 YAKVEKOFEIQMDZ-MLPQPIHFSA-N 431.488 4.690 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc3n1CCN(C(=O)OC(C)(C)C)C3)CC2=O 587489640 UYFYFOBYXAQXFN-OAQYLSRUSA-N 426.513 4.603 0 1 IJAF CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587575013 ZYIPVPYQFVCCTF-BPXKWBHBSA-N 427.497 4.662 0 1 IJAF Cc1ccc(NC(=O)[C@H](N=O)[C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)c1 587742365 KTGZNRXGKBUZKW-YIILKADPSA-N 448.336 4.728 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H]2CCCN(C(=O)OC(C)(C)C)C2)N1 587758880 DRJDRKYLHDJJMJ-FHSNZYRGSA-N 427.358 4.811 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cn2cc(Cl)ccc2n1 587864410 FYIZIBJXXPECFZ-UHFFFAOYSA-N 434.805 4.957 0 1 IJAF Cc1cnc(Cl)nc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1 653678276 QMXIGKOHRUDNMV-UHFFFAOYSA-N 446.894 4.759 0 1 IJAF O=C1NC(=O)[C@H](Cc2ccc(OCc3nc4ccccc4n3Cc3ccccc3)cc2)S1 653706020 OGJMMQPQOZOCQR-QFIPXVFZSA-N 443.528 4.558 0 1 IJAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@](c2ccccc2)(c2ccc3ccccc3n2)N1 963219213 DDERBBAGZHUGKT-LSYYVWMOSA-N 431.495 4.674 0 1 IJAF CCOC(=O)c1csc(-c2csc(-c3csc([C@H](N)Cc4ccccc4)n3)n2)n1 1772656666 PCDVOXCQXVQXST-CYBMUJFWSA-N 442.591 4.809 0 1 IJAF Cn1nc(COc2ccc(F)c(F)c2)c2c1CCN(C(=O)Nc1ccc(Cl)cc1)C2 1857548127 LGJMVACRNHEFEA-UHFFFAOYSA-N 432.858 4.521 0 1 IJAF CC(=CCCC=C(C)CC[C@H](O)[C@](C)(O)CCO)CCC=C(C)CC[C@@H](O)C(C)(C)O 2356708270 JGHGYOFUBJGVCB-RMTZWNOUSA-N 440.665 4.572 0 1 IJAF COc1ccc(-c2onc(-c3ccccc3F)c2C(=O)NCC(C)C)c(OC)c1OC 775407 YDTLBWOTFPIZPL-UHFFFAOYSA-N 428.460 4.559 0 1 IJAF C[C@@]12O[C@H](c3ccccc3)[C@H](c3ccccc3)N1C(=O)[C@@]1(C(=O)OCc3ccccc3)C[C@@H]21 5811179 COQHVGKKFNVPQW-JOQJHHFZSA-N 439.511 4.807 0 1 IJAF CN(C(=O)[C@H](NC(=O)OCc1ccccc1)c1ccccc1)[C@@H]1CCCC[C@@H]1N1CCCC1 6010253 SHOSXOJPKBDSIE-DSNGMDLFSA-N 449.595 4.520 0 1 IJAF CN(C[C@H]1C[C@@H]1COc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1)C1CC1 13519664 LAMOPTHKUCXUCN-HZPDHXFCSA-N 432.333 4.928 0 1 IJAF CN(Cc1ccccc1Cl)C(=O)c1c(-c2ccc(F)cc2)c2cccnc2c(=O)n1C 13742640 PRUNAWUFIXUODD-UHFFFAOYSA-N 435.886 4.665 0 1 IJAF CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)C[C@@H]2OC(=O)[C@H](CCCCC(=N)N)[C@@H]32)c1 27437537 CVKFEHNQANRAAT-GIFXNVAJSA-N 447.579 4.513 0 1 IJAF CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)nc4)ncn3)cccc2s1 40919299 KEEDTGPFVPAURN-UHFFFAOYSA-N 431.399 4.918 0 1 IJAF Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCC1 45254776 GJXJIFCLKKBEAW-UHFFFAOYSA-N 439.947 4.859 0 1 IJAF CCC(CC)(CNC(=O)C1CCN(CCc2ccccc2OC)CC1)c1ccc(F)cc1 72116204 UVIOZQWXDDWCCJ-UHFFFAOYSA-N 440.603 4.963 0 1 IJAF CCC[C@@H](Oc1cnn(-c2cccc(Cl)c2)c1)c1ccc(C(=O)NCCC(=O)O)cc1 73390378 AZAURIGUHAXSLI-OAQYLSRUSA-N 441.915 4.650 0 1 IJAF COC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 82084676 HGZIOJKJTTXMMW-GOSISDBHSA-N 446.981 4.668 0 1 IJAF CC(C)[C@H]1Cn2c(c(NCC3CCCCC3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82206346 OTTMEBGVIAPPTP-HSZRJFAPSA-N 446.595 4.654 0 1 IJAF C/C(=C\c1ccc(F)cc1F)CN(CC[C@H]1CCCN1C)C(=O)c1ccc2c(c1)OCO2 84603054 LGXNUYMZXQMEGB-GUOCTKQSSA-N 442.506 4.724 0 1 IJAF CCN(CC)C(=O)c1cc(Cl)cc(C)c1NC(=O)[C@H]1CC(c2ccc(Cl)cc2)=NO1 84652800 PYWFHORVFCZEBN-LJQANCHMSA-N 448.350 4.916 0 1 IJAF COCC(=O)N[C@@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1 84707015 ZOEVPGZKQFUFNZ-QGZVFWFLSA-N 446.334 4.822 0 1 IJAF CC(C)[C@@H](NC(=O)C1CCCCC1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 96272234 NIIMLYKZECDRMG-BWKNWUBXSA-N 449.035 4.507 0 1 IJAF CC[C@H](CN1C(=N)NC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C1=O)c1ccccc1 103243705 SSJGCGPXKAVJCI-LJQANCHMSA-N 443.547 4.508 0 1 IJAF Cc1ncoc1-c1cccc(Nc2nccc(N(CCCO)c3cccc4[nH]ncc34)n2)c1 139779186 ONJMWLWJHWIOQJ-UHFFFAOYSA-N 441.495 4.580 0 1 IJAF in-vitro COc1cc(N[C@H](C(=O)c2c[nH]c3ccccc23)c2ccc(F)cc2)cc(OCCO)c1 218364664 NGWKVZMSTKBJHY-DEOSSOPVSA-N 434.467 4.723 0 1 IJAF N[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCCC4)c3n2)CC1 254119907 MKUCYQPSROSPGD-SHTZXODSSA-N 427.503 4.645 0 1 IJAF OC1CCN(Cc2ccc(OCCCc3ccc(-c4ccc(Cl)cc4)nn3)cc2)CC1 473109187 QOJATLFQZGUAPH-UHFFFAOYSA-N 437.971 4.765 0 1 IJAF CC(C)(C)OC(=O)N[C@@H](Cc1nc2ccc([C@H](N)N=O)cc2[nH]1)c1cccc(Cl)c1 587072371 VCGNZSCEVHVXAT-QFBILLFUSA-N 429.908 4.749 0 1 IJAF Cc1ccc2c3c(cc(-c4ccc(N5CCCS5(=O)=O)cc4)nc13)-c1ccccc1C2=O 587102003 KMJIRELCPMASFD-UHFFFAOYSA-N 440.524 4.962 0 1 IJAF Fc1ccccc1[C@H](Nc1ccccc1)c1nc2cc(I)cnc2[nH]1 587150948 VHKQUNZXKVOFIY-KRWDZBQOSA-N 444.251 4.903 0 1 IJAF CCCc1nc(-c2nc3c(Cl)ncc(Br)c3[nH]2)nn1-c1ccccc1F 587156875 UZVGKINNXJVOLW-UHFFFAOYSA-N 435.688 4.713 0 1 IJAF O=C(O)c1ccc([C@@]2(c3cc[nH]c3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587343506 CJURXOBXOOKZKI-OZXSUGGESA-N 443.430 4.860 0 1 IJAF COc1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc(OC)c1OC 587355573 YNEFFYRMUIRLKW-DHLKQENFSA-N 438.451 4.831 0 1 IJAF CCCc1c(O)ccc2c1O[C@](C)(CN1C(=O)c3ccccc3N/C1=C\Cl)CC2=O 587458335 AJIUFNCOVLQGJF-AGIMELGASA-N 426.900 4.674 0 1 IJAF CCCc1c(O)ccc2c1O[C@](c1ccccc1)(c1cccc(S(C)(=O)=O)c1)CC2=O 587481291 AYUJBWTZGKNZHT-RUZDIDTESA-N 436.529 4.657 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1ccccc1OCCN1C[C@H](C)O[C@H](C)C1)CC2=O 587482007 YQNKZNIENKREAK-ATLLOTDBSA-N 439.552 4.539 0 1 IJAF Cc1ccc2cc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(N3CCOCC3)nc2c1 587518842 QXNSGBDZAGLCGE-RUZDIDTESA-N 428.532 4.965 0 1 IJAF CCN(CC)CCOc1ccccc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587742247 QMBNSWWLFWHKAY-IVZQSRNASA-N 435.381 4.932 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](Cc2ccccc2)(c2c[nH]c(C(=O)O)c2)N1 587789535 DQTVBJJUYJMSKG-XMHCIUCPSA-N 443.316 4.635 0 1 IJAF COc1ccc(C)cc1[C@]1(CCC(=O)O)N[C@H](C)Cc2ccc(F)c(Br)c21 587807407 NHASEYGIPDDZIE-ASSNKEHSSA-N 436.321 4.548 0 1 IJAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]1(C)c1csc(C(=O)O)c1 961752921 WNKOIXUMJQJYAM-HSZRJFAPSA-N 428.554 4.861 0 1 IJAF COc1ccc2c(ccn2CCn2cc(NC(=O)c3ncoc3-c3cccc(C)c3)cn2)c1 1772573355 AXWUDUISEZKIOY-UHFFFAOYSA-N 441.491 4.762 0 1 IJAF Cc1nn(Cc2ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cc2)c(C)c1CC(=O)O 1772655925 WYIPUZOFOFSKPU-UHFFFAOYSA-N 428.414 4.737 0 1 IJAF COc1ccc(CNC(=O)C[C@@H]2C[C@H](C(C)C)[C@@H](CNC(=O)C(C)(C)C)C=C2C)cc1 2356640776 QGWTXAJRYABDDB-QZNHQXDQSA-N 428.617 4.718 0 1 IJAF CCCn1nc(C(C)(C)C)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 3826155 BQHRGPUDARSBJA-UHFFFAOYSA-N 444.539 4.727 0 1 IJAF O=C(NCc1ccccc1)c1ccc(NC(=O)N2C[C@@H]3CCCN3c3ccccc32)cc1 8610235 MJNWRHPCAJXJNN-QFIPXVFZSA-N 426.520 4.638 0 1 IJAF aggregator CC(C)=C1Cc2c(O)c(-c3cc(=O)c4c(O)c5c(cc4o3)OC(C)(C)C=C5)cc(O)c2O1 13460532 CEDDQMRSSTUZHC-UHFFFAOYSA-N 434.444 4.990 0 1 IJAF biogenic O[C@@H](c1ccc(Cl)cc1Cl)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl 26010065 PXKAVCFCMOQTOO-IRXDYDNUSA-N 433.122 4.513 0 1 IJAF C[C@H]1NC(=O)N(C[C@@H](CCN2CCC(c3ccccc3)CC2)c2cccc(Cl)c2)C1=O 26834637 RYWMKHFUOARCRL-XMSQKQJNSA-N 439.987 4.634 0 1 IJAF Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OC[C@H](O)CO 38253907 SFKPJILZOMUVFB-SFGWALBWSA-N 428.594 4.517 0 1 IJAF Cc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)[nH]c3C)CC2)c1C 49036291 OZHJLELZQHCGSD-UHFFFAOYSA-N 430.596 4.549 0 1 IJAF CC(=O)N(C1=NN(C(C)=O)[C@H](c2cc3ccccc3nc2Cl)S1)C1CCCCC1 72109277 ZMYBWZRVIKHLGU-FQEVSTJZSA-N 430.961 4.934 0 1 IJAF CN1CCC[C@@H]1CCn1c(-c2ccsc2)nc2c(NCc3cccc(F)c3)ncnc21 82181588 WSGAAXLIMGLOGI-LJQANCHMSA-N 436.560 4.790 0 1 IJAF C[C@@H]1CCCC[C@H]1Oc1cc(CCc2ccccc2)[nH]c(=O)c1I 95591391 JOQSOUQPISXBMA-RHSMWYFYSA-N 437.321 4.722 0 1 IJAF O=C1[C@@H]2CN(C(=O)Nc3ccccc3)[C@@H](c3ccc(Cl)cc3)[C@H]2C(=O)N1c1ccccc1 102240478 UKYOYMVRPBFSOZ-FSSWDIPSSA-N 445.906 4.735 0 1 IJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H](C)NCc1ccccc1 114100425 XNYFPBRBUWMOSK-GOSISDBHSA-N 430.976 4.664 0 1 IJAF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 137725889 SGIUWJFIDDJBAS-GJTDYMMHSA-N 436.677 4.525 0 1 IJAF C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cccc(C(=O)O)c1)C(=O)O 140461934 CXDCBPLMHAFCCH-HXOBKFHXSA-N 431.488 4.504 0 1 IJAF Cc1cc(N2C(=O)C(=O)[C@@H](C(=O)c3cc4ccccc4o3)[C@H]2c2ccc(Cl)cc2)no1 169690252 VIAWGGJQNLLBOF-WOJBJXKFSA-N 434.835 4.539 0 1 IJAF CC(C)(C)COC(=O)N1CCC(N(C(=O)c2ccc(-c3cnco3)cc2)C2CC2)CC1 223659119 XOIGRTYQLAGKFC-UHFFFAOYSA-N 425.529 4.593 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](CO)CO2 255273289 VMVODFKYINXZDT-FNJZJKTFSA-N 432.645 4.766 0 1 IJAF NS(=O)(=O)c1ccc(N2N=C(c3cccc(F)c3)C[C@H]2c2ccc3ccccc3c2)cc1 473113401 GXTKOOYKFOIAAT-VWLOTQADSA-N 445.519 4.982 0 1 IJAF O=S(=O)(O)c1ccc2nc(-c3csc(-c4cccc(Cl)c4Cl)n3)[nH]c2c1 587015569 QDGAQFLDHZCFRP-UHFFFAOYSA-N 426.306 4.907 0 1 IJAF CCC[C@H](NC(=O)c1cc2ccccc2s1)c1nc2ccc(CN3CCOCC3)cc2[nH]1 587034788 LRZLBDINOMBWIQ-FQEVSTJZSA-N 448.592 4.881 0 1 IJAF Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/c1nc2cccc(C(N)=O)c2[nH]1 587087353 PFOXYJSLMFMVLR-MDZDMXLPSA-N 426.307 4.692 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cccc(Nc4ccc(O)cc4)c3)[nH]c2c1 587242822 TYABYSRLSAUNSN-UHFFFAOYSA-N 436.537 4.710 0 1 IJAF CC(C)(C)OC(=O)NC[C@@]1(C2CC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587331107 AJMBVZIRJXSNPV-RDPSFJRHSA-N 427.472 4.564 0 1 IJAF C[C@]1(c2ccc(N3CCOCC3)s2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587378515 VYNWIGXMXWLUIX-LADGPHEKSA-N 439.508 4.704 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc(Br)cc(Br)c1)O2 587378572 VSMCKSKJSAOAQG-QGZVFWFLSA-N 425.120 4.983 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1ccc(=O)n(Cc4ccc(Cl)c(Cl)c4)c1)[C@@H](C2)C3=O 587421439 LZQCFJLESBEWKY-HJPURHCSSA-N 442.298 4.701 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(I)cc1 587570703 PAIHHMRHHOZVJC-PXNSSMCTSA-N 444.224 4.700 0 1 IJAF CC(C)(C)OC(=O)N(C[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)C(C)(C)C 587572471 POBYIYBSLLNUFW-OALUTQOASA-N 427.497 4.758 0 1 IJAF O=C(O)c1ccc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)o2)cc1O 587617786 QYKIYHPVVOLKPB-QPPBQGQZSA-N 444.395 4.759 0 1 IJAF CC(=O)OC[C@]1(c2ccc(Cl)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587705827 ZNNBJDMEIYUKSL-JEOXALJRSA-N 426.713 4.583 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@H]2[C@@H]3C[C@H]2N(C(=O)OC(C)(C)C)C3)N1 587776641 XNUMSWTTWLWJSQ-GSRKGERYSA-N 439.369 4.593 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CCSc1ccc(F)cc1 587868178 WOZVMFGSLWRPTF-UHFFFAOYSA-N 425.407 4.934 0 1 IJAF CN(c1ccc(-c2csc(-c3ccc(OC(F)(F)F)cc3)n2)cc1)S(C)(=O)=O 587922972 JHFPREQRJHTNBF-UHFFFAOYSA-N 428.457 4.772 0 1 IJAF FC(F)(F)c1ccc(N2CCN(CCN3CCC(Cc4ccccc4)CC3)CC2)cc1 653719487 BHKNWGVEUZWPQR-UHFFFAOYSA-N 431.546 4.782 0 1 IJAF CCOC(=O)COc1ccc(C)cc1[C@@]1(C)NC2(CC2)Cc2ccc(Br)cc21 961614897 NVVIOIBXVNQEOE-QFIPXVFZSA-N 444.369 4.641 0 1 IJAF CCOc1cc([C@@H]2c3ccsc3CCN2Cc2cccn2C)ccc1OCCN(C)C 962372541 ITDJTFVRSWWIQQ-RUZDIDTESA-N 439.625 4.573 0 1 IJAF CC(=O)c1ccc2c(c1)[C@@H](c1ccsc1Cl)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962637907 YRPFBEZQTPBHIP-DLBZAZTESA-N 435.929 4.940 0 1 IJAF CCOC(=O)CCCCC[C@@]1(C(C)(C)C)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963234374 QKRXDJHBLMPJLV-PXDATVDWSA-N 426.557 4.589 0 1 IJAF COc1ccc(OC)c(N=c2[nH]c(/C=C/c3ccccc3OC(C)=O)nc3ccccc23)c1 1857559358 LGRSVIMMGWOGER-NTCAYCPXSA-N 441.487 4.908 0 1 IJAF O=C(CN1CCCCC1)Nc1ccc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1 1857749703 YAAGUMGNWVGGED-UHFFFAOYSA-N 429.446 4.817 0 1 IJAF COc1ccc(OCc2csc(C3=CCN(C(=O)OC(C)(C)C)CC3)n2)cc1OC 1911582928 MSFJAJLELKLOPC-UHFFFAOYSA-N 432.542 4.764 0 1 IJAF C[C@@]12CC[C@@H](O)[C@@](C)(O)[C@H]1CC=C1C[C@@]3(C)CC[C@@H]4[C@](C)(O)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@H]12 2356374854 HYXMCEWNLCPXOD-WJCJBJRQSA-N 446.672 4.589 0 1 IJAF CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C 2356546900 UTDFXFIVTXMDIP-KNSOFFFRSA-N 436.677 4.669 0 1 IJAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12OC[C@H](C)C[C@H]2O 2356654670 GMAJJZGUZCJCQT-OBWDYCDGSA-N 430.629 4.685 0 1 IJAF CC(=O)CCCC(C)(C)C(=O)CCC(C)=CCCC1=CC[C@@H]([C@@H]2COC(=O)C2)OC1=O 2356798389 PGCKHMNIEXLOCG-SFTDATJTSA-N 432.557 4.653 0 1 IJAF COc1ccc(C[C@@H](N)c2csc(NC(=O)c3cccc(OC(F)(F)F)c3)n2)cc1 61896803 ZHHKQKGCGKJACE-MRXNPFEDSA-N 437.443 4.545 0 3 IJAF COc1ccc(CNc2ncnc3ccc(-c4ccccc4CN(C)C)cc23)c(OC)c1 4267848 PWSZCNDCXRAIBB-UHFFFAOYSA-N 428.536 4.988 0 1 IJAF COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCC2=CCCCC2)[C@H]1c1cccs1 9432499 MAQMDHPLLYZZJD-DHIUTWEWSA-N 438.593 4.682 0 1 IJAF O=C(Nc1ccc2ccn(CCc3ccncc3)c2c1)c1cc(F)cc(N2CCOCC2)c1 13607796 CPFBZMFUCGHBAP-UHFFFAOYSA-N 444.510 4.507 0 1 IJAF in-vivo CC(C)c1cc(-c2ccccn2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O 28332434 SWMDOQTXCVNFGS-FRBHRHKVSA-N 438.499 4.537 0 1 IJAF O=C(N/C=C/c1ccc(F)c(F)c1)[C@@H](c1csc2ccc(Cl)cc12)P(=O)(O)O 38309790 PITXXAVRRFWMAI-FUTAKVPZSA-N 443.795 4.839 0 1 IJAF COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(F)cc(-c3cccnn3)c1)CC2 45190753 MMADDQGCZAPYAV-UHFFFAOYSA-N 432.377 4.905 0 1 IJAF Cc1ccc(NC(=O)NCCCCNC(=O)N(O)c2ccc(Cl)c(Cl)c2)cc1 68586850 AESCPPZUGOUQAL-UHFFFAOYSA-N 425.316 4.809 0 1 IJAF biogenic Cc1nc2cnc(Oc3cccc4cccnc34)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1 73311788 YKYQOSSJIYZLAT-IBGZPJMESA-N 443.551 4.561 0 1 IJAF O=C(NCC1CCC1)c1ncccc1NC(=O)c1ccc(Cn2cccc2)c2ccccc12 95596005 MXHPCVFJFJSCMB-UHFFFAOYSA-N 438.531 4.867 0 1 IJAF O=c1[nH]c([C@@H]2CC[C@H]2c2csc(Cl)n2)nc2c1cnn2C1CCC(F)(F)CC1 145068068 LIFJKLGHHMCXCK-GHMZBOCLSA-N 425.892 4.641 0 1 IJAF Cn1c(=O)ccc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4c3ccc(Cl)c4F)cccc21 145718417 BGUGJYPMCIUEJF-MRXNPFEDSA-N 429.879 4.755 0 1 IJAF COc1ccnc(OC)c1[C@@H]1C[C@@H](C)C(=O)N1Cc1cccc(-c2nc(Cl)cs2)c1 167575397 APJABJVOEWIGOA-CJNGLKHVSA-N 443.956 4.985 0 1 IJAF CC(C)C(=O)NCc1ccc(Cl)c(-c2nc(O)c3ccc(Br)cc3n2)c1 299837845 SARTZANIMQOQGA-UHFFFAOYSA-N 434.721 4.691 0 1 IJAF N[C@H](N=O)c1ccc2nc(-c3cccc(Nc4nc(-c5ccccn5)cs4)c3)[nH]c2c1 587021956 UAAYXMFPZIVMQV-HXUWFJFHSA-N 427.493 5.216 0 1 IJAF CCOc1n[nH]c(-c2nc3cc(C(=O)OC)c(Nc4ccccc4)c(F)c3[nH]2)c1Cl 587065375 PCMMZQKAMFYSHU-UHFFFAOYSA-N 429.839 4.674 0 1 IJAF OCc1ccc(-c2cc(Cl)cc(-c3nc4ccc(CN5CCOCC5)cc4[nH]3)c2)cc1 587067673 KBGPOYJZXQBWMZ-UHFFFAOYSA-N 433.939 4.875 0 1 IJAF C[C@@H]1CN(Cc2ccccn2)CC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587343902 KZCRCDGGAGHKMR-JWFGRAFASA-N 432.495 4.566 0 1 IJAF CCCc1c(O)ccc2c1O[C@](CCC(=O)OC)(c1ccc(Br)cc1)CC2=O 587456867 CAIDLWDFMJPNSD-QFIPXVFZSA-N 447.325 4.921 0 1 IJAF COC(=O)Nc1nc2ccc([C@@]3(C4CC4)CC(=O)c4ccc5c(c4O3)CCCC5)cc2[nH]1 587527640 UQLVJCFBLOHVJI-VWLOTQADSA-N 431.492 4.891 0 1 IJAF CCOc1ccc(-c2nn(Cc3ccccc3OC)c(=O)c3ccccc23)cc1OCC 587668972 JJEUZMBOXGBTQV-UHFFFAOYSA-N 430.504 4.918 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn3c(Br)cccc3n2)N1 587678421 CCMPZKIOCFFFQP-VVVCHXIZSA-N 439.126 4.622 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2n[nH]c3ccc(Br)cc23)N1 587682847 LTZXVHCIYKBSFD-CQLKUDPESA-N 439.126 4.851 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(NC(=O)C(F)(F)F)c2)N1 587709236 JNRIHGJFNKQDPP-ABKXIKBNSA-N 431.227 4.713 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(NC(=O)C(F)(F)F)cc2)N1 587710027 PZARHNORBAMAHS-MLCYQJTMSA-N 445.254 4.887 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(NC(=O)OC(C)(C)C)nc2)N1 587742412 KXORXBYLMAYHSF-VOJFVSQTSA-N 436.325 4.954 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1c(N)cccc12 587746989 OJJANXHLICDVEN-DAOPMYJZSA-N 437.312 4.541 0 1 IJAF CCOC(=O)[C@@H]1CC[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587793396 DWHCGZRDKVCYFZ-XNVILDLWSA-N 432.333 4.807 0 1 IJAF CCOC(=O)[C@]1(F)CCCC[C@]12c1ccc3c(c1CCN2C(=O)OC(C)(C)C)NCCC3 961777210 OCDYPYNEOPKQEG-RPBOFIJWSA-N 446.563 4.879 0 1 IJAF COc1cccc2c3c(cnc12)CCN[C@]3(c1c(C)cccc1C)[C@@H]1CCC[C@H]1C(=O)O 963038214 RRQOEHVOLZVIPW-ZOIIRCJOSA-N 430.548 4.750 0 1 IJAF CCOC(=O)C[C@]1(c2ccccc2Br)c2ccc(F)cc2C[C@@H]2CCCN21 963094964 BTSKRWFUHGNHBZ-HTAPYJJXSA-N 432.333 4.806 0 1 IJAF COc1c2occc2c(OC)c2c(=O)c(-c3cc(-c4ccc(F)cc4)nc(O)n3)c(C)oc12 1772593567 RNVQSQDRUJUHPC-UHFFFAOYSA-N 448.406 4.834 0 1 IJAF FC(F)(F)Oc1ccc(CNC[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)cc1 1772624662 MIPNIPMGWPJOCH-KOMQPUFPSA-N 444.461 4.568 0 1 IJAF COc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)ncnc2c1 1857552228 QLZFVKUNRWLYPC-UHFFFAOYSA-N 431.414 4.557 0 1 IJAF CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C 2356822400 FVCUGFUDQJFILW-FLEPJGNNSA-N 432.645 4.653 0 1 IJAF COc1cc(OC)c([C@@H]2[C@@H](C)[C@@H](C)[C@@H]2c2cc(OC)c3c(c2OC)OCO3)cc1OC 14610331 JBJQHNMYAWPHMI-WVGOSAFVSA-N 430.497 4.612 0 1 IJAF biogenic,in-vitro CN(C)c1nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2n1C 40767042 KTKFYAKLGPAHKA-UHFFFAOYSA-N 435.940 4.720 0 1 IJAF O=C(C1=C[C@H](c2ccc3c(c2)Cc2ccccc2-3)C[C@H](OCCCCO)O1)N1CCCCC1 95784598 GWGALJKGNIASRL-WXVAWEFUSA-N 447.575 4.773 0 1 IJAF N[C@H]1CCC[C@@H](c2ccncc2CC(=O)c2cccc(-c3cc(F)cc(F)c3F)n2)C1 96177691 OVBCIUGLCFQTRA-PBHICJAKSA-N 425.454 4.971 0 1 IJAF Cc1ccc(NC(=O)C(=O)NC2CC3(CCCCC3)NC3(CCCCC3)C2)cc1Cl 96915538 WGQPHCCQWCIUNH-UHFFFAOYSA-N 432.008 4.861 0 1 IJAF COc1cc(-c2nc(Nc3ccc(C(F)(F)F)cc3)n(C)n2)ccc1-n1cnc(C)c1 141534719 DDXQJLHPRQXEIT-UHFFFAOYSA-N 428.418 4.747 0 1 IJAF COc1cc(-c2cc(-c3ccc4c(c3)OCO4)nc(-c3ccncc3)n2)cc(OC)c1OC 169351924 UQOYPXAFRFXPPD-UHFFFAOYSA-N 443.459 4.627 0 1 IJAF CN(C[C@]1(c2ccccc2)CC(=O)[C@@H](SCCc2ccccc2)C(=O)O1)c1ccccc1 169684735 JNJFNBMXLSUTRD-VPUSJEBWSA-N 445.584 4.879 0 1 IJAF Cc1n[nH]c(C)c1-c1cnc2ccc(NC(=O)N[C@H](C)CCCc3ccccc3)nc2n1 169704104 IIAJWBPEBWWBOO-OAHLLOKOSA-N 429.528 4.565 0 1 IJAF COC(CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1)OC 169711163 MGRVYPIMNDNBRD-TYKWCNGQSA-N 442.600 4.686 0 1 IJAF CCOC(=O)C1=C(c2ccc(OC)cc2)N=C(C)[C@H](C(=O)OCC)[C@@H]1/C=C/c1ccccc1 169715070 BSNMFOUDXDQKIK-HEIXFDNSSA-N 447.531 4.953 0 1 IJAF O=C(O)C[C@H](NC(=O)c1cccc(-c2ccccc2F)n1)c1ccc(C(F)(F)F)cc1 261188277 YEWUFAKOIOCOLN-IBGZPJMESA-N 432.373 4.852 0 1 IJAF Cc1nc2cccc3c2c(c1[C@H](c1ccc(O)cc1)[C@@H]1C(=O)Oc2ccccc2C1=O)CC3 587216959 RQYHRYPWHJDNOX-UIOOFZCWSA-N 435.479 4.897 0 1 IJAF CCOC(=O)Cc1ccccc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587349371 PQWABISGQCLPRA-RSXGOPAZSA-N 434.463 4.911 0 1 IJAF CCOC(=O)Cc1cccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1F 587566643 AHIQYECHZZVMSW-SQJMNOBHSA-N 436.435 4.514 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCC=C(NNc1ccc(F)cc1)C2 587568194 DNOZVQLWGOBBPS-DHLKQENFSA-N 432.451 4.916 0 1 IJAF CC(C)(C)OC(=O)N1CCCC[C@@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587592460 HPDOKYMSBSNQJO-DVECYGJZSA-N 425.481 4.514 0 1 IJAF Cc1nn(C)cc1-c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)C(F)(F)Cl 587621332 ATXXNPZSRFSKNO-UHFFFAOYSA-N 442.651 4.530 0 1 IJAF CCOc1ccc(-c2nn(C(=O)c3ccccc3OC)c(=O)c3ccccc23)cc1OCC 587671188 LBYHCDRNSFGMDA-UHFFFAOYSA-N 444.487 4.558 0 1 IJAF CCOC(=O)CCC[C@]1(C(F)(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587704319 IOTIKWSRKHLVPC-QFYYESIMSA-N 426.248 4.613 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccncc2NC(=O)OC(C)(C)C)N1 587742641 LHDKGVIQINOTTE-BBATYDOGSA-N 436.325 4.954 0 1 IJAF COc1cccc([C@]2([C@H](C)CN(C)C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587743736 XUFJQJKULSZACW-GTQRCTGISA-N 435.381 4.572 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3cccnc3C(=O)O)cc2)N1 587770406 JLLBRYZAEAXTHC-FKIZINRSSA-N 441.300 4.972 0 1 IJAF COC(=O)c1ccc([C@]2(c3cc[nH]c3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587791976 NQSKLNKIKXQCCQ-MCMMXHMISA-N 443.316 4.529 0 1 IJAF COc1cc(/C=C/[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OC(C)=O 587809680 USPUGXJTWOYRMW-IAKGPCISSA-N 434.305 4.811 0 1 IJAF CCOC(=O)CC[C@@]1(c2cccs2)N[C@H](C)Cc2cc(Br)c(F)cc21 587846032 GHAALGDIZKVCLF-CWTRNNRKSA-N 426.351 4.771 0 1 IJAF COc1ccc(OC)c(-c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)c1OC 587926077 KTVLRPFCZITSQK-UHFFFAOYSA-N 447.207 4.917 0 1 IJAF CN(C)C12C[C@H](c3ccccc3)C(CN(C(=O)CCN3CCCC3)C1)[C@@H](c1ccccc1)C2 653890313 URVJCIGUBUYZQZ-QTYIPSGNSA-N 445.651 4.593 0 1 IJAF COc1cc(-c2ccc([C@H]3N[C@H](C(=O)C(F)(F)F)Cc4ccccc43)cc2)ccc1C=O 962730147 LXMLDEVRENFGOU-JTHBVZDNSA-N 439.433 4.910 0 1 IJAF CCOC(=O)C[C@@]1(c2ccccc2Br)c2ccc(F)cc2C[C@@H]2CCCN21 963094967 BTSKRWFUHGNHBZ-JTSKRJEESA-N 432.333 4.806 0 1 IJAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@](Cc2ccccc2Cl)([C@H]2CCCS2)N1 963216952 ATFYVDDWIVNMFJ-WMTXJRDZSA-N 438.980 4.821 0 1 IJAF COc1ccc2c(OCc3nnc4sc(-c5ccn(C6CCCC6)c5)nn34)ccnc2c1 1857651788 KBBCYQFONHJJOA-UHFFFAOYSA-N 446.536 4.905 0 1 IJAF COC(C)(C)[C@@H]1CC[C@@]2(C)C[C@H]1C(=O)[C@@]1(C=C(C)OC1=O)[C@H]2C=COC(=O)C=C(C)C 2356647337 IYGMLBRNOYTRCU-CIVSACELSA-N 430.541 4.503 0 1 IJAF CC1(C)[C@@H](O)C=C[C@@]2(C)[C@@H]1CC(=O)O[C@@]1(C)C3=CC(=O)O[C@H](c4ccoc4)[C@]3(C)CC[C@H]21 8681217 NCNXULVCMORARX-OEWJHQLESA-N 440.536 4.505 0 1 IJAF CCN1c2ncc(COc3cccc4[nH]ccc34)cc2C(=O)N(C)c2ccc(Cl)nc21 13780569 XAOCHCDXSANPFN-UHFFFAOYSA-N 433.899 4.938 0 1 IJAF CNc1ccccc1N1CCN(CCCCCC(=O)N[C@H]2CCCc3ccccc32)CC1 14976004 MOARTSKNGANIHC-DEOSSOPVSA-N 434.628 4.605 0 1 IJAF CC1(C)CCC(C)(C)c2cc(OCCOc3ccc(CC(C(=O)O)C(=O)O)cc3)ccc21 27095206 MUKUCEZHDXXXQT-UHFFFAOYSA-N 440.536 4.821 0 1 IJAF CN(C)[C@@H]1CCN(c2ccc(-c3coc4cc(Oc5ccc(F)cc5)ccc4c3=O)cn2)C1 36351556 WSQVGZGGLQLIDC-LJQANCHMSA-N 445.494 4.927 0 1 IJAF O=C(O)C1CCN([C@H]2CC[C@@]3(C2)C(=O)c2cc(F)ccc2Sc2ccccc23)CC1 64446714 GSUXFSXZSCBDQK-XDHUDOTRSA-N 425.525 4.760 0 1 IJAF CC[C@H](Oc1ccc(C(F)(F)F)cc1-c1ccc(S(=O)(=O)CC)cc1C)C(=O)O 71340318 GCJIORHCPZEYFY-KRWDZBQOSA-N 430.444 4.716 0 1 IJAF Cc1ccc(-c2nc3c(NCCc4cccc(F)c4)ncnc3n2CCN2CCCCC2)o1 82179605 YWKRGVDSNUGZJH-UHFFFAOYSA-N 448.546 4.674 0 1 IJAF O=C(Nc1ccc(Cl)c(F)c1)C(=O)NC1CC2(CCCCC2)NC2(CCCCC2)C1 96915528 KUIDXZITUWWSRV-UHFFFAOYSA-N 435.971 4.692 0 1 IJAF CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CNCCc1c[nH]c2ccccc12 98209351 VLWAROLSXORELU-UHFFFAOYSA-N 447.560 4.844 0 1 IJAF in-vitro CC(C)(C)OC(=O)N1CC=C(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)CC1 139805600 OFMBXJHGHMFZEC-UHFFFAOYSA-N 443.551 4.653 0 1 IJAF COc1ccccc1[C@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cc[nH]c2)cc1 169695034 LLSQMHHWFSTKIE-VXKWHMMOSA-N 430.504 4.579 0 1 IJAF COCc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(C2CCCC2)cc1 169696517 VURKUYDYGVBEPS-BJKOFHAPSA-N 433.548 4.989 0 1 IJAF COc1ccccc1N1C[C@@]2(CCC[C@](C)(Cn3cnc4ccc(C#N)cc43)C2)OC1=O 205512490 GLPFTNJYCDPWND-DQEYMECFSA-N 430.508 4.892 0 1 IJAF C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)N3CCCc4ccccc43)CC[C@H]12 253757078 RRUPVLIBPJJDSA-YRQZJKKCSA-N 432.608 4.879 0 1 IJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1cc(C)cc(Cl)c1 261156440 QBFFZUOSALAKQU-IBGZPJMESA-N 442.874 4.804 0 1 IJAF O[C@@]12[C@@H]3[C@H]4C[C@@H]5[C@@H]3[C@H]([C@H]3[C@H]5[C@@H]4[C@H]31)N2CCCCCCNc1ccnc2cc(Cl)ccc12 299838579 QQJLDTXKJFWIEG-YZCXEMOWSA-N 435.999 4.621 0 1 IJAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 299875312 CSWGCPXMFUPPDF-VMQGWWHWSA-N 438.612 4.566 0 1 IJAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H](C)CN(C)C)cc1 299880877 NAGKZPASFFPYPJ-HNKPZJSLSA-N 427.976 4.622 0 1 IJAF Cc1ccc(-n2cnnc2SCc2nc3cc(Br)c(C)nc3[nH]2)cc1Cl 586966519 PGWNDYFXNCKOLR-UHFFFAOYSA-N 449.765 4.864 0 1 IJAF Cc1cc(F)c2[nH]c(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@@H](C)C3)nc2c1 586968503 PCMANDMTDMQIKE-GJZGRUSLSA-N 437.544 4.860 0 1 IJAF O=C1c2ccccc2-c2cc(-c3cccc(N4C[C@H](C(=O)O)CC4=O)c3)nc3cccc1c23 587105020 LQQAINVTWBLAGO-MRXNPFEDSA-N 434.451 4.551 0 1 IJAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(Cl)c(Cl)cnc3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587239087 HPMQZCAEOWYPKX-SAUNLDPVSA-N 441.359 4.820 0 1 IJAF CC1=C[C@]2(CC(=O)N1Cc1ccco1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587337576 BJZYUGIFDWUXEA-UKILVPOCSA-N 433.435 4.558 0 1 IJAF CC(C)(C)OC(=O)N1CCC(C)([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587584419 XTIOLZFCMCNRPA-SIKLNZKXSA-N 439.508 4.760 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2Cl)(c2nccn2C)N1 587701288 WZXRPTRNEBDMBP-YUNKPMOVSA-N 434.740 4.801 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2cccnc2)(C(F)(F)F)N1 587703400 GRDZMBMAMWDAOU-QGHHPUGFSA-N 431.227 4.548 0 1 IJAF CCOC(=O)C[C@@]1(c2ccc(F)c(F)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587724914 MLAUZJRFNMCXJH-GIPWTMENSA-N 442.275 4.597 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCC[C@@H]2NC(=O)OC(C)(C)C)N1 587749407 PFNNMJSNTUNYBG-GIJMVEMTSA-N 427.358 4.785 0 1 IJAF COCCCOc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587798842 ZQWJTQPNVAJAMS-ZSEKCTLFSA-N 438.337 4.636 0 1 IJAF COc1ccc([C@@]2(CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)c1 587809875 RJEXRKKQUCXRLX-YEJXKQKISA-N 436.321 4.548 0 1 IJAF CCN(c1cc(Cl)cc(C(=O)NCc2c(C)cc(C)nc2OC)c1C)C1CCOCC1 653713214 HBKVWFCXHBAMNE-UHFFFAOYSA-N 445.991 4.604 0 1 IJAF O=C(C[C@]1(C(F)(F)F)NC2(CC2)Cc2ccc(Br)cc21)c1ccccn1 961326172 RGTOIEAFVQHPOB-SFHVURJKSA-N 425.248 4.553 0 1 IJAF CNC(=O)c1cc([C@]2(c3cccc(Cl)c3Cl)NCCc3cc(C)c(F)cc32)cn1C 962380657 XQYMUXAQKBCHGP-HSZRJFAPSA-N 446.353 4.577 0 1 IJAF O=Cc1c(Cl)c([C@@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc2ccccc12 962642703 QWFRTCAUANDGQV-UYAOXDASSA-N 449.812 4.893 0 1 IJAF CC(C)(C)NS(=O)(=O)c1ccc([C@@H]2c3ccsc3CCN2Cc2ccco2)cc1 962711612 UCCQUMDJHBKMJU-OAQYLSRUSA-N 430.595 4.566 0 1 IJAF CN1CCc2c(Br)cccc2[C@]1(c1ccc(C2OCCO2)s1)C(F)(F)F 963290144 UMXPGMQRFCYABO-KRWDZBQOSA-N 448.304 4.850 0 1 IJAF 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439.450 4.908 0 1 IJAF N[C@H](N=O)c1ccc2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)[nH]c2c1 587165617 GMQDCFMSWINJTN-HSZRJFAPSA-N 441.470 4.763 0 1 IJAF C=CN1CCCC[C@H]([C@]2(C3CC3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O 587336914 ANIWDOFDOQKZQS-KJOQGJGQSA-N 435.495 4.811 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(Br)c(O)c(Br)c1)O2 587378031 RIKYTLWYXVBMGM-CQSZACIVSA-N 427.092 4.514 0 1 IJAF COc1ccc([C@]2(c3c(Cl)ncnc3Cl)CC(=O)c3cc(C)cc(N)c3O2)cc1 587378344 BJNUXUWDNFNFPW-NRFANRHFSA-N 430.291 4.592 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(Cl)c(O[C@@H](C)C(=O)O)c(OCC)c1)CC2=O 587458853 FTHPIICGYDUJBF-HXPMCKFVSA-N 448.899 4.955 0 1 IJAF O=C(O)CCC[C@]1(c2cc(F)cc(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573362 WBYOHILXDREFQX-ZJSXRUAMSA-N 440.398 4.782 0 1 IJAF CC(C)(C)OC(=O)NC1CC2(C1)CC1(C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581017 UPNMLFYVFQCLAL-CBFCQWHMSA-N 437.492 4.560 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H]2CCCCN2C(=O)OC(C)(C)C)N1 587767028 HUVNJRDZQFOEFL-IGNZVWTISA-N 427.358 4.953 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C2CCN(C(=O)OC(C)(C)C)CC2)N1 587772353 ZZTSGCILQWKFCT-YEJXKQKISA-N 441.385 4.985 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@@H](C)CN1C[C@H](C)O[C@H](C)C1 587860123 PEEMEPPSNDRTSH-SOUVJXGZSA-N 440.371 4.641 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ncc(Br)nc1Cl 587861157 KWYRTOIERWDSGV-UHFFFAOYSA-N 433.615 4.773 0 1 IJAF COc1ccc([C@H](C)[C@@H](OC(C)=O)c2ccc3c(c2OC)C=CC(C)(C)O3)nc1OC 653751504 CJCVSAUYNAMSDS-LHSJRXKWSA-N 427.497 4.700 0 1 IJAF COc1ccc(OC(F)(F)F)cc1-c1cc(F)cc([C@@H](CC(=O)O)c2ncco2)c1 1772645233 IORXRGGBCWZXGE-MRXNPFEDSA-N 425.334 4.995 0 1 IJAF CC(=CCCC=C(C)CC[C@H](O)[C@@](C)(O)CCO)CCC=C(C)CC[C@H](O)C(C)(C)O 2356708268 JGHGYOFUBJGVCB-GNKBHMEESA-N 440.665 4.572 0 1 IJAF O=C(N[C@H](c1ccc(Cl)cc1)c1cnccn1)C1CCN(CCCc2ccccc2)CC1 61926095 DSPLUNIJUHDDJM-RUZDIDTESA-N 448.998 4.680 0 3 IJAF O=S(=O)(c1ccc(F)cc1)N1CCCc2nc(-c3ccc(Br)cc3)ccc21 199725829 YIHNGMCINZIFIL-UHFFFAOYSA-N 447.329 4.792 0 3 IJAF CC[C@H](C)[C@@H](CO)NC(=O)c1c(-c2ccccc2Cl)noc1-c1ccccc1OC 774726 JSGILRDLLCCJHO-KBXCAEBGSA-N 428.916 4.807 0 1 IJAF NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(C2CCCCC2)C2CCCCC2)CC1 13766188 CZXNACPIFMZJFW-QNAFOZIXSA-N 445.692 4.778 0 1 IJAF COc1cc(-c2nnn[nH]2)ccc1COc1cccc(OCc2ccc3ccccc3n2)c1 28218677 CHXQCLMOLYROJP-UHFFFAOYSA-N 439.475 4.582 0 1 IJAF O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2nnc(Cl)c3ccccc23)CC1 28396564 NXJLAIQXGMCIOD-UHFFFAOYSA-N 435.837 4.656 0 1 IJAF COc1cc2c(cc1OC)Nc1ncnc(Nc3cccc(Br)c3)c1NC2 35933815 GMVZFARWPGHHOU-UHFFFAOYSA-N 428.290 4.669 0 1 IJAF CN(C)C(=O)c1ccc(-c2ccc(Oc3cncc4sc(-c5nnn[nH]5)cc34)cc2)cc1 40950038 FEEXBZJKUGASDW-UHFFFAOYSA-N 442.504 4.638 0 1 IJAF Cc1ccc(-c2nc3c(NCc4ccc(F)cc4)ncnc3n2CCN2CCCCC2)o1 82185741 CYNACRXAVZCOEP-UHFFFAOYSA-N 434.519 4.632 0 1 IJAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](C)c1ccc(F)cc1 82210858 CBPRSZDEGVKQKX-KBTUKFDYSA-N 430.564 4.536 0 1 IJAF COc1cncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCOCC4)cc3)n2)c1 96174451 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440.293 4.821 0 1 IJAF CN(C)c1ccc(Br)cc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587542850 YTGZMWAXPWVNQA-KNQAVFIVSA-N 440.293 4.924 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cn2ccc(Br)cc2n1 587545948 UBKWVLQKAJEIHU-RXVVDRJESA-N 437.249 4.505 0 1 IJAF Cc1ccc([C@@]2(CCn3ccnc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587753806 JOXRQOMFWJRCBI-KSFYIVLOSA-N 428.349 4.961 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(C2CCN(C(=O)OC(C)(C)C)CC2)N1 587770781 USFUGBQIGAEWJX-ASSNKEHSSA-N 441.385 4.985 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@H]2CCCN(C(=O)OC(C)(C)C)C2)N1 587777249 ZTZLYWNHUUNATP-XLDJFRKUSA-N 441.385 4.985 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@@H](C)Oc2ccc3ccc(=O)oc3c2)N1 587845151 YWMYCNMHAJBJDP-VJBOLBCHSA-N 446.316 4.912 0 1 IJAF CC(=O)Oc1ccc([C@]2(c3cc(F)c(F)c(F)c3)NCCc3ccc(F)c(C)c32)cc1 962148255 SIALTLDAIPKWTK-XMMPIXPASA-N 429.413 4.914 0 1 IJAF COc1cccc2cc3c(nc12)[C@@](c1cc(C)cs1)(c1ccccc1C(=O)O)NCC3 963054571 IERDHXZLFJNBQO-VWLOTQADSA-N 430.529 4.749 0 1 IJAF CCOC(=O)CC[C@@]1(c2ccccc2CN2CC=CC2)c2c(F)cccc2C[C@H]2CCCN21 963118403 ZIXBFJQJSXJRGW-QDPGVEIFSA-N 448.582 4.805 0 1 IJAF COc1ccc2c(c1OC)[C@]1([C@@H](C)CC[C@H]1C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963807636 KWEFCVPEULXXID-LODLUUQYSA-N 446.547 4.714 0 1 IJAF CC=C[C@@H]1[C@@H]2C[C@H](C)CC[C@@H]2[C@](C)(O)[C@@H]2Oc3c(-c4ccc(O)cc4)cnc(O)c3C(=O)[C@H]12 2356405328 PNTWBWUDGNXMNE-YLVFWLAPSA-N 449.547 4.729 0 1 IJAF CC(C)=CCCC(C)=CCc1ccc(O)c(C(=O)c2c(O)cc(C=O)cc2C(=O)O)c1O 2356710543 HTPFCQBRMHUAEU-UHFFFAOYSA-N 438.476 4.780 0 1 IJAF COc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1OC1CCCC1 43123587 ZXEJWPWMSJXNCZ-UHFFFAOYSA-N 436.537 4.642 0 3 IJAF CCOc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCc2ccccc2OC)cc1 767682 AZUZMRPKBRZMQQ-UKILVPOCSA-N 430.504 4.502 0 1 IJAF O=C(COc1cc(F)cc(C(F)(F)F)c1)N(Cc1cccc(Cl)c1)C1CCNCC1 13437326 YCMQWLNVCKPVCD-UHFFFAOYSA-N 444.856 4.658 0 1 IJAF Cc1ccc2c3c(ccc(N(C)Cc4ccc(S(=O)(=O)c5ccccc5)cc4)c13)N=C2N 13450137 SZSKLLKKILTYOQ-UHFFFAOYSA-N 441.556 4.968 0 1 IJAF COc1ccc(-c2oc3c([C@@H](C)c4ccc(O)cc4)c(OC)cc(O)c3c(=O)c2O)cc1 14758642 FHPVJDIAUBFEDI-ZDUSSCGKSA-N 434.444 4.746 0 1 IJAF biogenic CCO[C@@]12Cc3c(oc4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@]31CCN(CC1CC1)[C@H]2C5 27623694 WGBLEWOROOAZNK-GBQNYCKYSA-N 443.543 4.882 0 1 IJAF CCOCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccnc(N[C@@H](C)c2ccccc2)n1 28525608 HDXGJJFLFXFFHX-INIZCTEOSA-N 434.471 4.872 0 1 IJAF CCOC(=O)[C@@H]1CS[C@H](c2ccc(C(F)(F)F)cc2)N1C(=O)/C=C/c1ccccc1 45301521 FUNNPPBGWDXMOW-RYQVPKHVSA-N 435.467 4.925 0 1 IJAF COc1ccc(CC(Cc2ccc(OC)cc2)NC[C@@H](O)c2cccc(Cl)c2)cc1 45322919 CSKIPGJVXKEUMP-RUZDIDTESA-N 425.956 4.834 0 1 IJAF O=C1/C=C/[C@@H](O)[C@@H]2C[C@@H](O)C[C@H]2/C=C/CCC[C@H](CCc2ccc(C(F)(F)F)cc2)O1 103146827 BVKHRFLVYOCGMF-JDGPEGMASA-N 438.486 4.594 0 1 IJAF CCc1cc(C(=O)N(Cc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)C(C)=O)n(C)n1 103184184 LZUWKTVPALTJLZ-UHFFFAOYSA-N 445.441 4.983 0 1 IJAF O[C@H]1C[C@@H](c2ccccc2)N(Cc2cccs2)C[C@@H]1n1cc(-c2ccc(F)cc2)nn1 195394269 CWIDKNYRKVJIET-HJOGWXRNSA-N 434.540 4.695 0 1 IJAF C[S@](=O)c1ccc(NC(=O)c2cccc([S@@](=O)Cc3ccc(Cl)cc3)c2)cc1 220637616 KHVZUGOGEHTJJT-NSOVKSMOSA-N 431.966 4.638 0 1 IJAF Cc1cc2nc(-c3sccc3S(=O)(=O)Nc3cccnc3)[nH]c2cc1Br 586952901 KORGPOZPVNIUGY-UHFFFAOYSA-N 449.355 4.558 0 1 IJAF NS(=O)(=O)c1cccc2nc(-c3cc(-c4ccccc4)nc4c(Cl)cccc34)[nH]c12 587082405 MWOHQJWJXQRRQN-UHFFFAOYSA-N 434.908 4.746 0 1 IJAF Cc1ccc2c3c(c(CC(=O)O)c(-c4ccc5c(c4)CCC(=O)N5)nc13)-c1ccccc1C2=O 587096077 FOHDPBLTAWHDKL-UHFFFAOYSA-N 448.478 4.933 0 1 IJAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc3ncccc3c2[nH]1 587140679 IMVMJPIJMYIWIX-LJQANCHMSA-N 446.935 4.969 0 1 IJAF N[C@]1(c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)C[C@H]1c1ccccc1F 587155694 KGYVMHPGRAFJHV-XXFAHNHDSA-N 430.199 4.705 0 1 IJAF CC(C)COc1cc2nc(Cc3cc(F)cc4c3OCOC4)[nH]c2cc1Br 587170512 BHLJMEVGWMTFDZ-UHFFFAOYSA-N 435.293 4.957 0 1 IJAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(F)c(F)c(F)c3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587240015 PVVVHXFXFLAYDE-NTJPFVKBSA-N 425.451 4.535 0 1 IJAF CCOC(=O)[C@@]1(c2cc(C)cc(C)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587349831 QPWBMRDJZHEZCX-BVAGGSTKSA-N 434.463 4.966 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(Br)cc1OCCCO)CC2=O 587457023 DKKZJMUAZGYBRU-FQEVSTJZSA-N 435.314 4.575 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](COC(=O)c1ccccc1N)(c1ccccc1)CC2=O 587468128 BGLHEBOGUQZDKE-SANMLTNESA-N 431.488 4.645 0 1 IJAF CCCc1c(O)ccc2c1O[C@H]([C@H]1NC(=O)c3c(-c4ccccc4)csc3N1)CC2=O 587492495 AEFNCBFMLOHZTC-UGKGYDQZSA-N 434.517 4.589 0 1 IJAF Cc1nc(-c2ccc(C)n2C)sc1[C@@]1(C(=O)O)CC(=O)c2ccc3c(c2O1)CCCC3 587532683 RWAMNRPIPLCCPT-XMMPIXPASA-N 436.533 4.590 0 1 IJAF CC(C)CS(=O)(=O)c1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587606698 IVEIBNPEUSKKTM-URXFXBBRSA-N 438.501 4.525 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(C(=O)OC(C)(C)C)CC2(F)F)N1 587723644 YHNHIXSUQDOVEE-ADLMAVQZSA-N 449.311 4.594 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@H]2CCCN2C(=O)OC(C)(C)C)N1 587761111 OMBCTEATYSZCTK-ASNKJTAVSA-N 427.358 4.737 0 1 IJAF CCOc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OC(=O)CC 587801327 KAMNTDIGZLGRNR-QKVFXAPYSA-N 436.321 4.926 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(OC3CCOCC3)cc2)N1 587832800 CYTQCEKSSLJCLZ-JLCFBVMHSA-N 434.349 4.944 0 1 IJAF CN(C)C(=S)Oc1cc(Br)ccc1[C@@H]1c2ccc(F)cc2C[C@@H]2CCCN21 963103629 LHPKKGMXAPYIOX-JXFKEZNVSA-N 449.389 4.923 0 1 IJAF CCC(/C=C/C(=O)NC1(CC(=O)OC)CCC(CC)CC1)=C\c1ccc2c(c1)OCO2 1857605552 IRJZKZIASQXAKN-OHKGMABOSA-N 427.541 4.783 0 1 IJAF COc1ccc2c(c1OC)-c1cc(ccc1O)C=CC(=O)O[C@@H]1C[C@@H]2N2CCCC[C@@H]2C1 2356440943 XIBIBQUUXNVTKE-LQWHRVPQSA-N 435.520 4.704 0 1 IJAF C[C@@H]1CC[C@]2(C[C@@H]3O[C@@H]4[C@@H]5CC[C@@H]6C[C@H](O)[C@H](O)C[C@]6(C)[C@@H]5CC[C@]4(C)[C@H]3[C@H]2C)OC1 2356467682 ZVWCWPUAQHAINU-ISWOLBHGSA-N 432.645 4.560 0 1 IJAF CC[C@H](C)C(=O)O[C@@H]1c2cc3ccc(=O)oc3cc2O[C@H]1C(C)(C)OC(=O)[C@H](C)CC 2356755208 PZRSXSTVIDCSKN-OCYQJKLISA-N 430.497 4.552 0 1 IJAF CCOC(=O)[C@@H](Cc1ccccc1)C[P@@](=O)(OC)[C@@H](C)NC(=O)OCc1ccccc1 200551443 BLNJPHMWRBAUQX-SJAPOCPVSA-N 447.468 4.605 0 3 IJAF CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCc1ccccc1F 767609 HTBSURFFQJAINR-ZCYQVOJMSA-N 432.495 4.675 0 1 IJAF CC(C)(C)c1noc(-c2c(F)cccc2Cl)c1C(=O)N[C@H](CO)Cc1ccccc1 777215 ZTYOGUHHWJONQS-HNNXBMFYSA-N 430.907 4.765 0 1 IJAF CCN(CC)CCCn1cnc2ccc(-c3c(-c4cccc(C)n4)nn4c3CCC4)cc21 13684177 FNYQWZISNWTOFA-UHFFFAOYSA-N 428.584 4.948 0 1 IJAF COc1ccccc1NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(-c2ccc(Cl)cc2)c1=O 25408098 QRWIDWJNNGAUJB-AEFFLSMTSA-N 449.938 4.829 0 1 IJAF biogenic CNC(=O)[C@@H](C)N1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(OCc2cccc(F)c2)cc13 29476005 YMYGEOPFJNSLOI-BIIVWMMYSA-N 436.571 4.598 0 1 IJAF NCCc1ccc(OCC[C@H]2Oc3ccccc3N(Cc3ccc(Cl)cc3)C2=O)cc1 49115185 RPXYCOYVFLAOGC-XMMPIXPASA-N 436.939 4.605 0 1 IJAF COc1cc2c(cc1OC)C1=NN(C(=O)Nc3c(C)cccc3C)[C@@H](c3ccncc3)[C@@H]1C2 72183554 GEHMVLFTYSTJHJ-NLFFAJNJSA-N 442.519 4.881 0 1 IJAF OCC1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1 95559871 WLRYRZNBAXGEKR-UHFFFAOYSA-N 433.537 4.831 0 1 IJAF CCCCCn1cc(C(=O)N[C@@H](CC)CO)c(=O)c2ccc(Sc3ccccc3)cc21 95571837 GVRGHSATAUDCBX-SFHVURJKSA-N 438.593 4.844 0 1 IJAF O=C(NCc1ccccc1)[C@H](CCO)N1CCC(=C(c2ccccc2)c2ccccc2)CC1 96915186 TWSOJFGJOGAQAX-MHZLTWQESA-N 440.587 4.652 0 1 IJAF COc1ccc(N(C(=O)/C=C/c2ccc(OC)c(OC)c2)C2=C[C@H]3CC[C@H](C2)N3C)cc1 100484262 UYZXPQOEHKNFNJ-HZUWANSLSA-N 434.536 4.509 0 1 IJAF O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1ccc(-c2ccc(Cl)c(Cl)c2)cc1 114604454 JZPPQORUJDPAIY-UHFFFAOYSA-N 446.319 4.641 0 1 IJAF CC1=CC(=O)N(Nc2nc(Cc3ccccc3)nc3scc(-c4cccs4)c23)C1=O 138674481 MRAJKAANGHRLFH-UHFFFAOYSA-N 432.530 4.653 0 1 IJAF O=C(Nc1cc[nH]c(=O)c1)c1ccc(C(F)(F)F)cc1Oc1ccc(C(F)(F)F)nc1 143167118 BSCTXVDJXNZALB-UHFFFAOYSA-N 443.303 4.852 0 1 IJAF COc1ccc(F)cc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 169696243 IICAFSQOSKIMNC-GOTSBHOMSA-N 449.478 4.901 0 1 IJAF CSc1ccc(N2C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]2c2ccccc2OCC2CC2)cc1 169696742 AMZRNZZRYMVDCM-FGZHOGPDSA-N 437.561 4.696 0 1 IJAF CC(C)c1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)[C@H](C)c1ccccc1F 198919563 IKYRRZCLDPRGQK-CYBMUJFWSA-N 433.530 4.588 0 1 IJAF CCOc1cc(Oc2ccccc2)ccc1-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12 261088280 CZISQKOQGSAPPU-NDQYQSCMSA-N 430.508 4.798 0 1 IJAF CCCCCCC1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 299875591 DEJGXJFXOMEUSB-QLBJFCOMSA-N 438.568 4.949 0 1 IJAF O=S(=O)(/C=C\c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1)c1ccccc1 586925212 XCPQHUQJZKKDON-SREVYHEPSA-N 431.233 4.789 0 1 IJAF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4cc(C(F)(F)F)ncc4[nH]3)c2)cc1 586931138 MATDXJRKMCPRGU-UHFFFAOYSA-N 446.454 4.777 0 1 IJAF CC(C)(C)OC(=O)N1CCC2(CC1)Cc1c2nc2ccc(O)c3c2c1-c1ccccc1C3=O 586987982 JQNAZOKNSDTAIN-UHFFFAOYSA-N 442.515 4.977 0 1 IJAF C[C@]1(c2ccncc2Br)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587324892 VHDMTIRUHRFHIB-PZJWPPBQSA-N 428.257 4.963 0 1 IJAF COC(=O)[C@@H]1CCCc2ccccc2[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587348918 HSJSRHMIGPYPAM-DPPGTGKWSA-N 446.474 4.911 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1ccc(OCc4cnc(Cl)s4)c(OC)c1)[C@@H](C2)C3=O 587449175 FSJAYNXJSDDHTE-BTYIYWSLSA-N 443.908 4.881 0 1 IJAF COCCn1cc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587577606 OEPZBTTWONZHGX-JYFHCDHNSA-N 429.472 4.870 0 1 IJAF COC(=O)c1ccc2[nH]cc([C@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2c1 587589725 QHMVTBVPEWIAPZ-BWKNWUBXSA-N 429.428 4.537 0 1 IJAF CCOC(=O)[C@H](Cc1ccccc1)[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594761 ITSJYFYRZNQUAZ-NHZRIVAWSA-N 432.472 4.535 0 1 IJAF C[C@]1(c2cnc(Nc3cccnc3)s2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587611301 HVGJHVNKGXLPCD-WMZHIEFXSA-N 431.473 4.864 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2Cl)(c2nccn2C)N1 587696720 MGXNSIAJEURSBA-YUNKPMOVSA-N 434.740 4.801 0 1 IJAF Cc1ccc(NC(=O)[C@H](N=O)[C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)c1 587742478 LEOIHJHNPNCLJG-XFPJRNFQSA-N 448.336 4.728 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CN(C(=O)OCc3ccccc3)CC2)N1 587766197 GCXUXQIBZCPVDZ-QRQCRPRQSA-N 445.332 4.874 0 1 IJAF Cc1cccc([C@@]2(c3ccnc(C)c3)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1 962697246 GCEDKSUSXHTGHP-GGAORHGYSA-N 444.428 4.747 0 1 IJAF CCC(C)(C)[C@@]1(c2ccc(Br)cc2)NCCc2ccc(C(=O)N(C)C)cc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c1ccc([C@@H]2Cc3cc(O)ccc3[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]32)cc1 3783477 FBLUWZJAMLYBOQ-JVACCQEYSA-N 435.608 4.943 0 1 IJAF CN(C(=O)[C@H](NC(=O)OCc1ccccc1)c1ccccc1)[C@H]1CCCC[C@H]1N1CCCC1 6010256 SHOSXOJPKBDSIE-ISJGIBHGSA-N 449.595 4.520 0 1 IJAF CC1=NN(C(=O)c2ccccc2O)[C@H](c2ccccc2Cl)[C@H]1C(=O)Nc1ccccc1 6019096 SJCIYTOVYYJUNN-FCHUYYIVSA-N 433.895 4.874 0 1 IJAF Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2cccc(CCC(=O)O)c2)cc1 13474616 UANHNVXLCSJABR-UHFFFAOYSA-N 431.492 4.837 0 1 IJAF CCC(=O)N(c1ccccc1)C1CCN(C(=O)CCc2ccc(OC)c(Cl)c2)CC1 28703177 MDMFCHIVVINCMF-UHFFFAOYSA-N 428.960 4.715 0 1 IJAF O=C1c2ccccc2C(=O)N1CCOC(=S)Nc1ccc(Cl)c(Cl)c1Cl 45495012 IQFLGCGMCBBTFM-UHFFFAOYSA-N 429.712 4.656 0 1 IJAF Clc1ccc(CNc2ncnc3c2nc(-c2cccnc2)n3CCN2CCCCC2)cc1 82184956 TUBSDIPCIUCXMY-UHFFFAOYSA-N 447.974 4.640 0 1 IJAF O=C(c1ccc(F)cc1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95874107 NEWPXDOYLDDAMC-GMQQYTKMSA-N 444.550 4.558 0 1 IJAF Cc1nnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)c2ccccc12 96173195 LHBMNHBCDMSAEI-UHFFFAOYSA-N 439.563 4.829 0 1 IJAF C[C@H]1C[C@@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1F 168638525 WSTRRKGONYVANU-LBOSBVAVSA-N 446.498 4.915 0 1 IJAF C[C@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@@H]4C(=O)CC5=C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C 255207483 DQWPTGWKPLXJKS-FYKRIVIYSA-N 428.613 4.893 0 1 IJAF CC(C)CC(=O)C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@]21C)[C@]1(C)C[C@@H](O)[C@@H](O)C[C@H]1[C@H](O)C3 255219829 IMRQWDHPDPQFBA-GMKJAIQYSA-N 432.645 4.653 0 1 IJAF COc1ccc2ccc(=O)oc2c1C1=NN(C(C)=O)[C@@H](c2ccc(C(F)(F)F)cc2)C1 299870355 WDOAYOZFOMPXSJ-QGZVFWFLSA-N 430.382 4.518 0 1 IJAF Cc1cc(Cc2nc3ccc(I)cc3[nH]2)ccc1Br 586978132 XXEBVAIIEBONBQ-UHFFFAOYSA-N 427.083 4.829 0 1 IJAF CC(C)(C)OC(=O)N1CCc2scc(-c3nc4cncc(Br)c4[nH]3)c2C1 587031195 BQBSWXSKOMXIKS-UHFFFAOYSA-N 435.347 4.742 0 1 IJAF COCCN1C(=O)CC[C@H](c2nc3ccc(C(C)=O)cc3[nH]2)[C@H]1c1ccccc1Cl 587063245 QTIOXVFOWGTIJC-HTAPYJJXSA-N 425.916 4.513 0 1 IJAF Cc1csc([C@](O)(Cc2nc3cc(Br)c(C)c(C)c3[nH]2)C(F)(F)F)n1 587094867 VDUSIXJNYCLZLK-OAHLLOKOSA-N 434.281 4.700 0 1 IJAF Cc1nc([C@@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2ccnc(N)c2[nH]1 587116724 AAAUKTWPJKPTPX-VIFPVBQESA-N 447.490 4.868 0 1 IJAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccc(OCCN(C)C)cc4[nH]3)c(F)c2)c1 587147547 SVJFZCMOPFUEPY-UHFFFAOYSA-N 449.482 4.683 0 1 IJAF CC[C@@H](C)n1ncc(I)c1-c1nc2c(Br)cccc2[nH]1 587181009 LDQLUYLBEMTEFH-MRVPVSSYSA-N 445.102 4.765 0 1 IJAF Cc1c(Br)cc2nc(C3(NC(=O)OC(C)(C)C)CCC(=O)CC3)[nH]c2c1C 587236016 VPIIAGWBCVLBRI-UHFFFAOYSA-N 436.350 4.805 0 1 IJAF COc1nc(N2CCCC2)ccc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587347203 TYMUIQCXFXJAGT-ZEQKJWHPSA-N 448.494 4.809 0 1 IJAF CC[C@]1(c2ccc(OC[C@H]3CO3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587354964 CBNXRXQPOPQIKG-BBVWWWHTSA-N 434.463 4.973 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1ccc(OC(F)(F)F)cc1Br)[C@@H](C2)C3=O 587423121 QZHGJRJFGLXHSW-SJCJKPOMSA-N 429.188 4.845 0 1 IJAF COc1cc2c3c(c1)O[C@@](c1ccc4c(c1)CCC(=O)N4)(c1c(F)cccc1F)[C@@H](C2)C3=O 587423977 MMKRMZOIIHLJOH-MRDQGFSESA-N 447.437 4.549 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](COc1ccccc1)(CP(=O)(OC)OC)CC2=O 587482929 FPYKRJKTNMSCNT-QFIPXVFZSA-N 434.425 4.614 0 1 IJAF C[C@@]1(c2ccc(S(=O)(=O)N3CCCCC3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587531772 JJNFDAGFLNFJKQ-VWLOTQADSA-N 439.577 4.621 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(Br)ccnc1Cl 587538213 DJDQBMAURUSAEE-QAPCUYQASA-N 432.657 4.906 0 1 IJAF CC(C)(C)OC(=O)N1CCC(C[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587584060 VPPKVLZETYPJED-RTWAWAEBSA-N 439.508 4.760 0 1 IJAF CCOC(=O)C[C@@]1(c2ccc(Cl)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587699344 KFIIGQRCQHFURV-ODXCJYRJSA-N 440.740 4.973 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Cl)cc2)(c2cnccn2)N1 587705545 YDHZZRJHFNKKTP-MPBGBICISA-N 432.724 4.858 0 1 IJAF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC(F)F 587716595 JPYJPNLCLBPCOD-APBUJDDRSA-N 430.264 4.864 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCc2ccccc2)([C@H]2CCCNC2)N1 587795050 NGECRJJUACYKAV-BVZALQNUSA-N 431.393 4.950 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nc(-c2ccco2)cc(C(F)F)n1 587869025 XSJJCENNVJESIY-UHFFFAOYSA-N 437.328 4.949 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1-c1nc(-c2cn(C)nc2C)cc(C(F)(F)F)n1 587870594 DUKJFSLNCVPYLI-UHFFFAOYSA-N 446.408 4.595 0 1 IJAF Cc1cccc(C(=O)Nc2cc(-c3cnn(CCC(C)C)c3)ccc2N2CCN(C)CC2)c1 653850206 XJNCKGRWUPMMIG-UHFFFAOYSA-N 445.611 4.909 0 1 IJAF COc1c(F)cc([C@@]2(C)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1F 962962574 WEKNGZAHTCZQQE-HXUWFJFHSA-N 427.413 4.907 0 1 IJAF CCCN1[C@H](C)Cc2ccccc2[C@]12CCN(C(=O)OC(C)(C)C)C[C@H]2[C@@H]1CCOC1 963232018 CCJUMARZSRBYTL-BCHMZHATSA-N 428.617 4.832 0 1 IJAF COc1ccc(-c2nnc(SCc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)o2)cc1 1857599393 QZBCLUNGGNOPKS-UHFFFAOYSA-N 442.504 4.885 0 1 IJAF Nc1cccc(-n2cc(-c3ccc(-n4nc(C(F)(F)F)cc4C(F)(F)F)cc3)nn2)c1 1857628869 QOMKQLKOXYMFBD-UHFFFAOYSA-N 438.335 4.740 0 1 IJAF CO[C@@H]1CC(=O)[C@@H]2[C@H]3C[C@H]4CC[C@@]56CC[C@H](Cc7ccccc7)[C@@H]5C=CC[C@@]4([C@]12O)[C@@]36C 2356321839 YPWIFSMKBIWMAP-SQGFWKNQSA-N 432.604 4.973 0 1 IJAF C[C@@H](CCC(=O)N(C)CC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356850305 PPDYNVKBDBQLEM-LQSOBAEISA-N 447.660 4.966 0 1 IJAF O=C(CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1)c1cc2ccccc2o1 4165988 OOOJHZFXPHJLDO-OAHLLOKOSA-N 425.535 4.907 0 3 IJAF aggregator CN(CCc1ccccc1)[C@@H](CCc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2 72138213 OUEYLNMWCLQSIB-DEOSSOPVSA-N 430.548 4.572 0 3 IJAF CCC[C@@H]1O[C@@H]2C[C@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SC)O1 27552578 AUWLUCGWNSMPSW-PSDDEMKSSA-N 438.605 4.792 0 1 IJAF CC(=O)OCc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1 29471581 ZWVTYTWEECSXOA-ZRDIBKRKSA-N 449.869 4.807 0 1 IJAF Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCCC3=O)CC2)nc1 40408421 FWKBFPQWMNWVEP-UHFFFAOYSA-N 446.576 4.984 0 1 IJAF Cc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)O)c2C)cc1 53296416 MAQBPYJYNOISMO-WQRHYEAKSA-N 430.464 4.775 0 1 IJAF Cc1cccc(C)c1Sc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1 72183559 JMWORWQLZQVPDR-UHFFFAOYSA-N 442.588 4.839 0 1 IJAF CCOC(=O)c1ccc(/C=C/[C@H]2CN3CC[C@H]2C[C@@H]3[C@@H](O)c2ccnc3ccccc23)cc1 84615993 MKSXYWBZRZBLAV-NEANNJHLSA-N 442.559 4.869 0 1 IJAF O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1cccc(-c2cc(Cl)cc(Cl)c2)c1 114627857 PLGFBGOBKYXDOF-UHFFFAOYSA-N 446.319 4.641 0 1 IJAF Cc1cc(-c2cnn(CC(C)(C)C(=O)O)c2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 143278769 FACMCFLFVNCSDA-QFIPXVFZSA-N 430.426 4.748 0 1 IJAF C[C@H](NC(=O)[C@H]1CC[C@@H]2C[C@H]2N1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1 147662346 ZKQTWQCSJKZHFV-FEHMIHBQSA-N 446.469 4.634 0 1 IJAF Cc1nn(Cc2ccc([S@@](=O)Cc3ccc4ccccc4c3)cc2)c(C)c1CC(=O)O 168958760 MRZNMWXZRAZCMN-WJOKGBTCSA-N 432.545 4.636 0 1 IJAF O=C(c1ccc2c(c1)[nH]c(=O)c1cnn(C3CCCC3)c12)N1CCc2cc(Cl)ccc21 169250281 CFEFQEFHCKMIOG-UHFFFAOYSA-N 432.911 4.849 0 1 IJAF COc1ccc([C@@H](N)CCCCCC[C@@H]2NCCc3cc(OC)c(OC)cc32)cc1OC 169325295 ARUFORVWMJBKLU-VXKWHMMOSA-N 442.600 4.948 0 1 IJAF CCS(=O)(=O)Nc1ccc2c(c1)[C@@H](NC(=O)Nc1ccc(Cl)cc1)CC(C)(C)O2 169340027 HEGFHTGVJKGWMN-KRWDZBQOSA-N 437.949 4.526 0 1 IJAF O=S(=O)(CCc1nc2ccc(SC(F)(F)F)cc2[nH]1)c1ccc2c(c1)CCC2 586920735 QDBJFCNTWYUQKP-UHFFFAOYSA-N 426.485 4.680 0 1 IJAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(OC(F)(F)F)c2[nH]1 586935232 CRIKVSVDMFVCJY-HNNXBMFYSA-N 447.866 4.791 0 1 IJAF Clc1ccc2c(c1)C[C@@H](c1nc3c(I)cnc(Cl)c3[nH]1)O2 587081193 UNXIMEZMLIESDN-JTQLQIEISA-N 432.048 4.546 0 1 IJAF CCS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccc(C(=O)O)cc4C)cc3F)[nH]c2c1 587144028 FGIZOTKTLDULFQ-UHFFFAOYSA-N 438.480 4.836 0 1 IJAF C[C@@]1(CC(=O)Nc2ccc(NC(=O)C3CC3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587511066 IXXYEPZPMMAJRM-SANMLTNESA-N 432.520 4.667 0 1 IJAF Cc1cncc(Oc2cccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2)n1 587586859 KPEBSDBNAKLIIV-RDGATRHJSA-N 426.428 4.986 0 1 IJAF COc1sc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Br 587612070 IQFOYUGJNROHLX-MAUKXSAKSA-N 433.279 4.928 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Br)cc(C(=O)O)c2)N1 587678722 LKFQIYKNUIQOSA-PWJLMRLQSA-N 443.110 4.673 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(C(=O)c3ccc(F)cc3)cn2C)N1 587729726 DBYGHPXCIBYECE-QKVFXAPYSA-N 445.307 4.920 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N1 587769408 NMTQLZKUHSGCHW-JECHBYEQSA-N 443.357 4.536 0 1 IJAF COc1cc(/C=C/[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OC(C)=O 587809688 USPUGXJTWOYRMW-VBGQJXHZSA-N 434.305 4.811 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)CCC(=O)NCc1ccccc1 587857840 AGLAPIKBHPOQAI-UHFFFAOYSA-N 446.334 4.992 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)COc1ccc(C(=O)OC)cc1 587858541 JOWKATOSTRFABE-UHFFFAOYSA-N 449.290 4.761 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CSc1nc2ccccc2[nH]1 587863433 JRNXKOTZPUYXLI-UHFFFAOYSA-N 432.427 4.886 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(S(=O)(=O)C(F)F)cc1 587864809 LXZGROAALZDZCJ-UHFFFAOYSA-N 446.397 4.953 0 1 IJAF COc1ccnc([C@@H]2C[C@@H]2COc2nc(Cl)c(C)c(NCc3sc(C)nc3C)n2)c1 653803583 BLZPOYBGBMGUFA-GDBMZVCRSA-N 445.976 4.710 0 1 IJAF CCOc1ccc([C@@]2(c3cnccc3C)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962766897 PIOQTPHMJALETN-ISKFKSNPSA-N 440.465 4.726 0 1 IJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](C[C@@H](C(=O)O)N2CCCC2)(c2ccc(C)cc2)N1 962949266 LDOZIWYXBDCOHY-MHLNXUHPSA-N 431.580 4.583 0 1 IJAF CN1C(=O)C[C@@H]2CN[C@](C[C@@H]3CCC[C@H]3C(=O)O)(c3ccc(Cl)cc3)c3cccc1c32 963027103 NTXYBIJIFFCXSO-DSPLRDNKSA-N 438.955 4.528 0 1 IJAF O=C(NCCCCN=c1c2c([nH]c3ccccc13)CCCC2)c1cnc(Cl)c(Cl)c1 1857536385 FQOPHXDLWQHWEG-UHFFFAOYSA-N 443.378 4.859 0 1 IJAF Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2nccnc2c1 1857615400 BIDKWPXQWIKTMW-UHFFFAOYSA-N 436.519 4.599 0 1 IJAF COc1ccc(CCC(=O)C[C@H](O)CCCC[C@H](CO)CCc2ccccc2)cc1OC 2356460550 ZXRVDRAGECDIJL-BJKOFHAPSA-N 442.596 4.758 0 1 IJAF CCCCC(=O)N(Cc1ccco1)[C@@H](C(=O)NCc1ccccc1)c1ccc(OC)cc1 2356873215 ZDNITJPZHFZSBQ-RUZDIDTESA-N 434.536 4.865 0 1 IJAF C[C@@H](CC(=O)Nc1ccc2c(c1)c(=O)n(C)n2Cc1ccc(Cl)cc1)C(F)(F)F 61926603 DDFBIQVYNSMPSV-LBPRGKRZSA-N 425.838 4.569 0 3 IJAF Cc1ccc(-n2c(SCC(=O)NC3CCCCC3)nc3c([nH]c4ccccc43)c2=O)cc1 2720667 JMGBQHOOZWQZRK-UHFFFAOYSA-N 446.576 4.716 0 1 IJAF Cc1cc(Br)cc2c1NCC[C@H]2NCCCNc1cc(O)c2ccccc2n1 13487805 JBUPRIGLDREWRQ-GOSISDBHSA-N 441.373 4.960 0 1 IJAF COc1ccc([C@H]2C=CCN(Cc3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1 18068803 XNPGXORRLFJLCC-AREMUKBSSA-N 430.523 4.976 0 1 IJAF O=C(c1cccs1)N1C[C@@H]2C[C@H](C1)Cn1c2c(-c2ccc3ccccc3c2)ccc1=O 25429881 NGJAPYOCHQUNMW-UTKZUKDTSA-N 426.541 4.990 0 1 IJAF biogenic C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(C)=O)cc3)C[C@@]21C 28458536 ZDCMJDVSSLHLLQ-GCNJZUOMSA-N 443.587 4.933 0 1 IJAF COc1ccc(/C=C/NC(=O)[C@H](c2csc3ccc(Cl)cc23)P(=O)(O)O)cc1 28604317 ROERCQZZPQATNB-BLGFXRMMSA-N 437.841 4.569 0 1 IJAF COc1cc2c(cc1OC)[C@H]1[C@@H](CO2)Oc2c(ccc3c2Cc2cc(C(C)C)oc2C3)[C@H]1O 29337443 PFYJDGWINIQLDL-UODIDJSMSA-N 448.515 4.886 0 1 IJAF COc1ccc(COc2ccc(CCC(=O)C[C@H](O)CCc3cccnc3)cc2OC)cc1 71341608 GBPCKYFGEYQGEZ-XMMPIXPASA-N 449.547 4.563 0 1 IJAF Cc1ccccc1CNc1ncnc2c1nc(CCc1ccccc1)n2C[C@H]1CCCO1 82180373 OPJWMOORMLWLAZ-JOCHJYFZSA-N 427.552 4.711 0 1 IJAF CCc1c(C(=O)NCCOc2ccccc2)cnc2c(-c3ccc(C(C)C)cc3)cnn12 84669675 OEKHLZVNIZWUHB-UHFFFAOYSA-N 428.536 4.891 0 1 IJAF COc1cccc(COc2cc(/C=C/C(=O)O)ccc2OC(=O)CCc2ccccc2)c1 299827833 PTJSVHPDGOPKFB-SDNWHVSQSA-N 432.472 4.910 0 1 IJAF Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(C)c3C2=O)c(C(F)(F)F)c1 473165988 CVOJZCARFHUPQD-UHFFFAOYSA-N 428.366 4.968 0 1 IJAF Cc1c(F)ccc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@H](C)C3)[nH]c12 586969776 ZVJNOPQKACFAIK-OKILXGFUSA-N 437.544 4.860 0 1 IJAF O=C(O)Cc1c(CCC(=O)c2cccs2)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586994203 PNXJHJWKPZQHOK-UHFFFAOYSA-N 443.480 4.656 0 1 IJAF CC(C)(Oc1ccc(Br)cc1)c1nc2c(F)cnc(Br)c2[nH]1 586995364 FGRSMIJYZBXXLY-UHFFFAOYSA-N 429.087 4.936 0 1 IJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)CC(=O)[C@@H](n1cncn1)[C@@H]3c1ccccc1 587105214 STOIBANMTZIVTN-YIXXDRMTSA-N 442.478 4.536 0 1 IJAF COc1cc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c2cc1C 587158476 YYPPYOVLJBTMIQ-UHFFFAOYSA-N 431.265 4.617 0 1 IJAF FC1(F)Oc2cc3nc(-c4cc(Cl)cc(I)c4)[nH]c3cc2O1 587182242 GINLCLFLZMAUBE-UHFFFAOYSA-N 434.567 4.809 0 1 IJAF O=C1c2ccc(O)cc2O[C@@](C(=O)O)(c2ccc3c(c2)CCCC3)[C@@H]1c1ccc(F)cc1 587351705 KVPBQKSIYVFSMG-BVAGGSTKSA-N 432.447 4.749 0 1 IJAF CCOC(=O)c1sc(-c2ccc(O)c([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)c2)nc1C 587413864 QKGRVOGCCHFJEP-IBGZPJMESA-N 438.505 4.598 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)[C@@H](c2ccc(OC)cc2)Oc2ccccc21 587484641 HCIORVODYUJLDC-SHQCIBLASA-N 444.483 4.917 0 1 IJAF CCOc1ccc(-c2nn(C(=O)c3sc(C)nc3C)c(=O)c3ccccc23)cc1OCC 587669127 ARKDWMKPIWVQRX-UHFFFAOYSA-N 449.532 4.623 0 1 IJAF CCOC(=O)C[C@]1(C(Cl)(Cl)Cl)N[C@H](C)Cc2ccc(F)c(Br)c21 587683100 NTNXDNMQYCCZDJ-CLAHSXSESA-N 447.559 4.641 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCN(CCOCc3ccccc3)CC2)N1 587772218 YVFVCHBBWLWBIO-KRWDZBQOSA-N 447.392 4.630 0 1 IJAF COc1ccc2c(c1)OC1=C[C@]3(C=CC1=N2)N[C@@H](C)Cc1ccc(F)c(Br)c13 587791791 GUPARCSLSDLFSI-YTEVENLXSA-N 441.300 4.945 0 1 IJAF Cc1c(C(=O)O)[nH]c2c1[C@@]1(CC(C)(C)C2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587792005 NXZRXYDQUCFDHF-CWKPULSASA-N 435.337 4.673 0 1 IJAF COC(=O)c1cc(-n2c(O)cc(Cc3ccccc3)c2O)c(Cl)cc1Br 587937403 QYDBNOLMLBDGCJ-UHFFFAOYSA-N 436.689 4.682 0 1 IJAF CSc1ccc([C@]2(CCCCC(=O)O)c3ccsc3CCN2C(N)=O)c(Cl)c1 962721447 ZJBVUSUHBTZHOY-HXUWFJFHSA-N 439.002 4.949 0 1 IJAF Cc1cccc([C@]2(c3ccc(OC(C)C)cc3)NC[C@@H]3CC(=O)N(C)c4cccc2c43)n1 963026858 NJWNFRACXOEUGM-UZTOHYMASA-N 427.548 4.522 0 1 IJAF Cc1c(O)ccc2c1[C@](c1ccccc1)(c1ccccc1C(F)(F)F)N[C@H](C(=O)O)C2 963508658 KRNSQLLRYNEFKN-CVDCTZTESA-N 427.422 4.610 0 1 IJAF Cc1[nH]c2c(C)cc(-c3cc(C)c4[nH]cc(CCN(C)C)c4c3O)c(O)c2c1CCN(C)C 2356827731 IOWVRIWFVDPOCW-UHFFFAOYSA-N 448.611 4.861 0 1 IJAF COc1ccc(-c2noc(-c3ccc(F)cc3Cl)c2C(=O)N[C@@H]2CCCC[C@H]2O)cc1 773977 MDLYALQAYIMPFL-RTBURBONSA-N 444.890 4.843 0 1 IJAF Cc1c(S(=O)(=O)c2ccc(Cl)cc2)csc1NC(=O)Nc1cc(C2CC2)n[nH]1 12355076 JVZDPUHBDSUILR-UHFFFAOYSA-N 436.946 4.787 0 1 IJAF C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CCCC3)n1)c1ccccc1 13560987 GZPYMRRCHNCWPW-KRWDZBQOSA-N 429.499 4.880 0 1 IJAF Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O 13983075 ICQSHZWOSZQXQP-UHFFFAOYSA-N 449.551 4.691 0 1 IJAF O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)[C@H](CC1CCCCC1)c1ccccc1 28818647 YLEXPSXWLALPMV-AREMUKBSSA-N 447.623 4.876 0 1 IJAF CCCCCC(=O)Nc1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1 40533465 PAOADJVVXPZLFX-RNHFSVANSA-N 440.609 4.677 0 1 IJAF C[C@@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 45245456 QPKLPSPOUSTGLV-MOPGFXCFSA-N 441.539 4.560 0 1 IJAF O=C(c1ccncn1)N1CCC2(CCN(Cc3ccccc3Oc3ccccc3)CC2)CC1 45245498 XYXAYUQJAMPEPZ-UHFFFAOYSA-N 442.563 4.787 0 1 IJAF CCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2CC(F)F 72107416 PQAHOWIKYWLQKM-QGAUHXJISA-N 427.557 4.959 0 1 IJAF COc1ccccc1N1CCN(C[C@H]2CCC(c3ccccc3)(c3ccccc3)[C@H]2O)CC1 73277843 GZRLRTFOHXYECM-LXFBAYGMSA-N 442.603 4.574 0 1 IJAF O=S(=O)(Nc1ncccn1)c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1 96935007 YCVHKIQXNJGKMQ-UHFFFAOYSA-N 445.426 4.588 0 1 IJAF O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCc4cc5c(cc43)OCO5)nc2c1 143560954 IOQSIVLALXCULC-UHFFFAOYSA-N 443.434 4.947 0 1 IJAF NCC[C@H](NCCC=C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(Cl)cc1 169349889 KVPYWPCXOCOBAY-SANMLTNESA-N 448.010 4.785 0 1 IJAF COc1cc2nc(-c3sc(SC)c(S(=O)(=O)C(C)C)c3Cl)[nH]c2cc1F 586919619 CKQCUKREPPJFBB-UHFFFAOYSA-N 434.967 4.997 0 1 IJAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4cc(C)c(Br)cc4[nH]3)CC2)cc1 586954562 FTKZUVDRSTVCAZ-UHFFFAOYSA-N 448.386 4.511 0 1 IJAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 586983668 AXBSFGGWDHPBFD-INIZCTEOSA-N 444.226 4.903 0 1 IJAF COC(=O)c1ccc(Oc2ccc3nc(-c4ccc5c(c4)NC(=O)CS5)[nH]c3c2)cc1 587044537 XTLCWUVDHDAYMN-UHFFFAOYSA-N 431.473 4.853 0 1 IJAF COC(=O)c1ccc(-c2ccccc2[C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1F 587425789 HKRQCGIIHVKHTR-FQRUVTKNSA-N 432.447 4.951 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1ccc(OCc4cc(C=O)ccc4OC)cc1)[C@@H](C2)C3=O 587441345 DQLQDZZXZVAOIX-LVXARBLLSA-N 430.456 4.584 0 1 IJAF COc1cc2c3c(c1)O[C@](C)([C@H](C)Oc1cc(C)cc4oc(=O)c(C)c(C)c14)[C@@H](C2)C3=O 587452058 IRDAHQLUXBAKMU-XOETXKDRSA-N 434.488 4.700 0 1 IJAF Cc1c(O)cc2c(c1O)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1ccccc1C2=O 587533978 TVVICQBBUNFQPF-MHZLTWQESA-N 426.468 4.738 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCCN(C(=O)Oc1ccccc1)CC2 587598694 YCAWYEURCUNLST-BKMJKUGQSA-N 445.471 4.778 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(-n3cncn3)cc2Cl)N1 587695466 NVGWPHCBIDARBG-WLRWDXFRSA-N 435.728 4.620 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CNC(=O)OC(C)(C)C)(C2CCC2)N1 587753246 GVBKIAUSIKEPAQ-FKIZINRSSA-N 427.358 4.643 0 1 IJAF COc1cccc([C@]2(C[C@@H]3CCCO3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587834141 QCDOXCQMONXQHQ-SDYXESRWSA-N 434.349 4.944 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)C[C@H]1Oc2ccccc2NC1=O 587858930 DSTCEWWZKKTXAJ-GOSISDBHSA-N 446.290 4.686 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@@H](C)Oc1ccc(Br)cc1 587869720 QFJXVEYOSBJJOY-CYBMUJFWSA-N 433.277 4.958 0 1 IJAF Cn1cc([C@@]2(c3ccccc3F)c3cccc(F)c3CCN2[C@H]2CCSC2)cc1C=O 962704380 KTKZUPXSAAQQAS-BVZFJXPGSA-N 438.543 4.771 0 1 IJAF O=C1C[C@@H](c2ccccc2)C[C@]2(C1)N[C@H](C(=O)O)Cc1ccc(Oc3ccc(O)cc3)cc12 962919091 AIZDHNUNKXVZGY-WMTVXVAQSA-N 443.499 4.516 0 1 IJAF COc1cccc(SC[C@]2(c3ccccc3)NCCc3c(C(=O)O)cccc32)c1OC 963125259 SLEVDURGGYOBQB-RUZDIDTESA-N 435.545 4.584 0 1 IJAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@]2(N1)c1ccccc1-c1c(O)cccc12 963177363 CXJYXZVHLLKBMV-ZHRRBRCNSA-N 445.824 4.936 0 1 IJAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@](c2ccc(F)cc2)(c2ccco2)N1 963177439 IORBRGDGWYGFBL-PXNSSMCTSA-N 439.792 4.982 0 1 IJAF Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2c[nH]nc2c1 1857567749 HMRFSPYUQLLAEL-UHFFFAOYSA-N 439.563 4.538 0 1 IJAF O=C(N[C@H](Cn1ccnc1)C(=O)c1ccccc1)c1ccc(-c2ccccc2Cl)cc1 1857602208 KEEDAIPWXUDGNM-HSZRJFAPSA-N 429.907 4.885 0 1 IJAF COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC)[C@@H](C)[C@H](C)C2 2356592617 DMSHFFHLWVNSCH-MTJIALIYSA-N 430.497 4.633 0 1 IJAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2 2356692901 ORXKASWXOVPKDV-JRJSWONNSA-N 430.629 4.685 0 1 IJAF CC(C)CCCCCCCCCC[C@@]1(O)C=C[C@H]2N(CCCCCNC(=N)N)CCCN21 2356836834 LEFHWQVTSDJFMM-AZGAKELHSA-N 449.728 4.789 0 1 IJAF COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2ccco2)=N[C@H]1c1cccc(F)c1 61959567 RJWMBZKLPJAGCJ-QHCPKHFHSA-N 433.483 4.568 0 3 IJAF Cc1ccccc1S(=O)(=O)N1CCCc2nc(-c3ccc(Br)cc3)ccc21 199725289 MFRIVEWZWLYXEW-UHFFFAOYSA-N 443.366 4.961 0 3 IJAF Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2C(=O)O)c1C 13782449 IROSUCRDHRESHL-UHFFFAOYSA-N 428.510 4.656 0 1 IJAF COC(=O)N1C=CC([C@@H]2C(C(=O)OCC(C)C)=C(C)N=C(C)/C2=C(/O)OCC(C)C)=CC1 27724641 LNZXOUQQTVVMFX-PGVNHDJNSA-N 446.544 4.515 0 1 IJAF CCN(CCCCOC(=O)c1c(OC)cccc1OC)[C@H]1CCc2cc(OC)ccc2C1 28765786 OTVUKCWIAGWBJN-NRFANRHFSA-N 441.568 4.529 0 1 IJAF O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)[C@@H](CC1CCCCC1)c1ccccc1 28818644 YLEXPSXWLALPMV-SANMLTNESA-N 447.623 4.876 0 1 IJAF C/C(=C\c1ccc(C(C)(C)C)cc1)C(=O)N[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 36477700 FSYKSFRXUZLDLC-QJPKHSJYSA-N 432.561 4.775 0 1 IJAF CC(=O)Nc1ccc([C@@H]2N[C@H](C(=O)Nc3ccc4c(c3)Cc3ccccc3-4)CS2)cc1 40866060 MNZFXNZLXWVKHL-UKILVPOCSA-N 429.545 4.559 0 1 IJAF CCOP(=O)(/C=C/c1cc(OC)c(O)c(-c2cc(C=O)cc(OC)c2O)c1)OCC 40957668 UBFNIPHXRJCZEL-BQYQJAHWSA-N 436.397 4.831 0 1 IJAF O=C(C1CCCCC1)N1C[C@@H](O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccccc1 72134855 SVYKXKYTDDKNKY-DSNGMDLFSA-N 448.542 4.540 0 1 IJAF OCCc1cn(C[C@@H](OCc2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)nn1 95580140 SNOBNQGDBUPIEK-LJQANCHMSA-N 426.731 4.731 0 1 IJAF Cc1ccc(-c2noc(CCC(=O)Nc3ccc4c(c3)c3ccccc3n4CCO)n2)cc1 103252263 WULSCDIRGOJPMH-UHFFFAOYSA-N 440.503 4.717 0 1 IJAF CCOC(=O)c1cnc(-c2cc(C(=O)N[C@@H](C)COC)cc(-c3ccc(C)cc3)c2)s1 113763721 AWBNUONPNPEGSU-INIZCTEOSA-N 438.549 4.727 0 1 IJAF C[C@@H](C(=O)Nc1ccc(-c2cnc[nH]2)cc1)n1ccc(-c2cc(Cl)ccc2C#N)cc1=O 220687647 RDYHYMROTVWWGS-HNNXBMFYSA-N 443.894 4.630 0 1 IJAF CC(C)CCC(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)C[C@@H](C(C)(C)O)O2 238749614 DEHDFYPILQMQOD-IBGZPJMESA-N 436.504 4.859 0 1 IJAF C[C@H]1CC[C@H](Oc2ccnc3c(Cl)cccc23)CN1C(=O)c1ccccc1-n1nccn1 299871770 ZFKMJBBAZNIETE-IRXDYDNUSA-N 447.926 4.541 0 1 IJAF COc1ccc(S(=O)(=O)Cc2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cc1 586920150 FMAQXQUMBMKHSH-UHFFFAOYSA-N 438.349 4.583 0 1 IJAF CC(C)(C)OC(=O)N1C[C@@H]2Cc3nc4ccc(O)c5c4c(c3C[C@H]2C1)-c1ccccc1C5=O 586987922 IBOICGJKEMFSQB-GJZGRUSLSA-N 442.515 4.734 0 1 IJAF COc1cccc(N2CCC3(CC2)Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)c1 587346602 SDAPXHHSWHAQNR-DEOSSOPVSA-N 433.479 4.938 0 1 IJAF CCOC(=O)[C@@]1(c2cc(C)ccc2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351770 UZOMYOBBKFZFTF-OZXSUGGESA-N 434.463 4.966 0 1 IJAF CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@@]23CC(=O)c2cc(C)cc(N)c2O3)cc1 587411391 IVQTYXIVQMGQNV-FTJBHMTQSA-N 429.472 4.697 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](Cn1ccnc1)(c1ccccc1Br)CC2=O 587455672 FAZOHMUBFBUOAO-QFIPXVFZSA-N 441.325 4.865 0 1 IJAF CC(C)(C)OC(=O)C[C@H]1C[C@@H]([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)OC(C)(C)O1 587531229 JUOKDMBBMBKZJJ-CZAAIQMYSA-N 430.541 4.541 0 1 IJAF Nc1ncccc1[C@@]1(c2cc(F)cc(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572310 RTJJCGDSJLMCSQ-SQJMNOBHSA-N 446.409 4.553 0 1 IJAF O=C(COc1ccc(Cl)cc1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656315 XACPMEUKTCEXFQ-UHFFFAOYSA-N 426.806 4.714 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(C=O)c2Br)N1 587680153 SPRXLLZTDJQJGQ-VVVCHXIZSA-N 427.111 4.787 0 1 IJAF CCOC(=O)[C@@H]1CC[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587795965 JUECRAFFYAYXLT-GGRMYQCBSA-N 432.333 4.807 0 1 IJAF CCOC(=O)CCC(=O)c1cccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587798974 QOQYWZWSRWTHQD-DMZKTXOQSA-N 448.332 4.738 0 1 IJAF Cc1cc([C@]2(CCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(C)c1O 587822315 MSSVVLNGWDAVBD-ZSEKCTLFSA-N 436.321 4.553 0 1 IJAF COc1cccc(Cc2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)c1 587930472 GOVQGGLZUUVJGM-UHFFFAOYSA-N 427.913 4.617 0 1 IJAF CCCCS(=O)(=O)c1ccc([C@@H]2NC3(CC3)Cc3ccc(Br)cc32)cc1 961614882 NFJAIJHHGJXHKA-FQEVSTJZSA-N 434.399 4.791 0 1 IJAF CC(C)(C)OC(=O)NCC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1 1772593442 KSBFUSYTGPBKLZ-UHFFFAOYSA-N 445.882 4.629 0 1 IJAF Cc1cc(=O)oc2cc(NC(=O)Cc3ccc(NC(=O)CCc4ccccc4)cc3)ccc12 1772596307 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436.688 4.836 0 1 IJAF CCCC(=O)N(Cc1c(C)cc(Cl)cc1Cl)c1c(NC(C)(C)CC)c(=O)c1=O 28226709 MAHHSKJISPLZPS-UHFFFAOYSA-N 425.356 4.832 0 1 IJAF CC(C)C(=O)N(Cc1ccccc1)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1 36184781 LTNXSYWDKYQMPD-UHFFFAOYSA-N 426.382 4.645 0 1 IJAF CCC[C@H](Nc1cncc(-c2ccc(CNC(=O)[C@@H]3CCCNC3)cc2)n1)c1ccccc1 38320439 SAQCEPSGGCGGRA-RPWUZVMVSA-N 443.595 4.713 0 1 IJAF CC(C)c1ccc(-c2ccc(CCOc3ccc(NC(=O)[C@@](C)(N)CO)cc3)cc2)cc1 40404674 DWJIDNRPFHFQFH-MHZLTWQESA-N 432.564 4.747 0 1 IJAF CN1CCC[C@H]1CCn1c(-c2ccccc2)nc2c(NCCc3cccc(F)c3)ncnc21 82179428 RYDULSDHLSYKCV-QFIPXVFZSA-N 444.558 4.771 0 1 IJAF O=C1C(=O)N(Cc2ccco2)[C@@H](c2ccc(Cl)cc2)[C@H]1C(=O)c1cc2ccccc2o1 100279516 ZNGIGMATKSYGAG-SFTDATJTSA-N 433.847 4.831 0 1 IJAF COc1cc(N2C(=S)SC[C@]2(O)c2ccc(Cl)cc2Cl)cc(OC)c1OC 103278322 PJRWOJJUGYPWKH-SFHVURJKSA-N 446.377 4.703 0 1 IJAF C[C@H]1CC[C@@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C 118932924 SYYHBUHOUUETMI-FKHLWKIPSA-N 430.629 4.829 0 1 IJAF CCN1C(=O)[C@@]2(N=C1N)c1cc(-c3cccc(Cl)c3)ccc1CC21CCC(OC)CC1 142046871 UUGYFDSQYNYLOD-VZTJNBFISA-N 437.971 4.511 0 1 IJAF CCC1(CC)C[C@@H](NC(=O)Nc2cccc3c2CNC(=O)N3C)c2cccc(F)c2O1 144341969 IPTGUXYHSYTSBG-GOSISDBHSA-N 426.492 4.689 0 1 IJAF CSc1ccc(F)c(C(=O)C2CCN(c3nc4cnccc4nc3NC3CC3)CC2)c1 144519104 WNTPABUPENCJCI-UHFFFAOYSA-N 437.544 4.559 0 1 IJAF COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CCCc1ccnc(CN=O)c1O)CC2 169728429 JFHHENLZQFVDMA-RUZDIDTESA-N 447.535 4.651 0 1 IJAF CCN1CCc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(C4CC4)on3)c2)C1 201318502 AFOVZMMYMRQZEY-UHFFFAOYSA-N 444.495 4.547 0 1 IJAF NC1(c2ccc(-c3nc4nc(-n5ccccc5=O)ccn4c3-c3ccccc3)cc2)CCC1 224707866 LKCJZMOMLRYMDV-UHFFFAOYSA-N 433.515 4.552 0 1 IJAF COc1ccc(-c2nc(CN3CCC[C@H](C(=O)N[C@@H]4CCC[C@H](C)[C@H]4C)C3)c(C)o2)cc1 251015272 FWEKETLUYBQMIS-KXXHFCIOSA-N 439.600 4.812 0 1 IJAF COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1cccc(-c2ccccc2)c1 299840206 VXDXPPKJBHJWAF-UHFFFAOYSA-N 425.868 4.776 0 1 IJAF CC(C)=CCOc1ccc2c(C)c(Cc3nc4cc5c(cc4[nH]3)OCCO5)c(=O)oc2c1C 586918307 ONPKEMGOPDUDND-UHFFFAOYSA-N 446.503 4.993 0 1 IJAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)cc1 586940935 KXDKZFUAXUDHLT-VOTSOKGWSA-N 429.851 4.634 0 1 IJAF CC[C@H](C)n1cc(Cl)c(-c2nc3c(Br)ncc(Br)c3[nH]2)n1 587081390 ZZURAJVMDHICNL-LURJTMIESA-N 433.535 4.971 0 1 IJAF CCOc1ccccc1[C@](N)(c1nc2cc(C)cc(Br)c2[nH]1)C(F)(F)F 587091925 JBLISIWBERQJFC-KRWDZBQOSA-N 428.252 4.797 0 1 IJAF C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4ccc(-c5ccc(N)c(N)c5)cc4[nH]3)cc2N1 587125788 UWVBYQXNCJQYAA-XTZNXHDOSA-N 427.434 4.565 0 1 IJAF CC(C)CCOc1cc2nc(CCNC(=O)Cc3ccccc3)[nH]c2cc1Br 587228818 RRBSOTXRQBMMRE-UHFFFAOYSA-N 444.373 4.652 0 1 IJAF C[C@@]1(c2cncc(Br)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587322904 ILCGBIDAEHMXHJ-FPOVZHCZSA-N 428.257 4.963 0 1 IJAF Cn1ccnc1[C@@]1(c2cccc(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332161 JHIDSSWZNYUMPZ-RDGATRHJSA-N 432.426 4.707 0 1 IJAF COc1cc2c3c(c1)O[C@]1(C(c4csc(C)n4)=C(C)Oc4cc(O)c(C)cc41)[C@@H](C2)C3=O 587452171 QWFSKFNCTFKNQE-GKVSMKOHSA-N 447.512 4.941 0 1 IJAF CCOc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1O[C@@H](C)C(=O)N(C)C 587503021 HABSLPXWSRSUMU-HJPURHCSSA-N 437.536 4.526 0 1 IJAF COc1cc(O)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Br 587537881 BOXGDSKJDDXRQG-WIYYLYMNSA-N 443.249 4.572 0 1 IJAF Cc1nn(C(=O)OC(C)(C)C)c(C)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587578962 BZVIWMIDGMNZEL-UGKGYDQZSA-N 436.464 4.692 0 1 IJAF CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587579445 NKUXJZVKEODWRH-CQSIOLINSA-N 439.508 4.808 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(C(F)(F)F)Oc3ccc(N)cc32)N1 587716107 CPLXLFOBCPIUNV-DYBLOJMWSA-N 443.238 4.787 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCCN3CCCC3)cc2)N1 587768333 URUBOCQYALUZGM-QRQCRPRQSA-N 433.365 4.686 0 1 IJAF COc1ccccc1[C@]1(c2ccccn2)N[C@H](C)Cc2cc(Br)c(F)cc21 587770937 KSDBSOZOYHUDCE-PEBXRYMYSA-N 427.317 4.818 0 1 IJAF COc1cc(C(=O)n2nc(-c3ccccc3C(F)(F)F)cc2OC)ccc1OC(F)F 587861223 OLGTVAZAYLDTBG-UHFFFAOYSA-N 442.340 4.876 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cc2ccc(N(CC)CC)cc2oc1=O 587871652 LWXCRNBMHODODB-UHFFFAOYSA-N 449.482 4.729 0 1 IJAF CN(c1ccc(-c2csc(Cc3ccccc3Br)n2)cc1)S(C)(=O)=O 587923964 VJSRXGZJKWHIIE-UHFFFAOYSA-N 437.384 4.559 0 1 IJAF C[C@H]1CCc2cc(-c3nc(Cl)nc4[nH]ccc34)ccc2N1C(=O)c1ccc(O)cc1O 653661727 QTZREWXFIMJBHN-LBPRGKRZSA-N 434.883 4.671 0 1 IJAF CSc1cc(Br)ccc1[C@@H]1N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962770893 UDBNBPXZCVUMQT-GOEBONIOSA-N 430.289 4.906 0 1 IJAF COc1ccc2c(c1)[C@]([C@@H]1CCCN(C(=O)OC(C)(C)C)C1)(C(F)(F)F)N[C@H]1CC[C@H]21 962992431 GIXXBDQVYXHOCO-LPZXAVJZSA-N 440.506 4.949 0 1 IJAF CC1=C[C@@]2(C(C(=O)O)=NN1c1ccccc1Cl)c1c(F)cccc1C[C@H]1CCCN12 963092185 KABXMEXOIDEXQJ-MWTRTKDXSA-N 425.891 4.560 0 1 IJAF Cc1ccc(C)c(-c2nc3c(C)cccn3c2[C@@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1 963466572 DIDIITDVKRJXSQ-GBXCKJPGSA-N 441.531 4.629 0 1 IJAF COc1ccc(C(=O)CCc2cc[n+](Cc3cccc(Cl)c3)cc2C(C)=O)cc1OC 1857538684 DHBVPDNLRAIJMT-UHFFFAOYSA-N 438.931 4.711 0 1 IJAF O=C(NCCc1ccc(F)cc1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccsc1 4055551 JKFRLRDQZJTVMO-PZJWPPBQSA-N 428.916 4.991 0 1 IJAF O=C(NCCOc1ccccc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccsc1 4208431 KGENRBZTZCTZSO-CTNGQTDRSA-N 426.925 4.689 0 1 IJAF Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)NCc2ccc(F)cc2)CC1 8597680 IEOXLGGKSXSLSH-UHFFFAOYSA-N 441.934 4.971 0 1 IJAF CCc1cccc(Nc2cnn(C34C[C@H]5C[C@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)c1 13363995 NNTAIXPTPPJDPC-UPFYTXMWSA-N 441.959 4.973 0 1 IJAF Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(OC(F)(F)F)cc4)c3)cc12 14961761 ZNSFWGXQWKZNKB-SFHVURJKSA-N 442.441 4.781 0 1 IJAF Cc1cc(/C=C/c2ccccc2OC[C@@H](O)CNC(C)(C)CCc2ccc(O)cc2)on1 29232244 HIIBKFZBLMQTJU-YYVWFHOOSA-N 436.552 4.600 0 1 IJAF Fc1ccc(Cn2c(NC3CCN(CCc4cccs4)CC3)nc3cccnc32)cc1 29567585 YLEQVSVRHLRFMM-UHFFFAOYSA-N 435.572 4.799 0 1 IJAF CCCCOc1ccc2[nH]c(-c3ccccc3)c(C3=C(Br)C(=O)NC3=O)c2c1 40379283 SVRXSXULNUPEBV-UHFFFAOYSA-N 439.309 4.776 0 1 IJAF COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)C=CC(C)(C)O3)CC(C)C)cc1OC 43152577 XNFHNRBWLZQXJI-UHFFFAOYSA-N 445.581 4.735 0 1 IJAF CC[C@H](C)CNC(=O)c1ccnc(-c2ccc(CN3CCC(N4CCCC4)CC3)cc2)c1 45195815 QKCHZTHCIFLULM-NRFANRHFSA-N 434.628 4.585 0 1 IJAF Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)nc(NCCc2cccs2)n1 45334896 MDQQTGZQQOAJTL-QFIPXVFZSA-N 449.624 4.583 0 1 IJAF CC(C)NC(=O)N(C1CC1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 48999203 AFZWQGQXULEOCF-LPMWSONSSA-N 429.649 4.801 0 1 IJAF O=C1CCCN1CCCNc1cc(-c2ccccc2)nc2cc(-c3cccc(F)c3)nn12 72186274 QKVPACWEOVKDGN-UHFFFAOYSA-N 429.499 4.627 0 1 IJAF CCOP(=O)(OCC)c1c(C(F)(F)F)nc2cc(-c3ccc(Cl)cc3)nn2c1N 82053314 IVRUKLAEUOYFFD-UHFFFAOYSA-N 448.769 4.542 0 1 IJAF COC(=O)c1ccc(-c2nc3c(NC4CCCCCC4)ncnc3n2C[C@@H]2CCCO2)cc1 82222756 NAVBWSARUCZHCZ-FQEVSTJZSA-N 449.555 4.594 0 1 IJAF Cc1cc(C)nc(NC(=S)N2CCN(C3=Nc4ccccc4Oc4ccccc43)CC2)c1 95569355 GCPCEIVUVCEEAE-UHFFFAOYSA-N 443.576 4.897 0 1 IJAF COc1ccc(C(=O)OCCCCC[C@@H]2c3cc(OC)c(OC)cc3CCN2C)cc1 96923160 LYVYDJCKTDAESR-JOCHJYFZSA-N 427.541 4.659 0 1 IJAF COC(=O)COc1ccc(Cl)cc1[C@H]1C2=C(O)CC(C)(C)CC2=NC(C)=C1C(=O)OC 103933029 JBBBBQXCHVBENJ-HXUWFJFHSA-N 447.915 4.509 0 1 IJAF CCCCNS(=O)(=O)c1ccc2nc([C@H](C)CC(=O)c3ccc(Cl)cc3)[nH]c2c1 587070064 POAUZRLQFCRAOC-CQSZACIVSA-N 433.961 4.671 0 1 IJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc([C@@](F)(Cl)C(F)(F)F)[nH]c2c1 587090620 SXNRZXNTOGULMS-AWEZNQCLSA-N 442.221 4.941 0 1 IJAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2cccc(Cl)c2[nH]1 587108800 WJGQKGYUMHVTCY-AWEZNQCLSA-N 429.851 4.761 0 1 IJAF C[C@@H](c1nc2cnc(Cl)[nH]c-2n1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587200306 XLSKPNQMQQKCQV-ZDUSSCGKSA-N 433.899 4.900 0 1 IJAF COc1ccc(-c2nnc(-c3ccc4nc(/C=C/C(=O)Nc5ccccc5)[nH]c4c3)o2)cc1 587245353 WGTLPYFFUJLGIG-BUHFOSPRSA-N 437.459 4.940 0 1 IJAF COc1cc2c3c(c1)O[C@@](C)(c1cc(Br)ccc1OC(F)F)[C@@H](C2)C3=O 587422724 QKLBCADSRMLRIH-DJJJIMSYSA-N 425.225 4.722 0 1 IJAF COc1cccc(I)c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587501989 DFOHRBWTSVPNIM-SFHVURJKSA-N 434.273 4.885 0 1 IJAF Cc1ccc(S(=O)(=O)n2cccc2[C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587530333 BZISQYQCBCDHAS-VWLOTQADSA-N 435.545 4.793 0 1 IJAF O=C1Nc2ccccc2[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587593974 JPNADFWTHLSNFA-YIXXDRMTSA-N 435.435 4.863 0 1 IJAF O=C(c1nc(-c2ccc(Cl)cc2)no1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587656680 JELWDVKAXYGRGE-UHFFFAOYSA-N 446.825 4.595 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Br)cc(C=O)c2)N1 587677593 IEWNKQUOJBDXCF-XYZCENFISA-N 427.111 4.787 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(I)cc2)N1 587739107 UHSVXEIOYKHEPI-ABKXIKBNSA-N 446.101 4.816 0 1 IJAF Cc1cc2oc(N)c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(=O)c2cc1C 587745904 KQKBAEFOKMFJPC-WLRWDXFRSA-N 431.305 4.517 0 1 IJAF COc1ccc(C=O)c(-c2nc3c(OC(F)(F)F)cc(Br)cc3[nH]2)c1OC 587785714 FTRIXEMWJGCNTH-UHFFFAOYSA-N 445.191 4.721 0 1 IJAF CCOC(=O)C[C@@]1(c2c[nH]c3ccccc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587800631 BYDYRLAHNMKUOK-WHEQGISXSA-N 445.332 4.801 0 1 IJAF Cc1c(C(=O)O)oc2c1[C@@]1(CC(C)(C)C2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587827824 LKXRPXBMSUIXKM-CHNSCGDPSA-N 436.321 4.938 0 1 IJAF COc1cc(SC)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587848738 XRIZCVJSNSRQIF-APBUJDDRSA-N 426.351 4.951 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1n[nH]c(C)c1Br 587854267 CUOZRVGBGWKTBA-UHFFFAOYSA-N 444.116 4.738 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cn(-c2cccc(C)n2)cn1 587859567 FMDCPKSWOXGNLR-UHFFFAOYSA-N 442.306 4.833 0 1 IJAF CC1(C)COC(c2cccc(-n3c(O)cc(-c4cccc(Br)c4)c3O)c2)=N1 587937135 JDIIXTWZAABORE-UHFFFAOYSA-N 427.298 4.873 0 1 IJAF COc1ccc2c(c1OC)[C@]1(CCC[C@@H](NC(=O)OCc3ccccc3)C1)N(C)[C@H](C)C2 962635853 MUZNACPHBRUYML-KAWPREARSA-N 438.568 4.645 0 1 IJAF Cc1cccc(C(=O)[C@H](C)[C@@]2(c3cccc(C)c3)N[C@H](C(=O)O)Cc3cccc(F)c32)c1 962904177 CBSAQNJSMPKLPO-CAASOKRLSA-N 431.507 4.804 0 1 IJAF Cc1c([C@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)c2ccccn2c1C(=O)c1cccs1 963038780 ZXTOLMWBLXQHBR-FYSMJZIKSA-N 441.556 4.683 0 1 IJAF COc1cc(-c2nc(-c3cc(C)nc(C)c3)c3n2CCOCC3)ccc1OC(F)(F)F 1772604694 SCTZKFKXAHFZDC-UHFFFAOYSA-N 433.430 4.709 0 1 IJAF Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1[C@@H]1CC=C[C@H](C(C)C)O1 1772629904 YURCDKJFCMWBJY-MOPGFXCFSA-N 442.560 4.591 0 1 IJAF CONC(=O)C[C@H](C)c1ccc2nc(C)[nH]c(=N[C@H](C)c3cccc(C(F)(F)F)c3)c2c1 1857543029 WDWONENJFFDYID-UONOGXRCSA-N 446.473 4.723 0 1 IJAF C=C(c1ccc(OC)c(OCCCC(=O)OCC)c1)c1cc(OC)c(OC)c(OC)c1 1857572485 IQASVVJOURHTGV-UHFFFAOYSA-N 430.497 4.505 0 1 IJAF COc1c(C(=O)NC[C@H]2CCCN2C2CCCC2)cc(Br)c2ccccc12 13862881 KRQFTVXGLAIKHZ-MRXNPFEDSA-N 431.374 4.748 0 1 IJAF O=C(NCC1C2CC3CC(C2)CC1C3)[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)O 27191469 GGWIMKUMRZRPQK-JZNUKTFYSA-N 441.571 4.783 0 1 IJAF CCCCCCOc1ccc(C(=O)CCN2CCN(C(C)=O)CC2)c(Cl)c1Cl 43120331 YWJJCLHKUWHJCZ-UHFFFAOYSA-N 429.388 4.689 0 1 IJAF CNC(=O)[C@H]1CC[C@H](c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn32)CC1 100618972 XJSZEPVYOXCKNG-KDURUIRLSA-N 441.535 4.791 0 1 IJAF COc1cccc(OC)c1[C@H]1CCCC(=O)N1Cc1ccc(OC(F)(F)F)c(F)c1 167850456 VUALQEISUFUNML-OAHLLOKOSA-N 427.394 4.995 0 1 IJAF c1ccc([C@H]2CCc3cc(Oc4ncc(CNCCn5cccn5)s4)ccc3O2)cc1 169710602 VGNGGKAQHXRKHD-JOCHJYFZSA-N 432.549 4.988 0 1 IJAF COc1ccc2[nH]cc(CCn3cc(NC(=O)c4ncoc4-c4ccccc4F)cn3)c2c1 201519811 IHMCGUALJBZONR-UHFFFAOYSA-N 445.454 4.662 0 1 IJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1ccc(Cl)c(F)c1 261161011 QVPLCKZKBFKHPU-SFHVURJKSA-N 446.837 4.635 0 1 IJAF COc1ccc([C@H](C(=O)Nc2ccc(C(C)(C)C)cc2)N(C)C(=O)c2ccc(O)nc2)cc1 299826501 PIBUURJIMMZKSJ-HSZRJFAPSA-N 447.535 4.545 0 1 IJAF CC[C@@]1(C)C[C@@H]1c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 586892141 UKSFNEGZOMQJRU-AMGIVPHBSA-N 445.611 4.509 0 1 IJAF O=Cc1ccc(OCc2occc2-c2nc3ccc(I)cc3[nH]2)cc1 586900975 OMKXESBEPHTBDD-UHFFFAOYSA-N 444.228 4.819 0 1 IJAF CSc1ccc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc2c1 586944170 MZTGBSIKFKEVFV-UHFFFAOYSA-N 429.592 4.534 0 1 IJAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2c(Cl)cnc(Cl)c2[nH]1 586946440 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PNJYWBAWDROQQO-UGKGYDQZSA-N 425.525 4.815 0 1 IJAF COc1cc(Br)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1O 587540442 OVVUDXUUXJKZTK-WIYYLYMNSA-N 443.249 4.572 0 1 IJAF CC(C)(C)OC(=O)N[C@@H]1CCC[C@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587579466 NQYYQJGFSMFJMR-YOQPTCTGSA-N 425.481 4.560 0 1 IJAF O=C(c1ccc(COc2ccc3c(c2)CCC3)cc1)n1ncc2ccc(Cl)cc2c1=O 587652177 NILKLBQRMUVJJE-UHFFFAOYSA-N 430.891 4.806 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N1 587770349 PXYRNZOCBFMUKW-ZLENFMNRSA-N 443.357 4.536 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCC2OCCCO2)(c2ccccc2)N1 587835940 XWNPZVRQRUUOHS-QRQCRPRQSA-N 434.349 4.909 0 1 IJAF Cc1nc(N)sc1[C@@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587850755 FLRJJMSQBHUNJD-GIPWTMENSA-N 432.362 4.761 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cnc(Nc3cccnc3)s2)N1 587854077 PHOKPWRAJHXYAS-WLRWDXFRSA-N 433.350 4.981 0 1 IJAF CCOC(=O)CCCC[C@@]1(c2ccccc2CN2CCC2)NCCc2cc(C)c(F)cc21 962302176 SRCRSUINNJRFCI-MHZLTWQESA-N 438.587 4.853 0 1 IJAF COCCn1c(C)c(C)c([C@@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)c1C 962647034 VMVWSTCLVNKWCX-LSYYVWMOSA-N 429.608 4.896 0 1 IJAF CCOC(=O)CCC[C@]1(c2ccccc2C(F)(F)F)c2ccsc2CCN1C(N)=O 962720784 YALZNOIXNZGOPK-FQEVSTJZSA-N 440.487 4.681 0 1 IJAF COc1c(Cl)cc([C@H]2NCCc3cc4cccc(OC)c4nc32)cc1Br 963050960 DGAOYWCSCPYTHQ-GOSISDBHSA-N 433.733 4.903 0 1 IJAF Cc1nc(Cl)ccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963448224 MWFZXBJYFUQOSS-REWPJTCUSA-N 445.906 4.766 0 1 IJAF CCc1cccnc1[C@@]1(C)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963472370 QBCYNDUYMDFLAP-CUNXSJBXSA-N 439.515 4.541 0 1 IJAF Cc1nc2ccc(Cl)cc2nc1Oc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)cc1 1772571488 XSOVPMPGDRVKQZ-IBGZPJMESA-N 427.888 4.613 0 1 IJAF c1ccc(CC2CCN(CCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1 1772574976 IIWFDMLUMDSOOK-UHFFFAOYSA-N 437.591 4.808 0 1 IJAF COc1cc2nccc([C@H](OC(=O)C3CC3)c3ccc4ncccc4c3OC)c2cc1OC 1772608193 SNGAMBIGHJSZKV-VWLOTQADSA-N 444.487 4.851 0 1 IJAF O=C(c1nnc(NCCc2ccncc2)o1)c1nc2ccc(-c3ccccc3)cc2s1 1772636183 XUKWIIFDGKRAFB-UHFFFAOYSA-N 427.489 4.627 0 1 IJAF CC1(C)OC(=O)N([C@H]2CC[C@H](NC(=O)c3cc[nH]c4nccc3-4)CC2)[C@H]1c1ccccc1 1772645461 GGIKDECQVYMILY-WFXMLNOXSA-N 432.524 4.528 0 1 IJAF CCOc1ccccc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCc1ccc(F)cc1 4049561 ZJAJVBMXHAIRIS-ILBGXUMGSA-N 432.495 4.675 0 1 IJAF CN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc13)C(=O)N2 13450187 XUZLBDDBJOPPIZ-UHFFFAOYSA-N 428.513 4.875 0 1 IJAF COC(=O)N1C=CC=C([C@H]2C(C(=O)OCC(C)C)=C(C)N=C(C)/C2=C(/O)OCC(C)C)C1 27712504 LQZLVFZEWVKLTB-OBVHCKHUSA-N 446.544 4.515 0 1 IJAF O=C(Nc1ccc2cccnc2c1)c1cc(Cl)ccc1NS(=O)(=O)c1ccccc1 28870755 UASVCMQDBUJXHU-UHFFFAOYSA-N 437.908 4.941 0 1 IJAF COc1ccccc1N1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O 34804215 YFKUZVBMNGNFRI-UHFFFAOYSA-N 428.319 4.992 0 1 IJAF in-vitro CC(=O)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1 36382085 BFWSZUQLLLTVRD-UHFFFAOYSA-N 431.161 4.684 0 1 IJAF COc1cc(CC(=O)NCc2ccc(C(C)(C)C)cc2)c(Br)cc1OC(C)=O 64447787 SWISDCZTOHILMB-UHFFFAOYSA-N 448.357 4.539 0 1 IJAF CCOC(=O)C1=C(Nc2ccc(F)cc2)C(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1 84724699 PZRGIFOMVBLQOG-XMMPIXPASA-N 430.479 4.839 0 1 IJAF O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc2c(c1)CC=N2 100623455 PWGPQKRCOBRABD-UHFFFAOYSA-N 427.891 4.833 0 1 IJAF C=C1C[C@@](C)(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)N=C(N)S1 147030974 KJINIJVBPQMYMS-SFHVURJKSA-N 425.316 4.960 0 1 IJAF CCOc1ccccc1[C@@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169694956 FGVLJAQVFYZUDP-FCHUYYIVSA-N 446.503 4.629 0 1 IJAF Cc1ccc([C@@H]2CCc3cc(Oc4ncc(C(=O)NCc5ccno5)s4)ccc3O2)cn1 169710640 LUUNEHLZGUHEJR-FQEVSTJZSA-N 448.504 4.623 0 1 IJAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)C[C@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 256433469 NCLLSOCDVMFDSK-RDWLVNLBSA-N 432.645 4.765 0 1 IJAF COc1cc(-c2ccc3[nH]cc(C(C)=O)c(=N[C@H]4CC[C@H](N)CC4)c3c2)cc(Cl)c1O 473200868 HGXBCQGRQAYWQA-QAQDUYKDSA-N 439.943 4.576 0 1 IJAF Brc1ccc([C@@H](c2nc3cc(Br)ncc3[nH]2)N2CCCC2)cc1 586986455 XSOCDXDLQGOTPX-INIZCTEOSA-N 436.151 4.668 0 1 IJAF COc1cc(/C=C/c2nc3cc4c(cc3[nH]2)OCC(=O)N4)cc(Cl)c1OCC(C)C 587046019 CDTMXPUTXUQSFB-SNAWJCMRSA-N 427.888 4.761 0 1 IJAF O=C(O)c1cc(Br)cc2nc(-c3cccc(OCn4cc(Cl)cn4)c3)[nH]c12 587082467 QGJWIVLDAKQUMD-UHFFFAOYSA-N 447.676 4.577 0 1 IJAF FC(F)(F)c1nn(CCc2nc3cc4c(cc3[nH]2)OCCCO4)c(C2CC2)c1Cl 587116609 JBSNIJGBIMLASD-UHFFFAOYSA-N 426.826 4.713 0 1 IJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3coc4cc(F)ccc34)[nH]c2c1 587175824 WXTYTRZGPBDOLI-UHFFFAOYSA-N 437.452 4.925 0 1 IJAF COc1cc2c3c(c1)O[C@](c1ccccc1)(c1sc(N)nc1-c1ccccc1)[C@@H](C2)C3=O 587453752 YVPBVVZUJBDGBI-SIBVEZHUSA-N 440.524 5.092 0 1 IJAF CCCc1c(O)ccc2c1O[C@](c1cccc(N)c1)(c1ccc(OC)c(OC)c1)CC2=O 587473578 XZLAEQKODBZVBN-AREMUKBSSA-N 433.504 4.853 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cn2cccc(Br)c2n1 587541324 AZONBGMPVNAKTI-PXNSSMCTSA-N 437.249 4.505 0 1 IJAF Cc1cc(Cl)nc(-n2cccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587552131 NTHPIGSNPIVHTP-DENIHFKCSA-N 433.851 4.638 0 1 IJAF 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CCOC(=O)c1cc(Br)c2[nH]c(C/C=C\c3ccc(OC)cc3OC)nc2c1 587929086 PRHVSIIKPFJIIQ-WAYWQWQTSA-N 445.313 4.775 0 1 IJAF CCOC(=O)CC[C@]1(c2ccc(SC)cc2Cl)NCCc2c1c(C(C)C)nn2C 962922162 VRQILLJOUDKXQG-JOCHJYFZSA-N 436.021 4.651 0 1 IJAF CCOC(=O)c1c(N)sc([C@]2(C)c3ccsc3CCN2Cc2cccnc2)c1C 962989914 ATTSJMBUAXFWOQ-QFIPXVFZSA-N 427.595 4.594 0 1 IJAF COCc1cccc2nc(NC(=O)c3sc4c(C(C)=O)ccc(CO)c4c3C)ccc12 1772638261 YWOYWRCZGYCSEN-UHFFFAOYSA-N 434.517 4.852 0 1 IJAF COCCOc1ccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)cc1 1911581861 KNQSTKIOHAWYMV-UHFFFAOYSA-N 440.975 4.744 0 1 IJAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](OC(C)=O)C[C@@]2(C)[C@H]3C[C@H](C)[C@H]2C(C)=O)C1 2356447190 MUKWHGGWGASXHY-WKHRAIDMSA-N 432.601 4.954 0 1 IJAF Cc1nc2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)N(C)Cc3ccccc3)[C@H](O)[C@@H]1[C@@H]2C 2356508678 NOMQAXGPCJFDIX-NJNZFJNBSA-N 426.626 4.799 0 1 IJAF CC(C)CC[C@H](O)[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H]4OC[C@]5(CC[C@H](O)C[C@]45O)[C@H]3CC[C@]12C 2356789170 CZJSSWZFNKTXGS-FXKYXRAUSA-N 434.661 4.543 0 1 IJAF O=C(NCc1ccccc1)c1ccc(NC(=O)N2C[C@H]3CCCN3c3ccccc32)cc1 8610237 MJNWRHPCAJXJNN-JOCHJYFZSA-N 426.520 4.638 0 1 IJAF aggregator CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1cc2ccccc2cn1 13559113 QPWFCJPPURFKCD-IBGZPJMESA-N 427.545 4.708 0 1 IJAF CC(=O)Nc1ccc(-c2nc3cc(C(=O)NC45CC6CC(CC(C6)C4)C5)ccc3[nH]2)cc1 13586370 QYUXSINMERBBPJ-UHFFFAOYSA-N 428.536 4.887 0 1 IJAF CC(C)c1c(CC[P@](=O)(O)C[C@@H](O)CC(=O)O)n(-c2ccc(F)cc2)c2ccccc12 26744600 ZDXISXLUXINJAK-SFHVURJKSA-N 447.443 4.542 0 1 IJAF CC(C)C[C@H](C(=O)O)[C@@H](C)[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O 29051614 MPKPCOHOSLKQSB-ZNZDAUKMSA-N 441.355 4.865 0 1 IJAF CCN(CC)C(=O)c1c(N)ncnc1Nc1ccc(OCc2ccccc2)c(Cl)c1 40836637 VGJXHWMSDLZKOL-UHFFFAOYSA-N 425.920 4.517 0 1 IJAF CN1CCN(c2ccnc3ccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)cc23)CC1 45195207 LVWTWSKEYBDODS-UHFFFAOYSA-N 430.339 4.937 0 1 IJAF NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21 45338837 LRZYYIZFBXFSJB-UHFFFAOYSA-N 439.548 4.787 0 1 IJAF O=C(Nc1nccs1)[C@H](CC1CCCC1)c1cccc(S(=O)(=O)C(F)(F)F)c1 49112187 DQBDIQOXFMMQTJ-OAHLLOKOSA-N 432.489 4.739 0 1 IJAF Cc1cccc2c(=O)n(-c3ccccc3)c(SCC(=O)Nc3ccc4c(c3)CCC4)nc12 64708131 IJRCTHALCGUPEE-UHFFFAOYSA-N 441.556 4.914 0 1 IJAF Cn1cc(-c2ccc(CN3C(=O)[C@]4(CCN(C5CCCC5)C4)c4ccccc43)cc2)cn1 95586896 NIOBMHUCDISLEJ-MHZLTWQESA-N 426.564 4.520 0 1 IJAF CC(C)[C@@H](C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccccc4)cc3)n2)c(=O)c1=O 101595913 BJNKDKLJGNNUHU-MRXNPFEDSA-N 427.508 4.683 0 1 IJAF COc1ccc2ccccc2c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 167092195 OJYKGPARJOJVHO-RBUKOAKNSA-N 431.410 4.582 0 1 IJAF O=C(NC[C@H]1COc2ccccc2O1)c1ccc2c(ccn2Cc2ccc(F)cc2F)c1 198390800 LNHXUVCYXUBELO-FQEVSTJZSA-N 434.442 4.538 0 1 IJAF COc1c([C@H](CC(C)C)OC)ccc(Oc2c(O)cc(C)cc2COC(C)=O)c1C(=O)O 238777765 KHTVQHHROPEJOZ-FQEVSTJZSA-N 446.496 4.996 0 1 IJAF Cc1ccc(C(=O)Nc2ccc(Cl)c(C(=O)Nc3ccc(-c4ncc[nH]4)nc3)c2)cc1 299865796 OCTDTSNAWKHTHV-UHFFFAOYSA-N 431.883 4.938 0 1 IJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H]4Cc5ccccc5S4)[nH]c3c2)cc1 587039226 CYWYKRHWXYSJPU-NRFANRHFSA-N 437.546 4.762 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1cccc(CCC(=O)OCc4ccccc4)c1)[C@@H](C2)C3=O 587445432 YXSIKMVKHCOFIK-WXVAWEFUSA-N 428.484 4.860 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](CC(=O)OCC)(c1cc(F)c(F)c(F)c1F)CC2=O 587466480 NYRYZMGTHFBSEF-QFIPXVFZSA-N 440.389 4.715 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CCc3cc(I)ccc31)CC2=O 587466735 BBWMGDZSDPJAEP-HXUWFJFHSA-N 434.273 4.756 0 1 IJAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)c1ccc(O)cc1OC(=O)[C@H]2c1ccccc1 587533461 UEJGJTJYHFKKDZ-SHQCIBLASA-N 426.468 4.835 0 1 IJAF CCOC(=O)[C@@]1(c2ccc(F)c(Cl)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587559082 VTWCJKRVINGSKN-CVDCTZTESA-N 442.826 4.605 0 1 IJAF N=c1[nH]c2ccc([C@]3(c4ccccc4)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2[nH]1 587586101 BCXXZMUTEQRYNH-KCWPFWIISA-N 449.466 4.586 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC[C@H]2CNC(=O)OC(C)(C)C)N1 587745979 YAUYGCOUGKZVPK-VQZRKKFQSA-N 427.358 4.643 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(C(=O)OC(C)(C)C)[C@H](C)C2)N1 587762622 UIBHBBVQQDKYAT-IZDJOXEWSA-N 427.358 4.737 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H]2CCCCN2C(=O)OC(C)(C)C)N1 587767033 HUVNJRDZQFOEFL-UYHISHBKSA-N 427.358 4.953 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(C(=O)OC(C)(C)C)CC[C@H]2C)N1 587771204 WBJRIIGQAXQQLG-LKBUQDJMSA-N 441.385 4.985 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)C1CN(C(=O)OC(C)(C)C)C1 587858823 BRZBHVODHNORNB-UHFFFAOYSA-N 440.327 4.763 0 1 IJAF Nc1ccccc1-c1ccc([C@H]2N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1 962644165 TYRAGVNHMBMHRV-GHTZIAJQSA-N 428.410 4.523 0 1 IJAF CC[C@]1(c2cccc(Br)c2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962701465 QZLPJQDJTKTAJZ-FUHWJXTLSA-N 446.238 4.860 0 1 IJAF O=C1Nc2ccc3ccccc3c2[C@@]12NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962962561 WBVJISIAGKKVAX-XMMPIXPASA-N 438.449 4.706 0 1 IJAF Cc1nc(-c2cc([C@@]3(C)N[C@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)cs2)cs1 962963814 ISISAQOIFVZSHI-ORAYPTAESA-N 440.924 4.974 0 1 IJAF CN1C(=O)C[C@@H]2CN[C@](C)(C[C@H]3CCCCCN3C(=O)OC(C)(C)C)c3cccc1c32 963033821 VEPUOXRAMAFQHA-QJMRKGMQSA-N 427.589 4.525 0 1 IJAF CCCN1[C@@H](C)Cc2ccccc2[C@]12c1ccccc1C(=O)c1c(O)ccc(NC(C)=O)c12 963229065 MXIXBKQWKBPSJU-YMGMXPECSA-N 440.543 4.844 0 1 IJAF Clc1cc(NCC2CC2)c2ncc(-c3ccc4[nH]c(=Nc5ccccc5)[nH]c4c3)n2n1 1857616891 GGADVSJAPKTOKZ-UHFFFAOYSA-N 429.915 4.913 0 1 IJAF COC(=O)c1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@H](CNC(=O)C4CCC4)C=C3C)[nH]c2c1 2356306201 GZTIEELHBVQAIF-PCCBWWKXSA-N 437.584 4.663 0 1 IJAF CC(C)(O)CCC[C@](C)(O)[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@@]21C 2356534875 KQTBMRBMNBEPAZ-MRMNRVFHSA-N 434.661 4.589 0 1 IJAF CCc1nc2c(OCCOc3ccc(F)cc3)cccn2c1N(C)C(=O)c1cccs1 61905052 RKLARZKBCWVYQF-UHFFFAOYSA-N 439.512 4.832 0 3 IJAF COc1ccc2cc(C3=C[C@@H](c4ccc(Br)cc4)N4N=CNC4=N3)ccc2c1 20754375 BZBXIUUNKOTTHA-NRFANRHFSA-N 433.309 4.911 0 1 IJAF NS(=O)(=O)c1ccc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1 26952558 UXACRXVBPVXVBZ-UHFFFAOYSA-N 443.981 4.678 0 1 IJAF CCC[C@@H]1C[C@@H](C(=O)NCc2cccc(C)n2)CN(Cc2nc(-c3ccccc3)oc2C)C1 71334187 UVLQDJOVQCAPSE-FYYLOGMGSA-N 446.595 4.908 0 1 IJAF CCc1cnc(-c2cnc(N(C)CC(C)C)nc2-c2cc(OC)c(OC)c(OC)c2)s1 82166776 PKLREOGORFLCEA-UHFFFAOYSA-N 442.585 4.948 0 1 IJAF CN1CCC[C@@H]1CCn1c(-c2cccs2)nc2c(NCc3cccc(F)c3)ncnc21 82184504 BAPUGIZKRBDCCT-GOSISDBHSA-N 436.560 4.790 0 1 IJAF CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@](C)(O)[C@@H]2COc2ccc3ccc(=O)oc3c2)C1(C)C 100775760 RIPKCRCUFJSKKD-CYAFDCGGSA-N 442.552 4.707 0 1 IJAF endogenous,in-man O=C(O)C1(n2cc(-c3cc(F)cc4c3-c3ccccc3[C@@]4(O)C(F)(F)F)cn2)CCCC1 144886827 XCABSEODZPFCJE-QFIPXVFZSA-N 446.400 4.822 0 1 IJAF COc1cc(NC(=O)c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)cc(OC)c1OC 167190073 IBFRSVSLBINPOJ-UHFFFAOYSA-N 447.491 4.512 0 1 IJAF CC(C)(C)c1cc(/C=C/c2ccccc2)cc(C(C)(C)C)c1OC[C@@H](O)CNCCO 169318817 LTOCCKUEYXFNTG-GNNUASRNSA-N 425.613 4.774 0 1 IJAF CSc1ccc(N2C(=O)C(=O)[C@H](C(=O)C(C)C)[C@H]2c2ccccc2OCC2CC2)cc1 169696743 AMZRNZZRYMVDCM-FCHUYYIVSA-N 437.561 4.696 0 1 IJAF Clc1ccc(NC[C@@H]2CCCOC2)nc1-c1ccnc2[nH]c(C3CCNCC3)cc12 220144223 HNPTYSZZMYFNSK-HNNXBMFYSA-N 425.964 4.584 0 1 IJAF CC(=O)OC[C@@H](OC(C)=O)[C@@]1(C)CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CCC[C@]3(C)COC(C)=O)C1 238777454 KFYQDQNPKJSSMV-DEXYTWLKSA-N 448.600 4.994 0 1 IJAF CN(C)CCOc1ccc2nc(COc3ccc4ccccc4c3Br)[nH]c2c1 587002521 VWQMSCWGCMMSHK-UHFFFAOYSA-N 440.341 4.998 0 1 IJAF C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587343340 JYLMKGYJLLPKOL-DIUWLVJMSA-N 441.499 4.906 0 1 IJAF COc1cc2c3c(c1)O[C@]1(C[C@@]4(NC(=O)OC(C)(C)C)CC[C@@]1(C)C4(C)C)[C@@H](C2)C3=O 587432340 KQQCYIMTTKBDPE-NBQXJWNKSA-N 427.541 4.675 0 1 IJAF CCN1C(=O)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccc(Br)cc21 587500483 XEVBGGVNTSKZKI-QFIPXVFZSA-N 426.310 4.555 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(Br)nc1Cl 587546527 OKWYIAUQVSVYDG-YJBOKZPZSA-N 432.657 4.906 0 1 IJAF CCN(CC)c1ccc(-c2nn(C(=O)Oc3ccccc3)c(=O)c3ccccc23)c(O)c1 587665978 VMOVDPMXLRITLC-UHFFFAOYSA-N 429.476 4.662 0 1 IJAF Cc1ccc([C@]2(CC(=O)C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)o1 587702104 DNEIEBYRMIHTCK-HUTHGQBESA-N 434.227 4.789 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(c2ccc(F)cc2F)N1 587724902 MGAFGIZQZDKPTF-DGIBIBHMSA-N 428.248 4.509 0 1 IJAF COc1ccccc1[C@@]1(c2ccccn2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587770938 KSDBSOZOYHUDCE-RCDICMHDSA-N 427.317 4.818 0 1 IJAF COc1ccc2[nH]cc(CCNC(=O)CC3CCN(Cc4ccccc4Cl)CC3)c2c1 653864043 KUZCIBBEDSNZAX-UHFFFAOYSA-N 439.987 4.791 0 1 IJAF COc1ccc2c(c1)[C@]1(C=C(c3ccc(OC)c(OC)c3)O2)NCCc2cc(C)c(F)cc21 962303832 WTWHDGXCPAVKFR-HHHXNRCGSA-N 447.506 4.983 0 1 IJAF Cc1cc(Br)cc2c1NC(=O)[C@@]21c2ccsc2CCN1Cc1ccco1 962720165 ZCSJZTSALLINKE-HXUWFJFHSA-N 429.339 4.666 0 1 IJAF NC(=O)c1c(-c2ccc(Oc3ccc(F)cc3)cc2)nn2c1NCC[C@@H]2c1ccccc1N 1772576255 ATVWSVZIBUCRNI-OAQYLSRUSA-N 443.482 4.568 0 1 IJAF NCCNC[C@H]1CN(c2nc3ccc(Cl)cc3s2)Cc2[nH]c3ccc(Cl)cc3c21 1857569711 PMFDDPZUNUSNQO-LBPRGKRZSA-N 446.407 4.737 0 1 IJAF CCCCCCn1cnc2c(Nc3ccc(Cl)cc3)[nH]c(=N[C@H]3CC[C@H](N)CC3)nc21 1857758816 QYMYVDVIXGVLGX-UAPYVXQJSA-N 442.011 4.907 0 1 IJAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](N)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356531093 YQYXKZJKLISVTR-WSSZMBGUSA-N 431.661 4.731 0 1 IJAF CC(=O)Nc1cc(-c2ccccc2CN(C)C)cn2c(-c3ccc(C(C)=O)cc3)cnc12 61906518 QOOBTIMCOPSCES-UHFFFAOYSA-N 426.520 4.891 0 3 IJAF CC(C)c1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 767113 UXBKWIBBZLDUTN-SLQPCKNISA-N 442.559 4.622 0 1 IJAF O=S(=O)(c1ccccc1)N1CCC2(CC1)CN(C(c1ccccc1)c1ccccc1)C2 3955747 XDMRVEIBFNTEJA-UHFFFAOYSA-N 432.589 4.563 0 1 IJAF CCCCCCC1=NO[C@@H](c2ccoc2)[C@H]1C(=O)NCCc1cccc(OC)c1OC 4274384 KDAVAQQNWKBRJQ-GMAHTHKFSA-N 428.529 4.670 0 1 IJAF CC1(C)[C@@H](O)C=C[C@@]2(C)[C@H]1CC(=O)O[C@@]1(C)C3=CC(=O)O[C@H](c4ccoc4)[C@]3(C)CC[C@H]21 8681216 NCNXULVCMORARX-VNSOYDAESA-N 440.536 4.505 0 1 IJAF O=C(CCC(=O)N1CC=C(c2c[nH]c3ccccc23)CC1)NCCc1ccc(Cl)cc1 9211843 WXABPSHUXXHTSN-UHFFFAOYSA-N 435.955 4.576 0 1 IJAF c1ccc(COc2ccc3nc(N4CCN(Cc5ccccc5)CC4)c4cccn4c3n2)cc1 13762460 TWVWKVHMRMXBRT-UHFFFAOYSA-N 449.558 4.784 0 1 IJAF COc1ccc(-c2[nH]c(S(=O)(=O)C(F)(F)C(F)F)nc2-c2ccc(F)cc2)cc1 28218619 DVOKJHLTWCSLHG-UHFFFAOYSA-N 432.370 4.523 0 1 IJAF COC(=O)c1ccc(-c2cnc(C(=O)CCc3ccc(COc4ccccc4)cc3)o2)nc1 29136196 XTVHOEIFUAZBAD-UHFFFAOYSA-N 442.471 4.918 0 1 IJAF CN(C[C@H](CCN1CCC(CO)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1 29558084 NVGPFHRBRMFXCQ-NRFANRHFSA-N 449.422 4.944 0 1 IJAF COc1ccc(CCN2CC[C@@H](Nc3nc4ccccc4n3Cc3ccc(F)cc3)C2)cc1 34440351 GXGLNUHZGXXOQI-HSZRJFAPSA-N 444.554 4.961 0 1 IJAF Cc1ccc(Oc2cncc(NCCCC(C)(C)CO)n2)c(-n2nc3ccccc3n2)c1 82068450 JOXKMKYPHJOCDW-UHFFFAOYSA-N 432.528 4.522 0 1 IJAF Fc1ccc(CNc2ncnc3c2nc(-c2cccs2)n3CCc2ccccn2)cc1 82185783 JFQBGGIOZBAOIJ-UHFFFAOYSA-N 430.512 4.944 0 1 IJAF CCCOc1ccc(O)c([C@H](CC(=O)N2C[C@@H](C)C[C@@H](C)C2)c2ccc3c(c2)OCO3)c1 95597272 PUQIPYMVFFGWDP-LVCYWYKZSA-N 439.552 4.936 0 1 IJAF CC(=O)N1[C@H]2C=C(CN3CCC(Nc4ccc5cc(Cl)ccc5n4)CC3)C[C@H]1CCC2 101139299 YJVGVOJVWTYFEB-DHIUTWEWSA-N 439.003 4.864 0 1 IJAF CCCCN(Cc1ccccc1)C(=O)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 167018186 KCWYVDDISSDNDW-UHFFFAOYSA-N 429.564 4.682 0 1 IJAF CC(C)c1ccc(NC(=O)N2CCC[C@@]2(N)C(=O)NCc2ccc(Cl)c(Cl)c2)cc1 200150614 OZYLOBCEPYGHNK-QFIPXVFZSA-N 449.382 4.716 0 1 IJAF CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)c(Cl)c2)c(F)c1 224750491 SPSRJTFOVMOGCX-UHFFFAOYSA-N 433.936 4.867 0 1 IJAF Oc1cccc2c1OCC(c1nc3c(OC(F)(F)F)cc(Br)cc3[nH]1)=C2 586906896 AYYHLUKVPQMOBV-UHFFFAOYSA-N 427.176 4.863 0 1 IJAF CCOC(=O)c1cc(Br)c2nc(-c3nc4ccc(OC)cc4s3)[nH]c2c1 587035246 OIZCGIQYSNHILT-UHFFFAOYSA-N 432.299 4.787 0 1 IJAF CCCN1C(=O)[C@@](O)(Cc2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c2ccccc21 587107870 WFENRWSDXSRMHB-MUUNZHRXSA-N 434.495 4.633 0 1 IJAF COC(=O)c1cc(Cl)c2[nH]c([C@H](C(C)C)N(C)C(=O)OCc3ccccc3)nc2c1 587198097 TYCLYWLHRKDLDL-IBGZPJMESA-N 429.904 4.969 0 1 IJAF O=S(=O)(c1ccc2nc(-c3cccc(Nc4ccc(O)cc4)c3)[nH]c2c1)C(F)(F)F 587242437 LPOUSDGZOPVSBH-UHFFFAOYSA-N 433.411 4.973 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1c(-c4ccc(Br)cc4)noc1C)[C@@H](C2)C3=O 587419049 RQLOGBUIJCBBSK-BTYIYWSLSA-N 426.266 4.910 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(N)c(Br)c2)N1 587679497 QVNORMVXLLSCLF-XYZCENFISA-N 428.143 4.731 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Cl)cc2)(c2cncnc2)N1 587700757 MBAPAJKIBPAZSN-ODXCJYRJSA-N 432.724 4.858 0 1 IJAF COC(=O)c1cc(Cl)ccc1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587701337 XCPZJDNXNIUVIV-DGIBIBHMSA-N 426.713 4.826 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2cnc3ccccn23)(C(F)(F)Cl)N1 587706273 PJVKIDBVXABRLV-QGHHPUGFSA-N 444.682 4.845 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(-c3ccc(F)c(Cl)c3)nn2)N1 587720940 UHPFGFYRJNKNKO-LZVRBXCZSA-N 439.691 4.585 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(c2ccc(F)cc2F)N1 587724908 MKNLNDJAJRTNDU-GIGQVBGESA-N 428.248 4.509 0 1 IJAF COCCCOc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OC 587792833 LPABMGDBZJLXLX-ZSEKCTLFSA-N 438.337 4.636 0 1 IJAF CCOc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OC(=O)CC 587801326 KAMNTDIGZLGRNR-LAJNKCICSA-N 436.321 4.926 0 1 IJAF CS(=O)(=O)Nc1ccc(-c2csc(COc3cccc(OC(F)(F)F)c3)n2)cc1 587924023 ZHNVQHTWLOCSAW-UHFFFAOYSA-N 444.456 4.659 0 1 IJAF CC(C)(C)[C@]1(c2cc(F)c(F)c(F)c2)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962638668 NKHPRLFKPHIPIT-VBKZILBWSA-N 447.375 4.891 0 1 IJAF COc1cc2c(cc1OC)[C@]1(COC(C)(C)C1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962675670 OLKQAXDICMTVKN-QHCPKHFHSA-N 449.469 4.815 0 1 IJAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@](CCc2cc(F)c(F)c(F)c2)(c2cccc(F)c2)N1 962900589 RRGQHVXIDSXLKM-GBXCKJPGSA-N 447.403 4.857 0 1 IJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@H]2c1cn(Cc2ccccc2)nc1-c1cccnc1 963636671 ROMPMWHYZLVBFO-DNOBIOAJSA-N 440.547 4.634 0 1 IJAF C[C@]12C(=O)N(c3cccc(F)c3)C(=O)N1[C@@H]1c3ccccc3OC[C@@H]1[C@H]2c1ccccc1 15936697 OMUSGZPTVZFCLO-DNRBGDKYSA-N 428.463 4.900 0 3 IJAF Cc1c(Br)cccc1NC(=O)[C@@]1(C)CCN1Cc1ccccc1OC(F)F 61907591 NCTPMMICFIZDBO-HXUWFJFHSA-N 439.300 4.962 0 3 IJAF CC1=C(CC[C@@H](C)CO)O[C@H]2C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@@]3(C)[C@H]12 254003373 YHGXHXTZNBXLKF-QFIGWZLMSA-N 430.629 4.877 0 3 IJAF O=C(NC[C@H]1CCC2(CCN(Cc3cccc(-c4ccco4)c3)CC2)O1)c1ccccc1 12023187 BYAWPLADWXMSQR-XMMPIXPASA-N 430.548 4.890 0 1 IJAF Cc1nc2cnccc2n1CC1CCN(C(=O)NC(c2ccccc2)c2ccccc2)CC1 13745847 RSDBILCJGKOLKM-UHFFFAOYSA-N 439.563 4.951 0 1 IJAF C=C[C@]1(C)CCC2=C([C@H]1OC(C)=O)[C@H](OC(C)=O)C[C@@H]1[C@](C)(C(=O)OC)CCC[C@@]21C 15060785 PTPSBTFGOXVADZ-WFDSPLIASA-N 432.557 4.522 0 1 IJAF biogenic CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@H]1Oc1ccc(C(=O)O)c2ccccc12 27867001 VTUXVKNODRFDTM-DEOSSOPVSA-N 446.503 4.801 0 1 IJAF CN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 28098610 MNVTXUPCTQRIEV-UHFFFAOYSA-N 443.334 4.955 0 1 IJAF Nc1ccccc1SC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1 28124784 WOBSVVYLPWQEIY-SIKLNZKXSA-N 429.973 4.656 0 1 IJAF O=C(Nc1ccccc1NC(=O)c1ccc(F)cc1)OCC1CCN(c2ccncc2)CC1 28525875 ZISWSDMOLNRTHE-UHFFFAOYSA-N 448.498 4.938 0 1 IJAF CN1CCN(CCc2ccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)cc2)CC1 28821340 GFMLSFXYFKGRNS-UHFFFAOYSA-N 446.986 4.812 0 1 IJAF CCCCN(CC(=O)N1c2ccccc2-n2cccc2[C@H]1c1ccc(OC)cc1)C(=O)CC 35229151 QRXQVUIAEDXIOU-HHHXNRCGSA-N 445.563 4.961 0 1 IJAF CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)[C@@H](C(=O)N(C)C)c1ccccc1 38149646 JFQRHNPSAQDYTO-QGZVFWFLSA-N 448.407 4.655 0 1 IJAF CCCCNC(=O)CC1=C(C)/C(=C/c2ccc(S(C)(=O)=O)cc2)c2ccc(F)cc21 43073908 MNKOTQHMLDZSNS-BKUYFWCQSA-N 427.541 4.863 0 1 IJAF O=C(Cc1ccccc1)NCc1ccc(Nc2c(-c3cccnc3)nc3ccccn23)cc1 45320642 XXNLRXMKEBFNQK-UHFFFAOYSA-N 433.515 4.999 0 1 IJAF CCc1nc(-c2ccc(OC)cc2)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)o1 103294284 ONTMCSJCILDQTH-UHFFFAOYSA-N 425.916 4.528 0 1 IJAF CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2Br)C2=C(O)CCCC2=N1 103995685 AKRYAFJXPDAHLV-XOBRGWDASA-N 446.341 4.980 0 1 IJAF CCc1ccc([C@H]2C[C@H](C(=O)Nc3ccccc3)CN(C(=O)c3scnc3C)C2)cc1 204893747 FOOYAKJFNSHGKI-SFTDATJTSA-N 433.577 4.899 0 1 IJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1cccs1 299876672 GCJCYKZEWRPROT-FUVHETFMSA-N 429.538 4.687 0 1 IJAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 299877165 GUQJHEGHAHSETN-PAGJKFBLSA-N 442.559 4.969 0 1 IJAF O=C1O/C(=C\c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)c2ccccc21 586906760 QCHLSYPHHYXCQG-QPEQYQDCSA-N 425.160 4.893 0 1 IJAF c1ccc(-c2csc(Nc3cccc(-c4nc5cc6c(cc5[nH]4)OCCO6)c3)n2)nc1 587021958 UAWCFNYLKIJDKO-UHFFFAOYSA-N 427.489 5.263 0 1 IJAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4cccc(OCc5ccccc5)c4[nH]3)cc12 587036911 BHDQWDYFPMIKGU-HNNXBMFYSA-N 445.548 4.890 0 1 IJAF CCOC(=O)c1cnn(-c2ccc(-c3nc4cc(OC)ccc4[nH]3)cc2)c1C(F)(F)F 587114528 DHKHTLIYKKZWNP-UHFFFAOYSA-N 430.386 4.620 0 1 IJAF C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cc(Br)c(F)c(F)c4[nH]3)cc2N1 587125988 ILDVNGUDEAZGII-CDUCUWFYSA-N 436.182 4.775 0 1 IJAF Fc1ccc(-n2nnc(-c3nc4cc(C(F)(F)C(F)(F)F)ncc4[nH]3)c2C2CC2)cc1 587168874 QDGOASVFNMSBLG-UHFFFAOYSA-N 438.335 4.876 0 1 IJAF COc1cc2c3c(c1)O[C@@](/C=C(\C)N(C)C)(c1ccc(Br)cc1)[C@@H](C2)C3=O 587417060 IAPILEWINFZCII-LVQBRJSSSA-N 428.326 4.566 0 1 IJAF CCOC(=O)[C@@]1(c2c(C)nn(-c3ccccc3)c2C)CC(=O)c2ccc3c(c2O1)CCCC3 587516926 XIFYANUFYIQZDV-MHZLTWQESA-N 444.531 4.792 0 1 IJAF C[C@@]1(c2ccc(NC(=O)C(F)(F)F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587548959 PCNXDFCBCIRZOQ-AVRDEDQJSA-N 443.377 4.770 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccncc1)c1cc(F)ccc1F 587555952 HYBGWNCBNBYZEU-RDGATRHJSA-N 431.394 4.971 0 1 IJAF O=C(O)CC[C@]1(c2ccc(Cl)s2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587611981 IBFBDKQMYBHHAZ-GHTZIAJQSA-N 430.865 4.829 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn3ccc(Br)cc3n2)N1 587677465 AMLXBEBLEVFGLW-VVVCHXIZSA-N 439.126 4.622 0 1 IJAF COc1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1CN1CCCC1 587767506 REBDUYSKYVFLJI-WNSKOXEYSA-N 447.392 4.990 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(Oc3ncccn3)c2)N1 587772194 DVZGUEVTXFMVEK-YEJXKQKISA-N 428.305 4.968 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2cccnc2C(=O)O)N1 587772384 NQRHSLYQFMTREC-WHEQGISXSA-N 441.300 4.508 0 1 IJAF Cc1cc([C@@]2(CCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)s1 587843236 HJVRAARIFWRFSS-GIGQVBGESA-N 426.351 4.909 0 1 IJAF COc1ccc(C2=Cc3ccc(F)cc3[C@H](CC(=O)[C@H](C)O)N2c2ccc(O)cc2)cc1 653801331 RMLMMYPGINWMAD-LMKMVOKYSA-N 433.479 4.939 0 1 IJAF CCCCc1ccc([C@]2(CCCCC(=O)O)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962898711 FFGJVVJQQUOZES-OFVILXPXSA-N 427.516 4.656 0 1 IJAF COc1ccc2c(c1OC)[C@H](c1c(F)cccc1Cl)N(C(=O)c1ccccc1N)CC2 963160073 VJMKEWUKPISOBQ-JOCHJYFZSA-N 440.902 4.866 0 1 IJAF CCCc1ccc(OCC(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)C(C)C)cc1 1857556001 GHYWBKPKEVTUJI-UHFFFAOYSA-N 436.474 4.912 0 1 IJAF CC1=C[C@H](CNC(=O)CCCC(=O)O)[C@H](C(C)C)C[C@@H]1Cc1nc2ccc(C)cc2[nH]1 2356286743 ONASJRWLKJIACJ-AQNXPRMDSA-N 425.573 4.640 0 1 IJAF CC(C)[C@@H](C)CC[C@@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356452362 NAPNLPVMHUZNFG-XIXKAZHJSA-N 448.688 4.691 0 1 IJAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCc2ccccc2N)c1 772760 HHFUWLWDMRKMIL-UPVQGACJSA-N 449.938 4.729 0 1 IJAF COCCCN(C(C)=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCCCC3)cc21 2489251 CLQSPBPEVCOSTM-QHCPKHFHSA-N 442.600 4.724 0 1 IJAF O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1)NCCC1=CCCCC1 2908913 OGCJQXPVLXSPOF-UHFFFAOYSA-N 443.569 4.685 0 1 IJAF COc1ccc(CCNCC[C@@H]2CN(Cc3ccccc3)c3ccccc3O2)cc1OC 13780748 NUHIHKCIWRVFEA-HSZRJFAPSA-N 432.564 4.694 0 1 IJAF CC(C)(C)OC(=O)NCc1noc(-c2nn(Cc3cccc(Cl)c3)c3ccccc23)n1 40875431 VSHSHQBOKMRLDF-UHFFFAOYSA-N 439.903 4.813 0 1 IJAF COc1ccc2c(c1)[C@@]1(OCCC=C[C@@H]1C)C(=O)N2Cc1ccc(Br)cc1 66139224 LBJIXLIUXWZHEQ-OYHNWAKOSA-N 428.326 4.812 0 1 IJAF c1ccc(CCc2nc3c(NCc4ccccc4)ncnc3n2CCN2CCCCC2)cc1 82178573 WJQWNAJLYSYBDW-UHFFFAOYSA-N 440.595 4.710 0 1 IJAF CCC(CC)c1nc2c(NCc3ccccc3C)ncnc2n1CCCN1CCCC1=O 82180511 OABNWFYQDMEARV-UHFFFAOYSA-N 434.588 4.663 0 1 IJAF C=CC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)c1 87723491 LUFRTLQRKNBFAZ-UHFFFAOYSA-N 436.475 4.659 0 1 IJAF COc1ccc2c(c1)[C@@]1(COC(N)=N1)c1cc(-c3cccc(OC(F)(F)F)c3)ccc1O2 95577481 LHGYIKYEZVLFIW-JOCHJYFZSA-N 442.393 4.955 0 1 IJAF O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@H]2CC[C@@H](c3ccccc3)[C@H]1c1cn[nH]c1C2 102067932 COGPSDSDJBWMRQ-MDKPJZGXSA-N 447.482 4.663 0 1 IJAF O=C1[C@H]([C@@H](O)c2ccc3c(c2)OC[C@H](c2ccccc2)O3)CCCN1Cc1ccccc1 103271811 HASCJCBYUFDHNV-DFCKQENNSA-N 429.516 4.671 0 1 IJAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(O[C@H](C)CN4CCCC4)cc3)oc2c1 139424199 WPVDHZRAWPFQTO-QZTJIDSGSA-N 446.551 4.608 0 1 IJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@H](C)c1ccccc1)CC2 143941091 MMIOLMMZTBBHDH-QGZVFWFLSA-N 447.506 4.817 0 1 IJAF CCC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)C(C)=C2C[C@H]2C(C)=CC[C@H](OC(C)=O)[C@]12C 197428610 NAKVJBOANQPPSJ-ORAUZYMTSA-N 430.541 4.585 0 1 IJAF COc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(OCC(C)(C)C)ccc2O3)c1 223888152 ZTVRKPQAQQUAMM-SANMLTNESA-N 445.519 4.876 0 1 IJAF CCOc1cc2oc(=O)c(-c3nc4c(Cl)ncc(C)c4[nH]3)cc2cc1Br 586998246 HVXBCBBVUWRBFK-UHFFFAOYSA-N 434.677 4.854 0 1 IJAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2c(OC(F)(F)F)cccc2[nH]1 587000540 QIRRYOHCJYWUOT-UHFFFAOYSA-N 441.159 4.703 0 1 IJAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4cccc(C(=O)OC)c4[nH]3)nc2n1 587115046 LEXUKRPOAFJYHT-UHFFFAOYSA-N 449.458 4.815 0 1 IJAF COc1ccc(-c2ccc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)c(F)c2)c(F)c1 587149779 BDDPHWDBGQVSIM-UHFFFAOYSA-N 434.490 4.936 0 1 IJAF COc1cc2c3c(c1)O[C@@](COc1cccc4c(O)nccc14)(c1ccccc1)[C@@H](C2)C3=O 587435859 LILOZSOMTONOPG-IDISGSTGSA-N 439.467 4.671 0 1 IJAF COc1ccc(-c2nc3cc(C)ccn3c2[C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587436659 SVQHZTCATFAAMG-NIYFSFCBSA-N 426.472 4.816 0 1 IJAF CN(C)/C=C1/C[C@H](NC(=O)OC(C)(C)C)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587514956 YSGJOEHWZFMAKI-YFECZGPJSA-N 440.584 4.792 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCOc1cc(Br)ccc12 587545456 MMMAQMAEJVSOCB-SIKLNZKXSA-N 439.261 4.794 0 1 IJAF CCOC(=O)C[C@@]1(c2cccc(Cl)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587550798 YRTUUUFUEJGINK-URXFXBBRSA-N 438.863 4.856 0 1 IJAF Cc1ccc(C(=O)c2cc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)n(C)c2)cc1 587574747 BUYZZGWDFBNGOG-KCWPFWIISA-N 439.467 4.973 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(Cc3ccc(Cl)cc3)nn2)N1 587699110 PMBWNGARNLLSQP-NSPYISDASA-N 435.728 4.505 0 1 IJAF COc1cccc(C(=O)C[C@]2(C(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587719806 LTOADFJYXNBMAL-GIPWTMENSA-N 442.275 4.864 0 1 IJAF CCOc1ccc(C(=O)[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OCC 587801814 NULHKUDGCCDFHA-MPBGBICISA-N 436.321 4.844 0 1 IJAF COc1ccc([C@@]2(C3CCOCC3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587834213 KCHSYDHSAZWOLD-PEBXRYMYSA-N 434.349 4.801 0 1 IJAF Cc1cc(NCCCCNc2ccnc3cc(Cl)ccc23)nc(NCCCCCO)n1 653912226 URRWVWATXJDABH-UHFFFAOYSA-N 442.995 4.865 0 1 IJAF COc1cccc([C@@]2(c3ccc(C)c(C)c3)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)n1 962633386 SZEWXTVMUARNEA-XHCCPWGMSA-N 432.564 4.893 0 1 IJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1cc(-c2cccnc2)cs1 963131633 AJXQRRZWJBUEDK-DOTOQJQBSA-N 443.550 4.602 0 1 IJAF CO[C@@H]1C[C@@H]2C[C@]3(C[C@@H]2C1)c1c(C)cccc1C[C@H](CC(=O)O)N3C(=O)OC(C)(C)C 963853768 IDLQORVDOBYPBN-DFMTZNLUSA-N 429.557 4.662 0 1 IJAF O=C(Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1)c1cccc(F)c1 1772624583 HLAHKGYXIJKVHP-UHFFFAOYSA-N 437.559 4.739 0 1 IJAF CCC[C@@H](C(=O)Nc1ccc(Cl)cc1)n1nc(C)cc(Cc2ccccc2OC)c1=O 1857600044 ZNWCNDONFNUNHY-NRFANRHFSA-N 439.943 4.784 0 1 IJAF CCCSc1nc(N2CCSCC2)c2[nH]c(=Nc3ccccc3Cl)sc2n1 1857654406 YGPDZEQWDWIIRR-UHFFFAOYSA-N 438.047 4.961 0 1 IJAF COc1cc(-c2cnc3c(NC=O)cc(-c4ccccc4Cl)cn23)cc(OC)c1OC 61927132 BNQLYJOEVHRPEZ-UHFFFAOYSA-N 437.883 4.916 0 3 IJAF CCCCNC(=O)c1ccc2c(c1)[C@H](NCCc1ccc(OC)c(OC)c1)CC(C)(C)O2 2488564 QFSBLTFHPHTTRM-OAQYLSRUSA-N 440.584 4.668 0 1 IJAF O=C1NC(c2ccccc2)(c2ccccc2)CN1C1CCN(Cc2cccc(F)c2)CC1 34802204 RVGJKIIDOBCNAB-UHFFFAOYSA-N 429.539 4.759 0 1 IJAF CC(C)Cc1nc2c(NCc3ccc(Cl)cc3)ncnc2n1CC[C@H]1CCCN1C 82185107 LTOWPFDACCIQRT-LJQANCHMSA-N 426.996 4.775 0 1 IJAF CCCCN(C(=O)c1cccc(OC)c1)c1nnc(-c2ccc(CCC(=O)O)cc2)s1 95563265 BKLMKFYHNSMDHE-UHFFFAOYSA-N 439.537 4.678 0 1 IJAF CC(=O)C[C@@H](C)c1ccc(OC2CN(c3ncc4nc(-c5ccccc5)oc4n3)C2)cc1 96172942 IJQSXHWPFGOQCX-MRXNPFEDSA-N 428.492 4.635 0 1 IJAF Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CCN1CCCC[C@@H]21 113109353 KLZIBLDEBZZYJT-VWLOTQADSA-N 439.559 4.991 0 1 IJAF COc1cc(Nc2nc3n(n2)CCCC[C@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1 142441038 JBZSMPGPVMBGPN-FQEVSTJZSA-N 432.503 4.979 0 1 IJAF Cc1ccc(-c2cc(C(=O)N[C@@H](C)c3cnccn3)cc(N(C)C(=O)C(C)(C)C)c2)cc1 142626179 PZOBNJAMURPHED-SFHVURJKSA-N 430.552 4.952 0 1 IJAF CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)[C@@H](c2cc3ccccc3n2C)NC(=O)N1 145375586 RHHZFQYMTNDKMQ-JOCHJYFZSA-N 425.517 4.959 0 1 IJAF COc1ccc(OC(F)(F)F)cc1CN1C(=O)[C@@H](C)C[C@H]1c1c(OC)cccc1OC 167854250 DQPCWUWHHKIBQE-BBRMVZONSA-N 439.430 4.721 0 1 IJAF COc1ccc(-c2cc(-n3cc(C)c4c3CC(C)(C)CC4=O)cc3c2C(=O)NCC3)cc1 169308171 MNPDTLDITGFXDG-UHFFFAOYSA-N 428.532 4.902 0 1 IJAF COc1ccc(NC2CCN(c3cc(O)n(-c4ccc(F)c(Cl)c4)c3O)CC2)cc1 169691761 XZFNVLAHZRAVNF-UHFFFAOYSA-N 431.895 4.771 0 1 IJAF COc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)c(O)c1 169695509 QNHDLMLTZDUTKP-FGZHOGPDSA-N 449.528 4.628 0 1 IJAF C[C@@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@@H]4[C@H](O)C[C@]3(C)[C@@H]1[C@H]2C 255220354 IVURHZJIYJKPLX-LIRJOGQVSA-N 432.645 4.765 0 1 IJAF Oc1nc2cc3nc(-c4cc(Br)cnc4NCc4ccccc4)[nH]c3cc2[nH]1 587000022 JUGFPWCJKLVASB-UHFFFAOYSA-N 435.285 4.581 0 1 IJAF O=C(Nc1nc(Cc2nc3cc(F)cc(Br)c3[nH]2)cs1)c1cccs1 587020159 ZGAOWTZPSGHSJB-UHFFFAOYSA-N 437.319 4.826 0 1 IJAF COC(=O)c1cc2nc([C@]3(N)C[C@H]3c3ccccc3F)[nH]c2c(F)c1Nc1ccccc1 587157009 QRSNHSVSUIMUCD-FYSMJZIKSA-N 434.446 4.713 0 1 IJAF CCCCNS(=O)(=O)c1ccc2nc(-c3cc(-c4ccc(F)cc4)n(C)c3C)[nH]c2c1 587166157 NTOGDQUVXFVTMX-UHFFFAOYSA-N 440.544 4.761 0 1 IJAF CCOC(=O)[C@H](c1ccccc1)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587347625 LUZAAQIIOJINJT-JCYRPKCISA-N 434.463 4.996 0 1 IJAF O=C1c2ccc(O)cc2O[C@@](CCCCC2OCCO2)(C2CC2)[C@H]1c1ccc(F)cc1 587358096 PILLIACOSHAIOV-ZCYQVOJMSA-N 426.484 4.972 0 1 IJAF CN(C)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Br 587543027 ZZYSZGQKHPXGTF-KNQAVFIVSA-N 440.293 4.924 0 1 IJAF Nc1ncccc1[C@@]1(c2cc(F)cc(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572309 RTJJCGDSJLMCSQ-PXDATVDWSA-N 446.409 4.553 0 1 IJAF CSc1nc(Cl)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(Cl)n1 587613824 PGZHDKSILGFKIS-WBMJQRKESA-N 435.288 4.914 0 1 IJAF CCCCCN1C(=O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587764713 AWLHVMGBFTWVBZ-FPTDNZKUSA-N 431.349 4.903 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H]3CC[C@H](C2)N3C(=O)OC(C)(C)C)N1 587776601 XLBVCWGDHNQERZ-FVFKCLOFSA-N 439.369 4.880 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2c[nH]c(C(=O)O)c2)(C2CCCCC2)N1 587791302 LJNHLHNKNVJNNP-QKVFXAPYSA-N 435.337 4.973 0 1 IJAF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OC(=O)C1CC1 587811402 ZXLJFHJKICAOHL-YBTHPKLGSA-N 434.305 4.536 0 1 IJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@]1(CCC[C@@H]1C1CC1)N2C(=O)OC(C)(C)C 962708004 MGDGBLOPUFJCJF-XYHYBEPMSA-N 429.532 4.882 0 1 IJAF Cc1ccc([C@@]2(c3cccc(I)c3)NCCc3ccc(O)cc32)cc1 963339767 BRQRAIGGKIIEPN-QFIPXVFZSA-N 441.312 4.743 0 1 IJAF C=CC(=O)N1CCC[C@H](n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)C1 1857600828 AZGPGOIEBOBKNI-INIZCTEOSA-N 447.564 4.562 0 1 IJAF CC(C)CC(=O)C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)C[C@H](O)[C@H](O)C[C@H]1[C@H](O)C3 2356647839 IMRQWDHPDPQFBA-WDFZYNBYSA-N 432.645 4.653 0 1 IJAF COc1ccccc1CNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(Cl)cc1F 4053997 GVJKMXYOPVVSCV-GMAHTHKFSA-N 438.886 4.896 0 1 IJAF CCOCCn1cc(C2CCN(Cc3cccc(OCC(=O)O)c3)CC2)c2ccccc21 13586276 JZRHKTJJMJCAGM-UHFFFAOYSA-N 436.552 4.521 0 1 IJAF CN(C)CC[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1 13684885 ALQAMNULXPBAQR-HSZRJFAPSA-N 428.985 4.978 0 1 IJAF CN1CN(c2ccccc2)C2(CCN([C@H]3CCc4c(Cl)ccc(Cl)c4C3)CC2)C1=O 13806856 KQCKYRUSOWOAAT-SFHVURJKSA-N 444.406 4.621 0 1 IJAF COc1ccc([C@@H]2C=CCN(Cc3ccco3)[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1 17722018 LMICLSQSEADSPI-DFBJGRDBSA-N 434.511 4.958 0 1 IJAF COc1cc(C(=O)O)ccc1Cn1ccc2ccc(NC(=O)[C@@H](OC)c3ccccc3)cc21 29473577 NVEMTMKYADBPES-DEOSSOPVSA-N 444.487 4.723 0 1 IJAF C[C@H]1CN(C)[C@@H]2C[C@@H](NC(=O)C3(c4ccccc4)CCCC3)C[C@@]1(c1cccc(O)c1)C2 35033884 HFKAYLWXRMMLEJ-SLGSNKHJSA-N 432.608 4.761 0 1 IJAF CCCC[C@H](CC)C(=O)OC[C@]1(CO)C/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)O1 40866768 XFEWFVQQGALADA-OSZUCUMASA-N 428.447 4.526 0 1 IJAF Cc1cccc2c1C1(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC1)C[C@H]2CC(=O)O 45387668 LYHDMCHAMJFTNL-SAHIFPJFSA-N 436.596 4.825 0 1 IJAF Cc1cc(N2C(=O)CS[C@H]2c2c(Cl)cncc2Cl)nc(C)c1Br 73165744 ZEFNQGHXGAQIMM-HNNXBMFYSA-N 433.158 4.941 0 1 IJAF Cc1ccc(-c2nc3c(NCCc4cccc(F)c4)ncnc3n2CC[C@@H]2CCCN2C)o1 82179612 KTEIJMVSTCUHDD-FQEVSTJZSA-N 448.546 4.673 0 1 IJAF CCCCCNc1ncnc2c1nc(-c1ccc(C(=O)OC)cc1)n2CCc1ccccn1 82186337 DZPPFLCEKLDDGT-UHFFFAOYSA-N 444.539 4.520 0 1 IJAF CCCC[C@H](Nc1nc(-c2ccc(F)cc2F)cs1)C(=O)NCCCOC(C)C 82195628 AMCBQNDPRZOCHX-SFHVURJKSA-N 425.545 4.990 0 1 IJAF COc1cc(CN(C)C(=O)c2cc3c(Cc4ccccc4)n[nH]c3cc2O)ccc1Cl 84707049 JDMGGQKKVLOEAB-UHFFFAOYSA-N 435.911 4.794 0 1 IJAF CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)C(=O)O/C2=C\c2ccc(F)cc2)cc1 96923097 NQFOQFDNYQXORA-STZFKDTASA-N 438.451 4.877 0 1 IJAF CN(C)Cc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@H](Cc3cccc(C(N)=O)c3)C[C@@H]12 103252480 NNUQVNVDIHAJAG-XXOXGGEOSA-N 446.635 4.533 0 1 IJAF COc1ncc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)cc1-c1ccc(F)c(F)c1 261105590 HJFSRNIMJXDKFE-IBGZPJMESA-N 446.837 4.635 0 1 IJAF C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4c(Cl)c(Br)cnc4[nH]3)cc2N1 587127280 VIXZDVXDXCZCAZ-SVGQVSJJSA-N 435.635 4.545 0 1 IJAF CN(CCc1nc2cccc(C(=O)O)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587194380 QODCEKRKZGGYLE-UHFFFAOYSA-N 441.487 4.685 0 1 IJAF O=C(Nc1ccccc1)c1ccc(-c2nc3c(C(=O)O)cc(Br)cc3[nH]2)cc1 587244302 NGOVCMXSGNZGML-UHFFFAOYSA-N 436.265 4.943 0 1 IJAF C[C@@]1(c2cccnc2Br)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587321704 DVDDZASTQUXEGN-RXVVDRJESA-N 428.257 4.963 0 1 IJAF CCOC(=O)c1c([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c(C)n(Cc2cccs2)c1C 587414825 WEHHFOHQZIZHSX-HXUWFJFHSA-N 438.549 4.989 0 1 IJAF COc1cc2c3c(c1)O[C@@](c1cc(Cl)ccc1N)(c1c(F)cccc1F)[C@@H](C2)C3=O 587424837 VZQRUGPIKYPLRR-NPMXOYFQSA-N 427.834 4.900 0 1 IJAF O=N[C@H](C(=O)Nc1cccnc1)[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587508751 BJZPIWWMUUEWOZ-AOYPEHQESA-N 441.487 4.595 0 1 IJAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587512901 GLINTHOENGHVAP-CUBQBAPOSA-N 447.575 4.745 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc2cc(Br)cnc2o1 587544834 KVKHISMOWRJLGW-PXNSSMCTSA-N 438.233 4.999 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]c3cc(Br)cnc23)N1 587677490 AAPTYLXTOKAAIU-PWJLMRLQSA-N 439.126 4.851 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(Br)ccc2N)N1 587677704 IQXKHBLNFSQAIW-XLFHBGCDSA-N 428.143 4.731 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(F)(F)F)(c2ccc(O)cc2)N1 587700296 AHBAPFNAFDGDEG-MGNBDDOMSA-N 446.238 4.593 0 1 IJAF COc1ccc(C[C@H](OC(C)=O)c2ccc3c(c2OC)C=CC(C)(C)O3)c(F)c1OC 653771312 CUXHOLBAMBURCM-FQEVSTJZSA-N 430.472 4.883 0 1 IJAF O=C(Oc1cccnc1)N1CCC(c2nc(C3=NO[C@@H](c4ccccc4)C3)cs2)CC1 653852896 DJQHNXUZIKWOKV-OAQYLSRUSA-N 434.521 4.782 0 1 IJAF CC(C)c1nn(C)c2c1[C@](c1cccc(F)c1)(c1cccc(CN3CCCC3)c1)NCC2 962923202 YPDREOUPTHRTFM-HHHXNRCGSA-N 432.587 4.716 0 1 IJAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2csc(Br)c2)N1 963183098 SICCMQLPKBUSSI-ZANVPECISA-N 440.668 4.871 0 1 IJAF CC1(C)CN[C@](CCCC(=O)O)(c2ccccc2C(F)(F)F)c2cc3c(cc21)OCO3 963392183 YOCPZABYGLBYNP-JOCHJYFZSA-N 435.442 4.813 0 1 IJAF CCN(CC)Cc1cc(-c2ccc3ncc(-c4ccc([S@@](C)=O)cc4)n3n2)ccc1F 1857577930 CVPZLHSGARCYMG-WJOKGBTCSA-N 436.556 4.782 0 1 IJAF COc1ccc(OCc2nc3c(s2)C[C@]2(C)CC[C@@H]4[C@H](C)C(=O)O[C@@H]4[C@@H]2[C@@H]3C)cc1 2356316917 BXWTZQHWNNFYKE-ZPEVNKHUSA-N 427.566 4.984 0 1 IJAF C[C@@H]1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)C[C@H](O)C[C@](C)(O)CO 2356549926 MFJFGVYYYBRESE-PUXPTTKUSA-N 434.661 4.757 0 1 IJAF CO[C@@]12C[C@@H](C)CN[C@@H]1[C@H](C)[C@@H]1[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](N)CC[C@]5(C)[C@H]4CC[C@@]31C)O2 2356661496 CZUMLLIFTGQZSZ-OLRTZFPDSA-N 444.704 4.958 0 1 IJAF O=C(NC[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)C1)Nc1ccccc1Br 28094020 GCYTYHIBLLKXLZ-LBPRGKRZSA-N 443.267 4.511 0 1 IJAF COc1cccc(CN2CCO[C@]3(C2)CC(C)(C)Oc2ccc(Br)cc23)c1 40380494 LZOKTHFWRLBESP-QFIPXVFZSA-N 432.358 4.747 0 1 IJAF O[C@H]1CCc2c(Nc3ccc4c(c3)OCCN4CCc3c[nH]c4ccccc34)ccnc21 43203744 OICNNGQJJXUBER-DEOSSOPVSA-N 426.520 4.728 0 1 IJAF COC(=O)c1sc2nc(CN(C)CC(C)C)ccc2c1NC(=O)c1ccc(C)s1 45392716 BVZZDIDVBBHRIW-UHFFFAOYSA-N 431.583 4.793 0 1 IJAF CC[C@H](NC(=O)c1c([S@](C)=O)c(-c2cccnc2)nc2ccccc12)c1ccccc1 66098750 MKFSSKJKRULPEC-PKHCJMHPSA-N 429.545 4.915 0 1 IJAF Cc1ccc(S(=O)(=O)c2cnc3cc(Cl)ccc3c2N2CCOCC2)cc1Cl 144304905 ITUXRBROFGIXCY-UHFFFAOYSA-N 437.348 4.519 0 1 IJAF Cc1cccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@H](CCN)CNC3=O)c1 207253936 QRVJKXOAMVIRHV-QGZVFWFLSA-N 429.442 4.662 0 1 IJAF Cc1c(Br)c(C)c2c(c1Br)O[C@@H](C(F)(F)F)C(C(=O)O)=C2 217527672 MHGZSKAUAPUHJN-LLVKDONJSA-N 430.014 4.620 0 1 IJAF CC(C)(C)OC(=O)N1C[C@H]2Cc3nc4ccc(O)c5c4c(c3[C@@H]2C1)-c1ccccc1C5=O 586988487 SLWSFZLWJSBRPD-CZUORRHYSA-N 428.488 4.658 0 1 IJAF Cc1ccc(-c2csc3ncnc(SCc4nc5cccc(C(N)=O)c5[nH]4)c23)cc1 587037251 CDDXYGRJDULVQZ-UHFFFAOYSA-N 431.546 4.934 0 1 IJAF FC(F)(F)c1nc2ccncc2cc1-c1nc2cccc(I)c2[nH]1 587116033 KUORNFLMBZXJEQ-UHFFFAOYSA-N 440.166 4.797 0 1 IJAF O=C(O)c1ccc(-c2cc(-c3nc4ccc(CN5CCOCC5)cc4[nH]3)ccc2F)cc1F 587138376 GRXKXOSLAHHJTE-UHFFFAOYSA-N 449.457 4.706 0 1 IJAF O=S(=O)(Nc1ccccc1-c1nc2ccc3ncccc3c2[nH]1)c1cc(F)ccc1F 587140224 JONIGNJFYKEDHS-UHFFFAOYSA-N 436.443 4.857 0 1 IJAF CC[C@H](C)n1ncc(I)c1-c1nc2c(Cl)nc(Cl)cc2[nH]1 587180586 HITDRDSCPBNCKH-LURJTMIESA-N 436.084 4.704 0 1 IJAF CC(C)(C)C(=O)Nc1cccc(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)c1 587242242 PPQRWCLFSQUFGB-UHFFFAOYSA-N 425.432 4.508 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(CCOc3cc(O)c(Cl)cc32)[C@H]1c1ccc(F)cc1 587327914 IEDWGRZOKOTHNJ-GMAHTHKFSA-N 426.827 4.927 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(NC(C)=O)c(Br)c1)CC2=O 587457434 ZLYGKJAJEPISMO-OAQYLSRUSA-N 432.314 4.946 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2c(O)cccc2C(=O)c2cc(C)cc(O)c21 587485507 WCNLNADEFHKIFA-AREMUKBSSA-N 430.456 4.518 0 1 IJAF CN(C)/C=C1/N(C(=O)OC(C)(C)C)CCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587513260 IZZWHOYZKMKPPL-KZTQLJDNSA-N 426.557 4.703 0 1 IJAF CCOc1ccc(-c2nn(-c3cnc4ccccc4n3)c(=O)c3ccccc23)cc1OCC 587669839 QGLUGNSNJHHUDK-UHFFFAOYSA-N 438.487 4.793 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn3ccc(Br)cc3n2)N1 587685073 SALNIDPTFXYTGF-VVVCHXIZSA-N 439.126 4.622 0 1 IJAF COc1ccccc1C(=O)C[C@]1(C(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587723481 XGWBPOMPQATOBS-YBTHPKLGSA-N 442.275 4.864 0 1 IJAF COc1ccc(-c2ncc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cn2)cc1 587772724 GJHHOKCGHYABNU-YUNKPMOVSA-N 428.305 4.677 0 1 IJAF Cc1cc(=O)oc2cc(OC[C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)ccc12 587840434 JBDCASWJBJBHHR-MCMMXHMISA-N 446.316 4.831 0 1 IJAF O=C(CCNC1CCN(c2cccc(-c3cc4cc(F)ccc4[nH]3)c2)CC1)N1CCCCC1 618011811 UHOWRCUYVJGRKQ-UHFFFAOYSA-N 448.586 4.935 0 1 IJAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@](C)(c1cccs1)N2C(=O)OC(C)(C)C 962717884 SPNGHGGCEHKFQF-DHIUTWEWSA-N 431.529 4.802 0 1 IJAF COC(=O)COc1ccc2c(c1)OC1(CCCCC1)C[C@@]21NCCc2c1sc(C)c2C 963016383 YNQDIXNUFMJERU-RUZDIDTESA-N 441.593 4.791 0 1 IJAF COc1cccc([C@]2(c3ccc(Cl)cc3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963228917 OVPCKFJMOJYAPF-AHWVRZQESA-N 444.918 4.788 0 1 IJAF O=C(Cn1nnc(-c2ccncc2)c1-c1ccccc1)Nc1ccc(-c2ccsc2)cn1 1772579707 CFWNJEFUPBZUDD-UHFFFAOYSA-N 438.516 4.769 0 1 IJAF CCn1c(-c2ccc(-c3ccccc3)cc2)cs/c1=N/c1ccc(S(N)(=O)=O)cc1 1911582583 IOSNNZPXZMYXRO-WJTDDFOZSA-N 435.574 4.783 0 1 IJAF C[C@H](CO)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356452424 PFYSRSDOSXYIFG-SGPDUFBGSA-N 436.677 4.527 0 1 IJAF CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@@]21C 2356561059 OGARQWOPYHKQCQ-ODMLNJMZSA-N 436.677 4.527 0 1 IJAF COc1ccc(-c2nnc(C[C@@H]3C[C@H](C(C)C)[C@@H](CNC4=CC=C[CH]N4)C=C3C)o2)cc1 2356845715 FLIDZOUSEDRTNP-QZNHQXDQSA-N 433.576 4.894 0 1 IJAF C[C@H](CCC(=O)N(C)CC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356850304 PPDYNVKBDBQLEM-GRMYTFRESA-N 447.660 4.966 0 1 IJAF CCc1ccc([C@@H]2CN3C(=O)CN([C@H](C)CC)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2138559 CYCISJJEWYAGFQ-ANZURSDLSA-N 429.564 4.560 0 1 IJAF biogenic CNCCc1ccc(O)c([C@@H]2C=C(C)C[C@H]3c4cc(CCNC)ccc4OC(C)(C)[C@@H]23)c1 13310364 JVNCWBAYGWGJRV-DPZBCOQUSA-N 434.624 4.921 0 1 IJAF biogenic O=C(Nc1ccc(C(F)(F)F)cc1)N1C[C@H]2C[C@@H]1CN2c1ncccc1C(F)(F)F 13612004 GGCUQWMATLQJPZ-ZIAGYGMSSA-N 430.352 4.614 0 1 IJAF COc1ccc(SC[C@@H](Cc2ccccc2)N2CCN(CC(C)C)CCC2=O)cc1 13829718 BISQWFWJJYVZPX-JOCHJYFZSA-N 426.626 4.589 0 1 IJAF CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncccc1OC(C)=O 13832861 QCNCNMYLTRTMBM-UHFFFAOYSA-N 442.523 4.661 0 1 IJAF CCCc1c(OCc2cccc(NS(=O)(=O)c3ccccc3)c2)ccc(C(C)=O)c1O 27898955 NVMSCHGAJOBELO-UHFFFAOYSA-N 439.533 4.927 0 1 IJAF O=C(Nc1cccc(C(F)(F)F)c1)Nc1cn(CCNc2ncnc3ccsc23)cn1 40393450 VQYZPDHBXIROJD-UHFFFAOYSA-N 447.446 4.663 0 1 IJAF CN(c1ccc(NC(=O)c2cccc(F)c2)cc1)[C@@H]1CCCN(Cc2cccc(O)c2)C1 45230410 MOEBNDSQKNCZTE-XMMPIXPASA-N 433.527 4.884 0 1 IJAF O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1ccccc1OC(F)(F)F 45357001 XDXDUJSPCAOGCV-UHFFFAOYSA-N 429.354 4.799 0 1 IJAF CCCS(=O)(=O)N(C)CCCc1ccc2c(c1)[C@@H](Cc1ccc(Cl)cc1)[C@H](N)CC2 88260980 YRTNBAZNRCOKHW-DNQXCXABSA-N 449.060 4.544 0 1 IJAF c1ccc(CN2CCN(c3cc(-c4ccco4)nc4cc(-c5ccccc5)nn34)CC2)cc1 95566675 IBMWXCHFMVIFMB-UHFFFAOYSA-N 435.531 4.979 0 1 IJAF CN1c2ccc(-c3cccc(F)c3)cc2[C@@H]2[C@@H](CCN2C(=O)c2ccccc2F)[C@@H]1CO 95878659 GKEXEEJLCYEBRL-OPXMRZJTSA-N 434.486 4.646 0 1 IJAF NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)OCC2CCC2)c1 96286485 QIORUDGSQLOVKJ-UHFFFAOYSA-N 433.483 4.556 0 1 IJAF COc1cc([C@H]2C3=C(O)CCCC3=Nc3nn(-c4ccccc4)c(O)c32)cc(OC)c1OC 101894805 JQGQKYLYODTIHW-FQEVSTJZSA-N 447.491 4.818 0 1 IJAF Cc1cc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc2c3c(n(C)c12)C[C@@H]1CC[C@@H]3N1 116588547 LDIPOPQRBYIHGD-KSSFIOAISA-N 434.483 4.688 0 1 IJAF COc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695241 JPZAUDGHXGMCOI-FGZHOGPDSA-N 433.529 4.922 0 1 IJAF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@@]21C 238730884 OGARQWOPYHKQCQ-DTKASJAOSA-N 436.677 4.527 0 1 IJAF Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@H]12 299876311 FLCVPFHJPVPDPQ-GJZVKBHESA-N 448.607 4.970 0 1 IJAF O=C1c2ccccc2-c2cc(CC(O)(C(F)(F)F)C(F)(F)F)nc3ccc(O)c1c23 586987306 VMWVCWNGJXGANY-UHFFFAOYSA-N 427.300 4.550 0 1 IJAF C=CN1CCCC[C@H]([C@@]2(C3CC3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O 587336918 ANIWDOFDOQKZQS-RZPFDVGOSA-N 435.495 4.811 0 1 IJAF CC1=C[C@@]2(CC(=O)N1Cc1ccco1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587337577 BJZYUGIFDWUXEA-ZCYQVOJMSA-N 433.435 4.558 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](Cc1ccc(N3CCOCC3)cc1)(c1ccccc1)O2 587401049 SDUXLMGYRHQFIY-HHHXNRCGSA-N 428.532 4.517 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1cc(Br)ccc1OC(F)(F)F)[C@@H](C2)C3=O 587420072 DPXUKDHZLODUEV-SJCJKPOMSA-N 429.188 4.845 0 1 IJAF COc1cc2c3c(c1)O[C@]1(CCN(C(=O)OC(C)(C)C)[C@H](c4ccccc4)C1)[C@@H](C2)C3=O 587439478 UUYKAVZCLYCUKV-DYLHXGEVSA-N 435.520 4.954 0 1 IJAF COC(=O)[C@]1(/C=C/c2cccc(Cl)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587699574 LBDPQPIBCYZUIA-WGOCBILJSA-N 438.724 4.858 0 1 IJAF Cc1c(C(=O)O)oc2c1[C@@]1(CC(C)(C)C2)N[C@H](C)Cc2cc(Br)c(F)cc21 587828197 MQYOCLONIIDEDM-UZJPJQLHSA-N 436.321 4.938 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 587870235 CDLLDAPVZJQKPE-LJQANCHMSA-N 425.479 4.779 0 1 IJAF CC(C)c1ccccc1NC(=O)C[C@]1(C)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962666094 MHYGUVBZIAHYDS-SXOMAYOGSA-N 445.563 4.701 0 1 IJAF CCOC(=O)[C@]1(c2ccc(Br)cc2F)N[C@H](CC)Cc2c1[nH]c1ccccc21 962958530 QCJNGSNSRRDAPV-JLCFBVMHSA-N 445.332 4.801 0 1 IJAF CCOc1ccc2[nH]cc([C@H]3N[C@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)c2c1 963194651 QDMSSLOSFAWBKL-QFBILLFUSA-N 438.833 4.927 0 1 IJAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@](c2ccccc2)(c2ccc3ccccc3n2)N1 963219203 DDERBBAGZHUGKT-LBNVMWSVSA-N 431.495 4.674 0 1 IJAF CNC(=O)c1cc(Oc2ccc(C3=NN[C@@H](c4cccc(Cl)c4Cl)C3)cc2)ccn1 1857760098 OUNWUIQAZYFXHZ-LJQANCHMSA-N 441.318 4.979 0 1 IJAF CC(=CCCC1=CC(=O)O[C@@H]1O)CCC=C(C)CCC[C@@H](C)C[C@]1(O)C=C(C)C(=O)O1 2356803270 WWTQBPIDUSLADK-BTZRARBUSA-N 432.557 4.629 0 1 IJAF CC(C)C[C@H]1COc2cc(NCc3ccc(Cl)c(Cl)c3)ccc2S(=O)(=O)N1 96021181 QAPGFPOIPABDDR-HNNXBMFYSA-N 429.369 4.691 0 3 IJAF CC(C)c1nc(C(C)(C)C)cc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O 13824751 SRKGZXIJDGWVAI-MMKWGKFASA-N 429.532 4.908 0 1 IJAF in-vitro CCC[C@@H]1O[C@@H]2C[C@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SC)O1 27550557 PZHXKGXMKZOJAJ-PSDDEMKSSA-N 436.589 4.568 0 1 IJAF COc1ccc(/C=C/C(=O)Nc2ccc(-c3nc4cc(CC(=O)O)ccc4o3)cc2)cc1 28523853 XERPITDITPPWJB-WLRTZDKTSA-N 428.444 4.782 0 1 IJAF COc1ccc(N2Cc3cccc(C(F)(F)F)c3C2=O)cc1OCCN1CCC(C)CC1 28819755 APEDIPJHWNTQGP-UHFFFAOYSA-N 448.485 4.985 0 1 IJAF CCN(c1ccc2[nH]ncc2c1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 73158075 KNDMPBIVHVHIMT-UHFFFAOYSA-N 437.365 4.816 0 1 IJAF COc1ccc(CCN(C)c2ncc(-c3ncc(C)o3)c(-c3ccccc3F)n2)cc1OC 82175911 LSEDPXCPDZNAME-UHFFFAOYSA-N 448.498 4.942 0 1 IJAF O=C(c1ccc(F)cc1Cl)N1CCn2c(nnc2-c2cccc(Cl)c2Cl)C1 95565223 BFWBGCVCSKBCNO-UHFFFAOYSA-N 425.678 4.700 0 1 IJAF Cc1ccc(Nc2ccc(Oc3nccnc3C3CCN(C(=O)N(C)C)CC3)cc2)nc1 95578573 SDFPLDJZLFRXDU-UHFFFAOYSA-N 432.528 4.577 0 1 IJAF NS(=O)(=O)c1cccc(Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3ccccc23)c1 95586251 QLLMBUSGLORSMJ-UHFFFAOYSA-N 444.438 4.707 0 1 IJAF OC[C@@H]1[C@@H](c2ccc(/C=C/c3ccccc3)cc2)[C@@H]2CN(Cc3cccnc3)CCCCN12 95877023 ORVIWTYNJHNTDZ-AKJFFMAQSA-N 439.603 4.677 0 1 IJAF CC1(C)CCN(C2[C@@H]3CC4C[C@@H]2CC(O)(C4)C3)C(=O)c2cnn(-c3ccc(Cl)cc3)c21 101668358 XTNJWMYCNKCDJC-YEIZQEJRSA-N 439.987 4.589 0 1 IJAF CC(C)CN(Cc1cc2c(cc1Cl)OCCCO2)C(=O)[C@@H](C)CNCc1ccccc1 114100547 VHDOFXFVRCBIJH-IBGZPJMESA-N 445.003 4.912 0 1 IJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN([C@@H](C)c5ccccc5)C4)cc23)ccn1 147811656 PEBKRIXQTUMAAL-WMZHIEFXSA-N 439.563 4.889 0 1 IJAF O=C(O)Cc1csc(NC(=O)c2ccc(CNc3ccccc3C(F)(F)F)s2)n1 149594796 YDDAGXPEVKOIBY-UHFFFAOYSA-N 441.456 4.715 0 1 IJAF O=C(N[C@@H]1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1)c1ccccc1 166869168 VEIFBTXYGMRABN-XMMPIXPASA-N 438.531 4.995 0 1 IJAF CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc3c(c2)CCN3)c(F)c1 224765659 NFZSPNUOQUUWTM-UHFFFAOYSA-N 425.529 4.600 0 1 IJAF CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@]1(C)C[C@@H]2[C@H](O)C[C@@H]3[C@@H]([C@H]2C1)C3(C)C 257560454 UYWXWYBEHLAUEW-HARDTNFOSA-N 444.568 4.627 0 1 IJAF endogenous,in-man NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)C[C@H]2c2cccc3ccccc23)cc1 473134481 CQSZJPKSXWNIRM-VWLOTQADSA-N 427.529 4.843 0 1 IJAF COC(=O)c1cc2[nH]c(-c3sc4cc(Br)ccc4c3N)nc2cc1OC 587031751 PHGVRJDGBVNYKJ-UHFFFAOYSA-N 432.299 4.585 0 1 IJAF O=c1c(Cl)c(Cl)cnn1C12C[C@H]3C[C@@H](CC(Cc4nc5cccc(O)c5[nH]4)(C3)C1)C2 587087763 GRQAXZYFNLUTGE-CVXASFDDSA-N 445.350 4.670 0 1 IJAF Cc1nc2[nH]c([C@@H](c3ccccc3)N(C)C(=O)OC(C)(C)C)nc2cc1Br 587190083 GOGMNYMUTQGTJB-MRXNPFEDSA-N 431.334 4.985 0 1 IJAF C[C@@]1(c2ccc(N3CCCC3=O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587343924 LEKXPBJGITZMLT-RSXGOPAZSA-N 431.463 4.932 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(Oc3ncc(Br)cn3)cc1)O2 587370296 DXUBADFGBHJAMQ-GOSISDBHSA-N 426.270 4.629 0 1 IJAF COc1cccc2c1Oc1cc(O)cc(O)c1[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587534327 YZLBBSHWOSOMAP-SANMLTNESA-N 430.456 5.000 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1cccc(N)c12 587748138 UYTRFWLIMWZDKR-DAOPMYJZSA-N 437.312 4.541 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(C(=O)OC(C)(C)C)[C@H](C)C2)N1 587763350 YBHCFFICIVZUHS-IZDJOXEWSA-N 427.358 4.737 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@H]2CCCN(C(=O)OC(C)(C)C)C2)N1 587763535 ZTZLYWNHUUNATP-VWVPQACVSA-N 441.385 4.985 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cnc(Nc3cccnc3)s2)N1 587853516 NSOVLMKYTCHHQG-WLRWDXFRSA-N 433.350 4.981 0 1 IJAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](c2ccccc2)(c2cccc(F)c2)N1 962702734 SPDAPVLXTXPLNT-UNMCSNQZSA-N 433.376 4.874 0 1 IJAF CCC[C@]1(CCC(C)=O)c2c(F)ccc3c2C[C@@](C(=O)OCC)(C3)N1C(=O)OC(C)(C)C 962713190 UGWLGUSTLGXFSS-LOSJGSFVSA-N 447.547 4.842 0 1 IJAF CC(C)c1ccc2c(c1)[C@@]1(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc31)C(=O)N2 962964012 YVNALXZYTMVBTL-HSZRJFAPSA-N 430.470 4.676 0 1 IJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]21[C@@H]2CCCO[C@H]2C1(C)C 963832577 QMQOFMYIENACBH-PFBKUSTMSA-N 429.557 4.662 0 1 IJAF Cc1ccccc1CN1CCc2c(sc(NC(=O)c3ccccc3Cl)c2C(N)=O)C1 1857542634 BCEMQAMDZQQDQX-UHFFFAOYSA-N 439.968 4.619 0 1 IJAF CCOc1cccc(-c2onc(-c3ccc(OC)cc3)c2C(=O)N[C@@H](CO)[C@H](C)CC)c1 774165 LCXMPHPCLKKATM-IERDGZPVSA-N 438.524 4.553 0 1 IJAF O=C(Nc1c(C(=O)N(Cc2ccco2)C[C@H]2CCCO2)oc2ccccc12)c1ccco1 21531623 SGDGMIKLDKGVKB-QGZVFWFLSA-N 434.448 4.693 0 1 IJAF CC[C@H](C)N(CCC(=O)N[C@H]1CCCc2ccccc21)C(=O)COc1ccc(Cl)cc1 34702367 ONHNEDLWTCREAL-MBSDFSHPSA-N 442.987 4.930 0 1 IJAF Nc1ncc2c(n1)c(-c1cc(-c3cc4ccccc4s3)c3[nH]ncc3c1)cn2CC(=O)O 45367454 GTYGWZPPLHEGPU-UHFFFAOYSA-N 440.488 4.523 0 1 IJAF Cn1nc(-c2ccc(Cl)cc2)cc1C(=O)N[C@H]1CCCc2c1cnn2-c1ccccc1F 66157104 ZRBMIWLPPDCMKU-IBGZPJMESA-N 449.917 4.873 0 1 IJAF COc1cc(N2CCOCC2)ccc1Nc1ncc2cccc(NC3CCCCC3)c2n1 103248462 AAMVRRQCSVQBEQ-UHFFFAOYSA-N 433.556 4.963 0 1 IJAF C[C@H]1CN([C@H](C)c2nc3ccccc3c(=O)n2-c2ccc(F)cc2)CC[C@H]1C(=O)C1CC1 169356948 YVWHDKFLWYUPML-CSODHUTKSA-N 433.527 4.523 0 1 IJAF Cc1cc2[nH]c([C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]43)nc2cc1F 207858073 VUZCEFIOTAPEKC-VJBWXMMDSA-N 442.450 4.724 0 1 IJAF Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1nc([C@@H]2CCCO2)[nH]c1C 219110901 ICVWZRMDPRDIDT-QHCPKHFHSA-N 426.520 4.656 0 1 IJAF COc1n[nH]c(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CC2)n1 220784974 MSZRXOVCTOFZDQ-UHFFFAOYSA-N 441.535 4.558 0 1 IJAF C1=CN2CCOCCN3C=CC(=NCCCCCN=C1c1ccccc12)c1ccccc13 377845839 RVDDIYUTQIIPOW-UHFFFAOYSA-N 426.564 4.833 0 1 IJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(C3(c4ccccc4O)CC3)[nH]c2c1 586896637 GHYNCFXCNHVHSE-UHFFFAOYSA-N 439.924 4.803 0 1 IJAF CNS(=O)(=O)c1ccc(CCc2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)cc1 586946719 DKOQWKDAFMARDR-UHFFFAOYSA-N 448.573 4.533 0 1 IJAF N[C@@]1(c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)C[C@@H]1c1ccccc1F 587154037 BTMKAJFDCAHXQT-HWPZZCPQSA-N 430.199 4.705 0 1 IJAF Cc1cc(OC(F)(F)F)ccc1C(=O)c1c(CO)oc2cc(Br)cnc12 587276359 MZBMEMUUQSJPFL-UHFFFAOYSA-N 430.176 4.521 0 1 IJAF O=C1c2ccc(O)cc2O[C@@](c2ccc(F)cc2)(c2cnccn2)[C@H]1c1ccc(F)cc1 587335716 ONBPUVPAYDSHOL-ZCYQVOJMSA-N 430.410 4.763 0 1 IJAF CCO[C@@H]1C[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)[C@@H]1Oc1ccccc1 587350306 DNTAGYRCIIOWQP-PZXVYJQKSA-N 434.463 4.885 0 1 IJAF COc1cccc(COc2ccc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2OC)c1 587442723 KVMKHQWALYJZIU-IBVKSMDESA-N 432.472 4.780 0 1 IJAF Cc1ccc([C@]2(CCn3ccnc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587575600 GBYNJWAHGIUPGN-OZXSUGGESA-N 426.472 4.845 0 1 IJAF COc1ccc(Br)cc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587678640 KYMJTYKDSNDKJS-HUTHGQBESA-N 429.127 4.983 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3ccc(N)c(Br)c32)N1 587684308 PHABVEOUCBLWRN-YYSFKGJASA-N 440.154 4.657 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(N3CCCCC3)ccc2N)N1 587765982 LPWWITOWRFCKFV-PEBXRYMYSA-N 432.381 4.958 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cc(-c2ccncc2)[nH]n1 587860418 VOEHYEVVBUQHSI-UHFFFAOYSA-N 428.279 4.729 0 1 IJAF CCOC(=O)c1cc(Br)c2[nH]c([C@H](C)Cc3ccc(OC)c(OC)c3)nc2c1 587925568 FFJFFZHJOKXXSB-GFCCVEGCSA-N 447.329 4.866 0 1 IJAF CC(C)(O)c1ccc(N2CC[C@H](Nc3nnc(Cc4ccccc4)c4ccccc34)C2)nc1 653816998 PQTGDZMJLDFKCO-NRFANRHFSA-N 439.563 4.534 0 1 IJAF CSc1ccc([C@@]2(C3CCC3)N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1 962642830 RFRDCVMZXNVYQX-PZJWPPBQSA-N 437.483 4.950 0 1 IJAF CC(C)(C)C(=O)Nc1ncc(F)cc1[C@@H]1c2cccc(F)c2CCN1[C@@H]1CCSC1 962694553 DPAPTZPYSCTMCX-QRWLVFNGSA-N 431.552 4.797 0 1 IJAF O=C(C[C@]1(C(F)(F)F)NCCc2nc3ccccn3c21)c1ccc(Cl)c(Cl)c1 962983540 LECHPIXUNPQSRL-SFHVURJKSA-N 428.241 4.817 0 1 IJAF COc1cccc2cc3c(nc12)[C@@H](c1cn(-c2ccccc2)nc1-c1cccnc1)NCC3 963060771 WVVCYVGVASZLRP-HHHXNRCGSA-N 433.515 4.726 0 1 IJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(CCC(C)(C)C)C(=O)O 963862689 DRXBXDMQMDUHCN-OSPHWJPCSA-N 433.545 4.738 0 1 IJAF CCc1nn(Cc2ccc(-c3nc4cc(Cl)ccc4n3C)cc2)c(CC)c1CC(=O)O 1772600366 APAUASRRYZJYOX-UHFFFAOYSA-N 436.943 4.890 0 1 IJAF Cc1ccc(C(=O)[C@H](Cn2ccnc2)NC(=O)c2ccc(-c3ccccc3)c(F)c2)cc1 1857568177 OPWMCDMSFNKOMS-DEOSSOPVSA-N 427.479 4.679 0 1 IJAF Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1n[nH]c(=NC(=N)N2CCCC2)o1 1857745488 IQXINVXDTIPHQG-UHFFFAOYSA-N 430.537 4.700 0 1 IJAF C[C@@H](C[C@H](O)C(=O)C(C)(C)O)[C@H]1CC[C@@H]2C(=CC=C3C[C@@H](O)CC[C@H]3C)CCC[C@]21C 2356665738 CUQOMYDXUGKSGZ-RPMVJDSJSA-N 432.645 4.964 0 1 IJAF COc1ccc2sc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(C(N)=O)cc3)c2c1 61948043 WRWTVLSIWQGLOC-UHFFFAOYSA-N 437.542 4.746 0 3 IJAF CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1C[C@@H]2CC[C@H](C1)N2C 1488273 AFQWTODAHLZPFL-MYGQRMOZSA-N 434.367 4.760 0 1 IJAF CCCCCCC1=NO[C@H](c2cccc3ccccc23)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4216247 VDPWTGVAXQEPIS-KSNOWIBYSA-N 435.568 4.591 0 1 IJAF Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc(CN(O)C(N)=O)cc1 13603967 HDDOCMYGZKDACN-UHFFFAOYSA-N 435.402 4.560 0 1 IJAF COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)C(=O)N32)c1 26772205 JAGMHCWWFUEGMY-ILBGXUMGSA-N 437.499 4.655 0 1 IJAF biogenic O=C(c1ccc(CN2CCCCC2)cc1)N(CCc1ccccc1Cl)[C@@H]1CCOC1 28823649 JFFXOTJSGWCHKR-HSZRJFAPSA-N 426.988 4.800 0 1 IJAF C[C@H](CCC(=O)NC1CC1)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 66102752 DYVCWIDNNCVUOG-RLEOXEHWSA-N 431.661 4.672 0 1 IJAF C[C@@H](CNC(C)(C)C)NC[C@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 72181099 CSMDGUGEATZDRM-NHYWBVRUSA-N 437.428 4.672 0 1 IJAF Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)[C@H]1CCCN1CC2 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IJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCC(=O)N3CCC(C)CC3)cc1)CC2=O 587478088 ZSBOSDKSHCRSJN-XMMPIXPASA-N 437.536 4.689 0 1 IJAF COC(=O)c1cc(-c2ccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2)cnc1N 587507239 BJWXRKCHMLWYDZ-QHCPKHFHSA-N 428.488 4.703 0 1 IJAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(Br)c1O 587540760 QXCJQGJVNQXUQN-IIBYNOLFSA-N 443.249 4.572 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cnc2ccc(Br)cn12 587543645 LEKWKISYYCDVSZ-RXVVDRJESA-N 437.249 4.505 0 1 IJAF Cc1cc(Cl)nc(-n2cccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 587552134 NTHPIGSNPIVHTP-UGKGYDQZSA-N 433.851 4.638 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCNc3ccc(Br)cc32)N1 587681621 KAXHIOQZJMHPOV-XTZNXHDOSA-N 440.154 4.944 0 1 IJAF Cc1cc(Br)cnc1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587685956 RRUKALBHNVQJCK-DYZYQPBXSA-N 428.143 4.852 0 1 IJAF CC(=O)n1cc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(C)cnc21 587759775 VMJYYKCPFLVMJJ-GTJPDFRWSA-N 430.321 4.704 0 1 IJAF CCOC(=O)Cn1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587760330 XSESVSWBQNHMRQ-XMHCIUCPSA-N 445.332 4.730 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)N1 587771598 UIBHBBVQQDKYAT-QAJFTPDKSA-N 427.358 4.737 0 1 IJAF COc1ccc(OC)c(-c2nc3c(Br)ccc(Br)c3[nH]2)c1OC 587796792 QGYAVQHASQKIJG-UHFFFAOYSA-N 442.107 4.781 0 1 IJAF COc1ccc(OC)c(-c2n[nH]cc2[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587798716 VMIJXSHIECMHPI-PRWKNARSSA-N 446.320 4.619 0 1 IJAF COc1cccc(C(=O)c2ccc(-c3nc4nc(Cl)nc(C(F)(F)F)c4[nH]3)cc2)c1 587931228 GHSGMQJKCSCRLT-UHFFFAOYSA-N 432.789 4.932 0 1 IJAF CN(C)[C@@H]1CCCN(C[C@H]2CCCN(c3ncnc4scc(-c5ccccc5)c34)C2)C1 653761936 ZXAWBFIUQSWZKY-TZIWHRDSSA-N 435.641 4.601 0 1 IJAF COc1cc2c(cc1OC)[C@](CCCCC(=O)O)(c1cccc(N(C)C)c1)N(C)[C@H](C)C2 962575898 WFRWXBXSZLWCQO-DWXRJYCRSA-N 440.584 4.535 0 1 IJAF COC(=O)C(=O)C[C@]1(c2cc(Cl)ccc2Cl)c2c(F)cccc2C[C@H]2CCCN21 963111458 OBVKPGJZMQZSHU-QRQCRPRQSA-N 436.310 4.529 0 1 IJAF 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34802025 UTIXWCYZIWQAAW-UHFFFAOYSA-N 433.537 4.508 0 1 IJAF CN1CCC[C@H]1CCn1c(-c2ccsc2)nc2c(NCc3cccc(F)c3)ncnc21 82181592 WSGAAXLIMGLOGI-IBGZPJMESA-N 436.560 4.790 0 1 IJAF CCN(CC)CCOc1ccc(Nc2ncc3ccc(=O)n([C@H]4C[C@H]5CC[C@H]4C5)c3n2)cc1 101640347 DHOSGLXAUZKCBJ-YDHSSHFGSA-N 447.583 4.617 0 1 IJAF O=C1COc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3cccc(-c4ccccc4)c3)cc2N1 116261349 BGQGTRGQDGNRIO-MUUNZHRXSA-N 448.478 4.538 0 1 IJAF CCc1nn2c(C)cc(C)nc2c1Cc1ccc(/C=C/CN2CCN(C(C)C)CC2)cc1 144208821 CSQZLIGLFJJGNT-BQYQJAHWSA-N 431.628 4.539 0 1 IJAF Cc1ccc(N2Oc3c(c(O)n(-c4ccc(C(=O)O)cc4)c3O)[C@@H]2c2ccc(O)cc2)cc1 169728038 KENLJWXYHZVTTN-NRFANRHFSA-N 444.443 4.504 0 1 IJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1ccc(F)c(Cl)c1 261183419 WPFMXJDSRCESAF-SFHVURJKSA-N 446.837 4.635 0 1 IJAF COC(=O)[C@H](CC(C)C)NC(=O)Cn1ccc2cc(-c3cnc4ccccc4c3)ccc21 299833177 KKPUOVKCOJKCAW-QHCPKHFHSA-N 429.520 4.560 0 1 IJAF Cc1cc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc2cc1Cl 586944162 MWFKVOUYBBBXMD-UHFFFAOYSA-N 431.970 4.774 0 1 IJAF CCOc1cc(/C=C/c2nc3cc(F)cc(C(=O)O)c3[nH]2)cc(Br)c1OC 586978159 MJCKOSKEMGVZBL-SNAWJCMRSA-N 435.249 4.740 0 1 IJAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4ccc(OCc5ccccc5)cc4[nH]3)cc12 587037515 JOVRTVXQOLYIAY-OAHLLOKOSA-N 445.548 4.890 0 1 IJAF O=C(O)c1cc(Br)cc2nc(-c3ccnc(SCC(F)(F)F)c3)[nH]c12 587091578 LPMFRHUFMOSQTE-UHFFFAOYSA-N 432.221 4.740 0 1 IJAF COC(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)nc2c1 587120346 ZIKBLFAMWNKOIZ-UHFFFAOYSA-N 437.381 4.745 0 1 IJAF CC(=O)c1ccc(-c2cc(-c3nc4ccc(C5=C(C)CC(=O)NN5)cc4[nH]3)ccc2F)cc1 587139570 PRPMGODSCYMUBF-UHFFFAOYSA-N 440.478 4.994 0 1 IJAF COc1cc(N)c(I)cc1-c1nc2cc(Cl)cc(Cl)c2[nH]1 587179347 FNBZIFBIAXPUDR-UHFFFAOYSA-N 434.064 4.732 0 1 IJAF CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 587194880 ZCSRNOYADJANDJ-NSHDSACASA-N 436.862 4.632 0 1 IJAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(C(C)(C)C)nc3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587239610 LXPOPSCSXXDAHQ-SIJXKNKUSA-N 428.577 4.810 0 1 IJAF O=C1c2ccc(O)cc2O[C@@](Cn2ccnc2)(c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1 587338647 UGJHOFTUSHQOTG-NOZRDPDXSA-N 432.426 4.822 0 1 IJAF Cc1ccc(S(=O)(=O)n2cc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)c3ccccc32)cc1 587407645 BDGPMGKDXPBKMD-XMMPIXPASA-N 446.528 4.784 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@H](C)Oc1ccc3c4c(c(=O)oc3c1C)CCC4)O2 587410268 WRPHTWZVQFYAML-HAWMADMCSA-N 433.504 4.672 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1cc(Br)cc(OC(F)(F)F)c1)[C@@H](C2)C3=O 587422665 PREHKNYWMMZESL-SUMWQHHRSA-N 429.188 4.845 0 1 IJAF CCOC(=O)[C@H](Cc1ccc(C(C)(C)C)cc1)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443583 WJVZXQMKIGGISV-BUEREQSYSA-N 436.548 4.921 0 1 IJAF COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(Br)c1OC(C)=O 587497846 DKJWZPMQBGRBMD-LJQANCHMSA-N 445.309 4.968 0 1 IJAF CCN(C)C(=O)Oc1cccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587572436 PLCUASUZOIXGDI-SQJMNOBHSA-N 433.460 4.720 0 1 IJAF CC(C)(C)OC(=O)Nc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1 587575115 ASZVTAIRYBZRIQ-DENIHFKCSA-N 434.448 4.837 0 1 IJAF COc1cc2c(cc1OC)[C@]1(CC2(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587600190 MTOKEEIXNFDMQZ-NVQXNPDNSA-N 432.472 4.948 0 1 IJAF COc1cc(Cl)ccc1C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587653488 IHAPHBRFERXTPQ-UHFFFAOYSA-N 426.806 4.692 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Br)c3c(c2)CCO3)N1 587678715 CVTOVJANBWBDFU-HUTHGQBESA-N 441.138 4.909 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](CCc2cncc(Br)c2)N1 587684821 PRRXJKWEHDOSHZ-BTDLBPIBSA-N 428.143 4.954 0 1 IJAF COc1ccc2cc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(OC)nc2c1 587775871 AIMRXSXQXXIHIP-PRWKNARSSA-N 431.305 4.777 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1nc2ccccc2c(=O)n1C1CC1 587863102 CNJGLEHGONSQKH-UHFFFAOYSA-N 426.398 4.612 0 1 IJAF CCOC(=O)[C@H]1CCN(Cc2ccccc2)C[C@@]12NCCc1cc(-c3ccccc3)ccc12 962661855 ARNVGCMIXJFKHW-PXJZQJOASA-N 440.587 4.780 0 1 IJAF Cc1ccnc2c1CCN[C@]2(C)C(Cc1ccc(Cl)nc1)Cc1ccc(Cl)nc1 963067235 IPBLWMILPIYYNZ-HSZRJFAPSA-N 427.379 4.949 0 1 IJAF Cc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2nc([C@@H](O)CCO)[nH]c12 1772589023 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CONC(=N)c1ccc(-c2ccc(-c3ccc(C(=N)NOC)cc3)c(C(F)(F)F)c2)cc1 36476206 IWUXMVBNXZXYGF-UHFFFAOYSA-N 442.441 4.992 0 1 IJAF CC(=O)N(C)c1ccc(OCc2ccc(C(F)(F)F)c(O)c2C(=O)OC(C)(C)C)cc1 38210485 XRYDEEKHRNPJOZ-UHFFFAOYSA-N 439.430 4.928 0 1 IJAF COc1cc(-c2nnc3n2CCCN3[C@@H](c2ccccc2)C2CC2)ccc1-n1cnc(C)c1 66103780 UDACOHRHLSYOJA-DEOSSOPVSA-N 440.551 4.809 0 1 IJAF COc1cc([C@@H]2C(C)=NN(C(C)=O)[C@H]2c2ccc(Br)cc2)cc(OC)c1OC 72107477 FJWLRWDNFUCNSF-PMACEKPBSA-N 447.329 4.538 0 1 IJAF COc1ccccc1CCNc1ncc(C(=O)N2CCCCC2)c(-c2ccc(F)cc2)n1 82141014 AAROYPAZGSEAQJ-UHFFFAOYSA-N 434.515 4.572 0 1 IJAF CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(-c2ncn(CCF)c2Sc2ccc(Cl)cn2)cc1 96270409 RTPIAMOYIHBFLZ-MSOLQXFVSA-N 444.963 4.911 0 1 IJAF NC(=O)CCCC[C@]1(c2ccccc2)CC(O)=C(SCCc2ccccc2)C(=O)O1 100364105 OFDGDJRSSSGLJB-XMMPIXPASA-N 425.550 4.620 0 1 IJAF Cc1cnc(N[C@H]2CC[C@@H](CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)nc1N(C)C 101297057 KFBSUPPLKUGREQ-PPUGGXLSSA-N 436.387 4.559 0 1 IJAF O=c1[nH]nc2c3c(cccc13)N[C@H](c1ccc(CN3CCC3)cc1)[C@H]2c1ccc(F)cc1 117873072 UMTZOWPWZLHANK-ISKFKSNPSA-N 426.495 4.567 0 1 IJAF O=C1CCc2ccc(NC(=O)N[C@H]3CC(CF)(CF)Oc4cc(Cl)ccc43)cc2N1 143471044 VLMDTUCFXQCREM-KRWDZBQOSA-N 435.858 4.548 0 1 IJAF Cn1cc(-c2cc(C(=O)N3CCCC3)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O 146322783 QHBCFQLNMCRKTB-UHFFFAOYSA-N 449.457 4.840 0 1 IJAF CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H]5CCCC[C@@]54C(C)=O)[C@@H]3CC(=O)[C@@]2(O)C1 169290483 DMAXEADUOQCSHM-JPURRCEOSA-N 444.612 4.630 0 1 IJAF C[C@@H]1CCCN1c1cccc(Nc2cc(-c3ccc4c(c3)NCCC4)nn3ccnc23)n1 207396437 BEBJVQGCFRJPNR-QGZVFWFLSA-N 425.540 4.882 0 1 IJAF Cc1ccc(C(=O)Nc2cccc(CN3CCC(C(=O)NC4CCCCC4)CC3)c2)s1 210662135 MPIAOHRYJVHGPW-UHFFFAOYSA-N 439.625 4.970 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc(C)cc(F)c3[nH]2)c1 586931196 YIXIFNQQOHNFQY-UHFFFAOYSA-N 444.576 4.698 0 1 IJAF Cc1ccc2c3c(cc(CCCN4C(=O)c5ccccc5C4=O)nc13)-c1ccccc1C2=O 587096312 HCXUBZLVNDWBSK-UHFFFAOYSA-N 432.479 4.983 0 1 IJAF C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4ccc(C(=O)c5ccccc5)cc4[nH]3)cc2N1 587123192 HBNJZLAGKRPWQH-XIKOKIGWSA-N 425.414 4.965 0 1 IJAF Fc1ccc(I)cc1-c1nc2ccc(F)c(Br)c2[nH]1 587182396 JPIZZLMKHNFUSM-UHFFFAOYSA-N 435.009 4.875 0 1 IJAF COC(=O)[C@@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587329426 MHCHPBNASYZETL-OFNKIYASSA-N 426.827 4.612 0 1 IJAF C[C@H](C[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)NC(=O)OC(C)(C)C 587337813 OYKAOCSWUPJDQA-WJDFUICOSA-N 429.488 4.952 0 1 IJAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)C[C@H](C(=O)O)[C@@H](C(=O)O)[C@@H]3C)c1 587366730 QEMYWVIMRGDHCC-UVIMBBFXSA-N 431.444 4.718 0 1 IJAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(Br)c1O 587540761 QXCJQGJVNQXUQN-KKSFZXQISA-N 443.249 4.572 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(Br)c2c(c1)CCO2 587546104 NSFYCOPQQNLHGZ-GCJKJVERSA-N 439.261 4.793 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccccc1)c1ccc(O)cc1O 587608617 LYIIPJPCINGJNK-OZXSUGGESA-N 426.424 4.709 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC1(c1ccc(O)cc1)c1ccc(O)cc1 587611271 RUUXALOQCFAXPI-HSZRJFAPSA-N 426.424 4.709 0 1 IJAF Cc1sc([C@@]2(CN)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)nc1-c1ccccc1 587613701 PTFSMJXAXCKXDF-CPJSRVTESA-N 444.512 4.640 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2nc(Br)ccc2F)N1 587728295 RRXXELGFDGTVMP-BCTVWOGZSA-N 432.106 4.683 0 1 IJAF CCCOc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc2nc(N)oc12 587749039 ZVJLWURIMBPMGM-MLCYQJTMSA-N 434.309 4.724 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H]2CCCCN2C(=O)OC(C)(C)C)N1 587759871 HUVNJRDZQFOEFL-OCBCSQNSSA-N 427.358 4.953 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2N(C)C2CCN(C)CC2)N1 587771202 VZXPBJOMFMEJGB-WNSKOXEYSA-N 446.408 4.742 0 1 IJAF CCOC(=O)[C@@]1(c2ccc3c(c2)CCCC3)N[C@H](C)Cc2cc(Br)c(F)cc21 587798920 PXWUAMRXHOZFFC-FATZIPQQSA-N 446.360 4.808 0 1 IJAF CCN(CC)Cc1cc(-c2cnc3ccc(-c4cccc([S@@](C)=O)c4)nn23)ccc1F 1857616379 IXPZMTCJPHEAAY-WJOKGBTCSA-N 436.556 4.782 0 1 IJAF CCOC(=O)C1(Cc2ccccc2)CCN(Cc2ccc3cc(NC(C)=O)ccc3n2)CC1 11662221 RSQNEDSTXWUVNS-UHFFFAOYSA-N 445.563 4.581 0 3 IJAF CCOc1ccc(-c2cc(C)[n+](CCN3CCOCC3)c(-c3ccc(OCC)cc3)c2)cc1 20227756 XITSNPPPOFRDTN-UHFFFAOYSA-N 447.599 4.746 0 3 IJAF C[C@@]1(C(=O)Nc2ccc3[nH]ncc3c2)CCN1C(=O)CC(c1ccccc1)c1ccccc1 61906456 NCJJENUHENYDFN-MHZLTWQESA-N 438.531 4.715 0 3 IJAF COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCC4)C(=O)N23)cc1 13527973 PUNODUJDNCINSB-VWNXMTODSA-N 429.520 4.788 0 1 IJAF C[C@@H](NC(=O)c1n[nH]c(NC(=O)c2ccccc2Cl)c1Br)c1ccccc1 28711964 XMHIXQXMGNDBFX-LLVKDONJSA-N 447.720 4.569 0 1 IJAF Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(COc3ccccn3)nc1)CC2 29551209 JGYCINGCAMVTCO-UHFFFAOYSA-N 428.414 4.977 0 1 IJAF CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCCC(CC(=O)O)(CC2)CC3)cc1 43170403 KBONNRAICGHVLX-UHFFFAOYSA-N 434.540 4.807 0 1 IJAF CCOC(=O)c1cc(-c2sc(NC(=O)C(C)(C)C)nc2C)nn1Cc1ccccc1 49785367 YGBBVYDQOPWHSA-UHFFFAOYSA-N 426.542 4.525 0 1 IJAF Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Oc3ccc(Br)cc3)c2)cc1 68600778 KREFUQCHRHSNJL-UHFFFAOYSA-N 446.322 4.778 0 1 IJAF biogenic CNC(=O)c1cc(Oc2ccc(NC(=O)c3cc(C(F)(F)F)ccc3F)cc2)ccn1 72175467 AVPDXGZHGXZDPK-UHFFFAOYSA-N 433.361 4.644 0 1 IJAF CCCCNC(=O)c1ccc(CNC(=O)c2csc(-c3ccccc3OCC)n2)cc1 82069838 NSDHLQOLRUXXLJ-UHFFFAOYSA-N 437.565 4.669 0 1 IJAF Cc1ccc(C)c(N2CCN(c3nc4ccccc4c(=O)n3-c3ccc(Cl)cc3)CC2)c1 96477737 PFFZZZUAEBBSGM-UHFFFAOYSA-N 444.966 4.983 0 1 IJAF CCOC(=O)[C@H](C)Sc1nc2c3ccccc3nc-2c(O)n1-c1ccc(OCC)cc1 100705655 YJDYANVWNMSSGL-AWEZNQCLSA-N 437.521 4.673 0 1 IJAF COc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)OC[C@H]2CCCO2)cc1 104083815 ZCFSMGZZNOHPEM-GCJKJVERSA-N 425.525 4.862 0 1 IJAF Nc1c(C(=O)c2cc3ccccc3[nH]2)cnn1-c1ccc2[nH]c(Cc3ccccc3)nc2c1 149900965 SHMHUSCNIYPOFW-UHFFFAOYSA-N 432.487 4.634 0 1 IJAF O=C(O)c1ccc(C2(NC(=O)[C@H]3CCCCN3Cc3ccc(C(F)(F)F)cc3)CC2)cc1 206264365 VTMHJSYTGKWMKR-HXUWFJFHSA-N 446.469 4.564 0 1 IJAF COC(=O)C[C@H]1c2c(ccc(OC)c2OC)-c2ccc3cc(OC)c(OC)cc3c2N1C 238748410 BHMYPLGVAFVXGS-SFHVURJKSA-N 437.492 4.595 0 1 IJAF CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C[C@@H]5CCCC[C@]54C(C)=O)[C@H]3CC(=O)[C@@]2(O)C1 253612240 DMAXEADUOQCSHM-ZYZRJQKOSA-N 444.612 4.630 0 1 IJAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3ccc(Sc4ccccc4)cc3[nH]2)cc1 586924790 AHCSYWLAVSSAOV-UHFFFAOYSA-N 436.558 4.933 0 1 IJAF N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2cccc(Br)c2[nH]1 587002893 OSIFGFWIMLUZRD-ZDUSSCGKSA-N 434.135 4.812 0 1 IJAF CCCn1cnc2cc(-c3nc4ccc(S(=O)(=O)CC)cc4[nH]3)cc(Br)c21 587005447 WIXBWOJPTJXLAV-UHFFFAOYSA-N 447.358 4.546 0 1 IJAF Cc1ncsc1-c1c[nH]cc1-c1nc2c(Br)cnc(Br)c2[nH]1 587028039 NCVLJPYDMALUDM-UHFFFAOYSA-N 439.136 4.910 0 1 IJAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccc(F)c(C)c4[nH]3)ccc2s1 587035130 OUWSZHDAVIQWAK-UHFFFAOYSA-N 441.484 4.557 0 1 IJAF O=C(c1ccccc1)c1ccc2nc([C@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c2c1 587149603 NOHBFPQYECCEFX-SFHVURJKSA-N 431.442 4.588 0 1 IJAF O=S(=O)(N[C@H](c1ccccc1)c1nc2ccc(C(F)(F)F)cc2[nH]1)c1ccc(F)cc1 587171359 WZJPMUBTCHFLSN-LJQANCHMSA-N 449.429 4.789 0 1 IJAF Cc1ccncc1[C@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342222 ZXQDIQWMXKRVBS-AHWVRZQESA-N 426.447 4.932 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(CCC(=O)N(Cc3ccccc3)CC2)[C@@H]1c1ccc(F)cc1 587342971 ILUWKCLRFPPRGC-VPUSJEBWSA-N 445.490 4.842 0 1 IJAF COc1cc2c3c(c1)O[C@@](COc1ccc(C=O)cc1)(c1ccc(C)c(C)c1)[C@@H](C2)C3=O 587441921 VIHXYVISZWHPDJ-HOFKKMOUSA-N 428.484 4.846 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1ccccc1OCCN1C[C@@H](C)O[C@H](C)C1)CC2=O 587482012 YQNKZNIENKREAK-GAKIBJFNSA-N 439.552 4.539 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1COc1ccccc1Br 587540143 LEQDQODVFXJCCG-RTBURBONSA-N 427.250 4.564 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(Br)ncc1Cl 587546581 OVSGFZOXIMSFNF-APWZRJJASA-N 432.657 4.906 0 1 IJAF CC(C)(C)OC(=O)NC[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587568645 CNKLBTJPNILJAQ-RLWLMLJZSA-N 447.487 4.774 0 1 IJAF COC(=O)c1ccccc1-n1cccc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587754991 NMTGVJBZOWYWRW-YEJXKQKISA-N 443.316 4.789 0 1 IJAF COCCn1cc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587755970 IXIWZICVEKACIR-FPTDNZKUSA-N 431.349 4.987 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(N3CCCCC3)ccc2N)N1 587765981 LPWWITOWRFCKFV-JLCFBVMHSA-N 432.381 4.958 0 1 IJAF CCCCNc1nc(C)c([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)s1 587853365 QGTQXULTUBRBKY-WYRIXSBYSA-N 426.399 5.363 0 1 IJAF CN(CC[C@H]1CCCN1)CC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 653762204 AALWMQLVKJKLJH-OAQYLSRUSA-N 435.641 4.649 0 1 IJAF CC[C@H](C)CN(C)c1ccc(F)cc1[C@H]1N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962965678 LOUCWIFFZWXFNZ-PPJNFFCYSA-N 440.893 4.928 0 1 IJAF Fc1ccc2c(c1)C[C@@H]1CCCN1[C@H]2c1cnc(N2CCN(c3ccccc3)CC2)s1 963090245 IJOJWJMPAFYYGD-XUZZJYLKSA-N 434.584 4.719 0 1 IJAF O=C(Cn1nnc(-c2ccncc2)c1-c1ccccc1)Nc1ccc(-c2cccs2)cn1 1772584157 RRSFKLUPJQWKGK-UHFFFAOYSA-N 438.516 4.769 0 1 IJAF CC1(C)OC(=O)N([C@H]2CC[C@H](NC(=O)c3ccc4cc[nH]c4n3)CC2)[C@H]1c1ccccc1 1772607033 BIENAZNRIBKZGY-ZJOUEHCJSA-N 432.524 4.576 0 1 IJAF O=C(N=c1[nH]n(Cc2ccc(C(F)(F)F)cc2)c2ccccc12)c1cc(Cl)ccn1 1857548412 OOOBGVRNNCOMII-UHFFFAOYSA-N 430.817 4.826 0 1 IJAF C[C@H]1CNC[C@@H](C)N1c1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1 1857650142 SHWKNOUREYUNBF-KDURUIRLSA-N 434.547 4.798 0 1 IJAF C[C@@H]1CCCC=C[C@H]2CC[C@H](OC(=O)c3cccc(Br)c3)[C@@H](CC(=O)O1)O2 2356650398 CXNXZZJPLGLUHA-GRGSLBFTSA-N 437.330 4.584 0 1 IJAF C[C@H](CCc1ccccc1)NC(=O)C1CCN(C(=O)c2sccc2-n2cccc2)CC1 6577177 PRFQRDUDVUNYHY-LJQANCHMSA-N 435.593 4.529 0 3 IJAF O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CC[C@@H](c1ccccc1)C(F)(F)F)N1CCCC1 13756443 QXEJYPZFGDPVNU-TUFLPTIASA-N 436.518 4.895 0 1 IJAF CC(C)N(CCCCOCc1nnn[nH]1)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 28871653 XZEVPWJVZOFDGQ-UHFFFAOYSA-N 443.555 4.536 0 1 IJAF CCOC(=O)N1CCC(Nc2nc3cc(Cl)ccc3n2Cc2ccc(F)cc2)CC1 29568602 FAZUYZBTSGCVSX-UHFFFAOYSA-N 430.911 4.910 0 1 IJAF Cc1ccc2c(O[C@@H](C)CN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1 40938104 MYQPEMWGPYOTRE-IBGZPJMESA-N 445.563 4.596 0 1 IJAF C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 44386416 PFYSRSDOSXYIFG-JKYVJSSTSA-N 436.677 4.527 0 1 IJAF C[C@@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 45245454 QPKLPSPOUSTGLV-RTBURBONSA-N 441.539 4.560 0 1 IJAF CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCC3CCCCC3)cc2)cc1)C(=O)O 73138426 HYHSCIRXKWYYGI-HSZRJFAPSA-N 445.581 4.700 0 1 IJAF O=C(Cc1cnn(-c2ccc(F)cc2)c1C(F)(F)F)NCc1ccc(F)cc1Cl 95565197 YBRDBJZFAOYWET-UHFFFAOYSA-N 429.776 4.682 0 1 IJAF CCOC(=O)C1=CN(c2ccc(Cl)cc2)C=C(C(=O)OCC)C1Cc1ccccc1 95595424 PVRCXXXJSSMQGN-UHFFFAOYSA-N 425.912 4.913 0 1 IJAF CC1(C)C[C@@]2(NC(=N)N(CC(F)(F)F)C2=O)c2cc(-c3cccc(Cl)c3)ccc2O1 95601885 GHARMVZBQPOGLS-HXUWFJFHSA-N 437.849 4.692 0 1 IJAF O=C(Nc1ccccc1C(F)(F)F)N1[C@@H]2CC[C@@H]1CC(S(=O)(=O)c1ccccc1)C2 101271157 VWOHQCJFOIZGEP-HUUCEWRRSA-N 438.471 4.707 0 1 IJAF CN1CCC[C@](NC(=O)c2ccc(C(F)(F)F)cc2Br)(c2ccccc2)C1 143086943 QTLISNUANNWWKH-LJQANCHMSA-N 441.291 4.819 0 1 IJAF O=C(NCCCCCCNC(=O)N1Cc2ccccc2C1)c1ccc(C(F)(F)F)cc1 166610656 OQNHQAHJDCSPEW-UHFFFAOYSA-N 433.474 4.721 0 1 IJAF CNCCCn1c(C(C)(C)C)cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1C 205360235 CRVULPKLJRCXRJ-UHFFFAOYSA-N 431.524 4.523 0 1 IJAF COC(CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1)OC 261136851 MGRVYPIMNDNBRD-XUTJKUGGSA-N 442.600 4.686 0 1 IJAF CC(=O)N[C@H](Cc1nc2cccc(OC(F)(F)F)c2[nH]1)c1ccc(Br)cc1 586984613 HJSRIVCBRQZVGD-CQSZACIVSA-N 442.235 4.644 0 1 IJAF O=S(=O)(c1ccc2nc(-c3ccnc(SCC(F)(F)F)c3)[nH]c2c1)C(F)(F)F 587091280 HYTIPOWOAOQTEJ-UHFFFAOYSA-N 441.378 4.573 0 1 IJAF CCOC(=O)Cc1ccc2nc(-c3ccc(-c4cc(C(=O)O)ccc4F)cc3F)[nH]c2c1 587138685 PZDXTOBLWGCKRB-UHFFFAOYSA-N 436.414 4.979 0 1 IJAF Nc1ccc(C(=O)CCc2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)cc1 587251700 LPYWVOPSKBAKAA-UHFFFAOYSA-N 428.208 4.622 0 1 IJAF COc1ccc([C@@]2(CCN(C)C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587334459 IGDGHWRUGOOSIG-AOYPEHQESA-N 435.495 4.746 0 1 IJAF C[C@]1(c2c[nH]c3cc(C(=O)O)ccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587347196 OMLRNZDXOIRBLK-WIOPSUGQSA-N 431.419 4.985 0 1 IJAF O=C1c2ccc(O)cc2O[C@](CCCCC2OCCO2)(C2CC2)[C@H]1c1ccc(F)cc1 587358092 PILLIACOSHAIOV-UKILVPOCSA-N 426.484 4.972 0 1 IJAF O=C1C[C@@H](CCOc2cccc(I)c2)Oc2c1ccc1c2CCCC1 587505564 MTKXGAHJINUWGO-QGZVFWFLSA-N 448.300 4.973 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(Br)cc2[nH]ncc12 587538756 BOAVKNTWWOYBPD-RXVVDRJESA-N 437.249 4.734 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CC(C(=O)O)(c1cccc(Cl)c1)C2 587543015 BGUMMZRCGXAQTB-HLJPNSHOSA-N 436.847 4.562 0 1 IJAF COc1cc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCC(F)F 587555411 LAOHUEQSTWHPJX-URXFXBBRSA-N 442.414 4.922 0 1 IJAF CCN(CC)c1ccc(-c2nn(C(=O)c3c(F)cccc3F)c(=O)c3ccccc23)c(O)c1 587667419 MYKGGLUHOXAWMZ-UHFFFAOYSA-N 449.457 4.582 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2nc3ccccn3c2Br)N1 587681822 LJKJDGZRSFNDMJ-PSLIRLAXSA-N 439.126 4.622 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1ccc(N)cc12 587747057 OXQMLTYXEAXWCR-MYODQAERSA-N 437.312 4.541 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CN(C(=O)OCc3ccccc3)CC2)N1 587766190 GCXUXQIBZCPVDZ-IVZQSRNASA-N 445.332 4.874 0 1 IJAF CCOc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OC(=O)CC 587801328 KAMNTDIGZLGRNR-XUSGNXJCSA-N 436.321 4.926 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2sc(N)nc2-c2ccccc2)N1 587853845 SAMOYOHDIRGGEB-GIPWTMENSA-N 432.362 5.092 0 1 IJAF CCc1ccc([C@]2([C@H]3CC[C@@H](C(=O)O)C3)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)cc1 962567728 JWHUNXMNOJRSJV-AVFQTPGFSA-N 437.580 4.887 0 1 IJAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@](C(=O)c2ccccc2)(c2ccc(Cl)cc2)N1 963222610 HCAGIKLBQSLZSM-ZEQKJWHPSA-N 442.902 4.614 0 1 IJAF CC1=C(C(=O)OC(C(F)(F)F)C(F)(F)F)[C@@H](c2ccoc2)N2C(=N1)Nc1ccccc12 1857598468 JQSOOHQCKWXALT-CQSZACIVSA-N 445.319 4.933 0 1 IJAF CCN(CC)Cc1cc(-c2cnc3ccc(-c4cccc([S@](C)=O)c4)nn23)ccc1F 1857616378 IXPZMTCJPHEAAY-HKBQPEDESA-N 436.556 4.782 0 1 IJAF COc1c(O)c2c(c(C3(c4cc[nH]c4)CCCC3)c1O)O[C@H](c1ccc(O)cc1)CC2=O 2356830660 XRFGEIQEVLKIMW-SFHVURJKSA-N 435.476 4.707 0 1 IJAF CNc1nc2cnc(Nc3ccc4c(c3)OCCO4)cc2n1-c1cccc(C(F)(F)F)c1 205234930 PRWJFLDNHQCSEY-UHFFFAOYSA-N 441.413 4.996 0 3 IJAF O=C1CN(C(=O)c2cccs2)[C@@H](c2ccc(F)cc2)c2cc(Br)ccc2N1 2456341 GKQONFFEEYCDEK-IBGZPJMESA-N 445.313 4.834 0 1 IJAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@@H]1C(=O)NCc1ccccc1OC 4155160 PCZCVHDQVMCRQK-ILBGXUMGSA-N 430.504 4.502 0 1 IJAF Cc1ccc(C)c(N2CCN(C(=O)c3cnc4c(-c5ccccc5)c(C)nn4c3C)CC2)c1 8603286 SGHUGSUPDGYQEO-UHFFFAOYSA-N 439.563 4.592 0 1 IJAF CCOC(=O)[C@H](c1ccc(OC)c(OC)c1)[C@@H]1c2ccccc2C=C(C)N1C(=O)OC 13817820 LFEUIJUMHRQECF-YADHBBJMSA-N 425.481 4.535 0 1 IJAF O=C(C1=N/C(=C\c2c[nH]c3cc(O)ccc23)C(O)=N1)c1c[nH]c2ccc(Br)cc12 14686765 FSHRNFGLSJHPCT-DVZOWYKESA-N 449.264 4.710 0 1 IJAF Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(OC(F)(F)F)c4)c3)cc12 14961757 VXYDJXMHISGSDA-SFHVURJKSA-N 442.441 4.781 0 1 IJAF Cc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(C3CCCCCC3)CC(=O)N12 15954252 RPGHJCQAGNWENJ-SQHAQQRYSA-N 441.575 4.884 0 1 IJAF biogenic O=C(COc1ccc(OCCCCC[C@H]2CCCO2)cc1)COc1ccc(C(=O)O)cc1 27188327 YRIPTLOUQICMIP-NRFANRHFSA-N 442.508 4.530 0 1 IJAF CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)[C@H]2[C@H](C3)OC(=O)[C@@H]2CCCCC(=N)N)c1 27440002 YQFGGSBJTHWMMZ-VTZPFEBOSA-N 447.579 4.513 0 1 IJAF CC(C)(C)c1ccc(-c2cccc(-c3nc4ccc(CC(C(=O)O)C(=O)O)cc4[nH]3)n2)cc1 28571599 IZLPISHIQSVOSP-UHFFFAOYSA-N 443.503 4.917 0 1 IJAF O=C(Nc1nccs1)c1c([C@H](O)c2ccccc2)nc2c(C(F)(F)F)cccc2c1O 29240747 AFLXCDLKEKHINL-QGZVFWFLSA-N 445.422 4.750 0 1 IJAF CCCOc1cc(Nc2cc(C3CC3)n[nH]2)nc(NCc2cc(-c3ccccc3)no2)n1 34630751 UOHZJRLJULIXRK-UHFFFAOYSA-N 431.500 4.877 0 1 IJAF CCC(=O)[C@H]1[C@@H](c2ccc3ccc(I)cc3c2)C[C@H]2CC[C@@H]1N2C 36270733 XESVDTJFBSOHPO-BNDYYXHWSA-N 433.333 4.990 0 1 IJAF Nc1ccc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)cn1 45340108 BXTPYMOEOBNFOK-UHFFFAOYSA-N 437.471 4.873 0 1 IJAF CCn1nc(C)c2c1CCN([C@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C)cc1 49032994 YVQBKJZIAAENQZ-OZXSUGGESA-N 430.596 4.539 0 1 IJAF COc1cc(CN(C)Cc2coc(-c3ccc(Br)cc3)n2)cc(OC)c1OC 72181387 VBALNQMZNHPXMU-UHFFFAOYSA-N 447.329 4.762 0 1 IJAF COc1ccccc1CCNC(=O)c1cnc(NC2CCCC2)nc1-c1cccc(C)c1 82147279 DTQDSHJELHELPT-UHFFFAOYSA-N 430.552 4.788 0 1 IJAF CCCn1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(N[C@H](CC)CO)nc21 95562580 PTPNINOMIJBPHY-OAQYLSRUSA-N 430.556 4.698 0 1 IJAF COc1cccc(S(=O)(=O)c2cnc3cc(Cl)ccc3c2N2CCC(C)CC2)c1 144143337 BJHFIEIBWGSGMR-UHFFFAOYSA-N 430.957 4.966 0 1 IJAF O=C(c1ccccc1-c1cccs1)N1C[C@H]2CN(c3cnc4ccccc4n3)C[C@@H]2C1 167053085 FRDFTQRXBJJJEU-QZTJIDSGSA-N 426.545 4.567 0 1 IJAF C[S@@](=O)c1ccc(NC(=O)c2cccc([S@@](=O)Cc3ccc(Cl)cc3)c2)cc1 220637541 KHVZUGOGEHTJJT-IZLXSDGUSA-N 431.966 4.638 0 1 IJAF CC(=O)O[C@H]1C[C@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3C(=O)C[C@@]2(C)[C@@H]2CC=C3CO[C@@H](O)[C@H]3[C@@]12C 238775747 LBXVMIIBOVKMIG-KIWPKZOUSA-N 444.612 4.667 0 1 IJAF CCCCc1cc(=O)oc2cc(OCc3nc4c(Br)ccnc4[nH]3)ccc12 586918110 IRKCNDMYMWPTGL-UHFFFAOYSA-N 428.286 4.748 0 1 IJAF Clc1c(Br)cnc2[nH]c(-c3ccc4[nH]nc(Br)c4c3)nc12 587006538 FXTKJWHLCVCVJI-UHFFFAOYSA-N 427.487 4.680 0 1 IJAF CCOC(=O)c1cc(Br)c2[nH]c(Cc3csc(-c4ccco4)n3)nc2c1 587018228 WPOQMUFKEKYOGG-UHFFFAOYSA-N 432.299 4.809 0 1 IJAF C[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc(I)cnc2[nH]1 587111717 APAHWFSNACOXEX-VIFPVBQESA-N 431.199 4.928 0 1 IJAF CCO[C@@H]1C[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)[C@H]1Oc1ccccc1 587350312 DNTAGYRCIIOWQP-VHCQPULKSA-N 434.463 4.885 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H](C)Oc1ccc3c4c(c(=O)oc3c1)CCCC4)O2 587407017 GVXAITXRWZGSPY-QWXGXRTQSA-N 433.504 4.754 0 1 IJAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)[C@@H](c1ccccc1)Oc1cc(O)cc(O)c12 587529956 ADTFPPPAFKTROP-SQHAQQRYSA-N 442.467 4.540 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(Br)=COc1ccccc12 587546733 XKNFSCGXWVZMAI-DENIHFKCSA-N 437.245 4.878 0 1 IJAF CC1(C)CN(C(=O)OC(C)(C)C)C[C@@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587582915 PEQWIPQYXJRSSH-UQBPGWFLSA-N 439.508 4.760 0 1 IJAF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC(F)F 587716598 JPYJPNLCLBPCOD-DGIBIBHMSA-N 430.264 4.864 0 1 IJAF COC(=O)C[C@@]1(c2c(C)cc(C)cc2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587804816 FWGLSFJLOVXDSQ-IVZQSRNASA-N 434.349 4.854 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(c2ccc(Cl)s2)N1 587849914 WXTIOFXOSVXKLG-XYZCENFISA-N 432.742 4.946 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@H](C)Cn1nc(C)c(Br)c1C 587869980 WUKHLCXAGUAUMQ-GFCCVEGCSA-N 449.324 4.640 0 1 IJAF CC(=O)c1ccc2c(c1)[C@@](C)(CCc1ccco1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962636106 OZNCDQIRCKXFPE-GBXCKJPGSA-N 427.497 4.577 0 1 IJAF Cc1c(Br)ccc2c1CCC[C@@]21N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962714922 RSNUDRODMVPQRY-ICSRJNTNSA-N 438.287 4.983 0 1 IJAF CN(C)C(=O)c1ccc2c(c1)[C@](c1ccsc1)(c1ccccc1C(F)(F)F)NCC2 962929916 JIFCGOXSTKYISD-QFIPXVFZSA-N 430.495 4.906 0 1 IJAF COc1cccc2cc3c(nc12)[C@](c1c[nH]c2ncc(Br)cc12)(C1CC1)NCC3 963060819 XFEVQWDMQNBIGO-HSZRJFAPSA-N 449.352 4.682 0 1 IJAF COc1cc2c(cc1OC)[C@H](c1ccc3[nH]ccc3c1)N(C(=O)c1ccccc1N)CC2 963142576 QDJCLBLDMDBMQV-VWLOTQADSA-N 427.504 4.555 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 963614941 ZWCVJSDGFXCAEV-AMXDTQDGSA-N 427.884 4.939 0 1 IJAF C[C@H](NC(=O)c1cn[nH]c1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@@H](F)C2)cc1 1772592313 IZYJUJWUJSKHMW-GKVSMKOHSA-N 448.542 4.716 0 1 IJAF C[C@H](NC(=O)c1cc(F)c(F)cc1Oc1ccccc1)c1cccc(S(C)(=O)=O)c1 1857772845 LZLSVJXKYDXMGI-AWEZNQCLSA-N 431.460 4.652 0 1 IJAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](CO)CO2 2356483005 VMVODFKYINXZDT-JNWJCBOSSA-N 432.645 4.766 0 1 IJAF CO[C@H]1C[C@@H](C)[C@@H]2[C@@H](C[C@@]3(C)[C@@H]4[C@H](O)C[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@]46CC[C@]23C)O1 2356736027 RNNKNCIBOJGMFI-JJEFQRQTSA-N 432.645 4.765 0 1 IJAF COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1 36384339 QPIUDVZGHWMGCV-SUMWQHHRSA-N 442.865 4.738 0 3 IJAF CCNC1=N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C(C)N1Cc1ccccc1C(F)(F)F 199430173 AGCGYLVOCJKBDQ-FQEVSTJZSA-N 449.448 4.814 0 3 IJAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2)[C@H]1C(=O)NCCc1ccc(F)cc1 770497 WZBXFNUVEPNANB-ZCYQVOJMSA-N 432.495 4.675 0 1 IJAF O=C(Nc1ccc2[nH]cc(CCc3ccncc3)c2c1)c1cc(F)cc(N2CCOCC2)c1 3818635 HIUFYIOMUILESI-UHFFFAOYSA-N 444.510 4.576 0 1 IJAF in-vivo CC1=C(C(=O)Nc2cc(Cl)c3[nH]ncc3c2)[C@H](c2ccc(C(F)(F)F)cc2)CC(=O)N1 14954400 OYNBTBJATZVIGH-HNNXBMFYSA-N 448.832 4.751 0 1 IJAF CC1CCN(C(=O)c2ccc(-c3ccc(OCCCN4CC[C@@H](N(C)C)C4)cc3)cc2)CC1 22927363 BIXINFLBBLIPDC-AREMUKBSSA-N 449.639 4.631 0 1 IJAF Cc1ccc2c(c1)[C@@H](SCCNS(=O)(=O)c1ccccc1)c1ccccc1CO2 27091474 DJWBDUUGCJUQLF-QHCPKHFHSA-N 425.575 4.689 0 1 IJAF COc1cc2ncnc(Nc3cccc(NC(=O)c4cccc(N(C)C)c4)c3)c2cc1OC 28388724 GGJVKAJEYVJTHX-UHFFFAOYSA-N 443.507 4.709 0 1 IJAF Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OC[C@H](O)CO 36478061 MUJDBLGXPNLFCY-LJQANCHMSA-N 430.610 4.736 0 1 IJAF O=C(Nc1cccc(F)c1)c1ccc(C(=O)NC2CCN(CC3CCCCC3)CC2)cc1 45190774 RXQJRNLKYFPNFB-UHFFFAOYSA-N 437.559 4.853 0 1 IJAF CCCc1nc(-c2ccccc2)c(CNCCCN2CCN(c3cccc(C)c3)CC2)o1 53298452 KZXRXCHIXHONCA-UHFFFAOYSA-N 432.612 4.904 0 1 IJAF Cc1cccc(C)c1Oc1c(C(=O)N2CCNCC2)c2ncccc2n1C1CCCCC1 72183874 PKGITMAZNDYLEE-UHFFFAOYSA-N 432.568 4.996 0 1 IJAF COc1cc2nc(N3CCc4ccccc4C3)nc(NCc3ccccc3)c2cc1OC 82125815 HUCWMMSHCOWOPQ-UHFFFAOYSA-N 426.520 4.822 0 1 IJAF Oc1cccc(-c2nc3c(NCc4cccc(F)c4)ncnc3n2CCc2ccccn2)c1 82181468 BLSHHWUQKWCPHO-UHFFFAOYSA-N 440.482 4.588 0 1 IJAF O=C1CCCN1CCCn1c(-c2ccccc2)nc2c(NC3CCCCCC3)ncnc21 82189518 XITAACNJEOUIDH-UHFFFAOYSA-N 432.572 4.641 0 1 IJAF COCCN(C)[C@H]1CC[C@@H](NC(=O)c2cc3c(C)nn(C4CCCCC4)c3s2)CC1 114714371 KTPGZSUOWMFVCQ-IYARVYRRSA-N 432.634 4.531 0 1 IJAF O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccc(Cl)nn4)ccn23)c1 116147797 CJCVUUCNWAXQGA-UHFFFAOYSA-N 446.820 4.796 0 1 IJAF O=C(O)CSc1cc(NC(=O)c2ccc(Br)cc2)c2ccccc2c1O 143113564 WGECEUMJFKYEIB-UHFFFAOYSA-N 432.295 4.737 0 1 IJAF CN1C(=O)CCc2ccc(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc43)cc21 144334215 YRYPFIOGKGUZMH-QGZVFWFLSA-N 449.885 4.572 0 1 IJAF CC(C)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1N)CC2 144363748 MVPBXXGIEWWIGW-UHFFFAOYSA-N 442.489 4.945 0 1 IJAF F[C@H]1CCN(CCOCC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C1 146426112 DYRMAJZAVVZVNB-FQEVSTJZSA-N 440.588 4.635 0 1 IJAF CC(C)[C@H](C)C(=O)N1CCC(Oc2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1 167496130 DRJHEGUTUUUQDJ-IBGZPJMESA-N 435.568 4.896 0 1 IJAF CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)[C@H](c2ccc(C(F)(F)F)nc2)NC(=O)N1 222314927 RQFGTQYGSSLMTG-SFHVURJKSA-N 441.438 4.881 0 1 IJAF CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C[C@@H]5CCCC[C@@]54C(C)=O)[C@@H]3CC(=O)[C@@]2(O)C1 253612239 DMAXEADUOQCSHM-IRHAWWJFSA-N 444.612 4.630 0 1 IJAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC(=O)O[C@]3(C)[C@H]1[C@H]2C 256966732 SIDPZFOCVWRMEX-ZHIMBXQYSA-N 446.628 4.699 0 1 IJAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cc(F)ccc5[nH]4)[nH]c23)cc1 586952392 COVBMDDHBWNRSN-UHFFFAOYSA-N 436.468 4.660 0 1 IJAF Cc1c(Br)ccc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c12 586969873 PIHJBVBANBSMJL-UHFFFAOYSA-N 445.298 4.705 0 1 IJAF O=C(Cc1ccc(Cl)cc1)c1nc2c(Br)ncc(Br)c2[nH]1 587070872 IGOVRRYJYCNUNA-UHFFFAOYSA-N 429.499 4.562 0 1 IJAF CC(C)(C)OC(=O)N[C@H](Cc1nc2ccc([C@H](N)N=O)cc2[nH]1)c1cccc(Cl)c1 587072373 VCGNZSCEVHVXAT-VQIMIIECSA-N 429.908 4.749 0 1 IJAF FC(F)(F)c1nn(CCc2nc3c(Br)ccnc3[nH]2)c(C2CC2)c1Cl 587117872 XHIOQNMCTZHSBB-UHFFFAOYSA-N 434.647 4.709 0 1 IJAF Fc1ccc(-c2cn3c(Cc4nc5ccc(Br)nc5[nH]4)csc3n2)cc1 587166407 RTRGKKGXVBANNZ-UHFFFAOYSA-N 428.290 4.827 0 1 IJAF O=c1c(-c2nc3ccc(Br)c(O)c3[nH]2)cn(C2CC2)c2cc(F)c(F)cc12 587171910 VHWYVNNFUPBJKB-UHFFFAOYSA-N 432.224 4.626 0 1 IJAF Oc1nc(NCc2ccccc2)c2nc(CN(Cc3ccccc3)c3ccccc3)nc-2[nH]1 587195025 AYHBGQMIYSMNCX-UHFFFAOYSA-N 436.519 4.829 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CCc3cc(I)ccc31)CC2=O 587466723 BBWMGDZSDPJAEP-FQEVSTJZSA-N 434.273 4.756 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](C(=O)OC)(c1c(Cl)ccc(F)c1Cl)CC2=O 587468000 VYAQSYYFHVDBOO-HXUWFJFHSA-N 427.255 4.824 0 1 IJAF CC(C)(C)OC(=O)N1CC2(CC[C@]3(C2)Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)C1 587597425 VDKTVGHTORSKDR-UQBPGWFLSA-N 437.492 4.514 0 1 IJAF CCCCS(=O)(=O)c1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587607803 NZYKHLFREPXVGZ-ZJSXRUAMSA-N 438.501 4.669 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Cl)cc2)(c2ccn(C)n2)N1 587694819 ANLOAYNOMUMNPD-ODXCJYRJSA-N 434.740 4.801 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/N(C)C)(c2cccc3ncoc23)N1 587739965 IWHFHSFGLBUOTB-HQCXJGOFSA-N 430.321 4.583 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCN(C(=O)OC(C)(C)C)[C@@H]2C)N1 587767984 SHJIYNMBJPHPSO-VFGMZZLHSA-N 427.358 4.737 0 1 IJAF Cc1cc([C@]2(CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)s1 587847060 WCTOPWVABVHPAI-OVWNDWIMSA-N 426.351 4.909 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cc(C(F)(F)F)n(C)n1 587856189 SVLRRDOAVAPPMX-UHFFFAOYSA-N 433.217 4.696 0 1 IJAF CCc1ccc(-c2nc(CN3CCC[C@H](C(=O)NCc4ccccc4OC)C3)c(C)o2)cc1 618007188 QFTREVJGKOFNRD-QHCPKHFHSA-N 447.579 4.749 0 1 IJAF 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CCOC(=O)Cc1ccc2nc(-c3ccc(-c4cc(OC)cc(C(=O)O)c4)c(F)c3)[nH]c2c1 587143368 DSZUFBBFTVRXSB-UHFFFAOYSA-N 448.450 4.848 0 1 IJAF COc1ccc(C(=O)c2ccccc2-c2nc3cc(Br)ncc3[nH]2)cc1F 587144253 KJYHYSQDGWVSCB-UHFFFAOYSA-N 426.245 4.766 0 1 IJAF COc1cncc(N)c1-c1nc2cc(Br)c(OCc3ccccc3)cc2[nH]1 587252831 PFEWNAVCZKCQHQ-UHFFFAOYSA-N 425.286 4.557 0 1 IJAF Cc1c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cnn1-c1ccccn1 587342341 NCUJJXIEEJOZPG-ZCYQVOJMSA-N 429.451 4.695 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(C=O)c2Br)N1 587675717 CTFQTSOWZWINPQ-HUTHGQBESA-N 427.111 4.787 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc3[nH]nc(Br)c3c2)N1 587682662 NACYOJMQFKYIQO-VPTHRUTESA-N 439.126 4.851 0 1 IJAF Cc1cnc(NC(=O)C(C)(C)C)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587744642 SCJAVENWBGFZER-KZULUSFZSA-N 434.353 4.900 0 1 IJAF COc1ccc(CCN2CCC3(CC2)N[C@@H](C)Cc2ccc(F)c(Br)c23)cc1 587769825 QVEUOZISVSLMQW-INIZCTEOSA-N 447.392 4.665 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@@H]3CN(Cc4ccccc4)C[C@H]32)N1 587771279 FVTVPGJOQXTZOT-AWCZTAGVSA-N 429.377 4.860 0 1 IJAF Cc1ccc(-c2noc(C[C@@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)n2)cc1 587797791 UGSOOSPMKNTGJX-LRTDBIEQSA-N 430.321 4.939 0 1 IJAF CCCCOC(=O)C1=C[C@@]2(CC(C)(C)O1)N[C@@H](C)Cc1ccc(F)c(Br)c12 587833740 OUHNHCLKAJCONY-ZSEKCTLFSA-N 440.353 4.744 0 1 IJAF CC(C)CS(=O)(=O)c1cccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587848266 HTZBORDTHSGXCM-XCLFUZPHSA-N 440.378 4.642 0 1 IJAF CCOC(=O)CCC[C@]1(c2ccccc2CN2CC=CC2)NCCc2ccc(F)c(C)c21 962369789 AZRXWOAWLKURKZ-HHHXNRCGSA-N 436.571 4.629 0 1 IJAF COc1ccc2c(c1OC)[C@@](CCN(C)C)(c1ccc(Br)cc1)N(C)[C@H](C)C2 962644594 YYPWDNHVWZMETP-WAIKUNEKSA-N 447.417 4.538 0 1 IJAF CCCC[C@@H](CC)COc1cc(C=O)c(OC)cc1[C@H]1NCCc2nc3ccccn3c21 962996864 PPFBEQSNUQBKTE-IQGLISFBSA-N 435.568 4.986 0 1 IJAF Cc1ccc([C@@]2(c3ccccc3CN3CCC3)NCCc3c(C(=O)O)cccc32)cc1C 963129542 GTXJPPQSHJZUGE-NDEPHWFRSA-N 426.560 4.645 0 1 IJAF COc1ccc2c(c1OC)[C@](C)(c1cnc(-c3ccccc3)s1)NCC21CCOCC1 963195620 ZNVRLBCELVUEOS-DEOSSOPVSA-N 436.577 4.742 0 1 IJAF CNCCc1ccc2c(c1)O[C@@]1(C)C[C@H]2[C@H]2[C@@H](C1)c1cc(CCNC)ccc1OC2(C)C 2356575652 VHFKOCJQBZGQMG-UWYCOITDSA-N 434.624 4.810 0 1 IJAF CC=C(C)C(=O)O[C@@H]1C=C(C)CCC=C(C)C[C@@H]2OC(=O)[C@@](C)(OC(=O)C(C)=CC)[C@@H]21 2356751165 MPNMAUIFXAJHFI-QDMVCWPOSA-N 430.541 4.751 0 1 IJAF COc1ccc2c(c1)[C@@]1(OCCC=C[C@H]1C)C(=O)N2Cc1ccc(Br)cc1 36381899 LBJIXLIUXWZHEQ-IVZQSRNASA-N 428.326 4.812 0 3 IJAF COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=S)cc1[C@H](NC(C)=O)CC2 1617794 OZGKDUJVKQSGJQ-MRXNPFEDSA-N 431.579 4.954 0 1 IJAF biogenic CCN(Cc1cccc(OC)c1)Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1 26992161 YYHXUDXIKZMUCQ-UHFFFAOYSA-N 442.581 4.515 0 1 IJAF CC(C)C[C@H](C(=O)O)c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1 28464147 ZVPYGKXYWAFQAW-KRWDZBQOSA-N 425.510 4.584 0 1 IJAF CC1=NC(C)=C(C(=O)O)[C@@H](c2cccc(C(=O)O)c2)/C1=C(\O)OC/C=C/c1ccccc1 28568124 PJVKDRACEUPJIP-NFTHHAFESA-N 433.460 4.801 0 1 IJAF c1ccc(CO[C@@H]2OC[C@@H](Cc3ccc4c(c3)OCO4)[C@@H]2Cc2ccc3c(c2)OCO3)cc1 36403539 XOAMOIWHAXNEGT-UMTXDNHDSA-N 446.499 4.735 0 1 IJAF O=C(O)c1cccc(-c2cnc(C(=O)[C@H]3Cc4ccc(OCc5ccccc5)cc4C3)o2)n1 71317618 SXUITHQHTKWNKE-IBGZPJMESA-N 440.455 4.612 0 1 IJAF COc1ccc([C@@H]2[C@@H](Cc3cccs3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 71330256 ZWYPIGPVXXEPBX-DENIHFKCSA-N 439.533 4.729 0 1 IJAF COCCNC(=O)c1cnc(N2C[C@@H](C)C[C@@H](C)C2)nc1-c1ccc(-c2ccccc2)cc1 82159757 RMXAJBPOOPTOTC-BGYRXZFFSA-N 444.579 4.669 0 1 IJAF CCCc1nc2c(NCc3ccc(C)cc3)ncnc2n1CCCCOC(=O)C(F)(F)F 82179374 YZXCBGBANHXYMC-UHFFFAOYSA-N 449.477 4.585 0 1 IJAF Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]c(Cl)nc34)n(-c3ccccc3)c(=O)c12 88345856 CVXMSDSLWRSIBG-AWEZNQCLSA-N 430.899 4.792 0 1 IJAF O=C1CCNc2cc[n+](c3ccccc23)CCCCC[n+]2ccc(c3ccccc32)NCC1 96923683 BRBNSKZTOIRFLF-UHFFFAOYSA-P 440.591 4.625 0 1 IJAF CC[C@@H](C)C(=O)C1=C(O)[C@@]2(CC=C(C)C)C[C@H]3C(C)(C)[C@@H](C(C)(C)O)C[C@@]3(C1=O)C2=O 200165722 FXLBSWGFNWQJPP-VSOCBWTASA-N 430.585 4.732 0 1 IJAF in-vitro CC(C)Oc1ccc(C(=O)N2CCN3C(=O)c4ccccc4[C@@]23c2ccc(Cl)cc2)cc1 207124895 DQDHGXLGIAYOFE-SANMLTNESA-N 446.934 4.940 0 1 IJAF N#Cc1ccc(CN2CCC(CNc3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1 221797411 YTJSCMUQLKKKCI-UHFFFAOYSA-N 445.514 4.992 0 1 IJAF Cn1cc(-c2cncc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)no4)c3)n2)cn1 473089546 ROWBUOMRAXGGDO-UHFFFAOYSA-N 433.472 4.599 0 1 IJAF C=Cc1cccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3nc(C)ccc3F)[nH]2)c1 473154484 HZKLJOMOWASAJL-UHFFFAOYSA-N 425.471 4.884 0 1 IJAF O=[S@](CCCc1nc2ccc(Br)cc2[nH]1)c1ccc(Br)cc1 586959782 MGDXBXUNVLJDQR-JOCHJYFZSA-N 442.176 4.828 0 1 IJAF COC(=O)c1ccc(NC(=O)Cc2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)cc1 586997630 UKPKTHRPVWTSGD-UHFFFAOYSA-N 436.467 4.722 0 1 IJAF O=C(NCc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1)c1cc2c(s1)CCC2 587034682 JJXJERUUMQOPFW-UHFFFAOYSA-N 444.276 4.824 0 1 IJAF Cc1ccc2c3c(c4c(nc13)CC[C@](O)(c1ccc3c(c1)OCO3)C4)-c1ccccc1C2=O 587101642 IDFJSEBMBUUDRZ-MUUNZHRXSA-N 435.479 4.860 0 1 IJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H]3C[C@H]3c3cccc(F)c3)[nH]c2c1 587162609 JTAJNRPEUOAZTA-ROUUACIJSA-N 437.496 4.783 0 1 IJAF COC(=O)c1ccc(Oc2ccc3nc(/C=C\C(=O)Nc4ccc(F)cc4)[nH]c3c2)cc1 587167912 ZSPGRGZUBYUAKJ-SEYXRHQNSA-N 431.423 4.933 0 1 IJAF O=C(O)c1ccc([C@@]2(c3cc[nH]c3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587343503 CJURXOBXOOKZKI-BVAGGSTKSA-N 443.430 4.860 0 1 IJAF COC(=O)c1cc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)ccc1OCc1ccccc1 587401884 ZQGNZSSZZYHTQV-AREMUKBSSA-N 431.488 4.823 0 1 IJAF Cn1cc([C@@]2(c3ccc(F)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C=O 587572298 ROTXQAJIWZEDCR-ZEQKJWHPSA-N 443.430 4.588 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)[C@H](c1ccccc1)Nc1ccccc12 587593954 JPLHECZREXDZER-IBGGVINMSA-N 449.462 4.985 0 1 IJAF CN(C)c1ccc(NC(=S)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1 587658394 OVIGIEXHBJTAOZ-UHFFFAOYSA-N 436.487 4.653 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(Cc3cccc(Br)c3C2)N1 587677998 BYDUSPDGNJQPHM-XTZNXHDOSA-N 425.139 4.879 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn3c(Br)cccc3n2)N1 587685010 RUMZACQYXUHRJB-VVVCHXIZSA-N 439.126 4.622 0 1 IJAF COc1ccc([C@]2(C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587708654 CVSGZZBCIBFROQ-MGNBDDOMSA-N 448.254 4.946 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCc3nn(-c4ccccc4)cc32)N1 587758418 IVMMQHNPJDPOPN-RCDICMHDSA-N 426.333 4.888 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](COc2ccc(C(=O)O)cc2)(C2CC2)N1 587797252 VWAYUZOYAKBRIB-GTJPDFRWSA-N 434.305 4.505 0 1 IJAF COc1nc(N2CCCCC2)sc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587852632 MMWPKBFMZSYYBL-BDJLRTHQSA-N 440.382 4.667 0 1 IJAF Brc1ccc(N2CCN(CCN3CCC(Cc4ccccc4)CC3)CC2)cc1 653728079 NDEHHPQHCFLQEI-UHFFFAOYSA-N 442.445 4.526 0 1 IJAF COc1ccc(C[C@@H](OC(=N)O)c2ccc3c(c2OC)C=CC(C)(C)O3)c(F)c1OC 653748857 YQQVKKFGXGKFDA-GOSISDBHSA-N 431.460 4.829 0 1 IJAF Oc1ccc2c(c1)[C@@]13CCN(CC4CC4)[C@@H](C2)[C@@]12CC[C@@H]1[C@H]3[C@@H](CN1c1ccccc1)C2 1772580595 QRVIHLRCMHRVCQ-AHRJMLQOSA-N 426.604 4.976 0 1 IJAF C=CC(=O)N1CCC[C@@H]1Cn1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21 1772650788 FPOYSWVQECMPAT-LJQANCHMSA-N 439.519 4.650 0 1 IJAF COC(=O)c1c([C@@H]2[C@@H](C(C)C)CC[C@]2(C)CC(=O)O)cc(C)c(Br)c1O 2356789982 DZDZOZMMGGPPRN-ADYAMRHXSA-N 427.335 4.880 0 1 IJAF COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccccc1 12480038 FXWUQNLNINRMNL-AZUAARDMSA-N 432.545 4.974 0 3 IJAF CCOC(=O)[C@@H]1[C@H](C)[C@H](C(C)(C)C)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1 95598876 SRUTXTKEGAJHMS-JBJBFBLISA-N 443.609 4.971 0 3 IJAF COc1cc(Br)c(-c2onc(C(C)(C)C)c2C(=O)NC(C)C)cc1OC 775984 IJYPBMBFIVKUOW-UHFFFAOYSA-N 425.323 4.557 0 1 IJAF Cc1sc(C)c2[nH]c([S@@](=O)Cc3cc(OCC(F)(F)C(F)(F)F)ccn3)nc12 13448873 YLHWTZIMDHCCKB-MUUNZHRXSA-N 439.431 4.520 0 1 IJAF CCOCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1C 13827697 DSXMXEUNKNMUCL-UHFFFAOYSA-N 436.556 4.794 0 1 IJAF CCC[C@@H](C[C@H](O)/C=C/[C@@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)c1ccccc1 26984456 IXSFPMUUKFLAKU-SBLXPKJYSA-N 428.569 4.645 0 1 IJAF Cc1nc2ccccc2nc1N1C[C@H]2CN(C(=O)c3ccccc3-c3ccccc3)C[C@@H]2C1 116828289 AUOVDLRSGKHWLH-VXKWHMMOSA-N 434.543 4.814 0 1 IJAF COC1CCC2(CC1)Cc1ccc(Oc3cccc(Cl)c3)cc1[C@]21N=C(N)N(C)O1 140675287 RQFFEBUTFXUCGY-JTPBLVHTSA-N 427.932 4.608 0 1 IJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CCN(C(=O)OCc1ccccc1)C2 144177444 YEUVFMXNKRQESE-UHFFFAOYSA-N 449.478 4.823 0 1 IJAF Cc1cc(-c2cnn(CCCCC(=O)O)c2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144907520 OXPLUFAEHAJNRG-QFIPXVFZSA-N 430.426 4.892 0 1 IJAF Cc1cc2[nH]c([C@@H]3[C@H]4c5cc(Oc6ccnc7c6CCC(=O)N7)ccc5O[C@@H]34)nc2cc1F 150303397 VUZCEFIOTAPEKC-DNVJHFABSA-N 442.450 4.724 0 1 IJAF COC1CCC2(CC1)Cc1ccc(-c3ccc(F)c(Cl)c3)cc1[C@]21N=C(N)N(C)O1 169700341 OVNPMAGYRQDZCZ-JTPBLVHTSA-N 429.923 4.622 0 1 IJAF CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2CCC(C)(C)C)c1 169707082 WCOCGRPGJAUIML-MRXNPFEDSA-N 432.515 4.563 0 1 IJAF CC1(C)CC=C(c2cc(C3(O)C[C@@H]4CC[C@H](C3)O4)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1 201265343 QWLAUQWIAYSSQR-NJEHHLDASA-N 446.551 4.656 0 1 IJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)CC(=O)[C@H](n1cncn1)[C@H]3c1ccccc1 587105211 STOIBANMTZIVTN-HOFKKMOUSA-N 442.478 4.536 0 1 IJAF O=C(COc1ccc(Cl)cc1Cl)c1c(CO)oc2cc(Br)cnc12 587276594 OJZDLGDTZAEEFK-UHFFFAOYSA-N 431.069 4.651 0 1 IJAF CCOc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC(=O)Nc1ccccc1 587390652 PJEVRTJDVAHTLA-QHCPKHFHSA-N 446.503 4.700 0 1 IJAF COc1cc2c3c(c1)O[C@@]1(c4cc(N)ccc4-c4ccc(Br)cc41)[C@@H](C2)C3=O 587416877 HCBQRYWEJOFLBB-CVDCTZTESA-N 434.289 4.712 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1cn(CC(=O)Nc4ccccc4)c4ccccc14)[C@@H](C2)C3=O 587432228 VCSLRZMFHZYSDZ-DCFHFQCYSA-N 438.483 4.777 0 1 IJAF COC(=O)[C@@H](Oc1ccc([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1)c1ccccc1 587438558 GMFDLNACMSGIRJ-UDZXTKBFSA-N 444.483 4.651 0 1 IJAF COC(=O)C(=O)C[C@]1(c2cc(Cl)ccc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3 587501496 AVZVQKBFILJCRW-QHCPKHFHSA-N 447.314 4.865 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1cc(Cl)cc(Cl)c12 587551959 LSRZRTVXJJXNPI-DYESRHJHSA-N 428.227 4.508 0 1 IJAF COC(=O)c1cc([C@]2(C3CCCCC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c[nH]1 587589017 MNQSXRZUXMFWOU-NVQXNPDNSA-N 447.487 4.944 0 1 IJAF CC(C)c1ccc(OCC(=O)n2ncc3ccc(Cl)cc3c2=O)c(Br)c1 587651333 QQZUNHSKWVWSEY-UHFFFAOYSA-N 435.705 4.655 0 1 IJAF CC(=O)OC[C@]1(c2ccc(Cl)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587705584 YVAFFANUILYRDW-JEOXALJRSA-N 426.713 4.583 0 1 IJAF C[C@H]1C[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)[C@@H](C)CN1C(=O)OC(C)(C)C 587758690 DEMFSBUNDZMQBP-HSAVKHBNSA-N 441.385 4.983 0 1 IJAF CCC[C@H](CC1(c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)CCCC1)C(=O)OCc1ccccc1 587781463 KFXOFKUWYJYMRU-MRXNPFEDSA-N 441.963 4.732 0 1 IJAF Cc1c[nH]c(C2(c3[nH]cc(C)c3C)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1C 962714252 OEIBMBFBRZZKJF-GOSISDBHSA-N 449.448 4.625 0 1 IJAF CCN(C)[C@@H](C)[C@@]1(c2ccccc2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962949554 CKKIEPMJAMUGHJ-UUOWRZLLSA-N 432.530 4.941 0 1 IJAF O=C(NC[C@H]1CCCO1)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772599567 MYZVAEHCKZJWBG-VSFZPWCASA-N 439.519 4.781 0 1 IJAF CN(C)[C@H]1CCC[C@H](C(=O)Nc2ccc3[nH][nH]c(=Nc4cccc5ccccc45)c3c2)C1 1857745108 SYRXVDLZFPQOOZ-ICSRJNTNSA-N 427.552 4.941 0 1 IJAF Cc1ccc2nc3n(c(=O)c2c1)-c1cc2ccccc2cc1C(=O)N[C@H]3Cc1ccc(O)cc1 61921335 QLPMMMMMCLBEDC-DEOSSOPVSA-N 447.494 4.580 0 3 IJAF COc1ccc(-c2noc(-c3cccc4ccccc34)c2C(=O)NCC(C)(C)CO)cc1 774234 GFDNICFDDCAYJT-UHFFFAOYSA-N 430.504 4.919 0 1 IJAF CCCCCCC1=NO[C@@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)NCCCN1CCCC1=O 4214324 IADCAFYACFGBSA-DQEYMECFSA-N 441.616 4.953 0 1 IJAF COc1ccc(C(SCCCN2CCC[C@@H](C(=O)O)C2)c2ccc(OC)cc2)cc1 28902755 GWUBUAYMDVHJNS-HXUWFJFHSA-N 429.582 4.713 0 1 IJAF CCCC(CCC)C(=O)OC[C@]1(CO)C/C(=C/c2ccccc2C(F)(F)F)C(=O)O1 40379222 PHMDPHKNKUDUOD-DGJFXRHUSA-N 428.447 4.526 0 1 IJAF Cc1nc2c(s1)N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)[C@H](C1CC1)c1c[nH]nc1-2 45288101 SFJIFYRXCCUSGL-MRXNPFEDSA-N 440.472 4.520 0 1 IJAF Cc1cccc(CSc2nc(O)c(I)c(Cc3ccccc3)n2)c1 49089139 KUABDQARSBPNET-UHFFFAOYSA-N 448.329 4.978 0 1 IJAF Cn1c(-c2noc(C3CCN(C(=O)Nc4ccccc4Cl)CC3)n2)nc2ccccc21 72179464 IQXSYOGKVODARC-UHFFFAOYSA-N 436.903 4.688 0 1 IJAF O=C(NCC1CCCCC1)[C@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1 82085144 JWXDVGDHKXRCHW-LJQANCHMSA-N 431.989 4.765 0 1 IJAF CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2C[C@H](O)[C@@]2(C)C3=C(CC[C@@H]21)COC3=O 85636110 HBZMFBSNLZLYMN-GTNHUFRUSA-N 444.612 4.813 0 1 IJAF biogenic CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(C(C)(C)C)cc12 96908248 YUHLXGUDTIIRKY-UHFFFAOYSA-N 438.616 4.682 0 1 IJAF COc1ccc([C@@H]2CC(=O)C[C@@H](c3ccc(OC)cc3)C23C(=O)Nc2ccccc23)cc1 103235988 YDSZZUOVUPSBHN-ZEQRLZLVSA-N 427.500 4.824 0 1 IJAF COc1cc(-c2nc3n(n2)[C@H](c2ccccc2)C2=C(O)CCCC2=N3)cc(OC)c1OC 103632905 UPNVEFDAQCUFMC-OAQYLSRUSA-N 432.480 4.642 0 1 IJAF COc1ccccc1[C@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169694983 VHKPIPAKRFLIBJ-YADHBBJMSA-N 431.488 4.844 0 1 IJAF COc1ccc2nc(-c3nc4c(Br)ncc(Br)c4[nH]3)sc2c1 587034898 IQJMBJTXPKSODJ-UHFFFAOYSA-N 440.120 4.768 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc3c(c1)OCO3)(c1oc3ccccc3c1N)O2 587389018 HTEAAJBGSXELOL-VWLOTQADSA-N 428.444 4.543 0 1 IJAF CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@]23Oc2cc(OC)cc4c2C(=O)[C@H]3C4)cc1 587455543 OFZIDUODJRHLRG-UIFDUCBYSA-N 442.467 4.597 0 1 IJAF CN(C)CCOc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1Br 587496083 GXTJEZDUNCFHCA-JOCHJYFZSA-N 444.369 4.975 0 1 IJAF O=C(O)c1ccc(-n2cccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587576319 IQTBSQGAVAYBIB-ZJSXRUAMSA-N 427.412 4.584 0 1 IJAF COc1cc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2CC(=O)O)ccc1Cl 587621821 KMJLZAJXCMOEMR-UHFFFAOYSA-N 434.677 4.763 0 1 IJAF COc1cccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1OCC(F)F 587718873 OYDGWFLMNPSIFO-MGNBDDOMSA-N 430.264 4.864 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C\N(C)C)(c2cc(F)cc(F)c2)N1 587727144 ASGAXRQIFUYYAW-AXYNJAANSA-N 425.292 4.720 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(OCCCn3ccnc3)c2)N1 587756206 RJRLTOJNJPPXHC-OYHNWAKOSA-N 444.348 4.877 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(Oc3ncccn3)cc2)N1 587772695 GCLCAXIAWUGMHM-YEJXKQKISA-N 428.305 4.968 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2cccc(C=O)c2)(C2CCOCC2)N1 587837062 ZDMAAJRSOXKTRR-JLCFBVMHSA-N 432.333 4.605 0 1 IJAF COc1ccc2c(c1OC)[C@](C[C@H](C)CC(=O)O)(c1ccc(C)c(C)c1)N(C)[C@H](C)C2 962626619 MOVPHAMALSXVRG-HDNWHIHDSA-N 425.569 4.942 0 1 IJAF CCn1cc(C(=O)C[C@]2(C(F)(F)F)c3ccsc3CCN2Cc2ccco2)c(C)n1 962706462 JJJPALAZQXKTBE-HXUWFJFHSA-N 437.487 4.955 0 1 IJAF Cn1nc(COc2cc(F)cc(F)c2)c2c1CCN(C(=S)Nc1ccc(Cl)cc1)C2 1857595822 ZZPFGHWOGRQIRK-UHFFFAOYSA-N 448.926 4.686 0 1 IJAF COc1ccc(-c2nnc(C[C@@H]3C[C@H](C(C)C)[C@@H](CN4CCC[C@@H]4CO)C=C3C)o2)cc1 2356824230 GTPXXMBUMAAPPC-JVNMPXIPSA-N 439.600 4.599 0 1 IJAF O=C([C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1)N1CCOCC1 768677 YHZLEKPMDVNLQR-UKILVPOCSA-N 446.934 4.958 0 1 IJAF CC(C)CCN1CC(=O)N2C[C@@H](c3ccc(Cl)cc3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2138237 CERDYJKHTQAUCM-RXFWQSSRSA-N 449.982 4.899 0 1 IJAF biogenic O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4049676 WBPXOQWSJHWEAW-AQCTUAEDSA-N 440.543 4.865 0 1 IJAF CCCCCCC1=NO[C@H](c2cccc(OCC)c2)[C@@H]1C(=O)NCCCN1CCCC1 4213003 RXVUZJPAMDVBEQ-DNQXCXABSA-N 429.605 4.701 0 1 IJAF CS(=O)(=O)c1ccc(-c2cnn(Cc3ccccc3)c(=O)c2Sc2ccccc2)cc1 12352450 KDTLJGOHMIZKCT-UHFFFAOYSA-N 448.569 4.513 0 1 IJAF CCOC(=O)[C@@H]1SC([C@@H](C#N)c2ccccn2)=N[C@@]1(c1ccc(C)cc1)C(F)(F)F 13428501 PRBOUMGDWMUWMP-RIFZZMRRSA-N 433.455 4.532 0 1 IJAF COCCCC1=C(C(=O)O)[C@H](c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21 13473466 ILXGDKSIYZRHDA-QHCPKHFHSA-N 426.465 4.601 0 1 IJAF CC(C)c1ncc(C[C@H](C)C(=O)O)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 28569441 LMBSNDOGAQMVLU-NSHDSACASA-N 438.368 4.571 0 1 IJAF COc1ccc2c(c1)nc([S@@](=O)Cc1nc3ccccc3n3cccc13)c1cccn12 28637212 QZWNUHDDSHDORE-WJOKGBTCSA-N 426.501 4.605 0 1 IJAF Cc1cc(C(=O)Nc2cccc(C(=O)c3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)c2)n[nH]1 34036189 JGIPVDJTDAYGGP-PKNBQFBNSA-N 448.486 4.643 0 1 IJAF CC[C@H](C(=O)OC[C@@]1(CO)C/C(=C/c2ccccc2C(F)(F)F)C(=O)O1)c1ccccc1 40896809 GVSHSWWQUQOCMJ-ZOUFMTEGSA-N 448.437 4.504 0 1 IJAF COc1ccc(CCN(C)Cc2coc(-c3ccc(Br)cc3)n2)cc1OC 64508200 OZCQDPXDHOZSPO-UHFFFAOYSA-N 431.330 4.796 0 1 IJAF CCCc1ccc([C@@H](CC(=O)O)Cc2nc3cc(I)ccc3[nH]2)cc1 72118413 BNVUPYDSFDQAMG-OAHLLOKOSA-N 448.304 4.921 0 1 IJAF Cc1ccc(N2CC[C@]3(C2)CN(C(=O)c2cc4cc(F)ccc4[nH]2)c2ccccc23)cn1 73219346 HFQQCQMPMIYINM-SANMLTNESA-N 426.495 4.819 0 1 IJAF CCN(CC)C(=O)c1cccc(NC(=O)Nc2ccc(-c3ccnc4nc[nH]c34)cc2)c1 73280881 ABZRQOXZIBNTTA-UHFFFAOYSA-N 428.496 4.751 0 1 IJAF COc1ccc2c(Oc3ccc(CC(=O)Nc4n[nH]c(C)c4C)c(OC)c3)ccnc2c1 84596758 DBDUMMKYYKJJID-UHFFFAOYSA-N 432.480 4.565 0 1 IJAF CCCN1C(=O)C(Nc2ccc(Br)cc2)=C(C(=O)OCC)[C@@H]1c1ccccc1 84724705 DNNPUGDVKUWVJZ-FQEVSTJZSA-N 443.341 4.672 0 1 IJAF COc1ccccc1[C@H]1c2c(C(C)(C)CO)n[nH]c2C(=O)N1c1ccc(-c2ccco2)cc1 96177222 LMQYOZHEGQIRAZ-QHCPKHFHSA-N 443.503 4.698 0 1 IJAF Nc1c(C(c2ccc(Cl)cc2)c2c(N)c3ccccc3oc2=O)c(=O)oc2ccccc12 96932376 PHNXRLIEHDASOC-UHFFFAOYSA-N 444.874 4.897 0 1 IJAF COc1ccc([C@H]2CC(c3c(O)[nH]c4ccccc4c3=O)=NN2c2ccccc2)cc1OC 96938794 KORDFPJIIZIIPU-OAQYLSRUSA-N 441.487 4.607 0 1 IJAF CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2Br)C2=C(O)CCCC2=N1 103995688 AKRYAFJXPDAHLV-VBKZILBWSA-N 446.341 4.980 0 1 IJAF O=C(O)CCCOc1cc(-c2cccnc2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 143502767 XTOQQNFUWVNSHE-JOCHJYFZSA-N 429.394 4.771 0 1 IJAF COC1CCC2(CC1)Cc1ccc(-c3cc(F)cc(Cl)c3)cc1[C@@]21C=C(N)N(C)C1=O 146792255 OCHBPHCOGAPRRE-LRARRHDQSA-N 440.946 4.788 0 1 IJAF COc1ccc(N(CC2CC2)C(=O)N2CCN(c3ncc(Cl)cc3Cl)CC2)cc1 169341541 VXFSSENNPHFGMY-UHFFFAOYSA-N 435.355 4.556 0 1 IJAF CC(C)Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N(C)C)cc4c3)n2)c1 205650941 OXBXFJOREPQRQK-UHFFFAOYSA-N 437.935 4.576 0 1 IJAF Cc1noc(C)c1-c1cc(C(O)(c2nccs2)c2nccs2)c2nc(C3CC3)[nH]c2c1 219391862 TZQMYCBSCKPPKG-UHFFFAOYSA-N 449.561 4.909 0 1 IJAF CC(=O)O[C@H]1CC[C@@H](C)[C@@]23C[C@@H](C[C@@H](OC(=O)/C=C/c4ccccc4)[C@]12C)C(C)(C)O3 238764879 DQWLBHRONRCNFM-RBWOARGSSA-N 426.553 4.937 0 1 IJAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@H]4CC[C@@H]5C[C@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 255210908 FWCXELAAYFYCSR-WIYYKKMYSA-N 432.645 4.765 0 1 IJAF O=C(O)CC[C@@]1(c2ccc(Cl)s2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587611982 IBFBDKQMYBHHAZ-NQIIRXRSSA-N 430.865 4.829 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(I)c2)N1 587738728 QKXGEYMWSGMAGT-XXFAHNHDSA-N 446.101 4.816 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Cc1ccc(OC)c(OC)c1 587863918 FGZPYWFQZVUBOE-UHFFFAOYSA-N 434.414 4.868 0 1 IJAF O=C(O)[C@H](C[C@@]1(c2ccc(Cl)cc2)c2c(F)cccc2C[C@H]2CCCN21)n1ccnc1 963108692 PJNKYWHIINYDQE-NHCICSSKSA-N 439.918 4.656 0 1 IJAF COc1ccc([C@H]2NCCc3c(OC)ccc(Cl)c32)cc1COc1cccc(C=O)c1 963268998 CUHXQTVJCMDNGF-RUZDIDTESA-N 437.923 4.984 0 1 IJAF Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2ccncc2c1 1772623827 ZQOBGHCKTIESSE-UHFFFAOYSA-N 439.471 4.819 0 1 IJAF O=C(NC[C@H]1CCCC(F)(F)C1)c1c(Cl)ccc2nc(N3CC[C@@H](F)C3)ccc12 1857549314 JWYYLBNLUIBSIN-UONOGXRCSA-N 425.882 4.992 0 1 IJAF CCCCCC=CCC=CC=CC=C[C@H](SCC(=O)C(=O)O)[C@H](O)CCCC(=O)O 2356445616 IBQMGZLNUJDKJY-CTNGQTDRSA-N 438.586 4.553 0 1 IJAF CCCCCCC1=NO[C@H](c2cccc(OCC)c2)[C@H]1C(=O)NC[C@H](O)c1ccccc1 4295417 HGXYZSWOCUJRAI-CCDWMCETSA-N 438.568 4.949 0 1 IJAF CC[C@H]1C(=O)N(CCN(C)C)c2cccc(C(F)(F)F)c2C[C@H]1c1ccc(OC)cc1 13450708 NRBGVEGWNHMORM-MOPGFXCFSA-N 434.502 4.975 0 1 IJAF CC[C@@H](C)c1ncc(CCC(=O)O)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 28569483 LMISZOHBOVWDSZ-LLVKDONJSA-N 438.368 4.715 0 1 IJAF COc1ccc([C@H]2/C=C/CN(C(=O)CC(C)(C)C)CC(=O)N2Cc2ccc(F)cc2)cc1 34961571 HZWZDUFWKILHQC-AWUSRGSFSA-N 438.543 4.739 0 1 IJAF CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccccc2C(F)(F)F)n3C)ccn1 40894611 SPKYRQNKOGIYIX-UHFFFAOYSA-N 441.413 4.883 0 1 IJAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-n2ccc3ccccc32)c2ccccc12 58519989 QOWBMSKVQFFCNY-HXUWFJFHSA-N 447.542 4.925 0 1 IJAF COc1ccc(Oc2nc(NCc3ccc(F)cc3)nc(N3C[C@@H](C)C[C@@H](C)C3)n2)cc1 82066013 JUIOPOXVOLBAKE-CALCHBBNSA-N 437.519 4.906 0 1 IJAF COc1ccc(-c2csc(NCCCC(=O)NCc3ccc(C)cc3)n2)cc1OC 82195710 RDCPWRKXCBMKEK-UHFFFAOYSA-N 425.554 4.644 0 1 IJAF O=C(CCCCCCCCCCCCc1ccc2c(c1)OCO2)[C@@H]1C(=O)CC[C@@H](O)C1=O 85881571 ZPUDKJGXPWYQAX-RCZVLFRGSA-N 444.568 4.727 0 1 IJAF biogenic CO[C@H]1O[C@H](OC)[C@H]2C1=CC[C@H]1C(C)(C)CC[C@@H](OC(=O)/C=C/c3ccc(O)cc3)[C@@]12C 95592006 FZYIOYOCNWGODI-OZZADFGQSA-N 442.552 4.681 0 1 IJAF Cc1ccc(CNC(=O)[C@@H](CCO)N(C)CCC=C(c2ccccc2)c2ccccc2)cc1 96915163 VEPFRORGXQDQSV-MUUNZHRXSA-N 442.603 4.816 0 1 IJAF O=C1N(Cc2ccc(Cl)cc2Cl)c2cccn2S(=O)(=O)N1Cc1ccccc1 96938787 LDSUWFNRCTXZHC-UHFFFAOYSA-N 436.320 4.530 0 1 IJAF CCOC(=O)c1ccc(O[C@H]2CC[C@@H](NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1 101507559 QHYUQXHPYHFNDN-ICWLCKLSSA-N 440.584 4.821 0 1 IJAF Cc1ccc(NC(=O)C2(C(=O)Nc3ccc(-c4cccc5[nH]nc(N)c45)c(F)c3)CC2)cc1 299857113 CNFISYVPPKOYJN-UHFFFAOYSA-N 443.482 4.617 0 1 IJAF Cc1ccc(-c2nc3sc(C)nn3c2COCc2cn(Cc3ccccc3F)nn2)cc1 473249678 XZZTXNUVWPTFEB-UHFFFAOYSA-N 448.527 4.570 0 1 IJAF O=c1ccc2cc(-c3nc4cc(Br)c(OC(F)(F)F)cc4[nH]3)ccc2o1 586918293 NZJNRWIHXIHIRX-UHFFFAOYSA-N 425.160 4.997 0 1 IJAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccc(C)c(C)c4[nH]3)ccc2s1 587032796 AWHYTHIDMUGBOD-UHFFFAOYSA-N 437.521 4.726 0 1 IJAF COc1cc(-c2nc3ccc(OCCN(C)C)cc3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1 587143511 GOXOGENSDWFZTB-UHFFFAOYSA-N 449.482 4.683 0 1 IJAF C[C@]1(CC(=O)Nc2ccc(F)cc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587328692 BWTQJBAFHUOPJK-LADGPHEKSA-N 441.405 4.956 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3c(F)cc(Cl)cc32)[C@@H]1c1ccc(F)cc1 587340759 ZASAYBIEKKRIJU-XMSQKQJNSA-N 427.790 4.530 0 1 IJAF COc1cc2c3c(c1)O[C@](C)(c1c(OC)cccc1OC(=O)c1ccccc1)[C@@H](C2)C3=O 587443856 QABWCURMARMAAN-QYBDOPJKSA-N 430.456 4.586 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1c(OC)cc(OCc4ccccc4)cc1OC)[C@@H](C2)C3=O 587444683 SYBWBLPMXFKVBV-SIBVEZHUSA-N 432.472 4.780 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1cc(Br)c(Br)[nH]1)CC2=O 587459315 OEBKIVXSDLQJIP-AWEZNQCLSA-N 429.108 4.904 0 1 IJAF COc1cccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1OCC(F)F 587718626 OGZOJYPTKLVULX-MLCYQJTMSA-N 430.264 4.864 0 1 IJAF COc1ccc2c(c1)[C@]1(C[C@@](C)(C(=O)O)c3ccc(Br)cc31)N(C(C)C)CC2 962085377 ADIHCBCVECRLPG-PKTZIBPZSA-N 444.369 4.714 0 1 IJAF Cc1cc(OC(F)(F)F)cc([C@@]2(C)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)c1 962674868 WHNHCEQBSFGMHL-GOTSBHOMSA-N 444.453 4.804 0 1 IJAF CCOC(=O)CCCC[C@@]1(C2CC2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963184378 OXVNBUAIYIPEAD-YWZLYKJASA-N 447.881 4.687 0 1 IJAF Cc1c(O)ccc2c1[C@H](c1sc(Sc3ccccc3)nc1Cl)N[C@H](C(=O)O)C2 963467923 HSQVHHIXISWGSF-XJKSGUPXSA-N 432.954 4.650 0 1 IJAF CCC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(=NCc3ccccc3)[nH]1)CCCC2 1857533742 BWUMEZPEXDBZAP-UHFFFAOYSA-N 439.563 4.990 0 1 IJAF COc1ccc(CNC(=O)C[C@@H]2C[C@H](C(C)C)[C@H](CNC(=O)c3ccco3)C=C2C)cc1 2356314112 HZRWGUCFRBNULU-QNWVGRARSA-N 438.568 4.579 0 1 IJAF CC(C)CN1C(=O)C[C@@]2(C(=O)N(C)c3ccc(NC(=O)C(C)(C)C)cc32)[C@H]1c1ccccc1 203470122 OGOGTTITSYCUHQ-KCWPFWIISA-N 447.579 4.515 0 3 IJAF CCCCCCC1=NO[C@@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCc1ccccc1N 4081228 JCZOMKJNAGJKSV-ZEQRLZLVSA-N 439.556 4.616 0 1 IJAF CCCCOC1=C(C(=O)O)[C@@H](c2ccc3c(c2)OCO3)Oc2cccc(OCCC)c21 13473359 MNYWXVVCKDPRDV-JOCHJYFZSA-N 426.465 4.950 0 1 IJAF CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccccc3O)[nH]c(=O)c12 13585168 NUKDMFKMSMVIDV-UHFFFAOYSA-N 449.725 4.928 0 1 IJAF O=C(O)[C@@H]1CCCN(CCOC2(c3ccccc3)c3ccccc3Oc3ccccc32)C1 13737919 RYSSROKKXVCTLY-HXUWFJFHSA-N 429.516 4.897 0 1 IJAF Oc1ccc(-c2ccc(-c3cc(Nc4ccc(CNCC5CC5)nc4)n[nH]3)cc2)c(O)c1 28868366 OFJFSIZAKNEZOE-UHFFFAOYSA-N 427.508 4.793 0 1 IJAF CC(=O)Nc1ccc(OC(=O)Cc2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)cc1 45355746 YEDRBFDVJFLNJB-UHFFFAOYSA-N 429.398 4.951 0 1 IJAF O=C(O)C[C@H](Cc1nc2cc(I)ccc2[nH]1)c1ccc(Cl)cc1 72118570 IFNAFTNELXGANT-NSHDSACASA-N 440.668 4.622 0 1 IJAF N[C@H]1CCC[C@@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1 96177742 KXKQTASFNLOAPU-ZBFHGGJFSA-N 425.454 4.971 0 1 IJAF NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)OCC2CCCC2)c1 96286494 NUNFQVBIMBZSRS-UHFFFAOYSA-N 447.510 4.946 0 1 IJAF O=C(NC(=O)c1c(F)cccc1F)Nc1ccc([C@@H]2CC(c3ccc(F)cc3)=NO2)cc1 103201076 SMSDLWWRSKHWKI-FQEVSTJZSA-N 439.393 4.932 0 1 IJAF CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccccc2Br)C2=C(O)CCCC2=N1 103995693 AKRYAFJXPDAHLV-VLIAUNLRSA-N 446.341 4.980 0 1 IJAF CCCCN(c1cc2ccccc2s1)S(=O)(=O)c1ccc(N2CCOCC2)cc1 115233210 SGJQRAGYPGXHOE-UHFFFAOYSA-N 430.595 4.733 0 1 IJAF CN(C(=O)c1cc2c(CC3CCCCC3)n[nH]c2cc1O)c1ccc(N2CCOCC2)cc1 116961929 KOKOWWUUGWYUOO-UHFFFAOYSA-N 448.567 4.505 0 1 IJAF N[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)ccc(O)c3F)n2)C1 140167618 HQZZLYFXAGRMNB-OLZOCXBDSA-N 442.441 4.504 0 1 IJAF Fc1cc(F)cc(CNc2cccc(-c3cc(N[C@H]4CCCNC4)ncc3Cl)n2)c1 169703696 GVIAXNCAIPTPFV-KRWDZBQOSA-N 429.902 4.851 0 1 IJAF CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccc(C(C)C)cc2)c1 169707285 PYELMKCXKWCGCO-NRFANRHFSA-N 430.552 4.690 0 1 IJAF CCOC(=O)C1=C(c2ccc(OC)cc2)N=C(C)[C@H](C(=O)OCC)[C@H]1/C=C/c1ccccc1 169715072 BSNMFOUDXDQKIK-XZTBAWLQSA-N 447.531 4.953 0 1 IJAF COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CCCc1ccnc(CN=O)c1O)CC2 169728430 JFHHENLZQFVDMA-VWLOTQADSA-N 447.535 4.651 0 1 IJAF C[C@@H]1[C@H](Nc2ncc(C(=O)N3CCCC3)c(-c3ccc(C#N)cc3)n2)C[C@H]2C[C@H]1C2(C)C 299883898 SDORNCWBLWWTHG-ZHODDXKCSA-N 429.568 4.734 0 1 IJAF COc1cc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)ccc1OC[C@@H]1CO1 586990936 IYVBVXIPEGUQGK-HNNXBMFYSA-N 425.440 4.605 0 1 IJAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4cc(C(F)(F)F)cc(Cl)c4[nH]3)cc12 587038373 RXGLDLGWKMBOQE-MRVPVSSYSA-N 441.866 4.983 0 1 IJAF FC(F)(F)Oc1ccc2c(-c3nc4cc(I)ccc4[nH]3)n[nH]c2c1 587126995 JRSMBXUZNCVXPY-UHFFFAOYSA-N 444.154 4.609 0 1 IJAF CCOC(=O)Cc1ccc2nc(-c3ccc(-c4cc(OC)cc(C(=O)O)c4)cc3F)[nH]c2c1 587147641 WLEPBLBOBVNVPX-UHFFFAOYSA-N 448.450 4.848 0 1 IJAF C[C@]1(CCCOc2ccccc2C(N)=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338211 RBLCMQVUJVZZRV-ZEQKJWHPSA-N 449.478 4.607 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1cn(C(=O)OC(C)(C)C)c4cc(OC)ccc14)[C@@H](C2)C3=O 587432607 XHCNCRZBXCBNRZ-GAJHUEQPSA-N 435.476 4.930 0 1 IJAF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5nc6nc(O)nc(O)c6cc5C[C@]4(C)[C@H]3CC[C@]12C 587561972 MWCDHASKACIXPG-UWKFDLIGSA-N 435.568 4.599 0 1 IJAF CCCOc1cccc(Cc2nc3c(Br)cnc(Br)c3[nH]2)c1 587566724 APEGUWVLFBGDKI-UHFFFAOYSA-N 425.124 4.863 0 1 IJAF C[C@]1(c2ccc(NC(=O)NC3CC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576489 HCUODIJPMYUDIU-SQJMNOBHSA-N 430.460 4.553 0 1 IJAF COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(Br)c1 587676003 DOLFHKPWRXQNAF-XYZCENFISA-N 429.127 4.983 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(N)c(Br)c2)N1 587679492 QVNORMVXLLSCLF-VVVCHXIZSA-N 428.143 4.731 0 1 IJAF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1-n1cnc(C)c1 587755052 NYWIAUBFBMBFPJ-QKVFXAPYSA-N 430.321 4.715 0 1 IJAF COc1ccc(-c2cccc([C@@H]3N[C@H](C(=O)O)Cc4cc(OC(F)(F)F)ccc43)c2)cc1 962628851 FZGXEZDOMKFDNO-VXKWHMMOSA-N 443.421 4.949 0 1 IJAF COc1cccc(C(=O)C[C@]2(C(F)F)c3cccc(F)c3CCN2[C@H]2CCSC2)c1 962697049 HOKFWJRTSVZJJX-QMHKHESXSA-N 435.511 4.931 0 1 IJAF Cc1nc(CC(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ccncc34)c2)c(C2CC2)o1 1772587062 INKPXMNNDGBHNU-UHFFFAOYSA-N 443.507 4.598 0 1 IJAF CN1CCN(c2c(NC(=O)c3cccc(-c4ccccn4)c3)cccc2C(F)(F)F)CC1 1772602170 KWIPRDSOZVCDFZ-UHFFFAOYSA-N 440.469 4.772 0 1 IJAF CCc1ccc(-n2cc(C(=O)N3CCCCCC3)c3cc(OC)c(OC)cc3c2=O)cc1 1857761564 OPWHAXGAEWJKBC-UHFFFAOYSA-N 434.536 4.587 0 1 IJAF CC(C)=CCCC(C)=CCCC(C)=CCc1c(O)cc2c(c1OS(=O)(=O)O)CNC2=O 2356328149 PLHZJNAKOHBVNR-UHFFFAOYSA-N 449.569 4.779 0 1 IJAF C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@]5(C)COCN(C)[C@H]5CC[C@@]45C[C@]35CC[C@]12C)N(C)C 2356598133 GGYRCIQGXDJUPI-COQOPGCDSA-N 444.704 4.615 0 1 IJAF COc1ccc(NC(=O)[C@H](C2CC2)n2c(=O)c(-c3ccccc3)nc3ccccc32)cc1 95566749 NIUCVBJREMBXKV-DEOSSOPVSA-N 425.488 4.662 0 3 IJAF Cc1ccc(S[C@@H](C)[C@@](O)(CF)CN(Cc2ccccc2)C(=O)C(F)(F)F)cc1 1658738 FEPXLINFDLCAMN-OXJNMPFZSA-N 429.479 4.767 0 1 IJAF COc1cc2ncnc(Nc3ccc(I)cc3Cl)c2cc1OC 13803342 JFYMXKZGOAIKRE-UHFFFAOYSA-N 441.656 4.649 0 1 IJAF C[C@H](CC(=O)N(C)[C@H](C[C@@H](C)C(Cl)(Cl)Cl)C(=O)O)C(Cl)(Cl)Cl 14769852 HYTMKWWXLHMGOH-BWZBUEFSSA-N 435.990 4.691 0 1 IJAF biogenic CCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1C/C=C/c1cc(N)ccc1OC 28758149 KCAUYVZLUMQIBC-BUUKXYNASA-N 447.583 4.743 0 1 IJAF CO[C@@]1(/C=C/[C@]2(C)CC[C@@H]3[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)O2)OC(=O)C=C1C 34277921 KOQSFTNOGWIFJZ-KUAYCZFLSA-N 432.601 4.930 0 1 IJAF CCC(CC)[C@H](NS(=O)(=O)c1ccc(Cl)s1)c1ccnn1-c1ccc(O)cc1 45283692 BQDDNIBYFOIWPY-IBGZPJMESA-N 439.990 4.749 0 1 IJAF COc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3ncco3)nc2c1 64539396 KGUAJOIDQISJTF-UHFFFAOYSA-N 438.325 4.993 0 1 IJAF Cc1cc(OCC(N)=O)cc(C)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 71340590 JIOZHMIJMZYXOF-UHFFFAOYSA-N 433.291 4.987 0 1 IJAF C[C@]1(CCOC(=O)Cc2ccccc2)Cc2ccccc2CN1C(=O)Cc1ccccc1 72180343 MEWSXKSTHFMAJX-NDEPHWFRSA-N 427.544 4.749 0 1 IJAF CC(=O)NCCNc1ncc(-c2ncc(-c3ccccc3)s2)c(-c2ccccc2F)n1 82176093 JTMMMMYRNUAUJK-UHFFFAOYSA-N 433.512 4.621 0 1 IJAF Cc1ccc(-c2nc3c(NCCc4ccccc4F)ncnc3n2CCc2ccccn2)o1 82180830 ZXOYRQNQZCILTJ-UHFFFAOYSA-N 442.498 4.826 0 1 IJAF O=c1ncn(Cc2ccc(F)c(F)c2)c2ccc(Oc3ncccc3C(F)(F)F)cc12 96923014 TYPBKPOKKFSGLC-UHFFFAOYSA-N 433.336 4.929 0 1 IJAF Cc1cc(=O)[nH]c2cc(NC(=O)c3c(Br)cccc3Br)ccc12 103272928 SWQOAQHKPVBQSU-UHFFFAOYSA-N 436.103 4.614 0 1 IJAF Cc1cc2c(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)ncnc2[nH]1 140533784 BGMKXJZEZDOVJP-UHFFFAOYSA-N 428.496 4.716 0 1 IJAF CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1 255254466 OLHBYIOPPJESPH-CLKKNRCPSA-N 426.553 4.733 0 1 IJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1cc(C)ccc1Cl 261079181 BLAGODCBLNFKPF-IBGZPJMESA-N 442.874 4.804 0 1 IJAF Nc1noc2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12 299863832 LQICNYLQHSBXGI-UHFFFAOYSA-N 448.429 4.713 0 1 IJAF CC[C@H](O)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 299878613 JJODXAMVODQHPR-SONWIMMPSA-N 448.950 4.986 0 1 IJAF CCOc1cc(/C=C\c2nc3cnc(C(F)(F)F)[nH]c-3n2)cc(Br)c1OC 586978408 RAWLNPCSJNMRLV-PLNGDYQASA-N 443.223 4.664 0 1 IJAF Cc1cncc2nc(C[C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)[nH]c12 586996344 KVZRYWFEHWEHEI-MRXNPFEDSA-N 445.361 4.707 0 1 IJAF COc1cc(-c2nc3cc(Br)cnc3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1 587143780 KYOYMQDMLODVGT-UHFFFAOYSA-N 442.244 4.900 0 1 IJAF COc1cc2c3c(c1)O[C@]1(c4cc(C)ccc4Oc4nc(C)c(C(C)=O)cc41)[C@@H](C2)C3=O 587435252 CSRZEHODGXTHEE-AFMDSPMNSA-N 427.456 4.707 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(-c3ccc(S(C)(=O)=O)cc3)nc1)CC2=O 587489820 WANSJEORXNNRBK-QHCPKHFHSA-N 437.517 4.517 0 1 IJAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(OC)c1OC(F)F 587554314 HVAXXLKVPSXQIO-RXVVDRJESA-N 444.386 4.714 0 1 IJAF Cc1c([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cnn1-c1ccc(F)cc1 587568062 COBDEZKJQCVHHF-RCZVLFRGSA-N 430.435 4.902 0 1 IJAF CN1CCC([C@]2(c3ccccc3F)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587568878 OTWMTEYPOSRZAL-JYFHCDHNSA-N 433.479 4.730 0 1 IJAF C[C@]1(c2ccc(NC(=O)NC3CC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576487 HCUODIJPMYUDIU-PXDATVDWSA-N 430.460 4.553 0 1 IJAF CC(C)(C)OC(=O)N[C@H]1CC[C@H]([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587577192 JNFDRFAPRVWWGB-JAVNYVMFSA-N 439.508 4.806 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CCC(C(=O)O)(c1ccccc1)CC2 587610545 QGFMZGHZZUFUCI-PMWKKSSLSA-N 430.456 4.689 0 1 IJAF Cc1nn(C[C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)c1Br 587677827 JDGKREKHBYCURO-HUTHGQBESA-N 445.174 4.614 0 1 IJAF COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1cc(C)cn1 587761481 USUFXTIBCAJYOY-PEBXRYMYSA-N 444.348 4.774 0 1 IJAF O=c1c(Br)c[nH]cc1-n1c(OCc2ccccc2)cc(-c2ccccc2)c1O 587942378 WZSRGYSCFYCYLC-UHFFFAOYSA-N 437.293 4.880 0 1 IJAF Cn1cc([C@]2(c3ccccc3F)c3cccc(F)c3CCN2[C@@H]2CCSC2)cc1C=O 962704383 KTKZUPXSAAQQAS-IQGLISFBSA-N 438.543 4.771 0 1 IJAF CC(C)(C)[C@]1(c2ccsc2N)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962928540 YVWROMSSUBQLBJ-GBXCKJPGSA-N 438.549 4.717 0 1 IJAF COc1cc([C@@H]2N[C@H](C)Cc3c(OC)ccc(OC)c32)ccc1OCc1cccs1 963603993 CVOQHSQQLVKDNM-MYYSRTQBSA-N 425.550 4.977 0 1 IJAF O=C(OCCOCCOCCO)c1ccc(-c2[nH]c3ccccc3c2-c2ccccc2)cc1 1857610706 FOGLYHXRLHVPDR-UHFFFAOYSA-N 445.515 4.684 0 1 IJAF Cc1ccc(-n2nc(-c3ccccc3)cc2Cn2cnc3c(N4CCCC4)ncnc32)cc1 1857766250 DDWJTFHEGJPSSK-UHFFFAOYSA-N 435.535 4.636 0 1 IJAF C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl 1776161 MZXYUFLEOVSFJN-ZDUSSCGKSA-N 443.883 4.932 0 3 IJAF CCCCCCC1=NO[C@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4215437 LRFIBFOQIKUTGA-OEMFJLHTSA-N 427.589 4.561 0 1 IJAF C[C@@H]1CN(c2ncccc2C(F)(F)F)CCN1C(=O)Nc1ccc(C(F)(F)F)cc1 13611992 SLZAAONIJRKRLZ-GFCCVEGCSA-N 432.368 4.862 0 1 IJAF CCCCc1c(Oc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)nc2ccccc2[n+]1[O-] 13832522 SRAFLNLMKHUVQK-UHFFFAOYSA-N 438.491 4.850 0 1 IJAF COc1ccc(/C=C/C(=O)Nc2ccc(-c3nc4cc(CC(=O)O)ccc4o3)cc2F)cc1 28523854 CAIQGAPXVLFPGD-VZUCSPMQSA-N 446.434 4.922 0 1 IJAF [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@@H]1c1ccc(C#N)cc1[S@@](C)=O 144177217 SMRWXARBIWIECD-KKIUXKEOSA-N 444.438 4.736 0 1 IJAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCc4cccnc4)cc3)oc2c1 204175682 BQUMDTVVGPWIIT-QGZVFWFLSA-N 426.476 4.719 0 1 IJAF CC(=O)N[C@H](Cc1nc2cc(C(F)(F)F)c(F)cc2[nH]1)c1ccc(Br)cc1 586983999 BLBIWWTUPUBLNF-CQSZACIVSA-N 444.226 4.903 0 1 IJAF Cc1ccc([C@@]2(c3nccn3C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587336841 AVMACGRCJIBFTB-ZEQKJWHPSA-N 428.463 4.876 0 1 IJAF C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587347982 WACRZIVWLIIVAR-DIUWLVJMSA-N 441.499 4.906 0 1 IJAF COP(=O)(C[C@]1(COc2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3)OC 587532870 QHMITNQKYNCUKR-HSZRJFAPSA-N 430.437 4.834 0 1 IJAF O=C(O)CC[C@@]1(c2ccc(Cl)s2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587611983 IBFBDKQMYBHHAZ-RXVVDRJESA-N 430.865 4.829 0 1 IJAF O=c1c2cc(Cl)ccc2cnn1C(=S)Nc1ccc(Br)c(Cl)c1 587654844 OFUUFGCEUYNJGU-UHFFFAOYSA-N 429.126 4.711 0 1 IJAF CCOc1ccc(-c2nn(-c3ccc(OC)c(F)c3)c(=O)c3ccccc23)cc1OCC 587671280 MUYSNWMGFXMVJH-UHFFFAOYSA-N 434.467 4.998 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2ccc(O)cc2)(C(F)(F)F)N1 587706770 RCWBBOZODJKEKC-YPMLDQLKSA-N 446.238 4.859 0 1 IJAF COc1ccccc1[C@@]1(c2ccccn2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587775085 YVMMQBLFGHRLNW-FPTDNZKUSA-N 427.317 4.818 0 1 IJAF COc1ccccc1[C@@H]1CC(=O)C[C@@]2(C1)N[C@H](C)Cc1cc(Br)c(F)cc12 587809421 QIPMMKKFFJLLPD-DZKLMBRESA-N 432.333 4.863 0 1 IJAF Cc1cc([C@@]2(CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)s1 587847056 WCTOPWVABVHPAI-APBUJDDRSA-N 426.351 4.909 0 1 IJAF CCO/C(O)=C1\C(C)=NC(=S)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1 617980977 CBAZSOZAUXOKCS-IAMBOQNYSA-N 448.548 4.744 0 1 IJAF CCOC(=O)[C@H](CC)Cc1ccc(C(=O)NCc2ccc(F)cc2C(F)(F)F)cc1 653805762 HPFASYIOEYOIPX-OAHLLOKOSA-N 425.422 4.906 0 1 IJAF COc1ccc([C@@H]2NCCc3ccc(F)c(C)c32)cc1CSc1ncccc1C(=O)O 962371094 GIQNMVRJWMQJTN-QFIPXVFZSA-N 438.524 4.763 0 1 IJAF COc1cccc([C@]2(c3cccc(F)c3)c3ccsc3CCN2Cc2cccn2C)n1 962399449 PVLDUQPRTSUAPK-VWLOTQADSA-N 433.552 4.980 0 1 IJAF CCCSc1nc(N2CCOCC2)c2nc(-c3ccccc3)n(Cc3ccccc3)c2n1 1857556143 HFXCPOXMAHFZQJ-UHFFFAOYSA-N 445.592 4.880 0 1 IJAF O=C(N=c1[nH]n(Cc2ccc(C(F)(F)F)cc2)c2ccccc12)c1csc(Cl)n1 1857577550 FELGZLRYEKKEHJ-UHFFFAOYSA-N 436.846 4.888 0 1 IJAF CC1=C[C@H](CN2CCC(O)CC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 2356681432 UPFNCZPGMWEOFK-NNMXDRDESA-N 427.564 4.730 0 1 IJAF CCOc1ccccc1C1=NO[C@@H](c2ccsc2)[C@H]1C(=O)NCc1ccccc1OC 771714 VHZHDKMGBOYGHI-GMAHTHKFSA-N 436.533 4.564 0 1 IJAF Oc1nc2ccc(N3CCC(Cc4ccccc4)CC3)nc2nc1Cc1ccc(F)cc1 4048879 YFXUNIJNYMIGFN-UHFFFAOYSA-N 428.511 4.919 0 1 IJAF COc1cc(/C=C/c2ccc3ccccc3n2)cc(Br)c1OCC(=O)N(C)C 12534701 CVFXFFLRZALKQQ-CSKARUKUSA-N 441.325 4.643 0 1 IJAF CC(=O)N1[C@@H]2C=C(CN3CCC(Nc4ccc5cccc(Cl)c5n4)CC3)C[C@H]1CCC2 29129497 LTLQBTWXVNYQCH-FCHUYYIVSA-N 439.003 4.864 0 1 IJAF Cc1cc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1NS(C)(=O)=O 31109605 SIFLWMRNXNCLES-UHFFFAOYSA-N 440.365 4.656 0 1 IJAF COc1ccc([C@@H]2/C=C/CN(Cc3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1 36388499 XNPGXORRLFJLCC-ZWDKTXKMSA-N 430.523 4.976 0 1 IJAF C[C@H](CC(=O)OC[C@]1(CO)C/C(=C/c2ccccc2C(F)(F)F)C(=O)O1)CC(C)(C)C 40874376 XQXQQBOUXDFWOM-CDCSOVCHSA-N 442.474 4.772 0 1 IJAF CCCn1[nH]c(=O)c2cc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)ccc21 59049516 OUMKAVGLHVITRR-UHFFFAOYSA-N 430.386 4.666 0 1 IJAF O=C(O)C1CN(Cc2csc(-c3noc(-c4ccc(Oc5ccccc5)cc4)n3)c2)C1 73258525 JIKNJWSBMCSIFA-UHFFFAOYSA-N 433.489 4.774 0 1 IJAF COc1cc2nc(N3CCSCC3)nc(NCc3cccc4ccccc34)c2cc1OC 82119591 AMVPZQFUVIXENX-UHFFFAOYSA-N 446.576 4.966 0 1 IJAF COCCn1c(-c2cccc(OC(F)(F)F)c2)nc2c(NCc3ccccc3)ncnc21 82178300 IIAPJRUYSSPVRK-UHFFFAOYSA-N 443.429 4.650 0 1 IJAF CCN(CC)C[C@H](O)CN(Cc1ccc(Cl)cc1)Cc1cc2ccccc2nc1OC 96939079 MSXITZFHBUNLBP-QHCPKHFHSA-N 442.003 4.602 0 1 IJAF O=C(CSc1nc2nncc-2c(O)n1-c1ccc(Cl)cc1)c1ccc(Cl)cc1 103951919 OFKXQQFMFJTMOI-UHFFFAOYSA-N 431.304 4.755 0 1 IJAF CC(C)(C)OC(=O)Nc1ccc(NC(=O)c2ccc3nc(N4CCCC4)sc3c2)cn1 169304123 CSMIACHZQYVZAC-UHFFFAOYSA-N 439.541 4.891 0 1 IJAF COc1cc(-c2nc(N3CCC[C@H](C(F)(F)F)C3)n(C(C)C)n2)ccc1-n1cnc(C)c1 299826116 XNKHIBYSODZCIY-KRWDZBQOSA-N 448.493 4.807 0 1 IJAF CC(C)COc1cc2nc(/C=C\S(=O)(=O)c3ccccc3)[nH]c2cc1Br 586926794 QGRMLXMHNJQEPO-HJWRWDBZSA-N 435.343 4.805 0 1 IJAF Cc1cc(F)c2[nH]c(CSc3nc4ccccc4nc3N3C[C@@H](C)O[C@H](C)C3)nc2c1 586968504 PCMANDMTDMQIKE-HUUCEWRRSA-N 437.544 4.860 0 1 IJAF Brc1ccc(NCCc2nc3ccc(I)cc3[nH]2)cc1 586995726 NGUNOCMSCYTBNB-UHFFFAOYSA-N 442.098 4.585 0 1 IJAF Cc1csc([C@](O)(Cc2nc3ccc(SC(F)(F)F)cc3[nH]2)C(F)(F)F)n1 587093539 GEOREJCGRAGZER-CYBMUJFWSA-N 427.395 4.932 0 1 IJAF CCOc1ccccc1[C@@](N)(c1nc2cc(Br)cc(F)c2[nH]1)C(F)(F)F 587093900 ZRHKETPRJZRVQS-MRXNPFEDSA-N 432.215 4.628 0 1 IJAF O=C(O)c1cc(Br)cc2[nH]c(-c3ccc(CNCc4ccco4)cc3)nc12 587231913 HVAXBWAVGVPKOS-UHFFFAOYSA-N 426.270 4.573 0 1 IJAF CC(C)(C)OC(=O)N1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587336990 AZNRLIACDJEBGS-HXUWFJFHSA-N 427.472 4.660 0 1 IJAF CC1=C[C@]2(CC(=O)N1Cc1ccccc1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587340463 HVIXAQFJIJOBNG-AHKZPQOWSA-N 443.474 4.965 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(OCCCOc3ccc(C=O)cc3)cc1)O2 587400918 SLJLJGYPQMTUNY-RUZDIDTESA-N 431.488 4.944 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccc(F)cc1)[C@H]1CC[C@@H](C(=O)O)C1 587568522 DULQOTRNASQKMP-LOAIRLIHSA-N 448.446 4.889 0 1 IJAF CC(C)CS(=O)(=O)c1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587606699 IVEIBNPEUSKKTM-XUZZJYLKSA-N 438.501 4.525 0 1 IJAF COc1ccc([C@@]2(CC(=O)C(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587723898 YMPDTWLPMSVSRT-PRWKNARSSA-N 442.275 4.599 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCN(c3ccc(F)c(F)c3)CC2)N1 587726194 VYJVMGWGFQNYLO-GFCCVEGCSA-N 425.292 4.896 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(C(=O)OC(C)(C)C)CC2(C)C)N1 587762614 UDCIIOLAUOBGMK-ASSNKEHSSA-N 441.385 4.985 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CCN(c3nc4ccccc4o3)CC2)N1 587768225 LSNDRVQWZIRQRX-ZDUSSCGKSA-N 430.321 4.759 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@@H]2CCN(C(=O)OC(C)(C)C)C2)N1 587777219 ZSBUVJJWBXVSHS-HKMRUAMVSA-N 427.358 4.595 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1-c1ncnc2c1[nH]c1cc(OC)c(OC)cc12 587872621 ONSOWXUASWVEMY-UHFFFAOYSA-N 433.443 4.519 0 1 IJAF C[C@@H](O)[C@]1(c2c[nH]c3ccccc23)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961778771 RQFCCPQYNPVJSC-XGCWNURASA-N 447.579 4.944 0 1 IJAF CCOC(=O)CCCC[C@@]1(c2ccc(OC)cc2OC)NCCc2cc(C)c(F)cc21 962380242 WTFMDZHOTXCEQG-VWLOTQADSA-N 429.532 4.664 0 1 IJAF C[C@@]1(c2cnc3[nH]cnc(Cl)c2-3)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962646917 VKMIYWFYFGCSHD-CLOONOSVSA-N 429.955 4.573 0 1 IJAF Cc1cccc(-c2nn(CC(=O)Nc3cccc(F)c3)cc2-c2ccc3nsnc3c2)n1 1857569881 UOIRIVMNHZLVFS-UHFFFAOYSA-N 444.495 4.703 0 1 IJAF Cc1ccc(OCC[C@H](O)CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)cc1 1857748956 UHZNZGTWJIZDBS-QFIPXVFZSA-N 442.003 4.772 0 1 IJAF CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4c(C)cc(C)cc4C)cccn23)cn1 1911578568 OEXLCPRFKUOTKK-UHFFFAOYSA-N 428.536 4.959 0 1 IJAF CC(C)c1ccc(C(=O)N2CCC[C@H](c3cc(C(=O)NCc4ccccc4)no3)C2)cc1 61929844 OVQKAISDDICPRR-QFIPXVFZSA-N 431.536 4.748 0 3 IJAF O=C(NCCOc1ccccc1)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(Cl)cc1F 4051757 IFGSZADYJPJFTJ-JTHBVZDNSA-N 438.886 4.766 0 1 IJAF Cc1ccc2nc(Cl)c(C[C@@H]3CC(c4ccccc4)=NN3C(=O)CCC(=O)O)cc2c1 11852667 RRVMDPLSWSGWFM-LJQANCHMSA-N 435.911 4.609 0 1 IJAF CCOC(=O)c1cccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)c1 13473985 CUTZXEYKAIJABC-UHFFFAOYSA-N 427.407 4.714 0 1 IJAF CN(C)C[C@H](O)COc1ccc(Nc2cc(Nc3cc(Cl)ccc3Cl)ncn2)cc1 13537901 QNIZBMDMEQUCHR-INIZCTEOSA-N 448.354 4.572 0 1 IJAF COc1ccccc1N1CCN(CCCC[C@@H]2CCCN2C(=O)C2CCCCC2)CC1 28819994 KVMZOTTULOREGX-HSZRJFAPSA-N 427.633 4.559 0 1 IJAF O=C(O)Cn1cnc2c(NC3CCCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21 66066281 QVVCDJZVDWVKIV-UHFFFAOYSA-N 448.571 4.925 0 1 IJAF O=C(Nc1ccc(-c2ccnc3nc[nH]c23)cc1)Nc1cccc(C(=O)NC2CCCC2)c1 73258741 YBIKJBVQOXSYEV-UHFFFAOYSA-N 440.507 4.941 0 1 IJAF COCCC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1 95587671 IDMVTOZYZLLLTD-QGZVFWFLSA-N 427.508 4.649 0 1 IJAF CCCC[C@H]1OC(=O)c2cc(NC(=O)c3cccc(OCCCCO[N+](=O)[O-])c3)ccc21 95605578 MBHIWYVFACTBSM-OAQYLSRUSA-N 442.468 4.708 0 1 IJAF Oc1nc(-c2ccc(F)cc2)c(CCN2CCN(c3ccc(Cl)cc3Cl)CC2)o1 95613663 PHJFBGVYGJCAGI-UHFFFAOYSA-N 436.314 4.858 0 1 IJAF O=C(c1ccc(Cl)cc1)N1CCC(Oc2ccc3c(c2)CCN(C2CCC2)CC3)CC1 103244688 VJJJIWZBFPZTLC-UHFFFAOYSA-N 438.999 4.977 0 1 IJAF COc1ccccc1[C@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1 169695024 VHEMYVJLGFHTCK-YADHBBJMSA-N 431.488 4.844 0 1 IJAF COC1CCC2(CC1)Cc1ccc(-c3cccc(C(F)(F)F)c3)cc1[C@]21N=C(N)N(C)O1 169700347 SKTFCNUADRUXNU-ZUEZHPSSSA-N 445.485 4.848 0 1 IJAF CCC1C[C@H]2C(=O)[C@H](C1)[C@H](c1ccc(OC)c(OC)c1)N[C@H]2c1ccc(OC)c(OC)c1 195521146 WKYUVQWNAQPXMN-WHBJXLRSSA-N 439.552 4.728 0 1 IJAF COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C/c2ccc(Cl)cc2)cc1 205824179 UDUQDDHIYCFJRU-UDWIEESQSA-N 447.878 4.803 0 1 IJAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3c(C)cnc(Cl)c3[nH]1)C(=O)OC2 586916279 XLCJKZBLRUBCPB-WZUFQYTHSA-N 441.915 4.734 0 1 IJAF N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2cc(Cl)c(Cl)nc2[nH]1 587001683 HAIFSIJBUFIIAD-NSHDSACASA-N 425.117 4.751 0 1 IJAF Cc1cnc(Cl)c2nc(-c3cc(Br)cn(Cc4ccccc4)c3=O)[nH]c12 587006672 NEFMUSPBPAOIBD-UHFFFAOYSA-N 429.705 4.559 0 1 IJAF COc1cc(OC)c2[nH]c([C@@H](C)S/C=C3/NC(=O)c4c(sc(C)c4C)N3)nc2c1 587030194 ASQAOGITCGIHBX-SHLUWWQESA-N 430.555 4.707 0 1 IJAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2ccc(F)cc2[nH]1 587222071 XYIARBBGUWNGNU-SFHVURJKSA-N 427.476 4.791 0 1 IJAF COc1ccccc1N1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587345455 PNYKXANRZGNNHF-DEOSSOPVSA-N 433.479 4.938 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2c(n(C)c3ccccc23)CC[C@@H]1Cn1ccnc1C 587388975 COXXPXYJYCBSOT-DNOBIOAJSA-N 440.547 4.697 0 1 IJAF COc1cc2c3c(c1)O[C@](/C=C(/C)N(C)C)(c1ccc(Br)cc1)[C@@H](C2)C3=O 587417062 IAPILEWINFZCII-VGMVOQPZSA-N 428.326 4.566 0 1 IJAF COc1cc2c3c(c1)O[C@](c1cccc(Br)c1)(C1CCOCC1)[C@@H](C2)C3=O 587418321 OQHQKXIEXGWUFU-AVRDEDQJSA-N 429.310 4.527 0 1 IJAF Cn1c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)nc(Br)c1Br 587497184 LDXKBRSKGNEINP-ZDUSSCGKSA-N 440.135 4.530 0 1 IJAF O=N[C@@H](C(=O)Nc1cccnc1)[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587508755 BJZPIWWMUUEWOZ-AZGAKELHSA-N 441.487 4.595 0 1 IJAF COc1cc(Br)cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587540079 KGFCJBXUVPHWFX-NQIIRXRSSA-N 427.250 4.866 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(F)c(O)c(Br)c1 587559366 WNORTWNASKIPOO-JXFKEZNVSA-N 431.213 4.702 0 1 IJAF CC(C)NC(=O)Nc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587574510 XBUCQXAFVWQORW-SQJMNOBHSA-N 432.476 4.799 0 1 IJAF CC(C)(C)OC(=O)N1CCCC2(CCC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587585071 CHKZPAQEKOUHNV-FQEVSTJZSA-N 439.508 4.904 0 1 IJAF C[C@]1(c2ccc(OCCCC(=O)O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587593428 DEAKUIWFRIAZRP-RCZVLFRGSA-N 434.444 4.513 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCCN(C(=O)Oc1ccccc1)CC2 587598695 YCAWYEURCUNLST-GJZUVCINSA-N 445.471 4.778 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](C(=O)Cc2cccc(Br)c2)N1 587683305 WLSTZTIVPNBTRB-XTZNXHDOSA-N 441.138 4.738 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2ccncc2)(C(F)(F)F)N1 587701163 BYUAKPMOIPQFFK-BTDLBPIBSA-N 431.227 4.548 0 1 IJAF Cc1ccc(-n2nnc([C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)c2C)cc1 587755601 BBCAKEWGTXDGFK-LRTDBIEQSA-N 429.337 4.583 0 1 IJAF COC(=O)c1ccnc([C@@H]2CCCC[C@]23N[C@@H](C)Cc2ccc(F)c(Br)c23)c1 587774599 WWWIFFVDPBAMQT-ODIUBACGSA-N 447.348 4.857 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)[C@@H]2c1ccncc1 587778619 NLBFYTHARCBTTR-YQBXISBOSA-N 437.312 4.741 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2cccc(C=O)c2)(C2CCOCC2)N1 587832820 DALKJAOYFPMGRD-RCDICMHDSA-N 432.333 4.605 0 1 IJAF CNC(=O)c1cc(Oc2ccc3nc(NC(=O)c4ccc(Cl)cc4)sc3c2)ccn1 653853953 JROPHWMBGDHFHJ-UHFFFAOYSA-N 438.896 4.749 0 1 IJAF CCOC(=O)CCCC[C@]1(c2ccccc2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962769612 SMFSARWWLHPHQD-NZQKXSOJSA-N 433.470 4.699 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]21CC[C@H]2[C@@H](CCCN2C(=O)OC(C)(C)C)C1 963614929 ZUZXGKQYWZRICB-BCGYLUKHSA-N 430.589 4.633 0 1 IJAF Cc1cccc2c1[C@@H](COCc1ccccc1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963852268 CBBRBYXDAOZLFA-NHCUHLMSSA-N 425.525 4.889 0 1 IJAF 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Cc1ccc(CNC(=O)[C@@H](CCO)NCCCC(c2ccccc2)c2ccccc2)cc1 96915183 IMMJZNNHCPCRRW-HHHXNRCGSA-N 430.592 4.564 0 1 IJAF COCCCNC(=O)c1cnc(N[C@H]2C[C@H]3C[C@H]([C@H]2C)C3(C)C)nc1-c1ccccc1F 105177524 KXXWHQXYWNBNOC-HQEOYTPBSA-N 440.563 4.532 0 1 IJAF CCOc1ccc(N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cn1 208842909 KNJVKNXKMLRURB-DQEYMECFSA-N 445.523 4.678 0 1 IJAF CC(=O)O[C@H]1C=C(C)[C@H](COc2ccc3ccc(=O)oc3c2)[C@@]2(C)CCC(=O)C(C)(C)[C@H]12 238752576 MMKKYADEWAIUBF-YKNOVDGGSA-N 438.520 4.691 0 1 IJAF Cc1cc(Cl)cc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c12 587169720 IPYWBJHEOAHXGP-FQEVSTJZSA-N 429.904 4.732 0 1 IJAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2c(Cl)ccnc2[nH]1 587218771 LETPOWNAKDOQEL-INIZCTEOSA-N 444.919 4.701 0 1 IJAF CC(=O)N1CC[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccc(F)cc2C1 587335144 NXZZVPRLVDUTMY-RSXGOPAZSA-N 449.453 4.677 0 1 IJAF O=C(O)/C=C/C1=COc2ccccc2[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587356429 JVAZYRHCIDOCKC-AUXFUHIHSA-N 444.414 4.703 0 1 IJAF 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CC(C)[C@H](C)[C@H](O)[C@H]1O[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@]1(C)O 2356795397 LYUCRTXGPSLVRS-NWWHIDQJSA-N 446.672 4.708 0 1 IJAF COc1ccc(NC(=O)C[C@H]2C(=O)N(C3CCCCC3)C[C@@H]2c2ccc(OC)cc2)cc1 61923610 OPSAUBCJGBJXKL-DNQXCXABSA-N 436.552 4.607 0 3 IJAF O=C(NCc1ccc(F)cc1)c1cc([C@@H]2CCCCN2C(=O)CCCc2ccccc2)on1 61926277 UWYMNRQWXYYDSW-QHCPKHFHSA-N 449.526 4.820 0 3 IJAF CCCCCNC(=O)[C@@H](C1CC1)n1c(=O)c(-c2cc3ccccc3[nH]2)nc2ccccc21 95568072 ICCZNCSGBITDGK-XMMPIXPASA-N 428.536 4.802 0 3 IJAF N[C@H](COc1cncc(-c2cc3c(Cl)n[nH]c3cn2)c1)Cc1cccc(C(F)(F)F)c1 14961808 WHPGUDAVAIYVRR-HNNXBMFYSA-N 447.848 4.641 0 1 IJAF C[C@H](CC(=O)OC[C@@]1(CO)C/C(=C/c2cccc(C(F)(F)F)c2)C(=O)O1)CC(C)(C)C 40401712 BXISOVMQIGEZCL-KWXPJKNRSA-N 442.474 4.772 0 1 IJAF O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(C(F)(F)P(=O)(O)O)cc1 49020944 KBJXRDRSJYXVAN-UHFFFAOYSA-N 429.665 4.838 0 1 IJAF CCCCc1ccc(-c2csc(N[C@H](CCSC)C(=O)NC[C@@H]3CCCO3)n2)cc1 82194493 WVDNZAFNOPZBRC-VQTJNVASSA-N 447.670 4.982 0 1 IJAF CCCCC(=O)N1CCC2(CC1)CCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)C2 96285163 MISZTPRYLXZBCN-UHFFFAOYSA-N 427.467 4.622 0 1 IJAF Cc1ccccc1N1CCc2nc(-c3c(C)cccc3C)nc(N(C)CC(C)(C)O)c2C1 146373898 OTKJTRMOFUBVJE-UHFFFAOYSA-N 430.596 4.839 0 1 IJAF COc1cc2c3cnc(Nc4ccc5c(n4)CCNC5)nc3n([C@H]3CC[C@H](C)CC3)c2cn1 169700163 BSWDAWSAVMWHIA-WOVMCDHWSA-N 443.555 4.524 0 1 IJAF COc1cc(F)cc(N(CCCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204147746 NKJIZRCNNJXSHH-UHFFFAOYSA-N 448.546 4.704 0 1 IJAF CCc1cnc(-n2nc(OCCOCc3ccccc3)c(Cc3ccccc3)c2C)nc1 299854804 AKASHDCHTWUJRP-UHFFFAOYSA-N 428.536 4.720 0 1 IJAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2cc(Cl)c(Cl)cc2[nH]1 586945458 FVHCEFHRNMAIDX-UHFFFAOYSA-N 428.322 4.670 0 1 IJAF Brc1ccc(COc2ccccc2-c2nc3ccc(-n4cnnn4)cc3[nH]2)cc1 586999311 YUIJMUADEMYKAE-UHFFFAOYSA-N 447.296 4.547 0 1 IJAF Cc1onc(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)c1COc1ccccc1Cl 587063715 SUAFTEXJUQTFKB-UHFFFAOYSA-N 437.931 4.511 0 1 IJAF CC1=C(c2ccc3[nH]c(-c4noc(C)c4COc4ccc(Cl)cc4)nc3c2)NNC(=O)C1 587078149 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4.807 0 1 IJAF COc1ccc([C@H]2[C@H](C(=O)N3CCCC3)c3ccccc3C(=O)N2C2CCCCC2)cc1 618004798 HHRHSSQIRJTIIO-RPBOFIJWSA-N 432.564 4.931 0 1 IJAF COc1cc2c(cc1OC)[C@@]1(CCCOc3cc(Br)ccc31)N(C)[C@H](C)C2 962626662 FYYXNJOIOZQQHE-PEBXRYMYSA-N 432.358 4.759 0 1 IJAF C[C@@]1(c2ccc(OCc3ccccc3)c3nc(O)ccc23)NCCc2c(C(=O)O)cccc21 963134984 VDEKXIWHNMITRO-HHHXNRCGSA-N 440.499 4.627 0 1 IJAF COc1cc(O)ccc1-c1nnc(-c2ccc(-c3nnc(-c4ccccn4)s3)cc2)o1 1857564055 SECRGQKLEPKGKK-UHFFFAOYSA-N 429.461 4.698 0 1 IJAF Cc1ccc(NC(=O)C[C@H](CCC(N)=O)c2nnc(CCCC(C)C)n2C2CC2)c(C)c1 1857592079 DJYUUGKGFUWXQC-IBGZPJMESA-N 439.604 4.586 0 1 IJAF COC(=O)c1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@@H](CNCc4ccccn4)C=C3C)[nH]c2c1 2356481879 CPFXLWMILRUXGE-QZNHQXDQSA-N 446.595 4.931 0 1 IJAF O=C(NCc1cccnc1)c1cc([C@@H]2CCCCN2C(=O)c2ccc3ccccc3c2)on1 61908560 VRLNKFWPPPWJGE-QHCPKHFHSA-N 440.503 4.520 0 3 IJAF C[C@H](N)C(=O)N1CCC[C@@H]1P(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 1543429 DAXVHMWEFWACMY-UGSOOPFHSA-N 443.267 4.940 0 1 IJAF CCCCNC(=O)c1c(C(C)(C)C)noc1-c1cc(OC)c(OC)cc1Br 2483356 QTZARJMFORUOPU-UHFFFAOYSA-N 439.350 4.949 0 1 IJAF Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(COc1ccc(/C=C3/SC(=O)NC3=O)cc1)O2 3802393 KHWHTBDGXPHZMC-VKNPPUGMSA-N 439.533 4.804 0 1 IJAF CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1nc(C)ccc1C(=O)O 13832841 ZJSMWZXSSHENTD-UHFFFAOYSA-N 442.523 4.742 0 1 IJAF CCCCCC(=O)c1ccc(OCc2cccc(NC(=O)CCC(=O)OC)c2)cc1OC 26392807 BKIUXVNODWIVQD-UHFFFAOYSA-N 441.524 4.929 0 1 IJAF Cc1nc2c(Cl)cc(Cl)cn2c(=O)c1CCN1CCc2oc3ccccc3c2C1 27856891 AKZOIEBLVQLVTR-UHFFFAOYSA-N 428.319 4.657 0 1 IJAF CCN(CC)c1ccc(NC(=O)[C@]2(C(=O)NCCC(C)C)CCc3ccccc3C2)cc1 28350795 DXWIFVKXTXDEED-HHHXNRCGSA-N 435.612 4.809 0 1 IJAF CC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2cc(CN(C)C)ccc21 28952215 XWSRHRBDGWJGRE-UHFFFAOYSA-N 433.600 4.890 0 1 IJAF COc1ccc2c(c1)c1c(n2C)CCC[C@@H]1CNC(=O)c1ccc(OC(F)(F)F)cc1 29040699 WFOZZHQRAQTUTE-OAHLLOKOSA-N 432.442 4.935 0 1 IJAF CC[C@H]1CN(C(=O)c2cc3ccccc3o2)CC(=O)N1Cc1cccc(C(F)(F)F)c1 43023063 NGFKCWKFEQBOMP-SFHVURJKSA-N 430.426 4.715 0 1 IJAF COc1ccc([C@@H]2ON=C(c3ccc(C4=NO[C@H](c5ccc(OC)cc5)O4)cc3)O2)cc1 48998885 RSJUVIQBXCXTMO-PSWAGMNNSA-N 432.432 4.518 0 1 IJAF CCCC[C@@H](CC)CNc1nc(NCCCn2ccnc2)nc2cc(OC)c(OC)cc12 82128247 ODDGLDWEXWSFJF-GOSISDBHSA-N 440.592 4.974 0 1 IJAF CCC[C@H](C)OCCOCCOCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2 84652559 SQQXWXMRLOVGSM-GQNOPWSUSA-N 438.653 4.663 0 1 IJAF CCCCNC(=O)c1cc(NC(=O)CN2CCCC2)ccc1Oc1ccc(Cl)cc1 84707120 APXUGGKPLLHMSD-UHFFFAOYSA-N 429.948 4.697 0 1 IJAF CO[C@]12C(=O)c3cc(CC=C(C)C)c(O)cc3O[C@H]1Oc1cc(CC=C(C)C)c(O)cc12 85999738 KVQIPCTVVHPXEU-IZZNHLLZSA-N 436.504 4.951 0 1 IJAF biogenic CCOc1ccccc1C(=O)N[C@@H]1CCN(CCOc2cccc(-c3ccccc3)c2)C1 95573157 NQDBGYUMMABVHZ-HSZRJFAPSA-N 430.548 4.635 0 1 IJAF CCC(=O)[C@@H]1[C@@H](c2ccc3cc(I)ccc3c2)C[C@H]2CC[C@H]1N2C 100882947 HPOGLTQFYAJYLV-ANTGDGSKSA-N 433.333 4.990 0 1 IJAF Cc1ncccc1Oc1ncnc(OC2C[C@@H]3CC[C@@H](C2)N3C(=O)O[C@@H](C)C2CC2)c1C 101417580 FDSDOZCPFJXOEY-WDSOQIARSA-N 438.528 4.590 0 1 IJAF O=C(NCC1CC1)c1ccc(OCc2c(-c3ccc(F)cc3)noc2C(F)(F)F)nc1 140068335 WUBUSFSWBGFPLO-UHFFFAOYSA-N 435.377 4.613 0 1 IJAF C#CCn1c2ccccc2c2ccnc(CN(CCCCN)[C@@H]3CCCc4cccnc43)c21 149486899 LWLCPNMLRWYQTO-AREMUKBSSA-N 437.591 4.836 0 1 IJAF O=C(c1ccccc1-c1cccs1)N1C[C@@H]2CN(c3cnc4ccccc4n3)C[C@@H]2C1 167052985 FRDFTQRXBJJJEU-HDICACEKSA-N 426.545 4.567 0 1 IJAF CC[S@@](=O)(Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1)=NC#N 206895561 QEYANDLEJXFZFA-WJOKGBTCSA-N 443.479 4.643 0 1 IJAF Cc1ccc(C(=O)Nc2cccc(CN3CCC(C(=O)NC4CCCCC4)CC3)c2)cc1 210677848 LLOHWUKQZBQPJW-UHFFFAOYSA-N 433.596 4.908 0 1 IJAF O=C1C[C@@H](Cc2nc3cccc(OC(F)(F)F)c3[nH]2)c2c(Br)cccc2O1 587001929 BAEGXPUQJUNYIZ-SECBINFHSA-N 441.203 4.859 0 1 IJAF COC(=O)C1=C(C)NC(C)=C(c2nc3ccnc(O)c3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587057610 VRQPWLCQRWISDK-INIZCTEOSA-N 445.306 4.535 0 1 IJAF O=C(COc1ccccc1-c1nc2cc(-n3cccn3)c(F)cc2[nH]1)Nc1ccccc1F 587154863 TZZMLCNHZDPLGZ-UHFFFAOYSA-N 445.429 4.711 0 1 IJAF O=C1Oc2ccccc2C(=O)[C@@H]1[C@@H](c1ccccc1)[C@H](O)c1cc2c3c(cccc3n1)CC2 587216865 OZWZBFGRKYQXDL-CMTIAEDTSA-N 435.479 4.569 0 1 IJAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2ccc(Cl)nc2[nH]1 587220185 QICPJCGNULKJPX-INIZCTEOSA-N 444.919 4.701 0 1 IJAF COc1cc(-c2nc3ccc(SC(F)(F)F)cc3[nH]2)ccc1OCC(=O)NC(C)C 587223789 NRHKHLHKQXUCKW-UHFFFAOYSA-N 439.459 4.754 0 1 IJAF CCOC(=O)CNc1ccc(-c2nc3cc(Oc4ccc(C(=O)OC)cc4)ccc3[nH]2)cc1 587225452 RDZLYKOIBBEKCR-UHFFFAOYSA-N 445.475 4.784 0 1 IJAF COC(=O)c1ccc2[nH]cc([C@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2c1 587589726 QHMVTBVPEWIAPZ-OFVILXPXSA-N 429.428 4.537 0 1 IJAF Cc1cc(=O)oc2cc(OC[C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)ccc12 587613963 ZROZCPIEHKGANF-JYFHCDHNSA-N 444.439 4.606 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C(=O)c2ccccc2Br)N1 587679648 RHWRMTANICMEQP-JDNHERCYSA-N 427.111 4.809 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn3cc(Br)ccc3n2)N1 587683949 PSGZXLMYORVPPL-HUTHGQBESA-N 439.126 4.622 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](Cc2ccc(Cl)c(Cl)c2)(C(=O)O)N1 587692216 GAFBOPYGLKLLHV-NIVTXAMTSA-N 447.131 4.952 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(Cc3ccccc3)CC2(F)F)N1 587719157 KPYOWELTIZHKLI-JLTOFOAXSA-N 439.319 4.859 0 1 IJAF CCOC(=O)c1cc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)nc1C 587769378 NIOFHBJINQQEHM-WSVYEEACSA-N 435.337 4.574 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H]3CC[C@H](C2)N3C(=O)OC(C)(C)C)N1 587776627 XLBVCWGDHNQERZ-XLJMECGKSA-N 439.369 4.880 0 1 IJAF O=C(O)c1cc(Br)cc2nc(-c3cc(OCc4ccccc4)ccc3O)[nH]c12 587782258 KVARMTXTSVFWJC-UHFFFAOYSA-N 439.265 4.975 0 1 IJAF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OC(=O)C(C)C 587804120 AZKNWKLHBRPXDL-FKIZINRSSA-N 436.321 4.782 0 1 IJAF O=C(OCc1ccccc1)N1C=C[C@]2(CC1)c1cccc(F)c1CCN2[C@H]1CCSC1 962712203 QNWYGRSOEUYIPJ-CPJSRVTESA-N 438.568 4.941 0 1 IJAF COc1ccc([C@@]2(c3ccccc3Cl)N[C@H](C(=O)O)Cc3cc(F)ccc32)c(C)c1 962898972 PJUGTYLXCPFIHQ-LADGPHEKSA-N 425.887 4.687 0 1 IJAF Clc1ccc([C@@]2(c3ccc(CN4CCC4)cc3)NCCc3nc4ccccn4c32)cc1 962986628 JINDYXBKJNZKSY-AREMUKBSSA-N 428.967 4.631 0 1 IJAF CCn1c(=O)cc(C2CCN(C)CC2)c2cc(C(=O)N(C)c3ccc(C)c(F)c3)ccc21 1857557454 KBSCOUMFWZIUOR-UHFFFAOYSA-N 435.543 4.555 0 1 IJAF CSc1ccc2sc(-c3c(NC(=O)CCNC(C)C)sc4c3CCNC4)nc2c1 1857583011 ADOAYUUFULYPDD-UHFFFAOYSA-N 446.667 4.719 0 1 IJAF Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(F)c[n+]3[O-])cc(-c3ncccc3F)c2)nc1 1857756163 GCGAEJHRBZQARI-MRXNPFEDSA-N 446.457 4.522 0 1 IJAF CC1=C[C@H](CNC(=O)CCC(=O)O)[C@H](C(C)C)C[C@H]1Cc1nc2ccc(Cl)cc2[nH]1 2356286102 QVGXRFCFGYCBLY-JZXOWHBKSA-N 431.964 4.594 0 1 IJAF CC1=C[C@H](CNC(=O)NC2CCCCC2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1cccnc1 2356319166 JTTPSRQRBBOCDL-ZDXQCDESSA-N 440.632 4.574 0 1 IJAF C[C@H]([C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=C[C@H]4C(C)(C)[C@@H](N(C)C)CC[C@@]45C[C@]35CC[C@]12C)N(C)C=O 2356515168 DCCCMFUGYVCZEK-UQJRBBTLSA-N 442.688 4.579 0 1 IJAF CC1=CCCC(C)=CC[C@H](C(C)(C)O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2O)CCC(C)=CCC1 2356733480 YRMNOGCLIIGQEI-OBRABORZSA-N 436.633 4.809 0 1 IJAF Fc1cccc(-c2ccc3c(c2)CN(C(=S)NCCc2ccccc2)Cc2cnnn2-3)c1 72138119 JBXUEBMCBDDNQZ-UHFFFAOYSA-N 443.551 4.506 0 3 IJAF CCNCc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1 3828082 FUSNKWRBHQIYAO-ACCUITESSA-N 434.902 4.853 0 1 IJAF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)N(C)C 4294959 IZUQSLVMCWDUJT-MOPGFXCFSA-N 441.366 4.568 0 1 IJAF CC(=O)c1ccc(-c2cc(NS(=O)(=O)c3ccc(C)cc3C)c(C(=O)O)s2)s1 16051918 CMHHNHDPPWDNAH-UHFFFAOYSA-N 435.548 4.795 0 1 IJAF in-vivo CCN(Cc1ccc(C)cc1)Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1 26993200 OKHRWBVXVXXGLN-UHFFFAOYSA-N 426.582 4.814 0 1 IJAF O=C(O)c1ccc2c(c1)[C@@H](SCCNC(=O)C1CCCCC1)c1ccccc1CO2 27077972 SORLXTQYFSLING-QFIPXVFZSA-N 425.550 4.796 0 1 IJAF O=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)c(F)cc1n2O 27082784 XZEPRJXQYBESHB-JTQLQIEISA-N 425.765 4.963 0 1 IJAF O=C(CC(CC(=O)c1ccc(F)cc1)c1cccc(-n2cnnn2)c1)c1ccc(F)cc1 27643861 MNWWVDWOUSTMBA-UHFFFAOYSA-N 432.430 4.570 0 1 IJAF CCCCc1nn(C(C)C)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 28246113 ZBMOLBHPULFNNN-UHFFFAOYSA-N 444.539 4.943 0 1 IJAF COc1ccc(N2Cc3nc(C)c(CN)c(-c4ccc(Cl)cc4Cl)c3C2=O)cc1 34804229 IKUISOBQXBKHEE-UHFFFAOYSA-N 428.319 4.992 0 1 IJAF CC(C)(C)OC(=O)C1=C(N2CCCC2)[C@@H]2c3ccccc3S[C@@]12C(=O)OC(C)(C)C 40764001 GRPTXKXXBXTROF-BXKMTCNYSA-N 429.582 4.662 0 1 IJAF O=C(Nc1ccc2[nH]c(-c3ccccc3)nc2c1)c1cc(-c2ccc3c(c2)OCCO3)n[nH]1 45189423 ORHDYKFCZWGHHA-UHFFFAOYSA-N 437.459 4.644 0 1 IJAF CC(C)N1CNc2c(NCc3ccc4ccccc4c3)nc(N3CCCC[C@@H]3CCO)nc21 70719303 MBUHXUDAYCMUFV-JOCHJYFZSA-N 446.599 4.581 0 1 IJAF CN1c2ccc(-c3ccccc3)cc2[C@H]2[C@H](CCN2C(=O)Nc2ccccc2F)[C@H]1CO 95877525 XRAYVJPNGWLQEO-UKDVSSAZSA-N 431.511 4.899 0 1 IJAF COc1cc(/C=C/C(=O)N2CCC[C@H](n3c(C)cc4ccccc43)C2)cc(OC)c1OC 169348267 SNNMFPPQRBWNDA-VIOKTNGOSA-N 434.536 4.852 0 1 IJAF Cc1onc(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)c1COc1ccc(Cl)cc1 587075470 JBICWOQIOOYIOL-UHFFFAOYSA-N 437.931 4.511 0 1 IJAF Cc1csc([C@@](O)(Cc2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)C(F)(F)F)n1 587092837 ATARUUWQBDAAKF-ZDUSSCGKSA-N 445.772 4.872 0 1 IJAF COc1cc(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)nn1-c1ccccc1F 587156443 NTFIJJWHTSCTCU-UHFFFAOYSA-N 427.308 4.612 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(Cl)cn1)(c1c(N)sc3c1CCC3)O2 587415966 ZNKSBKIMBZNGHE-JOCHJYFZSA-N 425.941 4.667 0 1 IJAF COC(=O)c1ccc(COc2ccccc2[C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587441574 FTWQOVUXJDCDIO-NLFFAJNJSA-N 430.456 4.550 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12[C@H]1CC[C@@H]2CN(Cc2ccccc2)C1 587598607 XJTPNZZFFIUNMH-SHYROUOXSA-N 427.500 4.635 0 1 IJAF COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OC(F)F 587722766 ZQCOTQOKNGCSTP-VVVCHXIZSA-N 446.263 4.830 0 1 IJAF COc1ccc2cc([C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)c(=O)oc2c1 587839725 GMMPSZGKAGVUSE-WIUDPPPLSA-N 432.289 4.501 0 1 IJAF c1cncc(-c2ccc3c(N4CCN(Cc5noc(C6CCCC6)n5)CC4)ccnc3c2)c1 1857563708 BEMVTAUWPSQTAU-UHFFFAOYSA-N 440.551 4.660 0 1 IJAF CC1(C)O[C@@]2([C@@H]3CC[C@H](Cc4ccccc4)[C@@H](CC4=CN[C](N)C=C4)C3)CC[C@H]1[C@@H](N)C2 2356852388 FNHNXLMJBQQMFI-ZVYUPBGZSA-N 434.648 4.818 0 1 IJAF COc1cc(CN2CCC3(CC2)C[C@H]3C(=O)Nc2ccc3sc(C)nc3c2)ccc1F 11872378 HHFXDXMYGSIQJW-SFHVURJKSA-N 439.556 4.993 0 1 IJAF O=C(N[C@@H]1N=C(c2ccccc2F)c2ccccc2NC1=O)c1cc2cc(Cl)ccc2[nH]1 13601717 NVGAHZIIMBGMBF-QFIPXVFZSA-N 446.869 4.506 0 1 IJAF CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCCC3)nn12 13979411 IETVRBGXAAGBAA-UHFFFAOYSA-N 449.551 4.907 0 1 IJAF C[C@H]1[C@H]2Cc3cc(I)c(O)cc3[C@]1(C)CCN2Cc1ccccc1 36126840 QNODZGKKBDKGDM-UQIDSAAFSA-N 433.333 4.721 0 1 IJAF O=c1c2[nH]c(-c3cccs3)nc2n(CC2CCCCC2)c(=O)n1CC1CCCCC1 45358596 RMHDSQSPTKYFJL-UHFFFAOYSA-N 426.586 4.775 0 1 IJAF CCOc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1 71317712 LGONVZQOLZIGOK-UHFFFAOYSA-N 439.459 4.840 0 1 IJAF COc1cc(CC[C@H](O)CC(=O)[C@H](CCC(C)C)Cc2ccc(O)c(OC)c2)ccc1O 85632499 OAXKBHYKWDVCBD-RTWAWAEBSA-N 444.568 4.663 0 1 IJAF biogenic,in-vitro C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC=C2c1cncc(NS(C)(=O)=O)c1 141040157 QIWPLLTUSIFGPZ-ABVATSDPSA-N 442.625 4.770 0 1 IJAF Cc1nn(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2F)c(C)c1CC(=O)O 168928957 GTPPEAKYHPGJCZ-UHFFFAOYSA-N 431.467 4.720 0 1 IJAF CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@H]2OC[C@@]2(CCCCCc2ccccc2)C[C@H]3[C@H]1C5 169290597 IBJLEVYKQDSTSE-VOCIWFSCSA-N 445.603 4.859 0 1 IJAF CCS(=O)(=O)Nc1ccc2c(c1)[C@@H](NC(=O)Nc1cccc(Cl)c1)CC(C)(C)O2 169340025 ZJQUKZQJVCZACU-KRWDZBQOSA-N 437.949 4.526 0 1 IJAF CCOc1cc(F)ccc1-c1nc(Nc2cc(F)cc(C[S@](C)(=N)=O)c2)ncc1F 206899642 XOTQSFMYDHXIOI-SSEXGKCCSA-N 436.459 4.880 0 1 IJAF O=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(ncn2-c2ccccn2)[C@@H]1CF 218359877 XLSLTIYEVGLQTH-HNNXBMFYSA-N 438.812 4.649 0 1 IJAF CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@]1(C)C[C@@H]2[C@H](C1)[C@H](O)C[C@@H]1[C@H]2C1(C)C 257560453 UYWXWYBEHLAUEW-FRNAZMBESA-N 444.568 4.627 0 1 IJAF endogenous,in-man C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@H](C)c1ccc(F)cc1 299874887 CBPRSZDEGVKQKX-KZVRRFQSSA-N 430.564 4.536 0 1 IJAF Fc1cc2[nH]c(CSc3nnc(-c4ccc5c(c4)OCO5)o3)nc2cc1C(F)(F)F 586970036 SMMHEZBLNJUHGT-UHFFFAOYSA-N 438.362 4.792 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3cc(F)c(Cl)cc32)[C@H]1c1ccc(F)cc1 587339478 WAUFLQORPVOWOS-UGKGYDQZSA-N 427.790 4.530 0 1 IJAF COC(=O)c1cc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)ccc1OCc1ccccc1 587401886 ZQGNZSSZZYHTQV-SANMLTNESA-N 431.488 4.823 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2C(=O)c2c1cc(O)c(C)c2O 587484055 RILWMXGYIGZHFA-AREMUKBSSA-N 430.456 4.518 0 1 IJAF CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@@H]4[C@H]3CC[C@]12C 587560336 AFEDFNUGTNJLCT-WBRDNSPKSA-N 449.551 4.550 0 1 IJAF CCCOc1ccc([C@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587594709 HSDAXHLFSXUBLU-BVAGGSTKSA-N 448.471 4.903 0 1 IJAF CCn1cc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2N2CCOCC2)cn1 587627665 HOMDXMZDCFNQNF-UHFFFAOYSA-N 432.368 4.926 0 1 IJAF COC(=O)C[C@]1(c2ccc(Cl)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587696222 DOKHFSAZLMKBGF-NSPYISDASA-N 426.713 4.583 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1cc(Cl)c(Cl)cc12 587701594 VHXLCEXWMUDVNN-SKLCBMLGSA-N 430.104 4.625 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(C(=O)c3ccccc3F)cn2C)N1 587726848 LLODJLCJFBMNKI-GTJPDFRWSA-N 445.307 4.920 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC=C2I)N1 587735030 UOJAREFSAHEYQS-PSLIRLAXSA-N 436.106 4.821 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCc2ccccc2)([C@H]2CCCNC2)N1 587795066 NGECRJJUACYKAV-ICPLQIHGSA-N 431.393 4.950 0 1 IJAF COC(=O)C[C@@]1(c2c(C)cc(C)cc2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587810028 SPWBWLPKYLFWNX-QRQCRPRQSA-N 434.349 4.854 0 1 IJAF COc1cc2c(cc1OC)[C@](C)(c1ccc(F)c(F)c1Br)N(C)[C@H](C)C2 962618142 CYGMPFNCVDBKAK-GIPWTMENSA-N 426.301 4.884 0 1 IJAF COc1ccc(OC)c([C@@]2(c3ccc(C)nc3)c3c(ccc(OC)c3OC)C[C@H](C)N2C)c1 962634371 UBBQEIOOALXNAQ-MYUZEXMDSA-N 448.563 4.593 0 1 IJAF CCn1ncc([C@]2(C(F)(F)F)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c1C 962962798 VBMIYAOEWWGXDL-LJQANCHMSA-N 447.423 4.688 0 1 IJAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@H](c2ccn(CC3CCCCC3)n2)N1 963201924 UBBGHOFDSXCRMV-RBUKOAKNSA-N 441.881 4.824 0 1 IJAF CCOC(=O)C[C@@]1(c2ccc(OCC)c(Cl)c2)NCCc2c(OC)ccc(Cl)c21 963259104 RKDRIVXMKFCNKU-QFIPXVFZSA-N 438.351 4.743 0 1 IJAF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@]2(O)[C@@H]3C(=O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C 2356324202 HYGBHWPLEUKJIK-QUVHQXKTSA-N 446.672 4.899 0 1 IJAF COc1cc(Nc2nccc3[nH]c(-c4ccc(C(=O)N(C)C)cc4)cc23)cc(OC)c1OC 82078351 FRMNXKYIANAHPU-UHFFFAOYSA-N 446.507 4.701 0 3 IJAF NC(=O)N(O)Cc1cccc(OCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)c1 600942 DORXJKHGDODBBK-UHFFFAOYSA-N 437.443 4.720 0 1 IJAF CC(C)c1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4055410 OPPUTETXJACVDD-JTOYRKQZSA-N 440.971 4.975 0 1 IJAF CCCCCCC1=NO[C@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)NCCN(CC)CC 4213539 MYSJKUUNTATQGH-NHCUHLMSSA-N 425.976 4.951 0 1 IJAF CCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1Cc1ccc(S(N)(=O)=O)cc1 27997098 DKFPOPWNCFYEIU-UHFFFAOYSA-N 443.592 4.956 0 1 IJAF CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@H]1CCc2c(cccc2OC)C1 28767010 HJJWUVFFECFTCW-NRFANRHFSA-N 441.568 4.529 0 1 IJAF CC(=O)O[C@H]1C[C@@H]2[C@@](C)(C3=C1COC3=O)[C@H](O)C[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C 33835435 LOCDSBKFSVHNIV-XPSVZDKBSA-N 444.612 4.811 0 1 IJAF C[C@H](COCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)C[C@H](O)C34CC4)CCC[C@@]21C 38791739 LOSKYZGBNAKNFL-VJBDWGOASA-N 432.645 4.775 0 1 IJAF O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1F 40974040 ZQKYUYORIGHALD-UHFFFAOYSA-N 447.348 4.845 0 1 IJAF COc1ccc(-n2c(C)nnc2-c2cnc(Oc3ccc(Cl)cc3Cl)cn2)cn1 43076306 ZXTYVJMQUUGAGW-UHFFFAOYSA-N 429.267 4.535 0 1 IJAF CC(=O)S[C@@H]1CC2=CC(=O)[C@@H]3C[C@@H]3[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@H]12 44247182 ZPVMZOPEIQIRIH-QITXHYGFSA-N 440.605 4.564 0 1 IJAF CCO[C@@]12Cc3c(oc4ccccc34)[C@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5 49031876 WGBLEWOROOAZNK-HLJLCZKJSA-N 443.543 4.882 0 1 IJAF CC(=O)n1cc(-c2cccc(C(F)(F)F)c2)nc1-c1cccc(CN2CCOCC2)c1 66259912 GODCOWOFXDZXGO-UHFFFAOYSA-N 429.442 4.728 0 1 IJAF CC(=O)O[C@@]1(C)c2ccccc2-c2c1c(-n1ccnc1)nc1ccc(Br)cc21 72108503 UPLVBVSRIQRXQN-QFIPXVFZSA-N 434.293 4.990 0 1 IJAF CN(CCc1ccccc1)C[C@H](O)COc1ccccc1C(=O)CCc1ccc(F)cc1 73166503 AKZDWEOYICVNIR-DEOSSOPVSA-N 435.539 4.555 0 1 IJAF Cc1cc(F)ccc1-n1nc(C(F)(F)F)cc1-c1cc(Cl)c2c(c1)NC(=O)CO2 73197628 WDYCDBMOJVBUFD-UHFFFAOYSA-N 425.769 4.990 0 1 IJAF NC1CCC(Cn2nc(-c3ccccc3)c3cnc(NCCc4ccccc4)nc32)CC1 84710148 QJLMOARFSPIREY-UHFFFAOYSA-N 426.568 4.665 0 1 IJAF OC[C@H]1[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]2CN(CCC(F)(F)F)CCCCN12 95873882 UJWYROFULXWHSG-VABKMULXSA-N 436.493 4.670 0 1 IJAF CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2coc3ccc(C)cc3c2=O)C2=C(O)CCCC2=N1 101471931 NCODQBRTUJNSGU-QMHKHESXSA-N 449.503 4.632 0 1 IJAF Cc1ncccc1Oc1ncnc(O[C@H]2C[C@@H]3CC[C@H](C2)N3C(=O)OC(C)(C)C)c1C 103228753 YKEGUYTXACKXKS-BCDXTJNWSA-N 426.517 4.590 0 1 IJAF CN1Cc2ccc(NC(=O)N[C@@H]3CC(C)(C)Oc4c3ccc(F)c4Cl)cc2NC1=O 143605699 IGGNKNGMPOKAHR-MRXNPFEDSA-N 432.883 4.880 0 1 IJAF O=C(O)c1ccc(-n2cc(CSc3ncncc3-c3cccc4ccccc34)nn2)cc1 219766634 FVTYZWPEUDHTRC-UHFFFAOYSA-N 439.500 4.868 0 1 IJAF C[C@@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CC[C@@H](CO)CO2 257499258 NZQMLFKQRZBSPM-TYEZVCFBSA-N 430.629 4.686 0 1 IJAF COc1ccc2c(c1)c(CCN1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1Cl 299858771 GWVWYFGGDPKPQG-UHFFFAOYSA-N 447.362 4.828 0 1 IJAF CC1=CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4CCN(c5cccc(Cl)c5)CC4)[C@@H]3C=C12 503949170 FDNWYOKGMVYWCS-PLRSXRBSSA-N 426.988 4.696 0 1 IJAF biogenic CC(C)=CCOc1ccc2c(C)c(Cc3nc4ccc([C@H](N)N=O)cc4[nH]3)c(=O)oc2c1C 586918315 PADYXEQFIXAUKD-XMMPIXPASA-N 446.507 4.946 0 1 IJAF O=C(O)CSc1ncccc1-c1nc2cc(Br)c(C(F)(F)F)cc2[nH]1 586967449 XSRFQABVBCAGPN-UHFFFAOYSA-N 432.221 4.583 0 1 IJAF Cc1oc2nc(Br)nn2c1-c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587100986 BUMTUZDGIKXTJH-UHFFFAOYSA-N 431.249 4.820 0 1 IJAF CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335519 HKNUCNFFBBELDZ-QSKKYXRJSA-N 439.483 4.658 0 1 IJAF CCOC(=O)C[C@@]1(c2cc(F)c(F)c(OC)c2F)CC(=O)c2ccc3c(c2O1)CCCC3 587509283 YCXJZIMIAXNDKT-XMMPIXPASA-N 448.437 4.805 0 1 IJAF CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587579446 NKUXJZVKEODWRH-RGIAPHJHSA-N 439.508 4.808 0 1 IJAF O=C(c1ccccc1OC(F)F)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655554 MRBLNFOVIRLYIG-UHFFFAOYSA-N 428.341 4.632 0 1 IJAF CCOc1ccc(-c2nn(C(=S)Nc3ccccn3)c(=O)c3ccccc23)cc1OCC 587669047 ACWDSQBUASZDRI-UHFFFAOYSA-N 446.532 4.501 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(Br)cnc2F)N1 587736497 ARNCGFYWEWCMCK-PWJLMRLQSA-N 432.106 4.683 0 1 IJAF Cc1cnc(O)n1-c1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587752446 DXKRPMZRWDCXQY-XUSGNXJCSA-N 430.321 4.586 0 1 IJAF CCn1cc([C@]2(c3ccccc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1 587767391 YVILDXWTIBWBCU-PEBXRYMYSA-N 428.349 4.939 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(OCC(=O)O)ccc3ccccc23)N1 587795268 RBVQIXJFKYJXLI-YTEVENLXSA-N 444.300 4.828 0 1 IJAF O=N[C@H](COc1cc(F)cc(F)c1)n1c(O)cc(-c2ccc(Br)cc2)c1O 587946118 SKFKIUJYVWGWAW-INIZCTEOSA-N 439.212 4.951 0 1 IJAF COc1cccc([C@@]2(c3ccc(C)c(C)c3)c3cc(OC)c(OC)cc3C[C@H](C)N2C)n1 962633380 SZEWXTVMUARNEA-UZTOHYMASA-N 432.564 4.893 0 1 IJAF CN(C)C(=O)c1ccc2c(c1)[C@@H](c1cc(Cl)ccc1OCc1ccccc1F)NCC2 962932593 SCUHCOICIHLQIH-DEOSSOPVSA-N 438.930 4.995 0 1 IJAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@](c2ccccc2)(c2ccc(Cl)nc2)N1 962966418 MIXIJCMEYMDLGK-IERDGZPVSA-N 435.257 4.557 0 1 IJAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2C2(CCN(c3ccc(F)cc3)CC2)N1 963183364 IXOLKHFBHFJEHH-GOSISDBHSA-N 442.840 4.593 0 1 IJAF Nc1c(C(=O)O)cnn1-c1ccc(C[C@@H](C(=O)c2ccc(F)cc2)c2ccc(F)cc2)cc1 1772585204 JDOSFZSTGQSSSY-OAQYLSRUSA-N 447.441 4.640 0 1 IJAF COc1ccc(F)cc1[C@H]1C[C@@H]1CNCCCSc1nnc(-c2ccccc2)n1C 1857576103 PLZGEHCHVFNRGK-MJGOQNOKSA-N 426.561 4.505 0 1 IJAF Cc1cn(Cc2csc(N3CCCCC3)n2)c(C(=O)Nc2ccc(C(=O)O)cc2)c1C 1857576184 VFDUNKQUDRASHU-UHFFFAOYSA-N 438.553 4.551 0 1 IJAF C[C@@H]1CN=C([C@H](C)[C@@H]2CC[C@]3(C)[C@@H]4CC(=O)[C@@H]5C[C@H](O)CC[C@@H]5[C@H]4CC[C@]23C)C(=O)C1 2356470197 RPQBLCPGCSXJCO-VHJIOPTISA-N 427.629 4.871 0 1 IJAF CN(Cc1ccccc1)C(=O)CCC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1 12586175 USSUNCJUOQZVSW-UHFFFAOYSA-N 432.486 4.996 0 3 IJAF COCCNc1nc(NCc2ccc(NC(C)=O)cc2)c2sc(-c3ccccc3)cc2n1 61926587 FKVMNTWQPKEOQW-UHFFFAOYSA-N 447.564 4.987 0 3 IJAF CCN(CC)C(=O)c1cccc(-c2csc([C@H](NC(C)=O)c3ccc(F)c(F)c3)n2)c1 61929739 IPXJZQORNUZJCQ-OAQYLSRUSA-N 443.519 4.796 0 3 IJAF O=C(NCc1ccccc1)[C@H]1C(c2ccccc2)=Nc2ccccc2N1C(=O)c1cccnc1 169305268 XCPMFKUTRTYQBD-AREMUKBSSA-N 446.510 4.548 0 3 IJAF Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(/C=C3/SC(=O)NC3=O)cc1)O2 1493326 KHWHTBDGXPHZMC-XFWAWQDHSA-N 439.533 4.804 0 1 IJAF C[C@H](N)C(=O)N1CCC[C@H]1P(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 3823296 DAXVHMWEFWACMY-SCLBCKFNSA-N 443.267 4.940 0 1 IJAF O=C(NCc1ccccc1Br)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccccc1 4049705 DYICCCLNOTUXLB-IRLDBZIGSA-N 435.321 4.857 0 1 IJAF Nc1cc(F)ccc1C(=O)CCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCCS3 13488013 DPASSLWFBPICMV-TZIWHRDSSA-N 425.573 4.545 0 1 IJAF O=C(/C=C/c1ccc(C(F)(F)F)nc1N1CCCCC1)Nc1ccc2c(c1)OCCO2 13606949 OVBWUPMHCUDEHM-WEVVVXLNSA-N 433.430 4.514 0 1 IJAF COc1cc2c(c(OC)c1OC)-c1ccc(-c3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2 13826220 RPDAMHDKTPJTGR-QFIPXVFZSA-N 445.515 4.530 0 1 IJAF O=C(Nc1ccc(F)c(Cl)c1)N(CCN1CCCC1)[C@@H]1CC=C(c2cncnc2)CC1 28650201 QTHAOPAVXYHZRO-HXUWFJFHSA-N 443.954 4.835 0 1 IJAF CC[C@@H](Cc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1)C(=O)O 72106121 OBNPHXKERYVVBP-NRFANRHFSA-N 427.500 4.926 0 1 IJAF CC1=C(CC(=O)NCCN(C)C)c2cc(F)ccc2/C1=C\c1ccc(Br)cc1 84742535 XDNXUSMNQOXOOV-NDENLUEZSA-N 443.360 4.984 0 1 IJAF Cc1sc(N)c(C(=O)c2ccc(Cl)cc2)c1CN1CCN(c2ccccc2)CC1 95556680 IUSKEAVVZQVOIW-UHFFFAOYSA-N 425.985 4.845 0 1 IJAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(=O)Nc3ccccc3)cc2)n1 142108294 HVAMOUHKZRBMAV-LAUBAEHRSA-N 445.523 4.883 0 1 IJAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C(C)(C)C)n2c1COCC2)c1ccccc1 146107997 MHZYONUEAZTSAP-NFBKMPQASA-N 437.584 4.550 0 1 IJAF Cn1nccc1CNC(=O)c1cnc(Oc2ccc3c(c2)CC[C@H](c2ccccc2)O3)s1 169710417 MZICQWSWZFRBTD-HXUWFJFHSA-N 446.532 4.665 0 1 IJAF Cc1cc(C)c(-c2n[nH]c([C@@H]3CCOC3)c2C)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1 220790306 FLKLNVWLDKVMMH-OAQYLSRUSA-N 440.547 4.617 0 1 IJAF O=C(Nc1ccc(SC(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccc[nH]2)c1 224444448 ZXBFSTSOASOSNX-OAHLLOKOSA-N 448.470 4.512 0 1 IJAF Cn1c2ccccc2c2cc(C(=O)N3CCN(c4ccccn4)CC3)nc(-c3ccccc3)c21 299856468 IUISLVCFKSWLKU-UHFFFAOYSA-N 447.542 4.751 0 1 IJAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2c(Cl)c(Cl)cnc2[nH]1 586945033 BRBVRCWSQRFKLZ-UHFFFAOYSA-N 445.378 4.533 0 1 IJAF O=[S@@](Cc1nc2ccnc(Br)c2[nH]1)C(c1ccccc1)c1ccccc1 586960288 OCTIONMJQUXIJS-SANMLTNESA-N 426.339 4.759 0 1 IJAF Cc1ccc(-n2cnnc2SCc2nc3cc(-n4cccn4)c(F)cc3[nH]2)cc1Cl 586967579 BCXAYYFEGHVNGK-UHFFFAOYSA-N 439.907 4.723 0 1 IJAF CCOc1cc(/C=C/c2nc3cc(OC)c(OC)cc3[nH]2)cc(Br)c1OC 586976511 AKUOYAMSAWTDHD-VOTSOKGWSA-N 433.302 4.920 0 1 IJAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc4c(c3[nH]2)CCCC4)[C@H]2CCCO[C@@H]2C1(C)C 587238123 AUYGGYDSNPBUII-SZUKKWSHSA-N 425.573 4.997 0 1 IJAF COc1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc1OC(C)=O 587353040 PZSUJAJUXPXHKC-NOZRDPDXSA-N 436.435 4.740 0 1 IJAF COc1ccc([C@@]2(c3cccc(OC)c3OC)CC(=O)c3cc(C)cc(N)c3O2)cc1OC 587400597 RMAUGZVPQMAYSU-AREMUKBSSA-N 449.503 4.521 0 1 IJAF NC(=O)c1cc([C@@]2(Cc3ccc(Cl)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)c[nH]1 587499310 IHSMZQAZDGZIJO-RUZDIDTESA-N 434.923 4.749 0 1 IJAF C[C@@]1(c2cc(Br)ccc2N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587539816 KAXXMFBTPSXCAM-NQIIRXRSSA-N 426.266 4.614 0 1 IJAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(O)cc1Br 587542074 WMBRURSHUYIASN-NQIIRXRSSA-N 443.249 4.572 0 1 IJAF CCOc1ccc([C@]2(/C=C/N(C)C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587569138 FFNSYICJKMXDLU-YTNYWCFBSA-N 431.488 4.723 0 1 IJAF CCOC(=O)C(=O)c1c(-c2ccc(Cl)cc2)[nH]c2c1c(Br)cc1n[nH]cc12 587622029 UUUZBHVZKPQWBH-UHFFFAOYSA-N 446.688 4.873 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2ccncc2)(C(F)(F)F)N1 587702094 DKHFVFKCRQGUMW-QGHHPUGFSA-N 431.227 4.548 0 1 IJAF CCOC(=O)Cn1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587760055 WXHHJGOYLYMTMM-DMZKTXOQSA-N 445.332 4.730 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cnc3ccccc3c2C(=O)O)N1 587777286 GOEJZRMZWBQORM-FIKIJFGZSA-N 429.289 4.632 0 1 IJAF COc1ccc(C)cc1[C@]1(CCC(=O)O)N[C@H](C)Cc2cc(Br)c(F)cc21 587805243 DVBHDZZXEANTQQ-LRTDBIEQSA-N 436.321 4.548 0 1 IJAF CC[C@@]1(CC(=O)Oc2cccc(OC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587811567 WBCKIYQPMKWGHF-ZSEKCTLFSA-N 436.321 4.732 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1nncc(-c2cccc(OC)c2)n1 587865767 IEHVRRMHXOFNBJ-UHFFFAOYSA-N 441.413 4.817 0 1 IJAF CCc1nn2c(-c3ccc(OC)cc3)c(-c3cc(OC)c(OC)c(OC)c3)nc2s1 653767906 LYWIMQMGPCFZAP-UHFFFAOYSA-N 425.510 4.722 0 1 IJAF COc1ccc2c(c1OC)[C@@H](c1c(C)cccc1I)N(C)[C@@H](C)C2 962630847 SXFAYBDNXHZEGK-ORAYPTAESA-N 437.321 4.583 0 1 IJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](CCCCC(=O)O)(c2ccc(OC)cc2OC)N1 962951842 PESAFVSIXVSQIA-QUGAMOGWSA-N 436.552 4.998 0 1 IJAF Cc1nc(-c2cc([C@]3(C)N[C@@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)cs2)cs1 962963815 ISISAQOIFVZSHI-YJYMSZOUSA-N 440.924 4.974 0 1 IJAF CN1C(=O)C[C@@H]2CN[C@H](c3ccccc3-c3ccc(Cl)c(C(=O)O)c3)c3cccc1c32 963019170 DSGMDLKIEKAGLW-OYLFLEFRSA-N 432.907 4.848 0 1 IJAF Cc1cc([C@@]2(c3ccc(Cl)cc3Cl)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)ccn1 963528592 UNCSIRMDOIIDEQ-REWPJTCUSA-N 443.330 4.602 0 1 IJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2c1ccc(F)c(F)c1N 963840541 ARQYYAYOLNSNBQ-SZNDQCEHSA-N 432.467 4.581 0 1 IJAF O=C(Nc1cccc(OC(F)(F)F)c1)c1cc(O)nc2cc(Br)ccc12 1857749873 VNUCUZPJHPBYFT-UHFFFAOYSA-N 427.176 4.854 0 1 IJAF CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)CSc1ccccc1NC(=O)C(C)(C)C 14944197 PKEKSGJEJIRAGU-GOSISDBHSA-N 442.625 4.895 0 1 IJAF CCCC[C@H](NC(=O)OC(C)(C)Cc1ccccc1)C(=O)C(=O)N[C@H](C)c1ccccc1 28390315 LOYMJBJWIDFKAB-KNQAVFIVSA-N 438.568 4.739 0 1 IJAF CCSC(=S)SCC(=O)c1ccc(CC(=O)Nc2ccc(OC)cc2)s1 40934087 ZSXALGICOGVKEL-UHFFFAOYSA-N 425.622 4.892 0 1 IJAF CC(=O)S[C@@H]1CC2=CC(=O)[C@@H]3C[C@@H]3[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@H]4C[C@H]4[C@@]34CCC(=O)O4)[C@H]12 44246989 ZPVMZOPEIQIRIH-CDUXKQMASA-N 440.605 4.564 0 1 IJAF O=C(Nc1ccccn1)c1ccc(OCCCN2CCCC2)cc1OCc1ccccc1 72142837 JPCGJWXSFLNRQE-UHFFFAOYSA-N 431.536 4.778 0 1 IJAF COc1ccc(CCN(C)c2ncc(-c3ncc(C)o3)c(-c3ccccc3)n2)cc1OC 82163180 GFSDFEFUXWKCJW-UHFFFAOYSA-N 430.508 4.803 0 1 IJAF COc1ccc(-c2nc3c(NCc4ccc(Cl)cc4)ncnc3n2C[C@H]2CCCO2)cc1 82184792 RHLCRNOVAJNZGD-HXUWFJFHSA-N 449.942 4.946 0 1 IJAF CCCCCNc1ncnc2c1nc(CC(C)(C)C)n2CCCCOC(=O)C(F)(F)F 82186972 CHAUHAJIBWXWCQ-UHFFFAOYSA-N 443.514 4.903 0 1 IJAF CCOC(=O)CSc1nc2c3ccccc3nc-2c(O)n1-c1cccc(C(F)(F)F)c1 100705953 KDOPGBJWPVFUTP-UHFFFAOYSA-N 447.438 4.905 0 1 IJAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H]1C[C@@H]2C[C@@H]([C@@H]1C)C2(C)C 104581582 PHWPRKHRMOUZGV-WVOLFQAGSA-N 444.660 4.706 0 1 IJAF C[C@@]1(c2ccc(Br)cc2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O 138764420 ZRTYDUVRCGSDNQ-SFHVURJKSA-N 444.108 4.916 0 1 IJAF CC(C)[C@@H](C)C(=O)N1CCC(Oc2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1 167496018 DRJHEGUTUUUQDJ-LJQANCHMSA-N 435.568 4.896 0 1 IJAF Cc1ccc(C(F)(F)F)cc1CNCc1cc2c(C)nn(-c3ccccc3)c2[nH]c1=O 169340031 UZGZZCNKKFTHEI-UHFFFAOYSA-N 426.442 4.639 0 1 IJAF CCc1ccccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169695019 MKHYPVJGCJKOBX-FGZHOGPDSA-N 430.504 4.792 0 1 IJAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(C2CCOCC2)c(-c2cncnc2)c1 205958149 DMVIJNXPSHAOLR-UHFFFAOYSA-N 444.413 4.584 0 1 IJAF COc1cccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(C(F)(F)F)cc3)n2)c1 299852589 VBFRDQBFTFWPMD-UHFFFAOYSA-N 439.397 4.609 0 1 IJAF Cc1c(Br)cnc2[nH]c(Cc3csc(-c4ccc5c(c4)OCCO5)n3)nc12 587018715 MFQNYKLMQSIWCS-UHFFFAOYSA-N 443.326 4.514 0 1 IJAF O=c1cccc(-c2nc3c(Br)cccc3[nH]2)n1CCOc1ccccc1Cl 587064136 MVIMGIQHAUVHNO-UHFFFAOYSA-N 444.716 4.887 0 1 IJAF CN(C)S(=O)(=O)c1ccc2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)[nH]c2c1 587094764 GIHKEYOTWLMCOF-UHFFFAOYSA-N 437.365 4.518 0 1 IJAF C[C@@]1(c2cccnc2Br)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587321700 DVDDZASTQUXEGN-NQIIRXRSSA-N 428.257 4.963 0 1 IJAF C[C@@]1(c2cncc(Br)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587322901 ILCGBIDAEHMXHJ-CTNGQTDRSA-N 428.257 4.963 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1c(-c4ccc5c(c4)CCCC5)nc4ncccn14)[C@@H](C2)C3=O 587436724 SEYDWRVLXHSJCQ-RXFWQSSRSA-N 437.499 4.772 0 1 IJAF COc1cccc([C@]2(c3c(N)sc4c3CCC4)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587452370 MFDNYRGBCMHGEI-CJAUYULYSA-N 433.529 4.527 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(Cl)cc1)c1cncnc1 587550003 UWADUKSOYXWBAI-URXFXBBRSA-N 430.847 4.741 0 1 IJAF Cc1nn(-c2ccccn2)c(Cl)c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587551997 MAZHPUXPJRUHFT-SIKLNZKXSA-N 433.851 4.638 0 1 IJAF CC(C)(C)OC(=O)N1CCCC[C@H]1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587587857 ONAHWDUJIBSMQT-XWFZLUIHSA-N 425.481 4.512 0 1 IJAF Cc1c([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2n1CC(=O)O 587756592 SGYWOSLTZZXQNY-IPQOISQHSA-N 445.332 4.734 0 1 IJAF N[C@H](CCc1ccccc1)COc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3 653667561 NZCIWALDVBSWAZ-LJQANCHMSA-N 430.577 4.971 0 1 IJAF O=C1C[C@H](c2ccsc2)C[C@]2(C1)N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963174196 BAVLNZRTYOFZLW-OYYNGEPBSA-N 443.874 4.751 0 1 IJAF Cn1c(=Nc2ccccc2)[nH]c2cc(-c3cnc4c(NCC5CC5)cc(Cl)nn34)ccc21 1857564477 FANWPWCVAWPBHK-UHFFFAOYSA-N 443.942 4.924 0 1 IJAF Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(NCc3ccncc3)n2)cc1 1857616735 YWNZQAHWRLIRPK-UHFFFAOYSA-N 446.555 4.880 0 1 IJAF CO[C@H]1C[C@H](Oc2cc(F)c(F)c(-c3cc(F)c(OCCCC(=O)O)c(F)c3)c2)C1 1857768405 ZVAGGMRLUCCJOJ-JOCQHMNTSA-N 428.378 4.710 0 1 IJAF CC(=O)O[C@@H]1[C@H]2O[C@]3(CC[C@H]4[C@]5(C)CCCC(C)(C)[C@H]5[C@@H](O)C[C@]4(C)C3)[C@H]1CC(=O)[C@@H]2C 2356798440 PHGDDFGLLXSYAT-DBUGPZTPSA-N 446.628 4.684 0 1 IJAF CSCC[C@@H](C(=O)NC(C)(C)C)n1c(-c2ccc3c(c2)OCO3)nc2ccccc21 95602689 AHQFVBHMQVBYJH-SFHVURJKSA-N 425.554 4.641 0 3 IJAF CC(C)(CO)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cccc2ccccc12 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COC(=O)c1ccc2[nH]c(-c3cc(Br)c(Br)n3C(C)C)nc2c1 587005354 VBFVEYLOEDCYKS-UHFFFAOYSA-N 441.123 4.924 0 1 IJAF O=C(Nc1ccc(F)cc1)N1CCC[C@H]1c1nc2c(Cl)c(Br)cnc2[nH]1 587166523 DIAIQUBFNDDYER-LBPRGKRZSA-N 438.688 4.882 0 1 IJAF Cc1c(NC(N)=O)cccc1-c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587241113 ZMLKTQYKSWOCLF-UHFFFAOYSA-N 429.196 4.690 0 1 IJAF COc1cccc([C@@]2([C@@H](C)CN(C)C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587341890 ZLLKLABOQDYTAY-MFTACUCHSA-N 449.522 4.992 0 1 IJAF Cc1[nH]c2ccccc2c1[C@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587344885 HPJAYHBGZFEJTO-DHLKQENFSA-N 431.419 4.660 0 1 IJAF CCOC(=O)c1sc(-c2ccc(O)c([C@H]3CC(=O)c4cc(C)cc(N)c4O3)c2)nc1C 587413865 QKGRVOGCCHFJEP-LJQANCHMSA-N 438.505 4.598 0 1 IJAF CCn1ncc(-c2nn(-c3ccccc3)cc2[C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1C 587433388 XAIDNTIHUMXNHM-NIYFSFCBSA-N 440.503 4.561 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1scc(Br)c1Br)[C@@H](C2)C3=O 587453528 SYLCRXZWPSDGJH-RTHLEPHNSA-N 430.117 4.770 0 1 IJAF CN(C)c1ccc(Br)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587542851 YTGZMWAXPWVNQA-SIKLNZKXSA-N 440.293 4.924 0 1 IJAF CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OC(=O)CC 587599459 XJVNXAIYIUXMTR-RDGATRHJSA-N 434.444 4.809 0 1 IJAF COc1cc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)ccc1OC(C)C 587659910 JRNRFQYHYHPELU-UHFFFAOYSA-N 432.451 4.687 0 1 IJAF CC(C)CC(=O)Nc1ccc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1 587660105 NKUSXMWLECWLOW-UHFFFAOYSA-N 443.478 4.876 0 1 IJAF CCOC(=O)C[C@@]1(C(Cl)(Cl)Cl)N[C@@H](C)Cc2cc(Br)c(F)cc21 587677941 BCXCGGDPIUPCLQ-RMLUDKJBSA-N 447.559 4.641 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2ccncc2)(C(F)(F)F)N1 587702091 DKHFVFKCRQGUMW-BMLIUANNSA-N 431.227 4.548 0 1 IJAF Cc1c(C(=O)O)oc2c1[C@]1(CC(C)(C)C2)N[C@H](C)Cc2cc(Br)c(F)cc21 587828196 MQYOCLONIIDEDM-LADRHHBVSA-N 436.321 4.938 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCC(O)(c3ccc4c(c3)OCO4)CC2)N1 587834950 NLLKJAVLPHUSMN-ZOEHTXHGSA-N 448.332 4.508 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@H]1CC12CCN(C(=O)OC(C)(C)C)CC2 587871719 BUEVVOCBCMGACE-GOSISDBHSA-N 443.519 4.765 0 1 IJAF O=C(n1nc2cc1Oc1ccc(F)cc1-2)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2 587874426 ZWNWXJPNEMTFFX-DRUBFKJYSA-N 439.878 4.676 0 1 IJAF C[C@@]1(c2sc(-c3ccccc3)cc2N)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962649541 XJZNAAGKUBMNAE-UIOOFZCWSA-N 443.572 4.908 0 1 IJAF COC(=O)C[C@@]1(c2cccc(Br)c2)c2ccsc2CCN1Cc1ccco1 962708049 MMOGXQPNYTUZHL-OAQYLSRUSA-N 446.366 4.969 0 1 IJAF Cc1ccc([C@]2(c3c(N)sc4c3CCC4)NC[C@H]3CC(=O)N(C)c4cccc2c43)c(C)c1 963030220 QBXMBTVSZFEJGJ-CRYYWNKWSA-N 443.616 4.781 0 1 IJAF CN(Cc1ccccc1)C[C@H](C(=O)c1ccc(Cl)cc1)n1cnc2ccccc2c1=O 1857758155 VIRSYWYTAKFHQH-HSZRJFAPSA-N 431.923 4.606 0 1 IJAF O=C1[C@H]2C[C@@H](CN2Cc2ccc3ccccc3n2)Oc2ccccc2N1Cc1ccccc1 2356300975 ZYRNDSIDFRECEW-JYFHCDHNSA-N 435.527 4.804 0 1 IJAF CCOC(=O)c1cccn1[C@@H]1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2c(F)cccc21 206033162 FERKKAYWUXOVKS-FQEVSTJZSA-N 446.400 4.959 0 3 IJAF CC(=O)O[C@@H]1[C@H](n2ccnc2)C[C@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 5543069 RHUJAWUQNIMUDL-FVWBIGPJSA-N 440.584 4.860 0 1 IJAF CCCCCCn1cc2c3c(c(Cl)ccc31)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)CC2 28966266 MDFMVRGIIXLMLC-AVRDEDQJSA-N 434.024 4.759 0 1 IJAF CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Br)cc4)[nH]c3c2)ccn1 40913429 PMAGHRSQJVNSPS-UHFFFAOYSA-N 438.285 4.616 0 1 IJAF CC(C)N(c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1)S(C)(=O)=O 72181276 DRDUZQHVFDFHIY-UHFFFAOYSA-N 442.589 4.640 0 1 IJAF CN(C)C[C@@H]1C[C@H]1c1cccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)c1 73198932 UHAOCIFGWUPNHK-JXFKEZNVSA-N 433.943 4.700 0 1 IJAF FC(F)(F)c1cccc(CNc2ncnc3c2nc(-c2ccoc2)n3C[C@H]2CCCO2)c1 82178878 NXAYWPVNACEZNO-QGZVFWFLSA-N 443.429 4.896 0 1 IJAF O=C(Nc1ccc(-c2nnc(NCCCN3CCCCC3)o2)c(F)c1)c1ccccc1F 84620063 NCQMWVKUWZGXIY-UHFFFAOYSA-N 441.482 4.555 0 1 IJAF O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1c[nH]c2ccccc12 96173081 OBJJCTFQGWCXGH-UHFFFAOYSA-N 425.536 4.663 0 1 IJAF O=c1oc2cc(OCCN3CCOCC3)ccc2c(-c2ccc(O)cc2)c1-c1ccccc1 96922050 IWPCBUZILGTJQG-UHFFFAOYSA-N 443.499 4.544 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@@]32C)O[C@@]12CC[C@@H](C)CO2 118936976 BQNMOLSYHYSCMS-KVIJACNPSA-N 432.645 4.765 0 1 IJAF endogenous,in-man Cn1ccc(-c2csc([C@H]3CCCN3C(=O)OC3C4CC5CC(C4)CC3C5)n2)cc1=O 147462763 VOOUNAQQLKAMAA-FOQJIBBJSA-N 439.581 4.607 0 1 IJAF CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@H]2OC[C@@]2(CCCCCc2ccccc2)C[C@H]3[C@@H]1C5 169290595 IBJLEVYKQDSTSE-AFFMQQIVSA-N 445.603 4.859 0 1 IJAF Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cncc(N2CCOCC2)n1 225994336 IVNFWAVJWXWTLH-UHFFFAOYSA-N 442.441 4.560 0 1 IJAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 299876213 FGCOVZMKLDYFQH-VMQGWWHWSA-N 444.660 4.946 0 1 IJAF Cc1c(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cc(-c2ccc(F)cc2)n1C 587166491 UEQBRJLVXJDKPV-UHFFFAOYSA-N 437.418 4.976 0 1 IJAF Cc1cccc2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c12 587204935 VETDRFSEAINHGD-QFIPXVFZSA-N 443.503 4.972 0 1 IJAF CCC[C@@]1(CNC(=O)OC(C)(C)C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336245 MNARINTZKMJOOJ-RDPSFJRHSA-N 429.488 4.954 0 1 IJAF CC[C@@H]1CCCCN1C(=O)C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587344293 MYHXDFNIYKRRCS-DPQOWFAMSA-N 425.500 4.830 0 1 IJAF O=C1c2ccc(O)cc2O[C@@](C(=O)O)(c2ccc3c(c2)CCCC3)[C@H]1c1ccc(F)cc1 587351709 KVPBQKSIYVFSMG-OZXSUGGESA-N 432.447 4.749 0 1 IJAF COc1cc2c3c(c1)O[C@](C)([C@@H](C)Oc1cc(C)cc4oc(=O)c(C)c(C)c14)[C@@H](C2)C3=O 587452056 IRDAHQLUXBAKMU-NAXVTNAXSA-N 434.488 4.700 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cnc2ccc(Br)cn12 587543642 LEKWKISYYCDVSZ-NQIIRXRSSA-N 437.249 4.505 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1I 587567095 BZDAEOJYLMOTMY-XLIONFOSSA-N 444.224 4.700 0 1 IJAF CCOc1ccc([C@@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587599762 ZUORJTKAJZSMSU-WIOPSUGQSA-N 434.444 4.513 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](C(=O)c2cccc(Br)c2)N1 587681262 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447.531 4.953 0 1 IJAF Cc1ncc(-c2ccc(C(=O)N(C3CC3)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)o1 223641372 NUONAOOVTSKTEK-UHFFFAOYSA-N 425.529 4.654 0 1 IJAF Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)[C@@]2(c4ccccc4)CCN(C)[C@@H](C3)[C@H]2C)cc1 299848343 DCAQGTHEGXLWEL-PHXCCWLDSA-N 447.600 4.945 0 1 IJAF O=C(NCCCCN1CCN(c2cccc3ccccc23)CC1)c1cc2ccccc2[nH]1 473248673 PVDOYAVBGNHRBV-UHFFFAOYSA-N 426.564 4.653 0 1 IJAF CC(C)COc1cc2[nH]c(-c3cccnc3SCC(=O)O)nc2cc1Br 586967366 VIRRIYDLGSWHAL-UHFFFAOYSA-N 436.331 4.599 0 1 IJAF Cc1ccc(-n2cnnc2SCc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cc1Cl 586967744 FDQJRQZFWMXNJM-UHFFFAOYSA-N 435.843 4.719 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@@H]2c3c(nc4ccc(O)c5c4c3-c3ccccc3C5=O)C[C@H]21 586987800 GMWFHWAWSCXVHQ-MAUKXSAKSA-N 428.488 4.801 0 1 IJAF O=C1C[C@@H](Cc2nc3cc(Cl)nc(Cl)c3[nH]2)c2c(Br)cccc2O1 587004585 XLEWNIYLKPPOQL-SSDOTTSWSA-N 427.085 4.663 0 1 IJAF N[C@H](Cc1nc2ccc(Br)c(F)c2[nH]1)c1ccc(Br)cc1F 587143951 GCSXBXMPHBQVTH-LLVKDONJSA-N 431.078 4.609 0 1 IJAF COC(=O)c1cc(Cl)c2[nH]c(-c3cn(C4CC4)c4cc(F)c(F)cc4c3=O)nc2c1 587171307 LPQKTSOPSYYBLI-UHFFFAOYSA-N 429.810 4.598 0 1 IJAF C[C@H](C[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)NC(=O)OC(C)(C)C 587337811 OYKAOCSWUPJDQA-UHXKVLTISA-N 429.488 4.952 0 1 IJAF Cc1ccncc1[C@@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342226 ZXQDIQWMXKRVBS-AZGAKELHSA-N 426.447 4.932 0 1 IJAF CC[C@]1(c2ccc(OC[C@@H]3CO3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587354974 CBNXRXQPOPQIKG-YMVVMYQSSA-N 434.463 4.973 0 1 IJAF COc1cc2c3c(c1)O[C@@](C)([C@H](C)Oc1ccc4c5c(c(=O)oc4c1C)CCC5)[C@@H](C2)C3=O 587450866 GTXKZTPUZFZRDC-ZDTPBPLMSA-N 446.499 4.572 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1csc(N(C(C)=O)c4c(C)cccc4C)n1)[C@@H](C2)C3=O 587453143 UXTVSPQNANWTRE-GAJHUEQPSA-N 434.517 4.942 0 1 IJAF CCOC(=O)[C@@]1(c2c(F)cccc2Br)CC(=O)c2ccc3c(c2O1)CCCC3 587502351 DRXVWPXZSLSYCD-QFIPXVFZSA-N 447.300 4.891 0 1 IJAF CC(C)(C)OC(=O)NC[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568642 CNKLBTJPNILJAQ-HFZDXXHNSA-N 447.487 4.774 0 1 IJAF Cc1cncc(Oc2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)n1 587586624 IZEPTHGSUFCLGY-RDGATRHJSA-N 426.428 4.986 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C(=O)Cc2cccc(Br)c2)N1 587683299 WLSTZTIVPNBTRB-MGNBDDOMSA-N 441.138 4.738 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H]2CCCN2C(=O)OCc2ccccc2)N1 587759910 ILQGRBZJEYCHPP-IFZYUDKTSA-N 447.348 4.965 0 1 IJAF CCOC(=O)[C@H](CC)[C@@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587799338 RTNRFNBXKPOZLE-AOSWFRPUSA-N 434.349 4.955 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1c(F)cc(C(=O)NC2CC2)cc1F 587860656 BQXSNJMZJXSHOD-UHFFFAOYSA-N 437.368 4.737 0 1 IJAF Cc1ccc(C(=O)Oc2ccc([C@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1 653706766 SMWHWYPFBGCKLZ-VWLOTQADSA-N 439.515 4.752 0 1 IJAF O=C(C[C@@]1(C(F)(F)F)NC2(CC2)Cc2ccc(Br)cc21)c1ccccn1 961326170 RGTOIEAFVQHPOB-GOSISDBHSA-N 425.248 4.553 0 1 IJAF COc1ccc(Cl)c2c1CCN[C@@]2(c1ccc(OC(C)=O)cc1)c1ccccc1F 963258608 PHJVQXDABCVLGF-DEOSSOPVSA-N 425.887 4.851 0 1 IJAF c1ccc(COc2ccc3[nH]c4c(c3c2)CCN[C@]4(c2ccccn2)C2CCOCC2)cc1 963816578 FAULSXTYYFFIAF-NDEPHWFRSA-N 439.559 4.958 0 1 IJAF Cc1ccc([C@@H]2C[C@@H](SCC(C)C)[C@H](C(=O)O)CN2S(=O)(=O)c2ccccc2)cc1 1857569148 DDHDSAHOVNVSNY-BHIFYINESA-N 447.622 4.589 0 1 IJAF COc1ccc(NC(=O)C2CCN(c3ncccc3Oc3cccnc3)CC2)cc1Cl 1857607940 GUXLZYSDSVVDAW-UHFFFAOYSA-N 438.915 4.786 0 1 IJAF CCOc1ccc(S(=O)(=O)N(CC(C)C)c2cc(OC)c(Cl)cc2OC)cc1 1857619029 KMKWEXNQJUFXLA-UHFFFAOYSA-N 427.950 4.607 0 1 IJAF C[C@H](CCCCCCCCCCCCCC=CC(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)C[C@H]1O 2356344477 AUKDJCIZWSIDEC-WKKMNAASSA-N 428.610 4.960 0 1 IJAF COC(=O)[C@@H](NC(=O)c1cc(-c2ccccc2)nc2cc(OC)ccc12)c1ccccc1 13762341 LOUYRLGPBWKDEG-DEOSSOPVSA-N 426.472 4.555 0 1 IJAF O=C(c1ccco1)N(c1cccc2nsnc12)C1CCN(CCc2ccccc2)CC1 27741750 XOGQJSBDRMJUKS-UHFFFAOYSA-N 432.549 4.638 0 1 IJAF Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(Br)cnn4c3N)cc2)c1 40835192 GXRCQVMXTRWVSJ-UHFFFAOYSA-N 437.301 4.693 0 1 IJAF CCSCc1c(C)[nH]c(=O)c(I)c1Oc1cc(C)cc(C)c1 45291092 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DPPLEWQIIPNDAS-UQBPGWFLSA-N 432.472 4.780 0 1 IJAF CCCCN1CC2CN(CCCC)CC(C1)C21CC(=O)c2ccc(O)c(CCC)c2O1 587474831 KGGGGOBPKSLWPW-UHFFFAOYSA-N 428.617 4.513 0 1 IJAF O=C1C[C@@H](c2c(I)ccnc2Cl)Oc2c1ccc1c2CCCC1 587507822 SVCGOQAHLMTFOV-HNNXBMFYSA-N 439.680 4.925 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]c2cc(Br)cnc12 587545388 LRRVMPYLSAXGEE-UWJYYQICSA-N 437.249 4.734 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(Cl)ccnc1Br 587548062 RSYFREGXNPLVLM-YJBOKZPZSA-N 432.657 4.906 0 1 IJAF CCOC(=O)C[C@]1(c2ccc(OC)c(C)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587595376 RKSMWIPPDDXZJI-JYFHCDHNSA-N 448.471 4.520 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(Cc1ccc2ccccc2c1)C(=O)O 587604654 VAIQVZPPNCBCNJ-GJZUVCINSA-N 426.424 4.573 0 1 IJAF COc1ccc(NS(=O)(=O)c2ccc3nc(COC/C=C\c4ccccc4)[nH]c3c2)cc1 587780862 KQDDXJQMPXEQAQ-YVMONPNESA-N 449.532 4.602 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@H](C)CN1C[C@@H](C)O[C@H](C)C1 587860122 PEEMEPPSNDRTSH-RBSFLKMASA-N 440.371 4.641 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccnc(Br)c1 587863584 CIRDXORNIIHJFW-UHFFFAOYSA-N 440.219 4.814 0 1 IJAF COc1cc2c(cc1OC)[C@@](C[C@@H]1CCC[C@H]1C(=O)O)(c1cccc(F)c1)N(C)[C@H](C)C2 962557597 AGJZQHNSCFVFQQ-VGZCVSAKSA-N 441.543 4.854 0 1 IJAF CCC(=O)[C@@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(C(F)(F)F)cc1 962683166 WWSIUZUAELDXOI-JOCHJYFZSA-N 435.442 4.615 0 1 IJAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@]2(CCSc3ccc(F)cc32)N1 963176373 HSHFDTMVQLNVLJ-MAUKXSAKSA-N 431.838 4.836 0 1 IJAF CCOCc1ncc([C@@H]2c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)s1 963840895 DVPIQLCSZQAQTM-IERDGZPVSA-N 446.569 4.714 0 1 IJAF Nc1c(C(=O)O)cnn1-c1ccc(CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)cc1 1772657356 MDXKYFYPAXYOLG-UHFFFAOYSA-N 448.473 4.633 0 1 IJAF Cc1c(C(=O)Nc2ccccc2)sc(NC(=O)c2cc(Cl)cc(Cl)c2)c1C(N)=O 1857566849 BMDDTLHJYNAJDF-UHFFFAOYSA-N 448.331 4.967 0 1 IJAF O=C(O)c1c(Cc2ccccc2)c(=O)c2ccccc2n1Cc1cc2c(cc1Cl)OCO2 1486333 LWWFSTOMJFDDAG-UHFFFAOYSA-N 447.874 4.721 0 1 IJAF O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1c2ccccc2CC12CCCCC2 22941300 BXKFWSCAQBNCQC-UHFFFAOYSA-N 438.015 4.750 0 1 IJAF Cc1cccc2[nH]c(-c3ccc(-c4cccc(C(=O)NCCc5cn(C)cn5)c4)s3)nc12 45302212 IIDUUQHVOIZRLH-UHFFFAOYSA-N 441.560 4.973 0 1 IJAF COc1ccc(-c2cc(C)nn2-c2cc3nc(C)cc(-c4ccc(OC)cc4)n3n2)cc1 72176376 NSHNCBBZVKTKSJ-UHFFFAOYSA-N 425.492 4.883 0 1 IJAF CN1CCC[C@@H]1CCn1c(-c2cccs2)nc2c(NCc3ccc(F)cc3)ncnc21 82185791 PAXZVHUEQWSPLR-GOSISDBHSA-N 436.560 4.790 0 1 IJAF CCCCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(F)cc(-c2nnn[nH]2)c1 84655340 LNAWXIMKZTUGJB-UHFFFAOYSA-N 437.397 4.628 0 1 IJAF CCNc1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1 95588027 MQERJZPDBKDRIH-UHFFFAOYSA-N 425.470 4.852 0 1 IJAF C[C@H]1CCCC[C@@H]1Oc1cc(CCc2ccccc2)[nH]c(=O)c1I 95591390 JOQSOUQPISXBMA-YOEHRIQHSA-N 437.321 4.722 0 1 IJAF OC[C@@H]1[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@H]2CN(CCC(F)(F)F)CCCCN12 95873885 UJWYROFULXWHSG-DNVJHFABSA-N 436.493 4.670 0 1 IJAF C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)nc3nc(N)ccn23)n1)c1ccccc1 103258458 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CCC[C@@H](C)N1CCN([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C[C@@H]2O)CC1 40955458 WUAKXHXKLCJIQA-MHXGOWEBSA-N 446.720 4.536 0 1 IJAF CN(C)Cc1cccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)cc2)c1 45386420 RDVZDRGRPWXDCH-UHFFFAOYSA-N 430.479 4.616 0 1 IJAF COc1ccc(CCNc2ncc(C(=O)N(C)CC(C)C)c(-c3cccc(C)c3)n2)cc1 82145465 VPYJCGMELJBBEL-UHFFFAOYSA-N 432.568 4.843 0 1 IJAF CC1(C)O[C@]23CC[C@]4(C[C@@H]2C1(C)C)[C@H]1Cc2ccc(O)c5c2[C@@]4(CCN1CC1CC1)[C@@H]3O5 100825036 MFRSJMQUIFQWSF-OJZHFESPSA-N 435.608 4.805 0 1 IJAF COc1cccc2ccc(N[C@H](CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)nc12 146630505 YMVQRLFLPKUYRW-HXUWFJFHSA-N 435.524 4.647 0 1 IJAF CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@](C)(O)[C@H]2C[C@@H]1OC(=O)c1ccc(C(C)(C)C)cc1 169349985 FSQLOSPQKAXRCC-IOPIFSCCSA-N 426.553 4.568 0 1 IJAF COc1ccccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(C(F)(F)F)cc1 169694926 XUWWBHLMWPQBJJ-QZTJIDSGSA-N 433.426 4.602 0 1 IJAF CCOc1ncccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 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JXXMIEATTCWXOX-UHFFFAOYSA-N 432.958 4.681 0 1 IJAF CC(C)Oc1cc2nc(CNC(=O)c3cc4c(s3)CCC4)[nH]c2cc1Br 587035055 NIHZGLAKZRRMKX-UHFFFAOYSA-N 434.359 4.593 0 1 IJAF CCCCNS(=O)(=O)c1ccc2nc(-c3cnc4ccc(C(F)(F)F)cc4c3)[nH]c2c1 587113121 RTEWZGXHILCHJW-UHFFFAOYSA-N 448.470 4.875 0 1 IJAF CCOC(=O)c1cnn(-c2ccc(-c3nc4c(Cl)cncc4[nH]3)cc2)c1C(F)(F)F 587114476 AWCVIQLPXFUZOB-UHFFFAOYSA-N 435.793 4.660 0 1 IJAF C[C@]1(c2cccc(Br)n2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587324601 RQFVZQZHJQGRKT-TZIWHRDSSA-N 428.257 4.963 0 1 IJAF CCOC(=O)C[C@@]1(c2cccc(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587329908 DNQXXHIXUIUFIZ-ZCYQVOJMSA-N 438.426 4.878 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(CCCN(C(=O)c3ccccc3)CC2)[C@H]1c1ccc(F)cc1 587348456 XDSXULDCKOPTTA-IGKIAQTJSA-N 445.490 4.955 0 1 IJAF CCc1cc(=O)oc2cc(C)cc(O[C@H](C)[C@@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c12 587451499 HYSDXOMRSSXKHD-LNMHWPHBSA-N 434.488 4.646 0 1 IJAF COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OCC(=O)N1CCCCC1 587514144 MEFNSEQKVKUTBQ-DEOSSOPVSA-N 449.547 4.672 0 1 IJAF COc1cc(OC)c([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cl 587541025 CZKHNDBQXXQRPL-OFNKIYASSA-N 426.852 4.940 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCC(=O)NC(C)(C)C)cc2)N1 587758013 WFZIFZQKJYZSAU-LRTDBIEQSA-N 449.364 4.505 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(=O)C[C@@H](c3ccc4c(c3)OCO4)C2)N1 587836745 BDANZKOIFQAZCS-AVKZDSLQSA-N 446.316 4.583 0 1 IJAF COc1cc2c(cc1OC)[C@](C)([C@@H](C)C(C)=O)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962682307 ZQHCOGBEXDDYEH-PSLXWICFSA-N 449.469 4.861 0 1 IJAF COc1cccc2cc3c(nc12)[C@](c1occc1Br)(C(F)(F)F)NCC3 963027726 AKOGDKUBIZUMIO-KRWDZBQOSA-N 427.220 4.551 0 1 IJAF Cc1ccc(-n2ncc([C@@H]3N[C@@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)c2C)cc1 963187764 SSUAYLANTSBSFA-WOJBJXKFSA-N 449.860 4.850 0 1 IJAF COc1cc(-c2nc(-c3cc(C)nc(C)c3)c3n2C[C@@H](C)OCC3)ccc1OC(F)F 1772584868 XCLHTQZCZPUZQA-OAHLLOKOSA-N 429.467 4.800 0 1 IJAF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@]2(O)C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356459159 ARFRYDAESWEWTO-UWCRVKIUSA-N 446.672 4.611 0 1 IJAF CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(=O)O)c3c2CCC3)ccc1O 3817462 LMEVODFUJDFMGQ-UHFFFAOYSA-N 448.313 4.972 0 1 IJAF CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccc2ccccc2n1 13559112 SBZGKSBBPDWLIK-IBGZPJMESA-N 427.545 4.708 0 1 IJAF Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(CN6CCCC6)c45)ccc32)c1 28817129 PDXYGSYLHJULFZ-UHFFFAOYSA-N 441.514 4.606 0 1 IJAF COc1ccc(C(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@H]4[C@H](C)C(=O)O[C@@H]4[C@@H]2[C@@H]3C)cc1 33886795 FSLWIQWUZSYLBI-UWMFWRHBSA-N 440.565 4.658 0 1 IJAF COc1c2c(c(CC=C(C)C)c3c1C(=O)[C@@H](O)[C@H](c1ccc(O)cc1)O3)OC(C)(C)C=C2 39144621 JTKUYJUDAWUVIH-YADHBBJMSA-N 436.504 4.771 0 1 IJAF biogenic CC(C)(C)OC(=O)NCc1noc(-c2nn(Cc3ccccc3Cl)c3ccccc23)n1 40891585 QICFOTBLBOVVMI-UHFFFAOYSA-N 439.903 4.813 0 1 IJAF Fc1ccc(-c2nc(N3CCN(c4ccccn4)CC3)nc3c2CCc2ccccc2-3)cc1 45319849 DRTHRPJYLXCRSD-UHFFFAOYSA-N 437.522 4.770 0 1 IJAF CCCCN(CCCC)C[C@]1(COCC)COc2ccc3c(C)cc(=O)oc3c2C1=O 49036040 YMMFNQLXLSJQPK-VWLOTQADSA-N 429.557 4.602 0 1 IJAF Cn1c(-c2ccc(NC(=O)c3ccno3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1 71329653 GYGISWPQEUFTKD-UHFFFAOYSA-N 433.899 4.846 0 1 IJAF C[C@@H](Sc1nnc(-c2ccc(NC(=O)c3cc4ccccc4s3)cc2)n1C)C(=O)O 73196073 PEPOAWDFVNSKMB-GFCCVEGCSA-N 438.534 4.514 0 1 IJAF Cc1cccc2cc([C@H](C)Nc3ncc(C(F)(F)F)c(N)n3)n(-c3ccccc3)c(=O)c12 88345916 DGXCZFNWOBRPQS-AWEZNQCLSA-N 439.441 4.863 0 1 IJAF Cc1c(OC2CCN(C)CC2)ccc2cc(NC(=O)Nc3ccc(Cl)cc3)c(=O)oc12 95585824 FLSYYBUQPHVVQC-UHFFFAOYSA-N 441.915 4.872 0 1 IJAF Cc1ccc(CNC(=O)[C@H](CCO)NCCCC(c2ccccc2)c2ccccc2)cc1 96915184 IMMJZNNHCPCRRW-MHZLTWQESA-N 430.592 4.564 0 1 IJAF O=C(c1ccc(C(F)(F)F)cc1)N1CCN2C(=O)c3ccccc3[C@]12c1ccc(F)cc1 103226488 SCNXHXZXRGTXIG-HSZRJFAPSA-N 440.396 4.657 0 1 IJAF Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)[C@@H]1CCCN1CC2 113109346 AIOLBXVVPXZRPR-DEOSSOPVSA-N 425.532 4.601 0 1 IJAF O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@@H]3c3nc4cc(F)c(F)cc4[nH]3)ccnc2N1 150325563 WOTKHIKKUSBOHB-BDTNDASRSA-N 446.413 4.555 0 1 IJAF COc1ncccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)c2)cc1 169695785 JMKFIYHFYVINGZ-LEWJYISDSA-N 448.544 4.625 0 1 IJAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3cccc(OCc4cccnc4)c3)oc2c1 204173672 WBCAIIKLMKSVCD-KRWDZBQOSA-N 426.476 4.719 0 1 IJAF Cc1nc(Nc2ccc(C(F)(F)F)cn2)cc([C@H]2CCCN(C(=O)c3ccccc3)C2)n1 221708104 KGRURMDYTQNQMW-KRWDZBQOSA-N 441.457 4.962 0 1 IJAF COC(=O)c1cc2nc(-c3ccc4c(c3)NC(=O)CS4)[nH]c2c(F)c1Nc1ccccc1 587043332 KRQWUSMDEAJXOI-UHFFFAOYSA-N 448.479 4.943 0 1 IJAF O=C(CSCc1nc2ccnc(Br)c2[nH]1)Nc1ccc(C(F)(F)F)cc1 587113399 IZMWWOWYGPYZBJ-UHFFFAOYSA-N 445.264 4.611 0 1 IJAF COc1ccc2c(c1)CC[C@@](N)(c1nc3cc(C(F)(F)F)c(Br)cc3[nH]1)C2 587246559 HGSQMONCPQKLAC-SFHVURJKSA-N 440.263 4.696 0 1 IJAF CCCCOc1cc2nc([C@@]3(N)CCc4cc(OC)ccc4C3)[nH]c2cc1Br 587247350 PVUKBMFBIXLLIO-JOCHJYFZSA-N 444.373 4.856 0 1 IJAF CCCCOc1cc2nc([C@]3(N)CCc4cc(OC)ccc4C3)[nH]c2cc1Br 587247351 PVUKBMFBIXLLIO-QFIPXVFZSA-N 444.373 4.856 0 1 IJAF C[C@@]1(c2ccc(N3CCCC3=O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587343921 LEKXPBJGITZMLT-AHWVRZQESA-N 431.463 4.932 0 1 IJAF O=C1c2ccc(O)cc2O[C@@](Cc2ccncn2)(c2ccccc2)[C@@H]1c1ccc(F)cc1 587351227 ZLDDIBGBROWBGE-RSXGOPAZSA-N 426.447 4.818 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1c[nH]c(Br)c1Br)CC2=O 587459017 MNDGBXCZOXGBBO-CYBMUJFWSA-N 429.108 4.904 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCNc1cccc(Br)c12 587548799 VOQJFZLBYVLUBF-SIKLNZKXSA-N 438.277 4.827 0 1 IJAF Cc1nn(C(=O)OC(C)(C)C)c(C)c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587578961 BZVIWMIDGMNZEL-SIKLNZKXSA-N 436.464 4.692 0 1 IJAF O=C(CSc1ccccc1F)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655571 NNKQBDGDPZEOGG-UHFFFAOYSA-N 426.419 4.913 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ncc(F)cc2Br)N1 587736450 VYEMKYWUVUCHCP-ZKANADHPSA-N 432.106 4.683 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2ccccc2O)(c2ccco2)N1 587828387 NBAWJYIMNSIDET-DMZKTXOQSA-N 444.300 4.938 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H](C)Oc1cccc(Cl)c1 587869049 ZFBMCSYSCUYKML-LLVKDONJSA-N 425.794 4.734 0 1 IJAF Fc1ccc(-c2csc3n[nH]c(N4C[C@H]5C[C@H]4C[C@H]5OCCN4CCCC4)c23)cc1 653633715 QMHPSOGLOHJSQM-IMFGXOCKSA-N 426.561 4.510 0 1 IJAF Cc1ccc([C@]2(C(F)(F)F)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963153604 WPJMEEBMGRVJPJ-AUUYWEPGSA-N 442.459 4.504 0 1 IJAF Cc1cc2c(cc1O)[C@](c1ccc(F)c(C)c1)(c1ccccc1Cl)N[C@H](C(=O)O)C2 963523477 HXLZVDUIXKGNRX-URXFXBBRSA-N 425.887 4.692 0 1 IJAF CC=C(C)c1cc(O)c(C)c(O)c1C(=O)Oc1cc2c(c(O)c1C)C(=O)O[C@@]2(C)CC 2356733876 DAFJHRXBVKKWQR-DEOSSOPVSA-N 426.465 4.858 0 1 IJAF O=C(NCCc1ccccc1F)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccsc1 769212 AGOWXSFBWSTRMP-TZIWHRDSSA-N 428.916 4.991 0 1 IJAF COc1ccc(-c2noc(-c3ccc(Cl)cc3F)c2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 774014 ZRJNDGVPIJUNTB-MOPGFXCFSA-N 444.890 4.843 0 1 IJAF COc1ccccc1CCNc1ncc(C(=O)N(C)CC(C)C)c(-c2ccccc2F)n1 82151164 FNGUIVPRQXUPDA-UHFFFAOYSA-N 436.531 4.674 0 1 IJAF CCOC(=O)C1=C(C)N(c2ccccc2)C(C)=C(C(=O)OCC)C1c1ccc2c(c1)OCO2 96917764 VRQKLUMNOJGWTK-UHFFFAOYSA-N 449.503 4.693 0 1 IJAF CC(C)N(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H]1CCN(Cc2ccccc2)C1 114100588 WZKVUKPCVXNCNI-NRFANRHFSA-N 442.987 4.760 0 1 IJAF N[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2cccc(-c3cc(F)cc(F)c3F)n2)C1 139435935 BCPIVSDHNQBACL-HIFRSBDPSA-N 426.442 4.798 0 1 IJAF CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C[C@@H]5CCCC[C@@]54C(C)=O)[C@H]3CC(=O)[C@@]2(O)C1 253612238 DMAXEADUOQCSHM-IBGBJQELSA-N 444.612 4.630 0 1 IJAF CC(C)(C)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2n1 586957513 CIZNQFQXAVGBSY-AHRSYUTCSA-N 438.597 4.950 0 1 IJAF COC(=O)c1cc(Cl)c2[nH]c(Cc3csc(NC(=O)Nc4ccccc4)n3)nc2c1 587019588 QFPFOTBRYBHXBF-UHFFFAOYSA-N 441.900 4.694 0 1 IJAF Cc1ccc2nc(Cn3nc(C4CC4)c4c(C(F)F)cc(-c5cnn(C)c5C)nc43)[nH]c2n1 587130848 YIWAJTVYCNAXAN-UHFFFAOYSA-N 448.481 4.583 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3c(Cl)ccc(F)c32)[C@H]1c1ccc(F)cc1 587340666 YQKCWXLCYJHMOE-JTSKRJEESA-N 427.790 4.530 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@@H]([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1 587342073 YPKWZTBRQIWRIM-RQYMNKHTSA-N 441.499 4.906 0 1 IJAF CC(C)(C)OC(=O)N1CCC[C@@H]1[C@H]1COCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517678 RZWNMRAKNXULKJ-IPVFLDMMSA-N 441.568 4.705 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1cccnc1)c1ccc2c(c1)CCO2 587589933 YWNZTKUWEUQVFN-IGKIAQTJSA-N 437.451 4.628 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](C(=O)c2ccc(Br)cc2)N1 587678389 JUQAZUQGFPJUGY-FVMDXXJSSA-N 427.111 4.809 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Br)cc3c2OCC3)N1 587678968 LGSWCSNBZDRMTJ-XLFHBGCDSA-N 441.138 4.909 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Cl)cc2)(c2cncnc2)N1 587696814 FSZWJEIXAFDQQQ-MPBGBICISA-N 432.724 4.858 0 1 IJAF COc1cccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1OCC(F)F 587718875 OYDGWFLMNPSIFO-MLCYQJTMSA-N 430.264 4.864 0 1 IJAF Cc1ccc([C@@]2(CC(=O)C(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587722802 SXYXGNPIWZSPIK-MPBGBICISA-N 426.276 4.899 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(NC(=O)OC(C)(C)C)nc2)N1 587742408 KXORXBYLMAYHSF-ADLMAVQZSA-N 436.325 4.954 0 1 IJAF COc1ccc2cc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(OC)nc2c1 587775865 AIMRXSXQXXIHIP-BIBXISHDSA-N 431.305 4.777 0 1 IJAF COc1ccc2cc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(OC)nc2c1 587778346 MFYIYGHZLVRXNP-BIBXISHDSA-N 431.305 4.777 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(C3CCCCC3)cc2)(C(O)O)N1 587828312 SFKFTCSXVNJIJF-PSLXWICFSA-N 448.376 4.724 0 1 IJAF COc1ccccc1[C@@]1(CC(=O)C(F)F)NC2(CC2)Cc2ccc(Br)cc21 961617795 WDCRAIPOWNZOKA-OAQYLSRUSA-N 436.296 4.604 0 1 IJAF CCOC(=O)c1c(N)sc2c1CCC[C@]21c2ccsc2CCN1Cc1cccn1C 962396433 GXOVKLNPCHOVIV-QHCPKHFHSA-N 441.622 4.545 0 1 IJAF CC(=O)OC[C@@]1(c2ccc(C)cc2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962645112 SAGOYWLHQWIGEF-XTEPFMGCSA-N 426.560 4.549 0 1 IJAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2ccc(Sc3ccccn3)o2)N1 962705596 NVWGORSWJTYUNK-KSSFIOAISA-N 438.402 4.672 0 1 IJAF Cc1cccc(Nc2nc(C)c([C@@]3(C)N[C@@H](C(=O)O)Cc4c3cnc3ccccc43)s2)c1 963238395 YTOQVIXDAVXTEB-BWKNWUBXSA-N 444.560 4.914 0 1 IJAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@H](c2ccc(OCc3ccc(F)c(F)c3)cc2)N1 963238459 ZDJRDVJDMIJFOK-DQEYMECFSA-N 446.453 4.780 0 1 IJAF Cc1c(N(Cc2ccccn2)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12 1772570134 UFPGRAYJWQFBKN-UHFFFAOYSA-N 438.530 4.698 0 1 IJAF CC(C)n1cc(C(=O)c2ccnc(NC(=O)Cc3ccc(F)cc3F)c2)c2cnccc21 1772585211 KNLXATRXDQUIHG-UHFFFAOYSA-N 434.446 4.703 0 1 IJAF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@]2(O)C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@@]4(C)C3=CC[C@@]12C 2356587689 UINOLJHENPVVMP-PDMFGFMASA-N 444.656 4.531 0 1 IJAF O=C(O)Cc1ccccc1Cn1nnc(-c2cccc(/C=C/c3ccc4ccccc4n3)c2)n1 13452821 KSYNQUDLDYBVDF-WYMLVPIESA-N 447.498 4.734 0 1 IJAF CCOCc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1 28768938 HNYLNDUVGSJOGD-UHFFFAOYSA-N 425.407 4.908 0 1 IJAF CN(C)C12C[C@H](OC(=O)CN3CCCC3)C([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2 28863296 YKKIOWWYLWUABG-DUUZSFGBSA-N 432.608 4.676 0 1 IJAF Cc1ncccc1Oc1ccc(NC(=O)N2CCc3c(Br)cccc32)cn1 29485604 RGCDNHUOXKLDSY-UHFFFAOYSA-N 425.286 4.934 0 1 IJAF CCn1c(=O)n([C@H]2CCCN(c3ccnc(-c4cc5ccccc5o4)n3)C2)c2ccccc21 71318543 HNAXTPUAJURCOW-IBGZPJMESA-N 439.519 4.868 0 1 IJAF COc1cc2nc(N3CCN(c4cc(C)ccc4C)CC3)nc(NCC(C)C)c2cc1OC 82128447 VVOHNSDXKVQSHM-UHFFFAOYSA-N 449.599 4.658 0 1 IJAF Cc1c(CC(=O)Nc2ccc(C(=O)O)cc2)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 95582514 UFEROAHWNDRTGL-UHFFFAOYSA-N 445.471 4.914 0 1 IJAF COc1ccc([C@]2(O)C[C@@H](C(=O)O)N(CCC=C(c3ccccc3)c3ccccc3)C2)cc1 95597326 CNCPOKNNPOQCFV-XCZPVHLTSA-N 443.543 4.564 0 1 IJAF C[C@H]1C/C=C/C[C@H](c2cccc(Cl)c2)NC(=O)[C@H](C)N(C)C(=O)c2ccccc2O1 95664940 PYMAUDDQBOVGEE-YCHLZHKOSA-N 426.944 4.775 0 1 IJAF COC(=O)[C@@H]1CCCN1CCCCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1C 96271261 AGNFQCKJPUBONH-QFIPXVFZSA-N 449.547 4.955 0 1 IJAF COP(=O)(OC)[C@@H](OC(=O)COc1ccc(Cl)cc1C)C(Cl)(Cl)Cl 103296730 JSOHKFHOSUAQIS-GFCCVEGCSA-N 440.043 4.753 0 1 IJAF [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccccc3C(=O)O)C2=S)cc1C(F)(F)F 167538477 ISHYUKCTQJMYPL-UHFFFAOYSA-N 433.411 4.871 0 1 IJAF COc1ccc([C@H]2[C@@H](C(=O)C(C)C)C(=O)C(=O)N2c2ccc(-c3ccsc3)cc2)cc1 169695657 BGWBZUWZCXUUHA-VXKWHMMOSA-N 433.529 4.922 0 1 IJAF COc1ncccc1[C@H]1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccco2)nc1 169696984 XMVKTHNWRJIGOA-FQEVSTJZSA-N 429.480 4.516 0 1 IJAF COC(=O)c1c(-c2ccc(O)cc2)c(-c2ccc(O)cc2)cn1CC(=O)c1ccc(O)cc1 238766978 FVVWYKSWWVYXHE-UHFFFAOYSA-N 443.455 4.608 0 1 IJAF CCCC[C@@H]1C(=O)Nc2cc(NC(=O)Nc3ccc(F)cc3)c(N3CCOCC3)cc21 473097994 DXUQSKDHHOTPQX-KRWDZBQOSA-N 426.492 4.532 0 1 IJAF COc1cc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2cc1Cl 586961749 SUXURRGGBVPAJU-UAOJZALGSA-N 445.972 4.919 0 1 IJAF O=C1COc2cc(Br)ccc2N1CCc1nc2cc(Cl)cc(Cl)c2[nH]1 586999829 IUTWFPOHMPCIKM-UHFFFAOYSA-N 441.112 4.600 0 1 IJAF Clc1cc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c2nc1Cl 587001139 LLOPIAHOQBJCQS-UPHRSURJSA-N 427.085 4.969 0 1 IJAF FC(F)(F)c1cc(Br)cc2nc(CSc3nnc(S)s3)[nH]c12 587025511 NMZGYZAOXKLYNW-UHFFFAOYSA-N 427.296 4.777 0 1 IJAF CC(C)(C)OC(=O)N1CCOC[C@H]1Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587103761 AKXXTLFUHUVNJW-QGZVFWFLSA-N 430.504 4.625 0 1 IJAF CNc1c(F)cccc1-c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587135648 LDDGONDHJRTLCZ-UHFFFAOYSA-N 430.892 4.865 0 1 IJAF CC(C)(C)c1ccc2nc(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2n1 587169808 ARLFPBOLPDURMU-UHFFFAOYSA-N 430.530 4.924 0 1 IJAF CC(C)(C)CC(=O)N1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587346492 RQDMHNAQWCWGNM-QFIPXVFZSA-N 425.500 4.688 0 1 IJAF COc1cc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OC(F)F 587558512 WRAKCAPLXJLWIF-CVDCTZTESA-N 428.387 4.879 0 1 IJAF CC(C)(C)OC(=O)Nc1ncccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587575520 CPNQMUDFIZMGKA-RXVVDRJESA-N 434.448 4.837 0 1 IJAF Cc1cncc(Oc2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)n1 587586626 IZEPTHGSUFCLGY-WIOPSUGQSA-N 426.428 4.986 0 1 IJAF CCOc1ccc(-c2nn(C(=O)Cc3csc(C)n3)c(=O)c3ccccc23)cc1OCC 587671530 SWLSGBBKISVSNN-UHFFFAOYSA-N 449.532 4.509 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(F)c(F)c2)(C2CCNCC2)N1 587726247 WJSUHRRPGKEHRZ-XUSGNXJCSA-N 439.319 4.644 0 1 IJAF COc1cc(OC)c2cc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cnc2c1 587778187 KYZKIJJWFBKVSH-WSVYEEACSA-N 431.305 4.777 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(c2ccc3c(c2)CCC3)N1 587825180 BMJPKJZNGALSGD-MCMMXHMISA-N 432.333 4.720 0 1 IJAF c1ccc(CN2CCN(C[C@@H]3COC(c4ccccc4)(c4ccccc4)S3)CC2)cc1 653700496 MCGVURXYCQBYSR-AREMUKBSSA-N 430.617 4.838 0 1 IJAF C[C@@]1(c2ccc(F)c(C(F)(F)F)c2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962669701 QDGFQKZPGBNGSB-FGZHOGPDSA-N 432.417 4.755 0 1 IJAF Cc1nn(-c2ccc(Cl)cc2)cc1[C@@H]1c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962676062 XJYRDEFJLPSECQ-WIOPSUGQSA-N 446.938 4.570 0 1 IJAF COc1cc(N(CC2CC2)c2ccc(F)c3ccccc23)cnc1C(=O)[C@@H]1C[C@H]1C(=O)O 1772636727 WTRVUWXJDQYQJK-RTBURBONSA-N 434.467 4.834 0 1 IJAF C[C@H](CC[C@@H](C)C(C)(C)O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356792942 KCMLIOHNIZXHAZ-UFMWZCJFSA-N 448.688 4.691 0 1 IJAF CCCCN1CC(=O)N2C[C@@H](c3ccccc3Cl)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2113731 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O=C(Nc1cccnc1)N1CC2(CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)C1 103260733 JQIWHNRTCHCRJK-UHFFFAOYSA-N 434.927 4.877 0 1 IJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCO2)C(=O)[C@@H]1CCN(Cc2ccccc2)C1 114097253 IFWUODJXJWQZMN-OAQYLSRUSA-N 442.987 4.618 0 1 IJAF O=C(NCCCCc1ccccc1)Nc1ccc2ncc(-c3cccc(C(=O)O)c3)nc2n1 169704113 VSIDPCHFTXOQLH-UHFFFAOYSA-N 441.491 4.534 0 1 IJAF CCS(=O)(=O)c1ccc2nc(-c3cc4cc(OC(F)(F)F)ccc4nc3C)[nH]c2c1 587122621 VECOAHJCNSSTBK-UHFFFAOYSA-N 435.427 4.779 0 1 IJAF N[C@@H](Cc1ccc(I)cc1)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587185120 XIFHQJHYZJTGKP-LBPRGKRZSA-N 449.189 4.568 0 1 IJAF CCCCN(Cc1nc2cnnc(O)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193366 ZPENPYRXGHEZAK-UHFFFAOYSA-N 443.507 4.610 0 1 IJAF O=C1Oc2cc(O)ccc2C(=O)[C@H]1[C@H](Cc1cc2c3c(cccc3n1)CC2)c1ccccc1 587216712 KLEPNHJWSCXPSS-ATIYNZHBSA-N 435.479 4.783 0 1 IJAF Nc1cccc(C(=O)O)c1-c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 587248513 ROUKGEGUURRAHJ-UHFFFAOYSA-N 440.381 4.781 0 1 IJAF O=C1c2ccc(O)cc2O[C@](CC2OCCO2)(c2cccc(F)c2)[C@@H]1c1ccc(F)cc1 587330870 GCBXFMQKCHAFGQ-ILBGXUMGSA-N 438.426 4.688 0 1 IJAF CC(=O)N1CC[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccc(F)cc2C1 587335138 NXZZVPRLVDUTMY-AZGAKELHSA-N 449.453 4.677 0 1 IJAF C[C@@H]1C(=O)Oc2ccc(Cl)cc2[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587336679 ZDTZZLRGNSELKS-WEIJOQNKSA-N 438.838 4.994 0 1 IJAF C=CN1CC[C@H]([C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O 587343267 JGNXTKQYRROCMO-LLGBQNBKSA-N 443.474 4.778 0 1 IJAF COc1cc2c3c(c1)O[C@@](c1ccc(C)cc1)([C@@H](C)Oc1ccc(C=O)cc1)[C@@H](C2)C3=O 587438571 GQPWMJTZMXZBNZ-OVEGOBCQSA-N 428.484 4.927 0 1 IJAF COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1cc4cc(C(=O)O)ccc4o1)[C@@H](C2)C3=O 587455135 JPVVYHTUVBYMQA-AFMDSPMNSA-N 426.424 4.831 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1cnn(-c3cccc(Br)c3)c1)CC2=O 587458785 UIXKHTRBFDCYQG-FQEVSTJZSA-N 427.298 4.999 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC[C@H](NC(=O)OC(C)(C)C)C/C1=C\N(C)C)CC2=O 587469114 IJIMZSBNUIPLDV-GGLBEFIFSA-N 444.572 4.571 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)c2ccccc2O[C@H]1c1ccc(O)cc1 587481287 BGLQCFSNSGFBES-UIOOFZCWSA-N 430.456 4.771 0 1 IJAF Cn1ccnc1COc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587579633 VHMMIHOFPDRLJP-BVAGGSTKSA-N 442.471 4.582 0 1 IJAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1ncnc2sc3c(c12)CCC3 587657180 PCKCZEYOGRSARX-UHFFFAOYSA-N 432.455 4.824 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCOc3ccc(Br)cc32)N1 587679901 GBGKKLNRRXKSPH-MGNBDDOMSA-N 441.138 4.911 0 1 IJAF COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1cc(C)cn1 587755933 BUSIGSOWEJXWKG-FPTDNZKUSA-N 444.348 4.774 0 1 IJAF COc1ccc2nc(OC)c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cc2c1 587777460 IASWYWNTEBYJHH-GIPWTMENSA-N 431.305 4.777 0 1 IJAF COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OC(=O)C1CC1 587811399 ZXLJFHJKICAOHL-BIBXISHDSA-N 434.305 4.536 0 1 IJAF CCOC(=O)[C@@]1(c2ccc(SC)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587845868 ONXJDAXYINUXKF-YUNKPMOVSA-N 438.362 4.651 0 1 IJAF COc1ccc([C@@H]2[C@@H](C(=O)N3CCCC3)c3ccccc3C(=O)N2C2CCCCC2)cc1 618004797 HHRHSSQIRJTIIO-LOSJGSFVSA-N 432.564 4.931 0 1 IJAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@H](c2ccc(COc3c(Cl)cccc3Cl)o2)N1 962925533 VRGSFAVRHRYOPQ-LPHOPBHVSA-N 436.266 4.993 0 1 IJAF CC(C)(C)OC(=O)NCCOc1cccc([C@@H]2c3ccc(F)cc3C[C@H]3CCCN32)c1 963088317 DUVWFXPRKGNXIS-NFBKMPQASA-N 426.532 4.839 0 1 IJAF COc1ccc2c(c1OC)[C@H](c1ccc([C@H]3C[C@H]3C)o1)N(C(=O)c1ccccc1N)CC2 963138478 IXIYRSSNKDKASQ-SKDDIYDISA-N 432.520 4.790 0 1 IJAF COc1cc2c(cc1OC)[C@H](c1cccc3ncsc13)N(C(=O)c1ccccc1N)CC2 963151399 WQCSQMABSODVEN-QHCPKHFHSA-N 445.544 4.684 0 1 IJAF Cn1c(C(=O)Nc2ccccc2COc2ccc(O[C@@H]3CCNC3)cc2)cc2sccc21 1772616636 CMAZUZORDXKXGI-HXUWFJFHSA-N 447.560 4.812 0 1 IJAF O=S1(=O)c2ccc(Oc3cc(F)cc(Cl)c3)c(C(F)(F)F)c2[C@@H](O)C1(F)F 1857644519 CJALQIMLCKESQF-CYBMUJFWSA-N 432.725 4.704 0 1 IJAF COc1cccc(N=c2[nH]c(-c3cccnc3)nc3ccc(NC(=O)c4cccnc4)cc23)c1 1857745287 YIKXLYCLWMHKIQ-UHFFFAOYSA-N 448.486 4.513 0 1 IJAF O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(F)c(Br)c1 1857751667 UJZJQTZPMQOGRU-UHFFFAOYSA-N 425.729 4.637 0 1 IJAF C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)Cc3sc(NC(=O)Cc4cccs4)nc3[C@H](C)[C@@H]21 2356311711 BGRLQULKXSPNMP-KFTMPYRGSA-N 430.595 4.639 0 1 IJAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@](C)(O)CO2 2356486783 DONLQZCYNNQRBN-HFIVOHMFSA-N 432.645 4.909 0 1 IJAF CC(=CCCC1=C[C@H](O)OC1=O)CCC=C(C)CCC[C@H](C)C[C@]1(O)C=C(C)C(=O)O1 2356793120 HBBOOIVUWYWXEF-UWUFEASWSA-N 432.557 4.629 0 1 IJAF CCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(C)cc1 61947054 GSTVLBKJTIJBGO-NQIIRXRSSA-N 433.957 4.964 0 3 IJAF CCOc1ccccc1-c1onc(-c2ccccc2F)c1C(=O)N[C@H](CO)[C@H](C)CC 775054 DCAJHKHQUKOZJP-DNVCBOLYSA-N 426.488 4.683 0 1 IJAF O=C(NCCOc1ccccc1)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(F)cc1Cl 4051699 FTDMEMDXLLDVMV-GMAHTHKFSA-N 438.886 4.766 0 1 IJAF O=C(O)C[C@H](O)C[C@H](O)COc1c(Cl)cc(Cl)cc1C(F)(F)C1CCCCC1 13824745 HBEFJWHMKNJWPE-KGLIPLIRSA-N 441.298 4.631 0 1 IJAF CCc1nc(N)nc(NCCc2ccccc2)c1-c1ccc2c(c1)N(CCCOC)CCC2 24801045 DGNIHJBLLNEWQZ-UHFFFAOYSA-N 445.611 4.732 0 1 IJAF in-vitro C[C@]12C=CC(=O)N[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)N3CCCc4ccccc43)CC[C@@H]12 26955181 RRUPVLIBPJJDSA-OSOLDKCGSA-N 432.608 4.879 0 1 IJAF CC[C@H](Cc1ccc(OC)c(C(=O)N(C)CCc2ccc(C(F)(F)F)cc2)c1)C(=O)O 27180182 GRGHAQBBBMCNTF-QGZVFWFLSA-N 437.458 4.682 0 1 IJAF C[C@H](C(=O)NCCCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 35050526 XXBSRLZDUBIABE-MYXKBYKWSA-N 431.617 4.543 0 1 IJAF CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCC3)nn12 64549386 GULRCMUDALRRBE-UHFFFAOYSA-N 435.524 4.517 0 1 IJAF COCCn1c(-c2ccc(Cl)cc2)nc2c(NCCc3cccc(F)c3)ncnc21 82179489 VILAIGKZDXIQPO-UHFFFAOYSA-N 425.895 4.587 0 1 IJAF CCCCCNc1ncnc2c1nc(CC(C)C)n2CCCCOC(=O)C(F)(F)F 82186649 BLAKIIBTUNEBJF-UHFFFAOYSA-N 429.487 4.513 0 1 IJAF C[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(Oc4cccc(F)c4)cc3)cc2)CCN1 95598475 ZTLGBFMVWFPEQP-IBGZPJMESA-N 433.527 4.688 0 1 IJAF Cc1cc(C)n2nc(SCc3nnc(SCc4cccc(Cl)c4)s3)nc2n1 96928630 CEOIMHURNNYXGE-UHFFFAOYSA-N 435.003 4.831 0 1 IJAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC2CCCCC2)[C@H]1c1[nH]c(CC)nc1Cl 103287055 RHQCRQWHKLXWGE-IBGZPJMESA-N 449.979 4.547 0 1 IJAF COc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3nc(SC)nc(O)c32)cc1OC 103948639 KVBHCSQBGQCPKV-MRXNPFEDSA-N 427.526 4.771 0 1 IJAF CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc(Br)c2)C2=C(O)CCCC2=N1 104075932 MADVUKYVLOFMRJ-JXFKEZNVSA-N 446.341 4.980 0 1 IJAF Cc1ccc(-c2cc(C(=O)NCc3cnc(C)nc3)cc(-c3snnc3C(C)C)c2)nc1 114291604 DRWUOGAXURZYOQ-UHFFFAOYSA-N 444.564 4.727 0 1 IJAF CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@](C)(O)[C@@H]2C[C@@H]1OC(=O)c1ccc(C(C)(C)C)cc1 169349983 FSQLOSPQKAXRCC-GFLOEBCWSA-N 426.553 4.568 0 1 IJAF Brc1cccc([C@H]2C[C@H](c3ccccc3Br)N3NN=NC3=N2)c1 221961748 RCAPLHGMKCGGHB-HUUCEWRRSA-N 435.123 4.941 0 1 IJAF FC(F)(F)COc1nc(C(F)(F)F)ccc1-c1nc2nccc(Br)c2[nH]1 587092231 SQZJSTKYYFGFEC-UHFFFAOYSA-N 441.129 4.742 0 1 IJAF FC(F)(F)c1nn(CCc2nc3ccnc(Br)c3[nH]2)c(C2CC2)c1Cl 587117160 QBESDJVUTMISIV-UHFFFAOYSA-N 434.647 4.709 0 1 IJAF O=S(=O)(Nc1ccc(F)cc1)c1ccsc1-c1nc2cc(Cl)c(Cl)nc2[nH]1 587167759 RLWYOTKYELHEHU-UHFFFAOYSA-N 443.312 4.933 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2-c2nn(Cc3ccon3)c3cccc1c23 587392922 XPBKXLINNSXIST-MHZLTWQESA-N 448.482 4.853 0 1 IJAF CC(C)(C)OC(=O)NC[C@H](Cc1cccnc1)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587513428 SKFGZLDSVFZYLG-CVDCTZTESA-N 436.552 4.678 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCOc1ccc(Br)cc12 587538865 CCENUNIIURDKHQ-KNQAVFIVSA-N 439.261 4.794 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(Cl)ccnc1Br 587548059 RSYFREGXNPLVLM-CRAIPNDOSA-N 432.657 4.906 0 1 IJAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cn1cc(C)cn1 587578588 ATDZTIJNNCMDNO-JYFHCDHNSA-N 442.471 4.657 0 1 IJAF Cc1nn(C)cc1-c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1N1CCOCC1 587628148 OUIMIJJSBMNVCZ-UHFFFAOYSA-N 432.368 4.751 0 1 IJAF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(Br)c1O 587677398 LASOBGIHFRYVFN-PWJLMRLQSA-N 445.126 4.689 0 1 IJAF COc1cc(Br)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1O 587678597 OUZIXOOKDBBRNG-QPFGOUBPSA-N 445.126 4.689 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Cl)cc2)(c2cnccn2)N1 587705546 YDHZZRJHFNKKTP-ODXCJYRJSA-N 432.724 4.858 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)N1 587775509 SUGRHNHHKBIWQD-KZULUSFZSA-N 439.369 4.811 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ccc(C(=O)O)c(O)c3)o2)N1 587831067 VRPNYZVKBCOLLO-FVINQWEUSA-N 446.272 4.876 0 1 IJAF C[C@H]1CCCCN1C(=O)C[C@]1(C)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961782723 ZOPINCRMNZKVGR-HFJWLAOPSA-N 441.616 4.844 0 1 IJAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@H](c3csc(-c4cccc(F)c4)n3)N12 962649578 XTDQJIIIYPGKFY-RDPSFJRHSA-N 433.508 4.685 0 1 IJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](CC(=O)Nc2cccc(OC)c2)(c2cccnc2)N1 962952012 PPKWVAOFRBHVEX-XHCCPWGMSA-N 440.547 4.768 0 1 IJAF CCCS(=O)(=O)NC[C@@H]1C=C(C)[C@@H](Cc2nnc(-c3ccccc3F)o2)C[C@H]1C(C)C 2356316876 XNKVIAGUKPVUSV-HBFSDRIKSA-N 449.592 4.602 0 1 IJAF C[C@H]1CO[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@H]2C)[C@H](O)C1 2356480546 IAVFKUUCHOFYAF-RLRRQZFGSA-N 432.645 4.765 0 1 IJAF COc1ccc(-c2onc(C(C)(C)C)c2C(=O)NCc2ccccc2F)c(OC)c1OC 775947 VXDUXQSCPFMGBV-UHFFFAOYSA-N 442.487 4.734 0 1 IJAF COc1ccc(-c2nc(CCCCCCc3nnn[nH]3)oc2-c2ccc(OC)cc2)cc1 2014190 ROBVVNMLFGDLIT-UHFFFAOYSA-N 433.512 4.885 0 1 IJAF investigational C[C@@H](CN(C)C)NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cccc2ccccc12 4206197 HZJUPODAKYILTE-IGUJJWBZSA-N 435.955 4.651 0 1 IJAF CC(C)(C)c1cc(C(=O)O)c2c(c1)C(=O)O[C@@]2(c1ccccc1)c1ccccc1C(=O)O 5808171 CPVHTLBAPQBHQF-SANMLTNESA-N 430.456 4.843 0 1 IJAF C=Cc1cc(S(C)(=O)=O)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3 6013369 RIKJRAMLNGTGHN-MRXNPFEDSA-N 443.952 4.894 0 1 IJAF CCCCN(CC)c1nc(C)nc2c1nnn2-c1ccc(SC)cc1Br 13794951 CDPVOPWWVOFREX-UHFFFAOYSA-N 435.395 4.630 0 1 IJAF O=C(O)COc1cccc(-c2ocnc2-c2nnc(-c3ccccc3)n2-c2ccccc2)c1 13834193 JQQKBSVWCFVHIF-UHFFFAOYSA-N 438.443 4.720 0 1 IJAF O[C@H](Cc1ccccc1)CN1CCN2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1 29056521 WRZZCPUVRXRVCC-IARZGTGTSA-N 426.604 4.571 0 1 IJAF in-vivo CC(C)Oc1ccc([C@H](NC2CCN(C(=O)OC(C)(C)C)CC2)c2cccnc2)cc1 72185089 HGDIETCJEPAMKS-QHCPKHFHSA-N 425.573 4.947 0 1 IJAF Cc1sc2ccccc2c1C(=O)N1CCC(N2CCC[C@@]3(C2)CC(C)(C)OC3=O)CC1 73139701 DKKUDYHDGKYYJW-VWLOTQADSA-N 440.609 4.622 0 1 IJAF O=C(Nc1ccc(-c2nnc(NCCCN3CCCCC3)o2)cc1F)c1ccccc1F 84632461 PQAMCOCBWGNJOS-UHFFFAOYSA-N 441.482 4.555 0 1 IJAF Nc1cc(F)c(-c2c(F)cccc2F)nc1C(=O)Cc1cnccc1[C@@H]1CCC[C@H](N)C1 96177743 MFIFMKYFXPJZAQ-HIFRSBDPSA-N 440.469 4.553 0 1 IJAF COc1ccccc1OCCN(C)C[C@H](COc1cccc2c1c1ccccc1n2C)OC 96939432 HEAZUQZTGPTWOT-HXUWFJFHSA-N 448.563 4.745 0 1 IJAF Cc1nc(-c2cc(C(=O)N3CC(F)(c4ccc(C#N)cc4)C3)c(C)cc2C2CCC2)n[nH]1 219038478 QQWSNUCKIMBENB-UHFFFAOYSA-N 429.499 4.549 0 1 IJAF COC(=O)c1cccc(NC(=O)Cc2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)c1 586997534 SILFWLVWJBZVEL-UHFFFAOYSA-N 436.467 4.722 0 1 IJAF FC(F)COc1cccc(-c2nc3c(OC(F)(F)F)cc(Br)cc3[nH]2)n1 587125105 QXMAYAHANDAPMO-UHFFFAOYSA-N 438.150 4.930 0 1 IJAF COC(=O)c1cc(Br)c2[nH]c(-c3ccc(Br)cc3F)nc2c1 587142877 OWSAHPWTPKGAAO-UHFFFAOYSA-N 428.055 4.681 0 1 IJAF CN[C@H](c1cccnc1)c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 587220482 CLBILPQTIFNEDS-GOSISDBHSA-N 425.414 4.538 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OC)c(I)c1)CC2=O 587471170 JEYDVBHTYBLASO-SFHVURJKSA-N 438.261 4.664 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(Br)cc(F)c1O 587557600 NPHRRXNFAPYWCE-UZLBHIALSA-N 431.213 4.702 0 1 IJAF CC1(C)CN(C(=O)OC(C)(C)C)C[C@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587582912 PEQWIPQYXJRSSH-CLOONOSVSA-N 439.508 4.760 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H]2CCCCN2C(=O)OC(C)(C)C)N1 587758203 CCHMKPLVMIYBAP-MRAWALMUSA-N 427.358 4.953 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)([C@H]2CC[C@@H](C(=O)O)C2)N1 587828137 RSCNMZMURPFTSW-MEEIJBJRSA-N 432.333 4.867 0 1 IJAF O=C(CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21)NCCC1=CCCCC1 618006338 FXJLFBILOVOION-UHFFFAOYSA-N 435.955 4.531 0 1 IJAF Cc1cccc([C@]2(c3ncccc3C)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1 962956136 BMEPKJZYFOORFK-JPYJTQIMSA-N 428.866 4.521 0 1 IJAF COc1cccc2c3c(cnc12)CCN[C@@]3(c1cccc(OC(C)=O)c1)c1cccs1 963059212 SWCKBFCOGOUDJQ-VWLOTQADSA-N 430.529 4.668 0 1 IJAF CCOC(=O)c1c(C)ccnc1-c1ccc([C@@H]2N[C@H](C)Cc3c(OC)ccc(OC)c32)cc1 963604703 DYNBXWZOQAAPRD-QUGAMOGWSA-N 446.547 4.875 0 1 IJAF O=C(N[C@@H](Cn1ccnc1)C(=O)c1ccccc1)c1ccc(-c2ccccc2)c(Cl)c1 1857547207 NCCFOEUBUFUOFD-QHCPKHFHSA-N 429.907 4.885 0 1 IJAF O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccsc3)nn2)c1 1857588252 UEVBHNUPZWVPRF-UHFFFAOYSA-N 430.533 4.828 0 1 IJAF COc1ccc(-c2c(CN)[nH]c3c(C4=CCCCC4)c(-c4ccccc4)nn3c2=O)cc1 1857619280 ATXSHEMYKZKNRA-UHFFFAOYSA-N 426.520 4.781 0 1 IJAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(F)cc3)N2C(=O)N1Cc1ccccc1 1911582749 UYOSJOUKQSGIHA-VWNXMTODSA-N 425.463 4.786 0 1 IJAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]1(O)CC[C@@H](C)CO 2356454948 BLAWZIKKZHLPBD-LXOIDOSGSA-N 434.661 4.748 0 1 IJAF CCCC(=O)O[C@@H]1C[C@]23[C@H](OC(C)=O)O[C@@H]4OC[C@H](CC[C@@H]2[C@]2(C)CCCC(C)(C)[C@@H]12)[C@H]43 2356787855 BRUFOMSQJNLMFR-VPMUPEHESA-N 448.600 4.839 0 1 IJAF CCOc1ccc(CCNC(=O)[C@H]2C(c3ccccc3OCC)=NO[C@@H]2c2ccoc2)cc1 4154416 CLAMDXJUMYYURP-UKILVPOCSA-N 448.519 4.528 0 1 IJAF CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCCCC3=O)o2)CC1 13743851 MRNMCWDQIHUANA-UHFFFAOYSA-N 439.600 4.682 0 1 IJAF Cc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)ccc1-c1ccco1 34393204 QXONQBDGROHEOE-UHFFFAOYSA-N 447.438 4.925 0 1 IJAF C[C@@H](c1ccccc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O 38334802 AIULETPMIOZKLN-GOEBONIOSA-N 429.513 4.688 0 1 IJAF COC(=O)C(=O)CCCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C 49807772 QXIPTNDFFFYUAL-KVWRIJGASA-N 446.628 4.900 0 1 IJAF O=S(=O)(Nc1cscn1)c1ccc(Oc2ccc(Cl)cc2-c2cn[nH]c2)cc1 95585776 KIPCITDTISFONH-UHFFFAOYSA-N 432.914 4.780 0 1 IJAF COc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)C2CCCCC2)[C@H](CO)N3C)cc1 95877817 ZTQPCHHBISJZCZ-ZSQFBXSQSA-N 434.580 4.643 0 1 IJAF Cc1ccc(-c2ncccn2)c(C(=O)N2C[C@@H](COc3ccc(F)cn3)CCC[C@@H]2C)c1 118682686 PVMCDLVEVSDOOK-OALUTQOASA-N 434.515 4.696 0 1 IJAF CCCc1ncc(Cc2ccc3cccc(OCC(=O)O)c3n2)c2cc(OC)c(OC)cc12 145096646 FGAVAMLNOPZBDS-UHFFFAOYSA-N 446.503 4.807 0 1 IJAF O=C(O)c1ccnc(-n2nccc2OCc2ccc(F)cc2/C=C/c2ccc(F)cc2)c1 146731982 MFXLJRSRCQXMLR-DAFODLJHSA-N 433.414 4.993 0 1 IJAF CC(C)(C)OC(=O)N1CCC[C@@H]1COc1c(C2CCC2)ccc(-c2cnc(N)cn2)c1F 224572262 FUOZTIMBHFJLBE-MRXNPFEDSA-N 442.535 4.911 0 1 IJAF N[C@@H](Cc1ccccc1Cl)c1nc2cc(Br)c(Br)cc2[nH]1 587059785 WMEHLWSOKHMGHN-LBPRGKRZSA-N 429.543 4.984 0 1 IJAF Cc1cc(-c2nc3c(F)c(F)c(Cl)cc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587123120 BOZPBJJJBACRAX-UHFFFAOYSA-N 425.766 4.731 0 1 IJAF O=C(COc1ccccc1-c1nc2cc(C(F)(F)F)cnc2[nH]1)Nc1ccccc1F 587153915 DVJOOLRELCQEPV-UHFFFAOYSA-N 430.361 4.800 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1-c1ccccc1)([C@H](CCCN)C(=O)O)O2 587391481 UHXNWVQZUZTKAI-AMGIVPHBSA-N 444.531 4.545 0 1 IJAF COC(=O)c1ccccc1[C@@]1(c2ccc(O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587521245 BOANQNIZZDAOSZ-MHZLTWQESA-N 428.484 4.967 0 1 IJAF Cc1[nH]c2ccccc2c(=O)c1CC[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587586231 JLJYJWAKXTWLEN-YIXXDRMTSA-N 441.483 4.895 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1nc(-c2ccc3c(c2)OCO3)cs1 587610635 GKFRNIKRKARJEW-NFBKMPQASA-N 445.452 4.947 0 1 IJAF Cn1c(SCC(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)nc2ccccc21 587661373 OUXBUJNSZPGCQK-UHFFFAOYSA-N 444.491 4.522 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2c(C(F)(F)F)nn(C)c2Cl)N1 587723822 YDOZXGLCQDLRJB-MLXNANBUSA-N 440.666 4.792 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H]2CCCN2C(=O)OCc2ccccc2)N1 587759912 ILQGRBZJEYCHPP-PUCZYUMASA-N 447.348 4.965 0 1 IJAF CCOC(=O)CC[C@@]1(c2cccc(C=O)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587800749 YUBSIWFMTQFXAE-PEBXRYMYSA-N 448.332 4.522 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1nc2cc3c(cc2s1)OCCO3 587864959 WVMCSBQUAQDNQA-UHFFFAOYSA-N 433.411 4.948 0 1 IJAF CCCN(CCCCN1CCN(c2ccccc2F)CC1)c1noc(-c2ccccc2)n1 653782590 NXRSINWAXMTGCN-UHFFFAOYSA-N 437.563 4.695 0 1 IJAF Cc1[nH]c2ccccc2c(=N)c1[C@@]1(C)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962948648 CITPCNCYDQMEIE-QHCPKHFHSA-N 441.497 4.889 0 1 IJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc3ccccc3nc2SCC(=O)OC)N1 962954038 XDKNLJNESCQVIN-UPCLLVRISA-N 431.561 4.995 0 1 IJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(c1cccc(CN2CCC2)c1)c1ccccc1F 963608515 LHQUMLVQDAGWJY-GDJIYFAZSA-N 446.566 4.875 0 1 IJAF COc1nc([C@H]2c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)c(C)cc1C 963905554 YOWFZAUYWCMDGX-XMSQKQJNSA-N 440.540 4.741 0 1 IJAF FC(F)(F)c1ccc(-c2nc(-c3cc4ccccc4nc3N3CCOCC3)no2)cc1 1772620245 JVFLCLRPLMUVPA-UHFFFAOYSA-N 426.398 4.807 0 1 IJAF Cn1c(=O)c2cc(NC(=O)Cc3ccccc3F)ccc2n1-c1ccc(C(C)(C)C)cc1 61930393 VXPPFENTRZQQLA-UHFFFAOYSA-N 431.511 4.947 0 3 IJAF CCOc1ccc(CCNC(=O)c2cc3ccccc3n2Cc2ccccn2)cc1OCC 169304804 HIUVMRYBYWUYBB-UHFFFAOYSA-N 443.547 4.855 0 3 IJAF COc1ccccc1-c1onc(-c2ccccc2Cl)c1C(=O)N[C@H]1CCCC[C@@H]1O 774595 SDYACHAXFAOJPA-ROUUACIJSA-N 426.900 4.704 0 1 IJAF CC[C@@H](C)[C@H](CO)NC(=O)c1c(-c2ccccc2Cl)noc1-c1ccccc1OC 774727 JSGILRDLLCCJHO-KDOFPFPSSA-N 428.916 4.807 0 1 IJAF O=C(N[C@@H]1CCCC[C@@H]1O)c1c(-c2ccccc2F)noc1-c1ccc(Cl)cc1F 775043 LUIMEAGUVARNML-MSOLQXFVSA-N 432.854 4.974 0 1 IJAF CC(=O)c1ccc(N2CCN(CCCCCC(=O)N[C@H]3CCCc4ccccc43)CC2)cc1 13586562 UHCPVWAOSVJECK-MHZLTWQESA-N 447.623 4.765 0 1 IJAF COc1cc2c(cc1OC)[C@H](c1ccc(Br)cc1)N(C(=O)NC(C)C)CC2 40949511 LSXIANRFRSVKGU-FQEVSTJZSA-N 433.346 4.532 0 1 IJAF COc1ccc(N2C(=O)c3ccccc3S[C@H]2c2ccc(S(C)(=O)=O)cc2)cc1 43069002 UOAHFKDLHQRAHA-QFIPXVFZSA-N 425.531 4.550 0 1 IJAF O=S(=O)(c1ccc(Cl)s1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1 45317188 ZWYBSWYYUMKRPV-QGZVFWFLSA-N 427.885 4.730 0 1 IJAF CC(C)=CC[C@@H](Cc1c(O)cc(O)c2c1O[C@H](c1c(O)cccc1O)CC2=O)C(C)(C)O 59775739 XSBKAPZUMVFRED-QKKBWIMNSA-N 442.508 4.501 0 1 IJAF biogenic COc1ccc([C@@H]2[C@@H](c3ccccc3)C(=O)N2Cc2cc(OC)c(OC)c(OC)c2)cc1 72120573 BTZGMLWYVOCNBU-DNQXCXABSA-N 433.504 4.588 0 1 IJAF COc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1 72139746 CDKNJCTWOIKHJC-DHLKQENFSA-N 428.532 4.541 0 1 IJAF COc1cccc([C@@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)Nc2ccc(C)cn2)c1OC 103540185 WFZCQABQGNNGCJ-QFIPXVFZSA-N 433.508 4.854 0 1 IJAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2ccc(Cl)cc2)[C@@]12C(=O)Nc1ccccc12 137430024 MYKNQGFFPPKBHQ-OTNCWRBYSA-N 448.906 4.655 0 1 IJAF C[C@H](Nc1ncc(F)c(N2C(=O)O[C@H](C)C2(C)C)n1)c1nc(-c2ccc(Cl)cc2)no1 142103195 NYTMZNISEVTUCT-WDEREUQCSA-N 446.870 4.616 0 1 IJAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2ccc(Cl)cc2)[C@@]12C(=O)Nc1ccccc12 169324613 MYKNQGFFPPKBHQ-WRALFONMSA-N 448.906 4.655 0 1 IJAF COc1ccc(NC(=O)Nc2ccc([C@H]3CN=C4c5ccccc5NC(=O)N4C3)cc2)cc1 206965657 OODJYAIGLDMWMA-KRWDZBQOSA-N 441.491 4.731 0 1 IJAF CCCSc1nc(NC[C@H]2CC[C@H](C(=O)O)CC2)ccc1C(=O)NC1CCCCC1 254133874 DXCCQDZRHQWJET-QAQDUYKDSA-N 433.618 4.949 0 1 IJAF CC(=O)c1c[nH]c2ccc(-c3cc(C)c(O)c(C)c3)nc2c1=N[C@H]1CC[C@H](CN(C)C)CC1 473165312 XJHYWAHLWAFFNT-XUTJKUGGSA-N 446.595 4.776 0 1 IJAF CCOc1ccccc1[C@](N)(c1nc2cc(Br)c(F)cc2[nH]1)C(F)(F)F 587091881 HJARAYQEYMVCPU-INIZCTEOSA-N 432.215 4.628 0 1 IJAF Cc1cc2[nH]c(-c3ccc(NS(=O)(=O)C(F)(F)F)c(C)c3)nc2cc1Br 587124858 MHVYNVHBXYSXLG-UHFFFAOYSA-N 448.264 4.871 0 1 IJAF CCOc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c(Br)c(Cl)c1O 587378290 UCKNKPHPWFFJGB-ZDUSSCGKSA-N 426.694 4.804 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccccc1)[C@H]1CCC[C@H]1C(=O)O 587608543 LHYCGMYGWQVHHS-BIWSICPKSA-N 430.456 4.750 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Br)c3c(c2)CCO3)N1 587685572 RODHZBFFOQEDRM-HUTHGQBESA-N 441.138 4.909 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C(F)(F)F)(c2cccs2)N1 587705791 NDROWUJJECTYFM-JDNHERCYSA-N 436.268 4.949 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@@H](NC(=O)OC(C)(C)C)C2)N1 587746415 ZMWBPUCMBGPESG-WVSMJXTDSA-N 427.358 4.785 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(OCc3nccn3C)cc2)N1 587754247 LAKOTCCIBMUJDU-PEBXRYMYSA-N 444.348 4.698 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2cccnc2)(c2ccc3c(c2)CCO3)N1 587771647 BZNLDZONZSWXDY-QKFKETGDSA-N 439.328 4.744 0 1 IJAF CC(C)CC(=O)[C@@H]1C(=O)CC(C)(C)C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587823089 OFQANPZXYROACY-PXROXKMBSA-N 438.381 4.938 0 1 IJAF Fc1cccc2c1[C@@](CN1CCN(c3ccccc3)CC1)(c1ccccc1)N1CCC[C@@H]1C2 963097433 FHSKDOJLFNMDCP-GGXMVOPNSA-N 441.594 4.912 0 1 IJAF CC(C)(C)OC(=O)NCCCCNCCCN(Cc1ccccc1)Cc1ccccc1 1857767205 VVARRMVKZRQCRD-UHFFFAOYSA-N 425.617 4.973 0 1 IJAF COC(=O)CC(=O)O[C@@H]1C[C@@H]2[C@H](OC(C)=O)C[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@]23CC[C@@]1(C)C3 2356468447 BVXCYBXEGSWALE-XQUIATLXSA-N 448.600 4.826 0 1 IJAF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)[C@H](OC)[C@]3(C)OC(=O)[C@H](C(C)=O)[C@@H]3C2=CO1 2356487909 QZLGZCZRBANJNY-BTECXCJQSA-N 432.944 4.991 0 1 IJAF CC(=O)[C@H](C)[C@H](O)C=CC(C)=C[C@@H]1C(=O)O[C@H](C(C)=CC=C[C@H](C)CC[C@@H](C)O)[C@H]1C 2356531492 ADWWLOBNTPXVSY-LPZSEVFNSA-N 432.601 4.552 0 1 IJAF C[C@@H]1[C@]2(CC[C@@H](C)CO2)O[C@@H]2C[C@H]3[C@@H]4CCC5=C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]12O 2356707398 VTMXTUBZCBSORC-WBHRXQROSA-N 430.629 4.829 0 1 IJAF CCCCc1nc2ccccc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 1552334 UBQWVSHGGMIXLR-UHFFFAOYSA-N 436.519 4.635 0 1 IJAF O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)c1ccccc1 3594411 LEZJNENLJRIIBJ-NRFANRHFSA-N 438.321 4.787 0 1 IJAF O=C(NCCOc1ccccc1)[C@H]1C(c2ccccc2)=NO[C@H]1c1c(F)cccc1Cl 4296141 HTHWYPPKAVRBKG-GMAHTHKFSA-N 438.886 4.766 0 1 IJAF CCCOc1ccc([C@@H]2C(=O)N(C3CCCCC3)CC(=O)N2C2CCCCC2)cc1OC 8583335 GUINWRIKLZDSLP-RUZDIDTESA-N 442.600 4.861 0 1 IJAF COc1ccc(C2(C(=O)NC[C@@H]3Cc4cccc(-c5cccnc5)c4O3)CCCC2)cc1 11969755 SPCNUAWQLXYNIV-QHCPKHFHSA-N 428.532 4.689 0 1 IJAF O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 12355195 MNROLFUOLVMVKW-ATVHPVEESA-N 448.529 4.502 0 1 IJAF CC1(C)C=Cc2c(cc(O)c3c(=O)c4c(oc23)-c2c(O)cc(O)c3c2[C@@H](C4)C(C)(C)O3)O1 13414430 OCZFLOUWXXGBPC-GFCCVEGCSA-N 434.444 4.572 0 1 IJAF biogenic COc1ccc2c(c1)CN(C(=O)c1ccccc1)N=C2Cc1c(Cl)cncc1Cl 13436009 SEZOJNSDVQCGGH-UHFFFAOYSA-N 426.303 5.000 0 1 IJAF CCN(CC)c1ccc(NC(=O)[C@@]2(NC(=O)OCC(C)C)CCc3ccccc3C2)cc1 13586595 YCQODYDMUXEBFQ-AREMUKBSSA-N 437.584 4.781 0 1 IJAF CCCc1nc(CC)c(C=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1Cl 26153308 BQGQWMOCPPBKOK-UHFFFAOYSA-N 434.931 4.759 0 1 IJAF COc1ccc(CN2c3cc(C(F)(F)F)ccc3S(=O)(=O)N(C)c3cccnc32)cc1 28637291 FJODNRYCXVMLQG-UHFFFAOYSA-N 449.454 4.586 0 1 IJAF C/C=C/C(=O)N1CC[C@@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2[C@H](C)[C@@H]3[C@@H]1C5 29403811 KJMQEBCKECVPBU-FJSDYPJESA-N 426.516 4.711 0 1 IJAF Cc1ccc2c(c1)C1(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC1)C[C@H]2CC(=O)O 45358606 QXZBMZCHBSRYEQ-SAHIFPJFSA-N 436.596 4.825 0 1 IJAF Cc1ccc2nc(SCC(=O)Nc3ccc4c(c3)CCC4)n(-c3ccccc3)c(=O)c2c1 64576360 UGDNVFYBVYKUCW-UHFFFAOYSA-N 441.556 4.914 0 1 IJAF O=C1CSC(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccc(Br)cc2)=N1 73315061 BCGJQZHTJZOQHC-INIZCTEOSA-N 434.746 4.883 0 1 IJAF CCCCNc1nc(NCCc2cccc(OC)c2OC)nc2cc(OC)c(OC)cc12 82129208 YHZXTXZEHQDNST-UHFFFAOYSA-N 440.544 4.531 0 1 IJAF CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cn(-c3ccccc3)nc2-c2ccccc2)NC(=O)N1 84632931 PKTCUUKYFGZSID-RUZDIDTESA-N 449.514 4.806 0 1 IJAF O=C(NCc1ccccc1)[C@@H](CCO)N1CCC(=C(c2ccccc2)c2ccccc2)CC1 96915185 TWSOJFGJOGAQAX-HHHXNRCGSA-N 440.587 4.652 0 1 IJAF CCCCN(CCCC)C(=O)C(=O)[C@@H](C(=O)c1ccc(OC)cc1)c1ccc(OC)cc1 102941826 QUJMVNFXWDMEIP-HSZRJFAPSA-N 439.552 4.668 0 1 IJAF O=C1[C@H]2C[C@@H]2C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)=NN1c1ccc(F)cc1 103260476 MIFDMQMAVDEZME-ZEQRLZLVSA-N 433.527 4.608 0 1 IJAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1)[C@@H]1CC1(F)F 169070774 FDBMIKAQORBNLT-KPLVRAHFSA-N 432.555 4.521 0 1 IJAF O=C(Nc1cccc(C(F)(F)F)c1)n1ccc2cc(Oc3ncnc4c3CNC4)ccc21 169260399 MZQWCIIFQKKAQS-UHFFFAOYSA-N 439.397 4.926 0 1 IJAF CCOC(=O)[C@H]1C(C)=Nc2nc3c(c(N)c2[C@@H]1c1ccccc1C(F)(F)F)CCCC3 169686277 JDGLNHITSICCJM-ZWKOTPCHSA-N 431.458 4.979 0 1 IJAF CCC(CC)(COc1ccc(-c2ccc(-c3ncc(C(F)(F)F)[nH]3)nc2)cn1)C(=O)O 204760826 XZFVKWGKDMBZSN-UHFFFAOYSA-N 434.418 4.822 0 1 IJAF CC[C@@H]1C[C@@H]2C(=O)[C@H](C1)[C@@H](c1cc(OC)ccc1OC)N[C@H]2c1cc(OC)ccc1OC 254124765 LRCBRQMTKMCJDD-ILQLFRGGSA-N 439.552 4.728 0 1 IJAF Fc1cc2[nH]c(Cc3csc(-c4ccc5c(c4)OCCO5)n3)nc2cc1Br 587019297 WXAGBXTWKVHMMF-UHFFFAOYSA-N 446.301 4.950 0 1 IJAF CCOC(=O)c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c2c1 587024504 AVDPPZNJAWPBFG-NDXORKPFSA-N 437.565 4.876 0 1 IJAF O=C1c2ccccc2-c2cc(-c3cccc(N4C[C@@H](C(=O)O)CC4=O)c3)nc3cccc1c23 587105018 LQQAINVTWBLAGO-INIZCTEOSA-N 434.451 4.551 0 1 IJAF Cc1cc(Br)c(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cc1F 587137865 PFAAIUUZOOLDBG-UHFFFAOYSA-N 437.212 4.733 0 1 IJAF O=C1C[C@H](c2nc3ccc(SC(F)(F)F)cc3[nH]2)CN1Cc1ccc(F)cc1F 587149680 POZZAHQVMNXEGG-NSHDSACASA-N 427.398 4.969 0 1 IJAF COc1ccc(-c2nnc(-c3ccc4nc(C5(NC(C)=O)CCC(C)CC5)[nH]c4c3)o2)cc1 587234121 GMMDKJKIVCSXSC-UHFFFAOYSA-N 445.523 4.830 0 1 IJAF 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COc1ccc(CCN2CC[C@H](Nc3nc4ccccc4n3Cc3ccc(F)cc3)C2)cc1 34440350 GXGLNUHZGXXOQI-QHCPKHFHSA-N 444.554 4.961 0 1 IJAF Oc1ccc(CN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1Cl 45188463 LEKSOACEHXBSJW-UHFFFAOYSA-N 436.983 4.969 0 1 IJAF NC(=O)C1CCN(Cc2ccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)cc3)cc2)CC1 45196375 KSQAKWFMYBOYIH-UHFFFAOYSA-N 428.511 4.733 0 1 IJAF O=C(O)C1CCN([C@@H]2CC[C@]3(C2)C(=O)c2cc(F)ccc2Sc2ccccc23)CC1 64446720 GSUXFSXZSCBDQK-MZNJEOGPSA-N 425.525 4.760 0 1 IJAF N[C@H](COc1cncc(-c2ccc3c(c2)C(=Cc2ccc[nH]2)C(=O)N3)c1)Cc1ccccc1 73258199 NWMPVMMGSHXANZ-NRFANRHFSA-N 436.515 4.518 0 1 IJAF Cc1ccc(CNc2ncnc3c2nc(CCc2ccccc2)n3C[C@@H]2CCCO2)cc1 82179304 DJJYVGKUENRONE-QFIPXVFZSA-N 427.552 4.711 0 1 IJAF Cc1nc(-c2ccccc2)c(C(N)=O)nc1-c1ccc([C@H]2CC[C@H](CC(=O)O)CC2)cc1 101581758 KVKWRYLHEXHJBM-HDICACEKSA-N 429.520 4.966 0 1 IJAF CC(C)(C)OC(=O)N1CCC(n2ncc3c(Nc4cc(F)c(F)cc4F)ncnc32)CC1 103259065 HBVMURUBDNYLHS-UHFFFAOYSA-N 448.449 4.559 0 1 IJAF CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OCC=C(C)C)CC2 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430.485 4.975 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)CCC(=O)O)(c2ccccc2)N1 587827680 MAUSCHJNMJTMNU-RCDICMHDSA-N 448.332 4.580 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2C(c2ccc(O)cc2)(c2ccc(O)cc2)N1 587831549 HXAVYQAPRGZLFH-ZDUSSCGKSA-N 428.301 4.826 0 1 IJAF CCOC(=O)c1c(N)sc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C 587846634 VDKCUIUOOWFABQ-HOGDKLEQSA-N 441.366 4.515 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@H]1CC(=O)N(c2ccccc2)C1 587866210 GNWHDWXPNVWEEM-INIZCTEOSA-N 443.425 4.661 0 1 IJAF CC(C)(C)OC(=O)NC[C@]1(C)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961747092 FWVXECFBVGQWPB-XMMPIXPASA-N 431.577 4.578 0 1 IJAF CN1C(=O)CCc2cc([C@@]3(C)NCC4(CCOCC4)c4cc(C(F)(F)F)ccc43)ccc21 962963338 XTSRXSJIRKPKAE-HSZRJFAPSA-N 444.497 4.529 0 1 IJAF O=C(C[C@@]1(C(F)(F)F)NCCc2nc3ccccn3c21)c1ccc(Cl)c(Cl)c1 962983370 LECHPIXUNPQSRL-GOSISDBHSA-N 428.241 4.817 0 1 IJAF O=C(CCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1F 1857548296 MIQIJDUGWCCQBF-DEOSSOPVSA-N 429.495 4.606 0 1 IJAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4C[C@H](C)[C@H](C(C)=O)[C@@]4(C)C[C@H](OC(C)=O)[C@@H]32)C1 2356447189 MUKWHGGWGASXHY-UNMKLMHGSA-N 432.601 4.954 0 1 IJAF CC1=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@@]32C(=O)CC[C@H]2OC(C)(C)O[C@@H]2CC1 2356711172 LSWAGZSQKSSVQE-FZZBUSRYSA-N 443.628 4.955 0 1 IJAF C[C@H](CO)CC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CC(=O)[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2[C@@H]1C 263590840 UYHUMSBFPJXYQT-HEDPLYTFSA-N 432.645 4.607 0 3 IJAF C[C@H](CNc1cccc(-c2sccc2C(=O)O)c1)NC[C@H](O)c1cccc(Cl)c1 3988152 BHSXWAJCDNDMAX-VLIAUNLRSA-N 430.957 4.890 0 1 IJAF O=C(NCCc1ccc(F)cc1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccsc1 4055550 JKFRLRDQZJTVMO-FPOVZHCZSA-N 428.916 4.991 0 1 IJAF CC(C)OC(=O)[C@@H]1[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@H]2CC[C@@H]1N2C 13440894 VQGZQBKAHKWBNQ-LDVJMBRRSA-N 429.507 4.874 0 1 IJAF O=C(O)CCc1ccc(OCCN(Cc2ccccn2)c2nc3ccccc3s2)cc1 28902535 GDXXVLNEDUZCKM-UHFFFAOYSA-N 433.533 4.794 0 1 IJAF Cc1ccc(-c2nc(NC(=O)COc3cccc(Cl)c3)cc(-c3nccs3)n2)o1 29041632 AGJUEHKKCLPMSY-UHFFFAOYSA-N 426.885 4.839 0 1 IJAF O=C(NCc1noc(-c2nn(Cc3ccccc3)c3ccccc23)n1)OCc1ccccc1 40876315 HEGIPVFSCUIDML-UHFFFAOYSA-N 439.475 4.561 0 1 IJAF CCCn1cnc2c(NC(c3ccccc3)c3ccccc3)nc(N[C@H](CC)CO)nc21 95562897 LECODPVGGAGDDA-HXUWFJFHSA-N 430.556 4.621 0 1 IJAF OC[C@@H]1[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H]2CN(CCC(F)(F)F)CCCCN12 95876977 UUQMKBIMCFDWCV-YTFSRNRJSA-N 436.493 4.670 0 1 IJAF COc1cc(OC)cc(/C(C)=C2\C(=O)N(Cc3ccncc3)C(=O)\C2=C\c2ccccc2)c1 101963710 PCRIFRGXUGXYHV-QTCHDTBASA-N 440.499 4.525 0 1 IJAF COc1ccc2c(c1)C(=O)N(Cc1ccccc1-c1ccccc1)[C@@H]2C(=O)NC(C)(C)C 143521341 HMIDWZJRKIHHSW-DEOSSOPVSA-N 428.532 4.974 0 1 IJAF COc1ccc(C(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@H]4[C@H](OC(=O)[C@@H]4C)[C@@H]2[C@@H]3C)cc1 169361073 FSLWIQWUZSYLBI-KJUINLMMSA-N 440.565 4.658 0 1 IJAF COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2c1 205464950 YCTKWXLLTRJPAD-UHFFFAOYSA-N 447.366 4.520 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](O)[C@H](O)C[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 255256164 ORXKASWXOVPKDV-LSUDFGOJSA-N 430.629 4.685 0 1 IJAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1)[C@H]1CC1(F)F 261094806 FDBMIKAQORBNLT-SFGWALBWSA-N 432.555 4.521 0 1 IJAF CC(C)(C)OC(=O)N[C@H](Cc1nc2cnc(C(F)(F)F)[nH]c-2n1)c1cccc(Cl)c1 587070919 IRJFGFNPKCCDNP-GFCCVEGCSA-N 441.841 4.785 0 1 IJAF COc1ccc(-c2nnc(-c3ccc4nc(-c5ccc(F)c(OC)c5N)[nH]c4c3)o2)cc1 587133380 PNASPDMYCHCTSJ-UHFFFAOYSA-N 431.427 4.685 0 1 IJAF Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c(F)c1 587143904 CFTXCQIOIGEYJI-UHFFFAOYSA-N 444.510 4.794 0 1 IJAF C[C@]1(c2cccc(N3CCOCC3)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337826 BPOKWPWQLYGFCG-AOYPEHQESA-N 433.479 4.642 0 1 IJAF O=C1c2ccccc2[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cnccc21 587343212 ARCJOVSYZCHQJV-IGKIAQTJSA-N 437.426 4.773 0 1 IJAF O=C1C[C@]2(CCc3c(I)cccc32)Oc2c1ccc1c2CCCC1 587509621 ZXERGHKBPKURGU-NRFANRHFSA-N 430.285 4.977 0 1 IJAF Cc1cc(Cl)nc(-n2cccc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 587552133 NTHPIGSNPIVHTP-SIKLNZKXSA-N 433.851 4.638 0 1 IJAF CC(C)(C)OC(=O)N[C@H]1CC[C@@H]([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587577194 JNFDRFAPRVWWGB-LEIHUNCNSA-N 439.508 4.806 0 1 IJAF Cc1cnc(NC(=O)C(C)(C)C)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587577398 KEFKYRDLCGYVNV-SIKLNZKXSA-N 432.476 4.783 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12C[C@@H]1CC[C@H](C2)N1Cc1ccccc1 587587243 LUEIGCZWOPCIBG-IYAFZESISA-N 427.500 4.920 0 1 IJAF CCOc1ccc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1OCC 587661539 ZNVBXVFJKPIMCB-UHFFFAOYSA-N 432.451 4.689 0 1 IJAF COc1cc(Br)ccc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587677158 GZQSZSBFXSWTSN-VVVCHXIZSA-N 429.127 4.983 0 1 IJAF COc1c(Br)cccc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587677351 KOIYNORGTGAPFH-XXFAHNHDSA-N 429.127 4.983 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCOc3c(Br)cccc32)N1 587685131 SGNRARFUIAQDIX-YPMLDQLKSA-N 441.138 4.911 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(F)cnc2NC(=O)C(C)(C)C)N1 587729311 GXPZJAVILUBQRS-BTDLBPIBSA-N 438.316 4.731 0 1 IJAF CCn1cc([C@]2(c3ccccc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1 587763247 IJVFDXMAVLMYMP-RCDICMHDSA-N 428.349 4.939 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc(I)cc1 587867958 SSDFTSQJJWIQLH-UHFFFAOYSA-N 445.182 4.566 0 1 IJAF CC[C@H](C)CN(C)c1ccc(F)cc1[C@@H]1N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962965683 LOUCWIFFZWXFNZ-XABWTFMKSA-N 440.893 4.928 0 1 IJAF Cc1ccc(NC(=O)c2ccc(F)cc2)cc1CN1CCC(C(=O)NC(C)(C)C)CC1 1772632369 INVIDQPBTFZINW-UHFFFAOYSA-N 425.548 4.513 0 1 IJAF CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCC[C@@H]4C)CC1 1857551647 LMTARUGZLODQIR-HNNXBMFYSA-N 429.948 4.632 0 1 IJAF O=C1OC[C@H](Cc2cccc(Cl)c2)[C@H]1Cc1ccc(I)cc1 1911578874 VRVOOKIAEGYILT-WMLDXEAASA-N 426.681 4.519 0 1 IJAF COc1ccc(-c2nnc(C[C@@H]3C[C@H](C(C)C)[C@@H](CN4CCC[C@H]4CO)C=C3C)o2)cc1 2356824229 GTPXXMBUMAAPPC-HYVLGVRCSA-N 439.600 4.599 0 1 IJAF CCOC(=O)[C@H](C(=O)Nc1ccc(Cl)cc1Cl)C1=NC(C)(C)Cc2ccccc21 3877213 INLSYOZWLIDEKO-SFHVURJKSA-N 433.335 4.935 0 1 IJAF COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OC[C@@H]1CCCN(C)C1 13472799 OZVUSEVFXCWUBV-CQSZACIVSA-N 430.911 4.895 0 1 IJAF O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(-c2ccccc2)cc1 13601653 POHUVCDEBXYNHX-SANMLTNESA-N 431.495 4.899 0 1 IJAF COC(=O)[C@](C)([C@@H]1CCCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccccc1 40391534 FZNDNNQWEAOJGE-CMJOXMDJSA-N 445.968 4.722 0 1 IJAF CC(C)Oc1cc(-c2ccc(OCCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O 40862754 HNRGQQGBWULWOO-DEOSSOPVSA-N 435.520 4.541 0 1 IJAF COc1ccc(C(=O)CSc2nc(Cc3c(Cl)cccc3Cl)cc(=O)[nH]2)cc1 40880568 RELAFDCAHKDEPY-UHFFFAOYSA-N 435.332 4.651 0 1 IJAF O=C1c2ccccc2C(=O)N1CCCOP(=O)(Oc1ccccc1)Oc1ccccc1 72181300 XQPCCXWVEFSSRZ-UHFFFAOYSA-N 437.388 4.955 0 1 IJAF O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@H]2Cc3[nH]ncc3[C@H]1C[C@H](c1ccccc1)C2 102082421 HOWZRGMUXMOUAI-QLVMHMETSA-N 447.482 4.663 0 1 IJAF CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2C=CC3=C(C(=O)O[C@H]3O)[C@@]12C 166780896 DAPFFNHUDXPCII-GNIYTGNWSA-N 442.596 4.935 0 1 IJAF COc1cccc(OC)c1[C@@H]1C[C@H](C)C(=O)N1Cc1ccc(OC(F)(F)F)c(F)c1 167318661 VVSRDQVMSLZZIY-WFASDCNBSA-N 427.394 4.851 0 1 IJAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)[C@H](O)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C 255256162 ORXKASWXOVPKDV-IEETXEGDSA-N 430.629 4.685 0 1 IJAF Cc1ccc(-n2cnnc2SCc2nc3c(C)c(Br)cnc3[nH]2)cc1Cl 586966774 RJNSYAGJTQUKJW-UHFFFAOYSA-N 449.765 4.864 0 1 IJAF O=C1CCc2cc3nc(-c4cccc(Nc5nc(-c6ccccn6)cs5)c4)[nH]c3cc2N1 587021215 LBWZPFUJASWDPZ-UHFFFAOYSA-N 438.516 5.377 0 1 IJAF Cn1cc(-c2ncc(-c3nc4cc(C(F)(F)F)c(Br)cc4[nH]3)s2)cn1 587022215 WCRIDFVUQIKSSG-UHFFFAOYSA-N 428.237 4.868 0 1 IJAF N[C@@H](Cc1nc2ccc(Br)c(F)c2[nH]1)c1ccc(Br)cc1F 587143953 GCSXBXMPHBQVTH-NSHDSACASA-N 431.078 4.609 0 1 IJAF COc1ccc(-c2nnc(-c3ccc4[nH]c(-c5n[nH]c6c(F)cccc56)nc4c3)o2)cc1 587176491 NCAIRVDORAPVAX-UHFFFAOYSA-N 426.411 4.971 0 1 IJAF CC[C@H](c1nc2cc(Cl)cc(Cl)c2[nH]1)n1cc(I)c(C)n1 587186119 RSBKSFRLFFLJBR-GFCCVEGCSA-N 435.096 4.979 0 1 IJAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(F)c(F)c(F)c3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587240010 PVVVHXFXFLAYDE-IEDBWFTHSA-N 425.451 4.535 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)[C@@H](c2ccccc2)Oc2cc(OC)ccc21 587479444 IEMHYBALLGTEHY-SQHAQQRYSA-N 444.483 4.917 0 1 IJAF CCCc1c(O)ccc2c1O[C@](c1ccc3nc(NC(=O)OC)[nH]c3c1)(C1CC1)CC2=O 587484996 PFKATJULELAXMK-DEOSSOPVSA-N 435.480 4.670 0 1 IJAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)Nc1ccc(Br)c(Cl)c12 587506578 ZBEZPNUUJQUMLP-FQEVSTJZSA-N 432.701 4.794 0 1 IJAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1CN1CCCC1 587592673 IKNVLQDDAZHQHY-JYFHCDHNSA-N 431.488 4.700 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn3ccc(Br)cc3n2)N1 587685076 SALNIDPTFXYTGF-XLFHBGCDSA-N 439.126 4.622 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCN(CCc3ccc(F)cc3)CC2)N1 587734440 NLSYQWIWXXPBTJ-OAHLLOKOSA-N 435.356 4.795 0 1 IJAF 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0 1 IJAF C[C@@]12C(=O)Nc3ccc(F)cc3C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1 61959414 AWPLIDVRZLDRMR-WVIBYCHQSA-N 428.463 4.526 0 3 IJAF COc1ccc(C2([C@H]3c4cc(OC)c(OC)cc4CCN3C)SCCCS2)cc1O 31871037 QYICIXLISYZRKO-JOCHJYFZSA-N 447.622 4.670 0 1 IJAF NC1=N[C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(CCC3CC3)c2)C2=NCCCN12 35998158 HAEYOFDFQFNGQU-QHCPKHFHSA-N 442.485 4.604 0 1 IJAF S=C(Nc1ccccc1)Nc1ccc(OCc2nnc(S)n2-c2ccccc2)cc1 40430680 XGTUXIRLXHNJQH-UHFFFAOYSA-N 433.562 4.944 0 1 IJAF Cc1cc(=O)oc2c([C@H](C)OC(=O)[C@@]34CC[C@@](C)(C(=O)O3)C4(C)C)c(OC(C)C)ccc12 49808066 TVXFFXUXPMKKMK-CZCIIYHRSA-N 442.508 4.615 0 1 IJAF O=C1N[C@@]2(C[C@@H]2c2ccc3cccc(OCc4ccccc4)c3n2)C(=O)N1c1ccccc1 73224255 OOHFFHZPNFZBIQ-JIPXPUAJSA-N 435.483 4.796 0 1 IJAF Cc1ccc2nc(N(C)C)nc(NCc3ccc(C(=O)Nc4ccc(Cl)nc4)cc3)c2c1 84634078 DWERUHOEHWUDGM-UHFFFAOYSA-N 446.942 4.917 0 1 IJAF Cc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)C(C)(C)N)C3(C)C)cc1 84729715 QIZBBXZGNNKGNT-UHFFFAOYSA-N 435.547 4.556 0 1 IJAF 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CCCCOc1cc2nc(-c3ccccc3S(=O)(=O)CC)[nH]c2cc1Br 586922619 QKZKKBOLTFGVOL-UHFFFAOYSA-N 437.359 4.965 0 1 IJAF CC(C)(C)c1cccc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c12 586951162 JRZAMOWDMWQKTK-UHFFFAOYSA-N 448.386 4.731 0 1 IJAF O=C(O)c1cc2nc(-c3ccc(=O)n(Cc4ccc(Cl)cc4Cl)c3)[nH]c2cc1F 587059208 VDNCCHSNLVQFQE-UHFFFAOYSA-N 432.238 4.584 0 1 IJAF COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1ccc(Br)cc1N)[C@@H](C2)C3=O 587414801 XMVINHSPZDWLNM-MBSDFSHPSA-N 436.305 4.731 0 1 IJAF COc1cc2c3c(c1)O[C@]1(CCN(C(=O)OC(C)(C)C)C[C@@H]1c1ccccc1)[C@@H](C2)C3=O 587440466 ZVYGGARJJISJBM-OUDXUNEISA-N 435.520 4.606 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(Br)cc2c1OCC2 587538388 AIWIPPMQVHSEDR-GCJKJVERSA-N 439.261 4.793 0 1 IJAF Cn1cc(-c2cc3ccccn3c2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1 587587333 MGQXWNJQUCVEAL-GJZUVCINSA-N 437.455 4.748 0 1 IJAF COC(=O)c1ccc2[nH]cc([C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2c1 587589728 QHMVTBVPEWIAPZ-SQJMNOBHSA-N 429.428 4.537 0 1 IJAF CCOC(=O)[C@H](Cc1cccc(C)c1)[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598403 UNFKIBIMNHHYIE-XAJLNHFYSA-N 446.499 4.843 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccn3cc(Br)nc23)N1 587685946 UXVFVNCKFYFUAT-ABKXIKBNSA-N 439.126 4.622 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(=O)c2cc(Cl)ccc2O)N1 587704766 VDCKNRIXJKYQMR-DGIBIBHMSA-N 426.713 4.970 0 1 IJAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2ccc(F)cc2[nH]1 587787630 NBWWXAAAPWMNQM-UHFFFAOYSA-N 438.411 4.676 0 1 IJAF COc1ccccc1-c1cc(O)n(-c2nn(COc3ccccc3F)cc2Cl)c1O 587944548 BUGRYCOBWFJGRL-UHFFFAOYSA-N 429.835 4.590 0 1 IJAF C=CN1CCCC[C@H]([C@@]2(c3cccnc3)c3ccsc3CCN2Cc2ccco2)C1=O 962705093 JTRNEHZJUDBIMU-WIOPSUGQSA-N 433.577 4.810 0 1 IJAF Fc1cccc2c1CCN([C@H]1CCSC1)[C@H]2c1n[nH]c2ccc(Br)cc12 962722070 YFCVFGVHGZDLRO-RNODOKPDSA-N 432.362 4.918 0 1 IJAF CN1CCc2c(Br)cccc2[C@@]1(c1ccc(C2OCCO2)s1)C(F)(F)F 963290145 UMXPGMQRFCYABO-QGZVFWFLSA-N 448.304 4.850 0 1 IJAF O=S(=O)(NCc1ccccc1)c1ccccc1-c1nnc(SCc2ccccc2)o1 1857544413 URELNCVQYCCURB-UHFFFAOYSA-N 437.546 4.507 0 1 IJAF CCN(CC)Cc1ccc(-c2cnc3ccc(-c4cccc([S@](C)=O)c4)nn23)c(F)c1 1857590023 DAXZHSXAGDJFGF-HKBQPEDESA-N 436.556 4.782 0 1 IJAF O=C(Nc1ccc2c(c1)CN(C(=O)c1cccc(Cl)c1)C(=O)C2)c1cccc(Cl)c1 1857760753 DXSOTJFLEFYBEJ-UHFFFAOYSA-N 439.298 4.971 0 1 IJAF O=C(CCc1ccc(OCc2ccccc2)cc1)Nc1ccc(CCN2CCOCC2)cc1 1911576527 WSNBFGLPTDGOPF-UHFFFAOYSA-N 444.575 4.712 0 1 IJAF O=C(NCc1ccccc1)c1ccc2c(c1)[C@H](NC[C@H]1CCCO1)CC1(CCCCC1)O2 789082 XAEAEWLZNPKGNV-ISKFKSNPSA-N 434.580 4.912 0 1 IJAF CCOc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCc2ccccc2OC)cc1 4053481 AZUZMRPKBRZMQQ-ILBGXUMGSA-N 430.504 4.502 0 1 IJAF O=C(CSc1nc2ccccc2s1)NC1CCN(Cc2cccc(Cl)c2)CC1 28235877 ZOSLWYPGKZWGQK-UHFFFAOYSA-N 432.014 4.823 0 1 IJAF COc1ccc([C@H](CNCCc2ccc(C)cc2)N2CCN(C3CCCCC3)CC2)cc1 28523903 ZZMPTQZANQVWEF-NDEPHWFRSA-N 435.656 4.827 0 1 IJAF C[C@H](O)[C@@H](C)OC(=O)[C@@H]1C[C@H]2c3cccc4c3c(cn4C3CCCCCC3)C[C@H]2N(C)C1 29488935 RPRVYTFKQFZVOD-KEHNSXKUSA-N 438.612 4.809 0 1 IJAF CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1 34297930 BRJSFOFBYVFKCP-OAQYLSRUSA-N 430.556 4.869 0 1 IJAF COc1cccc(-c2nc(SC)nc3sc(C(=O)NCc4ccccc4)c(N)c23)c1 34636699 RNFUMAIFJZPIHG-UHFFFAOYSA-N 436.562 4.601 0 1 IJAF O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccc(-c3ccccn3)cc2)CC1 35819418 SYBNLTUHRJAZJD-UHFFFAOYSA-N 435.955 4.562 0 1 IJAF O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)C1CCCCC1 43016540 FGMLDEZWEOPOCF-UHFFFAOYSA-N 425.960 4.821 0 1 IJAF O=C1C(=O)N(CCCNc2ccnc3cc(Cl)ccc23)c2cccc(Br)c21 64503661 FYPOAFZMPVPEHD-UHFFFAOYSA-N 444.716 4.682 0 1 IJAF CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCN(Cc3ccc(F)cc3)C2=O)CC1 64540074 AQACZABFCRPMGE-UHFFFAOYSA-N 435.543 4.688 0 1 IJAF Clc1cccc(CNc2ncnc3c2nc(-c2ccsc2)n3C[C@H]2CCCO2)c1 82181231 ZKODFEORQRGQHW-QGZVFWFLSA-N 425.945 4.999 0 1 IJAF Oc1cccc(-c2nc3c(NCc4ccc(F)cc4)ncnc3n2CCc2ccccn2)c1 82185475 VSSUSPICYUKJTL-UHFFFAOYSA-N 440.482 4.588 0 1 IJAF O=C1/C(=C/c2ccc(O)c(Br)c2)OC(=S)N1c1ccc(C(F)(F)F)cc1 84596745 XGPSLGUQAVLQGM-ZSOIEALJSA-N 444.228 4.863 0 1 IJAF OCCNc1ccc(Nc2ncc3nc(Nc4ccccc4)n(C4CCCC4)c3n2)cc1 95571621 VGPCXENHZQEBCB-UHFFFAOYSA-N 429.528 4.833 0 1 IJAF CCOC(=O)[C@@](C)(Cc1cscn1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12 115653683 IVJRZRSBXQWURK-NRFANRHFSA-N 426.929 4.570 0 1 IJAF CCNc1nc2ccc(OC)cc2cc1Cc1c(O)nc(C)c2cc(OC)c(OC)cc12 142282918 SPVQNIPHLATJEL-UHFFFAOYSA-N 433.508 4.845 0 1 IJAF CCCCCNC(=O)NCCCC/C=C\CCCCCS(=O)(=O)c1ccccc1O 203753255 MCIFTCQEGUSBRW-PLNGDYQASA-N 438.634 4.942 0 1 IJAF CCOc1cc([C@@H]2N[C@@H](c3ccc(O)c(OCC)c3)[C@H]3CC(CC)C[C@H]2C3=O)ccc1O 254124664 KAMMSRPMRMSXGW-WHBJXLRSSA-N 439.552 4.902 0 1 IJAF CN1CCN(c2ccc(-c3ccc(-c4noc(Cc5c[nH]c6ccccc56)n4)o3)cc2)CC1 299838792 RBQXPPJETIWITN-UHFFFAOYSA-N 439.519 4.821 0 1 IJAF CC(=O)N[C@@H](Cc1nc2ccc(Br)cc2[nH]1)c1ccc(Br)cc1 586984511 GLBRZQPHOXHNGL-HNNXBMFYSA-N 437.135 4.508 0 1 IJAF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(Br)c(F)cc2[nH]1 587111449 DAKOSAZGFQJRID-KRWDZBQOSA-N 444.226 4.883 0 1 IJAF Cc1c(Br)cc2[nH]c(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)nc2c1C 587118162 KAZRVSPSZODLRM-UHFFFAOYSA-N 440.223 4.861 0 1 IJAF Fc1ccc(-c2ccnc3c2c(C2CC2)nn3Cc2nc3cc4c(cc3[nH]2)OCO4)cc1 587166003 PBXNMZCCLFMCHF-UHFFFAOYSA-N 427.439 4.768 0 1 IJAF COC(=O)c1ccc(OCCOc2cccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)c2)cc1 587398186 CMYDMGKNKIZQQY-DEOSSOPVSA-N 447.487 4.528 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](CCC(=O)O)(c1ccc(Br)cc1)CC2=O 587458948 VKPPGADQJFXIDO-OAQYLSRUSA-N 433.298 4.833 0 1 IJAF CS(=O)(=O)c1ccc2[nH]c(C(F)(F)F)c(C(=O)c3cccc(C(F)(F)F)c3)c2c1 587649298 GWPXIQYEFUXPRJ-UHFFFAOYSA-N 435.345 4.840 0 1 IJAF COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1ccnc1C 587756956 TUACPUFMUPTZCA-XMHCIUCPSA-N 444.348 4.774 0 1 IJAF COc1ccc2c(c1)OC1=C[C@@]3(C=CC1=N2)N[C@@H](C)Cc1cc(Br)c(F)cc13 587798328 UTLBSFZATCXYCQ-AMXDTQDGSA-N 441.300 4.945 0 1 IJAF C[C@H]1CCc2cc(-c3nc4ccccc4cc3CO)ccc2N1C(=O)c1ccc(O)cc1O 653683843 ADSGNVVPFOHZGF-INIZCTEOSA-N 440.499 4.787 0 1 IJAF CC(C)CNC(=O)c1cccc2nc(-c3ccc(COC(=O)c4cccc(O)c4)cc3)oc12 653834519 DHDDPKSNAIRTDN-UHFFFAOYSA-N 444.487 4.943 0 1 IJAF COc1ccccc1N1CCN(CCCCNC(=O)Oc2cccc3ccccc23)CC1 653850698 RLRZFXWQPQJVDA-UHFFFAOYSA-N 433.552 4.539 0 1 IJAF Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1[C@H]1NCCc2c1c(C(C)C)nn2C 962906211 FGAMQXKVSLVPNS-JOCHJYFZSA-N 432.399 4.947 0 1 IJAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@](Cc2ccccc2Cl)([C@H]2CCCS2)N1 963216961 ATFYVDDWIVNMFJ-ZDXQCDESSA-N 438.980 4.821 0 1 IJAF CCCNc1nccc(N2CC[C@@H](Oc3ccc([C@@H](C)C(=O)N[C@H](C)CC)cc3)C2)c1F 1772645090 HCQLDFKWUHMLLW-DBXWQHBBSA-N 442.579 4.719 0 1 IJAF COc1ccccc1C1CCN(c2nc(C3CC3)nc3c(C)cc(N(C)CCO)cc23)CC1 1857577740 KJRIJBVRTOLCQH-UHFFFAOYSA-N 446.595 4.637 0 1 IJAF O=C(Cc1ccccc1)Nc1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(Cl)c(Cl)c1 1857591409 HKELWKFUKZSEAM-UHFFFAOYSA-N 439.298 4.904 0 1 IJAF Fc1cncc(F)c1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1 1857773663 MJINHKJNRVHGAE-UHFFFAOYSA-N 440.881 4.827 0 1 IJAF COC(=O)C1=C(c2cc3ccccc3o2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1 12480235 ANKDUGDVEGGYLH-AZUAARDMSA-N 434.467 4.645 0 3 IJAF O=C(NCc1ccccc1)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCCCCO)O1 13656975 VTBDOHYDJABJRC-DVECYGJZSA-N 437.561 4.721 0 3 IJAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccoc1 767502 XZLOPZOYVFEUSA-ICSRJNTNSA-N 430.382 4.586 0 1 IJAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](n5ccnc5)[C@H](OC(C)=O)[C@@]4(C)CC[C@@H]32)C1 5543067 RHUJAWUQNIMUDL-SQLUACQTSA-N 440.584 4.860 0 1 IJAF CC(F)(F)CCCCN1C(=O)[C@@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21 12358426 UEKNGWKJBQFLMI-OAQYLSRUSA-N 447.478 4.702 0 1 IJAF CN1CCN(Cc2cccc(-c3cc(NCC[C@H]4CCCN4C)c4ccccc4n3)c2)CC1 28244598 UHZPFCPIIWNTJL-XMMPIXPASA-N 443.639 4.545 0 1 IJAF COc1ccc(Cc2nc(Cc3ccc(OC)cc3)nc(Cc3cccc(OC)c3)n2)cc1 28362304 CGTMTAOXQLZSGU-UHFFFAOYSA-N 441.531 4.670 0 1 IJAF CCC[C@H]1OC(=O)[C@]2(S(=O)(=O)c3ccccc3)C/C=C\CCCCCCOCC[C@H]12 40425323 GODWUQFSMDOQGQ-WGYZNAEPSA-N 434.598 4.858 0 1 IJAF CCN1CCN(c2cccc3c2[C@H]2CCCC[C@H](c4ccc(OC)c(OC)c4)N2C3=O)CC1 49807633 WAKCRMRPYXATKS-FYYLOGMGSA-N 449.595 4.658 0 1 IJAF COc1ccc(Oc2nc(NC[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)nc(N3CC=CCC3)n2)cc1 82066768 SYPIBTNCPOKLAM-WFXMLNOXSA-N 435.572 4.923 0 1 IJAF NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)(F)F)c2)c2ccccc21 95572761 JLXRYBDDOAPKHW-QHCPKHFHSA-N 431.421 4.568 0 1 IJAF Cc1[nH]c2ccccc2c1CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O 96173171 FOIQMTJLYXDMJG-UHFFFAOYSA-N 439.563 4.829 0 1 IJAF Cc1ccc([C@@H]2SCC(=O)N2NC(=O)[C@H](C)Oc2cc(Cl)c(Cl)cc2Cl)o1 103191563 HSCXOZFRQIUQGN-XYZCENFISA-N 449.743 4.621 0 1 IJAF COc1ccc2[nH]cc(CCCN3CCN(CCCc4c[nH]c5ccc(F)cc45)CC3)c2c1 103253708 UXHDUCMAMBKGHN-UHFFFAOYSA-N 448.586 4.980 0 1 IJAF CC(=O)OCCOc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1OC2 103271962 LFMWQTYSLCKJDR-UHFFFAOYSA-N 439.414 4.774 0 1 IJAF C[C@@H](C(=O)NCc1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)c1ccc2c(c1)OCO2 113487411 YXHXJRREXLTTIW-OAHLLOKOSA-N 439.943 4.972 0 1 IJAF COC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@@H](C)CC(C)(C)O)c2c1C 118739706 JHUWMDSHGXQCBC-NSHDSACASA-N 433.505 4.597 0 1 IJAF C/C=C(/C)C(=O)OCC1=CCC[C@@H]2[C@@]1(C(=O)O)CC[C@@H](C)[C@@]2(C)CCC1=CCOC1=O 140090804 OCFZXDSINAWITG-CVMQHBEBSA-N 430.541 4.603 0 1 IJAF O=C(NCCCCN1CCN(c2cccc3ccccc23)CC1)c1cnc2ccccc2c1 219216555 RRYFTJVIXONIOF-UHFFFAOYSA-N 438.575 4.720 0 1 IJAF CCN(CC)CC(=O)O[C@H]1C[C@@]2(N(C)C)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 253656168 UEUBYTWMTBOKMC-FRINSPPISA-N 434.624 4.922 0 1 IJAF CSCC[C@H](NC(=O)CCN1c2ccccc2Sc2ccc(Cl)cc21)C(=O)O 473121143 FOWSSJYHWYMKNC-AWEZNQCLSA-N 436.986 4.655 0 1 IJAF COc1ccc2nc(CSc3c(C=O)c(C)nn3Cc3ccc(Cl)cc3)[nH]c2c1 586967516 AGYIPGXVLNQPLB-UHFFFAOYSA-N 426.929 4.883 0 1 IJAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(F)c(F)c(F)c3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587240016 PVVVHXFXFLAYDE-XISXHWJUSA-N 425.451 4.535 0 1 IJAF Cn1cc([C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1C=O 587337595 BOOYVOMPQHPSRD-BDYUSTAISA-N 441.458 4.985 0 1 IJAF COC(=O)c1oc2c(c1C)[C@]1(CCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587347993 CIQIINIIHACQQH-BWKNWUBXSA-N 436.435 4.810 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(CC3(CCNCC3)Oc3ccccc32)[C@H]1c1ccc(F)cc1 587352803 XWMKEUQRSRMTOL-RPLLCQBOSA-N 445.490 4.690 0 1 IJAF COc1cc(Br)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1O 587540440 OVVUDXUUXJKZTK-NQIIRXRSSA-N 443.249 4.572 0 1 IJAF C[C@@]1(Cn2nc(C(F)(F)F)cc2C2CC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587558876 XXPANCAMNNNHHG-KNQAVFIVSA-N 444.409 4.905 0 1 IJAF O=C1c2ccccc2[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cccc(O)c21 587610540 QGAQRPHXRBJCLC-KCWPFWIISA-N 436.419 4.548 0 1 IJAF CC(=O)OC[C@@]1(c2ccc(C)cc2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962645110 SAGOYWLHQWIGEF-IXCJQBJRSA-N 426.560 4.549 0 1 IJAF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2ccc(Sc3ccccn3)o2)N1 962705599 NVWGORSWJTYUNK-RDTXWAMCSA-N 438.402 4.672 0 1 IJAF CCOC(=O)CC[C@]1(c2ccccc2CN2CC=CC2)c2c(F)cccc2C[C@@H]2CCCN21 963118373 ZIXBFJQJSXJRGW-FIPFOOKPSA-N 448.582 4.805 0 1 IJAF CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21CO 2356578831 IGCWUTPKIZYENF-CTSRQNBMSA-N 448.688 4.549 0 1 IJAF CCOc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCc2ccccc2N)cc1 769116 AXPMUHWLXZKYDC-LADGPHEKSA-N 449.938 4.729 0 1 IJAF O=C(N[C@@H]1CCCC[C@H]1O)c1c(-c2ccc(F)cc2)noc1-c1ccc(Cl)cc1F 773455 GKTHVKCTZJARON-QZTJIDSGSA-N 432.854 4.974 0 1 IJAF CN1CCN(c2nc3ccccc3c(-c3ccccc3F)c2CCO[C@@H]2CCCCO2)CC1 13797110 JKSRYWNYDVMKPA-RUZDIDTESA-N 449.570 4.878 0 1 IJAF CC[C@H](Oc1ccc2cc(Br)ccc2c1)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C 28107777 DLKAESHNMPTXAJ-NAVKQXHLSA-N 432.358 4.928 0 1 IJAF O=S(=O)(NC[C@@H]1CCC[C@H]1[C@H](O)CCc1ccccc1)c1cc(Cl)cc(Cl)c1 28571573 UJXFAXMESIFTQX-ZLGUVYLKSA-N 442.408 4.682 0 1 IJAF O=C(O)c1c(O)c(-c2ccc(Cl)cc2)nc2c(C(=O)NCc3ccccc3)cccc12 35086919 PSONRGFQOZLGMT-UHFFFAOYSA-N 432.863 4.889 0 1 IJAF Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)O)CC2)c(C)c1 40934272 WLQGUZDUFXQXRB-UHFFFAOYSA-N 431.492 4.756 0 1 IJAF Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3nncn3C)cc2)cc1 96284080 HDCHOQUOIZCTAU-UHFFFAOYSA-N 429.528 4.918 0 1 IJAF CCO[P@]1(=O)N=C(C2=C(O)[C@@H](C(C)(C)C)N(CCC(C)(C)C)C2=O)Nc2ccccc21 117533018 MYDNETZYWDGWTL-RQZFFVEVSA-N 447.516 4.871 0 1 IJAF CCOC(=O)c1cnc(NC(c2ccccc2)c2ccccc2)n2nc(-c3ccco3)nc12 299833180 KNEFPOCSBQYCAB-UHFFFAOYSA-N 439.475 4.763 0 1 IJAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3ccc(Br)c(C)c3[nH]2)cc1 587040811 CFMJEBXSOBLMFY-KRWDZBQOSA-N 446.370 4.920 0 1 IJAF CCOC(=O)c1cc(Br)c2[nH]c([C@@H](C)Oc3ccc(F)c(F)c3)nc2c1 587149450 GMWULKRXAGQWSF-SECBINFHSA-N 425.229 4.920 0 1 IJAF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c(O)c1 587240334 IJHNDNYTHJQXQT-UHFFFAOYSA-N 437.402 4.747 0 1 IJAF CC(C)CCOc1cc2nc(-c3ccc(CC(=O)O)c(N)c3)[nH]c2cc1Br 587249063 FRBWDTYRFHZPKS-UHFFFAOYSA-N 432.318 4.627 0 1 IJAF Nc1ccccc1[C@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338191 QZKMJOUKPDHUCR-AZGAKELHSA-N 426.447 4.811 0 1 IJAF CCN(CC)C(=O)c1ccc(Br)cc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587377067 KTCYJSCEMOFRJA-IBGZPJMESA-N 431.330 4.528 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C=COc1cc(Br)ccc12 587539197 DOPWNEBMEHJYFR-KNQAVFIVSA-N 437.245 4.918 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(Br)ccc2N)N1 587677699 IQXKHBLNFSQAIW-HUTHGQBESA-N 428.143 4.731 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2cccnc2C(=O)O)N1 587772379 NQRHSLYQFMTREC-DMZKTXOQSA-N 441.300 4.508 0 1 IJAF CC(C)N1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587773542 ZKUIWVXEYRYEGN-WHEQGISXSA-N 445.332 4.563 0 1 IJAF O=C(Nc1ccc(F)cc1)Nc1nc2c(s1)C[C@H](NC(=O)Nc1ccc(F)cc1)CC2 1857648233 FIPDXQIZAAMICH-MRXNPFEDSA-N 443.479 4.744 0 1 IJAF CC(C)[C@H](C)CC(=O)[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)C=C[C@@]2(O)C[C@@H](O)CC[C@]12C 2356687744 ZRGWVHMNUYCRPZ-NRXHXQQGSA-N 446.672 4.899 0 1 IJAF COc1ccc2c(c1)c(-c1ccc(OC)c(OC)c1)c(C(=O)O)n2-c1ccc2c(c1)OCO2 26011105 SJNXUOVAWKQPAI-UHFFFAOYSA-N 447.443 4.750 0 1 IJAF Cc1ccn(-c2ccc(C(=O)Nc3ccccc3Cn3cccc3C(=O)O)c(Cl)c2)n1 28824057 KWUSIAGEJXYKJT-UHFFFAOYSA-N 434.883 4.634 0 1 IJAF COc1ccc(Oc2cc(Nc3cc(OC)ccc3C(N)=O)c(C(F)(F)F)cn2)cc1 73162774 VLAOHGRMNLKXML-UHFFFAOYSA-N 433.386 4.752 0 1 IJAF O=C(NCCc1cccc(F)c1)c1cnc(NCc2ccccc2)nc1-c1ccccc1 82133547 AUBPLFJOKSAPSW-UHFFFAOYSA-N 426.495 4.867 0 1 IJAF Cc1nc2c3ccccc3nc-2c(O)n1CCN1CCN(c2ccc(C(C)(C)C)cc2)CC1 101267226 PQUQESDZEDVJQI-UHFFFAOYSA-N 443.595 4.670 0 1 IJAF CCc1cccc(Cl)c1COc1ccc2c(c1)OCC21CCN(C[C@H](C)C(=O)O)CC1 113583127 JPRIVCDZONFDFN-KRWDZBQOSA-N 443.971 4.928 0 1 IJAF COc1ccc(C[C@H]2C[N+]3=C(NC[C@@H]3C3CCCCC3)N2CC[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1 141602233 UAHVQADOWQFABV-DLZMYDBFSA-O 436.664 4.669 0 1 IJAF Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(F)c(C(F)(F)F)cc5[nH]4)c3N)ccc2[nH]1 150088567 ADTITEYDHLKQCU-UHFFFAOYSA-N 442.376 4.509 0 1 IJAF CCOc1cc(-c2ccc(N3CCN(C)CC3)cc2)nc2c1c(CC)nn2-c1ccccc1 150206265 PXNPPWRSMLTHIX-UHFFFAOYSA-N 441.579 4.800 0 1 IJAF CCCOc1ccc(O)c([C@H](CC(=O)N2C[C@H](C)C[C@@H](C)C2)c2ccc3c(c2)OCO3)c1 169296645 PUQIPYMVFFGWDP-DBXWQHBBSA-N 439.552 4.936 0 1 IJAF O=C(N[C@@H]1CCCCN(Cc2ccccc2F)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 199801002 FYLUBFBVJQGPMC-OAQYLSRUSA-N 443.526 4.549 0 1 IJAF C[C@@H]1c2ccccc2CCN1C[C@H](O)COc1cccc(-c2ccc3ncn(C)c3c2)c1 219729038 URWSWKIVWZXQQQ-XXBNENTESA-N 427.548 4.599 0 1 IJAF C[C@@H]1O[C@@H](O[C@H](C)CCCCCCCCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O 219951246 AUKDJCIZWSIDEC-QGKNABGUSA-N 428.610 4.960 0 1 IJAF in-vitro CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2cc(F)cnc2[nH]1 586997859 WBSFDWFFGJFKFM-OAHLLOKOSA-N 449.324 4.538 0 1 IJAF O=C1c2ccccc2[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cnccc21 587343219 ARCJOVSYZCHQJV-SHQCIBLASA-N 437.426 4.773 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](c1ccc(Br)cc1)(c1ncc[nH]1)CC2=O 587456647 ABMZLESCJDGIBC-NRFANRHFSA-N 427.298 4.739 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC[C@H](NC(=O)OC(C)(C)C)C/C1=C/N(C)C)CC2=O 587469116 IJIMZSBNUIPLDV-HQPOXMIHSA-N 444.572 4.571 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](CC(=O)C(=O)OCC)(c1ccc3ccccc3c1)CC2=O 587486731 ZOHCAXQMFCIYMY-MHZLTWQESA-N 446.499 4.881 0 1 IJAF COc1cc(Br)cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587540080 KGFCJBXUVPHWFX-RXVVDRJESA-N 427.250 4.866 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(O)cc2Br)N1 587677272 KAOSOZCSYUIRGS-XYZCENFISA-N 429.127 4.854 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(C(F)(F)F)Oc3ccc(N)cc32)N1 587716112 CPLXLFOBCPIUNV-NIVTXAMTSA-N 443.238 4.787 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCCC(=O)O)(c2cc(F)cc(F)c2)N1 587730137 IRMNZPXFWTYJSB-GIPWTMENSA-N 442.275 4.899 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CN(C(=O)OC(C)(C)C)CC(C)(C)C2)N1 587761971 RPQUOVPFDZMHFG-ZSEKCTLFSA-N 441.385 4.985 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CSc1nc2ccccc2o1 587869868 PTZBMVKKVAMPTA-UHFFFAOYSA-N 434.399 4.546 0 1 IJAF COc1cccc(CCc2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)c1 587931414 OVQPGAKAZPWZDL-UHFFFAOYSA-N 441.940 4.811 0 1 IJAF CCCC/C=C/c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 587964758 CDCKBGBNFIKJPH-LFYBBSHMSA-N 442.502 4.689 0 1 IJAF c1ccc(-c2nc3c(c(OCCCN4CCN(c5ccccc5)CC4)n2)CCCC3)cc1 653724646 ZDHLZPDWZDJTSY-UHFFFAOYSA-N 428.580 4.614 0 1 IJAF CCOc1ccc([C@@]2(c3cnccc3C)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)cc1 962629411 HQEFWCBTKJKPEW-WINIVTDRSA-N 432.564 4.974 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C[C@H]1CC[C@@H](C(=O)O)C1)c1ccc(F)cc1 963609781 OJCNZUSMOXOQMD-ZVUFPHILSA-N 427.516 4.512 0 1 IJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(C)c1ccc(O)cc1C 963854846 PWAJFNMELZJBHA-IQGLISFBSA-N 425.525 4.909 0 1 IJAF Cn1cc2c(C(=O)N[C@H]3CC[C@H](N4C(=O)OC(C)(C)[C@H]4c4ccccc4)CC3)cccc2n1 1772626308 VZPVLESDRDTHOV-DNVFCKCGSA-N 446.551 4.586 0 1 IJAF O=c1cc(NCCCN2CCN(c3nc(Cl)cc4ccccc34)CC2)c2ccccc2o1 1857590688 WDZOHXJSHKRGTL-UHFFFAOYSA-N 448.954 4.619 0 1 IJAF CCCc1nn(C)c2c(Nc3ccccc3)nc(-c3cc(OC)c(OC)c(OC)c3)nc12 1857621331 QCOOUMAWVVQUDP-UHFFFAOYSA-N 433.512 4.752 0 1 IJAF O=C1C[N@]2C(Cl)(Cl)[C@]2(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F 1857623502 OUFFKFFCHBPRPT-QLXKLKPCSA-N 435.660 4.940 0 1 IJAF O=C(NCc1ccccc1)c1ccc2c(c1)[C@@H](NC[C@@H]1CCCO1)CC1(CCCCC1)O2 789084 XAEAEWLZNPKGNV-UPVQGACJSA-N 434.580 4.912 0 1 IJAF Cn1c2c(c3ccccc31)CCN(CCCCN1CCc3c(n(C)c4ccccc34)C1=O)C2 1623029 ITTVONNXYCIBME-UHFFFAOYSA-N 440.591 4.507 0 1 IJAF O=C(c1ccc2[nH]ccc2c1)N1CCN([C@@H]2c3ccccc3-c3cc([N+](=O)[O-])ccc32)CC1 21289751 BJEQGVIXINOMCZ-RUZDIDTESA-N 438.487 4.604 0 1 IJAF O=C(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1cccc(F)c1 22927596 SKXHWQQEKOCFTE-UHFFFAOYSA-N 446.566 4.822 0 1 IJAF CCOc1ccc(C(=O)OCCCCN(CC)[C@@H]2CCc3cc(OC)ccc3C2)cc1 28767022 LPXZTSOFHNAOSZ-HSZRJFAPSA-N 425.569 4.910 0 1 IJAF Cc1ccc(N2CCN(Cc3csc(N)c3C(=O)c3ccc(Cl)cc3)CC2)cc1 40861941 QQBFTEIZJXNNOZ-UHFFFAOYSA-N 425.985 4.845 0 1 IJAF O=C(NCCc1ccc(OCc2ccccc2)cc1)[C@H](O)CC12CC3CC(CC(C3)C1)C2 40892312 URGHQESXNONMOG-STNUOMRGSA-N 433.592 4.892 0 1 IJAF CCC[C@H](CC(=O)O)c1c2c(c(OC(C)=O)c3c1O[C@@H](C)[C@H](C)C3=O)C=CC(C)(C)O2 85943450 ZFZNPTWZVSMXSK-KCQAQPDRSA-N 430.497 4.754 0 1 IJAF biogenic COc1ncccc1-c1csc2ncnc(N3[C@H]4CC[C@H]3CC(N(C)C3CCC3)C4)c12 146518952 HJFRCNUQRYLTQB-IRXDYDNUSA-N 435.597 4.746 0 1 IJAF Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(NC(=O)[C@@H]5CCCN5)cc4)cc3)[nH]c2c1 168654552 JWWPJZYSXPFDSF-NRFANRHFSA-N 440.503 4.594 0 1 IJAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(F)cc(F)c3[nH]2)C[C@@H](C)O1 586967844 HALWRMHTAGMTPZ-BETUJISGSA-N 441.507 4.690 0 1 IJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)-c1c(Nc2ccccc2)n[nH]c1CC3 586989446 JBRIHFWWEAAYQD-UHFFFAOYSA-N 430.467 5.384 0 1 IJAF CCCCNS(=O)(=O)c1ccc2nc(Cc3sc(-c4ccccc4)nc3C)[nH]c2c1 587010773 BXXOEJKISKWUAB-UHFFFAOYSA-N 440.594 4.664 0 1 IJAF C[C@]1(c2cccc(N3CCOCC3)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337827 BPOKWPWQLYGFCG-AZGAKELHSA-N 433.479 4.642 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cnn(-c3ccccc3)c1N)(c1c[nH]c3ccccc13)O2 587390325 GTSVBLYOJHWXLT-HHHXNRCGSA-N 449.514 4.735 0 1 IJAF CCOc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(Br)c(Cl)c1O 587412649 JOASWWUPAXSAIL-WYRIXSBYSA-N 439.689 4.704 0 1 IJAF COc1cc2c3c(c1)O[C@](C)([C@H](C)Oc1ccc4c5c(c(=O)oc4c1)CCCC5)[C@@H](C2)C3=O 587450799 GLVYKSWQGDASNJ-VKUOHJHSSA-N 446.499 4.654 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)[C@H](c2ccc(OC)cc2)Oc2ccccc21 587484640 HCIORVODYUJLDC-RPLLCQBOSA-N 444.483 4.917 0 1 IJAF CCCN1CCN(c2ccccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587598620 XKBZRSKZKXCWIV-SHQCIBLASA-N 444.531 4.627 0 1 IJAF CCOC(=O)[C@]1(c2ccc(C(C)C)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599579 XZDVINAUCRHWLL-BKMJKUGQSA-N 432.472 4.936 0 1 IJAF O=C(CNc1cccc(C(F)(F)F)c1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658310 KTNFVSWRTKOUKZ-UHFFFAOYSA-N 441.384 4.974 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(C(=O)OC(C)(C)C)[C@H](C)C2)N1 587771597 UIBHBBVQQDKYAT-MRRFBWAASA-N 427.358 4.737 0 1 IJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2cc3ccc(C)cc3nc2N2CCOCC2)N1 962949253 LBSJTNNELIHWIH-SIBVEZHUSA-N 426.564 4.875 0 1 IJAF CN(C)C(=S)Oc1cc(Br)ccc1[C@H]1c2ccc(F)cc2C[C@H]2CCCN21 963103636 LHPKKGMXAPYIOX-OXQOHEQNSA-N 449.389 4.923 0 1 IJAF COc1cc2c(cc1OC)[C@@]1(CC[C@H](OC(C)(C)C)C1)N(C(=O)c1ccccc1N)CC2 963159031 PALDLJYNYKGLHG-QYBDOPJKSA-N 438.568 4.547 0 1 IJAF CCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(CC)cc2)N1S(=O)(=O)c1ccc(C)cc1 61947036 FWFHNIQTVJOWTO-OFNKIYASSA-N 427.566 4.873 0 3 IJAF O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cccc(Cl)c1)c1ccccc1 13736211 CMVKWSMUPSXKPB-QHCPKHFHSA-N 432.907 4.906 0 1 IJAF O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CC[C@H](c1ccccc1)C(F)(F)F)N1CCCC1 13756446 QXEJYPZFGDPVNU-WOZUAGRISA-N 436.518 4.895 0 1 IJAF O=C(NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1)[C@@H](O)c1ccccc1 14956735 CLJMWSXVFXJNQS-SANMLTNESA-N 449.510 4.952 0 1 IJAF COc1ccc(CCC(=O)c2c(O)c(CC=C(C)C)c(O)c3c2O[C@@H](C(C)(C)O)C3)cc1 15216669 RGJKZMFTSNVWKJ-OAQYLSRUSA-N 440.536 4.505 0 1 IJAF biogenic NC[C@@H](C(=O)Nc1cc(Br)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1 40914347 FUHANCRIAJEKGA-OAHLLOKOSA-N 441.354 4.735 0 1 IJAF O=C(NN1CCCCC1)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2Cl)CC1 49070903 BZQDATRLDWHLND-JOCHJYFZSA-N 447.410 4.811 0 1 IJAF O=C(O)[C@@H]1CCCN([C@H]2CC[C@]3(C2)C(=O)c2cc(Cl)ccc2Oc2ccccc23)C1 64446723 AOSLQNBDHSOLAE-QEEIZYTISA-N 425.912 4.916 0 1 IJAF Nc1scc(CN2CCN(c3cc(F)ccc3F)CC2)c1C(=O)c1ccc(Cl)cc1 73220292 DXGZCDTWBDRRKI-UHFFFAOYSA-N 447.938 4.815 0 1 IJAF CCC(CC)CNc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)[C@@H]1CCCC[C@H]1N2 82205818 AHSURBIRDKQEGT-DHIUTWEWSA-N 446.595 4.969 0 1 IJAF O=C(NCc1ccc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)cc1)c1ccco1 96174030 AMJPOYZOCKBDKI-UHFFFAOYSA-N 434.459 4.576 0 1 IJAF O=C(c1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 100122797 NEWPXDOYLDDAMC-OYUWMTPXSA-N 444.550 4.558 0 1 IJAF O=C(O)CCCOc1cc(-c2cccnc2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 143502556 XTOQQNFUWVNSHE-QFIPXVFZSA-N 429.394 4.771 0 1 IJAF O=c1c(Nc2ccc(N3CCCCC3)cc2)c(Nc2ccc(N3CCCCC3)cc2)c1=O 169326087 CTVIQIKGBGVAGO-UHFFFAOYSA-N 430.552 4.750 0 1 IJAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(=O)c3ccccc3)cc2)n1 205141571 QNUAOGCTXZPJMR-LAUBAEHRSA-N 430.508 4.862 0 1 IJAF C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)COCN(C)[C@H]5CC[C@@]45C[C@@]35CC[C@]12C)N(C)C 255212011 GGYRCIQGXDJUPI-RFYJMIDCSA-N 444.704 4.615 0 1 IJAF CN[C@H]1CC[C@H](N=c2c(C(C)=O)c[nH]c3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)CC1 473152129 OXOBGABCLOQFQI-QAQDUYKDSA-N 441.934 4.967 0 1 IJAF CCCNS(=O)(=O)c1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1 586993927 MINUFWSOFJHHJJ-UHFFFAOYSA-N 444.512 4.507 0 1 IJAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cncc(Br)c4[nH]3)c(F)c2)c1 587147131 HWZMBQLCGDGELU-UHFFFAOYSA-N 442.244 4.900 0 1 IJAF COC(=O)c1cc2nc(-c3cccc(NC(N)=O)c3C)[nH]c2c(F)c1Nc1ccccc1 587238828 GKVHJUJWHPLOIA-UHFFFAOYSA-N 433.443 4.698 0 1 IJAF CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3cc(Br)cc(C(=O)O)c3[nH]2)c1 587241214 XPLKXRFLWSHOFJ-UHFFFAOYSA-N 448.273 4.743 0 1 IJAF CCCCCOc1cc2nc(-c3ccc(CC(=O)O)c(N)c3)[nH]c2cc1Br 587249384 KMQREZWTRWUUEN-UHFFFAOYSA-N 432.318 4.771 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1cc(Br)c(OC(F)F)c(OC)c1)[C@@H](C2)C3=O 587421540 LPDZZBUPNJWLCT-GTNSWQLSSA-N 441.224 4.556 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1cc(Br)ncc1Br)CC2=O 587457687 AWWUDOCGTPYGKS-HNNXBMFYSA-N 441.119 4.971 0 1 IJAF COc1ccc(Br)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1O 587537352 DEQJTCBXSQMDKF-DYESRHJHSA-N 443.249 4.572 0 1 IJAF COC(OC)c1c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccnc1Cl 587707671 WDUDFTZOFYBNBG-JDNHERCYSA-N 429.717 4.552 0 1 IJAF CCN(C)C(=O)Oc1cccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587740828 KRPZXXZZKIBNIU-LRTDBIEQSA-N 435.337 4.836 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CC3=Nc4ccc(O)cc4OC3=C2)N1 587797751 SKHNZDBJAYNGTC-WIUDPPPLSA-N 427.273 4.642 0 1 IJAF CCOC(=O)c1cc(Br)c2[nH]c([C@H]3C[C@]3(C)c3ccccc3OC)nc2c1 587930755 PMGRYQZATNTIBY-SPLOXXLWSA-N 429.314 4.956 0 1 IJAF O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1c[nH]c2ccccc12 621428610 HJHGBPSHXBDIDL-APOCOGJHSA-N 444.556 4.887 0 1 IJAF CC[C@H]1Cc2ccccc2[C@@]12c1cc(C(C)=O)ccc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 962623110 KPYCEGBPGWYLPW-XAJLNHFYSA-N 449.547 4.962 0 1 IJAF Cc1cc(Nc2cc(C(C)(C)C)ccn2)nc(-c2ccc(N3CCC[C@@H]3C(=O)O)nc2)c1 1772574763 SXDXECMYKQXKMW-HXUWFJFHSA-N 431.540 4.942 0 1 IJAF CCOC(=O)c1ccc(NC(=O)Nc2cccc(-c3nccc(N4CCCC4)n3)c2)cc1 1772605574 PECLPMBBMSQWNN-UHFFFAOYSA-N 431.496 4.565 0 1 IJAF CC(C)(O)[C@H]1CC[C@H](Nc2cc(N)n3ncc(-c4cccc(OC(F)(F)F)c4)c3n2)CC1 1772636080 LXFAAFKXDBPBJT-SHTZXODSSA-N 449.477 4.619 0 1 IJAF CO[C@@]12C[C@H](C)CN[C@@H]1[C@H](C)[C@@H]1[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]31C)O2 2356666339 KYDJODRINGWTJW-YRQZJASFSA-N 445.688 4.992 0 1 IJAF CCc1nc2c(OCC(=O)c3ccc(F)cc3)cccn2c1N(C)C(=O)c1ccccc1F 61925624 MONCKNORZBKKGF-UHFFFAOYSA-N 449.457 4.713 0 3 IJAF CCCCCNC(=O)[C@H](C1CC1)n1c(=O)c(-c2cc3ccccc3[nH]2)nc2ccccc21 95568073 ICCZNCSGBITDGK-DEOSSOPVSA-N 428.536 4.802 0 3 IJAF COc1ccc2c(c1)c(N1CCCC1=O)c(C(=O)Nc1ccccc1C(F)(F)F)n2C 8592031 IRSUYVVYZYKVIZ-UHFFFAOYSA-N 431.414 4.585 0 1 IJAF C[C@@H]1CN(C/C=C\COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)NC1=O 13491296 QUMGQQIIAAEFAK-SSSWZJSRSA-N 440.543 4.739 0 1 IJAF O=C(NCc1ccccc1)c1cc(C(=O)Nc2ccccc2)n(-c2ccc(Cl)cc2)n1 13491660 ORDUSEXJZHAYAW-UHFFFAOYSA-N 430.895 4.708 0 1 IJAF CC[C@H](COC)Oc1nc(C)nc2c1ncn2-c1ccc(C(C)C)cc1Br 13794891 ZAOPHUGNBUDZOX-OAHLLOKOSA-N 433.350 4.814 0 1 IJAF CCc1nc2c(C)cc(C)nc2n1Cc1ccc(Oc2ccccc2-c2nnn[nH]2)cc1 26186108 HKVMOTGUUWIFJB-UHFFFAOYSA-N 425.496 4.631 0 1 IJAF C[C@@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1 27556868 WPIPAMGQNVWVQW-LJQANCHMSA-N 446.574 4.636 0 1 IJAF COc1ccc([C@@H]2/C=C/CN(C(=O)c3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1 36388535 ZIQYJOMMLGKHMO-AAHGLTIQSA-N 444.506 4.616 0 1 IJAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCN[C@@H]4CC(=O)O)no2)cc1Cl 43206632 NDRMLAKOSVJASB-GOSISDBHSA-N 427.888 4.506 0 1 IJAF Cc1ccc(-c2ccc3oc4cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc4c3c2)o1 73222958 LLJREHOWNIBILL-NRFANRHFSA-N 427.478 4.542 0 1 IJAF in-vitro CCCC[C@H](CC)CNC(=O)[C@@H]1C[C@H](O)CN1c1nc(-c2cccc(Cl)c2)cs1 82194457 DUVBBINNSMIKQH-QSFXBCCZSA-N 436.021 4.736 0 1 IJAF CN(C)c1ccccc1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2 95555251 WZJHTAVVRSUGAY-UCQKPKSFSA-N 447.535 4.907 0 1 IJAF CC(C)n1nc(-c2ccccn2)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 96167398 CWCFYTWMYNKYGR-UHFFFAOYSA-N 440.511 4.584 0 1 IJAF CCc1cccc([C@H](C)CC)c1/N=c1\cc2n(c(=O)n1C)CCc1cc(OC)c(OC)cc1-2 100786476 GYPJCTMOLPJZGD-AXFLSIJESA-N 447.579 4.735 0 1 IJAF CN(C)CCN1C(=O)c2cccc3c(-n4cc(-c5ccc(Cl)cc5)cn4)ccc(c23)C1=O 103230873 FJWNTMKJLRCEKQ-UHFFFAOYSA-N 444.922 4.504 0 1 IJAF CS(=O)(=O)c1ccc(N2CCC(N(c3ccc(Cl)cc3)c3cccnc3)CC2)cc1 103231640 WOGNYOHGZLVUOP-UHFFFAOYSA-N 441.984 4.946 0 1 IJAF Cn1cc(-c2cnc3[nH]cc(-c4cc(C5(c6ccccc6)CCCC5)nc(N)n4)c3c2)cn1 169700745 SLJDYBDWXOHEBW-UHFFFAOYSA-N 435.535 4.863 0 1 IJAF COc1ccc(-c2nc3ccc(O)c4c3c(c2CC(=O)O)-c2ccccc2C4=O)cc1F 586986608 OGNAQNHEUPLLQS-UHFFFAOYSA-N 429.403 4.594 0 1 IJAF Cc1cc(C)c(O)c(-c2nc3ccc(O)c4c3c(c2CC(=O)O)-c2ccccc2C4=O)c1 586992796 XFBKMZCNCNFPKE-UHFFFAOYSA-N 425.440 4.768 0 1 IJAF N[C@H](Cc1ccc(O)c(Cl)c1)c1nc2cc(Br)c(Br)cc2[nH]1 587052708 JCUBIODPCNVKLA-LLVKDONJSA-N 445.542 4.689 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3ccc(-c4ccccc4)c(Cl)n3)nc2c1 587083867 PJWPVTMEWCPHHM-UHFFFAOYSA-N 440.956 4.976 0 1 IJAF Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C\c1nc2cccc(C(N)=O)c2[nH]1 587087352 PFOXYJSLMFMVLR-KTKRTIGZSA-N 426.307 4.692 0 1 IJAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cnc(C(F)(F)F)[nH]c-4n3)c(F)c2)c1 587146932 BXXKBXOGUSJOKY-UHFFFAOYSA-N 432.333 4.503 0 1 IJAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc4c(c3[nH]2)CCCC4)[C@H]2CCCO[C@H]2C1(C)C 587238121 AUYGGYDSNPBUII-OYRDERLMSA-N 425.573 4.997 0 1 IJAF Cc1cc(C)c2c(c1)[C@@]1(C=C(C(=O)O)O2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587356640 KVJDCUYDGXJLMV-ATIYNZHBSA-N 446.430 4.763 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1ccc(OC(=O)c4ccc(F)cc4)c(OC)c1)[C@@H](C2)C3=O 587429079 SBEAHESSIASMGA-UUOWRZLLSA-N 434.419 4.551 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1c(-c3ccc(OC)cc3)nc3ncccn13)CC2=O 587492082 WNXZEJZCSLNELI-OAQYLSRUSA-N 429.476 4.770 0 1 IJAF C[C@@]1(c2cc(Br)cnc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568252 HCCQIJPWYUAQIW-JXFKEZNVSA-N 430.229 4.566 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12C[C@@H]1CC[C@@H](C2)N1Cc1ccccc1 587594173 LUEIGCZWOPCIBG-SKPFHBQLSA-N 427.500 4.920 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccccc1)[C@H]1CC=CC[C@H]1C(=O)O 587611393 SUHLCAIHNPFOMZ-DTNONLPWSA-N 442.467 4.916 0 1 IJAF COc1ccc(Br)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587678915 PEDXEMLDWPRTOW-XLFHBGCDSA-N 429.127 4.983 0 1 IJAF COc1cccc(C(=O)C[C@@]2(C(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587715337 BNZMBHYXYFRTPU-BIBXISHDSA-N 442.275 4.864 0 1 IJAF COc1cc(OC)c([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1C(C)=O 587807869 OIHIPRSDIUMGIW-MQJDWESPSA-N 436.321 4.606 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@H](C)Oc1ccc2c(C)cc(=O)oc2c1 587870226 CCXYUYWNOQZADR-HNNXBMFYSA-N 436.439 4.610 0 1 IJAF COc1ccc([C@H](c2ccccc2)c2nc3cc(I)cnc3[nH]2)cc1 587938333 VAGJEYMQOIBKTH-SFHVURJKSA-N 441.272 4.751 0 1 IJAF Nc1ncnc2c1c(-c1cccc(OCC3CCCC3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1 653720270 NLNZLUUKZLWEIZ-TYKWCNGQSA-N 431.584 4.906 0 1 IJAF Cc1ccc(-n2cccc2[C@@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c(C)c1 962646977 TYPRQXXBZXZGHV-RPLLCQBOSA-N 425.532 4.830 0 1 IJAF Fc1cccc2c1CCN([C@H]1CCSC1)[C@@]2(c1ccc(C2OCCO2)s1)C1CC1 962706747 OKQCZOYJFUZKSL-HJPURHCSSA-N 431.598 4.950 0 1 IJAF CN1C=C(Br)[C@@]2(C=C1C(F)(F)F)NCCc1c(Cl)cc(Cl)cc12 963121423 LKBJGMUZMQDJLO-AWEZNQCLSA-N 428.079 4.962 0 1 IJAF COc1ccc(C(=O)c2cc3cc([C@H]4NCCc5c(C(=O)O)cccc54)ccc3o2)cc1 963125834 VANQWNBWGAYZET-XMMPIXPASA-N 427.456 4.606 0 1 IJAF O=S(=O)(Nc1ccc(Nc2ccnc(N3CCCC3)n2)cc1)c1ccc2ccccc2c1 1857616444 VPFCMJCHULHVBY-UHFFFAOYSA-N 445.548 4.774 0 1 IJAF CC1=C[C@H](CNC(=O)CCCC(=O)O)[C@@H](C(C)C)C[C@H]1Cc1nc2ccc(C)cc2[nH]1 2356286745 ONASJRWLKJIACJ-XUVXKRRUSA-N 425.573 4.640 0 1 IJAF CS[C@@H]1CC(=O)CCCC(C)=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@@]32C1=O 2356434458 SKBNNAZECLMWGM-GUCDRIHASA-N 431.642 4.736 0 1 IJAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@](C)(O)CO2 2356509387 NHBDEADLHQSGDF-NDVBQXAHSA-N 430.629 4.829 0 1 IJAF CC(=O)O[C@@H]1C=C(C)[C@H](O)CC=C(C)C[C@H](OC(=O)C=Cc2ccccc2)[C@@H]1C(C)C 2356628650 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IJAF COc1ccc(Cl)c2c1CCN[C@@]2(c1ccc(OC(C)=O)cc1)c1ccc(F)cc1F 963269000 CWVIIUDSEFJOIY-DEOSSOPVSA-N 443.877 4.990 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C(F)(Cl)Cl)C(Cl)(Cl)Cl 963635678 NPKBXCOCRWZNOO-MADCSZMMSA-N 425.542 4.904 0 1 IJAF CCc1nc(-c2ccc(O)cc2)n(-c2cccc(C(=O)NCCCCc3ccccc3)c2)n1 1857555219 LJJQKZIKUKEUKN-UHFFFAOYSA-N 440.547 4.955 0 1 IJAF COc1cc(/C=C/C(=O)O)ccc1[C@@H]1c2ccc3n[nH]cc3c2C[C@@H](C)N1CC(C)(C)F 1857589768 PHRPMAHDBRPREG-QJZFSICZSA-N 437.515 4.753 0 1 IJAF CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(C)c1C 906798 NVKWACSJXNODPI-UHFFFAOYSA-N 429.977 4.911 0 1 IJAF CN1C(=O)[C@H](NC(=O)c2ccc(C(C)(C)C)cc2)N=C(c2ccccc2F)c2ccccc21 13601694 WMQHKRYEXNCHJH-DEOSSOPVSA-N 443.522 4.693 0 1 IJAF CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnnn2C)cc1 13833594 YDXKLVLFROFBFN-UHFFFAOYSA-N 442.567 4.788 0 1 IJAF CCn1c2ccccc2c2cc(S(=O)(=O)Nc3cc(OC)c(OC)c(OC)c3)ccc21 35064595 BAZZRLJFCKDQKR-UHFFFAOYSA-N 440.521 4.641 0 1 IJAF CC(C)(Oc1ccccc1F)[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242414 NJWKDECCDCFCCL-ZKDXSVCWSA-N 429.488 4.920 0 1 IJAF CNc1nc(Nc2c(C)cc(C)cc2C)nc(NC2CCN(Cc3ccc(F)cc3)CC2)n1 73296581 AOQLIYZUDGCISK-UHFFFAOYSA-N 449.578 4.798 0 1 IJAF CC1(C)C[C@]2(NC(=N)N(CC(F)(F)F)C2=O)c2cc(-c3cccc(Cl)c3)ccc2O1 95601886 GHARMVZBQPOGLS-FQEVSTJZSA-N 437.849 4.692 0 1 IJAF CCc1ccc([C@@H]2C[C@@H](NC(=O)N(C)c3ccccc3)CN(C(=O)C3CCCC3)C2)cc1 114342849 DBERYODNBGZKAA-DNQXCXABSA-N 433.596 4.970 0 1 IJAF O=c1c(-c2nc3c(F)cc(Cl)cc3[nH]2)cc(Br)cn1Cc1ccccc1 587006717 NYMCUSRYCJMVGA-UHFFFAOYSA-N 432.680 4.995 0 1 IJAF FC(F)=C(C[C@@H]1CCCN1)c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587088045 IEXXVAISMCXZON-ZETCQYMHSA-N 426.183 4.974 0 1 IJAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2c(F)cnc(Cl)c2[nH]1 587141940 ZZCDFNNQKVFQCA-ZDUSSCGKSA-N 449.310 4.609 0 1 IJAF Fc1ccc(Br)c(-c2nnc(CCc3nc4cnc5ccccc5c4[nH]3)o2)c1 587157971 RJILSAHIOFYERJ-UHFFFAOYSA-N 438.260 4.848 0 1 IJAF COC(=O)Nc1nc2ccc([C@]3(c4cccs4)CC(=O)c4cc(C)cc(N)c4O3)cc2[nH]1 587413879 QRGCFKKJLMCRIT-QHCPKHFHSA-N 448.504 4.602 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cnn(Cc2ccccc2Cl)c1 587548793 QOZHYJVPNIWFHP-URXFXBBRSA-N 432.863 4.993 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccc(NC(=O)C(F)(F)F)c1 587549050 PMBBTANRWQWMLU-PXNSSMCTSA-N 429.350 4.596 0 1 IJAF COC(=O)c1ccc2c([C@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c[nH]c2c1 587591777 WXMNFWOPNQOZSC-OFVILXPXSA-N 429.428 4.537 0 1 IJAF CCOC(=O)c1oc2c(c1C)[C@@]1(CCC2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587827533 JYTQRWQAWQHRCR-MQJDWESPSA-N 436.321 4.780 0 1 IJAF Cc1ccc(COc2ccc3cc(-c4noc([C@@H]5CCCN5C(=N)N)n4)ccc3c2)cc1 653873340 FLRPZXAMHPRVTJ-QFIPXVFZSA-N 427.508 4.808 0 1 IJAF CCOc1ccc([C@]2(c3cnccc3C)c3cc(OC)c(OC)cc3C[C@H](C)N2C)cc1 962629405 HQEFWCBTKJKPEW-UZTOHYMASA-N 432.564 4.974 0 1 IJAF COc1ccc2c(c1OC)[C@]1(C=C(c3cccc(O)c3)Oc3cc(O)ccc31)N(C)[C@@H](C)C2 962645403 ZPAGLRMVOVOYBH-RKOGDMNLSA-N 445.515 4.669 0 1 IJAF Cc1ccccc1[C@]1(c2ccc(Cl)nc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962959135 DYSYYFYLDRXRMJ-VGSWGCGISA-N 449.284 4.866 0 1 IJAF CC(C)(C)OC(=O)[C@@H]1[C@H]([C@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)C1(C)C 963184717 TVRGROXFNHTXBJ-FZKCQIBNSA-N 447.881 4.613 0 1 IJAF c1ccc(COc2ccc3[nH]c4c(c3c2)CCN[C@]4(c2ccccn2)[C@@H]2CCCO2)cc1 963831545 HDCVHRHNDYIZHI-AHKZPQOWSA-N 425.532 4.710 0 1 IJAF COc1cccc(N2CCN(C(=O)CN(Cc3ccccc3)c3ccc(Cl)cc3)CC2)c1 1772611444 XEHSELQNFKIOQP-UHFFFAOYSA-N 449.982 4.704 0 1 IJAF Oc1nc(CCCCN2CCN(Cc3ccccc3)CC2)nc2c1sc1ccccc12 1857566180 IZWYRHFYSOFNMK-UHFFFAOYSA-N 432.593 4.691 0 1 IJAF COc1cc(N(CC(C)C)c2cc(Cl)c(F)cc2F)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O 1857613216 FTLLETYQIDJYGU-STQMWFEESA-N 438.858 4.719 0 1 IJAF O=C(NCCN1CCC(Cc2ccccc2)CC1)c1cc2c(O)nc3ccccc3c2s1 1857744146 OTBNLKSSWAVLTD-UHFFFAOYSA-N 445.588 4.840 0 1 IJAF COc1ccc(OC)c(N=c2[nH]c3c(s2)C[C@]2(C)CC[C@@H]4[C@H](C)C(=O)O[C@@H]4[C@H]2[C@H]3C)c1 2356369011 OPHGOBFTAAQRKZ-JHJRLYMOSA-N 442.581 4.579 0 1 IJAF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CCC2=C3[C@H](O)[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C 2356509626 WHUHGDKCTXRPAK-BHIVPBKOSA-N 446.672 4.611 0 1 IJAF O=C(O)CC1=C(n2nc(-c3c(-c4ccccc4)nn4ccccc34)ccc2=O)CCCCC1 600527 FYVRWMAVMDCLPI-UHFFFAOYSA-N 440.503 4.875 0 1 IJAF CC(C)CN1CC(=O)N2C[C@@H](c3ccc(Cl)cc3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2131854 CIFGKXNDGZFFBX-UQBPGWFLSA-N 435.955 4.509 0 1 IJAF biogenic CC[C@H](C(=O)NCCc1ccc(Cl)cc1)N1C(=O)COc2ccc(C(C)(C)C)cc21 2953474 XFTMZVRVVZXZJM-LJQANCHMSA-N 428.960 4.500 0 1 IJAF CCCCCOC[C@H]1C[C@@]2(C[C@@](C)(c3csc(Nc4ccccc4)n3)OC2=O)C(=O)O1 4003918 MQGRWPHCKCMKFT-MQNAVGNWSA-N 444.553 4.558 0 1 IJAF COc1cc2c(cc1Br)CCN(CCCCN(C)C)C[C@@H]2c1ccccc1 13743892 HXQUNKIFYHBJDP-OAQYLSRUSA-N 431.418 4.790 0 1 IJAF COc1ccc(S(=O)(=O)c2ccc([C@@H](C)N3CCN(C4CCCCC4)CC3)cc2)cc1 22924568 AWMYFVQONDTWPK-HXUWFJFHSA-N 442.625 4.539 0 1 IJAF O=C(O)CCn1c2c(c3cc(NS(=O)(=O)c4ccc5ccccc5c4)ccc31)CCCC2 28338240 ADRSGYIJQVGDKH-UHFFFAOYSA-N 448.544 4.949 0 1 IJAF CC(=O)N(CCCCF)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1 29124105 NWABGIRCBKAIMB-UHFFFAOYSA-N 436.512 4.791 0 1 IJAF C[C@@H](OC[C@@]1(c2ccccc2)C[C@@H](O)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 40393507 IWCIFSUKOATETE-QHLBDZCJSA-N 447.375 4.578 0 1 IJAF COc1cccc([C@H]2CN(CC(=O)O)C(=O)[C@H](CC(C)C)c3ccc(Cl)cc32)c1OC 71315977 AQYUGNGWEXBZGP-WOJBJXKFSA-N 445.943 4.546 0 1 IJAF O=C(O)C1=CNC=C(C(=O)OC/C=C/c2ccccc2)[C@H]1c1ccc(Cl)c(Cl)c1 84654936 HMRRVXVOLFRPCV-PDGUBNMISA-N 430.287 4.789 0 1 IJAF C[C@@H]1C[C@H](O)C[C@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)sc2N)C1 141478384 SDSSZBQMUURFEC-XQQFMLRXSA-N 444.507 4.582 0 1 IJAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](NC(C)C)CC2 143544671 YNFYNSIDVJUEPK-IZZNHLLZSA-N 442.669 4.588 0 1 IJAF O=C(NC1(Cc2ccccc2)CC1)c1nccnc1Oc1ccc(Nc2ccccn2)cc1 147466988 SKONCKVWSYBQFX-UHFFFAOYSA-N 437.503 4.913 0 1 IJAF O=C(CCCN1CCC(n2c(SCCO)nc3ccccc32)CC1)c1ccc(F)cc1 169346464 XLHKHNYCEAZYRE-UHFFFAOYSA-N 441.572 4.560 0 1 IJAF COc1ncccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1 169695830 NTSOSZQJPXPQHI-LEWJYISDSA-N 448.544 4.625 0 1 IJAF CC1=N[C@@H]2N=NNN2[C@@H](c2ccc(OCc3ccccc3)cc2)[C@H]1C(=O)Nc1ccccc1 299807400 CPHINPPHIWJTEQ-SONWIMMPSA-N 440.507 4.507 0 1 IJAF C[C@H](NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccsc1)c1ccc(F)cc1 299883731 RWMIKVKKGGELHD-PNDGYVOYSA-N 437.540 4.922 0 1 IJAF N=C(NC(=O)N1CCN(c2cc(Cl)cc(Cl)c2)CC1)Nc1ccc(Cl)cc1 473151572 QNOGBGNXTNYNAN-UHFFFAOYSA-N 426.735 4.525 0 1 IJAF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3cc(C(F)(F)F)cnc3[nH]2)cc1 586949586 ZTRRCUZGOYMJSH-UHFFFAOYSA-N 432.427 4.753 0 1 IJAF COC(=O)c1cc2nc(-c3cccn3-c3ccc(Br)cc3C)[nH]c2cc1OC 586981682 SUELXYUMCKWKMG-UHFFFAOYSA-N 440.297 4.887 0 1 IJAF COC(=O)c1cc2nc([C@@]3(N)C[C@H]3c3ccccc3F)[nH]c2c(F)c1Nc1ccccc1 587157011 QRSNHSVSUIMUCD-UPCLLVRISA-N 434.446 4.713 0 1 IJAF C[C@@]1(c2ccc(N3CCOCC3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587348445 WZWSERHTEVGVSP-RSXGOPAZSA-N 433.479 4.642 0 1 IJAF COc1ccc([C@]2(CCn3ccnc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587577137 MMKYTWNFHIOURE-BVAGGSTKSA-N 442.471 4.545 0 1 IJAF CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1[C@]1(C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587585675 FUFBFXCWSJOMFY-OHGMFUDRSA-N 437.492 4.512 0 1 IJAF Cc1nn2c3ccccc3n(C)c2c1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587589526 XPVBPHKKKQYJEK-NVQXNPDNSA-N 439.471 4.717 0 1 IJAF O=C(c1cc(-c2ccccc2)on1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656614 OBRRKOXYIRXRKY-UHFFFAOYSA-N 429.382 4.685 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(=O)Nc2ccc(F)cc2F)N1 587726786 ZURJRIMSBHZZPB-OVWNDWIMSA-N 427.264 4.645 0 1 IJAF CC(=O)N1C[C@@H]2CC[C@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)c3cccc1c32 587777263 ZXTRDVHZQALKOP-RGDDPNHNSA-N 429.333 4.610 0 1 IJAF CCOC(=O)c1[nH]c2c(c1C)[C@@]1(CCC2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587792588 PHEBJIVHKJQYEY-WIUDPPPLSA-N 435.337 4.516 0 1 IJAF COc1cccc([C@@H]2CC(=O)C[C@@]3(C2)N[C@H](C)Cc2cc(Br)c(F)cc23)c1 587806288 HJOCFVUZGJRZOB-GGRMYQCBSA-N 432.333 4.863 0 1 IJAF O=c1c(-n2cccn2)nc(Cl)c(-c2c(F)cc(F)cc2F)n1-c1ccccc1Cl 653786695 NNHSMFWZWZBXRA-UHFFFAOYSA-N 437.208 4.809 0 1 IJAF CCC(C)(C)[C@]1(c2ccc(Br)cc2)NCCc2ccc(C(=O)N(C)C)cc21 962926515 PLIPEYUDVRAWCW-HSZRJFAPSA-N 429.402 4.976 0 1 IJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc3ccccc3nc2SCC(=O)OC)N1 962954041 XDKNLJNESCQVIN-VOIUYBSRSA-N 431.561 4.995 0 1 IJAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@H](c2ccc(-c3cnc(Cl)c(F)c3)cc2)N1 963230961 RFKZOYQQGIDZIT-FGZHOGPDSA-N 433.870 4.778 0 1 IJAF O=C(Nc1ccccc1OC(F)(F)F)c1c(NC(=O)C(F)(F)F)sc2c1CCC2 1772644326 KMARXDDEOZBQRS-UHFFFAOYSA-N 438.349 4.889 0 1 IJAF CC[C@@H](C)NC(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1Cl 2909385 KBVKEMBZGYVTED-SNVBAGLBSA-N 442.393 4.761 0 1 IJAF COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1 13859863 WQULYHKGCLHTBZ-KMDXXIMOSA-N 446.503 4.617 0 1 IJAF C[C@]12CC[C@]3(C1)[C@@H](C[C@@H]2O)C[C@@H](OC(=O)c1ccccc1)[C@H]1[C@]3(C)CCC[C@@]1(C)CO 25989464 GRHQTTJLYWYUIY-VBSGQDNNSA-N 426.597 4.978 0 1 IJAF COc1cc2c(cc1OC)[C@@H](CCN1CCN(c3cccc(Cl)c3)CC1)OCCC2 27731165 MKYIRYPTDJPVTG-JOCHJYFZSA-N 430.976 4.573 0 1 IJAF Clc1ccccc1OC1CCN(c2ccc(-c3nc(Cc4ccccc4)no3)nn2)CC1 28655423 OTXWBDKNIYLSNZ-UHFFFAOYSA-N 447.926 4.819 0 1 IJAF CC1(C)CCC[C@@]2(C)Oc3c(O)ccc(-c4oc5cc(O)cc(O)c5c(=O)c4O)c3C[C@@H]12 43061073 RQGIPLQXOXXTRU-AVRWGWEMSA-N 438.476 4.802 0 1 IJAF biogenic NCCCCCCCNCc1c2c(nc3ccccc13)-c1cc3ccccc3c(=O)n1C2 45392115 LLBSDAZPGDEVAK-UHFFFAOYSA-N 426.564 4.577 0 1 IJAF Cc1ccc(CNc2ncnc3c2nc(C(C)C)n3CCCCOC(=O)C(F)(F)F)cc1 82179360 MSDSMVNXJYWFPY-UHFFFAOYSA-N 449.477 4.756 0 1 IJAF CCOC(=O)c1c(-c2cccc(Br)c2)[nH]c2cc(OC)c(Cl)cc2c1=O 95557671 YXEIUIBYFRLVEF-UHFFFAOYSA-N 436.689 4.796 0 1 IJAF COc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1 96283869 BEFVJTSMLGHNEY-UHFFFAOYSA-N 428.517 4.675 0 1 IJAF O=C(NC(=O)c1c(F)cccc1F)Nc1ccc([C@H]2CC(c3ccc(F)cc3)=NO2)cc1 103201078 SMSDLWWRSKHWKI-HXUWFJFHSA-N 439.393 4.932 0 1 IJAF Cc1nc2ccccc2nc1N1C[C@@H]2CN(C(=O)c3ccccc3-c3ccccc3)C[C@H]2C1 116828291 AUOVDLRSGKHWLH-FGZHOGPDSA-N 434.543 4.814 0 1 IJAF O=C(NC[C@@H]1CCCCN1)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1 169710685 LNXKYQKFNWKJHK-FPOVZHCZSA-N 449.576 4.874 0 1 IJAF Cc1ccnc(NC(=S)N2C[C@@H]3CN(c4ccc(Cl)cc4C(F)(F)F)C[C@H]3C2)c1 198797120 JMIOQFSVVMHOQL-KBPBESRZSA-N 440.922 4.827 0 1 IJAF CC(=O)NCCCCN(Cc1nccc2c1[nH]c1ccccc12)[C@@H]1CCCc2cccnc21 208474757 IVQRTTMAWAWTHK-RUZDIDTESA-N 441.579 4.907 0 1 IJAF CC(C)(C)OC(=O)NCc1nc(-c2nc3cc(Br)c(F)cc3[nH]2)cs1 587014123 LOWNKBBRKDTVFK-UHFFFAOYSA-N 427.299 4.613 0 1 IJAF Oc1c(Br)ccc2nc(Cn3c(-c4cscn4)nc4ccccc43)[nH]c12 587029211 LBYFJFCJNUMDKH-UHFFFAOYSA-N 426.299 4.553 0 1 IJAF FC(F)(F)CCc1ocnc1-c1nc2c(Br)cnc(Br)c2[nH]1 587091152 BRHKALLONXZVJW-UHFFFAOYSA-N 440.017 4.633 0 1 IJAF O=C(CCc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1)Nc1cccc(F)c1 587161633 AHHKOYJWECXDBZ-UHFFFAOYSA-N 446.198 4.934 0 1 IJAF Fc1ccc(-n2nnc(-c3nc4c(Cl)c(Br)cnc4[nH]3)c2C2CC2)cc1 587169246 YZPHHLXLPPUGSC-UHFFFAOYSA-N 433.672 4.638 0 1 IJAF CN(C(=O)OC(C)(C)C)[C@@H](c1ccccc1)c1nc2ccc(Br)c(O)c2[nH]1 587192544 VKEXGTAGSGFHQO-INIZCTEOSA-N 432.318 4.987 0 1 IJAF COc1cc(-c2nc3ccc(OCc4ccccc4)cc3[nH]2)ccc1OCC(=O)NC(C)C 587219012 AWXBEGOWUPDMRL-UHFFFAOYSA-N 445.519 4.721 0 1 IJAF O=C1c2ccc(O)cc2O[C@@](c2ccc(F)cc2)(C2CCNCC2)[C@H]1c1ccc(F)cc1 587338693 UUWVGHDMUGZZHT-AHWVRZQESA-N 435.470 4.924 0 1 IJAF Cc1ccc(-c2c(-c3ccc4c(O)nc(O)nc4n3)c(O)nc3ccc(Cl)cc23)cc1 587368335 GZSKAELFKXHPIL-UHFFFAOYSA-N 430.851 4.986 0 1 IJAF C[C@]1(c2cc(I)ccc2N)CC(=O)c2ccc3c(c2O1)CCCC3 587503127 HGJGGPPYNKAWHZ-HXUWFJFHSA-N 433.289 4.633 0 1 IJAF COc1ccc(-c2n[nH]cc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587587053 FHJDLUZWFRURFQ-BWKNWUBXSA-N 444.443 4.502 0 1 IJAF Cc1cc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)ncc1Br 587682246 KNAPUEBDKHMFTQ-QGHHPUGFSA-N 428.143 4.852 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)([C@H]2CC[C@@H](C(=O)O)C2)N1 587828139 RSCNMZMURPFTSW-TYGMBGIGSA-N 432.333 4.867 0 1 IJAF COc1c(C(C)C)cc2c(c1O)[C@@]1(c3nc4cnnc(O)c4[nH]3)CCCC(C)(C)[C@@H]1CC2 587932437 OGIUMATZTGZAOR-SSOJOUAXSA-N 436.556 4.955 0 1 IJAF Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(Nc3ccc(N4CCCC4)cc3)nc21 653799671 MAPMGRSQBFNPGP-UHFFFAOYSA-N 449.461 4.743 0 1 IJAF COc1cccc2c3c(cnc12)CCN[C@]31CCN(Cc2ccccc2)C[C@H]1C(F)(F)F 963039100 TWWSGIWBPQWNOG-QPPBQGQZSA-N 441.497 4.669 0 1 IJAF O=C1C[C@@H]([C@]2(c3ccccc3)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)CO1 963833889 YONGSSJKOCLRSM-PIKZIKFNSA-N 438.527 4.699 0 1 IJAF Nc1c(C(c2cccc(Cl)c2)c2c(N)c3ccccc3oc2=O)c(=O)oc2ccccc12 1857559126 OBXNNJNAMADXCC-UHFFFAOYSA-N 444.874 4.897 0 1 IJAF CC(=O)Nc1cccc(-c2cc(=O)n3nc(C(F)(F)F)c(-c4ccc(Cl)cc4)c3[nH]2)c1 1857589086 LOXOSBDEQGCRMH-UHFFFAOYSA-N 446.816 4.987 0 1 IJAF COc1cc2ncnc(C3CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)c2cc1OC 1857607362 ASTDULMRWPJKEJ-UHFFFAOYSA-N 447.457 4.925 0 1 IJAF CC=C(C)C(=O)O[C@@H]1C=C(C(=O)O)[C@H](CCC2=CCOC2=O)[C@@]2(C)CCCC(C)(C)[C@H]12 2356570637 QCMHMJHNLYAUIH-PBQROFAYSA-N 430.541 4.601 0 1 IJAF Cc1nc(-c2ccccc2Br)cc([C@@H]2CN3CC[C@H]2C[C@H]3CNCC(C)C)n1 2356837217 LICGYKLYRZHBOI-CMKODMSKSA-N 443.433 4.638 0 1 IJAF CC(=O)Oc1cc2c(cc1Cl)[C@@H](c1cccs1)C[C@]1(CC(C)(C)NC(=S)N1)O2 13545844 YOFHBVDWFCZESI-RNODOKPDSA-N 436.986 4.584 0 3 IJAF CN(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2ccccc2Cl)c1 201459240 WXACVAXFCGSUJK-UHFFFAOYSA-N 429.925 4.518 0 3 IJAF C[C@H](NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccccc1)c1ccc(F)cc1 4044355 OCYFBGFKMAGNHH-YRSQORNKSA-N 431.511 4.861 0 1 IJAF CC[C@H](O)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4205341 JJODXAMVODQHPR-ARNLJNQMSA-N 448.950 4.986 0 1 IJAF O=C(Nc1cc(F)cc(F)c1)N1CCC2(CC1)C(=O)N(C1CC1)[C@@H]2c1ccc(Cl)cc1 58512033 CDMVUXVEJMJLQM-HXUWFJFHSA-N 445.897 4.978 0 1 IJAF Cc1nc2cnc(Oc3ccc4ncsc4c3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1 73313943 IAOJMVQPBCXIRY-KRWDZBQOSA-N 449.580 4.622 0 1 IJAF Fc1ccc(CCNc2ncnc3c2nc(CCc2ccccc2)n3C[C@@H]2CCCO2)cc1 82187438 GXEKDFJOHVTLQS-QFIPXVFZSA-N 445.542 4.584 0 1 IJAF O=C(Nc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)[C@@H]1C[C@H]1c1cccnc1 103241061 YDEAQODWPMQHBL-VQTJNVASSA-N 446.450 4.675 0 1 IJAF Cn1nc2c(c1-c1ccccc1Cl)-c1nc(Nc3cnc4ccccn34)ncc1CC2 143029027 RIHKXAZNQSSOLG-UHFFFAOYSA-N 427.899 4.687 0 1 IJAF Cc1oc2c3c(ccc2c(=O)c1C)OC[C@H]1[C@@H]3c2c(c3ccccc3oc2=O)OC1(C)C 169330910 KRDVPCKHPAEJFN-LPHOPBHVSA-N 430.456 4.828 0 1 IJAF c1cc2c3cnc(Nc4ccc(NC[C@H]5CCCNC5)cn4)nc3n(C3CCCC3)c2cn1 169706644 INZATVUQLHACKG-KRWDZBQOSA-N 442.571 4.645 0 1 IJAF C[C@H]1[C@H]2[C@@H](C[C@]13CC[C@@H](C)CO3)O[C@H]1[C@@H]3CC[C@H]4C[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C 255287912 ZVWCWPUAQHAINU-YKRFVQTKSA-N 432.645 4.560 0 1 IJAF O=C1N(Cc2ccccc2Cl)c2cccn2S(=O)(=O)N1Cc1cccc(Cl)c1 473084141 QOIRDLGMMVNBON-UHFFFAOYSA-N 436.320 4.530 0 1 IJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c2c1 586891151 SVVLYCXTVBGBGW-KBMIEXCESA-N 445.544 4.744 0 1 IJAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3ccc([C@H](N)N=O)cc3[nH]2)c1C 587165882 OKYPNNOYSGUMAZ-HSZRJFAPSA-N 449.486 4.622 0 1 IJAF CCS(=O)(=O)c1ccc2nc(-c3cc(C)ccc3N(C)C(=O)OC(C)(C)C)[nH]c2c1 587198077 GDDZYLUSHGHYKU-UHFFFAOYSA-N 429.542 4.703 0 1 IJAF CC(C)(C)OC(=O)N[C@@H](Cc1nc2cccc(I)c2[nH]1)C(C)(C)C 587205356 QAJHMBNTZIHWSY-ZDUSSCGKSA-N 443.329 4.649 0 1 IJAF O=C(/C=C/c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1)Nc1ccccc1 587243869 JSBBVDMOTWEAFW-VOTSOKGWSA-N 426.192 4.876 0 1 IJAF CCOC(=O)[C@@]1(c2cc(F)cc(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587334158 LNRDTLWLWBGPTH-URXFXBBRSA-N 442.389 4.627 0 1 IJAF COC(=O)[C@@]12C[C@H]3C[C@@H](C1)[C@@]1(Oc4cc(O)ccc4C(=O)[C@@H]1c1ccc(F)cc1)[C@H](C3)C2 587348995 IAJQCAKBLNXGQL-VTIAIFDYSA-N 436.479 4.628 0 1 IJAF CCc1ccc2c(c1)[C@]1(C=C(C(=O)O)O2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587355589 DXQMHDGNGMZSMK-OZXSUGGESA-N 446.430 4.709 0 1 IJAF CCOC(=O)[C@@H](Cc1ccc(C(C)(C)C)cc1)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443592 WJVZXQMKIGGISV-GNMOFYLKSA-N 436.548 4.921 0 1 IJAF COc1ccc(CN2C(=O)C[C@]3(C=C2C)CC(=O)c2ccc4c(c2O3)CCCC4)cc1OC 587518038 ZAZGMHNEHLHFEM-MHZLTWQESA-N 447.531 4.623 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cn2cc(Br)ccc2n1 587541899 DTGSXBKKENOGMY-WIYYLYMNSA-N 437.249 4.505 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc2ncc(Br)cc2o1 587547725 RCEMPUZVNGBLHJ-GHTZIAJQSA-N 438.233 4.999 0 1 IJAF CC(C)(C)OC(=O)N1CCC[C@@H]1C[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587583270 RDELENNASJZEMW-KQUPGTECSA-N 439.508 4.902 0 1 IJAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OC(=O)C(C)C 587595286 QXCWNTVTGGVHNJ-XUZZJYLKSA-N 434.444 4.665 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]c3cc(Br)ncc23)N1 587687715 ZZMPFSVITZPCQJ-RBHXEPJQSA-N 439.126 4.851 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(C(=O)c3ccccc3)cn2C)N1 587756556 RXMOTBZKVNXDKV-ZSEKCTLFSA-N 427.317 4.781 0 1 IJAF Cc1nn(C(=O)OC(C)(C)C)c(C)c1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587759659 UXJYHUFWURNVPB-XTZNXHDOSA-N 438.341 4.808 0 1 IJAF COc1cccc([C@@]2(c3cccnc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587770537 AKSPLSSFGKBVLW-FPTDNZKUSA-N 427.317 4.818 0 1 IJAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2ccc(C)cc2[nH]1 587786101 CHLQWLGNLJCORZ-UHFFFAOYSA-N 434.448 4.845 0 1 IJAF COCCCOc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587792414 KXDGTICGNJNWDJ-LRTDBIEQSA-N 438.337 4.636 0 1 IJAF CCOC(=O)C[C@@]1(Cc2cccc(C)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587799584 SOXYLYXLVFYRRJ-IVZQSRNASA-N 434.349 4.822 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(c2ccc3c(c2)CCC3)N1 587825181 BMJPKJZNGALSGD-WHEQGISXSA-N 432.333 4.720 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 587859980 NXVANJWSCJUQTG-ZDUSSCGKSA-N 448.306 4.538 0 1 IJAF Cc1c(C(=O)Nc2ccc(Oc3cc[nH]c4nccc3-4)c(F)c2)nnn1-c1ccccc1 653728675 ILHMGVBNWFPGAK-UHFFFAOYSA-N 428.427 4.587 0 1 IJAF CN(C)C(=O)c1ccc2c(c1)[C@@]1(C=C(c3ccccc3Cl)Oc3ccccc31)NCC2 962926704 UCIAMSUETKRACG-SANMLTNESA-N 430.935 4.865 0 1 IJAF CC[C@H](C)CN(C)c1ccc(F)cc1[C@H]1N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962965672 LOUCWIFFZWXFNZ-HEVOHVLSSA-N 440.893 4.928 0 1 IJAF COc1ccccc1Nc1nc(NC(=O)N[C@H](C)c2ccccc2)cc2[nH]nc(OC)c12 1772614476 BPXDZBADIWMGFD-CQSZACIVSA-N 432.484 4.601 0 1 IJAF Cc1nc2ccc([C@]3(O)CC[C@H](O)CC3)cc2c(=N[C@H](C)c2cccc(C(F)(F)F)c2)[nH]1 1857541030 VZNDYKUEFWDFOK-WNHYQHMGSA-N 445.485 4.675 0 1 IJAF COC(C)(C)[C@@H]1CC[C@@]2(C)C[C@H]1C1=C([C@H](CC(C)=O)OC1=O)[C@@H]2C=COC(=O)C=C(C)C 2356384845 CVIBPCJGWXXHLP-YRPQLVBMSA-N 444.568 4.688 0 1 IJAF CC1=C[C@H](CNC(=O)CCCC(=O)O)[C@H](C(C)C)C[C@@H]1Cc1nc2cccc(C)c2[nH]1 2356623871 MLECKZPOWRGTQV-AQNXPRMDSA-N 425.573 4.640 0 1 IJAF CSc1[nH]nc(NC(=O)c2ccc(Cl)cc2)c1S(=O)(=O)c1ccc(Cl)cc1 1037455 OOEJKNSQVFIOEF-UHFFFAOYSA-N 442.349 4.524 0 1 IJAF CC(C)CN(CC(=O)N1CCc2sccc2[C@@H]1c1ccc(F)cc1)C(=O)c1ccco1 16504384 SOJIUHKHURKSAN-QHCPKHFHSA-N 440.540 4.753 0 1 IJAF C[C@H](OC(=O)[C@@H]1C[C@H]2c3cccc4c3c(cn4C3CCCCCC3)C[C@H]2N(C)C1)[C@@H](C)O 29488938 RPRVYTFKQFZVOD-WTGSLCBHSA-N 438.612 4.809 0 1 IJAF Cc1cc(N[C@@H](CC(C)C)C(=O)NCCc2ccccc2)nc(NCc2ccccc2C)n1 45168274 MYQSOHZHPOQFDD-DEOSSOPVSA-N 445.611 4.891 0 1 IJAF O=c1[nH]c2cccc(OC3CCN(CC[C@@H]4CCc5[nH]c6ccc(F)cc6c5C4)CC3)c2o1 45245059 FJOGXSUKUXQYQW-INIZCTEOSA-N 449.526 4.780 0 1 IJAF COC[C@H](NC(=O)c1cnc2c(-c3ccc(C(C)C)cc3)cnn2c1C)c1ccccc1 45496029 WZNPDANXKTZOLY-DEOSSOPVSA-N 428.536 4.946 0 1 IJAF CC(=O)NC[C@H](CCN1[C@H]2CC[C@@H]1CC(n1c(C)nc3ccccc31)C2)c1ccccc1 66066486 IDAYNWXXFKJJNC-YTGPUZKVSA-N 430.596 4.823 0 1 IJAF c1ccc2c(-c3nc(CN4CCN(Cc5ccc6c(c5)OCO6)CC4)co3)cccc2c1 72184078 PSLMIMOSKSYDPR-UHFFFAOYSA-N 427.504 4.541 0 1 IJAF Cc1c(CO)cccc1NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1 95583276 GRXSAJHUYACZFJ-UHFFFAOYSA-N 432.339 4.718 0 1 IJAF CCOc1ccc2c(c1OCC)CCN(c1ccc(C(=O)Nc3cccc(OC)c3)cn1)C2 95586373 OTMUOMXIXBRWJM-UHFFFAOYSA-N 447.535 4.703 0 1 IJAF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H]5CCCC[C@@]54C(C)=O)[C@@H]3CC(=O)[C@@]2(O)C1 95598923 DMAXEADUOQCSHM-WZHAGKRUSA-N 444.612 4.630 0 1 IJAF COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccccc2F)[C@H](CO)N3C)c1 95877329 JNKMJXQXOOFEEC-MZBJOSPHSA-N 446.522 4.515 0 1 IJAF O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3C[C@@H]4C[C@@H]3CO4)ccc2c1 101096958 DCTXDZRQZOKNLS-UXHICEINSA-N 441.453 4.802 0 1 IJAF CCN(CC)c1cc2[nH]c(C3CCCCC3)nc2cc1NC(=O)OCCOCCOC 103239811 BWXZYJLQADZYFP-UHFFFAOYSA-N 432.565 4.668 0 1 IJAF CCCNC(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 114984923 YOSPPQVUAPCHCV-HSZRJFAPSA-N 442.003 4.737 0 1 IJAF O=C(O)Cc1cccc(-c2ccc(F)c3c2CN(C(=O)OCc2ccccc2)CC3)c1F 144114070 XYWVPPLJIHLFAL-UHFFFAOYSA-N 437.442 4.954 0 1 IJAF CN1CCC[C@H]1CCNCC1CCN(c2ncc3c(-c4ccccc4)csc3n2)CC1 146595941 YJVLWPNEJRMSNN-NRFANRHFSA-N 435.641 4.649 0 1 IJAF CCC(=O)c1sc(-c2ccc(N(C)C)cc2)c(C)c1-c1ccc(S(N)(=O)=O)cc1 148810837 LHUMKVYEYNPGDU-UHFFFAOYSA-N 428.579 4.697 0 1 IJAF O=C(c1ccccc1-c1cccs1)N1C[C@@H]2[C@@H](C1)CN2c1nccc(-c2ccccc2)n1 150185776 JPUWQDQOTJPGPA-WMZHIEFXSA-N 438.556 4.833 0 1 IJAF COC(=O)[C@@H]1[C@@H](O[C@@H](c2ccccc2)c2ccc(Br)cc2)C[C@@H]2CC[C@@H]1N2C 169372572 SPMFHRZZZBQTCP-YFNVTMOMSA-N 444.369 4.579 0 1 IJAF CC1(C)OCC(N)=N[C@](C)(c2cc(Nc3cncc(C(F)(F)F)c3)ccc2F)C1(F)F 169702904 GDPOMHIELXXKQZ-GOSISDBHSA-N 446.395 5.000 0 1 IJAF O=C(COC(=O)c1ccc(-n2c(O)c3c(c2O)CC=CC3)cc1)c1ccc2ccccc2c1 169718855 XHZOTXOZLCKNEB-UHFFFAOYSA-N 439.467 4.736 0 1 IJAF O=C(O)c1ccnc(-c2cn(CCN(Cc3ccc(Cl)c(Cl)c3)C3CC3)cn2)c1 225935310 BBESHVKYJDBNOB-UHFFFAOYSA-N 431.323 4.615 0 1 IJAF Clc1cccc(N2CCN(CC[C@H]3CC[C@H](Nc4ncccn4)CC3)CC2)c1Cl 253681834 FOQMHNUCQRZHMO-IYARVYRRSA-N 434.415 4.966 0 1 IJAF CC[C@H](C)[C@H]1CN(CCCC[C@H]2CNC(=N)N2CC2CCCCC2)C(=N)N1C[C@H](C)CC 299858349 GKRQMEUTNPSXML-AWAHEQQVSA-N 446.728 4.959 0 1 IJAF Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[S@@](=O)c3c(C)cccc32)cc1 299860950 KAZAJXSKIRKCBV-WJOKGBTCSA-N 432.545 4.714 0 1 IJAF O=C(NCc1ccccc1)c1c(-c2ccccc2)n(O)c2cc(Cl)c(Cl)cc2[n+]1=O 377817250 ADBZUUFTZBJSLU-UHFFFAOYSA-O 441.294 4.697 0 1 IJAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(C)c(Cl)cc2[nH]1 586935923 KEHNMXZEINWYKN-MRXNPFEDSA-N 438.018 4.914 0 1 IJAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(Br)c2[nH]1 586939815 XIMAKPIPPQPNLV-OAHLLOKOSA-N 442.766 4.654 0 1 IJAF CCOC(=O)c1cc(Br)c2[nH]c(-c3c[nH]cc3-c3csc(C)n3)nc2c1 587022256 VXPUIOMQUURREG-UHFFFAOYSA-N 431.315 4.929 0 1 IJAF Nc1ccc(-c2ccc3nc(Cn4nc(C(F)(F)F)c5c4CCCC5)[nH]c3c2)cc1N 587120278 VQOJCCIQJHEBLO-UHFFFAOYSA-N 426.446 4.537 0 1 IJAF C[C@H](c1nc2ccc(CN3CCOCC3)cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587128496 NBAZVXOTDNDTRG-SNVBAGLBSA-N 445.848 4.730 0 1 IJAF Cc1cc(Br)cc2nc(C[C@H](N)c3ccc(Br)cc3F)[nH]c12 587142666 KACYPDWUYNBFOO-ZDUSSCGKSA-N 427.115 4.778 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3ccc4ccccc4c32)[C@@H]1c1ccc(F)cc1 587347620 LUBVTANXAZMMLD-GJZUVCINSA-N 425.415 4.891 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](c1ccc(C)cc1)(c1ccc(CC(=O)O)n1C)CC2=O 587470796 LZBJUWCMTVHDRX-SANMLTNESA-N 433.504 4.528 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(-c3noc(CN4CCCC4)n3)cc1)CC2=O 587473760 CBXYZJLGYFYGBM-JOCHJYFZSA-N 433.508 4.697 0 1 IJAF O=C1C[C@]2(C=C(CO)OC=C2OCc2ccccc2Cl)Oc2c1ccc1c2CCCC1 587508805 TXEVZTIKLULIAC-VWLOTQADSA-N 438.907 4.887 0 1 IJAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@]4(C)[C@@H]3CC[C@@]12C 587561834 MINCENHFSPKZAN-WDVHLMSNSA-N 433.552 4.823 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C2(CC2)C1 587598174 WTRSEPOUFYLXOT-UQBPGWFLSA-N 437.492 4.514 0 1 IJAF O=C(Oc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1)c1ccco1 587617409 PJYUDCHZRCWZIO-QPPBQGQZSA-N 428.396 4.907 0 1 IJAF O=C(c1cc(F)c(F)cc1Cl)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655470 IQMILSSKCVEZMO-UHFFFAOYSA-N 432.760 4.962 0 1 IJAF COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1Br 587677691 LIMIQEKFLVCVGU-VVVCHXIZSA-N 429.127 4.983 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc3c(c2)CCO3)(C(F)(F)F)N1 587709360 LLKQIJMYSXZBFM-MGNBDDOMSA-N 430.239 4.863 0 1 IJAF CCn1cc(-c2cc(C(F)(F)F)nc(-n3nc4cc3Oc3ccc(F)cc3-4)n2)c(C)n1 587873644 FXSUGHRYXKGRAU-UHFFFAOYSA-N 430.365 4.785 0 1 IJAF N[C@@H](CCOc1ccc(O)n1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)C(=O)O 587940484 JQHQJQRCPVCAHV-YFKPBYRVSA-N 448.517 4.631 0 1 IJAF CCOc1cc(C(C)=O)c(OCC)n1-c1nc(-c2ccc(F)cc2NC(C)=O)cs1 587944274 DHGABENHZNRFRD-UHFFFAOYSA-N 431.489 4.698 0 1 IJAF O=C(CCc1ccccc1)c1nc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2[nH]1 587954427 ULHSWGUHTLEXET-UHFFFAOYSA-N 439.924 4.833 0 1 IJAF COc1cc(OC)c([C@@]2(C)c3cccc(F)c3CCN2[C@H]2CCSC2)cc1C(C)=O 962716836 WPISOPKESSWNPY-UPCLLVRISA-N 429.557 4.673 0 1 IJAF COc1cc2c(cc1OC)[C@@H](CCc1ccccc1F)N(C(=O)c1ccccc1N)CC2 963143702 SEXHXEBMXMLCMR-HSZRJFAPSA-N 434.511 4.798 0 1 IJAF CC1=C[C@@H]2Cc3[nH]c4cc(Cl)ccc4c(=NCCCCCCNC(=N)N)c3[C@H](C1)C2 1772619403 IAZSQKSRZRNGSU-DLBZAZTESA-N 426.008 4.761 0 1 IJAF COc1ccc(N(Cc2ccc(Cl)cc2)C(=O)NCCCn2cncc2C)cc1OC 1857580508 STPDNCBNMOVKIS-UHFFFAOYSA-N 442.947 4.669 0 1 IJAF O=S(=O)(NCCc1cccc(F)c1)c1cc(-c2ccc(F)nc2)cc(C(F)(F)F)c1 1857630841 LKGOPWFILWMPLS-UHFFFAOYSA-N 442.409 4.567 0 1 IJAF Cc1onc(-c2ccccc2)c1-c1ccnc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)n1 1857764022 FYPINEILBSEWMG-GOSISDBHSA-N 435.528 4.918 0 1 IJAF CC1=C[C@H](CNCc2ccc(F)cc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 2356300217 BXLLUIQDKWAETM-VWPQPMDRSA-N 437.563 4.796 0 1 IJAF COCCN(C[C@H]1CCCN2CCCC[C@H]12)C(=O)c1ccc2[nH]c3c(c2c1)CCCCC3 2356764451 IFKGOYRJJCQSON-QFQXNSOFSA-N 437.628 4.790 0 1 IJAF COc1cc([C@@H]2Oc3cc(O)cc4c3C(=C2O)C=C(c2ccc(O)cc2)O4)cc(OC)c1O 2356813115 CDPACCAJVCQMLE-VWLOTQADSA-N 448.427 4.657 0 1 IJAF CCc1nc2c(OCc3cccc(OC)c3)cccn2c1N(C)C(=O)c1ccccc1F 61928871 PRXJRSNCKLXSCB-UHFFFAOYSA-N 433.483 4.900 0 3 IJAF CCNC1=N[C@H](c2ccc(F)cc2)C(C(=O)OC)=C(C)N1Cc1cccc(C(F)(F)F)c1 199434381 NQKOBTFRRMZCDO-HXUWFJFHSA-N 449.448 4.814 0 3 IJAF O=C(Cc1ccncc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(O)cnc32)CC1 11524366 JXWBBAHAFGINSK-UHFFFAOYSA-N 445.950 4.601 0 1 IJAF CN1CCc2ccc(NS(=O)(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1 28704205 FLVVAVLMHCUYGY-UHFFFAOYSA-N 426.969 4.838 0 1 IJAF COc1cc2c(cc1OC)CN(CCC[C@H]1CCCc3cc(OC)c(OC)cc31)CC2 29059701 ILEQWDOJJVJXBN-GOSISDBHSA-N 425.569 4.979 0 1 IJAF Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCC(CO)CO 35970998 FMQLRTFZDROBJI-NFBKMPQASA-N 442.621 4.764 0 1 IJAF Cc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)Cc4ccccc4)cc3)n2)n1C(C)C 40393237 RAUORSGJEKKDRM-UHFFFAOYSA-N 447.564 4.947 0 1 IJAF Cn1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)cn1 45385722 NJCZQFVSPLNRQV-UHFFFAOYSA-N 425.460 4.629 0 1 IJAF O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)C[C@@H](O)c1cccc(F)c1O2 68246542 BXXQDSBIEKSNGM-QGZVFWFLSA-N 440.393 4.607 0 1 IJAF CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(OC)cc3)n[nH]c2C)cc1 72173302 ASWWVLXHCVZUCZ-UHFFFAOYSA-N 441.597 4.647 0 1 IJAF CC(=O)O[C@H](CCc1ccc(O)c(OC2CCCC2)c1)C[C@@H](O)CCCCCCCO 85627697 DHHOVEIWNDOJMK-JTHBVZDNSA-N 436.589 4.662 0 1 IJAF biogenic,in-vitro C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](O)(c3ccccc3)CC2)cc1)C(F)(F)F 101176224 BZCSWBLULJWALH-OEMFJLHTSA-N 447.497 4.891 0 1 IJAF Cc1cnc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)[C@H]3C)c(C)c1 225990845 ZOSXSYDYGMHIBR-ZDUSSCGKSA-N 449.864 4.711 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@](C)(CO)O2 255286944 ZGCUVLQIWKGWDQ-AGAHWQNYSA-N 432.645 4.909 0 1 IJAF C[C@H](CO)CCC(=O)[C@@H](C)[C@@H]1C(=O)C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 256416893 GDKGOXUWEBGZBY-ZIHJTBKKSA-N 430.629 4.719 0 1 IJAF endogenous,in-man C=Cc1cccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3ccc(F)c(C)n3)[nH]2)c1 473155320 RQENBOYWBCAECL-UHFFFAOYSA-N 425.471 4.884 0 1 IJAF CCc1ccc2nc(C3(OCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1 587092614 VVDMICDAYQWBHW-UHFFFAOYSA-N 427.467 4.930 0 1 IJAF Cc1nc2cccc3c2c(c1CCCN1C(=O)c2ccccc2C1=O)-c1ccccc1C3=O 587105123 PEKKNCBDIBYUJV-UHFFFAOYSA-N 432.479 4.983 0 1 IJAF Cc1cc(Br)c2[nH]c(C[C@H](N)c3ccc(Br)cc3F)nc2c1 587143136 XPBIYCSMIJXYEH-ZDUSSCGKSA-N 427.115 4.778 0 1 IJAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2cc(Cl)cc(F)c2[nH]1)c1ccc(F)cc1 587171432 ZYJPHIAQLPSTHA-SFHVURJKSA-N 433.867 4.562 0 1 IJAF CC(C)(C)OC(=O)N1C[C@@H]2C[C@]3(Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)[C@H]2C1 587341341 WDNLCRLVUBFCFE-WMWXZPQTSA-N 439.483 4.516 0 1 IJAF Cc1c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)nnn1-c1ccccc1 587343866 VTTDUHPYVXNSMV-WIOPSUGQSA-N 429.451 4.695 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc(Br)cc(Br)c1)O2 587378570 VSMCKSKJSAOAQG-KRWDZBQOSA-N 425.120 4.983 0 1 IJAF COC(=O)c1cccc(OCCOc2cccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)c2)c1 587400088 NCACHOUZOZQXMA-DEOSSOPVSA-N 447.487 4.528 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1cc(C)n(-c4ccccc4C(=O)OC(C)(C)C)n1)[C@@H](C2)C3=O 587429858 BIZORRWDDYNYFG-MHECFPHRSA-N 446.503 4.633 0 1 IJAF COc1cc2c3c(c1)O[C@]1(C[C@@H]4[C@H](CC[C@]5(C)[C@@H](O)CC[C@@H]45)c4ccc(O)cc41)[C@@H](C2)C3=O 587453063 XBPHBEMSXJEYLV-VTUWKPSRSA-N 446.543 4.718 0 1 IJAF CCOc1ccc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2CC(=O)O)cc1F 587622372 LYBYSHCALHMJRI-UHFFFAOYSA-N 432.249 4.639 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/N(C)C)(c2cc(F)cc(F)c2)N1 587733656 ROMBTAPJJICHMG-URSKGNISSA-N 425.292 4.720 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](Cc2ccccc2)(c2c[nH]c(C(=O)O)c2)N1 587790635 IYQQIQPMKAQISC-DMZKTXOQSA-N 443.316 4.635 0 1 IJAF Cc1ccc(CN(C(=O)c2cc(Cl)c(O)cc2O)c2ccc(C(=O)N(C)C)cc2)cc1 653664351 DWHPLMPBMSBBNA-UHFFFAOYSA-N 438.911 4.608 0 1 IJAF CNc1nnc(-c2ccc3c(c2)CC[C@H](C)N3C(=O)c2ccc(O)cc2O)c2ccccc12 653669349 FLMXFYUZYPWMHO-HNNXBMFYSA-N 440.503 4.731 0 1 IJAF COc1cc(OC)cc(-c2nc(C)c(COc3ccc4c(c3)OC[C@H]4CC(=O)O)s2)c1 653717565 UVHGGXXPKFGTRS-OAHLLOKOSA-N 441.505 4.665 0 1 IJAF Cc1cc(C(=O)O)cc(C)c1NC(=O)c1cc(-c2cccc(CO)c2)nc2ccccc12 653782562 GFSONAFGIYEFON-UHFFFAOYSA-N 426.472 4.961 0 1 IJAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2cc(-c3ccc(F)nc3)ccc2F)N1 962957381 BQPTYUGVZAEKME-JXFKEZNVSA-N 436.792 4.647 0 1 IJAF Cn1cc(C(=O)c2ccc(F)cc2)cc1[C@@H]1c2ccsc2CCN1Cc1cccnc1 962998785 VWOKWOAMIXNSAL-DEOSSOPVSA-N 431.536 4.999 0 1 IJAF Cc1ccc([C@]2(C(F)(F)F)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963153607 WPJMEEBMGRVJPJ-IFXJQAMLSA-N 442.459 4.504 0 1 IJAF CC[C@@H]1Nc2ccccc2NC2=C1[C@@]1(CC(C)(C)C2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963521305 AZFLLKKMWCGKDO-DHGLHQTCSA-N 447.579 4.885 0 1 IJAF C[C@@H](NC(=O)c1cc2cc(Cl)cc(OC(F)(F)F)c2n1C)c1ccc(C(=O)O)cc1 1857580652 VSLCFWLTLPPLSP-SNVBAGLBSA-N 440.805 4.920 0 1 IJAF CCN(CC)CCN=c1[nH]c(-c2[nH]c3ccccc3c2Br)nc2ccccc12 1857634278 IXPZAUGVIMDUPL-UHFFFAOYSA-N 438.373 4.716 0 1 IJAF CCc1ccccc1OC[C@@H](O)CNCCc1ccc(NC(=S)Nc2ccccc2)cc1 1857651297 SZNVFIFLGXGBJM-DEOSSOPVSA-N 449.620 4.630 0 1 IJAF CCn1cc(CN2C[C@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCC(=O)OC)c2ccccc21 1857746272 JSBVTLBLHCYSQZ-BQGNDZODSA-N 437.628 4.679 0 1 IJAF CC1=C[C@H](CNC(=O)CCCC(=O)O)[C@@H](C(C)C)C[C@@H]1Cc1nc2ccc(Cl)cc2[nH]1 2356287327 GXAUNCFGWQNDMR-ZHALLVOQSA-N 445.991 4.985 0 1 IJAF CC=C(C)C(=O)O[C@@H]1C=C(C(=O)O)[C@H](CCC2=CCOC2=O)[C@]2(C)CCCC(C)(C)[C@H]12 2356570639 QCMHMJHNLYAUIH-ZDQHKECQSA-N 430.541 4.601 0 1 IJAF CSCC[C@@H](C(=O)Nc1c(C)cccc1C)N1CCN(C/C=C/c2ccccc2)CC1 72139774 HQDWUXLVQHLQTG-IEKAHNGHSA-N 437.653 4.695 0 3 IJAF CC[C@@H](C(=O)Nc1ccc(C(C)=O)cc1)n1c(C)c2cnn(-c3ccccc3)c(=O)c2c1C 8611435 XILSVLNWBWNSCY-QHCPKHFHSA-N 442.519 4.596 0 1 IJAF O=C(O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)NCC12CC3CC(CC(C3)C1)C2 13755777 LJICKOHUCGTRKC-JRBXMVNFSA-N 441.571 4.927 0 1 IJAF Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCCCn3ccnc3)cc21 21289538 BSMKGOSXJLCJOB-UHFFFAOYSA-N 428.323 4.606 0 1 IJAF COc1cc(-c2csc3c(N)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C 28822570 NXOHQIMOLIIQMG-UHFFFAOYSA-N 443.532 4.880 0 1 IJAF O=C1COc2ccc(/C=C3\SC(=S)N=C3O)cc2N1CCc1ccc(Cl)cc1 28883336 KIJKAPANAPPVBR-YVLHZVERSA-N 430.938 4.637 0 1 IJAF COc1ccc(CN2C[C@H]3[C@@H](c4ccccc4)CC(=O)[C@@H]2CN3Cc2ccccc2)cc1 40428890 SOHVHJMUWSXPCJ-PVHODMMVSA-N 426.560 4.507 0 1 IJAF CCCN(CCCNC(=S)Nc1cc(OC)c(Cl)cc1OC)C(=O)OC(C)(C)C 66066233 GRXMRBIPXUBKAG-UHFFFAOYSA-N 446.013 4.681 0 1 IJAF COc1ccc(-c2ccc(NC(=O)c3ccc4cc(C(N)=O)ccc4c3)cc2OC)cc1 73197372 GBMAFDMSIYDQQE-UHFFFAOYSA-N 426.472 4.875 0 1 IJAF CCOc1ccccc1-c1nc(C(=O)N[C@H](C(=O)NCC2CCCCC2)C(C)C)cs1 82070072 CQLZDILXPBQIHL-NRFANRHFSA-N 443.613 4.660 0 1 IJAF C[C@@H]1CCCC[C@H]1NC(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccccc1 82132519 XUZKCLLZAJEAIH-DYESRHJHSA-N 444.535 4.793 0 1 IJAF CN(C(=O)Cn1c(=O)oc2ccc(-c3ccc(C(F)(F)F)cc3)cc21)c1ccccc1 84672275 HAUDWGCPWRPKLP-UHFFFAOYSA-N 426.394 4.943 0 1 IJAF Cc1cc(C)n(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3F)cc2)n1 95584734 DGSMRTLODGMPOA-UHFFFAOYSA-N 444.513 4.678 0 1 IJAF CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2cscc2Br)C(=O)O)=N1 95921046 LZMNPXMCRBRYAN-HNNXBMFYSA-N 441.778 4.531 0 1 IJAF in-vitro O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1ccccc1Cn1ccc2ncnc-2c1 100062234 VPNCDWTXGGEJJI-UHFFFAOYSA-N 428.826 4.851 0 1 IJAF NC(=O)Nc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1 116368774 USSODORNBVBVFT-UHFFFAOYSA-N 447.502 4.857 0 1 IJAF C[S@@](=O)c1ccc(-c2nc(C3CCOCC3)oc2Sc2ccc(Cl)cn2)cn1 147443964 DCAPZRXRGZGFSV-NDEPHWFRSA-N 435.958 4.568 0 1 IJAF COc1cccc(OC)c1[C@H]1CCCCC(=O)N1Cc1cnc(OC(F)F)c(Cl)c1 167022778 OWJWDXDGABGHJK-OAHLLOKOSA-N 440.874 4.998 0 1 IJAF CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(Cl)nc3ccccc23)CC1 253810783 XISDCSOLCBODPO-WKILWMFISA-N 431.964 4.949 0 1 IJAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 299877166 GUQJHEGHAHSETN-QEHFTRCTSA-N 442.559 4.969 0 1 IJAF Cc1cc(C(=O)N2CC[C@@]3(C[C@H](C)N(C(=O)OCC(C)(C)C)C3)C[C@@H]2C)cc2c[nH]nc12 473147572 FSHHIYCYKBYPLX-RPPIVITFSA-N 440.588 4.759 0 1 IJAF COc1ccc2c(C)c(CCc3nc4ccc(Br)c(F)c4[nH]3)c(=O)oc2c1C 586919286 ZCEWDDWSNCQCMZ-UHFFFAOYSA-N 445.288 4.982 0 1 IJAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3ccc(Cl)cc3[nH]2)CC1 586954823 PMEZZZCLLBDPKO-UHFFFAOYSA-N 425.941 4.938 0 1 IJAF CCOC(=O)COc1cccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1 586989623 MMXZVHGEDHXHDK-UHFFFAOYSA-N 425.440 4.761 0 1 IJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3cc(OC)c(OC)cc3[nH]2)c1 587048697 LVQLTTHZPRTXGX-CMDGGOBGSA-N 442.903 4.624 0 1 IJAF CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4c(S)nc(S)nc4[nH]3)c(Cl)cc12 587078206 KRTKXTKUBIFZIH-MRVPVSSYSA-N 448.957 4.783 0 1 IJAF 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CS(=O)(=O)N1CCC(/C=C/c2nc3ccc(-c4ccccc4C(F)(F)F)cc3[nH]2)CC1 73334894 OLZUSWSTDFPISW-RMKNXTFCSA-N 449.498 4.934 0 1 IJAF CN1c2ccc(-c3ccccc3F)cc2[C@H]2[C@H](CCN2C(=O)NC2CCCCC2)[C@H]1CO 95797376 YYKNVBQENZGUPF-NIJXNBFTSA-N 437.559 4.709 0 1 IJAF CCC[C@H](Oc1ccc(-n2cc(Cl)cn2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1 96269703 LLEFRKRVFNBTLZ-NRFANRHFSA-N 441.915 4.650 0 1 IJAF CCC[C@H](C)COc1ccc([C@H](CN2CCOCC2)NC(=O)[C@@H](C)c2ccccc2)cc1 116592695 GCJRVVAIMHFOAR-MCEYFSPLSA-N 438.612 4.795 0 1 IJAF COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC)[C@H](C)[C@H](C)C2 138721892 DMSHFFHLWVNSCH-VFGMZZLHSA-N 430.497 4.633 0 1 IJAF CCCCOc1ccc2[nH]c(C(=O)c3cnn(-c4ccc5[nH]c(C)nc5c4)c3N)cc2c1 146559302 XIGWDTLDLMHFCU-UHFFFAOYSA-N 428.496 4.530 0 1 IJAF COc1cccc(OC)c1[C@@H]1CCCC(=O)N1Cc1cnc(OC(F)F)c(Cl)c1 166904496 CKHQMMOXQOHIAU-AWEZNQCLSA-N 426.847 4.607 0 1 IJAF C[C@H](c1ccccc1)N1CCC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)C1 205031003 VHXZZVVEYNDDCT-XMSQKQJNSA-N 425.536 4.580 0 1 IJAF Cc1ccc(NC(=O)Nc2cnn(-c3cccc(C(=O)Nc4ccnc(C)c4)c3)c2)cc1 215992568 BMQOTQLVHNKQRK-UHFFFAOYSA-N 426.480 4.780 0 1 IJAF in-vitro FC(F)(F)c1nc(Cl)[nH]c2nc(-c3csc(Nc4cccc5ncccc45)n3)nc1-2 587018367 WXQMGVJIIHYEDM-UHFFFAOYSA-N 447.833 5.392 0 1 IJAF FC(F)(F)c1nc2ccc(-c3nc4cccc(I)c4[nH]3)cc2[nH]1 587120869 YADMDQIQHDXJAS-UHFFFAOYSA-N 428.155 4.730 0 1 IJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2[nH]c(-c3n[nH]c4c(F)cccc34)nc2c1 587177568 NMCVGUJMOZEXRV-UHFFFAOYSA-N 441.875 4.700 0 1 IJAF COC(=O)c1cc(Cl)c2[nH]c(-c3cc(I)ccc3Cl)nc2c1 587183485 VOHCIWXZWCXTMA-UHFFFAOYSA-N 447.059 4.928 0 1 IJAF C[C@]1(c2ccc(Br)cn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587320483 ALIWHAWOZAEQFI-PZJWPPBQSA-N 428.257 4.963 0 1 IJAF C[C@@]1(Cn2cc(C(F)(F)F)ccc2=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587328696 KAQAOEIYAGXEAE-IRLDBZIGSA-N 447.384 4.530 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)c3ccc(O)cc31)O2 587403074 DWMPAVNSYSALAL-XNBJQWTMSA-N 433.548 4.818 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(NC(=O)C(F)(F)F)c2)N1 587709385 MAVLZMGIMBECQF-FVMDXXJSSA-N 431.227 4.713 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(F)c(O)c(Br)c2)N1 587720551 NOBLMUPXMAMDQH-NZFNHWASSA-N 433.090 4.819 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2cc(C=O)n(C)c2)N1 587759213 ZPUJMHKYRPOZKE-FPTDNZKUSA-N 427.317 4.565 0 1 IJAF CCCCNc1nc(C)c([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)s1 587853363 QGTQXULTUBRBKY-NSPYISDASA-N 426.399 5.363 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)COc1ccc(C(F)(F)F)cc1 587867612 AUHNALPZDYEQLH-UHFFFAOYSA-N 445.319 4.711 0 1 IJAF CCOc1cc([C@H]2NCCc3ccc(C(=O)N(C)C)cc32)ccc1OCc1cccs1 962931512 NUQLKCYPLHYHRW-XMMPIXPASA-N 436.577 4.663 0 1 IJAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2sccc2Br)N1 963194934 RYRLXLXFCRIERH-BXKDBHETSA-N 440.668 4.871 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@H]2CC[C@@H](C)N(C)C(=O)OCC[Si](C)(C)C 963612562 SHQQSKGIPCOVIW-SCTDSRPQSA-N 436.669 4.854 0 1 IJAF COC[C@H]1CN(c2cc(Nc3nccc(C(F)(F)F)n3)cc(-c3ccccc3)c2)CCO1 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438.368 4.875 0 1 IJAF CCc1nc2ccccc2c(=O)n1NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 32037681 YFJINCTYYDQOHS-UHFFFAOYSA-N 444.335 4.772 0 1 IJAF COc1ccc([C@H]2/C=C/CN(Cc3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1 34961606 XNPGXORRLFJLCC-OZJHFHSKSA-N 430.523 4.976 0 1 IJAF O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cc(OC(F)(F)F)ccc1F 45355118 WBWDIPZRNFZMQM-UHFFFAOYSA-N 447.344 4.939 0 1 IJAF O=C1CC(c2ccncc2)=NN1[C@@H]1C[C@H](C(F)(F)F)Nc2c1cccc2C(F)(F)F 64277733 BUFFIBMYZIZXSJ-HUUCEWRRSA-N 428.336 4.525 0 1 IJAF Cc1nnsc1C1=NN=C(O)/C1=C\c1cn(C)c2cccc(OCc3cccc(F)c3)c12 73169947 SMRQVKGLGMQYJP-YVLHZVERSA-N 447.495 4.814 0 1 IJAF O[C@H]1CC[C@H](Nc2nc(Cc3ccccc3)cc(Nc3nc4cccnc4s3)n2)CC1 101704476 VHWZYWCQBINXOX-MAEOIBBWSA-N 432.553 4.531 0 1 IJAF N[C@H](COc1cncc(-c2ccc3c(c2)/C(=C\c2ccc[nH]2)C(=O)N3)c1)Cc1ccccc1 102922381 NWMPVMMGSHXANZ-NFCNUSAFSA-N 436.515 4.518 0 1 IJAF O=C(O)CN1C(=O)[C@H](n2nc(-c3ccccc3)cc2-c2ccc(Cl)cc2)c2ccccc21 103021608 XHIMUKTVQOFRDQ-XMMPIXPASA-N 443.890 4.891 0 1 IJAF COc1ncccc1[C@@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695078 XYQUSFSJSKTUIS-VQTJNVASSA-N 448.544 4.707 0 1 IJAF COc1ccccc1[C@H]1[C@H](C(=O)C2CC2)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695426 FZKBOBXQDJXVGR-YADHBBJMSA-N 431.513 4.676 0 1 IJAF Cc1nc(N[C@@H](C)c2cccc(OC[C@@H](O)CF)c2)cc(-c2ccc3ncsc3c2)n1 205846298 FDEVRSQKZTWWHG-KSSFIOAISA-N 438.528 4.944 0 1 IJAF CCOC(=O)[C@@H](C)N(Cc1ccc(-c2c(C)noc2C)cc1)C(=O)c1ccc(OC)cc1 299820669 IDWWGGWRYPCPJG-QGZVFWFLSA-N 436.508 4.561 0 1 IJAF COC(=O)c1cc2nc(C[C@H]3CCc4occc4C3=O)[nH]c2c(F)c1Nc1ccccc1 586906659 DXDIOZKJXKZQLQ-CYBMUJFWSA-N 433.439 4.813 0 1 IJAF COc1cc(Br)c([C@@H](N)c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)cc1OC 586974746 GUIOEUPEFZJCNU-CQSZACIVSA-N 448.214 4.549 0 1 IJAF CC(C)(C)C(=O)N1CSC[C@H]1c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 587043647 SFWSXNKRUQDEFY-NSHDSACASA-N 436.297 4.964 0 1 IJAF COC(=O)c1cc(Br)c2[nH]c(-c3cc(F)c(C)cc3Br)nc2c1 587138106 WJPSRWPLJXVBFB-UHFFFAOYSA-N 442.082 4.989 0 1 IJAF Cc1nc2[nH]c(-c3cn(C4CC4)c4cc(F)c(F)cc4c3=O)nc2cc1Br 587170916 GNTWCCWOPNAULS-UHFFFAOYSA-N 431.240 4.624 0 1 IJAF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2ccccc2[nH]1)OCc1ccccc1 587202376 DHTNHPITBORYEZ-QFIPXVFZSA-N 429.476 4.664 0 1 IJAF O=C(O)CC[C@@]1(c2ccc(F)cc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587329177 CYVSDCWNSXCCFE-UPVQGACJSA-N 442.389 4.929 0 1 IJAF COc1cccc(NC(=O)C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587333672 HWNHYLRYHCOFCX-ILBGXUMGSA-N 435.451 4.686 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1ccc(N4CCN(Cc5ccccc5)CC4)cc1)[C@@H](C2)C3=O 587440488 AIHWYAYZUSSTGJ-RBJSKKJNSA-N 440.543 4.506 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1cnc3[nH]cc(I)c3c1)CC2=O 587466569 ABYAXDHWFBAPPL-KRWDZBQOSA-N 448.260 4.532 0 1 IJAF CN(CC(=O)O)c1ccc(C(F)(F)F)cc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587504900 GXTHWRICJARNOB-HXUWFJFHSA-N 433.426 4.812 0 1 IJAF COc1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1OCC(F)F 587558969 YNSMPRYBJNBXND-XXBNENTESA-N 428.387 4.748 0 1 IJAF CC(C)(C)OC(=O)Nc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1 587575118 ASZVTAIRYBZRIQ-UGKGYDQZSA-N 434.448 4.837 0 1 IJAF CCOc1ccc(-c2n[nH]cc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587592447 HDOLNZHYJAQMPV-PXDATVDWSA-N 428.444 4.884 0 1 IJAF CCOC(=O)C[C@@]1(Cc2cc(C)cc(C)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587596829 PKGOIEHDSLOYCC-RPLLCQBOSA-N 446.499 4.905 0 1 IJAF C[C@]1(CCc2ccc(OC[C@H]3CO3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587619844 ZZLKLTVNSWWCDJ-FPDDQMOCSA-N 432.472 4.523 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2n[nH]c3cc(Br)ccc23)N1 587688476 XMWCNJVYQQGJSS-BCTVWOGZSA-N 439.126 4.851 0 1 IJAF COc1ccccc1-n1cc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1 587763658 KZDOQVDPHPIKEQ-YEJXKQKISA-N 430.321 4.580 0 1 IJAF O=C(Cc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1)OCc1ccccc1 587782169 QSCFPDMLEVHYPW-UHFFFAOYSA-N 429.192 4.510 0 1 IJAF COC(=O)C[C@H](C)Cc1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 587782977 BOKCNBZESXCDCN-LLVKDONJSA-N 437.393 4.715 0 1 IJAF Cc1ccc([C@@]2(c3c[nH]c(C(=O)O)c3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587788969 AVFGPQGPIKCLQE-XMHCIUCPSA-N 443.316 4.749 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(N3CCSCC3)s2)N1 587847285 KDWQBLAJPXURON-BBATYDOGSA-N 427.408 4.827 0 1 IJAF COc1ccc(-c2ccc(-c3nc4cncc(Br)c4[nH]3)c(O)c2)cc1OC 587928061 XVUXNXJHKODJSO-UHFFFAOYSA-N 426.270 4.777 0 1 IJAF C=CC(=O)Nc1ccc(OCc2nnc(S[C@H]3C=CCCC3)n2-c2cccnc2)cc1 621478579 ZYGBCONUMREJHX-FQEVSTJZSA-N 433.537 4.567 0 1 IJAF O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(COC4CCCC4)s3)cc2)CC1 653790183 MBHTVHKRJSAXBN-WKILWMFISA-N 443.569 4.998 0 1 IJAF C[C@]1(c2cc(I)ccc2N)NCCc2cccc(-c3ccccc3)c21 962671845 XGRGHPGLKXNQOD-JOCHJYFZSA-N 440.328 4.950 0 1 IJAF O=C([C@@H]1Cc2ccccc2[C@](c2ccccc2CN2CCCC2)(C2CC2)N1)C(F)(F)F 962717764 VQANPWYEMZFYJW-UPVQGACJSA-N 428.498 4.582 0 1 IJAF C[C@@]1(c2nc3ccc(Cl)cc3[nH]2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962921100 FYJOWOMDIQEWRF-XUZZJYLKSA-N 449.894 4.577 0 1 IJAF COc1ccc([C@@H]2c3cccc(Br)c3CCN2C)cc1Cn1nc(C)cc1C 963271270 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MRVLJERPXHBFIH-UHFFFAOYSA-N 438.575 4.774 0 1 IJAF COc1ccccc1-n1nc(C2CCN(S(C)(=O)=O)CC2)cc1C1CCC(C)(C)CC1 84670587 NNWIUJIDAZVAKH-UHFFFAOYSA-N 445.629 4.704 0 1 IJAF Cc1cc(C)nc(NC(=S)N2CCN(c3cc(Cl)cc(C(F)(F)F)c3)CC2)c1 95568898 JQQSPCDKEXKUSI-UHFFFAOYSA-N 428.911 4.890 0 1 IJAF OC[C@@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@H]2CN(CCC(F)(F)F)CCCCN12 95876983 UUQMKBIMCFDWCV-ZLNRFVROSA-N 436.493 4.670 0 1 IJAF CCCS(=O)(=O)Cc1cc(F)cc(-c2nc(C3CC3)[nH]c2-c2ccncn2)c1Cl 96174601 GUJWUJYTDORKGA-UHFFFAOYSA-N 434.924 4.528 0 1 IJAF O=C(O)CCN1CCC[C@]2(COc3cc(OCc4c(Cl)cccc4Cl)ccc32)C1 113580316 CGLQYKZDFSJSJB-JOCHJYFZSA-N 436.335 4.773 0 1 IJAF O=C(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-c1cccnc1 221461971 UIYYIDXXCWHXEC-UHFFFAOYSA-N 440.551 4.783 0 1 IJAF COc1ccc(N2C(=O)[C@@H]3c4[nH]c5ccccc5c4[C@@H]4c5ccccc5C[C@H]4[C@@H]3C2=O)cc1 254077792 NOUHXKFGLHBKDC-KAKDDGLXSA-N 434.495 4.768 0 1 IJAF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4c(F)c(F)c(F)c(F)c4[nH]3)c2)cc1 586931581 YXCVXSZRNURDQI-UHFFFAOYSA-N 449.429 4.920 0 1 IJAF N[C@H](Cc1nc2cc(Cl)cc(Br)c2[nH]1)c1ccc(Br)cc1 586996192 AXLLPPUUNNLCNR-GFCCVEGCSA-N 429.543 4.984 0 1 IJAF Clc1c(-c2nc3ccc(I)cc3[nH]2)ccnc1Br 587005389 GSSVUNCAFAFMQI-UHFFFAOYSA-N 434.462 4.645 0 1 IJAF COc1cnc(-c2nc3cc(S(=O)(=O)Nc4ccccc4Cl)ccc3[nH]2)cc1Cl 587065772 XJDIYYYOAAKPIB-UHFFFAOYSA-N 449.319 4.741 0 1 IJAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 587230790 MSZUZHLHMBWDHF-DLBZAZTESA-N 434.565 4.876 0 1 IJAF O=C(/C=C/c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1)Nc1ccccc1 587245297 VHUYVYYDJFUUEM-VOTSOKGWSA-N 426.192 4.876 0 1 IJAF COc1cccc(-c2cc(-c3ccc(-[n+]4cc(=O)o[nH]4)cc3)nc3c2oc2ccccc23)c1 587363182 QXPSJUILSYWOMM-UHFFFAOYSA-O 436.447 4.882 0 1 IJAF COC(=O)[C@H](Oc1ccc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1)c1ccccc1 587398943 GTGGJUXUYNIASP-ZEQKJWHPSA-N 431.488 4.751 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)CC1(CCN(C(=O)CSc3ccc4ccccc4c3)CC1)O2 587409061 KCFKXJIEMIKHBN-UHFFFAOYSA-N 446.572 4.849 0 1 IJAF CC(C)OC(=O)N1CCC(n2cc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cn2)CC1 587517160 ICXVFRIGLVTANE-HSZRJFAPSA-N 437.540 4.650 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1n[nH]c2ccc(Br)cc12 587547279 QCMZEEMSDSEARF-DYESRHJHSA-N 437.249 4.734 0 1 IJAF COC(=O)c1ccccc1-n1cccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587578378 QMRNOPHZESVJNG-RDGATRHJSA-N 441.439 4.672 0 1 IJAF Cc1nn(Cc2ccccc2)c(C)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582772 QXQSLDIJFONTSJ-BVAGGSTKSA-N 426.472 4.957 0 1 IJAF Cc1ccc(-c2noc(C[C@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)n2)cc1 587585891 IDKBMDDNSKPPNO-BWKNWUBXSA-N 428.444 4.714 0 1 IJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(COC/C=C\c3ccccc3)[nH]c2c1 587780871 KRVLQRUDKBRALE-YFHOEESVSA-N 449.532 4.602 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1NC(=O)c1ccccc12 587794978 PTFNIXYTBOGKFA-JCQPUDPBSA-N 437.312 4.980 0 1 IJAF CCOC(=O)[C@H](C)[C@]1(c2cccs2)N[C@H](C)Cc2cc(Br)c(F)cc21 587845406 FANLNESUDAUJSS-UFYHVXEKSA-N 426.351 4.627 0 1 IJAF CC(=O)c1ccc2c(c1)[C@@H](c1ccc(O)cc1Cl)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962634784 WYMXDZJODFXRJG-VQTJNVASSA-N 445.899 4.584 0 1 IJAF Cn1ccnc1SC[C@@]1(c2ccc(O)cc2)c2ccsc2CCN1Cc1ccco1 962699973 BLOSQYHKMRUWNG-HSZRJFAPSA-N 437.590 4.874 0 1 IJAF O=C(C[C@@]1(c2cccs2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21)C(F)F 962952467 HZABTBCCYZTLIL-FQEVSTJZSA-N 445.453 4.886 0 1 IJAF Cc1ccnc2c1CCN[C@@]2(C[C@H]1CCC[C@@H](C(=O)O)C1)c1cccc(Br)c1 963068398 KQLPFJUAGZWSJS-MFEFFIJZSA-N 443.385 4.823 0 1 IJAF Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1[C@H]1CC=C[C@@H](C(C)C)O1 1772629906 YURCDKJFCMWBJY-RBUKOAKNSA-N 442.560 4.591 0 1 IJAF COc1cc(N(Cc2c(Cl)cccc2Cl)CC2CC2)cnc1C(=O)[C@@H]1C[C@@H]1C(=O)O 1772653504 UPYBVJSYGGMNGS-CABCVRRESA-N 449.334 4.717 0 1 IJAF CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCC[C@H]4C)CC1 1857551648 LMTARUGZLODQIR-OAHLLOKOSA-N 429.948 4.632 0 1 IJAF CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)C[C@H](O)[C@]2(O)C[C@H](O)CC[C@@]12O 2356524914 GICGORUSJDCUAC-KGPIAPSNSA-N 436.677 4.669 0 1 IJAF CCNC1=N[C@@H](c2ccc(F)cc2)C(C(=O)OC)=C(C)N1Cc1ccc(C(F)(F)F)cc1 199434360 PMCPLWPZKMKWCM-FQEVSTJZSA-N 449.448 4.814 0 3 IJAF CCCCc1nc(Cl)c(C(=O)N(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1 13823713 WTRHWVHNOGUURI-UHFFFAOYSA-N 439.943 4.994 0 1 IJAF COc1ccc(/C=C/c2n[nH]c(/C=C/c3ccc(OC)c(OC)c3)c2/C=C/CO)cc1OC 40875360 PUSGBYSKLFHPHL-SZKUKKIJSA-N 448.519 4.790 0 1 IJAF CCOC(=O)c1cnn(C[C@H](O)c2ccccc2)c1NC(=O)Nc1cccc2ccccc12 40876945 UNRXGNOJIBIVKP-QFIPXVFZSA-N 444.491 4.591 0 1 IJAF COc1ccc(NC(=O)[C@H](CC(C)C)Nc2cc(C)nc(NCCc3ccccc3)n2)cc1 45191824 VLDCJLITQTUKAZ-QHCPKHFHSA-N 447.583 4.914 0 1 IJAF O=C1OC(c2ccccc2)(c2ccccc2)[C@@H]2CN(CCCc3ccc(F)cc3)CCN12 45495733 ZOLYQIZVRHDUTB-VWLOTQADSA-N 430.523 4.839 0 1 IJAF Cc1ccc(CNc2ncnc3c2nc(-c2ccsc2)n3CC[C@@H]2CCCN2C)cc1 82179227 MCIIRSUJKUOIID-FQEVSTJZSA-N 432.597 4.960 0 1 IJAF Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(CCC(F)(F)F)C[C@H]34)cc2)c1 95874599 MGHIWFJUGJUZFB-SMIHKQSGSA-N 432.530 4.839 0 1 IJAF CC(C)(CO)c1n[nH]c2c1[C@@H](c1ccccn1)N(c1ccc(-c3ccsc3)cc1)C2=O 96177241 AGUGIXYYNHCLBD-OAQYLSRUSA-N 430.533 4.553 0 1 IJAF CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1ccc(F)cc1 96272663 QWAKOUIKNVQHES-LJQANCHMSA-N 446.461 4.501 0 1 IJAF COc1ccc(-c2oc3c(CC(=O)O)c(OC)ccc3c(=O)c2-c2ccc(OC)cc2)cc1 103263486 RJLNGBJIJWOIKB-UHFFFAOYSA-N 446.455 4.780 0 1 IJAF CCN(CCO)C[C@H]1CC[C@H](CCN(C)C(=O)Oc2ccc(C(F)(F)F)cc2)CC1 254093102 MUXRZYNIEMIEAL-IYARVYRRSA-N 430.511 4.647 0 1 IJAF in-vitro COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3cc(F)c(F)c(F)c3[nH]1)C(=O)OC2 586915433 NBJGZZYIFGAFLP-WMZJFQQLSA-N 446.425 4.795 0 1 IJAF Cc1ccc(NC(=O)CSCCc2nc3c(Cl)c(Br)cnc3[nH]2)cc1 586970601 MTUDOPLZINOZOQ-UHFFFAOYSA-N 439.766 4.597 0 1 IJAF CC(C)(C)OC(=O)N1C[C@H]2Cc3nc4ccc(O)c5c4c(c3C[C@@H]2C1)-c1ccccc1C5=O 586987924 IBOICGJKEMFSQB-HUUCEWRRSA-N 442.515 4.734 0 1 IJAF N[C@H](N=O)c1ccc2nc(Cc3csc(-c4ccc(Br)s4)n3)[nH]c2c1 587017840 PNIZMZMNKRKLPU-OAHLLOKOSA-N 434.344 4.825 0 1 IJAF Fc1cccc([C@H]2C[C@H]2c2nc3c(I)cnc(Cl)c3[nH]2)c1F 587152815 RIVXBEHGNHIRCQ-HTQZYQBOSA-N 431.611 4.765 0 1 IJAF COc1ccccc1[C@]1(CNC(C)C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338287 PMMWWIVYDRBSQY-AHWVRZQESA-N 435.495 4.792 0 1 IJAF COc1cccc([C@]2([C@H](C)CN(C)C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587341889 ZLLKLABOQDYTAY-KPBNCHHWSA-N 449.522 4.992 0 1 IJAF CCc1cc2c(cc1O)OC=C(c1nc(C)cs1)[C@]21Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587450828 LCSDSTCMEYZBJK-NSYGIPOTSA-N 447.512 4.805 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](CCC(=O)OC)(c1ccc(Br)cc1)CC2=O 587456866 CAIDLWDFMJPNSD-JOCHJYFZSA-N 447.325 4.921 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1cccnc1)c1ccc(F)c(F)c1 587554820 FLZFSVKUZOANNS-RDGATRHJSA-N 431.394 4.971 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(Br)c(F)cc1O 587556875 KRPKEIUKCCSPPG-PXNSSMCTSA-N 431.213 4.702 0 1 IJAF Cc1ccc2c(c1N)C(=O)c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576557 HLBQBPYCQLHVOM-QDPGVEIFSA-N 449.462 4.733 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1cccnc1)c1ccc2c(c1)CCO2 587589936 YWNZTKUWEUQVFN-RPLLCQBOSA-N 437.451 4.628 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C(=O)O)cc2Br)N1 587675242 ABMCCKUHUYVVLJ-ZKANADHPSA-N 443.110 4.673 0 1 IJAF COC(=O)c1ccc2[nH]cc([C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)c2c1 587801018 CDBWMUCPNWTORV-WSVYEEACSA-N 431.305 4.654 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc(-n2nc(C)cc2C)nn1 587860620 ZNOQFCVLHBMZEF-UHFFFAOYSA-N 429.311 4.837 0 1 IJAF FC(F)(F)c1cccc2c1[C@H](c1ccc(N3CCCCC3)nc1)NCC21CCOCC1 962952514 IPVCZXVKMLKZMB-QFIPXVFZSA-N 431.502 4.832 0 1 IJAF O=C1/C(=C/c2cccc(OCCCOc3ccc(Cl)cc3)c2)N=C2SCCCN12 1857635984 VRNKURBMQYBXHO-HKWRFOASSA-N 428.941 4.864 0 1 IJAF CC(C)=CCc1c(O)cc(O)c2c(=O)c3c(oc12)-c1c(O)cc(O)c2c1[C@H](C3)C(C)(C)O2 1857745075 IWYQPRRUNKUOQX-ZDUSSCGKSA-N 436.460 4.602 0 1 IJAF CCN(CC)C(=O)c1cccc(-c2csc([C@@H](NC(C)=O)c3ccc(F)c(F)c3)n2)c1 61929740 IPXJZQORNUZJCQ-NRFANRHFSA-N 443.519 4.796 0 3 IJAF CC(=O)Nc1cc(C(=O)NCCN2CCCCCC2)ccc1Sc1ccc(F)cc1 3048868 AHXPQISDHYBMNR-UHFFFAOYSA-N 429.561 4.541 0 1 IJAF N[C@@H](CCN(Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1)C(=O)N1CCCCC1 13561246 RWWZKRMYWOFKHN-QFIPXVFZSA-N 434.411 4.726 0 1 IJAF Cc1ccc2c(c1)[C@H](SCCNS(=O)(=O)c1ccccc1)c1ccccc1CO2 27091464 DJWBDUUGCJUQLF-HSZRJFAPSA-N 425.575 4.689 0 1 IJAF Cc1ccccc1CC(=O)N1CCC(N2CCC(Cc3cc(F)cc(F)c3)CC2)CC1 28134947 LQDMIPOAVWGTKP-UHFFFAOYSA-N 426.551 4.761 0 1 IJAF O=C1N=C(NC2CCCCC2)C2(CCN(Cc3ccccc3)CC2)N1Cc1ccccc1 40954106 WYOZUUUAVPMXIT-UHFFFAOYSA-N 430.596 4.978 0 1 IJAF N[C@@H](CCNC1CCN(c2cccc(C(F)(F)F)c2)CC1)Cc1ccc(F)c(F)c1 45194797 PFFOUEBCRBNKLF-KRWDZBQOSA-N 427.461 4.502 0 1 IJAF C[C@@H](CNC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1)CNc1cc(=O)c2ccccc2[nH]1 45302285 JUBJEBMWLNHDEM-GFCCVEGCSA-N 443.334 4.794 0 1 IJAF CCOc1ccc(CCNc2ncc(C(=O)N(C)CC)c(-c3cccc(C)c3)n2)cc1OC 82147615 BORLIVPVMNPOSU-UHFFFAOYSA-N 448.567 4.606 0 1 IJAF Cc1cccc(N2CCN(CCCCOc3ccc4c5c(c(=O)oc4c3)CCC5)CC2)c1C 103268594 PKHOTCSAGOWXKQ-UHFFFAOYSA-N 446.591 4.880 0 1 IJAF CCN(C(=O)C(C)C)c1cc(C(=O)N[C@@H](C)c2cnccn2)cc(-c2ccc(C)cc2)c1 143409341 OQJNMDXVFKJFBT-IBGZPJMESA-N 430.552 4.952 0 1 IJAF CCOC(=O)C1=C(c2ccccc2)N=C(C)[C@H](C(=O)OCC)[C@@H]1/C=C/c1ccccc1OC 169715043 VLRKKTRNECQIKS-PNYVYZGUSA-N 447.531 4.953 0 1 IJAF COc1cccc(NC(=O)Nc2ccc([C@H]3CN=C4c5ccccc5NC(=O)N4C3)cc2)c1 206965760 SCMILNDAVJFHIK-KRWDZBQOSA-N 441.491 4.731 0 1 IJAF CCCCNS(=O)(=O)c1ccc2nc(-c3ccc(CC)c(Br)c3)[nH]c2c1 586977651 OCLAJTPBIMXLKU-UHFFFAOYSA-N 436.375 4.633 0 1 IJAF Cc1csc([C@](O)(Cc2nc3cc(Cl)cc(Br)c3[nH]2)C(F)(F)F)n1 587094284 OSUKPOZKNVCBGK-CYBMUJFWSA-N 440.672 4.736 0 1 IJAF Cc1cc(-c2nc3c(Cl)ncc(Cl)c3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587123537 DJVGRDGBJFPDPV-UHFFFAOYSA-N 425.219 4.502 0 1 IJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2[nH]c(-c3n[nH]c4c(F)cccc34)nc2c1 587177651 RVQSNHMOACERAL-UHFFFAOYSA-N 441.875 4.700 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cccc(NC(=O)CC(C)(C)C)c3)[nH]c2c1 587242037 LTUVMVSQCYPYHH-UHFFFAOYSA-N 442.585 4.635 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(CCOc3cc(O)c(Cl)cc32)[C@@H]1c1ccc(F)cc1 587327912 IEDWGRZOKOTHNJ-GGAORHGYSA-N 426.827 4.927 0 1 IJAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cn1cc(C)cn1 587578591 ATDZTIJNNCMDNO-ZEQKJWHPSA-N 442.471 4.657 0 1 IJAF O=C(c1cccc(COc2ccc(Cl)cc2)c1)n1ncc2ccc(Cl)cc2c1=O 587651886 QQWDSJWSNLKNNJ-UHFFFAOYSA-N 425.271 4.971 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(Br)cc2N)N1 587676178 CNEXUMLWRQDVNT-HUTHGQBESA-N 428.143 4.731 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)C(F)F)(c2ccc(F)cc2)N1 587719039 KCVKGRHWKDWQAM-GIGQVBGESA-N 430.239 4.729 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)O)(c2ccc(F)cc2F)N1 587724903 MGAFGIZQZDKPTF-GIGQVBGESA-N 428.248 4.509 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H]1CC[C@@H]2CN(Cc2ccccc2)C1 587772501 HTVHVUSXTRANPN-JYISGYRJSA-N 429.377 4.860 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=S)NCc1ccc(OC)cc1 587866943 NEABSGIXNGDFPY-UHFFFAOYSA-N 435.471 4.899 0 1 IJAF CCc1cnc(C)nc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1 653681019 DCNGBYQCXLQEGF-UHFFFAOYSA-N 440.503 4.668 0 1 IJAF Cc1[nH]c2c(c1C(=O)O)[C@]1(CC(C)(C)C2)c2cccc(F)c2CCN1[C@H]1CCSC1 962707001 MZCDELOPLUYBAJ-OWJWWREXSA-N 428.573 4.740 0 1 IJAF CC(C)c1nn(C)c2c1[C@]1(CCCC(=O)[C@H]1CC(=O)c1ccc(Cl)cc1Cl)NCC2 962907756 IPMWVLLVAJOLKN-WAIKUNEKSA-N 448.394 4.834 0 1 IJAF O=C(O)c1csc2c1CCC[C@@]21NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962960524 RNOWQGOUSMYDDY-NRFANRHFSA-N 437.483 4.696 0 1 IJAF CN1C(=O)C[C@@H]2CN[C@@](C)(C[C@H]3CCCCCN3C(=O)OC(C)(C)C)c3cccc1c32 963033818 VEPUOXRAMAFQHA-GAKIBJFNSA-N 427.589 4.525 0 1 IJAF CC(C)(CO)CNC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772589955 VIBBSIDSADEONL-ACCUITESSA-N 441.535 4.620 0 1 IJAF Cc1[nH]c(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2c1C(=O)CCC2 1772646203 RFRKNJZNTDDXFX-UHFFFAOYSA-N 431.460 4.983 0 1 IJAF Cc1ccc(CNC(=O)c2cccc([C@H](C)Oc3ccnc(Nc4cnn(C)c4)c3)c2)cc1 1857632216 VOUVHMKMTMUHHN-IBGZPJMESA-N 441.535 4.937 0 1 IJAF O=C(O)C[C@H](NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1Cl 1857645070 FUUBUCGZEVIFBJ-AWEZNQCLSA-N 442.242 4.507 0 1 IJAF COc1cc(C(=O)c2ccc3[nH]cc(-c4nc5ccccc5[nH]4)c3c2)cc(OC)c1OC 1857648703 QHMBANSNMKBPCT-UHFFFAOYSA-N 427.460 4.968 0 1 IJAF O=C(O)C[C@@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(C2CC2)c1 1857768771 YJXODXFHFQYURN-DVECYGJZSA-N 433.596 4.830 0 1 IJAF CC(=O)OCC1=C[C@@H]2CC[C@@H]3[C@@](C)(COC(=O)CC(=O)O)CCC[C@]3(C)[C@@]23CC[C@H]1C3 2356426325 VASDZRJLMQGQLQ-GDTWEQGBSA-N 432.557 4.517 0 1 IJAF CCOc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCc2ccccc2N)cc1 4037539 AXPMUHWLXZKYDC-ISKFKSNPSA-N 449.938 4.729 0 1 IJAF CC1CCN(CCc2cc3cc(-c4ccc(C(=O)N5CCOCC5)cc4)ccc3o2)CC1 13589410 PWTQSKSCUUEZIK-UHFFFAOYSA-N 432.564 4.847 0 1 IJAF COc1ccc(SC[C@@H](CC(C)C)N2CCN(CCc3ccccc3)CCC2=O)cc1 13830016 OGXIEJLUFRLHBV-HSZRJFAPSA-N 440.653 4.979 0 1 IJAF CCCCc1nc(Cl)c(C=O)n1Cc1ccc2c(c1)[C@@H](Cc1nnn[nH]1)c1ccccc1-2 26502554 MCLFUORIBBLQQZ-FQEVSTJZSA-N 446.942 4.608 0 1 IJAF CC[C@H](C)CNC(=O)c1cncc(-c2cccc(CN3CCC(N4CCCC4)CC3)c2)c1 45193406 GEXRQUZPUMWGHO-NRFANRHFSA-N 434.628 4.585 0 1 IJAF Cc1ccc(NC(=O)c2ccc(CN3CCCN(Cc4cccc(O)c4)CC3)cc2)cc1 45231339 VZNQYMNLGMJWEJ-UHFFFAOYSA-N 429.564 4.661 0 1 IJAF Cc1ccc(N(O)C(=O)NCCCCNC(=O)Nc2ccc(Cl)cc2Cl)cc1 68586738 HYAJNJOMAAREDZ-UHFFFAOYSA-N 425.316 4.809 0 1 IJAF biogenic CCn1c(=O)n([C@H]2CCCN(c3ccnc(-c4ccc(Cl)cc4)n3)C2)c2ccccc21 71319292 PCLDJIBOFBMGLK-IBGZPJMESA-N 433.943 4.775 0 1 IJAF CO[C@@]12C(=O)c3cc(CC=C(C)C)c(O)cc3O[C@H]1Oc1cc(CC=C(C)C)c(O)cc12 85999733 KVQIPCTVVHPXEU-UIOOFZCWSA-N 436.504 4.951 0 1 IJAF biogenic CCOc1cc([C@H]2N[C@@H](c3ccc(O)c(OCC)c3)[C@@H]3CC(CC)C[C@@H]2C3=O)ccc1O 195520830 KAMMSRPMRMSXGW-PGMMRGSWSA-N 439.552 4.902 0 1 IJAF C[C@H]1CC[C@@H](C)N1c1cccc(Nc2cc(-c3cccc(C(=O)O)c3)nn3ccnc23)n1 207396179 LBITZRULMKQTRG-IYBDPMFKSA-N 428.496 4.610 0 1 IJAF CNC(=O)[C@@H]1CC=C(c2cc3c(-c4cncc(NCc5ccccc5)n4)ccnc3[nH]2)CC1 220306313 VQVBOLJBPTUUGT-LJQANCHMSA-N 438.535 4.562 0 1 IJAF COc1cc2ccccc2c([C@H]2CC(c3cc4ccccc4o3)=NN2C(N)=S)c1OC 261094283 FCLNYQPUEZULEX-GOSISDBHSA-N 431.517 4.998 0 1 IJAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(F)c(F)c3[nH]2)C[C@@H](C)O1 586968783 QMNWUFLJSMXEMD-BETUJISGSA-N 441.507 4.690 0 1 IJAF CC(=O)N[C@@H](CSCc1ccccc1)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 586972986 LAZJSPPYAXBAOQ-HNNXBMFYSA-N 444.429 4.723 0 1 IJAF FC(F)COc1cccc(-c2nc3c(Br)ccc(Br)c3[nH]2)n1 587122248 CCMIIDIKGMKHCM-UHFFFAOYSA-N 433.050 4.794 0 1 IJAF Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3nc(Br)c[nH]c-3n2)c(F)c1 587145090 UQUAQDUSOPQMOH-UHFFFAOYSA-N 427.233 4.547 0 1 IJAF COC(=O)c1ccc(Oc2ccc3nc(-c4cccc(-c5cnc(N)nc5)c4)[nH]c3c2)cc1 587254085 GENLUOVQTSXTIW-UHFFFAOYSA-N 437.459 4.848 0 1 IJAF CC(C)(C)OC(=O)N[C@@H]1CCC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587338015 QDWZSDBCHHSZRR-YOSAUDMPSA-N 427.472 4.706 0 1 IJAF COCCOc1cccc(F)c1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338067 WKYREZDAOAUKKN-WIOPSUGQSA-N 440.442 4.970 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(Cl)cc1)(c1ccc(OCC(=O)O)cc1)O2 587378306 NPRPYFXMJCKJRO-XMMPIXPASA-N 437.879 4.603 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H]([C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)CC2=O 587470958 PNJYWBAWDROQQO-SIKLNZKXSA-N 425.525 4.815 0 1 IJAF CCCc1c(O)ccc2c1O[C@](C)(c1sc3c(c1C)C(=O)N/C(=C/Cl)N3)CC2=O 587492743 BWRHWFBZEXTUSM-VYARXKNBSA-N 432.929 4.788 0 1 IJAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1Br 587542104 WTFMYTXJFUJNQE-RXVVDRJESA-N 427.250 4.866 0 1 IJAF COC(=O)CC[C@@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587547895 NYIZUOJRZFBMSD-URXFXBBRSA-N 438.863 4.856 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(F)c(O)c(Br)c1 587559367 WNORTWNASKIPOO-OXJNMPFZSA-N 431.213 4.702 0 1 IJAF O=C1c2ccccc2[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cccc(O)c21 587610538 QGAQRPHXRBJCLC-HOFKKMOUSA-N 436.419 4.548 0 1 IJAF CCOC(=O)c1oc2c(c1C)[C@]1(CCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587617380 OYCQNKFMHLQRQC-NLFFAJNJSA-N 434.444 4.664 0 1 IJAF O=C(O)c1ccc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)o2)cc1O 587617789 QYKIYHPVVOLKPB-XUZZJYLKSA-N 444.395 4.759 0 1 IJAF COc1cccc(N)c1[C@]1(C(F)(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587707552 VKUCBJDZZXYCGU-HUTHGQBESA-N 433.243 4.519 0 1 IJAF CC(=O)[C@]1(c2ccc(C(F)(F)F)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587712934 MEDTXXOYWQLSEC-MLCYQJTMSA-N 430.239 4.974 0 1 IJAF NC(=O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)CC1 653787725 KLFUSHMDJIKQHK-IYARVYRRSA-N 434.565 4.530 0 1 IJAF CCCN[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCOCCCCc2ccccc2)C1 1772599501 HMBLGIYYEVWFCT-XMMPIXPASA-N 435.612 4.547 0 1 IJAF COc1cc(OC2CCCC2)c(-c2cn3ccc(N4CCOCC4)cc3n2)cc1Cl 1857596864 FCACOTSFKLNXEA-UHFFFAOYSA-N 427.932 4.821 0 1 IJAF CC(=O)OC[C@@H]1C[C@@]23CC[C@@H]4[C@](COC(=O)C(C)C)(C(=O)O)CCC[C@]4(C)[C@@H]2CC[C@H]1C3 2356585330 MBXIJWMIPXCEQF-XQUUNYEPSA-N 448.600 4.843 0 1 IJAF Cn1c(=O)c2cc(NC(=O)NCc3ccc(F)cc3)ccc2n1C/C=C/c1ccccc1 61908652 OMRVMBYTBGOKCP-VMPITWQZSA-N 430.483 4.514 0 3 IJAF CCCCCCC1=NO[C@@H](c2ccc(OCC)cc2)[C@H]1C(=O)NC[C@H](O)c1ccccc1 4275102 LNTWNLNDSJOINW-SDHOMARFSA-N 438.568 4.949 0 1 IJAF CC1=CS[C@](OCc2ccccc2)(c2ccc(Br)cc2)c2noc(=O)n21 13642036 QTCSCUGBDSLKLG-LJQANCHMSA-N 431.311 4.582 0 1 IJAF CC1=C(C)/C(=C\C=C\c2c(C)c(C)cn2[C@@H](C(=O)O)C(C)C)[N+]([C@@H](C(=O)O)C(C)C)=C1 14683638 BCNWPJYMKZFDRP-DHIUTWEWSA-O 427.565 4.826 0 1 IJAF biogenic O=C(O)c1cnc(N(C(=O)c2ccc(OCc3ccccn3)cc2)C2CCCCC2)s1 28358021 UEILDXHRTPHWLX-UHFFFAOYSA-N 437.521 4.795 0 1 IJAF CN(C)CCN1C(=O)c2cccc3c(Sc4nc5ccccc5s4)ccc(c23)C1=O 40891510 YZFPGZBQEJRNOW-UHFFFAOYSA-N 433.558 4.758 0 1 IJAF COc1cc2nc(NC[C@H]3CCCO3)nc(NCCc3ccc(Cl)cc3)c2cc1OC 82128808 WVBFHBYYOMYTEU-QGZVFWFLSA-N 442.947 4.546 0 1 IJAF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2ccco2)C1 82142324 GAYBRJFRBDZKFE-SJORKVTESA-N 448.523 4.728 0 1 IJAF CCN1C(=O)SC[C@H]1[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)/C=C/C=C\CC/C(C)=C\C(=O)O2)O1 169293293 UHBLVXMFQQHCOH-PZBXQPOESA-N 449.613 4.592 0 1 IJAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@H]1CCCCN1Cc1ccccc1 197895962 PEWDQFGSGNSCPM-LOLUNWTRSA-N 432.608 4.888 0 1 IJAF C[C@H]1[C@H]2[C@H](O[C@@]13CC[C@@H](C)CO3)[C@@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 255207665 DTLPXUYYRJZGLM-CSHSKJDQSA-N 432.645 4.765 0 1 IJAF CCCOc1cc2nc(-c3[nH]nc(OCC)c3Br)[nH]c2cc1Br 586978970 DLVGEWBWQSGRGP-UHFFFAOYSA-N 444.127 4.666 0 1 IJAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cn1ccnc1C 587578384 QNGQFFRCKJQBEA-JYFHCDHNSA-N 442.471 4.657 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ncccc2NC(=O)OC(C)(C)C)N1 587742174 JTAPLMSJMBLWEC-PIGZYNQJSA-N 436.325 4.954 0 1 IJAF COc1ccc(-n2cc([C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)cn2)cc1 587761685 CEWRYNNDRJYRJO-YEJXKQKISA-N 430.321 4.580 0 1 IJAF COc1ccc(OC)c(-c2n[nH]cc2[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587798714 VMIJXSHIECMHPI-BIBXISHDSA-N 446.320 4.619 0 1 IJAF COc1nc(N2CCCCC2)sc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587856632 YDTNCPDYSDAIHH-BDJLRTHQSA-N 440.382 4.667 0 1 IJAF Cc1c(Br)c(C(F)(F)F)nn1CC(=O)n1nc2cc1Oc1ccc(F)cc1-2 587873514 CKQAXSKTHZTQJQ-UHFFFAOYSA-N 445.170 4.422 0 1 IJAF Cc1oc(-c2cccs2)nc1[C@@H]1N[C@@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962697225 FXQDWIVUOKSRGF-CZUORRHYSA-N 426.391 4.558 0 1 IJAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](c2ccc(F)cc2)(c2cccc(F)c2)N1 962960336 FPSQJRLYOVRXIE-XMSQKQJNSA-N 435.804 4.787 0 1 IJAF COCCC(=O)N[C@H]1CC[C@H](CCN2CCC(c3noc4cc(Cl)ccc34)CC2)CC1 1772646768 IZWSUUXSTWDMST-IRJFHVNHSA-N 448.007 4.762 0 1 IJAF CC(C)c1sc(N2CCN(C)CC2)nc1C(=O)Nc1ccc(C(F)(F)F)cc1Cl 1857577837 CJCFDINOXGPVMR-UHFFFAOYSA-N 446.926 4.943 0 1 IJAF CC[C@H](C)[C@H](Nc1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12)C(=O)O 1857585895 OMSABDJJGBAOSO-NYHFZMIOSA-N 442.537 4.560 0 1 IJAF CC1=C[C@H](CNC(=O)c2cccc(F)c2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1cccnc1 2356315845 VBMCUAMRPADJAN-ZDXQCDESSA-N 437.559 4.512 0 1 IJAF CO[C@@H]1CC(=O)[C@@H]2[C@H]3[C@H]4CC[C@]56CC[C@H](Cc7ccccc7)[C@@H]5C=CC[C@@](C4)([C@]12O)[C@@]36C 2356321472 RBCUVPYCRKFFEP-GITRFONJSA-N 432.604 4.973 0 1 IJAF CCCC[C@H](C=CC=C(C)[C@@H]1OC(=O)[C@H](C=C(C)C=C[C@H](O)[C@H](C)C(C)=O)[C@H]1C)CO 2356491333 ILWNCKYWOXQWIB-HITKPJKISA-N 432.601 4.554 0 1 IJAF CC(=O)O[C@@H]1C=C(C)[C@H](O)CC=C(C)C[C@@H](OC(=O)C=Cc2ccccc2)[C@H]1C(C)C 2356628649 ABTYYCVKCHNGBE-PMHJDTQVSA-N 426.553 4.863 0 1 IJAF COc1ccc(Oc2ncc3nc(-c4cccs4)c(=O)n(Cc4cccs4)c3n2)cc1 4238271 AWSFSJFODHIOFI-UHFFFAOYSA-N 448.529 4.826 0 1 IJAF O=C(NCCN1CCCC1)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1 28563483 RHPZNJJJKFQSAG-UHFFFAOYSA-N 443.576 4.928 0 1 IJAF C[C@@]1(c2ccc(Cl)cc2)c2ccccc2C(=O)N1CCCN1C(=O)c2ccccc2C1=O 31900545 UEOYGPOGBFKUCM-AREMUKBSSA-N 444.918 4.746 0 1 IJAF COc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2N[C@H](C)c2cccc3ccccc23)cc1 38147661 AKPJKVQQBSNRID-ZYKLXPEUSA-N 438.593 4.789 0 1 IJAF in-vitro Oc1ccc2[nH]c3c[n+](CCCCC[n+]4ccc5c(c4)[nH]c4ccc(O)cc45)ccc3c2c1 49089606 QTLHQXUXMHHSTK-UHFFFAOYSA-P 438.531 4.812 0 1 IJAF Cc1ccc([C@H]2[C@H](C(=O)c3cccs3)[C@@]3(C(=O)Nc4ccccc43)N3CCC[C@H]23)cc1 66258339 FUBPHSRCDWKBAW-DNRBGDKYSA-N 428.557 4.965 0 1 IJAF O=C(NCc1cccc(C(F)(F)F)c1)c1cnc(NCC2CC2)nc1-c1ccccc1 82133677 FYCALAQFUFFCPO-UHFFFAOYSA-N 426.442 4.914 0 1 IJAF COc1cccc(OC)c1CNc1ncc(C(=O)N2CCCCC2)c(-c2cccc(C)c2)n1 82146596 QUQFLPYVWDJDQD-UHFFFAOYSA-N 446.551 4.707 0 1 IJAF COc1ccc(CNC(=O)c2cc(C34CC5CC(CC(C5)C3)C4)c(O)cc2O)cc1OC 103234407 ZLYVBEFNTRJYDR-UHFFFAOYSA-N 437.536 4.513 0 1 IJAF COc1cccc2ccc(N[C@@H](CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)nc12 146630321 YMVQRLFLPKUYRW-FQEVSTJZSA-N 435.524 4.647 0 1 IJAF Cn1c2c(c3ccccc31)CCC(=O)N(c1ccc(F)cc1)[C@H]2C(=O)NC1CCCCC1 299832377 VHLMFTFANQEJNY-RUZDIDTESA-N 433.527 4.787 0 1 IJAF CC1(C)COC2(C[C@@H]3c4c(nc5ccc(O)c6c5c4-c4ccccc4C6=O)C[C@@H]3C2)OC1 586991853 QNKKXELZWGLFNY-PBHICJAKSA-N 427.500 4.971 0 1 IJAF CC(C)(C)OC(=O)N(Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)C[C@@H]1CCCO1 587197354 NRQMXSOQJGHPEW-IBGZPJMESA-N 435.524 4.710 0 1 IJAF CCOC(=O)CNc1ccc(-c2nc3cc(Br)c(OC(C)C)cc3[nH]2)cc1 587227786 XHMSQJRSIGXADM-UHFFFAOYSA-N 432.318 4.755 0 1 IJAF CC(C)Cn1cc([C@]2(C(F)F)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cn1 587331140 PIBFSXPRIOXKJT-REWPJTCUSA-N 430.426 4.903 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H](C)NC(=O)OCC1c3ccccc3-c3ccccc31)O2 587388337 APWMRBGUZOTFHN-IVCQMTBJSA-N 442.515 4.838 0 1 IJAF O=C(O)C1=COc2ccc(Br)cc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587498488 OAQMZRYCPHZIGD-JOCHJYFZSA-N 441.277 4.550 0 1 IJAF COc1ccc(-c2ncc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn2)cc1 587586919 LRNBUIBNSXGALH-QPPBQGQZSA-N 426.428 4.561 0 1 IJAF O=C(O)c1cccc2c1[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1-2 587609237 NSHUEQKQTOUMKW-YIXXDRMTSA-N 436.419 4.976 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]c3cc(Br)cnc23)N1 587677491 AAPTYLXTOKAAIU-VPTHRUTESA-N 439.126 4.851 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccn2-c2ccccc2C(=O)O)N1 587754851 NHTDUJRNDQDPRI-MPBGBICISA-N 429.289 4.701 0 1 IJAF COc1ccc(C=O)c(-c2nc3cc(Br)c(C(F)(F)F)cc3[nH]2)c1OC 587787700 XCUKXULCPSKGTR-UHFFFAOYSA-N 429.192 4.841 0 1 IJAF c1cc(C2=NCCCCN2)ccc1OCCCCCOc1ccc(C2=NCCCCN2)cc1 653802048 NNBJGIMSPGFRKC-UHFFFAOYSA-N 448.611 4.575 0 1 IJAF COc1cccc2c3c(cnc12)CCN[C@]3(c1ccc(OC(C)=O)cc1)c1cccc(C)c1 963036917 PQXYXMSHROAVCO-MUUNZHRXSA-N 438.527 4.915 0 1 IJAF NC(=O)c1cc([C@@]2(c3cccc(Cl)c3Cl)c3c(F)cccc3C[C@H]3CCCN32)c[nH]1 963096391 DNKXIJWJKKDCML-IQMFZBJNSA-N 444.337 4.872 0 1 IJAF COc1ccc2c(c1)c([C@H]1N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c31)cn2C 963170191 INFQUZWHSHZHBL-HNAYVOBHSA-N 438.833 4.547 0 1 IJAF Cc1ccc(N(C(=O)c2c(C)noc2C)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 1857601828 FVNRUONRBQPSRC-XMMPIXPASA-N 446.551 4.832 0 1 IJAF CC(C)[C@@H](C)C=C[C@H](C)[C@@H]1CC[C@@]2(O)[C@@H]3C(=O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C 2356324203 HYGBHWPLEUKJIK-ZAGCGTKCSA-N 446.672 4.899 0 1 IJAF CC(=O)O[C@@H]1CC[C@H](C)[C@@]23C[C@@H](C[C@@H](OC(=O)C=Cc4ccccc4)[C@@]12C)C(C)(C)O3 2356603260 DQWLBHRONRCNFM-CTXALBCWSA-N 426.553 4.937 0 1 IJAF CC(C)CCC[C@H](C)[C@@H]1CC[C@H]([C@@H]2C[C@H](O)[C@@H]3C[C@H](O)CC[C@@]3(C)C2=O)[C@]1(C)CCO 2356801384 QOHHZMJDNREPNL-SHWAVFEVSA-N 436.677 4.981 0 1 IJAF CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)COCC(=O)N3Cc2ccccc2)c1 205226257 FTEOVMLHKQLCKX-UHFFFAOYSA-N 428.532 4.899 0 3 IJAF O=C(Cc1cccc2sccc12)N[C@H]1N=C(c2ccccc2F)c2ccccc2NC1=O 26377651 CAFYKLIWFRJEES-DEOSSOPVSA-N 443.503 4.515 0 1 IJAF CC(C)CC(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@H]1O[C@@H]1CCCCO1 27315697 ZZZUFYFKMIQMJZ-OIBXWCBGSA-N 430.497 4.506 0 1 IJAF OCCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(Cl)cc32)CC12CCCC2 36093080 QIFYCDNAYDWBME-VWNXMTODSA-N 428.979 4.979 0 1 IJAF CCCC(CCC)C(=O)OC[C@@]1(CO)C/C(=C/c2cccc(C(F)(F)F)c2)C(=O)O1 40835163 DTHLMXROKZFFLP-OIOSCTRGSA-N 428.447 4.526 0 1 IJAF Cc1ccc2c(c1)C(=O)N(CCOC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1)C2=O 40913853 IVCXEZIDRPZDSN-UHFFFAOYSA-N 442.846 4.677 0 1 IJAF N[C@H](COc1cncc(-c2ccc3c(c2)[C@H](Cc2ccco2)C(=O)N3)c1)Cc1ccccc1 45300261 GGSHYVNRNBBHSC-OFVILXPXSA-N 439.515 4.569 0 1 IJAF Cc1cccc(-c2nn(C(=S)Nc3ccc(C)c(C)c3)cc2-c2ccc3ncnn3c2)n1 72127538 DXMSNHAWVAWZAE-UHFFFAOYSA-N 439.548 4.825 0 1 IJAF O=C(N[C@@H](Cc1ccccc1)C(=O)NCCC1=CCCCC1)c1coc(-c2cccs2)n1 82075359 NVQGXUYAWXYKOY-FQEVSTJZSA-N 449.576 4.751 0 1 IJAF 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IJAF COc1cc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)ccc1S(C)(=O)=O 587102396 PADBFRZHRMHHIY-UHFFFAOYSA-N 429.497 4.834 0 1 IJAF Cc1cc2[nH]c(CCN(C)C(=O)OCC3c4ccccc4-c4ccccc43)nc2c(C)n1 587193768 GXNOZRJPLSWFCD-UHFFFAOYSA-N 426.520 4.998 0 1 IJAF COC(=O)c1cc2nc(C3(NC(C)=O)CCC(C)CC3)[nH]c2c(F)c1Nc1ccccc1 587233818 DPGNKCLYPRCLRN-UHFFFAOYSA-N 438.503 4.774 0 1 IJAF COCCn1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(OC)ccc21 587577507 NZRBIZADPHHVLX-OZXSUGGESA-N 445.471 4.705 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C(=O)c2ccc(Br)cc2)N1 587678388 JUQAZUQGFPJUGY-ABKXIKBNSA-N 427.111 4.809 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)([C@H]2CCC[C@H]2C(=O)O)N1 587828376 SIPSHWKQUKPMLF-DAAPVNGYSA-N 432.333 4.867 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2cccc(C=O)c2)(C2CCOCC2)N1 587837064 ZDMAAJRSOXKTRR-RCDICMHDSA-N 432.333 4.605 0 1 IJAF CC(=O)Nc1cc(F)ccc1-c1csc(-n2c(O)cc(-c3ccccc3F)c2O)n1 587944647 HLWAGWILTDXVHO-UHFFFAOYSA-N 427.432 4.916 0 1 IJAF Cc1c(F)ccc2c1[C@]1(NCC2)c2ccccc2C(=O)c2c(N)c(Cl)c(Cl)c(N)c21 962091428 KRLCIVOMPKTGNH-HSZRJFAPSA-N 442.321 4.587 0 1 IJAF Cc1cc(C)cc([C@@]2(c3cccc(CN4CCC4)c3)NCCc3c(C(=O)O)cccc32)c1 963132448 QHYVEUBNUSOJTH-MUUNZHRXSA-N 426.560 4.645 0 1 IJAF O=S(=O)(NCCc1cccc(F)c1)c1cc(-c2ccnc(F)c2)cc(C(F)(F)F)c1 1857629798 GWXMRMPQGREYEX-UHFFFAOYSA-N 442.409 4.567 0 1 IJAF CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)cc2)cc1 1857642593 RCQGVPRZIIVADX-UHFFFAOYSA-N 431.598 4.906 0 1 IJAF C[C@H](C1=NC[C@@H](C)C(=O)C1)[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@@]21C 2356500829 CZIGDFFBQAPUHP-DTTLNQDFSA-N 427.629 4.583 0 1 IJAF O=C1[C@H](Cc2ccccc2)Nc2ncnc(N3CCCCC3)c2N1Cc1ccc(Cl)cc1 36382397 SFUDRDOQRAVSOD-NRFANRHFSA-N 447.970 4.690 0 3 IJAF CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCc1ccccc1OC 4053456 QPNUWVFFGKGXEF-NOZRDPDXSA-N 430.504 4.502 0 1 IJAF CCCCCCC1=NO[C@@H](c2cccc3ccccc23)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4294971 JWCFIPAHJRZMQB-SGNDLWITSA-N 435.568 4.639 0 1 IJAF COc1ccc2ccccc2c1CN1CCC2(CC[C@@H](CNC(=O)c3ccccc3)O2)CC1 11911152 BOKYKOBEZKSTQU-QHCPKHFHSA-N 444.575 4.792 0 1 IJAF COC(=O)CCc1c(C)[nH]c(/C=C2\C(=O)Nc3cc(-c4ccc(O)c(OC)c4)ccc32)c1C 14956313 AFVJIBSHCBMAMQ-MOSHPQCFSA-N 446.503 4.611 0 1 IJAF Cc1n(CCC(C(N)=O)(c2ccccc2)c2ccccc2)cc[n+]1Cc1cccc(Cl)c1 26819934 JEDYMWQOHDNOQB-UHFFFAOYSA-O 444.986 4.647 0 1 IJAF C(=C/c1cc2ccc(C3=NCCN3)cc2[nH]1)\c1ccc(Oc2ccc(C3=NCCN3)cc2)cc1 27879492 KFBKLOLAEPUOEC-UNXLUWIOSA-N 447.542 4.830 0 1 IJAF Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1 37866953 SJPXIGHMUPWWJA-UHFFFAOYSA-N 444.940 4.944 0 1 IJAF COc1cc(Br)cc([C@@H]2C3=C(COC3=O)Nc3c2ccc2ccccc32)c1O 71295249 QJLZLUDWPKBHKU-GOSISDBHSA-N 438.277 4.685 0 1 IJAF CCCCOCCOC(=O)c1ccc(CNC(=O)c2coc(-c3ccccc3C)n2)cc1 82069896 MDTOVTSEXYYEKZ-UHFFFAOYSA-N 436.508 4.554 0 1 IJAF CCCC[C@@H](CC)CNC(=O)CNc1nc(-c2cc(OC)c(OC)c(OC)c2)cs1 82197853 RFKFMQULCPQNAR-OAHLLOKOSA-N 435.590 4.580 0 1 IJAF CCOC(=O)C1=C(Nc2ccc(C(=O)O)cc2)C(=O)N(C2CCCCC2)[C@@H]1c1ccccc1 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4.710 0 1 IJAF O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1ncccc1-c1nc(C2CC2)no1 587660517 GHWHVEYLCVURLD-UHFFFAOYSA-N 425.423 4.514 0 1 IJAF CCN(CC)c1ccc(-c2nn(-c3nc(C)nc(Cl)c3C)c(=O)c3ccccc23)c(O)c1 587664913 HHDHKKRUVSWVBO-UHFFFAOYSA-N 449.942 4.665 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc3c(c2)CCO3)(C(F)(F)F)N1 587710385 SELFWCOWUPNVGJ-MLCYQJTMSA-N 430.239 4.863 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@H]2CCN(C(=O)OC(C)(C)C)C2)N1 587777221 ZSBUVJJWBXVSHS-SIFORAMQSA-N 427.358 4.595 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1ccc(-c3ccccc3)cc12 587789677 BGNZGPDVMAFZJN-ZLOXQWCVSA-N 437.312 4.985 0 1 IJAF CC(C)c1nn(C)c2c1[C@](C)(c1ccccc1Oc1nccc(C(F)(F)F)n1)NCC2 962913074 QPPXEFRTVHHJCE-NRFANRHFSA-N 431.462 4.554 0 1 IJAF Cc1cccc([C@]2(c3ccccc3CN3CCCC3)NCCc3c2c(C(C)C)nn3C)c1 962918836 ODVDFVCGWHIIBR-MUUNZHRXSA-N 428.624 4.885 0 1 IJAF Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)cc1F 963449672 ROYALRYTDXHMLU-LADGPHEKSA-N 428.463 4.857 0 1 IJAF 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PKMJAEQVCSVHGQ-SFHVURJKSA-N 428.355 4.846 0 1 IJAF COc1ccc(Cl)cc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)c(OC)c2)c1 95595014 OEJWLFFGGRLKTR-UHFFFAOYSA-N 438.959 4.915 0 1 IJAF CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ncco1)c1ccc(C(C)(C)C)cc1 95596199 DHFSVLXJSGMOHT-HXUWFJFHSA-N 434.540 4.670 0 1 IJAF CC(C)(O)CC(=O)C[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 100638878 CDQAWSVGKKMWFY-BGYRXZFFSA-N 429.601 4.911 0 1 IJAF Cc1ccc(N(C(=O)c2nnsc2C)[C@@H](C(=O)NC(C)C)c2ccccc2)cc1Cl 103212331 ODDXSEJZRGGRII-HXUWFJFHSA-N 442.972 4.721 0 1 IJAF Cc1ccccc1Nc1ccc2c(c1)OCc1cc(OCCN3CCOCC3)ccc1C2=O 103292968 ZUZROFYIRFLJCS-UHFFFAOYSA-N 444.531 4.573 0 1 IJAF C[C@@H](O)c1nc(-c2cccc(C(=O)O)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1 169326203 CJXUZFVNRSUPIX-CQSZACIVSA-N 445.500 4.876 0 1 IJAF Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC(=O)N(C)c3cccc(C)c32)cc1 198717999 CTJMSFRAJDXHHN-UHFFFAOYSA-N 427.504 4.569 0 1 IJAF CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1[C@H]1CC[C@H](O)CC1 253951902 OZVDCERPMKHMAL-WGSAOQKQSA-N 440.544 4.908 0 1 IJAF CCCCS(=O)(=O)N[C@@H](c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1)C(C)C 586933336 POXBHYDITUWFMS-CQSZACIVSA-N 427.876 4.532 0 1 IJAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cc(C)nc(C)c5[nH]4)[nH]c23)cc1 586953336 LZPUCTCJOBMYBO-UHFFFAOYSA-N 447.520 4.532 0 1 IJAF O=C(O)c1cc(Br)cc2nc(-c3ccnc(Br)c3Cl)[nH]c12 587005831 VNEDPXZWCXEFGL-UHFFFAOYSA-N 431.471 4.502 0 1 IJAF Cc1ccc2c3c(c4c(nc13)CC[C@@H](N1C(=O)c3ccccc3C1=O)C4)-c1ccccc1C2=O 587095969 AMVZXMXIOQPQJZ-MRXNPFEDSA-N 444.490 4.908 0 1 IJAF N[C@@H](N=O)c1ccc2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)[nH]c2c1 587165618 GMQDCFMSWINJTN-QHCPKHFHSA-N 441.470 4.763 0 1 IJAF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1Cc1ccccn1 587574150 ATWFWZCYRGZUDA-BVAGGSTKSA-N 426.472 4.957 0 1 IJAF C[C@@]1(c2cccc(OCCCC(=O)O)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598358 UCAZXDJBACZBDG-RDGATRHJSA-N 434.444 4.513 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc3c(cc2Br)OCO3)N1 587685734 YPEBWMHZHUYAGC-RBHXEPJQSA-N 443.110 4.703 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cn(Cc3ccc(Cl)cc3)nn2)N1 587699087 PLCWJUBBWPXQNA-YUNKPMOVSA-N 449.755 4.679 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(=O)NC2C3CC4CC(C3)CC2C4)N1 587746910 IWHRMAKXGYTEJJ-QGIWEINMSA-N 449.408 4.669 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(=O)NC2CCCCCCC2)N1 587746938 JLILLTLTEXLPNU-SZNDQCEHSA-N 425.386 4.957 0 1 IJAF CC(=O)N1C[C@@H]2CC[C@@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)c3cccc1c32 587774460 NYOVPBGJCISEAP-FIKRCHLTSA-N 429.333 4.610 0 1 IJAF CCOC(=O)[C@H](C)[C@@]1(c2cccs2)N[C@H](C)Cc2ccc(F)c(Br)c21 587849659 UXYHVWXYWMDCMD-UFYHVXEKSA-N 426.351 4.627 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1nc(Br)cnc1OC 587863572 BVEPKCTXMJRDRO-UHFFFAOYSA-N 443.223 4.518 0 1 IJAF O=C1N(c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H](O)N1c1ccc(Cl)c(C(F)(F)F)c1 653713272 SPKZPOVHHSWIMC-KGLIPLIRSA-N 441.620 4.749 0 1 IJAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@H](c3cnn(-c4ccc5ccccc5c4)c3)N12 962643238 PVDNAVKBDGFLOS-LEAFIULHSA-N 448.526 4.762 0 1 IJAF COCCn1c(C)c(C)c([C@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)c1C 962647030 VMVWSTCLVNKWCX-LEAFIULHSA-N 429.608 4.896 0 1 IJAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@H](c2c[nH]nc2C2CCCCC2)N1 963192763 PEMQTTNBDCOLAI-AEFFLSMTSA-N 427.854 4.818 0 1 IJAF Cc1cccc2c1[C@]1(CC(=O)C[C@@H](C3CC3)C1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963862641 DDXQKOFUDZGOQA-RRQZXNHTSA-N 427.541 4.606 0 1 IJAF Cc1ccc(C(=O)Nc2cccc(OC[C@H]3COC(C)(C)N3C(=O)OC(C)(C)C)c2)cc1 1857751196 CYJCBHPSQDYCAH-FQEVSTJZSA-N 440.540 4.998 0 1 IJAF Cc1ncc(-c2ccc3c(c2)N(c2ccc4c(c2F)N(C)C(=O)C4(C)C)C(=O)C3(C)C)cn1 1857762105 CORRWZHCYFJMBA-UHFFFAOYSA-N 444.510 4.801 0 1 IJAF CC(C)[C@@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356441847 GRFJVVZMRWJVBX-BUTYRCHYSA-N 446.672 4.755 0 1 IJAF CC(=O)O[C@@H]1[C@@H]2[C@H](C)CC[C@@]34[C@H](CC[C@H]3C)[C@]4(C(=O)O)[C@]2(O)C[C@@H]2[C@H](C(C)C)CC[C@@]21C 2356444822 KFJVNPYEFKMGFB-OWHUSOBTSA-N 446.628 4.905 0 1 IJAF CC1=C[C@H](O)[C@H]2[C@](C)(CC[C@H]3C(C)(C)C(=O)CC[C@]32C)[C@]12Cc1c(c(C)c(C)oc1=O)O2 2356717820 FORDHAJROPSPER-BBJXLXRTSA-N 440.580 4.679 0 1 IJAF COc1ccc2[nH]c3c(c2c1)CCN(CCCC[C@@]12CCCc4cccc(c41)NC2=O)C3 13473727 HIERSXGFUPMUMD-HHHXNRCGSA-N 429.564 4.931 0 1 IJAF COc1cc2c(cc1OC)[C@@](C)(CCCN1CCN(c3ccc(Cl)cc3)CC1)OCC2 27892771 ZMKBOQJVDYAYHE-RUZDIDTESA-N 445.003 4.748 0 1 IJAF COC(=O)c1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(C)cc(C)c3o2)cc1 29049779 JCEXECCQAXLOHE-UHFFFAOYSA-N 430.460 4.916 0 1 IJAF Cc1cccc(C)c1N1CCN(C2CCC(NC(=O)c3cc4ccccc4[nH]3)CC2)CC1 45195056 NTYZPCVATVBYHG-UHFFFAOYSA-N 430.596 4.648 0 1 IJAF Fc1ccccc1CCNc1ncnc2c1nc(CCc1ccccc1)n2C[C@@H]1CCCO1 82180898 CKOPRKWCKYMWNE-NRFANRHFSA-N 445.542 4.584 0 1 IJAF O=C(O)C[C@H](CC(=O)c1ccc(I)cc1)c1ccc(Cl)cc1 95573853 AZEMYFSICCQORX-ZDUSSCGKSA-N 428.653 4.776 0 1 IJAF C[C@@H]1CC(c2ccncc2CC(=O)c2nc(-c3c(F)cccc3F)ccc2N)=C[C@@H](O)C1 96177749 GTDZOSPVCRNODB-PBHICJAKSA-N 435.474 4.604 0 1 IJAF COc1cc([C@@H]2CC(c3ccccc3Br)=NN2C(C)=O)cc2[nH]c(=S)oc12 96934827 FFIXOEZXWQBTET-INIZCTEOSA-N 446.326 4.959 0 1 IJAF COc1ccccc1-c1ccc([C@H]2[C@H]3CNC[C@@H]2N3Cc2cc(-c3ccccc3)on2)cc1 100106637 UZMWTNIWQNQAME-PZTLYNKJSA-N 437.543 4.957 0 1 IJAF O=c1[nH]nc2c3c(cccc13)N[C@@H](c1ccc(CN3CCCC3)cc1)[C@@H]2c1ccc(F)cc1 118629295 LMDYVMNOLJGYBG-ZCYQVOJMSA-N 440.522 4.957 0 1 IJAF Cc1cccc(NC(=O)Nc2cccc3c2[C@H]2CC4(CCN2C3=O)SCCS4)n1 140939212 KQAFBGACEQEEQY-MRXNPFEDSA-N 426.567 4.501 0 1 IJAF Cc1oc(C(=O)NS(=O)(=O)c2ccccc2)cc1COc1ccc(-c2ccccc2)cc1 141743627 IWVUQIQXYATGRI-UHFFFAOYSA-N 447.512 4.953 0 1 IJAF C[C@@H](CCC(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 169373489 DFWCSGAJNBBVMR-NGEZAWFFSA-N 446.628 4.891 0 1 IJAF COc1cccc(N[C@H](C(=O)c2c[nH]c3ccccc23)c2ccc(S(C)(=O)=O)cc2)c1 218299343 XFAOQHMQXXTIOX-QHCPKHFHSA-N 434.517 4.616 0 1 IJAF Nc1cnc(-c2ccc(-c3ccc(C(F)(F)F)cc3Oc3nccc(N)n3)cc2F)cn1 224710345 MKRYWLQCEDPDBH-UHFFFAOYSA-N 442.376 4.715 0 1 IJAF CN(CCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccoc1)c1ccccc1 299883180 QXCZPFWQOLRNHD-FYYLOGMGSA-N 437.927 4.668 0 1 IJAF COc1cc(OC)c2[nH]c(-c3sc(SC)c(S(=O)(=O)C(C)C)c3Cl)nc2c1 586920443 QXGUBWTTZZAINI-UHFFFAOYSA-N 447.003 4.866 0 1 IJAF Cc1ccc(-n2cnnc2SCc2nc3c(F)c(F)c(F)c(F)c3[nH]2)cc1Cl 586967885 HLOCMBYBBDAINK-UHFFFAOYSA-N 427.814 4.954 0 1 IJAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3cc4c(cc3[nH]1)NC(=O)CC4)N2 587030360 CNSINZJDZOXFJX-FNQVVVRFSA-N 439.566 4.575 0 1 IJAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2ccc(C(F)(F)F)cc2[nH]1)c1ccc(F)cc1 587171358 WZJPMUBTCHFLSN-IBGZPJMESA-N 449.429 4.789 0 1 IJAF CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3cc(F)cc(Br)c3[nH]2)c1 587204626 YDJVPNWAMOQNPD-UHFFFAOYSA-N 433.281 4.982 0 1 IJAF COc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1Cn1nc(C)c(Cl)c1C 587376041 BXLIZRQQUWZPDL-NRFANRHFSA-N 425.916 4.807 0 1 IJAF COC(=O)c1ccc(COc2ccc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2)cc1 587442159 IODZRXBOZOIZJP-PXDATVDWSA-N 430.456 4.550 0 1 IJAF COc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cn1cccn1 587579908 FYRHOCWZGJUJBB-BVAGGSTKSA-N 442.471 4.523 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCN(C(=O)OC(C)(C)C)CC2)N1 587769832 QWGJZVDZSZSAEN-ZUOKHONESA-N 427.358 4.739 0 1 IJAF CCOC(=O)Cc1cccc(CC[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587795394 IUDKNHCCOFUICF-LHSJRXKWSA-N 434.349 4.902 0 1 IJAF COc1ccccc1CC[C@]1(c2ccc(C)c(C)c2)N[C@H](C(=O)O)Cc2cccc(F)c21 962898866 GDAJKXLYJWHFHP-WNCULLNHSA-N 433.523 4.926 0 1 IJAF Fc1cncc(Br)c1[C@@H]1NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962960497 UWTOVVLZJHHVNT-QGZVFWFLSA-N 445.254 4.743 0 1 IJAF CC(C)=C1Oc2cc(O)ccc2[C@]12N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963188565 VLPSCWPSVXOQIJ-OXQOHEQNSA-N 439.817 4.593 0 1 IJAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@](c2ccccc2)(c2ccccc2-n2cccc2)N1 963239649 XWSPVVUTJXUIIE-GGXMVOPNSA-N 445.522 4.916 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2c1cc(C)n(C[C@@H]2COc3ccccc3O2)c1C 963602659 AMAZEJNXLVWWMK-QAZDYGKNSA-N 448.563 4.586 0 1 IJAF N[C@H]1Cc2c(Cl)cccc2[C@@]12NCCc1c2[nH]c2ccc(OCc3ccccc3)cc12 963819922 YVXGGJMVWNXRNU-AZGAKELHSA-N 429.951 4.673 0 1 IJAF O=C(Cc1ccc(Cl)cc1)N1CCc2cc(NS(=O)(=O)C3CCCCC3)ccc21 1857556193 MMKSAAVWBKMMAU-UHFFFAOYSA-N 432.973 4.546 0 1 IJAF O=C(c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1)N1CCN(c2ccncc2)CC1 1857640380 FKGZMQKAHMIHHV-UHFFFAOYSA-N 433.515 4.741 0 1 IJAF CC1(C)CCc2cc(C3=C(O)C(=Cc4ccc5c(c4)C[C@@H](C(C)(C)O)O5)OC3=O)ccc2O1 2356324354 QKFPWZKTZYTQIO-QFIPXVFZSA-N 448.515 4.732 0 1 IJAF CC(=O)O[C@H](CCc1ccc(O)c(OC2CCCC2)c1)C[C@H](O)CCCCCCCO 2356563896 DHHOVEIWNDOJMK-FYYLOGMGSA-N 436.589 4.662 0 1 IJAF CCOc1ccc(CCNC(=O)c2c(-c3ccc(OC)cc3)noc2-c2ccoc2)cc1 774265 ONUBREUELLYVNX-UHFFFAOYSA-N 432.476 4.981 0 1 IJAF CC[C@H](C)[C@H](CO)NC(=O)c1c(C(C)(C)C)noc1-c1cc(Br)ccc1F 775646 KNAFQOHSCDPUDC-NHYWBVRUSA-N 441.341 4.678 0 1 IJAF Cc1cc(C)cc(COC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1 13736205 BKFSYSKVGGJRTB-RUZDIDTESA-N 426.516 4.869 0 1 IJAF Fc1ccc(C(OCCN2CCN(CCCc3ccco3)CC2)c2ccc(F)cc2)cc1 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4.734 0 1 IJAF CCN1C(=O)SC[C@H]1[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)/C=C/C=C/CC/C(C)=C\C(=O)O2)O1 169293295 UHBLVXMFQQHCOH-SRGWSDEVSA-N 449.613 4.592 0 1 IJAF OCc1cc([C@H](O)CNCCc2ccc(Nc3ccc4ccccc4c3)cc2)ccc1O 169351227 HCPGXIFXBIUTHG-HHHXNRCGSA-N 428.532 4.647 0 1 IJAF CCc1nn(Cc2ccc(NC(=O)c3cc4cc(F)ccc4[nH]3)cc2)c(CC)c1CC(=O)O 169703189 KJFQIMRSZAOSGY-UHFFFAOYSA-N 448.498 4.556 0 1 IJAF C[C@@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4C[C@@H](O)[C@]3(C)[C@@H]1[C@H]2C 257389062 BQNMOLSYHYSCMS-BDWKMBRLSA-N 432.645 4.765 0 1 IJAF endogenous,in-man O=C(O)c1cc(Br)cc2nc(-c3csc(-c4ncccc4Cl)n3)[nH]c12 587017337 JZRIOKCJAZIYGB-UHFFFAOYSA-N 435.690 4.863 0 1 IJAF CN(C)C(=O)c1ccc2nc(-c3cccc(Nc4nc(-c5ccccn5)cs4)c3)[nH]c2c1 587021222 LCRNOWPFWUZMFM-UHFFFAOYSA-N 440.532 5.194 0 1 IJAF COc1cc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c2cc1OC 587026392 LEOFRFXDOYTLJH-MNEFBYGVSA-N 425.554 4.717 0 1 IJAF COc1cc2nc([C@@H](C)S/C=C3/NC(=O)c4c(sc(C)c4C)N3)[nH]c2cc1OC 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427.358 4.953 0 1 IJAF CC(C)CS(=O)(=O)c1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587847124 FZULQWQCCVWGBP-RNODOKPDSA-N 440.378 4.642 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ncccc1Br 587863616 FCIWSMAPNMICAU-UHFFFAOYSA-N 440.219 4.814 0 1 IJAF COc1ccc(-c2cccc([C@H]3N[C@@H](C(=O)O)Cc4cc(OC(F)(F)F)ccc43)c2)cc1 962628847 FZGXEZDOMKFDNO-FGZHOGPDSA-N 443.421 4.949 0 1 IJAF CN1C(=O)C[C@@H]2CN[C@](C)(C[C@@H]3CCCCCN3C(=O)OC(C)(C)C)c3cccc1c32 963033817 VEPUOXRAMAFQHA-FUMQJTLXSA-N 427.589 4.525 0 1 IJAF CCCCCC(=O)C[C@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963154613 LGUFKRIUDBJBBC-AREMUKBSSA-N 438.568 4.739 0 1 IJAF Cc1nnc(CC[C@@H](C)[C@H]2CC[C@H]3[C@H]4[C@H](CC[C@@]32C)[C@@]2(C)CC[C@@H](O)C[C@H]2C[C@H]4O)o1 1857568893 ANVSHKYKLZYEQA-YITAYXLBSA-N 430.633 4.937 0 1 IJAF COc1ccc(N(Cc2cccc(Cl)c2)C(=O)NCCCn2cncc2C)cc1OC 1857574022 MMPRKNNUVGRTMB-UHFFFAOYSA-N 442.947 4.669 0 1 IJAF CCN(CCCCNC(=O)c1cc2ccccc2[nH]1)C[C@H]1C[C@H]1c1cc(F)ccc1OC 1857605205 TZTWEGASAJHAME-TZIWHRDSSA-N 437.559 4.951 0 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COc1ccc([C@H]2Oc3cc(OCc4ccccc4)ccc3C[C@@H]2OC(C)=O)cc1OC 45384874 YSSJIFIFWCRQME-IZZNHLLZSA-N 434.488 4.891 0 1 IJAF O=C(CCCN1CCc2cc(OCc3ccccc3)ccc2[C@H](O)C1)c1ccc(F)cc1 64548539 OZBIBLBGKRCAHD-HHHXNRCGSA-N 433.523 4.959 0 1 IJAF O=C(Nc1ccc(Br)cc1F)c1cnn2c1NC(=C1CC1)C=C2C(F)F 102854700 LGECWDNOBJRGIQ-UHFFFAOYSA-N 425.208 4.616 0 1 IJAF C[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)O 137574684 MDEALKHTZSTUGC-RVRVBKPKSA-N 448.688 4.691 0 1 IJAF O=C(Nc1c(Cl)cncc1Cl)C(=O)c1cc(Cc2ccc(O)cc2)n2ccccc12 168518688 NGLYSTCXIRGOIR-UHFFFAOYSA-N 440.286 4.759 0 1 IJAF Cc1c2cc(-n3ccc(OCc4csc(C(F)(F)F)n4)cc3=O)ccc2nn1C1CC1 223420994 NLXUHCBQYUSZDV-UHFFFAOYSA-N 446.454 4.885 0 1 IJAF O=C1/C(=C/C=C/c2ccccc2)NC(=S)N1CCNc1ccnc2cc(Cl)ccc12 299833111 OCBGADJEGSPFQM-FJASIERCSA-N 434.952 4.614 0 1 IJAF CC1(C)Oc2cc(C34C[C@H]5C[C@@H](CC(C(=O)O)(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21 299863476 PBZPGEVPUVOGBK-PEICKEMYSA-N 426.553 4.730 0 1 IJAF 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CCCOc1ccc2c(n1)[C@@H](c1ccc(OC)cc1)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2 13859860 DTXFUEYWZXGNEF-KMDXXIMOSA-N 447.487 4.586 0 1 IJAF COc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccc(Cl)cc2)CCC[C@H]1CN(C)C 28092249 XVIUTJCCMYWUHN-HNNXBMFYSA-N 432.973 4.522 0 1 IJAF CS(=O)(=O)c1cc(F)cc2c1[C@H](Cc1ccc(Cl)cc1)C1=C2CC[C@@H]1CC(=O)O 28821753 XVDBPTBYOQVDDU-FZKQIMNGSA-N 434.916 4.861 0 1 IJAF COc1cc2c[n+]3c(c(Cc4ccccc4)c2cc1OC)-c1cc2c(cc1CC3)OCO2 40393433 ZVUOPGCYOBGLAP-UHFFFAOYSA-N 426.492 4.687 0 1 IJAF CCCCCCS[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 40863633 QAJHOJPCQXSPCU-UYWPOZDSSA-N 443.653 4.638 0 1 IJAF CC[C@H](C)[C@H](Nc1nc(-c2cc(F)c(Cl)cc2Cl)cs1)C(=O)NCCOC 82192498 DDDVHSNOTGXZBY-QFYYESIMSA-N 434.364 4.845 0 1 IJAF Clc1cccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)c1 84602568 WXZNLCQMGILZDR-UHFFFAOYSA-N 439.972 4.633 0 1 IJAF C[C@H](O)c1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12 84672374 AFRWXKHLYPWETA-INIZCTEOSA-N 425.960 4.837 0 1 IJAF Cn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2c3ccccc3nc-2c1O 100705125 FRRBSGRKVHUURS-UHFFFAOYSA-N 432.427 4.528 0 1 IJAF COc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)c(N)c1 169695500 BADDLPDXFCFUNQ-VXKWHMMOSA-N 448.544 4.504 0 1 IJAF CN(c1nc2cc(F)ccc2s1)[C@@H]1CCc2c(CC(=O)O)c3ccc(F)cc3n2C1 203541118 SPLJYQXMDBHPAE-CQSZACIVSA-N 427.476 4.608 0 1 IJAF COC(=O)Nc1nc2ccc(C(=O)c3ccccc3C(=O)Nc3cccc(C)c3)cc2[nH]1 230586049 QOIMAHSEQYNBEA-UHFFFAOYSA-N 428.448 4.533 0 1 IJAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3)CC2)CC1)c1cccs1 253634275 MBJIMEPOUWVXCI-KESTWPANSA-N 432.033 4.902 0 1 IJAF CCOC(=O)NCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 261109221 HTMXEXWJBFVUFS-GTQWZYRESA-N 435.649 4.749 0 1 IJAF CSc1ccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586962781 ZIBWJYKSUIZSAL-JHVJFLLYSA-N 427.595 4.979 0 1 IJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)C[C@@H]1CN(Cc2ccccc2)C[C@H]1C3 586988199 MTHKIPKRYIVIHK-RTBURBONSA-N 432.523 4.999 0 1 IJAF 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O=C(O)c1ccnc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)c1 587585213 BQWHWMSNAXDIEM-RCZVLFRGSA-N 439.423 4.855 0 1 IJAF CCOC(=O)C[C@]1(CCc2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599715 ZDWDWFSVTCYHBM-BVAGGSTKSA-N 432.472 4.679 0 1 IJAF Cc1nn(C(=O)OC(C)(C)C)c(C)c1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587759661 UXJYHUFWURNVPB-YPMLDQLKSA-N 438.341 4.808 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC3(CCN(C)CC3)Oc3ccccc32)N1 587769648 YUMQTTHPXJTYLB-CMJOXMDJSA-N 445.376 4.613 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(N1)[C@H]1CC[C@H]2CN(Cc2ccccc2)C1 587772505 HTVHVUSXTRANPN-MNEFBYGVSA-N 429.377 4.860 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cc(F)ccc1Br 587868017 HQIVMCVONVIQRM-UHFFFAOYSA-N 444.182 4.563 0 1 IJAF COc1cc(O)cc(-c2cccc(-c3nc4cc(I)cnc4[nH]3)c2)c1 587933313 XZEJQRFTGOYZFV-UHFFFAOYSA-N 443.244 4.611 0 1 IJAF CN1CCC(C(=O)Nc2cccc(Nc3ncc(F)c(Nc4ccc(F)cc4)n3)c2)CC1 653753145 HCYJZHFDACGFQX-UHFFFAOYSA-N 438.482 4.522 0 1 IJAF Cc1cc(C)n2nc(-c3ccc(CCCF)cc3)c(CC(=O)N(C)Cc3cccnc3)c2n1 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CC1(C)O[C@]23CC[C@]4(C[C@@H]2C1(C)C)[C@@H]1Cc2ccc(O)c5c2[C@@]4(CCN1CC1CC1)[C@@H]3O5 169373347 MFRSJMQUIFQWSF-JTOITFDGSA-N 435.608 4.805 0 1 IJAF COc1ccc2[nH]cc(CCn3cc(NC(=O)c4ncoc4-c4ccccc4)cn3)c2c1 203414930 OTDZDWGWQMMATH-UHFFFAOYSA-N 427.464 4.523 0 1 IJAF CC(C)Oc1ccc(-c2n[nH]c3cc(NC(=O)N[C@H](C)c4ccc(F)cc4)ncc23)cn1 219755037 WVIRPSRYKKPUFR-CQSZACIVSA-N 434.475 4.829 0 1 IJAF CN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@]5(C)CO[C@H](C)N(C)[C@H]5CC[C@@]45C[C@@]35CC[C@]12C 255284626 YKTMROCWPCFGFP-IDSKZQQASA-N 444.704 4.661 0 1 IJAF COc1ccc(-c2nc3cccc(C)n3c2Nc2cc(OC)c(OC)c(OC)c2)cc1O 473135376 OMTPNWZBKUCIBY-UHFFFAOYSA-N 435.480 4.793 0 1 IJAF COc1ccc(-c2nnc(-c3ccc4nc(-c5cc(N)nc6ccccc56)[nH]c4c3)o2)cc1 587253436 IHGUTCPHOQYWBV-UHFFFAOYSA-N 434.459 5.086 0 1 IJAF CN1CCN(c2ccc([C@@]3(C)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)cc2)CC1 587343948 LRVDGCHMDJHTTF-XNMGPUDCSA-N 446.522 4.557 0 1 IJAF CCOC(=O)[C@@]1(CCc2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587348824 OJBJIORQQTZXOS-OZXSUGGESA-N 434.463 4.825 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1ccc4cccnc4c1OC(=O)c1ccccc1)[C@@H](C2)C3=O 587437129 XBSMCCYRBJTKQJ-NBGIEHNGSA-N 437.451 4.951 0 1 IJAF C[C@@H](NC(=O)OC(C)(C)C)[C@]1(C2CCOCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587510988 MLZVXHTXMXZXMZ-CPJLOUKISA-N 429.557 4.609 0 1 IJAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587512905 GLINTHOENGHVAP-RBJSKKJNSA-N 447.575 4.745 0 1 IJAF CC(C)(C)OC(=O)NC[C@@H](Cc1ccncc1)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587514154 VRQWYWQSIHTLPY-XXBNENTESA-N 436.552 4.678 0 1 IJAF CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1[C@]1(CC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587590469 YRQYPVQROKMKTO-KTYKWIDISA-N 437.492 4.655 0 1 IJAF CC(C)C(=O)Nc1ccc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1 587656805 PRUWPEJHTIPYHS-UHFFFAOYSA-N 447.441 4.625 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccn3c(Br)cnc23)N1 587677415 ACEJZGUWYFGLJO-XXFAHNHDSA-N 439.126 4.622 0 1 IJAF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(Br)c1O 587681973 YVEIVCQPFXYOOO-ZKANADHPSA-N 445.126 4.689 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cc(C(=O)O)ccn3)cc2)N1 587773957 SSFPSMOIJUAXSD-LAJNKCICSA-N 441.300 4.972 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3cncc(C(=O)O)c3)cc2)N1 587775662 SXJBXDUPDJOKQY-LAJNKCICSA-N 441.300 4.972 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCc3[nH]nc(Nc4ccccc4)c32)N1 587792903 IKMRFDASRWTCLF-DMZKTXOQSA-N 441.348 5.169 0 1 IJAF CCOC(=O)[C@]1(c2ccc3c(c2)CCCC3)N[C@@H](C)Cc2cc(Br)c(F)cc21 587798921 PXWUAMRXHOZFFC-LFVRLGFBSA-N 446.360 4.808 0 1 IJAF CCOC(=O)[C@@]1(c2ccc3c(c2)CCCC3)N[C@@H](C)Cc2cc(Br)c(F)cc21 587798922 PXWUAMRXHOZFFC-PSLXWICFSA-N 446.360 4.808 0 1 IJAF CC[C@]1(c2cc3ccc(O)cc3oc2=O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587840337 INLXVNWNQAWXRC-MQJDWESPSA-N 432.289 4.588 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)COc1ccc(C)cc1Br 587869220 CYCWTLHXSVTSAK-UHFFFAOYSA-N 433.277 4.878 0 1 IJAF CCCCOc1ccc(OCCCC)n1-c1nn(-c2ncccn2)cc1Br 587941224 SOGPGBQCKOOPCX-UHFFFAOYSA-N 434.338 4.573 0 1 IJAF Cn1c(=O)n(-c2cccc(C(F)(F)F)c2)c2c3cc(-c4ccc(O)nc4)ccc3ncc21 653854363 AJBWONSHLBMABY-UHFFFAOYSA-N 436.393 4.664 0 1 IJAF C[C@]1(c2cn(Cc3ccc(Cl)nc3)c3ccccc23)N[C@H](C(=O)O)Cc2cccc(F)c21 962904896 CHUWHHXLNSGDTI-NBGIEHNGSA-N 449.913 4.740 0 1 IJAF COC(=O)c1cc([C@]2(C3CC3)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c[nH]1 963833329 VMCKDLKJMNSBRW-MHZLTWQESA-N 441.531 4.661 0 1 IJAF COC(=O)c1ccc(Sc2ccccc2-c2cn(-c3cc(OC)ccc3OC)nn2)cc1 1857547114 YFCWAVXQDQOYNP-UHFFFAOYSA-N 447.516 4.889 0 1 IJAF C[C@@H](Oc1cncc(-c2cnc(N3CCNCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl 1857648342 MJYXDTOAUVOSSR-CYBMUJFWSA-N 448.329 4.534 0 1 IJAF CC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@H](c1ccc(O)cc1)[C@@H](O)C3=O 2356493308 NUBHOIPWYZSJCA-PPJWLVRDSA-N 436.504 4.858 0 1 IJAF C[C@H](C=C[C@@H](C)C(C)(C)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356658253 MDEALKHTZSTUGC-FQDYEDRZSA-N 448.688 4.691 0 1 IJAF CC1=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@@]32C(=O)CC[C@@H]2OC(C)(C)O[C@@H]2CC1 2356711174 LSWAGZSQKSSVQE-KQCNQVHPSA-N 443.628 4.955 0 1 IJAF CCN(CC)CC[C@@H](c1ccc(N(C)C)cc1)c1c(OC)cc(OC)c2ccc(=O)oc12 13659958 JBCNNTTYIKOGES-FQEVSTJZSA-N 438.568 4.740 0 3 IJAF COC(=O)[C@H]1[C@H]2[C@@H]3[C@H](c4ccc(C)cc4)Nc4ccccc4[C@@H]3N(C(=O)OC(C)(C)C)[C@@H]12 206035654 LNAZEZJAKGGTBF-NURQPWONSA-N 434.536 4.857 0 3 IJAF COc1cc(CCC[C@@H](O)COc2cccc3c2[C@]2(O)CCCCC[C@H]32)cc(OC)c1 5847444 JDKJYJAISDYKKQ-RTGAMMJTSA-N 426.553 4.715 0 1 IJAF Cc1c(Cl)cccc1NC(=O)Cn1c(=O)cc(C)c2c(C)nn(-c3cccc(F)c3)c21 8604650 KOPKEIFESGCOLH-UHFFFAOYSA-N 438.890 4.544 0 1 IJAF CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CO)COP(=O)(O)O 13540317 PALVOIADDFXQGT-KKFOGOCZSA-N 434.510 4.813 0 1 IJAF endogenous,in-man CC(C)C[C@H](C(=O)O)[C@H](C)[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O 29051622 MPKPCOHOSLKQSB-FASAQXTFSA-N 441.355 4.865 0 1 IJAF N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccccc2)C1 29389549 CZEMMCCUTSUYFU-ZWKOTPCHSA-N 430.392 4.899 0 1 IJAF COc1c(C)c(C[C@@H](C)OC(C)=O)c2[nH]c3ccc(Br)cc3c2c1OC(C)=O 38300248 CGPQOTRFSNPERF-SNVBAGLBSA-N 448.313 4.820 0 1 IJAF COc1ccc(NC(=O)Nc2cccc(C(C)=O)c2)cc1-c1c(Br)cnn1C 38335338 RZKKRHPYWSDEPC-UHFFFAOYSA-N 443.301 4.705 0 1 IJAF NC[C@H](NC(=O)c1cc(-c2cccnc2)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1 40405080 UBUQHYCGGSQUBW-NRFANRHFSA-N 439.544 4.783 0 1 IJAF C[C@@H](C(=O)O)C12CCC(c3ccc(C4=Nc5c(N)ncnc5OC4(C)C)cc3)(CC1)CC2 40914104 SDCTVTHMLSAULR-OJTBMHAESA-N 434.540 4.663 0 1 IJAF CCOC(=O)NCC(=O)Nc1cccc(-c2cccc(-c3nc4cccc(C)c4[nH]3)c2)c1 45230299 WEKKCRQIALHBDH-UHFFFAOYSA-N 428.492 4.890 0 1 IJAF COc1ccc(CCNc2cc(Oc3ccccc3OC)ncn2)cc1Br 82067423 LMKBYLQRECJNDD-UHFFFAOYSA-N 430.302 4.703 0 1 IJAF O=c1c(NCC2CCCCC2)c2n(c(=O)n1CC1CCCCC1)[C@H](c1ccccc1)CN2 82209471 IMYFNUIWGNPYAH-QFIPXVFZSA-N 436.600 4.597 0 1 IJAF COc1ccc(CNc2ncc3c(-c4ccccc4)nn(CC4CCC(N)CC4)c3n2)cc1 84709285 RQLIPWFEJMTOJH-UHFFFAOYSA-N 442.567 4.632 0 1 IJAF N[C@H]1CCC[C@@H](c2ccncc2CC(=O)c2ccc(F)c(-c3cc(F)ccc3F)n2)C1 96177722 FJFNIIWXTZIDCP-PBHICJAKSA-N 425.454 4.971 0 1 IJAF CSc1ccc(Cc2sc(NC(C)=O)nc2CCc2ccc(NC(=N)N)cc2)cc1 96258720 QZWCQFQXWRKWTD-UHFFFAOYSA-N 439.610 4.505 0 1 IJAF CN(C)c1ccc(-c2nnc(-n3c(/C=C/c4ccccc4)nc4ccccc4c3=O)o2)cc1 103278746 ZAZFFWVBDWVXOP-SFQUDFHCSA-N 435.487 4.672 0 1 IJAF Cn1nc(-c2cnc3ccc(C(F)(F)F)cn23)c2ccc(C(=O)N3CCCCCC3)cc21 115948911 QJVANQWLCDXXMG-UHFFFAOYSA-N 441.457 4.923 0 1 IJAF CCc1nn(-c2ccccc2)c2nc(-c3ccc(N4C[C@H](C)N[C@@H](C)C4)cc3)cc(OC)c12 165012678 DTHATVXQAZKDKM-OALUTQOASA-N 441.579 4.845 0 1 IJAF Cn1c2c(c3ccccc31)CCC(=O)N(c1cccc(F)c1)[C@@H]2C(=O)NC1CCCCC1 299825853 KTUOGUUMDAIHHL-VWLOTQADSA-N 433.527 4.787 0 1 IJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(CCc3cccc(O)c3)[nH]c2c1 586896766 XQBRADCKQCZMKC-UHFFFAOYSA-N 427.913 4.508 0 1 IJAF O=S(=O)(c1ccc(Cl)c(-c2nc3ccc(SC(F)(F)F)cc3[nH]2)c1)N1CCC1 586955317 GGSSFNNRWLDDLG-UHFFFAOYSA-N 447.891 4.890 0 1 IJAF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3cc(Cl)ncc3[nH]2)c1C=O 586968880 XFQDEUSRLDAWCY-UHFFFAOYSA-N 432.336 4.923 0 1 IJAF CCOc1ccccc1[C@](N)(c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)C(F)(F)F 587091102 BJDURUCKNDBLQK-QHCPKHFHSA-N 439.437 4.957 0 1 IJAF CC[C@@H](c1nc2cc(Cl)c(Cl)cc2[nH]1)n1cc(I)c(C)n1 587186453 WYGKYVCFLZDRJB-ZDUSSCGKSA-N 435.096 4.979 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3c(C(F)(F)F)cccc32)[C@@H]1c1ccc(F)cc1 587329507 LIOHZAGKICLMPS-XMSQKQJNSA-N 443.352 4.757 0 1 IJAF CC(C)(C)OC(=O)N1CC2(C1)CC1(C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338903 OTSLFTAWRGFIBK-FQEVSTJZSA-N 439.483 4.660 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(Oc3ncc(Br)cn3)c1)O2 587372785 RGIXWNHLTKIMPC-SFHVURJKSA-N 426.270 4.629 0 1 IJAF COc1cc2c3c(c1)O[C@]1(CCN(C(=O)OC(C)(C)C)CC[C@@H]1c1ccccc1)[C@@H](C2)C3=O 587434576 AXAGGGCTRDWOSC-BUEREQSYSA-N 449.547 4.996 0 1 IJAF COc1cc2c3c(c1)O[C@](C)(c1cccc(OCc4cn5ccccc5n4)c1)[C@@H](C2)C3=O 587437278 XDXXWBFHUXLMNM-HFZDXXHNSA-N 426.472 4.585 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c2ccnc-2[nH]cc1C(F)(F)F 587552746 BYYRFNBRDQFXPX-YLJYHZDGSA-N 426.350 4.942 0 1 IJAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1nnc(-c2ccccc2)n1C1CC1 587657425 WLRVRSDRDNCAGV-UHFFFAOYSA-N 441.441 4.924 0 1 IJAF CCN(CC)c1ccc(-c2nn(Cc3ccc(F)cc3F)c(=O)c3ccccc23)c(O)c1 587667835 UXGRZMDQORUWNX-UHFFFAOYSA-N 435.474 4.942 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn3cccc(Br)c3n2)N1 587680393 ITCCRAOMMNOMKQ-FVMDXXJSSA-N 439.126 4.622 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Br)cc3[nH]ncc23)N1 587686121 SJFMCQLVWSPMCL-WNWIJWBNSA-N 439.126 4.851 0 1 IJAF Cc1c([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)nnn1-c1ccc(Cl)cc1 587694023 GAMFKUQDDWRTHR-YBTHPKLGSA-N 449.755 4.928 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](Cc2ccc(Cl)c(Cl)c2)(C(=O)O)N1 587699342 WZNCBBOOGXUMMQ-YYSFKGJASA-N 447.131 4.952 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccn2-c2ccccc2C(=O)O)N1 587754855 NHTDUJRNDQDPRI-YUNKPMOVSA-N 429.289 4.701 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCN(C(=O)c3ccccc3)CC2)N1 587766155 FUBPYCAZPDVFJH-NYHFZMIOSA-N 431.349 4.644 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(c2ccc(Cl)s2)N1 587849321 SKEXKVAVVGWHRN-XYZCENFISA-N 432.742 4.946 0 1 IJAF CCCCCC(=O)C[C@]1(C)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962625412 HRDCVWXXRLWUCN-SQJMNOBHSA-N 445.556 4.890 0 1 IJAF O=C(c1ccccc1)c1ccc([C@@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962675537 XCROHUFVLKOMQI-UFHPHHKVSA-N 436.511 4.654 0 1 IJAF Cc1ccc([C@]2(c3ccccc3CN3CCCC3)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962907607 HXSUPWJWSWJUPG-LBNVMWSVSA-N 444.550 4.621 0 1 IJAF C[C@]1(CCC(=O)c2ccc(Cl)cc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962996664 QDJXXYFMIQSQSZ-MGPUTAFESA-N 428.262 4.749 0 1 IJAF CN1C(=O)C[C@@H]2CN[C@@H](c3ccc(-c4ccccc4C4OCCO4)cc3)c3cccc1c32 963031706 RHGMVHHLEBYWAG-BCHFMIIMSA-N 426.516 4.542 0 1 IJAF COc1ccc2c(c1OC)[C@]1(CS[C@H](C(C)(C)C)C1)N(C(=O)c1ccccc1N)CC2 963145803 VTUGKEHZGFSYQF-CPJSRVTESA-N 440.609 4.731 0 1 IJAF Oc1ccc2c(c1)[C@@](c1cccc(C3OCCO3)c1)(c1cccc(C(F)(F)F)c1)NCC2 963330195 VTOXHOLQAFQXIN-XMMPIXPASA-N 441.449 4.894 0 1 IJAF Cc1ccccc1Cn1cccc1/C=C1\CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C1=O)[C@@H]34 1857640188 VBMUFVSIASVPEZ-YIUPWUDXSA-N 429.608 4.723 0 1 IJAF COc1ccccc1CN[C@@H]1CC(C)(C)[C@@H]2C[C@](C)(O)CC[C@]21CCC(=O)N1CCCC1 2356829299 IWVQJGQIGVNUGU-UOOXCUFBSA-N 442.644 4.523 0 1 IJAF Cc1cc(OCc2cc(C(=O)N3CCC(Oc4cccnc4)CC3)no2)cc(C)c1Cl 12305298 HLWONCQJHUCTGP-UHFFFAOYSA-N 441.915 4.602 0 3 IJAF CC1(C)C[C@H](N(Cc2ccccc2)C(=O)NCc2ccccc2)c2cc(C(N)=O)ccc2O1 758427 UUHOMVCXOOZTFI-QHCPKHFHSA-N 443.547 4.800 0 1 IJAF COc1ccc(CNc2ccc(-c3c(N)nc(N)nc3COCc3ccccc3)cc2)cc1 13686013 MOYAAQYNFRRWSY-UHFFFAOYSA-N 441.535 4.646 0 1 IJAF O=C(O)COc1cccc(C[C@H](C(=O)O)c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1 13834140 LNSBNRILSBSSIU-NRFANRHFSA-N 443.455 4.883 0 1 IJAF Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)[C@@H]3C[C@H]3CN(C)C)sc2c1 26283121 SOGUXRRGKRATRL-LSDHHAIUSA-N 442.972 4.647 0 1 IJAF CN(C(=O)CNC(=O)c1ccccc1)c1ccc(Cl)cc1C(=O)c1ccccc1Cl 26644965 IVIVDMNECPFHTJ-UHFFFAOYSA-N 441.314 4.617 0 1 IJAF CN1CCN(Cc2cc3cc(NC(=O)/C=C/c4ccc(Cl)cc4)ccc3s2)CC1 45202707 FXNRNAWSBDUQQM-RUDMXATFSA-N 425.985 4.954 0 1 IJAF Cc1cc(=O)oc2c(CSC(=O)[C@@]34CC[C@@](C)(C(=O)O3)C4(C)C)c(OC(C)C)ccc12 49802779 DJFHTZGORKEJNC-BJKOFHAPSA-N 444.549 4.770 0 1 IJAF CCN(CCCCCN1CC[C@@H]2CCCC[C@@H]2C1)S(=O)(=O)c1cccc2cccnc12 73170189 NFWYKNZYWPLWFU-JTHBVZDNSA-N 443.657 4.928 0 1 IJAF COc1cc2nc(NC[C@@H]3CCCO3)nc(NCc3ccccc3Cl)c2cc1OC 82132153 VUTYERMMDJLSJI-HNNXBMFYSA-N 428.920 4.503 0 1 IJAF COc1cc(OC)c(C23CC4CC(CC(C4)C2)C3)cc1C(=O)NCCc1ccc(O)cc1 103234453 URTMLGDFZCLNEJ-UHFFFAOYSA-N 435.564 4.850 0 1 IJAF Cc1ccc([C@H]2CN(C(=O)c3cc(-c4ccc(F)cc4)on3)[C@@H](CC(C)C)C(=O)N2)cc1 103265408 ZXONVEGQTJNYGM-YADHBBJMSA-N 435.499 4.517 0 1 IJAF Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(-c3snnc3C(C)C)c2)nc1 114293488 QGKWEGPZHJOINP-UHFFFAOYSA-N 444.564 4.727 0 1 IJAF Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(Cl)nc4)cc3)nc(N(C)C)nc2c1 144478866 CTLKHRIZXUQDGT-UHFFFAOYSA-N 446.942 4.917 0 1 IJAF CCCCc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CCCC2CCN(C)CC2)cc1 149994122 GMNBTYGGCFCEHH-UHFFFAOYSA-N 446.661 4.536 0 1 IJAF COc1ccnc(OC)c1[C@@H]1C[C@H](C)C(=O)N1Cc1cccc(-c2nc(Cl)cs2)c1 167575610 APJABJVOEWIGOA-BBRMVZONSA-N 443.956 4.985 0 1 IJAF O=C(OC/C=C/c1ccccc1)C1=CN=C[C@H](C(=O)O)[C@@H]1c1cccc(C(F)(F)F)c1 169727743 FHGMZOZZGGTLBA-OUXAZZEQSA-N 429.394 4.715 0 1 IJAF COc1ccc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c2c1 586956702 SLPKKBCYDUEKER-UHFFFAOYSA-N 439.924 4.643 0 1 IJAF COc1ccc(-c2nnc(-c3ccc4nc([C@@H](C)Sc5ncccn5)[nH]c4c3)o2)cc1 586964186 XUFJKBYHOMZSOM-CYBMUJFWSA-N 430.493 4.932 0 1 IJAF CC(C)(C)OC(=O)N1C[C@H]2Cc3nc4ccc(O)c5c4c(c3[C@H]2C1)-c1ccccc1C5=O 586988486 SLWSFZLWJSBRPD-CJNGLKHVSA-N 428.488 4.658 0 1 IJAF COC(=O)c1cccc2nc(C[C@@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)[nH]c12 587072623 ZOUDFKLRMKHOIU-QGZVFWFLSA-N 429.904 4.811 0 1 IJAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2cc(Cl)cc(F)c2[nH]1 587108492 RJRBUEUZGMBJMX-CQSZACIVSA-N 447.841 4.900 0 1 IJAF COc1ccc(-c2nnc(-c3ccc4nc(/C=C\C(=O)Nc5ccccc5)[nH]c4c3)o2)cc1 587245355 WGTLPYFFUJLGIG-YPKPFQOOSA-N 437.459 4.940 0 1 IJAF 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425.536 4.520 0 1 IJAF C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C)C(=O)O 118924832 IPDDUDDXZPWYCG-RHLUEDEESA-N 448.644 4.683 0 1 IJAF C[C@H]1[C@@]2(O)[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 118932928 SYYHBUHOUUETMI-WKNBSEOUSA-N 430.629 4.829 0 1 IJAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCc4ccccn4)cc3)oc2c1 139384568 IDNRBRQVDNZVDJ-MRXNPFEDSA-N 426.476 4.719 0 1 IJAF OCc1cc([C@@H](O)CNCCc2ccc(Nc3cccc4ccccc34)cc2)ccc1O 169351228 CLTBGAMZCOOWSZ-MHZLTWQESA-N 428.532 4.647 0 1 IJAF CC[C@@H](O)CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1 169711157 LKMYYERAFNDIAS-BAGYTPMASA-N 426.601 4.838 0 1 IJAF CCN(CCCCN1CC[C@H]2CCCC[C@H]2C1)S(=O)(=O)c1cccc2cccnc12 254100316 AWWHYCGNIZANRQ-IRLDBZIGSA-N 429.630 4.538 0 1 IJAF COc1ccc(-c2c(CO)n(Cc3cccc(OC(F)(F)F)c3)c3ncccc23)cn1 299822595 RRHHJYRJNQVUOX-UHFFFAOYSA-N 429.398 4.546 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc(C)cc(C)c3[nH]2)c1 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4.803 0 1 IJAF CC(C)(C)OC(=O)NC1([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CCCC1 587575481 CAHWVAUUVNRFMK-WIYYLYMNSA-N 425.481 4.560 0 1 IJAF CCOC(=O)c1cc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)nc1C 587768617 LHQLWPWLXKLWJB-WIUDPPPLSA-N 435.337 4.574 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H]3CC[C@H]2CN3C(=O)OC(C)(C)C)N1 587772128 VFGNLYSGRSMNIL-IPSQOMKASA-N 439.369 4.737 0 1 IJAF COc1cc(SC)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587841923 COYLNWHQWVOWOW-OVWNDWIMSA-N 426.351 4.951 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(c2ccc(Cl)s2)N1 587849320 SKEXKVAVVGWHRN-XLFHBGCDSA-N 432.742 4.946 0 1 IJAF COc1ccc(-c2cc(C(=O)n3nc(-c4ccccc4C(F)(F)F)cc3OC)n[nH]2)cc1 587863032 BFNMOQRROBLFDQ-UHFFFAOYSA-N 442.397 4.665 0 1 IJAF CC[C@H](c1ccc(OC)cc1OC)[C@]1(CC)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963237792 USUZVYFVCSKSJH-WIOYSNFSSA-N 434.536 4.650 0 1 IJAF COC1=C(C)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)CCCC(C)C)CCC[C@@H]3[C@H]2[C@@H]1C 2356551913 XFGYKLMUIFUYFX-ZTPQHHQPSA-N 445.600 4.656 0 1 IJAF CCOC(=O)[C@]12Cc3cc(C)ccc3[C@H]1N(Cc1ccccc1)C(=O)c1cc(OC)ccc12 95567682 BGCUTGOJSQFHGY-NAKRPHOHSA-N 441.527 4.758 0 3 IJAF COc1ccccc1CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(F)cc1Cl 767854 BRFQVJTYEAJVKI-FYYLOGMGSA-N 438.886 4.896 0 1 IJAF CCOc1ccc(-c2onc(-c3ccc(F)cc3)c2C(=O)N[C@@H](CO)[C@H](C)CC)cc1 773508 FSUBXDMHNCNTKS-QRWLVFNGSA-N 426.488 4.683 0 1 IJAF Cc1cc(=O)c(Oc2ccc(Br)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1 13581196 IFAPESKQRSIUFT-UHFFFAOYSA-N 435.295 4.574 0 1 IJAF Cc1nc(Cn2cc(C)c3ccc(C(=O)Nc4c(Cl)c[n+]([O-])cc4Cl)cc32)cs1 13589732 SKFXNUMASAKKIC-UHFFFAOYSA-N 447.347 4.955 0 1 IJAF CC(C)OC[C@@H](O)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 28527232 KEUKMNZDHGINNL-QHCPKHFHSA-N 437.559 4.848 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@H]4[C@H](CC[C@@]32C)[C@@]2(C)CC[C@H](O)CC2=C[C@@H]4O)O[C@]12CC[C@@H](C)CO2 73162659 TWZIEWLIAZSJHV-ZCDINQKLSA-N 430.629 4.685 0 1 IJAF O=C(O)c1cccc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)c1 82151480 YBNHIXIOLBFOOE-UHFFFAOYSA-N 443.425 4.908 0 1 IJAF Cc1ccc(-n2nc(C)c3cc(CNCc4cccc(C(F)(F)F)c4)c(=O)[nH]c32)cc1 169336048 DJEHLSWYFJUKDY-UHFFFAOYSA-N 426.442 4.639 0 1 IJAF Cn1nccc1C(=O)NCc1cnc(Oc2ccc3c(c2)CC[C@H](c2ccccc2)O3)s1 169710557 IWPMZJDSFIYDMV-OAQYLSRUSA-N 446.532 4.665 0 1 IJAF COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC[C@@H](N4CCC[C@H]4C(=O)O)CC3)cc12 226077486 DLCUICWSDXPPLF-VGSWGCGISA-N 435.499 4.863 0 1 IJAF COc1cc2c(cc1OC)-c1cc(=Nc3c(C)cc(C)cc3C)n(C(C)C)c(=O)n1CC2 253733852 ZVGPHEIZESYWTE-UHFFFAOYSA-N 433.552 4.629 0 1 IJAF CCCCCC(=O)N1C[C@H](n2cc(-c3ccc(F)cc3)nn2)[C@H](O)C[C@H]1c1ccccc1 254048466 YHHDQFXDFSRTRW-KMDXXIMOSA-N 436.531 4.540 0 1 IJAF O=C(O)/C=C/c1ccccc1-c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 586881359 WYJPRYHYZOHHKU-AATRIKPKSA-N 427.176 4.989 0 1 IJAF FC(F)(F)Oc1cccc2nc(CCn3ncc4cc(Br)ccc43)[nH]c12 587003176 QUIQRPMOPCBQAL-UHFFFAOYSA-N 425.208 4.816 0 1 IJAF CCOC(=O)c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c2c1 587024501 AVDPPZNJAWPBFG-DQLDELGASA-N 437.565 4.876 0 1 IJAF FC(F)(F)c1c(Br)ccc2nc(CSc3nnc(S)s3)[nH]c12 587024659 DKOJNOLJUPVZDK-UHFFFAOYSA-N 427.296 4.777 0 1 IJAF COc1ccc(NS(=O)(=O)c2ccc3nc(CCc4ccccc4Cl)[nH]c3c2)cc1 587058127 DLMKWSTVHHURIY-UHFFFAOYSA-N 441.940 4.811 0 1 IJAF CCOC(=O)Cc1ccc2[nH]c(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc2c1 587092103 RKIJAKJUUDCEHF-UHFFFAOYSA-N 447.335 4.690 0 1 IJAF Fc1cccc(Cn2nnc(-c3nc4cc(Br)c(F)c(F)c4[nH]3)c2Cl)c1 587162134 TVRFPHRZMCBYQZ-UHFFFAOYSA-N 442.626 4.703 0 1 IJAF O=C(O)c1ccc(OC[C@]2(C3CC3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587345114 DVUSYIIWKWWZDR-ZEQKJWHPSA-N 448.446 4.816 0 1 IJAF COc1ccc(-c2nc3scc(C)n3c2[C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587452498 NPLJCCLWPKEJOI-UZUQRXQVSA-N 432.501 4.877 0 1 IJAF CC(C)OC(=O)N1CCC(n2cc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cn2)CC1 587517161 ICXVFRIGLVTANE-QHCPKHFHSA-N 437.540 4.650 0 1 IJAF CCOc1ccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1CN1CCOCC1 587518803 QBXQFMIJKLTOTC-HHHXNRCGSA-N 435.564 4.677 0 1 IJAF CC(C)(C)OC(=O)N1CCC[C@@H]1C[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587583268 RDELENNASJZEMW-BXEPQMNJSA-N 439.508 4.902 0 1 IJAF COCCOCCCc1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587597192 QAUWESRRXDLHBP-OZXSUGGESA-N 434.488 4.691 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(F)(F)F)(c2cccs2)N1 587705857 NTPBROUWSINLSL-ABKXIKBNSA-N 436.268 4.949 0 1 IJAF Cc1ccc(Cn2cc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)ccc2=O)cc1 587773568 KCUNTMYAIYIVDZ-CMJOXMDJSA-N 441.344 4.730 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1NC(=O)c1ccccc12 587794982 PTFNIXYTBOGKFA-ZLOXQWCVSA-N 437.312 4.980 0 1 IJAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@]2(CCc3c(Cl)cc(F)cc32)N1 962926923 OFJKNLXLSCLHNN-UPVQGACJSA-N 439.870 4.766 0 1 IJAF CN(C)C(=O)c1ccc2c(c1)[C@H](c1cc(Cl)ccc1OCc1ccccc1F)NCC2 962932594 SCUHCOICIHLQIH-XMMPIXPASA-N 438.930 4.995 0 1 IJAF Cc1ccncc1[C@]1(c2ccc(Cl)cc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962965502 LFKBAYBOBDDDHW-AVRDEDQJSA-N 449.284 4.866 0 1 IJAF CCCC[C@H](CC)COc1cc(C=O)c(OC)cc1[C@H]1NCCc2nc3ccccn3c21 962996855 PPFBEQSNUQBKTE-AVRWGWEMSA-N 435.568 4.986 0 1 IJAF COc1cc([C@H]2NCCc3c(Cl)cc(Cl)cc32)ccc1OCC(=O)NC1CCCC1 963121542 MUTJOEAHWIENNO-HSZRJFAPSA-N 449.378 4.675 0 1 IJAF CCOC(=O)c1ncccc1[C@H]1NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963816453 BFCVRCBAYBKJAS-HSZRJFAPSA-N 427.504 4.554 0 1 IJAF CCCCOC(=O)C[C@](C)(N[S@](=O)C(C)(C)C)c1cc(Br)ccc1F 1772612772 VBVGWYOJHMPSDI-AVRWGWEMSA-N 436.387 4.589 0 1 IJAF COCCOc1cccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)c1 1911576465 ULTHNPFNYDDLIX-UHFFFAOYSA-N 440.975 4.744 0 1 IJAF CCN(CC)C(=O)c1cccc(-c2csc([C@H](NC(C)=O)c3cccc(OC)c3)n2)c1 61925979 HCJNLXWAGJQZKJ-JOCHJYFZSA-N 437.565 4.526 0 3 IJAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCC(C)(C)CO)cc1 4077687 GFXINYQXJMPMOA-IRLDBZIGSA-N 428.960 4.690 0 1 IJAF O=C(O)c1ccccc1Sc1ccc(/C=C2/NC(=S)N(c3ccccc3)C2=O)s1 17261506 FETMPINLOFOKOW-FOWTUZBSSA-N 438.555 4.860 0 1 IJAF O=C(O)c1nnc2c3c(-c4ccccc4)c(-c4ccccc4)nnc3nn2c1-c1ccccc1 28376248 FEMLZXPNTFAGEV-UHFFFAOYSA-N 444.454 4.767 0 1 IJAF Cc1cc(C(=O)NCc2cccnc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1 29042936 FLWXUNGUNWWZCD-UHFFFAOYSA-N 446.938 4.797 0 1 IJAF Cc1ccc(N2CCN(CCOc3ccc4c(=O)cc(-c5ccccc5)oc4c3)CC2)cc1 66073758 XOLAWDXALDIXBN-UHFFFAOYSA-N 440.543 4.969 0 1 IJAF COc1ccc(NC(=O)C[C@@H]2C(=O)N(CCc3ccccc3)C[C@@H]2Cc2ccccc2)cc1 72137815 GUDDUGPDVORUFR-OZXSUGGESA-N 442.559 4.584 0 1 IJAF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2ccco2)C1 82142322 GAYBRJFRBDZKFE-IAGOWNOFSA-N 448.523 4.728 0 1 IJAF Fc1cccc(CCNc2ncnc3c2nc(CCc2ccccc2)n3C[C@@H]2CCCO2)c1 82179654 CBZXMZMHYHTCTP-QFIPXVFZSA-N 445.542 4.584 0 1 IJAF NC(=S)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Br)cc2)cc1 96915587 WDNPSNKOLYFIGV-UHFFFAOYSA-N 426.261 4.955 0 1 IJAF CCNc1nc2cc(OC)c(Cl)cc2nc1-c1cccc(C(=O)NCc2ccco2)c1 115765163 LTLXKZAGIDEQHZ-UHFFFAOYSA-N 436.899 4.914 0 1 IJAF Cc1cc(C)c(-c2[nH]c(C(C)C)nc2C#N)cc1C(=O)N1CC(F)(c2ccc(C#N)cc2)C1 142799696 PNKNUPFXGPLFMS-UHFFFAOYSA-N 441.510 4.881 0 1 IJAF Cc1nn(-c2ccccc2)c2[nH]c(=O)c(CN3CCc4ccc(C(F)(F)F)cc4C3)cc12 169341004 MWMNGZVHWTWXCO-UHFFFAOYSA-N 438.453 4.599 0 1 IJAF N#Cc1cc(Oc2ccc(-n3cc(C(=O)C(N)=O)c4ccccc43)cc2)ccc1C(F)(F)F 199089347 UMUCZFVIKLVONT-UHFFFAOYSA-N 449.388 4.981 0 1 IJAF C[C@@H]1CC[C@@H](C)N1c1cccc(Nc2cc(-c3cccc(C(=O)O)c3)nn3ccnc23)n1 207396268 LBITZRULMKQTRG-HZPDHXFCSA-N 428.496 4.610 0 1 IJAF Fc1cncc(CNc2ccc(Cl)c(-c3ccnc4[nH]c([C@@H]5CCCNC5)cc34)n2)c1 226093120 UQPLDBJLWXVHAU-OAHLLOKOSA-N 436.922 4.892 0 1 IJAF CCN(CC)CCOc1ccc(Nc2ncc3ccc(=O)n([C@@H]4C[C@H]5CC[C@H]4C5)c3n2)cc1 253683026 DHOSGLXAUZKCBJ-SFYKDHMMSA-N 447.583 4.617 0 1 IJAF Cc1cccc(CNc2cc(-c3ccccc3)nc(NC[C@H]3CC[C@H](C(N)=O)CC3)n2)c1 299820067 DMRQPTAFLCLOQN-XYWHTSSQSA-N 429.568 4.768 0 1 IJAF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(Br)cc2[nH]1 587113671 RTQLBPACGDYABM-QGZVFWFLSA-N 426.236 4.744 0 1 IJAF Cc1c(Br)cc2nc([C@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c2c1C 587149636 OEUQATSDXNAMQI-ZDUSSCGKSA-N 434.284 4.737 0 1 IJAF Fc1cnc(Br)c2[nH]c(/C=C/c3cccc(I)c3)nc12 587183967 MLLVYAMPQOYOEV-SNAWJCMRSA-N 444.045 4.635 0 1 IJAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2cncc(Cl)c2[nH]1 587216979 AENORUQIWHBMSX-INIZCTEOSA-N 444.919 4.701 0 1 IJAF Cc1nc(-c2cccc(C(=O)c3c(CO)oc4cc(Br)cnc34)c2)cs1 587275902 HELYZXYITHCLKL-UHFFFAOYSA-N 429.295 4.746 0 1 IJAF C[C@]1(c2cccnc2Br)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587321699 DVDDZASTQUXEGN-GHTZIAJQSA-N 428.257 4.963 0 1 IJAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@H]2C[C@H]3[C@H](C(=O)O)[C@@H]2C(=O)O)c1 587367694 ZBTXRACKXJEVMS-VVVONTASSA-N 429.428 4.643 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCC=C(NNc1ccc(F)cc1)C2 587568201 DNOZVQLWGOBBPS-RCZVLFRGSA-N 432.451 4.916 0 1 IJAF CCOC(=O)CCOc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587594343 GVHHTOMCRPQNBN-BVAGGSTKSA-N 448.471 4.601 0 1 IJAF COc1cccc([C@]2(CC(=O)C(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587723736 XLUWCZIDDZCVIG-GIPWTMENSA-N 442.275 4.599 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCc3nccn3C)cc2)N1 587756926 SYSQGLXSCDLVGL-ASSNKEHSSA-N 430.321 4.524 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCC2OCCCO2)(c2ccccc2)N1 587834770 SQLGLUYSJYWZAO-QRQCRPRQSA-N 434.349 4.909 0 1 IJAF CC[C@@]1(Cc2nc3cccc(I)c3[nH]2)CC(=O)c2ccccc2C1 587961238 QQUFMTVDPZVTLB-FQEVSTJZSA-N 430.289 4.936 0 1 IJAF COC(=O)COc1cccc([C@H](C)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)c1 653677659 FOUCSISTDLFYIQ-AWEZNQCLSA-N 434.521 4.787 0 1 IJAF CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccc(C)cc3)nc12 653746431 RWIDNXYLVQGSRW-UHFFFAOYSA-N 435.572 4.509 0 1 IJAF Cn1nc2c([C@@H]3c4ccc5c(c4CCN3C(=O)OC(C)(C)C)NCCC5)cccc2c1C=O 961774079 GEXLYVVIEYGJFR-DEOSSOPVSA-N 446.551 4.627 0 1 IJAF Cc1ccc2[nH]c(C)c([C@H]3c4scnc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)c2c1 963152047 SUFVFZXLUPIYAJ-WMZOPIPTSA-N 427.526 4.577 0 1 IJAF COc1cccc(C[C@@]2(C3CC3)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c1 963181941 IEMMAUZRJOQTGW-CTNGQTDRSA-N 439.861 4.814 0 1 IJAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@]2(CCCc3c(Cl)ccnc32)N1 963188301 WEOFSQZWSHLAJC-ACJLOTCBSA-N 431.241 4.586 0 1 IJAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@H](c2ccc(O)c(C(F)(F)F)c2)N1 963190773 WULLFGCORLNCNF-ZFWWWQNUSA-N 439.739 4.772 0 1 IJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(C(F)(Cl)Cl)C(Cl)(Cl)Cl 963635677 NPKBXCOCRWZNOO-KRTXAFLBSA-N 425.542 4.904 0 1 IJAF CC(=O)N[C@@H](C)c1ccc(CN2Cc3ccc(OC[C@@H]4CC4(F)F)cc3[C@H](F)C2)cc1 1772580178 JZTMSRGHFKRTFO-RWAHWCJQSA-N 432.486 4.944 0 1 IJAF Cc1cc(Nc2cc(N3CCCCC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1 1772613125 MGJKOJVDJSINTQ-UHFFFAOYSA-N 449.584 4.742 0 1 IJAF CC(C)S(=O)(=O)c1ccccc1N=c1[nH]c(Nc2ccc(Cl)cc2)ncc1Cl 1857598993 VXLRIISNRPKHHP-UHFFFAOYSA-N 437.352 4.875 0 1 IJAF COC1=C(C)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)CCCC(C)C)CCC[C@@H]3[C@@H]2[C@H]1C 2356551910 XFGYKLMUIFUYFX-GGPUMOOHSA-N 445.600 4.656 0 1 IJAF CC(C)[C@H](C(=O)N(C)C1CCCCC1)C1(O)CCN(CCc2ccccc2Cl)CC1 27555528 QGEDVOVHVCTWNM-HSZRJFAPSA-N 435.052 4.773 0 1 IJAF C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]2[C@@H](OC(=O)Oc2ccccc2)C1 27902056 VQBJRQBKKILJEP-LOAGDELQSA-N 440.536 4.822 0 1 IJAF COc1ccc(C(C)=O)cc1CSc1nc2cc(C(F)(F)F)ccc2n1CC(=O)O 35861627 UZHHHQVJSCYPJO-UHFFFAOYSA-N 438.427 4.643 0 1 IJAF Cc1ccc(NC(=O)Nc2ccc(-c3cnc4c(Br)cnn4c3N)cc2)cc1 40894939 FUIMCYKVVKITGU-UHFFFAOYSA-N 437.301 4.693 0 1 IJAF O=C(O)C1=CNC=C(C(=O)OC/C=C/c2ccccc2)[C@@H]1c1cccc(C(F)(F)F)c1 84653622 CJBYVDGIUVDKNQ-MUPIXQSSSA-N 429.394 4.501 0 1 IJAF O=C(Nc1cccc(CNc2ncnc3c2cnn3CCc2ccccc2)c1)c1ccccc1 103253411 IKHOENLNOBJWRL-UHFFFAOYSA-N 448.530 4.933 0 1 IJAF COc1ccc(CC(=O)O)cc1-c1c(F)ccc2c1CN(C(=O)OCc1ccccc1)CC2 144039926 OGPWYNVLZQJPRC-UHFFFAOYSA-N 449.478 4.823 0 1 IJAF C[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2OP(=O)(N2CC2)N2CC2)CC1=O 169290206 DACUNLDRGUVBLL-IWNDFZIBSA-N 434.561 4.969 0 1 IJAF COc1cccc(CN2CCN([C@@H](c3ccccc3Cl)[C@@H](O)c3ccccc3)CC2)c1 169330599 POOSPTYPYGSBON-UIOOFZCWSA-N 436.983 4.941 0 1 IJAF Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1 253918525 USVCWSAJUAARAL-MEMLXQNLSA-N 425.536 4.669 0 1 IJAF in-man Cc1cc(C(=O)N2CC[C@@]3(C[C@@H]2C)C[C@@H](C)N(C(=O)OCC(C)(C)C)C3)cc2c[nH]nc12 473147580 FSHHIYCYKBYPLX-YYULODDRSA-N 440.588 4.759 0 1 IJAF Cc1ccc2c3c(cc(-c4ccc5c(=O)c(C(=O)O)c[nH]c5c4)nc13)-c1ccccc1C2=O 587098552 ZSDHYIDDGZNZBZ-UHFFFAOYSA-N 432.435 4.961 0 1 IJAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(C(F)(F)F)cnc3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587239108 HYCQHJDLVYHMCR-ZGLRSVDFSA-N 440.466 4.532 0 1 IJAF COC(=O)Nc1ccc(-c2nc3cc(Br)c(Br)cc3[nH]2)cc1 587243802 RAPKLGQOMYFOHG-UHFFFAOYSA-N 425.080 4.933 0 1 IJAF O=C(O)[C@@H]1CCC[C@@H]1[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587608542 LHYCGMYGWQVHHS-AWWZEIMRSA-N 430.456 4.750 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C(=O)c2ccc(Br)cc2)N1 587678390 JUQAZUQGFPJUGY-JDNHERCYSA-N 427.111 4.809 0 1 IJAF Cc1c([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)nnn1-c1cccc(Cl)c1 587698072 HMXVLVVAJYHTML-PRWKNARSSA-N 449.755 4.928 0 1 IJAF COc1cc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OC(F)F 587721040 VGYQFUSDNKSSPK-APBUJDDRSA-N 430.264 4.996 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC(=O)N(Cc3ccccc3)CC2)N1 587767743 KMLGPXYQRUTJAP-IVZQSRNASA-N 431.349 4.530 0 1 IJAF CC(C)CC(=O)[C@@H]1C(=O)CC(C)(C)C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587823087 OFQANPZXYROACY-NHLCRCCNSA-N 438.381 4.938 0 1 IJAF COc1ccccc1CC(=O)c1nc2c(Br)cc(OC(F)(F)F)cc2[nH]1 587932201 VNUPAJWJWLFLCP-UHFFFAOYSA-N 429.192 4.658 0 1 IJAF Cc1nc2ccccc2n1CC(=O)N1CC[C@]2(C)c3ccccc3N(Cc3ccccc3)[C@@H]12 653795030 BKTKOLNEFNMUBS-VSGBNLITSA-N 436.559 4.881 0 1 IJAF COc1ccc([C@@]2(CC(C)(C)CC(=O)O)NCCc3cnc4c(OC)cccc4c32)cc1 963069513 SINSZNIPXINHBF-AREMUKBSSA-N 434.536 4.532 0 1 IJAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@]2(N1)c1ccccc1-c1c(O)cccc12 963177353 CXJYXZVHLLKBMV-OPAMFIHVSA-N 445.824 4.936 0 1 IJAF CC(C)N(C)C(=O)[C@H]1CC[C@@H](C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)CC1 1772586694 CGGLVOUWJKGUPC-PAWWLMEWSA-N 440.628 4.506 0 1 IJAF O=C(CSc1cccc(O)c1)Nc1ccc2nc(NC(=O)c3ccccc3)sc2c1 1772650699 BFAGKMKFFSOMEL-UHFFFAOYSA-N 435.530 4.985 0 1 IJAF CCCCC(=O)c1c2[n+](cc3c(OC)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2 1857538236 CSYUMTPTLNRQGW-UHFFFAOYSA-N 436.528 4.758 0 1 IJAF Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)cc1 1857635396 JWTAVCCBRNOCAW-UHFFFAOYSA-N 431.389 4.860 0 1 IJAF CC(C)[C@H](C)[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356514935 SBSXXCCMIWEPEE-BGILRHOOSA-N 448.688 4.835 0 1 IJAF COC(=O)[C@H](CCOC(C)=O)CCC1=C(C)[C@H](OC(C)=O)C[C@@H]2C(C)(C)CCC[C@@]12C 2356659666 NHBWNRSQRHBRCX-XSARVHFWSA-N 436.589 4.994 0 1 IJAF CCOc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2ccc(F)cc2)cc1 4049577 KIXGVLLQDUBGLQ-ILBGXUMGSA-N 432.495 4.675 0 1 IJAF O=C(Nc1c2c(nn1-c1cccc(Cl)c1)C[S@](=O)C2)c1cccc(C(F)(F)F)c1 9413640 GZESLVNCJRGKTO-LJAQVGFWSA-N 439.846 4.559 0 1 IJAF O=P(O)(O)[C@H](CCCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)S(=O)(=O)O 13746390 CQQJCWDSAVORTK-QFIPXVFZSA-N 446.461 4.735 0 1 IJAF CN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5ccccn5)cc4)c23)CC1 28522526 BUMADWVVVPZKNG-UHFFFAOYSA-N 441.535 4.820 0 1 IJAF O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(-c2ncccc2C(F)(F)F)[nH]c1=O 38149584 UVSLDOYFNVIHHP-UHFFFAOYSA-N 427.304 4.727 0 1 IJAF O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccco3)n(CC(=O)N3CCOCC3)c2c1 38840357 QOEFPQBUEJVNMO-UHFFFAOYSA-N 436.508 4.506 0 1 IJAF CCCc1nc(-c2ccccc2)c(CNCCN2CCN(c3ccc(Cl)cc3)CC2)o1 53294123 XUWUAOXMYAHJHF-UHFFFAOYSA-N 439.003 4.859 0 1 IJAF COc1ccccc1CCNc1ncc(C(=O)N2C[C@H](C)C[C@@H](C)C2)c(-c2ccccc2)n1 82133513 KSWSHKYUFMNAQO-WOJBJXKFSA-N 444.579 4.925 0 1 IJAF CN(C)CCCc1cncc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1 82148902 AAVMTXYKUJWQBU-UHFFFAOYSA-N 438.988 4.725 0 1 IJAF COc1cccc(-c2csc(N[C@@H](CCSC)C(=O)NCc3ccccc3)n2)c1 82192327 CQFTUHDUZAREGI-IBGZPJMESA-N 427.595 4.669 0 1 IJAF CN(C)CCOc1ccc(Nc2nc3c(-c4nc[nH]n4)cccc3c3sccc23)cc1 84596852 HBIPPWQOAJGLJC-UHFFFAOYSA-N 430.537 4.919 0 1 IJAF CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2cscc2-c2ccncc2)C(=O)O)=N1 96908791 SVIKQLFUAYPCLK-FQEVSTJZSA-N 439.968 4.830 0 1 IJAF CC1=C2C(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@H]1OC(=O)COc1cccc2cccnc12 103221155 LNKMUARTQGNCOH-FMNCTDSISA-N 433.460 4.533 0 1 IJAF COc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)OC[C@@H]2CCCO2)cc1 104083811 ZCFSMGZZNOHPEM-PGRDOPGGSA-N 425.525 4.862 0 1 IJAF Nc1ccccc1NC(=O)CCCCCNC(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1 117584921 ZNQCZOZNMJHZJQ-UHFFFAOYSA-N 448.445 4.578 0 1 IJAF CCOc1cc(Cl)ccc1S(=O)(=O)c1ccc(NC(=O)/C=C/c2cccnc2)cc1 142223578 UBHWHMKQTVCRSJ-LFYBBSHMSA-N 442.924 4.618 0 1 IJAF COCc1cc(F)cc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1 169708736 NVGBNEWLPGDDDO-BOPKNSRXSA-N 435.543 4.755 0 1 IJAF CC(C)[C@H](CN1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)/C=C/c1ccc(O)cc1 253688981 LGWQLPKNPOCPDB-YEFIPJSPSA-N 436.596 4.552 0 1 IJAF N=C(N)c1ccc2[nH]c(-c3ccc(NC(=O)c4ccc(Br)cc4)cc3)nc2c1 586984232 OTNIEXMSUITPTG-UHFFFAOYSA-N 434.297 4.529 0 1 IJAF C[C@@H](Oc1ccc(CCc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1)C(=O)O 586989688 PEYOIVOZWJBOPJ-OAHLLOKOSA-N 439.467 4.789 0 1 IJAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc(C)cc(F)c4[nH]3)ccc2s1 587034375 ICMQDNQKVVXBBB-UHFFFAOYSA-N 441.484 4.557 0 1 IJAF O=C1Nc2cc(Cl)ccc2S[C@H]1Cc1nc2ccc(Br)c(F)c2[nH]1 587042889 NYJQLFRCBRJMGC-LBPRGKRZSA-N 426.698 4.773 0 1 IJAF C[C@@]1(c2cn(Cc3ccc(F)cc3)nn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587328993 BNWGGGLLQGKJGP-ZCYQVOJMSA-N 447.441 4.585 0 1 IJAF Cn1ccnc1C[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587345360 ZGMBLVXJPOSCLO-AOYPEHQESA-N 428.463 4.762 0 1 IJAF COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCc1cnc(Cl)s1 587411047 AQDRVNDKBHJLSW-SFHVURJKSA-N 430.913 4.981 0 1 IJAF CCC[C@]1([C@H](C)NC(=O)OC(C)(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587580960 UHSHRICOKXKBBY-QJQUAVMFSA-N 427.497 4.806 0 1 IJAF C[C@]1(c2ccc(Oc3ncccn3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587584545 AYWHMIPDOFSUAZ-PXDATVDWSA-N 426.428 4.852 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12c1ccccc1Oc1cc(O)cc(O)c12 587612522 VPSRIVSMUIINCX-OZXSUGGESA-N 440.407 4.815 0 1 IJAF CCOC(=O)C[C@]1(c2ccccc2Cl)N[C@@H](C)Cc2cc(Br)c(F)cc21 587699319 SEGBBJQAUJEPIT-FKIZINRSSA-N 440.740 4.973 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCC(NC(=O)OC(C)(C)C)CC2)N1 587741889 IVOQKXWXKFIHRO-LUSRGHSKSA-N 427.358 4.785 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(N(C)C)nc3ccccc3c2O)N1 587756651 RMNVINHOPIIZOJ-WYRIXSBYSA-N 430.321 4.532 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)N(CC1CCC1)c1ccccc12 587764787 BIIGMMDKSNNVNL-XMHCIUCPSA-N 429.333 4.513 0 1 IJAF C[C@@H]1CC=CC[C@H]1c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 587971035 QZHAPBQVDRYSNJ-AUSIDOKSSA-N 443.595 4.632 0 1 IJAF COc1ccc(C2=Cc3ccc(F)cc3[C@@H](CC(=O)[C@@H](C)O)N2c2ccc(O)cc2)cc1 653801332 RMLMMYPGINWMAD-PUAOIOHZSA-N 433.479 4.939 0 1 IJAF Cc1c(C(=O)O)oc2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccc(F)cc3)cc12 653916356 BNLNRKPXPXJESD-UHFFFAOYSA-N 439.464 4.974 0 1 IJAF Cc1oc(-c2cccs2)nc1[C@H]1N[C@@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962697224 FXQDWIVUOKSRGF-CJNGLKHVSA-N 426.391 4.558 0 1 IJAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@](CC(C)=O)(CC(C)C)N2C(=O)OC(C)(C)C 962704952 IMAASLPXWQCCBU-JWQCQUIFSA-N 447.547 4.697 0 1 IJAF Nc1nc(Cl)c([C@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)n1-c1ccccc1 962716697 VSXUFMCLAPIXDT-DNVCBOLYSA-N 428.964 4.700 0 1 IJAF COc1cccc([C@@]2(CCc3ccc(C)c(C)c3)N[C@H](C(=O)O)Cc3cc(F)ccc32)c1 962909445 XIKKMGIXQFZSNV-AHKZPQOWSA-N 433.523 4.926 0 1 IJAF Cc1nc(NC2CC2)sc1[C@@]1(C)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962961217 RIAQCTSGYLSEJK-FQEVSTJZSA-N 437.531 4.960 0 1 IJAF CCOC(=O)[C@H](C)Oc1ccc([C@H]2c3c(F)cccc3C[C@H]3CCCN23)cc1OCC 963112119 WPDHNAYYNLXXAZ-WVCKHHOPSA-N 427.516 4.665 0 1 IJAF O=C(c1cccc(NC(=O)[C@@H]2CCOC2)c1)c1ccc2c(/C=C/c3ccccc3)[nH]nc2c1 1772638981 RKUXRJNAYXVHDD-VZOQVYJPSA-N 437.499 4.939 0 1 IJAF COc1cc2oc(-c3cccc(C(=O)Nc4ccccc4)c3)cc(=O)c2c(OC)c1OC 1857540245 FSORDNOLWDHVCW-UHFFFAOYSA-N 431.444 4.738 0 1 IJAF C[C@@H](C(=O)OCCOc1ccc2ccc(=O)oc2c1)c1cccc(C(=O)c2ccccc2)c1 1857601082 LULIWGSGHSRNIQ-GOSISDBHSA-N 442.467 4.750 0 1 IJAF COC(C)(C)[C@@H]1CC[C@@]2(C)C[C@H]1C1=C([C@H]2C=COC(=O)C=C(C)C)[C@@H](CC(C)=O)OC1=O 2356384841 CVIBPCJGWXXHLP-PPSOIPFDSA-N 444.568 4.688 0 1 IJAF Cc1cc(C)cc(NC(=O)[C@]2(C(=O)C3CC3)CC(c3ccccc3C(F)(F)F)=NO2)c1 203473975 VZDNVMZIQZQFHU-JOCHJYFZSA-N 430.426 4.803 0 3 IJAF O=C(N[C@H]1CCCC[C@H]1O)c1c(-c2ccccc2F)noc1-c1c(F)cccc1Cl 776977 OGWFRXZISNBGLO-DLBZAZTESA-N 432.854 4.974 0 1 IJAF Cc1ccc([C@@H]2CN3C(=O)CN(CCC(C)C)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2131989 UONDFHMNEAUERX-KDYSTLNUSA-N 429.564 4.554 0 1 IJAF biogenic Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3 13487998 DPASSLWFBPICMV-FPOVZHCZSA-N 425.573 4.545 0 1 IJAF O=C(CCN1CCN(c2ccccc2)CC1)N[C@H]1c2ccccc2SC[C@@H]2CCCC[C@H]21 13820035 OKTKMRUJAFTWOW-VBANMALSSA-N 449.664 4.968 0 1 IJAF COc1cc(OC)c([C@H]2CC(=O)c3c(O)cc(OC)c(CC=C(C)C)c3O2)c(OC)c1 14648244 CQHDMUSZBYPHBO-OAQYLSRUSA-N 428.481 4.642 0 1 IJAF endogenous,in-man C[C@@H](C(=O)N(C)c1ccc(Cl)cc1)C1(O)CCN(CCc2ccccc2Cl)CC1 27555167 WVSCSFRLOFTKGP-KRWDZBQOSA-N 435.395 4.662 0 1 IJAF CN(C[C@@H](CCN1CCC(CO)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1 29558081 NVGPFHRBRMFXCQ-OAQYLSRUSA-N 449.422 4.944 0 1 IJAF Cc1nc2c(=O)n(Cc3ccccc3)nc(-c3ccncc3)c2c2cc(-c3ccccc3)nn12 64447393 VSILZVWVDRTSER-UHFFFAOYSA-N 444.498 4.525 0 1 IJAF O=c1ccoc2ccc(CCN3CCC(Cc4ccc(Br)c(O)c4)CC3)cc12 68251398 DOWPQDSKPOAVOT-UHFFFAOYSA-N 442.353 4.758 0 1 IJAF COC(=O)[C@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 82084721 WWPJQJSROBCXSJ-QFIPXVFZSA-N 446.528 4.700 0 1 IJAF Cc1cccc(-c2ccc([C@H]3[C@H]4CN(CCC(F)(F)F)CCCCN4[C@H]3CO)cc2)c1 95874598 MGHIWFJUGJUZFB-SGNDLWITSA-N 432.530 4.839 0 1 IJAF CC(C)(C(=O)Nc1nncs1)[C@H](c1ccccc1)c1ccc2c(c1)C=N[C@H]2CCCO 96283980 IFAUSAHPYXLUAK-LEWJYISDSA-N 434.565 4.581 0 1 IJAF CNc1nc(NCCCN(C)C)c2sc(-c3cccc(OC(F)(F)F)c3)cc2n1 103263073 XDKUFQRSXAFVDN-UHFFFAOYSA-N 425.480 4.662 0 1 IJAF CO[C@]1([C@@H]2CSC(=O)N2)C[C@H]2C[C@@H](CC[C@H](C)/C=C\C=C/CC/C(C)=C\C(=O)O2)O1 169293410 OMIWHGSTKKBVOY-CGHZIGIOSA-N 435.586 4.514 0 1 IJAF CC1CCN(c2c(S(=O)(=O)c3ccc(C#N)cc3)cnc3ccc(Cl)cc23)CC1 201540331 KGGAEQIUOSIIIL-UHFFFAOYSA-N 425.941 4.829 0 1 IJAF O=c1cc(CNCCCCCCNc2ccnc3cc(Cl)ccc23)n(C2CC2)cc1O 299840012 UPLQCNSWUYVRGA-UHFFFAOYSA-N 440.975 4.853 0 1 IJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccc(F)cc1 299878458 JCOOCMZIZQCKNS-KXLLWLFFSA-N 441.499 4.765 0 1 IJAF CC(C)(C)c1cccc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c12 586942838 PVEIYZDYFGTCMZ-UHFFFAOYSA-N 426.369 4.688 0 1 IJAF Cc1c(-c2nc3ncc(Br)c(Cl)c3[nH]2)sc2c1C(=O)N1CCC=C1N2 587030114 YEBRZCWVAIAMJR-UHFFFAOYSA-N 436.722 4.524 0 1 IJAF Fc1cc(F)c(-c2nc3cccc(I)c3[nH]2)cc1Br 587136656 USBBEDLTFRKJDA-UHFFFAOYSA-N 435.009 4.875 0 1 IJAF Cc1cc(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)ccc1-c1ccc(C(=O)O)c(F)c1 587145080 UBIOAOQKCBWYEW-UHFFFAOYSA-N 444.510 4.794 0 1 IJAF Cn1c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)nc(Br)c1Br 587497183 LDXKBRSKGNEINP-CYBMUJFWSA-N 440.135 4.530 0 1 IJAF C[C@H](C(=O)O)n1cc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587577205 MWQCHBHDOARCIE-BUTVSGKSSA-N 443.455 4.870 0 1 IJAF C[C@]1(c2ccc(Oc3ncccn3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587584546 AYWHMIPDOFSUAZ-SQJMNOBHSA-N 426.428 4.852 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CC[C@H]1CN(Cc3ccccc3)C[C@H]12 587593558 KHNDCEWXSAHDEF-STHXWSKHSA-N 427.500 4.635 0 1 IJAF Cc1cc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)ncc1Br 587681478 JOGHKLGXUOMZSY-DYZYQPBXSA-N 428.143 4.852 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC[C@@H]2NC(=O)OC(C)(C)C)N1 587750367 TWORBVRYNSQMID-UFAGZECESA-N 427.358 4.785 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CNC(=O)OC(C)(C)C)(C2CCC2)N1 587753250 GVBKIAUSIKEPAQ-YUNKPMOVSA-N 427.358 4.643 0 1 IJAF COc1ccc([C@@H]2CC(=O)C[C@]3(C2)N[C@@H](C)Cc2cc(Br)c(F)cc23)cc1 587804392 BGELPTJJILLUKB-IATAILRESA-N 432.333 4.863 0 1 IJAF CC(C)(O)c1ccc(N[C@H]2CCN(c3nnc(Cc4ccccc4)c4ccccc34)C2)nc1 653817027 WBEZWGMWHLOPON-NRFANRHFSA-N 439.563 4.534 0 1 IJAF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2c[nH]nc2-c2cccc(Cl)c2)N1 962691449 COSCCIGKTQGLIY-SJLPKXTDSA-N 439.796 4.576 0 1 IJAF CC(C)c1nn(C)c2c1[C@](CCCC1OCC(C)(C)CO1)(c1cc(F)ccc1F)NCC2 962921501 UFVLKLRNWNVTOA-VWLOTQADSA-N 447.570 4.780 0 1 IJAF 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COC(=O)c1sc2ncc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2c1C 587856511 IETOMBLFGPLSRB-XYZCENFISA-N 449.345 4.917 0 1 IJAF CCOc1cc([C@@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c(Cl)cc1OC(C)C 963229696 PRFYDPWTIMRELP-OFNKIYASSA-N 440.927 4.762 0 1 IJAF O=C(N[n+]1ccccc1)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772653233 OSNSSIFBMWWKNT-UHFFFAOYSA-O 433.495 4.543 0 1 IJAF C[C@H]1[C@@H]2[C@H](C[C@]13CC[C@@H](C)CO3)O[C@@H]1[C@@H]3CC[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]21C 2356467683 ZVWCWPUAQHAINU-JEIJJRHWSA-N 432.645 4.560 0 1 IJAF CC1=C[C@@H]2C=CC[C@H](C)C[C@H](C)C=C[C@H](O)[C@]23C(=O)N[C@H](Cc2ccc(O)cc2)[C@H]3[C@H]1C 2356720945 OJKVESLEWZFBOU-QZMISWHJSA-N 435.608 4.787 0 1 IJAF COc1ccc([C@H](NC(=O)C2CCN(CCCc3ccccc3)CC2)c2ccccn2)cc1 61906050 ZFDNDGLEPAOZCJ-MHZLTWQESA-N 443.591 4.641 0 3 IJAF COc1ccc(-c2noc(-c3c(F)cccc3Cl)c2C(=O)N[C@H]2CCCC[C@H]2O)cc1 776876 NNHBECHWNHDTCN-ZWKOTPCHSA-N 444.890 4.843 0 1 IJAF O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1ccc(F)cc1Cl)C(=O)CS2 2458798 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O=C(Nc1ccccc1F)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C4=CCCC4)cc3)[C@@H]2C1 95874758 WYUKKLYRKKBHOW-KKUQBAQOSA-N 449.570 4.850 0 1 IJAF CC(C)N1CCc2c(n(C)c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc23)CC1 115011639 QTGDORPFQROQNA-UHFFFAOYSA-N 441.575 4.717 0 1 IJAF NC(=O)c1ccc(-c2nccc3c(-c4cccnc4)cccc23)cc1NC1CCC(O)CC1 145571678 LUXRLAQDJGRWSH-UHFFFAOYSA-N 438.531 4.778 0 1 IJAF O[C@@H](CN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccc(Br)cc1 209582249 FVRCBNJDHKEBTG-SFHVURJKSA-N 430.173 4.612 0 1 IJAF COc1cc(N[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OCCCO)c1 218368099 XIBCXAYZYOPUPS-RUZDIDTESA-N 430.504 4.974 0 1 IJAF C[C@H]1CN(c2ccc(NC(=O)[C@H]3CC[C@@H](Oc4cc(Cl)ccn4)CC3)cc2)C[C@@H](C)O1 261084902 CJAWKTONYJOHOK-XYGUIBQMSA-N 443.975 4.925 0 1 IJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3ccc4ncccc4c3[nH]2)C[C@@H]2CCCC[C@H]21 586962131 UTQMQYFLLBICMP-USCONSEESA-N 432.549 4.806 0 1 IJAF FC(F)(F)Oc1ccc2c(-c3nc4c(I)cccc4[nH]3)n[nH]c2c1 587127426 UKDYVPJOJJDLSL-UHFFFAOYSA-N 444.154 4.609 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(C)nn(-c3ccc(Br)cc3)c1C)O2 587372596 PYALDYPLOFDREO-LJQANCHMSA-N 426.314 4.849 0 1 IJAF COc1cc2c3c(c1)O[C@@]1(c4ccccc4C(=O)c4cc(Br)ccc41)[C@@H](C2)C3=O 587416462 BNOKHULSLXSQBM-YADARESESA-N 447.284 4.693 0 1 IJAF COC(=O)c1ccc(-c2ccc([C@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2)c(F)c1 587426852 QOJHWAJHESKPFM-IBVKSMDESA-N 432.447 4.951 0 1 IJAF Cc1cc(Br)cnc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587546682 PEZIXTNEENNEDS-LAUBAEHRSA-N 426.266 4.735 0 1 IJAF Cn1nc(C(F)(F)F)c([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1Cl 587557396 RKQDCXATYBIKHA-DJJJIMSYSA-N 438.789 4.675 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1I 587567094 BZDAEOJYLMOTMY-PXNSSMCTSA-N 444.224 4.700 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C(=O)O)cc2Br)N1 587676611 HRXYPOKJSHAIOL-PWJLMRLQSA-N 443.110 4.673 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Br)cc(C(=O)O)c2)N1 587678727 LKFQIYKNUIQOSA-ZKANADHPSA-N 443.110 4.673 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(-c3ccc(F)c(Cl)c3)nn2)N1 587720942 UHPFGFYRJNKNKO-YYSFKGJASA-N 439.691 4.585 0 1 IJAF CCOC(=O)C[C@@]1(c2ccc(F)cc2F)N[C@H](C)Cc2cc(Br)c(F)cc21 587724241 GIFDHHQALLWISI-GIPWTMENSA-N 442.275 4.597 0 1 IJAF COC(=O)c1ccccc1NC(=O)Nc1cccc(CNc2ncnc3ccccc23)c1 653792989 MAKIWKJNOJHTRP-UHFFFAOYSA-N 427.464 4.673 0 1 IJAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@H](c1ccc(SC)o1)N2C(=O)OC(C)(C)C 962700348 BBSTTXCNJJYWCH-AUSIDOKSSA-N 447.528 4.881 0 1 IJAF COC(=O)c1ccccc1OCc1cc([C@@H]2NCCc3c2sc(C)c3C)ccc1OC 963016734 ZXKHGTDAPUCHDT-QHCPKHFHSA-N 437.561 4.974 0 1 IJAF CC(=O)O[C@@H]1CCCc2nc3sc4c(=O)n(-c5ccccc5Cl)c(C)nc4c3cc21 1772580873 OGUKHRKSRVZQAQ-GOSISDBHSA-N 439.924 4.898 0 1 IJAF CCNC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncc(CC4CCCC4)cc3F)C2)cc1 1772601075 GUCWOZAJHTYCAZ-FDDCHVKYSA-N 439.575 4.851 0 1 IJAF CCN(CC)Cc1cc(-c2ccc3ncc(-c4ccc([S@](C)=O)cc4)n3n2)ccc1F 1857577929 CVPZLHSGARCYMG-HKBQPEDESA-N 436.556 4.782 0 1 IJAF Cc1ccc(CNC(=O)c2cccc([C@@H](C)Oc3cccnc3Nc3ncccn3)c2)cc1 1857636541 DWWKAQOUNIGANJ-LJQANCHMSA-N 439.519 4.994 0 1 IJAF C/C=C/c1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)cc1 1857641187 YGSWADCRZQWQKW-HWKANZROSA-N 434.540 4.516 0 1 IJAF CC(C)C(=O)[C@@H]1C[C@H](C)[C@@H]2[C@@H](C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O1 2356468962 WHWYXQVLFYMSBH-QWBZEHQLSA-N 430.629 4.814 0 1 IJAF O=C1CN(C(=O)c2ccc(Br)o2)[C@@H](c2ccc(F)cc2)c2cc(F)ccc2N1 2456418 JRIXCSHWKOHALE-IBGZPJMESA-N 447.235 4.504 0 3 IJAF COc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2N[C@@H](C)c2cccc3ccccc23)cc1 6199217 AKPJKVQQBSNRID-PISWEHOVSA-N 438.593 4.789 0 1 IJAF in-vitro CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(O)cc3)[nH]c(=O)c12 13585190 BSDJIQDLIJZWHF-UHFFFAOYSA-N 449.725 4.928 0 1 IJAF COc1ccc(C(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cn1 13738250 DUFKJULYEXQXBI-UHFFFAOYSA-N 445.950 4.975 0 1 IJAF COc1cccc(OC)c1OCCNC[C@@H]1Oc2ccccc2O[C@@H]1c1ccc(C)cc1 13756311 UNHGFWKSHHCRHF-LOSJGSFVSA-N 435.520 4.562 0 1 IJAF NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(Cl)c2-c2ccc(Cl)cc2)cc1 13761849 XRHRZRHLXNWUTF-UHFFFAOYSA-N 436.242 4.512 0 1 IJAF COc1ccc([S@@](=O)c2ccc([C@H](C)N3CCN(C4CCCCC4)CC3)cc2)cc1 22944609 YQGXZPSEAUHNIN-WENCNXQZSA-N 426.626 4.873 0 1 IJAF O=c1c2cc(F)c(-c3cncc([C@@H]4CCCCN4)c3)cc2n(C2CC2)c2snc(O)c12 28569582 JWMUMIGYFFWLMX-SFHVURJKSA-N 436.512 4.667 0 1 IJAF O=C1NN(c2nc(-c3ccccc3)cs2)C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]12 49125046 WLTLEJKKHQFWSX-STTLMXHVSA-N 449.535 4.711 0 1 IJAF Cc1ccc(C)c(COc2cc(NC(=O)c3cccs3)ccc2N(C)S(C)(=O)=O)c1 73388503 UXOHDYJRWHFXRV-UHFFFAOYSA-N 444.578 4.592 0 1 IJAF O=C1C(=O)N(Cc2ccco2)[C@H](c2ccc(Cl)cc2)[C@H]1C(=O)c1cc2ccccc2o1 100279522 ZNGIGMATKSYGAG-LEWJYISDSA-N 433.847 4.831 0 1 IJAF COc1ccc2c3c1O[C@@H]1[C@H]4OC[C@@]4(CCCCc4ccccc4)C[C@@H]4[C@@H](C2)N(C)CC[C@]314 169290005 CQYVRVJVDCTZCD-CVJCWKNESA-N 445.603 4.772 0 1 IJAF O=S(=O)(Nc1ncns1)c1ccc2c(-c3ccc(Cl)cc3Cl)nccc2c1 206142953 MOFBMZVGMSPCJA-UHFFFAOYSA-N 437.333 4.861 0 1 IJAF C[C@H](Nc1nccc(N2C(=O)OC3(CCOCC3)[C@@H]2c2ccccc2)n1)c1ccccc1 222585626 OWXKATIYECSQSV-AVRDEDQJSA-N 430.508 4.897 0 1 IJAF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(F)cc1 299885622 VTCZHDRRMPJKNI-KHIHXYGZSA-N 429.488 4.621 0 1 IJAF Cc1cc(Br)c2[nH]c(CCn3ncc4cc(Br)ccc43)nc2c1 587000995 BIRDEJIRSZHBDL-UHFFFAOYSA-N 434.135 4.989 0 1 IJAF CCN1C(=O)C[C@@H](c2nc3ccc(Br)c(O)c3[nH]2)[C@@H]1c1ccccc1Cl 587062519 WVELLCCPEQIAQO-DIFFPNOSSA-N 434.721 4.762 0 1 IJAF CN(C)S(=O)(=O)c1ccc2nc(-c3cncc(-c4cc(Cl)cc(Cl)c4)c3)[nH]c2c1 587070260 FYZCGTOXMKBHOZ-UHFFFAOYSA-N 447.347 4.849 0 1 IJAF Cn1nc(-c2nc3cc4[nH]ncc4cc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587129948 ADIIMKUQOXYUAD-UHFFFAOYSA-N 431.406 4.656 0 1 IJAF C[C@@]1(c2cccc(N3CCCC3=O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587348469 XKIMAMHLQXRZOT-RSXGOPAZSA-N 431.463 4.932 0 1 IJAF C[C@@]1(c2ccc(N3CCOCC3)s2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587378517 VYNWIGXMXWLUIX-VWNXMTODSA-N 439.508 4.704 0 1 IJAF CCOC(=O)c1nocc1[C@@]1(c2ccc3ccccc3c2)CC(=O)c2cc(C)cc(N)c2O1 587395086 OIGIOFVSQAWSOY-SANMLTNESA-N 442.471 4.804 0 1 IJAF COC(=O)C(=O)C[C@]1(c2ccc(Cl)cc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3 587503767 GKGMERVWCLZYNT-QHCPKHFHSA-N 447.314 4.865 0 1 IJAF CCOC(=O)Cc1cccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1F 587566638 AHIQYECHZZVMSW-OFVILXPXSA-N 436.435 4.514 0 1 IJAF COC(C)(Cc1ccccc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)OC 587591699 DKBRTHAZVJDFOG-NVQXNPDNSA-N 434.488 4.821 0 1 IJAF CCOC(=O)[C@]1(c2ccc3c(c2)CCCC3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587597853 SEZYROGFYLELFN-WNCULLNHSA-N 444.483 4.691 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ccccc1)c1ccc(O)cc1O 587608618 LYIIPJPCINGJNK-ZEQKJWHPSA-N 426.424 4.709 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](Cc2ccc(Cl)c(Cl)c2)(C(=O)O)N1 587692215 GAFBOPYGLKLLHV-LZVRBXCZSA-N 447.131 4.952 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccnc(NC(=O)OC(C)(C)C)c2)N1 587740090 CVHFWZDZZBQRSK-VOJFVSQTSA-N 436.325 4.954 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@]2(C)CCN(C(=O)OC(C)(C)C)C2)N1 587761369 PKAXXUGMJWNKJL-ZINOCKGTSA-N 427.358 4.811 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2sc(N3CCCC3)nc2Cl)N1 587852508 LYISCFDSRADMDK-LKFCYVNXSA-N 430.774 4.922 0 1 IJAF CN(C)CCCn1cc(-c2ccc3c(c2)C(=O)c2c-3[nH]c3cc(-c4cn[nH]c4)ccc23)cn1 653875501 BCZHYESWIUVUOV-UHFFFAOYSA-N 436.519 4.585 0 1 IJAF Cc1nn(-c2ccccc2)c(C)c1[C@]1(C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962696020 JTODPWAULMZMTR-SIKLNZKXSA-N 447.432 4.509 0 1 IJAF Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C[C@@H](O)CCOc1ccc(F)cc1 1857633914 JZOBOJVGFIIVSE-NRFANRHFSA-N 445.966 4.603 0 1 IJAF C[C@H](NC(=O)NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1OCc1ccccc1 1857745167 OKHABQYWUWYAPD-INIZCTEOSA-N 444.940 4.668 0 1 IJAF C[C@H](CCC(=O)O)[C@@H]1CC[C@@]2(C)[C@@H]3C(=O)C[C@@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 263591905 DFWCSGAJNBBVMR-XOIFDARPSA-N 446.628 4.891 0 3 IJAF CC(C)c1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4207161 LUUCHGBTJYFPDB-HOUBMWHVSA-N 440.971 4.975 0 1 IJAF CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(C)(C)[C@@H]1SC(=O)c1ccccc1 27411045 QUMQORUHTNABBO-CEXWTWQISA-N 431.598 4.698 0 1 IJAF C[C@@H]([C@H](c1ccc2cc(OCc3ccc(CC(=O)O)cc3)ccc2c1)n1ccnc1)N(C)C 28335777 ZCFKCDRXDKIAQV-UZTOHYMASA-N 443.547 4.782 0 1 IJAF CCc1ccccc1N(Cc1nnc(Cc2ccccc2)o1)S(=O)(=O)c1ccc(C)cc1 28823306 IMRDMWUNRYPSCM-UHFFFAOYSA-N 447.560 4.927 0 1 IJAF COc1cc2c(cc1OC)[C@H]1C[C@H](C[C@H]3CCCCN31)OC(=O)/C=C\c1ccc(O)c-2c1 33918131 WCZWUYYJZVBKDZ-OSEHTEPQSA-N 435.520 4.704 0 1 IJAF CC(C)c1cc(Nc2cccc(Br)c2)ncc1C(=O)NCC1CCOCC1 34207477 YMKSWEWZDCGBFE-UHFFFAOYSA-N 432.362 4.868 0 1 IJAF COc1cc2c(cc1OC)[C@@H](c1ccc(Br)cc1)N(C(=O)NC(C)(C)C)CC2 45506199 VUSFQNIXNSXQSX-HXUWFJFHSA-N 447.373 4.922 0 1 IJAF C[C@@H](c1ccc(F)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O 64559093 KGFDNQQQBPWRCG-DZGCQCFKSA-N 447.503 4.827 0 1 IJAF Cc1nc2cnc(Oc3ccc(Cl)cc3F)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1 73296140 ONJYCUBPRIPKCO-INIZCTEOSA-N 444.938 4.805 0 1 IJAF COc1cccc(CCNc2nc(N3CCC(C)CC3)nc3cc(OC)c(OC)cc23)c1 82127572 QPAVCYOFMXWXJI-UHFFFAOYSA-N 436.556 4.547 0 1 IJAF Cc1cccc(-c2nc(NC3CCCCC3)ncc2C(=O)NCc2ccc3c(c2)OCO3)c1 82145753 DHEBULKGRWEOFL-UHFFFAOYSA-N 444.535 4.855 0 1 IJAF C[C@@]12CCCC(COC(=O)c3ccc(Br)cc3)=C1C(=O)O[C@H]2c1ccoc1 103206709 VOFGNUUVJNLXLA-GHTZIAJQSA-N 431.282 4.984 0 1 IJAF Cn1c2c(c3cc(S(=O)(=O)c4cccc(NC5CCCC5)c4)ccc31)[C@@H]1CC[C@@H](C2)N1 116586929 ULTLWDGCZSUVGS-AVRDEDQJSA-N 435.593 4.715 0 1 IJAF CCOC(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)c(-c2ccc(OC)c(O)c2)s1 137944619 KAHRDLJJKRZUTH-UHFFFAOYSA-N 444.505 4.999 0 1 IJAF Clc1ccc(CCNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc1 203008307 GSNUYIBZPKNKOD-UHFFFAOYSA-N 433.741 4.891 0 1 IJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nc1-c1ccc(F)cc1C 203885266 LAFMJGDCWHALMS-IBGZPJMESA-N 442.874 4.804 0 1 IJAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3cc(F)cc(F)c3[nH]1)C(=O)OC2 586915386 LHQGKRZHQSVAFQ-NYYWCZLTSA-N 428.435 4.656 0 1 IJAF CCOc1cc2oc(=O)c(-c3nc4cc(OC)c(OC)cc4[nH]3)cc2cc1Br 586999027 SEZSERDIAHCJDR-UHFFFAOYSA-N 445.269 4.515 0 1 IJAF O=C(NCc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1)c1cc2c(s1)CCC2 587034692 JTSOOFRWVHQAAV-UHFFFAOYSA-N 444.276 4.824 0 1 IJAF CC(C)(C)OC(=O)N[C@@H]1CCC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587338001 QDWZSDBCHHSZRR-JXALWOEJSA-N 427.472 4.706 0 1 IJAF COc1cc2c3c(c1)O[C@](C)(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H](C2)C3=O 587419578 GZZRSDFPDNITLX-VBKZILBWSA-N 439.817 4.902 0 1 IJAF COc1cc2c3c(c1)O[C@](Cc1ccc(Cl)cc1)(c1ccccc1C(=O)O)[C@@H](C2)C3=O 587422427 PUFOXNMXFUWAES-NBGIEHNGSA-N 434.875 4.932 0 1 IJAF COC(=O)c1cccc(COc2ccc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2)c1 587445433 YYFNGYHGGPGCJD-BWKNWUBXSA-N 430.456 4.550 0 1 IJAF COc1cc2c3c(c1)O[C@](c1ccccc1)(c1cc4cc(C(=O)O)ccc4o1)[C@@H](C2)C3=O 587455136 JPVVYHTUVBYMQA-SIBVEZHUSA-N 426.424 4.831 0 1 IJAF CN1CCC([C@@]2(c3ccccc3F)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587568879 OTWMTEYPOSRZAL-OZXSUGGESA-N 433.479 4.730 0 1 IJAF CC(C)(C)OC(=O)Nc1ncccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587575521 CPNQMUDFIZMGKA-WIYYLYMNSA-N 434.448 4.837 0 1 IJAF CC(C)(C)OC(=O)N1CCC(C)([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587584417 XTIOLZFCMCNRPA-DENIHFKCSA-N 439.508 4.760 0 1 IJAF COc1ccc(-c2n[nH]cc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587587059 FHJDLUZWFRURFQ-SQJMNOBHSA-N 444.443 4.502 0 1 IJAF CS(=O)(=O)c1ccc2[nH]c(C(F)(F)C(F)(F)F)c(C(=O)c3ccc(F)cc3)c2c1 587649832 LMOXHWFGVYODFG-UHFFFAOYSA-N 435.345 4.596 0 1 IJAF CCOC(=O)[C@@H]1CC[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587795974 JUECRAFFYAYXLT-XNVILDLWSA-N 432.333 4.807 0 1 IJAF COC(=O)c1ccc([C@]2(c3ccccc3)N[C@H](C)Cc3cc(Br)c(F)cc32)o1 587830441 TVTSSWNIYKFEAJ-MCMMXHMISA-N 444.300 4.794 0 1 IJAF Cc1cc(C)nc(SC[C@]2(C3CC3)N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 587847501 UFBZGMJSABENQG-RNODOKPDSA-N 436.394 4.927 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cc(F)cc(Br)c1 587868347 KVHHMASJFYZKNQ-UHFFFAOYSA-N 444.182 4.563 0 1 IJAF O=C(c1ccc(Br)cc1)N1CCC2(CC1)c1ccc(F)cc1C[C@H]1CCCN12 963106408 RNGFJCJKVXODJX-HXUWFJFHSA-N 443.360 4.740 0 1 IJAF CC(C)=C1Oc2cc(O)ccc2[C@]12N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963188562 VLPSCWPSVXOQIJ-OXJNMPFZSA-N 439.817 4.593 0 1 IJAF CS(C)(=O)=Nc1cc(F)c2c(Nc3ccc(F)cc3OC(CF)CF)ncnc2c1 1772636455 SJYWPUAJLIRJDV-UHFFFAOYSA-N 442.438 4.697 0 1 IJAF CCC(=O)CC[C@]1(C)C(=O)[C@H](O)C[C@@H]2[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]21C 1772648494 ZQXRPVNZMWLJAD-AHKSPXFHSA-N 434.617 4.876 0 1 IJAF NC(=O)c1c(F)ccc(OCc2noc(-c3ccc(Cl)cc3)c2Br)c1F 1857764421 SRHOODZFGPYUOO-UHFFFAOYSA-N 443.631 4.714 0 1 IJAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CCC5=C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)O[C@@]12CC[C@@H](C)CO2 2356567563 ZNXIWKKCMFJMCG-NWMRBKTJSA-N 428.613 4.893 0 1 IJAF COc1ccc(CN(CCC(C)C)S(=O)(=O)c2ccccc2Br)cc1 61944706 KVSWHTYDMXMMQO-UHFFFAOYSA-N 426.376 4.695 0 3 IJAF O=C(O)CCC/C=C\C[C@@H]1[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)[C@H]2CC[C@@H]1C2 13766001 FIPYJDOEJWQULW-VGQIUGRMSA-N 427.566 4.734 0 1 IJAF Cc1nc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn2c(Cl)c1C 13861608 QTTFFEKVDXAGRB-UHFFFAOYSA-N 429.904 4.876 0 1 IJAF CS(=O)(=O)c1cc(F)cc2c1c(CCc1ccc(Cl)cc1)c1n2CC[C@@H]1CC(=O)O 29053196 XAGUEAYIKCQBKC-CQSZACIVSA-N 449.931 4.585 0 1 IJAF O=C1CCC(c2ccc(-c3ccccc3)cc2)=NN1c1nnc(S)n1-c1ccccc1 66104401 IBMHCMNEOIMFAD-UHFFFAOYSA-N 425.517 4.754 0 1 IJAF NC(=S)Nc1ccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3Cl)o2)cc1 73169775 DKLKJBLSGAINPQ-UHFFFAOYSA-N 439.349 4.674 0 1 IJAF Cc1c(O)cc2c(c1O)C(=O)[C@@H](c1cc3c(cc1O)O[C@@]1(C)CC[C@H]4[C@H]1[C@H]3C4(C)C)CO2 95910444 UVHLXFVVOMQROE-OBMROOCUSA-N 436.504 4.771 0 1 IJAF biogenic,in-vitro CSc1ccccc1-c1cc2c(-c3cnn(C4CCN(C(C)=O)CC4)c3)cnc(N)c2o1 96274082 NXNILAJGBIVOOD-UHFFFAOYSA-N 447.564 4.846 0 1 IJAF COC(=O)[C@H]1C(O)=C2C(=Nc3ccccc3N[C@H]2c2cc3c(cc2Cl)OCO3)C[C@@H]1C 103946859 NUZPSUTWBVJMGG-BJWLPLICSA-N 440.883 4.949 0 1 IJAF COCCCNc1ncc(C(=O)N[C@H]2C[C@H]3C[C@H]([C@@H]2C)C3(C)C)c(-c2ccccc2F)n1 105177496 VAWJDMZGTYVVCE-HXQKEGBBSA-N 440.563 4.532 0 1 IJAF O=C(NCCO)c1cccc(-c2cccc3c2C[C@H](Cc2cccc(C(F)(F)F)c2)O3)c1 167977975 OZCXTSPTSICYCK-FQEVSTJZSA-N 441.449 4.641 0 1 IJAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 299876211 FGCOVZMKLDYFQH-LIKKORRVSA-N 444.660 4.946 0 1 IJAF CN(CCCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccoc1)c1ccccc1 299876724 GELHOGAIKBBGMA-FYYLOGMGSA-N 437.927 4.668 0 1 IJAF Cc1cc(C)c2[nH]c(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)nc2c1 586963962 SJCYGVBUDIMFGI-UHFFFAOYSA-N 425.945 4.964 0 1 IJAF CCCOc1cc2nc([C@H](O)c3ccc(Br)cc3)[nH]c2cc1Br 586997693 QPMPXECAYFSMNL-MRXNPFEDSA-N 440.135 4.958 0 1 IJAF O=C1C[C@H](Cc2nc3ccc(C(F)(F)F)cc3[nH]2)c2c(Br)cccc2O1 587001968 CHIRAEYHVJRMDD-VIFPVBQESA-N 425.204 4.980 0 1 IJAF COC(=O)C1=C(C)NC(C)=C(c2nc3cc(F)cnc3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587056297 ORLBVAFPDHFIPT-KRWDZBQOSA-N 447.297 4.969 0 1 IJAF Nc1nc(O)c2nc(-c3c4c(nc5ccccc35)/C(=C\c3ccc(Cl)cc3)CC4)[nH]c2n1 587077883 ZAYNJRLLPWWUNG-QBFSEMIESA-N 440.894 4.996 0 1 IJAF FC(F)(F)c1ccc2ncc(-c3nc4cc(I)cnc4[nH]3)cc2c1 587111680 GYXZRLGEMXEEEW-UHFFFAOYSA-N 440.166 4.797 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(/C=C/C(=O)O)=COc2ccc(Cl)cc21 587458570 ABKZARLJFMHRCG-UZHKBWCJSA-N 426.852 4.776 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)[C@H](c2ccc(O)cc2)Oc2ccccc21 587485760 JVYIJQVQZQASDK-JYFHCDHNSA-N 430.456 4.614 0 1 IJAF COC(=O)[C@H](C)[C@@]1(c2cccc(Br)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587505692 VHLHFXMQLFCHLQ-LFVRLGFBSA-N 443.337 4.998 0 1 IJAF O=C(O)c1ccc2c(c1)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1-2 587610065 PJORLSMKEKBEKN-WNCULLNHSA-N 436.419 4.976 0 1 IJAF COc1ccc(Br)cc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587676857 GHCFGGCCRKOZPJ-XYZCENFISA-N 429.127 4.983 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2cc(C=O)n(C)c2)(c2ccccc2F)N1 587726951 MTDKBAGFMBQWKY-DMZKTXOQSA-N 445.307 4.704 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C/N(C)C)(c2cccc3ncoc23)N1 587742115 QBWKWAUPWMLXDQ-PKYBFINWSA-N 430.321 4.583 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](CCCNC(=O)OCc2ccccc2)N1 587756999 TXOYUPVLBAAPQL-VLIAUNLRSA-N 435.337 4.870 0 1 IJAF O=C(Cc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1)OCc1ccccc1 587782905 ZYFJVUHOQLYXBD-UHFFFAOYSA-N 429.192 4.510 0 1 IJAF COC(=O)c1cc([C@@]2(c3ccccc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c[nH]1 587794200 UAIWINPIVHNNRY-WHEQGISXSA-N 443.316 4.529 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(OCCCC(=O)O)c2)N1 587797551 WAPQSCHSXGGNCC-ZSEKCTLFSA-N 436.321 4.630 0 1 IJAF CC[C@]1(Cc2nc3cc(Br)cc(C(=O)O)c3[nH]2)CC(=O)c2ccccc2C1 587960661 MXOOHOWTDKMNEB-OAQYLSRUSA-N 427.298 4.792 0 1 IJAF Cc1ccc([C@@]2(CCCCC(=O)O)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1C 962720551 ZWXODVOUMJRSNQ-NFBKMPQASA-N 433.470 4.838 0 1 IJAF Cc1ccc2[nH]cc([C@@]3(C(F)(F)F)N[C@@H](C(=O)C(F)(F)F)Cc4ccccc43)c2c1 962729903 KZEMPVLTYNJWNQ-MJGOQNOKSA-N 426.360 4.928 0 1 IJAF CC(C)c1nn(C)c2c1[C@@](CC(=O)C(F)(F)F)(c1ccc(Cl)c(Cl)c1)NCC2 962922018 VHTHJCOTJGRUJE-GOSISDBHSA-N 434.289 4.761 0 1 IJAF Cc1cccc([C@]2(c3ncccc3C)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1 962956140 BMEPKJZYFOORFK-MBSDFSHPSA-N 428.866 4.521 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(c1cccc(F)c1)c1cccc(OC(C)=O)c1 963612547 SCUCBAJUQYZKDJ-QMTYFTJSSA-N 435.495 4.594 0 1 IJAF CCCCCCn1c(=O)c(C(=O)Nc2ccc(C(=O)NCCC)cc2)c(O)c2ccccc21 1772615941 GMUCAPMEMSTWJX-UHFFFAOYSA-N 449.551 4.680 0 1 IJAF COC(=O)N1CC=C(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1 1857585117 UNRNOLMTCAKIKM-UHFFFAOYSA-N 427.888 4.527 0 1 IJAF COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccsc3)cc2)CC1 1857607636 VUSBFQZSDADXBE-UHFFFAOYSA-N 449.620 4.756 0 1 IJAF CCCC=CC=CC[C@@H]1C[C@@H]2C=CC(C)=C[C@@H]3C=C[C@H](O)[C@H](O)[C@H]3C(C)=CC=C[C@H]2C(=O)N1 2356626309 SBSRDDBYEIPHHD-FQMLFWBJSA-N 449.635 4.953 0 1 IJAF Cc1cc([C@@H]2[C@H](C(C)C)CC[C@]2(C)CC(=O)O)c2c(c1Br)O[C@@H](C)NC2=O 2356672077 VXOZBGHKRBOOAB-WCFVVXCVSA-N 438.362 4.856 0 1 IJAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2356692900 ORXKASWXOVPKDV-ABZOWLNXSA-N 430.629 4.685 0 1 IJAF O=C(NCCc1cccc(Cl)c1)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 12439413 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COc1ccccc1CCNc1nc(NCc2ccccc2)c2cc(OC)c(OC)cc2n1 82126181 KZXIOOKCXIYLKL-UHFFFAOYSA-N 444.535 4.922 0 1 IJAF COc1ccc(OC)c(-c2csc(NCCCC(=O)NCCc3ccccc3F)n2)c1 82195725 QBHCGVUWBLRBIA-UHFFFAOYSA-N 443.544 4.517 0 1 IJAF N[C@H]1CCC[C@@H](c2ccncc2CC(=O)c2ccc(F)c(-c3cccc(F)c3F)n2)C1 96177720 UYSGCJWATAEVDA-ZBFHGGJFSA-N 425.454 4.971 0 1 IJAF Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1 102208178 XRINECGRTXQARS-OYRHQHFDSA-N 449.643 4.926 0 1 IJAF CCOC(=O)[C@@H](C)Sc1nc2cc(N3C(=O)c4ccccc4C3=O)c(Cl)cc2s1 103202385 HETQMQNUBJIVCQ-SNVBAGLBSA-N 446.937 4.794 0 1 IJAF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 137725947 SGIUWJFIDDJBAS-TXKSHASPSA-N 436.677 4.525 0 1 IJAF COc1cc(F)ccc1-c1nc(Nc2cccc(C[S@](=N)(=O)C3CC3)c2)ncc1F 206905666 ARWADAMVSZOLNL-PMERELPUSA-N 430.480 4.883 0 1 IJAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1cc(-c2ccc(Cl)cc2)on1 218304814 GQYRXSSAUNIXGN-MQIPJXDCSA-N 431.855 4.641 0 1 IJAF O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)n3ccncc23)cc1 473101698 KLVMTXDMJCHLSM-UHFFFAOYSA-N 445.784 4.998 0 1 IJAF COc1ccc(-n2cc([C@@]3(C)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)cn2)cc1 587337507 BAVPDZYBEMZEPJ-AZGAKELHSA-N 444.462 5.000 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(CCCc3nn(-c4ccccc4)nc32)[C@H]1c1ccc(F)cc1 587342625 OOLVMAPYHKJZEF-OZXSUGGESA-N 441.462 4.703 0 1 IJAF CCOC(=O)c1[nH]c2c(c1C)[C@@]1(CCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587344124 FSNKGKYXUUMLKP-BKMJKUGQSA-N 449.478 4.935 0 1 IJAF C[C@]1(c2ccc(N3CCOC3=O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587349235 YMYMQYPNKJZOMZ-RCZVLFRGSA-N 433.435 4.762 0 1 IJAF COc1cc2c3c(c1)O[C@](C)(c1cc4cc(OC)cc(Br)c4o1)[C@@H](C2)C3=O 587419017 VYPCVGBYUDTTLP-QKKBWIMNSA-N 429.266 4.875 0 1 IJAF Cc1ccc(NC(=O)[C@H](N=O)[C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)c1 587575738 CWAKBAJFHRTOND-GRYUFTJMSA-N 446.459 4.503 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCCN(C(=O)OCc1ccccc1)C2 587581166 GKULRQIZUIHFAA-GJZUVCINSA-N 445.471 4.525 0 1 IJAF Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)c1cc(Br)ccc1O 587620501 DMESHQGYCBOQRB-UHFFFAOYSA-N 449.102 4.814 0 1 IJAF COc1ccc(Br)c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587679348 QLMWWZSBIRIGMA-XLFHBGCDSA-N 429.127 4.983 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(-n3cncn3)cc2Cl)N1 587692349 GXRNFSWVMLQHGB-JEOXALJRSA-N 435.728 4.620 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCCC(=O)O)(c2cc(F)cc(F)c2)N1 587730234 JHELWRNGADXZHI-BIBXISHDSA-N 442.275 4.899 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3nc(-c4cccnc4)ncc32)N1 587778231 LSFREOZEQFHTDR-DMZKTXOQSA-N 439.332 4.554 0 1 IJAF COC(=O)c1sc2ncc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2c1C 587860042 ZLRMCYHYVBOZGZ-XYZCENFISA-N 449.345 4.917 0 1 IJAF O=C(O)c1ccnc(-c2ccc([C@@H]3NC4(CC4)Cc4ccc(Br)cc43)cc2)c1 961617341 VFKYOOKQWSMHGO-NRFANRHFSA-N 435.321 4.977 0 1 IJAF CC(C)Oc1ccc([C@@H]2N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1Cl 962629956 GTJLXCCJNZEGDG-WMZOPIPTSA-N 429.822 4.714 0 1 IJAF COc1ccc([C@]2(c3c(N)sc4c3CCC4)N[C@@H]3CC[C@H]3c3ccc(OC)cc32)cc1 962999447 YDXHKEHQHGIXHA-WSNOQYBDSA-N 432.589 4.977 0 1 IJAF Cc1cccc(N(C(=O)c2ccc[nH]2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)c1C 1857610019 ZUAISHFDHGLMOT-XMMPIXPASA-N 430.552 4.864 0 1 IJAF CNc1nc2cnc(Nc3ccc(OC)cc3C)cc2n1-c1cc(OC)c(OC)c(OC)c1 82081922 UHOPKZUMWVYDBZ-UHFFFAOYSA-N 449.511 4.549 0 3 IJAF CCOC(=O)[C@@H]1[C@H](C)[C@@H](C(C)(C)C)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1 169298577 SRUTXTKEGAJHMS-MKWLTTDUSA-N 443.609 4.971 0 3 IJAF CC[C@@H](C)[C@@H](CO)NC(=O)c1c(C(C)(C)C)noc1-c1cc(Br)ccc1F 775643 KNAFQOHSCDPUDC-IAQYHMDHSA-N 441.341 4.678 0 1 IJAF CCN(CC)C(=O)c1cccc(Oc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)c1 13612118 YOVVTBDGHWCNBU-UHFFFAOYSA-N 428.492 4.603 0 1 IJAF Cc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(C3CCCCCC3)CC(=O)N21 15954253 RPGHJCQAGNWENJ-SHQCIBLASA-N 441.575 4.884 0 1 IJAF biogenic CCc1nc(Oc2cc(C)ncn2)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OCCF 28956490 PFCPSCXSKDSMJY-RBBKRZOGSA-N 437.519 4.556 0 1 IJAF CC(=O)N1[C@H]2CCC[C@@H]1C=C(CN1CCC(Nc3ccc4cc(Cl)ccc4n3)CC1)C2 29129409 YJVGVOJVWTYFEB-PKTZIBPZSA-N 439.003 4.864 0 1 IJAF CN(C)c1nc(C(F)(F)F)nc2c1ncn2Cc1cccc(OCc2ccccc2)c1 29475379 PXQPLLMRWSRGDS-UHFFFAOYSA-N 427.430 4.538 0 1 IJAF C[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O 40566947 HTBCIOACXYNFLJ-KNQFCDCNSA-N 448.559 4.522 0 1 IJAF COc1ccc(Br)cc1/C=C/C(=O)Nc1cccc([C@H]2CCCN(C)C2)c1 45231054 NHHLHMPFLPKCHW-MZEUMTGBSA-N 429.358 4.919 0 1 IJAF COc1ccc(C(=O)c2coc3c(Br)cc(O)c(Br)c23)cc1 72175304 LOHRMLKILGRBGI-UHFFFAOYSA-N 426.060 4.903 0 1 IJAF Nc1cc(NS(=O)(=O)c2ccccc2)cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)c1 95574721 SYKRQJDYTBBJQM-UHFFFAOYSA-N 441.516 4.675 0 1 IJAF O=C(c1cccc(F)c1)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO 95874399 MTDHGYGNXMBEAG-PVHODMMVSA-N 444.550 4.558 0 1 IJAF O=C(O)c1ccnc(-n2nccc2OCc2ccc(F)cc2CCc2ccc(F)cc2)c1 146745397 OYXGRLHUDVMFKK-UHFFFAOYSA-N 435.430 4.608 0 1 IJAF CC(C)(C[C@@](O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccccc1 168935973 QDMKBJCCHCGTOQ-QHCPKHFHSA-N 447.501 4.603 0 1 IJAF CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H]5CCCC[C@@]54C(C)=O)[C@@H]3CC(=O)[C@@]2(O)C1 169290482 DMAXEADUOQCSHM-GGQKQLIESA-N 444.612 4.630 0 1 IJAF C[C@H]1CC[C@]2(OC1)O[C@H]1[C@@H]([C@H]2C)[C@@]2(C)CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@H]2[C@H]1O 257409726 DTLPXUYYRJZGLM-VVYXNIQFSA-N 432.645 4.765 0 1 IJAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4CC[C@H]3[C@H]2c2ccccc2Cl)cc1 299866375 OSUYLEWFDXTOCS-NFBKMPQASA-N 437.952 4.515 0 1 IJAF O=[S@](CCCc1nc2c(F)c(F)c(F)c(F)c2[nH]1)c1ccc(Br)cc1 586960359 PAWYSKJXKRAJGU-RUZDIDTESA-N 435.240 4.622 0 1 IJAF CN(C)CCOc1ccc2nc(C[S@@](=O)C(c3ccccc3)c3ccccc3)[nH]c2c1 586961025 RURWATUXXBSEHH-WJOKGBTCSA-N 433.577 4.542 0 1 IJAF COc1ccc(-c2nnc(-c3ccc4nc([C@H](C)Sc5ncccn5)[nH]c4c3)o2)cc1 586964187 XUFJKBYHOMZSOM-ZDUSSCGKSA-N 430.493 4.932 0 1 IJAF CC(C)(C)OC(=O)N1CCc2scc(-c3nc4cc(Br)ncc4[nH]3)c2C1 587031071 AJAPABNPWZHTIP-UHFFFAOYSA-N 435.347 4.742 0 1 IJAF COc1cc2nc(-c3cc(OC)c(OC)cc3NC(=O)c3ccccc3Cl)[nH]c2cn1 587056567 JAURXFZWQXIESL-UHFFFAOYSA-N 438.871 4.556 0 1 IJAF CC[C@H](C)n1ncc(I)c1-c1nc2cc(Br)ccc2[nH]1 587181587 WJNWLSISKCIDPT-QMMMGPOBSA-N 445.102 4.765 0 1 IJAF O=C1Oc2cc(O)ccc2C(=O)[C@@H]1[C@H](Cc1cc2c3c(cccc3n1)CC2)c1ccccc1 587216714 KLEPNHJWSCXPSS-GJZUVCINSA-N 435.479 4.783 0 1 IJAF C[C@@]1(CC(=O)Nc2ccc(F)cc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587328694 BWTQJBAFHUOPJK-VWNXMTODSA-N 441.405 4.956 0 1 IJAF C[C@@]1(c2ccc(N3CCC(O)CC3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342276 CYUTZSRJOOAHKI-BDYUSTAISA-N 447.506 4.767 0 1 IJAF C[C@]1([C@H]2CN(Cc3ccccc3)CCO2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342492 FBAWKKKLNMRPOE-CMTIAEDTSA-N 447.506 4.550 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1sc(C=O)c(Br)c1Br)O2 587411339 SUQKQZVCRXXRCS-SNVBAGLBSA-N 445.132 4.683 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1ccc(Cn4nc(C(F)F)cc4C(F)F)o1)[C@@H](C2)C3=O 587424019 WHFIGZHKBFRNIK-BUXKBTBVSA-N 436.361 4.897 0 1 IJAF COc1cc2c3c(c1)O[C@]1(c4cccc(CC(=O)O)c4Oc4c1ccc(C)c4C)[C@@H](C2)C3=O 587454389 TUQCLHQYHMRRSZ-DCFHFQCYSA-N 442.467 4.736 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OCC(=O)N3CCC(C)CC3)cc1)CC2=O 587478087 ZSBOSDKSHCRSJN-DEOSSOPVSA-N 437.536 4.689 0 1 IJAF C[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587582681 MZKMXMINCKCYOD-YNSGVOSJSA-N 439.508 4.760 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc3c(c2)CCO3)(C(F)(F)F)N1 587709362 LLKQIJMYSXZBFM-XTZNXHDOSA-N 430.239 4.863 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(=O)Nc2ccc(F)cc2F)N1 587724842 LZXXDVCNDSDNCV-OVWNDWIMSA-N 427.264 4.645 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(N3CC(C)(C)C3=O)c2)N1 587759628 HHBTZKQSCCYMHW-DMZKTXOQSA-N 431.349 4.759 0 1 IJAF O=C(c1ccccc1Cl)N1CCC2(CC1)c1ccsc1CCN2Cc1cccnc1 962997924 MYHNCYMHKKBOIY-UHFFFAOYSA-N 437.996 4.986 0 1 IJAF C[C@@]1(c2ccccc2Br)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963175509 LYFHKXIVFABROK-WBVHZDCISA-N 448.666 4.984 0 1 IJAF C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@]2(C)Cc3sc(-c4cccnc4)nc3[C@H](C)[C@@H]2[C@@H]1O 2356321037 ISJAFDPLUUUACT-VMVDDMIVSA-N 439.625 4.517 0 1 IJAF CC(=CCN1CN(C)c2ncnc(N)c21)CC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C 2356867000 VQGWWPUXHLIBOV-KYVQNOJUSA-N 441.664 4.993 0 1 IJAF O=C(NCCc1ccc(F)cc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccsc1 768634 JKFRLRDQZJTVMO-CTNGQTDRSA-N 428.916 4.991 0 1 IJAF Clc1ccc(CN2CCC(CNCc3cccc(-n4cccn4)n3)CC2)cc1Cl 13782320 WTGWAXARHGKSDU-UHFFFAOYSA-N 430.383 4.576 0 1 IJAF CC[C@@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CC[C@H]1CC(=O)NCc1cccnc1 25430853 CEVBHOIONBPNPK-MSOLQXFVSA-N 448.489 4.687 0 1 IJAF biogenic CCOc1ccc(F)c(CCNC(=S)Nc2nc(C(F)(F)F)cs2)c1Cl 27426367 LZVOJINPOXPCMF-UHFFFAOYSA-N 427.876 4.882 0 1 IJAF O=C1C[C@H](O)C[C@@H](/C=C/c2cnc3c(F)c(F)c(F)cc3c2Sc2ccccc2)O1 28876019 IXRHYCAJKTYFPY-JLVOYYQZSA-N 431.435 4.883 0 1 IJAF CCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)CCl)cc2)n1 35491006 JLUXUIQSVWFWAC-UHFFFAOYSA-N 425.703 4.817 0 1 IJAF CC(C)[C@H](N)c1cccc(F)c1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1 40956607 BBCHXERJCYULCI-VGSWGCGISA-N 431.983 4.662 0 1 IJAF C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@H]1CCCN(C(=O)Oc2ccccc2)C1 45261113 DHPVHQFCJDYBNK-OALUTQOASA-N 442.523 4.527 0 1 IJAF Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2cc(F)ccc12)c1cccc(Cl)c1 45506319 MLZCEHOJLAYYFJ-UHFFFAOYSA-N 427.888 4.933 0 1 IJAF COc1ccc(Br)c2nc(-c3ccc(C(C)C)cc3)n(CC(=O)N(C)C)c12 58582189 KNMAUMNVOMJGPE-UHFFFAOYSA-N 430.346 4.686 0 1 IJAF CC[C@@H]1C[C@H]1C(=O)Nc1snc(-c2ccc3nn(C)cc3c2)c1-c1cccc(N(C)C)n1 95590248 LOVIYIVYLOJFCE-RHSMWYFYSA-N 446.580 4.809 0 1 IJAF CC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)c1ncco1)c1ccc(C(C)(C)C)cc1 95596198 DHFSVLXJSGMOHT-FQEVSTJZSA-N 434.540 4.670 0 1 IJAF O[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCCC4)c3n2)CC1 101469895 INUQHONAOUHTRF-FZNQNYSPSA-N 428.487 4.679 0 1 IJAF CC(C)CC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 118925039 DEBSZCRVYDZETE-UVDIOJNKSA-N 434.661 4.589 0 1 IJAF C[C@@H]1CC(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)=C[C@H](O)C1 140191184 MFQHDSGLLLJSPV-UKRRQHHQSA-N 439.437 4.987 0 1 IJAF O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4cc(F)c(F)cc4[nH]3)ccnc2N1 150325362 WOTKHIKKUSBOHB-FKBYEOEOSA-N 446.413 4.555 0 1 IJAF COc1ccccc1[C@@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2cc(C)no2)cc1 169695854 YQAFMSIZNYISEV-DNQXCXABSA-N 446.503 4.547 0 1 IJAF Cn1nccc1CNC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1 169710416 MZICQWSWZFRBTD-FQEVSTJZSA-N 446.532 4.665 0 1 IJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nc1-c1cc(C)ccc1Cl 203883555 PYAFITXUWFDBTI-FQEVSTJZSA-N 438.911 4.973 0 1 IJAF O=C(O)/C=C\c1ccccc1-c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 586879299 KVVYNPUFFPPQRR-WAYWQWQTSA-N 427.176 4.989 0 1 IJAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3cnc4ccccc4c3[nH]2)CC1 586954362 HOARXOVLZPYDNW-UHFFFAOYSA-N 442.544 4.833 0 1 IJAF CC(C)(C)OC(=O)NCc1nc(-c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cs1 587014776 YTIXUMVJAHCQGY-UHFFFAOYSA-N 434.521 4.942 0 1 IJAF O=C(Cc1ccsc1)N1[C@H](c2nc3c(Br)ccnc3[nH]2)C[C@H]2CCCC[C@H]21 587024928 CREYPLWIABHRDF-BMFZPTHFSA-N 445.386 4.857 0 1 IJAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3cc4c(cc3[nH]1)NC(=O)CC4)N2 587030359 CNSINZJDZOXFJX-AXLKIAQESA-N 439.566 4.575 0 1 IJAF C[C@@]1(c2ccc(OCCC(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345505 FOXZCBSNKCDTOO-ZCYQVOJMSA-N 436.435 4.659 0 1 IJAF COc1cc(OC)c2c(c1)OCC[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587359893 SSRLDDHOSJRPBJ-DHLKQENFSA-N 436.435 4.585 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(=O)n(Cc3cccc(C(F)(F)F)c3)c1)O2 587381733 KRFQPZGHZQPJQH-HXUWFJFHSA-N 428.410 4.513 0 1 IJAF CCCc1c(O)ccc2c1O[C@H]([C@@H]1[C@H](C)CN(C(=O)OC(C)(C)C)CC1(F)F)CC2=O 587466922 QJJNWKFTCLPCOF-VMDGZTHMSA-N 439.499 4.817 0 1 IJAF CCCCNS(=O)(=O)c1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587534244 XVQRCJSDYBGYHS-DEOSSOPVSA-N 427.566 4.524 0 1 IJAF Cc1nn(C)c(Oc2ccccc2)c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581512 LTIABPLLOILBGO-XUZZJYLKSA-N 428.444 4.929 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(N3CCCCC3)ccc2N)N1 587767173 QTGRDZXDVZWTHB-JLCFBVMHSA-N 432.381 4.958 0 1 IJAF CCOC(=O)c1[nH]c2c(c1C)[C@@]1(CCC2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587788753 AAKSJPGVUIJFMT-MQJDWESPSA-N 435.337 4.516 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Cc1nc(-c2ccccc2)cs1 587869641 ORRVZDVBKYNZKB-UHFFFAOYSA-N 444.438 4.979 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@H](C)Oc1ccc(Br)cc1 587869721 QFJXVEYOSBJJOY-ZDUSSCGKSA-N 433.277 4.958 0 1 IJAF CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1-c1nc2c(O)nc(S)nc2[nH]1 587949338 SFNJSUCQBLAXEI-DVOMOZLQSA-N 426.542 4.632 0 1 IJAF COc1cc2c(cc1OC)[C@]1(C[C@H]3CC[C@@]1(CS(O)(O)O)C3(C)C)N(C)[C@@H](C)C2 962630607 NNVVOMDNFDHDQR-RKGQZRNOSA-N 425.591 4.825 0 1 IJAF COc1cccc([C@]2(c3ccc(C)c(C)c3)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)n1 962633382 SZEWXTVMUARNEA-WINIVTDRSA-N 432.564 4.893 0 1 IJAF Cn1c([C@]2(c3ccncc3)c3ccsc3CCN2Cc2ccco2)nc2ccccc21 962712849 WEQOJGRXRQZPFV-VWLOTQADSA-N 426.545 4.973 0 1 IJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(CC(=O)c1ccc(C)cc1O)c1cccc(F)c1 963611124 PPIITGUNLCLSGG-XGCWNURASA-N 449.522 4.908 0 1 IJAF CC(C)N1CCc2c(sc(NC(=O)CCN(C)C)c2-c2nc3ccccc3s2)C1 1857614339 CCQHHEXIJAMQDJ-UHFFFAOYSA-N 428.627 4.682 0 1 IJAF Nc1ccc(-c2cn(-c3ccc(-n4nc(C(F)(F)F)cc4C(F)(F)F)cc3)nn2)cc1 1857749428 YPOFXUQHRQWJNT-UHFFFAOYSA-N 438.335 4.740 0 1 IJAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(F)cc3)N2C(=O)N1c1ccccc1F 1911576549 YTCVHZUGAOACSA-GGAORHGYSA-N 429.426 4.929 0 1 IJAF CCOc1cccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2ccc(F)cc2)c1 4049945 RCPWIGXJHMSSKE-ILBGXUMGSA-N 432.495 4.675 0 1 IJAF COc1ccc(CN2C[C@@H]3C[C@H](C2)Cn2c3ccc(-c3ccc(SC)cc3)c2=O)cc1 25415356 NUZABJNQXLGKKC-CTNGQTDRSA-N 432.589 4.865 0 1 IJAF biogenic CCC1(CC)C(=O)N(C(=O)NCc2ccc3ccccc3c2)[C@@H]1Oc1ccc(C(=O)O)cc1 27201814 YECNZYAJEMKVDA-XMMPIXPASA-N 446.503 4.801 0 1 IJAF CC(C)(Oc1ccc(F)cc1)[C@H]1OC[C@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27762036 GIBSMNWSGDDKDB-JXPHEJSSSA-N 429.488 4.920 0 1 IJAF C[C@H]([C@H](c1ccc2cc(OCc3cccc(C(=O)O)c3)ccc2c1)n1ccnc1)N(C)C 28344228 LUDUPPNOCMHNSY-IQGLISFBSA-N 429.520 4.853 0 1 IJAF COc1cc2c(cc1OC)Oc1ncnc(Oc3cccc(Br)c3)c1NC2 38149520 KUIZDOBZXZUKOL-UHFFFAOYSA-N 430.258 4.766 0 1 IJAF CC[C@@H](Nc1nsnc1Nc1cccc(C(=O)N(C)C)c1O)c1cc(F)cc(F)c1 40873647 VYNNVKYGDFKCFE-OAHLLOKOSA-N 433.484 4.531 0 1 IJAF CC1=C2C[C@H]3[C@@H](CC[C@@H]4CNC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C 40935431 ADYVSNMICSBZKS-ZHWAPKMDSA-N 440.672 4.837 0 1 IJAF COc1cccc(OCCNC(=O)c2cnc3c(-c4ccc(C(C)C)cc4)cnn3c2C)c1 40950731 KCKYKKXTUFYWJX-UHFFFAOYSA-N 444.535 4.646 0 1 IJAF Cc1ccc(NC(=O)CSc2nc(Cc3c(Cl)cccc3Cl)cc(=O)[nH]2)cc1 45348494 HFLSICOYQJAKGZ-UHFFFAOYSA-N 434.348 4.707 0 1 IJAF O=C1c2ccccc2[C@@](O)(c2ccc(Cl)cc2)N1Cc1ccc(Br)cc1 66111889 QAMBGJZBFAREOH-NRFANRHFSA-N 428.713 4.952 0 1 IJAF COc1cc2c(cc1OC)C1=NN(C(=O)Nc3c(C)cccc3C)[C@H](c3ccncc3)[C@H]1C2 72183555 GEHMVLFTYSTJHJ-NBGIEHNGSA-N 442.519 4.881 0 1 IJAF O=C(c1ccc(-c2cccc(OCCN(CCO)C3CCCCC3)c2)cc1)N1CCCC1 84687334 MOTATCZWNXQAJJ-UHFFFAOYSA-N 436.596 4.595 0 1 IJAF Nc1ccccc1NC(=O)c1ccc(NCC(=O)Nc2cc(Cl)ccc2Cl)cc1 84710330 SIMVBYSETYUKRN-UHFFFAOYSA-N 429.307 4.879 0 1 IJAF CC(=O)NC[C@@H](CCN1[C@@H]2CC[C@@H]1CC(n1c(C)nc3ccccc31)C2)c1ccccc1 169345823 IDAYNWXXFKJJNC-WXFUMESZSA-N 430.596 4.823 0 1 IJAF Fc1ccccc1Cc1c2[n+](cc3c4c(ccc13)OCO4)CCc1cc3c(cc1-2)OCO3 299825687 JGRLMVNUTBQKIJ-UHFFFAOYSA-N 428.439 4.538 0 1 IJAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4CC[C@@H]3[C@H]2c2ccccc2Cl)cc1 299866376 OSUYLEWFDXTOCS-NZQKXSOJSA-N 437.952 4.515 0 1 IJAF C[C@H]1CC[C@@H](Oc2ccnc3c(Cl)cccc23)CN1C(=O)c1ccccc1-n1nccn1 299871768 ZFKMJBBAZNIETE-DLBZAZTESA-N 447.926 4.541 0 1 IJAF Brc1cnc(Br)c2[nH]c([C@H]3SCCc4sccc43)nc12 587037142 SKMPVUZWERRYIM-NSHDSACASA-N 431.178 4.923 0 1 IJAF CCOC(=O)Cc1ccc2[nH]c(-c3noc(C)c3COc3ccc(Cl)cc3)nc2c1 587075060 FBJJYZMWSNZHFR-UHFFFAOYSA-N 425.872 4.864 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1cn(CC(=O)Nc4ccccc4)c4ccccc14)[C@@H](C2)C3=O 587432226 VCSLRZMFHZYSDZ-CCLHPLFOSA-N 438.483 4.777 0 1 IJAF COc1cc2c3c(c1)O[C@](CCCOC(=O)c1ccc(O)cc1)(c1ccccc1)[C@@H](C2)C3=O 587443131 UJKKFQKRXRFKOD-WXVAWEFUSA-N 444.483 4.681 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCC=C(NNc1ccc(F)cc1)C2 587568206 DNOZVQLWGOBBPS-WIOPSUGQSA-N 432.451 4.916 0 1 IJAF COc1ccc(-c2ncc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cn2)cc1 587586921 LRNBUIBNSXGALH-XUZZJYLKSA-N 426.428 4.561 0 1 IJAF CCOc1ccc(-c2nn(-c3nc4ccccc4o3)c(=O)c3ccccc23)cc1OCC 587670472 ZBMSBCKZOPXZPK-UHFFFAOYSA-N 427.460 4.991 0 1 IJAF Cc1c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2n1CC(=O)O 587752405 DAYWNNWIIZZSDV-WIUDPPPLSA-N 431.305 4.560 0 1 IJAF COCCn1cc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587756870 MOMOJOBACOUYOH-JLCFBVMHSA-N 431.349 4.987 0 1 IJAF COc1ccc(OC)c(-c2n[nH]cc2[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587791683 GXSLRDWPYUHKGG-WIUDPPPLSA-N 446.320 4.619 0 1 IJAF COc1cc(OC)c([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C(C)=O 587808854 QZIJWZBFCWYXMW-FIKIJFGZSA-N 436.321 4.606 0 1 IJAF CCOC(=O)C1=CN2CCCc3cccc(c32)[C@]12NCCc1cccc(-c3ccccc3)c12 962662676 LZFUJTWNBWXEND-LJAQVGFWSA-N 436.555 4.956 0 1 IJAF CCc1ccccc1[C@@]1([C@H]2CC[C@@H](C(=O)O)C2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962761252 HHTIKQXMGMZPAW-CVOKININSA-N 445.481 4.639 0 1 IJAF COc1ccccc1C[C@@H]1c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963903945 LKUHZZCTVXIYEQ-TZIWHRDSSA-N 425.525 4.924 0 1 IJAF CC(=O)Nc1nc(C)c(-c2cn(S(=O)(=O)c3cccc4ccccc34)c3ccccc23)[nH]1 1857607877 TUGJURBKXKKVGO-UHFFFAOYSA-N 444.516 4.688 0 1 IJAF CC=C(C)C(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)[C@@H]1O 2356337101 VLFYYOVMWNJQBE-VLGDCOIQSA-N 442.688 4.937 0 1 IJAF CC=C(C)C(=O)OCC1=CCC[C@@H]2[C@]1(C(=O)O)CC[C@H](C)[C@@]2(C)CCC1=CCOC1=O 2356620349 OCFZXDSINAWITG-WAKVWTGMSA-N 430.541 4.603 0 1 IJAF COc1ccc(NC(=O)c2cc([C@H]3CCCCN3C(=O)c3cccs3)on2)c(C)c1 61905051 YAKKYKRQOKUMED-GOSISDBHSA-N 425.510 4.673 0 3 IJAF O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3ccccc23)CC1 13528658 OCYUAKZKASVRCA-UHFFFAOYSA-N 425.492 4.776 0 1 IJAF Cc1ccc(OC[C@@H]2O[C@H](n3cnc4c(NO)ccnc43)C[C@@H]2Oc2ccc(C)cc2)cc1 26294348 LLXQLOZUJIZVBJ-VABKMULXSA-N 446.507 4.663 0 1 IJAF CS(=O)(=O)c1ccc(CSc2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 27524500 CGVROWBQGPUNBZ-UHFFFAOYSA-N 439.537 4.974 0 1 IJAF COc1cc2c(cc1OC)[C@H](CCN1CCN(c3cccc(Cl)c3)CC1)OC(C)(C)C2 27886136 ACVOTXKAZROGCQ-QFIPXVFZSA-N 445.003 4.962 0 1 IJAF CCOc1ccc([C@@H]2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1 28893005 IUSJINNBGHLFTG-SANMLTNESA-N 426.576 4.865 0 1 IJAF CCc1nc(NCc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c2cc(OC)ccc2n1 29466167 RWBDPTFGJRXCOK-UHFFFAOYSA-N 437.507 4.660 0 1 IJAF CCCC[C@H](CNCc1ccccc1)N1CCN(CC(C)C)[C@H](Cc2ccc(O)cc2)C1 45287027 RMCKEXDLSBTPAH-KAYWLYCHSA-N 437.672 4.926 0 1 IJAF COc1ccccc1N1CCN(CCCCC(=O)Nc2ccc(-c3cccnc3)cc2)CC1 45320879 BEDAXORGISKENF-UHFFFAOYSA-N 444.579 4.688 0 1 IJAF O=c1c2[nH]c(Cc3cccs3)nc2n(CC2CCCCC2)c(=O)n1CC1CCCCC1 45358594 RGGGIWJTIITIBV-UHFFFAOYSA-N 440.613 4.699 0 1 IJAF COc1ccc(-c2ccn(-c3ccc(C(=O)O)c(O)c3)c2-c2ccc(C(N)=O)cc2C)cc1 71295878 APARPRRWRUIPGQ-UHFFFAOYSA-N 442.471 4.631 0 1 IJAF COc1ccc([C@@]2(O)C[C@@H](C(=O)O)N(CCC=C(c3ccccc3)c3ccccc3)C2)cc1 95598282 CNCPOKNNPOQCFV-XTEPFMGCSA-N 443.543 4.564 0 1 IJAF COc1ccc(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1OC 96170148 QAXIXDSAUJCPAG-UHFFFAOYSA-N 448.906 4.591 0 1 IJAF CCCc1c(-c2ccccc2)noc1-c1nc(-c2ccc(CN3CC(C(=O)O)C3)cc2)no1 140603676 BWKUVASDAJWATN-UHFFFAOYSA-N 444.491 4.528 0 1 IJAF CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nc(C)c(C)s3)nc21 169063813 IHSTUTBJVPZZHZ-UHFFFAOYSA-N 449.584 4.527 0 1 IJAF in-vitro COc1ccc(CN2CCN([C@@H](c3cccc(Cl)c3)[C@@H](O)c3ccccc3)CC2)cc1 169330070 CSEVJWAAMYAHOW-UIOOFZCWSA-N 436.983 4.941 0 1 IJAF COc1ccc2cc([C@@H](C)c3nc4s/c(=C\C=C\c5ccccc5)c(=O)n4n3)ccc2c1 299869651 VABZOHMLTVVZBC-SNXFXUOSSA-N 439.540 4.677 0 1 IJAF O=S(=O)(/C=C\c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1)c1ccccc1 586924298 ORSMTNHHISHPIE-SREVYHEPSA-N 447.232 4.669 0 1 IJAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2cc(Br)ccc2[nH]1 587000758 UKOWGNIHKHLBBN-UHFFFAOYSA-N 436.059 4.567 0 1 IJAF CCCOc1cc2nc(CNC(=O)c3cc4c(s3)CCC4)[nH]c2cc1Br 587034220 DPTPQUUAXRTGTE-UHFFFAOYSA-N 434.359 4.594 0 1 IJAF CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4cc5nc(O)[nH]c5cc4[nH]3)c(Cl)cc12 587078495 SINBPPIKGBQKBS-SNVBAGLBSA-N 438.871 4.997 0 1 IJAF CCCc1cc(=O)oc2cc(O[C@@H](C)c3nc4ccc(C(N)=O)cc4[nH]3)c(Cl)cc12 587078582 WJQMZBLZJWRERV-NSHDSACASA-N 425.872 4.514 0 1 IJAF O=C(O)CCN(CCc1nc2cccc(OCc3ccccc3)c2[nH]1)Cc1ccccc1 587194011 XEFQMSBTQOIFMN-UHFFFAOYSA-N 429.520 4.661 0 1 IJAF O=C1Oc2ccccc2C(=O)[C@H]1[C@@H](Cc1cc2c3c(cccc3n1)CC2)c1ccc(O)cc1 587216343 ACWHFJSEKVNSHK-BKMJKUGQSA-N 435.479 4.783 0 1 IJAF O=C1Oc2ccccc2C(=O)[C@@H]1[C@H](Cc1cc2c3c(cccc3n1)CC2)c1ccc(O)cc1 587216344 ACWHFJSEKVNSHK-GJZUVCINSA-N 435.479 4.783 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc(Br)cc(Br)c1N)O2 587379210 ZZXBXTRSKLDMOH-KRWDZBQOSA-N 440.135 4.565 0 1 IJAF COc1cc2c3c(c1)O[C@@](CCc1ccccc1)(c1ccccc1OC[C@H]1CO1)[C@@H](C2)C3=O 587457174 ZWZPRHVNLCAGOV-CNISOWAESA-N 442.511 4.749 0 1 IJAF C[C@@]1(c2ccc(-n3cncn3)cc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587545842 PQCJEJYWGYORIT-REWPJTCUSA-N 433.851 4.503 0 1 IJAF O=C(Oc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1)c1ccco1 587617410 PJYUDCHZRCWZIO-URXFXBBRSA-N 428.396 4.907 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]32)N1 587774905 QLSFOCSDONBVSX-HHNICDRHSA-N 439.369 4.595 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(OCCCC(=O)O)cc2)N1 587792991 MNOIWARJHFZHSS-ASSNKEHSSA-N 436.321 4.630 0 1 IJAF COc1cc([C@@H]2C3=C(O)CCCC3=Nc3nc(-c4cccc(C)c4)nn32)cc(OC)c1OC 618016710 BXBJCYHINDOYHH-JOCHJYFZSA-N 446.507 4.951 0 1 IJAF COc1ccc(C(C)(C)C)cc1[C@H]1N[C@@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962694433 HBALDJCJMRXZGR-MJGOQNOKSA-N 425.422 4.839 0 1 IJAF CC(C)(C)OC(=O)N1CC(=C[C@@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)C1 962957467 NQJFVSMQIWNQPQ-IBGZPJMESA-N 438.490 4.575 0 1 IJAF O=C(C[C@]1(c2ccccc2)c2ccc(F)cc2C[C@H]2CCCN21)Nc1ccc2c(c1)OCO2 963100646 KNXKEIDDHIENIX-AMGIVPHBSA-N 444.506 4.847 0 1 IJAF Cc1ccc([C@@]2(c3ccc(CN4CCCC4)cc3)NCCc3c(C(=O)O)cccc32)cc1 963131097 MLISKJWUYFVGPE-NDEPHWFRSA-N 426.560 4.727 0 1 IJAF COc1ccc(CN2C[C@@H](C)N(C(=O)NCc3ccccc3)[C@@H](C)c3ccccc32)cn1 1772621954 BTJDQFBAKDDPOT-UXHICEINSA-N 430.552 4.772 0 1 IJAF Cc1cccc(N(C(=O)[C@H]2CCCCN2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)c1C 1857549304 ITFOJVCRNNGWGQ-AOYPEHQESA-N 447.623 4.969 0 1 IJAF O=c1c2cc(F)cc(F)c2oc2c(Cc3ccc4c(c3)OCO4)[nH]c(-c3nccs3)c12 1857645244 JMHPNBHNZPEAEI-UHFFFAOYSA-N 438.411 4.996 0 1 IJAF Cc1ccc(C2=NN=C/C2=C\Nn2c(COc3ccccc3C)nc3ccccc3c2=O)cc1 13119340 QBSYRMSFOXEWOH-LTGZKZEYSA-N 449.514 4.508 0 3 IJAF CCCCC(=O)N1CC=C[C@@H](c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)[C@@H]1C 18142024 GAORUOWJQKTBFH-CYFREDJKSA-N 438.543 4.881 0 3 IJAF CCCCCCC1=NO[C@H](c2cccc3ccccc23)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4294962 JWCFIPAHJRZMQB-WXFUMESZSA-N 435.568 4.639 0 1 IJAF C[C@H]1CCC[C@@H](NC(=O)CNC(=S)N(Cc2ccc(F)cc2)C2CCCCC2)[C@@H]1C 4672568 TVXDYQVOJSRYIB-NJNPRVFISA-N 433.637 4.776 0 1 IJAF CCCCCc1cc(OC)c(OC(=O)c2c(O)cc(OC)cc2CCC)c(O)c1C(=O)O 14685110 WATNDISBDDAASP-UHFFFAOYSA-N 446.496 4.718 0 1 IJAF biogenic Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC[C@H]2SC(=O)NC2=O)cc1 29322829 UBARMQCNVYLALU-OAQYLSRUSA-N 436.533 4.946 0 1 IJAF Cc1ccc(-c2nc(CCC(=O)c3ccc(C[C@@H]4SC(=O)NC4=O)s3)c(C)o2)cc1 29485110 XPNNEAZUFGWQQM-IBGZPJMESA-N 440.546 4.730 0 1 IJAF Cc1cc(C(=O)Nc2cc(-c3c(-c4ccc(F)c(C)c4)nc4cccnn34)ccn2)ccn1 34661893 SMDNOKALZQOTCU-UHFFFAOYSA-N 438.466 4.862 0 1 IJAF COc1c(-c2ccc3c(c2)CN[C@@H]3C)c(F)cc2c(=O)c3c(O)nsc3n(C3CC3)c12 35090253 YYAPVFVWLPPHKD-SNVBAGLBSA-N 437.496 4.631 0 1 IJAF C[C@H](Nc1cncc(Cl)n1)c1cccc(NC(=O)c2cncc(Br)c2)c1 40898394 YNVAWUXFMSZUHQ-NSHDSACASA-N 432.709 4.713 0 1 IJAF OC1(c2ccc(I)cc2)CCN(Cc2cc3ccccc3o2)CC1 53244180 SBRNDJDCLNCYMZ-UHFFFAOYSA-N 433.289 4.521 0 1 IJAF Nc1scc(CN2CCN(c3cccc(F)c3)CC2)c1C(=O)c1ccc(Cl)cc1 73220781 ALBMIWSWBYYXEY-UHFFFAOYSA-N 429.948 4.676 0 1 IJAF Cc1ccc(-c2nc3c(NCc4cccc(F)c4)ncnc3n2CCc2ccccn2)o1 82181653 YNYAJYWGRHUKEH-UHFFFAOYSA-N 428.471 4.784 0 1 IJAF COc1ccc(Cl)cc1-c1ccnc(Nc2ccc(N3CCOCC3)c(OC)c2)c1 95594074 GGIBPOCMZCLEEG-UHFFFAOYSA-N 425.916 4.999 0 1 IJAF CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23C[C@H]4C[C@@H](CC(CC(=O)O)(C4)C2)C3)cc1 100417032 VDXLLEOUOOXMHS-KWVPRUMVSA-N 446.551 4.663 0 1 IJAF Cc1cc(N(C)C)nc(N[C@H]2CC[C@@H](CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)n1 101297047 ZHTHPOGVZDEGHR-PPUGGXLSSA-N 436.387 4.559 0 1 IJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CCc1ccccc1)CC2 144043674 FEJLIRCYWJSLGQ-UHFFFAOYSA-N 447.506 4.646 0 1 IJAF COc1ccccc1CN1CCN([C@@H](c2ccccc2Cl)[C@@H](O)c2ccccc2)CC1 169331667 DTPQACWMXQTIOC-UIOOFZCWSA-N 436.983 4.941 0 1 IJAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC(=O)O[C@]3(C)[C@@H]1[C@H]2C 256966728 SIDPZFOCVWRMEX-CERMYSPZSA-N 446.628 4.699 0 1 IJAF COc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(C(F)(F)F)cc3)n2)cc1 299851449 GLKFHYWFVUWOTN-UHFFFAOYSA-N 439.397 4.609 0 1 IJAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(C(C)(C)C)nc2[nH]1 586936415 MMGSYICQKXIQGR-KRWDZBQOSA-N 446.642 4.645 0 1 IJAF O=C(Nc1ccc(-c2nc3cc4c(cc3[nH]2)OCO4)cc1)c1ccc(Br)cc1 586984810 UUPVTWVHQYPONU-UHFFFAOYSA-N 436.265 4.973 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@H]([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1 587342075 YPKWZTBRQIWRIM-WZSOFCAESA-N 441.499 4.906 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(Cc1ccc(F)cc1)C1CCOCC1 587572638 SYBWPZLNCGMXDN-ZEQKJWHPSA-N 434.463 4.901 0 1 IJAF CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C[C@]1(C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587590921 DFLOTAOJJSQLSR-RNMIHPJCSA-N 437.492 4.655 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Br)cc2C(=O)O)N1 587676270 DQKVNVITGTWNFR-BCTVWOGZSA-N 443.110 4.673 0 1 IJAF COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(Br)c1O 587677742 LMEOLDOBNYKJEX-VPTHRUTESA-N 445.126 4.689 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(-c3ccc(F)c(Cl)c3)nn2)N1 587719646 QEXBOUBCIQQNPC-LZVRBXCZSA-N 439.691 4.585 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2nc(Br)ccc2F)N1 587728297 RRXXELGFDGTVMP-PWJLMRLQSA-N 432.106 4.683 0 1 IJAF COc1cccc([C@]2(c3cccnc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587774956 OPWXOUPZEXWNJP-RCDICMHDSA-N 427.317 4.818 0 1 IJAF O=S(=O)(c1cc(Cl)cc(Cl)c1)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21 1857639273 TXCQNZHSOLUXQJ-OBNJBMLMSA-N 441.424 4.577 0 1 IJAF CCOc1ccc(CCNC(=O)[C@H]2C(c3ccccc3OCC)=NO[C@H]2c2ccoc2)cc1 4154415 CLAMDXJUMYYURP-ZCYQVOJMSA-N 448.519 4.528 0 1 IJAF CN1CCC[C@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc12 13607566 ZVQLQRWNPNZTMX-KRWDZBQOSA-N 437.487 4.624 0 1 IJAF COc1ccc(CC2=C(c3ccc(Cl)cc3)C(=O)O[C@@]2(O)c2ccc(OC)cc2)cc1 13740966 RQUIHRSTPLMWSU-VWLOTQADSA-N 436.891 4.756 0 1 IJAF CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C[C@H](c1c(O)cc(O)cc1O)O2 14641682 IHBZIMVYBKLCGV-HXUWFJFHSA-N 440.492 4.939 0 1 IJAF biogenic CC[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](O)c1cc(-c2ccc3c(c2)OCO3)nc2ccc(OC)cc12 26579999 JTIOYXKZXOONCA-SNXMBNLJSA-N 446.547 4.793 0 1 IJAF C[C@H](Nc1cc(Nc2nccc(-c3ccc(-c4nnn[nH]4)cc3)n2)ccn1)c1ccccc1 29126482 UEUYEHKEXODDCI-INIZCTEOSA-N 435.495 4.635 0 1 IJAF CCCc1nc(-c2ccccc2)c(CNCCN2CCN(c3ccc(C)c(C)c3)CC2)o1 53243854 XYVFNTYPIZKOSP-UHFFFAOYSA-N 432.612 4.823 0 1 IJAF Cc1c(CNCc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)cnn1C 62233105 ZGGMUNJMGPPDEV-UHFFFAOYSA-N 425.536 4.520 0 1 IJAF CC[C@@H]1C[C@@H](C(=O)NCc2cccc(C)n2)CN(Cc2nc(-c3ccccc3)oc2C)C1 71334039 DWHZRFMVWCPXSM-IFMALSPDSA-N 432.568 4.518 0 1 IJAF CCCCCc1nc(-c2cnc(NCCNC(C)=O)nc2-c2ccc(F)cc2)oc1C 82164993 UKCSKFOELUOKPA-UHFFFAOYSA-N 425.508 4.527 0 1 IJAF COc1cc(CCNc2ncc(-c3ncc(C)o3)c(-c3ccccc3F)n2)cc(OC)c1 82175866 DEEQRIGQXYXBFC-UHFFFAOYSA-N 434.471 4.918 0 1 IJAF CC(=O)c1ccc(-c2ccc(Nc3c(C)c(N[C@H]4CCCNC4)nc4ccnn34)cc2)s1 95553670 LCYDFIUWKWJIDS-IBGZPJMESA-N 446.580 4.876 0 1 IJAF O=C(c1cccc(F)c1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1 95874397 MTDHGYGNXMBEAG-ZONZVBGPSA-N 444.550 4.558 0 1 IJAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC=C5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 95919472 ORXKASWXOVPKDV-OXXDDLKASA-N 430.629 4.685 0 1 IJAF COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@H](NC(=O)c2ccccc2)CC1 100764533 FNTCVZSPYIRDGT-LMBZAKDXSA-N 442.559 4.736 0 1 IJAF CC1(C)O[C@]23CC[C@@]4(C[C@@H]2C1(C)C)[C@@H]1Cc2ccc(O)c5c2[C@@]4(CCN1CC1CC1)[C@@H]3O5 169373345 MFRSJMQUIFQWSF-NCTJRIMMSA-N 435.608 4.805 0 1 IJAF O[C@@]12[C@@H]3[C@H]4C[C@H]5[C@@H]6[C@@H]4[C@@H]1[C@@H]6[C@@H]([C@H]53)N2CCCCCCNc1ccnc2cc(Cl)ccc12 299838572 QQJLDTXKJFWIEG-NEIGJDTISA-N 435.999 4.621 0 1 IJAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3ccc(SC(F)(F)F)cc3[nH]2)c1 586930328 JWKFFNIYANHCPK-UHFFFAOYSA-N 429.489 4.872 0 1 IJAF N[C@@H](N=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)nc2c1 587120077 PZFXNTBCGNVZPO-IBGZPJMESA-N 437.385 4.682 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(CCCN(C(=O)c3ccccc3)C2)[C@@H]1c1ccc(F)cc1 587346529 RULOKNNWQLCVBI-BVAGGSTKSA-N 431.463 4.565 0 1 IJAF CC(=O)OCc1csc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587379586 YWXPPFVEBRALSS-JTHBVZDNSA-N 426.465 4.930 0 1 IJAF C[C@@H](Oc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1Br)C(=O)O 587505927 WKQZAOWGMJANGD-MPBGBICISA-N 445.309 4.886 0 1 IJAF CC(C)(C)OC(=O)NC[C@@H](CC1CCOCC1)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587511225 JNIMUCWBPQXQOF-AUSIDOKSSA-N 443.584 4.857 0 1 IJAF O=C(O)c1[nH]c2ccc(Cl)cc2c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587552026 MKHLQTRUNUUWSQ-XMSQKQJNSA-N 435.819 4.928 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1cccnc1)c1ccc(F)c(F)c1 587554810 FLZFSVKUZOANNS-DHLKQENFSA-N 431.394 4.971 0 1 IJAF O=C(O)CC[C@]1(c2ccc(F)c(Cl)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587558125 QGGRAAMWPJRAOJ-NFBKMPQASA-N 442.826 4.907 0 1 IJAF O=C(O)c1cc([C@]2(C3CCCCC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c[nH]1 587591232 VESHSAHVLVASOO-OFVILXPXSA-N 433.460 4.856 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1ccc(-c3ccccc3)cc12 587597877 WQTPJRUPQBMBAF-HOFKKMOUSA-N 435.435 4.868 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12c1cc(O)ccc1Oc1cccc(O)c12 587612106 UCXWRMBPCIUCDB-OZXSUGGESA-N 440.407 4.815 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(N(C)C)nc3ccccc3c2O)N1 587757402 UTMBKFSXBQLRED-JEOXALJRSA-N 430.321 4.532 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(Oc3ncccn3)c2)N1 587773849 KGACWXPRMDDLLY-LRTDBIEQSA-N 428.305 4.968 0 1 IJAF Cc1nn(-c2ccccc2)c(N)c1[C@H]1c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962635159 MTSGSKVAVBVVLO-SHQCIBLASA-N 435.575 4.599 0 1 IJAF Cc1ccc(OCC(=O)O)c2c1[C@H](C)C[C@@]21c2cccc(F)c2CCN1[C@H]1CCSC1 962701326 GFHIOEBUKZITLM-LEHBWIKQSA-N 441.568 4.712 0 1 IJAF CSc1ccc([C@]2(c3ccccc3Cl)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1 963493764 WWWAIXKBJGPERS-GBXCKJPGSA-N 439.964 4.967 0 1 IJAF Cc1cccc(N(C(=O)[C@@H]2CCCCN2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)c1C 1857549305 ITFOJVCRNNGWGQ-AZGAKELHSA-N 447.623 4.969 0 1 IJAF COc1cccc2c1O[C@]1(C)C[C@H]2N(C(=O)c2ccco2)C(=S)N1c1ccc(F)cc1 8666274 AQNDFPLIDGOEOB-UZUQRXQVSA-N 438.480 4.915 0 1 IJAF Cc1ccc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(C(F)(F)F)cc2)cc1 103226525 CSSZFYPKYXMEAS-XMMPIXPASA-N 436.433 4.827 0 1 IJAF COc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@]1(c2ccccc2)CCCNC1 139945839 MTQSVWHXZKFABK-LJQANCHMSA-N 446.391 4.742 0 1 IJAF NCC[C@@H](NCCC=C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(Cl)cc1 169349888 KVPYWPCXOCOBAY-AREMUKBSSA-N 448.010 4.785 0 1 IJAF CB(C)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc2ccccc2n1 195128341 OZODBFPSRZUVFV-DQEYMECFSA-N 443.400 4.791 0 1 IJAF CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC(=O)[C@]4(C)[C@H]3CC[C@@]21C 255197558 AZTOSTJEOKPAMT-WNOMINFLSA-N 432.645 4.509 0 1 IJAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C 255243090 NCLLSOCDVMFDSK-JYKQKGTPSA-N 432.645 4.765 0 1 IJAF COc1cc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)ccc1OC[C@H]1CO1 586990938 IYVBVXIPEGUQGK-OAHLLOKOSA-N 425.440 4.605 0 1 IJAF CCS(=O)(=O)c1ccc2nc(COc3ccc4ccccc4c3Br)[nH]c2c1 587002064 SKSGTESOUHRRIH-UHFFFAOYSA-N 445.338 4.851 0 1 IJAF CCCc1cc(=O)oc2cc(O[C@@H](C)c3nc4c(S)nc(S)nc4[nH]3)c(Cl)cc12 587078207 KRTKXTKUBIFZIH-QMMMGPOBSA-N 448.957 4.783 0 1 IJAF Cc1nc([C@@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2c(N)ccnc2[nH]1 587119779 XCLFELGPXMOCAZ-VIFPVBQESA-N 447.490 4.868 0 1 IJAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(Cl)c(Cl)nc3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587239797 OKPSPFYSTDPQTH-WWHJXGCHSA-N 441.359 4.820 0 1 IJAF CCOC(=O)C(F)(F)[C@@H]1CC[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587326541 CFAXRGGVJFMKPI-YFYZNPQRSA-N 434.410 4.628 0 1 IJAF CCOC(=O)[C@]1(CCC(F)(F)F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587326860 DESQVWYYOQTMHS-YLJYHZDGSA-N 426.362 4.535 0 1 IJAF COc1cc2c3c(c1)O[C@]1(c4ccccc4C(=O)c4cccc(Br)c41)[C@@H](C2)C3=O 587419729 YRLOBMNIGTWULY-BXKMTCNYSA-N 447.284 4.693 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1ccc(OCc4cc(C=O)ccc4OC)cc1)[C@@H](C2)C3=O 587441343 DQLQDZZXZVAOIX-HFZDXXHNSA-N 430.456 4.584 0 1 IJAF O=C1C[C@H](c2ccc(Br)cc2N2CCOCC2)Oc2c1ccc1c2CCCC1 587504186 QACXKMPHWHLOJC-JOCHJYFZSA-N 442.353 4.871 0 1 IJAF CCOC(=O)c1cc(C(=O)OCC)n(-c2c(-c3ccc(C)cc3)[nH]c3cc(F)ccc23)n1 587635399 HKGWZMRUKJPPSX-UHFFFAOYSA-N 435.455 4.822 0 1 IJAF COc1cccc(Br)c1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587678094 NAHNLOINFZIJRH-VVVCHXIZSA-N 429.127 4.983 0 1 IJAF COc1cccc([C@@]2(CC(=O)C(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587723734 XLUWCZIDDZCVIG-BIBXISHDSA-N 442.275 4.599 0 1 IJAF COC(=O)c1cc2[nH]c(C(=O)Cc3ccccc3OC)nc2c(F)c1Nc1ccccc1 587928864 CSFYKSVYVRZJDN-UHFFFAOYSA-N 433.439 4.666 0 1 IJAF COc1cccc(CN(CCN(CCN(C)C)Cc2ccccc2)Cc2ccccc2)c1 653848902 FYVQZLVECMCTTK-UHFFFAOYSA-N 431.624 4.761 0 1 IJAF CCOC(=O)COc1cc(OCC=C(C)C)ccc1[C@]1(C)NCCc2cc(C)c(F)cc21 962149489 WFVJXFNDAFUTMD-SANMLTNESA-N 441.543 4.830 0 1 IJAF COc1cc2c(cc1OC)[C@]1(C[C@H]3CC[C@@]1(CS(O)(O)O)C3(C)C)N(C)[C@H](C)C2 962630611 NNVVOMDNFDHDQR-SLBVSICGSA-N 425.591 4.825 0 1 IJAF O=C(c1ccccc1)c1ccc([C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962675541 XCROHUFVLKOMQI-YWEHKCAJSA-N 436.511 4.654 0 1 IJAF CN(c1ccccc1)c1ccc([C@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cn1 962707626 PSTJOCKEETYPAV-TZIWHRDSSA-N 445.416 4.696 0 1 IJAF Cc1[nH]c2cc(CN3CCN(c4ccc(C(F)(F)F)cc4)CC3)ccc2c(=O)c1Cl 1772601034 CVBUPTNCPMWIBE-UHFFFAOYSA-N 435.877 4.831 0 1 IJAF CC1=C2C[C@@H]3[C@H](CC(=O)[C@@H]4C[C@H](O)CC[C@@]43C)[C@]2(C)CC[C@]12O[C@@H]1C[C@H](C)CN[C@@H]1[C@@H]2C 2356369790 ZPQMEFMZMSDTFM-AWNMLJQMSA-N 441.656 4.651 0 1 IJAF CCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCCC=C2N(CCC2=CCCCC2)C1=O 95570219 MWPYKEGORCFHEX-RLWLMLJZSA-N 444.616 4.649 0 3 IJAF O=C(N1CCCC[C@H]1Cc1ccccc1)n1ncc(-c2ccc(OC(F)(F)F)cc2)n1 198960094 HZGIDOMTKGJPPF-SFHVURJKSA-N 430.430 4.909 0 3 IJAF O=C(NCCOc1ccccc1)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(F)cc1Cl 4051692 FTDMEMDXLLDVMV-FYYLOGMGSA-N 438.886 4.766 0 1 IJAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@@H]1C(=O)NCCc1ccccc1F 4154763 JMCLHIRKNWGHLN-ILBGXUMGSA-N 432.495 4.675 0 1 IJAF O=C(CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21)Nc1cccc(Cl)c1 9834162 DSZKJYJRSUQAPQ-UHFFFAOYSA-N 438.314 4.816 0 1 IJAF O=C(c1cccs1)c1c(O)n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O 35017494 HIRMVCVCBVIFDV-UHFFFAOYSA-N 431.300 4.933 0 1 IJAF CN(C)CCNC(=O)c1cn(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1 40640757 VSBMBSWROSFQLX-UHFFFAOYSA-N 437.758 4.791 0 1 IJAF CNCc1ccc(NC(=O)c2cc(C)n(Cc3cc(Cl)ccc3OCC(C)C)n2)cc1 40950204 JQLUJBPOWANNHO-UHFFFAOYSA-N 440.975 4.900 0 1 IJAF CCOc1ccc(CCOc2c(Cl)cnn(-c3ccc(C)cc3)c2=O)cc1OCC 66167320 VZQOQDSFXKKWKJ-UHFFFAOYSA-N 428.916 4.613 0 1 IJAF COc1ccc(CCNc2ncc(C(=O)N(C)C3CCCCC3)c(-c3ccco3)n2)cc1 82142692 YOXPRMQICOIHJJ-UHFFFAOYSA-N 434.540 4.805 0 1 IJAF Cc1ccc2nc(N(C)C)nc(NCc3ccc(C(=O)NCc4ccc(F)cc4)cc3)c2c1 84620123 OZDLFZAHWZYRLO-UHFFFAOYSA-N 443.526 4.685 0 1 IJAF CCC[C@@H](C)OCCOCCOCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2 84652558 SQQXWXMRLOVGSM-AXYUOHRYSA-N 438.653 4.663 0 1 IJAF CC1(C(=O)C[C@H]2CC[C@H](CCN3CCC(c4cccc5c4OCO5)CC3)CC2)COC1 100638933 FBKPDTQBBPOBKB-BGYRXZFFSA-N 427.585 4.787 0 1 IJAF O=C(/C=C/c1ccccc1)Nc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c(F)c1 103244246 BSKZWCCGRQIZQW-AWNIVKPZSA-N 447.485 4.579 0 1 IJAF C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@H]1[C@H]2C 119189067 BQNMOLSYHYSCMS-PVOWHPBXSA-N 432.645 4.765 0 1 IJAF in-man CCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1cc2ccccc2[nH]1)[C@@H](C)O 143151864 RGZUJCCGAFQCCT-XXBNENTESA-N 429.605 4.684 0 1 IJAF CC(C)C[C@@]1(C(=O)NCCc2ccncc2)N=CN(CC2CC2)[C@H]1c1ccc(Cl)cc1 146314905 FLEPRYJBTOPZTM-UKILVPOCSA-N 439.003 4.674 0 1 IJAF C[C@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 255261284 QOLRLLFJMZLYQJ-BIUBDFMCSA-N 430.629 4.973 0 1 IJAF O=c1c2cn(Cc3ccc(-n4cccn4)cc3)c3ccccc3c-2nn1Cc1ccccc1 299821580 KYIKABPVDUWJBE-UHFFFAOYSA-N 431.499 4.585 0 1 IJAF CCOC(=O)c1ccc2nc(-c3cc(OC)cc(-c4ccc(C(=O)O)cc4F)c3)[nH]c2c1 587143328 BTAWMEPJJYKWNW-UHFFFAOYSA-N 434.423 4.920 0 1 IJAF C[C@]1(CC(=O)Nc2ccc(F)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335246 QJUUHIOPUACNCX-LADGPHEKSA-N 441.405 4.956 0 1 IJAF CCSc1ccc2c(c1)NC(=O)[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369023 CJQQTVVBHJTCLB-ZJSXRUAMSA-N 435.476 4.850 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(c1ccc(OCC(=O)OC)cc1)CC2=O 587482560 PDTHJHWZXXBWAM-MHZLTWQESA-N 446.499 4.806 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1cc(Cl)cc(Cl)c12 587551960 LSRZRTVXJJXNPI-LAUBAEHRSA-N 428.227 4.508 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]c2ncc(C(F)(F)F)cc12 587558941 YJMCTXAEKCXBQJ-YLJYHZDGSA-N 426.350 4.990 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(Br)ccc2N)N1 587677701 IQXKHBLNFSQAIW-VVVCHXIZSA-N 428.143 4.731 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(N)c(Br)c2)N1 587682483 ZIXKGEUJLVAOLM-XYZCENFISA-N 428.143 4.731 0 1 IJAF COc1ccc(CCN2CCC3(CC2)N[C@@H](C)Cc2cc(Br)c(F)cc23)cc1 587767693 JWRWLMFQFZHJOD-INIZCTEOSA-N 447.392 4.665 0 1 IJAF COc1ccc2c(c1OC)[C@H](c1coc(C)n1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962683180 WXNYNECTXORJMH-FQEVSTJZSA-N 446.425 4.807 0 1 IJAF CC(C)(C)OC(=O)N1C=C[C@]2(CC1)NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962957334 OFCMUUBDSPAHPR-JOCHJYFZSA-N 438.490 4.707 0 1 IJAF COc1cc(OC)cc([C@]2(CC(C)(C)C(=O)O)c3ccc(F)cc3C[C@H]3CCCN32)c1 963093734 AVSDFBIZYSIIIZ-KBMIEXCESA-N 427.516 4.608 0 1 IJAF Cc1nc2c(N3CCOCC3)nccn2c1NCc1ccccc1-c1ccccc1Cl 1772625358 KUXAFKARFBXXLV-UHFFFAOYSA-N 433.943 4.807 0 1 IJAF Cc1c(CN2CCC(C(=O)NC(C)(C)C)CC2)cccc1NC(=O)c1ccc(F)cc1 1772656935 KSEWEFFECBPGEF-UHFFFAOYSA-N 425.548 4.513 0 1 IJAF CO[C@@H]1CC(=O)[C@@H]2[C@H]3[C@H]4CC[C@]56CC[C@H](Cc7ccccc7O)[C@@H]5C=CC[C@](C4)([C@@]36C)[C@@]12O 2356314134 JUEWPUQGNLHJDO-GWJAPRAPSA-N 448.603 4.679 0 1 IJAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C(=O)CC5=C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356649213 DQWPTGWKPLXJKS-QPXWWUKDSA-N 428.613 4.893 0 1 IJAF O[C@H]1C[C@H](c2ccccc2)N(Cc2cccs2)C[C@@H]1n1cc(-c2ccc(F)cc2)nn1 61923692 CWIDKNYRKVJIET-SGNDLWITSA-N 434.540 4.695 0 3 IJAF Cc1ccccc1CN1CCCC[C@H](NC(=O)c2ccc(COc3ccccc3)cc2)C1=O 200050913 JWUCOKDSMQUDGZ-SANMLTNESA-N 442.559 4.885 0 3 IJAF CC(C)Oc1cc(O[C@@H](C)Cc2ccccc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1 38156638 CLRXIUJLHYPICH-KRWDZBQOSA-N 434.492 4.829 0 1 IJAF Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C[C@H](O)COc1ccc(Cl)cc1 72178376 PDFAUYXBJDPBCE-FQEVSTJZSA-N 448.394 4.727 0 1 IJAF Cc1cc2nc([C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@H]43)[nH]c2cc1F 72291433 VUZCEFIOTAPEKC-VABKMULXSA-N 442.450 4.724 0 1 IJAF CC1(C)OC[C@H](COc2ccc3c(c2)C(=O)c2ccc(Nc4ccccc4N)cc2CC3)O1 95577740 XOFVKXUECVHKCQ-NRFANRHFSA-N 444.531 4.872 0 1 IJAF CCOC(=O)C1=C(c2ccccc2)CCN(C2CCN(C(=O)c3c(C)cccc3C)CC2)C1 95593074 XGIUIURNWCLFNT-UHFFFAOYSA-N 446.591 4.631 0 1 IJAF COC[C@H](C)Oc1cc(/C=C/c2cc(F)cc(F)c2F)cc(C(=O)Nc2ccn(C)n2)c1 95594298 KCZDZHSVMLJCGN-NNTXTVRGSA-N 445.441 4.674 0 1 IJAF COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@@H](NC(=O)c2ccccc2)CC1 100763974 FNTCVZSPYIRDGT-UEZMCPDZSA-N 442.559 4.736 0 1 IJAF COc1cc2c(cc1OC)-c1c/c(=N/c3c(C)cc(C)cc3C)n(C(C)C)c(=O)n1CC2 100787405 ZVGPHEIZESYWTE-PNHLSOANSA-N 433.552 4.629 0 1 IJAF Cc1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)c(C)s1 142924229 LWCJWXWXIZQQQQ-CYBMUJFWSA-N 435.578 4.964 0 1 IJAF Cc1nn(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2Cl)c(C)c1CC(=O)O 168922205 MZITWGKIBAIOJY-UHFFFAOYSA-N 432.307 4.734 0 1 IJAF CCOC(=O)C1=C(c2ccccc2)N=C(C)[C@@H](C(=O)OCC)[C@@H]1/C=C/c1ccc(N)cc1 169715032 MMQZHPXGOVDJLH-GEXWHNDNSA-N 432.520 4.526 0 1 IJAF COc1ccc2cc3n(cc-2/c1=N/CCc1ccc(F)cc1)CCc1cc2c(cc1-3)OCO2 169725112 FTAXNKBQHSEZFA-OHYPFYFLSA-N 442.490 4.836 0 1 IJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(C3(c4ccccc4O)CC3)[nH]c2c1 586896310 AIANVQQFPKPLSH-UHFFFAOYSA-N 439.924 4.803 0 1 IJAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(Cl)c(Cl)cnc2[nH]1 586939507 VHKKARWLPOSGEZ-CYBMUJFWSA-N 433.748 4.594 0 1 IJAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2cccc(Br)c2[nH]1 586985267 SYMZQUURWXYGDJ-HNNXBMFYSA-N 437.135 4.508 0 1 IJAF Clc1ncc(Br)c2nc(Cn3c(-c4cscn4)nc4ccccc43)[nH]c12 587029265 MNIUFCIGIRVDGR-UHFFFAOYSA-N 445.733 4.895 0 1 IJAF CC(C)(C)OC(=O)N1CC(F)(F)[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587336445 UCVOJTVRWBAVPJ-GCJKJVERSA-N 449.425 4.515 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(OCC(=O)Nc3ccccc3C)cc1)O2 587388520 CVHALULPMRPLRL-AREMUKBSSA-N 430.504 4.784 0 1 IJAF CCOc1cc(Br)c([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OCC 587411904 GERJIVACMYYCNN-SZNDQCEHSA-N 433.298 4.744 0 1 IJAF Cc1cc(Br)cnc1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587547100 PEZIXTNEENNEDS-UTKZUKDTSA-N 426.266 4.735 0 1 IJAF C[C@]1(c2ccc(SCC(=O)O)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587557624 NZNAJZLONXXHRS-NFBKMPQASA-N 440.448 4.585 0 1 IJAF O=C(O)c1ncccc1-c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587587782 OGLPBOOHNDHEKN-PXDATVDWSA-N 439.423 4.855 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(C2CCCCC2)cc1)C(O)O 587606652 DZWJRVRUOAFJSA-WNCULLNHSA-N 446.499 4.608 0 1 IJAF O=C(CSc1nc2ccccc2[nH]1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587660800 GIQHJBUJYHMIEA-UHFFFAOYSA-N 430.464 4.511 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2nc3ccccn3c2Br)N1 587681142 KCPRMWQCHXFYJB-PSLIRLAXSA-N 439.126 4.622 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc3[nH]nc(Br)c3c2)N1 587684501 RBOLILVCQALEHV-VPTHRUTESA-N 439.126 4.851 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2c[nH]c(C(=O)O)c2)(C2CCCCC2)N1 587791300 LJNHLHNKNVJNNP-GTJPDFRWSA-N 435.337 4.973 0 1 IJAF COCCCOc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OC 587793538 NMFDDEGVMVQMMX-YEJXKQKISA-N 438.337 4.636 0 1 IJAF COc1ccc2c(c1OC)[C@H](c1ccc([C@@H]3C[C@@H]3C)o1)N(C(=O)c1ccccc1N)CC2 963138473 IXIYRSSNKDKASQ-MBSHLRGSSA-N 432.520 4.790 0 1 IJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1C1(Br)CCCCC1 963149715 QKWUSESHVGZMOB-GXTWGEPZSA-N 445.379 4.528 0 1 IJAF Cc1cc(-c2nc3ccc(N4CCOC[C@@H]4C)cc3n2[C@@H](C)c2ccccc2)cn(C)c1=O 1772598720 YLEDCQXDSIBBCZ-PMACEKPBSA-N 442.563 4.545 0 1 IJAF CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(F)cc1 1772634718 SWSXYICPTQJSJC-NBVRZTHBSA-N 438.522 4.763 0 1 IJAF COc1ccc2c(c1)CC[C@H](Cc1cc[n+](Cc3ccccc3Cl)cc1C(C)=O)C2=O 1857536757 UBEWDAZDEWQEMO-HXUWFJFHSA-N 434.943 4.875 0 1 IJAF C/C=C/[C@@H]1[C@@H]2C[C@@H](C)CC[C@@H]2[C@](C)(O)[C@@H]2Oc3c(-c4ccc(O)cc4)cnc(O)c3C(=O)[C@@H]12 1857610321 PNTWBWUDGNXMNE-AICLBHKFSA-N 449.547 4.729 0 1 IJAF Cc1ccc(S(=O)(=O)Nc2cc(OCc3nc(C)no3)cc3c2[nH]c2ccccc23)cc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c1ccc([C@@H](NC(=O)C2CCN(CCCc3ccccc3)CC2)c2ccccn2)cc1 61906051 ZFDNDGLEPAOZCJ-HHHXNRCGSA-N 443.591 4.641 0 3 IJAF C[C@H]1[C@@H](OC(=O)NCc2cccc(C(F)(F)F)c2)CC[C@@]23CCCN2C(=O)CCC[C@@H]13 205711561 QQRVYULJZUCJGJ-JHGBEIFQSA-N 438.490 4.891 0 3 IJAF CC(C)(CO)CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4051936 LCBHXLBTVFVLLF-NOZRDPDXSA-N 428.532 4.580 0 1 IJAF C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 6036200 YVPDWGJLXBNGPX-ZHRHZKROSA-N 431.617 4.543 0 1 IJAF CC(=O)CCCCC[C@H](N[C@H]1CCCCN1C)C(=O)Nc1nc(-c2ccccc2)cs1 29133201 KQYOQEZNUIXORM-RBBKRZOGSA-N 442.629 4.688 0 1 IJAF CC[C@H](CO)Nc1nc(NCc2cccc(-c3ccccc3)c2)c2ncn(C(C)C)c2n1 40846488 RDFGFXPSQFBJGT-OAQYLSRUSA-N 430.556 4.869 0 1 IJAF CC(C)(C)OC(=O)N1CCC(N[C@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 72102820 VPCYMUXBYLZXEB-LJQANCHMSA-N 436.478 4.574 0 1 IJAF COc1ccc(CCNc2ncc(C(=O)N3C[C@@H](C)C[C@@H](C)C3)c(-c3ccccc3)n2)cc1 82133522 YDHFZJLTICJZBT-BGYRXZFFSA-N 444.579 4.925 0 1 IJAF O=C(CCCCCCCCCCCCc1ccc2c(c1)OCO2)[C@@H]1C(=O)CC[C@H](O)C1=O 85881565 ZPUDKJGXPWYQAX-WIOPSUGQSA-N 444.568 4.727 0 1 IJAF biogenic COc1ccc(Cc2nnc([C@@H](Cc3ccccc3)n3sc4ccccc4c3=O)o2)cc1 95596015 AEYQVHINDJFAJX-OAQYLSRUSA-N 443.528 4.878 0 1 IJAF COc1cc(F)ccc1Oc1nc2ccccc2nc1C(=O)Nc1cccc(C(=O)O)c1 143183080 FHFFPSZVZIGTEI-UHFFFAOYSA-N 433.395 4.520 0 1 IJAF CCc1nc2cc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@@H]3c3ccccc3OC(C)C)ccc2o1 169696278 CCNQHDIWJQDMEY-PKTZIBPZSA-N 448.519 4.676 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@@H](COc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)C1 224564846 RDUKGXJGHQTXBZ-OAHLLOKOSA-N 442.535 4.768 0 1 IJAF COc1ccc([C@]2(Cc3ccncc3)[C@@H](O)c3ccccc3[C@H]2O)cc1OC1CCCC1 253689071 LSWNZMZTDGNNNF-UQWUFBTJSA-N 431.532 4.673 0 1 IJAF CCS(=O)(=O)c1ccccc1-c1nc2ccc(Oc3ccc(C(=O)OC)cc3)cc2[nH]1 586922386 MBBHBZBEQZCHMB-UHFFFAOYSA-N 436.489 4.602 0 1 IJAF Cc1c(Br)ccc2nc(Cc3csc(NC(=O)c4cccs4)n3)[nH]c12 587019940 TXJIPZRLAQHVNI-UHFFFAOYSA-N 433.356 4.995 0 1 IJAF FC(F)(F)c1nn(CCc2nc3cccc(Br)c3[nH]2)cc1Br 587117436 DFQCWJRZTSHCPP-UHFFFAOYSA-N 438.045 4.546 0 1 IJAF CC1(C)Oc2ccc(C(=O)O)cc2[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587348648 DOTAFSPBERGZPR-SQJMNOBHSA-N 434.419 4.655 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1sc(C(=O)OC)cc1Br)CC2=O 587493949 UTECIOCAGNLYBG-CQSZACIVSA-N 425.300 4.662 0 1 IJAF Cc1ccc([C@@]2(CCn3ccnc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587575601 GBYNJWAHGIUPGN-ZEQKJWHPSA-N 426.472 4.845 0 1 IJAF O=C(O)CC[C@@]1(c2ccc3c(c2)CCC3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587605227 YKTUKWYEGPBOQP-OZXSUGGESA-N 430.456 4.603 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(I)c2)N1 587737275 DVBYNNULFCNEKB-XXFAHNHDSA-N 446.101 4.816 0 1 IJAF CCOC(=O)Cn1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587760323 XSESVSWBQNHMRQ-DMZKTXOQSA-N 445.332 4.730 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC[C@H]3CC[C@H]2N3C(=O)OC(C)(C)C)N1 587768463 KEHPHROANHVPGF-LHRKNCQUSA-N 439.369 4.880 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2N(C)C2CCN(C)CC2)N1 587770271 SCXYEMFYLHXAEZ-NPMXOYFQSA-N 446.408 4.742 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H]3CC[C@H]2CN3C(=O)OC(C)(C)C)N1 587775873 VFGNLYSGRSMNIL-RVKPGKEFSA-N 439.369 4.737 0 1 IJAF COCCCOc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OC 587792829 LPABMGDBZJLXLX-LRTDBIEQSA-N 438.337 4.636 0 1 IJAF Cc1ccc(-c2noc(C[C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)n2)cc1 587796842 QUDFLTUPPZFIFV-ASSNKEHSSA-N 430.321 4.939 0 1 IJAF COc1cccc(-c2cc(O)cc(-c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)c2)c1 587933394 NGTMTGKVXLCYLZ-UHFFFAOYSA-N 439.475 4.670 0 1 IJAF COc1cccc2cc3c(nc12)[C@@](CCCC(=O)O)(c1cc(F)cc(Cl)c1)NCC3 963048050 RGVSBZPUWKIFJD-HSZRJFAPSA-N 428.891 4.680 0 1 IJAF CC(C)[C@@H](C)[C@H](O)[C@H]1O[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@]1(C)O 2356795396 LYUCRTXGPSLVRS-LHYFRUGMSA-N 446.672 4.708 0 1 IJAF COc1cc2c(cc1OCCN1CCCCC1)N(C(=O)/C=C/c1ccccc1Cl)CC2 594257 GDOLOCNGBVYKEO-MDZDMXLPSA-N 440.971 4.816 0 1 IJAF CCCCCCC1=NO[C@H](c2ccoc2)[C@H]1C(=O)NCCc1cc(OC)cc(OC)c1 4274626 RRLXZYFBGLPNFL-XZOQPEGZSA-N 428.529 4.670 0 1 IJAF COC(=O)c1cccc([C@@H]2C(C(=O)O)=C(C)N=C(C)/C2=C(/O)OC/C=C/c2ccccc2)c1 28568237 KFRMNXBDRQMDJK-SIJLLBEZSA-N 447.487 4.890 0 1 IJAF C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@](C)(O)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 33820682 XIVGHFZETSYMIB-DACLUIDISA-N 432.645 4.820 0 1 IJAF CCS(=O)(=O)c1ccc(Oc2c(C)n(CC(=O)O)c3ccc(C(F)(F)F)cc23)cc1 35861722 QWEDSNMFNSHPJW-UHFFFAOYSA-N 441.427 4.639 0 1 IJAF Cc1cc(SCc2nn(-c3ccc(Cl)c(Cl)c3)nc2C)ccc1OCC(=O)O 38254123 YMPUXSVHRWZADH-UHFFFAOYSA-N 438.336 4.947 0 1 IJAF COc1cc(OC)c2c(c1I)CC(C)(C)N(Cc1ccccc1)C2 38732688 WUJOBELBJBFXHW-UHFFFAOYSA-N 437.321 4.645 0 1 IJAF Cc1ccccc1-c1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@@H]23)cc1 95874773 TVOCGSUEDUOAHV-QKDODKLFSA-N 447.623 4.539 0 1 IJAF Cc1ccc2nc3c(O)n(CC(=O)N(Cc4ccccc4)Cc4cccs4)ncc-3c2c1 103887764 ILIAPYBSNARXDA-UHFFFAOYSA-N 442.544 4.841 0 1 IJAF COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC4CCN(C)CC4)c3c2)ccc1O 114038042 MMZBTRXUNVJXFU-UHFFFAOYSA-N 431.536 4.715 0 1 IJAF CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2nccc3cccnc23)CC1 145787694 GBECGAWAEIAMPY-UHFFFAOYSA-N 444.461 4.602 0 1 IJAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OC[C@H](C)N4CCCC4)cc3)oc2c1 168597583 PZLWHKZNPDOYFI-ROUUACIJSA-N 446.551 4.608 0 1 IJAF O=C(NCc1ccno1)c1cnc(Oc2ccc3c(c2)CC[C@H](c2ccccc2)O3)s1 169710458 AYNXFEZIRGXXCK-LJQANCHMSA-N 433.489 4.920 0 1 IJAF C[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)O 255207594 DSFNMFGLNNWFML-FIRJDIAJSA-N 446.672 4.611 0 1 IJAF Ic1c[nH]nc1-c1nc(-c2ccc(Oc3ccccc3)cc2)no1 299857457 CXUUYBMCYSRYLQ-UHFFFAOYSA-N 430.205 4.524 0 1 IJAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3cnc4ccccc4c3[nH]2)ccc1Cl 586963362 JEDXQPQJEWIQMV-UHFFFAOYSA-N 448.939 4.896 0 1 IJAF Cc1nc(-c2c[nH]cc2-c2nc3c(Br)cnc(Br)c3[nH]2)cs1 587022090 UJBONGKPYUKDCV-UHFFFAOYSA-N 439.136 4.910 0 1 IJAF CC(C)COc1cc2nc(CNC(=O)c3cc4c(s3)CCC4)[nH]c2cc1Br 587035589 VYKAUEYOPIMHEH-UHFFFAOYSA-N 448.386 4.840 0 1 IJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3c(C)cnc(Cl)c3[nH]2)c1 587050678 ZOGHAWVAWYAHLV-FPLPWBNLSA-N 432.311 4.964 0 1 IJAF COc1cccc([C@]2(/C=C/N(C)C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587332847 DSDQOPKHGXTJHE-YHXKCMJXSA-N 433.479 4.870 0 1 IJAF COc1ccc([C@]2(CCN(C)C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587334464 IGDGHWRUGOOSIG-RSXGOPAZSA-N 435.495 4.746 0 1 IJAF COc1cc2c3c(c1)O[C@]1(C(=O)c4ccccc4-c4cc(Br)ccc41)[C@@H](C2)C3=O 587417157 JKSHXMPWSJXZIB-CYFREDJKSA-N 447.284 4.964 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(N3CCOCC3)c(Br)c1)CC2=O 587455878 HEEFHDAAQZFMAG-NRFANRHFSA-N 446.341 4.650 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)Nc2cc(Cl)c(Br)cc21 587456699 AIPIQLCYKINTKR-LJQANCHMSA-N 436.689 4.573 0 1 IJAF COC(=O)C(=O)C[C@@]1(c2cc(Cl)ccc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3 587501493 AVZVQKBFILJCRW-HSZRJFAPSA-N 447.314 4.865 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1cccnc1)c1ccc(F)cc1F 587569309 PWLMBZNSKHWWIB-RDGATRHJSA-N 431.394 4.971 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C2=COCC2)(C(F)(F)Br)N1 587704915 LEOLHPDHSANNRI-RMLUDKJBSA-N 441.085 4.610 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(C(=O)c3ccccc3F)cn2C)N1 587728239 ROOSPACTOKGOFG-LAJNKCICSA-N 445.307 4.920 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC3(CN(C(=O)OC(C)(C)C)C3)C2)N1 587777051 YVEFRXQTJUPGPV-ZSEKCTLFSA-N 439.369 4.739 0 1 IJAF COc1ccc([C@@H]2CC(=O)C[C@]3(C2)N[C@H](C)Cc2cc(Br)c(F)cc23)cc1 587804556 BGELPTJJILLUKB-XNVILDLWSA-N 432.333 4.863 0 1 IJAF COc1cc(OC)c(OC)cc1C[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587810334 WMTBBRDTPLFLQM-QKVFXAPYSA-N 438.337 4.606 0 1 IJAF O=C1Cc2c3c(n(-c4c(Cl)c(Cl)c(Cl)c(Cl)c4Cl)c2O1)OC(=O)C3 587940954 LROLAJVSPXWRHW-UHFFFAOYSA-N 427.454 4.667 0 1 IJAF O=N[C@H](COc1cc(F)cc(F)c1)n1c(O)cc(-c2ccccc2Br)c1O 587946566 WIEXWWIOPFOGIW-INIZCTEOSA-N 439.212 4.951 0 1 IJAF CSc1ccccc1CC[C@]1(c2c(C)cccc2C)N[C@@H](C(=O)O)Cc2c1nn(C)c2C 962707213 IEDUFFKPCNXAOL-QFQXNSOFSA-N 449.620 4.543 0 1 IJAF COc1c(-c2ccc(-c3ccccc3)cc2)oc2c(CNCCCCN)cccc2c1=O 1857537305 RWZOKORRKAHVQJ-UHFFFAOYSA-N 428.532 4.964 0 1 IJAF Cc1ccc2nc(-c3ccc(-c4ccc(O[C@H]5CC[C@@H](CC(=O)O)CC5)nc4)nc3)[nH]c2n1 1857593713 FNWZYYCFELRHJC-UWUNEBHHSA-N 443.507 4.803 0 1 IJAF O=C(O)c1ccccc1-c1cc(=O)n2nc(C(F)(F)F)c(-c3ccc(Cl)cc3)c2[nH]1 1857595264 YJKMRFQFHSJJTG-UHFFFAOYSA-N 433.773 4.727 0 1 IJAF CCN(CCCCNC(=O)c1cc2ccccc2[nH]1)C[C@H]1C[C@@H]1c1cc(F)ccc1OC 1857605202 TZTWEGASAJHAME-CTNGQTDRSA-N 437.559 4.951 0 1 IJAF O=C(Nc1nc(CCO)cs1)c1ccc(CNc2ccccc2C(F)(F)F)s1 1857771809 WLFKWVOZFNSZLL-UHFFFAOYSA-N 427.473 4.623 0 1 IJAF C[C@@H](CO)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356452423 PFYSRSDOSXYIFG-SDJGFYSWSA-N 436.677 4.527 0 1 IJAF CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)COCC(=O)N3CCc2ccccc2)c1 205210371 VNVAPINQWGKFCN-UHFFFAOYSA-N 442.559 4.942 0 3 IJAF CCOc1ccc(-n2nc(C(=O)Nc3ccc(F)c(Cl)c3)c3ccccc3c2=O)cc1 2942813 UDMRABUDSNWXFB-UHFFFAOYSA-N 437.858 4.829 0 1 IJAF CCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N[C@H]3CCC[C@H](C)[C@@H]3C)c2)cc1 9490259 NVQUGJJCXPPGGW-QYWGDWMGSA-N 432.561 4.743 0 1 IJAF COc1ccc2c(c1)CN(C(=O)Cc1ccccc1)N=C2Cc1c(Cl)cncc1Cl 13436012 ZJWBPIDGEVCEHP-UHFFFAOYSA-N 440.330 4.929 0 1 IJAF COc1ccc(C2(Cc3ccncc3)[C@H](O)c3ccccc3[C@H]2O)cc1OC1CCCC1 13781556 LSWNZMZTDGNNNF-CLJLJLNGSA-N 431.532 4.673 0 1 IJAF O=C1C[C@]2(CC[C@@](O)(c3ccccc3)[C@@H](C(=O)c3ccccc3)C2)C(=O)c2ccccc2N1 22347372 UUFJIGUPTRGAKK-MWVDVNALSA-N 439.511 4.769 0 1 IJAF CCN(Cc1ccc(OC)cc1)Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1 26987196 DFUHQLOJRVHHKU-UHFFFAOYSA-N 442.581 4.515 0 1 IJAF Nc1ncnc2oc(-c3cccnc3)c(-c3ccc(NC(=O)c4cccc(F)c4)cc3)c12 29129083 CKSCBHMDOZOLBZ-UHFFFAOYSA-N 425.423 4.925 0 1 IJAF Cc1ccc(OC[C@@H]2O[C@@H](n3cnc4c(NO)ccnc43)C[C@H]2Oc2ccc(C)cc2)cc1 34633653 LLXQLOZUJIZVBJ-XPWALMASSA-N 446.507 4.663 0 1 IJAF O=C(c1cn(C(=O)c2ccc(Cl)cc2)c2ccccc12)[C@@H]1CS[C@@H](c2cccnc2)N1 36331916 SWJNPQAXPDRSOX-REWPJTCUSA-N 447.947 4.965 0 1 IJAF Cn1cc([C@H](C(=O)N/C=C/c2ccc(F)c(F)c2)[P@](C)(=O)O)c2cc(Cl)ccc21 40753256 YSTBMZYRZAUFPV-IHHMQQGQSA-N 438.798 4.838 0 1 IJAF CC(C)(O)CC(=O)Nc1ccc2ccn(Cc3cccc(-c4cccc5c4OCO5)n3)c2c1 58581128 QARUVMOUXQJRHQ-UHFFFAOYSA-N 443.503 4.580 0 1 IJAF COc1ccc(Oc2nc(NCc3cccc(F)c3)nc(N3C[C@H](C)C[C@@H](C)C3)n2)cc1 82066845 IHJMSUVXFCXJHV-IAGOWNOFSA-N 437.519 4.906 0 1 IJAF CCC[C@H](CC(=O)O)c1c2c(c(OC(C)=O)c3c1O[C@H](C)[C@H](C)C3=O)C=CC(C)(C)O2 85943444 ZFZNPTWZVSMXSK-GZBFAFLISA-N 430.497 4.754 0 1 IJAF biogenic CC(C)C(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 114978792 JHWDCQIERRBUDY-QHCPKHFHSA-N 426.988 4.800 0 1 IJAF C[C@@H]1CN(Cc2c[nH]nc2-c2cc3ccccc3[nH]2)CCN1c1ccc(C(F)(F)F)cn1 115175375 NYZUJCKRSNPTKV-OAHLLOKOSA-N 440.473 4.683 0 1 IJAF COc1ncc(-c2ccnc(F)c2)c(Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)n1 169159025 JFWSKMFKTVMNLS-UHFFFAOYSA-N 441.422 4.586 0 1 IJAF COc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)c(O)c1 169695510 QNHDLMLTZDUTKP-YADHBBJMSA-N 449.528 4.628 0 1 IJAF COc1ccc(C(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@@H]4[C@H](C)C(=O)O[C@@H]4[C@@H]2[C@@H]3C)cc1 261097599 FSLWIQWUZSYLBI-ACBFKLBGSA-N 440.565 4.658 0 1 IJAF O=C1c2ccc(O)cc2O[C@@](CC2OCCO2)(c2cccc(F)c2)[C@H]1c1ccc(F)cc1 587330880 GCBXFMQKCHAFGQ-ZCYQVOJMSA-N 438.426 4.688 0 1 IJAF COc1cc2c3c(c1)O[C@](C)(c1cc4cc(Br)cc(OC)c4o1)[C@@H](C2)C3=O 587418407 PZTLRGQSDKNNOH-QKKBWIMNSA-N 429.266 4.875 0 1 IJAF CC[C@H](C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O)n1nc(C)c(Cl)c1C 587656178 CNDYSNYQIYNBQK-LJQANCHMSA-N 438.890 4.961 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1c(N)cccc12 587748222 VVOGROZSYOPJGI-DAOPMYJZSA-N 437.312 4.541 0 1 IJAF COc1ccc([C@H](O)[C@@H](C)c2nc3c(Br)ccc(Br)c3[nH]2)cc1 587934026 ACIIAYIOWLUAGI-JDNHERCYSA-N 440.135 4.934 0 1 IJAF Cc1ccc(S(=O)(=O)N2N=C(c3cc4ccccc4oc3=O)C[C@H]2c2ccccc2)cc1 653724648 ZFWLLVQEETXAIT-QHCPKHFHSA-N 444.512 4.641 0 1 IJAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@H](c2ccc(OC3CCCC3)nc2)N1 962922167 IOALRHKNJHRDHW-UKILVPOCSA-N 446.503 4.589 0 1 IJAF Cc1ccc(Sc2ncccc2[C@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963219118 CRTJMYJNWUKCCY-DHIUTWEWSA-N 427.529 4.778 0 1 IJAF FC(F)(F)Oc1cccc(N=c2[nH]cc[nH]c2=Nc2cccc(OC(F)(F)F)c2)c1 1911581074 DEGAWOFLCBBLBH-UHFFFAOYSA-N 430.308 4.605 0 1 IJAF CCN(CC)C(=O)c1cccc(-c2cccc3c2COCC(=O)N3Cc2ccccc2)c1 205225860 KCUPEDCFLIUEPM-UHFFFAOYSA-N 428.532 4.899 0 3 IJAF CCNC(=O)c1noc(-c2cc(CC)c(O)cc2O)c1-c1ccc(CN(CC)CC)cc1 14974895 LALDVGOZMSLLOR-UHFFFAOYSA-N 437.540 4.574 0 1 IJAF COc1cccc(Cn2nc(C(F)(F)F)c(Cc3cc(Cl)c4c(c3)OCO4)c2O)c1 28766455 XPBJMLPYZOGXHV-UHFFFAOYSA-N 440.805 4.637 0 1 IJAF COc1ccc(N2C(=O)c3c(n(C)c4ccccc34)[C@H]2C)cc1OCCN1CCCCC1 28818835 CZLWVNMLZYHWCT-GOSISDBHSA-N 433.552 4.773 0 1 IJAF COc1cc(C(=N)N)cc2cc(CCCCCc3cc4cc(C(=N)N)cc(OC)c4o3)oc12 28870149 FBOMIYKTHAIYPC-UHFFFAOYSA-N 448.523 4.720 0 1 IJAF Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCC[C@@H]3O)CC2)nc1 40896683 DVGFVGFAANTCRO-QFIPXVFZSA-N 448.592 4.776 0 1 IJAF CCCCNC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(Br)cc1 45498714 GXBKFDSPOYVHTA-NRFANRHFSA-N 447.373 4.924 0 1 IJAF O=C(NCc1ccc(-c2ccccc2)nc1N1CCCCC1)Nc1cccc2[nH]ncc12 49051709 GAYRAYMZZRNOAP-UHFFFAOYSA-N 426.524 4.937 0 1 IJAF Cc1nnsc1C1=NN=C(O)/C1=C\c1cn(C)c2cccc(OCc3ccccc3)c12 73169182 CJDIETIPXQZFNG-BOPFTXTBSA-N 429.505 4.675 0 1 IJAF CCN(C)c1ncc(C(=O)NCc2ccccc2C(F)(F)F)c(-c2ccc(F)cc2)n1 82139368 CRHPLCLYKVICTH-UHFFFAOYSA-N 432.421 4.688 0 1 IJAF O=C(O)c1c(-c2ccc[nH]c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccccc1F 84615685 SETWBNATSDQPCK-UHFFFAOYSA-N 430.357 4.901 0 1 IJAF CN(CC[C@@H]1CCCN1C)CC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 146505473 VTEDPXVKRQYAMO-QFIPXVFZSA-N 449.668 4.991 0 1 IJAF CN(Cc1ccc(Cl)cc1)C(=O)[C@]1(C)CCN1C(=O)Cc1cccc2ccsc12 299829612 HSJUMKPLDBFKQM-QHCPKHFHSA-N 426.969 4.747 0 1 IJAF O=S(=O)(/C=C/c1nc2cc(Br)c(Br)cc2[nH]1)c1ccccc1 586927594 VRNXMNLQKWLMAC-VOTSOKGWSA-N 442.132 4.533 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cccc(C)c3[nH]2)c1 586931232 YWNUUNPWHKOIAS-UHFFFAOYSA-N 426.586 4.559 0 1 IJAF COc1ccc(NS(=O)(=O)c2ccc3nc(CNc4ccccc4Cl)[nH]c3c2)cc1 587061796 KJUKIATUTAISRY-UHFFFAOYSA-N 442.928 4.638 0 1 IJAF N=c1[nH]c2nc(-c3cc4ccccc4n3CCOc3ccccc3Cl)nc-2c(Cl)[nH]1 587063998 IHKAHUAQMAWQMN-UHFFFAOYSA-N 439.306 4.725 0 1 IJAF COC(=O)c1cc2[nH]c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2cc1OC 587109154 BVUGNKYHMLKCHG-UHFFFAOYSA-N 432.320 4.987 0 1 IJAF Cc1cc2[nH]c(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)nc2c(C)n1 587171188 MCPBGIHFIKCJPW-UHFFFAOYSA-N 430.892 4.835 0 1 IJAF C[C@]1(c2cccc(N3CCCC3=O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587348468 XKIMAMHLQXRZOT-AZGAKELHSA-N 431.463 4.932 0 1 IJAF CCOC(=O)C1=C[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc2O1 587360686 VXFBGEKGLJXZMB-OZXSUGGESA-N 446.430 4.625 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC(C)(C)Cc3c1c(C)nn3-c1ccc(C(=O)O)cc1)O2 587390332 GUBSMJSVCIRTRH-AREMUKBSSA-N 445.519 4.603 0 1 IJAF O=C1C[C@@H](c2cccc3c(I)n[nH]c23)Oc2c1ccc1c2CCCC1 587502910 GIBJOMDOUOOXKQ-KRWDZBQOSA-N 444.272 4.753 0 1 IJAF C[C@]1(c2ccc(Br)c(N)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587541825 VYEZUBGNERRINX-GHTZIAJQSA-N 426.266 4.614 0 1 IJAF CCOC(=O)[C@]1(c2ccc(SC)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587614396 SFWXSFZKRBFTLV-HYBUGGRVSA-N 436.485 4.534 0 1 IJAF CCOc1ccc(-c2nn(C(=O)c3cccc(C)c3O)c(=O)c3ccccc23)cc1OCC 587668811 FGJMDHCDYRDKLR-UHFFFAOYSA-N 444.487 4.563 0 1 IJAF COc1cc(Br)cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587681221 RCSSFFLSNOHVGZ-VVVCHXIZSA-N 429.127 4.983 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](C2(F)CCN(C(=O)OC(C)(C)C)CC2)N1 587723927 ZQDHLJHGFICQES-SJCJKPOMSA-N 445.348 4.903 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(NC(=O)OC(C)(C)C)nc2)N1 587740231 DGTUCYLZSNSKIP-ZMZPIMSZSA-N 436.325 4.954 0 1 IJAF COc1ccccc1-n1cc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1 587763659 KZDOQVDPHPIKEQ-ZSEKCTLFSA-N 430.321 4.580 0 1 IJAF C[C@H]1CN(c2ccccc2[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)C[C@@H](C)O1 587768744 MKIUYJPZJPVTIG-HFUXXMRGSA-N 433.365 4.825 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]32)N1 587772402 HOQJOVUIOGYTAB-GIOMHKERSA-N 439.369 4.595 0 1 IJAF COC(=O)C[C@]1(c2cccc(Br)c2)c2ccsc2CCN1Cc1ccco1 962708048 MMOGXQPNYTUZHL-NRFANRHFSA-N 446.366 4.969 0 1 IJAF COc1cccc2cc3c(nc12)[C@@](CCC1OCCCO1)(c1ccc(Cl)cc1)NCC3 963054578 IHWKERAWBYDTMI-RUZDIDTESA-N 438.955 4.829 0 1 IJAF COc1ccc(-c2nc(C)nn2-c2cccc(C(=O)NCCc3ccc(Cl)cc3)c2)cc1 1857539967 RZTPSRKGEPYLEC-UHFFFAOYSA-N 446.938 4.877 0 1 IJAF Cc1ccccc1-c1cc(Nc2cc(O)cc(O)c2C(=O)N2Cc3ccccc3C2)n(C)n1 1857569212 XDFDFUJTCOCLHM-UHFFFAOYSA-N 440.503 4.706 0 1 IJAF O=C(O)C[C@H]1CCN(Cc2ccccc2OC(F)(F)F)C[C@H]1Cc1nc2ccccc2[nH]1 2356405729 CDEXDUBYZNRWGR-NVXWUHKLSA-N 447.457 4.617 0 1 IJAF C[C@@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)(C)O 2356658255 MDEALKHTZSTUGC-VCYRMAQTSA-N 448.688 4.691 0 1 IJAF COc1ccc(N2C(=O)c3c(n(C)c4ccccc34)[C@@H]2C)cc1OCCN1CCCCC1 28818832 CZLWVNMLZYHWCT-SFHVURJKSA-N 433.552 4.773 0 1 IJAF O=C(NCc1ccccc1)c1ccc2nc(-c3ccc(Cl)cc3)c(O)c(C(=O)O)c2c1 35087012 OJGAVGHLQILJIT-UHFFFAOYSA-N 432.863 4.889 0 1 IJAF Nc1scc(CN2CCN(c3c(F)cccc3F)CC2)c1C(=O)c1ccc(Cl)cc1 73221730 DHAUTGJWCQUFII-UHFFFAOYSA-N 447.938 4.815 0 1 IJAF CC(=O)NCCNc1ncc(-c2ncc(-c3ccccc3)s2)c(-c2ccc(F)cc2)n1 82165006 OOUQSZNQWIPGFJ-UHFFFAOYSA-N 433.512 4.621 0 1 IJAF COc1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)ccc1-n1cnc(Cl)c1 103235418 JFYKPAZFRIJSMN-UHFFFAOYSA-N 432.716 4.642 0 1 IJAF COCCCNc1ncc(C(=O)N[C@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)c(-c2cccc(C)c2)n1 105173274 HSTBYOQVFLIFEP-UDDWMFPDSA-N 436.600 4.701 0 1 IJAF Cc1csc2ncnc(N3C[C@H](CNCC[C@@H]4CCCN4C)C[C@@H]3c3ccccc3)c12 146424923 MFCBPEOSHZOUJX-ILWGZMRPSA-N 435.641 4.641 0 1 IJAF O=C(O)CCc1nc2ccc(O)c3c2c(c1CC(=O)c1cccs1)-c1ccccc1C3=O 586993973 NFGQTENJULBDSP-UHFFFAOYSA-N 443.480 4.656 0 1 IJAF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(Br)cc(F)c2[nH]1 587113698 SHZCGCGJSRCHBI-KRWDZBQOSA-N 444.226 4.883 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(CCOc3cc(O)c(Cl)cc32)[C@H]1c1ccc(F)cc1 587327915 IEDWGRZOKOTHNJ-JTHBVZDNSA-N 426.827 4.927 0 1 IJAF CCOC(=O)Cc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587346541 JEWDYACZHWPIBG-RSXGOPAZSA-N 434.463 4.911 0 1 IJAF CCOC(=O)[C@H](c1ccccc1)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587347623 LUZAAQIIOJINJT-FXSPECFOSA-N 434.463 4.996 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1ccc4cccnc4c1OC(=O)c1ccccc1)[C@@H](C2)C3=O 587437126 XBSMCCYRBJTKQJ-CPJSRVTESA-N 437.451 4.951 0 1 IJAF CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@]23Oc2cc(OC)cc4c2C(=O)[C@H]3C4)cc1 587455540 OFZIDUODJRHLRG-JAMKYWPSSA-N 442.467 4.597 0 1 IJAF CCc1cc(Br)cc2c1NC(=O)[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587496682 JNUYYZHTDJFBHH-JOCHJYFZSA-N 426.310 4.703 0 1 IJAF CCOC(=O)c1ccc(NC(=S)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1 587660343 AZBZYYCPOWINBS-UHFFFAOYSA-N 447.491 4.624 0 1 IJAF CCOC(=O)C[C@]1(c2cccc(Cl)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587696225 DPWSMWOYNYQGLL-FKIZINRSSA-N 440.740 4.973 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(F)cnc2NC(=O)C(C)(C)C)N1 587732540 MRRBSAKOMCYJBV-QGHHPUGFSA-N 438.316 4.731 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ncccc2NC(=O)OC(C)(C)C)N1 587742170 JTAPLMSJMBLWEC-DIFFPNOSSA-N 436.325 4.954 0 1 IJAF C[C@H]1CN(c2ccccc2[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)C[C@@H](C)O1 587765499 CSOVKSXTBJBJNQ-JTVJFQFKSA-N 433.365 4.825 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(-c3ccccc3)nc3ncccn23)N1 587773456 ITTAAIKBXJPNEC-RBZFPXEDSA-N 437.316 4.922 0 1 IJAF COc1nc(N2CCCCC2)sc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587852633 MMWPKBFMZSYYBL-BZNIZROVSA-N 440.382 4.667 0 1 IJAF CC(=CCN1CN(C)c2ncnc(N)c21)CC[C@]1(C)[C@H](C)CC[C@]2(C)C(CO)=CCC[C@@H]21 2356782541 FNNGFBVJNBBRIH-AQRIHKAZSA-N 439.648 4.770 0 1 IJAF Cc1oc(-c2ccccc2)nc1COc1ccc(CCCCC[C@H]2OC(=O)NC2=O)cc1 3808336 LDNQTQSVQJIVPS-JOCHJYFZSA-N 434.492 4.967 0 1 IJAF Cc1cc2c(c(-c3ccc4nc(C)ccc4c3)c1)O[C@@H](CNC(=O)Cc1ccn(C)c1)C2 11785912 FLYKQPYALHBFIX-HSZRJFAPSA-N 425.532 4.520 0 1 IJAF O=C1OC2(CCN(CCc3c[nH]c4ccc(F)cc34)CC2)CN1Cc1ccc(Cl)cc1 13743423 PDMAZBAIJCAKJF-UHFFFAOYSA-N 441.934 4.990 0 1 IJAF CCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Br)cc1 28823166 FIBNDASOWKUFPL-CYBMUJFWSA-N 446.794 4.979 0 1 IJAF O=C1c2ccccc2[C@@](O)(c2ccc(Cl)cc2)N1Cc1cccc(Br)c1 66124458 XXDWIKWXHIEZMQ-NRFANRHFSA-N 428.713 4.952 0 1 IJAF O=C(O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)c1 100842487 GINQQBLQHJBPNW-QMWXCIFZSA-N 447.490 4.808 0 1 IJAF CCCc1nc(-c2ccc(OC)cc2)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)o1 103294286 MYNDDCOZHTVRAE-UHFFFAOYSA-N 439.943 4.919 0 1 IJAF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C 137671675 UTDFXFIVTXMDIP-YHIFHOMHSA-N 436.677 4.669 0 1 IJAF O=C(c1ccccc1-c1cccs1)N1C[C@@H]2CN(c3nccc(-c4ccccc4)n3)[C@@H]2C1 150139665 JPUWQDQOTJPGPA-AUSIDOKSSA-N 438.556 4.833 0 1 IJAF COc1ccc2c3c1O[C@@H]1[C@H]4OC[C@@]4(CCCCc4ccccc4)C[C@H]4[C@@H](C2)N(C)CC[C@]314 169290006 CQYVRVJVDCTZCD-VOCIWFSCSA-N 445.603 4.772 0 1 IJAF O=S(=O)(Nc1nccs1)c1ccc2c(-c3ccn(-c4ccccc4)c3)nccc2c1 225076890 QYGWNHOHFRVSJN-UHFFFAOYSA-N 432.530 4.950 0 1 IJAF O=S(=O)(c1cccc2ccccc12)n1ccc2ccc(N3CCN4CCCC[C@H]4C3)cc21 253701661 LOLNUGRRRGWLEA-QHCPKHFHSA-N 445.588 4.706 0 1 IJAF CC(=O)c1cccc(NC(=O)NCCCN2C[C@H]3CC[C@H]2[C@H](Cc2ccc(F)cc2)C3)c1 254093084 MKZSQKHBMZZFJJ-HOKHCIIBSA-N 437.559 4.883 0 1 IJAF CN(C)C[C@H]1C[C@@H](c2nc(-c3cccc(OCc4ccccc4)c3)c3c(N)nccn32)C1 261177481 VGKYCQHCDYKNJN-TYKWCNGQSA-N 427.552 4.613 0 1 IJAF CC1=C[C@H]2OC(=O)[C@@H](CN3CCN(C/C=C/c4ccccc4)CC3)[C@@H]2CCC(C)=CCC1 299808129 NGGNAVDCLZLCMJ-MLEOQEFISA-N 434.624 4.942 0 1 IJAF CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2ncccc2CO)cc1 474602382 BEIRCCYWJWRLDH-UHFFFAOYSA-N 430.957 4.993 0 1 IJAF C[C@@H](Sc1ncccn1)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 586964210 YTOPXYOEIGALGT-GFCCVEGCSA-N 445.957 4.660 0 1 IJAF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3cncc(OC)c3[nH]2)cc1OC 587058574 XHJJSUSVRSIWKG-UHFFFAOYSA-N 438.871 4.556 0 1 IJAF COc1cc(C)c(N)c(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)c1 587249441 LQHMOKUGQVDUCE-UHFFFAOYSA-N 442.928 4.583 0 1 IJAF Nc1ccccc1[C@@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338193 QZKMJOUKPDHUCR-RSXGOPAZSA-N 426.447 4.811 0 1 IJAF O=C1C[C@H](c2ccc(N3CCOCC3)c(Br)c2)Oc2c1ccc1c2CCCC1 587495939 FZEXXYCZHUIUCD-JOCHJYFZSA-N 442.353 4.871 0 1 IJAF CC1(C)Cc2[nH]nc(C(F)(F)F)c2[C@@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587557514 SJQOLJDQLYOWQJ-HTAPYJJXSA-N 444.409 4.964 0 1 IJAF C[C@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587586163 HWFWZYHXNBIDDP-BQMFCVJUSA-N 425.481 4.512 0 1 IJAF COC(=O)CCC[C@]1(c2ccc(OC)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587602492 YEDWDHJCODIFKL-JYFHCDHNSA-N 448.471 4.601 0 1 IJAF O=C1c2ccccc2[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cccc(O)c21 587610541 QGAQRPHXRBJCLC-WNCULLNHSA-N 436.419 4.548 0 1 IJAF CCN(CC)c1ccc(-c2nn(C(=O)c3cccc(F)c3F)c(=O)c3ccccc23)c(O)c1 587666835 FZCAAUHDZKDHBI-UHFFFAOYSA-N 449.457 4.582 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCOc3cc(Br)ccc32)N1 587684806 POVRSNBDMXIYEQ-XTZNXHDOSA-N 441.138 4.911 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cccc(CO)n3)cc2)N1 587775338 ZHJIHUUZVXGRNR-MCMMXHMISA-N 427.317 4.766 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@H]1CC[C@@H]2CN(C(=O)OC(C)(C)C)C1 587776675 YDEXZXSFIXABSL-DNFSTRJWSA-N 439.369 4.595 0 1 IJAF COc1nc(N2CCCCC2)sc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587856633 YDTNCPDYSDAIHH-BZNIZROVSA-N 440.382 4.667 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ncc2c(n1)-c1ccccc1CCC2 587868689 ORULNNPZWJHUHZ-UHFFFAOYSA-N 437.425 4.907 0 1 IJAF Cc1ccccc1[C@@]1(c2ccccc2CN2CCOCC2)NCCc2cccc(Cl)c21 963380734 MLRKMMZSSHOUPM-MHZLTWQESA-N 432.995 4.918 0 1 IJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(CC(=O)c1cc(C)ccc1O)c1cccc(F)c1 963607095 IXEMWDIQDJPVFV-CRYYWNKWSA-N 449.522 4.908 0 1 IJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@H]2c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 963614943 ZWCVJSDGFXCAEV-IPQOISQHSA-N 427.884 4.939 0 1 IJAF CC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(SCCCO)nc12 1857573807 DRMWODYMTZYUOM-UHFFFAOYSA-N 434.569 4.625 0 1 IJAF CCCC[C@H](CC)CN1C=N[C@@H]2C(=O)NC(Cc3ccc(OCc4ccccc4)cc3)=N[C@@H]21 1857608862 TUERUXQAQDTRSA-YMSRPXOMSA-N 446.595 4.591 0 1 IJAF CC(=O)OCC1=C[C@@H]2CC[C@@H]3[C@](C)(COC(=O)CC(=O)O)CCC[C@@]3(C)[C@@]23CC[C@H]1C3 2356426327 VASDZRJLMQGQLQ-KXWHLAQLSA-N 432.557 4.517 0 1 IJAF CO[C@@H]1C[C@H](CC[C@@]2(C)[C@@H]3CCC=C(COC(C)=O)[C@@]3(COC(C)=O)CC[C@H]2C)CO1 2356661796 PUPLZFXCMMDGOD-CFQHQGKLSA-N 436.589 4.661 0 1 IJAF CCc1ccc(-c2nc(CN3CCC(C(=O)NCc4ccc(F)cc4)CC3)c(C)o2)cc1 4143256 VHENOIKYYDCJNM-UHFFFAOYSA-N 435.543 4.880 0 3 IJAF O=C(c1csnn1)N1CCC2(CC1)CCN(C(c1ccccc1)c1ccccc1)CC2 3956173 DFSRVFCVJDNSFS-UHFFFAOYSA-N 432.593 4.646 0 1 IJAF CCOc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCc2ccccc2N)cc1 4080253 OGKRFWLCTUHYMH-ISKFKSNPSA-N 449.938 4.729 0 1 IJAF Cc1sc(C)c2[nH]c([S@](=O)Cc3cc(OCC(F)(F)C(F)(F)F)ccn3)nc12 13448876 YLHWTZIMDHCCKB-NDEPHWFRSA-N 439.431 4.520 0 1 IJAF CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CCC(F)(F)C1)c1ccccc1 28827239 AWCMWLOUUNVAMP-QHCPKHFHSA-N 447.476 4.938 0 1 IJAF COc1cccc(N2Cc3c(nc(C)c(CN)c3-c3ccc(Cl)cc3Cl)C2=O)c1 34804618 SYMDFDAHENEOLS-UHFFFAOYSA-N 428.319 4.992 0 1 IJAF CCOc1ccc2nc(NC(=O)CSc3cc(=O)c4c(C)c(C)sc4[nH]3)sc2c1 66113121 NCFUVJAJVDUZEU-UHFFFAOYSA-N 445.591 4.946 0 1 IJAF CC(C)Oc1ccc([C@@H](NC2CCN(C(=O)OC(C)(C)C)CC2)c2cccnc2)cc1 72185090 HGDIETCJEPAMKS-HSZRJFAPSA-N 425.573 4.947 0 1 IJAF CC(=O)O[C@@H]1C[C@@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@@]2(C)CCC[C@@](C)(C3CCCC3)[C@H]12 85542572 NCUGTTUYUCWMHH-UXKFHKBXSA-N 432.601 4.955 0 1 IJAF biogenic,in-vitro CC(C)c1ccc(NC(=O)[C@H](CC(=O)c2cccc3c2CCCC3)N2CCN(C)CC2)cc1 169333874 PRVBTUDGHOEEHZ-SANMLTNESA-N 447.623 4.516 0 1 IJAF O=C(c1ccccc1)c1[nH]n(-c2ccccc2)c2c(O)n(-c3ccc(Cl)cc3)c(=O)c1-2 169688680 UTMKJKUMNVRLJL-UHFFFAOYSA-N 429.863 4.651 0 1 IJAF Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccnc(N2CCOCC2)c1 220700704 ITCUYRPGRFYIBZ-UHFFFAOYSA-N 442.441 4.560 0 1 IJAF COC(=O)CC(=O)NC1(c2ccc(-c3ccc(CCN4CCC[C@H]4C)cc3)cc2)CCCC1 299852341 QNKCGPKXVIIZNH-OAQYLSRUSA-N 448.607 4.829 0 1 IJAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2cc(Cl)cc(Cl)c2[nH]1 586952955 LBWLLGDWRKOHII-UHFFFAOYSA-N 425.322 4.794 0 1 IJAF Nc1ccc(-c2ccc3nc(Cc4csc(NC(=O)c5cccs5)n4)[nH]c3c2)cc1N 587019924 ZZWSWYJQIUFJED-UHFFFAOYSA-N 446.561 4.755 0 1 IJAF Cc1ccc2nc(C3(OCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1C 587091684 MQDRNELEYNNTCK-UHFFFAOYSA-N 427.467 4.985 0 1 IJAF Cc1c(Br)cc2nc([C@@H]3CN(C(=O)OC(C)(C)C)CC3(F)F)[nH]c2c1C 587132037 HWGIPPKCNHSIBV-NSHDSACASA-N 430.293 4.912 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2C(=O)c2cccc(Br)c21 587370244 CYBKWUCWFLKMSV-HSZRJFAPSA-N 434.289 4.793 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1cnn(-c3ccc(Br)cc3)c1)CC2=O 587459397 WKJHUNAECTVEAF-FQEVSTJZSA-N 427.298 4.999 0 1 IJAF CCn1nc(C)c([C@@]2(C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C 587703258 GIFDODQVCSWUIF-VVVCHXIZSA-N 434.275 4.762 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ccc(C(N)=O)cc3)o2)N1 587746757 HWLJHWSDQZDVOL-GIPWTMENSA-N 429.289 4.571 0 1 IJAF CCOC(=O)c1[nH]c2c(c1C)[C@]1(CCC2)N[C@H](C)Cc2ccc(F)c(Br)c21 587792584 PHEBJIVHKJQYEY-FIKIJFGZSA-N 435.337 4.516 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2c[nH]c(C(=O)O)c2)(C2CCCCC2)N1 587794028 SKLOYWCITNEOIG-LAJNKCICSA-N 435.337 4.973 0 1 IJAF COc1cc2c(cc1OC)[C@@H](c1cc(Br)cc3c1OCCC3)N(C)[C@@H](C)C2 962622036 IBRAEYDYHCTJRJ-ZSEKCTLFSA-N 432.358 4.757 0 1 IJAF CCCc1ccc2c(c1)[C@]1(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc31)C(=O)N2 962963189 XUGCTVGUZSAYGD-QHCPKHFHSA-N 430.470 4.505 0 1 IJAF CCOc1ccc([C@H]2c3c(F)cccc3C[C@@H]3CCCN32)cc1I 963105456 MFJRRODBQDYVOZ-YWZLYKJASA-N 437.296 4.939 0 1 IJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1cc(-c2cccnc2)cs1 963131636 AJXQRRZWJBUEDK-RDJZCZTQSA-N 443.550 4.602 0 1 IJAF Cc1ccc(-n2nc(C)c([C@H]3N[C@@H](C(=O)O)Cc4c3cnc3ccccc43)c2Cl)c(C)c1 963219010 CIFWUPPGFFFUQT-OFNKIYASSA-N 446.938 4.687 0 1 IJAF C[C@H](Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)Cn1nnc(-c2ccccc2)n1 1857591339 VOSXYIPUOZDUFX-INIZCTEOSA-N 434.883 4.822 0 1 IJAF COC(=O)Nc1nc2ccc(OCc3nnc(SCc4ccccc4)o3)cc2s1 1857648237 GRKFVBROGRLIRA-UHFFFAOYSA-N 428.495 4.729 0 1 IJAF C[C@@H]1c2nc(NC(=O)Cc3cccs3)sc2C[C@@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12 2356311709 BGRLQULKXSPNMP-JFYBBHMVSA-N 430.595 4.639 0 1 IJAF COc1cccc(NC(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N3CCCC3)C[C@@H]2C(C)C)c1 2356671855 OGEABJIUMBVJFD-SXWKCWPCSA-N 427.589 4.684 0 1 IJAF CC(C)S(=O)(=O)Nc1cccc([C@H](c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1 13761617 QXFFMPDDRMQRJB-OAQYLSRUSA-N 445.581 4.696 0 1 IJAF CCCOc1cccc(N2CCN(CCCN3C(=O)CCc4c(Cl)cccc43)CC2)c1 13803886 BUECEZVRRWNRCU-UHFFFAOYSA-N 442.003 4.620 0 1 IJAF O=C(Nc1ccc(F)c(Cl)c1)N(CCN1CCCC1)[C@H]1CC=C(c2cncnc2)CC1 28650196 QTHAOPAVXYHZRO-FQEVSTJZSA-N 443.954 4.835 0 1 IJAF FC(F)(F)c1ccc(-c2cnc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]2)cc1 28953846 BIJIVSPFADJGFP-UHFFFAOYSA-N 441.379 4.836 0 1 IJAF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@@H](O)[C@@](C)(O)CO 33820697 KUIHAHXZFFZCMZ-GIYZECJBSA-N 432.645 4.677 0 1 IJAF CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CC(C)=C4CC5(CC[C@]4(C)[C@H]3CC[C@@]21C)OCCO5 38799785 UOYMGHSCINLOBK-RDSQHOHCSA-N 430.585 4.973 0 1 IJAF biogenic CCCCCN1CCN([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C[C@@H]2O)CC1 40955455 FIHMOABFVLAYNL-SMNCUOCCSA-N 446.720 4.537 0 1 IJAF CC(C)(C)c1ccc(OCC(=O)N[C@H]2CCN(c3ccnc4cc(Cl)ccc34)C2)cc1 45168691 GOGAPXQYSKGQCX-IBGZPJMESA-N 437.971 4.960 0 1 IJAF CCCCCCC(=O)Oc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2 58575873 KZNXZJAUEGGOBO-UHFFFAOYSA-N 434.512 4.964 0 1 IJAF COc1ccccc1N1CCN(C[C@H]2CCC(c3ccccc3)(c3ccccc3)[C@@H]2O)CC1 73279544 GZRLRTFOHXYECM-QDPGVEIFSA-N 442.603 4.574 0 1 IJAF O=C(C[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)[C@@H]1CCCO1 100638896 APMFNPRUTIJTDO-ROKPMTFOSA-N 427.585 4.929 0 1 IJAF N=C(Nc1cccc(C2(O)CCN(C(=O)OCc3ccccc3)CC2)c1)c1cccs1 169325192 LEHDBLFKAQGZNO-UHFFFAOYSA-N 435.549 4.806 0 1 IJAF CCOc1ccccc1[C@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169694957 FGVLJAQVFYZUDP-VXKWHMMOSA-N 446.503 4.629 0 1 IJAF Cc1cccnc1CN1CCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1=O 206205665 LFAYXZURNRGHNN-UHFFFAOYSA-N 428.410 4.990 0 1 IJAF N[C@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2cc(Br)c(F)c(F)c2[nH]1 587080889 UZNCMFRTWSFPOV-LLVKDONJSA-N 425.664 4.981 0 1 IJAF Cc1cc(-c2nc3cc(OCCN(C)C)ccc3[nH]2)ccc1-c1ccc(C(=O)O)c(F)c1 587144707 NWPRQDBTIOJOGQ-UHFFFAOYSA-N 433.483 4.983 0 1 IJAF COc1cc2c3c(c1)O[C@]1(C(Oc4ccccc4)=C(C)Oc4cc(O)ccc41)[C@@H](C2)C3=O 587453995 QQLGNFLFZCFCRP-FNZWTVRRSA-N 428.440 4.747 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCCc1c2cnn1-c1ccc(F)cc1 587574415 ZQMKIFWFJKIEPY-OZXSUGGESA-N 442.446 4.910 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CC[C@H]1CN(Cc3ccccc3)C[C@@H]12 587593557 KHNDCEWXSAHDEF-PTPZFQRBSA-N 427.500 4.635 0 1 IJAF CCCCN(CCCC)c1ccc(-c2nn(-c3nccn3C)c(=O)c3ccccc23)c(O)c1 587664043 VSASUTLUGXOTEQ-UHFFFAOYSA-N 445.567 4.898 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ncc(F)cc2Br)N1 587731816 KWURETRRXLVFEW-BCTVWOGZSA-N 432.106 4.683 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3c2cnn3-c2ccccc2)N1 587755943 CAGGHWHOFNCQGN-FPTDNZKUSA-N 426.333 4.888 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC[C@@]23CCN(C(=O)OC(C)(C)C)C3)N1 587774880 PZQIAYGYOZDLKJ-HBUDHLSFSA-N 439.369 4.739 0 1 IJAF Cc1nn(-c2ccccc2)c(N)c1[C@@H]1c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962634494 MTSGSKVAVBVVLO-IGKIAQTJSA-N 435.575 4.599 0 1 IJAF COc1ccc2c(c1OC)[C@@](c1ccnc(C)c1)(c1c(OC)cccc1OC)N(C)[C@H](C)C2 962635860 UZGRKMIVHAOEPB-CLYVBNDRSA-N 448.563 4.593 0 1 IJAF CCOC(=O)CCC[C@@]1(c2ccccc2C(F)(F)F)c2ccsc2CCN1C(N)=O 962720789 YALZNOIXNZGOPK-HXUWFJFHSA-N 440.487 4.681 0 1 IJAF O=C([C@H]1Cc2ccccc2[C@@](C[C@H]2CC[C@H](C(=O)O)CC2)(c2ccccc2)N1)C(F)(F)F 962732174 XPFVISPPJBEQLX-TYQZJNGASA-N 445.481 4.857 0 1 IJAF Cc1cccc([C@@]2(c3ccccc3CN3CCCC3)NCCc3c2c(C(C)C)nn3C)c1 962918948 ODVDFVCGWHIIBR-NDEPHWFRSA-N 428.624 4.885 0 1 IJAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@](c2ccc(F)cc2)(c2ccco2)N1 963177446 IORBRGDGWYGFBL-XLIONFOSSA-N 439.792 4.982 0 1 IJAF Cc1noc(C)c1-c1ccc2c(c1)nc1n2[C@H](CN2CCOCC2)C[C@H]1Cc1ccccc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c1ccccc1-c1cccnc1C(=O)NCC1CC1)c1ccccc1 603801 XDJDZSJJFQIPAM-SFHVURJKSA-N 429.520 4.876 0 1 IJAF CCOc1cccc(-c2onc(-c3ccc(OC)cc3)c2C(=O)N[C@H](CO)[C@H](C)CC)c1 774163 LCXMPHPCLKKATM-IIBYNOLFSA-N 438.524 4.553 0 1 IJAF CCCCCCC1=NO[C@H](c2cccc(OCC)c2)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4295409 HGXYZSWOCUJRAI-ISJGIBHGSA-N 438.568 4.949 0 1 IJAF CCSc1ccnc(C[S@](=O)c2nc3ccccc3n2C(=O)OCC(C)C)c1C 13820780 HPGYIOQSPVFGSE-GDLZYMKVSA-N 431.583 4.800 0 1 IJAF COCCN(C)Cc1csc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)n1 13984533 HAPYRYHOWNOKDB-UHFFFAOYSA-N 434.005 4.923 0 1 IJAF CCc1cc(CNC(=S)CCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O 36487241 QOEJKJWIERPKMF-UHFFFAOYSA-N 432.655 4.968 0 1 IJAF CN(c1ccc(NC(=O)c2cccc(F)c2)cc1)[C@H]1CCCN(Cc2cccc(O)c2)C1 45230414 MOEBNDSQKNCZTE-DEOSSOPVSA-N 433.527 4.884 0 1 IJAF O=C(Nc1nonc1NCc1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1 45337130 PWTGEUJARMSQJL-UHFFFAOYSA-N 430.308 4.972 0 1 IJAF O=P(O)(O)Oc1ccc(Oc2ccc(-c3noc(-c4ccc(F)cc4)n3)cc2)cc1 59225597 MCEFRYHRTUFSPY-UHFFFAOYSA-N 428.312 4.807 0 1 IJAF COc1cc(-c2nc(N3C[C@@H](C)C[C@@H](C)C3)ncc2-c2ncc(C)o2)cc(OC)c1OC 82167117 ZQMMEGMMVONRJV-GASCZTMLSA-N 438.528 4.615 0 1 IJAF CCCC[C@H](CC)CNC(=O)[C@@H]1C[C@@H](O)CN1c1nc(-c2ccc(Cl)cc2)cs1 82194454 IHJNCTQWPMURHT-CVAIRZPRSA-N 436.021 4.736 0 1 IJAF O=Cc1ccc([C@@H](C2CCCC2)[C@H]2C[C@@H](CN[C@@H]3CCCC34CCCC4)[C@@]3(O)CN23)cc1 85547807 JXFMFXGKZSQORA-MZHIQHMVSA-N 436.640 4.868 0 1 IJAF biogenic,in-vitro C[C@@H](c1ccccc1)N1C[C@H]2[C@H](NC(=O)[C@@](O)(c3ccccc3)C3CCCCCC3)[C@H]2C1 101120206 LRNJBUPZDCHNPN-WHILRTHBSA-N 432.608 4.652 0 1 IJAF COc1ccc2ccc(Oc3cncc4nnc(-c5ccc(OC(F)F)cc5)n34)cc2n1 103302866 GCCMQYNBUCBGOJ-UHFFFAOYSA-N 435.390 4.742 0 1 IJAF COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCCCC3)c12 117799442 BOWZLOCTDYTWKK-UHFFFAOYSA-N 435.911 4.868 0 1 IJAF CC[C@H](NC(=O)c1cc(C(=O)N[C@H](CC)c2ccccc2)c2n1CCOC2)c1ccccc1 146122278 OIAHOHDKGALLJK-PKTZIBPZSA-N 445.563 4.781 0 1 IJAF O=C(Nc1cccnc1)c1cc(-c2ccco2)nc2ccc(-c3ccc4[nH]c(=O)[nH]c4c3)cc12 150119011 QCQMWMKFTACUQG-UHFFFAOYSA-N 447.454 4.979 0 1 IJAF Cc1ccc(Cn2c(Nc3ccc(Oc4ccccc4)cc3)nc(=O)n(C(C)C)c2=O)cc1 200526806 WTXITHIOEDHEDI-UHFFFAOYSA-N 442.519 4.879 0 1 IJAF Cc1ccc(-c2cc3c(N[C@@H](Cc4ccccc4)P(=O)(O)O)ncnc3s2)cc1 222959732 UYKRLVOVLULTHW-LJQANCHMSA-N 425.450 4.825 0 1 IJAF Fc1ccc(-c2c(-c3cc(-c4nn[nH]n4)ccn3)ncn2Cc2ccccc2Cl)cc1 225940382 BRSDWTFJHHGKFU-UHFFFAOYSA-N 431.862 4.633 0 1 IJAF CC(C)OC(=O)[C@H]1[C@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@H]2CC[C@H]1N2C 261179245 VQGZQBKAHKWBNQ-SSGKUCQKSA-N 429.507 4.874 0 1 IJAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](C)c1ccc(F)cc1 299874888 CBPRSZDEGVKQKX-VMSSMSMFSA-N 430.564 4.536 0 1 IJAF O=C(Nc1cccc2c1C[C@@H](O)[C@H](N1CCC(c3ccccc3)CC1)C2)c1ccc(F)cc1 473108277 LWEWLFIEDZBKEA-KAYWLYCHSA-N 444.550 4.786 0 1 IJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H]4C[C@@]45CCc4ccccc45)[nH]c3c2)cc1 586887862 JGJZHWUYWAULNU-SQJMNOBHSA-N 445.544 4.744 0 1 IJAF O=S(=O)(c1cc(-c2nc3cc(F)c(F)cc3[nH]2)ccc1Cl)N1CCc2ccccc21 586955954 XCXHDHFQUVOENZ-UHFFFAOYSA-N 445.878 4.913 0 1 IJAF O=[S@](Cc1nc2cncc(Br)c2[nH]1)C(c1ccccc1)c1ccccc1 586961248 TUZFHTOFMWZGAZ-AREMUKBSSA-N 426.339 4.759 0 1 IJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(CCc3ccccc3F)[nH]c2c1 587148741 FMZYNZVCMMJNQC-UHFFFAOYSA-N 429.904 4.941 0 1 IJAF CN(C(=O)OC(C)(C)C)[C@@H](c1ccccc1)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587192583 WDYCCLKJKSAFTG-LBPRGKRZSA-N 441.841 4.933 0 1 IJAF O=C(c1ccc(OCc2ccccc2)cc1)c1c(CO)oc2cc(Br)cnc12 587275477 BSXWSJBVCRMGMZ-UHFFFAOYSA-N 438.277 4.893 0 1 IJAF CCOC(=O)[C@]1(c2ccc(C)c(C)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587350668 SCWXCOHBIDFOEJ-JYFHCDHNSA-N 434.463 4.966 0 1 IJAF Cc1ccc2c(c1N)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C2=O 587577390 KDUQCKRTGPPCDR-NEKDWFFYSA-N 449.462 4.733 0 1 IJAF O=C1c2ccccc2[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccc(O)cc21 587611282 RYPPMVKVEHWMEC-YIXXDRMTSA-N 436.419 4.548 0 1 IJAF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(Cl)c1OC(C)=O 587696901 UWMGVUJPBUORMN-YYSFKGJASA-N 442.712 4.799 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ncccc2NC(=O)OC(C)(C)C)N1 587741673 HXMQKCLFYXFVKA-ZMZPIMSZSA-N 436.325 4.954 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(=O)NC2C3CC4CC(C3)CC2C4)N1 587746908 IWHRMAKXGYTEJJ-GVSJUPJCSA-N 449.408 4.669 0 1 IJAF Cc1ccc(-n2nc(C)c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c2O)cc1 587753541 BCVHUDMFZIJUQA-MPBGBICISA-N 430.321 4.720 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1ccc(O)cc12 587833324 MSPQUCVTIVEWAX-MYODQAERSA-N 438.296 4.664 0 1 IJAF COc1ccc(C2(c3nc4cc(I)cnc4[nH]3)CC3(CCC3)C2)cc1 587936230 VARCPBKPGOXAFB-UHFFFAOYSA-N 445.304 4.821 0 1 IJAF Oc1cc(-c2cccc(Br)c2)c(O)n1-c1cnc(Cc2ccc(F)cc2)nc1 587945563 NGLUAZUCEUQQOI-UHFFFAOYSA-N 440.272 4.838 0 1 IJAF Cc1cc(N)cnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1 653667721 BOELYIXGKQOSAD-UHFFFAOYSA-N 425.488 4.897 0 1 IJAF CN1[C@H](c2ccccc2)CC2(C[C@H]1c1ccccc1)N[C@H](C(=O)O)Cc1cc(F)ccc12 962901931 LURBJGRPUSRTEG-SDHOMARFSA-N 430.523 4.828 0 1 IJAF O=C(O)c1cccc2c1CCN[C@H]2c1ccccc1OCc1ccc(Br)cc1 963127978 YWNLIRFVEPNTMC-JOCHJYFZSA-N 438.321 4.961 0 1 IJAF COc1ccc(Cl)c2c1CCNC21CC2(CCN(C(=O)OCc3ccccc3)CC2)C1 963260591 ZBMDSQJDCKRFTL-UHFFFAOYSA-N 440.971 4.902 0 1 IJAF CCOc1c(Br)cc(Br)cc1[C@H]1NCCc2ccc(O)cc21 963328803 JFNMCURHQYWHEO-INIZCTEOSA-N 427.136 4.551 0 1 IJAF COc1ccc(OC[C@@H]2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(N)c2)cc1 1772637207 DZRXFZKZEKFBPO-AREMUKBSSA-N 446.547 4.883 0 1 IJAF C[C@@H]1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)C[C@H](O)C(=O)C(C)(C)O 2356665730 CUQOMYDXUGKSGZ-FUGPJITCSA-N 432.645 4.964 0 1 IJAF CCCC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)C(C)=C2C[C@@H]2C(C)=CC[C@@H](OC(C)=O)[C@@]12C 2356672058 VKVXQWRLMAZZEU-BKYNKYDCSA-N 444.568 4.975 0 1 IJAF O=C(NCc1ccccc1)[C@@H]1C(c2ccccc2)=Nc2ccccc2N1C(=O)c1ccncc1 169341690 PYSIMFPKYAMHTL-SANMLTNESA-N 446.510 4.548 0 3 IJAF CC(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)c(-c2ccc(CC(C)C)cc2)c1 13782456 STXYWCUVVCJPIR-UHFFFAOYSA-N 441.553 4.916 0 1 IJAF COc1ccc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(Cl)cc3)cc2)cc1 13936362 AVMUVLRWHODDMT-UHFFFAOYSA-N 447.969 4.958 0 1 IJAF C[C@H]1[C@@H]2Cc3cc(I)c(O)cc3[C@@]1(C)CCN2Cc1ccccc1 26815686 QNODZGKKBDKGDM-JBYOLUDKSA-N 433.333 4.721 0 1 IJAF CS(=O)(=O)c1ccc(-c2nc(NCc3cccs3)cc(OC3CCCC3)n2)cc1 29132284 UWEXWKJAXDNZFK-UHFFFAOYSA-N 429.567 4.542 0 1 IJAF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)[C@@H](O)C[C@H](O)C(C)(C)O 33820688 QGISRJAACUKIGH-FYSDQIOTSA-N 432.645 4.676 0 1 IJAF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C 36471416 HDWDAAVLZGJPEN-HHPBYGMMSA-N 434.661 4.733 0 1 IJAF biogenic Cc1cc2c(cc1OCCCCN1CCN(c3cccc4cccc(F)c34)CC1)C(=O)NC2 64540717 LBBDMGBKCDPMSN-UHFFFAOYSA-N 447.554 4.512 0 1 IJAF CC[C@H](NC(=O)c1c([S@](C)=O)c(-c2ccccc2)nc2ccccc12)c1ccccn1 66074401 FIIPJGCTDABQAH-QPHCHLROSA-N 429.545 4.915 0 1 IJAF C[C@H](Sc1nnc([C@@H](C)Oc2ccc(Oc3ncc(Cl)cc3F)cc2)o1)C(=O)O 103181550 SOJSZUUAESRXLQ-ZJUUUORDSA-N 439.852 4.755 0 1 IJAF C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)cc4)ncnc3cc2OC)CC1 141093206 ZQLJJJGEPYRQPD-UHFFFAOYSA-N 438.915 4.591 0 1 IJAF CC1(C)C=Cc2c(cc3oc4c(c(=O)c3c2O)C[C@H]2c3c(c(O)cc(O)c3-4)OC2(C)C)O1 205483059 ASMGHEGOFYUVCQ-LBPRGKRZSA-N 434.444 4.572 0 1 IJAF CCCCC[C@H]1NC(=O)/C(=C/c2cc(Br)c(OC)c(Br)c2)O1 473154515 IERXTATVFAZGRS-XXYUJHKVSA-N 433.140 4.614 0 1 IJAF CC(=O)c1ccc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@@H](C)C3)[nH]c2c1 586969315 VWLPVIYUTWNAPF-GJZGRUSLSA-N 447.564 4.615 0 1 IJAF N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2cc(Cl)c(F)c(F)c2[nH]1 587000418 JVDJCFJFDBEFRW-NSHDSACASA-N 425.664 4.981 0 1 IJAF CC(C)(C)OC(=O)Nc1snnc1-c1nc2cc(Cl)c(OC(F)(F)F)cc2[nH]1 587037952 BCBSDIGTJHRNIN-UHFFFAOYSA-N 435.815 4.980 0 1 IJAF Fc1ccc(-c2cn3c(Cc4nc5cc(Br)cnc5[nH]4)csc3n2)cc1 587165967 JHJSLWHUPSWZRK-UHFFFAOYSA-N 428.290 4.827 0 1 IJAF O=C1c2ccc(O)cc2O[C@@](Cn2ccnc2)(c2cccc(F)c2)[C@H]1c1ccc(F)cc1 587338719 VBPTWAVUIQTPJB-ZCYQVOJMSA-N 432.426 4.822 0 1 IJAF COc1cccc([C@]2(c3coc4ccc(O)cc34)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587455828 QJCPFWGLFMPSEY-IBVKSMDESA-N 428.440 4.847 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1cccc(Cl)c1)C1CCNCC1 587546653 JUXPCLNUGFMDBJ-DHLKQENFSA-N 435.907 4.902 0 1 IJAF CCn1ncc(C(=O)c2c(C(F)(F)F)[nH]c3c2c(Br)cc2n[nH]cc23)c1C 587622088 WXKXOBXQGBMBRZ-UHFFFAOYSA-N 440.223 4.581 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(NC(=O)C(F)(F)F)c2)N1 587711717 YKUUTPSYZADIKX-MLCYQJTMSA-N 445.254 4.887 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](Cc2ccncn2)(c2ccc(F)cc2)N1 587735899 RHJRTBAZOBKSRV-LRTDBIEQSA-N 430.296 4.538 0 1 IJAF Cc1nc(-c2cnccn2)sc1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587853199 POWVTHBDCVSSKP-APBUJDDRSA-N 433.350 4.608 0 1 IJAF C[C@]1(c2cnc3[nH]cnc(Cl)c2-3)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962646948 VKMIYWFYFGCSHD-KBMIEXCESA-N 429.955 4.573 0 1 IJAF CCOC(=O)[C@@]1(c2ccc(Br)cc2F)N[C@H](CC)Cc2c1[nH]c1ccccc21 962958534 QCJNGSNSRRDAPV-PEBXRYMYSA-N 445.332 4.801 0 1 IJAF CCC[C@]1(CC(=O)C2CC2)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963856276 WIJYGUVKQZPURG-CLOONOSVSA-N 429.557 4.996 0 1 IJAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(-c4cccnc4)nc3[C@H](C)[C@H]2[C@@H]1O 2356683765 DKHCWJDFSTXHHK-ZSKKCRRRSA-N 441.641 4.763 0 1 IJAF O=C1N[C@H](Cc2ccccc2)c2nc3ccc(Cl)cc3c(=O)n2-c2cc(Cl)ccc21 36389172 VJHWAKMQVGHVDD-LJQANCHMSA-N 436.298 4.720 0 3 IJAF O=C(N[C@@H]1CCCCN(Cc2ccc(Cl)cc2)C1=O)c1ccc(Cl)cc1Cl 199717588 LCQDELJMUJVENT-GOSISDBHSA-N 425.743 4.958 0 3 IJAF CC(=O)Nc1cc(C(=O)NCCCN2CCCCC2)ccc1Sc1ccc(F)cc1 3048801 SJXNULUOBMSRHQ-UHFFFAOYSA-N 429.561 4.541 0 1 IJAF CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc3c(c2)OCO3)C2=C(O)CC(C)(C)CC2=N1 15962374 SPICYFVTCSKASR-JOCHJYFZSA-N 431.492 4.893 0 1 IJAF CCCCCCN1CC(=O)N2[C@@H](c3cccc(C)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 16043161 MFKUYGGSTLGCGH-BVAGGSTKSA-N 429.564 4.742 0 1 IJAF biogenic CC(C)c1ccc(Cl)cc1CN1CCN(CC(=O)N2c3ccccc3C[C@H]2C)CC1 22941510 RLNVMGFHVCHHTP-LJQANCHMSA-N 426.004 4.559 0 1 IJAF N#Cc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(-c3ccc4ccccc4c3)c2=O)cc1 25411578 WTUAKVRYCSWZBD-NLFFAJNJSA-N 445.522 4.800 0 1 IJAF biogenic CC(=O)Nc1cccc2c(Oc3cncc(Nc4ccc5c(c4)C(=O)OC5)n3)cccc12 40977321 ZGVRPYHMLAOXSC-UHFFFAOYSA-N 426.432 4.795 0 1 IJAF O=C(Nc1cc(F)cc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cccc(OC(F)(F)F)c1 45372162 CDKGIWPJBVQWJK-UHFFFAOYSA-N 447.344 4.939 0 1 IJAF O=C(O)C1CCN([C@@H]2CC[C@@]3(C2)C(=O)c2cc(Cl)ccc2Oc2ccccc23)CC1 64390549 OSWDQWCAAIWPDM-OSPHWJPCSA-N 425.912 4.916 0 1 IJAF CCN(Cc1ccccc1)c1nc(NCc2ccco2)nc(Oc2ccc(OC)cc2)n1 82066917 FNOKPZRIAMOEIU-UHFFFAOYSA-N 431.496 4.904 0 1 IJAF Cc1csc([C@](C)(O)c2nnc(Nc3cccc(Cc4c(F)cccc4F)n3)s2)n1 103283801 ISLFKABXVBPHQD-FQEVSTJZSA-N 445.520 4.566 0 1 IJAF Cc1nc(N[C@H](C)c2cccc(OC(C)(C)C(N)=O)c2)cc(-c2ccc3ncsc3c2)n1 141863649 ZAGMKEFJPZZUNA-CQSZACIVSA-N 447.564 4.878 0 1 IJAF COC(=O)C1CCC2(CC1)CCN(c1ccc([C@H]3CC[C@@H](N4CCC[C@@H]4C)C3)cc1)C2=O 147052867 YTAMITIRNKQJQV-CMCKPDRUSA-N 438.612 4.893 0 1 IJAF CC(C)[C@@H](C)CC[C@@H](C)[C@H]1C[C@H](O)[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 255269413 SXIGWUNOQFOPHO-YKPRDBTMSA-N 448.688 4.691 0 1 IJAF O=[S@@](Cc1nc2c(F)cnc(Br)c2[nH]1)C(c1ccccc1)c1ccccc1 586961818 YALVBLWWEYUVDO-MHZLTWQESA-N 444.329 4.898 0 1 IJAF CCCCNS(=O)(=O)c1ccc2nc(Cc3ccc(C)c(C(F)(F)F)c3)[nH]c2c1 587095750 TZYUZCSLUWOLBX-UHFFFAOYSA-N 425.476 4.559 0 1 IJAF Cc1cc(Br)c(-c2nc3cc(Br)cc(C(=O)O)c3[nH]2)cc1F 587137705 HFUCVEBVDSTXBL-UHFFFAOYSA-N 428.055 4.901 0 1 IJAF O=C1c2ccc(O)cc2O[C@](c2ccc(F)cc2)(c2ncccn2)[C@@H]1c1ccc(F)cc1 587340789 ZEEBMUCBRDWPLC-RDGATRHJSA-N 430.410 4.763 0 1 IJAF CCOC(=O)CCC[C@@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342153 ZIMSBCVKCRRDNR-AHWVRZQESA-N 449.478 4.914 0 1 IJAF C[C@@]1(c2ccc(N3CCOC3=O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587349230 YMYMQYPNKJZOMZ-DHLKQENFSA-N 433.435 4.762 0 1 IJAF CCS(=O)(=O)c1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587359781 JCAFQFQLASDWTJ-UPVQGACJSA-N 440.492 4.599 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1c(Br)[nH]c(-c3ccncc3)c1C)O2 587374488 YHOJZOQBYRPLJM-OAQYLSRUSA-N 426.314 4.919 0 1 IJAF CCCc1c(O)ccc2c1O[C@](C)(c1cccc(CCCOCCOC)c1F)CC2=O 587468422 WWQYEWCLQZSWTR-VWLOTQADSA-N 430.516 4.960 0 1 IJAF CC1(C)C(=O)Nc2ccc([C@@]3(CCC(=O)O)CC(=O)c4ccc5c(c4O3)CCCC5)cc21 587527114 SXWMVWVBEQPCIP-AREMUKBSSA-N 433.504 4.521 0 1 IJAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(Br)c1O 587540756 QXCJQGJVNQXUQN-HRAATJIYSA-N 443.249 4.572 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(=O)NCc2ccc(Cl)cc2)N1 587693009 CVLCSIUWOXUFQJ-FKIZINRSSA-N 439.756 4.698 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@@H]2CCCN2C(=O)OC(C)(C)C)N1 587761112 OMBCTEATYSZCTK-RAJNIJHNSA-N 427.358 4.737 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H]3CC[C@H]2CN3C(=O)OC(C)(C)C)N1 587766107 FHAUSNRTGPZDLM-XLJMECGKSA-N 439.369 4.737 0 1 IJAF COc1ccccc1-c1nn(C)cc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587766236 UYNVADGNKAOGBY-YUNKPMOVSA-N 430.321 4.621 0 1 IJAF COc1ccc(-c2cccc(-c3nc4ccc(S(=O)(=O)C(F)(F)F)cc4[nH]3)c2)cc1O 587786587 LDUYSVSDBQTKLM-UHFFFAOYSA-N 448.422 4.905 0 1 IJAF CCOC(=O)Cc1ccc2nc(-c3ccc(-c4ccc(OC)c(OC)c4)cc3O)[nH]c2c1 587928196 ZUINXOJOMIGKTK-UHFFFAOYSA-N 432.476 4.725 0 1 IJAF O=C1[C@H]2C[C@]3(CC[C@H]2C(=O)N1Cc1ccccc1)NCCc1cc(-c2ccccc2)ccc13 962660314 IEKBLZDOCJCJPV-AHPZMPFVSA-N 436.555 4.680 0 1 IJAF COc1cccc([C@@]2(c3ccc(Cl)cc3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963228920 OVPCKFJMOJYAPF-AZGAKELHSA-N 444.918 4.788 0 1 IJAF 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COc1cc(Br)cc(C=O)c1OCc1nc2ccc(OC(F)(F)F)cc2[nH]1 586980359 QCGKYDKIMOOEOK-UHFFFAOYSA-N 445.191 4.624 0 1 IJAF Cc1c(Br)cnc2[nH]c([C@@H](N)Cc3c[nH]c4cc(Br)ccc34)nc12 587000502 BNLHXYOYZOZWCH-ZDUSSCGKSA-N 449.150 4.515 0 1 IJAF CCCc1cc(=O)oc2cc(O[C@@H](C)c3nc4ccc(C(=O)OC)nc4[nH]3)c(Cl)cc12 587077833 AJZGKJSSUBUAGJ-NSHDSACASA-N 441.871 4.597 0 1 IJAF C[C@@]1(c2cc(N3CCCC3)ccc2N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345978 QVWXHYVDFFXHQB-AHWVRZQESA-N 432.495 4.988 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)N(CC)c2c(Br)cc(C)cc21 587458225 HZUDPEXNGIKFRB-JOCHJYFZSA-N 444.325 4.643 0 1 IJAF CCCc1c(O)ccc2c1O[C@](c1ccc(O)cc1)(c1ccccc1C(=O)OC)CC2=O 587480114 NJEYAOMFDAWVHM-AREMUKBSSA-N 432.472 4.746 0 1 IJAF CCOC(=O)[C@@]1(c2ccc(Cl)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587705156 WWDQACBUWOGVMJ-WYRIXSBYSA-N 426.713 4.583 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ncc(Br)cc2F)N1 587729624 WDHHMOBDAOQDLG-VPTHRUTESA-N 432.106 4.683 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@@H]3CN(Cc4ccccc4)C[C@@H]32)N1 587771283 FVTVPGJOQXTZOT-NPDZVAPOSA-N 429.377 4.860 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(C(=O)OC(C)(C)C)C2(C)C)N1 587771733 XCYXHDDMYMOYOZ-ODXCJYRJSA-N 427.358 4.737 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)c2ccco2)(c2ccccn2)N1 587772408 NSXCNDNHEFEVHH-ZSEKCTLFSA-N 429.289 4.627 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cc(Br)c[nH]1 587864975 XFIAVBHMWJUNNN-UHFFFAOYSA-N 428.208 4.747 0 1 IJAF COCCOc1cc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)ccc1OC 653798115 VZBSYCDYSSJMAN-LEWJYISDSA-N 426.557 4.572 0 1 IJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@H]2c1cccc(S(=O)(=O)CC2CCCCC2)c1 963629137 AGSMJLMWRFAAFT-NSYGIPOTSA-N 443.609 4.681 0 1 IJAF CCCOC(=O)c1ccc(NC(=O)c2c(O)c3cc(Cl)ccc3n(CCC)c2=O)cc1 1772601857 CQNXXBJHIPRSJP-UHFFFAOYSA-N 442.899 4.590 0 1 IJAF COc1cc([C@H]2Oc3cc(O)cc4c3C(=C2O)C=C(c2ccc(O)cc2)O4)cc(OC)c1O 2356813114 CDPACCAJVCQMLE-RUZDIDTESA-N 448.427 4.657 0 1 IJAF C[C@@]1(C(=O)Nc2cccc3cccnc23)CCN1C(=O)Cc1ccc(Cl)cc1Cl 61926571 VCRRLGJHQJXFFV-QFIPXVFZSA-N 428.319 4.714 0 3 IJAF COc1cccc([C@H]2C[C@@H](c3ccc(OCc4ccccc4)cc3)n3nc(N)nc3N2)c1 2472304 OGNYWCWKLLNNTE-PKTZIBPZSA-N 427.508 4.594 0 1 IJAF CCCCCCC1=NO[C@H](c2ccoc2)[C@@H]1C(=O)NCCc1cccc(OC)c1OC 4274355 KDAVAQQNWKBRJQ-FYYLOGMGSA-N 428.529 4.670 0 1 IJAF CCCC(=O)O[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21 13761344 LYTDMCVOIIYDML-SFHVURJKSA-N 444.549 4.792 0 1 IJAF COC(=O)c1cccc(-c2cnc(C(=O)CCc3ccc(COc4ccccc4)cc3)o2)n1 29136238 TWZQDWXRNXOOPZ-UHFFFAOYSA-N 442.471 4.918 0 1 IJAF CCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(O)n2)cc1 29553025 MYVYNJHLRFIDBV-UHFFFAOYSA-N 440.459 4.768 0 1 IJAF Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)cc4ccccc34)CC2)cc1 36381536 CFADZSRDHBILAK-UHFFFAOYSA-N 449.601 4.783 0 1 IJAF COc1cc([C@@H]2SCC(=O)N2CCC23CC4CC(CC(C4)C2)C3)cc(OC)c1OC 40873330 WMKTXIZTDHHJSP-RGHJJJJLSA-N 431.598 4.893 0 1 IJAF COc1ccc(Cn2cccc2[C@@H](NS(=O)(=O)c2ccc(Cl)s2)C(C)C)cc1 45300901 PNCQLCWJKFEHSR-FQEVSTJZSA-N 439.002 4.936 0 1 IJAF COc1ccc([C@H]2ON=C(c3ccc(C4=NO[C@H](c5ccc(OC)cc5)O4)cc3)O2)cc1 48998883 RSJUVIQBXCXTMO-DNQXCXABSA-N 432.432 4.518 0 1 IJAF O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@@H]2Cc3[nH]ncc3[C@H]1C[C@H](c1ccccc1)C2 72123312 HOWZRGMUXMOUAI-LDBYXDLTSA-N 447.482 4.663 0 1 IJAF CC(=O)N(CCc1c[nH]c2ccccc12)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@H]12 82051840 PAVXCBGJGLTBLK-RSOFXRBBSA-N 434.580 4.873 0 1 IJAF CCCOC1CCC2(CC1)Cc1ccc(-c3cccc(OC)c3)cc1[C@@]21N=C(N)N(C)O1 141074626 OFEDQRWRYMWBRF-FNEQHPHYSA-N 435.568 4.618 0 1 IJAF NCC[C@@H](NCCC=C(c1ccccc1)c1ccccc1)C(=O)NCc1ccccc1Cl 169348756 IOFUBTADYAVOHU-AREMUKBSSA-N 448.010 4.785 0 1 IJAF CC(C)Oc1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC(C)(C)C)c2cccnc2)cc1 199838633 ASMMNBUEMJGDFO-QFIPXVFZSA-N 435.524 4.765 0 1 IJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nc1-c1ccc(F)cc1F 203332802 YIVMVDQFIWWBAZ-SFHVURJKSA-N 446.837 4.635 0 1 IJAF COc1cc(OC)cc(N(Cc2ccco2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204167873 XYUUXJDAJMUQMZ-UHFFFAOYSA-N 441.491 4.979 0 1 IJAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2cc(Cl)c(F)c(F)c2[nH]1 586946503 QXYYEWMVCVNKBG-UHFFFAOYSA-N 445.925 4.763 0 1 IJAF CC(C)(C)OC(=O)N1CCc2scc(-c3nc4c(Br)ccnc4[nH]3)c2C1 587032220 QRDNAPMHPFIAMM-UHFFFAOYSA-N 435.347 4.742 0 1 IJAF CCC[C@@H](NC(=O)c1cc2ccccc2s1)c1nc2ccc(N3CCN(C)CC3)cc2[nH]1 587034772 LKDBFFYUOPXSEF-HXUWFJFHSA-N 447.608 4.801 0 1 IJAF COC(=O)C1=C(C)NC(C)=C(c2nc3ccnc(O)c3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587057615 VRQPWLCQRWISDK-MRXNPFEDSA-N 445.306 4.535 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3ccc(C(=O)Nc4ccccc4)cc3)nc2c1 587247112 HEHGKDJMYCCJKE-UHFFFAOYSA-N 448.548 4.513 0 1 IJAF C[C@]1(c2ccc(Br)cn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587320484 ALIWHAWOZAEQFI-TZIWHRDSSA-N 428.257 4.963 0 1 IJAF C[C@@]1(CC(=O)NCCCc2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341451 XROVNRUFHRADNE-BDYUSTAISA-N 447.506 4.788 0 1 IJAF C[C@]1(CC(=O)Nc2ccc(NC(=O)C3CC3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587511064 IXXYEPZPMMAJRM-AREMUKBSSA-N 432.520 4.667 0 1 IJAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCC(F)F 587553010 CZBDFBVWKNFJIO-NFBKMPQASA-N 428.387 4.748 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(Br)cc(F)c1O 587557597 NPHRRXNFAPYWCE-JXFKEZNVSA-N 431.213 4.702 0 1 IJAF CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1C[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587588451 QQDVVLAWYWZAGW-KDKKVDMDSA-N 437.492 4.512 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2c(C(F)(F)F)nn(C)c2Cl)N1 587715368 BUGLQZUGKWNTBE-NZFNHWASSA-N 440.666 4.792 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2I)N1 587738257 MDOVOHNINLFHLR-FVMDXXJSSA-N 446.101 4.816 0 1 IJAF COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1-n1cnc(C)c1 587756114 QVYYNSBFPQDPCQ-XUSGNXJCSA-N 430.321 4.715 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Cc1nc2ccccc2n1C 587865561 BEVDFIUGULBPIJ-UHFFFAOYSA-N 428.414 4.737 0 1 IJAF COCCn1c(C)c(C)c([C@@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN23)c1C 962647038 VMVWSTCLVNKWCX-NAKRPHOHSA-N 429.608 4.896 0 1 IJAF C[C@H](CO)CC[C@]1(O)O[C@@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@@H]1C 2356454946 BLAWZIKKZHLPBD-FFNVBYATSA-N 434.661 4.748 0 1 IJAF COc1cc2cc(CCCOC(=O)c3ccc(C(F)(F)F)cc3)oc(=O)c2cc1OC 36388707 NFXOQUOYVGGXLR-UHFFFAOYSA-N 436.382 4.619 0 3 IJAF CCOc1ccc(-c2cn3c(n2)sc2cc(C(=O)NCCN(CC)CC)ccc23)cc1 9406616 UUULPVOGUXDYMM-UHFFFAOYSA-N 436.581 4.686 0 1 IJAF COc1cc([C@H]2c3cc4c(cc3O[C@@H](Nc3ccccc3)[C@@H]2C)OCO4)cc(OC)c1O 16958709 KIMKJIOHFAZKKP-HVVPNVAPSA-N 435.476 4.737 0 1 IJAF CCC1(CC)C(=O)N(C(=O)NCc2ccc3ccccc3c2)[C@H]1Oc1ccc(C(=O)O)cc1 27201820 YECNZYAJEMKVDA-DEOSSOPVSA-N 446.503 4.801 0 1 IJAF COc1ccc2c(c1)c(CCCC(=O)O)c(C)n2C(=O)c1ccc(Br)cc1 28125602 VOZPXKZFSGYVQB-UHFFFAOYSA-N 430.298 4.817 0 1 IJAF CC[C@@H](C)c1ncc(/C=C/C(=O)O)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 28569373 MCCKMMXSGGAVBK-ANYFNZRUSA-N 436.352 4.796 0 1 IJAF C[C@H]1CC[C@H](C)N1C(=O)c1ccc(-c2ccc(OCCCN3CC[C@H](N(C)C)C3)cc2)cc1 28760843 QQBOLCRBCDRYEZ-MCEYFSPLSA-N 449.639 4.771 0 1 IJAF CN(Cc1cccc(OCC(=O)O)c1)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 28871564 FOBVTPVTDUHSLZ-UHFFFAOYSA-N 425.488 4.910 0 1 IJAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OCCC1OCCO1 38907336 LDVUSEWLJKUPMB-UHFFFAOYSA-N 436.295 4.831 0 1 IJAF O=C(O)CNC(=O)/C=C\CCCCCCCCCC=C(Br)Br 59203984 ZLIHRGDEFDFVOK-BENRWUELSA-N 439.188 4.886 0 1 IJAF Cc1cc(N2C(=O)c3cccc(C)c3C2=O)ccc1N1C(=O)c2ccc(Cl)cc2C1=O 72112073 ZOVIMCLOMAFIEP-UHFFFAOYSA-N 430.847 4.558 0 1 IJAF CCOC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OCC)C1c1cccc(F)c1 95598240 VIFAPIPPFRGSHE-UHFFFAOYSA-N 443.902 4.973 0 1 IJAF COC(=O)[C@H]1CC[C@H](c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnn32)CC1 100619058 ZFOJEPQFYUHTKA-HDICACEKSA-N 443.507 4.613 0 1 IJAF CCS(=O)(=O)Nc1ccc2c(c1)/C(=C(/Nc1ccc(C)cc1)c1ccccc1)C(=O)N2 103298324 WRIUGGPSBFJQRC-FCQUAONHSA-N 433.533 4.689 0 1 IJAF COc1cc(CN(CC(C)C)C(=O)[C@@H]2CCN(Cc3ccccc3)C2)cc(Cl)c1OC 114097223 CVGYZQRJTBNIEG-OAQYLSRUSA-N 445.003 4.864 0 1 IJAF C[C@@]12O[C@H](c3ccccc3)[C@H](c3ccccc3)N1C(=O)[C@]1(C(=O)OCc3ccccc3)C[C@H]12 195425874 COQHVGKKFNVPQW-FWSZKYTGSA-N 439.511 4.807 0 1 IJAF Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1nc([C@H]2CCCO2)[nH]c1C 219110982 ICVWZRMDPRDIDT-HSZRJFAPSA-N 426.520 4.656 0 1 IJAF COc1ccc2c(c1OC)-c1cc(ccc1O)/C=C\C(=O)O[C@@H]1C[C@@H]2N2CCCC[C@@H]2C1 238763458 XIBIBQUUXNVTKE-ZAXSVDCXSA-N 435.520 4.704 0 1 IJAF COc1ccc(N2C(=O)[C@@H]3c4[nH]c5ccccc5c4[C@@H]4c5ccccc5C[C@@H]4[C@H]3C2=O)cc1 254077796 NOUHXKFGLHBKDC-LSAVBLLPSA-N 434.495 4.768 0 1 IJAF C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](N)CC[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 255285043 YQYXKZJKLISVTR-IOSYONRPSA-N 431.661 4.731 0 1 IJAF O=C(c1ccccc1-c1cccs1)N1CC[C@@H]2CN(c3cnc4ccccc4n3)[C@H]2C1 261095966 FKBFJEQPIKTRPN-VGSWGCGISA-N 426.545 4.709 0 1 IJAF Cc1ccc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccc(F)cc4)cn3)c2)cn1 299827354 GGJMKFUHJIIZJP-UHFFFAOYSA-N 430.443 4.611 0 1 IJAF Cc1ccc(Cn2c(=N)n(C[C@H](O)c3cccc(Br)c3)c3ccccc32)cc1 473083657 CSNLTLHBGZDMEL-QFIPXVFZSA-N 436.353 4.775 0 1 IJAF Fc1c(F)c(F)c2[nH]c(/C=C\c3cc(Br)c4c(c3)OCCO4)nc2c1F 587002514 VTOYOFPMLDRBEX-UPHRSURJSA-N 429.167 4.823 0 1 IJAF Cc1cc2nc(Cc3csc(NC(=O)c4cccc(O)c4)n3)[nH]c2cc1Br 587019168 GTZDTBBJLTZCLY-UHFFFAOYSA-N 443.326 4.639 0 1 IJAF Sc1nnc(SCc2nc3c(Br)ccc(Br)c3[nH]2)s1 587024964 HFKFDIBNDRGAQS-UHFFFAOYSA-N 438.195 4.520 0 1 IJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc([C@H](O)c3ccccc3Cl)[nH]c2c1 587058962 KAMQRNIOGLCSPO-LJQANCHMSA-N 448.331 4.752 0 1 IJAF CC(=O)c1ccc2[nH]c(-c3nn(C)c4nccc(-c5cccc(OC(F)F)c5)c34)nc2c1 587130487 LIBBOLRUGLALJX-UHFFFAOYSA-N 433.418 4.983 0 1 IJAF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(F)c(Cl)c2)C[C@H]1c1nc2cnccc2[nH]1 587142192 NCOWCUWJYHOKLP-UGSOOPFHSA-N 432.883 4.880 0 1 IJAF COc1cccc([C@]2(/C=C/N(C)C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587332844 DSDQOPKHGXTJHE-NYUHFOLESA-N 433.479 4.870 0 1 IJAF CC(C)(C)OC(=O)N1CC(F)(F)[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587336450 UCVOJTVRWBAVPJ-PGRDOPGGSA-N 449.425 4.515 0 1 IJAF C[C@]1(c2ccc(N3CCOCC3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587348441 WZWSERHTEVGVSP-AOYPEHQESA-N 433.479 4.642 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)[C@H](c2ccccc2)Oc2cc(OC)ccc21 587478756 IEMHYBALLGTEHY-IGKIAQTJSA-N 444.483 4.917 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(Br)c(Cl)n1 587542163 XKMXXUKQORJMGC-MAUKXSAKSA-N 432.657 4.906 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]c2ncc(C(F)(F)F)cc12 587558940 YJMCTXAEKCXBQJ-XLIONFOSSA-N 426.350 4.990 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C(=O)c2ccccc2Br)N1 587680917 VLGPAOOGFQLZEW-ABKXIKBNSA-N 427.111 4.809 0 1 IJAF COc1cccc([C@]2(C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)c1N 587705763 MYRKAVWLBJCQLF-XLFHBGCDSA-N 433.243 4.519 0 1 IJAF Cc1ccc([C@]2(CC(=O)C(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587722804 SXYXGNPIWZSPIK-YUNKPMOVSA-N 426.276 4.899 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCc3nc(-c4cccnc4)ncc32)N1 587778233 LSFREOZEQFHTDR-MCMMXHMISA-N 439.332 4.554 0 1 IJAF CCOC(=O)c1[nH]c2c(c1C)[C@]1(CCC2)N[C@H](C)Cc2cc(Br)c(F)cc21 587788755 AAKSJPGVUIJFMT-WSVYEEACSA-N 435.337 4.516 0 1 IJAF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3OCC3(C)COC3)c12 1772618904 MLRZYJFOSMJISR-UHFFFAOYSA-N 444.532 4.595 0 1 IJAF CC=C(C)C(=O)OCC1=CCC[C@H]2[C@@](C)(CCC3=CCOC3=O)[C@@H](C)CC[C@]12C(=O)O 2356620346 OCFZXDSINAWITG-IOYLPZCQSA-N 430.541 4.603 0 1 IJAF CC(=O)O[C@@H]1[C@H]2O[C@]3(CC[C@H]4[C@]5(C)CCCC(C)(C)[C@H]5[C@@H](O)C[C@]4(C)C3)[C@H]1CC(=O)[C@H]2C 2356798442 PHGDDFGLLXSYAT-YLGCIZDXSA-N 446.628 4.684 0 1 IJAF Cn1nc(-c2ccc3ccccc3c2)cc1[C@H]1CN2CC[C@H]1C[C@H]2CNCc1ccco1 2356818116 DQPHCYQLGVMWFR-RSEQLOHWSA-N 426.564 4.801 0 1 IJAF O=C(Nc1ccc(OCCc2ccccn2)cc1C(=O)O)c1ccc(Cl)cc1Cl 12358147 KPVYCWCEYPSTHH-UHFFFAOYSA-N 431.275 4.960 0 1 IJAF O=C(COc1ccccc1)Nc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1 13648388 KMBNVVBGWONPFT-UHFFFAOYSA-N 431.883 4.953 0 1 IJAF Cc1ccccc1[C@@H](CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1C(N)=O 13780331 UZQZDWHEAMUWIV-HXUWFJFHSA-N 425.506 4.719 0 1 IJAF CC(C)CCC[C@H](N[C@@H](Cc1ccc2c(c1)oc1ccccc12)C(=O)O)P(=O)(O)O 27553984 YKDCMMCHDYEGSQ-GHTZIAJQSA-N 433.441 4.501 0 1 IJAF COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCC1CCN(C)CC1 34800125 HIOMOLUQMPMYMG-UHFFFAOYSA-N 430.911 4.895 0 1 IJAF Cc1cccc(CN2CCC(N3CC(c4ccccc4)(c4ccccc4)NC3=O)CC2)c1 35325186 XZLJEIBXFOYRCP-UHFFFAOYSA-N 425.576 4.928 0 1 IJAF O=C1CCCN1CCCn1c(-c2ccsc2)nc2c(NC3CCCCCC3)ncnc21 82190699 IQPWKYPBHPKSJH-UHFFFAOYSA-N 438.601 4.702 0 1 IJAF CC(C)[C@H](C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccccc4)cc3)n2)c(=O)c1=O 101595919 BJNKDKLJGNNUHU-INIZCTEOSA-N 427.508 4.683 0 1 IJAF COCCCNC(=O)c1cnc(N[C@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)nc1-c1cccc(C)c1 105173173 VSIMZRSKSZXNAD-UDDWMFPDSA-N 436.600 4.701 0 1 IJAF C[C@@H]1CN=C(C(=O)[C@H](C)[C@H]2[C@H](O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C1 153008934 OENGBQNNEVGXFX-YBMSBAGSSA-N 427.629 4.583 0 1 IJAF O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@@H]2Cc3[nH]ncc3[C@@H]1C[C@@H](c1ccccc1)C2 169346229 HOWZRGMUXMOUAI-WJPUGNRLSA-N 447.482 4.663 0 1 IJAF O=C(O)CCc1nc2ccc(O)c3c2c(c1CC(=O)c1ccccc1)-c1ccccc1C3=O 586991679 VKZJCPLFAAWGJG-UHFFFAOYSA-N 437.451 4.594 0 1 IJAF O=c1cccc(-c2nc3cc(Br)ccc3[nH]2)n1CCOc1ccccc1Cl 587064328 PZIZHCPISBGJTL-UHFFFAOYSA-N 444.716 4.887 0 1 IJAF 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O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](c2ccccc2)(c2cccc(F)c2)N1 962702728 SPDAPVLXTXPLNT-IRLDBZIGSA-N 433.376 4.874 0 1 IJAF CC(C)c1ccccc1NC(=O)C[C@@]1(C)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962986571 DFBGEDNMMYRHSQ-VGOFRKELSA-N 436.886 4.585 0 1 IJAF Cc1cccc(-c2nn(CC(=O)Nc3ccccc3F)cc2-c2ccc3nsnc3c2)n1 1857586187 RPCVJUNHBMODGD-UHFFFAOYSA-N 444.495 4.703 0 1 IJAF C[C@@H]1CO[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@H](O)C1 2356480544 IAVFKUUCHOFYAF-HJNURJCGSA-N 432.645 4.765 0 1 IJAF Cc1ccc(C)c(N2CCN(C(=O)c3cc(C)nc4c3c(C)nn4-c3ccccc3)CC2)c1 8598049 PNSRVQKNCVOBPE-UHFFFAOYSA-N 439.563 4.617 0 1 IJAF CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4ccno4)CC3)CC2)cc1 13440407 QUMHBWQOADESGX-UHFFFAOYSA-N 427.614 4.734 0 1 IJAF CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1CCc2c(F)cccc2C1 13760023 BYVRVQNZFICZEB-OAQYLSRUSA-N 428.592 4.885 0 1 IJAF COc1cccc(Cn2nc(C(F)(F)F)c(Cc3cc4c(cc3Cl)OCO4)c2O)c1 28768095 QUMIXJKBFKIONU-UHFFFAOYSA-N 440.805 4.637 0 1 IJAF CNC(=O)c1c(C)c2c(c(C(=O)NC)c1-c1ccc(OC)cc1)Nc1ccccc1S2 40900965 VYEXFUCTAWZSLG-UHFFFAOYSA-N 433.533 4.598 0 1 IJAF COCc1ccccc1C(=O)N(CCc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2 45496389 ZIQBTEHAGKTCCC-UHFFFAOYSA-N 443.971 4.857 0 1 IJAF COc1ccccc1N(C)C(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 72179893 LOTXNVVOUIFCHR-UHFFFAOYSA-N 443.507 4.729 0 1 IJAF C[C@@H](CNC1CCCC1)NC[C@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 72180010 VKFDIGARNLAZKL-SJCJKPOMSA-N 449.439 4.816 0 1 IJAF CC(C)(NC(=O)c1ccc2ccccc2c1OCCOc1ccc(F)c(Cl)c1)C(=O)O 96170067 QEOOFORYFFDGJY-UHFFFAOYSA-N 445.874 4.683 0 1 IJAF COc1ccc(-c2[nH]c3cc(O)ccc3c2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1O 96938036 XODRCLVUYBXYQP-UHFFFAOYSA-N 449.459 4.512 0 1 IJAF COc1cc(CN(CC(C)C)C(=O)[C@H]2CCN(Cc3ccccc3)C2)cc(Cl)c1OC 114097225 CVGYZQRJTBNIEG-NRFANRHFSA-N 445.003 4.864 0 1 IJAF CCc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc(F)cn4)c3N2)cc1 142617072 AURWIOYIXRLAMD-MOPGFXCFSA-N 447.436 4.570 0 1 IJAF in-vitro Cc1ccc([C@H]2CCc3cc(Oc4ncc(C(=O)NCc5ccno5)s4)ccc3O2)cn1 169710642 LUUNEHLZGUHEJR-HXUWFJFHSA-N 448.504 4.623 0 1 IJAF CCCCc1nc(Cl)c(CO)n1Cc1ccc(NC(=O)[C@@H](N=O)c2ccccc2)cc1 169714653 VYZIDOLZYIIDNV-NRFANRHFSA-N 440.931 4.866 0 1 IJAF Cc1ccc(-c2ncco2)c(C(=O)N2CCC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]2C)n1 218427083 PRBOUMKUMAGYMX-WMLDXEAASA-N 445.445 4.564 0 1 IJAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3ccc(F)c(F)c3[nH]1)C(=O)OC2 586914737 ANEWDDJVILGTRR-WCIBSUBMSA-N 428.435 4.656 0 1 IJAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2ccc(O)cc2[nH]1 586998222 ZRHKFBZDUGHAAU-OAHLLOKOSA-N 446.345 4.710 0 1 IJAF Oc1nc(O)c2nc(Cc3sc(-c4ccc(Cl)cc4)nc3-c3ccccc3)[nH]c2n1 587013479 PADIHRLRHDULLG-UHFFFAOYSA-N 435.896 4.799 0 1 IJAF COC(=O)c1ccnc2[nH]c(-c3cc(-c4ccccc4O)nc4c(Cl)cccc34)nc12 587081984 BICDJPONKQNCLQ-UHFFFAOYSA-N 430.851 4.986 0 1 IJAF COc1ccc2c(c1)CC[C@](N)(c1nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]1)C2 587245901 ATRAYBIJRCVRHB-GOSISDBHSA-N 429.364 4.952 0 1 IJAF CCn1ncc(Br)c1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587323307 QPTVKOCVZKUTMO-GHTZIAJQSA-N 445.288 4.785 0 1 IJAF COc1ccc([C@@]2(C(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1Cl 587327327 PFOKYODNKOLJDT-NZQKXSOJSA-N 442.826 4.532 0 1 IJAF CC(C)(C)OC(=O)NC[C@]1(C2CC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587331105 AJMBVZIRJXSNPV-GBXCKJPGSA-N 427.472 4.564 0 1 IJAF C[C@@]1(CC(=O)Nc2ccc(F)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335250 QJUUHIOPUACNCX-UPVQGACJSA-N 441.405 4.956 0 1 IJAF COc1ccc([C@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587352588 PDCJEQIHVCGUHS-NOZRDPDXSA-N 436.435 4.659 0 1 IJAF O=C1C[C@H](COC2CCN(C(=O)OCc3ccccc3)CC2)Oc2c1ccc1c2CCCC1 587511991 BFTPEHMYNXVWAU-JOCHJYFZSA-N 449.547 4.717 0 1 IJAF CCOC(=O)C[C@]1(c2ccc(F)c(C)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587556813 KISVTOPGFANYBN-WIOPSUGQSA-N 436.435 4.650 0 1 IJAF COc1ccc2[nH]c3c(c2c1)C[C@]1(CC3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587588139 JQMQMWCXUVFVMC-BVAGGSTKSA-N 427.456 4.771 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccn3c(Br)cnc23)N1 587686479 WGEQREGWLPYEPV-XXFAHNHDSA-N 439.126 4.622 0 1 IJAF COC(=O)c1ccc([C@@]2(C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587709373 LNOZFGJLILIGGD-MLCYQJTMSA-N 446.238 4.715 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)N1 587759848 HQPQFGWQHBXCHB-RVZJWNSFSA-N 427.358 4.811 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(C(=O)OC(C)(C)C)[C@H](C)C2)N1 587773280 YBHCFFICIVZUHS-MRRFBWAASA-N 427.358 4.737 0 1 IJAF COc1ccccc1[C@]1(c2ccccn2)N[C@H](C)Cc2ccc(F)c(Br)c21 587775086 YVMMQBLFGHRLNW-JLCFBVMHSA-N 427.317 4.818 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1nn(-c2ccccc2)cc1O 587859265 DLWZCIWWLFXDON-UHFFFAOYSA-N 443.290 4.835 0 1 IJAF Clc1ncc(I)c2nc(COC34CC5CC(CC(C5)C3)C4)[nH]c12 587950023 ITZPOAXHWNIUMN-UHFFFAOYSA-N 443.716 4.701 0 1 IJAF CCOC(=O)c1ccccc1-c1c2ccoc2c(OCCN2CCCC2)c2oc(=O)ccc12 653769939 HWEHNHCVSKVXIM-UHFFFAOYSA-N 447.487 4.858 0 1 IJAF COc1ccc2c(c1OC)[C@@](CC(=O)c1cc(C)ccc1O)(c1ccco1)N(C)[C@H](C)C2 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438.549 4.531 0 1 IJAF COc1cc(F)ccc1-c1cccc(Cn2ccc3ccc(NC(=O)CC(C)(C)O)cc32)n1 58590651 KJVMIKLNUFIUIG-UHFFFAOYSA-N 447.510 4.999 0 1 IJAF Nc1nn(-c2ccccc2)c(Nc2ccccc2)c1-c1nnc(NC(=O)c2ccccc2)o1 82158249 URKIKBJFBXZPPP-UHFFFAOYSA-N 437.463 4.500 0 1 IJAF C[C@]1(C(F)F)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)CC3)c2ccc(Cl)cc2O1 143479791 QQZDIHDOETVORL-IIBYNOLFSA-N 435.858 4.894 0 1 IJAF O=C(Nc1ccc(CCN2CCOCC2)cc1C1=CCCCC1)c1nc(Cl)c(Cl)[nH]1 146924785 LFOFDNWDPXJYQF-UHFFFAOYSA-N 449.382 4.801 0 1 IJAF O=C(NCCO)c1cccc(-c2cccc3c2C[C@@H](Cc2cccc(C(F)(F)F)c2)O3)c1 167977864 OZCXTSPTSICYCK-HXUWFJFHSA-N 441.449 4.641 0 1 IJAF COc1cccc(CN2CCN([C@H](c3ccccc3Cl)[C@H](O)c3ccccc3)CC2)c1 169330607 POOSPTYPYGSBON-CLJLJLNGSA-N 436.983 4.941 0 1 IJAF COc1ccccc1[C@@H]1[C@H](C(=O)C2CC2)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695425 FZKBOBXQDJXVGR-FGZHOGPDSA-N 431.513 4.676 0 1 IJAF Cc1nc(Nc2ccc(C(F)(F)F)cn2)cc([C@@H]2CCCN(C(=O)c3ccccc3)C2)n1 221708019 KGRURMDYTQNQMW-QGZVFWFLSA-N 441.457 4.962 0 1 IJAF O=[S@](Cc1nc2cc(Br)ncc2[nH]1)C(c1ccccc1)c1ccccc1 586957698 AQWLLDIDONARQQ-AREMUKBSSA-N 426.339 4.759 0 1 IJAF CC(C)COc1cc2nc(CSc3ncccc3C(=O)O)[nH]c2cc1Br 586967019 OYEFZZNSOONVIM-UHFFFAOYSA-N 436.331 4.746 0 1 IJAF CCOc1cc2oc(=O)c(-c3nc4cc(C(C)=O)ccc4[nH]3)cc2cc1Br 586997433 CMWGNJCSVCVNJS-UHFFFAOYSA-N 427.254 4.700 0 1 IJAF O=C1Nc2cc(Cl)ccc2S[C@@H]1Cc1nc2ccc(F)c(Br)c2[nH]1 587042847 NIHUJYPLAQVCET-GFCCVEGCSA-N 426.698 4.773 0 1 IJAF O=c1c(Cl)c(Cl)cnn1C12C[C@H]3C[C@@H](CC(Cc4nc5ccccc5[nH]4)(C3)C1)C2 587088615 QFAIOXPWZROJOT-KAJWEHKCSA-N 429.351 4.965 0 1 IJAF C[C@]1(c2cccc(N3CCOC3=O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587344312 NELZGFZEORSKNG-WIOPSUGQSA-N 433.435 4.762 0 1 IJAF COc1cc2c3c(c1)O[C@@]1(c4ccccc4Oc4ccc([C@H](C)C(=O)O)cc41)[C@@H](C2)C3=O 587454635 VDHVEKNBPWUDPL-YYFJZNMOSA-N 428.440 4.680 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(OC)c(OC(C)=O)cc1Br)CC2=O 587455359 BAPVLVSKMFVYTG-GOSISDBHSA-N 449.297 4.748 0 1 IJAF CCOC(=O)[C@@]1(c2c(C)[nH]c3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587587827 IEWMPHRPVZMWFA-GJZUVCINSA-N 443.455 4.602 0 1 IJAF CCCCOC(=O)C1=C[C@@]2(CC(C)(C)O1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587605765 ARZLZFBVNPEZQH-CPJSRVTESA-N 438.476 4.519 0 1 IJAF COC(OC)c1oc2ccc(O)cc2c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587615679 GXURGSUYNZBIHP-NFBKMPQASA-N 448.427 4.838 0 1 IJAF Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1C(=O)Nc1cc(C(F)(F)F)ccc1Cl 587650025 OQNREGSQGZKSJO-UHFFFAOYSA-N 430.835 4.804 0 1 IJAF CCOc1ccc(-c2nn(C(=O)COc3ccccc3)c(=O)c3ccccc23)cc1OCC 587671265 MRDLDHFAFMMSML-UHFFFAOYSA-N 444.487 4.580 0 1 IJAF CCOc1ccc(-c2nn(C(=S)NC3CCCC3)c(=O)c3ccccc23)cc1OCC 587671862 VHHJXAWQZMUILV-UHFFFAOYSA-N 437.565 4.526 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1cccc(N)c12 587748141 UYTRFWLIMWZDKR-SPSFWMDKSA-N 437.312 4.541 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(C(=O)OC(C)(C)C)[C@H](C)C2)N1 587762625 UIBHBBVQQDKYAT-VFGMZZLHSA-N 427.358 4.737 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(-c3ccccc3)nc3ncccn23)N1 587776342 WRWOQJPTKHEOEX-XCLFUZPHSA-N 437.316 4.922 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/C(=O)O)(c2ccc3c(c2)CCCC3)N1 587829583 RFPJESZWFLFJGI-NCSQYBGASA-N 444.344 4.886 0 1 IJAF COC(=O)c1sccc1O[C@H](C)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587845014 QEGOIFUZMLSEHU-XCJKDKRRSA-N 442.350 4.653 0 1 IJAF CCCCS(=O)(=O)c1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587852299 ZRGQCGOSCIWYGP-RNODOKPDSA-N 440.378 4.786 0 1 IJAF COc1cccc(OC)c1[C@@]1(c2cnc3ccccc3c2)NCCc2c1c(C(C)C)nn2C 962919555 PTLJIGLIWOKLJM-MHZLTWQESA-N 442.563 4.547 0 1 IJAF COc1ccccc1CC[C@@]1(c2ccc(F)cc2)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963039711 ZSXOQGZEADFMII-PPHZAIPVSA-N 430.523 4.764 0 1 IJAF COc1cccc(CC[C@@]2(c3cccc(C)c3C)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1 963466717 DUUCLUMNGTXLPM-CUBQBAPOSA-N 445.559 4.801 0 1 IJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(c1cccc(F)c1)c1cccc(OC(C)=O)c1 963612545 SCUCBAJUQYZKDJ-AKJBCIBTSA-N 435.495 4.594 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(c1ccc(OC(C)=O)cc1)c1ccccc1F 963643197 ZMDKLWOHTKALTF-YHAMSUFESA-N 435.495 4.594 0 1 IJAF Cc1cc(-c2nc(-c3ccc(OC4COC4)c(Cl)c3)n3c2CCO[C@H](C)C3)cc(C)n1 1772636873 HCEUPSKBUQVWQV-MRXNPFEDSA-N 439.943 4.621 0 1 IJAF COc1cc(OC)c(OC)cc1/C=C/COC(=O)/C=C/c1ccccc1Br 1857546044 SGQQIAZKQZGPNJ-UMYLGFLZSA-N 433.298 4.745 0 1 IJAF CC(C)(C)C(=O)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1 1857551415 JHWPXUGXFPIWDE-NRFANRHFSA-N 446.513 4.924 0 1 IJAF CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CC[C@H](NC1CCOCC1)C2 1857579643 DAAAZWQCPZTJAV-HNNXBMFYSA-N 427.595 4.609 0 1 IJAF CCn1c2ccccc2c2cc(Nc3ncccc3C(=O)NCCCn3ccnc3)ccc21 1857761964 HNNKVKFMDOTTDY-UHFFFAOYSA-N 438.535 4.970 0 1 IJAF CO[C@@H]1O[C@H]2C[C@@](C)(O)[C@H](CC/C(C)=C/C[C@@H]3OC(=O)C=C3C)[C@@]3(C)CCC[C@]1(C)[C@H]23 1911584163 XNOBXSXWLXEXMA-GVDWZDDDSA-N 432.601 4.930 0 1 IJAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]1[C@H]2C 2356398045 UVLDESQWQRMYKD-SZULFXMVSA-N 428.613 4.893 0 1 IJAF O=C(CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)c1cc2ccccc2o1 4165973 OOOJHZFXPHJLDO-HNNXBMFYSA-N 425.535 4.907 0 3 IJAF aggregator CCCCC(=O)N1CC=C[C@H](c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)[C@@H]1C 18129077 GAORUOWJQKTBFH-YADARESESA-N 438.543 4.881 0 3 IJAF CCCCC(=O)c1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)OC)c(CCC)c1O2 13407098 SOEFSTZBAXIYMW-UHFFFAOYSA-N 428.437 4.535 0 1 IJAF biogenic COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)C(=O)N23)c1 26772204 JAGMHCWWFUEGMY-NOZRDPDXSA-N 437.499 4.655 0 1 IJAF biogenic O=C(O)CCOc1ccc([C@@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1 49037380 RWWFDZJGSZMIEY-SANMLTNESA-N 446.455 4.778 0 1 IJAF Cc1ccc(CNCC2(F)CCN(C(=O)C34CC5C[C@](C)(C3)C[C@@](C)(C5)C4)CC2)nc1 64548640 PCIHQJPKRHDBHB-CDRNTZKQSA-N 427.608 4.807 0 1 IJAF O=C(Oc1ccccc1)N1CCN([C@@H](c2cccnc2)c2ccc(Cl)cc2F)CC1 72186279 DLRBXZGGFGMISO-QFIPXVFZSA-N 425.891 4.780 0 1 IJAF COc1ccc(Oc2nc(NCc3ccc(F)cc3)nc(N3C[C@@H](C)C[C@H](C)C3)n2)cc1 82066014 JUIOPOXVOLBAKE-IRXDYDNUSA-N 437.519 4.906 0 1 IJAF CC(C)[C@H](CN1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)NC(=O)c1ccccc1 96272218 WQSNCGDBFJDDDI-DHLKQENFSA-N 429.004 4.714 0 1 IJAF Cc1ccccc1CSc1nc2nncc-2c(N)n1-c1ccc(Br)cc1 103934125 WDMSTBGQHLLJDN-UHFFFAOYSA-N 426.343 4.713 0 1 IJAF C[C@@H]1CC(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)=C[C@@H](O)C1 140190871 MFQHDSGLLLJSPV-HIFRSBDPSA-N 439.437 4.987 0 1 IJAF O=C(Nc1cc[nH]c(=O)c1)c1cc(OC(F)(F)F)ccc1Oc1ccc(F)cc1F 143164491 UMDJUPAXVBHNKS-UHFFFAOYSA-N 426.297 4.596 0 1 IJAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(C(F)(F)F)c(-c2cncnc2)c1 205961680 PLNFXQBYLLESKC-UHFFFAOYSA-N 428.292 4.708 0 1 IJAF Cn1cc(-c2ccc3nc(NC(=O)Nc4ccccc4)cn3n2)c(-c2ccc(F)cc2)n1 220903246 ZRLLBGAGPVNRQZ-UHFFFAOYSA-N 427.443 4.580 0 1 IJAF COC(=O)C[C@H](C)CC[C@@]1(C)[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)C(C)=CCC[C@H]12 238739552 UONHTCLFKUIIEE-IWWCZFPKSA-N 436.589 4.848 0 1 IJAF CC(=O)OCC1=C[C@H]2CC[C@@H]3[C@](C)(COC(=O)CC(=O)O)CCC[C@@]3(C)[C@]23CC[C@H]1C3 238743530 VASDZRJLMQGQLQ-MMMLBSLCSA-N 432.557 4.517 0 1 IJAF COc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2Cl)cc(OC)c1OC 299839048 XCPHVIHDGLUGTG-UHFFFAOYSA-N 439.943 4.504 0 1 IJAF O=C(CSCc1nc2cc(C(F)(F)F)cnc2[nH]1)Nc1ccc(C(F)(F)F)cc1 587114642 VVSLEMQHAUTSSY-UHFFFAOYSA-N 434.365 4.867 0 1 IJAF CCCCOc1cc2nc(CCn3ccc(C(F)(F)F)n3)[nH]c2cc1Br 587118783 QBYIEXCQSCGVKK-UHFFFAOYSA-N 431.256 4.962 0 1 IJAF O=C1C[C@@H](c2nc3cc(Br)cc(Cl)c3[nH]2)CN1Cc1ccc(F)cc1F 587149701 QFSYJIQFIBALRK-SNVBAGLBSA-N 440.675 4.773 0 1 IJAF Clc1ccc(I)cc1-c1nc2cc3c(cc2[nH]1)OCCCO3 587183519 XDVTYZLSFUHCPV-UHFFFAOYSA-N 426.641 4.649 0 1 IJAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@]4(C)[C@@H]3CC[C@]12C 587561831 MINCENHFSPKZAN-HRWSBCBGSA-N 433.552 4.823 0 1 IJAF O=C(O)c1cccc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587606368 DVWMSOZGPJFHDD-YIXXDRMTSA-N 438.435 4.996 0 1 IJAF CCOc1ccc(-c2nn(-c3nccnc3C(C)C)c(=O)c3ccccc23)cc1OCC 587668859 HAGJVYFGBMDJLT-UHFFFAOYSA-N 430.508 4.764 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](C(=O)Cc2cccc(Br)c2)N1 587683346 WRHMCGXSPHPUOY-YPMLDQLKSA-N 441.138 4.738 0 1 IJAF COC(=O)c1cc(Cl)ccc1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587693141 DDQKABHZYYUJTO-GIGQVBGESA-N 426.713 4.826 0 1 IJAF CC(=O)Nc1ccc2nc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)ccc2c1 587745970 XZWGBMOOTQRTCC-FIKIJFGZSA-N 428.305 4.718 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@H]2CCCN(C(=O)OC(C)(C)C)C2)N1 587763528 ZTZLYWNHUUNATP-CGSMKXTHSA-N 441.385 4.985 0 1 IJAF COc1cccc(OCc2ccc(-c3nc4cc(C5=C(C)CC(=O)NN5)ccc4[nH]3)cc2)c1 587782602 VIXUXZNDFXNAJW-UHFFFAOYSA-N 440.503 4.573 0 1 IJAF Cc1c(C(=O)O)[nH]c2c1[C@]1(CC(C)(C)C2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587789862 GDMPHWCMKZVHTC-CWKPULSASA-N 435.337 4.673 0 1 IJAF Cc1sc([C@@]2(CN)N[C@H](C)Cc3ccc(F)c(Br)c32)nc1-c1ccccc1 587850744 FIENRDVGPCSMSH-GTJPDFRWSA-N 446.389 4.757 0 1 IJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@](C)(CC1(OC)CCC1)N2C(=O)OC(C)(C)C 962706740 HLLDWXVPNVRTNC-ILBGXUMGSA-N 447.547 4.651 0 1 IJAF Fc1cccc2c1CCN([C@H]1CCSC1)[C@@H]2c1n[nH]c2cc(Br)ccc12 962714519 PCACIQHKPQDZMF-RBZFPXEDSA-N 432.362 4.918 0 1 IJAF COc1ccc(Cl)c2c1CCN[C@]2(c1cccc(CN2CCOCC2)c1)C1CCCC1 963271041 SBTQBHMSYDFMLY-SANMLTNESA-N 441.015 4.760 0 1 IJAF Cc1c(O)ccc2c1[C@]1(C=C3CC[C@@H]4[C@H](CC[C@]5(C)C(=O)CC[C@H]45)[C@H]3CC1)N[C@H](C(=O)O)C2 963474641 XELHSOAJABLMRV-AWDQQIRSSA-N 449.591 4.637 0 1 IJAF Cc1cccc(-c2ocnc2C(=O)Nc2c(C)nn(CCn3cnc4ccccc43)c2C)c1 1772611130 FRRLITKJFKQTQJ-UHFFFAOYSA-N 440.507 4.766 0 1 IJAF CC(=O)Nc1ccc(-c2c(C)[nH]c3c(N4CCCCC4)c(-c4ccccc4)nn3c2=O)cc1 1857586283 IZGQUGOIDLRIER-UHFFFAOYSA-N 441.535 4.614 0 1 IJAF Cc1cc(C(=O)Nc2ccc(-c3cn[nH]c3)cc2)n(Cc2csc(N3CCCCC3)n2)c1 1857601053 HBYKJNMFIPWPHO-UHFFFAOYSA-N 446.580 4.934 0 1 IJAF CC[C@@]1(C)C(C)=Nc2ccc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc21 1857656159 CATPVVCQUODOLN-VWLOTQADSA-N 445.546 4.605 0 1 IJAF CCCCN(CCCC)CCCNC(=O)[C@H]1CC(c2ccc(C(F)(F)F)cc2)=NO1 13478324 WXWACORYPSAGKX-HXUWFJFHSA-N 427.511 4.607 0 3 IJAF CCOc1cccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCc2ccccc2OC)c1 4053971 SCMVIFGOZOCRIG-ILBGXUMGSA-N 430.504 4.502 0 1 IJAF O=C(O)Cc1ccccc1OCC[C@@H]1Oc2ccccc2N(CCC2CCCCC2)C1=O 12358378 NMPMERXETFOOET-DEOSSOPVSA-N 437.536 4.847 0 1 IJAF C[C@@H]1[C@@H]2Cc3cc(I)c(O)cc3[C@@]1(C)CCN2Cc1ccccc1 13742456 QNODZGKKBDKGDM-RFVSGWPVSA-N 433.333 4.721 0 1 IJAF COc1ccc(COC(=O)[C@H](CSCC2CCCCC2)NC(=O)OCC(C)C)cc1 28004692 SZYXJWQUKNFHBF-NRFANRHFSA-N 437.602 4.803 0 1 IJAF CCC(=O)N(CCCF)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1 29124061 JTNKIYJIYABNJO-UHFFFAOYSA-N 436.512 4.791 0 1 IJAF CN(C)C(=O)c1ccc(O)c(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1 35323277 SHWUNTUXBKQEQO-UHFFFAOYSA-N 448.563 4.579 0 1 IJAF COc1ccc(N2CC=C(c3cccc(Cl)c3)C2=O)cc1OCCN1CCC(C)CC1 40567061 RODPJHJYOSGHIQ-UHFFFAOYSA-N 440.971 4.890 0 1 IJAF C/C=C/C(=O)N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2[C@H](C)[C@@H]3[C@H]1C5 58533592 KJMQEBCKECVPBU-HGNVYYQASA-N 426.516 4.711 0 1 IJAF COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1 68205922 IQTCDSQBHHTVBN-GAISBVLPSA-N 432.499 4.893 0 1 IJAF Cc1cccc(-c2nn(C(=S)Nc3ccccc3C)cc2-c2ccc3ncnn3c2)n1 72127975 UEVUIWJRJMRVRI-UHFFFAOYSA-N 425.521 4.517 0 1 IJAF COc1cc(C2CCNCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1 72177099 GOPIWDNWGISYQK-UHFFFAOYSA-N 434.931 4.664 0 1 IJAF CCCCN(CCCC)Cc1cn([C@@H]2CCCC[C@H]2OC(=O)COc2ccccc2)nn1 82159845 IVMGEQGVQJWUQJ-DNQXCXABSA-N 442.604 4.786 0 1 IJAF CCCCNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccc(C(C)C)cc1 82192302 RZJVJZYMGAQPRY-WDXRYWIVSA-N 448.607 4.926 0 1 IJAF COc1ccc(C2=NN(C(=O)c3ccc4c(c3)OCCO4)[C@@H](c3ccccc3F)C2)cc1 95558739 AVIHQYAKLQHOJJ-JOCHJYFZSA-N 432.451 4.597 0 1 IJAF CCCOc1ccc(O)c([C@H](CC(=O)N2C[C@@H](C)C[C@H](C)C2)c2ccc3c(c2)OCO3)c1 95597274 PUQIPYMVFFGWDP-BBTUJRGHSA-N 439.552 4.936 0 1 IJAF OC[C@H]1[C@@H](c2ccc(/C=C/c3ccccc3)cc2)[C@@H]2CN(Cc3cccnc3)CCCCN12 95877024 ORVIWTYNJHNTDZ-SEVQKEMPSA-N 439.603 4.677 0 1 IJAF COc1ccc([C@@H]2c3c(nc4c(c3N)CCCC4)Oc3c2c(=O)oc2ccccc32)cc1 96284162 RTUITKWAKPZDLQ-HXUWFJFHSA-N 426.472 4.944 0 1 IJAF O=C(Nc1cccc(Cl)c1)[C@H]1CCc2ccccc2N1S(=O)(=O)c1cccs1 169303943 PZIROBDOXXNIAX-GOSISDBHSA-N 432.954 4.550 0 1 IJAF COc1ccc(/C=C/C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1OCc1ccccc1 169310434 STZDRZCGQOAVHW-ACCUITESSA-N 449.503 4.952 0 1 IJAF COc1ccc(N2C(=O)[C@H]3c4[nH]c5ccccc5c4[C@H]4c5ccccc5C[C@@H]4[C@H]3C2=O)cc1 195517951 NOUHXKFGLHBKDC-MMTHZHQFSA-N 434.495 4.768 0 1 IJAF CC1(C)[C@H]2Cc3ccccc3[C@]1(C)CCN2C(=O)[C@@H]1CCCCN1C(=O)c1ccccc1 201106107 ACYVWTGOBWQLAK-JPYHZWLXSA-N 430.592 4.822 0 1 IJAF CC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)Cc3ccc(Cl)cc3)c2)cc1 220123263 DPBAKUJMGJIZEJ-UHFFFAOYSA-N 427.909 4.769 0 1 IJAF CCOC(=O)Cc1ccc2nc([C@@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2c1 586985900 TXBPLKBVMBRLEC-OAQYLSRUSA-N 442.357 4.616 0 1 IJAF Cc1csc([C@](O)(Cc2nc3cccc(OCc4ccccc4)c3[nH]2)C(F)(F)F)n1 587095148 YKWMMOAZCUYSMR-HXUWFJFHSA-N 433.455 4.899 0 1 IJAF COc1cc(-c2nc3c(Br)ccnc3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1 587143402 QSHFOUWYOGCYLM-UHFFFAOYSA-N 442.244 4.900 0 1 IJAF CC(C)(C)OC(=O)N[C@H](Cc1nc2c(Cl)c(Br)cnc2[nH]1)C(C)(C)C 587202930 CGRVQWVPWCYFQU-SNVBAGLBSA-N 431.762 4.856 0 1 IJAF CC(C)CN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21 587337706 MLXAOCMVJVLOGI-ZEQKJWHPSA-N 431.463 4.788 0 1 IJAF C[C@]1([C@@H]2CN(Cc3ccccc3)CCO2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342494 FBAWKKKLNMRPOE-OHSXHVKISA-N 447.506 4.550 0 1 IJAF CC(C)(C)OC(=O)N1CCC[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587346698 SMPRHYOTNNJCQO-GBXCKJPGSA-N 427.472 4.660 0 1 IJAF COc1ccc(COc2ccc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2OC)cc1 587445489 ZLZXYLSYNOYGSZ-IBVKSMDESA-N 432.472 4.780 0 1 IJAF O=C1C[C@@]2(CCc3cc(I)ccc32)Oc2c1ccc1c2CCCC1 587507069 RFTXDGMHATVOCS-OAQYLSRUSA-N 430.285 4.977 0 1 IJAF COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OC(=O)c1cccnc1 587513099 ASFZUZDXQPIQRO-QHCPKHFHSA-N 429.472 4.895 0 1 IJAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)[C@H](c1ccc(O)cc1)Oc1ccccc12 587535012 HUYMYOCILUYHKI-IGKIAQTJSA-N 426.468 4.835 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(N2CCOCC2)c(Cl)c1 587544213 MMZPCDVTFQLOGE-URXFXBBRSA-N 437.879 4.585 0 1 IJAF 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UKTNBEUYUOOQGK-CLJLJLNGSA-N 435.479 4.897 0 1 IJAF C[C@H](Oc1ccc(F)cc1Cl)C(=O)c1c(CO)oc2cc(Br)cnc12 587275955 IKSUHFCCHBWQOU-QMMMGPOBSA-N 428.641 4.525 0 1 IJAF Nc1ccc([C@@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1N 587341406 YPSLMCKINNAMBE-AHKZPQOWSA-N 440.474 4.998 0 1 IJAF COc1cc(OC)c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1OC 587351078 MEXBEDBSUQUBGX-UKILVPOCSA-N 438.451 4.831 0 1 IJAF COCc1cc(C)nc2oc([C@@]3(c4ccccc4)CC(=O)c4cc(C)cc(N)c4O3)c(N)c12 587392440 ZOCRYMGSZXAFKO-SANMLTNESA-N 443.503 4.664 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1ccc(OCc4cnc(Cl)s4)c(OC)c1)[C@@H](C2)C3=O 587449196 FSJAYNXJSDDHTE-YCRPNKLZSA-N 443.908 4.881 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2COc2ccc(CC(=O)O)cc21 587493664 UWCZPGDHPFDLBW-MHZLTWQESA-N 444.483 4.773 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C=COc1ccc(Br)cc12 587548110 SAPVXUBSBBIAIA-SIKLNZKXSA-N 437.245 4.918 0 1 IJAF C[C@]1(CCc2ccc(OCCC(=O)O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587597515 QSDGPVOUGHXWGO-ZEQKJWHPSA-N 448.471 4.599 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C2(CC2)C1 587598173 WTRSEPOUFYLXOT-KBMIEXCESA-N 437.492 4.514 0 1 IJAF COC(=O)c1ccnc([C@@H]2CCCC[C@@]23N[C@@H](C)Cc2cc(Br)c(F)cc23)c1 587769949 HCVYKLAFJVUSCH-UMLSUDCWSA-N 447.348 4.857 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3CC[C@H]2N(C(=O)OC(C)(C)C)C3)N1 587773217 XSLLKCRZQRVANX-ZTNHSDLUSA-N 439.369 4.737 0 1 IJAF CCOC(=O)CC[C@]1(c2cccc(C=O)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587795992 JVVPQEUQNIKMDT-JLCFBVMHSA-N 448.332 4.522 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(=O)c(OCc3ccccc3)co2)N1 587836263 ZFNUHPDCGPEQED-WHEQGISXSA-N 444.300 4.744 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cc(C)nc2onc(C)c12 587864454 KAFJMTBRBXCUCB-UHFFFAOYSA-N 430.386 4.809 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=S)Nc1ccc2c(c1)OCO2 587867325 WYVPHBPVOCSGOV-UHFFFAOYSA-N 435.427 4.941 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H]1Cc2c(ccc3ccccc23)O1 587868488 MPJFDCFYUIDHGW-LJQANCHMSA-N 439.393 4.770 0 1 IJAF Cc1cc(NCCCNc2ccnc3cc(Cl)ccc23)nc(NCCCCCCO)n1 653905208 PWRLUZHRDOUSEE-UHFFFAOYSA-N 442.995 4.865 0 1 IJAF COc1ccc2c(c1)[C@](c1ccc(N)cc1)(c1ccc3c(c1)OCCO3)N(C(C)C)CC2 962094099 VXURAYAMBYJGRL-MHZLTWQESA-N 430.548 4.607 0 1 IJAF COc1cccc(Cn2nc(C)c([C@@H]3NCCc4c(OC)ccc(Cl)c43)c2Cl)c1 963260188 WORVQCODOXMUHS-NRFANRHFSA-N 432.351 4.799 0 1 IJAF Cc1c(O)ccc2c1[C@@H](c1sc(Sc3ccccc3)nc1Cl)N[C@H](C(=O)O)C2 963467920 HSQVHHIXISWGSF-BBRMVZONSA-N 432.954 4.650 0 1 IJAF C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)ncc2Cl)c1 1772580142 GHZTXIGBGBRSAD-UHFFFAOYSA-N 445.914 4.987 0 1 IJAF O=C(Nc1ccc(F)c(-c2nc3cc(-c4cccnc4F)cnc3[nH]2)c1)N1CC[C@@H](F)C1 1857541616 WOAKUXZDTFPGFS-CYBMUJFWSA-N 438.413 4.541 0 1 IJAF Cc1cc(OC(=O)CCC(=O)Nc2ccccc2F)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21 1857629256 KKIRPMIVNIAJOH-ZSCHSRKISA-N 439.483 4.563 0 1 IJAF CC(=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O)CCCC(C)(C)O 2356456476 GBOIRLFKONLRRP-QFIPXVFZSA-N 426.509 4.940 0 1 IJAF CC[C@H](C)C(=O)O[C@@H]1[C@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C 2356483301 IOXHALXVPJBYBH-GAQQMNMRSA-N 430.497 4.552 0 1 IJAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)CC[C@@H]3C(C)(C)OC(=O)CC[C@@]3(C)[C@H]1C2 2356755408 IPIYDMBLPWQZGB-PXHMUHRZSA-N 428.525 4.516 0 1 IJAF O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1)c1ccccc1Cl 838557 LSFMDGXVQLKPEY-UHFFFAOYSA-N 442.906 4.998 0 1 IJAF CCCCCCC1=NO[C@@H](c2ccoc2)[C@@H]1C(=O)NCCc1cccc(OC)c1OC 4274364 KDAVAQQNWKBRJQ-GGAORHGYSA-N 428.529 4.670 0 1 IJAF CCN(Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)[C@H]1CCc2ccccc21 6013333 LALPTZBNNOBOPF-DEOSSOPVSA-N 438.593 4.993 0 1 IJAF CCOc1cccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1 13610263 LSVOXYMZIGSSNB-UHFFFAOYSA-N 427.508 4.919 0 1 IJAF COc1ccc(CN2CCN([C@H](c3ccccc3Cl)[C@H](O)c3ccccc3)CC2)cc1 33868104 IGFBDYAADYLYDQ-CLJLJLNGSA-N 436.983 4.941 0 1 IJAF CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)[C@H](C(=O)OC)c1ccccc1 38149633 KNYJKOYEMDLHCB-INIZCTEOSA-N 435.364 4.739 0 1 IJAF COc1ccc([C@@H]2[C@@H](c3cccc(OC)c3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 66259796 NCPMHDFCPOEDBI-DNQXCXABSA-N 449.503 4.601 0 1 IJAF O=C(Nc1ccccc1Cl)N1CCC(c2nc(-c3ccc4cnccc4n3)no2)CC1 72179373 OJFVGGUAPWVWPJ-UHFFFAOYSA-N 434.887 4.745 0 1 IJAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](C)CCc1ccccc1 82209290 FGNMGGHPOFERKB-XIEYLWGQSA-N 440.628 4.657 0 1 IJAF O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@@H](O4)[C@H]3c3nc4cc(F)c(F)cc4[nH]3)ccnc2N1 150324937 WOTKHIKKUSBOHB-FDFHNCONSA-N 446.413 4.555 0 1 IJAF CC(C)n1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2Cc2ccccc2Cl)CC3)n1 169702303 KVKAHMTVUCUJHR-UHFFFAOYSA-N 433.947 4.741 0 1 IJAF O[C@@H](CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(Br)cc1 209582136 NTEMERIBGGTOSP-KRWDZBQOSA-N 430.173 4.612 0 1 IJAF CCS[C@H](CNC(=O)C[C@@H](SCC)c1ccc(O)c(OC)c1)c1ccc(O)cc1 238738896 MKPCWCQLVHRIQF-NHCUHLMSSA-N 435.611 4.901 0 1 IJAF O=C1Nc2cc(Cl)ccc2S[C@H]1Cc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587042016 GSBSSZJBTYWULE-LBPRGKRZSA-N 448.804 4.921 0 1 IJAF N[C@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2c(Br)cnc(Cl)c2[nH]1 587079837 LAUCFDPARYGOLU-LLVKDONJSA-N 425.117 4.751 0 1 IJAF CCOC(=O)Cc1ccc2nc(-c3ccc(F)c(-c4ccc(C(=O)O)c(F)c4)c3)[nH]c2c1 587138951 XLUHLXXCWNBHCH-UHFFFAOYSA-N 436.414 4.979 0 1 IJAF C[C@@]1(c2ccc(N3CCOC3=O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587349240 YMYMQYPNKJZOMZ-RDGATRHJSA-N 433.435 4.762 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(Cl)ncc1Br 587549739 XUHAIJMWXSWZJV-APWZRJJASA-N 432.657 4.906 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](Cc2nc3ccccc3[nH]2)(C(F)(F)F)N1 587708149 ZMCFWXMHNLRGPT-YPMLDQLKSA-N 442.254 4.999 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(C(F)(F)F)Oc3ccc(N)cc32)N1 587724027 YWOKYLZBFGEABU-YYSFKGJASA-N 443.238 4.787 0 1 IJAF COc1ccc(C=O)c(-c2nc3c(Br)ccc(Br)c3[nH]2)c1OC 587785613 CZNXJGCKXIAQFX-UHFFFAOYSA-N 440.091 4.585 0 1 IJAF COc1ccc([C@]2(C3CCOCC3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587834522 LCPVCRCDBQULOR-JLCFBVMHSA-N 434.349 4.801 0 1 IJAF Cc1cccc([C@@]2(c3ncccc3C)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1 962956144 BMEPKJZYFOORFK-WZONZLPQSA-N 428.866 4.521 0 1 IJAF COc1cc2c(cc1OC)[C@@](c1ccc(Cl)c(F)c1)(C1CC1)NCC21CCOCC1 963192968 QZCYPKYLJGIDKL-DEOSSOPVSA-N 431.935 4.801 0 1 IJAF Cn1c(Cc2ccccc2)ccc1[C@@H]1N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963196286 SLYUVJWZJGTUKH-TZIWHRDSSA-N 448.872 4.976 0 1 IJAF C=CC(=O)Nc1cccc(-c2c[nH]c3nccc(-c4[nH]c(CCCO)nc4C4CC4)c23)c1 1772611955 FLBBDHBRGIBBKG-UHFFFAOYSA-N 427.508 4.547 0 1 IJAF COc1cc2c(cc1O)CCN(C[C@@H]1C(=O)O[C@@H]3C[C@]4(C)CCC[C@H](C)C4=C[C@H]31)[C@@H]2C 2356834240 KMOKUWPUBZQPDW-KZLPKZLDSA-N 425.569 4.634 0 1 IJAF O=C(NCCc1ccccc1F)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccsc1 4211525 OQKDXEOQANANSN-PZJWPPBQSA-N 428.916 4.991 0 1 IJAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](COc3ccc4ccc(=O)oc4c3)[C@](C)(O)CC[C@H]2C1(C)C 13152525 RIPKCRCUFJSKKD-HKXOYCPOSA-N 442.552 4.707 0 1 IJAF CC(=O)c1cccc(N2CCN(CCCCCC(=O)N[C@@H]3CCCc4ccccc43)CC2)c1 13586559 FRXNQPUFVQPPJY-HHHXNRCGSA-N 447.623 4.765 0 1 IJAF COc1cc2c(cc1OC)[C@@](C)(CCCN1CCN(c3cccc(Cl)c3)CC1)OCC2 27881170 OVEHSQDXFAXZRV-RUZDIDTESA-N 445.003 4.748 0 1 IJAF Cc1nc(-c2ccccc2)sc1CCC(=O)c1ccc(C[C@H]2SC(=O)NC2=O)cc1 29551597 UUQLCIIIQFYTTB-HXUWFJFHSA-N 436.558 4.828 0 1 IJAF CCCN(CCCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2c(F)ccc(C(N)=O)c2C1 34801043 AWTICCZHEMZKBF-GOSISDBHSA-N 441.522 4.583 0 1 IJAF Nc1scc(CN2CCN(c3ccc(F)cc3)CC2)c1C(=O)c1ccc(Cl)cc1 40394123 KYYXRPCNRQBMKL-UHFFFAOYSA-N 429.948 4.676 0 1 IJAF C/C=C/CC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](Cc1ccccc1)NC=O 40429722 LIWIWSHTANOZLM-BRECWNGJSA-N 443.584 4.514 0 1 IJAF Cc1cc(OCCCN2C[C@@H]3CCCN(C)[C@@H]3C2)ccc1-c1nc2ccc(F)c(C)c2[nH]1 49089413 RCRPDVSTEDUJHC-YADARESESA-N 436.575 4.781 0 1 IJAF CS(=O)(=O)c1ccc(-c2nccc3[nH]nc(-c4cccc(OC(F)(F)F)c4)c23)cc1 82079035 VYAQLSUOIIEWAD-UHFFFAOYSA-N 433.411 4.594 0 1 IJAF COc1c(OC)c(C(C)=O)c2c(c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@H](C)C2 169313210 UQCVVBUUPHBVCY-QWHCGFSZSA-N 442.508 4.690 0 1 IJAF CCC(=O)[C@@H]1[C@@H](c2ccc3cc(I)ccc3c2)C[C@@H]2CC[C@@H]1N2C 169368022 HPOGLTQFYAJYLV-YOUFYPILSA-N 433.333 4.990 0 1 IJAF COCc1ccccc1[C@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1 169695915 CEUQNZWTQYQJKT-RPBOFIJWSA-N 445.515 4.981 0 1 IJAF COc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1S(=O)(=O)C(C)(C)C 205532736 XNUUHYUGXNCBIN-UHFFFAOYSA-N 428.539 4.564 0 1 IJAF Cc1ccc(-c2noc(C3CC(F)(F)C3)n2)cc1NC(=O)c1cnc2cc(F)ccn12 206118472 WZGYVSALYZWXML-UHFFFAOYSA-N 427.386 4.597 0 1 IJAF C[C@H](c1ccc(F)cc1)N(Cc1cccc(C(=O)O)c1)C(=O)c1cc2ccccc2nn1 473113860 HQOVQXMKCPGWGV-MRXNPFEDSA-N 429.451 4.871 0 1 IJAF CCOC(=O)Cc1ccc2[nH]c(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)nc2c1 587080218 BFCPSEAGNRWRCN-UHFFFAOYSA-N 431.883 4.699 0 1 IJAF Cc1ccc2c3c(c4c(nc13)CC[C@H](N1C(=O)c3ccccc3C1=O)C4)-c1ccccc1C2=O 587095966 AMVZXMXIOQPQJZ-INIZCTEOSA-N 444.490 4.908 0 1 IJAF COC(=O)CC[C@]1(c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587330380 DYDHXKRLXXJBEE-UKILVPOCSA-N 438.426 4.878 0 1 IJAF O=C1c2ccc(O)cc2O[C@@](CCN2CCOCC2)(c2ccccc2)[C@@H]1c1ccc(F)cc1 587345550 PSXJGFXHGJUALJ-VPUSJEBWSA-N 447.506 4.508 0 1 IJAF CCN(C(C)=O)c1cccc([C@@]2(/C=C/N(C)C)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587513149 QERFFHPNZZXXQV-QLWPUQSHSA-N 432.564 4.874 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn3cccc(Br)c3n2)N1 587680395 ITCCRAOMMNOMKQ-XXFAHNHDSA-N 439.126 4.622 0 1 IJAF CCOC(=O)C[C@@]1(c2ccc(Cl)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587699379 KJGIKOFWBBSLDG-YUNKPMOVSA-N 440.740 4.973 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCN(C(=O)OC(C)(C)C)CC2)N1 587769829 QWGJZVDZSZSAEN-RNODOKPDSA-N 427.358 4.739 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cccc(CO)n3)cc2)N1 587775339 ZHJIHUUZVXGRNR-WHEQGISXSA-N 427.317 4.766 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccncc2)(c2ccc(C(=O)O)cc2)N1 587776237 CFVDPQIPCFRBGY-WHEQGISXSA-N 441.300 4.508 0 1 IJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(COC/C=C/c3ccccc3)[nH]c2c1 587780870 KRVLQRUDKBRALE-JXMROGBWSA-N 449.532 4.602 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cnc(Nc3cccnc3)s2)N1 587853517 NSOVLMKYTCHHQG-WYRIXSBYSA-N 433.350 4.981 0 1 IJAF O=C(c1ccc(Cn2cc(Br)cn2)cc1)n1nc2cc1Oc1ccc(F)cc1-2 587872975 USVNSVGNIORNPR-UHFFFAOYSA-N 439.244 4.491 0 1 IJAF COc1ccc(-c2cc(O)n(C[C@@H](c3cccc(Br)c3)N(C)C)c2O)cc1 587941317 UFTWXYVFRVIKSO-IBGZPJMESA-N 431.330 4.640 0 1 IJAF COCC(=O)N1CCC(c2cc(C)c3nc(C)[nH]c(=N[C@H](C)c4cccc(C)c4)c3c2)CC1 1857549963 OTTRSTVNYKSQOK-LJQANCHMSA-N 446.595 4.502 0 1 IJAF C[C@@H]1CCC([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC(=O)[C@@]5(O)C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)=NC1 2356677322 OXSDZAAZDQVKSD-RTOZNMDXSA-N 429.645 4.807 0 1 IJAF CC1(C)[C@H]2CC(=O)O[C@]3(C)C4=CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@H]3[C@@]2(C)C=C[C@H]1O 2356702640 NCNXULVCMORARX-BBIYSAKQSA-N 440.536 4.505 0 1 IJAF CC=C(C)C(=O)N[C@H]1C=C[C@@]2(C)C(=CC[C@@]3(C)[C@@H]4CC[C@@H]([C@H](C)NC)[C@@]4(C)CC[C@@H]32)[C@@H]1O 2356722135 YQIJAGQQNZSPLF-VZMAVSAFSA-N 440.672 4.761 0 1 IJAF COCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)c1ccc2[nH]c3c(c2c1)CCCCC3 2356764450 IFKGOYRJJCQSON-LVXARBLLSA-N 437.628 4.790 0 1 IJAF COc1cccc2c1CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]2CN1CCCC1 13887183 OCMDNFHAZVSGIA-OAQYLSRUSA-N 433.379 4.766 0 1 IJAF O=C(c1ccc(OCc2ccccc2)cc1)N(CCc1ccccc1Cl)[C@@H]1CCNC1 28823626 ZBUVTMMPDCTFFM-HSZRJFAPSA-N 434.967 4.966 0 1 IJAF CCn1ccc2ccc(OCCCN3CCN(c4cccc5sccc45)CC3)cc2c1=O 39830079 PDNXHLGRGCXECB-UHFFFAOYSA-N 447.604 4.827 0 1 IJAF CCc1ccc(NC(=O)c2cccc(CN3CCCN(Cc4cccc(O)c4)CC3)c2)cc1 45192871 MDLYHXOKGDMULC-UHFFFAOYSA-N 443.591 4.915 0 1 IJAF CCCC[C@@H](CC)CNC(=O)[C@H](Cc1c[nH]cn1)Nc1nc(-c2ccc(O)cc2)cs1 82193935 VBTMQDMXTNCXKL-UZLBHIALSA-N 441.601 4.595 0 1 IJAF COc1cccc(NC(=O)N2[C@@H]3CNC[C@H]2[C@@H]3c2ccc(/C=C/c3ccccc3)cc2)c1 100093001 BQBVGLZEGFOZCZ-TVKWBRQRSA-N 425.532 4.837 0 1 IJAF CCCCCCn1cc(Cn2nc(N)c3c(C(F)(F)F)cc(-c4ccccc4)nc32)nn1 103261091 UNTCLWWCRPQIOR-UHFFFAOYSA-N 443.477 4.919 0 1 IJAF CC(=O)N1CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1 139450962 AKOCZUMLNYFJPF-UHFFFAOYSA-N 440.503 4.707 0 1 IJAF CCCc1cc(=O)oc2cc(N3CCN(C(=O)[C@H](C)CC)CC3)c3c(c12)OC(C)(C)C=C3 169342948 XFTKKURRGUIVDY-QGZVFWFLSA-N 438.568 4.624 0 1 IJAF O=C(OC/C=C/c1ccccc1)C1=CN=C[C@H](C(=O)O)[C@H]1c1cccc(C(F)(F)F)c1 169727741 FHGMZOZZGGTLBA-WQHZJRCTSA-N 429.394 4.715 0 1 IJAF O=C(NCC1(c2ccc(C(F)(F)F)nc2)CCOCC1)c1cccc(Cl)c1Cl 473183005 HOGCNNVAVKQCFJ-UHFFFAOYSA-N 433.257 4.885 0 1 IJAF Cc1cc(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)ccc1-c1ccc(C(=O)O)cc1 586881564 WGOXLOUAWZUODC-UHFFFAOYSA-N 426.520 4.655 0 1 IJAF Fc1cc2c(c(Cc3nc4cc(OC(F)(F)F)c(Br)cc4[nH]3)c1)OCOC2 587171021 HVEWSWJTEFFLLB-UHFFFAOYSA-N 447.182 4.820 0 1 IJAF O=C1c2ccc(O)cc2OC2(CCN(C(=O)c3ccc(F)cc3)CC2)[C@@H]1c1ccc(F)cc1 587332120 IZEYPQNPFJURSO-HSZRJFAPSA-N 449.453 4.704 0 1 IJAF CCOC(=O)Cc1ccccc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587349361 PQWABISGQCLPRA-AOYPEHQESA-N 434.463 4.911 0 1 IJAF COc1ccccc1Cn1cccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587574560 BQGWWSWJLYQCSM-BVAGGSTKSA-N 427.456 4.954 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn([C@H](C)C(=O)O)c3ccccc23)N1 587760019 WOSBVASBUAILLW-FKANQGBASA-N 431.305 4.812 0 1 IJAF COc1ccccc1-c1nn(C)cc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587766230 UYNVADGNKAOGBY-MPBGBICISA-N 430.321 4.621 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(Oc3ncccn3)c2)N1 587773850 KGACWXPRMDDLLY-YEJXKQKISA-N 428.305 4.968 0 1 IJAF Cc1nn2c3ccccc3n(C)c2c1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587798366 VESALOLTACUJLQ-VERVWZFWSA-N 441.348 4.834 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCC(C(=O)O)(c3ccccc3)CC2)N1 587829873 YOTXBVQMQFLGSZ-XWIYTBAMSA-N 432.333 4.914 0 1 IJAF CCOC(=O)[C@H](C)[C@@]1(c2cccs2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587845404 FANLNESUDAUJSS-SYTFOFBDSA-N 426.351 4.627 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2sc(N3CCCC3)nc2Cl)N1 587852510 LYISCFDSRADMDK-XPTSAGLGSA-N 430.774 4.922 0 1 IJAF COc1nc(N2CCCCC2)sc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587852634 MMWPKBFMZSYYBL-MEDUHNTESA-N 440.382 4.667 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cc(C(F)(F)F)nn1C 587855624 NFZJJEONMPMKQR-UHFFFAOYSA-N 433.217 4.696 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1cc(Cl)ncc1C(=O)OC 587864824 MENCKQAODXSDHX-UHFFFAOYSA-N 425.794 4.792 0 1 IJAF CC(C)(CO)NC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772603198 FUQJPEHKJKLSKD-JLHYYAGUSA-N 444.560 4.780 0 1 IJAF COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C2CC2)cc(OC)c1OC 1911583685 INODBUMZBVKPKI-UHFFFAOYSA-N 445.563 4.728 0 1 IJAF CC(=O)O[C@@H]1CC[C@H](C)[C@@]23C[C@@H](C[C@@H](OC(=O)C=Cc4ccccc4)[C@]12C)C(C)(C)O3 2356603263 DQWLBHRONRCNFM-YPRQYCQGSA-N 426.553 4.937 0 1 IJAF CCCCCCC1=NO[C@H](c2ccc(OCC)cc2)[C@H]1C(=O)NCCCN1CCCC1 4211972 NEALBJXDHCQYPJ-BJKOFHAPSA-N 429.605 4.701 0 1 IJAF CC(=O)Nc1ccc(/C(=C\c2c(C(=O)O)[nH]c3cc(Cl)cc(Cl)c23)C(=O)O)cc1 13609269 WZKGOIGAHCGCNO-MDWZMJQESA-N 433.247 4.757 0 1 IJAF COc1cc2c(cc1OC)C(C)(C)CO[C@H]2CCN1CCN(c2ccc(Cl)cc2)CC1 27882352 BXLZGQFRRWMZQC-QFIPXVFZSA-N 445.003 4.918 0 1 IJAF NC(=O)c1ccc(CNc2nc(-c3ccc4nccnc4c3)c(-c3ccccn3)s2)cc1 29127059 VGSWKILKUBXHOS-UHFFFAOYSA-N 438.516 4.526 0 1 IJAF N[C@@H](NC1C=CC=C1)c1ccc(-c2ccc(-c3ccc([C@H](N)NC4C=CC=C4)cc3)o2)cc1 35264326 IKWANHYVTLMFON-HNRBIFIRSA-N 436.559 4.697 0 1 IJAF in-vitro CCC(=O)[C@@H]1[C@@H](c2ccc3ccc(I)cc3c2)C[C@H]2CC[C@@H]1N2C 36270735 XESVDTJFBSOHPO-WERVVEIQSA-N 433.333 4.990 0 1 IJAF CCCC[C@H](CC)C(=O)OC[C@]1(CO)C/C(=C/c2cccc(C(F)(F)F)c2)C(=O)O1 40874330 KOUAZICDPJKIJJ-JPJXKKEGSA-N 428.447 4.526 0 1 IJAF C=C1NN(c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)C(=O)c2ccccc21 64235740 CYKTYQCRBDDMGH-UHFFFAOYSA-N 437.543 4.917 0 1 IJAF CN(C)C[C@@H]1C[C@@H]1c1cccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)c1 73198930 UHAOCIFGWUPNHK-OXJNMPFZSA-N 433.943 4.700 0 1 IJAF CCCN(CCC)c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12 96172548 KYFCOMIYHKLMQT-UHFFFAOYSA-N 433.574 4.861 0 1 IJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H](C)NCc1ccccc1 114101142 XNYFPBRBUWMOSK-SFHVURJKSA-N 430.976 4.664 0 1 IJAF CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 137564931 GRFJVVZMRWJVBX-YSRAMERJSA-N 446.672 4.755 0 1 IJAF CC1(C)Cc2c(c(C(=O)NCC3CC3)cc3nc(Nc4c(Cl)cncc4Cl)[nH]c23)O1 139684860 UBTGWOVUNVSZFI-UHFFFAOYSA-N 446.338 4.862 0 1 IJAF CN(c1nc2cc(F)ccc2s1)[C@H]1CCc2c(CC(=O)O)c3ccc(F)cc3n2C1 203541121 SPLJYQXMDBHPAE-AWEZNQCLSA-N 427.476 4.608 0 1 IJAF Cc1cccc(Br)c1N1C[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)CC1=O 205767014 LUUQMIIXUVRUQV-GFCCVEGCSA-N 441.247 4.768 0 1 IJAF CC(C)CC(=O)C[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)C3=CC[C@@]21C 255273489 VPOAVTZKTUOUHN-WSDVHKRZSA-N 432.645 4.653 0 1 IJAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@H]2C2CCCCC2)N(C(=O)c2ccco2)C1 299875350 CULMKUOQYZPXRD-WZYRSQIMSA-N 444.616 4.935 0 1 IJAF COc1ccc2nc(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)[nH]c2c1 587007362 IQOWOIGEHUOGKX-UHFFFAOYSA-N 426.270 4.770 0 1 IJAF CC(C)Oc1cc2nc([C@@]3(C)Cc4ccc(F)cc4C(=O)O3)[nH]c2cc1Br 587171944 CMBRIBALYRFMSX-HXUWFJFHSA-N 433.277 4.880 0 1 IJAF C[C@@]1(c2cccc(N3CCCC3=O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587348466 XKIMAMHLQXRZOT-AHWVRZQESA-N 431.463 4.932 0 1 IJAF COc1cc2c3c(c1)O[C@@](C)(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)[C@@H](C2)C3=O 587418183 BDTVOTOLBVYMKS-RBZFPXEDSA-N 439.817 4.902 0 1 IJAF CCOC(=O)C(=O)C[C@]1(c2ccccc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3 587506609 NMDMFSKTILQMTQ-DEOSSOPVSA-N 426.896 4.602 0 1 IJAF Cc1c(Br)cncc1CC[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540048 HAHWGRQGNVDPJD-UYAOXDASSA-N 440.293 4.821 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cn2ccc(Br)cc2n1 587545946 UBKWVLQKAJEIHU-GHTZIAJQSA-N 437.249 4.505 0 1 IJAF O=C1c2ccccc2[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccc(O)cc21 587611275 RYPPMVKVEHWMEC-HOFKKMOUSA-N 436.419 4.548 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CC(C(=O)O)(c3cccc(Cl)c3)C2)N1 587694806 ALFPJUPWQGJEAV-LTHQXLHKSA-N 438.724 4.788 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2cccnc2)(C(F)(F)F)N1 587701051 BREODCCMMTYROR-DYZYQPBXSA-N 431.227 4.548 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(OCc3nccn3C)cc2)N1 587754246 LAKOTCCIBMUJDU-JLCFBVMHSA-N 444.348 4.698 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)N1 587758889 DRJDRKYLHDJJMJ-VFVRVIDISA-N 427.358 4.811 0 1 IJAF COc1ccc2[nH]cc([C@@]3(C)N[C@H](C(=O)O)Cc4ccc(Oc5ccc(O)cc5)cc43)c2c1 962931970 ZWQRYZNOEULWKS-AHWVRZQESA-N 444.487 4.537 0 1 IJAF O=C(O)[C@H](C[C@]1(c2ccc(Cl)cc2)c2c(F)cccc2C[C@@H]2CCCN21)n1ccnc1 963108696 PJNKYWHIINYDQE-PTLVVNQVSA-N 439.918 4.656 0 1 IJAF N=C1CCC(F)(F)[C@](c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)(C(F)F)N1 1772624377 FGBKLHOHAIWKKJ-SFHVURJKSA-N 432.780 4.583 0 1 IJAF CN(C)CCOc1ccc(Nc2c(-c3ccc(F)cc3)c(=O)oc3cc(O)ccc23)cc1 1857632239 BVQOBCDVRLINFY-UHFFFAOYSA-N 434.467 4.989 0 1 IJAF CNC(=O)c1cc(Oc2ccc(C3=NN[C@H](c4ccc(Cl)c(Cl)c4)C3)cc2)ccn1 1857647043 UKVRZTVJWWHKMG-FQEVSTJZSA-N 441.318 4.979 0 1 IJAF O=Cc1ccc(/C=C/C(=O)Oc2ccccc2OC(=O)/C=C/c2ccc(C=O)cc2)cc1 1857761566 PMANJTUUYOFOHW-WXUKJITCSA-N 426.424 4.549 0 1 IJAF CC1=C[C@H](CNC(=O)c2cccc(F)c2)[C@@H](C(C)C)C[C@H]1CC(=O)NCc1cccnc1 2356315843 VBMCUAMRPADJAN-WMTXJRDZSA-N 437.559 4.512 0 1 IJAF COc1ccc(CNCc2cn3c(-c4ccc(Br)cc4)nnc3s2)cc1 2467111 JJPVGKHXRMOYAE-UHFFFAOYSA-N 429.343 4.519 0 1 IJAF CCOc1ccccc1C1=NO[C@@H](c2ccsc2)[C@@H]1C(=O)NCCc1ccccc1F 4204650 FXUVYUSBMLROLS-GGAORHGYSA-N 438.524 4.737 0 1 IJAF COc1cc(NCc2ccccc2)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1 28231733 SWVWMJGYKMOWMW-NRFANRHFSA-N 449.982 4.965 0 1 IJAF CC(C)=CCc1c2c(c(O)c3c1OC[C@H](c1cc(O)c(O)cc1O)C3=O)C=CC(C)(C)O2 34207819 OFTCZDCVWUFOIO-MRXNPFEDSA-N 438.476 4.561 0 1 IJAF biogenic CN(C)Cc1ccc2ccc(Cl)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2c1 34422462 HODOOWOVFQSXBB-UHFFFAOYSA-N 429.907 4.603 0 1 IJAF CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCN(C)C)cc2)cc1 73197176 UTQHGPPEEJLEOE-UHFFFAOYSA-N 440.613 4.607 0 1 IJAF C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)C[C@H](O)[C@H]3CO)CCC[C@@]21C 102194727 KKAALNBFVRKMCT-FYTDJJPNSA-N 434.661 4.757 0 1 IJAF COc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(OC)c1OCCO 103234978 KIXRTBHYSNXMFM-IIBYNOLFSA-N 430.566 4.556 0 1 IJAF CN(C)Cc1ccc([C@@H]2Nc3cc(F)cc4c(=O)[nH]nc(c34)[C@H]2c2ccc(F)cc2)cc1 118617878 IIMFCIMKIXYSAZ-GMAHTHKFSA-N 432.474 4.562 0 1 IJAF CNC(=O)c1cc(C(=O)N2CCC(c3ccc4[nH]ncc4c3)CC2)c(C)cc1C1CCC1 142694507 XFRNSHNAWXQYBL-UHFFFAOYSA-N 430.552 4.518 0 1 IJAF CCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1cc2ccccc2o1)[C@@H](C)O 143138471 RJLDIYPPPQYSAQ-XXBNENTESA-N 430.589 4.949 0 1 IJAF O=C(c1ccccc1-c1cccs1)N1C[C@H]2CN(c3nccc(-c4ccccc4)n3)[C@H]2C1 149974705 JPUWQDQOTJPGPA-CVDCTZTESA-N 438.556 4.833 0 1 IJAF CCc1ccn2c(C(=O)Nc3cccc4c3c(CC)nn4Cc3cccc(C)n3)cnc2c1 169706557 YXZKNZUFSTXJDR-UHFFFAOYSA-N 438.535 4.813 0 1 IJAF COc1cc2c(c(OC)c1OC)[C@]1(c3ccccc3)CCCC[C@H]1[C@H]2NC(=O)C(F)(F)F 195380394 MYVXRWZWNSSKHO-NVVBAYIOSA-N 449.469 4.922 0 1 IJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1cccc(C)c1Cl 203894630 KXCCMCVYDGYWNB-SFHVURJKSA-N 442.874 4.804 0 1 IJAF C[C@H]1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](O)C[C@@](C)(O)CO 238752953 MFJFGVYYYBRESE-ZZTJFMDESA-N 434.661 4.757 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@](C)(O)CO2 255244725 NHBDEADLHQSGDF-SGKAZYAESA-N 430.629 4.829 0 1 IJAF CC1=C(c2ccc3[nH]c(-c4ccc(-c5ccc(C(=O)O)cc5C)cc4)nc3c2)NNC(=O)C1 586880938 RETIPNGASASLPQ-UHFFFAOYSA-N 438.487 4.659 0 1 IJAF Brc1ccc2cc(-c3nc4ccc(I)cc4[nH]3)cn2c1 587006947 UWJWWGKUWWWBOK-UHFFFAOYSA-N 438.066 4.850 0 1 IJAF O=C(CCc1nc2ccc(Oc3ccccc3)cc2[nH]1)Nc1nnc(-c2ccncc2)s1 587024362 XFCWAZBKIMWIOE-UHFFFAOYSA-N 442.504 4.840 0 1 IJAF COc1ccc(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)c(I)c1 587180676 WSHOBJFEQHEVGT-UHFFFAOYSA-N 434.155 4.742 0 1 IJAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(C(F)(F)F)ncc3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587239418 KMYNITFBLKGBAI-SZELWCTASA-N 440.466 4.532 0 1 IJAF Cc1ccc(CNC(=O)C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587341410 XLRJHQYLXBKHFX-AHWVRZQESA-N 433.479 4.664 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(Cl)c(=O)n(Cc3c(F)cccc3Cl)c1)O2 587382111 OCIIQTSOOWUYKR-FQEVSTJZSA-N 447.293 4.940 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](CC(=O)OCC)(c1ccc(OCC)c(C)c1)CC2=O 587481633 QZOOVMRHVMTBII-VWLOTQADSA-N 426.509 4.866 0 1 IJAF Cc1ccc(OCc2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)cc1 587565366 DIZSXMRLNGBUTD-UHFFFAOYSA-N 427.913 4.905 0 1 IJAF CCOC(=O)C[C@]1(Cc2cc(C)cc(C)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587596828 PKGOIEHDSLOYCC-IGKIAQTJSA-N 446.499 4.905 0 1 IJAF CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OC(=O)CC 587599455 XJVNXAIYIUXMTR-DHLKQENFSA-N 434.444 4.809 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](Cc2ccncn2)(c2ccc(F)cc2)N1 587735903 RHJRTBAZOBKSRV-ZSEKCTLFSA-N 430.296 4.538 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)O)(c2cc(F)cc(F)c2)N1 587736149 ZATGBTYMQGBVEH-GIGQVBGESA-N 428.248 4.509 0 1 IJAF COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1cc(C)cn1 587755936 BUSIGSOWEJXWKG-RCDICMHDSA-N 444.348 4.774 0 1 IJAF 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C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(C(=O)c3ccccc3)cn2C)N1 587756552 RXMOTBZKVNXDKV-ASSNKEHSSA-N 427.317 4.781 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OC(=O)c3cccnc3)cc2)N1 587773048 HNQQLVABVZNFAT-YEJXKQKISA-N 441.300 4.826 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)N1 587775453 SMGIISKVBNQPAZ-SGTLLEGYSA-N 439.369 4.811 0 1 IJAF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2ccc(Sc3ccccn3)o2)N1 962705594 NVWGORSWJTYUNK-KDOFPFPSSA-N 438.402 4.672 0 1 IJAF CCCn1cc([C@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(C2CC2)n1 963189964 XSQQAEKNMSBDEG-KBXCAEBGSA-N 427.854 4.531 0 1 IJAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)Oc4cc(C)c(C(=O)O)c(O)c4C[C@H]23)C1(C)C 4394008 JJEZUNHVLOCFHS-KSDLHCFASA-N 430.541 4.877 0 1 IJAF O=C(O)[C@H]1CCCN(CCOC2(c3ccccc3)c3ccccc3Oc3ccccc32)C1 13737920 RYSSROKKXVCTLY-FQEVSTJZSA-N 429.516 4.897 0 1 IJAF COc1ccccc1-c1c(C)nn2c(SCC(=O)N(C)Cc3ccccc3)cc(C)nc12 20384922 IAQXJSZOVRIRTB-UHFFFAOYSA-N 446.576 4.772 0 1 IJAF Cc1sc(-c2ccc3c(c2)OCO3)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O 28951969 QTKSWOKSGQHQID-INIZCTEOSA-N 437.517 4.973 0 1 IJAF C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@@H]1CCCN(C(=O)Oc2ccccc2)C1 45261107 DHPVHQFCJDYBNK-RBUKOAKNSA-N 442.523 4.527 0 1 IJAF CCCc1nc(-c2ccccc2)c(CNCCN2CCN(c3ccccc3Cl)CC2)o1 53230640 LOIUWZNVKNGYKO-UHFFFAOYSA-N 439.003 4.859 0 1 IJAF CC(=O)O[C@@H]1C[C@H]2[C@@](C)(C3=C1COC3=O)[C@@H](O)C[C@H]1[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]12C 85636061 LOCDSBKFSVHNIV-DCNWYNEFSA-N 444.612 4.811 0 1 IJAF biogenic COc1ccccc1-c1ccc([C@@H]2[C@H]3CNC[C@@H]2N3C(=O)Nc2ccccc2Cl)cc1 100106255 KEDAREWZHGJQEJ-ACHVPNTGSA-N 433.939 4.987 0 1 IJAF CCS(=O)(=O)Nc1cccc(-c2ccc3ncnc(Nc4cccc5[nH]ncc45)c3c2)c1 143055125 RBUXMTQMUHLZQE-UHFFFAOYSA-N 444.520 4.678 0 1 IJAF COc1ccc(CCO[C@H]2CCCC[C@H]2N2CC[C@@H](OCc3ccccc3)C2)cc1OC 143188312 SRABGMDKXZDXFJ-SDHSZQHLSA-N 439.596 4.865 0 1 IJAF CCC1(CC)C[C@@H](NC(=O)Nc2ccc3c(c2)N(C)C(=O)CC3)c2cccc(F)c2O1 143537056 XZGXFXBYMFQEBN-LJQANCHMSA-N 425.504 4.939 0 1 IJAF CCOC(=O)C1=C(c2ccccc2)N=C(C)[C@H](C(=O)OCC)[C@@H]1/C=C/c1ccc(N)cc1 169715033 MMQZHPXGOVDJLH-NFOCWETJSA-N 432.520 4.526 0 1 IJAF O=C(O)C1(COc2ccc(-c3ccc(-c4ncc(C(F)(F)F)[nH]4)nc3)cn2)CCCC1 204760846 XJUKFOXBWZZRHB-UHFFFAOYSA-N 432.402 4.576 0 1 IJAF N[C@H](CNc1nc(-c2ccncc2F)nc2c(-c3cc[nH]c3)csc12)Cc1ccccc1 223671031 FBHPDYZEWMOCKX-KRWDZBQOSA-N 444.539 4.869 0 1 IJAF CO[C@H]1CC[C@H](C(=O)OCC2=C[C@@H]3c4cccc5c4c(cn5C(C)C)C[C@H]3N(C)C2)CC1 261149013 OMSSLUNHYWKZSZ-RKQHTQASSA-N 436.596 4.851 0 1 IJAF O=S(=O)(/C=C/c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1)c1ccccc1 586925213 XCPQHUQJZKKDON-VOTSOKGWSA-N 431.233 4.789 0 1 IJAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)cc1 586940976 LULIPAFKFWTGDK-SREVYHEPSA-N 445.850 4.514 0 1 IJAF CCOc1cc(/C=C/c2nc3cc4c(cc3[nH]2)OCCO4)cc(Br)c1OC 586976843 CDLTYNXTKOHQGH-SNAWJCMRSA-N 431.286 4.674 0 1 IJAF Nc1ncc(-c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)c(-c2ccccc2Cl)n1 587061268 TXGMZSGYXHDHGT-UHFFFAOYSA-N 425.879 5.154 0 1 IJAF CC[C@@]1(c2ccc(OCC(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587344086 BUHRSBFGLIUILG-NOZRDPDXSA-N 436.435 4.659 0 1 IJAF COc1cc(OC)c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1OC 587351072 MEXBEDBSUQUBGX-ILBGXUMGSA-N 438.451 4.831 0 1 IJAF C=Cn1c([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc2c1CCN(Cc1ccccc1)C2 587430037 FPXQDNALNOHOHM-JIPXPUAJSA-N 426.516 4.644 0 1 IJAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)Nc1ccc(Br)c(Cl)c12 587506583 ZBEZPNUUJQUMLP-HXUWFJFHSA-N 432.701 4.794 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc2c(cc1Br)OCO2 587539614 FRXMKQRKELQZSP-WIYYLYMNSA-N 441.233 4.586 0 1 IJAF Cc1ccc([C@]2(CC(=O)C(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)s1 587723210 VPOMWQALCGUONM-NIVTXAMTSA-N 432.305 4.960 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(OCCCn3ccnc3)c2)N1 587756207 RJRLTOJNJPPXHC-QRQCRPRQSA-N 444.348 4.877 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC(=O)N(Cc3ccccc3)CC2)N1 587767744 KMLGPXYQRUTJAP-NYHFZMIOSA-N 431.349 4.530 0 1 IJAF COC(=O)c1cc2c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)ccc(OC)c2o1 587829264 PWJPQMJTEACTAQ-GIGQVBGESA-N 448.288 4.753 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ccc(C(=O)O)c(O)c3)o2)N1 587831069 VRPNYZVKBCOLLO-SBKAZYGRSA-N 446.272 4.876 0 1 IJAF COc1c(Cc2cccc3ccccc23)cc(O)n1-c1nc(N2CCCCC2)ncc1F 587944331 FGJFLIQSYGROIW-UHFFFAOYSA-N 432.499 4.855 0 1 IJAF COc1ccc2c(c1OC)[C@@](C)(c1oc3c(OC)c(OC)ccc3c1C)N(C)[C@@H](C)C2 962619669 FGRMZNWBZOYNTH-SXBQZSJRSA-N 425.525 4.916 0 1 IJAF COc1cc([C@@H]2NCCc3c(OC)ccc(Cl)c32)ccc1OC(=O)c1cccs1 963259732 UFDJRCCRAOXUJK-NRFANRHFSA-N 429.925 4.873 0 1 IJAF Clc1nc2ccc(Br)cc2cc1Cn1nnc(CSc2ccccc2)n1 1772616074 QXMGCHMABJSNJW-UHFFFAOYSA-N 446.761 4.978 0 1 IJAF Fc1ccc(CN2CCC(n3cc(Cc4ccc(Br)cc4)nn3)CC2)cc1 1857596893 JWSOZDLNDCOUIX-UHFFFAOYSA-N 429.337 4.608 0 1 IJAF CCN(CC)CC(=O)Nc1ccc(Nc2cc(Cl)nc(-c3ccc(OC)cc3)n2)cc1 1857651640 TZMFZNMLRYQKQA-UHFFFAOYSA-N 439.947 4.830 0 1 IJAF O=C(O)C[C@H]1CCN(Cc2ccccc2OC(F)(F)F)C[C@@H]1Cc1nc2ccccc2[nH]1 2356405730 CDEXDUBYZNRWGR-WBVHZDCISA-N 447.457 4.617 0 1 IJAF CCCC=CC=CC[C@@H]1C[C@@H]2C=CC(C)=C[C@@H]3C=C[C@H](O)[C@H](O)[C@@H]3C(C)=CC=C[C@H]2C(=O)N1 2356626310 SBSRDDBYEIPHHD-PBHWZQKKSA-N 449.635 4.953 0 1 IJAF O=C(Cc1cccs1)N[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3[C@H]1Cc1ccccc1 206040153 BMVLHQZTZDGLNA-QTZVNIFKSA-N 436.621 4.589 0 3 IJAF CCCCCC(=O)OCc1c(F)c(N)c2c(=O)cc(-c3ccc(N)c(F)c3)oc2c1F 1541602 DOZNXIHPVYKQGM-UHFFFAOYSA-N 434.414 4.665 0 1 IJAF CCCCC[C@H](CC)COC(=O)C[C@H](C(=O)OC[C@@H](CC)CCCC)S(=O)(=O)O 3830722 DLCUIMBBDXFXRB-GBESFXJTSA-N 436.611 4.542 0 1 IJAF CCCCCc1ccc(-c2ccc(CCC[C@H](P(=O)(O)O)S(=O)(=O)O)cc2)cc1 13746382 DURLQMLIQOQIJT-OAQYLSRUSA-N 440.498 4.801 0 1 IJAF CCN(CC)CC[C@H]1CCCCN1CC(=O)N1c2ccccc2NC(=O)c2ccccc21 17249202 YCVQUIDTOAIVAE-HXUWFJFHSA-N 434.584 4.503 0 1 IJAF Nc1ccccc1SC[C@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1 28130108 WOBSVVYLPWQEIY-DENIHFKCSA-N 429.973 4.656 0 1 IJAF Cc1nnc(Nc2cc(C(=O)NC3CC3)ccc2Cl)c2cnn(-c3ccc(F)cc3)c12 49421824 LWHJTUCBJQXLDS-UHFFFAOYSA-N 436.878 4.552 0 1 IJAF COc1ccc([C@H]2SCC(=O)N2CCNc2ccnc3cc(Cl)ccc23)cc1OC 72106771 GELPGYLEDCXRNR-JOCHJYFZSA-N 443.956 4.592 0 1 IJAF O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@H]2CC[C@@H](c3ccccc3)[C@@H]1Cc1[nH]ncc12 72125131 ZVMAHZWUDYKAJT-YYWHXJBOSA-N 447.482 4.663 0 1 IJAF Fc1cccc(CNc2ncnc3c2nc(CCc2ccccc2)n3C[C@H]2CCCO2)c1 82184558 AMNQWJYKHXYMIW-OAQYLSRUSA-N 431.515 4.542 0 1 IJAF C[C@H](CNc1ncnc2c1nc(-c1cccnc1)n2CC[C@H]1CCCN1C)c1ccccc1 82188133 AKVPLQDRUWUYAH-DENIHFKCSA-N 441.583 4.588 0 1 IJAF C[C@@H](Cc1ccccc1)C(=O)O[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O 169315438 GVPXUUYQAHCSRW-FYSMJZIKSA-N 432.907 4.878 0 1 IJAF CN1CCC[C@@H]1CCOCC1[C@H]2CN(c3ncnc4scc(-c5ccccc5)c34)C[C@H]12 223009598 MGKOYHODGDXJEX-AABGKKOBSA-N 434.609 4.541 0 1 IJAF Nc1noc2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5F)CC4)cc3)c12 299870022 VSHOKMFNSCAHKL-UHFFFAOYSA-N 448.429 4.713 0 1 IJAF C1=CN2CCCCCN3C=CC(=NCCOCCN=C1c1ccccc12)c1ccccc13 377845835 JEVAERWISYNMDK-UHFFFAOYSA-N 426.564 4.833 0 1 IJAF COC(=O)c1cc2nc(C[C@@H]3CCc4occc4C3=O)[nH]c2c(F)c1Nc1ccccc1 586906661 DXDIOZKJXKZQLQ-ZDUSSCGKSA-N 433.439 4.813 0 1 IJAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3cc(F)c(F)c(F)c3[nH]1)C(=O)OC2 586915432 NBJGZZYIFGAFLP-ONNFQVAWSA-N 446.425 4.795 0 1 IJAF O=C1c2ccc(O)cc2O[C@](CO)(c2ccc(C(F)(F)F)cc2)[C@@H]1c1ccc(F)cc1 587331774 QSIPSNKWNGEXFB-IFMALSPDSA-N 432.369 4.797 0 1 IJAF CN(C)/C=C/[C@]1(c2cccc(Br)n2)CC(=O)c2ccc3c(c2O1)CCCC3 587498757 QEFFEEVGLTUYLL-CHHLAKQQSA-N 427.342 4.659 0 1 IJAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Br 587541769 VBGVEHKYECTMAU-WIYYLYMNSA-N 427.250 4.866 0 1 IJAF Cn1nc(C(F)(F)F)c([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1Cl 587557395 RKQDCXATYBIKHA-BFUOFWGJSA-N 438.789 4.675 0 1 IJAF Cn1ccnc1[C@@]1(c2nccc3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587575259 FITFZOYTEHORDK-AJTFRIOCSA-N 449.466 4.579 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C(C)(C)C1 587583317 RPNLNUHOYWCYBI-UQBPGWFLSA-N 439.508 4.760 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2ccc(F)cc2)(C(F)F)N1 587723228 VWABPAYSJOMXFF-APBUJDDRSA-N 430.239 4.995 0 1 IJAF CC(C)OC(=O)COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587794201 OTPJDEXGQDRVSS-ZSEKCTLFSA-N 436.321 4.542 0 1 IJAF Cc1cc(Br)ccc1-c1nc(-c2ccc(N(C)S(C)(=O)=O)cc2)cs1 587923809 PUUREROIHKCPNP-UHFFFAOYSA-N 437.384 4.944 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc2nc([C@H](C)c3ccc4cc(OC)ccc4c3)[nH]c2c1 587935111 PJUYGZQJEYTKOI-MRXNPFEDSA-N 437.565 4.907 0 1 IJAF CC(C)c1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccc1 653842110 HVUYQYURSAXQEO-UHFFFAOYSA-N 444.491 4.698 0 1 IJAF Cc1c([C@@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)c(C)n(-c2ccc(N(C)C)cc2)c1C 963019114 DPRPDOKSOFBWEL-UZTOHYMASA-N 428.580 4.611 0 1 IJAF Cc1cccnc1-n1cccc1[C@@H]1N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963188216 LWILQOKYZNLRPU-KSSFIOAISA-N 435.833 4.541 0 1 IJAF Cc1cc2c(cc1O)[C@@](c1ccc(F)c(C)c1)(c1ccccc1Cl)N[C@H](C(=O)O)C2 963523483 HXLZVDUIXKGNRX-XUZZJYLKSA-N 425.887 4.692 0 1 IJAF CC[C@H](C)n1nccc1[C@@H]1c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963841062 GJZMNHCEWLPNFS-CECAUBDESA-N 427.545 4.888 0 1 IJAF Cc1c(C(=O)Nc2ccc(F)cc2)oc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc12 3047882 XBFIAXVQEBQLNV-GJZGRUSLSA-N 444.528 4.799 0 3 IJAF CCCCCC(=O)N1C[C@H](O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccccc1 61923119 POBHJXZHGKNQPF-SGNDLWITSA-N 436.531 4.540 0 3 IJAF O=C(NCCN1CCCCC1)Nc1ccccc1CN1CCC(Cc2ccccc2)CC1 13475733 VGQGKHAETPMUNJ-UHFFFAOYSA-N 434.628 4.749 0 1 IJAF Cc1ccc([C@@H]2CC(CNN3CCOCC3)=NN2c2ccc(Cl)cc2Cl)s1 28866991 ZNLCVJCBPXLHBO-SFHVURJKSA-N 425.385 4.508 0 1 IJAF CC[C@@H](C)N(CCC(=O)N[C@H]1CCCc2ccccc21)C(=O)COc1ccc(Cl)cc1 34702366 ONHNEDLWTCREAL-JPYJTQIMSA-N 442.987 4.930 0 1 IJAF COc1cc(NC(=O)/C=C/c2cc(F)cc(F)c2F)cc(OCCN2CCCCC2)c1 45187954 ZMRZBGQGRTYTEW-AATRIKPKSA-N 434.458 4.629 0 1 IJAF O=c1cc(CO)oc([C@H](c2ccccc2O)c2c(-c3ccccc3)[nH]c3ccccc23)c1O 64559542 JYDCZKZXEGBDOI-XMMPIXPASA-N 439.467 4.872 0 1 IJAF Fc1ccc(CNc2ncnc3c2nc(-c2ccsc2)n3CCc2ccccn2)cc1 82185666 PVGUOLQVLXJUAM-UHFFFAOYSA-N 430.512 4.944 0 1 IJAF O=C(c1cccc(F)c1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO 95874396 MTDHGYGNXMBEAG-KWXIBIRDSA-N 444.550 4.558 0 1 IJAF COc1ccc2c(c1O)CCCC(CCN(C)C)=C2c1cc(OC)c(OC)c(OC)c1 103247663 SNCCNKRQZZDDPJ-UHFFFAOYSA-N 427.541 4.517 0 1 IJAF CC(C)(C)N(Cc1ccccc1)C(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1 146517458 ILNRKILIMBRFQN-UHFFFAOYSA-N 429.511 4.767 0 1 IJAF N[C@H](CCCCN(Cc1ccccc1)Cc1ccccc1)C(=O)N1Cc2ccccc2C1 208905214 LYXYQRZGJCPPNZ-HHHXNRCGSA-N 427.592 4.729 0 1 IJAF C/C=C(/C)C(=O)O[C@H](C[C@]12[C@@H](O)O[C@H](C[C@H]1C)[C@@]1(C)[C@@H]2CC[C@H]2O[C@]21C)c1ccoc1 238771027 RKAHMZRIDIUDEY-JVOPMWLCSA-N 430.541 4.537 0 1 IJAF C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(c1ccccc1)CCN2C[C@H]1COc2ccccc2O1 299847069 SUJVYHGQJPXPLG-VJUKHUPBSA-N 427.544 4.785 0 1 IJAF CC(C)(C)c1ccc(C(=O)N2CCN(C(=O)c3ccc(-c4ccccn4)cc3)CC2)cc1 473112430 DUPLFQNVORQYIK-UHFFFAOYSA-N 427.548 4.644 0 1 IJAF N=C(N)c1ccc2nc(-c3ccc(Oc4ccc(F)cc4Br)nc3)[nH]c2c1 587161021 JSIZQTDIOMSUEN-UHFFFAOYSA-N 426.249 4.603 0 1 IJAF COc1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc(OC)c1OC 587355574 YNEFFYRMUIRLKW-RCZVLFRGSA-N 438.451 4.831 0 1 IJAF Cc1ccc([C@]2(c3cccc(S(C)(=O)=O)c3)CC(=O)c3cc(C)cc(N)c3O2)c(C)c1 587410337 QULRMVSUEBLYDI-RUZDIDTESA-N 435.545 4.507 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1c(-c4cc(C)c(C)cc4C)nc4ncccn14)[C@@H](C2)C3=O 587434905 BSDWIJUQXIDYJS-DFBJGRDBSA-N 425.488 4.819 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)[C@@H](c2ccccc2)Oc2ccc(OC)cc21 587478528 HTCYDQYXZDOOKM-SQHAQQRYSA-N 444.483 4.917 0 1 IJAF O=C1C[C@H](c2ccc3c(I)n[nH]c3c2)Oc2c1ccc1c2CCCC1 587507875 UOCHWZQLJNKHAT-GOSISDBHSA-N 444.272 4.753 0 1 IJAF COc1ccc(C(=O)CC[C@@]2(CCC(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587523425 IVSQYZHCSZQYQQ-AREMUKBSSA-N 436.504 4.806 0 1 IJAF Cn1ccnc1[C@@]1(c2nccc3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587575262 FITFZOYTEHORDK-WXVAWEFUSA-N 449.466 4.579 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCCN(C(=O)OCc1ccccc1)C2 587581159 GKULRQIZUIHFAA-ATIYNZHBSA-N 445.471 4.525 0 1 IJAF O=C(O)c1ccc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)o2)cc1O 587617787 QYKIYHPVVOLKPB-URXFXBBRSA-N 444.395 4.759 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Br)c3c(c2)CCO3)N1 587685574 RODHZBFFOQEDRM-XLFHBGCDSA-N 441.138 4.909 0 1 IJAF Cc1ccc(OCC(=O)O)c2c1[C@H](C)C[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587796473 SYDDEHAJZOYEGM-GIYNXVAASA-N 448.332 4.645 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(C)c(Br)c1 587866830 KOTNUCFQGMQLND-UHFFFAOYSA-N 440.219 4.732 0 1 IJAF O=c1c2c(c(OCCCN3CCCCC3)nn1-c1ccc(Cl)c(Cl)c1)CCCC2 653864179 WJSQUCVYQVVMJB-UHFFFAOYSA-N 436.383 4.673 0 1 IJAF COc1cc2c(cc1OC)[C@@]1(C[C@H]3CC[C@@]1(CS(O)(O)O)C3(C)C)N(C)[C@H](C)C2 962630614 NNVVOMDNFDHDQR-UDUMWDJMSA-N 425.591 4.825 0 1 IJAF Cc1ccc([C@]2(c3c(N)sc4c3CCCC4)NCCc3ccc(C(=O)N(C)C)cc32)cc1 962923660 IYIFJJTXEFAENZ-MHZLTWQESA-N 445.632 4.657 0 1 IJAF COc1cccc2cc3c(nc12)C1(CCN(c2ccccc2C(F)(F)F)CC1)NCC3 963052907 HKEXEWUPTYSTDO-UHFFFAOYSA-N 427.470 4.904 0 1 IJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(c1cc(C(F)(F)F)ccc1N)C(F)(F)F 963629343 BAUBXUQLQKHFKF-MLCYQJTMSA-N 434.380 4.645 0 1 IJAF FC(F)(F)c1cccc(-c2nc(-c3cc4ccccc4nc3N3CCOCC3)no2)c1 1772624963 IVTOKZIVLQKQRX-UHFFFAOYSA-N 426.398 4.807 0 1 IJAF COC(=O)c1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CNC4CCOCC4)C=C3C)[nH]c2c1 2356285965 CXHFGODRLYNERP-VWPQPMDRSA-N 439.600 4.515 0 1 IJAF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2Cc3occ(C)c3[C@H](OC(=O)C(C)=CC)[C@]2(C)[C@H]1C(=O)O 2356643114 HQNZQYINFXPQGF-NHJOOWPOSA-N 444.524 4.690 0 1 IJAF O=C(NCc1ccccc1)c1ccc2c(c1)[C@@H](NC[C@H]1CCCO1)CC1(CCCCC1)O2 777172 XAEAEWLZNPKGNV-VWNXMTODSA-N 434.580 4.912 0 1 IJAF C[C@@H]1c2nc(NC(=O)NCc3ccccc3)sc2C[C@]2(C)CC[C@@H]3[C@@H](C)C(=O)O[C@H]3[C@@H]12 25187945 HAYLXMJXGUPQAZ-AAYGJJMISA-N 439.581 4.718 0 1 IJAF O=C(O)CCC/C=C1\C[C@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)[C@@H]3Cc4ccc(Cl)cc4C3)[C@H]2C1 26151412 QITJIXDMDDJSSE-URILDDEYSA-N 430.972 4.560 0 1 IJAF COc1ccc(COC[C@H](Cn2ccnc2)OCCCCCCC(C)(C)C(=O)O)cc1 29485147 FTDUSELGSKYTFQ-QFIPXVFZSA-N 432.561 4.555 0 1 IJAF COc1ccc2c(Cc3cc(F)cc(F)c3)c3n(cc-2c1=O)CCc1cc2c(cc1-3)OCO2 35014883 FKQRZXBJSBVAPR-UHFFFAOYSA-N 447.437 4.783 0 1 IJAF CC(C)[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1 40392809 KORMOHIBSWURFV-NRFANRHFSA-N 445.571 4.510 0 1 IJAF CC1(C)CCC[C@]2(C)Oc3c(O)ccc(-c4oc5cc(O)cc(O)c5c(=O)c4O)c3C[C@H]12 43061070 RQGIPLQXOXXTRU-CJAUYULYSA-N 438.476 4.802 0 1 IJAF biogenic COc1ccc(NC(=O)Nc2ccc(OCCN3CCCCC3)c(-c3ccnn3C)c2)cc1 45261722 MZYGWRDFYWAPSG-UHFFFAOYSA-N 449.555 4.604 0 1 IJAF N[C@H](CNc1ncc(-c2ccc3nnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1 49112655 XWGKGOGQMKSECF-KRWDZBQOSA-N 429.471 4.754 0 1 IJAF COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)NC2CCCCC2)[C@@H](CO)N3C)cc1 95602382 SWNPATJGLZBUQO-DFCKQENNSA-N 449.595 4.578 0 1 IJAF CN(C)[C@@H]1CCCN(CC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C1 146523293 HEEOIBYZNWLVMI-OAQYLSRUSA-N 435.641 4.601 0 1 IJAF CCOC(=O)[C@H]1C(c2ccccc2)=NN(c2ccccc2)[C@]12C(=O)Nc1ccc(Cl)cc12 169310806 KLXSGIIJERBIKQ-BWKNWUBXSA-N 445.906 4.591 0 1 IJAF COc1ccccc1N1C(=O)CS[C@@H]1c1cccc(C(=O)NCCCc2ccccc2)c1 169343545 ZUALFPBZVHADDV-AREMUKBSSA-N 446.572 4.836 0 1 IJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccccc1F 299877772 HWHMWNFAIBSALP-KXLLWLFFSA-N 441.499 4.765 0 1 IJAF O=S(=O)(Cc1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1)C1CCCC1 586924413 QBIPCLJPIIEICJ-UHFFFAOYSA-N 449.370 4.762 0 1 IJAF Cc1ccc2c3c(cc(-c4cccc(N5C[C@H](C(=O)O)CC5=O)c4)nc13)-c1ccccc1C2=O 587098972 XMOCTDUJWBRAQU-QGZVFWFLSA-N 448.478 4.859 0 1 IJAF Cc1c(F)ccc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c12 587106455 CMEDYWZCQUZNQM-HNNXBMFYSA-N 427.423 4.555 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(CCOC[C@H]2OCc2ccccc2)[C@H]1c1ccc(F)cc1 587358265 PWSFUAKTGFIMDV-USZFVNFHSA-N 434.463 4.635 0 1 IJAF C[C@@]1(c2ccc(S(=O)(=O)CC(F)(F)F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587504545 FEBVBADGOCANPL-NRFANRHFSA-N 438.467 4.782 0 1 IJAF CCOC(=O)C[C@]1(c2cccc(Cl)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587550799 YRTUUUFUEJGINK-XUZZJYLKSA-N 438.863 4.856 0 1 IJAF Cc1ccc([C@@]2(CCn3ccnc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587575599 GBYNJWAHGIUPGN-JYFHCDHNSA-N 426.472 4.845 0 1 IJAF Cc1cc(C(F)F)nn1[C@H](C)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656076 VUKBKZPZWDXPKT-GFCCVEGCSA-N 444.388 4.686 0 1 IJAF C[C@H](Oc1ccc2c(c1)CCC2)C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658946 VSXUERDSAKAWLU-INIZCTEOSA-N 428.463 4.799 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn3cccc(Br)c3n2)N1 587680394 ITCCRAOMMNOMKQ-JDNHERCYSA-N 439.126 4.622 0 1 IJAF COc1cccc([C@@]2(C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1N 587707879 XSADDVDDUJJEOG-HUTHGQBESA-N 433.243 4.519 0 1 IJAF COc1ccc([C@@]2(C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587710918 VIXXNZJZBZRCSO-XTZNXHDOSA-N 448.254 4.946 0 1 IJAF COCCn1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(OC)ccc21 587756785 MDRZRRALIKILGV-DMZKTXOQSA-N 447.348 4.822 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(OCCN3CCCC3)c2)N1 587763929 AQQLVSLECYHFDL-IVZQSRNASA-N 433.365 4.686 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(C[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C2)N1 587773781 KYQMVFBAEKCKAH-SNPRPXQTSA-N 439.369 4.595 0 1 IJAF CCOC(=O)Cc1cccc(CC[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587798196 OHYCUVXFROEMMY-AUUYWEPGSA-N 434.349 4.902 0 1 IJAF CC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(N3CCSCC3)nc12 653746382 ABBWKPWBJVDHCD-UHFFFAOYSA-N 445.596 4.704 0 1 IJAF CCOC(=O)c1ccc([C@@H]2CCC[C@@]3(C2)c2c(ccc(OC)c2OC)C[C@@H](C)N3C)o1 962639116 XZMZRWDZBZPGHK-BXZDMCNWSA-N 427.541 4.903 0 1 IJAF CN1CCN(Cc2ccccc2[C@@]2(C3CCC3)c3c(F)cccc3C[C@H]3CCCN32)CC1 963101647 DWEWAQWSXVFJKE-YWEHKCAJSA-N 433.615 4.637 0 1 IJAF O=C(Nc1nc2c(s1)C[C@@H](NC(=O)Nc1ccccc1F)CC2)Nc1ccccc1F 1857649666 OZFIKATZSAAWEV-LBPRGKRZSA-N 443.479 4.744 0 1 IJAF O=C(O)c1cc(Oc2cccc(Br)c2)ccc1NS(=O)(=O)c1ccccc1 1857771320 LIQLYUFKWHCQLP-UHFFFAOYSA-N 448.294 4.740 0 1 IJAF O=C1[C@H]2C[C@@H](CN2C2CCC2)Oc2ccccc2N1Cc1ccc(OC(F)(F)F)cc1 2356299086 WCMVKPSKRUORCG-AZUAARDMSA-N 432.442 4.506 0 1 IJAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356776774 WOJKRRDDERNLBU-FIZGIKSRSA-N 430.629 4.973 0 1 IJAF CC(C)(O)[C@@]12CC[C@@](C)(O1)[C@H]1[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]31C)O2 2356798642 SSWUHYZKGADEQL-RICSBOFDSA-N 430.629 4.971 0 1 IJAF O=C([C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(-c2ccccc2)cc1)N1CCOCC1 4208260 JAKLRUAROUFNAZ-NOZRDPDXSA-N 446.934 4.958 0 1 IJAF CCCCCCC1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4275079 DEJGXJFXOMEUSB-ICDZXHCJSA-N 438.568 4.949 0 1 IJAF CCCC(=O)c1cnc2c(OC)cccc2c1Nc1ccc(NS(C)(=O)=O)cc1C 13742197 VXNVDNDMHJWJFB-UHFFFAOYSA-N 427.526 4.650 0 1 IJAF C[C@@](O)(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1 23360858 RMWQLXLFYHDPRH-GDLZYMKVSA-N 444.619 4.708 0 1 IJAF O=C(N/C(C(=O)N1CCCCC1)=C(/Br)c1ccccc1)c1ccc(Cl)cc1 26580257 VRONOCXVLACJGB-VHEBQXMUSA-N 447.760 4.846 0 1 IJAF CNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(Br)c4)[nH]c3c2)ccn1 42888191 KRBHCVMERVJTBS-UHFFFAOYSA-N 438.285 4.616 0 1 IJAF NCCCCCNc1nc(Nc2cccc(C(F)(F)F)c2)nc(-c2cccc(F)c2)n1 45372756 UHKPXXXXJLGWRZ-UHFFFAOYSA-N 434.441 4.981 0 1 IJAF COc1cccc(Cl)c1OCCNCCOc1ccccc1OCc1ccccc1 64417048 WPQSKLTVRIUFBU-UHFFFAOYSA-N 427.928 4.975 0 1 IJAF O=C(Nc1ccccc1)NC1CCN([C@H](c2cncnc2)c2ccc(Cl)cc2F)CC1 72141446 LOVIBOBFSNALHP-JOCHJYFZSA-N 439.922 4.645 0 1 IJAF COc1cc2nc(NCCc3ccc(O)cc3)nc(NCC3CCCCC3)c2cc1OC 82119672 OPMXQPHCYRLXGA-UHFFFAOYSA-N 436.556 4.999 0 1 IJAF COc1cc(C2CCN(C)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1 95574369 TZQJLQWNUAZYJQ-UHFFFAOYSA-N 443.551 4.966 0 1 IJAF COP(=O)(OC)[C@H](OC(=O)COc1ccc(Br)cc1)c1cccs1 103192145 BHUPQYSRNOCIDH-HNNXBMFYSA-N 435.232 4.617 0 1 IJAF O=C(O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc(F)ccc1F 103230386 SATGUEJFUCHANF-UHFFFAOYSA-N 438.361 4.907 0 1 IJAF CCN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(Cl)c3)ccc1CC21CCC(OC)CC1 142046676 UUGYFDSQYNYLOD-LRARRHDQSA-N 437.971 4.511 0 1 IJAF CC(C)Oc1cccc(-c2c[nH]c3ccc(-c4nnc(N[C@H]5CCCNC5)s4)cc23)n1 145398855 WUTCYYSJWLOLPF-INIZCTEOSA-N 434.569 4.700 0 1 IJAF CS(=O)(=O)N(C[C@H](O)Cn1c2ccccc2c2ccccc21)c1ccc2ccccc2c1 148517063 VDCGAYAJKCNWOL-JOCHJYFZSA-N 444.556 4.775 0 1 IJAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]3(C)[C@H]1[C@@H]2C 255256246 OSMUXUOZBJAURW-UUHYMRAHSA-N 430.629 4.973 0 1 IJAF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(N[C@H](C)CC)nc2-c2cccc([N+](=O)[O-])c2)C1 299877935 ICPYIMATAXBKOA-IXDOHACOSA-N 425.533 4.913 0 1 IJAF CC(C)(C)OC(=O)N=c1cc[nH]cc1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586988524 KHJIKUJVKWHAGF-UHFFFAOYSA-N 439.471 4.983 0 1 IJAF O=C(O)CCC(=O)Nc1cccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1 586988978 VBWUQVVWOAKRQV-UHFFFAOYSA-N 438.439 4.622 0 1 IJAF CN1CCN(c2ccc3nc(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)[nH]c3c2)CC1 587110456 XSWYULFNJFNLGA-UHFFFAOYSA-N 442.407 4.943 0 1 IJAF CC(=O)NC1(c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)CCC(C)CC1 587234728 UFNJHBPJWVGSMW-UHFFFAOYSA-N 434.256 4.766 0 1 IJAF C[C@@]1(c2c(F)ccc(F)c2C(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587328567 BNHOBINWFQUBQJ-WMZHIEFXSA-N 428.362 4.782 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCc3c1cnn3-c1cccc(Br)c1)O2 587370313 FCDKVJQXSFNPLU-JOCHJYFZSA-N 438.325 4.722 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2C(=O)c2c1c(O)c1ccccc1c2O 587403118 GBRSSVFBRWSKIW-MHZLTWQESA-N 437.451 4.595 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2cccc(OC)c2Oc2cc(O)cc(O)c21 587488329 PWRRJQACPWYZSU-VWLOTQADSA-N 434.444 4.779 0 1 IJAF Cn1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(-c2ccc3c(c2)OCCCO3)n1 587514503 GLPQNHKASSRBOA-QHCPKHFHSA-N 430.504 4.834 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(I)c1 587566876 AYMFFFDJMNSBMN-YLJYHZDGSA-N 444.224 4.700 0 1 IJAF COc1ccc([C@@]2(C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)c(OC)c1 587703829 HDGWKVDYZXQYTR-MLCYQJTMSA-N 448.254 4.946 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCC(=O)NC(C)(C)C)cc2)N1 587756098 PXVUMLHTQPDASS-YEJXKQKISA-N 449.364 4.505 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2cc(C=O)n(C)c2)N1 587756577 SGHXFMYRUFDVLT-PEBXRYMYSA-N 427.317 4.565 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1nc(N)sc1-c1ccc(Cl)cc1 587872091 GXBFTIWGNKJDPL-UHFFFAOYSA-N 442.903 5.136 0 1 IJAF COc1ccc(C(N)(c2ccc(I)cc2)c2ccc(OC)cc2)cc1 957664048 FHASPKJTCZMJEO-UHFFFAOYSA-N 445.300 4.559 0 1 IJAF COC(=O)c1ccc([C@@H]2c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)cc1F 961779685 UXYLQPDSGZSOTN-JOCHJYFZSA-N 440.515 4.853 0 1 IJAF Cc1ccc([C@@]2(c3ccccn3)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1C 962664998 LADFSNOXMAGEHT-NSOVKSMOSA-N 437.543 4.637 0 1 IJAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@]2(CCCc3nc(-c4ccccc4)sc32)N1 963234449 UUGHCAPDMBINTJ-BWKNWUBXSA-N 427.529 4.537 0 1 IJAF Cc1ccc(-c2sc3[nH]cnc(=N[C@H](Cc4ccccc4)P(=O)(O)O)c3c2C)cc1 1772651119 UAKJGNKSEAKWEJ-SFHVURJKSA-N 439.477 4.555 0 1 IJAF COc1ccc(NC(=O)c2cc([C@@H]3CCCCN3C(=O)c3cccs3)on2)c(C)c1 61905050 YAKKYKRQOKUMED-SFHVURJKSA-N 425.510 4.673 0 3 IJAF CN1c2ccc(Cl)cc2C(c2ccccc2)=NC[C@@H]1CCNC(=O)c1ccccc1F 13525985 CWIDSVJPJSNWJJ-IBGZPJMESA-N 435.930 4.955 0 1 IJAF FC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(Cc2ccccc2)CC1 13557077 INBTVCOPSDFUHI-UHFFFAOYSA-N 435.522 4.881 0 1 IJAF CCOc1cc2c(cc1OC(C)=O)C(=O)CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@H]12 26478894 POGDKUSBXXONQZ-FWRBZCNPSA-N 428.525 4.829 0 1 IJAF Cc1cccc(-c2sc(NCc3cccc(C(N)=O)c3)nc2-c2ccc3c(c2)OCO3)n1 29127142 HKOCJBDNUMNNDT-UHFFFAOYSA-N 444.516 4.620 0 1 IJAF C[C@H](C(=O)NCCCCC(=O)O)[C@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 40576124 LMNDRIASVDGCEI-CMCMQPCNSA-N 445.644 4.934 0 1 IJAF CCCc1nc(-c2ccccc2)c(CNCCCN2CCN(c3ccccc3OC)CC2)o1 53229434 VQGNTXCOZBJEHI-UHFFFAOYSA-N 448.611 4.605 0 1 IJAF O=C(c1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1 95874110 NEWPXDOYLDDAMC-ZONZVBGPSA-N 444.550 4.558 0 1 IJAF O=c1nc(-c2c(F)cccc2F)sn1-c1ccc(OC(F)(F)F)c(F)c1Cl 103177577 QSUFBSUGZRLICO-UHFFFAOYSA-N 426.725 4.930 0 1 IJAF CC(C)[C@H](C)[C@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 119268393 SBSXXCCMIWEPEE-WKQQGWPXSA-N 448.688 4.835 0 1 IJAF in-man CCC[C@@H](Nc1cncc(-c2ccc(NC(=O)NCC)c(OC)c2)n1)c1cncc(C)c1 136089085 TVLVJFNVLKAKBO-LJQANCHMSA-N 434.544 4.950 0 1 IJAF CC(=O)N1CCN(c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1 144236346 YLYRNAJXHNFGQM-UHFFFAOYSA-N 445.548 4.896 0 1 IJAF C[C@@H](Cc1n[nH]c(=O)c2c1CCCC2)c1ccc(F)c(-c2cccc(C(=O)NC3CC3)c2)c1 169174302 QSRJEESIYKHGPU-INIZCTEOSA-N 445.538 4.693 0 1 IJAF CCOc1ncccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169696191 QDWXFWDYDWKIAZ-RTWAWAEBSA-N 448.544 4.707 0 1 IJAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3cc(F)c(F)cc3[nH]2)ccc1Cl 586963819 QULACNCTILFZEV-UHFFFAOYSA-N 433.871 4.626 0 1 IJAF Cc1ccc(-c2nnc(SCc3nc4cc(F)cc(Br)c4[nH]3)n2C)cc1 586964870 AXWRLOYPBDTCHY-UHFFFAOYSA-N 432.322 4.861 0 1 IJAF Cc1ccc([C@]2(CCn3cncn3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587336533 AAHYEOMODONJCJ-AHWVRZQESA-N 443.478 4.776 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(C2CCCCC2)cc1)C(O)O 587606653 DZWJRVRUOAFJSA-YIXXDRMTSA-N 446.499 4.608 0 1 IJAF O=C1c2ccccc2[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(O)ccc21 587607330 HYQVCDILHLJFMS-HOFKKMOUSA-N 436.419 4.548 0 1 IJAF O=C(c1ccccc1COc1ccc(F)cc1F)n1ncc2ccc(Cl)cc2c1=O 587651343 HQEHYLGFRGJDMV-UHFFFAOYSA-N 426.806 4.596 0 1 IJAF Cc1cc(C(F)(F)F)nn1[C@@H](C)C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587659218 YWUSXGQXVQVLMZ-ZDUSSCGKSA-N 444.388 4.628 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2cnc3ccccn23)(C(F)(F)Cl)N1 587706272 PJVKIDBVXABRLV-DYZYQPBXSA-N 444.682 4.845 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@]2(F)CCN(C(=O)OC(C)(C)C)C2)N1 587723923 ZPZKRNSLTFLPMH-CFGAKRJMSA-N 445.348 4.687 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(NC(=O)OC(C)(C)C)nc2)N1 587740227 DGTUCYLZSNSKIP-ADLMAVQZSA-N 436.325 4.954 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3[nH]nc(Nc4ccccc4)c32)N1 587792912 IKMRFDASRWTCLF-WHEQGISXSA-N 441.348 5.169 0 1 IJAF COc1ccc([C@]2(CCCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587808055 NEOGSPPVEAGLJU-ZSEKCTLFSA-N 436.321 4.630 0 1 IJAF CC(=O)[C@H](Cc1cnc(Cl)s1)[C@@]1(C)NC2(CC2)Cc2ccc(Br)cc21 961325795 PTCVXGAYZFLCQI-MAUKXSAKSA-N 439.806 4.900 0 1 IJAF C[C@@]1(Cc2ccc(C(F)(F)F)cc2)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962640562 WOSIDKLFOPQYBR-WMZOPIPTSA-N 433.348 4.661 0 1 IJAF COC(=O)c1ccc([C@]2(CCC(F)(F)F)N[C@H](C)Cc3c(OC)ccc(OC)c32)cc1 963604952 GDJUFZHJOKKHMK-PEBXRYMYSA-N 437.458 4.611 0 1 IJAF CCOC(=O)c1c(CSc2cccc(O)c2)n(C)c2cc(Br)c(O)cc12 1772583475 OSWVEWPPYDIMJB-UHFFFAOYSA-N 436.327 4.821 0 1 IJAF COC(=O)C[C@H](c1ccccc1)c1c2c(c(O)c3c1O[C@@H](C)[C@@H](C)C3=O)C=CC(C)(C)O2 2356727727 RAHPEWVPJAMHRZ-RVKKMQEKSA-N 436.504 4.871 0 1 IJAF COc1cccc(OC)c1OCCNC[C@H]1Oc2ccccc2O[C@H]1c1ccc(C)cc1 13756315 UNHGFWKSHHCRHF-RPBOFIJWSA-N 435.520 4.562 0 1 IJAF C[C@@H]1CCC[C@@H](C)N1CCCCCN1C(=O)[C@@H](c2cccc(C(=N)N)c2)Oc2ccccc21 27406831 OQIVOCNUKJDXKR-UMEGOILYSA-N 448.611 4.871 0 1 IJAF CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CCCNCC(F)F)c1ccccc1 28818869 FABJHXUHHLBSSV-DEOSSOPVSA-N 449.492 4.876 0 1 IJAF O=C(Nc1ccc2c(c1)CCN2[C@H]1CCN(Cc2cccc3cc[nH]c23)C1)c1ccco1 45334730 APKKFFOZTGMWRQ-QFIPXVFZSA-N 426.520 4.650 0 1 IJAF COc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2ccc(Cl)cc2)cc1 72141067 NTVJNJGMTAPQFB-UHFFFAOYSA-N 425.897 4.868 0 1 IJAF CN(CCc1ccccc1)C[C@H](O)COc1ccc(F)cc1C(=O)CCc1ccccc1 73196919 ZVYJUQGXDYSYFB-DEOSSOPVSA-N 435.539 4.555 0 1 IJAF Cc1ccc(CNc2ncnc3c2nc(-c2cccs2)n3CCN2CCCCC2)cc1 82179274 FQZLVBRRCHXMTF-UHFFFAOYSA-N 432.597 4.961 0 1 IJAF Cc1ccc(Cl)c(NC(=O)CSc2nnc(CNc3c(C)cccc3C)n2C)c1 95589887 JRWXGTWLEIWCED-UHFFFAOYSA-N 429.977 4.737 0 1 IJAF Cc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccs2)cc1 95598559 FFGNSDLRKCYDGD-HDICACEKSA-N 441.622 4.711 0 1 IJAF COc1ccc(-c2nc3n(n2)[C@@H](c2ccc4c(c2)OCO4)C2=C(O)CC(C)(C)CC2=N3)cc1 103541979 LJPCBMHSJRNPFM-QFIPXVFZSA-N 444.491 4.990 0 1 IJAF C[C@H]1[C@@H](c2ccccc2)CCCN1C(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1 146308825 YLUVLAGMBQLRKW-PXNSSMCTSA-N 441.522 4.734 0 1 IJAF CCCCCCS(=O)(=O)Nc1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1 212116847 ULAJHLQZJWASHC-UHFFFAOYSA-N 428.533 4.854 0 1 IJAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)C[C@H](O)[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]1[C@H]2C 255243101 NCLLSOCDVMFDSK-YPSIKTHESA-N 432.645 4.765 0 1 IJAF CN(C)CCOc1ccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)cc1F 473154694 KKOZAGNUIJXNRZ-UHFFFAOYSA-N 448.502 4.536 0 1 IJAF COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(-c3ccc(OC(F)F)cc3)nc2c1 587131002 VHOIJIHHUMDRSR-UHFFFAOYSA-N 445.447 4.641 0 1 IJAF CN(C(=O)OC(C)(C)C)[C@@H](c1ccccc1)c1nc2c(F)cnc(Br)c2[nH]1 587189555 CPLMUKCEPPWUFT-HNNXBMFYSA-N 435.297 4.816 0 1 IJAF C[C@@]1(c2cc(F)nc(N3CCCC3)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587330948 GJZVOUJHUATBMP-ZCYQVOJMSA-N 436.458 4.940 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)N(CC3CCC3)c3ccccc32)[C@H]1c1ccc(F)cc1 587334700 FVPIKPJSNRXASU-IGKIAQTJSA-N 443.474 4.932 0 1 IJAF O=C1c2ccccc2[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(O)ccc21 587607331 HYQVCDILHLJFMS-KCWPFWIISA-N 436.419 4.548 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3ccc(N)c(Br)c32)N1 587684302 PHABVEOUCBLWRN-DYBLOJMWSA-N 440.154 4.657 0 1 IJAF Cc1c([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)nnn1-c1ccc(Cl)cc1 587694019 GAMFKUQDDWRTHR-GIPWTMENSA-N 449.755 4.928 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)N(CC1CCC1)c1ccccc12 587770117 PDRRGCBWXNUCFK-WHEQGISXSA-N 429.333 4.513 0 1 IJAF COc1cc(C[C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OC 587804082 AOTBYFHDLQTLOJ-GTJPDFRWSA-N 438.337 4.606 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2sc(N3CCCC3)nc2Cl)N1 587850759 FMGXFFGSAYQNOE-OTYXRUKQSA-N 430.774 4.922 0 1 IJAF CS(=O)(=O)Nc1ccc(-c2csc(-c3ccc(C(N)=S)c4ccccc34)n2)cc1 587924245 OEAJABJZTICEHB-UHFFFAOYSA-N 439.587 4.636 0 1 IJAF COc1ccccc1[C@@]1(C)C[C@H]1c1nc2c(I)cnc(Cl)c2[nH]1 587932682 YCNGRFFIXYWYQB-DYZYQPBXSA-N 439.684 4.670 0 1 IJAF O=C1NC(=O)[C@@H](Cc2ccc(OCc3nc4ccccc4n3Cc3ccccc3)cc2)S1 653706019 OGJMMQPQOZOCQR-JOCHJYFZSA-N 443.528 4.558 0 1 IJAF Cc1ccc(C)c(Oc2cccc(Cl)c2[C@H]2N[C@H](C(=O)O)Cc3c2nn(C)c3C)c1C 962703431 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CC(=O)C[C@@H]1CC(=O)CCCC(C)=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@]32C1=O 2356592658 FHPZVDQGQMHWTQ-AKQOSPTBSA-N 441.612 4.600 0 1 IJAF COc1cc(/C=C/C(=O)Oc2ccc(NC(C)=O)cc2)ccc1C(=O)OCc1ccccc1 1618787 BQLNPVBRBGENOF-OQLLNIDSSA-N 445.471 4.629 0 1 IJAF CCCCCCC1=NO[C@H](c2cccc3ccccc23)[C@@H]1C(=O)NCCCN1CCCC1=O 4214856 MNTHNVQRTHNREB-CLJLJLNGSA-N 449.595 4.982 0 1 IJAF Oc1cccc(/C=C/CN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c1 22939398 FTYZLCRFCPEXDW-CSKARUKUSA-N 428.576 4.829 0 1 IJAF CCCN1CCc2cc3oc(=O)n(C)c3cc2[C@H]1c1cccc(OC(=O)c2ccccc2)c1 45350605 FJOZJJCQRQWGHS-RUZDIDTESA-N 442.515 4.708 0 1 IJAF COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)CC(C)(C)O3)C2CCCC2)cc1OC 73164739 CRDOBJXZSHDUKG-UHFFFAOYSA-N 445.581 4.551 0 1 IJAF COCCCNC(=O)c1cnc(N[C@@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)nc1-c1cccc(C)c1 82216717 VSIMZRSKSZXNAD-OZROYSPXSA-N 436.600 4.701 0 1 IJAF COC(=O)C(C)(C)[C@H](c1ccc(Nc2ccc(Br)nc2)cc1)n1ccnc1 95563912 JQSWLMPVRLFMRL-SFHVURJKSA-N 429.318 4.573 0 1 IJAF 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440.496 4.851 0 1 IJAF COCc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccccc2)cc1 169695647 DADQYROIESRPBD-RPBOFIJWSA-N 441.527 4.998 0 1 IJAF O=C(O)c1cc2nc(-c3cc(Br)cnc3NCc3ccccc3)[nH]c2cc1F 586999986 IDSAECCRYMPPMJ-UHFFFAOYSA-N 441.260 4.837 0 1 IJAF CC(C)(C)OC(=O)NCc1nc(-c2nc3cc(Br)cc(F)c3[nH]2)cs1 587014565 SWFTULODHUSAAP-UHFFFAOYSA-N 427.299 4.613 0 1 IJAF CC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccc(Cl)cc1)c1nc2cc(N)c(N)cc2[nH]1 587073915 QNVCXLCOMANILW-QHCPKHFHSA-N 441.963 4.850 0 1 IJAF COc1ccc(-c2nnc(-c3ccc4nc(-c5cc(OC)cc(C)c5N)[nH]c4c3)o2)cc1 587249234 KQJXMXXUSOHKMB-UHFFFAOYSA-N 427.464 4.855 0 1 IJAF Cc1nc(C(=O)O)c([C@@]2(c3cccs3)CC(=O)c3ccc4c(c3O2)CCCC4)s1 587535246 JPBVWJPOABYTQU-QFIPXVFZSA-N 425.531 4.999 0 1 IJAF CCOC(=O)CCC(=O)c1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587593410 CPCZGQNRNUPEJX-ZEQKJWHPSA-N 446.455 4.621 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCNc3ccc(Br)cc32)N1 587682868 MAAMOMLWQOAEFA-MLCYQJTMSA-N 440.154 4.944 0 1 IJAF 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4.680 0 1 IJAF COc1cc(OCCCC(=O)O)cc(OC)c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587521019 HJZOHNSIMJRCGT-QFIPXVFZSA-N 440.492 4.533 0 1 IJAF CN1CCC(N(C)c2ccccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587580013 AZPPQUUXRPNUDZ-SHQCIBLASA-N 444.531 4.626 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(Cc3ccc(Br)cc3C2)N1 587678682 CRMLPQPDQIPISX-MLCYQJTMSA-N 425.139 4.879 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCOc3cc(Br)ccc32)N1 587684805 POVRSNBDMXIYEQ-MLCYQJTMSA-N 441.138 4.911 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](Cc2ccc(Cl)c(Cl)c2)(C(=O)O)N1 587692217 GAFBOPYGLKLLHV-YYSFKGJASA-N 447.131 4.952 0 1 IJAF C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587770235 RORJWDBKTKQBQR-RDXCRGQUSA-N 427.358 4.595 0 1 IJAF CCOc1cc(C(=O)n2nc(-c3cccc(F)c3)cc2OCC)cc(OCC)c1OCC 587870302 DSMWLRMZVZBKBI-UHFFFAOYSA-N 442.487 4.973 0 1 IJAF COC1=CN(c2ccc(F)cc2)C(CO)=C[C@@]12NCCc1cc(-c3ccccc3)ccc12 962670455 QTABHYXSZRHGEG-MHZLTWQESA-N 428.507 4.718 0 1 IJAF Cc1cccc(C(=O)[C@H](C)[C@@]2(c3cccc(C)c3)NCCc3ccc(C(=O)N(C)C)cc32)c1 962930012 JTIDJKOUPHINBG-LGGPFLRQSA-N 440.587 4.914 0 1 IJAF CN1C(=O)C[C@H]2CN[C@@](C)(c3cc(-c4cccc(C(F)(F)F)c4)no3)c3cccc1c32 963020279 FBDYCKNVSRZNID-RCDICMHDSA-N 427.426 4.677 0 1 IJAF CN1CCc2c(Br)cccc2[C@H]1c1ccc(OCC(=O)OC(C)(C)C)cc1 963288469 BPQWDIZGKOXGCQ-OAQYLSRUSA-N 432.358 4.747 0 1 IJAF COc1ccnc(Cl)c1[C@@H]1c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963856301 WVHSJPYGKYJOFE-QRWLVFNGSA-N 446.931 4.778 0 1 IJAF Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1[C@H]1CC=C[C@H](C(C)C)O1 1772629907 YURCDKJFCMWBJY-RTBURBONSA-N 442.560 4.591 0 1 IJAF CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C[C@H](C)N[C@@H]2C 1857589042 CJUAZYWETNULHS-UONOGXRCSA-N 428.627 4.947 0 1 IJAF Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1ccnc(N2CCN(C)CC2)n1 1857647151 XKNKWCATQGWBJF-UHFFFAOYSA-N 427.577 4.994 0 1 IJAF C[C@H]1[C@@H](OC(=O)NCc2ccc(C(F)(F)F)cc2)CC[C@@]23CCCN2C(=O)CCC[C@@H]13 205711684 RMLAVUXSLZCDIT-JHGBEIFQSA-N 438.490 4.891 0 3 IJAF NC(=O)[C@H](Nc1ccc(Cl)cc1)c1cc2cc(Br)ccc2nc1Cl 1660631 BUWSJBWYFOANLT-OAHLLOKOSA-N 425.113 4.943 0 1 IJAF CN(C(=O)[C@H](NC(=O)OCc1ccccc1)c1ccccc1)[C@@H]1CCCC[C@H]1N1CCCC1 6010255 SHOSXOJPKBDSIE-UBFVSLLYSA-N 449.595 4.520 0 1 IJAF CN(CCN1CCC(c2noc3cc(F)ccc23)CC1)C(=O)c1nsc2ccccc12 13737884 HWKDDIYQGMIJRT-UHFFFAOYSA-N 438.528 4.528 0 1 IJAF O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-c3cnco3)n2)CC1 13782357 NXAGLLLVGMCGGH-UHFFFAOYSA-N 445.350 4.685 0 1 IJAF Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)c3)cc12 14961724 XVMKVOQYCQRNAX-IBGZPJMESA-N 426.442 4.901 0 1 IJAF CC(C)c1ccc([C@H](c2ccc(O)cc2)c2ccc(C(C)C)cc(=O)c2O)c(=O)c(O)c1 28220825 OOMDZABCMITGCR-UHFFFAOYSA-N 432.516 4.951 0 1 IJAF COc1cccc(CN2CCC[C@@H]2[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c1 28564726 FSGXGDDEFDQJGN-KAYWLYCHSA-N 432.608 4.785 0 1 IJAF O=C1c2ccccc2CCN1CCCCCN1CCN(c2cccc3sccc23)CC1 39830062 GNAVDNPHMGSLMD-UHFFFAOYSA-N 433.621 4.892 0 1 IJAF CC[C@@H]1CN(C(=O)c2cc3ccccc3o2)CC(=O)N1Cc1cccc(C(F)(F)F)c1 43023060 NGFKCWKFEQBOMP-GOSISDBHSA-N 430.426 4.715 0 1 IJAF Cn1c(CN2CC[C@H](N3CCc4cc(NC(=O)c5ccco5)ccc43)C2)cc2ccccc21 45167231 BERNZOZGDQOWGZ-QFIPXVFZSA-N 440.547 4.661 0 1 IJAF O=C(O)c1ccc(NC(=O)c2nc3ccccc3nc2Oc2ccc(F)cc2Cl)cn1 143190884 LPSLNGGLIOPINZ-UHFFFAOYSA-N 438.802 4.560 0 1 IJAF CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@]3(C)C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(O)[C@@H]3CC[C@@]21C 255212076 GICGORUSJDCUAC-MFDFQZJOSA-N 436.677 4.669 0 1 IJAF CSc1sc(-c2nc3ccc([C@@H](N)N=O)cc3[nH]2)c(Cl)c1S(=O)(=O)C(C)C 586919837 IDFDSNPIQSRRGK-AWEZNQCLSA-N 444.991 4.573 0 1 IJAF CC(C)S(=O)(=O)Nc1ccc(-c2nc3c(Br)cc(Cl)cc3[nH]2)cc1 586948357 NYYAPTBKMARLPM-UHFFFAOYSA-N 428.739 4.796 0 1 IJAF Cn1cc(-c2ncc(-c3nc4cc(C(F)(F)F)cc(Br)c4[nH]3)s2)cn1 587022366 YKLFOKCMHYNFFZ-UHFFFAOYSA-N 428.237 4.868 0 1 IJAF CCC[C@@H](NC(=O)c1cc2ccccc2s1)c1nc2ccc(CN3CCOCC3)cc2[nH]1 587034793 LRZLBDINOMBWIQ-HXUWFJFHSA-N 448.592 4.881 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc2nc(Cc3ccc(-c4ccccc4)c(F)c3)[nH]c2c1 587144785 ADKUVSOKLALLCR-UHFFFAOYSA-N 437.540 4.990 0 1 IJAF COC(=O)c1ccc(COc2ccc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2)cc1 587442153 IODZRXBOZOIZJP-BWKNWUBXSA-N 430.456 4.550 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1cccc3[nH]nc(I)c13)CC2=O 587469296 MYOMSVRNHVWNDG-MRXNPFEDSA-N 448.260 4.532 0 1 IJAF C[C@]1(c2cc(Br)ccc2N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587539818 KAXXMFBTPSXCAM-WIYYLYMNSA-N 426.266 4.614 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(C(=O)O)c1c(Cl)ccc(F)c1Cl 587557459 RWOZWCNOPXSMBP-HRAATJIYSA-N 449.217 4.780 0 1 IJAF CC(C)(C)OC(=O)NC1CCC2(CC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587579813 QOCDEPPBMVFIBO-ZEVUCKTBSA-N 425.481 4.560 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(C(=O)O)cc2)(C(F)(F)F)N1 587709436 MRAMJSSAFKTNKT-XLFHBGCDSA-N 432.211 4.627 0 1 IJAF CC(=O)[C@]1(c2cccc(C(F)(F)F)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587710664 HADDRRHQOGHOQA-XTZNXHDOSA-N 430.239 4.974 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@H]2CCN(C(=O)OC(C)(C)C)C2)N1 587775235 RPDOSNUUKHJSDL-TVSHIAKJSA-N 427.358 4.595 0 1 IJAF COc1cc(OC)c2cc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cnc2c1 587779662 VJKQUXRNQKKWLQ-MQJDWESPSA-N 431.305 4.777 0 1 IJAF CC(C)CS(=O)(=O)c1cccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587852231 YZJNIEJOUZRYHR-RNODOKPDSA-N 440.378 4.642 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccc(C(=O)OC(C)(C)C)nc1 587862551 RKBYLHBMELZQNK-UHFFFAOYSA-N 447.413 4.616 0 1 IJAF C[C@@]1(c2cc(Cl)nc(Cl)c2N)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962628768 BJKKHIIZYDNQLG-UUOWRZLLSA-N 439.390 4.981 0 1 IJAF CC(=O)Oc1ccccc1[C@]1(c2cccc(C)c2)NCC(C)(C)c2cc3c(cc21)OCO3 963390038 DXDLHVUDJXHWGY-MHZLTWQESA-N 429.516 4.822 0 1 IJAF CCOC(=O)c1ccccc1[C@]1(c2ccccc2)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963635412 MSKMBRZIOLJVFG-MYUZEXMDSA-N 431.532 4.707 0 1 IJAF CC[C@H]1c2ccccc2CCN1C[C@@H](O)COc1cccc(-c2ccc3ncn(C)c3c2)c1 1772582821 IFUBQSXECPBBIS-KCWPFWIISA-N 441.575 4.989 0 1 IJAF O=C(O)COC[C@H]1CC[C@H](CNC(=O)N(c2ccccc2)c2ccc(F)c(F)c2)CC1 1772634327 OQUIVMBUDKHEOP-QAQDUYKDSA-N 432.467 4.720 0 1 IJAF COc1ccc(Br)cc1S(=O)(=O)Nc1cc(-c2ccccc2)ccc1O 1857545302 LSOYIZUYLCYRNG-UHFFFAOYSA-N 434.311 4.631 0 1 IJAF CC(C)(C)OC(=O)N1CCC(CCCCCOc2ccc(S(C)(=O)=O)cc2)CC1 1857759914 KXIGVZZUXSZDRL-UHFFFAOYSA-N 425.591 4.676 0 1 IJAF C/C=C/C(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)c1C 1857768183 KCQKKSLAELJQFN-YERXGYGTSA-N 445.563 4.633 0 1 IJAF CO[C@@H]1CC(=O)[C@@H]2[C@H]3[C@H]4CC[C@]56CC[C@H](Cc7ccccc7)[C@H]5C=CC[C@@](C4)([C@]12O)[C@@]36C 2356321471 RBCUVPYCRKFFEP-BUSJNCPISA-N 432.604 4.973 0 1 IJAF CC(=O)c1c(C)cc2ccc(-c3ccc4c(c3O)[C@H](O)[C@H](C(C)=O)C(C)=C4)c(O)c2c1O 2356648076 NHTFVOKKQWBTNP-UQBPGWFLSA-N 432.472 4.790 0 1 IJAF CC[C@H](C)C(=O)O[C@@H]1c2cc3ccc(=O)oc3cc2O[C@@H]1C(C)(C)OC(=O)[C@H](C)CC 2356755207 PZRSXSTVIDCSKN-HLNGLMCHSA-N 430.497 4.552 0 1 IJAF COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC4=CC=C[CH]N4)C=C3C)o2)cc1 2356845713 FLIDZOUSEDRTNP-FUDKSRODSA-N 433.576 4.894 0 1 IJAF O=C(CN1c2ccccc2S(=O)(=O)c2ccccc21)Nc1cccc(C(F)(F)F)c1 8605346 GIXPBCIFCHCKBU-UHFFFAOYSA-N 432.423 4.628 0 1 IJAF aggregator O=C(O)CCCOc1ccc(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)c(Cl)c1 12504446 FYQVFMLCZJZZEM-UHFFFAOYSA-N 445.686 4.852 0 1 IJAF in-vivo CCNCc1cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2c1CC 14954082 XLQRPZAGFWJWJE-UHFFFAOYSA-N 425.540 4.543 0 1 IJAF CN(C)C(=O)c1cc(-c2ccccc2)c(O)c(-c2cc3cc(C(=N)N)c(Cl)cc3[nH]2)c1 14955469 FIKPJJWWHHKTHI-UHFFFAOYSA-N 432.911 4.847 0 1 IJAF O=C(O)c1ccccc1C(=O)Nc1ccc(Cn2ccnc2CCc2ccccc2)cc1 28762103 SKYXQDULXNHFDH-UHFFFAOYSA-N 425.488 4.667 0 1 IJAF Cc1c(Cl)cccc1S(=O)(=O)NCc1cccn2c(C3CCCCCC3)nnc12 34808870 AXDAKXIGOPZSCM-UHFFFAOYSA-N 432.977 4.607 0 1 IJAF CCCCC(=O)N(Cc1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1 36507426 IZGCGLHLJMRCAN-XMMPIXPASA-N 426.557 4.997 0 1 IJAF biogenic CCc1ccc(Oc2ccc(Cn3c(=O)oc4ccc(OCC(=O)OC)cc43)cc2)cc1 40422868 DEDLDPWKZAWHDU-UHFFFAOYSA-N 433.460 4.549 0 1 IJAF Cn1nccc1-c1cc(NC(=O)Nc2ccc(F)cc2)ccc1OCCN1CCCCC1 45254099 JXWCBDFSEZOCCW-UHFFFAOYSA-N 437.519 4.735 0 1 IJAF CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc(O)c(Br)c1 72110232 QQKBWCGBYVCTHF-INIZCTEOSA-N 432.343 4.803 0 1 IJAF COc1ccc2cc1Nc1nc(ncc1Cl)Nc1ccc(N3CCOCC3)c(c1)CC2 73390240 OUEYLOVIVHJKFV-UHFFFAOYSA-N 437.931 4.561 0 1 IJAF COc1ccc(-c2ccncc2)cc1NC(=O)[C@H](Cc1ccccc1)NCc1cscn1 84672086 JPBHIEUPWCNYJD-QHCPKHFHSA-N 444.560 4.553 0 1 IJAF CN1Cc2cc(Cl)ccc2-n2c(nnc2N2CCC3(CC2)SCc2ccccc23)C1 139040779 NYVBKFPUZISLLM-UHFFFAOYSA-N 438.000 4.609 0 1 IJAF NC(=S)N1N=C(Nc2nc(-c3ccc(Cl)cc3)c[nH]2)C[C@@H]1c1ccc(Cl)cc1 169350078 FJRHXYGLIWSJKM-MRXNPFEDSA-N 431.352 4.800 0 1 IJAF COCc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1 169695910 NMGZEVLLASUZIY-XZOQPEGZSA-N 431.488 4.591 0 1 IJAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)CC4CCCC4)[C@H]3C3CCCCC3)cc2)no1 169696178 RPQZEADKFQYLGF-XZOQPEGZSA-N 449.551 4.675 0 1 IJAF C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)Cc3sc(NC(=O)NCc4ccccc4)nc3[C@H](C)[C@@H]21 261104000 HAYLXMJXGUPQAZ-XVMCEZIRSA-N 439.581 4.718 0 1 IJAF COc1ccc(-c2nnc(-c3ccc4nc(/C=C5\OC(=O)c6ccccc65)[nH]c4c3)o2)cc1 586906345 LGFGIIWTOIMOJV-BKUYFWCQSA-N 436.427 4.957 0 1 IJAF Brc1cccc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c12 587018602 JOCGFOIYKWDHTK-UHFFFAOYSA-N 428.311 4.811 0 1 IJAF Cc1nc2[nH]c(Cc3csc(NC(=O)Nc4ccccc4)n3)nc2cc1Br 587019430 MDOXBLHUXLDZEV-UHFFFAOYSA-N 443.330 4.720 0 1 IJAF CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 587194876 ZCSRNOYADJANDJ-LLVKDONJSA-N 436.862 4.632 0 1 IJAF COc1ccc([C@]2(/C=C\N(C)C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587337465 OGGUBMKHVWOJKZ-JVNXRVMGSA-N 433.479 4.870 0 1 IJAF COCCc1nc(C)c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)s1 587373945 JRNOGEZJBDLNRB-NZQKXSOJSA-N 427.497 4.759 0 1 IJAF COC(=O)[C@@H](Oc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OC)c1ccccc1 587400383 NGPJLRMHZURHCS-UPVQGACJSA-N 447.487 4.585 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1ccc(Br)cc1N1CCCCC1)[C@@H](C2)C3=O 587411109 BQKKDEDZVQIPIK-HTAPYJJXSA-N 428.326 4.937 0 1 IJAF C[C@]1(c2ccc(-n3cncn3)cc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587545835 PQCJEJYWGYORIT-NFBKMPQASA-N 433.851 4.503 0 1 IJAF Cc1ccc2c(c1N)C(=O)c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576554 HLBQBPYCQLHVOM-NEKDWFFYSA-N 449.462 4.733 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CCc1ccccc1)[C@@H]1CCCNC1 587591993 FSKXQSDXDUIGQT-MHLNXUHPSA-N 429.516 4.725 0 1 IJAF C[C@@H]1N(C(=O)OC(C)(C)C)CCC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587594639 NGMOTDJRQHWOSX-QJQUAVMFSA-N 425.481 4.512 0 1 IJAF O=C(O)c1cccc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587606363 DVWMSOZGPJFHDD-HOFKKMOUSA-N 438.435 4.996 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(Br)c(N)c2)N1 587675301 AVQPHNULDPKSLP-XLFHBGCDSA-N 428.143 4.731 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(Br)=COc1ccccc12 587683335 OPJGPBIVFZQLRE-MLCYQJTMSA-N 439.122 4.995 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H]2CCN(C(=O)OCc3ccccc3)C2)N1 587762945 VOLZVSXDLLNDLZ-FNXXIHLHSA-N 447.348 4.822 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@H]2CCN(C(=O)OC(C)(C)C)C2)N1 587763508 ZSBUVJJWBXVSHS-WVSMJXTDSA-N 427.358 4.595 0 1 IJAF COc1cccc2c3c(cnc12)CCN[C@]3(c1cccc(OC(C)=O)c1)c1cccs1 963059210 SWCKBFCOGOUDJQ-RUZDIDTESA-N 430.529 4.668 0 1 IJAF COc1cc([C@@H]2Oc3cc(C)c(C)cc3[C@]3(NCCc4cccc(Cl)c43)C2=O)ccc1O 963391216 QHBJQYKDVIUEAS-AZGAKELHSA-N 449.934 4.763 0 1 IJAF NCCCc1nnc(CCc2c[nH]c3ccccc23)n1Cc1ccc(Cl)c(Cl)c1 1857546371 PWJSKTQJUATASZ-UHFFFAOYSA-N 428.367 4.791 0 1 IJAF O=C(Nc1nc2ccc(Cl)cc2s1)NN1C(=O)CS[C@@H]1c1ccccc1Cl 1857561138 JYDVKTXMSKUOBP-OAHLLOKOSA-N 439.349 4.914 0 1 IJAF CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CCNC(N)=S)c4ccccc43)CC2)CC1 1857566055 SDNMVMVANFPUFO-TYKWCNGQSA-N 426.674 4.869 0 1 IJAF CC(C)[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356441849 GRFJVVZMRWJVBX-NNWMUNRZSA-N 446.672 4.755 0 1 IJAF CC(C)(Oc1ccccc1F)[C@@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27750110 NJWKDECCDCFCCL-VQLHPMEFSA-N 429.488 4.920 0 1 IJAF Nc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)cnc2ccnn12 40835188 GXDRFZPZFZKPSR-UHFFFAOYSA-N 430.365 4.780 0 1 IJAF Cc1cc(N[C@@H](CC(C)C)C(=O)NCCOc2ccccc2)nc(Nc2ccccc2)n1 45190260 LZEFNFKWOYHSEB-QFIPXVFZSA-N 433.556 4.550 0 1 IJAF Nc1c(Cl)cc([C@H](O)CNCCCCCCOCCC=C2CCOCC2)cc1Cl 45201937 ZYMNISVPZWFDJY-OAQYLSRUSA-N 445.431 4.903 0 1 IJAF COc1ccc2cc3[n+](cc2c1OCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2 45371334 BTWWJBNJLCMOGS-UHFFFAOYSA-N 442.491 4.546 0 1 IJAF in-vivo CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccccc2Cl)[nH]1 45484256 JAZNFFSWTRMVTO-NRFANRHFSA-N 445.007 4.769 0 1 IJAF COc1cccc2c(C(=O)N3C[C@]4(C)CSCN4C[C@@H]3C)cn(CC3CCCCC3)c12 64539460 JXOFPSXKGPKZBB-AVRWGWEMSA-N 441.641 4.840 0 1 IJAF CCCc1cc(=O)oc2c(C(=O)N3CCC(Cc4ccccc4)CC3)c(OC)cc(OC)c12 70463288 CVQJFEQGENJHJV-UHFFFAOYSA-N 449.547 4.858 0 1 IJAF O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)c2ccccc12 84616928 XROOGLRGUIMBEK-UHFFFAOYSA-N 444.874 4.999 0 1 IJAF CC(C)[C@@H](NC(=O)NCCc1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1 95575191 DKCQJLZFCPQSPK-HSZRJFAPSA-N 442.003 4.613 0 1 IJAF Cc1ccc(OCc2nnc(NC(=S)NC(=O)c3ccc(Cl)cc3)s2)c(C)c1 103178357 NIMOZJWXJIVZKO-UHFFFAOYSA-N 432.958 4.514 0 1 IJAF CN(C[C@@]1(c2ccccc2)CC(=O)[C@@H](SCCc2ccccc2)C(=O)O1)c1ccccc1 169684734 JNJFNBMXLSUTRD-XNMGPUDCSA-N 445.584 4.879 0 1 IJAF CSc1ccc(N2C(=O)c3n[nH]c(C(C)(C)C)c3[C@@H]2c2ccccc2OCCO)cc1 169696778 MMXZDNSHYURFMJ-NRFANRHFSA-N 437.565 4.550 0 1 IJAF NC(=O)Nc1ccc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)cn1 204023093 MSJHCAPSVYANSQ-UHFFFAOYSA-N 447.502 4.857 0 1 IJAF CN1CCC(c2cc3c(-c4cccc(NCc5ccc6c(c5)OCO6)n4)ccnc3[nH]2)CC1 220226947 WZYMEKZRUAABBC-UHFFFAOYSA-N 441.535 4.775 0 1 IJAF O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc2c(c1)OCCCO2 261183138 WNHNGXYXODMDGD-UHFFFAOYSA-N 438.480 4.609 0 1 IJAF COc1ccc(COc2cccc(OCCOc3ccc4[nH]cc(CC(=O)O)c4c3)c2)cc1 473083937 PNPRZPKMQAEXBT-UHFFFAOYSA-N 447.487 4.840 0 1 IJAF O=C(O)c1cc(Br)cc2nc(-c3nc(Br)ccc3Cl)[nH]c12 587005263 QEWADDCTBQVMTA-UHFFFAOYSA-N 431.471 4.502 0 1 IJAF CCC[C@H](NC(=O)c1cc2ccccc2s1)c1nc2nc(Br)c[nH]c-2n1 587034547 OQXOCRSCSKQTNC-NSHDSACASA-N 430.331 4.553 0 1 IJAF CC[C@@H]1CCc2c(sc3nc(-c4ccc(-c5nc6c(O)nncc6[nH]5)cc4)nc(O)c23)C1 587037267 CGXDXJCGLXBVGP-LLVKDONJSA-N 444.520 4.618 0 1 IJAF CCOC(=O)Cc1ccc2[nH]c(-c3noc(C)c3COc3ccccc3Cl)nc2c1 587063347 KTRPLLCUQSTIPX-UHFFFAOYSA-N 425.872 4.864 0 1 IJAF Nc1ncc(-c2cccc(-c3nc4c(Br)ccc(Br)c4[nH]3)c2)cn1 587254025 FUFWPKZSMWMIPT-UHFFFAOYSA-N 445.118 4.794 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1COc1cccc(Br)c1 587542208 XSSUAOFNCPALEK-RBUKOAKNSA-N 427.250 4.564 0 1 IJAF CC[C@]12CC[C@@H]3[C@H](CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@@]43C)[C@H]1CC[C@]2(C)O 587560104 AYDWVISGFRJJON-KQRNMWOJSA-N 435.568 4.759 0 1 IJAF CCOC(=O)[C@@]1(c2ccc3c(c2)CCCC3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587597850 SEZYROGFYLELFN-KCWPFWIISA-N 444.483 4.691 0 1 IJAF CS(=O)(=O)c1ccc2[nH]c(C(F)F)c(C(=O)c3ccc(Br)cc3)c2c1 587649314 HDNHFZIUPALESZ-UHFFFAOYSA-N 428.254 4.503 0 1 IJAF CC(=O)n1cc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(C)cnc21 587756719 LSPMOGPTMVRZHF-GTJPDFRWSA-N 430.321 4.704 0 1 IJAF CCOC(=O)CCC(=O)c1cccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587798976 QOQYWZWSRWTHQD-WHEQGISXSA-N 448.332 4.738 0 1 IJAF COc1ccc([C@@]2(CCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)c1 587811951 YAVGXJCOBZBUPY-YEJXKQKISA-N 436.321 4.548 0 1 IJAF Cc1ccc2c(c1)OC=C(/C=C/C(=O)O)[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587837656 JSAKHJGMZBKNRW-RIZJKRPFSA-N 444.300 4.592 0 1 IJAF CCc1cc(-n2nc(-c3ccccc3C(F)(F)F)cc2OC)nc(-c2ccccn2)n1 587863415 ZWRARZRYTLNWAV-UHFFFAOYSA-N 425.414 4.981 0 1 IJAF COC(=O)c1ccc(Oc2ccc3nc(-c4c(OC)ccc(OC)c4OC)[nH]c3c2)cc1 587926539 IFEBULHLFUULSQ-UHFFFAOYSA-N 434.448 4.835 0 1 IJAF CC(=O)[C@@H](Cc1cnc(Cl)s1)[C@]1(C)NC2(CC2)Cc2ccc(Br)cc21 961325797 PTCVXGAYZFLCQI-QAPCUYQASA-N 439.806 4.900 0 1 IJAF COc1ccc([C@@H]2Oc3ccc(C)cc3[C@@]3(NCCc4c3sc(C)c4C)C2=O)c(OC)c1 963012976 RWGDANQEJPDDRU-JYFHCDHNSA-N 449.572 4.783 0 1 IJAF O=C(O)CCCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccc(Cl)cc1 1772613563 XHOHYOGYZFLIRE-UHFFFAOYSA-N 445.846 4.958 0 1 IJAF COc1c(C)c(OC(C)=O)c(I)c2c1CC[C@H](c1ccccc1)O2 2356284421 ZZCKHTCZYKQTPW-OAHLLOKOSA-N 438.261 4.600 0 1 IJAF CC(C)CC[C@H](O)[C@H](C)[C@@H]1CC[C@H]([C@@H]2CC=C3C[C@H](O)CC[C@@]3(C)C2=O)[C@@]1(C)CCO 2356456189 UKIITENPLDPEOU-LCVAHRBOSA-N 434.661 4.901 0 1 IJAF CC(C)C=CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC(=O)[C@]4(C)[C@H]3CC[C@@]21C 2356785659 ALXNXYWEOUSLIS-IAFZCTMFSA-N 432.645 4.509 0 1 IJAF O=C1N[C@@H](Cc2ccccc2)c2nc3ccc(Cl)cc3c(=O)n2-c2cc(Cl)ccc21 36389173 VJHWAKMQVGHVDD-IBGZPJMESA-N 436.298 4.720 0 3 IJAF CCCCc1nc(-c2cnccn2)cn1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 1543148 HSZKOTDGDKPKSS-UHFFFAOYSA-N 436.523 4.578 0 1 IJAF CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O 13507456 ZQTAMPRZFOOEEP-KKFOGOCZSA-N 434.510 4.813 0 1 IJAF endogenous,in-man CNCCc1ccc2c(c1)[C@H]1CC(C)=C[C@@H](c3cc(CCNC)ccc3O)[C@H]1C(C)(C)O2 14416235 JVNCWBAYGWGJRV-CLCZQPDDSA-N 434.624 4.921 0 1 IJAF biogenic COc1ccc(C2CCN(CCCCNC(=O)/C=C/c3cc(F)c(F)c(F)c3)CC2)cc1 28957571 QYJDCQSFLKLISQ-RUDMXATFSA-N 446.513 4.902 0 1 IJAF COc1c(NC(=O)C2CCCCC2)c(OCCN2CCCCC2)c(OC)c2occc12 29406681 UCIRZDBOOMZTOC-UHFFFAOYSA-N 430.545 4.834 0 1 IJAF Cc1ccc(-c2nc(CCC(=O)c3ccc(C[C@H]4SC(=O)NC4=O)s3)c(C)o2)cc1 29485114 XPNNEAZUFGWQQM-LJQANCHMSA-N 440.546 4.730 0 1 IJAF Cc1ccc(F)c(C)c1Oc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1 72183558 DLUGZHBBRDGBME-UHFFFAOYSA-N 444.510 4.619 0 1 IJAF FC(F)(F)c1cccc(CNc2ncnc3c2nc(C2CC2)n3CCc2ccccn2)c1 82179045 SCVTVFLMQLYIEE-UHFFFAOYSA-N 438.457 4.972 0 1 IJAF CCCCc1nn(CCC)c(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c1C(=O)O 103187520 QCIJGFAGJSSBLV-UHFFFAOYSA-N 444.539 4.772 0 1 IJAF CCn1cc(-c2cc(OCCCC(=O)O)cc3c2-c2ccccc2[C@@]3(O)C(F)(F)F)cn1 144888296 YPXYOXCHTCVODG-QFIPXVFZSA-N 446.425 4.592 0 1 IJAF Cc1cc(Nc2ccc(-c3cc4cc(Nc5cc(C)nc(N)n5)ccc4o3)cc2)nc(N)n1 169315971 CFFXYHGENCWRHY-UHFFFAOYSA-N 438.495 4.948 0 1 IJAF Cc1nc(N[C@@H](C)c2cncc(-c3cnc(N)nc3)c2)cc(-c2ccc(Cl)c(F)c2)n1 205827248 DPBYWAMRXKFIHY-LBPRGKRZSA-N 435.894 4.852 0 1 IJAF Cc1ccc(C)c(C(=O)c2ccccc2-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c1 586882504 WJEZQQZMIGXIAL-UHFFFAOYSA-N 425.532 4.910 0 1 IJAF Cc1cc(Br)c2[nH]c(Cc3csc(NC(=O)c4cccc(O)c4)n3)nc2c1 587019064 FCVYMONXERNRRS-UHFFFAOYSA-N 443.326 4.639 0 1 IJAF Nc1ncc(Cl)nc1-c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 587086397 ITROUMCLPDIESV-UHFFFAOYSA-N 430.693 4.597 0 1 IJAF CCOC(=O)[C@@H]1Cc2c(nc(C)n2C)-c2nc3c(C)ccc4c3c(c21)-c1ccccc1C4=O 587097802 KRSKBZKVFDGTKI-GOSISDBHSA-N 437.499 4.666 0 1 IJAF NS(=O)(=O)c1cccc2[nH]c(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)nc12 587112392 MDSSYLPCLAYEOZ-UHFFFAOYSA-N 433.411 4.688 0 1 IJAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(SC(F)(F)F)cc2[nH]1 587204119 VDOWLQBCROEDFY-HNNXBMFYSA-N 439.415 4.617 0 1 IJAF O=C(O)CC[C@]1(c2ccc(F)cc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587329176 CYVSDCWNSXCCFE-LADGPHEKSA-N 442.389 4.929 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1c(C)nn(-c4ccccc4)c1N1CCCCC1)[C@@H](C2)C3=O 587429854 BIBXDLRCUWXSHN-CPJSRVTESA-N 429.520 4.668 0 1 IJAF COc1ccc(OC)c2sc(-n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)nc12 587661253 MOUXVPSRQQMKDU-UHFFFAOYSA-N 433.464 4.819 0 1 IJAF COc1cc(Br)cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587681222 RCSSFFLSNOHVGZ-XLFHBGCDSA-N 429.127 4.983 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc3ccc(Br)cn23)N1 587687700 ZSXVWVLEGHSRTP-XYZCENFISA-N 439.126 4.622 0 1 IJAF CCCN1C=C(C(=O)O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587769975 PBVVMMCWIOQSRF-DMZKTXOQSA-N 445.332 4.565 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)[C@@H]2C(=O)C(C)(C)C 587823289 OWYGGSMEUKYJJZ-CZCWKNBQSA-N 444.344 4.794 0 1 IJAF Cc1ccc2c(c1)OC=C(/C=C\C(=O)O)[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587837657 JSAKHJGMZBKNRW-TZMVYMEDSA-N 444.300 4.592 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C(=O)O)(c2cc(Cl)sc2Cl)N1 587841615 BOMTVRYMNYHEQX-NPMWZIQKSA-N 439.133 4.819 0 1 IJAF CCS(=O)(=O)c1c(Cl)cccc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587845527 BGSWDYQLUUAUAT-DYZYQPBXSA-N 446.769 4.659 0 1 IJAF COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(OC)cc1SC 587845617 NZLQAYMCVDIRCF-DGIBIBHMSA-N 426.351 4.951 0 1 IJAF COc1ccc2c(c1)OC(C)=C(c1ccccc1)[C@@]21N[C@H](C(=O)O)Cc2cc(F)ccc21 962916205 CDCLRGPYBWLQDX-NVQXNPDNSA-N 431.463 4.500 0 1 IJAF COc1cccc2c3c(cnc12)CCN[C@]31CCN(Cc2ccccc2)C[C@@H]1C(F)(F)F 963039103 TWWSGIWBPQWNOG-URXFXBBRSA-N 441.497 4.669 0 1 IJAF Cc1nn(C)cc1-c1nn(-c2ccccc2F)cc1[C@H]1c2ccc(F)cc2C[C@H]2CCCN21 963105116 IVGUPBHMXVBKQG-NIYFSFCBSA-N 445.517 4.969 0 1 IJAF COc1ccc2c(c1OC)[C@H](c1ccc([C@H]3C[C@@H]3C)o1)N(C(=O)c1ccccc1N)CC2 963138476 IXIYRSSNKDKASQ-RGUAHJAXSA-N 432.520 4.790 0 1 IJAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@](c2ccc(F)cc2)(c2ccco2)N1 963177435 IORBRGDGWYGFBL-FXAWDEMLSA-N 439.792 4.982 0 1 IJAF COc1cccc(C[C@]2(C3CC3)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c1 963181946 IEMMAUZRJOQTGW-TZIWHRDSSA-N 439.861 4.814 0 1 IJAF Cc1cc(=O)oc2cc(OCc3cc[n+](Cc4ccccc4Br)cc3)ccc12 1857537178 MXIWEACZSLWUNJ-UHFFFAOYSA-N 437.313 4.779 0 1 IJAF COc1ccc(NCc2csc(C3=CCN(C(=O)OC(C)(C)C)CC3)n2)c(OC)c1 1911585330 CSHQTNGOWXIKQI-UHFFFAOYSA-N 431.558 4.797 0 1 IJAF COc1ccc(-c2cnc3c(NC(C)=O)cc(-c4ccccc4CN(C)C)cn23)cc1OC 61897448 BVBJSXWQWVZVNC-UHFFFAOYSA-N 444.535 4.706 0 3 IJAF COc1ccc(CNC(=O)CCc2cn(Cc3ccccc3)c3ccccc23)c(OC)c1 2911993 RTWTWGWDHIAKJT-UHFFFAOYSA-N 428.532 4.956 0 1 IJAF CCCCOC1=C(C(=O)O)[C@H](c2ccc3c(c2)OCO3)Oc2ccc(OCCC)cc21 13473366 ZLCHITSMZOPRHP-QFIPXVFZSA-N 426.465 4.950 0 1 IJAF CC(C)(Oc1ccccc1F)[C@H]1OC[C@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27750129 NJWKDECCDCFCCL-JXPHEJSSSA-N 429.488 4.920 0 1 IJAF CCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(S(N)(=O)=O)cc1 27989448 FKGBFHLTSABMOL-UHFFFAOYSA-N 443.592 4.761 0 1 IJAF COc1ccc(C(=C/C=C/C(=O)NCCCOc2cccnc2)c2ccc(OC)cc2)cc1 29485080 WDOONJQSKBLQAF-FPYGCLRLSA-N 444.531 4.672 0 1 IJAF CC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O 33820595 BOUZMDJRRNOZRJ-CGJPJHFBSA-N 446.521 4.979 0 1 IJAF Cc1nc2c(C(F)(F)F)cccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1 40414052 OBUQQSWVYWHDKA-UHFFFAOYSA-N 431.458 4.578 0 1 IJAF O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 43016257 YZQWPJWDFKAQSN-OFNKIYASSA-N 439.519 4.730 0 1 IJAF COc1ccc([C@@H]2/C(=C/c3cccs3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 71318065 CKSGQZPGZSMUJH-PZNLSKEWSA-N 437.517 4.954 0 1 IJAF COc1ccc(Oc2nc(NCc3ccccc3F)nc(N3C[C@@H](C)C[C@H](C)C3)n2)cc1 82066033 IHXWALZKWWYJOW-IRXDYDNUSA-N 437.519 4.906 0 1 IJAF CCc1cccc([C@H](C)CC)c1/N=c1/cc2n(c(=O)n1C)CCc1cc(OC)c(OC)cc1-2 100786473 GYPJCTMOLPJZGD-DBDXMPDSSA-N 447.579 4.735 0 1 IJAF COc1ccc(-c2oc3c(CC(=O)O)c(OC)ccc3c(=O)c2-c2ccccc2)cc1OC 103263478 UAIFEIAWXVZWKN-UHFFFAOYSA-N 446.455 4.780 0 1 IJAF O=C(Nc1ccc(C2=CCN(C(=O)c3cscn3)CC2)cc1)N1Cc2ccccc2C1 166313594 BBXALLLQAPQPLB-UHFFFAOYSA-N 430.533 4.620 0 1 IJAF COCc1ccccc1[C@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1 169695917 CEUQNZWTQYQJKT-DQEYMECFSA-N 445.515 4.981 0 1 IJAF Cc1ccc(OCc2ccccc2)c([C@H](CCN2CCN(c3ccccn3)CC2)N=O)c1 169719716 KDJPVFHPPPNEAW-DEOSSOPVSA-N 430.552 4.989 0 1 IJAF CO[C@@]12C[C@H](C)CN[C@H]1[C@@H](C)[C@@]1(CC[C@@H]3C(=C1C)C[C@H]1[C@H]3CC=C3C[C@@H](O)CC[C@@]31C)O2 238755430 VOIJSYLMAYCNLY-RLMJRWISSA-N 441.656 4.976 0 1 IJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nc1-c1ccc2ccn(C)c2c1 261087781 CWSAOPCAZAPIAT-NRFANRHFSA-N 443.503 4.503 0 1 IJAF COCCCNc1ncc(C(=O)N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(-c2cccc(C)c2)n1 299877699 HSTBYOQVFLIFEP-IVOMFYJKSA-N 436.600 4.701 0 1 IJAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 586953340 LZWDYVKMHNTWMS-UHFFFAOYSA-N 442.419 4.645 0 1 IJAF CCOc1ccccc1[C@@](N)(c1nc2cc(F)cc(Br)c2[nH]1)C(F)(F)F 587091481 DNPOIDXSQSBOOL-MRXNPFEDSA-N 432.215 4.628 0 1 IJAF O=C1COc2cc3[nH]c(CCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)nc3cc2N1 587110569 AORGHOJBZDKMPY-UHFFFAOYSA-N 429.320 4.717 0 1 IJAF N[C@@H](CCC(=O)Nc1ccc2ccccc2c1)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587258208 ALXPLUDBXUJABE-ZDUSSCGKSA-N 448.836 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CCCCc1ncc(C[C@@H](Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1 1533434 DQUXNRZEHSHRHI-SFHVURJKSA-N 426.538 4.520 0 1 IJAF COc1ccc(CNC(=O)[C@H](CSCC2CCCCC2)NC(=O)OC(C)(C)C)cc1 3920680 GGTWJXMDTHBWEV-FQEVSTJZSA-N 436.618 4.518 0 1 IJAF CN(CCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccoc1)c1ccccc1 4037263 QXCZPFWQOLRNHD-GMAHTHKFSA-N 437.927 4.668 0 1 IJAF CC(C)(C)NC(=O)c1ccccc1SC[C@@H](O)c1ccccc1C(=O)NC(C)(C)C 5885626 RYKWVFVWMBLACA-LJQANCHMSA-N 428.598 4.569 0 1 IJAF CCCCOc1cccc([C@@H](O)CCc2cccc(C[C@H](O)c3cccc(C(=O)O)c3)n2)c1 13833516 MNQGSCNNNPTJIQ-UIOOFZCWSA-N 449.547 4.901 0 1 IJAF CS(=O)(=O)c1ccc(N(Cc2ccsc2)C(=O)Nc2ncc(Cl)s2)cc1 28130712 YBUKPMBCKMZRET-UHFFFAOYSA-N 427.960 4.500 0 1 IJAF CO[C@H]1Cc2c(cnn2-c2ccccc2)C2(CCN(CCCCc3ccccc3)CC2)O1 72116377 SANAMICGSPOVSM-AREMUKBSSA-N 431.580 4.732 0 1 IJAF Cc1ccccc1CNc1ncnc2c1nc(-c1cccc(O)c1)n2CC[C@H]1CCCN1C 82180147 QUDJTPQJAOPZGJ-OAQYLSRUSA-N 442.567 4.604 0 1 IJAF CCCc1nc2c(NCc3ccccc3C)ncnc2n1CCCCOC(=O)C(F)(F)F 82180490 IATWSAOTZSKJHF-UHFFFAOYSA-N 449.477 4.585 0 1 IJAF CC(C)(CNCC(F)(F)F)COc1cccc2ccc(-c3nnc4ccccn34)nc12 96175128 KRBNQISTMITIOJ-UHFFFAOYSA-N 429.446 4.501 0 1 IJAF CC[C@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)c2n1CCOC2)c1ccccc1 146076059 XRFMYEVILDQRPL-VGSWGCGISA-N 449.526 4.530 0 1 IJAF O=C(Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c2c1OC1(CCOCC1)O2 198976292 SKJBPWNKKILJEX-UHFFFAOYSA-N 446.233 4.693 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3c(-n4cccc4)sc4c3CCC4)nc2c1 587033362 TZRDYFUULJSNOI-UHFFFAOYSA-N 440.594 4.601 0 1 IJAF COCCN1C(=O)CC[C@H](c2nc3c(C)cnc(Cl)c3[nH]2)[C@H]1c1ccccc1Cl 587060795 FJZROUSDQAGQMW-IFXJQAMLSA-N 433.339 4.667 0 1 IJAF O=c1cccc(-c2nc3ncc(C(F)(F)F)cc3[nH]2)n1CCOc1ccccc1Cl 587064016 JAXDTYBVFYVDFT-UHFFFAOYSA-N 434.805 4.538 0 1 IJAF COc1ccc(-c2nc3cc(Br)c(F)cc3[nH]2)c(I)c1 587179601 BZWMGKAMXGTHCY-UHFFFAOYSA-N 447.045 4.745 0 1 IJAF CC[C@H](C)n1ncc(I)c1-c1nc2ncc(Cl)c(Cl)c2[nH]1 587180135 CVDVYOSRANGAAQ-LURJTMIESA-N 436.084 4.704 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cccc(S(C)(=O)=O)c1)(c1cc(C)ccc1C)O2 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IJAF Cc1oc2c(c1-c1nc3c(Br)cnc(Br)c3[nH]1)C(=O)CCC2 586904782 ZRIAUNYJGWBKSW-UHFFFAOYSA-N 425.080 4.570 0 1 IJAF Cc1c(F)ccc2nc(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)[nH]c12 586963516 LFSRVKRJHJEXTA-UHFFFAOYSA-N 429.908 4.795 0 1 IJAF COC(=O)c1ccnc([C@H]2CCCc3c2nc2ccc(O)c4c2c3-c2ccccc2C4=O)c1 586988343 PPBSHPPUQGFBPE-QGZVFWFLSA-N 436.467 4.802 0 1 IJAF O=C1Cc2nc3ccc(O)c4c3c(c2[C@@H](c2ccc3c(c2)OCO3)C1)-c1ccccc1C4=O 586990075 CKNWUTKNIXETJH-QGZVFWFLSA-N 435.435 4.528 0 1 IJAF CCCn1cnc2cc(-c3nc4ccc(C(=O)OCC)cc4[nH]3)cc(Br)c21 587002556 BHXMDUZXISMCDG-UHFFFAOYSA-N 427.302 4.929 0 1 IJAF O=C1CC=C(c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)NN1Cc1ccc(F)cc1 587162924 HFJMNTDCJZUDAS-UHFFFAOYSA-N 440.784 4.532 0 1 IJAF CCOC(=O)C(F)(F)[C@@H]1CC[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587326529 CFAXRGGVJFMKPI-JSVDNDDVSA-N 434.410 4.628 0 1 IJAF CCOC(=O)[C@@]1(c2ccc(C)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587333876 NREGNMFKYPIQBZ-RDGATRHJSA-N 438.426 4.796 0 1 IJAF CC(=O)N1CC[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc2C1 587343727 KKTQQIVXEVQQFS-AZGAKELHSA-N 431.463 4.538 0 1 IJAF C[C@H](Oc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1)C(=O)O 587349806 QPLZKAMGFNGZLO-GACAWOKJSA-N 436.435 4.658 0 1 IJAF CCOc1ccc(-c2nn(C(=O)c3ccccc3C)c(=O)c3ccccc23)cc1OCC 587672506 WNGSLVGALYZOLD-UHFFFAOYSA-N 428.488 4.858 0 1 IJAF Cc1ccc([C@]2(CC(=O)C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)o1 587701293 CFLIFDCFYBAUSQ-XLFHBGCDSA-N 434.227 4.789 0 1 IJAF Cc1ccc([C@]2(CC(=O)C(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)s1 587717658 GIBXKNCAZNQUFU-LZVRBXCZSA-N 432.305 4.960 0 1 IJAF CC(=O)n1cc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(C)cnc21 587759776 VMJYYKCPFLVMJJ-LAJNKCICSA-N 430.321 4.704 0 1 IJAF CCOC(=O)Cn1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587760060 WXHHJGOYLYMTMM-XMHCIUCPSA-N 445.332 4.730 0 1 IJAF COc1c(C(C)C)cc2c(c1O)[C@@]1(c3nc4c(O)ncnc4[nH]3)CCCC(C)(C)[C@@H]1CC2 587933355 ZAWXNPVREPDONH-IVCQMTBJSA-N 436.556 4.955 0 1 IJAF CCO/C(O)=C1/C(C)=NC(=S)N[C@@H]1c1ccc(OC(=O)c2ccccc2)c(OCC)c1 621474672 XHFSPPCPACYXLF-VZFXBBDVSA-N 440.521 4.501 0 1 IJAF Cc1ccc([C@@]2(c3ncccc3C)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962691858 DKEBWUCIYSYLPJ-NZQKXSOJSA-N 444.428 4.747 0 1 IJAF CC[C@]1(c2cccc(Br)c2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962701467 QZLPJQDJTKTAJZ-SJLPKXTDSA-N 446.238 4.860 0 1 IJAF Cc1ccc(C[C@@]2(C3CC3)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963152456 VJIZKZLPPCVMIW-FDDCHVKYSA-N 428.554 4.546 0 1 IJAF COc1ccc2c(c1)c([C@H]1N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c31)cn2C 963170186 INFQUZWHSHZHBL-DNVCBOLYSA-N 438.833 4.547 0 1 IJAF COCCCOc1ccc(Cl)cc1COc1ccccc1C(=O)Nc1cccnc1 1857545905 YEHKDVSJVWSUON-UHFFFAOYSA-N 426.900 4.982 0 1 IJAF Cc1c([C@H](C)[C@@H]2[C@H](O)C[C@H](C)CN2O)ccc2c1C[C@@H]1[C@@H]2CC=C2C[C@@H](O)CC[C@]21C 2356848812 PIYKFSBLLKVOPG-YWTWFIQZSA-N 425.613 4.696 0 1 IJAF CN(C)c1ccc(NC(=O)Nc2ccc3c(c2)c(=O)n(C)n3Cc2ccc(Cl)cc2)cc1 61896254 LDZWYLGOSBLXTQ-UHFFFAOYSA-N 449.942 4.752 0 3 IJAF CSc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl 3814512 UATKBDIWWOKIJQ-UHFFFAOYSA-N 447.891 4.581 0 1 IJAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H](C)CN(C)C)cc1 4054559 NAGKZPASFFPYPJ-YTJPUZGESA-N 427.976 4.622 0 1 IJAF FC(F)(F)c1cc(COC[C@@H](c2cccs2)N2CCNCC2)cc(C(F)(F)F)c1 22926921 SYKPKIXOVNHMMP-INIZCTEOSA-N 438.437 4.949 0 1 IJAF CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C 28530515 MDORNLMADCVHFZ-CZPJPAAGSA-N 443.950 4.572 0 1 IJAF CN(C(=O)[C@H]1CCc2csc3cccc1c23)[C@H]1CC[C@]2(CCCO2)C[C@@H]1N1CCCC1 29553888 MPLOOKCTVWUMQO-OYSWMMLKSA-N 438.637 4.956 0 1 IJAF C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@@H]1CC[C@@]2(O)/C=C/I 38428124 KIUMLVBHJJIUCE-WQPOFDILSA-N 426.338 4.808 0 1 IJAF CCCCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1 45167834 GNFUTWQIBJQXNX-IBGZPJMESA-N 435.351 4.887 0 1 IJAF O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cccc(OC(F)(F)F)c1 45358292 LGWOEEPFXDCEFZ-UHFFFAOYSA-N 429.354 4.799 0 1 IJAF COc1ccc(CN[C@H](CC(C)C)c2nc(Cc3ccccc3)c(N3CCOCC3)o2)cc1 72140986 LTXRUALOQWIFJT-XMMPIXPASA-N 449.595 4.988 0 1 IJAF C[C@@H](CNC(C)(C)C)NC[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 72181101 CSMDGUGEATZDRM-XHDPSFHLSA-N 437.428 4.672 0 1 IJAF CC(C)(C)n1nnnc1[C@H](NCCCNc1ccnc2cc(Cl)ccc12)c1ccccc1 103233855 BCLFKOZVLQDQPA-JOCHJYFZSA-N 449.990 4.811 0 1 IJAF CCSc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@@H]2c1cc(OC)c(OC)c(OC)c1 103954897 GHISXRNZHJMWIO-INIZCTEOSA-N 443.525 4.534 0 1 IJAF CN1C(=O)CCc2ccc(NC(=O)N[C@@H]3C[C@](C)(C(F)(F)F)Oc4ccccc43)cc21 143496208 FYGWQERVLHGYQK-IIBYNOLFSA-N 433.430 4.562 0 1 IJAF COc1ccc(N(CC2CC2)C(=O)N2CCN(c3ccccc3C(F)(F)F)CC2)cc1 169304701 PHHNNPKDUQOCLW-UHFFFAOYSA-N 433.474 4.873 0 1 IJAF COc1cc([C@H]2O[C@H](c3cc(OC)c(OC)c(OC)c3)[C@H](C)[C@H]2C)cc(OC)c1OC 238756493 ZPINJJOPURFFNV-WRMVBYCNSA-N 432.513 4.823 0 1 IJAF C/C=C(/C)C(=O)O[C@H]1CC[C@@H]2Cc3occ(C)c3[C@@H](OC(=O)C=C(C)C)[C@]2(C)[C@H]1C(=O)O 238781027 OZUSZQDKXQHSNQ-OSQIOLSUSA-N 444.524 4.690 0 1 IJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c1 586889040 KVUAOLWCQINDFW-JIYWGDOCSA-N 437.565 4.840 0 1 IJAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2c(Cl)ncc(Cl)c2[nH]1 587001108 WCYCBBISNMIXFZ-UHFFFAOYSA-N 427.041 4.506 0 1 IJAF O=C(Nc1ccccc1)Nc1nc(Cc2nc3c(F)cnc(Br)c3[nH]2)cs1 587019457 NRRMAQSIEVZKBV-UHFFFAOYSA-N 447.293 4.551 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3ccncc3-c3ccc(Cl)cc3)nc2c1 587075243 ABQGSFUHEJLAAX-UHFFFAOYSA-N 440.956 4.976 0 1 IJAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587229429 AREXDAKCQLNIHV-VXGBXAGGSA-N 437.384 4.637 0 1 IJAF Cc1ccc([C@]2(c3nccn3C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587336837 AVMACGRCJIBFTB-OZXSUGGESA-N 428.463 4.876 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2([C@H]3CC[C@H]2N(Cc2ccccc2)C3)[C@H]1c1ccc(F)cc1 587339604 QUPQEYHKUFWROB-AIXNUKSASA-N 429.491 4.923 0 1 IJAF CC(=O)Nc1nc(C)c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)s1 587379176 XAOKLTZJELSYGB-PGRDOPGGSA-N 426.469 4.529 0 1 IJAF 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CCN(CC)c1ccc(-c2nn(C(=O)Cc3cccc(F)c3)c(=O)c3ccccc23)c(O)c1 587668029 YTBWMXGTLREUFX-UHFFFAOYSA-N 445.494 4.637 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCOc3ccc(Br)cc32)N1 587679921 GBGKKLNRRXKSPH-XTZNXHDOSA-N 441.138 4.911 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCN(C(=O)OCc3ccccc3)C2)N1 587772197 YFKXLWHDIQQAKA-IVZQSRNASA-N 447.348 4.750 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3cc(C(=O)O)ccn3)cc2)N1 587773958 SSFPSMOIJUAXSD-QKVFXAPYSA-N 441.300 4.972 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cnc3ccccc3c2C(=O)O)N1 587777293 GONNLSJFRCTJHT-WSVYEEACSA-N 429.289 4.632 0 1 IJAF Cc1ccc(C(=O)C[C@@]2(CCCO)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587826062 JRWMTCPASDWRNB-OYHNWAKOSA-N 434.349 4.672 0 1 IJAF COc1ccc(-c2cc(O)n(-c3nn(COc4ccccc4F)cc3Cl)c2O)cc1 587946135 QDAWHUGHNOLXQK-UHFFFAOYSA-N 429.835 4.590 0 1 IJAF Cc1c(C(=O)Nc2ccc(Oc3cc[nH]c4nccc3-4)cc2)nnn1-c1ccccc1F 653722042 POJHDIJGHDEELC-UHFFFAOYSA-N 428.427 4.587 0 1 IJAF Cc1c(C(=O)Nc2ccc(Oc3cc[nH]c4nccc3-4)cc2)nnn1-c1ccc(F)c(F)c1 653746414 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IJAF Cc1cccc(N2C(=O)CS[C@H]2c2c(Br)cccc2Br)n1 40835514 VHPFJDMTWBZSOU-HNNXBMFYSA-N 428.149 4.694 0 1 IJAF CC(=O)Nc1ccc([C@H]2N[C@H](C(=O)Nc3ccc4c(c3)Cc3ccccc3-4)CS2)cc1 40866062 MNZFXNZLXWVKHL-ZCYQVOJMSA-N 429.545 4.559 0 1 IJAF CC(=O)CN1CN(c2ccccc2)C2(CCN([C@H]3CCC(C)(C)c4ccccc43)CC2)C1=O 40891701 SFJKZKRGYFETAG-VWLOTQADSA-N 445.607 4.529 0 1 IJAF CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1 64527637 RCVVBNJBXSRVNC-UHFFFAOYSA-N 436.320 4.679 0 1 IJAF COc1ccccc1CCNc1nc(N2CCCCCC2)nc2cc(OC)c(OC)cc12 82128549 UUSMYZNUPSAVMN-UHFFFAOYSA-N 436.556 4.691 0 1 IJAF Cc1ccc(CNc2ncnc3c2nc(-c2cccs2)n3CC[C@H]2CCCN2C)cc1 82179282 FDEMMQWAXMATOK-LJQANCHMSA-N 432.597 4.960 0 1 IJAF CCCN(CCN(CCC)[C@H]1CCc2c(O)cccc2C1)[C@H]1CCc2c(O)cccc2C1 95561544 DTBWPACMEMXXSN-ZEQRLZLVSA-N 436.640 4.937 0 1 IJAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]1c1c(-c2ccccc2OC)noc1C 100055396 MGHFQZVFUHGQDW-XJQMLFBMSA-N 440.496 4.860 0 1 IJAF COc1ccc(/C=C/C(=O)Nc2ccc(C34C[C@@H]5C[C@H](CC(O)(C5)C3)C4)cc2)cc1OC 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CCNC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OCc4ccccc4)c3)C2)cc1 1772625119 VQXJHSHGUFHQPV-NBGIEHNGSA-N 445.563 4.558 0 1 IJAF CCOC(=O)[C@@]1(c2ccccc2)Oc2ccccc2C(c2ccc(OC)cc2)=C1C(=O)OC 13813365 DPKFTGRPXKVELC-MHZLTWQESA-N 444.483 4.521 0 3 IJAF O=CNc1cc(-c2ccc(C(=O)NC3CC3)cc2)cn2c(-c3ccc(F)c(Cl)c3)cnc12 61904401 HGLGJENHBOYGKQ-UHFFFAOYSA-N 448.885 4.921 0 3 IJAF CC[C@H](NC(=O)c1cc(OC)ccc1NS(=O)(=O)c1ccc(C)cc1)c1ccccc1 1912308 JGSQIDXRWCCESW-QFIPXVFZSA-N 438.549 4.686 0 1 IJAF CN(C)C[C@H](O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1 3581441 GNLAGGCSJGJECE-INIZCTEOSA-N 448.354 4.572 0 1 IJAF in-vivo COc1cc2c(cc1OC)[C@@H](CCN1CCN(c3ccccc3Cl)CC1)OCCC2 27741630 IZNQKYUHCXUXJE-JOCHJYFZSA-N 430.976 4.573 0 1 IJAF Cc1ccc(/C=C2\CS(=O)(=O)C[C@@H]3C2=NN(CC(F)(F)F)[C@@H]3c2ccc(C)cc2)cc1 29254282 YGTWKRBYOQRQGL-UKWFNHDFSA-N 448.510 4.707 0 1 IJAF COc1ccc(NS(=O)(=O)c2ccc(N(C)C(=O)c3ccccc3)c3ccccc23)cc1 35242601 XKAVKXPPGUXLFR-UHFFFAOYSA-N 446.528 4.926 0 1 IJAF CCCCc1cc(OC2CCN(CCCS(=O)(=O)C(C)C)CC2)c2ncccc2c1 59028329 RPPOAMDDJXHPIC-UHFFFAOYSA-N 432.630 4.634 0 1 IJAF Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cccc(F)c2n1-c1ccccc1 64528411 NSNRNNQGINQQIG-UHFFFAOYSA-N 445.513 4.853 0 1 IJAF CN(CCNC[C@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCC1 72180614 BEENWVQZLLUHPI-KRWDZBQOSA-N 449.439 4.770 0 1 IJAF COc1cccc(OC)c1CNc1ncc(C(=O)N(C)CC(C)C)c(-c2ccccc2)n1 82132602 OYTRVUKZXHDPNB-UHFFFAOYSA-N 434.540 4.501 0 1 IJAF COCCCNc1ncc(C(=O)N2CCCCC2)c(-c2ccc(-c3ccccc3)cc2)n1 82153717 PXCDWDDPKCCMQI-UHFFFAOYSA-N 430.552 4.885 0 1 IJAF CCCc1nc2c(NCCc3c(Cl)cccc3Cl)ncnc2n1C[C@@H]1CCCO1 82189870 PWFCIUIXUBTHSN-AWEZNQCLSA-N 434.371 4.919 0 1 IJAF OC[C@@H]1[C@H](c2ccc(/C=C/c3ccccc3)cc2)[C@@H]2CN(Cc3ccncc3)CCCCN12 95874678 RIHDTBIOJCGHMQ-NZJOPJQUSA-N 439.603 4.677 0 1 IJAF C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)cc(C(F)(F)F)c2)CCSC(N)=N1 96174352 GNNHKGDBVCAJCK-KRWDZBQOSA-N 428.867 4.673 0 1 IJAF COc1cc(-c2nc(SC)[nH]c2-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 96906251 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NJSRHBIXSBRNPP-OAQYLSRUSA-N 427.426 4.931 0 1 IJAF COC(=O)C(=O)C[C@]1(c2ccc(Cl)c(Cl)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587508846 UHFFQXMKPUUJSP-QHCPKHFHSA-N 447.314 4.865 0 1 IJAF O=C1CC2(C[C@@H]3CN(C(=O)OCc4ccccc4)C[C@H]3C2)Oc2c1ccc1c2CCCC1 587518442 IJTKGKLDYWIDJW-NHCUHLMSSA-N 431.532 4.948 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(I)cc1 587570701 PAIHHMRHHOZVJC-FXAWDEMLSA-N 444.224 4.700 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)[C@H](c1ccccc1)Nc1ccccc12 587593958 JPLHECZREXDZER-QONNDPFASA-N 449.462 4.985 0 1 IJAF CCCCS(=O)(=O)c1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587607802 NZYKHLFREPXVGZ-XUZZJYLKSA-N 438.501 4.669 0 1 IJAF Cc1nn(C(=O)OC(C)(C)C)c(C)c1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587754585 FDOYZXCUXGWDGQ-MGNBDDOMSA-N 438.341 4.808 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(N(C)C)nc3ccccc3c2O)N1 587756642 RMNVINHOPIIZOJ-JEOXALJRSA-N 430.321 4.532 0 1 IJAF CCOC(=O)[C@@H]1C[C@H](C(C)C)CC[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587795216 HZNKMJVZLRXWAQ-GUUAHRICSA-N 426.370 4.953 0 1 IJAF Cc1nc(-c2cnccn2)sc1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587853209 POWVTHBDCVSSKP-DGIBIBHMSA-N 433.350 4.608 0 1 IJAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@H]1c1nc(-c2ccccc2)no1 961777213 BOTKSXFCXADVOU-NRFANRHFSA-N 432.524 4.977 0 1 IJAF CCOc1ccc([C@@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1CN(C)C 962948493 AGMVACFEHWULLB-QHCPKHFHSA-N 448.529 4.907 0 1 IJAF CN1C(=O)C[C@H]2CN[C@](C)(c3cc(-c4c(Cl)cccc4Cl)no3)c3cccc1c32 963017089 BIKWRRVLYLTBJY-YTEVENLXSA-N 428.319 4.965 0 1 IJAF CN1C(=O)C[C@H]2CN[C@@H](c3ccc(-c4ccccc4C4OCCO4)cc3)c3cccc1c32 963031720 RHGMVHHLEBYWAG-SIBVEZHUSA-N 426.516 4.542 0 1 IJAF COc1ccc2c(c1OC)[C@@]1(CS[C@H](C(C)(C)C)C1)N(C(=O)c1ccccc1N)CC2 963145807 VTUGKEHZGFSYQF-NBGIEHNGSA-N 440.609 4.731 0 1 IJAF CC(C)(C)OC(=O)N1[C@@H](c2c(Cl)ncc3ccccc23)c2scnc2C[C@@H]1C(=O)O 963149800 QWTSWEVVWZSAHG-ZBFHGGJFSA-N 445.928 4.681 0 1 IJAF Cn1c(C(=O)Nc2ccccc2COc2ccc(O[C@H]3CCNC3)cc2)cc2sccc21 1772616635 CMAZUZORDXKXGI-FQEVSTJZSA-N 447.560 4.812 0 1 IJAF Cn1cc(NC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccc21 1772657804 IRTQBCRDCGFMII-IBGZPJMESA-N 446.429 4.712 0 1 IJAF C[C@H]1CN(C(=O)CC2CCCCC2)CCN1C(=S)Nc1ccc(C(F)(F)F)cc1 1857555793 XUAIJBULTWWVNO-HNNXBMFYSA-N 427.536 4.905 0 1 IJAF CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CNC(=O)c1ncn(C)c1C(=O)O 1857593769 OLDFAVNCVUVUEX-YMSRPXOMSA-N 437.584 4.682 0 1 IJAF CC1=C[C@H](CN2CCC(CO)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 2356301815 FZZBBOAXORXYKG-XJUOHMSHSA-N 441.591 4.977 0 1 IJAF COC(=O)Nc1csc2c(c1=O)[C@H](C=CCCC(C)=CC(=O)O)[C@@H]1[C@@H](C)CC[C@@H]1C2 2356544674 YGEMPDIMQSTDKH-QCBUCWTNSA-N 431.554 4.956 0 1 IJAF Cc1cccc(C)c1NC(=O)[C@@]1(C)CSCC(=O)N1Cc1cccc(C(F)(F)F)c1 95605771 KRYAGFLZNOSFBC-OAQYLSRUSA-N 436.499 4.795 0 3 IJAF CCOc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCc1ccccc1N 4080226 KBLOPEIBFYQFKJ-ISKFKSNPSA-N 449.938 4.729 0 1 IJAF CCCCCCC1=NO[C@@H](c2ccccc2)[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 4215480 HCYRQDPDRNMJOF-BVSLBCMMSA-N 443.588 4.826 0 1 IJAF CC[C@H](NC(=O)c1c(OCC(N)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1 13795712 GPJYDPXEESGYHL-NRFANRHFSA-N 439.515 4.647 0 1 IJAF CC[C@H](OC(C)=O)c1cc(=O)oc2c(C(=O)CC(C)C)c(O)c(CC=C(C)C)c(O)c12 14586043 YOWZJSSQEMLPTC-SFHVURJKSA-N 430.497 4.956 0 1 IJAF endogenous,in-man Cc1nn(-c2cc(Cl)cc(Cl)c2)c2nc(Sc3cccc(C(=O)O)c3)nc(N)c12 27901282 RYMQUSMHQJQSDO-UHFFFAOYSA-N 446.319 4.862 0 1 IJAF CC[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(NC(C)C)sc12 28820784 LDWGDDQOIJFESM-GFCCVEGCSA-N 439.557 4.660 0 1 IJAF O=C(N[C@@H](Cc1c[nH]c2cc(OCc3ccccc3)ccc12)C(=O)O)c1ccc(Cl)cc1 34947198 XKLQDWYXBTYWLA-QHCPKHFHSA-N 448.906 4.826 0 1 IJAF CCN1CCC(Nc2ccc3c(c2)/C(=C(\c2ccc(Cl)cc2)c2ncc[nH]2)C(=O)N3)CC1 38941263 XHCPCYVQXFHJAU-FCQUAONHSA-N 447.970 4.871 0 1 IJAF in-vitro O=C(O)c1cccc(-c2cnc(C(=O)[C@H]3Cc4ccc(Oc5ccccc5)cc4C3)o2)n1 71318816 HSRXJIAVNOEOTP-KRWDZBQOSA-N 426.428 4.825 0 1 IJAF COCCCNC(=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1ccccc1 82132742 MUKKYFSUSWGJJM-UHFFFAOYSA-N 444.457 4.541 0 1 IJAF CC(C)C[C@H](C(N)=O)N(Cc1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1 95557448 COPIVTLAYAMRME-OAQYLSRUSA-N 437.005 4.554 0 1 IJAF OC[C@H]1[C@@H](c2ccc(/C=C/c3ccccc3)cc2)[C@@H]2CN(Cc3ccncc3)CCCCN12 95874679 RIHDTBIOJCGHMQ-UIUBFDNXSA-N 439.603 4.677 0 1 IJAF O=C(O)c1nc2ccccc2n([C@@H]2C[C@@H]3CCCC[C@H](C2)N3[C@@H]2/C=C/CCCCC2)c1=O 169707547 VHLVGONNKUQDOU-YTAJFISCSA-N 435.568 4.932 0 1 IJAF N[C@H](CNc1nc(-c2ccncc2F)nc2sc3c(c12)CCCC3)Cc1ccccc1 223674543 VSQOOKVUDIAACL-INIZCTEOSA-N 433.556 4.753 0 1 IJAF COc1cc([C@H]2[C@H](C)[C@@H]3[C@H]2c2c(c4ccccc4[nH]c2=O)OC3(C)C)cc(OC)c1OC 238787289 JTYASLGJTZDIAO-OETIHYEZSA-N 435.520 4.858 0 1 IJAF COc1ccc(S(=O)(=O)Cc2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)cc1 586920441 KGLKJEHZRTWDNQ-UHFFFAOYSA-N 435.530 4.822 0 1 IJAF CC(C)COc1cc2nc(/C=C/S(=O)(=O)c3ccccc3)[nH]c2cc1Br 586926792 QGRMLXMHNJQEPO-CMDGGOBGSA-N 435.343 4.805 0 1 IJAF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4cc(F)c(F)c(F)c4[nH]3)c2)cc1 586931262 PFCLJGXZNNBTIC-UHFFFAOYSA-N 431.439 4.781 0 1 IJAF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4c(Cl)ncc(F)c4[nH]3)cc2)c1C 586947599 VLUHMIJVPJBWIE-UHFFFAOYSA-N 430.892 4.835 0 1 IJAF O=C(Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2)NC1C2CC3CC(C2)CC1C3 586987708 RCOQSEWPHQQKIH-UHFFFAOYSA-N 438.527 4.635 0 1 IJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)C[C@H]1CN(Cc2ccccc2)C[C@H]1C3 586988193 MTHKIPKRYIVIHK-MOPGFXCFSA-N 432.523 4.999 0 1 IJAF O=S(=O)(c1ccc2[nH]c(-c3ccc(-c4ccc(Cl)nn4)cc3)nc2c1)C(F)(F)F 587085431 SEXHYEBSZUGTRZ-UHFFFAOYSA-N 438.818 4.634 0 1 IJAF N[C@H](Cc1ccc(I)cc1)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587184179 PLFXBRVLCQCHKH-GFCCVEGCSA-N 449.189 4.568 0 1 IJAF O=C(c1cccc(OCc2ccccc2)c1)c1c(CO)oc2cc(Br)cnc12 587276290 LTTSGNKZQOBAQS-UHFFFAOYSA-N 438.277 4.893 0 1 IJAF CCn1cc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c(C)n1 587389438 AWRDDPVJIAPYHP-QHCPKHFHSA-N 427.508 4.661 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC(=O)c3ccncc3)c(OC)c1)CC2=O 587492909 YLZIJSVTMOICQC-JOCHJYFZSA-N 433.460 4.674 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Br)cc3c2OCC3)N1 587677286 HUCYDEJPBRDPLH-HUTHGQBESA-N 441.138 4.909 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccn3cc(Br)nc23)N1 587678444 CINRDRGPCCKUJE-ABKXIKBNSA-N 439.126 4.622 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(=O)c2cc(Cl)ccc2O)N1 587697232 NAXWJWYXQYFDGU-DGIBIBHMSA-N 426.713 4.970 0 1 IJAF CCOC(=O)Cc1cccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1F 587725509 QQJZYMYHMLOFRJ-LAJNKCICSA-N 438.312 4.631 0 1 IJAF COc1ccc2c(c1)[C@@](C)(CN1C(=O)c3ccccc3N/C1=C\Cl)N(C(C)C)CC2 962094609 WOSXQPKXRPPAJN-MGSPXPDISA-N 425.960 4.783 0 1 IJAF CCC(=O)[C@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(C(F)(F)F)cc1 962683178 WWSIUZUAELDXOI-QFIPXVFZSA-N 435.442 4.615 0 1 IJAF CC1(C)C[C@@]2(N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c2cc(Br)ccc21 963225452 DGXHBSKFBOYKDG-NZQKXSOJSA-N 437.337 4.521 0 1 IJAF CCOC(=O)CCCCC[C@@]1(C(C)(C)C)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963234380 QKRXDJHBLMPJLV-SQJMNOBHSA-N 426.557 4.589 0 1 IJAF CONC(=O)C[C@@H](C)c1ccc2nc(C)[nH]c(=N[C@H](C)c3cccc(C(F)(F)F)c3)c2c1 1857543030 WDWONENJFFDYID-ZIAGYGMSSA-N 446.473 4.723 0 1 IJAF COc1cc(C(=O)Nc2c(C(=O)c3ccccc3)[nH]c3cc(C)ccc23)cc(OC)c1OC 1857563258 UKYGTBBUHSRHDY-UHFFFAOYSA-N 444.487 4.985 0 1 IJAF Cn1nc(C(=O)NCc2ccccc2OCC(F)(F)F)c(C(F)F)c1-c1ccccc1 1857639685 LMXBXUWYKUDWME-UHFFFAOYSA-N 439.384 4.896 0 1 IJAF CC1(C)O[C@@]2([C@@H]3CC[C@H](Cc4ccccc4)[C@H](Cc4ccc(=N)[nH]c4)C3)CC[C@H]1[C@@H](N)C2 2356297619 WTGCQEAVENNNEM-RUPIBHDSSA-N 433.640 4.987 0 1 IJAF COC(=O)Nc1csc2c(c1=O)[C@H](C=CCCC(C)=CC(=O)O)[C@H]1[C@@H](CC[C@H]1C)C2 2356544675 YGEMPDIMQSTDKH-UIVXKWKOSA-N 431.554 4.956 0 1 IJAF C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NN1C(=O)CS[C@H]1c1ccc(Cl)cc1 1863301 HZCQMBRMJMLBOO-YPMLDQLKSA-N 445.755 4.720 0 1 IJAF CCCN(CCC)C(=O)c1c(N2CCN(C)CC2)nc2cccc3c2c1-c1ccccc1-3 13797138 KUTUFWYDLVTJJS-UHFFFAOYSA-N 428.580 4.896 0 1 IJAF Cc1nc2c(OCc3ccccc3)cccn2c1[C@@H](C)SCCNc1nsnc1N 13886718 SSJACBUBZFJBLQ-OAHLLOKOSA-N 440.598 4.562 0 1 IJAF O=C(c1ccc2[nH]ccc2c1)N1CCN([C@H]2c3ccccc3-c3cc([N+](=O)[O-])ccc32)CC1 13918893 BJEQGVIXINOMCZ-VWLOTQADSA-N 438.487 4.604 0 1 IJAF CS(=O)(=O)Nc1ccc(CCN(Cc2ccccc2)Cc2ccc(Cl)cc2)cc1 26257398 HSBSGJCYPVXHKB-UHFFFAOYSA-N 428.985 4.956 0 1 IJAF CCOCCn1c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2ccccc21 40640462 GUSFNONLTZZAII-UHFFFAOYSA-N 440.591 4.984 0 1 IJAF CC[C@@H](C(=O)OC[C@@]1(CO)C/C(=C/c2ccccc2C(F)(F)F)C(=O)O1)c1ccccc1 40896812 GVSHSWWQUQOCMJ-ZFZNHMPPSA-N 448.437 4.504 0 1 IJAF O=CN1CCC[C@@](c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1 40972674 ZCILIXHTWZDACI-XMMPIXPASA-N 441.413 4.851 0 1 IJAF CC[C@H](Cn1nc(C(F)(F)F)cc1C1CCNCC1)OC(=O)Nc1ccc(F)cc1F 42887332 ZDRIUJHZKHURJC-CQSZACIVSA-N 446.420 4.674 0 1 IJAF CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3OCc3n[nH]c(=O)[nH]3)cc2)n1 49111778 GYPRMKOUJUFZMB-UHFFFAOYSA-N 445.567 4.831 0 1 IJAF COc1cc([C@H]2SCC(=O)N2CCCNc2ccnc3cc(Cl)ccc23)ccc1O 72106779 AHHAUSDPPBUIGC-JOCHJYFZSA-N 443.956 4.679 0 1 IJAF COc1ccccc1CCNc1ncc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)c(-c2ccccc2)n1 82133510 KSWSHKYUFMNAQO-BGYRXZFFSA-N 444.579 4.925 0 1 IJAF COc1ccccc1-n1nc(C2CCN(S(C)(=O)=O)CC2)cc1C1=CCC(C)(C)CC1 84670588 BEEGBBNUQCTBPW-UHFFFAOYSA-N 443.613 4.613 0 1 IJAF CCS(=O)(=O)[C@H]1CC[C@](CNC(=O)c2ccc(Cl)cc2Cl)(CC2CC2)CC1 101536307 GPMRNQYEEUEPKN-MOBUCQHHSA-N 432.413 4.887 0 1 IJAF CN(C)C1CCN(CC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)CC1 146539013 CEEORASGEKLLNE-UHFFFAOYSA-N 435.641 4.601 0 1 IJAF Cc1ccc(CNC(=O)[C@H](CCN)N(C)CCCC(c2ccccc2)c2ccccc2)cc1 169349907 QAQUWJFCRJVGJF-NDEPHWFRSA-N 443.635 4.873 0 1 IJAF CC(C)CCc1c(-c2ccc(OCc3ccccc3)cc2)nc2cc(C(=O)O)nn2c1O 253681985 IBQPPWVZNMZXAF-UHFFFAOYSA-N 431.492 4.968 0 1 IJAF CCOc1cc(/C=C\c2nc3cc(C(=O)O)c(F)cc3[nH]2)cc(Br)c1OC 586977413 GEMCCNHDTZYRJS-PLNGDYQASA-N 435.249 4.740 0 1 IJAF O=C1C[C@@H](Cc2nc3ccc(OC(F)(F)F)cc3[nH]2)c2c(Br)cccc2O1 587002986 ISBAHBUWTYTQGP-SECBINFHSA-N 441.203 4.859 0 1 IJAF O=C(Nc1ccccc1)Nc1nc(Cc2nc3ccc(Br)c(O)c3[nH]2)cs1 587019449 NKPDNVHVFKAZBR-UHFFFAOYSA-N 444.314 4.722 0 1 IJAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3cc4c(cc3[nH]1)OCCCO4)N2 587030384 DDCUUKSSHXAYRW-AXIYWZQUSA-N 442.566 4.851 0 1 IJAF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3ccc(CO)cc3[nH]2)cc1OC 587055916 FTBYCWVLQMABHE-UHFFFAOYSA-N 437.883 4.645 0 1 IJAF COC(=O)c1ccc2nc(-c3cc(-c4ccccc4O)nc4c(Cl)cccc34)[nH]c2n1 587082230 JMWSTCOMHXCWFV-UHFFFAOYSA-N 430.851 4.986 0 1 IJAF COC(=O)c1cc(Cl)c2[nH]c(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)nc2c1 587116277 BKHOKNUDAFQHAL-UHFFFAOYSA-N 447.244 4.992 0 1 IJAF O=C1c2ccc(O)cc2O[C@](c2cccc(F)c2)(C2CCNCC2)[C@@H]1c1ccc(F)cc1 587339465 VZZGFFUNJBYKMT-RSXGOPAZSA-N 435.470 4.924 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2cccc(CC(=O)O)c2Oc2c1ccc(C)c2C 587410049 VCXOSWAHTRSYMP-AREMUKBSSA-N 429.472 4.836 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(O[C@H](C)C(=O)O)c(Br)c1)CC2=O 587457193 VWMHFFKFXFAMHM-WYRIXSBYSA-N 449.297 4.666 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCNc1ccc(Br)cc12 587548609 VFBBXJRWTUVGSJ-SIKLNZKXSA-N 438.277 4.827 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Br)c3c(c2)CCO3)N1 587678721 CVTOVJANBWBDFU-XLFHBGCDSA-N 441.138 4.909 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(OCCN3CCCC3)c2)N1 587763932 AQQLVSLECYHFDL-OYHNWAKOSA-N 433.365 4.686 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](Cc2ccc3ccccc3c2)(C(=O)O)N1 587826563 IHMNLWZCWJREKH-DMZKTXOQSA-N 428.301 4.798 0 1 IJAF CCOC(=O)c1cc(Br)c2[nH]c([C@@H]3CCc4ccc(OC)cc4C3)nc2c1 587933926 AHNHDVAQZDPEGS-CYBMUJFWSA-N 429.314 4.783 0 1 IJAF CC(=O)CC(=O)N(C(=O)C[C@]1(C)NCCc2c(Cl)cc(Cl)cc21)c1ccccc1C 963122299 OBGQJICKNMVGJH-QHCPKHFHSA-N 447.362 4.592 0 1 IJAF COc1ccc(-c2cnc3c(=Nc4cccc(OC(F)(F)C(F)F)c4)[nH]ccn23)cc1 1857604079 UYRQDOUGEVGMOK-UHFFFAOYSA-N 432.377 4.807 0 1 IJAF O=C(NCc1ccccc1)[C@@H](c1ccccc1)n1c(=O)c(-c2ccco2)nc2ccccc21 95567166 UNGGSKKLRRXJRQ-RUZDIDTESA-N 435.483 4.562 0 3 IJAF O=C(Nc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1)c1ccco1 9764729 PKHDTILXYNYSRO-FQEVSTJZSA-N 432.476 4.671 0 1 IJAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@H](NC3CC3)C[C@@H](c3cccc(Cl)c3)N12 12603005 INZQTYUHUDQPAB-JMBSJVKXSA-N 449.982 4.918 0 1 IJAF biogenic COc1ccc2c(C(=O)N(CC(=O)O)C(=O)OCC(C)(C)C)cccc2c1C(F)(F)F 26505095 KFIVXXHVOZMYJU-UHFFFAOYSA-N 441.402 4.577 0 1 IJAF COC(=O)[C@@H]1CCC[C@H](NCc2cc(/C=C/c3cn(C)c4ccc(Cl)cc34)[nH]n2)C1 26720381 SITXHAVZQRLLMP-OUEBKFTGSA-N 426.948 4.547 0 1 IJAF O=[S@@](Cc1cc(OCC(F)(F)C(F)(F)F)c(Cl)cn1)c1nc2cscc2[nH]1 27520347 RUPLPXJXUFCIFU-HHHXNRCGSA-N 445.822 4.557 0 1 IJAF Fc1ccc(CNc2ncccc2-c2nnc(Nc3ccc4c(c3)OCCO4)o2)cc1F 28569566 VUPHBSBQESCJKC-UHFFFAOYSA-N 437.406 4.537 0 1 IJAF O=C(O)C1CN(Cc2ccc(-c3nc4nc(Cc5ccccc5)ccc4s3)c(F)c2)C1 66112867 WCLORTHIBMHSSY-UHFFFAOYSA-N 433.508 4.605 0 1 IJAF Cc1cc(NCCNC2CCOCC2)n2nc(C)c(-c3c(Cl)cccc3Cl)c2n1 71334535 URLFCWFWFYOCGV-UHFFFAOYSA-N 434.371 4.500 0 1 IJAF CNc1nc2cnc(Nc3ccc4c(c3)OCO4)cc2n1-c1cccc(C(F)(F)F)c1 82081925 NZTGXALSMXYQFL-UHFFFAOYSA-N 427.386 4.953 0 1 IJAF CCCC[C@@H]1OC(=O)c2cc(NC(=O)c3ccccc3OCCCCO[N+](=O)[O-])ccc21 95605342 ISOPIDPVKPYHRI-NRFANRHFSA-N 442.468 4.708 0 1 IJAF COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCCCC2)[C@@H](CO)N3C)cc1 95877816 ZTQPCHHBISJZCZ-DFCKQENNSA-N 434.580 4.643 0 1 IJAF COc1c2c(cc3c1[C@@H]1Oc4cc(O)c(CCC(C)(C)O)cc4[C@@H]1CO3)OC(C)(C)CC2 96086116 HNUJQUYWDAIHPF-BXKMTCNYSA-N 440.536 4.818 0 1 IJAF in-vitro CSc1ccc(-c2cc3c(-c4cnn(C5CCN(C(C)=O)CC5)c4)cnc(N)c3o2)cc1 96274036 RERBMGFIHFLDKV-UHFFFAOYSA-N 447.564 4.846 0 1 IJAF O=C(/C=C/c1ccccc1)Nc1ccc(N2CCN(C(=O)Oc3ccccc3)CC2)c(F)c1 103245437 FKWHBRYESXWTIA-SDNWHVSQSA-N 445.494 4.799 0 1 IJAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H]1C[C@@H]2C[C@@H]([C@@H]1C)C2(C)C 104581585 PHWPRKHRMOUZGV-JNSPDNQPSA-N 444.660 4.706 0 1 IJAF CCOC(=O)c1nc2ccccc2n([C@@H]2C[C@@H]3CCC[C@H](C2)N3[C@H](C)CC(C)C)c1=O 114764128 BKCGHJRJWFIQGY-ZRNYENFQSA-N 425.573 4.566 0 1 IJAF NC[C@@H]1CCCN1C(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1 145480418 FNTIYKAGUDDWSP-ICSRJNTNSA-N 435.549 4.565 0 1 IJAF CN(C)S(=O)(=O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3Br)[nH]c2c1 586977598 RRXCYPFKZBDXHN-UHFFFAOYSA-N 449.157 4.550 0 1 IJAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3cc(C)cc(Br)c3[nH]2)cc1 587040823 CJLDPVWCXNJJQH-QGZVFWFLSA-N 446.370 4.920 0 1 IJAF Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c(F)c1 587145013 QGZVPNAFDFQHAF-UHFFFAOYSA-N 445.494 4.875 0 1 IJAF O=C(O)c1cncc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)c1 587587327 NPWRISBELLWAIT-DHLKQENFSA-N 439.423 4.855 0 1 IJAF CCOC(=O)CCC[C@@]1(c2cc(F)c(F)c(F)c2)NCCc2c(OC)ccc(Cl)c21 963271549 VTAIHOIGTIKSDW-QFIPXVFZSA-N 441.877 4.889 0 1 IJAF COc1ccc([C@@]2(CCNc3ccc(C(C)C)cc3)c3nn(C)cc3CCN2C)cc1OC 963955314 PFAFYXGTVJXCQV-MHZLTWQESA-N 448.611 4.794 0 1 IJAF CC(=O)O[C@@H]1C=C(C)[C@H](O)CC=C(C)C[C@@H](OC(=O)C=Cc2ccccc2)[C@@H]1C(C)C 2356628647 ABTYYCVKCHNGBE-GWZVJQKXSA-N 426.553 4.863 0 1 IJAF CC(=O)Nc1cc(-c2ccc(N3CCN(C)CC3)cc2)cn2c(-c3ccc(F)cc3)cnc12 61906517 GMVQYWCZXCFAPI-UHFFFAOYSA-N 443.526 4.518 0 3 IJAF CC(C)(C)n1nnnc1[C@H](c1cccs1)N(Cc1ccc(Cl)cc1)C[C@H]1CCCO1 245227574 PKDQPZHGBXEAQY-QUCCMNQESA-N 446.020 4.914 0 3 IJAF COc1ccc(-c2onc(C(C)(C)C)c2C(=O)NCCc2ccccc2F)c(OC)c1 777233 VIZNIPOVMBYMLI-UHFFFAOYSA-N 426.488 4.768 0 1 IJAF COC(=O)/C(=C\Nc1ccc(Oc2ccccc2OC(C)C)nc1)NC(=O)c1ccccc1 1038846 IPMZFJPPFVFLFE-CAPFRKAQSA-N 447.491 4.517 0 1 IJAF C=Cc1cc(S(C)(=O)=O)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@H](CC(=O)O)CC3 3988032 RIKJRAMLNGTGHN-INIZCTEOSA-N 443.952 4.894 0 1 IJAF Cc1cc(S(=O)(=O)NC2=Nc3ccccc3[C@H](c3ccccc3)N2)c(S)cc1Cl 6013602 CNGIIHARYNMZFO-FQEVSTJZSA-N 443.981 4.596 0 1 IJAF O=C(NCCS[C@@H]1c2ccccc2COc2ccc(C(=O)O)cc21)Nc1ccccc1 13727024 BBBOCMYSWLTTKT-JOCHJYFZSA-N 434.517 4.922 0 1 IJAF CCSc1ccnc(C[S@](=O)c2nc3ccccc3n2CCN2CCCCC2)c1C 13820808 NTKKYYXVVRAMIR-SSEXGKCCSA-N 442.654 4.645 0 1 IJAF COc1ccc(-c2nc([S@@](=O)C(F)(F)C(F)F)[nH]c2-c2ccc(OC)cc2)cc1 28218144 WCAOTVIXPXVNIW-LJAQVGFWSA-N 428.407 4.726 0 1 IJAF S=C(N1CCN(c2ccccc2)CC1)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1 28709454 RNFFFLXJPFAJMW-RUZDIDTESA-N 426.589 4.945 0 1 IJAF COC(=O)c1ccnc(-c2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c(=N)s2)c1 29410689 IGDQMHHXFQBAMM-UHFFFAOYSA-N 449.241 4.587 0 1 IJAF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)N1CCCc2ccccc21 36189288 RRUPVLIBPJJDSA-ZBFYZGAHSA-N 432.608 4.879 0 1 IJAF COC(=O)[C@@](C)([C@H]1CCCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccccc1 40391536 FZNDNNQWEAOJGE-NPMXOYFQSA-N 445.968 4.722 0 1 IJAF COc1nc(NCC(F)(F)c2ccccc2)cc(-c2cccc(C(C)(C)C(=O)O)c2)n1 66252205 MUJSAJMEUKIZNS-UHFFFAOYSA-N 427.451 4.718 0 1 IJAF Oc1cccc(-c2nc3c(NC4CCCCCC4)ncnc3n2CCc2ccccn2)c1 82188211 RIPUVCBNFCJHSL-UHFFFAOYSA-N 428.540 4.971 0 1 IJAF Clc1ccc(CCNc2ncnc3c2nc(C2CC2)n3C[C@@H]2CCCO2)c(Cl)c1 82189462 NLLXJLACHIMKQX-INIZCTEOSA-N 432.355 4.844 0 1 IJAF COCCCNc1ncc(C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)c(-c2cccc(C)c2)n1 82216737 HSTBYOQVFLIFEP-TZEULACYSA-N 436.600 4.701 0 1 IJAF COc1ccccc1[C@@H]1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(Br)cn1 96177253 MOUQUSSXULGVJU-GOSISDBHSA-N 441.329 4.623 0 1 IJAF CC(C)OC(=O)[C@H]1[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H]2CC[C@@H]1N2C 100855992 VQGZQBKAHKWBNQ-CWBXHPNXSA-N 429.507 4.874 0 1 IJAF COc1ccc2c(CNc3ccc4c(C)cc(=O)oc4c3)c(Br)c(=O)oc2c1 103175602 NANFIQVJPULJKE-UHFFFAOYSA-N 442.265 4.591 0 1 IJAF CC(C)N1CCN(c2ccc3c(c2)C(C)(C)c2[nH]c4c(F)c(C#N)ccc4c2C3=O)CC1 114802418 JASDPQZZHYPECB-UHFFFAOYSA-N 430.527 4.579 0 1 IJAF C[C@@H](Oc1cc(F)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1)c1ccccc1 148205403 UQZWANPYQUOQKJ-MRXNPFEDSA-N 433.439 4.824 0 1 IJAF COc1ccc(F)c(OC)c1[C@@H]1C[C@@H](Cl)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 167243874 ILLYINPVJKGWKE-HIFRSBDPSA-N 447.812 4.823 0 1 IJAF COc1ccc(CN2CCN([C@@H](c3ccccc3)[C@H](O)c3ccccc3Cl)CC2)cc1 169330582 QWJJDIPPAHTUMV-IZZNHLLZSA-N 436.983 4.941 0 1 IJAF COc1ccc(Cl)cc1NC(=O)N1CCCN(c2ncccc2C(F)(F)F)CC1 169349275 ORLLCLBYZWKITR-UHFFFAOYSA-N 428.842 4.507 0 1 IJAF [C-]#[N+]c1cccc(-c2ccc3c(c2)[C@@]2(N=C(N)N(C)C2=O)C2(CCC(OC)CC2)C3(C)C)c1 201232615 SHCKAZHSLXTFTN-XINNPMCZSA-N 442.563 4.753 0 1 IJAF O=C1C[C@@H](Cc2nc3ccc(C(F)(F)F)cc3[nH]2)c2c(Br)cccc2O1 587001967 CHIRAEYHVJRMDD-SECBINFHSA-N 425.204 4.980 0 1 IJAF Cn1cc([C@]2(c3cccc(F)c3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cn1 587340727 YYCVNIHFEQLSNJ-NOZRDPDXSA-N 432.426 4.707 0 1 IJAF C[C@@]1(c2sc(N)nc2-c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587609790 DNMTVILQXFBUNZ-HOYKHHGWSA-N 430.485 4.975 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](Cc2nc3ccccc3[nH]2)(C(F)(F)F)N1 587700393 AYXYMEMYMJIYAW-XTZNXHDOSA-N 442.254 4.999 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(C(=O)OC(C)(C)C)CC2(F)F)N1 587723349 XDZDQTSUDWYDDT-BBATYDOGSA-N 449.311 4.594 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(C(=O)c3ccc(F)cc3)cn2C)N1 587729723 DBYGHPXCIBYECE-LAJNKCICSA-N 445.307 4.920 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(C[C@@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)N1 587776625 XLBVCWGDHNQERZ-SNPRPXQTSA-N 439.369 4.880 0 1 IJAF CCOC(=O)C(=C1SCS1)[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587854837 HEKLCWFCBDGWHB-XYZCENFISA-N 432.380 4.550 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H]1CC(=O)N(c2ccc(C)cc2)C1 587864045 WNAGDEKUKXTQEV-HNNXBMFYSA-N 443.425 4.579 0 1 IJAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2csc(Br)c2)N1 963183093 SICCMQLPKBUSSI-NOZJJQNGSA-N 440.668 4.871 0 1 IJAF O=c1c2c3c(sc2ncn1Cc1ccccc1)C[C@H](NCc1ccccc1Cl)CC3 1772590967 ZXJVLNIYTGHITN-GOSISDBHSA-N 435.980 4.807 0 1 IJAF CC(=O)N[C@@H](C)c1ccc(CN2CCc3cc(OCC4CC(F)(F)C4)ccc3C2)cc1 1772633743 WYXMUQAFYDRKGS-KRWDZBQOSA-N 428.523 4.866 0 1 IJAF C[C@H](CNC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1)N(C)C 1772636044 HKSCLTFFVLAVRV-QIXNEVBVSA-N 440.551 4.552 0 1 IJAF CC1=C[C@H](CNC(=O)CCCC(=O)O)[C@H](C(C)C)C[C@@H]1Cc1nc2ccc(Cl)cc2[nH]1 2356287324 GXAUNCFGWQNDMR-LMMKCTJWSA-N 445.991 4.985 0 1 IJAF C[C@@H]1CN=C([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)C1 2356456356 AMBQASAUQJDWKU-YZFMOLANSA-N 427.629 4.871 0 1 IJAF COc1ccc(OC)c(CCNC(=O)c2c(C(C)(C)C)noc2-c2ccccc2OC)c1 775907 JYSRWYHPIWRIAC-UHFFFAOYSA-N 438.524 4.637 0 1 IJAF C[C@H]1CCCCN1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2o1 13589392 AWAROEZGWJEDHM-FQEVSTJZSA-N 432.564 4.989 0 1 IJAF O=C(O)CN1C(=O)S/C(=C\c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)C1=O 13678240 DMOKRASGCJHODN-MLPAPPSSSA-N 431.775 4.740 0 1 IJAF COc1ccc(C(OCCN2CCC[C@H](C(=O)O)C2)(c2ccccc2)c2ccccc2)cc1 13737896 ULTKVXVEPZOEGM-QFIPXVFZSA-N 445.559 4.800 0 1 IJAF CCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncc(Cl)cc1C(=O)O 13832835 SQKIRZKSRXMYJC-UHFFFAOYSA-N 448.914 4.697 0 1 IJAF Cc1c(C(F)(F)F)cnc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn12 13861614 UKACJKIPCOOTMO-UHFFFAOYSA-N 449.429 4.933 0 1 IJAF COc1c(CC=C(C)C)c2c(c3occ(-c4ccc(O)cc4)c(=O)c13)C[C@H](C(C)(C)O)O2 14695761 AEUNDWBCJJXHBZ-HXUWFJFHSA-N 436.504 4.757 0 1 IJAF biogenic,in-vitro Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3F)CC2)c([C@@H](N)C(C)C)c1 28867131 DHQLNQGLDLPYPC-KOSHJBKYSA-N 446.010 4.971 0 1 IJAF Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCOCC5)c4)CC3)cccc2n1 38480598 MADMFYSIRLKAHF-UHFFFAOYSA-N 445.607 4.713 0 1 IJAF COc1cc2c(cc1OC)C(=O)[C@H](CC1CCN(C(=S)Nc3cccc(C)c3)CC1)C2 103277296 BZVPCOWQGMCOFA-LJQANCHMSA-N 438.593 4.866 0 1 IJAF COc1cc(C(=O)O)ccc1OCCCCOc1ccc(C(=O)CC(C)C)c(O)c1C 169351421 XJICBRVIAXTUNH-UHFFFAOYSA-N 430.497 4.874 0 1 IJAF CCOC(=O)Cn1c(C)cc2c1CCc1c-2nc2ccc(O)c3c2c1-c1ccccc1C3=O 586987006 IWCGELHYUJPLCE-UHFFFAOYSA-N 438.483 4.590 0 1 IJAF O=C(NCc1nc2cc(Cl)cc(Br)c2[nH]1)c1cccc(C(F)(F)F)c1 587111568 LHKZWKSAMXXOQS-UHFFFAOYSA-N 432.627 4.928 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3c(F)cc(Cl)cc32)[C@H]1c1ccc(F)cc1 587340756 ZASAYBIEKKRIJU-PGRDOPGGSA-N 427.790 4.530 0 1 IJAF COc1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1OC(C)=O 587353041 PZSUJAJUXPXHKC-UKILVPOCSA-N 436.435 4.740 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Br)cc2C(=O)O)N1 587676272 DQKVNVITGTWNFR-VPTHRUTESA-N 443.110 4.673 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(C(=O)C3CCOCC3)c2)N1 587835853 QWBVNEMHKLGXRO-YEJXKQKISA-N 432.333 4.821 0 1 IJAF Cc1cccc2c1OCCC(Cn1cc(COc3ccc4ccc(=O)oc4c3)nn1)=C2Cl 653764334 DGXJJHUOLSZSSV-UHFFFAOYSA-N 449.894 4.705 0 1 IJAF O=c1c2c3c(sc2ncn1Cc1ccc2ccccc2c1)C[C@H](NCc1ccco1)CC3 1772630751 PZQVNTNIAATNHJ-HXUWFJFHSA-N 441.556 4.900 0 1 IJAF COC(=O)[C@H](C)NC(=O)CC1=C(C)/C(=C/c2ccc(SC)cc2)c2ccc(F)cc21 1772655410 XXRKTIPWNWIANL-PFHZTYADSA-N 425.525 4.943 0 1 IJAF CN(C)C(=O)c1ccc(N(Cc2ccc3ccccc3c2)C(=O)c2ccc(O)cc2O)cc1 1857587738 GVZALBNYLGZCKU-UHFFFAOYSA-N 440.499 4.800 0 1 IJAF C[C@@H]1CN=C([C@H](C)[C@@H]2CC[C@]3(C)[C@@H]4CC(=O)[C@@H]5C[C@H](O)CC[C@@H]5[C@@H]4CC[C@@]23C)C(=O)C1 2356470196 RPQBLCPGCSXJCO-UXLJKBCISA-N 427.629 4.871 0 1 IJAF COc1ccc([C@H]2Oc3c(CC=C(C)C)c(O)cc(O)c3C(=O)[C@H]2O)cc1CC=C(C)C 2356556427 ALCAFLALNBQWMG-JWQCQUIFSA-N 438.520 4.801 0 1 IJAF O=C(NCCc1ccccc1F)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccsc1 769214 AGOWXSFBWSTRMP-CTNGQTDRSA-N 428.916 4.991 0 1 IJAF CC[C@H]1CCCCN1C(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c1c1ccccc1n2C 8595730 JSJXECLZTDUYBW-SFHVURJKSA-N 428.536 4.591 0 1 IJAF COc1ccc2c(c1)c(CC(=O)NCCc1ccccc1)cn2C(=O)c1ccc(Cl)cc1 13809431 ZBYUYLIDYADMNZ-UHFFFAOYSA-N 446.934 4.893 0 1 IJAF CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)CO[C@@H](c1ccccc1CO)C1CC1 38450453 MHUDJPFAKWQGOA-XNMGPUDCSA-N 433.592 4.772 0 1 IJAF C[C@H](CC(=O)OC[C@@]1(CO)C/C(=C/c2ccccc2C(F)(F)F)C(=O)O1)CC(C)(C)C 40874380 XQXQQBOUXDFWOM-VVGSNODYSA-N 442.474 4.772 0 1 IJAF CN1c2ccc(-c3ccc(F)cc3)cc2[C@@H]2[C@@H](CCN2C(=O)c2ccc(F)cc2)[C@H]1CO 95798496 YORGANARHRCIOL-GPUOULLFSA-N 434.486 4.646 0 1 IJAF O=C(O)c1nc2ccccc2n([C@@H]2C[C@@H]3CCC[C@H](C2)N3C23CCCC(CCC2)C3)c1=O 100617128 HQRWWKRMPLZJMJ-YHSYXWOYSA-N 435.568 4.766 0 1 IJAF C[C@H](c1ccccc1)N1C[C@H]2[C@H](NC(=O)[C@](O)(c3ccccc3)C3CCCCCC3)[C@H]2C1 101120217 LRNJBUPZDCHNPN-WERYDISPSA-N 432.608 4.652 0 1 IJAF COc1cc(OC)c2c(-c3ccc(Cl)cc3)c(C(=O)c3nnc(N(C)C)s3)[nH]c2c1 103266720 BVAGTSWSRBKRJB-UHFFFAOYSA-N 442.928 4.654 0 1 IJAF CCC[C@@H](C)COc1ccc([C@H](CNCc2cc[nH]n2)NC(=O)[C@@H](C)c2ccccc2)cc1 145247613 WQKPZLQEUSGKPD-SWYRRKHMSA-N 448.611 4.976 0 1 IJAF Cc1cccc2c1CC[C@@]1(CCc3ccc(-c4cccc(C#N)c4)cc3[C@@]13N=C(N)N(C)O3)C2 146794078 VUJFGKUKYCVRTC-VMPREFPWSA-N 448.570 5.000 0 1 IJAF CC1=C(CC[C@@H](C)CO)O[C@@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]12 169293108 YHGXHXTZNBXLKF-GRJPGZJISA-N 430.629 4.877 0 1 IJAF O=C(N[C@@H]1CCC[C@H]1O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1 169710744 GOBMJAJSTGQFQH-AQNXPRMDSA-N 436.533 4.645 0 1 IJAF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C 255213164 GOMPWPOKPPQMCD-OENDBEBLSA-N 434.661 4.589 0 1 IJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nc1-c1cc(F)cc(F)c1 261093745 DYJYNUIEJNDWJB-SFHVURJKSA-N 446.837 4.635 0 1 IJAF COc1cc(-c2ccccc2)cc([C@H](Cc2ccccc2)NC(=O)[C@H]2CC[C@H](CN)CC2)n1 299858931 FFOGSUWDJVETFB-RSEQLOHWSA-N 443.591 4.922 0 1 IJAF O=S(=O)(c1cc(-c2nc3cncc(Cl)c3[nH]2)ccc1Cl)N1CCc2ccccc21 586954759 GPAWMMDNWHTVMZ-UHFFFAOYSA-N 445.331 4.683 0 1 IJAF Fc1cc2[nH]c([C@@H](c3ccc(Br)cc3)N3CCCC3)nc2cc1-n1cccn1 586985237 LYXGGLYFBGJFRJ-HXUWFJFHSA-N 440.320 4.835 0 1 IJAF Cc1c(Br)cnc2[nH]c(/C=C\c3cccc(I)c3)nc12 587184710 USOFLQADSQSMOQ-WAYWQWQTSA-N 440.082 4.804 0 1 IJAF COc1ccc2c(c1)CC[C@](N)(c1nc3cc(Br)cc(C(F)(F)F)c3[nH]1)C2 587247427 RQQSHHNHMURYCN-GOSISDBHSA-N 440.263 4.696 0 1 IJAF CC(C)COC(=O)N1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587344241 LZNHKNRTBXELKA-OAQYLSRUSA-N 427.472 4.517 0 1 IJAF CCOC(=O)c1sc(N)c([C@@]2(c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)c1C 587410016 KJRBDIQESPZBRS-DEOSSOPVSA-N 436.533 4.615 0 1 IJAF COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1c(N)sc4c1CCSC4)[C@@H](C2)C3=O 587454705 ZVCMCRBIZIBFRB-BXKMTCNYSA-N 435.570 4.819 0 1 IJAF COc1cc(Br)cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1O 587539086 HOCPWGZQYVXJGT-UWJYYQICSA-N 443.249 4.572 0 1 IJAF Cc1c([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)nnn1-c1cccc(Cl)c1 587547519 LZKWFWFQFNBRPG-GBXCKJPGSA-N 447.878 4.812 0 1 IJAF CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1COC(C)=O 587598312 SZWBDSGADNXGBI-RDGATRHJSA-N 434.444 4.557 0 1 IJAF CCOc1ccc(-c2nn(-c3ncnc4ccccc34)c(=O)c3ccccc23)cc1OCC 587670265 UCQNVEHARPTONL-UHFFFAOYSA-N 438.487 4.793 0 1 IJAF COc1cc(Br)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1O 587679765 SFWZSMOHTUPIDI-QPFGOUBPSA-N 445.126 4.689 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)O)(c2ccc(F)cc2F)N1 587724901 MGAFGIZQZDKPTF-APBUJDDRSA-N 428.248 4.509 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(CCC(=O)O)c3ccccc23)N1 587755190 GNOBFDWZZRYPQH-LAJNKCICSA-N 431.305 4.641 0 1 IJAF COc1cc(C[C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OC 587804086 AOTBYFHDLQTLOJ-QKVFXAPYSA-N 438.337 4.606 0 1 IJAF CCOC(=O)c1oc2c(c1C)[C@]1(CCC2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587825876 BKZFLNMUHHTQSF-MQJDWESPSA-N 436.321 4.780 0 1 IJAF O=C(CN1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1)c1ccc(Cl)cc1 653771368 CRJXJJXAAOWDQR-UHFFFAOYSA-N 442.950 4.955 0 1 IJAF O=C(Nc1nccs1)N1CCC(c2nc(C3=NO[C@@H](c4ccccc4)C3)cs2)CC1 653848613 ABHKOTMFSBTGPY-GOSISDBHSA-N 439.566 4.877 0 1 IJAF COc1ccc([C@H]2NCCc3cc(C)c(F)cc32)cc1COc1ccc(C=O)cc1OC 962089152 GFTTVIIWGXIGRB-AREMUKBSSA-N 435.495 4.778 0 1 IJAF COc1cc2c(cc1OC)[C@H](c1c(-c3cc(C)ccc3C)nc3ncccn13)N(C)[C@H](C)C2 962620365 GJTPBYJRPDQEMR-IQGLISFBSA-N 442.563 4.996 0 1 IJAF C[C@]1(c2cc(Cl)nc(Cl)c2N)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962628766 BJKKHIIZYDNQLG-MHECFPHRSA-N 439.390 4.981 0 1 IJAF Cc1oc(C2CC2)nc1CC(=O)Nc1cc(C(=O)c2cn(C(C)C)c3ccncc23)ccn1 1772578948 JHZCKWHZLJKZHN-UHFFFAOYSA-N 443.507 4.598 0 1 IJAF Cc1cc([C@@H]2Nc3ccccc3C(=O)N2C)cc2cc(-c3ccc4c(c3)OCO4)c(=O)oc12 1857748721 CAZWRMSKNVPDGX-XMMPIXPASA-N 440.455 4.693 0 1 IJAF C[C@@H](CO)CCC(=O)[C@H](C)[C@@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356343924 WUCJZZPXANOCFR-RHJKLBETSA-N 432.645 4.799 0 1 IJAF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@]3(O)CC[C@]21C 2356647466 NYMHFYDQBMRBMB-VUEIABNJSA-N 446.672 4.611 0 1 IJAF COc1cc(CC[C@@H](O)CC(=O)[C@H](CCC(C)C)Cc2ccc(O)c(OC)c2)ccc1O 2356779198 OAXKBHYKWDVCBD-NHCUHLMSSA-N 444.568 4.663 0 1 IJAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccc(Cl)cc2Cl)C(=O)[C@@]31C 2108849 AQFHETGBBHLNDO-OAQYLSRUSA-N 430.291 4.723 0 1 IJAF biogenic C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@@]3(C)[C@H]1[C@@H]2C 8035254 QOLRLLFJMZLYQJ-OPKNIHNFSA-N 430.629 4.973 0 1 IJAF COc1cccc(NC(=O)N2CCC[C@H](N3CCC(Cc4ccc(F)cc4)CC3)C2)c1 13443598 KAGQMZHDWWRBEU-QHCPKHFHSA-N 425.548 4.785 0 1 IJAF CCCCCC(=O)c1ccc(OCc2cccc(NC(=O)CC(=O)OC)c2)cc1OC 26393741 NOHRDMKATYRIJX-UHFFFAOYSA-N 427.497 4.539 0 1 IJAF Cc1ccc(CCc2ccsc2S(=O)(=O)Nc2onc(C)c2Br)cc1 28015434 JRGZXJBKZBEYCZ-UHFFFAOYSA-N 441.372 4.701 0 1 IJAF O=C(Nc1ccn(-c2ccc(F)c(C(F)(F)F)c2)n1)c1ccc(Nc2ccncn2)cc1 28953177 FYGMWSWYZJZJRK-UHFFFAOYSA-N 442.376 4.816 0 1 IJAF O=C(/C=C/c1ccc(F)cc1)Nc1ccc(-c2nc3ccc(-n4ccnc4)cc3n2O)cc1 45289517 LNVLMDNWYCBCNC-KGVSQERTSA-N 439.450 4.917 0 1 IJAF COc1ccc(NC(=O)[C@@H](Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)cc1 45355679 FZYMAUQRNZROJG-QFIPXVFZSA-N 431.517 4.953 0 1 IJAF COc1cc(F)ccc1-c1cccc(Cn2ccc3ccc(NC(=O)C(C)(C)CO)cc32)n1 58590541 KVEBRGSWEKDCPX-UHFFFAOYSA-N 447.510 4.856 0 1 IJAF COc1cc(/C=C2\CCCN3C[C@@H](c4ccccc4)CON=C23)ccc1-n1cnc(C)c1 68205884 IFGWJEDKGZEEME-CXSSSTRGSA-N 428.536 4.796 0 1 IJAF COc1cc2nc(N(C)C[C@@H](O)c3ccccc3)nc(NC3CCCCC3)c2cc1OC 82124968 GIFYWCKXFQCYDR-OAQYLSRUSA-N 436.556 4.561 0 1 IJAF CN1CCC[C@H]1CCn1c(-c2ccccc2)nc2c(NCCc3ccc(F)cc3)ncnc21 82186995 MCDXHRZDOFHTIS-QFIPXVFZSA-N 444.558 4.771 0 1 IJAF OC[C@H]1[C@H](c2ccc(/C=C/c3ccccc3)cc2)[C@@H]2CN(Cc3ccncc3)CCCCN12 95874680 RIHDTBIOJCGHMQ-RCEATWDPSA-N 439.603 4.677 0 1 IJAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@H]3[C@@H]1C5 100989886 PFCJBVJVJPUGBT-HKDRDPIHSA-N 430.935 4.912 0 1 IJAF CC(=O)N1[C@@H]2CC[C@@H]1c1c([nH]c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc13)C2 113223158 MAONPXLHUUFYAG-CJFMBICVSA-N 439.515 4.506 0 1 IJAF CCC[C@@H](Nc1cncc(-c2ccc(NC(=O)NCC)c(OC)c2)n1)c1cnccc1C 138390232 KJRZFYFCFSLAPF-LJQANCHMSA-N 434.544 4.950 0 1 IJAF COc1cccc(OC)c1[C@H]1CCCC(=O)N1Cc1cnc(OC(F)F)c(C2CC2)c1 167280754 YSOJTQZCXHMSCR-QGZVFWFLSA-N 432.467 4.831 0 1 IJAF O=Cc1ccc(OCC(=O)NCCCCCCNc2ccnc3cc(Cl)ccc23)cc1 299863221 OXJOXZUSTMTDSQ-UHFFFAOYSA-N 439.943 4.868 0 1 IJAF Cc1ccc(-c2nnc(SCc3nc4ccc(Br)c(F)c4[nH]3)n2C)cc1 586966021 ZFHFERVWCRAEDT-UHFFFAOYSA-N 432.322 4.861 0 1 IJAF Cc1csc([C@@](O)(Cc2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)C(F)(F)F)n1 587094378 QWXXQWYSJIFYRY-FQEVSTJZSA-N 431.439 4.551 0 1 IJAF COc1c(F)cc(-c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)cc1F 587134956 YAWGWJLCTSIKPW-UHFFFAOYSA-N 449.866 4.971 0 1 IJAF OCCc1ccc2nc(CSc3nnc(-c4ccccc4F)n3-c3ccccc3)[nH]c2c1 587152975 JEYPDRPMMSKZPE-UHFFFAOYSA-N 445.523 4.777 0 1 IJAF O=C1Oc2ccc(O)cc2C(=O)[C@@H]1[C@@H](Cc1cc2c3c(cccc3n1)CC2)c1ccccc1 587215838 OCKDUBAQWWGMLZ-LVXARBLLSA-N 435.479 4.783 0 1 IJAF O=C1Oc2c(O)cccc2C(=O)[C@H]1[C@@H](Cc1cc2c3c(cccc3n1)CC2)c1ccccc1 587216665 ITLWPJQRGICEQN-SQJMNOBHSA-N 435.479 4.783 0 1 IJAF CCn1cc(-c2nn(-c3ccc(F)cc3)cc2[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c(C)n1 587384567 MNSQLDVRTNUVIT-QHCPKHFHSA-N 445.498 4.800 0 1 IJAF COc1cc2c3c(c1)O[C@](C)(c1ccc(OCC(=O)Nc4ccccc4C)cc1)[C@@H](C2)C3=O 587431828 HOJAKPXNJGTGOU-KDYSTLNUSA-N 443.499 4.684 0 1 IJAF Cn1cc([C@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1/C=C/C(=O)O 587512987 QVEOJRNRFNFKSL-HSBSSIIGSA-N 427.500 4.911 0 1 IJAF COC(C)(Cc1ccccc1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)OC 587591696 DKBRTHAZVJDFOG-ATIYNZHBSA-N 434.488 4.821 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Br)c3c(c2)OCO3)N1 587679377 FBKBUCRKINXFFW-BCTVWOGZSA-N 443.110 4.703 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]c3ncc(Br)cc23)N1 587684856 QBWBPTFXRAWHLT-BCTVWOGZSA-N 439.126 4.851 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(F)(F)F)(c2ccccc2)N1 587705897 ODFGXXRIWQCTSH-ZMZPIMSZSA-N 430.239 4.888 0 1 IJAF CCOC(=O)C[C@]1(c2ccc(F)c(F)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587724912 MLAUZJRFNMCXJH-BIBXISHDSA-N 442.275 4.597 0 1 IJAF CCC[C@]1(c2cc3c(cc2N)OCCO3)N[C@H](C)Cc2ccc(F)c(Br)c21 587747410 QDEMOZHFBNAFCN-XUSGNXJCSA-N 435.337 4.520 0 1 IJAF Cc1ccc([C@]2(c3cc(C=O)n(C)c3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587751881 BFPXXEDQKWEUBB-IQMFZBJNSA-N 441.344 4.874 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CN(C(=O)OC(C)(C)C)CC(C)(C)C2)N1 587761970 RPQUOVPFDZMHFG-YEJXKQKISA-N 441.385 4.985 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]32)N1 587776152 VIOHDJJDDMHPCB-GIOMHKERSA-N 439.369 4.595 0 1 IJAF CCOC(=O)[C@@H]1C[C@H](C(C)C)CC[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587795220 HZNKMJVZLRXWAQ-WMGWYHAVSA-N 426.370 4.953 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1Cl 587863658 PMEPCIGARMSZSF-UHFFFAOYSA-N 430.835 4.624 0 1 IJAF CC[C@]1(c2ccc[nH]2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963018864 LOFPXDHYLPFIPU-CPJSRVTESA-N 447.922 4.955 0 1 IJAF C[C@]1(c2ccccc2Br)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963175139 LYFHKXIVFABROK-DOTOQJQBSA-N 448.666 4.984 0 1 IJAF Cc1nc2cc(Cl)ccc2nc1Oc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)cc1 1772657927 MIILIHDRRTZTNA-IBGZPJMESA-N 427.888 4.613 0 1 IJAF COc1ccc2c(c1)CC[C@H](Cc1cc[n+](Cc3cccc(Cl)c3)cc1C(C)=O)C2=O 1857538087 WMDZFQSWUOFIIT-OAQYLSRUSA-N 434.943 4.875 0 1 IJAF Cc1cccc(Nc2ncnc3sc4c(c23)CCN(S(=O)(=O)c2cccs2)C4)c1 1857585111 QWQQPYLTGDGHTA-UHFFFAOYSA-N 442.591 4.552 0 1 IJAF CNC(=O)c1cc(Oc2ccc(C3=NN[C@H](c4ccc(Cl)cc4Cl)C3)cc2)ccn1 1857646852 PPSBTIDRFZPTRT-FQEVSTJZSA-N 441.318 4.979 0 1 IJAF COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(N=c3[nH][nH]c4ccccc34)c12 1857747633 ULWKBQXRORRCGI-UHFFFAOYSA-N 439.479 4.742 0 1 IJAF CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@@]21C 2356561061 OGARQWOPYHKQCQ-WZNUOQGCSA-N 436.677 4.527 0 1 IJAF CN[C@@H]1CCC2=CC3=CC[C@]4(C)[C@H]([C@H](C)N(C)C(C)=O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@H]2C1(C)C 2356833531 KHGMPIKCFBZSOQ-KCDAVNOCSA-N 442.688 4.937 0 1 IJAF CCc1nc2c(C)cc(C)nc2n1Cc1ccc(/C(=C\c2nnn[nH]2)c2ccccc2)cc1 13756134 BYOLENWSPREVDN-JCMHNJIXSA-N 435.535 4.761 0 1 IJAF CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C[C@@H](C)N(Cc2ccc(F)cc2)C[C@@H]1C 28530517 MDORNLMADCVHFZ-QZKWLWDQSA-N 443.950 4.572 0 1 IJAF Cc1ccc2c(c1)[C@H](CC(=O)O)CC21CCN(C(=O)NC2C3CC4CC(C3)CC2C4)CC1 45357853 NNJVHRDAROUEEZ-SAHIFPJFSA-N 436.596 4.825 0 1 IJAF O=C(NCc1ccccc1)[C@@H](CCO)N1CCC(C(c2ccccc2)c2ccccc2)CC1 96913524 GFJMOTDXBODBMP-HHHXNRCGSA-N 442.603 4.598 0 1 IJAF CN(CCC=C(c1ccccc1)c1ccccc1)[C@H](CCO)C(=O)NCc1ccccc1 96915156 QHHLOQUILWIHPD-HHHXNRCGSA-N 428.576 4.508 0 1 IJAF O=C1C([C@@H](c2ccccc2)N2CCOCC2)=C(O)[C@H](c2ccccc2)N1c1ccccc1 102979448 PNYYAMINXCXVFC-RPBOFIJWSA-N 426.516 4.660 0 1 IJAF CCc1oc(=O)c(Cc2c(O)c(C(=O)C(C)C)c(O)c(CC=C(C)C)c2OC)c(O)c1C 238732875 GYSWLFAWMXALPD-UHFFFAOYSA-N 444.524 4.574 0 1 IJAF Cc1c(F)ccc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@@H](C)C3)[nH]c12 586969775 ZVJNOPQKACFAIK-KBPBESRZSA-N 437.544 4.860 0 1 IJAF CCOC(=O)COc1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1 586989698 PSRWCDDDNQNGLW-UHFFFAOYSA-N 425.440 4.761 0 1 IJAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2cccc(O)c2[nH]1 586998115 YPQZGLJLGZMFSL-OAHLLOKOSA-N 446.345 4.710 0 1 IJAF Brc1ccc(-c2nc(Cc3nc4cc5c(cc4[nH]3)OCCO5)cs2)s1 587019303 JXFGVCSYJKWVOX-UHFFFAOYSA-N 434.340 4.872 0 1 IJAF Cc1nc(NC[C@H]2CCCO2)sc1-c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587207666 ILFJAEUDCJLLKK-OAHLLOKOSA-N 427.529 5.469 0 1 IJAF CN(C)CCOc1cccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587335540 KBYMPOROKZVWOB-RSXGOPAZSA-N 435.495 4.746 0 1 IJAF CCOC(=O)c1[nH]c2ccccc2c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587589449 OVOLJADPPHTAED-GBXCKJPGSA-N 429.428 4.753 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(C(=O)c3ccccc3)cn2C)N1 587756553 RXMOTBZKVNXDKV-LRTDBIEQSA-N 427.317 4.781 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(CCC(=O)O)c3ccccc23)N1 587756783 MASSXCWXNBYRHG-QKVFXAPYSA-N 431.305 4.641 0 1 IJAF CCOC(=O)C[C@]1(Cc2cccc(C)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587799585 SOXYLYXLVFYRRJ-NYHFZMIOSA-N 434.349 4.822 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nc(C2CC2)cc(C(F)(F)F)n1 587868588 OQDAZTJDXYPFAX-UHFFFAOYSA-N 429.324 4.648 0 1 IJAF O=C1[C@H]2C[C@H]3C[C@@H]1C[C@@](c1nc4cc(OC(F)(F)F)c(Br)cc4[nH]1)(C3)C2 587970060 XTQIPOJZFQFONQ-JIIRDLKHSA-N 429.236 4.871 0 1 IJAF C[C@@]1(c2cc(Cl)nc(Cl)c2N)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962628765 BJKKHIIZYDNQLG-KOSHJBKYSA-N 439.390 4.981 0 1 IJAF CCOC(=O)[C@]1(c2ccc(C)cc2C)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962650186 YNAJBYRSRILPJX-SVEHJYQDSA-N 440.587 4.857 0 1 IJAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@](c3cccs3)(c3cccnc3Cl)N12 962660220 GPYUUXSJDZHTIK-DNQXCXABSA-N 449.963 4.735 0 1 IJAF CC(C)c1nn(C)c2c1[C@]1(CCCC(=O)[C@@H]1CC(=O)c1ccc(Cl)cc1Cl)NCC2 962907754 IPMWVLLVAJOLKN-QMHKHESXSA-N 448.394 4.834 0 1 IJAF CCOc1ccc([C@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1CN(C)C 962948491 AGMVACFEHWULLB-HSZRJFAPSA-N 448.529 4.907 0 1 IJAF CCCN1[C@H](c2nc(Br)c(Br)n2C)c2ccccc2C[C@H]1C 963226824 HYXACHCRNOAFHY-RISCZKNCSA-N 427.184 4.691 0 1 IJAF CCCNc1nccc(N2CC[C@@H](Oc3ccc([C@H](C)C(=O)N[C@H](C)CC)cc3)C2)c1F 1772645091 HCQLDFKWUHMLLW-LVCYWYKZSA-N 442.579 4.719 0 1 IJAF COc1cccc(OC)c1-n1cc(-c2ccccc2Sc2ccc(C(=O)O)cc2)nn1 1857545931 JEUPBYRPSWODMX-UHFFFAOYSA-N 433.489 4.801 0 1 IJAF CC(=O)O[C@@H]1C=C(C)[C@H](O)CC=C(C)C[C@H](OC(=O)C=Cc2ccccc2)[C@H]1C(C)C 2356628648 ABTYYCVKCHNGBE-OUJSJNLKSA-N 426.553 4.863 0 1 IJAF O=C(NCc1ccccc1)[C@@H](c1ccco1)N(C(=O)c1ccccn1)c1ccc(F)cc1 1376601 XUMNPGGOHYHQKV-HSZRJFAPSA-N 429.451 4.518 0 3 IJAF CCCCCCC1=NO[C@@H](c2cccc3ccccc23)[C@H]1C(=O)NCCCN1CCCC1=O 4214863 MNTHNVQRTHNREB-UIOOFZCWSA-N 449.595 4.982 0 1 IJAF COc1ccccc1-c1ccc(C[C@H](NC(=O)Cc2cccc3ccccc23)C(=O)O)cc1 13445225 GAZLEYFYZBZIBV-VWLOTQADSA-N 439.511 4.870 0 1 IJAF Cc1c(C)c2c(c(C)c1O)[C@H](COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)C(C)(C)O2 25964119 LQLNCTJDKPCCRB-ROUUACIJSA-N 441.549 4.545 0 1 IJAF COc1cccc(NC(=O)Cc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)c1 43128940 BFZLDRFGXXMKES-UHFFFAOYSA-N 445.475 4.629 0 1 IJAF O=C(CO[C@@H](c1ccccc1)c1c(Cl)cncc1Cl)N1CC[C@H](c2ccccn2)C1 45384456 NKVKGRYIZBXLPJ-SBUREZEXSA-N 442.346 4.906 0 1 IJAF COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)NC2CCCCC2)[C@H](CO)N3C)cc1 95600586 SWNPATJGLZBUQO-HRNNMHKYSA-N 449.595 4.578 0 1 IJAF Nc1nc(-c2ccc(Cl)cc2)cc(-c2ccc([C@@H]3NC(=O)c4ccccc4N3)cc2)n1 96909917 JNDLJTUNGKYNFT-QFIPXVFZSA-N 427.895 4.900 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 140464021 QOLRLLFJMZLYQJ-FNECAYJVSA-N 430.629 4.973 0 1 IJAF CCn1c([C@@H](C)NS(=O)(=O)c2ccc(Cl)cc2)nc2ccc(C(F)(F)F)cc21 144404617 GZEBDYPIIBQKLB-LLVKDONJSA-N 431.867 4.768 0 1 IJAF in-vitro COc1ccc2[nH]cc(CCNC(=O)c3ccc(CN(C)Cc4ccccc4)cc3)c2c1 169341963 QBQISILWXDSYAB-UHFFFAOYSA-N 427.548 4.781 0 1 IJAF Cc1ccc(C(=O)COC(=O)c2ccc(-n3c(O)c4c(c3O)[C@H]3C=C[C@H]4C3)cc2)cc1C 169718843 RJCAJWHHPQVWLH-OALUTQOASA-N 429.472 4.686 0 1 IJAF O=C(O)C[C@H](NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc(C(F)(F)F)cc1 299818920 APIKKGOIHMESQS-IBGZPJMESA-N 449.473 4.504 0 1 IJAF O=C(Nc1ccc(-c2nc3nc(Cl)ncc3[nH]2)cc1)c1ccc(Br)cc1 586983389 BVSWZOHPEBMFEK-UHFFFAOYSA-N 428.677 4.688 0 1 IJAF CCOc1n[nH]c(-c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)c1Cl 587064547 BXUHFDIUJYPUSD-UHFFFAOYSA-N 425.592 4.666 0 1 IJAF CCOc1n[nH]c(-c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)c1Cl 587064906 IKAGDOHLTGLWIU-UHFFFAOYSA-N 425.592 4.666 0 1 IJAF CCOc1ccccc1[C@](N)(c1nc2cc(Br)cc(C)c2[nH]1)C(F)(F)F 587093458 UPQLXWOTEYEFJM-KRWDZBQOSA-N 428.252 4.797 0 1 IJAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2cc(F)c(F)c(F)c2[nH]1 587107566 LGJCIVSBVXIRJT-LBPRGKRZSA-N 449.376 4.525 0 1 IJAF CN1CCN(c2ccc3nc(-c4ccc(F)c(-c5ccc(C(=O)O)c(F)c5)c4)[nH]c3c2)CC1 587138472 KHEMLIDOZANRJR-UHFFFAOYSA-N 448.473 4.625 0 1 IJAF CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@]23Oc2cc(OC)cc4c2C(=O)[C@H]3C4)cc1 587455542 OFZIDUODJRHLRG-PHXCCWLDSA-N 442.467 4.597 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)N(CCc2scnc2C)c2ccccc21 587495968 QSCAKFQXIUPYMT-RUZDIDTESA-N 448.544 4.560 0 1 IJAF COC(=O)c1sc2ncc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2c1C 587617178 IXGFJRVWAXJJET-RXVVDRJESA-N 447.468 4.800 0 1 IJAF O=C(O)Cc1c(-c2ccc(Br)cc2)[nH]c2c1c(Br)cc1n[nH]cc12 587621066 ODTPBBVSPCIJAG-UHFFFAOYSA-N 449.102 4.863 0 1 IJAF CCOC(=O)[C@]1(c2ccc(Cl)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587705154 WWDQACBUWOGVMJ-NSPYISDASA-N 426.713 4.583 0 1 IJAF CCOC(=O)CCC[C@@]1(C(F)(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587706211 PGKCSFFFVUSOAO-QLJPJBMISA-N 426.248 4.613 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(Cc3ccccc3)CC2(F)F)N1 587715396 CMBPEKAJWDPIDG-JLTOFOAXSA-N 439.319 4.859 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(Br)cnc2F)N1 587738041 JMLJGLPTWDCLNF-ZKANADHPSA-N 432.106 4.683 0 1 IJAF COC(=O)c1ccccc1-n1cccc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587754990 NMTGVJBZOWYWRW-LRTDBIEQSA-N 443.316 4.789 0 1 IJAF COc1ccccc1[C@@H]1CC(=O)C[C@]2(C1)N[C@H](C)Cc1ccc(F)c(Br)c12 587804189 AEKSKNLGCLFPHK-QCPUYCGNSA-N 432.333 4.863 0 1 IJAF COC(=O)c1cc(Br)c2[nH]c(CC3=CCCc4cc(OC)ccc43)nc2c1 587935954 XDDMUPKLGFXIHF-UHFFFAOYSA-N 427.298 4.693 0 1 IJAF CCOc1cc(C(=O)OC(C)(C)C)c(OC(C)(C)C)n1-c1n[nH]c(-c2ccccc2F)n1 587946149 QLEJCVOOCKHNPJ-UHFFFAOYSA-N 444.507 4.933 0 1 IJAF CO/C(O)=C1/C(C)=NC(=S)N[C@H]1c1ccc(OCc2ccccc2)c(Br)c1 621475490 FTXTZTGCHOKLBE-VZCCSQPZSA-N 447.354 4.834 0 1 IJAF CCc1ccc([C@@]2([C@H]3CC[C@@H](C(=O)O)C3)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)cc1 962567743 JWHUNXMNOJRSJV-JDYOITGXSA-N 437.580 4.887 0 1 IJAF CCCN1[C@H](C)Cc2ccccc2[C@]12CCN(C(=O)OC(C)(C)C)C[C@H]2[C@H]1CCOC1 963232032 CCJUMARZSRBYTL-QQRGBMMLSA-N 428.617 4.832 0 1 IJAF Cc1nc2ccc(OCc3cn(-c4cccc(Cl)c4)nn3)cc2c(=O)n1-c1ccccc1 1857607961 MNPYGFPOHQYBRV-UHFFFAOYSA-N 443.894 4.507 0 1 IJAF CC(C)c1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4053510 SCRJDSMBHLVJGS-BFLUCZKCSA-N 428.532 4.752 0 1 IJAF O=c1c(-c2ccc(F)cc2)nc2cnc(Nc3ccccc3)nc2n1Cc1cccs1 4238351 TVRSESIXTBIQCB-UHFFFAOYSA-N 429.480 4.846 0 1 IJAF Cc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](NS(=O)(=O)c4ccccc4)C3)c2C)cc1Cl 8636123 UQHLVLPGBRVFMU-RTBURBONSA-N 441.984 4.842 0 1 IJAF biogenic O=C(OCc1ccccc1)c1ccc(-c2ccc3c(=O)cc(N4CCOCC4)oc3c2)cc1 13677136 PNWQJRFHYNVWHY-UHFFFAOYSA-N 441.483 4.654 0 1 IJAF OC1(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CCCCC4)c3)o2)CCNCC1 27189157 SAMLUEXYGUANPP-UHFFFAOYSA-N 436.531 4.858 0 1 IJAF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)(C)CCC1 29569891 YZWNENMMELSAQI-YDGDKSASSA-N 429.557 4.952 0 1 IJAF CS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(-c3ccco3)c(F)c2)nc1 36338760 UKBRPSTXUQSIBT-UHFFFAOYSA-N 433.411 4.675 0 1 IJAF CCC[C@H](Nc1cncc(-c2ccc(CNC(=O)[C@H]3CCCNC3)cc2)n1)c1ccccc1 38320441 SAQCEPSGGCGGRA-ZEQRLZLVSA-N 443.595 4.713 0 1 IJAF O=C(O)CCCC(=O)OCCc1c(-c2ccccc2Cl)c2cc(Cl)ccc2[nH]c1=O 66111572 YCTUJRCHORQQEE-UHFFFAOYSA-N 448.302 4.843 0 1 IJAF CC[C@H]1C[C@H](C(=O)NCc2cccc(C)n2)CN(Cc2nc(-c3ccccc3)oc2C)C1 71333977 DWHZRFMVWCPXSM-UNMCSNQZSA-N 432.568 4.518 0 1 IJAF O=C(NC1CC1)c1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12 72176179 GZQUZKPBWQXSNS-UHFFFAOYSA-N 445.486 4.609 0 1 IJAF Cc1ccc2c(c1)C[C@@H]1CN(Cc3csc(N)c3C(=O)c3ccc(Cl)cc3)CCN21 96914666 ZAIRAMNWUYUAGT-HXUWFJFHSA-N 437.996 4.770 0 1 IJAF Cc1ccc(Nc2cnn(C34C[C@@H]5C[C@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1 100459041 ICVUBHLWKLCOEP-SNTCSEMISA-N 427.932 4.719 0 1 IJAF CCO[C@@]12Cc3c(oc4ccccc34)[C@H]3Oc4c(O)ccc5c4[C@]31CCN(CC1CC1)[C@@H]2C5 100579508 WGBLEWOROOAZNK-ZTHQAGOMSA-N 443.543 4.882 0 1 IJAF COc1cc(Br)cc(-c2noc([C@@H]3CCCN3Cc3ccccc3)n2)c1OC 103288395 UNXDPJROINEVBA-KRWDZBQOSA-N 444.329 4.853 0 1 IJAF C[C@@H](c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N1CC[C@@H](C(=O)C2CC2)[C@@H](C)C1 169356947 YVWHDKFLWYUPML-XGHQBKJUSA-N 433.527 4.523 0 1 IJAF CCOc1ccccc1[C@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169694955 FGVLJAQVFYZUDP-YADHBBJMSA-N 446.503 4.629 0 1 IJAF COc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2c2nc(O)cs2)cc1 169726310 RNVJXTDROUJRKH-QGZVFWFLSA-N 430.327 4.976 0 1 IJAF CCCCCCC1=NO[C@H](c2cccc(OCC)c2)[C@H]1C(=O)NC[C@@H](O)c1ccccc1 299877429 HGXYZSWOCUJRAI-DSNGMDLFSA-N 438.568 4.949 0 1 IJAF Cc1cnc(Cl)c2[nH]c([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)nc12 586962798 ZLLVVDWWXHPKMZ-UAGQMJEPSA-N 430.961 4.614 0 1 IJAF O=S(=O)(Nc1ccccc1-c1nc2cc(F)c(F)c(F)c2[nH]1)c1cc(F)ccc1F 587139894 AEPVZUBLMGVLNR-UHFFFAOYSA-N 439.365 4.726 0 1 IJAF CC(C)Oc1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2c1 587172040 XCHGDQNOAONMRW-UHFFFAOYSA-N 425.485 4.957 0 1 IJAF O=C(N[C@@H]1CC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1)OCc1ccccc1 587337081 OJJCFOZGMQHCRL-MVERNJQCSA-N 447.462 4.718 0 1 IJAF COC(=O)c1ccc(COc2ccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2OC)cc1 587399066 HNTFKNSWDWRAOF-HSZRJFAPSA-N 447.487 4.658 0 1 IJAF COc1cc2c3c(c1)O[C@@](c1ccc(Br)cc1)(c1ccccc1N)[C@@H](C2)C3=O 587421009 YUXGTIXPFYWLMN-MBSDFSHPSA-N 436.305 4.731 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1c(Cl)cc(Cl)cc12 587554922 YHSRWQLSPIQSFX-KKSFZXQISA-N 428.227 4.508 0 1 IJAF C[C@]1(Cn2nc(C(F)(F)F)cc2C2CC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587558878 XXPANCAMNNNHHG-SIKLNZKXSA-N 444.409 4.905 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCCc1c2cnn1-c1ccc(F)cc1 587574413 ZQMKIFWFJKIEPY-BVAGGSTKSA-N 442.446 4.910 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(-c2ccccc2)nc2ncccn12 587590119 XYCPDOWUDRRHOQ-CJFMBICVSA-N 435.439 4.805 0 1 IJAF CC[C@@]1(CC(=O)Oc2cccc(OC)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598963 CNQNQMJSASKGKP-RDGATRHJSA-N 434.444 4.507 0 1 IJAF CCOC(=C[C@@]1(C(F)(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21)OCC 587700349 ASFNFIUMSVCYSL-MGPLVRAMSA-N 426.248 4.794 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H]2CCN(C(=O)OCc3ccccc3)C2)N1 587762944 VOLZVSXDLLNDLZ-DAESXHAQSA-N 447.348 4.822 0 1 IJAF Oc1cc(-c2ccccc2F)c(O)n1-c1cc(Br)cnc1Br 587939602 GWJIWWREHFSFIY-UHFFFAOYSA-N 428.055 4.615 0 1 IJAF CCOC(=O)C[C@]1(c2ccc(NC(=O)OC(C)(C)C)cc2)NCCc2cc(C)c(F)cc21 962148710 UKMBGIUGPCWDPL-RUZDIDTESA-N 442.531 4.824 0 1 IJAF O=Cc1ccc2oc([C@]3(c4ccc(Cl)cc4)N[C@H](C(=O)O)Cc4cccc(F)c43)cc2c1 962896179 JGLRILTXWXGMAP-CPJSRVTESA-N 449.865 4.929 0 1 IJAF COc1ccccc1CC[C@@]1(c2ccc(C)c(C)c2)N[C@H](C(=O)O)Cc2cccc(F)c21 962898861 GDAJKXLYJWHFHP-HOFKKMOUSA-N 433.523 4.926 0 1 IJAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@]2(CCc3c(Cl)cc(F)cc32)N1 962926920 OFJKNLXLSCLHNN-LADGPHEKSA-N 439.870 4.766 0 1 IJAF O=C(O)[C@]1(Cc2cccc(Nc3cc[nH]n3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1 1772620977 LFVVQRUJKSZURN-VVONHTQRSA-N 444.894 4.976 0 1 IJAF Fc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCc3c([nH]c4ccccc34)C2)cc1 1857764043 JLGAJEHOQKRGPM-XMMPIXPASA-N 430.531 4.946 0 1 IJAF O=C(c1ccc2[nH]ccc2c1)N1CCC2(CC1)CC(=O)N(c1ccc(C(F)(F)F)cc1)C2 1857768239 ZQIHKUNWDHPQDT-UHFFFAOYSA-N 441.453 4.846 0 1 IJAF CC(=O)Nc1ccc(-c2ccnc3c2C[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)O3)cc1 61903812 VFSJJNSXOOZGNG-FQEVSTJZSA-N 441.409 4.668 0 3 IJAF CCOc1ccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccccc2OC)cc1 767546 SSFDMHXKCUBKKW-AOYPEHQESA-N 444.531 4.545 0 1 IJAF COC(=O)c1sc2nc(CN3CCC[C@@H](C)C3)ccc2c1NC(=O)c1ccc(C)s1 12155174 KONNWOXJAFWQSU-CYBMUJFWSA-N 443.594 4.937 0 1 IJAF C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OCc2ccc(F)cc2)C1 26491775 BJHHGFRLJBTPMS-BKIITAIPSA-N 428.544 4.962 0 1 IJAF O=C(c1ccncn1)N1CCC2(CCN(Cc3cccc(Oc4ccccc4)c3)CC2)CC1 29133131 GDZWYFZOGVMUEB-UHFFFAOYSA-N 442.563 4.787 0 1 IJAF Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCN(C(=O)OCc1ccccc1)C2 29568485 GULCAVRIFKAGBA-UHFFFAOYSA-N 426.925 4.910 0 1 IJAF CN1c2ccc(OC(=O)NCc3ccccc3)cc2[C@]2(C)CCN(CCc3ccccc3)[C@H]12 49035745 GIMROWNJLOPMDK-XCZPVHLTSA-N 441.575 4.957 0 1 IJAF CC(C)CCC(=O)[C@@H](C)[C@@]1(O)[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 71316801 NADGMNRIXBCKSF-SCDYPVRCSA-N 432.645 4.653 0 1 IJAF Fc1cccc(CCNc2ncnc3c2nc(-c2ccccc2)n3CCc2ccccn2)c1 82179423 UMOSOSUEIIQIMU-UHFFFAOYSA-N 438.510 4.925 0 1 IJAF O[C@H]1C[C@@H]2CCCC[C@H]2C[C@H]1N1CCC(c2ccccc2I)CC1 84655051 ZORGJQSIYWHYSL-PZBISTMVSA-N 439.381 4.800 0 1 IJAF CO[C@H]1Cc2sc([C@@H](O)c3ccccc3)cc2C2(CCN(Cc3ccccc3)CC2)O1 84757074 UMYWBSZKHRPVCV-RPBOFIJWSA-N 435.589 4.866 0 1 IJAF CC(C)(C)NC(=O)[C@H](c1ccsc1)N(C(=O)Cc1cccnc1)c1ccc(F)cc1 139053671 YRDMBZDUMUSVDL-NRFANRHFSA-N 425.529 4.514 0 1 IJAF CCOc1cc(-c2oc3cc(OC)c(OC)c(OCC)c3c(=O)c2OCC)ccc1OC 139629745 KWNWDCOYYOOZJX-UHFFFAOYSA-N 444.480 4.682 0 1 IJAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(-c3cnn(C(C)C)c3)c2n1 207622766 VXHXSDDXZINUPL-UHFFFAOYSA-N 440.511 4.622 0 1 IJAF COc1cc2nc(-c3cccc(Nc4nc(-c5ccccn5)cs4)c3)[nH]c2cc1OC 587021209 KXOGTYWBWLIPOY-UHFFFAOYSA-N 429.505 5.509 0 1 IJAF Cn1nc(-c2nc3cc4c(cc3[nH]2)OCO4)c2c(-c3cccc(OC(F)F)c3)ccnc21 587130067 DOFOABGGWJIXLR-UHFFFAOYSA-N 435.390 4.509 0 1 IJAF O=S(=O)(O)c1ccc2nc([C@@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c2c1 587159670 SIUVPZRKMDKFTK-IBGZPJMESA-N 432.860 4.771 0 1 IJAF FC(F)(F)c1ccc(-c2nc3cc4c(cc3[nH]2)OCCO4)c(I)c1 587178519 DJBMXVSKMLUIHF-UHFFFAOYSA-N 446.166 4.625 0 1 IJAF O=C1c2ccccc2-c2cc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)nc3cccc1c23 587209175 MEKISHPELGIXGP-UHFFFAOYSA-N 440.524 4.898 0 1 IJAF CCOC(=O)C[C@@]1(c2cccc(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587329902 DNQXXHIXUIUFIZ-NOZRDPDXSA-N 438.426 4.878 0 1 IJAF CCOC(=O)C[C@@]1(c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587331475 HIOQEDLYVUJYKM-ZCYQVOJMSA-N 438.426 4.878 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1cc(Br)cc(C(F)(F)F)c1O)[C@@H](C2)C3=O 587420382 KOOOFDQJULMIPI-BTDLBPIBSA-N 429.188 4.671 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1c(F)ccc(I)c1F)CC2=O 587470267 GIFGRUOFOOGCIU-OAHLLOKOSA-N 444.215 4.934 0 1 IJAF CCOC(=O)C[C@@]1(c2ccc(OC)c(C)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587595373 RKSMWIPPDDXZJI-BVAGGSTKSA-N 448.471 4.520 0 1 IJAF COc1cc2c(cc1OC)[C@@]1(CC2(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587600188 MTOKEEIXNFDMQZ-BKMJKUGQSA-N 432.472 4.948 0 1 IJAF CCOC(=O)CCC[C@@]1(C(F)(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587704318 IOTIKWSRKHLVPC-MGPLVRAMSA-N 426.248 4.613 0 1 IJAF COc1cccc(-c2ncc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cn2)c1 587770638 AYSUZJTXGXVWGL-YUNKPMOVSA-N 428.305 4.677 0 1 IJAF Cc1ccc(Sc2ncccc2[C@@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963219121 CRTJMYJNWUKCCY-GOTSBHOMSA-N 427.529 4.778 0 1 IJAF O=C(NCCOC(F)(F)F)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772639397 RIVVRINDGCXJJO-UHFFFAOYSA-N 445.319 4.707 0 1 IJAF COc1ccc(C(=O)[C@@H]2C(=O)O[C@@](C)(CCC=C(C)CC(=O)CC(C)C)[C@@H]2C)c(O)c1 2356476785 JVVWSQVKHUCTND-SEIFXHLTSA-N 430.541 4.883 0 1 IJAF C[C@@H]([C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](O)C[C@H](CO)C(C)(C)O 2356787041 BFMCGCIIJRFLCV-BICASVGFSA-N 448.688 4.693 0 1 IJAF Cn1nc(-c2ccc3ccccc3c2)cc1[C@@H]1CN2CC[C@H]1C[C@H]2CNCc1ccco1 2356818117 DQPHCYQLGVMWFR-UMXIMWEHSA-N 426.564 4.801 0 1 IJAF COc1ccc(NC(=O)c2cccc(N3C(=O)N[C@@H]4C[C@@]3(C)Oc3ccccc34)c2)cc1 8680374 HSBLQPSTOBUDTJ-PXDATVDWSA-N 429.476 4.717 0 1 IJAF Cc1ccc(CCc2sccc2S(=O)(=O)Nc2onc(C)c2Br)cc1 13815749 YRPDIYSYXUCGAU-UHFFFAOYSA-N 441.372 4.701 0 1 IJAF CCC(C)(CC)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 27895267 OKOKBYYKKPVXFH-GLFZMXHESA-N 432.601 4.976 0 1 IJAF Cc1cc(C(=O)NCc2ccccn2)nn1Cc1cc(Cl)ccc1OCc1ccccc1 29042940 UQQFUUMTYQXRHJ-UHFFFAOYSA-N 446.938 4.797 0 1 IJAF Cc1ccc(/C=C2\CS(=O)(=O)C[C@H]3C2=NN(CC(F)(F)F)[C@H]3c2ccc(C)cc2)cc1 29254287 YGTWKRBYOQRQGL-WNIXFANNSA-N 448.510 4.707 0 1 IJAF O=C(Cc1ccccc1)Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3 40979392 QNNHAMSIOKPMIM-XNFLFYSQSA-N 445.603 4.808 0 1 IJAF CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(-c3ccncc3)n2)cc1 43120890 PGYJINWZLJSDIT-UHFFFAOYSA-N 431.525 4.813 0 1 IJAF CC(=O)NCCNc1ncc(-c2nc(-c3ccccc3)c(C)o2)c(-c2ccccc2C)n1 82177670 PCTCGGRTMLJSRI-UHFFFAOYSA-N 427.508 4.630 0 1 IJAF CCN(CC)[C@@H]1[C@@H]2[C@@H](CN(Cc3ccccc3)[C@H]2c2ccc(Br)cc2)[C@H]1CO 84671461 SHPCAECDGCBRNC-JTKSJCOOSA-N 443.429 4.571 0 1 IJAF COc1ccc(-c2cc(C(=O)O)sc2-c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-] 137967813 BYPYKRFSNOZLCD-UHFFFAOYSA-N 445.449 4.723 0 1 IJAF CCN(c1cc(C(=O)N[C@@H](C)c2cnccn2)cc(-c2ccc(C)cc2)c1)c1cnccn1 144102262 DPIQLPGIJVWHPW-IBGZPJMESA-N 438.535 4.891 0 1 IJAF CC(C)Oc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(N2CCCC2)cc1 169696258 JZRKCVKMAIYJOI-BJKOFHAPSA-N 448.563 4.572 0 1 IJAF CC(C)OC(=O)c1ccccc1-c1ccc2c3[nH]ncc3c(=O)n(CC(F)(F)F)c2c1 205508394 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444.409 4.964 0 1 IJAF CC(C)(C)OC(=O)N1CCC([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587583880 VOCJTCGNNSWWIR-CJFMBICVSA-N 439.508 4.760 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1 587596670 SJAPNPBXWJIMTC-RPLLCQBOSA-N 445.515 4.960 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(F)cc2)(c2cccnc2N)N1 587729902 DYBAAPZUHGOYDT-LAJNKCICSA-N 430.296 4.531 0 1 IJAF CCOc1ccc([C@@]2(CCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587800889 HWCLVPNJEASTML-LRTDBIEQSA-N 436.321 4.630 0 1 IJAF COc1cccc([C@H](C)Cc2nc3c(Br)cnc(Br)c3[nH]2)c1 587932012 RFZCAEDDZLVKDI-SECBINFHSA-N 425.124 4.838 0 1 IJAF COc1ccc(-n2cc(-c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)nn2)cc1 653806093 XEPRHGSBCQFYCW-UHFFFAOYSA-N 435.491 4.847 0 1 IJAF COc1ccc2c(c1OC)[C@@](CC(=O)c1cc(C)ccc1O)(c1ccco1)N(C)[C@@H](C)C2 962634107 PVAOTGLTZOCMFM-MRDQGFSESA-N 435.520 4.704 0 1 IJAF CNC(=O)c1cc([C@]2(c3ccc(F)cc3F)NCCc3cccc(-c4ccccc4)c32)c[nH]1 962665983 SEMWRGMAUXDNRF-HHHXNRCGSA-N 443.497 4.757 0 1 IJAF COc1cccc2cc3c(nc12)[C@@](CC(=O)c1cc(C)ccc1O)(c1ccccc1)NCC3 963059101 SGCATAFXIDCILB-MUUNZHRXSA-N 438.527 4.920 0 1 IJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@H]2CC[C@@H](C)N(C)C(=O)OCC[Si](C)(C)C 963612561 SHQQSKGIPCOVIW-LMMKCTJWSA-N 436.669 4.854 0 1 IJAF C[C@]1(F)CC(F)(F)[C@@](C)(c2cc(NC(=O)c3nc(CF)cs3)ccc2F)NC1=N 1772608149 NSOJAQHWGSHYBF-DLBZAZTESA-N 432.418 4.553 0 1 IJAF Cc1cccc(-c2ocnc2C(=O)Nc2cnn(CCOc3ccc4nc(C)oc4c3)c2)c1 1772613100 WJDJRYYCIQVORN-UHFFFAOYSA-N 443.463 4.627 0 1 IJAF COc1ccccc1OCCNCC[C@H]1CO[C@H](C(c2ccccc2)c2ccccc2)O1 1857600545 MOASQPGFCMBGLO-HOFKKMOUSA-N 433.548 4.627 0 1 IJAF N=c1sc2cc(OC(F)(F)F)ccc2n1CCn1cc(-c2ccccc2Cl)nn1 1857630318 LDYTZSBXVCDGCA-UHFFFAOYSA-N 439.850 4.693 0 1 IJAF CO[C@@H]1CC(=O)[C@@H]2[C@H]3[C@H]4CC[C@]56CC[C@H](Cc7ccccc7)[C@@H]5C=CC[C@](C4)([C@@]36C)[C@@]12O 2356321473 RBCUVPYCRKFFEP-RVDFTJIWSA-N 432.604 4.973 0 1 IJAF CC=C(C)C(=O)N[C@@H]1C=C2CC[C@H]3[C@@H]4CC[C@@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1O 2356390577 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4.881 0 1 IJAF O=C(Nc1nc(-c2ccccc2)cs1)N1CCN(c2nc(-c3ccccc3)ns2)CC1 40423190 ZRXBBOAIQLVJAU-UHFFFAOYSA-N 448.577 4.683 0 1 IJAF CC(C)Oc1ccc2c(c1)c(C1=C(Cl)CN(C)C1)cn2S(=O)(=O)c1ccccc1 72177241 DOXISHUNTFXPQC-UHFFFAOYSA-N 430.957 4.561 0 1 IJAF Fc1cccc(CCNc2ncnc3c2nc(-c2ccoc2)n3CCc2ccccn2)c1 82179555 AASVETWBZUBKQA-UHFFFAOYSA-N 428.471 4.518 0 1 IJAF c1ccc(CCCNc2ncnc3c2nc(-c2cccnc2)n3CCc2ccccn2)cc1 82179878 GAEFVPJEKDJLSA-UHFFFAOYSA-N 435.535 4.571 0 1 IJAF CCCCCNc1ncnc2c1nc(C[C@@H](C)c1ccccc1)n2CCCN1CCCC1=O 82186803 BDWORNTVWKIVKI-HXUWFJFHSA-N 448.615 4.787 0 1 IJAF CC(=O)Nc1ccc(OC(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 84758321 KKJGZQLDZLEPDF-UHFFFAOYSA-N 444.531 4.792 0 1 IJAF CCOC(=O)C1=CN(Cc2ccccc2Cl)C=C(C(=O)OCC)C1c1ccc(O)cc1 95597054 ZKFDFDKFRNQIQH-UHFFFAOYSA-N 441.911 4.539 0 1 IJAF CC(C)Oc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169695687 PVPQMQZFOAZKLA-PKTZIBPZSA-N 446.503 4.627 0 1 IJAF CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(-c2ccc3c(c2)OCO3)nc2ccc(OC)cc12 261122683 JTIOYXKZXOONCA-FFKITBNYSA-N 446.547 4.793 0 1 IJAF COc1ccc2c(C)c(CCc3nc4ccc(Br)c(O)c4[nH]3)c(=O)oc2c1C 586917010 BMXGEKUFYCMTMS-UHFFFAOYSA-N 443.297 4.548 0 1 IJAF CC(=O)c1ccc2nc(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)[nH]c2c1 586964144 WIXNWCJLCHOBMK-UHFFFAOYSA-N 439.928 4.550 0 1 IJAF FC(F)(F)Oc1ccc2nc(CCn3ncc4cc(Br)ccc43)[nH]c2c1 587004055 ZNSKVBIWZYFXFM-UHFFFAOYSA-N 425.208 4.816 0 1 IJAF O=C1CCc2cc3nc([C@@H]4C[C@@H]5CCCC[C@H]5N4C(=O)Cc4ccsc4)[nH]c3cc2N1 587026919 NPDSRIXRONEGLI-DQLDELGASA-N 434.565 4.584 0 1 IJAF O=C1C[C@H](c2ccc3[nH]nc(I)c3c2)Oc2c1ccc1c2CCCC1 587503723 IEEYXPJWOBHAJA-GOSISDBHSA-N 444.272 4.753 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1c2ccc(Cl)c1Cl 587555219 ZJLIAMPNCKTXJM-BTYIYWSLSA-N 428.227 4.508 0 1 IJAF CC(C)(C)OC(=O)Nc1cccnc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577638 LDFFRDBNQPEQPD-AVRDEDQJSA-N 434.448 4.837 0 1 IJAF C[C@@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587581538 HWFWZYHXNBIDDP-YOQPTCTGSA-N 425.481 4.512 0 1 IJAF CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1C[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587596013 QQDVVLAWYWZAGW-HADUYHBWSA-N 437.492 4.512 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(c2cc(F)cc(F)c2)N1 587733241 QAPZYNVHFGWRGJ-GIGQVBGESA-N 428.248 4.509 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(OCc3nccn3C)cc2)N1 587754244 LAKOTCCIBMUJDU-FPTDNZKUSA-N 444.348 4.698 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H]2CCCN(C(=O)OC(C)(C)C)C2)N1 587759849 HQPQFGWQHBXCHB-UVBSCNOISA-N 427.358 4.811 0 1 IJAF CC(C)N1C=C(C(=O)O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587773540 ZKUIWVXEYRYEGN-DMZKTXOQSA-N 445.332 4.563 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](C(=O)c2ccccc2)c2ncc[nH]2)N1 587791698 MNHYJLLBGJJFSC-JLBUNGTFSA-N 428.305 4.553 0 1 IJAF CC(C)C[C@@]1(C2C(=O)CC(C)(C)CC2=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587822154 JBEJSIBDABVRJE-WHEQGISXSA-N 438.381 4.938 0 1 IJAF Cc1c(F)ccc2c1[C@](c1c[nH]c(C(=O)NC3CCCC3)c1)(c1ccccc1F)NCC2 962375657 OIHMHJCYXJPPOC-SANMLTNESA-N 435.518 4.711 0 1 IJAF FC(F)(F)c1cccc2c1[C@](c1ccccc1)([C@H]1CCCCN1)NCC21CCOCC1 962954081 KXYGVRKBFPWNOT-QPPBQGQZSA-N 430.514 4.743 0 1 IJAF O=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CC[C@H](F)C3)ccc12 1857554585 PYQGFKNDEHIFLC-AWEZNQCLSA-N 425.882 4.992 0 1 IJAF COc1cc2c(cc1OCCCC(=O)Nc1ccc3occc3c1)N=C[C@@H]1CCCN1C2=O 1857564987 SWCCOVNIEZUEOK-SFHVURJKSA-N 447.491 4.560 0 1 IJAF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@]1(O)[C@H](O)[C@H]3O 2356539311 JYZONTNDJOOGSM-IUDDNIQBSA-N 446.672 4.611 0 1 IJAF CC(=O)Nc1cccc([C@@H](CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1 599446 FCEBQYDCYXPCAL-JOCHJYFZSA-N 448.394 4.790 0 1 IJAF CC(=O)c1ccc(-c2cc(NS(=O)(=O)c3ccc(C)cc3C)c(C(=O)O)s2)cc1 3654627 OGAHZDMHUZJUCM-UHFFFAOYSA-N 429.519 4.734 0 1 IJAF O=C(Nc1cccc(O)c1C(=O)O)c1ccc(Br)c(Oc2ccccc2)c1 12341155 DZBMWOJXZNLVRL-UHFFFAOYSA-N 428.238 4.898 0 1 IJAF CN(C)CCc1cn(S(=O)(=O)c2ccccc2)c2ccc(OCc3ccccc3)cc12 13864760 PLQFOHQKYPNKGC-UHFFFAOYSA-N 434.561 4.561 0 1 IJAF O=C(NCCCNCc1ccc(OC(F)(F)F)cc1)Nc1ccc(C(F)(F)F)cc1 28396092 KSMHECINVNJLPK-UHFFFAOYSA-N 435.368 4.905 0 1 IJAF CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(C(F)(F)F)cc4)[nH]c3c2)ccn1 40913734 LZVVSWVIESQYLD-UHFFFAOYSA-N 427.386 4.872 0 1 IJAF O=C(Nc1ccccc1)Nc1ccc(-c2nn(CCO)cc2-c2ccnc3[nH]ccc23)cc1 49114737 SJHYJOUKZAHFOM-UHFFFAOYSA-N 438.491 4.730 0 1 IJAF O=c1c(Br)c(OCCc2ccccc2)cnn1-c1c(Cl)cccc1Cl 49784411 YIDQCZHFSBKGQX-UHFFFAOYSA-N 440.124 4.923 0 1 IJAF CCN1C(=O)SC[C@H]1[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)/C=C\C=C\CC/C(C)=C\C(=O)O2)O1 64573983 UHBLVXMFQQHCOH-OEHJBKSGSA-N 449.613 4.592 0 1 IJAF CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(OCc4ccccn4)cc3)ncc21 87723457 HBAXHVRVIHMVIE-UHFFFAOYSA-N 438.491 4.552 0 1 IJAF O=C(c1cccc(F)c1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95874392 MTDHGYGNXMBEAG-QKDODKLFSA-N 444.550 4.558 0 1 IJAF CCOC(=O)N[C@H]1CC[C@H](CCN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)CC1 101505828 IQAAMALQRNVNHH-RVWIWJKTSA-N 441.538 4.518 0 1 IJAF COc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)nc(-c3ccncc3)n2)cc1 169351922 YFQNRWWSTKOIIE-UHFFFAOYSA-N 429.476 4.907 0 1 IJAF CCN(C(=O)c1cc(C)ccc1-c1ncccn1)[C@@H](C)Cc1noc(-c2ccc(F)cc2)n1 210452706 NOGNYOCHJGNNCS-KRWDZBQOSA-N 445.498 4.734 0 1 IJAF COc1cnccc1-c1nc(NC[C@@H](N)Cc2ccccc2)c2c3c(sc2n1)CCCC3 223675544 SWOYVYPLGGFFAG-KRWDZBQOSA-N 445.592 4.623 0 1 IJAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cnc(C(F)(F)F)[nH]c-4n3)cc2F)c1 587144412 WFBXISRURGEUFV-UHFFFAOYSA-N 432.333 4.503 0 1 IJAF O=S(=O)(Nc1cc(-c2nc3ccc(Cl)nc3[nH]2)ccc1Cl)c1ccc(F)cc1 587171730 UZHQAJHIFZFERI-UHFFFAOYSA-N 437.283 4.872 0 1 IJAF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(F)cc2[nH]1)OCc1ccccc1 587203566 LNBWZYANMYIVRN-QFIPXVFZSA-N 447.466 4.803 0 1 IJAF C[C@]1([C@H]2CN(Cc3ccccc3)CCO2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342496 FBAWKKKLNMRPOE-RGSZASNESA-N 447.506 4.550 0 1 IJAF COc1cc2c3c(c1)O[C@@](C[C@H](C)CC(=O)O)(c1ccc(Br)cc1)[C@@H](C2)C3=O 587416436 AWXDZQTYYOZRHL-WAQMSGSHSA-N 445.309 4.602 0 1 IJAF COc1cc2c3c(c1)O[C@@](c1cc(C=O)n(C)c1)(c1ccc(Cl)cc1Cl)[C@@H](C2)C3=O 587417655 DSQSDCAAIDGBMA-MBSDFSHPSA-N 442.298 4.844 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1(C)C 587581173 GOPGBINGKHWLJT-MHECFPHRSA-N 425.481 4.512 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C2=COCC2)(C(F)(F)Br)N1 587704914 LEOLHPDHSANNRI-CLAHSXSESA-N 441.085 4.610 0 1 IJAF COCCOCCCc1cccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587798742 ZACPXGPWDZDZTB-QRQCRPRQSA-N 436.365 4.807 0 1 IJAF COC(=O)c1ccc2c(c1)CCCC[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587808159 NJNCLLISNZNDNP-DMZKTXOQSA-N 432.333 4.879 0 1 IJAF Cc1c(F)ccc2c1[C@@H](c1cc(Br)cc(I)c1)NCC2 962296192 FKYUQKHKIGTLBN-MRXNPFEDSA-N 446.101 4.736 0 1 IJAF COC(=O)c1cccc(OCCOc2cccc([C@H]3NCCc4ccc(F)c(C)c43)c2)c1 962375685 ONBMTWMMDLDZNX-RUZDIDTESA-N 435.495 4.614 0 1 IJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(c1ccccc1)C(OC)(OC)c1ccccc1 963606603 IOTIFUYBPAFQII-NIYFSFCBSA-N 433.548 4.627 0 1 IJAF C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCNCC4)cc3)ccc2Cl)c1 1857568169 MRTOVCAXMUXNBO-UHFFFAOYSA-N 449.942 4.805 0 1 IJAF CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)[C@@H]3C(=O)C[C@@H](c4ccoc4)[C@]3(C)CC[C@H]21 1857593208 IOUNSQHQRUORKP-JEPMAGHTSA-N 426.553 4.654 0 1 IJAF COc1ccc(-c2nc(O)c3ccccc3n2)cc1OCC(=O)Nc1ccccc1Cl 1857593423 OFORZMQZNDMRKZ-UHFFFAOYSA-N 435.867 4.682 0 1 IJAF COC(=O)c1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CNCc4ccccn4)C=C3C)[nH]c2c1 2356481880 CPFXLWMILRUXGE-XJUOHMSHSA-N 446.595 4.931 0 1 IJAF C[C@H](CCC[C@@](C)(O)CO)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356637356 QGFLDSRGMOKMKF-XCCHZPMPSA-N 436.677 4.527 0 1 IJAF CCOc1cccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCc2ccccc2N)c1 4080292 HHFUWLWDMRKMIL-ISKFKSNPSA-N 449.938 4.729 0 1 IJAF COc1ccccc1CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccsc1 4081601 RJRKSCDYKQFUPN-FPOVZHCZSA-N 426.925 4.818 0 1 IJAF CCc1nc(N)nc(N)c1Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 13472737 GQKDSOZCAWADSW-UHFFFAOYSA-N 440.547 4.952 0 1 IJAF O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(c2ncccc2C(F)(F)F)CC1 13612012 SWUIHAXRGJUTJF-UHFFFAOYSA-N 432.368 4.910 0 1 IJAF Cc1ccc2c(C3CCN(CCNC(=O)NC(C)C)CC3)cn(-c3ccc(F)cc3)c2c1 13731213 VINVVWQQTYVRCW-UHFFFAOYSA-N 436.575 4.965 0 1 IJAF Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)CC1 14961247 LJKJAUHKZVTMCC-KCQQGECQSA-N 446.591 4.722 0 1 IJAF O=C(COc1ccccc1Cl)N1N=C(c2ccc(Cl)cc2)C[C@]1(O)c1ccccc1 17198273 ALRVIBJQTOPFIZ-QHCPKHFHSA-N 441.314 4.854 0 1 IJAF C[C@](O)(c1ccc(N(CC2CC2)S(=O)(=O)c2ccccc2Cl)cc1)C(F)(F)F 34891908 QLJXFVLMELKUIH-SFHVURJKSA-N 433.879 4.715 0 1 IJAF COc1ccc(CN2CCN([C@@H](c3ccc(C)cc3)[C@H](O)c3ccc(C)cc3)CC2)cc1 39239002 UJVHPRXCUOXYQR-WUFINQPMSA-N 430.592 4.905 0 1 IJAF CCOC(=O)c1sc2c(c1N)S(=O)(=O)c1cc(Cl)ccc1N2c1ccccc1 40424220 DWDVMIFHPKLJTG-UHFFFAOYSA-N 434.926 4.776 0 1 IJAF COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)C=CC(C)(C)O3)CC(C)C)c(OC)c1 72179965 IWZDPCWOVHHKAW-UHFFFAOYSA-N 445.581 4.735 0 1 IJAF COc1ccc2c(Oc3ccc(CC(=O)Nc4ncc(C)s4)c(OC)c3)ccnc2c1 84634485 OZIZBAWFMYRHDD-UHFFFAOYSA-N 435.505 4.990 0 1 IJAF Cc1nc2ccc(C(=O)NCCc3ccccc3)cc2n2c(-c3ccccc3Cl)nnc12 95596144 XNYYCWIPILCSBL-UHFFFAOYSA-N 441.922 4.879 0 1 IJAF O=P(O)(O)[C@@H](O)c1ccc(-c2cccc([C@@H](O)c3ccc(Cl)c(Cl)c3)c2)cc1 96284983 KYNFSOSPDJUFDE-WOJBJXKFSA-N 439.231 4.911 0 1 IJAF COC(=O)[C@@H](Cc1ccccc1)NC(=O)NC12C[C@@H]3C[C@@H](C1)CC(c1ccc(C)cc1)(C3)C2 101438168 DSTGIWSTVCFGBY-BEVBICBCSA-N 446.591 4.669 0 1 IJAF Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1nc(C2CCOCC2)[nH]c1C 142754301 GGEMZVIQNKKTHH-UHFFFAOYSA-N 440.547 4.699 0 1 IJAF CN(CCC=C(c1ccccc1)c1ccccc1)[C@H](CCN)C(=O)NCc1ccc(F)cc1 169349915 CPZASVBTBWSZLR-HHHXNRCGSA-N 445.582 4.613 0 1 IJAF Cc1cccc(C)c1N1C[C@H](C(=O)Nc2cc(N3CCCC3)cc(C(F)(F)F)c2)CC1=O 205764307 WCGGTFIHRFEAOZ-QGZVFWFLSA-N 445.485 4.914 0 1 IJAF C/C=C(/C)C(=O)O[C@H]1CC[C@@H]2Cc3occ(C)c3[C@@H](OC(=O)CC(C)C)[C@]2(C)[C@H]1C(=O)O 238781026 CMAPGLSFHDIISZ-OSQIOLSUSA-N 446.540 4.770 0 1 IJAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(OC(F)(F)F)c2[nH]1 586935234 CRIKVSVDMFVCJY-OAHLLOKOSA-N 447.866 4.791 0 1 IJAF Cc1c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)nnn1Cc1ccccc1 587341134 IQJWKUKRKCBAED-OZXSUGGESA-N 443.478 4.754 0 1 IJAF CCOC(=O)c1[nH]c(C)c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C 587347254 OSTNJVYMELRKGY-PXDATVDWSA-N 437.467 4.927 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](CCC(=O)O)(c1ccccc1Br)CC2=O 587456247 LMMHLRVFGRICDS-OAQYLSRUSA-N 433.298 4.833 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC)c(I)c1)CC2=O 587471167 JEYDVBHTYBLASO-GOSISDBHSA-N 438.261 4.664 0 1 IJAF O=C1C[C@@H](c2cnc3[nH]cc(I)c3c2)Oc2c1ccc1c2CCCC1 587509160 XZQDQWMGIWCJQP-SFHVURJKSA-N 444.272 4.753 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(Cl)ncc1Br 587549741 XUHAIJMWXSWZJV-QFBILLFUSA-N 432.657 4.906 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(F)ccc(C2OCCO2)c1Cl 587558300 WINVUIUCHADMFV-GCJKJVERSA-N 442.826 4.933 0 1 IJAF COC(=O)C[C@@]1(c2c(C)cc(C)cc2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587591104 FSVNVLXOPIFCGY-OZXSUGGESA-N 432.472 4.738 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Cl)cccc2N2CCOCC2)N1 587697625 XCXARSRKPHXZFO-MPBGBICISA-N 439.756 4.702 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@@H]2CCN(C(=O)OC(C)(C)C)C2)N1 587761963 RPDOSNUUKHJSDL-ZGLRSVDFSA-N 427.358 4.595 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1nn(CCC(C)C)c(=O)c2ccccc12 587873193 WMPKZJUQGIDYMC-UHFFFAOYSA-N 448.498 4.532 0 1 IJAF COc1cccc(C(=O)C[C@@]2(C(F)F)c3cccc(F)c3CCN2[C@@H]2CCSC2)c1 962697048 HOKFWJRTSVZJJX-MWTRTKDXSA-N 435.511 4.931 0 1 IJAF COc1ccc(OC)c([C@@]2(CCCCC(=O)O)c3c(F)cccc3C[C@@H]3CCCN32)c1 963104578 IBTCMQXBLMLGKL-BVZFJXPGSA-N 427.516 4.752 0 1 IJAF COC(=O)c1ccc([C@@]2(CCC(F)(F)F)N[C@H](C)Cc3c(OC)ccc(OC)c32)cc1 963604950 GDJUFZHJOKKHMK-JLCFBVMHSA-N 437.458 4.611 0 1 IJAF COc1cc(-c2cncc(N[C@@H](C)c3cccc(NC(=O)c4ccncc4)c3)n2)ccc1O 1772583184 SGSDAEPNWPSGLB-INIZCTEOSA-N 441.491 4.678 0 1 IJAF C[C@H](c1cccc(NC(=O)c2cccnc2)c1)N1CCC(C(=O)NC2CCCCC2)CC1 1772641631 ZZRJRTXHQWGKPU-LJQANCHMSA-N 434.584 4.556 0 1 IJAF CO[C@@H]1CC(=O)[C@@H]2[C@H]3C[C@H]4CC[C@@]56CC[C@H](Cc7ccccc7)[C@@H]5C=CC[C@]4([C@@]36C)[C@@]12O 2356321838 YPWIFSMKBIWMAP-SHZPIQPESA-N 432.604 4.973 0 1 IJAF CC(C)CC(=O)C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]21C 2356403307 FSUWWNAITTZUDN-MRCLLLBZSA-N 432.645 4.509 0 1 IJAF Cc1nc2c(OCc3ccccc3)cccn2c1[C@H](C)SCCNc1nsnc1N 1547032 SSJACBUBZFJBLQ-HNNXBMFYSA-N 440.598 4.562 0 1 IJAF O=C(NCCCN1CCCC1)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cccc2ccccc12 4049226 IGTVTJPUXAKGOX-AOYPEHQESA-N 427.548 4.534 0 1 IJAF COc1cc(OC)c([C@H]2[C@@H](c3cc(OC)c4c(c3OC)OCO4)[C@H](C)[C@H]2C)cc1OC 14610335 JBJQHNMYAWPHMI-WGOZBUGNSA-N 430.497 4.612 0 1 IJAF biogenic CC(=O)O[C@H]1/C=C(\C)[C@H](O)C/C=C(\C)C[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1C(C)C 15254515 ABTYYCVKCHNGBE-JXQGWIPHSA-N 426.553 4.863 0 1 IJAF O=C(O)c1cccc(-c2cnc(C(=O)CCc3ccc(COc4ccccc4)cc3)o2)n1 29136194 WEPRXBHWRJTPCH-UHFFFAOYSA-N 428.444 4.829 0 1 IJAF O=C(c1ccccc1)C1CCN(C[C@@H](O)COc2cccc3[nH]c4ccccc4c23)CC1 49034614 ZWXYSVRFDSVYEU-OAQYLSRUSA-N 428.532 4.656 0 1 IJAF O[C@@H]1CN(Cc2cccs2)[C@@H](c2ccccc2)C[C@@H]1n1cc(-c2ccc(F)cc2)nn1 72137835 GKOCBPKFAWMLBJ-TZRRMPRUSA-N 434.540 4.695 0 1 IJAF COc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3nc(SC)nc(N)c32)cc1OC 104694602 AYELVWXSXUCZDH-MRXNPFEDSA-N 426.542 4.648 0 1 IJAF Cc1ccc(-c2cc(C(=O)N[C@@H](C)c3cnccn3)cc(N3C(=O)OC[C@H]3C(C)C)c2)cc1 113543237 PXQNUEJJIJCDAS-UUOWRZLLSA-N 444.535 4.924 0 1 IJAF Cc1cccc(NC(=O)Nc2cccc3c2[C@@H]2CC4(CCN2C3=O)SCCS4)n1 140939028 KQAFBGACEQEEQY-INIZCTEOSA-N 426.567 4.501 0 1 IJAF Cc1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)sc1C 142920898 KSIGHAFTVLYICN-CQSZACIVSA-N 435.578 4.964 0 1 IJAF Cc1ccc(-c2cc(NC(=O)c3cnn4cc(C5CC5)cnc34)n(-c3ccc(C)cn3)n2)cc1 143369907 LMVWQKZNLBHRLE-UHFFFAOYSA-N 449.518 4.724 0 1 IJAF Clc1ccccc1[C@@H]1C[C@H](c2cccc(I)c2)N=C2N=NNN21 213604417 GVFSBTDBBVSQDV-CABCVRRESA-N 437.672 4.674 0 1 IJAF C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)cccc1Cl 218094020 ALEALKPMZGZYBQ-CYBMUJFWSA-N 432.355 4.899 0 1 IJAF CCC(=O)[C@H]1[C@H](c2ccc3ccc(I)cc3c2)C[C@H]2CC[C@H]1N2C 253994992 XESVDTJFBSOHPO-HDAAZOAOSA-N 433.333 4.990 0 1 IJAF O=C(Nc1cccc2c1C[C@@H](N1CCC(c3ccccc3)CC1)[C@H](O)C2)c1ccc(F)cc1 473108863 PANIRRNNNUSKDC-KAYWLYCHSA-N 444.550 4.786 0 1 IJAF O=C(Nc1ccc(-c2nc3c(C(=O)O)cccc3[nH]2)cc1)c1ccc(Br)cc1 586984718 UEIPHWZVTIFYSA-UHFFFAOYSA-N 436.265 4.943 0 1 IJAF O=C1C[C@@H](Cc2nc3c(Cl)cnc(Cl)c3[nH]2)c2c(Br)cccc2O1 587002384 DRIZWHKPTPVJDS-SSDOTTSWSA-N 427.085 4.663 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc2nc([C@H](C)Cc3cccc(C(F)(F)F)c3)[nH]c2c1 587113579 NLDADSDXSHVYEU-CQSZACIVSA-N 439.503 4.958 0 1 IJAF COc1ccc2nc(CCN(C)C(=O)OCC3c4ccccc4-c4ccccc43)[nH]c2c1 587194096 LFQGIIPNBZKMDU-UHFFFAOYSA-N 427.504 4.995 0 1 IJAF CC(C)(C)OC(=O)NC1(c2nc3cc(Cl)cc(Br)c3[nH]2)CCC(O)CC1 587234133 GXRVJZGBXOKNED-UHFFFAOYSA-N 444.757 4.634 0 1 IJAF C[C@@]1(Cc2nc(-c3ccccc3)no2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587350304 WYBXYAPBNBUEKH-RDGATRHJSA-N 430.435 4.942 0 1 IJAF Cn1ccnc1[C@@]1(c2ccccc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587548921 RAWUIDKVEPTMTJ-YKSBVNFPSA-N 432.863 4.685 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccc(NC(=O)C(F)(F)F)c1 587549051 PMBBTANRWQWMLU-XLIONFOSSA-N 429.350 4.596 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(O)cc(Br)cc1F 587557306 MNDJRMOFQLEPFW-YLJYHZDGSA-N 431.213 4.702 0 1 IJAF O=C(O)COc1ccc2ccccc2c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598997 ZNKHQKHNGQUCQX-OZXSUGGESA-N 442.423 4.712 0 1 IJAF O=C(c1ccc(-c2cnco2)cc1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587657129 WBQBIFHMZFOKJO-UHFFFAOYSA-N 429.382 4.685 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](C(=O)c2cccc(Br)c2)N1 587681261 RSYGBRRXVQQDKT-ABKXIKBNSA-N 427.111 4.809 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCCC(=O)O)(c2cc(F)cc(F)c2)N1 587730236 JHELWRNGADXZHI-GIPWTMENSA-N 442.275 4.899 0 1 IJAF COc1cccc([C@@]2([C@@H](C)CN(C)C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587739914 IJFYMUWENSRNNI-SMASLZHESA-N 435.381 4.572 0 1 IJAF Cc1nn(C)c(C)c1[C@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587759385 SVYGGTWSVCICFW-WHEQGISXSA-N 428.349 4.765 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)N1 587759846 HQPQFGWQHBXCHB-DFHBCGBQSA-N 427.358 4.811 0 1 IJAF CC(C)OC(=O)COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587793497 NERGCXCFMHBOKV-LRTDBIEQSA-N 436.321 4.542 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cc(-c2ccc(C)c(C)c2)[nH]n1 587869879 QFXAVOGMCPPPMH-UHFFFAOYSA-N 441.413 4.668 0 1 IJAF CC1=C2c3c(C)ccc4ccc(C)c(c34)[C@]2(O)[C@@H](C)[C@@]12NCCc1c(C(=O)O)cccc12 963128949 BXPPIBKCIPWGBU-HMTVXZEHSA-N 425.528 4.820 0 1 IJAF CNCCc1ccc2c(c1)O[C@@]1(C)C[C@H]2[C@@H]2[C@@H](C1)c1cc(CCNC)ccc1OC2(C)C 2356575650 VHFKOCJQBZGQMG-DLPAIYEFSA-N 434.624 4.810 0 1 IJAF O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cccc2ccccc12 61947369 CYYVGYOQNIKMRG-UHFFFAOYSA-N 449.372 4.953 0 3 IJAF c1ccc(Cc2cnc(N3CCN(Cc4cccc(-c5ccsc5)n4)CC3)nc2)cc1 199271396 MRBCZALHGGBQJT-UHFFFAOYSA-N 427.577 4.513 0 3 IJAF O=C([C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(-c2ccccc2)cc1)N1CCOCC1 772152 JAKLRUAROUFNAZ-ZCYQVOJMSA-N 446.934 4.958 0 1 IJAF COc1ccccc1[C@@](O)(c1ccccc1)[C@](O)(c1ccccc1)c1ccccc1OC 1626228 CHYBDRLMZGZGPI-NSOVKSMOSA-N 426.512 4.876 0 1 IJAF CC(C)(CO)CNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 4051937 LCBHXLBTVFVLLF-UKILVPOCSA-N 428.532 4.580 0 1 IJAF O=C(NCc1cccc(OC(F)(F)F)c1)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccccc1 4052507 CSZFHINRUAAMTB-IFMALSPDSA-N 440.421 4.993 0 1 IJAF CN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc13)C(N)=N2 13600949 WZXJTHFFHJIZNA-UHFFFAOYSA-N 427.529 4.659 0 1 IJAF CN(CCOc1ccc(-c2ccc3c(c2)OCO3)cc1-c1ccccc1Cl)CC(=O)O 28958400 HCVOJRIZDPTUGJ-UHFFFAOYSA-N 439.895 4.798 0 1 IJAF Cn1cc2c(OCC3CCN(CCc4ccc(C(=O)O)cc4)CC3)nc3ccccc3c2c1 68199248 IFTYDPUNZQSRIR-UHFFFAOYSA-N 443.547 4.758 0 1 IJAF CN(Cc1coc(-c2ccc(Br)cc2)n1)[C@H]1CCN(Cc2ccccc2)C1 72103259 JYJMKDXHBSWCKF-NRFANRHFSA-N 426.358 4.810 0 1 IJAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](C(=O)NCCCC)C(C)C)co2)cc1 82070105 OBRHPELOJZVSPD-JOCHJYFZSA-N 443.588 4.971 0 1 IJAF Clc1ccc(CCNc2ncnc3c2nc(C2CC2)n3C[C@H]2CCCO2)c(Cl)c1 82189463 NLLXJLACHIMKQX-MRXNPFEDSA-N 432.355 4.844 0 1 IJAF O=C(NC12CC3CC(CC(C3)C1)C2)c1cn2c3c(cccc3c1=O)OC[C@@H]2c1ccccc1 95552404 BZGHRPJJDHHINJ-XJRHHUCISA-N 440.543 4.682 0 1 IJAF COc1cc(C(F)(F)F)ccc1NC(=O)N1CC=C(c2ncc(CO)cc2Cl)CC1 98193615 RZWSIBAXUFZFMU-UHFFFAOYSA-N 441.837 4.576 0 1 IJAF CO[C@]12C[C@@H](C)CN[C@@H]1[C@@H](C)[C@H]1[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]31C)O2 137921532 KYDJODRINGWTJW-BMKNBWHNSA-N 445.688 4.992 0 1 IJAF COc1ncccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)c2)cc1 169695787 JMKFIYHFYVINGZ-NHCUHLMSSA-N 448.544 4.625 0 1 IJAF O=C(O)c1ccc(CC2CCN(Cc3ccc4c(c3)Nc3nccnc3S4)CC2)cc1 197786505 MVWYYQPBANLVAP-UHFFFAOYSA-N 432.549 4.838 0 1 IJAF CC[C@@H](O)CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1 261132215 LKMYYERAFNDIAS-CEMLEFRQSA-N 426.601 4.838 0 1 IJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nc1-c1ccc(C)cc1C 261157531 QGPFLAZPDYQHOP-FQEVSTJZSA-N 438.911 4.973 0 1 IJAF Cn1cc(-c2cccc(Oc3nccc(N4CCOCC4)n3)c2)c2nc3ccccc3cc21 299834745 TZHRUVMECSOHMA-UHFFFAOYSA-N 437.503 4.812 0 1 IJAF CCN(CC)CCOc1ccc(N(c2ccc(O)cc2)S(=O)(=O)c2ccccc2)cc1 299856533 JLHIBZNOJUIGIN-UHFFFAOYSA-N 440.565 4.640 0 1 IJAF COc1ccc2c(C)c(CCc3nc4cccc(OC(F)(F)F)c4[nH]3)c(=O)oc2c1C 586919279 YVAFKFCCBTUQFN-UHFFFAOYSA-N 432.398 4.979 0 1 IJAF CC(C)(C)OC(=O)N1CCc2scc(-c3nc4cc(-n5cccn5)c(F)cc4[nH]3)c2C1 587031267 CKTDEARBVRRGRZ-UHFFFAOYSA-N 439.516 4.909 0 1 IJAF Clc1cnn2c(-c3nc4c(Br)nccc4[nH]3)cc(-c3ccccc3)nc12 587081600 RFLNBMDIKPNMDY-UHFFFAOYSA-N 425.677 4.751 0 1 IJAF Fc1cc(-c2nc3cc(Br)c(Br)cc3[nH]2)cc(N2CCCC2)n1 587177696 UQFGARXYRYNMTE-UHFFFAOYSA-N 440.114 4.889 0 1 IJAF COc1ccc(-c2nc3ccc(Br)c(F)c3[nH]2)c(I)c1 587180106 MAHOENDBWUZEDD-UHFFFAOYSA-N 447.045 4.745 0 1 IJAF CCOC(=O)[C@]1(c2ccc(C)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587333875 NREGNMFKYPIQBZ-RCZVLFRGSA-N 438.426 4.796 0 1 IJAF Cn1cc([C@@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1C=O 587337597 BOOYVOMPQHPSRD-XNMGPUDCSA-N 441.458 4.985 0 1 IJAF C[C@@]1(c2ccc(OCCC(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587345499 FOXZCBSNKCDTOO-NOZRDPDXSA-N 436.435 4.659 0 1 IJAF C[C@H](Oc1cccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1)C(=O)O 587351399 UJKOMDCZYADGHA-STUVRUMRSA-N 436.435 4.658 0 1 IJAF CC(C)(C)OC(=O)N1CCCC[C@@H]1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582867 ONAHWDUJIBSMQT-PERKRYKHSA-N 425.481 4.512 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2cccc(CO)n2)cc1 587585256 BUKGLURQLJEJAL-OZXSUGGESA-N 425.440 4.649 0 1 IJAF COc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1CN1CCCC1 587594676 NMYFIRVSCVZLFN-SQHAQQRYSA-N 445.515 4.874 0 1 IJAF COCCCOc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OC 587595982 MLBNXNATMUUQRJ-WIOPSUGQSA-N 436.460 4.519 0 1 IJAF CC1(C)COC2(C[C@@H]3C[C@@]4(C[C@@H]3C2)Oc2ccccc2C(=O)[C@H]4C(=O)c2ccco2)OC1 587608083 JILQYMKXGJJWPN-IESMUHINSA-N 436.504 4.682 0 1 IJAF CC(C)(C)OC(=O)Nc1ncc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1 587613756 QBHYDLBGQHPEOO-QFBILLFUSA-N 440.477 4.899 0 1 IJAF O=C(c1ncc(C(F)(F)F)cc1Cl)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587657848 BFVIDGGGXJLCBO-UHFFFAOYSA-N 447.775 4.958 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(CCC(=O)O)c3ccccc23)N1 587756782 MASSXCWXNBYRHG-LAJNKCICSA-N 431.305 4.641 0 1 IJAF CCOC(=O)C[C@]1(CCc2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587795366 IOUZQEZLBLVFDJ-NYHFZMIOSA-N 434.349 4.904 0 1 IJAF CC(=O)c1ccc2c(c1)[C@]1(C[C@H](C)c3ccccc31)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962623776 LTKNSSNAFNMEFB-CGLDCDAWSA-N 435.520 4.886 0 1 IJAF CCN(C)[C@H](C)[C@]1(c2ccccc2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962949548 CKKIEPMJAMUGHJ-HOYKHHGWSA-N 432.530 4.941 0 1 IJAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@](c2ccc(F)cc2)(c2cccc(F)c2)N1 962960331 FPSQJRLYOVRXIE-GCJKJVERSA-N 435.804 4.787 0 1 IJAF COC(=O)c1ccc(-c2cnc3ncn([C@H](C)c4cc5cccnc5cc4F)c3n2)cc1F 1857616642 XNTUIZSKEFZEDR-CYBMUJFWSA-N 445.429 4.716 0 1 IJAF C[C@@H](C=C[C@@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C)C(C)(C)O 2356680341 DSFNMFGLNNWFML-RHFSWEGUSA-N 446.672 4.611 0 1 IJAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCc2ccccc2OC)cc1 767681 AZUZMRPKBRZMQQ-ZCYQVOJMSA-N 430.504 4.502 0 1 IJAF COc1cccc(OC)c1OCCNC[C@@H]1Oc2ccccc2O[C@H]1c1ccc(C)cc1 13473094 UNHGFWKSHHCRHF-DQEYMECFSA-N 435.520 4.562 0 1 IJAF CCCCc1nc2c(c3c1C[C@H](C)OC3)CN(C(=O)NCCc1c[nH]c3ccccc13)CC2 13817636 LJFSJUDOXZLZOE-SFHVURJKSA-N 446.595 4.677 0 1 IJAF O=C(Nc1ccccc1C(F)(F)F)NC1CCN(CCCC(=O)c2ccccc2)CC1 27982770 PEDWOINZQKGARL-UHFFFAOYSA-N 433.474 4.954 0 1 IJAF COC(=O)C1(c2ccccc2)CCC(CNc2ncccc2NC(=O)CC(F)(F)F)CC1 28818979 FCIMYTUSSJXIBY-UHFFFAOYSA-N 449.473 4.686 0 1 IJAF CCc1ccc(-c2ccc3c(c2)C(=O)c2ccccc2[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@H]32)cc1 29207490 AAQHGXPJHYKNDF-UARRHKHWSA-N 426.468 4.743 0 1 IJAF COc1cccc(OC)c1OCCNC[C@H]1C[C@H](c2ccccc2)c2ccccc2C1=O 29390542 UZPNDQMXOWZSMG-NFBKMPQASA-N 431.532 4.707 0 1 IJAF O=C1c2c(c(=O)n3nc(C4CCCCC4)cc3n2Cc2ccccc2)CN1C1CCCCC1 29406010 PEJZMSDGKCTHIX-UHFFFAOYSA-N 444.579 4.881 0 1 IJAF Cc1ccccc1N1CCN(CCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2)CC1 66079975 YGEGSZWSZAAQKM-UHFFFAOYSA-N 440.543 4.969 0 1 IJAF CCn1c(CN2C(=O)COc3ccc(Cl)cc32)nnc1SCc1ccc(Cl)cc1 71316365 FRPXYKDTIVBVQL-UHFFFAOYSA-N 449.363 4.823 0 1 IJAF O=C(NCC1CCCCC1)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccccc1 82132615 JVYZJCGDCLPIRW-UHFFFAOYSA-N 444.535 4.795 0 1 IJAF O=C(NCCOc1ccccc1)c1ccc(CNc2nc(-c3ccc(O)cc3)cs2)cc1 82195802 IKBUQEPNQBVPJS-UHFFFAOYSA-N 445.544 4.937 0 1 IJAF COc1ccc2sc(CNc3nncc(-c4cc(-c5ccn[nH]5)ccc4Cl)n3)nc2c1 95584050 KLWIBUKNRGPPBY-UHFFFAOYSA-N 449.927 4.813 0 1 IJAF Cc1cc(=O)oc2cc(Oc3ccc(NC(=O)Cc4c[nH]c5ccccc45)cn3)ccc12 103176920 QDWDISCDKSPYDC-UHFFFAOYSA-N 425.444 4.951 0 1 IJAF Cc1ccc(-c2ccccc2C(=O)N2C[C@@H]3CN(c4cnc5ccccc5n4)C[C@@H]3C2)cc1 116825680 CVXJWVMOTMGEAU-SZPZYZBQSA-N 434.543 4.814 0 1 IJAF Cc1cc2[nH]c([C@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@H]43)nc2cc1F 150318404 VUZCEFIOTAPEKC-ZRBLBEILSA-N 442.450 4.724 0 1 IJAF CC(C)Oc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169695684 PVPQMQZFOAZKLA-XZOQPEGZSA-N 446.503 4.627 0 1 IJAF COc1ccc(CCC(=O)c2c(O)cc(O)c3c2O[C@@H](c2ccc(O)cc2)[C@H](C)C3)cc1 238776491 QNDNQAHSULOFQP-SGANQWHYSA-N 434.488 4.940 0 1 IJAF COC(=O)c1ccnc(-c2cc(-c3ccc(C)cc3)cc(-c3cc(C(=O)OC)ccn3)n2)c1 238809185 LSWHSZSDWZQMKM-UHFFFAOYSA-N 439.471 4.754 0 1 IJAF O=S(=O)(Cc1ccccc1-c1nc2cc(-n3cccn3)c(F)cc2[nH]1)c1ccccc1 586922650 YCQZMFFZLJQQAO-UHFFFAOYSA-N 432.480 4.529 0 1 IJAF COc1cc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@@H](C)C3)[nH]c2cc1C 586968203 LMCNTWVUVSDVRY-HOTGVXAUSA-N 449.580 4.729 0 1 IJAF CN(C)c1ccc([C@H]2CC(=O)Cc3nc4ccc(O)c5c4c(c32)-c2ccccc2C5=O)cc1 586989120 XLWPCOPMUQOTRJ-HXUWFJFHSA-N 434.495 4.865 0 1 IJAF Oc1c(Br)ccc2nc(-c3cc(I)ccc3Cl)[nH]c12 587182171 BBFCIPJOUIXRHL-UHFFFAOYSA-N 449.473 4.956 0 1 IJAF COc1cc(OC)c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(OC)c1 587354726 VKWSEZUTBSOBFQ-RDGATRHJSA-N 438.451 4.831 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@H](C)Oc1ccc3c4c(c(=O)oc3c1C)CCC4)O2 587410280 WRPHTWZVQFYAML-PVPMGCCUSA-N 433.504 4.672 0 1 IJAF CCOC(=O)C(F)(F)C1=COc2ccccc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587498604 JIAVTFCYWUDROP-XMMPIXPASA-N 440.442 4.901 0 1 IJAF O=C(c1ccc(CSc2nc3ccccc3[nH]2)cc1)n1ncc2ccc(Cl)cc2c1=O 587655239 YBKXQACKAZICIC-UHFFFAOYSA-N 446.919 4.907 0 1 IJAF COc1ccccc1-n1cc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cn1 587763656 KZDOQVDPHPIKEQ-ASSNKEHSSA-N 430.321 4.580 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(-c3cnn(C)c3)cc3ccccn23)N1 587771532 MEVXTUJOCRYIBT-YEJXKQKISA-N 439.332 4.865 0 1 IJAF CCOC(=O)[C@@H]1C[C@H](C(C)C)CC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587798108 NWAQOTSFPZVXDW-COESMTMPSA-N 426.370 4.953 0 1 IJAF COC(=O)c1ccc2[nH]cc([C@@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)c2c1 587801276 FMOSKZXNVDBBJZ-MQJDWESPSA-N 431.305 4.654 0 1 IJAF 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COc1cc(O)ccc1-c1nnc(-c2ccc(-c3nnc(-c4cccnc4)s3)cc2)o1 1857594323 ZJEMAQLDOPAUAZ-UHFFFAOYSA-N 429.461 4.698 0 1 IJAF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2Cc3occ(C)c3[C@H](OC(=O)C=C(C)C)[C@]2(C)[C@H]1C(=O)O 2356668408 OZUSZQDKXQHSNQ-QFMMERLLSA-N 444.524 4.690 0 1 IJAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)CC[C@@H]3C(C)(C)OC(=O)CC[C@]3(C)[C@@H]1C2 2356755407 IPIYDMBLPWQZGB-INSIIIQSSA-N 428.525 4.516 0 1 IJAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@](C)(O)C=CC(=O)O)[C@@]4(C)CC[C@@H]32)C1 2356789760 DRPIRORMVVRLHN-GIEGYQJMSA-N 430.585 4.889 0 1 IJAF COc1cc(C(=O)c2csc(-c3ccc(Br)cc3)n2)cc(OC)c1OC 40862744 ZQGOBXPCJJATRI-UHFFFAOYSA-N 434.311 4.829 0 1 IJAF O=C1N[C@@]2(C[C@H]2c2ccc3cccc(OCc4ccccc4)c3n2)C(=O)N1Cc1ccccc1 73223965 DRXHITHUSFVOHU-RBISFHTESA-N 449.510 4.792 0 1 IJAF COc1cc2nc(N3CCSCC3)nc(NCCc3ccc(Cl)cc3)c2cc1OC 82127636 CNBOSDUEQXNNLK-UHFFFAOYSA-N 444.988 4.508 0 1 IJAF CCN(C)c1ncc(C(=O)NCc2cccc(C(F)(F)F)c2)c(-c2ccc(F)cc2)n1 82141630 DAQLAEGSDNYQED-UHFFFAOYSA-N 432.421 4.688 0 1 IJAF CCCCCCOc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O 95584486 YUKZFBRQIXRWPD-LEWJYISDSA-N 442.552 4.943 0 1 IJAF CN(c1nc2cc(F)ccc2s1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1 118882159 KGXOWHBPRSWDFX-AWEZNQCLSA-N 427.476 4.608 0 1 IJAF CN(Cc1ccc(Cl)cc1)C(=O)[C@@]1(C)CCN1C(=O)Cc1cc2ccccc2s1 149198797 XAVKCFNYELMVQG-HSZRJFAPSA-N 426.969 4.747 0 1 IJAF CC(=O)Nc1cnc(Nc2ccc3nc(C)sc3c2)n(Cc2ccc(Cl)cc2)c1=O 204095418 XMYFTCXACGNAEF-UHFFFAOYSA-N 439.928 4.565 0 1 IJAF O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc([C@@H](O)c3cccc(O)c3)[nH]c12 586894034 YKVQDAHUIJNJSF-IBGZPJMESA-N 445.372 4.760 0 1 IJAF CCCCc1cc(=O)oc2cc(OCc3nc4ccc(CC(=O)OCC)cc4[nH]3)ccc12 586918883 RVFVYYYAFMHDTG-UHFFFAOYSA-N 434.492 4.697 0 1 IJAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3c(Br)cc(Cl)cc3[nH]2)cc1 586935910 JUPHSLDKGGYXCI-JTQLQIEISA-N 442.766 4.723 0 1 IJAF Cc1nc2cccc3c2c(c1[C@@H](c1ccc(O)cc1)[C@H]1C(=O)Oc2ccccc2C1=O)CC3 587216951 RQYHRYPWHJDNOX-CLJLJLNGSA-N 435.479 4.897 0 1 IJAF COC(=O)c1ccc(Oc2ccc3nc(C[C@@H](NC(C)=O)c4ccc(C)cc4)[nH]c3c2)cc1 587217513 WZGQZALSQYVWSP-HSZRJFAPSA-N 443.503 4.870 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](C)(c1sc3c(c1C)C(=O)N/C(=C/Cl)N3)CC2=O 587492748 BWRHWFBZEXTUSM-WHIQYKQFSA-N 432.929 4.788 0 1 IJAF CCOC(=O)Cn1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587578438 QQJFAGQISGBWQT-BVAGGSTKSA-N 443.455 4.613 0 1 IJAF O=C(O)c1cc([C@@]2(C3CCCCC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c[nH]1 587591234 VESHSAHVLVASOO-SQJMNOBHSA-N 433.460 4.856 0 1 IJAF CCOc1ccc(-c2nn(-c3cc(C(=O)O)ccc3C)c(=O)c3ccccc23)cc1OCC 587670010 SQOKVETXAIGZKZ-UHFFFAOYSA-N 444.487 4.857 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2nc3ccccn3c2Br)N1 587681824 LJKJDGZRSFNDMJ-RFAUZJTJSA-N 439.126 4.622 0 1 IJAF COc1ccc(-c2ncc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cn2)cc1 587773447 INDQPDHYQIQVIM-ODXCJYRJSA-N 428.305 4.677 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](COc2ccc(C(=O)O)cc2)(C2CC2)N1 587791204 JEJBFIBSKRJUTB-LAJNKCICSA-N 434.305 4.505 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1NC(=O)c1ccccc12 587794979 PTFNIXYTBOGKFA-NPMABZOXSA-N 437.312 4.980 0 1 IJAF CCOc1ccc([C@@]2(CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587801187 JLMBEXVMDDUFRD-YEJXKQKISA-N 436.321 4.630 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CCc2ccc(OC[C@H]3CO3)cc2)N1 587835331 VNUBERRHPGOHSH-GHNFSYLKSA-N 434.349 4.748 0 1 IJAF CCCn1cc(Cl)c(C(=O)n2nc(-c3ccc(C(F)(F)F)cc3)cc2OCC)n1 587865187 RWRPNOZZGDFNDU-UHFFFAOYSA-N 426.826 4.916 0 1 IJAF CCOC1CCN(C(=O)Nc2cccc([C@]3(C)NCCc4cc(C)c(F)cc43)c2)CC1 962141215 BNMGFARLUMAFDO-VWLOTQADSA-N 425.548 4.576 0 1 IJAF CC(=O)c1ccc2c(c1)[C@]1(C[C@@H](C)c3ccccc31)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962623782 LTKNSSNAFNMEFB-WKAWXIHRSA-N 435.520 4.886 0 1 IJAF CC[C@@]1(c2ccccc2C(F)(F)F)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962640427 OULABBFGOZDPKF-KSSFIOAISA-N 433.348 4.857 0 1 IJAF O=C(O)c1cc(NS(=O)(=O)c2ccc(OC3CCCC3)c3ccccc23)ccc1F 1857544649 GMPLKYKSULVQST-UHFFFAOYSA-N 429.469 4.799 0 1 IJAF C=CC(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)cc2C(=O)OCC)C1 1857565232 FTYXBHZFNYRKSG-FQEVSTJZSA-N 445.519 4.869 0 1 IJAF CCCC[C@H](Oc1ncc(-c2ccccc2)cn1)c1ccc(C(=O)NCCC(=O)O)cc1 1857656466 NDQMRELOMFIYCD-QFIPXVFZSA-N 433.508 4.658 0 1 IJAF CC1(C)[C@H](O)c2c(ccc(Oc3cc(F)cc(Cl)c3)c2Br)S1(=O)=O 1857759887 DTFNAEDFDOYSRL-OAHLLOKOSA-N 435.698 4.633 0 1 IJAF C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@]2(C)Cc3sc(-c4cccnc4)nc3[C@H](C)[C@H]2[C@@H]1O 2356321038 ISJAFDPLUUUACT-YEYQFSMMSA-N 439.625 4.517 0 1 IJAF CC(=O)OC1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@]4(C)[C@H]3CC[C@]12C 2356425244 AXOFGPFIROPFFR-KZLYBJNGSA-N 432.557 4.559 0 1 IJAF Cc1ncccc1C(=O)N1CCC[C@@H](c2cc(C(=O)Nc3ccc(C(C)(C)C)cc3)no2)C1 61930727 HKBUOVAMJROSPD-GOSISDBHSA-N 446.551 4.948 0 3 IJAF Cc1cc(C(=O)Nc2ccc(-n3nccn3)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1 28235585 POJHYWKFMIQFSH-UHFFFAOYSA-N 428.883 4.820 0 1 IJAF C[C@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 44386419 PFYSRSDOSXYIFG-QRZLYFCUSA-N 436.677 4.527 0 1 IJAF COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5ccccc5s4)CC3)c2c1 45168609 HGAHDBDLECZULT-VWLOTQADSA-N 447.604 4.746 0 1 IJAF CC[C@@H](C)C(=O)N(C)c1cc(C(=O)N[C@@H](C)c2cnccn2)cc(-c2ccc(C)cc2)c1 142977451 BLZQWRAKNOTFBP-MOPGFXCFSA-N 430.552 4.952 0 1 IJAF Cc1cc(N[C@H](CC(C)C)C(=O)NCCc2ccccc2)nc(NCC2CCCCC2)n1 206780224 BQZFDWMZPREQBJ-HSZRJFAPSA-N 437.632 4.963 0 1 IJAF O=C1Nc2ccc(-c3csc(C4CCNCC4)n3)cc2/C1=C/c1cc2c([nH]1)CCCC2 214140797 QZTXYTGLLCMPFW-MOSHPQCFSA-N 430.577 4.977 0 1 IJAF CCc1cccnc1-n1nnc2c1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)[C@H]2C 225973309 RWZPODDHYIFJQX-LBPRGKRZSA-N 449.864 4.656 0 1 IJAF Brc1cnc(NCc2ccccc2)c(-c2nc3cc4c(cc3[nH]2)OCCO4)c1 587001120 SZBIBBYSDLLMSZ-UHFFFAOYSA-N 437.297 4.771 0 1 IJAF FC(F)(F)c1cc2nc(CSc3nnc(S)s3)[nH]c2cc1Br 587025441 MELHYFZVJOCEOI-UHFFFAOYSA-N 427.296 4.777 0 1 IJAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 587202528 JAWUKYAMVULRPK-HNNXBMFYSA-N 441.793 4.677 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CCc3ccc(I)cc31)CC2=O 587469777 PLKOWQFQXSLYCL-HXUWFJFHSA-N 434.273 4.756 0 1 IJAF COc1cccc(I)c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587501986 DFOHRBWTSVPNIM-GOSISDBHSA-N 434.273 4.885 0 1 IJAF CCOC(=O)[C@@]1(c2cccc(Br)c2F)CC(=O)c2ccc3c(c2O1)CCCC3 587503982 LLBSFYRUKBMHIT-QFIPXVFZSA-N 447.300 4.891 0 1 IJAF C[C@@H]1CC2(C[C@@H](C)N1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587582534 MDNCFMOTKJPNMR-JXXFODFXSA-N 439.508 4.901 0 1 IJAF Cc1nn(C[C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)c1Br 587677835 JDGKREKHBYCURO-VVVCHXIZSA-N 445.174 4.614 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(F)c(O)c(Br)c2)N1 587720549 NOBLMUPXMAMDQH-MLXNANBUSA-N 433.090 4.819 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ncc(Br)cc2F)N1 587725794 GDRZGMZTGCXNOQ-VPTHRUTESA-N 432.106 4.683 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(OCCCn3ccnc3)c2)N1 587756204 RJRLTOJNJPPXHC-NYHFZMIOSA-N 444.348 4.877 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(C(=O)OC(C)(C)C)C2(C)C)N1 587770276 SDQFKYYFWCLVDF-YUNKPMOVSA-N 427.358 4.737 0 1 IJAF CCOC(=O)c1cc(Br)c2[nH]c(-c3cc(OCC)ccc3OCC)nc2c1 587778744 RXVNHQJGXPFORY-UHFFFAOYSA-N 433.302 4.967 0 1 IJAF CC(C)(C)C(=O)Nc1ncc(F)cc1[C@@H]1c2cccc(F)c2CCN1[C@H]1CCSC1 962694554 DPAPTZPYSCTMCX-YWZLYKJASA-N 431.552 4.797 0 1 IJAF CCCCCc1ccc([C@]2(c3cccc(OC)n3)N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1 962900463 IPVWBJBEMTYSJL-HOFKKMOUSA-N 448.538 4.853 0 1 IJAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@H](c2cccc(OCC(F)F)c2)N1 962922664 DPYBURXEPITJOE-JTHBVZDNSA-N 441.430 4.517 0 1 IJAF N[C@@H]1C[C@H](C2CCCCC2)CC[C@@]12N[C@@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963170543 AAAHOIDCAPELLE-TXRZWFJJSA-N 444.925 4.861 0 1 IJAF COc1ccc2c(c1)[C@@](C)(C1=C(C)N(C)c3ncnn3[C@@H]1C)N(Cc1ccc(F)cc1)CC2 963301736 LLQOIADQXTVQMM-DWXRJYCRSA-N 447.558 4.684 0 1 IJAF CCCCN1COc2c3c(c4c(c2C1)O[C@@]1(C)OC[C@H](C)[C@H]1C4)O[C@@]1(C)OC[C@H](C)[C@H]1C3 1857629102 PUQORKQVLPPUKV-XISWRGPYSA-N 443.584 4.506 0 1 IJAF CCn1nc(C)c(CN2CCCC[C@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)c1C 12306666 DCZWHELFSBZJJC-DEOSSOPVSA-N 433.556 4.700 0 3 IJAF Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC[C@H](C(=O)NCc2ccc(F)cc2)C1 8597882 GTIVHCUXPOVUSA-IBGZPJMESA-N 441.934 4.971 0 1 IJAF Cc1sc2[nH]c(SCCCN3CCN(c4ccccc4Cl)CC3)nc(=O)c2c1C 13761015 QHHGYNKBCBHEBR-UHFFFAOYSA-N 449.045 4.559 0 1 IJAF Cc1cc(C)cc(-c2cc(NCc3c[nH]cn3)ccc2C(=O)N[C@@H](CC(C)C)C(=O)O)c1 13796734 SUTIPWLBYIUOBW-QHCPKHFHSA-N 434.540 4.535 0 1 IJAF COc1cc2c(cc1OC)[C@](C)(CCCN1CCN(c3cccc(Cl)c3)CC1)OCC2 27881164 OVEHSQDXFAXZRV-VWLOTQADSA-N 445.003 4.748 0 1 IJAF CC1=NC(C)=C(C(=O)O)[C@@H](c2cccc(Cl)c2)/C1=C(\O)OCC(=O)Nc1ccccc1 28568616 SBDOPWHJKWSKJA-DVSFFSCISA-N 440.883 4.682 0 1 IJAF COCCn1c(C[C@H](C)c2ccccc2)nc2c(NCCc3ccccc3F)ncnc21 82180915 TWXKKZKFJKKWNS-SFHVURJKSA-N 433.531 4.613 0 1 IJAF O=C(OCCCCn1c(C2CCCCC2)nc2c(NCC3CC3)ncnc21)C(F)(F)F 82184668 SZXGHLYWFIIFLD-UHFFFAOYSA-N 439.482 4.582 0 1 IJAF CN(C)S(=O)(=O)c1ccc2nc(Cc3ccc(-c4ccccc4Cl)cc3)[nH]c2c1 587063089 NWABCLJUVPUDAC-UHFFFAOYSA-N 425.941 4.724 0 1 IJAF FC(F)(F)c1nn(CCc2nc3cncc(Br)c3[nH]2)c(C2CC2)c1Cl 587116858 LIMSOLKEDSBLQA-UHFFFAOYSA-N 434.647 4.709 0 1 IJAF CC(C)(C)OC(=O)NCc1ccc(-c2nc3cc(C(F)(F)F)ncc3[nH]2)c(C2CC2)n1 587229283 DDBOPFWORKKSFN-UHFFFAOYSA-N 433.434 4.941 0 1 IJAF O=C(N[C@@H]1CC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1)OCc1ccccc1 587337092 OJJCFOZGMQHCRL-UMFSSWHCSA-N 447.462 4.718 0 1 IJAF CN(CC[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)C(=O)OC(C)(C)C 587341908 ZTHRALXOAYKJIK-YKSBVNFPSA-N 429.488 4.906 0 1 IJAF COc1cc2c3c(c1)O[C@](c1cc(C=O)n(C)c1)(c1ccc(Cl)cc1Cl)[C@@H](C2)C3=O 587417654 DSQSDCAAIDGBMA-FDDCHVKYSA-N 442.298 4.844 0 1 IJAF COC(=O)C1(c2ccc(Cl)cc2)CCC2(CC1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587420218 HRBSQQQKVKJPGU-WZFBRQLOSA-N 426.896 4.520 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCCc1ncc(C(F)(F)F)cc12 587555968 MTRGYTTUQLNUAH-SIKLNZKXSA-N 427.378 4.999 0 1 IJAF O=C(O)c1cccc2c1[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1-2 587609236 NSHUEQKQTOUMKW-WNCULLNHSA-N 436.419 4.976 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCOc3ccc(Br)cc32)N1 587679923 GBGKKLNRRXKSPH-YPMLDQLKSA-N 441.138 4.911 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C2(F)CCN(C(=O)OC(C)(C)C)CC2)N1 587723928 ZQDHLJHGFICQES-SJKOYZFVSA-N 445.348 4.903 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2C(c2ccc(N)cc2)(c2ccc(N)cc2)N1 587747968 TUNACIKIRIACBB-CYBMUJFWSA-N 426.333 4.579 0 1 IJAF CCOC(=O)/C(=C/c1ccccc1)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587793980 FWLVDQDFRCQQAY-HEYDCEMXSA-N 432.333 4.984 0 1 IJAF CCOC(=O)CC[C@@]1(c2cccc(C=O)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587795989 JVVPQEUQNIKMDT-FPTDNZKUSA-N 448.332 4.522 0 1 IJAF Cc1ccc(OCC(=O)O)c2c1[C@H](C)C[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587796480 SYDDEHAJZOYEGM-GPAUDHNESA-N 448.332 4.645 0 1 IJAF COc1ccccc1[C@]1(C)C[C@H]1c1nc2c(I)cnc(Cl)c2[nH]1 587932681 YCNGRFFIXYWYQB-BTDLBPIBSA-N 439.684 4.670 0 1 IJAF CN(C)[C@]12C[C@H](NC(=O)CN3CCCCC3)[C@H]([C@@H](c3ccccc3)C1)[C@H](c1ccccc1)C2 653900961 WVLMLWVLAMYNNR-GCNJZUOMSA-N 445.651 4.639 0 1 IJAF Cn1nc2c([C@H]3c4ccc5c(c4CCN3C(=O)OC(C)(C)C)NCCC5)cccc2c1C=O 961774103 GEXLYVVIEYGJFR-XMMPIXPASA-N 446.551 4.627 0 1 IJAF COc1ccc([C@]2(CC(C)(C)CC(=O)O)c3c(ccc(OC)c3OC)C[C@H](C)N2C)cc1 962629681 IDPCSDYRTCRXIV-MRDQGFSESA-N 441.568 4.723 0 1 IJAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@](c2ccco2)(c2ccc(Cl)s2)N1 962962906 HVGKAQIAQOMGNN-VOJFVSQTSA-N 430.259 4.817 0 1 IJAF Cc1c([C@@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)c2ccccn2c1C(=O)c1cccs1 963038789 ZXTOLMWBLXQHBR-VOIUYBSRSA-N 441.556 4.683 0 1 IJAF COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccccc5)CC4)cc3n2)cc1Cl 1857614292 RGGWDPUMVZIOTG-UHFFFAOYSA-N 448.954 4.999 0 1 IJAF CCC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)C(C)=C2C[C@@H]2C(C)=CC[C@H](OC(C)=O)[C@]12C 2356387979 NAKVJBOANQPPSJ-OAKYZLIPSA-N 430.541 4.585 0 1 IJAF CSCC[C@H](C(=O)NC(C)(C)C)n1c(-c2ccc3c(c2)OCO3)nc2ccccc21 95602688 AHQFVBHMQVBYJH-GOSISDBHSA-N 425.554 4.641 0 3 IJAF CCC[C@H]1[C@@H](OC(=O)NCc2ccc(OC)cc2)CC[C@@]23CCCN2C(=O)CCC[C@@H]13 205710539 PXQQVAXBKUKVMH-HXKBJWFLSA-N 428.573 4.661 0 3 IJAF COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2N=C1NCC(C)C 13860473 LABJSQIPPYBZHJ-FQEVSTJZSA-N 429.923 4.928 0 1 IJAF CC[C@H](OC(C)=O)c1cc(=O)oc2c(C(=O)CC(C)C)c(O)c3c(c12)OC(C)(C)C=C3 14586135 ZXVVWQRCGVMJOW-KRWDZBQOSA-N 428.481 4.926 0 1 IJAF biogenic Cc1cncc(/C=C/C(=O)N2CCC(NC(=O)[C@H](c3ccccc3)C3CCCCC3)CC2)c1 28818807 UDTUOBVREMCEKC-DBQZHCBRSA-N 445.607 4.875 0 1 IJAF Nc1cc2cc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)ccc2cn1 49033246 XLMDNKMMDBSPSJ-SFHVURJKSA-N 443.498 4.941 0 1 IJAF CCO[P@]1(=O)OC(c2ccccc2)=C(I)c2ccc(OC)cc21 49068148 XDXNXUWUEFEFQE-QHCPKHFHSA-N 442.189 4.841 0 1 IJAF C[C@H]1C[C@@H](C)CN(c2ncc(C(=O)NCCc3cccc(F)c3)c(-c3ccccc3)n2)C1 82133360 OIUYHUBDIXBDQK-KDURUIRLSA-N 432.543 4.738 0 1 IJAF CCCCNC(=O)[C@@H]1C[C@H](OCCCC)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 82198882 UQHIOFSSHWXYIQ-DQEYMECFSA-N 436.596 4.599 0 1 IJAF Cc1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(C)C)c2)nc1 96273770 BUICPXPKYZQWMX-UHFFFAOYSA-N 440.521 4.625 0 1 IJAF CCc1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4ccccc4)cc2)[C@@H]3C)cs1 142943470 BKHKRYBQDLJGGK-MRXNPFEDSA-N 429.549 4.848 0 1 IJAF O=C(CC1CCCC1)N1CCC(Oc2ccc(NC(=O)N3Cc4ccccc4C3)cn2)CC1 165948401 DVVAPWQWLSLATO-UHFFFAOYSA-N 448.567 4.579 0 1 IJAF CC(C)(C)CCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 168390435 WGHONYOAKAOZRZ-FCGDIQPGSA-N 445.401 4.768 0 1 IJAF Fc1cc(F)cc(CNc2cccc(-c3cc(N[C@@H]4CCCNC4)ncc3Cl)n2)c1 169703690 GVIAXNCAIPTPFV-QGZVFWFLSA-N 429.902 4.851 0 1 IJAF O=[S@@](CCCc1nc2c(Cl)c(Cl)cnc2[nH]1)c1ccc(Br)cc1 586958742 HZGOHIMHTGQJNK-QHCPKHFHSA-N 433.158 4.768 0 1 IJAF Cc1ccc(-c2cc(-c3nc4ccc(S(N)(=O)=O)cc4[nH]3)c3cccc(Cl)c3n2)o1 587082685 BEOAJBBLHYKRGS-UHFFFAOYSA-N 438.896 4.647 0 1 IJAF CCOC(=O)c1cnn(-c2ccc(-c3nc4nccc(Cl)c4[nH]3)cc2)c1C(F)(F)F 587115124 OIYHIFKZMAFWOY-UHFFFAOYSA-N 435.793 4.660 0 1 IJAF O=C1C[C@@H](c2nc3ccc(SC(F)(F)F)cc3[nH]2)CN1Cc1ccc(F)cc1F 587149679 POZZAHQVMNXEGG-LLVKDONJSA-N 427.398 4.969 0 1 IJAF O=C(Nc1ccc(F)cc1)N1CCC[C@@H]1c1nc2c(Br)cnc(Cl)c2[nH]1 587166336 BEPLZJRBMOYBSS-GFCCVEGCSA-N 438.688 4.882 0 1 IJAF COc1ccc(-n2cc([C@]3(C)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)cn2)cc1 587337509 BAVPDZYBEMZEPJ-RSXGOPAZSA-N 444.462 5.000 0 1 IJAF COC(=O)[C@H](C)[C@]1(Cc2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587355395 XOKNKAVXSJNNHU-HIXPLRPKSA-N 434.463 4.681 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(=O)n(Cc3cccc(C(F)(F)F)c3)c1)O2 587381732 KRFQPZGHZQPJQH-FQEVSTJZSA-N 428.410 4.513 0 1 IJAF N=c1[nH]c2ccc([C@]3(c4ccc(F)cc4)CC(=O)c4ccc5c(c4O3)CCCC5)cc2[nH]1 587503167 DGQMENXSGAAWSR-AREMUKBSSA-N 427.479 4.902 0 1 IJAF CC(C)(C)OC(=O)N1CCC([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587583885 VOCJTCGNNSWWIR-NLFFAJNJSA-N 439.508 4.760 0 1 IJAF CCOC(=O)[C@@H]1CC[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587594733 IEDCLITWZKFPCO-VJBLKOIQSA-N 430.456 4.690 0 1 IJAF O=C(O)c1ccc2c(c1)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1-2 587610066 PJORLSMKEKBEKN-YIXXDRMTSA-N 436.419 4.976 0 1 IJAF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(Cl)c1OC(C)=O 587691600 GYDMNFBFRGKXKR-YYSFKGJASA-N 442.712 4.799 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(N(C)C)nc3ccccc3c2O)N1 587756648 RMNVINHOPIIZOJ-WLRWDXFRSA-N 430.321 4.532 0 1 IJAF COCCCOc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OC 587793536 NMFDDEGVMVQMMX-ASSNKEHSSA-N 438.337 4.636 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1nc(Br)cnc1OC 587855811 KBWLAIOKIWNLIY-UHFFFAOYSA-N 444.116 4.806 0 1 IJAF CC(=O)Nc1nc2c(s1)[C@@]1(CC(C)(C)C2)NC2(CC2)Cc2ccc(Br)cc21 961616917 SDNYLPQTSWFOEV-NRFANRHFSA-N 446.414 4.758 0 1 IJAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@H](c3csc(-c4cccc(F)c4)n3)N12 962649577 XTDQJIIIYPGKFY-HYBUGGRVSA-N 433.508 4.685 0 1 IJAF CCOC(=O)CC[C@]1(c2ccc(-c3ccccc3)cc2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962907123 ZQHJVFSAXHHDNV-RPLLCQBOSA-N 447.506 4.679 0 1 IJAF COC[C@H]1CCCN1c1nc(NCc2cccc(C(F)(F)F)c2)c2ncn(C(C)C)c2n1 1857600358 GZJXJQMVMYKECP-QGZVFWFLSA-N 448.493 4.653 0 1 IJAF CCC(=O)N[C@@H](C)c1ccc(CN2CCc3cc(OC[C@H]4CC4(F)F)ccc3C2)cc1 1857627751 VYEPWISSSMPNCZ-HTAPYJJXSA-N 428.523 4.866 0 1 IJAF Cc1ccc(S(=O)(=O)N(C)C(=O)N[C@@H](C)c2ccccc2OCc2ccccc2)cc1 1857634307 WDHISUTWWPGLGS-IBGZPJMESA-N 438.549 4.665 0 1 IJAF CC(C)CC=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC(=O)[C@]4(C)[C@H]3CC[C@@]21C 2356409175 AZTOSTJEOKPAMT-IAFZCTMFSA-N 432.645 4.509 0 1 IJAF CC[C@H](C)N1CC(=O)N2C[C@H](c3ccccc3Cl)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2116974 LYCAFHNRNMDXRL-AKQVGLANSA-N 435.955 4.651 0 1 IJAF biogenic Cc1c(O)cc2c(c1O)C(=O)[C@H](c1cc3c(cc1O)O[C@]1(C)CC[C@@H]4[C@@H]1[C@@H]3C4(C)C)CO2 13437129 UVHLXFVVOMQROE-JTLORCCTSA-N 436.504 4.771 0 1 IJAF biogenic O=C(Cc1ccc(F)cc1)N(Cc1cccnc1)C1CCN(CCc2cccs2)CC1 24882419 WJAARBCPSJUOIT-UHFFFAOYSA-N 437.584 4.561 0 1 IJAF CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncnc2cccnc12 29469830 PRXDGPJENDUSBX-UHFFFAOYSA-N 436.523 4.679 0 1 IJAF COc1ccccc1Oc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1 34753280 RGWJYCCSHANDCO-UHFFFAOYSA-N 445.498 4.872 0 1 IJAF in-vitro Cc1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nn1C 40430386 QQDIVKOKWFCMGV-UHFFFAOYSA-N 442.611 4.892 0 1 IJAF COc1ccc(Oc2cc(Nc3cccc(OC)c3C(N)=O)c(C(F)(F)F)cn2)cc1 73163046 OHQKKBIYGPOIJR-UHFFFAOYSA-N 433.386 4.752 0 1 IJAF Cc1cc(C)c2c(c1C)O[C@@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)CC2 73314447 RUAAPYPVRBOYLH-GBXCKJPGSA-N 425.550 4.669 0 1 IJAF COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3Cc2ccccc2)ccc1-n1cnc(C)c1 95576449 GEAXGUUWFUZNAF-YQZDYSOMSA-N 428.536 4.624 0 1 IJAF OC[C@H]1[C@H](c2ccc(/C=C/c3ccccc3)cc2)[C@H]2CN(Cc3cccnc3)CCCCN21 95877021 ORVIWTYNJHNTDZ-OBGOALODSA-N 439.603 4.677 0 1 IJAF C[C@]1(c2cc(Br)cc(CC(=O)c3ccc(Cl)cn3)c2)CCSC(N)=N1 96174283 MFGJCJIMSBGKQI-GOSISDBHSA-N 438.778 4.590 0 1 IJAF CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(NC(=O)C3CCCCC3)cc12 96273885 SPZFWGLIGJYXRE-UHFFFAOYSA-N 433.508 4.729 0 1 IJAF COc1cccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4C(=O)Nc3cc(F)ccc3F)cc2)c1 100101365 STRGRZAZUDCNPM-UBRQYEGLSA-N 435.474 4.612 0 1 IJAF C#Cc1cc2c(cc1N1CCN(C3CCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 114800401 FLLVBTUETQQQPR-UHFFFAOYSA-N 448.570 4.566 0 1 IJAF OC[C@H]1CCCN1CCOc1ccc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)cc1 118635977 GGTZHCUZWHTXIC-RUZDIDTESA-N 432.951 4.637 0 1 IJAF Cc1cc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cn2nc(C)c(CC(=O)O)c2C)cc1 142205729 RDAMISOWZNDDBQ-UHFFFAOYSA-N 445.441 4.755 0 1 IJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc([C@@H]3C[C@H](O)c4ccccc43)[nH]c2c1 586900275 BCTFMKBJWSEXPU-NQIIRXRSSA-N 439.924 4.586 0 1 IJAF O=Cc1ccc(OCc2occc2-c2nc3cc(Br)cc(C(=O)O)c3[nH]2)cc1 586901201 QZTMMUGSPZZCER-UHFFFAOYSA-N 441.237 4.675 0 1 IJAF Fc1cnc2[nH]c(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)nc2c1 586965627 MZGYQEMPJHMMBX-UHFFFAOYSA-N 440.891 4.943 0 1 IJAF Oc1c(Br)ccc2nc(-c3cc(C(F)(F)F)ncc3Br)[nH]c12 587114534 DMSQVONGYTVZOC-UHFFFAOYSA-N 437.013 4.874 0 1 IJAF CN(C)S(=O)(=O)c1ccc2nc(/C(=C\c3ccc(F)cc3)c3cccs3)[nH]c2c1 587163825 LMJUUBSQEIKRMS-ATVHPVEESA-N 427.526 4.603 0 1 IJAF CC(C)c1nn(-c2ccc(F)cc2)c2nc(C3CC3)cc(-c3nc4ccnc(N)c4[nH]3)c12 587168855 PATZNFLBOJRVAH-UHFFFAOYSA-N 427.487 5.081 0 1 IJAF C[C@]1(CC(=O)Nc2ccc(F)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335241 QJUUHIOPUACNCX-ISKFKSNPSA-N 441.405 4.956 0 1 IJAF CC(C)(C)OC(=O)N1[C@H]2C[C@H]1CC1(C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336900 KZGOKZHAUMFXPL-XGHQBKJUSA-N 439.483 4.801 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(CCCc3c2cnn3-c2ccccn2)[C@@H]1c1ccc(F)cc1 587343874 VUSPSYJKPCPNMN-AOYPEHQESA-N 441.462 4.703 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN(C(=O)OCc3ccccc3)[C@H](C(F)(F)F)C1)O2 587381524 GLPWCQVQNDAOKP-UGKGYDQZSA-N 448.441 4.645 0 1 IJAF COc1ccc(Cc2nc(C)c([C@]3(C)CC(=O)c4cc(C)cc(N)c4O3)s2)cc1OC 587411029 AOQOJBVXGLCBPS-DEOSSOPVSA-N 438.549 4.831 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1sc(=O)n(Cc3ccccc3)c1Cl)CC2=O 587494130 INFLWLAIIPHLNE-GOSISDBHSA-N 429.925 4.976 0 1 IJAF COc1ccc(I)cc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587504650 KKMKUCTUXHMTCL-LJQANCHMSA-N 434.273 4.885 0 1 IJAF CCOC(=O)[C@H](CC)Oc1ccccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587597983 XDEAVOLYJSGINI-KDSXSNECSA-N 448.471 4.816 0 1 IJAF Cc1ccc([C@@]2(CCn3ccnc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587753870 KCZRSMRKSAKYCJ-KSFYIVLOSA-N 428.349 4.961 0 1 IJAF COc1ccc(-c2n[nH]cc2[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587800518 BGEHPALKTQOPTM-FIKIJFGZSA-N 446.320 4.619 0 1 IJAF CCS(=O)(=O)c1c(Cl)cccc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587845531 BGSWDYQLUUAUAT-QGHHPUGFSA-N 446.769 4.659 0 1 IJAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@H]1c1[nH]nnc1-c1ccccc1 961780631 WONQMXWJPFFFAV-HSZRJFAPSA-N 431.540 4.712 0 1 IJAF COc1ccc([C@@]2(c3cccs3)c3cccc(F)c3CCN2[C@H]2CCSC2)cn1 962719422 VULGBNJVZPCICZ-SBUREZEXSA-N 426.582 4.946 0 1 IJAF Cc1ccc([C@@]2(c3c(N)sc4c3CCC4)NC[C@H]3CC(=O)N(C)c4cccc2c43)c(C)c1 963030229 QBXMBTVSZFEJGJ-XGCWNURASA-N 443.616 4.781 0 1 IJAF Cc1cc2c(cc1O)[C@@H](c1ccc(COc3c(C)cccc3Cl)o1)N[C@H](C(=O)O)C2 963506970 GRGYDZVKIOTMGT-RXVVDRJESA-N 427.884 4.523 0 1 IJAF 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O=C(Nc1ccc(-c2cn[nH]c2)c(C(F)(F)F)c1)Nc1nnc(-c2ccncc2)s1 96284286 VILVOUXTNLPORY-UHFFFAOYSA-N 431.403 4.653 0 1 IJAF Cc1ccc2c(c1)-n1c(C)nnc1[C@@H](NC(=O)OCc1ccccc1)N=C2c1ccccc1 96284875 PTRRKSRJGGHNOB-XMMPIXPASA-N 437.503 4.660 0 1 IJAF CCOC(=O)Cc1csc(N2N=C(c3ccccc3)C[C@H]2c2c(F)cccc2F)n1 98082036 USFNMSNKMUFXLP-IBGZPJMESA-N 427.476 4.883 0 1 IJAF CCN(CC)CCOc1ccc(Nc2ncc3ccc(=O)n([C@@H]4C[C@@H]5CC[C@@H]4C5)c3n2)cc1 100372647 DHOSGLXAUZKCBJ-DNVFCKCGSA-N 447.583 4.617 0 1 IJAF CNC(=O)N(OC)c1ccccc1COc1cc(C(F)(F)F)nc(Nc2ccccc2)n1 103294440 USMLJTOZMAMYKG-UHFFFAOYSA-N 447.417 4.525 0 1 IJAF Cc1ccc(-c2cc(C(=O)N[C@@H](C)c3cnccn3)cc(N(C)C(=O)C(C)C)c2)c(F)c1 142656262 YGZQLEPIOWHHLS-KRWDZBQOSA-N 434.515 4.701 0 1 IJAF COc1ccc(-n2nc(SC)c3ccc(C(=O)c4ccc5ncn(C)c5c4)cc32)cc1 169706058 WZMCBODUTXIVRP-UHFFFAOYSA-N 428.517 4.874 0 1 IJAF COc1ccc2c3c1O[C@H]1[C@H]4OC[C@@]4(CCCCc4ccccc4)C[C@@H]4[C@@H](C2)N(C)CC[C@]341 194854903 CQYVRVJVDCTZCD-BTLXJWPCSA-N 445.603 4.772 0 1 IJAF O=C1c2cc3c(cc2C2(CC2)N1CCC1CCN(Cc2ccccc2Cl)CC1)OCO3 206556654 PXEIHBAZARSEDE-UHFFFAOYSA-N 438.955 4.816 0 1 IJAF O=C(O)CCC(=O)N(C1CC1)[C@@H]1c2ccccc2N(C(=O)OCc2ccccc2)[C@H]2CC[C@H]21 208792639 KBWMVRCDIQNGHO-JLRUASKGSA-N 448.519 4.519 0 1 IJAF CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@]1(O)[C@H](O)[C@H]3O 257460304 JYZONTNDJOOGSM-BFRMBUDFSA-N 446.672 4.611 0 1 IJAF endogenous,in-man CN(c1ccc2[nH]c(-c3n[nH]c4ccccc34)cc2n1)S(=O)(=O)c1ccc(Cl)cc1 299855631 BBZFMWRLZFCJHU-UHFFFAOYSA-N 437.912 4.585 0 1 IJAF Cc1cc(NS(=O)(=O)C2CC2)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)c1 473144389 ARYRCGSUJZWHTF-UHFFFAOYSA-N 449.500 4.842 0 1 IJAF COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 586915448 DFMDRCGSFHHVRL-XIKOKIGWSA-N 425.357 4.828 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc(F)cc(F)c3[nH]2)c1 586930923 QATMCYRQEBJLRD-UHFFFAOYSA-N 448.539 4.529 0 1 IJAF Cc1ccc(-c2nnc(SCc3nc4cc(Br)c(F)cc4[nH]3)n2C)cc1 586965906 VHOHTIWSJRLHMN-UHFFFAOYSA-N 432.322 4.861 0 1 IJAF Cc1cc(F)c2[nH]c(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@H](C)C3)nc2c1 586968501 PCMANDMTDMQIKE-GASCZTMLSA-N 437.544 4.860 0 1 IJAF O=C(c1ccccc1)c1ccc2[nH]c(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)nc2c1 587118195 KJPPCSDLCOCXPK-UHFFFAOYSA-N 437.381 4.713 0 1 IJAF COc1cc2c3c(c1)O[C@]1(CN(C(=O)OC(C)(C)C)CC[C@@H]1c1ccccc1)[C@@H](C2)C3=O 587438836 RNLNEFYGZIDBMC-GOHWNWGWSA-N 435.520 4.606 0 1 IJAF CC(C)[C@H](CNC(=O)OC(C)(C)C)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572242 OPIUGXOKORYXIA-BPXKWBHBSA-N 427.497 4.519 0 1 IJAF Cc1cnc(NC(=O)C(C)(C)C)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587577395 KEFKYRDLCGYVNV-DENIHFKCSA-N 432.476 4.783 0 1 IJAF Cc1c([C@]2(C(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)sc2ccccc12 587616506 CZSUSRYJKHABNL-NTKDMRAZSA-N 432.453 4.857 0 1 IJAF Cc1cc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)ncc1Br 587681472 JOGHKLGXUOMZSY-BMLIUANNSA-N 428.143 4.852 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(=O)c2cc(Cl)ccc2O)N1 587697234 NAXWJWYXQYFDGU-GIGQVBGESA-N 426.713 4.970 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ncccc2NC(=O)OC(C)(C)C)N1 587742172 JTAPLMSJMBLWEC-GTNSWQLSSA-N 436.325 4.954 0 1 IJAF COC(=O)c1sccc1O[C@H](C)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587845316 QIAORSUDXQRAOA-BFKGZMGPSA-N 442.350 4.653 0 1 IJAF O=N[C@@H](COc1cc(F)cc(F)c1)n1c(O)cc(-c2ccc(Br)cc2)c1O 587946119 SKFKIUJYVWGWAW-MRXNPFEDSA-N 439.212 4.951 0 1 IJAF CN1C(=O)C[C@@H]2CN[C@H](c3cn(Cc4ccccc4)nc3-c3ccccc3)c3cccc1c32 963015918 BKCKLJSNMWCHAK-PIKZIKFNSA-N 434.543 4.741 0 1 IJAF COc1cc(-c2csc(N3CCCn4nc5c(c43)CCCC5)n2)ccc1-n1cnc(C)c1 1857590638 NAVWBLXQSXUGNU-UHFFFAOYSA-N 446.580 4.930 0 1 IJAF CCOC(=O)C1=C2CCCN2C(c2ncc(F)cc2F)=N[C@@H]1c1ccc(F)cc1Cl 1857746114 SVYNCXSKOJFLBE-GOSISDBHSA-N 435.833 4.567 0 1 IJAF Nc1ccc(S(=O)(=O)Cc2nc3ccccc3n2Cc2ccc(Cl)cc2Cl)cc1 1857751015 ZKKXYXDWBBZYNL-UHFFFAOYSA-N 446.359 4.948 0 1 IJAF COc1ccc(-c2noc(-c3ccc(Cl)cc3F)c2C(=O)N[C@H]2CCCC[C@@H]2O)cc1 774013 ZRJNDGVPIJUNTB-OALUTQOASA-N 444.890 4.843 0 1 IJAF COc1ccc(-c2onc(-c3ccccc3Cl)c2C(=O)NC(C)C)c(OC)c1OC 774804 KQPDRDMTMHFLNK-UHFFFAOYSA-N 430.888 4.826 0 1 IJAF CC(C)c1ccc(-c2onc(-c3ccccc3Cl)c2C(=O)NCCOCCO)cc1 2482032 DMNZBVOKHNUPSU-UHFFFAOYSA-N 428.916 4.524 0 1 IJAF CN(C(=O)[C@@H]1CCc2csc3cccc1c23)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1 3787774 MPLOOKCTVWUMQO-QILISPFLSA-N 438.637 4.956 0 1 IJAF Cc1cc(C)c(NC(=O)[C@H](C)n2c(=O)cc(-c3ccccc3)c3c(C)nn(C)c32)c(C)c1 8605144 LBCQTZAXYKPFOM-IBGZPJMESA-N 428.536 4.835 0 1 IJAF Cc1ccc2c(c1)[C@@H](CC(=O)O)CC21CCN(C(=O)NC2C3CC4CC(C3)CC2C4)CC1 45357855 NNJVHRDAROUEEZ-LMSJDQFCSA-N 436.596 4.825 0 1 IJAF O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)c4cccc5ccccc45)c3)c2[nH]1 45368874 HOWWYOGTDZIOQM-UHFFFAOYSA-N 431.473 4.603 0 1 IJAF Cc1ccc(NS(=O)(=O)c2cc3c(cc2/C=C/c2ccccc2)NC(=O)CO3)cc1C 72138455 PSQKROPAUXFMFR-MDZDMXLPSA-N 434.517 4.606 0 1 IJAF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2ccco2)C1 82142320 GAYBRJFRBDZKFE-IRXDYDNUSA-N 448.523 4.728 0 1 IJAF CCc1ccc(S(=O)(=O)n2ccc3ccc(Cl)cc32)cc1NC1CCN(C)CC1 95572880 SBYIYEABEHQHQQ-UHFFFAOYSA-N 431.989 4.600 0 1 IJAF C[C@H]1C(=O)N[C@H](c2cccc(Cl)c2)C/C=C/C[C@@H](C)Oc2ccccc2C(=O)N1C 95664053 PYMAUDDQBOVGEE-QWSZYGFMSA-N 426.944 4.775 0 1 IJAF Cc1nc2c(o1)CCN(C(=O)Cn1cc(-c3ccc(F)c(C)c3)nc1-c1ccccc1)C2 96284544 NOYOSCATYPPFNA-UHFFFAOYSA-N 430.483 4.546 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4C[C@H](O)[C@]23C)O[C@]12CC[C@@H](C)CO2 255281976 XWCNCRAHMRTGCU-MTLICYOZSA-N 430.629 4.685 0 1 IJAF Cn1c2c(c3ccccc31)CC(=O)N(c1ccc(F)c(Cl)c1)[C@@H]2C(=O)NC(C)(C)C 299824619 HXOTTYYJMIGTPK-NRFANRHFSA-N 427.907 4.516 0 1 IJAF CC(C)(C)C(=O)N1CSC[C@H]1c1nc2cc(Br)c(Br)cc2[nH]1 587042597 NFTAOCLCBZXVMS-LBPRGKRZSA-N 447.196 4.708 0 1 IJAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cc5c(cc4[nH]3)OCCCO5)c(F)c2)c1 587147364 OAHYNLHHERCSRW-UHFFFAOYSA-N 434.423 4.904 0 1 IJAF COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCc1ccc(C(=O)O)cc1 587400551 QVCPTALYPQBPCN-JOCHJYFZSA-N 433.460 4.570 0 1 IJAF COc1cc2c3c(c1)O[C@@](C)(c1c(OC)cccc1OC(=O)c1ccccc1)[C@@H](C2)C3=O 587443853 QABWCURMARMAAN-HFJWLAOPSA-N 430.456 4.586 0 1 IJAF C[C@]1(c2ccc(OC3CCOCC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587607393 HBWXPOIYQADTFN-ZEQKJWHPSA-N 432.472 4.827 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2nc(Br)ccc2F)N1 587725768 FWSIGMZAEPKHKX-BCTVWOGZSA-N 432.106 4.683 0 1 IJAF COc1ccc(-n2ncc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c2C)cc1 587762566 FXCIBHQLSGNCBH-LAJNKCICSA-N 430.321 4.715 0 1 IJAF COc1ccc(-c2n[nH]cc2[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587802543 MRRYWBZLYNJUSR-FIKIJFGZSA-N 446.320 4.619 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nc2ccc(Br)cc2[nH]1 587866856 LDZBQPACEOSOBZ-UHFFFAOYSA-N 438.207 4.601 0 1 IJAF O=C(CCc1nc2ccccc2s1)N1CC[C@@H]2C=NN=C(Cc3ccc(F)cc3)[C@H]2C1 914431339 BSWOIMAAUKKRAB-MJGOQNOKSA-N 434.540 4.516 0 1 IJAF COc1ccccc1CC[C@]1(c2ccc(F)c(F)c2)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963028905 MKIMEMIWOFJMQE-XRHLQHRESA-N 448.513 4.903 0 1 IJAF COc1cccc2cc3c(nc12)[C@H](C1CC2(CCN(C(=O)OC(C)(C)C)CC2)C1)NCC3 963049142 VESHVVFARALEKL-QFIPXVFZSA-N 437.584 4.858 0 1 IJAF C(=C/c1cc(/C=C/c2ccc3cc[nH]c3c2)n[nH]1)\c1cccc(OCCN2CCOCC2)c1 1772629527 XTSLOBIANIIKBB-XVYDYJIPSA-N 440.547 4.943 0 1 IJAF Cc1cccc(C)c1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1nccs1 1857569950 PSRXRSKMFKEPEN-NRFANRHFSA-N 446.576 4.540 0 1 IJAF COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3c4c(nn3C)CCC4)c12 1857631840 UTUWSIJTBRMJLU-UHFFFAOYSA-N 443.511 4.666 0 1 IJAF CC1=C[C@H](CNC(=O)NC2CCCCC2)[C@@H](C(C)C)C[C@H]1CC(=O)NCc1cccnc1 2356319165 JTTPSRQRBBOCDL-WMTXJRDZSA-N 440.632 4.574 0 1 IJAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](CO)CO2 2356483004 VMVODFKYINXZDT-JJNOYDMVSA-N 432.645 4.766 0 1 IJAF COc1ccc(Nc2nccc3c2cc(-c2ccc(C(=O)N(C)C)cc2)n3C)c(OC)c1 206016800 HFKAJIYQNPASTC-UHFFFAOYSA-N 430.508 4.703 0 3 IJAF O=c1c2cc(I)ccc2nc(-c2cccs2)n1Nc1ccccc1 1663528 BKWSKDPJKODCJX-UHFFFAOYSA-N 445.285 4.605 0 1 IJAF O=C(NCCOc1ccccc1)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(F)cc1Cl 4051696 FTDMEMDXLLDVMV-JTHBVZDNSA-N 438.886 4.766 0 1 IJAF COc1c(C(=O)N[C@H]2CCN(C3CCCCC3)C2)cc(Br)c2ccccc12 13862863 UWMANVFYGMUYDW-HNNXBMFYSA-N 431.374 4.748 0 1 IJAF O=C(CCN1C(=O)c2ccccc2Sc2ncccc21)N[C@@H]1CCCc2ccccc21 20512178 WESDQRQHHBRBJM-HXUWFJFHSA-N 429.545 4.777 0 1 IJAF O=C(NC1CCN(Cc2ccc3sccc3c2)CC1)c1cc(=O)c2ccc(F)cc2o1 36126716 SZJOZHJPOSHWMC-UHFFFAOYSA-N 436.508 4.541 0 1 IJAF COc1ccc([C@H]2CNC(=O)C23CCN([C@@H]2CCCC[C@@H]2c2ccc(F)cc2)CC3)cc1 38147544 YWOLKYQOHPVFSL-UBFVSLLYSA-N 436.571 4.856 0 1 IJAF CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OC 43206273 OZCSUWJJBCTGGK-UHFFFAOYSA-N 425.403 4.596 0 1 IJAF CC(C)N(CCOc1ccc2c(c1)-c1nc(N)nc(-c3ccc(F)cc3)c1C2=O)C(C)C 49048390 XPWXTSNMGCRLTD-UHFFFAOYSA-N 434.515 4.574 0 1 IJAF COC(=O)c1cc(F)c(-c2c(=O)ccn3c(-c4ccc(F)cc4F)cccc23)c(F)c1 49125229 IODPFQZLNNEUDN-UHFFFAOYSA-N 427.353 4.977 0 1 IJAF C[C@]1([C@@H](O)c2ccc(F)cc2)OC(=S)N(c2ccc(Cl)c(C(F)(F)F)c2)C1=O 72177476 AJMHIODQRJCHJZ-WMLDXEAASA-N 433.810 4.638 0 1 IJAF CCOC(=O)c1ccnc(Oc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)c1 96271587 MKZCPAAWHWWFOU-UHFFFAOYSA-N 432.885 4.505 0 1 IJAF COc1c(O)c(C2(c3cnc[cH-]3)CCCCC2)c2[o+]c(-c3ccc(O)cc3)[cH-]c(=O)c2c1O 103533390 KYOUNPNIAMXQNV-UHFFFAOYSA-N 446.479 4.950 0 1 IJAF biogenic,in-vitro N[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3cc(F)ccc3F)n2)C1 168315803 QZMATTFCDNXEHE-HIFRSBDPSA-N 426.442 4.798 0 1 IJAF CS(=O)(=O)c1ccc(-c2cnc3ccc(-c4ccc(C(F)(F)F)c(F)c4)nn23)cc1 169306680 YPVVRJQMGDQQGL-UHFFFAOYSA-N 435.402 4.625 0 1 IJAF C[C@H](C(=O)CC[C@@H](C)CO)[C@@H]1C(=O)C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 256416878 GDKGOXUWEBGZBY-FXPUEHDUSA-N 430.629 4.719 0 1 IJAF endogenous,in-man NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(F)cc3F)n2C2CCCCC2)cc1 473107211 IETDIJVGOGPMHF-DAFNUICNSA-N 449.548 4.880 0 1 IJAF CC(C)(C)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc2n1 586944468 RTFZPDWVKJPGDH-UHFFFAOYSA-N 440.594 4.505 0 1 IJAF O=C(Cc1ccsc1)N1[C@H](c2nc3ccc(Br)nc3[nH]2)C[C@H]2CCCC[C@@H]21 587028380 XHOLVWHCVGSHDQ-KBMXLJTQSA-N 445.386 4.857 0 1 IJAF O=S(=O)(Nc1cc(-c2nc3cc(Cl)ncc3[nH]2)ccc1Cl)c1ccc(F)cc1 587171491 QJUDVIHDQNCIGG-UHFFFAOYSA-N 437.283 4.872 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3c2ccc(Cl)c3F)[C@@H]1c1ccc(F)cc1 587331471 HFVNMLPRBMWYBB-VGSWGCGISA-N 427.790 4.530 0 1 IJAF C[C@H](Oc1cccnc1)[C@]1(/C=C/N(C)C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332191 CLNRYNXRHNZFOM-LWAURNENSA-N 448.494 4.567 0 1 IJAF C[C@@H]1C(=O)Oc2ccc(Cl)cc2[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587336669 ZDTZZLRGNSELKS-CYVZUXCRSA-N 438.838 4.994 0 1 IJAF O=C(O)C1=C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(Br)ccc2O1 587500871 YPLFWWQXMWCQLZ-JOCHJYFZSA-N 441.277 4.550 0 1 IJAF O=C(c1ccccc1Br)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587654332 SHGMCDBGIOBFCC-UHFFFAOYSA-N 441.231 4.793 0 1 IJAF O=C(COc1cccc(C(F)(F)F)c1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658315 LAHVTVZNPNVBBU-UHFFFAOYSA-N 442.368 4.941 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](Cc2ccc(Cl)c(Cl)c2)(C(=O)O)N1 587692214 GAFBOPYGLKLLHV-DYBLOJMWSA-N 447.131 4.952 0 1 IJAF CCOC(=O)C[C@@]1(c2ccc(F)cc2F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587724211 FYBYFRJAOLHAJH-YBTHPKLGSA-N 442.275 4.597 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cnc3ccccc3c2C(=O)O)N1 587777288 GOEJZRMZWBQORM-WIUDPPPLSA-N 429.289 4.632 0 1 IJAF O=C(c1cc(Br)c(Br)o1)n1nc2cc1Oc1ccc(F)cc1-2 587873344 ZJUYMRJVEDPLHG-UHFFFAOYSA-N 428.011 4.601 0 1 IJAF COc1ccc(-c2cccc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)c2C)c(OC)c1 587930292 SKVRXKXLIQKPTG-UHFFFAOYSA-N 442.563 4.974 0 1 IJAF Oc1ccc(OCCc2ccccc2)n1-c1cc(Br)cnc1Br 587939342 DNZUMWSAFHZCOZ-UHFFFAOYSA-N 438.119 4.724 0 1 IJAF Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C(=O)NC3CC3)cc2)cc1 653713052 WSLNJPSSJUGUCS-UHFFFAOYSA-N 441.575 4.995 0 1 IJAF Cc1ccccc1[C@]1(c2ccccc2CN2CCOCC2)NCCc2cccc(Cl)c21 963380731 MLRKMMZSSHOUPM-HHHXNRCGSA-N 432.995 4.918 0 1 IJAF CNc1ccc([C@@]2(C)c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)cc1N 963914322 HPKHZRMRASSZOB-CJAUYULYSA-N 439.556 4.519 0 1 IJAF CCCCCCC(=O)/N=c1\c2c3c(ccc2cc2n1CCc1cc4c(cc1-2)OCO4)OCO3 1857549893 NELVRGDGNTVDEA-CYYJNZCTSA-N 446.503 4.720 0 1 IJAF COc1ccc2c(c1)c(-c1[nH]c(=N)sc1C)cn2S(=O)(=O)c1ccc2ccccc2c1 1857568886 YKAQJSXSCIAOEO-UHFFFAOYSA-N 449.557 4.885 0 1 IJAF C[C@H]1c2ccccc2CCN1c1nc2c(cnn2C(C)(C)C)c(=O)n1Cc1ccc(F)cc1 1911575771 AWMDJFVAFHZSRH-KRWDZBQOSA-N 445.542 4.659 0 1 IJAF CCCCCCC1=NO[C@H](c2ccsc2)[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 4216397 VWKOQIRHGVEDHW-DFQSSKMNSA-N 449.617 4.888 0 1 IJAF COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(Nc4ccccc4)nc32)c1 4238370 OGROMJXZYLPVGZ-UHFFFAOYSA-N 441.516 4.716 0 1 IJAF COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccccc1C 13676643 BGFYEOBLDYCILL-UHFFFAOYSA-N 437.536 4.639 0 1 IJAF Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(COc1ccc(/C=C3\SC(=O)NC3=O)cc1)O2 26960015 KHWHTBDGXPHZMC-AYUSBESLSA-N 439.533 4.804 0 1 IJAF CCOC(=O)Cc1c(COCc2ccccc2)c(C(=O)OCC)cn1Cc1ccccc1 28474544 NCXGEIINCOTPHK-UHFFFAOYSA-N 435.520 4.536 0 1 IJAF CC(C)[C@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@H](C)C1)NC(=O)/C=C/c1ccc(O)cc1 40718638 LGWQLPKNPOCPDB-NAOHIIHASA-N 436.596 4.552 0 1 IJAF C[C@H]1C[C@H](N(C(=O)CC(=O)O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1 49785555 OHZMOPGOBJMVSY-MBSDFSHPSA-N 428.488 4.675 0 1 IJAF Clc1ccc(CNc2ncnc3c2nc(-c2ccsc2)n3C[C@H]2CCCO2)cc1 82184984 YEKDHXYRWBHGBN-QGZVFWFLSA-N 425.945 4.999 0 1 IJAF COc1cc(Br)c(CNc2ccc(Cl)c(OCCN(C)C)c2)cc1OC 95603597 UPHFHBWITHDJNQ-UHFFFAOYSA-N 443.769 4.672 0 1 IJAF COc1ccc([C@]2(c3cccc(-c4cccnc4)c3)NC(=N)N(C3CCCCC3)C2=O)cc1 103242633 IJSKTUPILCNGRO-HHHXNRCGSA-N 440.547 4.700 0 1 IJAF O=C(Nc1nc(-c2ccc(O)cc2)c(Cc2ccc(F)cc2)s1)c1ccc(O)c(O)c1 115807142 VYDVDARLGOKJIO-UHFFFAOYSA-N 436.464 4.909 0 1 IJAF CSc1ccc(N2C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@@H]2c2ccccc2OCC2CC2)cc1 169696740 AMZRNZZRYMVDCM-YADHBBJMSA-N 437.561 4.696 0 1 IJAF CCN1CCN(C(=O)c2cn(CC3CCCCC3)c3c(Br)cccc23)CC1 205036638 WAVJJPWCGPIOGQ-UHFFFAOYSA-N 432.406 4.762 0 1 IJAF c1ccc2sc(C[C@@H]3CCCN(c4ncnc5cc(N6CCOCC6)ccc45)C3)nc2c1 205121902 FRXSUOSGCQLDSK-SFHVURJKSA-N 445.592 4.535 0 1 IJAF CC/C=C/COc1cc(OC)c2c(=O)c(OC)c(-c3ccc4c(c3)OCO4)oc2c1OC 238733609 PUKVJULQJYRHME-VOTSOKGWSA-N 440.448 4.560 0 1 IJAF COc1ccc(NS(=O)(=O)c2ccc3nc(/C=C/c4ccc(F)cc4F)[nH]c3c2)cc1 587150236 LPGCIMLEMQQRQF-QDEBKDIKSA-N 441.459 4.821 0 1 IJAF Nc1cccc([C@@]2(c3ccncc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587330998 CQHRSCJSKNHIMY-AOYPEHQESA-N 426.447 4.811 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(Cc3cccc(Br)c3C2)N1 587677996 BYDUSPDGNJQPHM-MGNBDDOMSA-N 425.139 4.879 0 1 IJAF COC(=O)C[C@@]1(c2ccccc2Cl)N[C@H](C)Cc2cc(Br)c(F)cc21 587693921 FZSNZWJNMHKWOH-WYRIXSBYSA-N 426.713 4.583 0 1 IJAF Cc1ccc([C@]2(CC(=O)C(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)s1 587717673 GIBXKNCAZNQUFU-YYSFKGJASA-N 432.305 4.960 0 1 IJAF Cc1ccc([C@]2(CC(=O)C(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587723892 YMFDOFVIDPFJCX-YUNKPMOVSA-N 426.276 4.899 0 1 IJAF CCN(CC)CCOc1ccccc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587741175 LZQYBFOSVGFQPJ-NYHFZMIOSA-N 435.381 4.932 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccncc2NC(=O)OC(C)(C)C)N1 587742644 LHDKGVIQINOTTE-ZMZPIMSZSA-N 436.325 4.954 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(CCC(=O)O)c3ccccc23)N1 587755192 GNOBFDWZZRYPQH-XUSGNXJCSA-N 431.305 4.641 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H]3[C@H](CCN3C(=O)OC(C)(C)C)C2)N1 587765151 BQIMLQQWTJLQQX-VAKIIFTPSA-N 439.369 4.737 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cc(C2CC2)nc2onc(C)c12 587862858 ZENCEVUZINOFCQ-UHFFFAOYSA-N 442.397 4.988 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1nc(-c2ccccc2)no1 587863854 BWWWJHYGQSDCLX-UHFFFAOYSA-N 428.370 4.706 0 1 IJAF CCCCS(=O)(=O)c1ccc([C@H]2NC3(CC3)Cc3ccc(Br)cc32)cc1 961614883 NFJAIJHHGJXHKA-HXUWFJFHSA-N 434.399 4.791 0 1 IJAF Cc1ccncc1[C@@]1(c2ccc(F)cc2F)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962772311 VTSNIGQWCOWLLB-RBBKRZOGSA-N 432.392 4.606 0 1 IJAF CC(C)(C)OC(=O)N1c2ccccc2[C@@]2(CC1(C)C)N[C@H](C(=O)O)Cc1cc(F)ccc12 962905276 ZLUYBLUXPDYOTI-DFBJGRDBSA-N 440.515 4.592 0 1 IJAF CCOC(=O)CCC[C@@]1(C2CC2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962951421 HDCVRDSFCDLUQN-QFIPXVFZSA-N 425.491 4.696 0 1 IJAF CN1C=C(C(=O)O)[C@@]2(c3cc(Cl)ccc31)c1ccsc1CCN2Cc1cccnc1 962998305 UXHNLRTUDDSNEO-QHCPKHFHSA-N 437.952 4.517 0 1 IJAF Cc1ccc(-c2cc3c(=N[C@@H](CC4CCCCC4)P(=O)(O)O)nc[nH]c3s2)cc1 1772617262 FFVLJGPYNPYDCH-LJQANCHMSA-N 431.498 4.975 0 1 IJAF COc1ccc(-c2nc3cc(NC(=O)[C@H](C)Oc4cccc(F)c4F)ccc3o2)cn1 1857645574 DYWDDZVJIZPXJJ-LBPRGKRZSA-N 425.391 4.583 0 1 IJAF CCOc1ccccc1-c1onc(-c2ccc(OC)cc2)c1C(=O)N[C@@H](CO)[C@@H](C)CC 774028 PSCQMPCHIWDYDI-JXFKEZNVSA-N 438.524 4.553 0 1 IJAF O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(F)c(S(=O)(=O)NC2CCCC2)c1 3031003 OWCNVNCBLZGVNQ-UHFFFAOYSA-N 431.316 4.606 0 1 IJAF Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC[C@H](C(=O)NCCc2ccccc2)C1 8597746 IFXXIWZVMIXKDE-NRFANRHFSA-N 437.971 4.874 0 1 IJAF Cc1cc2c(c(-c3ccc4nc(C)ccc4c3)c1)O[C@H](CNC(=O)Cc1ccn(C)c1)C2 11785911 FLYKQPYALHBFIX-QHCPKHFHSA-N 425.532 4.520 0 1 IJAF CCc1oc(=O)c(Cc2c(O)c(CC=C(C)C)c(O)c(C(=O)C(C)C)c2OC)c(O)c1C 13374412 VWDGNCUNEHUUNG-UHFFFAOYSA-N 444.524 4.574 0 1 IJAF biogenic COc1ccccc1OC(C)(C)[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 13740472 BKUIFBFTMKKWAP-GWLGBLMRSA-N 441.524 4.789 0 1 IJAF CC[C@@H]1C=CC(=O)O[C@@H]1[C@H](C)C[C@@H](C)[C@@H](O)C[C@H](O)/C=C\C=C/c1cccc(O)c1Cl 40421745 PYYRNYVESSAKJY-IMLKSGCISA-N 448.987 4.897 0 1 IJAF COc1ccc(Oc2nc(NC3CCCCC3)nc(N3CCc4ccccc4C3)n2)cc1 82066617 OADDHLLZUWGJHP-UHFFFAOYSA-N 431.540 4.980 0 1 IJAF CCCC[C@H](Nc1nc(-c2cccc(OC)c2)cs1)C(=O)NCCOc1ccccc1 82195654 QWDKDSZGKRPMMB-NRFANRHFSA-N 439.581 4.985 0 1 IJAF COc1cc(Br)ccc1[C@H]1/C(=C(\O)OC2CCCCC2)C(C)=Nc2ncnn21 103531529 JKPZLVYMVRDQIX-GHNGSUTGSA-N 447.333 4.864 0 1 IJAF Cc1ccc(-c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C)cc3F)n2)cc1 143363456 NJLJNKGQLDIRNX-UHFFFAOYSA-N 426.455 4.590 0 1 IJAF COc1ccccc1CN1CCN([C@@H](c2ccccc2Cl)[C@H](O)c2ccccc2)CC1 169331669 DTPQACWMXQTIOC-IZZNHLLZSA-N 436.983 4.941 0 1 IJAF CCN(CCOc1ccc(/C=C2\SC(=O)NC2=O)cc1)c1nc2ccccc2s1 209332995 LODHKEHMEJTUCI-AQTBWJFISA-N 425.535 4.526 0 1 IJAF CN(CCCn1c(=O)oc2cc3c(cc21)[C@@H](c1ccccc1)CC3=O)Cc1ccccc1 299823721 SRRZCSAXSHSITO-OAQYLSRUSA-N 426.516 4.835 0 1 IJAF CCS(=O)(=O)c1ccccc1-c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 586921593 FPXXPBSLEKDAMN-UHFFFAOYSA-N 449.248 4.685 0 1 IJAF Cc1cc2nc(CSc3nc4ccccc4nc3N3C[C@@H](C)O[C@H](C)C3)[nH]c2cc1F 586968745 QHORAIBSMYZSPX-HUUCEWRRSA-N 437.544 4.860 0 1 IJAF CC(=O)N[C@@H](Cc1nc2ccc(OC(F)(F)F)cc2[nH]1)c1ccc(Br)cc1 586984621 HSBORQRQAUCMFH-HNNXBMFYSA-N 442.235 4.644 0 1 IJAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4cc(C(F)(F)F)c(Cl)cc4[nH]3)cc12 587039583 YZCPFGQSJISPIK-QMMMGPOBSA-N 441.866 4.983 0 1 IJAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(C(F)(F)F)cnc3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587239106 HYCQHJDLVYHMCR-SIFORAMQSA-N 440.466 4.532 0 1 IJAF CC1(NC(=O)OC(C)(C)C)CC2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587330426 BPHCAIKAPQVRHX-HLJPNSHOSA-N 427.472 4.706 0 1 IJAF COc1cccc(-c2nc3ccc(C)cn3c2[C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587436692 UFVJVKJYBOXZOJ-NIYFSFCBSA-N 426.472 4.816 0 1 IJAF CCCc1c(O)ccc2c1O[C@](C)(c1cccn1S(=O)(=O)c1ccc(C)cc1)CC2=O 587482746 DRCAGDTXFTXOBV-DEOSSOPVSA-N 439.533 4.572 0 1 IJAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)Nc1c(Cl)cc(Br)cc12 587495582 DYVQBYWRWGYXMO-FQEVSTJZSA-N 432.701 4.794 0 1 IJAF COc1cc(Br)cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587540078 KGFCJBXUVPHWFX-GHTZIAJQSA-N 427.250 4.866 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc3ccc(Br)cn23)N1 587685170 SIKLHRYYNFYCER-XYZCENFISA-N 439.126 4.622 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(NC(=O)C(F)(F)F)cc2)N1 587710031 PZARHNORBAMAHS-YPMLDQLKSA-N 445.254 4.887 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/N(C)C)(c2cc(F)cc(F)c2)N1 587727148 ASGAXRQIFUYYAW-JWUJALBPSA-N 425.292 4.720 0 1 IJAF CC[C@]1(CC(=O)Oc2cccc(OC)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587811888 XSEUSPGUUNPBBC-YEJXKQKISA-N 436.321 4.732 0 1 IJAF CC(C)C[C@@]1(C2C(=O)CC(C)(C)CC2=O)N[C@H](C)Cc2ccc(F)c(Br)c21 587822151 JBEJSIBDABVRJE-MCMMXHMISA-N 438.381 4.938 0 1 IJAF Cc1ccc(C(=O)C[C@]2(CCCO)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587826060 JRWMTCPASDWRNB-NYHFZMIOSA-N 434.349 4.672 0 1 IJAF CSc1ccc([C@@]2(CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587843461 IKOOKOPATAXBFY-FKIZINRSSA-N 438.362 4.953 0 1 IJAF Cc1ccc(C)c([C@]2(c3cnc4ccccc4c3)NCCc3ccc(C(=O)N(C)C)cc32)c1 962928690 SLNZRGQXVNLTNQ-LJAQVGFWSA-N 435.571 4.991 0 1 IJAF COCOc1cccc([C@]2(c3ccccc3OCOC)NCCc3cc(Cl)ccc32)c1 963392047 XMWPNJZRJCCKCZ-VWLOTQADSA-N 439.939 4.743 0 1 IJAF Cc1cc(Nc2cc(C(C)(C)C)ccn2)nc(-c2ccc(N3CCC[C@H]3C(=O)O)nc2)c1 1772574762 SXDXECMYKQXKMW-FQEVSTJZSA-N 431.540 4.942 0 1 IJAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4[C@H](O)C=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2 2356403744 TWZIEWLIAZSJHV-FLNJXFFZSA-N 430.629 4.685 0 1 IJAF CC=C(C)C(=O)N[C@@H]1C=C2CC[C@@H]3[C@H](CC[C@]4(C)C([C@@H](C)N(C)C)=CC[C@H]34)[C@@]2(C)C[C@@H]1O 2356629852 SFKQLDFGZQMCLQ-JEGFREASSA-N 440.672 4.857 0 1 IJAF Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCC(C)CC2)c2cc(C)cc(C)c2)cc1 201441151 COKWDIPBPUQKBF-UHFFFAOYSA-N 428.598 4.502 0 3 IJAF 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CO[C@]1([C@@H]2CSC(=O)N2)C[C@H]2C[C@@H](CC[C@H](C)C=CC=CCCC(C)=CC(=O)O2)O1 299806735 OMIWHGSTKKBVOY-SLWLNILOSA-N 435.586 4.514 0 1 IJAF C[C@@]1(C(=O)N(CCCC(=O)O)C2CCCCC2)CCN1C(=O)c1csc2ccccc12 299834222 KZKCOXFNUHITLC-DEOSSOPVSA-N 442.581 4.532 0 1 IJAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3ccc(SC(F)(F)F)cc3[nH]2)cc1 586940747 FBYJEFKFCQSMIN-CMDGGOBGSA-N 427.473 4.574 0 1 IJAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3cc(F)cc(F)c3[nH]2)ccc1Cl 586963960 SFYJKWMEBDPVQQ-UHFFFAOYSA-N 433.871 4.626 0 1 IJAF Clc1cc(I)cc(-c2nc3ccnc(Br)c3[nH]2)c1 587182569 KULDJXSDCNIREV-UHFFFAOYSA-N 434.462 4.645 0 1 IJAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(Oc3ccccc3)cc2[nH]1 587203453 QHOOGTDFJAMCTH-NRFANRHFSA-N 431.448 4.797 0 1 IJAF Cn1ccc([C@@]2(c3ccc(F)cc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)n1 587332703 JRPZVDPTFAXEBR-ILBGXUMGSA-N 432.426 4.707 0 1 IJAF CCOC(=O)C[C@@]1(c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334675 PLBVUQHHHOKFKW-NOZRDPDXSA-N 438.426 4.878 0 1 IJAF C[C@H](NC(=O)OC(C)(C)C)[C@]1(C2CCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576047 DUHNWGKVBOVVJA-PCKXHRCSSA-N 439.508 4.806 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CCN(C(=O)OCc1ccccc1)CC2 587583497 SNDFWPQNEUMHJZ-QFIPXVFZSA-N 445.471 4.525 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1C1=C(c2ccccc2)N2CCN=C2S1 587619416 SISVNCNVEKPSFM-AUSIDOKSSA-N 442.496 4.510 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(N)c(Br)c2)N1 587679495 QVNORMVXLLSCLF-XLFHBGCDSA-N 428.143 4.731 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)c2cccnc2)(C(F)(F)F)N1 587703393 GRDZMBMAMWDAOU-BMLIUANNSA-N 431.227 4.548 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1c(N)cccc12 587746993 OJJANXHLICDVEN-SFDCACGMSA-N 437.312 4.541 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1-c1nc(-c2cnn(CC)c2C)cc(C(F)F)n1 587870835 JJAVGDRSXGXXQT-UHFFFAOYSA-N 442.445 4.997 0 1 IJAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@]2(C=C(c3ccccc3)Oc3ccccc32)N1 962978551 RSGDNKMMMCQGIC-KOSHJBKYSA-N 439.845 4.894 0 1 IJAF COc1ccc2c3ccnc(C)c3n(Cc3cn(C/C=C/c4ccc(F)cc4)nn3)c2c1 1857575768 WSGBGUHTUQQYQB-ONEGZZNKSA-N 427.483 4.999 0 1 IJAF CC(=O)O[C@@H]1C[C@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@]2(C)CCC[C@](C)(C3CCCC3)[C@@H]12 2356363559 NCUGTTUYUCWMHH-LRXLDRFMSA-N 432.601 4.955 0 1 IJAF Cc1nc([C@@H](C)N(C)Cc2c(C(=O)N3CCCCC3)nc3c(C)cccn23)c(C)s1 13596939 TVYFVBMHBODODB-MRXNPFEDSA-N 425.602 4.535 0 3 IJAF CCc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N(CC)c2ccccc2)c1 3023426 DYKDNOHCANHQNI-UHFFFAOYSA-N 426.513 4.856 0 1 IJAF CCOC(=O)Nc1ccc(C)c(Nc2ncnn3cc(C(=O)c4ccccc4)c(C)c23)c1 3819149 MGXUERPTWMNHCA-UHFFFAOYSA-N 429.480 4.889 0 1 IJAF O=C(c1cccnc1)N1N=C(c2ccccc2)C[C@@]1(O)c1cc(F)c(Cl)cc1Cl 6040660 DORPNFXHJMASRV-OAQYLSRUSA-N 430.266 4.623 0 1 IJAF C[C@@H]1c2nc(NC(=O)NCc3ccccc3)sc2C[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12 25187948 HAYLXMJXGUPQAZ-ULZVATPGSA-N 439.581 4.718 0 1 IJAF CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCCN(Cc2ccc(F)cc2)C[C@H]1C 28530884 UZMKYAVKUAVQJX-VDZSZVPASA-N 443.950 4.574 0 1 IJAF CCc1nc(NCc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c2c(OC)cccc2n1 29466050 AJCLPNCBWWPLCB-UHFFFAOYSA-N 437.507 4.660 0 1 IJAF Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CN2CCC3(CCNC3)CC2)cc1 40394747 CFNXHQHHZZDTSQ-UHFFFAOYSA-N 440.591 4.764 0 1 IJAF CCCCN1CCN(c2nc3c(S(=O)(=O)c4cccc5ccccc45)cccc3o2)CC1 40863424 SSPHHUZKUKGDFC-UHFFFAOYSA-N 449.576 4.736 0 1 IJAF CC(C)(C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(F)c1)c1ccccc1 43072754 GHFZUINYOURMGF-UHFFFAOYSA-N 445.538 4.704 0 1 IJAF CC[C@@H](C)Cn1c(-c2ccc(C(=O)OC)cc2)nc2c(NCc3ccccc3)ncnc21 82178345 LQOGXLPHTMUFLY-QGZVFWFLSA-N 429.524 4.938 0 1 IJAF CN1CCC[C@@H]1CCn1c(-c2ccoc2)nc2c(NCCCc3ccccc3)ncnc21 82179900 UYHCUOYHYQXUPN-OAQYLSRUSA-N 430.556 4.615 0 1 IJAF COc1ccc2c(c1OC)-c1cc(ccc1O)CCC(=O)O[C@@H]1C[C@H]3CCCCN3[C@@H]2C1 85981318 RYMSMTOEKVDTDB-DBXWQHBBSA-N 437.536 4.624 0 1 IJAF in-man O=C1CSC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2cc3cc(F)ccc3nc2Cl)=N1 95575558 UTEKUXWOQMTIJU-GOSISDBHSA-N 442.878 4.947 0 1 IJAF O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(C(=O)N3CCOCC3)cc21 95596090 VORQHXSZBLDGHE-UHFFFAOYSA-N 448.469 4.510 0 1 IJAF COCc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695390 PQRKLJLOYFWBMY-PKTZIBPZSA-N 431.488 4.591 0 1 IJAF CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@@H]3CCC(=O)NC3)nn2-c2ccccc2)c1 169707089 DNUQDHCXMBRPDX-QGZVFWFLSA-N 438.478 4.506 0 1 IJAF N#Cc1ccc(Cn2cc(C(=O)C(=O)Nc3ccc4ncccc4c3)c3ccccc32)cc1 197047430 XIKNRXYQRLOAQD-UHFFFAOYSA-N 430.467 4.931 0 1 IJAF C[C@H]1Cn2c(nnc2-c2ccc(F)cc2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl 219160737 VFMPDKNUENUQPA-NSHDSACASA-N 438.812 4.801 0 1 IJAF Brc1cccc([C@H]2C[C@@H](c3ccccc3Br)N3NN=NC3=N2)c1 221961691 RCAPLHGMKCGGHB-CABCVRRESA-N 435.123 4.941 0 1 IJAF C[C@@H](CO)CCC(=O)[C@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 255211831 GDKGOXUWEBGZBY-QSZJJBMJSA-N 430.629 4.719 0 1 IJAF COc1ccc(Br)cc1/C=C\C(=O)Nc1cccc([C@@H]2CCCN(C)C2)c1 299853626 NHHLHMPFLPKCHW-IBWPDUFMSA-N 429.358 4.919 0 1 IJAF O=C(Nc1ccccc1)Nc1nc(Cc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cs1 587019441 NCPLEGPDYGMAPV-UHFFFAOYSA-N 429.408 4.576 0 1 IJAF Cc1nc2[nH]c(Cn3c(-c4cscn4)nc4ccccc43)nc2cc1Br 587029644 SEBXCXRVLDMHAC-UHFFFAOYSA-N 425.315 4.550 0 1 IJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(-c3csc4c3CCOC4)[nH]c2c1 587031190 BOTNVTQSNQFFKA-UHFFFAOYSA-N 445.953 4.818 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3c(F)cc(Cl)cc32)[C@@H]1c1ccc(F)cc1 587340753 ZASAYBIEKKRIJU-GCJKJVERSA-N 427.790 4.530 0 1 IJAF C[C@H](Oc1ccc2c(c1)OCO2)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587359911 SUIBQBSXSOZFAV-RJZKYMFLSA-N 436.435 4.845 0 1 IJAF C[C@H](Oc1ccc2c(c1)OCO2)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587359912 SUIBQBSXSOZFAV-UKYZCYKDSA-N 436.435 4.845 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)N(Cc2ccccc2F)c2ccccc21 587469411 ZNZZTCUPYXVTPR-SANMLTNESA-N 431.463 4.891 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1c(I)ccnc1Cl)CC2=O 587471345 LBYRHFRDVYPPGR-CQSZACIVSA-N 443.668 4.704 0 1 IJAF Cc1nn(-c2ccccn2)c(Cl)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587551996 MAZHPUXPJRUHFT-KNQAVFIVSA-N 433.851 4.638 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1c2ccc(Cl)c1Cl 587555222 ZJLIAMPNCKTXJM-QVKFZJNVSA-N 428.227 4.508 0 1 IJAF Cc1nn([C@H](C)C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c(C)c1Cl 587654537 TVGOSVVOLAFGPR-CYBMUJFWSA-N 442.853 4.710 0 1 IJAF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(Br)c1O 587677396 LASOBGIHFRYVFN-BCTVWOGZSA-N 445.126 4.689 0 1 IJAF CC(=O)OC[C@]1(c2ccc(Cl)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587705829 ZNNBJDMEIYUKSL-NSPYISDASA-N 426.713 4.583 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)N1 587752241 DKWAGDWRUPZOIQ-KFOHMRLHSA-N 445.376 4.921 0 1 IJAF COc1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1CN1CCCC1 587767504 REBDUYSKYVFLJI-IQMFZBJNSA-N 447.392 4.990 0 1 IJAF Cc1ccc(Cn2cc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)ccc2=O)cc1 587775117 QPRLKBBWZLBFJR-IQMFZBJNSA-N 441.344 4.730 0 1 IJAF COC(=O)c1ccc([C@@]2(c3cc[nH]c3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587792523 ONVGOYUVMVTBPN-DMZKTXOQSA-N 443.316 4.529 0 1 IJAF CCOC(=O)C[C@]1(CCc2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587795369 IOUZQEZLBLVFDJ-QRQCRPRQSA-N 434.349 4.904 0 1 IJAF CCOC(=O)c1c(N)sc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C 587846635 VDKCUIUOOWFABQ-UGZDLDLSSA-N 441.366 4.515 0 1 IJAF CCOc1c(Br)cc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)cc1OC 587871791 BRESRPUMYUJCGW-UHFFFAOYSA-N 433.233 4.653 0 1 IJAF CCOC(=O)c1cc(Br)c2[nH]c(C3(c4ccc(C)c(OC)c4)CC3)nc2c1 587925900 SSFAKHMZRNFFEQ-UHFFFAOYSA-N 429.314 4.899 0 1 IJAF O=C(Oc1cccnc1)N1CCC(c2nc(C3=NO[C@H](c4ccccc4)C3)cs2)CC1 653852895 DJQHNXUZIKWOKV-NRFANRHFSA-N 434.521 4.782 0 1 IJAF COCCCNc1nc(C)c([C@]2(C)NC3(CC3)Cc3ccc(Br)cc32)s1 961613920 IOMMTBPQNFGSOO-LJQANCHMSA-N 436.419 4.604 0 1 IJAF CCOC(=O)c1ccc([C@@H]2CCC[C@]3(C2)c2c(ccc(OC)c2OC)C[C@@H](C)N3C)o1 962639121 XZMZRWDZBZPGHK-UAYVVIHISA-N 427.541 4.903 0 1 IJAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@](Cc2ccncc2)(c2ccccc2Cl)N1 962969380 QLPXITCQROTNDH-GCJKJVERSA-N 449.284 4.752 0 1 IJAF Oc1ccc2c(c1)[C@](c1cccc(C3OCCO3)c1)(c1cccc(C(F)(F)F)c1)NCC2 963330189 VTOXHOLQAFQXIN-DEOSSOPVSA-N 441.449 4.894 0 1 IJAF COc1ccccc1Cc1cc(C)nn([C@H](C(=O)Nc2ccc(Cl)cc2)C(C)C)c1=O 1857542178 RWQSYCHQVVDEFV-QFIPXVFZSA-N 439.943 4.640 0 1 IJAF O=C1[C@H](c2ccccc2)CCCN1C[C@H](O)Cn1c2ccc(F)cc2c2cc(F)ccc21 1857753533 GBLCFAROOXONNX-SFTDATJTSA-N 434.486 4.840 0 1 IJAF C[C@H]1CN=C([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(=O)C1 2356456354 AMBQASAUQJDWKU-IGLDKNQOSA-N 427.629 4.871 0 1 IJAF COc1cccc(-n2c(S)c(C(=O)Nc3ccc(C(F)(F)F)cc3)[n+]3ccccc23)c1 9562919 UHHSMCNGQOBHPD-UHFFFAOYSA-O 444.458 4.784 0 3 IJAF COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC[C@H](C)c2ccc(C)o2)CC1 15066021 LDEYAFBKDNJFOY-SFHVURJKSA-N 436.556 4.876 0 3 IJAF CCc1nc2ccc(C(=O)Nc3cccc(OC)c3)cn2c1N(C)Cc1ccc(OC)cc1 61906515 OAFWMYHZYQIOQO-UHFFFAOYSA-N 444.535 4.803 0 3 IJAF COc1ccc(CCN(Cc2cccs2)S(=O)(=O)c2ccc(C)s2)cc1OC 201463356 CUYYGKQIYPKJDS-UHFFFAOYSA-N 437.608 4.569 0 3 IJAF CC(C)NC[C@@H](O)COc1ccc2c(=O)c(Cc3ccccc3)c(-c3ccccc3)oc2c1 29557751 PBQBTJPVERSOQF-JOCHJYFZSA-N 443.543 4.789 0 1 IJAF CCc1ccc(-c2ccc(C(=O)N[C@@H](C)C(=O)N[C@@H]3CCc4ccccc4C3)cc2)cc1 36425703 YEJRUWIJNCFIQD-AFMDSPMNSA-N 426.560 4.708 0 1 IJAF Cc1cccc(Nc2nccc(Nc3cccc(C(=O)N(C)CCc4ccccn4)c3)n2)c1 39301544 LXCHLFKMPZBNPL-UHFFFAOYSA-N 438.535 4.982 0 1 IJAF Cc1cc(I)ccc1Nc1c(C(=O)NOC(C)C)ccc(F)c1F 40847770 YFDMZMSYQKSLLM-UHFFFAOYSA-N 446.235 4.691 0 1 IJAF CC[C@H](C(=O)OC[C@@]1(CO)C/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)O1)c1ccccc1 40914662 QDVZQBVBVALMRW-NFZGFZLKSA-N 448.437 4.504 0 1 IJAF CN(C)C12CCN(CC(N)=O)C([C@H](c3ccc(Cl)cc3)C1)[C@@H](c1ccc(Cl)cc1)C2 45484754 CVIGCSYDCXORNJ-MNZGCLKASA-N 446.422 4.515 0 1 IJAF CCC[C@H](CO)[C@@H]1CC[C@](CCc2ccc(O)c(OC3CCCC3)c2)(OC(C)=O)C[C@H]1O 85627575 VOEHSOIBDDULQV-HSQQEVOMSA-N 448.600 4.518 0 1 IJAF biogenic,in-vitro O=C(Cc1ccc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)cc1)c1ccncc1 96173988 FWWUYOCXMMWLKO-UHFFFAOYSA-N 430.471 4.874 0 1 IJAF N=C(N)c1ccc2nc(-c3cccc(-c4nc5ccc(C(=N)N)cc5s4)c3)sc2c1 96909278 XLBDHEKMCRTZQL-UHFFFAOYSA-N 428.546 4.808 0 1 IJAF CSc1ccccc1NCc1nc(-c2ccc3ncnn3c2)c(-c2cccc(C)n2)[nH]1 113388776 XCZVLCKUZLMMGF-UHFFFAOYSA-N 427.537 4.824 0 1 IJAF CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1 142582792 QJDXKPBMMFFXSL-ZRPWKBSOSA-N 442.600 4.527 0 1 IJAF C[C@@H]1C[C@@H](C)CN(c2cccc(Nc3cc(-c4cccc(C(=O)O)c4)nn4ccnc34)n2)C1 207331792 JEKVBIICSGMOBA-IAGOWNOFSA-N 442.523 4.715 0 1 IJAF CN1C(N)=N[C@](C)(c2sc(-c3cccc(-c4ccccc4)c3)cc2Cl)CS1(=O)=O 219594329 NVNRFSBSTBUIAJ-NRFANRHFSA-N 445.997 4.541 0 1 IJAF C[C@H]1[C@H](NC(=O)c2cnc(N3CCCCC3)nc2-c2ccc(C#N)cc2)C[C@H]2C[C@H]1C2(C)C 299878282 ITNUVARRIPRVFK-VZGVRVRRSA-N 443.595 4.806 0 1 IJAF CC(C)CCOc1cc2nc([C@H](C)NC(=O)CC(F)(F)F)[nH]c2cc1Br 587094228 NMEGWBIEWHETED-JTQLQIEISA-N 436.272 4.880 0 1 IJAF COc1ccc2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)[nH]c2c1 587170748 ICLWJXJEYNFTHR-UHFFFAOYSA-N 431.876 4.832 0 1 IJAF Fc1cnc(Br)c2[nH]c(/C=C\c3cccc(I)c3)nc12 587183966 MLLVYAMPQOYOEV-PLNGDYQASA-N 444.045 4.635 0 1 IJAF O=C(N[C@H](c1ccccc1)c1nc2cnncc2[nH]1)OCC1c2ccccc2-c2ccccc21 587222940 MCKHTPDLZIASFE-RUZDIDTESA-N 447.498 4.981 0 1 IJAF C[C@]1(c2sc(N)nc2C(F)(F)F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334792 YZISEUHFCYFEGY-KUHUBIRLSA-N 438.402 4.863 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@H]([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1 587342071 YPKWZTBRQIWRIM-LMNXFLSBSA-N 441.499 4.906 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccn1-c1ccc2c(c1)OCO2 587577692 OLDISABRVDVKIX-WIOPSUGQSA-N 427.412 4.615 0 1 IJAF CCOc1ccc(-c2nn(-c3ccc(C4CC4)nn3)c(=O)c3ccccc23)cc1OCC 587668611 DOHMLWUPNWUXIX-UHFFFAOYSA-N 428.492 4.518 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](C(=O)Cc2cccc(Br)c2)N1 587683342 WRHMCGXSPHPUOY-XTZNXHDOSA-N 441.138 4.738 0 1 IJAF COC(=O)CC[C@]1(c2ccc(Cl)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587696821 FYIATKNVXTVZAV-FKIZINRSSA-N 440.740 4.973 0 1 IJAF CC(=O)[C@]1(c2cccc(C(F)(F)F)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587709679 CBWRMNJIZAQQRZ-XTZNXHDOSA-N 430.239 4.974 0 1 IJAF CCOC(=O)C1=CN2CCCc3cccc(c32)[C@@]12NCCc1cccc(-c3ccccc3)c12 962662670 LZFUJTWNBWXEND-GDLZYMKVSA-N 436.555 4.956 0 1 IJAF CCCCS(=O)(=O)c1ccc([C@@H]2c3ccsc3CCN2Cc2cccnc2)cc1 963011896 OUEWAYUFOPGCMG-HSZRJFAPSA-N 426.607 4.865 0 1 IJAF COc1cccc([C@@]2(CCc3cccc(C)c3C)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963493424 VZHOUFVLIWHXCH-LBNVMWSVSA-N 445.559 4.801 0 1 IJAF COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-c3cn[nH]c3)o2)cc1OC 1857566506 DVGWGWHJPJFWAO-UHFFFAOYSA-N 432.358 4.710 0 1 IJAF CC=C(C)C(=O)O[C@@H]1c2c(C)coc2C[C@@H]2CC[C@H](OC(=O)C=C(C)C)[C@H](C(=O)O)[C@@]21C 2356457434 PLKXEAMWXHMZJS-RDFFBQEJSA-N 444.524 4.690 0 1 IJAF CC[C@H](C)C(=O)O[C@@H]1C=C(C(=O)O)[C@]2(C)CC[C@H](C)[C@@](C)(CCC3=CC(=O)OC3)[C@H]2C1 2356570445 IZQKVMZQVWVMJA-PSYVDIQWSA-N 432.557 4.681 0 1 IJAF COc1ccc(-c2cc3nc(NCc4ccc(C)cc4C)n(C)c(=O)c3s2)cc1OC 61908492 WPVUSIBKWYYMSP-UHFFFAOYSA-N 435.549 4.908 0 3 IJAF CCOc1cc2nc(=S)n(CCc3ccc(OC)c(OC)c3)c(O)c2cc1OCC 253496790 FMUIWJLVFMJHMX-UHFFFAOYSA-N 430.526 4.529 0 3 IJAF COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=S)cc1[C@@H](NC(C)=O)CC2 1617793 OZGKDUJVKQSGJQ-INIZCTEOSA-N 431.579 4.954 0 1 IJAF biogenic CSc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1 13761459 BPTJMXBDLHQLJL-RUZDIDTESA-N 432.497 4.536 0 1 IJAF CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2c(OC)cccc2C(=O)O)cc1 13823663 ROIWYHLIAPYWBR-UHFFFAOYSA-N 428.916 4.794 0 1 IJAF O=C(Nc1cc(F)ccc1F)Nc1ccccc1CN1CCN(Cc2ccccc2)CC1 22925899 HTUKJQJYEVCMKR-UHFFFAOYSA-N 436.506 4.927 0 1 IJAF NC(=O)[C@@H](Nc1ccc(Cl)cc1)c1cc2cc(Br)ccc2nc1Cl 31905881 BUWSJBWYFOANLT-HNNXBMFYSA-N 425.113 4.943 0 1 IJAF CCS(=O)(=O)c1ccc(-c2ccc(-c3n[nH]c4c3Cc3cc(O)c(OC)cc3-4)cc2)cc1 63539273 QXEYVJSUGZZKCV-UHFFFAOYSA-N 446.528 4.823 0 1 IJAF COc1ccc2c(c1)[C@]1(OCCC=C[C@H]1C)C(=O)N2Cc1ccc(Br)cc1 66139227 LBJIXLIUXWZHEQ-QRQCRPRQSA-N 428.326 4.812 0 1 IJAF COc1cc2nc(NCCCCCO)nc(NCCCCc3ccccc3)c2cc1OC 82129142 SNXYGMVZDAGGKI-UHFFFAOYSA-N 438.572 4.656 0 1 IJAF CN(C)C(=O)c1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1 84730812 AMCLGXSTNAYPRR-FQEVSTJZSA-N 442.519 4.850 0 1 IJAF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C[C@H](O)[C@@]2(C)C4=C(CC[C@@H]23)COC4=O)C1(C)C 85636038 GRIVEGVPDUNMNE-ARIYZOMESA-N 444.612 4.811 0 1 IJAF biogenic CC(=O)N1[C@H]2CC[C@H]1c1c([nH]c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc13)C2 113223163 MAONPXLHUUFYAG-CPJSRVTESA-N 439.515 4.506 0 1 IJAF CN1C(=O)[C@](c2ccccc2)(c2cccc(-c3ccc(OCc4ccccc4)cc3)c2)N=C1N 148891614 LNUHXFGEOQKKLC-LJAQVGFWSA-N 447.538 4.963 0 1 IJAF O=C(Nc1cnn(-c2ccc(F)cc2)c1)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1 167051110 YIXCKHQBUPKZKS-UHFFFAOYSA-N 441.466 4.811 0 1 IJAF COc1ccccc1CN(C)Cc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1 169341980 UPXTYLFOWZJASC-UHFFFAOYSA-N 427.548 4.781 0 1 IJAF COCc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(C2CCCC2)cc1 169696520 VURKUYDYGVBEPS-RPWUZVMVSA-N 433.548 4.989 0 1 IJAF O=C(NCC(F)(F)F)Nc1cc(Cl)cc(-c2cnc3cc(-c4ncccn4)ccn23)c1 169704753 OHODHAWEIBGSHX-UHFFFAOYSA-N 446.820 4.796 0 1 IJAF CC(=O)Nc1cnc(Nc2ccc(OC(C)C)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O 204089590 FIZFJXYLVPTSBN-UHFFFAOYSA-N 444.894 4.573 0 1 IJAF C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(F)c3)c2cn1)c1ccc(F)c(Cl)c1 205430533 LROPEMIJPCXXEK-SNVBAGLBSA-N 428.830 4.834 0 1 IJAF COc1ccc(-c2nc([C@@H](F)S(=O)(=O)c3cccc(Cl)c3)nc3ccsc23)cn1 299839275 SBQYMPLWLDNIJE-SFHVURJKSA-N 449.916 4.857 0 1 IJAF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3ccc(Cl)nc3[nH]2)c1C=O 586967696 CXCCUIIOOLFQKC-UHFFFAOYSA-N 432.336 4.923 0 1 IJAF Oc1nc(NCc2ccccc2)c2nc(-c3ccc(-c4ccc(Cl)cc4)nc3O)nc-2[nH]1 587076075 IHABBZDBKMBCAZ-UHFFFAOYSA-N 444.882 4.710 0 1 IJAF CCOc1ccccc1[C@@](N)(c1nc2ccc(Br)c(F)c2[nH]1)C(F)(F)F 587093575 UTYRSRGMZWHDIR-MRXNPFEDSA-N 432.215 4.628 0 1 IJAF CC(C)(C)OC(=O)N[C@H](Cc1nc2cc(Br)cc(C(=O)O)c2[nH]1)C(C)(C)C 587203621 GATRABLREKKASV-CYBMUJFWSA-N 440.338 4.506 0 1 IJAF CCOC(=O)CCC(=O)c1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587593409 CPCZGQNRNUPEJX-OZXSUGGESA-N 446.455 4.621 0 1 IJAF Cc1cc(OCc2ccc(C(=O)n3ncc4ccc(Cl)cc4c3=O)o2)ccc1Cl 587651233 OYYNXAQBJRLQMO-UHFFFAOYSA-N 429.259 4.872 0 1 IJAF COC(=O)c1ccccc1-n1cccc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587752159 CFHJKKYYFANYPR-ASSNKEHSSA-N 443.316 4.789 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2N2C[C@@H](C)O[C@H](C)C2)N1 587765500 CSOVKSXTBJBJNQ-KXMBVRIMSA-N 433.365 4.825 0 1 IJAF COc1ccc(-c2ccc(-c3nc4ccc(OCCN(C)C)cc4[nH]3)c(O)c2)cc1OC 587928035 WNBRVQGMXZIKQU-UHFFFAOYSA-N 433.508 4.560 0 1 IJAF N[C@H](CNc1nc(-c2ccncc2)nc2sc3c(c12)CCSC3)Cc1ccccc1 653678360 OZIPXVQPRIEFAR-KRWDZBQOSA-N 433.606 4.525 0 1 IJAF COC(=O)CCCCN1C(=O)[C@H](Cc2ccccc2)N=C(c2ccccc2)c2ccccc21 1772588525 AMGVKLVLYJNHFJ-DEOSSOPVSA-N 440.543 4.825 0 1 IJAF CC(=O)c1nn(-c2ccc(Cl)cc2)c2nc3sc(-c4ccccc4)c(C)c3c(=O)n12 1857548421 VIYCGKGFQATVNY-UHFFFAOYSA-N 434.908 4.926 0 1 IJAF COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-c3ccnn3C)o2)cc1OC 1857570073 LXMFLYVFIITMSH-UHFFFAOYSA-N 446.385 4.720 0 1 IJAF COC(=O)C1=C(c2ccc(-c3ccccc3)c(F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCC1CC1 36388458 QEGOSYFJACLOSG-WMZHIEFXSA-N 434.511 4.776 0 3 IJAF CCCCCCC1=NO[C@@H](c2ccc(OCC)cc2)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4275100 LNTWNLNDSJOINW-GVAUOCQISA-N 438.568 4.949 0 1 IJAF Cc1ccc(CNC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2cn(C)c3ccccc23)cc1 4793654 PBLNCLHYDZMRAY-UIOOFZCWSA-N 437.543 4.714 0 1 IJAF O=C(NCc1ccccc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)cc1 26721084 IYRAMAFSUTZZIW-UHFFFAOYSA-N 435.332 4.724 0 1 IJAF CCC[C@@H]1CN(Cc2ccccc2)C[C@H]1CNC(=O)c1cc(Cl)c(NC)cc1OC 27900994 FPHFICIJDHPAHE-RTBURBONSA-N 429.992 4.668 0 1 IJAF Cc1ccccc1[C@H](C(=O)NC1CCN(C(=O)CCc2cccnc2)CC1)C1CCCCC1 28818698 CGPXBIDWYHMTGS-HHHXNRCGSA-N 447.623 4.794 0 1 IJAF COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)Nc4ccc(O)cc4)cccc2-3)cc1 29038490 FAJPLCGDOVBFNJ-UHFFFAOYSA-N 426.432 4.646 0 1 IJAF CCCc1c(OCCCOc2ccc(C(=O)CCC(=O)O)c(C)c2)ccc(C(C)=O)c1O 29331288 PWPJAGRKWDFLEF-UHFFFAOYSA-N 442.508 4.751 0 1 IJAF O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccccc5)ncc4s3)c(F)c2)C1 66112869 WBLGHYZRPQTGFQ-UHFFFAOYSA-N 433.508 4.605 0 1 IJAF Cc1c(C)c2c(c(C)c1OCc1ccccc1)CC[C@](C)(COC(=O)CCC(=O)O)O2 82052791 WQFVVCZJYVBAQA-RUZDIDTESA-N 426.509 4.683 0 1 IJAF CCOC(=O)CNC(=S)Oc1ccc(OCCn2c3ccccc3c3ccccc32)cc1 84634910 PCDZQRHVQAWKNM-UHFFFAOYSA-N 448.544 4.690 0 1 IJAF Fc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCN(c5cccc6c5OCCO6)CC4)CC3)c2c1 101030951 PFKURRJZRJYVCG-KESTWPANSA-N 435.543 4.927 0 1 IJAF Cc1nnc(C(C)C)n1C1C[C@@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1 102208168 XRINECGRTXQARS-LSQMVHIFSA-N 449.643 4.926 0 1 IJAF CC(C)CC[C@H](O)[C@@H](C)COCc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 103258412 RWYFUHIZWIGIIR-CVDCTZTESA-N 425.635 4.590 0 1 IJAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H]1C[C@@H]2C[C@@H]([C@@H]1C)C2(C)C 104581588 PHWPRKHRMOUZGV-YSSTYHMESA-N 444.660 4.706 0 1 IJAF CC(=O)N1[C@H]2CC[C@@H]1c1c([nH]c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc13)C2 113223160 MAONPXLHUUFYAG-NBGIEHNGSA-N 439.515 4.506 0 1 IJAF NC1(c2ccc(-c3nc4ccc(C(=O)NCCF)cn4c3-c3ccccc3)cc2)CCC1 113656732 UBSFWERTKGDEBO-UHFFFAOYSA-N 428.511 4.706 0 1 IJAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(C3=CCCOC3)cc12 118749803 JJDOGEHWXAGFKG-VWLOTQADSA-N 447.441 4.525 0 1 IJAF COc1cc2c(cc1Cc1cccc(Cl)c1F)C(=O)C(C(=O)O)=C[C@H]2[C@H](CO)C(C)C 139456698 XPKORTUQQXJVCT-DNVCBOLYSA-N 446.902 4.634 0 1 IJAF COc1cc2c(cc1OC)[C@H]1C[C@H](C[C@H]3CCCCN31)OC(=O)/C=C/c1ccc(O)c-2c1 157286355 WCZWUYYJZVBKDZ-ZAQJHDPNSA-N 435.520 4.704 0 1 IJAF COc1ccc(OC(F)(F)F)cc1CN1C(=O)[C@H](C)C[C@H]1c1c(OC)cccc1OC 167854037 DQPCWUWHHKIBQE-CJNGLKHVSA-N 439.430 4.721 0 1 IJAF O=C(O)Cc1nc2ccccc2n([C@@H]2C[C@@H]3CCC[C@H](C2)N3C2CCCCCCC2)c1=O 169685504 RSYJMTSEPZEHFW-AERCQKQUSA-N 437.584 4.695 0 1 IJAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cnc3ccccc3c2[nH]1 586934474 AAIMNYBDDILLAJ-SFHVURJKSA-N 440.594 4.501 0 1 IJAF O=C(Nc1ccccc1Cl)c1nc2cc(Br)c(Br)cc2[nH]1 587060678 RIXUWHXEGCRNOY-UHFFFAOYSA-N 429.499 4.994 0 1 IJAF Fc1cc2[nH]c(-c3cc(C(F)(F)F)ncc3Br)nc2cc1-n1cccn1 587116158 QHQKAYNHZVTTSD-UHFFFAOYSA-N 426.171 4.731 0 1 IJAF O=C(COc1ccccc1-c1nc2cc(Br)cnc2[nH]1)Nc1ccccc1F 587153987 IGIKOIHSYKNGST-UHFFFAOYSA-N 441.260 4.544 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CCc3c(I)cccc31)CC2=O 587470654 VQWIJSPIOHBPGA-FQEVSTJZSA-N 434.273 4.756 0 1 IJAF CCCc1c(O)ccc2c1O[C@](CCC(=O)O)(CCC(=O)c1ccc(OC)cc1)CC2=O 587476919 GTWNIGOWOQTORZ-VWLOTQADSA-N 440.492 4.585 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1CCc1cncc(Br)c1 587548436 ULXXCIDEALTODV-MJGOQNOKSA-N 426.266 4.513 0 1 IJAF CC(C)(C)OC(=O)N1CCCC[C@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587592466 HPDOKYMSBSNQJO-YADARESESA-N 425.481 4.514 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(Cc3ccccc3)CC2(F)F)N1 587719163 KPYOWELTIZHKLI-VBKZILBWSA-N 439.319 4.859 0 1 IJAF CCOc1ccc([C@@]2(/C=C/N(C)C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587744130 YXIHELXSRQODNT-MZJOVHLLSA-N 433.365 4.840 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cccnc3C(=O)O)cc2)N1 587773713 RLFMBCAJWDDBLU-MPBGBICISA-N 441.300 4.972 0 1 IJAF COc1ccc([C@]2(CCCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587808052 NEOGSPPVEAGLJU-ASSNKEHSSA-N 436.321 4.630 0 1 IJAF COC(=O)c1cc(Br)c2[nH]c(C3(c4cccc(OC)c4)CCCC3)nc2c1 587931229 MZAIPKOVCXKEIW-UHFFFAOYSA-N 429.314 4.981 0 1 IJAF CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1-c1nc2ccc(-n3cnnn3)cc2[nH]1 587948456 CYWCOLVSCPCBHE-WLENULPWSA-N 444.539 4.823 0 1 IJAF O=C(Cn1cccc(NCCCc2ccccc2)c1=O)NCc1ccc(Cl)c(Cl)c1 653710261 JHGWBUAUOCHNKJ-UHFFFAOYSA-N 444.362 4.516 0 1 IJAF C[C@@H](C(=O)Nc1cccc(-c2cn(CC(=O)O)nn2)c1)c1ccc(-c2ccccc2)c(F)c1 653833337 DMTIPYFAQSPPCA-MRXNPFEDSA-N 444.466 4.578 0 1 IJAF O=c1oc2ccccc2c(O)c1C(c1ccc(F)c(F)c1)c1c(O)c2ccccc2oc1=O 653833440 QQFLXZCNBAXYFI-UHFFFAOYSA-N 448.377 4.769 0 1 IJAF O=C(NCCOC(=O)c1ccccc1Nc1ccnc2cc(Cl)ccc12)c1cccnc1 1846209 XHMFPDMOPBXSDM-UHFFFAOYSA-N 446.894 4.614 0 1 IJAF in-man Cc1cccc2c1cc(C(=O)NCc1nccc3ccccc13)n2Cc1cccc(C(=N)N)c1 3831851 WIOUFPHIJVNQKK-UHFFFAOYSA-N 447.542 4.760 0 1 IJAF CCC[C@@H](Nc1cncc(-c2ccc(C(=O)NCCCCCN)c(C)c2)n1)c1cccnc1 137426899 MFFALQMXQVXOCC-HSZRJFAPSA-N 446.599 4.659 0 1 IJAF Clc1cc(CN2CCN(c3nc4ccccc4nc3NC3CC3)CC2)c(Cl)s1 144168125 LPAXHROHHNMBGV-UHFFFAOYSA-N 434.396 4.895 0 1 IJAF COc1c2c(cc3c1C=CC(C)(C)O3)OCC(c1ccc(OC(C)=O)cc1OC(C)=O)=C2 238775753 LJYCDGLRWFUFEC-UHFFFAOYSA-N 436.460 4.663 0 1 IJAF CCOCc1ccc(-c2nc3cc(S(=O)(=O)Nc4ccc(Cl)cc4)ccc3[nH]2)o1 586903580 RCCYUOFTYSHSOU-UHFFFAOYSA-N 431.901 4.814 0 1 IJAF COC(=O)c1cc(Cl)c2[nH]c(COc3ccc(Cl)cc3Br)nc2c1 586978276 ZBGZPMHZPDKXJE-UHFFFAOYSA-N 430.085 4.998 0 1 IJAF COC(=O)c1ccc2[nH]c(-c3noc(C)c3COc3ccc(Cl)cc3)nc2c1OC 587076325 PSMGLQBDGSDWQD-UHFFFAOYSA-N 427.844 4.554 0 1 IJAF CCOc1ccccc1[C@](N)(c1nc2ccc(Br)c(C)c2[nH]1)C(F)(F)F 587091515 FBRHNLHRVQXZHH-KRWDZBQOSA-N 428.252 4.797 0 1 IJAF COc1nccc2nc(CSc3nnc(-c4ccccc4F)n3-c3ccccc3)[nH]c12 587153639 WNTODLBBPJHDAU-UHFFFAOYSA-N 432.484 4.646 0 1 IJAF COC(=O)c1cc(Cl)c2[nH]c(-c3cc(Cl)cc(I)c3)nc2c1 587182969 RUTMXYTWCQDDAW-UHFFFAOYSA-N 447.059 4.928 0 1 IJAF O=C1c2ccc(O)cc2OC2(CCN(C(=O)c3cccs3)CC2)[C@@H]1c1ccc(F)cc1 587375779 NZKYSIAAHQUORK-OAQYLSRUSA-N 437.492 4.627 0 1 IJAF O=c1c2ccccc2c(-c2ccc(F)cc2)nn1C(=S)NCCc1ccc(Cl)cc1 587662180 WLOWHLMWSOVKJX-UHFFFAOYSA-N 437.927 4.821 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1c(N)cccc12 587748227 VVOGROZSYOPJGI-SFDCACGMSA-N 437.312 4.541 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCN(c3ccc(N(C)C)cc3)CC2)N1 587767219 JFBJSPPJKYKBCW-OAHLLOKOSA-N 432.381 4.684 0 1 IJAF CC(C)c1nn(C)c2c1[C@@](c1cccc(F)c1)(c1cccc(CN3CCCC3)c1)NCC2 962923214 YPDREOUPTHRTFM-MHZLTWQESA-N 432.587 4.716 0 1 IJAF CN1C(=O)C[C@@H]2CN[C@H](c3ccc(-c4ccc(Br)cc4F)o3)c3cccc1c32 963037815 WCEMORQDSHGWQL-IPQOISQHSA-N 441.300 4.991 0 1 IJAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@](c2ccccc2)(c2ccccc2-n2cccc2)N1 963239652 XWSPVVUTJXUIIE-UHSQPCAPSA-N 445.522 4.916 0 1 IJAF CCOC(=O)CCC[C@@]1(c2ccc(Br)cc2C)NCCc2ccc(O)cc21 963353359 RATLRLFBTAAHKD-QFIPXVFZSA-N 432.358 4.586 0 1 IJAF Cc1nc(CC(=O)Nc2cc(C(=O)c3cn(C(C)C)c4ccncc34)ccn2)c(C2CC2)o1 1772612506 KELCKDDHLORCJU-UHFFFAOYSA-N 443.507 4.598 0 1 IJAF C[C@H]1[C@@H]2[C@H](O[C@@]13CC[C@@H](C)CO3)[C@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]21C 2356708832 DTLPXUYYRJZGLM-WMANXITRSA-N 432.645 4.765 0 1 IJAF C[C@]12CO[C@H](c3ccc(O)cc3)O[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2C[C@H]3C[C@]21CC[C@@]3(O)CO 2356720128 QXXWIRGFTIMWGL-BPIOCKKQSA-N 442.596 4.552 0 1 IJAF CCN1CCC(CC(=O)Nc2[nH]nc3nc(-c4cccs4)c(Br)cc23)CC1 13538647 GHOXGYVOJHFBKS-UHFFFAOYSA-N 448.390 4.509 0 1 IJAF COc1ccc([S@](=O)c2ccc([C@@H](C)N3CCN(C4CCCCC4)CC3)cc2)cc1 22944605 YQGXZPSEAUHNIN-KEEVHDRGSA-N 426.626 4.873 0 1 IJAF CCc1nc2n(c1C(=O)N(CC1CC1)CC(F)(F)F)CCN2c1c(C)cc(C)cc1C 28119150 SRAFZFCZXHFJIO-UHFFFAOYSA-N 434.506 4.937 0 1 IJAF O=C(O)C[C@@H](c1cnc[nH]1)N(CCCCCCO)CC(c1ccccc1)c1ccccc1 28331499 LDKCITAJCHDLSW-VWLOTQADSA-N 435.568 4.612 0 1 IJAF CN(C)C[C@@H](c1ccccc1)c1nnc2n1-c1ccccc1C(c1ccccc1Cl)=NC2 40503625 MTXJOBXVSXVLLV-NRFANRHFSA-N 441.966 4.965 0 1 IJAF O=C1NCN(c2ccccc2)C12CCN(CCCN(c1ccccc1)c1ccccc1)CC2 66258614 HLMBXWZUQPXPAH-UHFFFAOYSA-N 440.591 4.643 0 1 IJAF CCOC(=O)C[C@@H]1C(C(=O)OCC)=C(C)Oc2ccc(-c3cc(OC)cc(OC)c3)cc21 72113861 NTMDRQXIZIKHIA-NRFANRHFSA-N 440.492 4.637 0 1 IJAF COc1cc(CCC(=O)C[C@H](O)CCc2ccc(O)c(OC3CCCCC3)c2)ccc1O 85626760 VGUHZNVEEDMHLB-OAQYLSRUSA-N 442.552 4.703 0 1 IJAF biogenic,in-vitro OC[C@@H]1[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@H]2CN(CCC(F)(F)F)CCCCN12 95876978 UUQMKBIMCFDWCV-DNVJHFABSA-N 436.493 4.670 0 1 IJAF Cc1cc(C)n2nc(CCc3nc(-c4ccccc4)cn3CCN(C(C)C)C(C)C)nc2n1 117238911 KLQQAZUNZYRWBU-UHFFFAOYSA-N 445.615 4.509 0 1 IJAF COc1ccccc1[C@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(C(F)(F)F)cc1 169694929 XUWWBHLMWPQBJJ-ROUUACIJSA-N 433.426 4.602 0 1 IJAF CC(C)n1c(=O)nc(Nc2ccc(Oc3ccccc3)cc2)n(Cc2ccc(F)cc2)c1=O 200528352 CNSNAAGHAOMOPM-UHFFFAOYSA-N 446.482 4.709 0 1 IJAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3cccc(OCc4ccccn4)c3)oc2c1 204160974 RVVJKIBRRVJUEA-MRXNPFEDSA-N 426.476 4.719 0 1 IJAF CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2ccccc12)C(=O)C1CC1 208547943 QSCQYNXQLOPYJJ-UHFFFAOYSA-N 445.441 4.565 0 1 IJAF Cc1cnc2[nH]c(Cn3nc(C4CC4)c4c(C(F)F)cc(-c5cnn(C)c5C)nc43)nc2c1 587130939 ZOIQRWVGFKHVCT-UHFFFAOYSA-N 448.481 4.583 0 1 IJAF O=S(=O)(Nc1ccc(F)cc1)c1ccsc1-c1nc2cc(C(F)(F)F)ncc2[nH]1 587166882 COTCMNJSZCEZCF-UHFFFAOYSA-N 442.419 4.645 0 1 IJAF O=C(Nc1ccccc1)c1ccc(-c2nc3cc(S(=O)(=O)C(F)(F)F)ccc3[nH]2)cc1 587245520 YUEVRCKVOVKKQS-UHFFFAOYSA-N 445.422 4.776 0 1 IJAF CCOc1ccc(-c2nc3ccccn3c2[C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587435782 KIHQKCYMPXZDPL-BCHFMIIMSA-N 426.472 4.897 0 1 IJAF O=N[C@@H](C(=O)Nc1cccnc1)[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587508747 BJZPIWWMUUEWOZ-AHWVRZQESA-N 441.487 4.595 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C=COc1ccc(Br)cc12 587548104 SAPVXUBSBBIAIA-DENIHFKCSA-N 437.245 4.918 0 1 IJAF CC(C)(C)OC(=O)N[C@@H]1CCCCC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587579782 PWAXBKPVSGXOCY-RNHFSVANSA-N 439.508 4.950 0 1 IJAF CC(C)(C)OC(=O)N1CCC[C@@H]1C[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587583272 RDELENNASJZEMW-YNSGVOSJSA-N 439.508 4.902 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Br)ccc3c2OCO3)N1 587677733 ITXPZVQNXPAFBQ-BCTVWOGZSA-N 443.110 4.703 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Br)cc3c2OCC3)N1 587678966 LGSWCSNBZDRMTJ-VVVCHXIZSA-N 441.138 4.909 0 1 IJAF COc1ccc(C=O)cc1-c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587787156 QAPKXWCOGZJDFK-UHFFFAOYSA-N 441.896 4.505 0 1 IJAF COc1ccc(-c2n[nH]cc2[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587800521 BGEHPALKTQOPTM-WSVYEEACSA-N 446.320 4.619 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)c2ccccc2O)(c2ccco2)N1 587831677 XUUXJHNGDPRMDS-XMHCIUCPSA-N 444.300 4.938 0 1 IJAF Cc1cc(=O)oc2cc(OC[C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)ccc12 587844719 XXPYCTQLQFWWAA-DMZKTXOQSA-N 446.316 4.831 0 1 IJAF COc1ccc(Cc2nc3cc(Br)c(Br)cc3[nH]2)cc1OC 587928133 WSIQQZRBJUAGHO-UHFFFAOYSA-N 426.108 4.696 0 1 IJAF CC[C@]1(Cc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)CC(=O)c2ccccc2C1 587959906 ITMYJERCEVFRNK-HXUWFJFHSA-N 436.455 4.624 0 1 IJAF O=C(O)CCCCC[C@]1(c2ccc(Br)cc2)NCCc2nc3ccccn3c21 962988645 PFZQWHDRRUAVDA-JOCHJYFZSA-N 442.357 4.521 0 1 IJAF O=C(c1ccc(F)cc1)N1CCC(N=c2[nH]c3ccccc3n2Cc2ccc(F)cc2)CC1 1857761870 HLTFDFCURHCYPO-UHFFFAOYSA-N 446.501 4.501 0 1 IJAF O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CCC(=O)N1c1cccc(C(F)(F)F)c1 1911583707 LRPIIDJAKWHGPK-INIZCTEOSA-N 431.241 4.824 0 1 IJAF CO[C@@H]1CC(=O)[C@@H]2[C@H]3C[C@H]4CC[C@@]56CC[C@H](Cc7ccccc7)[C@H]5C=CC[C@]4([C@@]36C)[C@@]12O 2356321837 YPWIFSMKBIWMAP-IIOFTEKQSA-N 432.604 4.973 0 1 IJAF C[C@@H]([C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=C[C@H]4C(C)(C)[C@@H](N(C)C)CC[C@@]45C[C@]35CC[C@]12C)N(C)C=O 2356515167 DCCCMFUGYVCZEK-HKPJCPTRSA-N 442.688 4.579 0 1 IJAF C[C@@]12C(=O)Nc3cc(F)ccc3C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1 36387248 LGCFJQBGYSDWIH-WVIBYCHQSA-N 428.463 4.526 0 3 IJAF COc1ccc(Oc2ncc3nc(-c4cccs4)c(=O)n(-c4ccccc4)c3n2)cc1 4238521 VEQFFJFQPUXWKO-UHFFFAOYSA-N 428.473 4.705 0 1 IJAF CC(C)=CCc1c(O)cc(O)c(C=O)c1C(=O)c1c(O)c(Cl)c(C)c(Cl)c1O 14650034 ARGORGPRWKEYIH-UHFFFAOYSA-N 425.264 4.676 0 1 IJAF biogenic N[C@H](COc1cncc(-c2cccc(Nc3ncccn3)c2)c1)Cc1c[nH]c2ccccc12 14957536 FVTWTVHLHUNJHF-NRFANRHFSA-N 436.519 4.712 0 1 IJAF O=C(NCCCCN1CCN2c3ccccc3Cc3ccccc3[C@H]2C1)c1cccs1 36089511 OXKVUNLFMUWLAP-XMMPIXPASA-N 431.605 4.726 0 1 IJAF Cc1csc(NC(=O)c2cc(Oc3ccccc3S(C)(=O)=O)cc(OC(C)C)c2)n1 40402619 HEURRWQIVIAYGR-UHFFFAOYSA-N 446.550 4.687 0 1 IJAF Clc1ccccc1Cn1ccc2c(OC3CCN(Cc4cscn4)CC3)ncnc21 84603118 JZGNUJUVVQHLMQ-UHFFFAOYSA-N 439.972 4.633 0 1 IJAF COC[C@H](Cc1c(O)c(OC)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc12)c1ccccc1 85632986 BTLFQCJXFMXHKY-KRWDZBQOSA-N 448.471 4.558 0 1 IJAF biogenic,in-vitro Cc1ncccc1Oc1ncnc(N2C3CC4CC2CC(C3)N4C(=O)OC2(C)CCC2)c1C 95597231 KRTBFYXJYSKEBY-UHFFFAOYSA-N 449.555 4.544 0 1 IJAF Cc1cccnc1-c1cc(N2CCC(C(=O)NC3(c4ccccn4)CC3)CC2)ncc1Cl 146727924 LOCCNPPVUUHKJF-UHFFFAOYSA-N 447.970 4.522 0 1 IJAF NCC[C@@H](C(=O)NCc1ccccc1)N1CCC(C(c2ccccc2)c2ccccc2)CC1 169349933 XHHULPRRINQQSR-MHZLTWQESA-N 441.619 4.564 0 1 IJAF Cc1cc(C)nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1 169704631 ZORZMEHSFXFWNR-UHFFFAOYSA-N 440.429 4.759 0 1 IJAF C/C=C(/C)C(=O)O[C@H]1C=C(C(=O)OC)[C@H](CCC2=CCOC2=O)[C@@]2(C)CCCC(C)(C)[C@H]12 238742810 QRURQHMRWODLAF-RVIVHHIXSA-N 444.568 4.690 0 1 IJAF CCN1CCC[C@@H](CNC(=O)/C(=C/C=C\c2cc3cc(Cl)c(Cl)cc3[nH]2)OC)C1 299855127 DIJWODNRSKJDJF-ABVIPHMYSA-N 436.383 4.866 0 1 IJAF Nc1ccccc1NC(=O)c1cn2c(ccc3c(C(F)(F)F)cc(C(F)(F)F)nc32)n1 473153096 YPKMYDWUPYIYAC-UHFFFAOYSA-N 439.319 4.755 0 1 IJAF CC(C)(SCC(=O)O)c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 586958311 DFTYMRGTCKDAKQ-UHFFFAOYSA-N 435.343 4.957 0 1 IJAF NCc1cccc(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)c1 587246771 VZWRAZVLKOTAPN-UHFFFAOYSA-N 446.454 4.508 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3c(C(F)(F)F)cccc32)[C@@H]1c1ccc(F)cc1 587329502 LIOHZAGKICLMPS-GCJKJVERSA-N 443.352 4.757 0 1 IJAF CC(C)(C)OC(=O)N[C@H]1CC[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587335770 MGCRTJHKRJYSLJ-GANZUKCXSA-N 427.472 4.706 0 1 IJAF CC(C)(C)OC(=O)NCC1CC2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587337306 NUVQKUWAELGWID-YZGIJOFESA-N 427.472 4.564 0 1 IJAF COC(=O)[C@]1(c2c(C)[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587346365 MFCFZDZLXJOMDF-ZEQKJWHPSA-N 445.446 4.748 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2cc(Br)ccc2CC12CCOCC2 587373361 UKGCGXCLDIMDCT-JOCHJYFZSA-N 428.326 4.553 0 1 IJAF CC(=O)Nc1nc(C)c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)s1 587379164 XAOKLTZJELSYGB-AVRDEDQJSA-N 426.469 4.529 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc3c(c1)OCCO3)(c1oc3ccccc3c1N)O2 587390612 OGMVSLNUNRQXRX-SANMLTNESA-N 442.471 4.586 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C(=O)N1CCc3ccccc31)(c1c[nH]c3ccccc13)O2 587397097 RYPBHKZLJKLGLF-HHHXNRCGSA-N 437.499 4.509 0 1 IJAF CCCc1c(O)ccc2c1O[C@](CS(C)(=O)=O)(c1ccc(Cl)c(Cl)c1)CC2=O 587487982 OVMVZRFVSIOSFF-HXUWFJFHSA-N 443.348 4.557 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](c1cc(S)nc3ccccc13)(c1nccn1C)CC2=O 587491143 JKKJEEAYEHKZLH-VWLOTQADSA-N 445.544 4.824 0 1 IJAF CC(C)(C)OC(=O)N1CCC[C@@H]([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1 587593509 JYZLGWVFULKYIQ-YNSGVOSJSA-N 439.508 4.760 0 1 IJAF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1-n1cnc(C)c1 587756109 QVYYNSBFPQDPCQ-GTJPDFRWSA-N 430.321 4.715 0 1 IJAF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1-n1cnc(C)c1 587756110 QVYYNSBFPQDPCQ-LAJNKCICSA-N 430.321 4.715 0 1 IJAF C[C@@H](C(=O)O)n1cc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587759076 RWUYVYQTTUYHIR-IFMYKAFSSA-N 445.332 4.986 0 1 IJAF CCOC(=O)[C@@H]1CC[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587793393 DWHCGZRDKVCYFZ-GGRMYQCBSA-N 432.333 4.807 0 1 IJAF Cc1cncnc1-c1ccc2c(c1)CC[C@H](c1cccnc1)N2C(=O)c1ccc(O)cc1O 653664891 OWRAVMYSMHRQCB-HSZRJFAPSA-N 438.487 4.593 0 1 IJAF CN1CCN(Cc2ccccc2[C@]2(C3CCC3)c3c(F)cccc3C[C@H]3CCCN32)CC1 963101642 DWEWAQWSXVFJKE-UFHPHHKVSA-N 433.615 4.637 0 1 IJAF CCNC(=O)N[C@@H](C)c1ccc(CN2CCc3cc(OC[C@H]4CC4(F)F)ccc3C2)cc1 1772597821 QTKBGBISZUJJKK-HTAPYJJXSA-N 443.538 4.659 0 1 IJAF CC1=C(CC[C@@H](C)CO)O[C@@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]12 2356486616 YHGXHXTZNBXLKF-CDCJQMQNSA-N 430.629 4.877 0 1 IJAF O=C1CN(C(=O)C2CCCC2)[C@H](c2ccc(F)cc2)c2cc(Br)ccc2N1 2456285 VXQLWSUCIXQWKI-HXUWFJFHSA-N 431.305 4.649 0 1 IJAF O=c1[nH]c2ccc(N3CC=C(c4ccc(Cl)cc4)CC3)nc2nc1Cc1ccccc1 2500294 PRTXHSCFXHODJO-UHFFFAOYSA-N 428.923 4.856 0 1 IJAF Cc1oc(-c2ccccc2NC(=O)C2CCC2)nc1CNC(=O)c1c(F)ccc(F)c1F 12127229 ARTYTAOPMYDGNK-UHFFFAOYSA-N 443.425 4.736 0 1 IJAF Cc1ccccc1[C@H]1C(C(=O)c2ccccc2F)=C(O)C(=O)N1c1ccc(CC(=O)O)cc1 13217634 UGEDWELDAXAGQV-QHCPKHFHSA-N 445.446 4.544 0 1 IJAF CC(C)CCNC(=O)c1ccccc1-c1ccncc1CNC(=O)OCc1ccccc1 13493177 STJSBYJNUJPZHM-UHFFFAOYSA-N 431.536 4.951 0 1 IJAF COc1c(CC=C(C)C)c2c(c3occ(-c4ccc(O)cc4)c(=O)c13)C[C@@H](C(C)(C)O)O2 14695763 AEUNDWBCJJXHBZ-FQEVSTJZSA-N 436.504 4.757 0 1 IJAF biogenic COc1cc([C@H]2CN=C(c3ccc4c(ccn4CC(F)(F)F)c3)O2)cc(OC)c1OC 27524700 VJEKHHIHEAYQCU-LJQANCHMSA-N 434.414 4.748 0 1 IJAF CCCNC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccc(Br)cc1 40421169 HGBKSBPFQCRYIU-HXUWFJFHSA-N 433.346 4.533 0 1 IJAF CC1(C)C[C@@H](NCCc2ccccc2F)c2cc(C(=O)NCc3ccccc3N)ccc2O1 58984016 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COc1ccc(Cn2cc3c(c2-c2cc(OC)c(OC)c(OC)c2)CCc2cnoc2-3)cc1 203387917 JXWDOVBKIROIIP-UHFFFAOYSA-N 446.503 4.991 0 1 IJAF NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3CCC[C@@H](C(F)(F)F)C3)cc2n1 221600589 JNCRVEGRUNRPPF-MRXNPFEDSA-N 431.433 4.914 0 1 IJAF O=c1n(Cc2nc3cc(Cl)ccn3c2NC2CCCCC2)c2cnccc2n1C1CC1 299850590 BTELCQPHXBBYOK-UHFFFAOYSA-N 436.947 4.627 0 1 IJAF COc1ccc(-c2nnc(-c3ccc4nc([C@@H]5COc6ccccc6O5)[nH]c4c3)o2)cc1 586917315 BURRTZGMKCMCKP-NRFANRHFSA-N 426.432 4.801 0 1 IJAF O=S(=O)(Nc1cc(-c2nc3cc4c(cc3[nH]2)OCO4)ccc1Cl)c1ccc(F)cc1 587172048 XICAQVDNDZPGLF-UHFFFAOYSA-N 445.859 4.552 0 1 IJAF Clc1ccc(I)cc1-c1nc2c(Br)ccnc2[nH]1 587182350 FLMFGISTWMBJBE-UHFFFAOYSA-N 434.462 4.645 0 1 IJAF CCOC(=O)c1ccc2nc(-c3cc(Cl)cc(I)c3)[nH]c2c1 587183294 WXPJWXZTYZJAPK-UHFFFAOYSA-N 426.641 4.665 0 1 IJAF C[C@@H]1C(=O)Oc2ccc(Cl)cc2[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587336675 ZDTZZLRGNSELKS-HNTQGVHDSA-N 438.838 4.994 0 1 IJAF CCC[C@@]1(c2ccn(S(=O)(=O)c3ccc(C)cc3)c2)CC(=O)c2cc(C)cc(N)c2O1 587410431 SWNOWLXNXMJONB-DEOSSOPVSA-N 438.549 4.585 0 1 IJAF CCn1cc(-c2nn(-c3ccccc3)cc2[C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(C)n1 587431363 KAZVVQKVRCKHBN-BCHFMIIMSA-N 440.503 4.561 0 1 IJAF CCCc1c(O)ccc2c1O[C@](C)(CC(=O)Nc1ccc(Br)cc1)CC2=O 587457525 JNDHCEZFTDYLEP-NRFANRHFSA-N 432.314 4.860 0 1 IJAF CC(C)(C)OC(=O)NC[C@@H](Cc1ccncc1)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587514149 VRQWYWQSIHTLPY-AUSIDOKSSA-N 436.552 4.678 0 1 IJAF C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)C[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587582145 KFDURELDUYTHPX-SPPXVOJQSA-N 439.508 4.758 0 1 IJAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OC(=O)C(C)C 587595284 QXCWNTVTGGVHNJ-QPPBQGQZSA-N 434.444 4.665 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C(=O)O)(c2cc(Cl)sc2Cl)N1 587841616 BOMTVRYMNYHEQX-WDDATRMLSA-N 439.133 4.819 0 1 IJAF COc1ccc(-c2nnc(-c3ccc4nc(Cc5ccc(CC(=O)O)cc5)[nH]c4c3)o2)cc1 587962769 YBVIPYZCLKIZTB-UHFFFAOYSA-N 440.459 4.506 0 1 IJAF COc1cc2c(cc1OC)[C@]1(Cc3ccccc3N(C(N)=O)c3ccccc31)N(C)[C@H](C)C2 962620331 GVXSUPWLWFGNDH-XGCWNURASA-N 443.547 4.597 0 1 IJAF Cc1nc(NC2CC2)sc1[C@]1(C)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962961219 RIAQCTSGYLSEJK-HXUWFJFHSA-N 437.531 4.960 0 1 IJAF CCC[C@H](OC)[C@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963016701 LMMAQLZAGYAQPY-ONTIZHBOSA-N 440.927 4.829 0 1 IJAF Cc1ccnc2c1CCN[C@@]21C[C@@H](C)CC(=O)[C@H]1CC(=O)c1ccc(Cl)cc1Cl 963070549 OBJARQJAWPADOM-SVMFYKDGSA-N 431.363 4.926 0 1 IJAF O=C1C[C@H](c2ccsc2)C[C@@]2(C1)N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963174199 BAVLNZRTYOFZLW-WILYLXEWSA-N 443.874 4.751 0 1 IJAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2csc(Br)c2)N1 963183095 SICCMQLPKBUSSI-RNCFNFMXSA-N 440.668 4.871 0 1 IJAF O=C(Nc1ccccn1)c1cn2c(ccc3c(C(F)(F)F)cc(C(F)(F)F)nc32)n1 1857592653 SACLWSGQYPARDF-UHFFFAOYSA-N 425.292 4.567 0 1 IJAF O=c1c2c([nH]c3ccccc13)[C@H](c1ccc3c(c1)OCO3)N(c1ccc(-n3ccnc3)cc1)C2 12360863 YFLMNOXPPJOBCJ-SANMLTNESA-N 448.482 4.552 0 1 IJAF CC(C)c1ccccc1N1CCN(Cc2ccc(CN3CCCCCCC3=O)n2C)CC1 13449400 JZYKCNDXKHXNNL-UHFFFAOYSA-N 436.644 4.763 0 1 IJAF CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccccn2)[C@H]1O 13673059 NRHBFTNUUCRCKA-BJKOFHAPSA-N 444.641 4.795 0 1 IJAF CN(C)Cc1ccc(CSCCNc2ncc(Cc3ccc4ccccc4c3)c(=O)[nH]2)o1 27525157 UWWCRSMIORHGLM-UHFFFAOYSA-N 448.592 4.514 0 1 IJAF Cc1nnc(C(C)C)n1C1CCN([C@H](C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1 40892246 PISDDJAHCRTSLZ-DVECYGJZSA-N 437.632 4.783 0 1 IJAF COC(=O)[C@H](C)[C@H](O)CC[C@@](C)(O)CCC[C@@H](C)CCC(=O)C(C)(C)CCCC(C)=O 43077824 XKGRANJMUQHPIW-JKPKGCNWSA-N 442.637 4.629 0 1 IJAF biogenic COc1ccccc1NC(=O)N1CCC(c2noc(-c3ccc4ccccc4n3)n2)CC1 72141251 CHSSTCKOYUYIGC-UHFFFAOYSA-N 429.480 4.705 0 1 IJAF CN1c2ccc(-c3ccccc3F)cc2[C@H]2[C@H](CCN2C(=O)c2cccc(F)c2)[C@H]1CO 95878460 YNKSOJISQLPWGD-NIJXNBFTSA-N 434.486 4.646 0 1 IJAF c1cc(-c2ccc(-c3cc4ccc(C5=NCCCN5)cc4[nH]3)cc2)ccc1C1=NCCCN1 95920750 VZIHOYLEOYSFAG-UHFFFAOYSA-N 433.559 4.982 0 1 IJAF in-vitro CCOC(=O)[C@H](C)Sc1nc2c3ccccc3nc-2c(O)n1-c1ccc(Cl)cc1 100703963 RURAUWBAJYDUDK-LBPRGKRZSA-N 427.913 4.928 0 1 IJAF COc1cc(OC(C)=O)c(CC=C(C)C)c2c1C(=O)C[C@@H](c1ccc(OC(C)=O)cc1)O2 103205252 KWNOJORJMMFLKT-NRFANRHFSA-N 438.476 4.761 0 1 IJAF Fc1ccc2c(c1)N(C1CCN(c3ccc(-c4ccc(C(F)(F)F)nc4)nn3)CC1)CC2 103241854 RHBTVSAJSUTJRD-UHFFFAOYSA-N 443.448 4.728 0 1 IJAF COc1cccc([C@@]2(c3cccc(-c4cccnc4)c3)NC(=N)N(C3CCCCC3)C2=O)c1 103243668 XDAYJQLLUMBZIL-HHHXNRCGSA-N 440.547 4.700 0 1 IJAF c1ccc2c(c1)c1cnc(Nc3ccc(N4CCNCC4)cn3)nc1n2C1CCCCC1 117681284 ROVFHHODJNANCC-UHFFFAOYSA-N 427.556 4.638 0 1 IJAF CCN1C(=O)SC[C@H]1[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)/C=C\C=C/CC/C(C)=C\C(=O)O2)O1 169293292 UHBLVXMFQQHCOH-YJJJFAHASA-N 449.613 4.592 0 1 IJAF Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cccc(-c2cccc(OCC3CC3)c2)n1 261187260 XVTGDCIGWNXKNL-DEOSSOPVSA-N 430.504 4.792 0 1 IJAF Cc1nc(C(=O)N2[C@H]3CC[C@H]2[C@@H](COc2ccc(F)cn2)C3)c(-c2ccccc2F)s1 473180263 AKGIMZNLGCHCNE-ALKREAHSSA-N 441.503 4.864 0 1 IJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc([C@@H]3C[C@@H](O)c4ccccc43)[nH]c2c1 586900277 BCTFMKBJWSEXPU-WIYYLYMNSA-N 439.924 4.586 0 1 IJAF Cc1cc(Cl)cc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc12 586943663 DBBBKVBCFQQCAE-UHFFFAOYSA-N 431.970 4.774 0 1 IJAF CC(C)Cn1c(SCc2nc3ccnc(N)c3[nH]2)nnc1-c1ccc(Cl)cc1Cl 586965314 NFEZMJVETOPMQA-UHFFFAOYSA-N 448.383 5.054 0 1 IJAF COC(=O)c1cc2[nH]c(COc3ccc4ccccc4c3Br)nc2cc1OC 587002975 ZKLWWYJOVRPQEB-UHFFFAOYSA-N 441.281 4.853 0 1 IJAF COc1ccc(-c2nnc(-c3ccc4nc([C@@H](N)c5ccc(F)cc5F)[nH]c4c3)o2)cc1 587151198 QUSQABMDOIYVRL-FQEVSTJZSA-N 433.418 4.615 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1ccc(Oc4nccc(C(F)(F)F)n4)cc1)[C@@H](C2)C3=O 587419438 CEBPURIJGZFTAQ-YWZLYKJASA-N 428.366 4.785 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1c(Br)cnn1[C@@H]1CCCCO1)CC2=O 587457615 LIQNCSCGIKYDEU-ROUUACIJSA-N 435.318 4.709 0 1 IJAF C[C@H](Oc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cl)C(=O)O 587541483 FDENILYMXQMPQK-SAWWVNKFSA-N 440.835 4.600 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cnn(Cc2ccccc2)c1Cl 587550439 AXRKOJSTXCZBEL-NZQKXSOJSA-N 432.863 4.993 0 1 IJAF COC(=O)c1ccc2c([C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c[nH]c2c1 587591781 WXMNFWOPNQOZSC-PXDATVDWSA-N 429.428 4.537 0 1 IJAF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC(F)F 587716601 JPYJPNLCLBPCOD-OVWNDWIMSA-N 430.264 4.864 0 1 IJAF Cc1ccc2c(c1)OC=C(/C=C/C(=O)O)[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587840208 WOIZRUBRQRLRBQ-VAXRMWCASA-N 444.300 4.592 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cnc(Nc3cccnc3)s2)N1 587853514 NSOVLMKYTCHHQG-JEOXALJRSA-N 433.350 4.981 0 1 IJAF COc1ccc([C@H](c2ccccc2)c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1 587934080 ATMRCLCKZGNOIC-NRFANRHFSA-N 437.503 4.811 0 1 IJAF Cc1c(Br)ccc2c1CCC[C@]21N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962714925 RSNUDRODMVPQRY-UYAOXDASSA-N 438.287 4.983 0 1 IJAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)CNC(=S)NC1CCCCC1 1857746467 MOFWTMACXDWKOB-YWBWYGPRSA-N 442.669 4.776 0 1 IJAF CCOc1ccc(-c2cn3c(n2)CCC3)cc1CN(CC1CC1)C(=O)c1cccc(OC)c1 1857764574 LZJTUJUGRLHZQK-UHFFFAOYSA-N 445.563 4.956 0 1 IJAF CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@H]1CCCCCCC(=O)N[C@@H](C(=O)O)C(C)C 2356374996 LZUTZMLQVVETPU-MDAIXWLXSA-N 437.621 4.645 0 1 IJAF CC1=C[C@H](CNC(=O)CC(C)(C)CC(=O)O)[C@H](C(C)C)C[C@H]1Cc1nc2ccccc2[nH]1 2356554057 JGPMXCNSTBELOL-ZCNNSNEGSA-N 439.600 4.967 0 1 IJAF COc1ccc(NC(=O)C2CCN(c3ncnc4c3sc3cccc(F)c34)CC2)cc1 8912782 XMJQPWHYIUAYTG-UHFFFAOYSA-N 436.512 4.847 0 3 IJAF CC(C)C[C@H](N)c1csc(NC(=O)c2cc(C(C)(C)C)nn2Cc2ccccc2)n1 61930098 ZITBWMCZNALKCN-KRWDZBQOSA-N 425.602 4.984 0 3 IJAF O=C(NCc1ccccc1Br)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccccc1 766974 DYICCCLNOTUXLB-UNMCSNQZSA-N 435.321 4.857 0 1 IJAF O=C(NCCc1ccc(F)cc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccsc1 772109 RHPMOBIHIDEUTE-FPOVZHCZSA-N 428.916 4.991 0 1 IJAF C[C@@H](c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(C)C(=O)Nc1cccc(F)c1 35902109 AVKZEGZROJYDHA-HNNXBMFYSA-N 434.446 4.889 0 1 IJAF COc1ccccc1OC(C)(C)[C@@H]1OC[C@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242318 BKUIFBFTMKKWAP-PMPBWVOASA-N 441.524 4.789 0 1 IJAF CN1CCc2sc(NC(=O)Cc3ccccc3)c(C(=O)Nc3ccc(Cl)cc3)c2C1 36380253 PLRQKKSIELAYLU-UHFFFAOYSA-N 439.968 4.823 0 1 IJAF CC(C)CNC(=O)c1cnc(NCCCN2CCCC[C@@H]2C)nc1NCC1CCCCC1 45320937 XZYILENDTWXLGF-FQEVSTJZSA-N 444.668 4.531 0 1 IJAF COc1ccc(CCNc2ncc(C(=O)N[C@H]3CCCC[C@@H]3C)c(-c3ccco3)n2)cc1 82142148 OXTXAPXFSTZWIB-UWJYYQICSA-N 434.540 4.708 0 1 IJAF COc1ccc(-c2nc3c(NCc4ccccc4)ncnc3n2CCc2ccccn2)cc1 82178232 XAUCFOLSOQCKQR-UHFFFAOYSA-N 436.519 4.752 0 1 IJAF CC1CCN(c2ncc(C(=O)NCc3cccc(C(F)(F)F)c3)c(-c3ccco3)n2)CC1 82216507 VOASASNEHGYZKP-UHFFFAOYSA-N 444.457 4.922 0 1 IJAF O=C(NC1(C(=O)O)CCCCC1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2 84586616 JCBKHLWPNWGXIF-UHFFFAOYSA-N 442.600 4.605 0 1 IJAF CN(C)c1ccc(C(=O)N[C@@H]2CC23CCN(c2cc(F)cc(F)c2)CC3)c2ccccc12 95578278 ZJTBVMKNLKPCIQ-XMMPIXPASA-N 435.518 4.973 0 1 IJAF CC(C)(C)c1ccc(-c2cc(C(=O)NCCO)cc(-c3cnc4ccccc4n3)c2)cc1 96915138 PROUIIOVHCKJTK-UHFFFAOYSA-N 425.532 4.983 0 1 IJAF CC(C)n1ccc2cc(S(=O)(=O)c3ccc4c(c3)c3c(n4C)C[C@@H]4CC[C@@H]3N4)ccc21 100632948 HXXHCSQSWMUQQH-UWJYYQICSA-N 433.577 4.896 0 1 IJAF COc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc3ccc(-c4cncc(CO)c4)cc3s2)cc1 103290039 PAOHWKCHWPLLOX-UXHICEINSA-N 431.517 4.601 0 1 IJAF Cc1ccc(Oc2cccc3c2[C@H]2CCCN(C(=O)c4ccc5[nH]cnc5c4)[C@H]2CC3)nn1 117627302 YVOIINCBUXLHAW-UGKGYDQZSA-N 439.519 4.788 0 1 IJAF CCC1(CC)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)CO3)c2ccc(Cl)cc2O1 143596271 QXYNLBPBARXGTA-QGZVFWFLSA-N 429.904 4.875 0 1 IJAF F[C@@H]1CCN(CCOCC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C1 146505882 DYRMAJZAVVZVNB-HXUWFJFHSA-N 440.588 4.635 0 1 IJAF Cc1cccc([C@@](O)(c2cc(-c3c(C)noc3C)cc3[nH]c(C4CC4)nc23)[C@H]2CCCO2)n1 219392117 GBTIYPSXKAVJCF-GJZUVCINSA-N 444.535 4.830 0 1 IJAF C[C@H](Nc1nccc(N2C(=O)OC3(CCOCC3)[C@H]2c2ccccc2)n1)c1ccccc1 220735777 OWXKATIYECSQSV-PGRDOPGGSA-N 430.508 4.897 0 1 IJAF C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 255210907 FWCXELAAYFYCSR-SZKNJENVSA-N 432.645 4.765 0 1 IJAF O=C(CCC[C@@H]1CC(=O)c2cc(Cl)cc(Br)c2O1)NCc1ccccc1 299837449 OMHARCDOZXUQFS-OAHLLOKOSA-N 436.733 4.923 0 1 IJAF O=[S@@](Cc1nc2ccc(Br)nc2[nH]1)C(c1ccccc1)c1ccccc1 586960338 OXSRXEFCIVZKIN-SANMLTNESA-N 426.339 4.759 0 1 IJAF CCOc1cc(/C=C/c2nc3cnc(C(F)(F)F)[nH]c-3n2)cc(Br)c1OC 586978409 RAWLNPCSJNMRLV-SNAWJCMRSA-N 443.223 4.664 0 1 IJAF O=C1Nc2cc(Cl)ccc2S[C@H]1Cc1nc2cc(Br)c(F)c(F)c2[nH]1 587041379 BNCUDYGTIFWXCD-NSHDSACASA-N 444.688 4.913 0 1 IJAF COc1ccc(C(=O)c2ccccc2-c2nc3ccc(OCCN(C)C)cc3[nH]2)cc1F 587145351 XGQRAOAQCHFPBS-UHFFFAOYSA-N 433.483 4.549 0 1 IJAF CS(=O)(=O)c1ccc(C2=C(Br)c3nc4cccc5c4c(c3C2)CC5)cc1 587216944 RQXCIKDFPOLTLW-UHFFFAOYSA-N 426.335 4.556 0 1 IJAF CC(=O)Nc1ccc2c(c1)[C@@]1(CCO2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335818 MIEVVHAYLRSMJG-ILBGXUMGSA-N 433.435 4.527 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@@H]([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1 587342078 YPKWZTBRQIWRIM-YCEDGAFSSA-N 441.499 4.906 0 1 IJAF O=C(OCc1ccccc1)C1CC2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587348784 HPXCDVLTRXYJFF-GRELRLAZSA-N 432.447 4.782 0 1 IJAF COc1cc2c3c(c1)O[C@@](C)([C@@H](C)Oc1ccc4c5c(c(=O)oc4c1)CCCC5)[C@@H](C2)C3=O 587450800 GLVYKSWQGDASNJ-XLDCRYFJSA-N 446.499 4.654 0 1 IJAF C[C@@]1(c2cc(Br)cnc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587568259 HCCQIJPWYUAQIW-UZLBHIALSA-N 430.229 4.566 0 1 IJAF COc1ccccc1-c1nn(C)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582557 PUGMMFJCZCATIM-OFVILXPXSA-N 428.444 4.504 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(Cc1ccc2ccccc2c1)C(=O)O 587604653 VAIQVZPPNCBCNJ-BKMJKUGQSA-N 426.424 4.573 0 1 IJAF COc1ccc([C@@]2(CCn3ccnc3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587759180 ZIQURVPEPHRMGK-IVZQSRNASA-N 444.348 4.661 0 1 IJAF COc1ccc(-n2ncc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c2C)cc1 587762563 FXCIBHQLSGNCBH-GTJPDFRWSA-N 430.321 4.715 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3cccnc3C(=O)O)cc2)N1 587770411 JLLBRYZAEAXTHC-YUNKPMOVSA-N 441.300 4.972 0 1 IJAF COc1ccc(-c2n[nH]cc2[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587800520 BGEHPALKTQOPTM-WIUDPPPLSA-N 446.320 4.619 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)COc1ccc(F)cc1F 587865385 XTUUPDMNSDYNDS-UHFFFAOYSA-N 426.341 4.965 0 1 IJAF CCOc1cc(C(C)=O)c(OCC)n1-c1c(Br)cccc1-c1cnn(C)c1 587935825 QOJDEJIWBYFCCZ-UHFFFAOYSA-N 432.318 4.640 0 1 IJAF Clc1ccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]2)nc1 653720466 LFBFODFZAZSSGR-IFMALSPDSA-N 433.943 4.961 0 1 IJAF CCOC(=O)CCC[C@]1(c2cc(F)ccc2F)NCCc2cc3cccc(OC)c3nc21 963049180 VPJOCDXSSMJXJO-RUZDIDTESA-N 440.490 4.644 0 1 IJAF C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4C[C@@]5(CC[C@@]43C)NCCc3c(C(=O)O)cccc35)[C@@H]1CCC2=O 963120292 GFGDQTPIUWYHFQ-PPCLIAFOSA-N 449.591 4.517 0 1 IJAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@]2(CCCc3c(Cl)ccnc32)N1 963188313 WEOFSQZWSHLAJC-UGSOOPFHSA-N 431.241 4.586 0 1 IJAF O=C(O)c1ccnc2cc([C@@H](OCCN3CCC(F)(F)CC3)c3ccccc3Cl)[nH]c12 1772580583 QCUMGQXPGZQHID-FQEVSTJZSA-N 449.885 4.752 0 1 IJAF Cc1[nH]nc(Nc2cc(N3CCCCC3)nc(Nc3ccc(NC(=O)C4CC4)cc3)n2)c1C 1772646206 RHNIXDLVJSTVQS-UHFFFAOYSA-N 446.559 4.643 0 1 IJAF COc1ccc(F)cc1[C@@H]1C[C@@H]1CNCCCSc1nnc(-c2ccccc2)n1C 1857576102 PLZGEHCHVFNRGK-IEBWSBKVSA-N 426.561 4.505 0 1 IJAF Cc1cc([C@@H]2CC[C@@H](Nc3ncc4c(n3)N(c3ccccc3Cl)CCO4)CO2)ccn1 1857601478 CPDNCFLPZBNZCX-XLIONFOSSA-N 437.931 4.696 0 1 IJAF COC(=O)CC(=O)O[C@@H]1C[C@@H]2[C@H](OC(C)=O)C[C@@H]3C(C)(C)CCC[C@]3(C)[C@@]23CC[C@@]1(C)C3 2356468445 BVXCYBXEGSWALE-KAYSTEJMSA-N 448.600 4.826 0 1 IJAF COc1ccc(-c2noc(-c3c(F)cccc3Cl)c2C(=O)NCC(C)(C)CO)cc1 776901 JWCDQLXBWNUFLX-UHFFFAOYSA-N 432.879 4.558 0 1 IJAF CCCCCCC1=NO[C@@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NCc1ccccc1N 4081223 JCZOMKJNAGJKSV-RPWUZVMVSA-N 439.556 4.616 0 1 IJAF Cc1c(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)cccc1OCCCCC(=O)O 12504448 NJJIFGCFUDDBSP-UHFFFAOYSA-N 439.295 4.897 0 1 IJAF in-vivo COC(=O)[C@]1(c2ccccc2)CCCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 38149615 AVLKVXRYNFBRCI-GOSISDBHSA-N 447.375 4.668 0 1 IJAF CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC2CCNCC2)cc1 40895703 MNEIHVZSHOPLCE-UHFFFAOYSA-N 448.611 4.507 0 1 IJAF O=C(C1CCCCC1)N1C[C@@H](O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)C[C@H]1c1ccccc1 72134854 SVYKXKYTDDKNKY-CCDWMCETSA-N 448.542 4.540 0 1 IJAF O=C(Oc1ccccc1)N1CCN([C@H](c2cccnc2)c2ccc(Cl)cc2F)CC1 72186280 DLRBXZGGFGMISO-JOCHJYFZSA-N 425.891 4.780 0 1 IJAF CC(C)CNc1ncnc2c1nc(-c1cccs1)n2CCCCOC(=O)C(F)(F)F 82178050 ZXVLFFRKBAAKAF-UHFFFAOYSA-N 441.479 4.508 0 1 IJAF C[C@@H](O)c1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12 84672375 AFRWXKHLYPWETA-MRXNPFEDSA-N 425.960 4.837 0 1 IJAF CC1CCN(c2ccc3[nH]c(C4=NCc5ccc(NC(=O)[C@H]6CC6(F)F)cc54)nc3c2)CC1 96174703 NYVFHQKEEZWFRR-LJQANCHMSA-N 449.505 4.744 0 1 IJAF COc1ccccc1N1CCCN(CCCCNC(=O)c2cc3ccccc3s2)CC1 96270629 MGLBPQCNRNAVCP-UHFFFAOYSA-N 437.609 4.632 0 1 IJAF CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)[C@H](c2ccc(F)cc2)N=C(c2ccccc2)N1 100410897 PXFUWAWMHRRZOE-QHCPKHFHSA-N 425.467 4.706 0 1 IJAF COc1cccc(F)c1Oc1ccc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)cc1 100618765 TVSAWZIHSMYQAA-AOVWKMQPSA-N 434.471 4.547 0 1 IJAF CN(C(=O)CCCCCN1CCN(c2cccc3ccccc23)CC1)c1cccc(O)c1 169331908 QYCSILHSSGBEAI-UHFFFAOYSA-N 431.580 4.891 0 1 IJAF COCc1[nH]nc(-c2cc(C(=O)N3CC(c4ccc(C#N)cc4)C3)c(C)cc2C)c1Cl 219062373 GQKOMESLBZLAER-UHFFFAOYSA-N 434.927 4.605 0 1 IJAF COc1ccc(Cl)cc1NC(=O)Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586986791 VJLZWMKTZKTCQN-UHFFFAOYSA-N 444.874 4.995 0 1 IJAF CC(C)n1c(-c2nc3cc(C(=O)O)ccc3[nH]2)cc(Br)c1Br 587004982 HPJIJQXYIRYDNL-UHFFFAOYSA-N 427.096 4.836 0 1 IJAF CC(C)(C)c1ccc2[nH]c(-c3cc(Br)cn(Cc4ccccc4)c3=O)nc2n1 587006475 OHSUCIQPROOPPU-UHFFFAOYSA-N 437.341 4.895 0 1 IJAF Ic1ccc2nc(-c3csc(-c4ccc5c(c4)CCO5)n3)[nH]c2c1 587017339 KBCAGXQALYOLPW-UHFFFAOYSA-N 445.285 4.893 0 1 IJAF CCOC(=O)c1cc(Br)c2nc(-c3nn([C@H](C)CC)cc3Cl)[nH]c2c1 587080650 SAVNZGDSTUYOTH-SECBINFHSA-N 425.714 4.990 0 1 IJAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2cc(Cl)c(F)cc2[nH]1 587108058 OWGJQJUTEOICAX-HNNXBMFYSA-N 447.841 4.900 0 1 IJAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3ccc(Cl)nc3[nH]2)c1C 587165462 BWVBHROATZEIOE-UHFFFAOYSA-N 426.879 4.947 0 1 IJAF Cc1c(Br)cc2nc(CN(C[C@H]3CCCO3)C(=O)OC(C)(C)C)[nH]c2c1C 587196242 PFUNANNOHMCKCB-CQSZACIVSA-N 438.366 4.858 0 1 IJAF O=C(c1c(Cl)cnc(Cl)c1Cl)c1c(CO)oc2cc(Br)cnc12 587275956 HTEJHLTXHIKSOF-UHFFFAOYSA-N 436.476 4.669 0 1 IJAF C[C@@]1(c2c(N)sc3c2CCOC3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587371040 DABWSSPUKVTFAS-AUSIDOKSSA-N 425.481 4.522 0 1 IJAF COc1cc2c3c(c1)O[C@]1(CN(C(=O)OC(C)(C)C)CC[C@H]1c1ccccc1)[C@@H](C2)C3=O 587438834 RNLNEFYGZIDBMC-DYLHXGEVSA-N 435.520 4.606 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]c2ncc(C(F)(F)F)cc12 587558939 YJMCTXAEKCXBQJ-PXNSSMCTSA-N 426.350 4.990 0 1 IJAF CN1CCC(N(C)c2ccccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587580009 AZPPQUUXRPNUDZ-IGKIAQTJSA-N 444.531 4.626 0 1 IJAF COC(=O)CCC[C@]1(c2ccc(OC)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587602494 YEDWDHJCODIFKL-ZEQKJWHPSA-N 448.471 4.601 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2n[nH]c3ccc(Br)cc23)N1 587685380 QXBYRLWHHUFADB-PWJLMRLQSA-N 439.126 4.851 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Cl)cccc2N2CCOCC2)N1 587697626 XCXARSRKPHXZFO-ODXCJYRJSA-N 439.756 4.702 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(NC(=O)C(F)(F)F)cc2)N1 587709938 OWDVNQNMXLDUFC-XTZNXHDOSA-N 445.254 4.887 0 1 IJAF CC(=O)[C@]1(c2ccc(C(F)(F)F)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587712843 LXOGRZVZLPZDHC-XTZNXHDOSA-N 430.239 4.974 0 1 IJAF Cc1nn(C)c(C)c1[C@@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587759383 SVYGGTWSVCICFW-DMZKTXOQSA-N 428.349 4.765 0 1 IJAF COc1ccccc1[C@@]1(c2ccccn2)N[C@H](C)Cc2ccc(F)c(Br)c21 587775087 YVMMQBLFGHRLNW-PEBXRYMYSA-N 427.317 4.818 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](COc2ccc(C(=O)O)cc2)(C2CC2)N1 587797257 VWAYUZOYAKBRIB-QKVFXAPYSA-N 434.305 4.505 0 1 IJAF CC(C)C[C@]1(C2C(=O)CC(C)(C)CC2=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587822157 JBEJSIBDABVRJE-XMHCIUCPSA-N 438.381 4.938 0 1 IJAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OC(=O)c5cnccn5)CC[C@@]43C)[C@@H]1Cc1snnc12 653697068 CABYYFJGGKTJTJ-NFZAYMBLSA-N 438.597 4.610 0 1 IJAF COc1cc2c(cc1OC)[C@@]1(CCCOc3cc(Br)ccc31)N(C)[C@@H](C)C2 962626649 FYYXNJOIOZQQHE-FPTDNZKUSA-N 432.358 4.759 0 1 IJAF CC[C@@]1(c2ccc3c(c2)CCCO3)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962921638 PETRQAIAMHDFBQ-IGKIAQTJSA-N 445.515 4.762 0 1 IJAF CCc1ccc(NCC[C@]2(c3ccc(OC)cc3)NCCc3nc4ccccn4c32)cc1 962979942 BFCCAKGYPCDYRG-HHHXNRCGSA-N 426.564 4.797 0 1 IJAF O=C(O)Cc1ccc([C@@]2(c3ccco3)c3ccsc3CCN2Cc2cccnc2)s1 963002638 CTMQBMWGCOFTAR-QHCPKHFHSA-N 436.558 4.775 0 1 IJAF CCOC(=O)CCCC[C@@]1(c2ccccc2OC)NCCc2cc3cccc(OC)c3nc21 963052953 HOOQPQUXWIIDOF-MHZLTWQESA-N 448.563 4.765 0 1 IJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]12C=C(c1ccccc1)CCC2 963134471 APAZUCFRJNPOJI-WZONZLPQSA-N 426.538 4.852 0 1 IJAF COc1cc(N(Cc2c(C)ccc3ccccc23)CC2CC2)cnc1C(=O)[C@H]1C[C@H]1C(=O)O 1772630433 RUFFZQRRKWBZFI-FCHUYYIVSA-N 444.531 4.872 0 1 IJAF Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1NS(=O)(=O)C(F)(F)F 1857607592 OSSHSBGYBMUGGN-UHFFFAOYSA-N 426.338 4.528 0 1 IJAF Nc1[nH]c(C(=O)c2ccc(Br)cc2)c(-c2ccncc2)c1C(=O)c1ccccc1 199710178 PHNFFODCFPBDCQ-UHFFFAOYSA-N 446.304 4.883 0 3 IJAF Cc1ccccc1CN1CCCC[C@@H](NC(=O)c2ccc(COc3ccccc3)cc2)C1=O 200050940 JWUCOKDSMQUDGZ-AREMUKBSSA-N 442.559 4.885 0 3 IJAF O=C(NCc1cccc(OC(F)(F)F)c1)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccoc1 4053163 XOJAZGOOGCHKQZ-UYAOXDASSA-N 430.382 4.586 0 1 IJAF CCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)c2)cc1 9490261 NVQUGJJCXPPGGW-XFQAVAEZSA-N 432.561 4.743 0 1 IJAF Nc1c(F)cccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3 13487997 AXPPZNGPLKJAFR-ICSRJNTNSA-N 425.573 4.545 0 1 IJAF O=C(Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2ccccc2s1 13589840 AFTWTNFGJVGUOC-HXUWFJFHSA-N 444.512 4.579 0 1 IJAF COC(=O)[C@@H](NC(=O)c1cc(-c2ccccc2OC)nc2ccccc12)c1ccccc1 13762396 HGDYAOUYHUAAAG-DEOSSOPVSA-N 426.472 4.555 0 1 IJAF CCN1CCN(c2cc(C)c3cc(NC(=O)Cc4c(F)cccc4Cl)ccc3n2)CC1 20108639 WSCSOQLLIRJTMI-UHFFFAOYSA-N 440.950 4.659 0 1 IJAF O=C1C(=O)N(C/C=C/c2cc3ccccc3s2)c2ccc(I)cc21 28456918 ULTYNOLOPCCXGD-HWKANZROSA-N 445.281 4.749 0 1 IJAF Cc1cnc(-c2ccccc2)nc1N(C)CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O 28891473 QFZLLDMULSULLN-NRFANRHFSA-N 431.536 4.862 0 1 IJAF CN1C(=O)[C@@H](Cc2ccc(-c3ccc(Cl)cc3)cc2)NC(=O)c2cc(Cl)ccc21 40764048 PJDJUMRQDCMBGD-HXUWFJFHSA-N 425.315 4.978 0 1 IJAF COc1ccc(CN2C[C@H]3[C@H](c4ccccc4)CC(=O)[C@@H]2CN3Cc2ccccc2)cc1 45506428 SOHVHJMUWSXPCJ-QKDODKLFSA-N 426.560 4.507 0 1 IJAF COc1ccccc1CCNC(=O)c1cnc(N2CCC(C)CC2)nc1-c1cccc(C)c1 82147300 ACDWAOADDGROLM-UHFFFAOYSA-N 444.579 4.669 0 1 IJAF COc1cc(N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)ncn1 82156168 KDMLFRHBNDIVSK-UHFFFAOYSA-N 428.826 4.597 0 1 IJAF O=C(NC[C@H]1CCCO1)[C@@H]1CCCN1c1nc(-c2ccc(Oc3ccccc3)cc2)cs1 82194180 LKYOEOQUMMROAR-GGAORHGYSA-N 449.576 4.866 0 1 IJAF CNC(=C(C)C)C1=C(O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1cccnc1O 100635525 YCVPKXHEADRIOL-NRFANRHFSA-N 433.533 4.929 0 1 IJAF O=C(c1ccccc1-c1cccs1)N1C[C@@H]2CN(c3nccc(-c4ccco4)n3)C[C@H]2C1 116824442 IISHSSCFQHRLGX-QZTJIDSGSA-N 442.544 4.674 0 1 IJAF Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(C(N)=O)cc21 118091758 QZGHRKRHHGGTQG-UHFFFAOYSA-N 427.483 4.668 0 1 IJAF COc1ccc(CCO[C@H]2CCCC[C@H]2N2CC[C@H](OCc3ccccc3)C2)cc1OC 142463834 SRABGMDKXZDXFJ-GVAUOCQISA-N 439.596 4.865 0 1 IJAF O=c1c2cnc(Nc3ccc4c(c3)CCCC4)nc2n2ccnc2n1-c1ccccc1Cl 143876514 VCEWFIVEODTAPW-UHFFFAOYSA-N 442.910 4.704 0 1 IJAF O=C(N[C@H](CO)c1ccccc1)c1ccc(-c2c[nH]c3nccc(C(F)(F)F)c23)s1 230561476 WKCDURKNWXGSCR-OAHLLOKOSA-N 431.439 4.774 0 1 IJAF COc1cc(OC)c([C@H]2[C@H](C)O[C@@H](c3cc(OC)c(OC)cc3OC)[C@H]2C)cc1OC 238789685 XCWBENSTFQIQNV-IRJBIBJCSA-N 432.513 4.618 0 1 IJAF CN1CCN(CCOc2ccc([C@@H]3O[C@@H](c4ccccc4)[C@@H](c4ccccc4)O3)cc2)CC1 299810395 VQZSWXQKDQAQDU-KUMHGWDASA-N 444.575 4.841 0 1 IJAF Cc1cccc(C(=O)N2[C@H]3CC[C@H]2[C@@H](Nc2ccc(C(F)(F)F)cn2)C3)c1-c1ncco1 473179570 UHZOJHWKZIPNJN-SZMVWBNQSA-N 442.441 4.921 0 1 IJAF N=c1[nH]cc2nc(CCSC(c3ccccc3)(c3ccccc3)c3ccccc3)nc-2[nH]1 586971071 SNKDYTJDJFPLIL-UHFFFAOYSA-N 437.572 4.985 0 1 IJAF COC(=O)c1ccc2nc(-c3cccc(Nc4nc(-c5ccccn5)cs4)c3)[nH]c2c1 587022371 XNHYFFWFBLSEEV-UHFFFAOYSA-N 427.489 5.279 0 1 IJAF C[C@@H]1CCCc2sc(-n3cccc3)c(-c3nc4cc(S(=O)(=O)N(C)C)ccc4[nH]3)c21 587032396 JIJQMSCESNKNJT-CQSZACIVSA-N 440.594 4.772 0 1 IJAF CCN1C(=O)C[C@@H](c2nc3c(C)c(Br)cnc3[nH]2)[C@@H]1c1ccccc1Cl 587062489 WFCISPFSJUCUSP-PXAZEXFGSA-N 433.737 4.759 0 1 IJAF COC(=O)c1ccc2nc(-c3sc(-c4ccc(OC(F)(F)F)cc4)nc3C)[nH]c2n1 587122865 ZZKMVCRVOYYCQP-UHFFFAOYSA-N 434.399 4.742 0 1 IJAF Clc1cc(Br)cc2nc(-c3cncc(I)c3)[nH]c12 587184251 GWTUTUOTSORJHP-UHFFFAOYSA-N 434.462 4.645 0 1 IJAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(C(F)(F)F)cnc3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587239107 HYCQHJDLVYHMCR-VQZRKKFQSA-N 440.466 4.532 0 1 IJAF O=C(c1cc(C(F)(F)F)ccc1Cl)c1c(CO)oc2cc(Br)cnc12 587276657 PTSDGTHFKSWZQX-UHFFFAOYSA-N 434.595 4.986 0 1 IJAF COc1cc2c3c(c1)O[C@](C)(c1cc(Br)cc(Br)c1)[C@@H](C2)C3=O 587417512 LHZFCKSNXAQGRA-KBXCAEBGSA-N 438.115 4.883 0 1 IJAF COc1cc2c3c(c1)O[C@@](C)(c1cccc(OCc4cn5ccccc5n4)c1)[C@@H](C2)C3=O 587437285 XDXXWBFHUXLMNM-LVXARBLLSA-N 426.472 4.585 0 1 IJAF CCN(CC)CCOc1ccccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587574278 WSMMCLFHWVBZFG-OZXSUGGESA-N 433.504 4.816 0 1 IJAF COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(Br)c1 587676069 FBUCGOIFXCANGW-XLFHBGCDSA-N 429.127 4.983 0 1 IJAF COc1cc(Br)ccc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587677163 GZQSZSBFXSWTSN-XYZCENFISA-N 429.127 4.983 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccn2[C@@H](C(=O)O)c2ccccc2)N1 587752727 FIFCVJYRLXCWMO-HBUDHLSFSA-N 443.316 4.687 0 1 IJAF Cc1ccc(-n2nnc([C@@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)c2C)cc1 587755598 BBCAKEWGTXDGFK-ASSNKEHSSA-N 429.337 4.583 0 1 IJAF Cc1c(C(=O)O)[nH]c2c1[C@@]1(CC(C)(C)C2)N[C@H](C)Cc2ccc(F)c(Br)c21 587789867 GDMPHWCMKZVHTC-LADRHHBVSA-N 435.337 4.673 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(N3CCSCC3)s2)N1 587847180 JPONFGMPFDISPC-ADLMAVQZSA-N 427.408 4.827 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)C1CCN(c2ncccn2)CC1 587860222 RLRUYGINECCVSG-UHFFFAOYSA-N 446.338 4.602 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H]1CCCN1C(=O)OC(C)(C)C 587863573 NPEBVYWVYXPYRH-MRXNPFEDSA-N 439.434 4.617 0 1 IJAF CNC(=O)CNc1cc(-c2cc(N[C@@H]3CCCc4ccccc43)nc(C)n2)ccc1Cl 653747942 HJVZINMOPJAOMB-HXUWFJFHSA-N 435.959 4.753 0 1 IJAF N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cc3ccccc3n2C(=O)OCc2ccccc2)cc1 653758349 VLAPFESAHIUASX-FCHUYYIVSA-N 425.488 4.893 0 1 IJAF COc1ccc(C(=O)Nc2cccc([C@H]3c4c(ccc(OC)c4OC)C[C@H](C)N3C)c2)cc1 962558105 ANYIHWGLXIGQMI-GKVSMKOHSA-N 446.547 4.931 0 1 IJAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@H](c2ccc(O)c(C(F)(F)F)c2)N1 963190768 WULLFGCORLNCNF-DZGCQCFKSA-N 439.739 4.772 0 1 IJAF Cc1cncc(C(=O)Nc2cccc([C@H](C)N3CCC(C(=O)NC4CCCCC4)CC3)c2)c1 1772617588 CAUUQRYFNVYXEI-FQEVSTJZSA-N 448.611 4.864 0 1 IJAF CS(=O)(=O)c1ccc(Nc2nccc(-c3ccc(Oc4ccccc4N)cc3)n2)cc1 1772631169 IORGYFRRDJTHBE-UHFFFAOYSA-N 432.505 4.665 0 1 IJAF CCc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1Cl 1857575180 DRRONPWFEYCYOF-UHFFFAOYSA-N 439.987 4.981 0 1 IJAF COc1cc(OC)c(-c2cn3ccc(N4CCN(C5CCCC5)CC4)cc3n2)cc1Cl 1857618373 STUZNICNBNDSAK-UHFFFAOYSA-N 440.975 4.737 0 1 IJAF COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(Cc3ccccc3Cl)[C@H]21 169304608 VFBMNFZWBNVGMX-QFIPXVFZSA-N 434.879 4.672 0 3 IJAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@H](C)c2ccc(F)cc2)c(OC)c1 4295794 WTHQVDOFQSJSSZ-OYMMJLNRSA-N 448.494 4.812 0 1 IJAF CCOC(=O)C1CCN(C(=O)c2ccc3c(c2)sc2nc(-c4ccc(C)cc4)cn23)CC1 8588611 RZMRILKCLLRNJP-UHFFFAOYSA-N 447.560 4.940 0 1 IJAF COc1ncccc1NC(=O)c1cccnc1[S@](=O)C(c1ccccc1)c1ccccc1 13605269 BIMOSZQXBVWQPL-YTTGMZPUSA-N 443.528 4.635 0 1 IJAF O=C(c1ccc(Cl)cc1Cl)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl 26004569 XWAQURAHRVQMFT-KRWDZBQOSA-N 431.106 4.662 0 1 IJAF Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N(Cc2ccccc2)CC2CC2)cc1 26728875 QAJBJJDRPHBOMU-UHFFFAOYSA-N 434.561 4.848 0 1 IJAF CCCC(=O)OCc1ccc2oc(=O)c(C(=O)Oc3cccc(Br)c3)cc2c1 40380786 XFXPJRXXRYXNMT-UHFFFAOYSA-N 445.265 4.618 0 1 IJAF C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 45245453 QPKLPSPOUSTGLV-RBUKOAKNSA-N 441.539 4.560 0 1 IJAF Cc1cc(Cl)ccc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12 73168225 TUXWNBBOYVMMRJ-AATRIKPKSA-N 448.958 4.669 0 1 IJAF Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)c12 73276965 DFFVLCZIIWJVNO-UHFFFAOYSA-N 428.496 4.716 0 1 IJAF COCCCNC(=O)c1cnc(NCCc2ccc(Cl)cc2)nc1-c1cccc(C)c1 82145257 HLYFXGHUTQPUFX-UHFFFAOYSA-N 438.959 4.526 0 1 IJAF Clc1ccc(CNc2ncnc3c2nc(-c2cccnc2)n3CCc2ccccn2)cc1 82184960 CHPXVQODPZXIGS-UHFFFAOYSA-N 441.926 4.792 0 1 IJAF Clc1ccc(-n2c(-c3ccccc3Cl)nc3c(NC4CCNCC4)ncnc32)cc1 95576529 BLBRTPMJKGVECZ-UHFFFAOYSA-N 439.350 4.953 0 1 IJAF COc1cc2c(cc1OC)C(=O)[C@H](CC1CCN(C(=S)Nc3ccc(C)cc3)CC1)C2 103277300 CECDOMGYOWKXDW-LJQANCHMSA-N 438.593 4.866 0 1 IJAF CCCC1([C@H](O)c2cccc([C@H]3[C@H](O)CC(=O)[C@@H]3C/C=C\CCCC(=O)O)c2)CCC1 137008799 SCBQUKWWTNGHNE-LPIIKKPWSA-N 428.569 4.925 0 1 IJAF CCC[C@H](Nc1cncc(-c2ccc(NC(=O)NCC)c(OC)c2)n1)c1cnccc1C 138390125 KJRZFYFCFSLAPF-IBGZPJMESA-N 434.544 4.950 0 1 IJAF CCS(=O)(=O)Nc1ccc2c(c1)[C@H](NC(=O)Nc1ccc(Cl)cc1)CC(C)(C)O2 169340030 HEGFHTGVJKGWMN-QGZVFWFLSA-N 437.949 4.526 0 1 IJAF O=S(=O)(Nc1ccncn1)c1ccc2c(-c3ccc(C(F)(F)F)cc3)nccc2c1 206093400 QSIWXAXJLRCHAC-UHFFFAOYSA-N 430.411 4.511 0 1 IJAF Cc1cc(OCc2cncc(-c3ccc4c(c3)CCC(=O)N4C)c2)nc(C(F)(F)F)c1 221364358 WVNUMDASPFGBMK-UHFFFAOYSA-N 427.426 4.959 0 1 IJAF Nc1ccnc(Oc2cc(C(F)(F)F)ccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)n1 224810831 BLTQAAUICQEMRU-UHFFFAOYSA-N 442.376 4.715 0 1 IJAF CC(C)c1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 299885063 UXBKWIBBZLDUTN-OBDYRVMHSA-N 442.559 4.622 0 1 IJAF C[C@H]1c2nnc(-c3ccc(F)cc3)n2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl 473101983 LFIVNQALZJXDAJ-NSHDSACASA-N 438.812 4.973 0 1 IJAF O=c1ccc2cc(-c3nc4c(Br)cc(OC(F)(F)F)cc4[nH]3)ccc2o1 586919085 ZKIHTNWGBPQUQI-UHFFFAOYSA-N 425.160 4.997 0 1 IJAF COc1cc2nc(-c3ccc(C(F)(F)F)cc3I)[nH]c2cc1OC 587178527 DLQPTWSYQUJXOB-UHFFFAOYSA-N 448.182 4.871 0 1 IJAF COc1ccc(-c2nc3ccc(F)c(Br)c3[nH]2)c(I)c1 587180394 PRERNMWDQQIHFK-UHFFFAOYSA-N 447.045 4.745 0 1 IJAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2ccnc(Cl)c2[nH]1 587222753 ZUNZTAKYBXKLEL-MRXNPFEDSA-N 444.919 4.701 0 1 IJAF CCOC(=O)c1[nH]c2ccc(Br)cc2c1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587374042 WRIGPIQUBWUCEP-KRWDZBQOSA-N 443.297 4.704 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1cccc(N4CCN(Cc5ccccc5)CC4)c1)[C@@H](C2)C3=O 587441474 FWEWYVQOFSGDFO-RBJSKKJNSA-N 440.543 4.506 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1c(OC)cc(OCc4ccccc4)cc1OC)[C@@H](C2)C3=O 587444682 SYBWBLPMXFKVBV-AFMDSPMNSA-N 432.472 4.780 0 1 IJAF COc1cc2c3c(c1)O[C@@](C)(COc1ccc4c5c(c(=O)oc4c1C)CCCC5)[C@@H](C2)C3=O 587454595 UTFYRRZMXSDQAP-DCFHFQCYSA-N 446.499 4.574 0 1 IJAF COc1ccc(C(=O)CC[C@]2(CCC(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587523426 IVSQYZHCSZQYQQ-SANMLTNESA-N 436.504 4.806 0 1 IJAF CN(C)c1cc(Br)ccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587542985 ZQVOEEYUAUXJIK-KNQAVFIVSA-N 440.293 4.924 0 1 IJAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1CN1CCCC1 587592672 IKNVLQDDAZHQHY-BVAGGSTKSA-N 431.488 4.700 0 1 IJAF CCOC(=O)C(=O)c1c(-c2cccc(Cl)c2)[nH]c2c1c(Br)cc1n[nH]cc12 587622169 ZLTXVBOOZMNBPA-UHFFFAOYSA-N 446.688 4.873 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCOc3ccc(Br)cc32)N1 587679917 GBGKKLNRRXKSPH-MLCYQJTMSA-N 441.138 4.911 0 1 IJAF CCN(C)C(=O)Oc1cccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587740832 KRPZXXZZKIBNIU-ZSEKCTLFSA-N 435.337 4.836 0 1 IJAF CC(C)(C)c1ccc(-c2cc(O)n(-c3cc(C(=O)O)ncc3Br)c2O)cc1 587939374 CJYBRWPEAWBAME-UHFFFAOYSA-N 431.286 4.709 0 1 IJAF O=C1Nc2cc(CN3c4ccccc4COc4cc(F)ccc43)ccc2C12CCNCC2 653719072 HYBJADXXVMIAFC-UHFFFAOYSA-N 429.495 4.630 0 1 IJAF O=C(O)C[C@H](Nc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)c1cccc(F)c1 1857551911 VZOGCCZCPQTNOO-QHCPKHFHSA-N 435.499 4.828 0 1 IJAF O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1c1cccc2ccccc12 1857570097 VYKBIVPSHFCDCK-UHFFFAOYSA-N 446.510 4.649 0 1 IJAF CCCc1ccc(-c2cn(CCn3c(=N)sc4cc(OC(F)(F)F)ccc43)nn2)cc1 1857748423 UWCZHXCTTTXBQL-UHFFFAOYSA-N 447.486 4.992 0 1 IJAF CC(C)n1cnc2c(N(C)c3ccccc3)nc(N(CCN(C)C)Cc3ccccc3)nc21 13682606 NODXLMGAZSOUEJ-UHFFFAOYSA-N 443.599 4.743 0 3 IJAF COc1cccc(CNc2nc3cc(-c4cccc(Cl)c4)sc3c(=O)n2C)c1OC 61927097 VUONLWHWSZDJEK-UHFFFAOYSA-N 441.940 4.945 0 3 IJAF Cc1cc(=O)n(Cc2ccc(Br)cc2F)c2c1c(C)nn2-c1ccccc1 8605790 VGVQTDXPZNKTHH-UHFFFAOYSA-N 426.289 4.754 0 1 IJAF CCc1nc2c(C)cc(C)nc2n1Cc1cc(Br)c(O)c(Br)c1 26188495 FJHNYMJZVBIXJG-UHFFFAOYSA-N 439.151 4.889 0 1 IJAF O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2sccc2c1-c1ccc(F)cc1 28755096 OYHGPTAHWDGWQP-NXVGNOFTSA-N 427.497 4.580 0 1 IJAF CNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3-c2c(Cl)cccc2Cl)c1 29050540 WUQUWUKZXXGZTD-UHFFFAOYSA-N 427.295 4.534 0 1 IJAF Cc1c(C)c2c(c(C)c1O)[C@H](COc1ccc(/C=C3\SC(=O)NC3=O)cc1)C(C)(C)O2 29561869 ABOSCAPUJPXDMK-PGLQMZEQSA-N 439.533 4.975 0 1 IJAF C[C@H]1CN=C(C(=O)[C@H](C)[C@H]2CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C1 34207182 GUZJOYUPXPLIPY-NNHDUZACSA-N 427.629 4.871 0 1 IJAF C=CCN(C)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(-c4cccnc4)nc3[C@H](C)[C@H]2[C@@H]1O 34864121 IIAUCUILGPRUPX-ZSKKCRRRSA-N 439.625 4.539 0 1 IJAF biogenic Cc1cccc(CNc2nc(C)cc(N[C@@H](CC(C)C)C(=O)NCc3cccc(F)c3)n2)c1 45193239 CDNLCKKZIZPJDF-QHCPKHFHSA-N 449.574 4.988 0 1 IJAF COc1cc2ncnc(N3CCC[C@@H](c4ccccc4)C3)c2cc1OCc1cccnc1 72113508 DIIPOKFHWRIHNM-OAQYLSRUSA-N 426.520 4.996 0 1 IJAF CN(C)CCOc1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2C2=CCCC2)cc1 84687970 UGWUZQMVZBEBRJ-NRFANRHFSA-N 447.583 4.724 0 1 IJAF COc1cc2nncc(-c3cnc(N4CCC(C(C)(C)O)CC4)c(C)c3)c2cc1OC1CC1 95573148 WPHQVDLMASUUIZ-UHFFFAOYSA-N 448.567 4.537 0 1 IJAF CN(C)CCCN(Cc1ccccc1)c1ccc(C(=O)N2CCc3ccc(O)cc3C2)cc1 103301000 GMOPUOOTIJZUAH-UHFFFAOYSA-N 443.591 4.549 0 1 IJAF O=C1[C@H]([C@H](O)c2ccc3c(c2)OC[C@@H](c2ccccc2)O3)CCCN1Cc1ccccc1 169314425 HASCJCBYUFDHNV-UCGXPXSYSA-N 429.516 4.671 0 1 IJAF Cc1cccc(C(=O)Nc2cc(-c3cccc4c3OCC4)ccc2N2CCN(C)CC2)c1 263620415 FHTKUBTUJFUAAZ-UHFFFAOYSA-N 427.548 4.601 0 1 IJAF in-vitro O=C1[C@H]2CC=C[C@H]1C[C@@H](c1nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]1)C2 586885704 NLNUVFGDGLSZQH-SOUVJXGZSA-N 441.940 4.656 0 1 IJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cccc4c3OCC4(C)C)[nH]c2c1 586912503 UWMGDPLJEBDREX-UHFFFAOYSA-N 449.532 4.709 0 1 IJAF COc1cc(/C=C\c2nc3c(F)cnc(Br)c3[nH]2)ccc1Br 586975952 HHSZCKWISRLTRK-HYXAFXHYSA-N 427.071 4.801 0 1 IJAF CN(C)CCOc1ccc2nc(Cc3csc4nc(-c5ccc(F)cc5)cn34)[nH]c2c1 587165685 AMKWHCKDTRXARJ-UHFFFAOYSA-N 435.528 4.609 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(C)nn(-c3ccc(Br)cc3)c1C)O2 587372592 PYALDYPLOFDREO-IBGZPJMESA-N 426.314 4.849 0 1 IJAF CC[C@@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587584554 YGINHGBGVONPTC-YNSGVOSJSA-N 439.508 4.902 0 1 IJAF COC(=O)[C@@]1(/C=C/c2cccc(Cl)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587696186 DHOAYPRBSIOMIJ-JWUJALBPSA-N 438.724 4.858 0 1 IJAF COC(=O)CC[C@@]1(c2ccc(Cl)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587698786 JIVVGXQTZPRMCU-ODXCJYRJSA-N 440.740 4.973 0 1 IJAF CC(=O)[C@]1(c2cccc(C(F)(F)F)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587709678 CBWRMNJIZAQQRZ-MLCYQJTMSA-N 430.239 4.974 0 1 IJAF COc1ccc([C@]2(C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587710916 VIXXNZJZBZRCSO-MGNBDDOMSA-N 448.254 4.946 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(F)cc2)(c2cc(C=O)n(C)c2)N1 587734039 MODWCKMZZQEAMP-DMZKTXOQSA-N 445.307 4.704 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2N(C)C2CCN(C)CC2)N1 587770270 SCXYEMFYLHXAEZ-IQMFZBJNSA-N 446.408 4.742 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCN(CCOCc3ccccc3)CC2)N1 587772221 YVFVCHBBWLWBIO-QGZVFWFLSA-N 447.392 4.630 0 1 IJAF CC1=C2c3c(C)ccc4ccc(C)c(c34)[C@]2(O)[C@H](C)[C@]12NCCc1c(C(=O)O)cccc12 963128952 BXPPIBKCIPWGBU-SGNOPVRASA-N 425.528 4.820 0 1 IJAF COc1ccc2c(c1)c([C@@H]1N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc31)cn2C 963184979 UNRRVQJGSIEXNR-IEBWSBKVSA-N 438.833 4.547 0 1 IJAF CCOC(=O)C[C@]1(c2ccc(OCC)c(Cl)c2)NCCc2c(OC)ccc(Cl)c21 963259100 RKDRIVXMKFCNKU-JOCHJYFZSA-N 438.351 4.743 0 1 IJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(C[C@H]1CC[C@@H](C(=O)O)C1)c1ccc(F)cc1 963609775 OJCNZUSMOXOQMD-CMZGEBONSA-N 427.516 4.512 0 1 IJAF O=C1c2ccccc2N[C@H](c2ccccc2F)N1c1ccc(OCCn2ccnc2)cc1 1772623927 GOYQSZDDVHPFEI-DEOSSOPVSA-N 428.467 4.872 0 1 IJAF CC(C)c1nnc(-c2cnn3ccc(N4CCC[C@H]4c4cc(F)ccc4F)nc23)s1 1857607825 DGJJSBRBADAXAU-KRWDZBQOSA-N 426.496 4.991 0 1 IJAF CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356514937 SBSXXCCMIWEPEE-RXBYVOEQSA-N 448.688 4.835 0 1 IJAF CCOc1ccc(-c2onc(-c3ccc(F)cc3)c2C(=O)N[C@@H](CO)[C@@H](C)CC)cc1 773509 FSUBXDMHNCNTKS-YWZLYKJASA-N 426.488 4.683 0 1 IJAF CC[C@@H](C)[C@@H](CO)NC(=O)c1c(-c2ccccc2Cl)noc1-c1ccccc1OC 774725 JSGILRDLLCCJHO-RDTXWAMCSA-N 428.916 4.807 0 1 IJAF O=C(CCCCCN1CCN(c2nc3ccccc3o2)CC1)N[C@@H]1CCCc2ccccc21 13586537 WDQWEYWETMABFZ-HSZRJFAPSA-N 446.595 4.704 0 1 IJAF O=S(=O)(NCCCC[C@@H](CCCO)CCCc1cccnc1)c1ccc(Cl)cc1 13730433 MWWHHLHEKJWLNU-LJQANCHMSA-N 439.021 4.595 0 1 IJAF CN(CCc1ccccc1)C(=O)Cn1cc(C=O)c2cc(OCc3ccccc3)ccc21 13758656 QIDZSYZQYOITCV-UHFFFAOYSA-N 426.516 4.734 0 1 IJAF CCOC(=O)OCC1(N(C(=O)CC)c2ccccc2)CCN(CCc2ccccc2)CC1 28094789 NRJDMTIMIPKSGW-UHFFFAOYSA-N 438.568 4.680 0 1 IJAF COc1ccc2nccc([C@H]3CN(CCCN(C)Cc4cc5ccccc5[nH]4)C(=O)O3)c2c1 28892369 AEAOMQAWGDKZCV-RUZDIDTESA-N 444.535 4.740 0 1 IJAF C[C@H]1C[C@@H](c2c[nH]c3cc(F)ccc23)CCN1CC[C@H]1OCCc2cc(C(N)=O)ccc21 36237955 ZEJSMIRALRRUAZ-XOWTYJCDSA-N 435.543 4.678 0 1 IJAF CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)[C@@H](c1cc(O)c(O)cc1O)CO2 38940876 LHEVHCWRXRUABI-QGZVFWFLSA-N 440.492 4.591 0 1 IJAF biogenic CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2cccc(C)c2)C1 45320419 XQFSXHZCPXWBLA-NTKDMRAZSA-N 442.563 4.817 0 1 IJAF CCCc1ccc([C@H](CC(=O)O)Cc2nc3cc(I)ccc3[nH]2)cc1 72118412 BNVUPYDSFDQAMG-HNNXBMFYSA-N 448.304 4.921 0 1 IJAF Cc1onc(-c2c(Cl)cccc2Cl)c1CC(=O)NCc1ccc(OC(C)C)nc1 72173253 OTVBTSKBMHVGBT-UHFFFAOYSA-N 434.323 4.998 0 1 IJAF Fc1ccc(CNc2ncnc3c2nc(-c2cccs2)n3CCN2CCCCC2)cc1 82185771 KTUVWQRHZNKVFB-UHFFFAOYSA-N 436.560 4.792 0 1 IJAF Cc1cc(C(=O)Nc2ccc(Nc3ncnc4[nH]cnc34)c(F)c2)ccc1Br 95604660 QXULBBKQGRLUOL-UHFFFAOYSA-N 441.264 4.559 0 1 IJAF COc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)OC[C@H]2CCCO2)cc1 104083820 ZCFSMGZZNOHPEM-XMSQKQJNSA-N 425.525 4.862 0 1 IJAF COc1cccc(OC)c1[C@@H]1CC(F)(F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 167308623 PLXRFUMPYLQAFR-AWEZNQCLSA-N 431.357 4.711 0 1 IJAF C/C1=C/CC/C(C)=C/[C@H]2OC(=O)[C@@H](CN3CCN(C/C=C/c4ccccc4)CC3)[C@@H]2CC1 169364379 NGGNAVDCLZLCMJ-XZONJBTISA-N 434.624 4.942 0 1 IJAF CC(C)c1c(CC[P@@](=O)(O)CC(=O)CC(=O)O)n(-c2ccc(F)cc2)c2ccccc12 169728570 XQPDQLICGNRIPF-UHFFFAOYSA-N 445.427 4.750 0 1 IJAF CCCS(=O)(=O)N(C)CCCc1ccc2c(c1)[C@H](Cc1ccccc1Cl)[C@H](N)CC2 202731472 GCBMTKJZLOMCQF-LADGPHEKSA-N 449.060 4.544 0 1 IJAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3cccc(OCc4ccncc4)c3)oc2c1 204175953 LGJDEGREHXJYDN-QGZVFWFLSA-N 426.476 4.719 0 1 IJAF CCCc1nc(-n2nc(Cc3ccccc3F)c3ccccc32)nc2c1C(C)(C)C(=O)N2 223808137 YSFPRKWYBHJEAB-UHFFFAOYSA-N 429.499 4.728 0 1 IJAF O=C(O)c1cc(Br)cc2nc([C@@H]3CCCN3C(=O)Nc3ccc(F)cc3)[nH]c12 587167163 OFVJADZVIPLQOA-HNNXBMFYSA-N 447.264 4.532 0 1 IJAF O=C1c2ccccc2[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccncc21 587349090 TWWCMGLTXKWNEW-SQHAQQRYSA-N 437.426 4.773 0 1 IJAF CCS(=O)(=O)c1ccc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)c(Cl)c1Cl 587410040 PLVKGWIXKHPULM-LJQANCHMSA-N 428.337 4.558 0 1 IJAF COc1cc2c3c(c1)O[C@@](c1ccc(Br)cc1)(c1ccsc1N)[C@@H](C2)C3=O 587450485 GZCOPLMBUXFPAX-KKSFZXQISA-N 442.334 4.793 0 1 IJAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(Br)cc1O 587538507 FHFBLEUSFFPWOW-RXVVDRJESA-N 443.249 4.572 0 1 IJAF CCOC(=O)C[C@@]1(c2ccccc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587544247 MUMBMQPMTHGDSZ-QPPBQGQZSA-N 438.863 4.856 0 1 IJAF COc1cc2c(c(OC)c1OC)[C@@]1(CCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601038 QAOMOJHKGAGDPS-HFZDXXHNSA-N 448.471 4.611 0 1 IJAF COC(=O)C[C@]1(c2ccccc2Cl)N[C@H](C)Cc2ccc(F)c(Br)c21 587697705 OTOKDPMRLKCMFP-NSPYISDASA-N 426.713 4.583 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1ccc(N)cc12 587747058 OXQMLTYXEAXWCR-SFDCACGMSA-N 437.312 4.541 0 1 IJAF COc1ccc(C=O)c(-c2nc3cc(Br)c(Br)cc3[nH]2)c1OC 587786598 LVAYPIVNIRXPLS-UHFFFAOYSA-N 440.091 4.585 0 1 IJAF CC[C@]1(c2cc3ccc(O)cc3oc2=O)N[C@H](C)Cc2cc(Br)c(F)cc21 587840335 INLXVNWNQAWXRC-FIKIJFGZSA-N 432.289 4.588 0 1 IJAF CCOC(=O)c1nn(C)c2c1C(C)(C)CC[C@@]21c2ccsc2CCN1Cc1ccco1 962706223 LQBVBXYADDXZKJ-XMMPIXPASA-N 439.581 4.625 0 1 IJAF Cc1cc([C@@]2(c3c(Cl)cccc3Cl)NCCc3ccc(C(=O)N(C)C)cc32)ccn1 962919601 BOFPFFHDDMDVBN-XMMPIXPASA-N 440.374 4.836 0 1 IJAF CN(C)C(=O)c1ccc2c(c1)[C@](c1ccc(Br)c(F)c1)(C(C)(C)C)NCC2 962924462 KHCJLCSDODCQBE-JOCHJYFZSA-N 433.365 4.725 0 1 IJAF CCC(=O)N[C@@H](C)c1ccc(CN2CC(=O)c3cc(OC[C@@H]4CC4(F)F)ccc3C2)cc1 1772608656 RASPNMHPNUMAJJ-JXFKEZNVSA-N 442.506 4.506 0 1 IJAF Cc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(F)cc4)nnn3C3CCNCC3)n2)c1 1857560994 REMWDXIRFCSNPZ-UHFFFAOYSA-N 444.514 4.875 0 1 IJAF COc1cc(C(=O)Nc2c(C(=O)c3ccccc3)[nH]c3ccccc23)cc(OC)c1OC 1857581564 IGFZDTOJWMRZKH-UHFFFAOYSA-N 430.460 4.677 0 1 IJAF Cc1cc(C)c2[nH]c(=Nc3cc(S(=O)(=O)NC4CC4)ccc3-c3ccsc3)[nH]c2c1 1911575650 YSMGSTZYRIWGHK-UHFFFAOYSA-N 438.578 4.514 0 1 IJAF C[C@@H](C=C[C@@H](C)C(C)(C)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356658256 MDEALKHTZSTUGC-XOXKSSBSSA-N 448.688 4.691 0 1 IJAF O=C1N[C@@H](Cc2ccccc2)c2nc3ccc(F)cc3c(=O)n2-c2cc3ccccc3cc21 61921354 VICUXKPDBZNBBH-QHCPKHFHSA-N 435.458 4.705 0 3 IJAF COC(=O)c1ccc2nc(-c3ccc(OC)c(OC)c3)c(Cc3ccc(OC)cc3C)n2c1 72139604 GJFIABPWHPWQOW-UHFFFAOYSA-N 446.503 4.713 0 3 IJAF CC(C)Nc1cc(C(F)(F)F)ccc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 13600925 MCQVEOOPWVWIGB-UHFFFAOYSA-N 430.474 4.969 0 1 IJAF Oc1ccc([C@@H]2N=CN[C@@H]2c2ccc(OCCN3CCCCC3)cc2Cl)c(Cl)c1 13607934 JLVDPPIAEWJQPN-FCHUYYIVSA-N 434.367 4.978 0 1 IJAF Cc1cn(-c2cc(Cl)ccc2CCCCCC[C@@H]2C[C@](O)(CC(=O)O)C(=O)O2)cc1C 27108828 IVRNGZCKYAWQTO-YKSBVNFPSA-N 447.959 4.762 0 1 IJAF Cc1ccc(F)c(O[C@H](CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1 28355928 IBLNFIMYVGZAFY-HSZRJFAPSA-N 425.548 4.908 0 1 IJAF CCOCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccnc(Oc2c(F)cccc2F)n1 28523095 GMLZMQQXXWRVGG-UHFFFAOYSA-N 443.381 4.769 0 1 IJAF C=CC(=O)Nc1ccc2c(c1)CNc1c(Nc3cccc(Br)c3)ncnc1O2 28571129 GFAHXMGLSFRQDM-UHFFFAOYSA-N 438.285 4.825 0 1 IJAF O=S(=O)(c1ccc(Cl)s1)N1CCOc2ccc(COCc3ccccc3)cc2C1 33170904 IIWLXHCWWFBQIN-UHFFFAOYSA-N 449.981 4.702 0 1 IJAF OCCCOc1ccc([C@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1 49034446 DVEXRUSVKFNKTJ-AREMUKBSSA-N 432.472 4.686 0 1 IJAF COc1cc(-c2nc3c(NC4CCCCCC4)ncnc3n2C[C@@H]2CCCO2)ccc1O 82187788 UZVOOEMCRVSDCD-SFHVURJKSA-N 437.544 4.521 0 1 IJAF CCCCCNC(=O)[C@H](CCSC)Nc1nc(-c2cc(OC)ccc2OC)cs1 82195466 CKULSKUTKTYEAO-KRWDZBQOSA-N 437.631 4.667 0 1 IJAF CNC(=O)[C@@H](C)N1CC[C@]23CCCC[C@@H]2[C@@H]1Cc1ccc(OCc2cccc(F)c2)cc13 100803199 YMYGEOPFJNSLOI-UBJKNDRWSA-N 436.571 4.598 0 1 IJAF C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3O)C(=O)O 118924837 IPDDUDDXZPWYCG-RSIKEQKTSA-N 448.644 4.683 0 1 IJAF Cc1nn(Cc2ccc([S@](=O)Cc3ccc4ccccc4c3)cc2)c(C)c1CC(=O)O 168958857 MRZNMWXZRAZCMN-HKBQPEDESA-N 432.545 4.636 0 1 IJAF CCOP(=O)(OCC)[C@H](O)c1cccc(Nc2cc(-c3cccc(N)c3)ncn2)c1 169342911 BFPCGNAMLGFTPV-NRFANRHFSA-N 428.429 4.726 0 1 IJAF O=C(NCCCCc1ccccc1)Nc1ccc2ncc(-c3ccc(O)c(F)c3)nc2n1 169704101 NGKJEYVOLSWDQJ-UHFFFAOYSA-N 431.471 4.681 0 1 IJAF COC(=O)c1c(/C=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c(CC=C(C)C)c1O 207970841 BPRDAUZPXPJCHQ-MDZDMXLPSA-N 442.508 4.892 0 1 IJAF CC(=O)CCCCC[C@H](NC(=O)CCN1C[C@H]2CC[C@H]1C2)c1ncc(-c2ccccc2)[nH]1 253761016 SKZJYAADQQZPGE-PMVMPFDFSA-N 436.600 4.648 0 1 IJAF CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C\C(=O)O)n2C2CC2)ccn1 299871422 YMRWBKJYJJXFPZ-LUAWRHEFSA-N 438.484 4.735 0 1 IJAF CC(C)Oc1ccc2nc(-c3sccc3S(=O)(=O)NCc3cccs3)[nH]c2c1 586946390 POVARMMPXFZAIW-UHFFFAOYSA-N 433.580 4.619 0 1 IJAF 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CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3cc(Br)cc(C)c3[nH]2)cc1 587041098 CUXVMYAXGYTGFK-QGZVFWFLSA-N 446.370 4.920 0 1 IJAF COc1cc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)ccc1OCC(=O)O 587098199 VWZIZJKICKCLQX-UHFFFAOYSA-N 425.440 4.894 0 1 IJAF COc1cc(-c2nc3cccc4c3c(c2C)-c2ccccc2C4=O)ccc1OCC(=O)O 587107705 UDKIUXQKASCGLR-UHFFFAOYSA-N 425.440 4.894 0 1 IJAF C[C@H](Oc1cccnc1)[C@@]1(/C=C/N(C)C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332187 CLNRYNXRHNZFOM-CTDFMBQMSA-N 448.494 4.567 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3cc(C(F)(F)F)ccc32)[C@H]1c1ccc(F)cc1 587332441 SHNAPPOUZNAQBM-UGKGYDQZSA-N 443.352 4.757 0 1 IJAF O=C1c2ccc(O)cc2OC2([C@H]3C[C@H]2CN(Cc2ccccc2)C3)[C@H]1c1ccc(F)cc1 587339934 RDCPRJHDNQALFF-RLSLOFABSA-N 429.491 4.781 0 1 IJAF C[C@]1(c2ccc(N3CCC(O)CC3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342282 CYUTZSRJOOAHKI-XNMGPUDCSA-N 447.506 4.767 0 1 IJAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(Br)c1 587541761 VAIFMSSHLNOOGG-WIYYLYMNSA-N 427.250 4.866 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12CCN(CCc1ccc(F)cc1)CC2 587572039 QLEPJTKSSHDBLB-HSZRJFAPSA-N 433.479 4.570 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)N(c1ccccc1)c1ccccc12 587586633 JAMBMCITTKMAOX-YIXXDRMTSA-N 435.435 4.928 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Cl)cc2)(c2ncccn2)N1 587695600 BURSWKZJQVOEKW-YUNKPMOVSA-N 432.724 4.858 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C\N(C)C)(c2cc(F)cc(F)c2)N1 587733649 ROMBTAPJJICHMG-DHGQPJEKSA-N 425.292 4.720 0 1 IJAF CSc1ccc([C@]2(CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587843467 IKOOKOPATAXBFY-YUNKPMOVSA-N 438.362 4.953 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cc(-c2cn(C)nc2C)on1 587860504 VQXLDJZMZOMNEL-UHFFFAOYSA-N 446.294 4.641 0 1 IJAF Cc1ccc(-c2csc3c(=NC[C@@H](N)Cc4ccccc4)nc(-c4ccncc4)[nH]c23)o1 653672875 QBNGELZZJYGSBU-IBGZPJMESA-N 441.560 4.726 0 1 IJAF O=C(O)C1=NN(c2ccc(Cl)cc2)C=C[C@@]12c1ccsc1CCN2Cc1ccco1 962711100 SXKPMNCDUVZEBW-JOCHJYFZSA-N 439.924 4.723 0 1 IJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@](c2cccc(N)c2)(c2ccc(OC)c(OC)c2)N1 962950377 MSUDXENOKWRUAT-DCFHFQCYSA-N 427.548 4.984 0 1 IJAF CC(C)(C)[C@]1(Cc2cccnc2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963188997 UZKLBQNTWSIJHS-FOIQADDNSA-N 426.866 4.837 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(c1ccc(C)c(C)c1)c1ccccc1C(=O)O 963614166 WNVMBAIEADRVDG-XRHLQHRESA-N 431.532 4.845 0 1 IJAF N[C@@H]1Cc2c(Cl)cccc2[C@@]12NCCc1c2[nH]c2ccc(OCc3ccccc3)cc12 963819921 YVXGGJMVWNXRNU-AOYPEHQESA-N 429.951 4.673 0 1 IJAF COc1cc(N(Cc2c(C)ccc3ccccc23)CC2CC2)cnc1C(=O)[C@@H]1C[C@H]1C(=O)O 1772630434 RUFFZQRRKWBZFI-FGZHOGPDSA-N 444.531 4.872 0 1 IJAF COc1ccccc1[C@H]1C2=C(Oc3ccc(C[C@H](N)CO)cc31)c1ccccc1OC2(C)C 1857641368 AFKMAROYLSHHMV-AVRWGWEMSA-N 443.543 4.664 0 1 IJAF COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2ccccc2)=N[C@@H]1c1ccccc1 66156740 WELLNFPFJGPCRA-RUZDIDTESA-N 425.532 4.836 0 1 IJAF COc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)OC[C@@H]2CCCO2)cc1 104083807 ZCFSMGZZNOHPEM-AVRDEDQJSA-N 425.525 4.862 0 1 IJAF CC[C@H](C)n1c2cnccc2c2cnc(Nc3ccc(N4CCC(N(C)C)CC4)cn3)nc21 169706776 YSCUOTRUOCDMGM-KRWDZBQOSA-N 444.587 4.620 0 1 IJAF CC[C@@H]1c2ncn(-c3cnccn3)c2C=CN1C(=O)c1cccc(C(F)(F)F)c1Cl 226020138 AWMASUQDMYQRLR-CQSZACIVSA-N 433.821 4.912 0 1 IJAF CCc1cccc([C@@H](C)CC)c1N=c1cc2n(c(=O)n1C)CCc1cc(OC)c(OC)cc1-2 253669664 GYPJCTMOLPJZGD-KRWDZBQOSA-N 447.579 4.735 0 1 IJAF O=[S@](CCCc1nc2c(Cl)c(Cl)cnc2[nH]1)c1ccc(Br)cc1 586958739 HZGOHIMHTGQJNK-HSZRJFAPSA-N 433.158 4.768 0 1 IJAF Cc1nn(Cc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c(C)c1Br 586983762 BYJCGGVUCAHULM-UHFFFAOYSA-N 434.293 4.776 0 1 IJAF CC(C)(C)OC(=O)Nc1cnc(-c2nc3ncc(Br)c(Cl)c3[nH]2)s1 587023416 PLAIRAJYMFNVIV-UHFFFAOYSA-N 430.715 4.844 0 1 IJAF COc1cc(/C=C\c2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc(Cl)c1OCC(C)C 587047042 SDAFGFOGQJZKIZ-DAXSKMNVSA-N 436.917 4.677 0 1 IJAF CSc1ccc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2c1 587109499 WHLXZSSWRIZXIZ-MRXNPFEDSA-N 441.500 4.829 0 1 IJAF C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4c(Cl)c(Br)cnc4[nH]3)cc2N1 587127283 VIXZDVXDXCZCAZ-YLWLKBPMSA-N 435.635 4.545 0 1 IJAF O=C(CCc1ccccc1Br)c1c(CO)oc2cc(Br)cnc12 587274467 WIGKNISREXYFBW-UHFFFAOYSA-N 439.103 4.661 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(N3CCOCC3)c(Br)c1)CC2=O 587455879 HEEFHDAAQZFMAG-OAQYLSRUSA-N 446.341 4.650 0 1 IJAF C[C@]1(c2cn(Cc3ccc(Cl)cc3)nn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587544431 DPEFUZXTLOFJDQ-ZJSXRUAMSA-N 447.878 4.562 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1cccnc1)c1ccc(F)cc1F 587569307 PWLMBZNSKHWWIB-DHLKQENFSA-N 431.394 4.971 0 1 IJAF Cc1sc([C@]2(CN)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)nc1-c1ccccc1 587613702 PTFSMJXAXCKXDF-NBGIEHNGSA-N 444.512 4.640 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Br)cc3[nH]ncc23)N1 587686118 SJFMCQLVWSPMCL-RBHXEPJQSA-N 439.126 4.851 0 1 IJAF COCCn1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(OC)ccc21 587754930 FOHIFNKVZFHLRK-MCMMXHMISA-N 447.348 4.822 0 1 IJAF COC(=O)c1ccccc1-n1cccc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587754989 NMTGVJBZOWYWRW-ASSNKEHSSA-N 443.316 4.789 0 1 IJAF CC1=C[C@@]2(CC(=O)N1Cc1ccccc1)N[C@H](C)Cc1cc(Br)c(F)cc12 587762430 YSNNTWLUBYFEOT-PEBXRYMYSA-N 429.333 4.654 0 1 IJAF COc1ccccc1-c1nn(C)cc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587766227 UYNVADGNKAOGBY-FKIZINRSSA-N 430.321 4.621 0 1 IJAF COc1ccccc1-c1nn(C)cc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587766233 UYNVADGNKAOGBY-ODXCJYRJSA-N 430.321 4.621 0 1 IJAF O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(CC[C@H]4CCCO4)s3)cc2)CC1 653790050 AHWBNINJOXOSEY-GPMSIDNRSA-N 443.569 4.651 0 1 IJAF Fc1cncc(Br)c1[C@H]1NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962960496 UWTOVVLZJHHVNT-KRWDZBQOSA-N 445.254 4.743 0 1 IJAF Fc1cc(F)cc(-c2nc(CN3CCN(c4ccnc5cc(Cl)ccc45)CC3)no2)c1 1857574308 DXNBYVVFYAFXBA-UHFFFAOYSA-N 441.869 4.539 0 1 IJAF C[C@@H]1[C@H](O)C(=O)C[C@@H]2[C@@H]1CC[C@@H]1[C@]2(C)CC[C@]2(C)[C@@H]3C[C@H](CO)C(=O)C[C@]3(C)CC[C@]12C 2356330281 QFRHXAPFXABQIB-SGIPDETISA-N 444.656 4.799 0 1 IJAF Clc1c(Br)[nH]c2c(Br)c(I)ccc12 2356827678 IOHXBIPTHXHDSZ-UHFFFAOYSA-N 435.284 4.951 0 1 IJAF NC(=O)N(O)Cc1ccc(OCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1 600941 VZVXPCJKZMJSDV-UHFFFAOYSA-N 437.443 4.720 0 1 IJAF CCCCCCC1=NO[C@H](c2ccc(Cl)cc2F)[C@H]1C(=O)NCCN(CC)CC 4213585 RVEDSDYNTMIEKF-LEWJYISDSA-N 425.976 4.951 0 1 IJAF CCCCCCC1=NO[C@H](c2ccoc2)[C@@H]1C(=O)NCCc1cc(OC)ccc1OC 4274547 FTNKKCKYAMBLPC-DHIUTWEWSA-N 428.529 4.670 0 1 IJAF O=C(O)c1ccccc1NC(=O)[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)O 26506668 CEDSQQIFSPOFDF-NHCUHLMSSA-N 431.488 4.516 0 1 IJAF Cc1cccc(NC(=O)N[C@H](CC(C)C)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1 26818473 MKSXYEGXLQLQEF-HSZRJFAPSA-N 435.568 4.653 0 1 IJAF CC(=O)OC[C@H]1C[C@H]2CCCC[C@@H]2[C@@H](/C=C/[C@H]2CCC[C@H](C)N2C)[C@H]1[C@H](C)OC(C)=O 27728014 BSVCBQHCZRIFBJ-GQNHTAFJSA-N 433.633 4.989 0 1 IJAF CC(C)N(CCN(C(=O)N(C)C)c1cc(C(F)(F)F)cc(C(F)(F)F)n1)C(C)C 29400896 ZNGVGDMVVDMIJK-UHFFFAOYSA-N 428.421 4.726 0 1 IJAF Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OC[C@@H](O)CN 36478065 CGCHAJLAELEKCS-IBGZPJMESA-N 429.626 4.702 0 1 IJAF CC(C)Oc1ccc([C@@H](c2cccnc2)N2CCC(NC(=O)c3ccccc3)CC2)cc1 72102492 DWTLQSKVWZWBGL-SANMLTNESA-N 429.564 4.853 0 1 IJAF COc1cc2nc(NCCCCCO)nc(NCCc3ccc(Cl)cc3)c2cc1OC 82127938 RHCIRVZRLIZMJV-UHFFFAOYSA-N 444.963 4.530 0 1 IJAF COc1cc(-c2nc(N3CCCCC3)ncc2-c2nc(C)c(C)s2)cc(OC)c1OC 82167068 LJDIPXVDELHXBG-UHFFFAOYSA-N 440.569 4.900 0 1 IJAF COc1ccccc1[C@H]1c2c(C(F)(F)F)n[nH]c2C(=O)N1c1ccc(-c2ccon2)cc1 96177156 CRHARBBGOHVXEO-IBGZPJMESA-N 440.381 4.842 0 1 IJAF CN(CCCCc1ccccc1)C(=O)n1nnnc1Cc1ccc(-c2ccccc2)cc1 96258192 SGPVVHIANGEMSB-UHFFFAOYSA-N 425.536 4.854 0 1 IJAF C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OC)cc3OC)ncc2Cl)c1 147747285 UVQSPGYTMSYCFZ-UHFFFAOYSA-N 426.860 4.808 0 1 IJAF CSc1cccc(-n2c(O)cn(C3CCN(CC4=CC[C@H]5C[C@@H]4C5(C)C)CC3)c2=O)c1 169720354 LLJNBXZHFWCRSX-AVRDEDQJSA-N 439.625 4.696 0 1 IJAF COc1cc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)ccc1C(=O)Nc1cccc2cccnc12 169722000 DHMQKZTXSMGIKD-IYBDPMFKSA-N 439.471 4.838 0 1 IJAF CC1CCN(c2c(S(=O)(=O)c3ccc(C#N)cc3)cnc3cc(Cl)ccc23)CC1 201538134 MSZTVNYZJJHBSA-UHFFFAOYSA-N 425.941 4.829 0 1 IJAF Cc1cccc([C@](O)(c2cc(-c3c(C)noc3C)cc3[nH]c(C4CC4)nc23)[C@H]2CCCO2)n1 219392191 GBTIYPSXKAVJCF-ATIYNZHBSA-N 444.535 4.830 0 1 IJAF Cn1cc(-c2ncc(-c3nc4cc(OC(F)(F)F)cc(Br)c4[nH]3)s2)cn1 587020964 DWIHHKINMMAXSA-UHFFFAOYSA-N 444.236 4.748 0 1 IJAF COC(=O)c1ccc(Oc2ccc3nc([C@H]4CSCN4C(=O)C(C)(C)C)[nH]c3c2)cc1 587043699 UMHFQQBJEBCZFZ-LJQANCHMSA-N 439.537 4.762 0 1 IJAF CCOC(=O)c1cnn(-c2ccc(-c3nc4c(F)cc(F)cc4[nH]3)cc2)c1C(F)(F)F 587115517 YJROEHNFULESPZ-UHFFFAOYSA-N 436.340 4.889 0 1 IJAF CCn1cc(Br)c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)n1 587322021 FTPIABKYBVUDJK-GHTZIAJQSA-N 445.288 4.785 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3cc(F)cc(Cl)c32)[C@@H]1c1ccc(F)cc1 587333501 KOGFXFLMYNWVAI-GCJKJVERSA-N 427.790 4.530 0 1 IJAF COC(=O)c1ccc(OCCOc2ccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2)cc1 587401366 WHQHOOWROBSPLM-XMMPIXPASA-N 447.487 4.528 0 1 IJAF CCCc1c(O)ccc2c1OC1(CC2=O)C[C@H]2CN(C(=O)OCc3ccccc3)C[C@@H]2C1 587486813 LRINRSFELVOOQF-OALUTQOASA-N 435.520 4.727 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cnc(Br)cc1Cl 587549729 XNTXDHMNQQBQMG-QFBILLFUSA-N 432.657 4.906 0 1 IJAF CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587581136 GIFRFIBNOVQIIV-KHCICDEESA-N 425.481 4.512 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(C2CCN(C(=O)OC(C)(C)C)CC2)N1 587772355 ZZTSGCILQWKFCT-ZSEKCTLFSA-N 441.385 4.985 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@@H](C)Oc1ccc(F)cc1F 587861312 RTAOWRYEQFMELC-LLVKDONJSA-N 426.341 4.963 0 1 IJAF CC(=O)Nc1nc2c(s1)[C@]1(CC(C)(C)C2)NC2(CC2)Cc2ccc(Br)cc21 961616921 SDNYLPQTSWFOEV-OAQYLSRUSA-N 446.414 4.758 0 1 IJAF Cc1ccnc([C@@]2(c3cccc(F)c3)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1 962701624 GWWUMXHTKLJCOB-KNQAVFIVSA-N 448.391 4.578 0 1 IJAF O=C(OCc1ccccc1)N1C=C[C@@]2(CC1)c1cccc(F)c1CCN2[C@H]1CCSC1 962712207 QNWYGRSOEUYIPJ-NBGIEHNGSA-N 438.568 4.941 0 1 IJAF CN(C(=O)OC[C@H]1CC[C@H](COCC(=O)O)CC1)C(c1ccccc1)c1ccccc1 1772635932 NMRWACVMBRGLPH-MXVIHJGJSA-N 425.525 4.752 0 1 IJAF COc1cc(C(=O)Nc2c(C(=O)c3ccc(C)cc3)[nH]c3ccccc23)cc(OC)c1OC 1857609452 PWENAMNJKGJUDS-UHFFFAOYSA-N 444.487 4.985 0 1 IJAF COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCC3CCOCC3)c2)cc1 1857636347 ARSHGCBSHPVUDZ-UHFFFAOYSA-N 446.547 4.738 0 1 IJAF COc1cccc(C(=O)N(Cc2cc(OC)cc(-c3cn4c(n3)CCC4)c2)CC2CC2)c1 1857648555 AJNBKDGZXWYQNH-UHFFFAOYSA-N 431.536 4.566 0 1 IJAF CCCCN1CC(=O)N2C[C@H](c3ccc(Cl)cc3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2130657 TVKYAQJUIQZBQP-KBMIEXCESA-N 435.955 4.653 0 1 IJAF biogenic CCc1ccc([C@@H]2CN3C(=O)CN([C@@H](C)CC)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2138556 CYCISJJEWYAGFQ-SJQPRBQBSA-N 429.564 4.560 0 1 IJAF biogenic Cc1c(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)ccc(OCCCC(=O)O)c1C 12504447 FCEMCUPAYRPTLS-UHFFFAOYSA-N 439.295 4.816 0 1 IJAF in-vivo Cc1cc(S[C@H]2C(=O)C[C@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1N 13805597 GIQNBXFSCSHTJB-DHLKQENFSA-N 441.593 4.949 0 1 IJAF CC(C)c1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)cn1-c1ccccc1 13824755 UBFHWBHHCSSZAB-FGZHOGPDSA-N 439.527 4.926 0 1 IJAF in-vitro COc1c(Cl)c(C)c(Cl)c(O)c1C(=O)c1c(C=O)c(O)cc(O)c1CC=C(C)C 14650032 ACRANQNXYMAQKJ-UHFFFAOYSA-N 439.291 4.979 0 1 IJAF biogenic N[C@H](CC1CCCCC1)[P@](=O)(O)C/C(=C\c1ccc(F)c(Br)c1)C(=O)O 27105894 DRSZIJXRLIGWES-AAKUMTKESA-N 448.269 4.582 0 1 IJAF Cc1nn(Cc2ccccc2)c(=O)c2nc(-c3cccnc3)n3nc(-c4ccccc4)cc3c12 28524899 JGQGUJRIYPZSQS-UHFFFAOYSA-N 444.498 4.525 0 1 IJAF CC[C@H](Cc1ccc(OC)c(CNC(=O)c2ccc(OCc3ccccc3)cc2)c1)C(=O)O 71340532 QXNHXQDADKHRRU-OAQYLSRUSA-N 447.531 4.858 0 1 IJAF COc1ccccc1CCNc1ncc(C(=O)N2CCC(C)CC2)c(-c2ccc(F)cc2)n1 82141110 VJPQUUIGOWQBNU-UHFFFAOYSA-N 448.542 4.818 0 1 IJAF Cn1cc(-c2ccc(CN3C(=O)[C@]4(CCN(C5CCCC5)C4)c4ccccc43)cc2F)cn1 95587854 HQUNIBFTDXELEW-MHZLTWQESA-N 444.554 4.659 0 1 IJAF COC(=N)c1nc2ccc3ncnc(Nc4ccc(F)cc4Br)c3c2s1 96270447 ZKGOFDAUIALGLZ-UHFFFAOYSA-N 432.278 4.856 0 1 IJAF COc1ccc(-c2nc(COc3ccc(F)c(C(N)=O)c3F)oc2-c2ccccc2)cc1 103233817 LZARPHPKPSZKIW-UHFFFAOYSA-N 436.414 4.973 0 1 IJAF CCCCN(c1sc2ccccc2c1C(C)=O)S(=O)(=O)c1ccc(C(=O)OC)cc1 115232530 WLLYUCWZBQKRKX-UHFFFAOYSA-N 445.562 4.886 0 1 IJAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OCc4ccc(F)cc4)c3)C2)cc1 169709769 FOKDXUBYBQTIRZ-AVRWGWEMSA-N 449.526 4.655 0 1 IJAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(SC(F)(F)F)ccc3[nH]2)cc1 586939398 NYDGFPBEOJPJIW-LLVKDONJSA-N 429.489 4.919 0 1 IJAF CC(C)C[C@@H](Cc1cccc(Br)c1)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 586983606 FRSJKBKCNVRLCB-AWEZNQCLSA-N 437.359 4.945 0 1 IJAF COc1ccccc1NC(=O)[C@@H](N=O)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586987149 ARGZYAYIGPBFDP-QHCPKHFHSA-N 439.427 4.607 0 1 IJAF CC(C)(C)OC(=O)N1C[C@H](c2nc3cc(Cl)cc(Br)c3[nH]2)C(F)(F)C1 587131873 FFALITQJEAXVJI-SECBINFHSA-N 436.684 4.948 0 1 IJAF CCOC(=O)c1ccc2nc(-c3cc(OC)cc(-c4ccc(C(=O)O)c(F)c4)c3)[nH]c2c1 587147350 NKCMOHHMMSYSAF-UHFFFAOYSA-N 434.423 4.920 0 1 IJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](C)Oc4ccc(F)cc4)[nH]c3c2)cc1 587168396 HYMAUWBMZUAVAR-CQSZACIVSA-N 441.484 4.651 0 1 IJAF Cc1nc2cccc3c2c(c1[C@H](c1ccccc1)[C@H]1C(=O)Oc2c(O)cccc2C1=O)CC3 587216727 KRRXJLKEIVHOEK-LOSJGSFVSA-N 435.479 4.897 0 1 IJAF CC(C)(C)OC(=O)NC1(c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)CCC(O)CC1 587237770 WNOWOOFFDBGODS-UHFFFAOYSA-N 433.858 4.890 0 1 IJAF CC(=O)OC12CC3C[C@@H](C1)C1(Oc4cc(O)ccc4C(=O)[C@H]1c1ccc(F)cc1)[C@@H](C3)C2 587352600 PEMZCWQVOHMZIS-XLZCIYRZSA-N 436.479 4.771 0 1 IJAF COc1cc2c3c(c1)O[C@@](C)(c1cc(Br)cc(Br)c1)[C@@H](C2)C3=O 587417513 LHZFCKSNXAQGRA-KSSFIOAISA-N 438.115 4.883 0 1 IJAF COc1cc2c3c(c1)O[C@](c1ccc(Cl)cn1)(c1c(N)sc4c1CCC4)[C@@H](C2)C3=O 587451208 JFRWURBSUYDGSM-NPMXOYFQSA-N 438.936 4.567 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(Br)c(C(=O)OC)c1)CC2=O 587456620 SHAULEOYHCTBSU-OAQYLSRUSA-N 433.298 4.774 0 1 IJAF CC(C)(C)OC(=O)N(C[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)C(C)(C)C 587572470 POBYIYBSLLNUFW-MOPGFXCFSA-N 427.497 4.758 0 1 IJAF CCOc1ccc(CC(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1OCC 587661352 XSKPDTUANUKEPE-UHFFFAOYSA-N 446.478 4.883 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H]2CCCN(C(=O)OC(C)(C)C)C2)N1 587770997 DRJDRKYLHDJJMJ-ZJNRKIDTSA-N 427.358 4.811 0 1 IJAF CSc1nc(-c2ccc3c(c2)CC[C@H](C)N3C(=O)c2ccc(O)cc2O)c2cc[nH]c2n1 653680386 FOHLYNYTSUJQTP-ZDUSSCGKSA-N 446.532 4.740 0 1 IJAF O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(CC[C@@H]4CCOC4)s3)cc2)CC1 653790051 ALBCGASWEDRUPY-BRWVUGGUSA-N 443.569 4.508 0 1 IJAF COc1cccc(C[C@]2(C3CC3)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c1 963181944 IEMMAUZRJOQTGW-PZJWPPBQSA-N 439.861 4.814 0 1 IJAF CCCN1[C@H](C)Cc2ccccc2[C@]12C[C@@H]1CC3(C[C@@H]1[C@@H]2C(=O)OC)OCC(C)(C)CO3 963243904 UFIXZGUTWPGGDJ-NZELAXSPSA-N 441.612 4.527 0 1 IJAF CC[C@H](C)n1cc([C@H]2c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)cn1 963842119 VBQPVTCIBAMSKD-NBCNXNJRSA-N 427.545 4.888 0 1 IJAF COc1ccnc(Cl)c1[C@H]1c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963856300 WVHSJPYGKYJOFE-FOIQADDNSA-N 446.931 4.778 0 1 IJAF O=C(O)c1ccc(CNC(=O)c2cccc(OCc3nc4cc(F)ccc4s3)c2)cc1 1772642111 RWSFZOURYKGILP-UHFFFAOYSA-N 436.464 4.643 0 1 IJAF CCCCN(CCCN)C[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 1857543584 PFKKWCRZZTXPFN-MRXNPFEDSA-N 437.428 4.757 0 1 IJAF CCS[C@@H]1C[C@@H](c2ccc(CC)cc2)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O 1857595059 JTFHBLWUXRFTNN-BHIFYINESA-N 447.622 4.516 0 1 IJAF CCO[C@H](Cc1ccc(OCC=C2c3ccccc3OCOc3ccccc32)cc1)C(=O)O 588578 RLSCYFBKAZIYJD-AREMUKBSSA-N 446.499 4.958 0 1 IJAF CCCCC[C@H](CC)COC(=O)C[C@@H](C(=O)OC[C@@H](CC)CCCC)S(=O)(=O)O 3830720 DLCUIMBBDXFXRB-FHWLQOOXSA-N 436.611 4.542 0 1 IJAF COc1cc(OC2CCN(C(C)=O)CC2)c2c(Nc3ccc(F)c(Cl)c3)ncnc2c1 28571869 PFFBKPJBLXBNND-UHFFFAOYSA-N 444.894 4.564 0 1 IJAF O=C(Nc1ccccc1C(=O)Nc1ccc(Cl)cn1)c1ccc(N2CCCCC2=O)cc1 29047381 XHCHFTFQYXEUCN-UHFFFAOYSA-N 448.910 4.757 0 1 IJAF COc1cc2c(cc1OC)CN(CCC[C@@H]1CCCc3cc(OC)c(OC)cc31)CC2 29059697 ILEQWDOJJVJXBN-SFHVURJKSA-N 425.569 4.979 0 1 IJAF COc1c2c(c(CC=C(C)C)c3c1C(=O)[C@H](O)[C@H](c1ccc(O)cc1)O3)OC(C)(C)C=C2 39144623 JTKUYJUDAWUVIH-VXKWHMMOSA-N 436.504 4.771 0 1 IJAF biogenic Cc1cc(CN2CC[C@@H](N3CC(c4ccccc4)(c4ccccc4)OC3=O)C2)ccc1O 45231197 XOFFDHBXSNLCEF-XMMPIXPASA-N 428.532 4.671 0 1 IJAF COc1ccccc1CN1CC[C@@H](CNC(=O)c2cc(-c3ccc(N(C)C)cc3)cs2)C1 45302841 CJUPYOALKBTFMD-IBGZPJMESA-N 449.620 4.742 0 1 IJAF COC(=O)C[C@H](c1ccccc1)c1c2c(c(O)c3c1O[C@@H](C)[C@H](C)C3=O)C=CC(C)(C)O2 59729635 RAHPEWVPJAMHRZ-RLFYNMQTSA-N 436.504 4.871 0 1 IJAF biogenic Cc1cccc(-c2ccoc2)c1Nc1nc(N(C)Cc2ccc3occc3c2)[nH]c(=O)n1 64528274 PYCBFRUMNFWIGI-UHFFFAOYSA-N 427.464 4.860 0 1 IJAF C[C@@H](OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1CC(=O)O 66098540 PMGIXDGPCMFERR-NTKDMRAZSA-N 435.564 4.516 0 1 IJAF O=C(Cc1ccc(Cl)cc1)NC(NC(=O)Cc1ccc(Cl)cc1)c1ccccc1 95575675 CQRIQWVKILCUSP-UHFFFAOYSA-N 427.331 4.710 0 1 IJAF COc1ccc(-c2nnc([C@H](Cc3ccccc3)n3sc4ccccc4c3=O)o2)cc1 95594388 ICOXJJSKTITZGO-FQEVSTJZSA-N 429.501 4.954 0 1 IJAF O=C(Nc1ccccc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95873419 LRCSABNVZACIKY-VJGNERBWSA-N 441.575 4.810 0 1 IJAF COc1ccc(Oc2nc(NC[C@@H]3CC[C@@H]4C[C@@H]3C4(C)C)nc(N3CC=CCC3)n2)cc1 104928682 SYPIBTNCPOKLAM-UEXGIBASSA-N 435.572 4.923 0 1 IJAF CCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1nccc2ccccc12)[C@@H](C)O 142680605 QSHAFYFEHXMBRA-OFNKIYASSA-N 441.616 4.751 0 1 IJAF CCN(CC)CC(=O)N1CCC2(N(C)C)C[C@H](c3ccccc3)C1[C@@H](c1ccccc1)C2 207651513 DRUMKYORUNXGIT-OCTBVAKPSA-N 433.640 4.591 0 1 IJAF Nc1ncc(-c2nc3c(Cl)c(Br)cnc3[nH]2)c(-c2ccccc2Cl)n1 587061610 WEEJUBGXALIEBV-UHFFFAOYSA-N 436.100 4.733 0 1 IJAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(O[C@H](C(=O)O)c4ccccc4)cc1)[C@@H](C2)C3=O 587440863 QZXYBJCDNMTJTA-RJWMVNQGSA-N 430.456 4.563 0 1 IJAF COc1cc(NC(=O)C[C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c(OC)cc1Cl 587501717 CPZIWTCTXMOLET-XMMPIXPASA-N 443.927 4.989 0 1 IJAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC=C2c1ccc2c(O)nc(O)nc2n1 587561012 LXOCJWUJUQTKCM-ONTWBHDKSA-N 433.552 4.753 0 1 IJAF C[C@H](Oc1ccccc1)[C@]1(/C=C\N(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568713 CWQQTOSHXCUPOX-ZQAULAQSSA-N 431.488 4.635 0 1 IJAF CN1CCC(N(C)c2ccccc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587580011 AZPPQUUXRPNUDZ-RPLLCQBOSA-N 444.531 4.626 0 1 IJAF CC(C)(C)OC(=O)N1CCC[C@@H]1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581135 GIFRFIBNOVQIIV-IMWIBFENSA-N 425.481 4.512 0 1 IJAF COc1cccc(-c2cc(C(F)(F)F)nc(-n3ncc4ccc(Cl)cc4c3=O)n2)c1 587652122 WSXQNVGIODEORJ-UHFFFAOYSA-N 432.789 4.524 0 1 IJAF CCCC(=O)Nc1ccc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1 587660004 MBAPUKVCOSGSKD-UHFFFAOYSA-N 429.451 4.630 0 1 IJAF O=C(c1cc(Br)cs1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587662128 UXZQOOHEUBNVBK-UHFFFAOYSA-N 429.270 4.715 0 1 IJAF COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(Br)c1 587676001 DOLFHKPWRXQNAF-XLFHBGCDSA-N 429.127 4.983 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccncc2NC(=O)OC(C)(C)C)N1 587742642 LHDKGVIQINOTTE-VOJFVSQTSA-N 436.325 4.954 0 1 IJAF CC(=O)Nc1ccc2nc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)ccc2c1 587745973 XZWGBMOOTQRTCC-WSVYEEACSA-N 428.305 4.718 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@H]2CCN(C(=O)OC(C)(C)C)C2)N1 587763506 ZSBUVJJWBXVSHS-VQZRKKFQSA-N 427.358 4.595 0 1 IJAF COc1cc(OC)c(OC)cc1C[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587808697 QNXIYWUPSJOOPH-GTJPDFRWSA-N 438.337 4.606 0 1 IJAF CCCCOc1ccc(OCCCC)n1-c1ccc(C(=O)OC)cc1O[C@H]1CCOC1 587924590 DXDQOMFPZKTAKA-IBGZPJMESA-N 431.529 4.789 0 1 IJAF CC(=O)[C@H](Cc1cnc(Cl)s1)[C@]1(C)NC2(CC2)Cc2ccc(Br)cc21 961325798 PTCVXGAYZFLCQI-YJBOKZPZSA-N 439.806 4.900 0 1 IJAF CCOc1cc([C@H]2NCCc3c(C(=O)O)cccc32)cc(Br)c1OC(C)C 963132493 QMXSZHVZVRHGSO-LJQANCHMSA-N 434.330 4.568 0 1 IJAF COc1ccccc1C1CCN(c2nc(C3CC3)nc3cc(C)c(N(C)CCO)cc23)CC1 1857550782 MBJDJOWCPZTZGV-UHFFFAOYSA-N 446.595 4.637 0 1 IJAF Nc1nc(N2CCC(Cc3ccccc3)CC2)sc1C(=O)c1cc2ccccc2oc1=O 1857749689 VNSURALLFZSCPW-UHFFFAOYSA-N 445.544 4.522 0 1 IJAF COc1ccc(-c2c(-c3cc(OC)c(OC)c(OC)c3)nn(-c3ccc(F)cc3)c2N)cc1 1857769386 XIIVBEXTTQPGSH-UHFFFAOYSA-N 449.482 4.962 0 1 IJAF Cc1nc2ccccc2c(=O)n1-c1cccc(OCc2cn(-c3ccc(Cl)cc3)nn2)c1 1857772865 RZONSIDHRXXFOY-UHFFFAOYSA-N 443.894 4.507 0 1 IJAF CC1=C[C@H](CNC(=O)CCCC(=O)O)[C@@H](C(C)C)C[C@H]1Cc1nc2ccc(Cl)cc2[nH]1 2356287326 GXAUNCFGWQNDMR-YQVWRLOYSA-N 445.991 4.985 0 1 IJAF CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)C[C@H](O)[C@]2(O)C[C@@H](O)CC[C@@]12O 2356524913 GICGORUSJDCUAC-BPQLKKAXSA-N 436.677 4.669 0 1 IJAF COc1ccc(CNC(=O)C[C@@H]2C[C@H](C(C)C)[C@@H](CNC(=O)C3CCCC3)C=C2C)cc1 2356525501 QSUJIYAZJWDEJK-JBRSBNLGSA-N 440.628 4.863 0 1 IJAF CC1=C[C@H](O)[C@@H]2[C@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@@]12Cc1c(c(C)c(C)oc1=O)O2 2356717821 FORDHAJROPSPER-ONQJCYGISA-N 440.580 4.679 0 1 IJAF O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C(c2ccccc2)=NN1c1ccccc1 13813725 ACSKEYQTWKFBCJ-FYYLOGMGSA-N 445.906 4.696 0 3 IJAF aggregator O=C(N[C@@H](CCCCCCCc1ccc2c(n1)NCCC2)C(=O)O)OCc1ccccc1 28373727 SRCAHUCFNDYNBV-QFIPXVFZSA-N 439.556 4.702 0 1 IJAF CCOC(=O)c1cn(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c([C@@H](C)CC)n1 28569347 OWVMBSXXEMJSDK-NSHDSACASA-N 438.368 4.875 0 1 IJAF CC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2cc(-c3ncon3)ccc21 28952185 YGWUDIMRWZWSIM-UHFFFAOYSA-N 444.539 4.878 0 1 IJAF CCOc1ccc(NC(=O)Cc2cs/c(=N\c3cccc(Br)c3)n2C)cc1 29125283 XHLMDXZAJACTAY-ATJXCDBQSA-N 446.370 4.661 0 1 IJAF CN(C)CCOc1ccc(-c2cncc(-c3cc4cc(O)ccc4n3CCN(C)C)c2)cc1 40848197 VIKITTSYXORBKR-UHFFFAOYSA-N 444.579 4.578 0 1 IJAF Clc1ccc(CNc2ncnc3c2nc(-c2cccs2)n3C[C@@H]2CCCO2)cc1 82185088 KVXILCWTCWMPAA-INIZCTEOSA-N 425.945 4.999 0 1 IJAF Fc1ccc(CCNc2ncnc3c2nc(CCc2ccccc2)n3C[C@H]2CCCO2)cc1 82187442 GXEKDFJOHVTLQS-JOCHJYFZSA-N 445.542 4.584 0 1 IJAF CN(CCOc1ccc([C@@H]2SCCC(=O)N2Cc2ccccc2)cc1)c1ccccn1 96906205 GXOXOBCKAMWNEK-VWLOTQADSA-N 433.577 4.761 0 1 IJAF CO[C@@H]1N(C(=O)OC(C)(C)C)c2ccccc2[C@@]12CN=C(N(C)c1ccccc1)S2 96938417 NPMAVUUMJVXNNL-CVDCTZTESA-N 425.554 4.849 0 1 IJAF CCCn1ccc2cc(S(=O)(=O)c3ccc4c(c3)c3c(n4C)C[C@@H]4CC[C@@H]3N4)ccc21 100632965 LDXSLRFTXVFWKB-UWJYYQICSA-N 433.577 4.725 0 1 IJAF COc1ccc(CCC(=O)c2c(O)c(CC=C(C)C)c3c(c2O)C[C@H](O)C(C)(C)O3)cc1 103233425 LZXJHEPXISBUNX-NRFANRHFSA-N 440.536 4.505 0 1 IJAF CCOC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)N(c2ccccc2)O[C@@]12C(=O)Nc1ccccc12 169327940 SQXYKQJSCXWYIS-SGIRGMQISA-N 448.906 4.860 0 1 IJAF N[C@H]1CC[C@H](Nc2nccn3c(-c4cccc(NCc5ccc(Cl)cc5)n4)cnc23)CC1 169701273 PXRKCHGZPPJPCJ-KDURUIRLSA-N 447.974 4.739 0 1 IJAF Fc1ccc(CNc2cccc(-c3cc(N[C@@H]4CCCNC4)ncc3Cl)n2)cc1F 169703692 DSNZYMMKLFJCSP-OAHLLOKOSA-N 429.902 4.851 0 1 IJAF C[C@@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@@]12CC[C@H](CO)CO2 257499257 NZQMLFKQRZBSPM-SGXGUMDDSA-N 430.629 4.686 0 1 IJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nc1-c1ccc(F)c(C)c1 261075392 AVUTWYJBKGPKSO-IBGZPJMESA-N 442.874 4.804 0 1 IJAF Oc1ccccc1-c1cc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)c2cccc(Cl)c2n1 587082216 ITVLGRRRXFDSLT-UHFFFAOYSA-N 439.866 4.780 0 1 IJAF COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3ccnc(Br)c3[nH]2)c1 587147351 NKEMSXFZIGXHEG-UHFFFAOYSA-N 442.244 4.900 0 1 IJAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2ccc3c(c2[nH]1)CCCC3)c1ccc(F)cc1 587171647 SNKOQQXKIXKSRH-QFIPXVFZSA-N 435.524 4.649 0 1 IJAF N[C@H](Cc1ccc(I)cc1)c1nc2cc(Cl)cc(Cl)c2[nH]1 587184112 NWLBGIWPTWFSCP-GFCCVEGCSA-N 432.092 4.717 0 1 IJAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2cc(Cl)cnc2[nH]1 587218685 KKCTWZZZRBEGOB-INIZCTEOSA-N 444.919 4.701 0 1 IJAF Nc1cccc(C(=O)O)c1-c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 587248121 DOOITHFBPXMYBQ-UHFFFAOYSA-N 438.281 4.852 0 1 IJAF COc1cccc(-n2cc([C@@]3(C)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)cn2)c1 587342782 PSLRCLMIQDXBQW-AOYPEHQESA-N 444.462 5.000 0 1 IJAF CCCc1c(O)ccc2c1O[C@](CCC(=O)O)(c1ccc(OCC)c(OCC)c1)CC2=O 587482398 SYRIBNFRLBICKD-VWLOTQADSA-N 442.508 4.868 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cnn(Cc2ccccc2)c1Cl 587550438 AXRKOJSTXCZBEL-NFBKMPQASA-N 432.863 4.993 0 1 IJAF O=C(O)c1ncccc1-c1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587587787 OGLPBOOHNDHEKN-SQJMNOBHSA-N 439.423 4.855 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCOc3c(Br)cccc32)N1 587685126 SGNRARFUIAQDIX-MLCYQJTMSA-N 441.138 4.911 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(C(=O)O)cc2)(C(F)(F)F)N1 587709435 MRAMJSSAFKTNKT-VVVCHXIZSA-N 432.211 4.627 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCN(C(=O)OCc3ccccc3)C2)N1 587770268 SCICCGXAKLDSRW-QRQCRPRQSA-N 447.348 4.750 0 1 IJAF CC[C@@]1(CC(=O)Oc2cccc(OC)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587811892 XSEUSPGUUNPBBC-ZSEKCTLFSA-N 436.321 4.732 0 1 IJAF CCN(CC)CC(=O)N1CC[C@]2(N(C)C)C[C@@H](c3ccccc3)[C@@H]1[C@@H](c1ccccc1)C2 653862705 DRUMKYORUNXGIT-HNJSLSPMSA-N 433.640 4.591 0 1 IJAF CCOc1ccc([C@]2(c3cnccc3C)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962767526 PIOQTPHMJALETN-UPVQGACJSA-N 440.465 4.726 0 1 IJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1c(Cl)ncc2ccccc12 963149795 QWTSWEVVWZSAHG-GDBMZVCRSA-N 445.928 4.681 0 1 IJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(C)c1cccc(O)c1F 963857357 YZAULGKJJMUGPH-VOIUYBSRSA-N 429.488 4.740 0 1 IJAF COc1ccccc1N1CCN(C(=O)CN(Cc2ccccc2)c2ccc(Cl)cc2)CC1 1772574546 VUTIIYRFBBXQBE-UHFFFAOYSA-N 449.982 4.704 0 1 IJAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]1[C@@H]2C 2356398047 UVLDESQWQRMYKD-UPKDIKHDSA-N 428.613 4.893 0 1 IJAF COc1ccc(NC(=O)[C@]2(C)Cc3c(-c4cccc(C(F)(F)F)c4)ccnc3O2)cn1 61906090 IIHNYQXFLQRCAS-NRFANRHFSA-N 429.398 4.503 0 3 IJAF O=C(O)c1ccccc1NC(=O)[C@H](Cc1ccccc1)C[C@H](Cc1ccccc1)C(=O)O 26506672 CEDSQQIFSPOFDF-RTWAWAEBSA-N 431.488 4.516 0 1 IJAF O=C(O)COc1cccc2c1CC[C@H](COC(=O)N(c1ccccc1)c1ccccc1)[C@H]2O 28524272 FKZZVYKWUODUGT-IQGLISFBSA-N 447.487 4.721 0 1 IJAF CCOC(=O)[C@@H]1CN(Cc2ccc(Cl)cc2F)CC[C@@H]1NC1C2CC3CC(C2)CC1C3 40892042 VRYVVFVZEJRXMI-ZHCGCUJNSA-N 449.010 4.647 0 1 IJAF Cn1cnc(CCNC(=O)c2cccc(-c3csc(-c4nc5ccccc5[nH]4)c3)c2)c1 45335066 AJPUXQKGXWLEHH-UHFFFAOYSA-N 427.533 4.664 0 1 IJAF O=C(O)C1CN(Cc2ccc(-c3nc4ncc(Cc5ccccc5)cc4s3)c(F)c2)C1 66066283 PEGAKMVCMGOLBB-UHFFFAOYSA-N 433.508 4.605 0 1 IJAF CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(C(F)(F)F)cc4)ncc3c2)ccn1 82149104 TVMDXCWYKITPSK-UHFFFAOYSA-N 439.397 4.939 0 1 IJAF COc1ccc(CNc2nc(-c3cccc(C)n3)c(-c3ccc4ncnn4c3)s2)cc1 84740328 IJHZZNGTHXCEFT-UHFFFAOYSA-N 428.521 4.844 0 1 IJAF O=C(CCCc1ccc2cccnc2n1)NCc1ccc(-c2cccc(C(=O)O)c2)cc1 95572370 WKYHHIOAARWEET-UHFFFAOYSA-N 425.488 4.634 0 1 IJAF CC[C@H](C)CCNC(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1 96922836 CTJZVNCNYLDUQI-INIZCTEOSA-N 434.565 4.512 0 1 IJAF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1cccnc1Cl 169695578 NTSDKOUHWRNOTR-MOPGFXCFSA-N 438.936 4.962 0 1 IJAF CC(C)Oc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169695686 PVPQMQZFOAZKLA-DHIUTWEWSA-N 446.503 4.627 0 1 IJAF O=C1C[C@]2(CC[C@@](O)(c3ccccc3)[C@H](C(=O)c3ccccc3)C2)C(=O)c2ccccc2N1 299816842 UUFJIGUPTRGAKK-XDAJTCOGSA-N 439.511 4.769 0 1 IJAF C[C@@H]1CC[C@@H](Oc2ccnc3c(Cl)cccc23)CN1C(=O)c1ccccc1-n1nccn1 299871769 ZFKMJBBAZNIETE-IAGOWNOFSA-N 447.926 4.541 0 1 IJAF C=C(Br)C(=O)Nc1cccc(-c2cn3nc(-c4ccccc4)sc3n2)c1 474609903 WZQXNUDIDLQNBS-UHFFFAOYSA-N 425.311 4.972 0 1 IJAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cc(C)c(C)cc4[nH]3)cc2)cc1 586944587 NQCRXLHVEPDMDF-UHFFFAOYSA-N 433.533 4.528 0 1 IJAF FC(F)(F)Oc1ccc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c2c1 586969004 FNZBSUINNOTBKG-UHFFFAOYSA-N 436.371 4.533 0 1 IJAF CCCn1cnc2cc(-c3nc4cc(OC)c(C(=O)OC)cc4[nH]3)cc(Br)c21 587004673 YHDPNHFRLRPDQM-UHFFFAOYSA-N 443.301 4.547 0 1 IJAF CC(C)(C)OC(=O)N1C[C@@H](c2nc3cc(Cl)cc(Br)c3[nH]2)C(F)(F)C1 587131874 FFALITQJEAXVJI-VIFPVBQESA-N 436.684 4.948 0 1 IJAF Cc1cc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2cc1Cl 587169613 FBKQUJZVFRBEJP-FQEVSTJZSA-N 429.904 4.732 0 1 IJAF CN(C(=O)OC(C)(C)C)[C@H](c1ccccc1)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587192582 WDYCCLKJKSAFTG-GFCCVEGCSA-N 441.841 4.933 0 1 IJAF Cn1ccnc1[C@]1(c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335921 RWCCPFRJQFUGFI-WIOPSUGQSA-N 432.426 4.707 0 1 IJAF CCOC(=O)c1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)nc1C 587338910 OUUDIEQHSBOLEO-OZXSUGGESA-N 449.478 4.994 0 1 IJAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)Nc1c(Br)cc(Cl)cc12 587499159 RQXVXPNKHXPFPR-HXUWFJFHSA-N 432.701 4.794 0 1 IJAF Cc1c([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc2n1CC(=O)O 587575933 GYSBLIRFZXBUIB-BVAGGSTKSA-N 443.455 4.617 0 1 IJAF Cc1c(C(=O)O)oc2c1[C@@]1(CC(C)(C)C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587605635 ADARWCPILJQDRN-UQBPGWFLSA-N 434.444 4.821 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn3cc(Br)ccc3n2)N1 587683952 PSGZXLMYORVPPL-XYZCENFISA-N 439.126 4.622 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2nc(Br)ccc2F)N1 587725770 FWSIGMZAEPKHKX-VPTHRUTESA-N 432.106 4.683 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H]1CC[C@@H]2CN(Cc2ccccc2)C1 587771900 GQHVSWPUQLFDQT-JYISGYRJSA-N 429.377 4.860 0 1 IJAF CNC(=O)c1cc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc1F 653871568 KHQGQEHXELFETD-UHFFFAOYSA-N 443.494 4.504 0 1 IJAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@](CC(C)=O)(CC(C)C)N2C(=O)OC(C)(C)C 962704960 IMAASLPXWQCCBU-LOSJGSFVSA-N 447.547 4.697 0 1 IJAF CN1C(=O)C[C@@H]2CN[C@](C)(c3cc(-c4cccc(C(F)(F)F)c4)no3)c3cccc1c32 963020278 FBDYCKNVSRZNID-PEBXRYMYSA-N 427.426 4.677 0 1 IJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1C1(Br)CCCCC1 963149717 QKWUSESHVGZMOB-JSGCOSHPSA-N 445.379 4.528 0 1 IJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(c1ccc(OC(C)=O)cc1)c1ccccc1F 963643193 ZMDKLWOHTKALTF-DXPJPUQTSA-N 435.495 4.594 0 1 IJAF Cc1cc(C)c(CN2CCc3c(Cl)cc(-c4c(C)n[nH]c4C)c(Cl)c3C2=O)c(O)n1 1772601938 MIXSULSYLMZXLD-UHFFFAOYSA-N 445.350 4.916 0 1 IJAF NCCNC(=O)/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1 1772606878 YSZVPNDGHMIVQD-ZMPOMQMESA-N 428.576 4.738 0 1 IJAF COCCNC(=O)c1ccc(OC2CCN(CC(C)=Cc3ccccc3)CC2)c(Cl)c1 1857601613 VCCSYJWDYVAOPK-UHFFFAOYSA-N 442.987 4.663 0 1 IJAF CCC=CCC=CCC=CCCCC[C@@H]1CC(=O)NCCCNCCCCNCCCN1 2356779407 AGAXJQVLJJRGRK-AREMUKBSSA-N 446.724 4.623 0 1 IJAF COc1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)c(OC)c1OC 15936840 OTNDVBXNAWGTDQ-UHFFFAOYSA-N 438.504 4.995 0 3 IJAF O=C(Cc1ccncc1)N1CCC([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 600482 JDVAFNYVHBODGV-RUZDIDTESA-N 431.967 4.842 0 1 IJAF CCCCCc1cc(O)c(OC(=O)c2c(CCC)cc(OC)cc2OC)c(O)c1C(=O)O 14685109 AAKHGLJWUOZNTQ-UHFFFAOYSA-N 446.496 4.718 0 1 IJAF biogenic CCC(=O)N(Cc1ccccc1)C[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1 40584883 IIYNHMGEDICQTE-XMMPIXPASA-N 445.559 4.681 0 1 IJAF O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccccc1Cl 40861504 XCBXUFNLDPYNPT-UHFFFAOYSA-N 440.894 4.842 0 1 IJAF Nc1c(Cl)cc([C@H](O)CNCCCCCCOCCc2ccc(O)cc2)cc1Cl 45231255 VTIRRCYHYAAINK-OAQYLSRUSA-N 441.399 4.724 0 1 IJAF CCCCCc1nc(-c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccccc2)oc1C 82162936 MCYANOUTLJIFBL-IBGZPJMESA-N 433.556 4.541 0 1 IJAF COc1ccc(CN(C)C(=O)c2cc3c(Cc4cccc(Cl)c4)n[nH]c3cc2O)cc1 84710227 CDUSWPZAZNYPIC-UHFFFAOYSA-N 435.911 4.794 0 1 IJAF CCOC(=O)[C@H]1CN(Cc2ccc(Cl)cc2F)CC[C@@H]1NC1C2CC3CC(C2)CC1C3 95543257 VRYVVFVZEJRXMI-FGYLQJAXSA-N 449.010 4.647 0 1 IJAF O=C(Nc1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1)Nc1ccccc1Cl 95591793 NOJSCVOVJZWJKO-UHFFFAOYSA-N 427.869 4.512 0 1 IJAF Cc1ccc(-c2ncccn2)c(C(=O)N2C[C@@H](COc3ccc(F)cn3)CCC[C@H]2C)c1 118682684 PVMCDLVEVSDOOK-MOPGFXCFSA-N 434.515 4.696 0 1 IJAF C=Cc1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4ccccc4)cc2)[C@@H]3C)cs1 142905798 JNFILNQMEWMOSR-MRXNPFEDSA-N 427.533 4.929 0 1 IJAF NCC[C@H](NCCC=C(c1ccccc1)c1ccccc1)C(=O)NCc1ccccc1Cl 169348757 IOFUBTADYAVOHU-SANMLTNESA-N 448.010 4.785 0 1 IJAF Cc1nc2cccc(-c3cc4c([nH]3)[C@@H](COCc3ccccc3)NC4=O)c2nc1NC1CC1 206091907 AXMJLPVTLFKSNT-JOCHJYFZSA-N 439.519 4.509 0 1 IJAF NC1=N[C@](CF)(c2cc(Oc3ncc(Cl)cc3F)ccc2F)C[C@@H](C(F)(F)F)O1 223534934 SNHXIEQWICIVNI-XJKSGUPXSA-N 439.743 4.636 0 1 IJAF COC(=O)Nc1nc2ccc(C(=O)c3ccccc3C(=O)Nc3ccc(F)c(C)c3)cc2[nH]1 230443484 IRGOYBNIYYRJRM-UHFFFAOYSA-N 446.438 4.672 0 1 IJAF COCCC(=O)N[C@H]1CC[C@H](CCN2CCC(c3ccc(F)c4occc34)CC2)CC1 261187021 XTUBFYJCRZIUBT-KESTWPANSA-N 430.564 4.853 0 1 IJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1cccs1 299876673 GCJCYKZEWRPROT-KIJFQLLTSA-N 429.538 4.687 0 1 IJAF COc1ccc(-c2nc3cc(C)ccn3c2Nc2cc(OC)c(OC)c(OC)c2)cc1O 473170919 SSLGZDKBMRZKPC-UHFFFAOYSA-N 435.480 4.793 0 1 IJAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(C(F)(F)F)cc2[nH]1 586934820 BCQYODSOBJDQLF-MRXNPFEDSA-N 431.867 4.911 0 1 IJAF O=[S@](CCCc1nc2cccc(Br)c2[nH]1)c1ccc(Br)cc1 586960260 NUMYGZGVZGXPKA-JOCHJYFZSA-N 442.176 4.828 0 1 IJAF O=C(Cc1ccsc1)N1[C@H](c2nc3cc4c(cc3[nH]2)OCCCO4)C[C@@H]2CCCC[C@@H]21 587025901 IXFSYVBAKCLRGO-VDGAXYAQSA-N 437.565 4.861 0 1 IJAF CCOc1ccc2ccccc2c1C(=O)c1c(CO)oc2cc(Br)cnc12 587276001 IPEPZHLFAKFQHT-UHFFFAOYSA-N 426.266 4.866 0 1 IJAF O=C1c2ccc(O)cc2O[C@@](CO)(c2ccc(C(F)(F)F)cc2)[C@@H]1c1ccc(F)cc1 587331781 QSIPSNKWNGEXFB-IRLDBZIGSA-N 432.369 4.797 0 1 IJAF O=C(NC1CC2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1)OCc1ccccc1 587335685 LXZKSYPLSOFBCW-GFXGUTMFSA-N 447.462 4.718 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1csc(N(C(C)=O)c4ccc(F)cc4F)n1)[C@@H](C2)C3=O 587425971 JBQXJMKQVGJZMU-LHSJRXKWSA-N 442.443 4.603 0 1 IJAF COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(Br)c1OC(C)=O 587497842 DKJWZPMQBGRBMD-IBGZPJMESA-N 445.309 4.968 0 1 IJAF NC(=O)c1cc([C@]2(Cc3ccc(Cl)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)c[nH]1 587499328 IHSMZQAZDGZIJO-VWLOTQADSA-N 434.923 4.749 0 1 IJAF COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OC(=O)c1cccnc1 587513082 ASFZUZDXQPIQRO-HSZRJFAPSA-N 429.472 4.895 0 1 IJAF CCN(CC)C(=O)C1C[C@@H]2CCC[C@H](C1)C21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587574255 WKMUSWJUQOQTGU-XDAHFEOVSA-N 449.547 4.787 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccn1-c1ccc2c(c1)OCO2 587577689 OLDISABRVDVKIX-RDGATRHJSA-N 427.412 4.615 0 1 IJAF O=C1c2ccccc2[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cccc(O)c21 587610543 QGAQRPHXRBJCLC-YIXXDRMTSA-N 436.419 4.548 0 1 IJAF O=C(c1cc(-c2cccs2)on1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587658439 QUMXTYZCORMBRG-UHFFFAOYSA-N 435.411 4.747 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Br)cc(C=O)c2)N1 587677587 IEWNKQUOJBDXCF-HUTHGQBESA-N 427.111 4.787 0 1 IJAF COc1cc(Br)ccc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587681212 QVVPPEFKGQTCPZ-HUTHGQBESA-N 429.127 4.983 0 1 IJAF CCOC(=O)C[C@@]1(c2ccc(F)c(F)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587725499 QMQGVCYSNHHLCQ-YBTHPKLGSA-N 442.275 4.597 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@@H]2CNC(=O)OC(C)(C)C)N1 587745981 YAUYGCOUGKZVPK-WVSMJXTDSA-N 427.358 4.643 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@@H]2CCN(C(=O)OC(C)(C)C)C2)N1 587761962 RPDOSNUUKHJSDL-WVSMJXTDSA-N 427.358 4.595 0 1 IJAF CC(C)(C)NS(=O)(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1 653716007 NNBLTCBZQPROJA-UHFFFAOYSA-N 427.547 4.829 0 1 IJAF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@@H](c2csc(-c3cccc(F)c3)n2)N1 962625856 DBPMYDOHRBEOJS-WBVHZDCISA-N 438.402 4.536 0 1 IJAF O=C1Nc2c(cc(F)c(F)c2Br)[C@@]12NCCc1cc(-c3ccccc3)ccc12 962668508 NOFXJSVDDSINDL-JOCHJYFZSA-N 441.275 4.736 0 1 IJAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@H](c2ccn(CC3CCCCC3)n2)N1 963201922 UBBGHOFDSXCRMV-MOPGFXCFSA-N 441.881 4.824 0 1 IJAF Clc1ccc(-c2c[nH]c(=NCCCCN=c3[nH]cc(-c4ccc(Cl)cc4)[nH]3)[nH]2)cc1 1857641888 MFGAZHCKKHWKIT-UHFFFAOYSA-N 441.366 4.922 0 1 IJAF COc1ccc2cc(-c3cn(Cc4cc(-c5ccc(OC)c(OC)c5)no4)nn3)ccc2c1 1857651100 PMSBTTXKBPLRGK-UHFFFAOYSA-N 442.475 4.827 0 1 IJAF O=C(N[C@@H]1CCCCN(Cc2cccc(Cl)c2)C1=O)c1ccc(Cl)cc1Cl 199358103 UCECIAXGVZNQRZ-GOSISDBHSA-N 425.743 4.958 0 3 IJAF COc1ccc(N2C(=O)[C@H]3Cc4c([nH]c5ccccc45)[C@H](c4cccc(C)c4)N3C2=O)cc1 15955867 SKPJULCXIVISIG-NOZRDPDXSA-N 437.499 4.968 0 1 IJAF biogenic C[C@@H]([C@H](c1ccc2cc(OCc3ccc(C(=O)O)cc3)ccc2c1)n1ccnc1)N(C)C 28335874 DMLUZARQJJUBAJ-AVRWGWEMSA-N 429.520 4.853 0 1 IJAF O=C(CNC(=O)c1ccc(F)cc1)NC[C@H]1c2ccccc2Sc2ccc(Cl)cc21 40406321 QLHPJXQAKQNIOE-IBGZPJMESA-N 440.927 4.622 0 1 IJAF CCCC[C@H](/C=C1/C[C@](CO)(COC(=O)c2ccc(C(F)(F)F)cc2)OC1=O)CC 40891691 DFKOVQVZRMOBBJ-XCJQDBAWSA-N 428.447 4.683 0 1 IJAF CN1CCN(Cc2nc(-c3ccc4c(Nc5ccc(F)c(O)c5)ccnc4c3)cs2)CC1 45168173 DCMVTZUJRBHFAS-UHFFFAOYSA-N 449.555 4.694 0 1 IJAF CCCC[C@@H](CC)CNC(=O)[C@@H]1C[C@@H](O)CN1c1nc(-c2cccc(Cl)c2)cs1 82194459 DUVBBINNSMIKQH-ZTNFWEORSA-N 436.021 4.736 0 1 IJAF O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)c3cccc(Cl)c3)cc2)c2ccccc12 84601967 VVNHUYUARNNGGA-UHFFFAOYSA-N 444.874 4.999 0 1 IJAF Cc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1NC(=O)/C=C/c1cncnc1 84687907 BPVOKEATHPELDE-XVNBXDOJSA-N 427.291 4.996 0 1 IJAF Cc1c(CC(=O)Nc2cccc(C(=O)O)c2)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 95581304 QMXHUYXEENUNJO-UHFFFAOYSA-N 445.471 4.914 0 1 IJAF CC[C@@H]1CCCCN1CCCNC(=O)c1ccc(CSc2nc3cc[nH]cc-3n2)cc1 103584964 MEVMYWABZQTHEA-HXUWFJFHSA-N 437.613 4.586 0 1 IJAF COc1cccc([C@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)Nc2cccc(C)n2)c1OC 103872811 IOGFXNTXDSHJIQ-JOCHJYFZSA-N 433.508 4.854 0 1 IJAF O=C(CC1CCCC1)N1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 166861412 NZHDGAZDKUNXIY-UHFFFAOYSA-N 430.552 4.825 0 1 IJAF Cc1c(-c2nccc3cc(S(=O)(=O)Nc4nccs4)ccc23)cnn1-c1ccccc1 225067952 UZWABCXSBZOQSD-UHFFFAOYSA-N 447.545 4.653 0 1 IJAF O=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCCS3(=O)=O 299850589 BTBUZFMVFUFDSU-UHFFFAOYSA-N 449.528 4.682 0 1 IJAF CCCCCCC1=NO[C@H](c2ccsc2)[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 299885707 VWKOQIRHGVEDHW-MISYRCLQSA-N 449.617 4.888 0 1 IJAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3cc4ccccc4cc3[nH]2)cc1 586944115 KYSSULQCPPTGGT-UHFFFAOYSA-N 433.558 4.966 0 1 IJAF Cc1ncsc1-c1c[nH]cc1-c1nc2c(I)cnc(Cl)c2[nH]1 587028149 LGALNNVPSDJWOX-UHFFFAOYSA-N 441.685 4.643 0 1 IJAF COc1cc(F)ccc1-c1cccc(Cc2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c1 587158477 FWIMPKCZIKVPNK-UHFFFAOYSA-N 430.527 4.720 0 1 IJAF CC(=O)Nc1ccc2c(c1)[C@]1(CCO2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335832 MIEVVHAYLRSMJG-ZCYQVOJMSA-N 433.435 4.527 0 1 IJAF CCOC(=O)[C@@]1(c2ccc(C)c(C)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587350670 SCWXCOHBIDFOEJ-OZXSUGGESA-N 434.463 4.966 0 1 IJAF CCOC(=O)[C@@H]1CCc2ccccc2[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587352368 XBRJHRCYCHCQBJ-DPPGTGKWSA-N 446.474 4.911 0 1 IJAF C[C@@]1(c2cc3c(s2)SCC(=O)N3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587373679 MUGDPJZWNKLPSN-UGKGYDQZSA-N 441.505 4.911 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](CC(=O)OCC)(c1cccc(Br)c1)CC2=O 587457833 NWNIDORBUZODFF-QFIPXVFZSA-N 447.325 4.921 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]c2cc(Br)cnc12 587544985 LRRVMPYLSAXGEE-DYESRHJHSA-N 437.249 4.734 0 1 IJAF COC(=O)c1ccc2c([C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c[nH]c2c1 587591783 WXMNFWOPNQOZSC-SQJMNOBHSA-N 429.428 4.537 0 1 IJAF O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1ncc(Br)c2cccnc12 587656713 JWHRMVUZYNJIBN-UHFFFAOYSA-N 447.267 4.898 0 1 IJAF COc1cccc([C@@H]2CC(=O)C[C@@]3(C2)N[C@H](C)Cc2ccc(F)c(Br)c23)c1 587804792 BVBZHUVVJGIMKE-GGRMYQCBSA-N 432.333 4.863 0 1 IJAF COc1ccc(-c2ccc(-c3nc4cc(-n5cccn5)c(F)cc4[nH]3)c(O)c2)cc1OC 587928187 ZOVWIDIITWMOCN-UHFFFAOYSA-N 430.439 4.945 0 1 IJAF Cn1cc([C@@]2(c3ccccc3F)c3ccsc3CCN2Cc2cccn2C)cc1C=O 962371625 GZZSLVBNSNEUOU-RUZDIDTESA-N 433.552 4.727 0 1 IJAF CC(=O)N(c1nc([C@H]2c3ccsc3CCN2C(N)=O)cs1)c1cccc(C)c1C 962701499 BBDKMYAQBHRALA-LJQANCHMSA-N 426.567 4.532 0 1 IJAF COc1ccccc1[C@@H]1CC(=O)C[C@]2(C1)c1cccc(F)c1CCN2[C@@H]1CCSC1 962716804 WFUMHFGSCQJWAC-QJMRKGMQSA-N 425.569 4.930 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@H]2c1cc(C)n(C[C@@H]2COc3ccccc3O2)c1C 963602658 AMAZEJNXLVWWMK-OIXWISFJSA-N 448.563 4.586 0 1 IJAF COC(=O)c1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@H](CNCc4cccnc4)C=C3C)[nH]c2c1 2356286799 QKIUCOLMLYXTSQ-RJGXRXQPSA-N 446.595 4.931 0 1 IJAF Cc1ccsc1-c1nc(CSCC(=O)N2CCN(c3ccccc3)CC2)c(C)o1 6577210 SFGJYILEQRVTLL-UHFFFAOYSA-N 427.595 4.602 0 3 IJAF O=C(O)c1ccccc1OCC[C@@H]1Oc2ccccc2N(Cc2ccc(Cl)cc2)C1=O 12358443 QNDIBHYWRNBXRK-QFIPXVFZSA-N 437.879 4.802 0 1 IJAF CNCCc1ccc(O)c([C@@H]2C=C(C)C[C@H]3c4cc(CCNC)ccc4OC(C)(C)[C@H]23)c1 13310358 JVNCWBAYGWGJRV-NLJOTIRTSA-N 434.624 4.921 0 1 IJAF biogenic CC(C)C(OC(=O)N[C@@H](CC1CCCCC1)C(=O)C(=O)NCc1cccs1)C(C)C 13559106 OYZIOIXOBKMGNB-IBGZPJMESA-N 436.618 4.679 0 1 IJAF c1ccc(OCc2nnc(CCCCCCc3nnc(COc4ccccc4)o3)o2)cc1 13645648 OBFXTUSSRDHANK-UHFFFAOYSA-N 434.496 4.956 0 1 IJAF CCCC[C@H](NC(=O)O[C@H]1C(C)(C)[C@H]2CC[C@]1(C)C2)C(=O)C(=O)N[C@H](C)c1ccccc1 28523671 JKRUSRGXYHQECR-MJXHKNSSSA-N 442.600 4.933 0 1 IJAF CCc1cc(-c2ccc(C(=O)CC(C)(C)C(=O)NCCc3cccnc3)cc2)ccc1O 29123264 BHNXUBOAGIKXEN-UHFFFAOYSA-N 430.548 4.975 0 1 IJAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](COc3ccc(F)c(C)c3)CCC[C@@H]2C)c1 68205299 OITUCHMEBOXSHW-VQTJNVASSA-N 436.531 4.733 0 1 IJAF Oc1n[nH]c2cc(Nc3ncc(Nc4ccccc4)c(Nc4cc(C5CC5)[nH]n4)n3)ccc12 71788650 IDHDCLHNVFXALQ-UHFFFAOYSA-N 439.483 4.890 0 1 IJAF in-vitro COCCCNC(=O)c1cnc(N(C)CC(C)C)nc1-c1ccc(-c2ccccc2)cc1 82160035 AWCJVYWKIJOAIE-UHFFFAOYSA-N 432.568 4.669 0 1 IJAF CCn1nc(C)c2c1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccccc1C 146228817 RNPXKOGDSZSWJN-JYFHCDHNSA-N 430.596 4.539 0 1 IJAF CCOC(=O)[C@@H]1[C@H](c2cccc(C)c2)N(c2ccccc2)O[C@@]12C(=O)Nc1ccccc12 169327982 VOXWBQBKTSJFJW-JCYRPKCISA-N 428.488 4.515 0 1 IJAF O=C1N(Cc2ccccc2)c2ccccc2[C@@]1(O)c1c[nH]c2ccc(Br)cc12 199921206 IHLCFQNXFIVVOV-HSZRJFAPSA-N 433.305 4.713 0 1 IJAF C[C@@H](Nc1nc(NC2Cc3ccccc3C2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1 223150997 QNCFEEZALZKPFF-CYBMUJFWSA-N 440.473 4.742 0 1 IJAF C[C@H](NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccccc1)c1ccc(F)cc1 299881511 OCYFBGFKMAGNHH-FIMBPPNMSA-N 431.511 4.861 0 1 IJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc([C@H]3C[C@H](O)c4ccccc43)[nH]c2c1 586900214 APJUWGHYMAYPCC-KKSFZXQISA-N 439.924 4.586 0 1 IJAF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3cccc(C(=O)O)c3[nH]2)c1C=O 586968523 SPCISISVFNFYMS-UHFFFAOYSA-N 440.912 4.573 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc2nc(Cc3ccc(C)c(C(F)(F)F)c3)[nH]c2c1 587095507 HYVDUNDYLSWPGV-UHFFFAOYSA-N 425.476 4.511 0 1 IJAF O=C(O)c1ccc(OC[C@@]2(C3CC3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587345112 DVUSYIIWKWWZDR-OZXSUGGESA-N 448.446 4.816 0 1 IJAF COc1cc(OC)c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1OC 587351074 MEXBEDBSUQUBGX-NOZRDPDXSA-N 438.451 4.831 0 1 IJAF COc1ccc(OCc2cc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)ccc2OC)cc1 587442189 ITLBRWLIELWAKG-RLWLMLJZSA-N 432.472 4.780 0 1 IJAF Nc1ccc2c(c1)[C@@]1(C=C(C(F)(F)F)O2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587559225 ZRGODCBJGYGQLT-SIKLNZKXSA-N 441.361 4.670 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1ccc(-c3ccccc3)cc12 587597881 WQTPJRUPQBMBAF-KCWPFWIISA-N 435.435 4.868 0 1 IJAF Cc1nc(O)c(Br)cc1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587684603 ZDJFZDAZZLHJKX-WNWIJWBNSA-N 444.142 4.557 0 1 IJAF COc1ccc(-n2cc([C@@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)cn2)cc1 587762537 FUDHZFUYDSZUBM-YEJXKQKISA-N 430.321 4.580 0 1 IJAF CCOc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1COC(C)=O 587801642 MVTMQJFXWIGQDK-QKVFXAPYSA-N 436.321 4.674 0 1 IJAF Cc1c(CN=O)c2ccccn2c1[C@]1(c2ccc(F)cc2)NCCc2c1c(C(C)C)nn2C 962915406 IAPNSDPRUQWCPM-AREMUKBSSA-N 445.542 4.948 0 1 IJAF CN1C(=O)C[C@H]2CN[C@@H](c3ccccc3NC(=O)OCc3ccccc3)c3cccc1c32 963037842 YJZJUPRGADZNNK-BVZFJXPGSA-N 427.504 4.578 0 1 IJAF O=C(c1ccc(Br)cc1)N1CCC2(CC1)c1ccc(F)cc1C[C@@H]1CCCN12 963106406 RNGFJCJKVXODJX-FQEVSTJZSA-N 443.360 4.740 0 1 IJAF C[C@]1(c2ccccc2Br)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963175496 LYFHKXIVFABROK-NVXWUHKLSA-N 448.666 4.984 0 1 IJAF C[C@H](NC(=O)C1CC1)c1ccc(CN2CCc3cc(OC[C@H]4CC4(F)F)ccc3C2)cc1 1772590750 RYXVDBCGRHLWQE-GAJHUEQPSA-N 440.534 4.866 0 1 IJAF COc1cc(-c2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)cc(OC)c1OC 1857605103 AETALQXJZPGTNS-UHFFFAOYSA-N 445.397 4.988 0 1 IJAF CC(C)(O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)cc2cc(Cl)ccc21 1911586776 OVMGEAUNYFNFEZ-UHFFFAOYSA-N 438.959 4.740 0 1 IJAF C[C@@H](CCCC(C)(C)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356414688 NTIXPPFPXLYJCT-DZNLGPFISA-N 436.677 4.525 0 1 IJAF C[C@H](C1=NC[C@H](C)CC1=O)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356456353 AMBQASAUQJDWKU-BGNFGHJESA-N 427.629 4.871 0 1 IJAF CN(C)c1ccc(-c2ccnc3c2C[C@](C)(C(=O)Nc2ccc(F)c(Cl)c2)O3)cc1 61896432 WOSSHACUCCAMSO-HSZRJFAPSA-N 425.891 4.939 0 3 IJAF CC(=O)Nc1cc(C(=O)NCc2ccc3c(c2)OCO3)ccc1Sc1ccc(C)cc1 3049221 QDOJSFIOJBCBJM-UHFFFAOYSA-N 434.517 4.763 0 1 IJAF CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCC[P@@](=O)(O)CCCC 13470221 FEWXWECWZNLKLR-NVTZDDNGSA-N 430.566 4.639 0 1 IJAF CC(C)CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1O[C@@H]1CCCCO1 27315691 ZZZUFYFKMIQMJZ-UEVCKROQSA-N 430.497 4.506 0 1 IJAF Nc1ccccc1SC[C@H]1CO[C@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1 28127486 WOBSVVYLPWQEIY-KNQAVFIVSA-N 429.973 4.656 0 1 IJAF Cn1c(CC(=O)Nc2ccc(Cl)cc2)cs/c1=N\c1cccc(Br)c1 29125254 NALBUNXMJDHHMQ-PYCFMQQDSA-N 436.762 4.916 0 1 IJAF C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 40164294 NTIXPPFPXLYJCT-ADBHERFTSA-N 436.677 4.525 0 1 IJAF in-man O=C(Nc1cc(O)c2cc(S(=O)(=O)O)ccc2c1)Nc1nc2ccc(Cl)cc2s1 40812393 JJHHCRXFLMKYEJ-UHFFFAOYSA-N 449.897 4.699 0 1 IJAF N[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2F)C1 140326700 GTHLJKKDZJPZLZ-KGLIPLIRSA-N 426.442 4.798 0 1 IJAF [O-][n+]1ccccc1SCc1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 586968677 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440.565 4.995 0 1 IJAF COc1cccc(OCc2cc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)ccc2OC)c1 587442276 JNGLFIFKPIDQGZ-RLWLMLJZSA-N 432.472 4.780 0 1 IJAF CCOC(=O)[C@H]1CCN(Cc2ccccc2)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587512907 GLINTHOENGHVAP-UFHPHHKVSA-N 447.575 4.745 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(C(F)(F)F)nc2sccn12 587552567 AMYAUJOFBSCSRX-GUYCJALGSA-N 432.379 4.823 0 1 IJAF COC(=O)C[C@]1(c2cccc3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587592740 JXTZXMRHOUUHRT-RPLLCQBOSA-N 440.451 4.966 0 1 IJAF CCOC(=O)[C@H](Cc1ccccc1C)[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587595180 JQWRCVDYCNIRDB-XAJLNHFYSA-N 446.499 4.843 0 1 IJAF C[C@@]1(C23C[C@H]4C[C@@H](CC(C(=O)O)(C4)C2)C3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610121 PUCOPFQQQJPYKY-WAUODCHYSA-N 434.488 4.784 0 1 IJAF COc1ccc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2CCC(=O)O)cc1F 587622491 OAJDGFRXPGUDQX-UHFFFAOYSA-N 432.249 4.639 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCNc3c(Br)cccc32)N1 587683800 PDSYWICNGRULDB-XTZNXHDOSA-N 440.154 4.944 0 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CN(C)c1cccc(C(=O)N2CC[C@@H]3CC(=O)[C@@H](Cc4ccccc4)[C@@H]4CCC[C@H]2[C@@H]34)c1 211061793 IGGAWRWISUIPKW-ZMNIBILNSA-N 430.592 4.831 0 3 IJAF COc1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)cc(Br)c1O 28881883 WWGOQQDXKPUFNS-UHFFFAOYSA-N 437.403 4.625 0 1 IJAF CC(=O)Nc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 39199764 SXXSLMQONKKAHX-UHFFFAOYSA-N 435.518 4.830 0 1 IJAF C[C@H](O)[C@@H](C)OC(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C3CCCCCC3)C[C@@H]2N(C)C1 40373765 RPRVYTFKQFZVOD-ZSSVIXDRSA-N 438.612 4.809 0 1 IJAF Cc1cc(C)cc(Cn2nc3ccccc3c2-c2nc(CNC(=O)OC(C)(C)C)no2)c1 40394571 VVSDGKOZUVKQCA-UHFFFAOYSA-N 433.512 4.776 0 1 IJAF O=C(Nc1cccc(CN2CCN(Cc3ccc(O)cc3)CC2)c1)c1cc2ccccc2o1 45189226 QYPMJGFWHKBZTF-UHFFFAOYSA-N 441.531 4.709 0 1 IJAF CCCCOCCOC(=O)[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(C)C 82082757 JVYPZINRSUSZHW-QFIPXVFZSA-N 438.524 4.609 0 1 IJAF O=C(O)[C@@H]1CSc2c(-c3cccs3)c(Cc3cccc4ccccc34)c(CO)c(=O)n21 84713569 UCYPTLXUAOBYMK-IBGZPJMESA-N 449.553 4.545 0 1 IJAF CC[C@@H](Nc1ncnc2[nH]cnc12)c1cc2cccc(C)c2c(=O)n1-c1cc(F)cc(F)c1 88346146 OOOVYWZMEUEBLQ-GOSISDBHSA-N 446.461 4.807 0 1 IJAF Cc1ccc(Nc2ncc(C)c(-c3c[nH]c(C(=O)N[C@H](CO)c4cccc(C)c4)c3)n2)cc1 89469374 CASRARBEEOTSNY-HSZRJFAPSA-N 441.535 4.604 0 1 IJAF Nc1nc(-c2ccc(Cl)cc2)cc(-c2ccc([C@H]3NC(=O)c4ccccc4N3)cc2)n1 96909916 JNDLJTUNGKYNFT-JOCHJYFZSA-N 427.895 4.900 0 1 IJAF Cc1cc(OC[C@H]2CC[C@H](C(=N)N)CC2)cc(OS(=O)(=O)c2ccccc2Cl)c1 100841965 FIMQWVGQCTVGKN-IYBDPMFKSA-N 436.961 4.537 0 1 IJAF CCCCCO/C(O)=C1/C(C)=Nc2ncnn2[C@@H]1c1cc(Br)ccc1OC 103531205 XCQVBTJIOXKEDK-FXBHHXAOSA-N 435.322 4.721 0 1 IJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H](C)CNCc1ccccc1 114099485 GGHVZCHFXLKKQW-IBGZPJMESA-N 445.003 4.912 0 1 IJAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 138050567 FWCXELAAYFYCSR-STSLDUHJSA-N 432.645 4.765 0 1 IJAF O=C(O)c1cc(NC(=O)C(F)(F)F)c(C(=O)c2ccccc2)c(OCc2ccccc2)c1 138648906 JKPKWQGWDGCQGO-UHFFFAOYSA-N 443.377 4.696 0 1 IJAF COc1ccc(-c2c(Cc3ccc(/C=C/C(=O)O)cc3)c3ccc(O)cc3oc2=O)cc1 138954708 QHSSXUGHNFMAEJ-AWNIVKPZSA-N 428.440 4.863 0 1 IJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@@H]1C[C@@H]1c1ccccc1)C2 144984785 GCVMNXWBPNOEDR-TZIWHRDSSA-N 445.490 4.774 0 1 IJAF CC(C)n1nc(-c2cnc3[nH]cc(C(F)(F)F)c3c2)cc1C1CCN(C2COC2)CC1 146426324 LROXJGZSMIOABE-UHFFFAOYSA-N 433.478 4.604 0 1 IJAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN([C@H](C)c5ccccc5)C4)cc23)ccn1 147811463 PEBKRIXQTUMAAL-AUSIDOKSSA-N 439.563 4.889 0 1 IJAF COc1ccc(F)c(OC)c1[C@@H]1C[C@H](Cl)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 167244036 ILLYINPVJKGWKE-ZFWWWQNUSA-N 447.812 4.823 0 1 IJAF COc1ccc([C@@]2(O)CCN3C[C@@H]4c5ccccc5CCc5cccc(c54)[C@H]3C2)cc1OC 169319871 NWTXXRQTUUTBKR-ITLAICGJSA-N 441.571 4.973 0 1 IJAF CC(C)[C@@H](CO)NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1 169710622 OCKMAJRMNXQSNX-UXHICEINSA-N 438.549 4.748 0 1 IJAF COC1CCC2(CC1)Cc1ccc(-c3cnc4[nH]cc(C)c4c3)cc1[C@]21N=C(C)C(N)=N1 205460452 MQZGUSZHWAGWJN-NSBKXYHSSA-N 427.552 4.654 0 1 IJAF COc1ccc2c(c1OC)-c1cc(ccc1O)CCC(=O)O[C@@H]1C[C@@H]2N2CCCC[C@@H]2C1 238757829 RYMSMTOEKVDTDB-LQWHRVPQSA-N 437.536 4.624 0 1 IJAF endogenous,in-man CC(=O)Oc1ccc2c(=O)c(-c3ccc(NC(=O)COc4cccc(C)c4)cc3)coc2c1 473090924 QJCCJLVTBVCRTD-UHFFFAOYSA-N 443.455 4.711 0 1 IJAF O=C(C[C@]1(O)c2ccccc2-c2nc3ccccc3nc21)c1ccc(Br)cc1 473135331 OBHDCHGTVOUIHQ-QHCPKHFHSA-N 431.289 4.882 0 1 IJAF CCCCc1cc(=O)oc2cc(OCc3nc4cc(Br)ncc4[nH]3)ccc12 586918108 IQIQMCLCWPNASP-UHFFFAOYSA-N 428.286 4.748 0 1 IJAF N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587081279 YYVPMYFHCGJCGP-NSHDSACASA-N 429.780 4.989 0 1 IJAF CCCCNS(=O)(=O)c1ccc2nc([C@@H](C)c3ccccc3C(F)(F)F)[nH]c2c1 587099111 XVABUQBNNRMFDN-ZDUSSCGKSA-N 425.476 4.812 0 1 IJAF O=C(O)c1cc(C(F)(F)F)ccc1-c1nc2cccc(I)c2[nH]1 587109396 OJNMFDZFZRJVKN-UHFFFAOYSA-N 432.139 4.552 0 1 IJAF O=C(CSCc1nc2c(Br)ccnc2[nH]1)Nc1ccc(C(F)(F)F)cc1 587112598 AXIYHIHHPKNFRC-UHFFFAOYSA-N 445.264 4.611 0 1 IJAF CCOC(=O)[C@]1(c2ccc(Br)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587506192 WPDUZGPAEJBHQW-JOCHJYFZSA-N 429.310 4.752 0 1 IJAF COc1ccc(Br)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587537944 BXTCZHXIDYBTKX-NQIIRXRSSA-N 427.250 4.866 0 1 IJAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(Br)cc1O 587538505 FHFBLEUSFFPWOW-GHTZIAJQSA-N 443.249 4.572 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1(C)C 587581176 GOPGBINGKHWLJT-UUOWRZLLSA-N 425.481 4.512 0 1 IJAF COc1ccc2nc(OC)c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2c1 587589176 VZBKKALAGDOORK-URXFXBBRSA-N 429.428 4.661 0 1 IJAF C[C@]1(c2ccc(OC3CCOCC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587607389 HBWXPOIYQADTFN-JYFHCDHNSA-N 432.472 4.827 0 1 IJAF O=C1c2ccsc2[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccsc21 587620321 XYYXWUPKPSKFTN-UZUQRXQVSA-N 432.478 4.965 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@H]2[C@@H]3C[C@H]2N(C(=O)OC(C)(C)C)C3)N1 587776650 XNUMSWTTWLWJSQ-WKJZKWRFSA-N 439.369 4.593 0 1 IJAF Cc1c(C(=O)O)[nH]c2c1[C@@]1(CC(C)(C)C2)N[C@H](C)Cc2cc(Br)c(F)cc21 587792007 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CCCOc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc2nc(N)oc12 587747137 PFUDHNVSPVXLTF-YPMLDQLKSA-N 434.309 4.724 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(C(=O)OC(C)(C)C)C[C@H]2C)N1 587762553 SVRSXXYHVTTYGG-IZDJOXEWSA-N 427.358 4.595 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C2CCN(C(=O)OC(C)(C)C)CC2)N1 587770783 USFUGBQIGAEWJX-YEJXKQKISA-N 441.385 4.985 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cncc(C(=O)O)c3)cc2)N1 587772732 GLJJKKMUXWPUBO-XUSGNXJCSA-N 441.300 4.972 0 1 IJAF CCOC(=O)Cc1cccc(CC[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587798198 OHYCUVXFROEMMY-KUHUBIRLSA-N 434.349 4.902 0 1 IJAF COc1ccc([C@@]2(CCCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587808054 NEOGSPPVEAGLJU-YEJXKQKISA-N 436.321 4.630 0 1 IJAF COc1cc(OC)c(OC)cc1C[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587808700 QNXIYWUPSJOOPH-LAJNKCICSA-N 438.337 4.606 0 1 IJAF COCCn1c(C)c(C)c([C@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)c1C 962647021 VMVWSTCLVNKWCX-LBNVMWSVSA-N 429.608 4.896 0 1 IJAF CC(=O)CSCCSC[C@]1(C)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962948486 AEJJTMFBJHKZIR-IBGZPJMESA-N 447.588 4.627 0 1 IJAF C[C@@]1(c2cccc3c2OC(F)(F)O3)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962950986 FTWBYTJTYYJLRI-LJQANCHMSA-N 441.396 4.942 0 1 IJAF COc1ccccc1[C@]1(CCc2ccccc2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963234825 VLBHPCCDIFLPBH-LSYYVWMOSA-N 438.527 4.719 0 1 IJAF C[C@H](c1cccc(NC(=O)c2ccccn2)c1)N1CCC(C(=O)NC2CCCCC2)CC1 1772628865 DVAJJXLJQLFVKP-LJQANCHMSA-N 434.584 4.556 0 1 IJAF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CCC2=C3[C@H](O)[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 2356509628 WHUHGDKCTXRPAK-KFOPGFGTSA-N 446.672 4.611 0 1 IJAF Cc1cc([C@@H]2[C@H](C(C)C)CC[C@]2(C)CC(=O)O)c2c(c1Br)O[C@H](C)NC2=O 2356672076 VXOZBGHKRBOOAB-JBVFKMRFSA-N 438.362 4.856 0 1 IJAF O=C(c1[nH]c(C(F)(F)F)nc1-c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 199391877 MAWXSQJKPULITI-JXMROGBWSA-N 440.469 4.567 0 3 IJAF O=C(N[C@H]1CCCC[C@@H]1O)c1c(-c2ccccc2F)noc1-c1ccc(Cl)cc1F 775042 LUIMEAGUVARNML-ROUUACIJSA-N 432.854 4.974 0 1 IJAF CCCN1CCN(c2ncnc3sc(C(=O)Nc4ccc(F)cc4Cl)c(C)c23)CC1 2931469 LPHZWASFNRVAOB-UHFFFAOYSA-N 447.967 4.577 0 1 IJAF CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4050829 GUQJHEGHAHSETN-FTFYMLIESA-N 442.559 4.969 0 1 IJAF CCCCC1(CCCC)Oc2cccc(N(CCCN)C(=O)c3ccc(CN)cc3)c2O1 26486442 UJSVDCBGZRCFNP-UHFFFAOYSA-N 439.600 4.989 0 1 IJAF Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCN(Cc3ccccc3)CC2)n1 26725965 XGMKXFYSDRBOQV-UHFFFAOYSA-N 428.515 4.566 0 1 IJAF CCO[C@H](Cc1ccc(OCCN2CC=C(c3ccccc3Cl)CC2)cc1)C(=O)O 40408942 VXPOGOZJNPRXID-HSZRJFAPSA-N 429.944 4.540 0 1 IJAF COc1cc2c(cc1OC)C1=NN(C(=O)Nc3ccc(C)cc3C)[C@@H](c3ccncc3)[C@H]1C2 72183514 KUIUWJIDHSFJEX-CPJSRVTESA-N 442.519 4.881 0 1 IJAF CN(CCc1ccccc1)C[C@@H](O)COc1ccc(F)cc1C(=O)CCc1ccccc1 73196920 ZVYJUQGXDYSYFB-XMMPIXPASA-N 435.539 4.555 0 1 IJAF COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccc(F)cc2)[C@@H](CO)N3C)cc1 95878552 DOLRKYFICSCRNF-DFCKQENNSA-N 446.522 4.515 0 1 IJAF 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4.813 0 1 IJAF CCOC(=O)c1cc(Br)c2[nH]c(-c3ccc(N)cc3C(F)(F)F)nc2c1 587095502 HJHKAHDGEDYDFS-UHFFFAOYSA-N 428.208 4.770 0 1 IJAF O=S(=O)(Nc1ccccc1F)c1cccc(-c2nc3cccc(Br)c3[nH]2)c1 587153996 IOPQLMDGSTVTLF-UHFFFAOYSA-N 446.301 4.932 0 1 IJAF CC(C)(C)OC(=O)N[C@@H](c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)C1CCCC1 587224308 GZSOCJIFEKATMS-OAHLLOKOSA-N 447.479 4.612 0 1 IJAF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3cc(Br)cnc3[nH]2)c(O)c1 587241189 XDQMTBCYYKVCLZ-UHFFFAOYSA-N 437.297 4.583 0 1 IJAF CCc1cc2c(cc1O)OC=C(c1nc(C)cs1)[C@@]21Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587450817 LCSDSTCMEYZBJK-CRICUBBOSA-N 447.512 4.805 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(S(=O)(=O)CC(F)(F)F)cc1)CC2=O 587462453 QGVFYLQYHAMNKU-HXUWFJFHSA-N 442.455 4.561 0 1 IJAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)[C@H](c1ccc(O)cc1)Oc1ccccc12 587535014 HUYMYOCILUYHKI-RPLLCQBOSA-N 426.468 4.835 0 1 IJAF COc1cc(Br)ccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587541745 UYGTZWBVDXRNIU-NQIIRXRSSA-N 427.250 4.866 0 1 IJAF O=C(O)CCn1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587580903 ZXWYACZFFRDGFP-WIOPSUGQSA-N 429.428 4.525 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](Cc2nc3ccccc3[nH]2)(C(F)(F)F)N1 587700396 AYXYMEMYMJIYAW-YPMLDQLKSA-N 442.254 4.999 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1c(N)cccc12 587748230 VVOGROZSYOPJGI-SPSFWMDKSA-N 437.312 4.541 0 1 IJAF COc1ccc(-n2ncc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c2C)cc1 587765852 UPOXQCNDQPGVLC-XUSGNXJCSA-N 430.321 4.715 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)N1 587836574 ALRSPXLSGKNCPQ-XTCJLCLGSA-N 446.316 4.583 0 1 IJAF COc1ccc(Nc2nccc(N3CCN(c4ccnc5cc(Cl)ccc45)CC3)n2)cc1 653866626 MRRGTNVNHRWAIZ-UHFFFAOYSA-N 446.942 4.757 0 1 IJAF COc1cc(-n2c(/C=C/c3ccc(F)cc3)nc3ccccc3c2=O)cc(OC)c1OC 653916435 ZWKPLHLIFSTUQI-JLHYYAGUSA-N 432.451 4.721 0 1 IJAF CC(C)c1ccccc1NC(=O)C[C@]1(C)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962986574 DFBGEDNMMYRHSQ-VGSWGCGISA-N 436.886 4.585 0 1 IJAF CC[C@@]1(C2CCN(C(=O)OC(C)(C)C)CC2)NCCc2cnc3c(OC)cccc3c21 963047885 QDRVJCNMCUPFFG-VWLOTQADSA-N 425.573 4.642 0 1 IJAF C[C@@H](CC1CCOCC1)[C@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963416197 NHNWDARXVFDYOS-XPEQFSOGSA-N 446.547 4.814 0 1 IJAF COc1cc2c(cc1OC)C(=O)[C@H](CC1CCN(Cc3ccc4cccc(O)c4n3)CC1)C2 1141021349 DIRWKSCWOCKTCI-HXUWFJFHSA-N 446.547 4.615 0 1 IJAF CCN(CC)CCCOc1c(-c2cc(OC)c(OC)c(OC)c2)oc2ccccc2c1=O 1772599951 AJMWFSMDQFXGPJ-UHFFFAOYSA-N 441.524 4.597 0 1 IJAF COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(Cc2ccc3c(c2)OCO3)CC1 1857563644 QIUVIPQCACQBOZ-UHFFFAOYSA-N 430.932 4.535 0 1 IJAF CN1CCC(Nc2cccc(-c3nc4ccc(OCCCN5CCCC5)cc4o3)c2)CC1 1857628413 LKJHXIBCNZAWKC-UHFFFAOYSA-N 434.584 4.866 0 1 IJAF CCCOCc1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3 13530091 TUBADQUIXAKXCU-UHFFFAOYSA-N 440.543 4.918 0 1 IJAF COc1ccc(-c2coc3cc(OC/C=C(\C)CC[C@H](O)C(C)(C)O)ccc3c2=O)cc1 14488291 AQMCMECFWIVQQR-VRBZIXIWSA-N 438.520 4.706 0 1 IJAF CC(=O)NCc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F 28711194 QSBVMKCHOMJCFO-UHFFFAOYSA-N 427.401 4.944 0 1 IJAF O=C1NC(=O)/C(=C/c2ccc(C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)cc2)S1 28953923 XANYDTDNPVDRJP-APSNUPSMSA-N 443.456 4.665 0 1 IJAF Cn1ccc2ccc(-c3cccc(-n4cc(-c5ccc6c(c5)CCNC6=O)c(N)n4)c3)cc21 45387548 BMZVUCHNAOGFOV-UHFFFAOYSA-N 433.515 4.566 0 1 IJAF Cc1cccc2c1CC[C@]1(CCc3ccc(-c4cccc(C#N)c4)cc3[C@]13N=C(N)N(C)O3)C2 146794629 VUJFGKUKYCVRTC-FQLXRVMXSA-N 448.570 5.000 0 1 IJAF O=C(NCc1ccncn1)c1cnc(Oc2ccc3c(c2)CC[C@H](c2ccccc2)O3)s1 169710470 GGTMRZVVMDXYLC-HXUWFJFHSA-N 444.516 4.722 0 1 IJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc(F)c(F)c(F)c3[nH]2)C[C@H]2CCCC[C@@H]21 586959490 LEGSFAYMARENKD-DQYPLSBCSA-N 435.471 4.675 0 1 IJAF CCOC(=O)Cc1ccc2nc(C[S@](=O)C(c3ccccc3)c3ccccc3)[nH]c2c1 586961549 VWWWXAIIJGWCMN-HKBQPEDESA-N 432.545 4.707 0 1 IJAF CCCc1nc(-c2nc3ncc(Br)c(Cl)c3[nH]2)nn1-c1ccccc1F 587156758 RJHSLIATSLTWKZ-UHFFFAOYSA-N 435.688 4.713 0 1 IJAF Fc1cc2[nH]c(/C=C\c3cccc(I)c3)nc2cc1-n1cccn1 587185218 ZLJFSEUULDRBRL-WAYWQWQTSA-N 430.224 4.663 0 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O=C(O)c1ccc(-c2cnc(C(=O)CCc3ccc(COc4ccccc4)cc3)o2)nc1 29136190 QJKRAMFQMUMXJK-UHFFFAOYSA-N 428.444 4.829 0 1 IJAF CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)[C@@](C)(C(=O)OC)c1ccccc1 38149624 GXMQHNQBWIJYMO-GOSISDBHSA-N 449.391 4.914 0 1 IJAF COCCn1c(-c2ccoc2)nc2c(NCCc3ccc(Cl)cc3Cl)ncnc21 82189114 RQIKOCJTMHQONE-UHFFFAOYSA-N 432.311 4.694 0 1 IJAF CN1c2ccc(-c3ccccc3)cc2[C@@H]2[C@@H](CCN2C(=O)Nc2ccccc2F)[C@@H]1CO 95877524 XRAYVJPNGWLQEO-LQGLAIQGSA-N 431.511 4.899 0 1 IJAF C[C@@]1(c2ccccc2)CC(c2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2)=NO1 103216813 YXADCYLGIOPAOO-DEOSSOPVSA-N 435.430 4.967 0 1 IJAF O=[N+]([O-])c1cn2c(n1)O[C@@H](COCc1ccc(-c3ccc(OC(F)(F)F)cc3)cc1)CC2 115603846 YXWALFWDXOZXLM-GOSISDBHSA-N 449.385 4.725 0 1 IJAF CO[C@]1([C@@H]2CSC(=O)N2C)C[C@H]2C[C@@H](CC[C@H](C)/C=C/C=C\CC/C(C)=C\C(=O)O2)O1 169293053 DELQCWMNIIUJIV-PZBXQPOESA-N 449.613 4.856 0 1 IJAF COc1ccc([C@H](N)CCCCCC[C@@H]2NCCc3cc(OC)c(OC)cc32)cc1OC 169325297 ARUFORVWMJBKLU-YADHBBJMSA-N 442.600 4.948 0 1 IJAF 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437.584 4.583 0 1 IJAF CCCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncccc1C(=O)O 13832832 ZVAFXUKVSGFEAS-UHFFFAOYSA-N 442.523 4.824 0 1 IJAF CC(C)(C[C@@](O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F)c1cccc2c1OCC2 34633698 DKFBPHVUBSXDJB-HSZRJFAPSA-N 431.454 4.598 0 1 IJAF CC(C)CCc1c(-c2ccc(OCc3ccccc3)cc2)cnc2c(-c3nnn[nH]3)cnn12 34820081 BAUMYZYNVBGKCY-UHFFFAOYSA-N 439.523 4.744 0 1 IJAF COc1ccc([C@@H]2/C=C/CN(C(=O)CC(C)(C)C)CC(=O)N2Cc2ccc(F)cc2)cc1 36388481 HZWZDUFWKILHQC-NFOSPISASA-N 438.543 4.739 0 1 IJAF Cc1ccc(O)cc1Nc1ccnc2cc(-c3csc(CN4CCN(C)CC4)n3)ccc12 45192382 OMJQXAVHLHSSMR-UHFFFAOYSA-N 445.592 4.863 0 1 IJAF c1cc2c(N3CCN(C4CC4)CC3)nc(-c3ccnc(NC4CCCCC4)c3)cc2cn1 58592542 AIDDIHXAPHOOIY-UHFFFAOYSA-N 428.584 4.721 0 1 IJAF O=C(c1ccc(C(F)(F)F)cc1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(F)cc1 103226486 SCNXHXZXRGTXIG-QHCPKHFHSA-N 440.396 4.657 0 1 IJAF CCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1csc(-c2ccc(Cl)cc2)n1 103280968 SITHCODSMDKIPW-IBGZPJMESA-N 446.956 4.825 0 1 IJAF 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CC(C)(C)OC(=O)N1CC[C@@H]([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1 587342069 YPKWZTBRQIWRIM-HKGBXIQFSA-N 441.499 4.906 0 1 IJAF O=C1c2ccc(O)cc2O[C@@](Cc2cc3ccccc3o2)(C(=O)O)[C@@H]1c1ccc(F)cc1 587348510 CUMKDVSYHWLKLF-RCZVLFRGSA-N 432.403 4.703 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CCCC[C@H]1S(=O)(=O)c1ccc(C)cc1)CC2=O 587488969 UCFFLEIZHZFDOC-VWNXMTODSA-N 428.550 4.774 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCNc1ccc(Br)cc12 587548604 VFBBXJRWTUVGSJ-KNQAVFIVSA-N 438.277 4.827 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2cccc(CO)n2)cc1 587585260 BUKGLURQLJEJAL-ZEQKJWHPSA-N 425.440 4.649 0 1 IJAF Cc1c(C(=O)O)[nH]c2c1[C@@]1(CC(C)(C)C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587589298 NVRFTIYKFKBAJC-KBMIEXCESA-N 433.460 4.556 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc[nH]2)(c2cc(Cl)ccc2N)N1 587693612 DZSABOUEUCYXCM-PRWKNARSSA-N 434.740 4.978 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2ccccn2)(C(F)(F)F)N1 587707316 SYAGJBUQVXQECP-BMLIUANNSA-N 431.227 4.548 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccn2-c2ccc(C(=O)O)cc2)N1 587756533 RUPCCHLNPWMHOF-FKIZINRSSA-N 429.289 4.701 0 1 IJAF CCCCCN1C(=O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587772481 VOCYRNXCYKCHGV-RCDICMHDSA-N 431.349 4.903 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(C(=O)OC(C)(C)C)CC23CC3)N1 587776246 VTYOODZEGCAZKZ-ZSEKCTLFSA-N 439.369 4.739 0 1 IJAF COc1ccc(C)cc1[C@@]1(CCC(=O)O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587807411 NHASEYGIPDDZIE-YEJXKQKISA-N 436.321 4.548 0 1 IJAF COc1ccc(C2(c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)CC3(CCC3)C2)cc1 587934905 HZWDPVDAJKYBQZ-UHFFFAOYSA-N 441.535 4.881 0 1 IJAF COc1ccc(C[C@@H](OC(C)=O)c2ccc3c(c2OC)C=CC(C)(C)O3)c(F)c1OC 653771313 CUXHOLBAMBURCM-HXUWFJFHSA-N 430.472 4.883 0 1 IJAF Cc1nc2ccc(C(=O)O)cc2c(Cl)c1CC[C@]1(C)NCCc2c1c(C(C)C)nn2C 962916023 WNZBZCPXWBHCEX-DEOSSOPVSA-N 440.975 4.745 0 1 IJAF COC(=O)COc1ccc2c(c1)OC1(CCCCC1)C[C@]21NCCc2c1sc(C)c2C 963016389 YNQDIXNUFMJERU-VWLOTQADSA-N 441.593 4.791 0 1 IJAF COC(=O)C(=O)C[C@]1(c2cc(Cl)ccc2Cl)c2c(F)cccc2C[C@@H]2CCCN21 963111456 OBVKPGJZMQZSHU-NYHFZMIOSA-N 436.310 4.529 0 1 IJAF CCOC(=O)CC[C@]1(c2ccc3ccccc3c2)N[C@H](C)Cc2c(OC)ccc(OC)c21 963639353 UZXLKDKSBWRWHP-DNOBIOAJSA-N 433.548 4.978 0 1 IJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(C)CC(=O)C(F)(F)Cl 963862772 GTZPUPGYZOXBLZ-VLIAUNLRSA-N 445.890 4.638 0 1 IJAF C[C@H](CO)CCC(=O)[C@H](C)[C@@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356519528 GDKGOXUWEBGZBY-JTSLSYJUSA-N 430.629 4.719 0 1 IJAF CO[C@H]1O[C@@H](OC)C2=CC[C@@H]3C(C)(C)CC[C@H](OC(=O)C=Cc4ccc(O)cc4)[C@]3(C)[C@@H]21 2356536139 FZYIOYOCNWGODI-UAWIGXITSA-N 442.552 4.681 0 1 IJAF CN(C)c1ccc(-c2ccnc3c2C[C@@](C)(C(=O)Nc2ccc(F)c(Cl)c2)O3)cc1 61896433 WOSSHACUCCAMSO-QHCPKHFHSA-N 425.891 4.939 0 3 IJAF COc1ccc(CNc2nc(-c3ccc(C(=O)N(C)C)cc3)nc3ccccc23)c(OC)c1 4268411 LATAUOIADSTLRG-UHFFFAOYSA-N 442.519 4.628 0 1 IJAF CC[C@@H]1CCCCN1C(=O)[C@@H]1CC(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1 4799943 JIKLNGYWLDDBOL-RZPHLTDDSA-N 436.552 4.589 0 1 IJAF COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)c(Cl)c1 13470585 BTNACNKAGUTBQT-VQHVLOKHSA-N 431.941 4.836 0 1 IJAF COc1ccc(COCCSc2nc([C@H](C)c3c(F)cccc3F)c(C)c(=O)[nH]2)cc1 28863025 ALBYSWLYZLYNNT-CQSZACIVSA-N 446.519 4.826 0 1 IJAF CC(C)c1ccccc1S[C@@H]1C(=O)C[C@@](CCCCC(N)=O)(c2ccccc2)OC1=O 36140308 GCDTUSORPGJHSS-NOZRDPDXSA-N 439.577 4.728 0 1 IJAF CCN(CCCCCCCC(F)F)CCC[C@@H](O)c1ccc(NS(C)(=O)=O)cc1 40620257 LCTQVCAUJPMWMJ-HXUWFJFHSA-N 434.593 4.799 0 1 IJAF CNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)csc12 63298099 ULHGAQSVFPOUDY-UHFFFAOYSA-N 449.511 4.997 0 1 IJAF Cc1ccccc1CNc1ncnc2c1nc(-c1cccc(O)c1)n2CCc1ccccn1 82180143 AHTNUDDPVYZEDF-UHFFFAOYSA-N 436.519 4.757 0 1 IJAF Cc1ccc(-c2nc(COc3ccc(C[C@H]4CO[C@@](C)(C(=O)O)OC4)cc3)c(C)o2)cc1 101191798 WUKYFNNLDRLESQ-FEHRVWHQSA-N 437.492 4.544 0 1 IJAF O=C1[C@H]2[C@H](CN(C(=O)Nc3ccccc3)[C@H]2c2ccc(Cl)cc2)C(=O)N1c1ccccc1 102240482 UKYOYMVRPBFSOZ-FKBYEOEOSA-N 445.906 4.735 0 1 IJAF CC(C)c1nc2c(c(Nc3ccc(N)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2 145098678 DYSTZSCYZCNRMY-UHFFFAOYSA-N 442.489 4.945 0 1 IJAF CC(C)c1ccc(NC(=O)[C@H](CC(=O)c2cccc3c2CCCC3)N2CCOCC2)cc1 169333869 YMLSFSWFXRKQMW-VWLOTQADSA-N 434.580 4.601 0 1 IJAF Cc1cccc(Br)c1N1C[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)CC1=O 205767033 LUUQMIIXUVRUQV-LBPRGKRZSA-N 441.247 4.768 0 1 IJAF COc1ccc(-c2nc([C@H](F)S(=O)(=O)c3cccc(Cl)c3)nc3ccsc23)cn1 299839274 SBQYMPLWLDNIJE-GOSISDBHSA-N 449.916 4.857 0 1 IJAF CC(C)(C)c1ccc2nc(-c3sccc3S(=O)(=O)NCc3cccs3)[nH]c2n1 586946935 WGWYOBOLEPEBIF-UHFFFAOYSA-N 432.596 4.524 0 1 IJAF CC(C)(C)OC(=O)Nc1ccc(Cc2nc(-c3nc4ccc(C(N)=O)cc4[nH]3)cs2)cc1 587013837 BWMGLNABBDHDCL-UHFFFAOYSA-N 449.536 4.723 0 1 IJAF COc1cc2nc([C@@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)[nH]c2cc1C 587140044 ADAGNGITZBDKHX-GOSISDBHSA-N 439.940 4.738 0 1 IJAF COc1ccc(-c2nnc(-c3ccc4nc([C@@]5(N)C[C@H]5c5ccccc5F)[nH]c4c3)o2)cc1 587157361 SXFURZOTYPKVTD-AVRWGWEMSA-N 441.466 4.769 0 1 IJAF C[C@]1(c2ccc(N3CCCC3)nc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330915 GGDOHSGPSKLDMM-RCZVLFRGSA-N 436.458 4.940 0 1 IJAF C[C@@]1(c2cccc(N3CCOCC3)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337831 BPOKWPWQLYGFCG-RSXGOPAZSA-N 433.479 4.642 0 1 IJAF COc1c(Br)cc(Br)cc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587377837 PBXWYFWIWNQSBK-OAHLLOKOSA-N 441.119 4.817 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1cc(Br)c(OC(C)C)c(OC)c1)[C@@H](C2)C3=O 587412489 IJQQKDGVHJSEOY-VBKZILBWSA-N 433.298 4.742 0 1 IJAF CCOC(=O)[C@]1(c2ccc(Oc3ccccc3)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444274 YUUNUNRIOMAKBB-QFQXNSOFSA-N 430.456 4.694 0 1 IJAF CC(C)(C)OC(=O)Nc1cccnc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577641 LDFFRDBNQPEQPD-GCJKJVERSA-N 434.448 4.837 0 1 IJAF COc1ccc([C@]2(Cc3cccnc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587587643 PEVFKQIJBBVYIA-IGKIAQTJSA-N 439.467 4.896 0 1 IJAF CCCOc1ccc([C@@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587594710 HSDAXHLFSXUBLU-JYFHCDHNSA-N 448.471 4.903 0 1 IJAF COc1cc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)ccc1OC(F)F 587658130 HKVCHVDENBFTQX-UHFFFAOYSA-N 440.377 4.501 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)C(F)(F)F)(c2ccccc2)N1 587705890 ODFGXXRIWQCTSH-ADLMAVQZSA-N 430.239 4.888 0 1 IJAF COc1ccc([C@]2(CCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)c1 587809864 RJEXRKKQUCXRLX-ASSNKEHSSA-N 436.321 4.548 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(CCC(=O)c2ccccc2)N1 587829610 RLCKUFPCCLPURS-PEBXRYMYSA-N 448.332 4.846 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1cc(C(F)(F)F)nc2ncnn12 587855722 QXWBYVRHLWAOCY-UHFFFAOYSA-N 443.216 4.701 0 1 IJAF COc1cccc(-c2cc(O)n(-c3nc(-c4ccc(F)cc4NC(C)=O)cs3)c2O)c1 587944099 BEUINOLUXUFDTD-UHFFFAOYSA-N 439.468 4.785 0 1 IJAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@]2(CCCc3ccc(Cl)nc32)N1 963185787 QDZWZCQPZZFNPI-KPZWWZAWSA-N 431.241 4.586 0 1 IJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(Cl)ccnc2F)N1C(=O)c1ccccc1 963447655 LXONVHXZWHKCBJ-GHTZIAJQSA-N 449.869 4.597 0 1 IJAF Cc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C3CCCC3)[C@H]2c2ccc(F)cc2)c1 1857616401 MLTXMMPCYMQREL-PKTZIBPZSA-N 446.526 4.637 0 1 IJAF CC(C)=CC(=O)N[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C([C@H](C)N(C)C)=CC[C@H]4[C@@H]3CC[C@H]2[C@@H]1O 2356556924 UBWMSSICUOCSHT-DJWIQIHTSA-N 442.688 4.937 0 1 IJAF COc1ccc(CNc2ncnc3ccc(-c4ccc(C(=O)N(C)C)cc4)cc23)c(OC)c1 4264918 IALFGRACFUYULM-UHFFFAOYSA-N 442.519 4.628 0 1 IJAF COc1cc2nc(N(C)CCC(c3ccccc3)c3ccccc3)nc(N)c2cc1OC 13782864 BLUONAREVSMXCN-UHFFFAOYSA-N 428.536 4.888 0 1 IJAF CNC(=O)c1ccccc1-c1ccc(CNc2ncccc2NC(=O)CC(F)(F)F)cc1 28520753 FIVROYBZYNGYOY-UHFFFAOYSA-N 442.441 4.611 0 1 IJAF C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@@H]1CC[C@]2(O)/C=C\I 40662863 KIUMLVBHJJIUCE-WGXANIJKSA-N 426.338 4.808 0 1 IJAF C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1 43065889 GLSCKISDOLHCSX-OAQYLSRUSA-N 434.605 4.859 0 1 IJAF CC(C)[C@H](NC(=O)c1cc2c3ccccc3n(CCCc3ccccc3)c2cn1)C(=O)O 49112984 QDWBHLQUCXCRBI-DEOSSOPVSA-N 429.520 4.661 0 1 IJAF COCCCNC(=O)c1cnc(N2CCCCC2)nc1-c1ccc(-c2ccccc2)cc1 82153491 KKYJNJRZQWERDO-UHFFFAOYSA-N 430.552 4.567 0 1 IJAF CN(C(=O)Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc21)c1ccccc1 84690892 LTCRXWYFQBWPGR-UHFFFAOYSA-N 442.393 4.823 0 1 IJAF CC(C)C[C@H](C(=O)N1CCC[C@H]1c1nccs1)N(C)C(=O)C[C@@H](C)C(Cl)Cl 85662540 ANUFTPMAINMTEZ-QLFBSQMISA-N 434.433 4.510 0 1 IJAF biogenic CC(C)n1ccc2cc(S(=O)(=O)c3ccc4c(c3)c3c(n4C)C[C@H]4CC[C@@H]3N4)ccc21 96175258 HXXHCSQSWMUQQH-UTKZUKDTSA-N 433.577 4.896 0 1 IJAF COc1ccc2c(c1OC)[C@@H]([C@H]1C=C(C)C(=O)O1)N(C)c1c-2ccc2cc3c(cc12)OCO3 140173070 RXLNHGYZHDWPSP-ZJSXRUAMSA-N 445.471 4.615 0 1 IJAF CSc1ccc(Cl)c(C(=O)Nc2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)c1 168305632 CXPVDRWJCOURFC-UHFFFAOYSA-N 439.968 4.867 0 1 IJAF Cc1cc(O)n(-c2ccccc2C(=O)OC[C@H]2CCCN(CCCc3ccccc3)C2)c1O 169729229 WPKALGKPVJMLCA-QFIPXVFZSA-N 448.563 4.699 0 1 IJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1cccc(F)c1 299887196 YKMOIOVLUWQHCQ-RIKAJTTJSA-N 441.499 4.765 0 1 IJAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)CC2)cc1 586954473 DAEWVCBCQWDKHB-UHFFFAOYSA-N 441.450 4.598 0 1 IJAF O=C(Nc1nc(Cc2nc3cc(Br)cc(F)c3[nH]2)cs1)c1cccs1 587019617 PJECWHJFRQYUKP-UHFFFAOYSA-N 437.319 4.826 0 1 IJAF O=c1cccc(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)n1CCOc1ccccc1Cl 587064217 PBBFAJXEYIUHTD-UHFFFAOYSA-N 437.780 4.680 0 1 IJAF O=S(=O)(Nc1ccccc1-c1nc2c(F)c(F)c(F)c(F)c2[nH]1)c1ccc(F)cc1 587170721 GROMNLUYJLDBDO-UHFFFAOYSA-N 439.365 4.726 0 1 IJAF COC(=O)c1oc2c(c1C)[C@@]1(CCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587348005 CIQIINIIHACQQH-SQJMNOBHSA-N 436.435 4.810 0 1 IJAF CCOC(=O)C[C@]1(c2cccc(OCc3ccccc3)c2)CC(=O)c2cc(C)cc(N)c2O1 587399880 NEQGVRMSTRMDTC-MHZLTWQESA-N 445.515 4.970 0 1 IJAF COc1cc2c3c(c1)O[C@](C)(c1c(Br)[nH]c(-c4ccncc4)c1C)[C@@H](C2)C3=O 587419761 ZKDDXKWOPJVEPH-NYHFZMIOSA-N 439.309 4.819 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1nc(N(C)C)n(-c3ccccc3)c1Cl)CC2=O 587460117 GKNANVNAESOBCE-IBGZPJMESA-N 425.916 4.956 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(CCC(=O)O)=COc2ccc(Cl)cc21 587460303 GZUYXBIOODKZIM-QHCPKHFHSA-N 428.868 5.000 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)Nc2c(Br)cc(Cl)cc21 587460598 USLYWOYDCTXKJR-IBGZPJMESA-N 436.689 4.573 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1cc(C(F)(F)F)ccc1N(C)CC(=O)O)CC2=O 587464539 SHLNRVPBKJYYBG-IBGZPJMESA-N 437.414 4.591 0 1 IJAF CC(C)(C)OC(=O)N1CCCC[C@@H]1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582869 ONAHWDUJIBSMQT-ZWDAVXSWSA-N 425.481 4.512 0 1 IJAF CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1C[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587596022 QQDVVLAWYWZAGW-YUHVURDYSA-N 437.492 4.512 0 1 IJAF O=C(O)CC[C@@]1(CCC(=O)c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603657 OOXCXPGOCPCPMO-JYFHCDHNSA-N 446.455 4.621 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C(=O)O)cc2Br)N1 587676614 HRXYPOKJSHAIOL-ZKANADHPSA-N 443.110 4.673 0 1 IJAF Cc1nc(O)c(Br)cc1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587684602 ZDJFZDAZZLHJKX-RBHXEPJQSA-N 444.142 4.557 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccnc2NC(=O)OC(C)(C)C)N1 587742782 MNYISKCITHCDQS-PIGZYNQJSA-N 436.325 4.954 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H]3CN(C(=O)OC(C)(C)C)CC[C@H]32)N1 587776269 WHRPCPJXRQLHIU-IPSQOMKASA-N 439.369 4.595 0 1 IJAF CCOC(=O)C[C@@]1(CCc2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587795357 IOUZQEZLBLVFDJ-IVZQSRNASA-N 434.349 4.904 0 1 IJAF CCOC(=O)[C@H](C)[C@]1(c2cccs2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587845410 FANLNESUDAUJSS-ZKTNFTSUSA-N 426.351 4.627 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1nc(Cl)c(Cl)c(N)c1Cl 587871271 RNALUFVBYRTRDL-UHFFFAOYSA-N 429.666 4.714 0 1 IJAF O=C(c1ccn(COc2cccc(C(F)(F)F)c2)n1)n1nc2cc1Oc1ccc(F)cc1-2 587873546 DJQNFKZDTGFYPK-UHFFFAOYSA-N 444.344 4.735 0 1 IJAF COc1ccc2c(c1)[C@](CC(C)(C)C(=O)O)(c1cc(F)ccc1OC)N(C(C)C)CC2 962092814 NNWFEZGRTOAHFT-RUZDIDTESA-N 429.532 4.854 0 1 IJAF COc1ccc([C@]2(CC(C)(C)CC(=O)O)c3c(ccc(OC)c3OC)C[C@@H](C)N2C)cc1 962629691 IDPCSDYRTCRXIV-WGDIFIGCSA-N 441.568 4.723 0 1 IJAF Cc1ccc2nc(NC(=O)c3ccc(Cl)cc3Cl)c(C(=O)NC3CCCC3)n2c1 1857611335 OOMQQTDRCQEMHJ-UHFFFAOYSA-N 431.323 4.874 0 1 IJAF O=C1NC(=O)[C@@H](Cc2ccc(OCCOC(c3ccccc3)c3ccccc3)cc2)S1 1857750541 ODOQWOPGAXCLDZ-JOCHJYFZSA-N 433.529 4.766 0 1 IJAF CC(=O)N1Cc2ccc(-c3cccc(COc4ccc5c(c4)OC[C@H]5CC(=O)O)c3)cc2C1 1857767731 YZOMJIQPJSSMPV-HSZRJFAPSA-N 443.499 4.745 0 1 IJAF CO[C@@H]1CC(=O)[C@@H]2[C@H]3[C@H]4CC[C@]56CC[C@H](Cc7ccccc7O)[C@@H]5C=CC[C@@](C4)([C@]12O)[C@@]36C 2356314135 JUEWPUQGNLHJDO-IMASWYPDSA-N 448.603 4.679 0 1 IJAF O=C(Nc1ccc2c(c1)OCO2)OCCCN1CCC(c2noc3cc(F)ccc23)CC1 1536255 ZEMJDGPKDOUEEZ-UHFFFAOYSA-N 441.459 4.514 0 1 IJAF investigational CCCCS(=O)(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 1541925 YDUWVFMKCAPUKP-UHFFFAOYSA-N 431.001 4.861 0 1 IJAF COc1cccc(NC(=O)c2sc3ncn(Cc4ccccc4Cl)c(=O)c3c2C)c1 2911123 FDWZEQFOXQUAHD-UHFFFAOYSA-N 439.924 4.729 0 1 IJAF CCc1ccc(CNC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2c[nH]c3ccccc23)cc1 9559733 QWBCSNVJEVGPMW-UIOOFZCWSA-N 437.543 4.957 0 1 IJAF O=C(NC1CCN(CC2CCCCCC2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 13835846 ANXXZECPSLPAFT-GJZUVCINSA-N 448.598 4.861 0 1 IJAF CC(C)(N)CNC(=O)c1ccc2[nH]c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc2c1 29327956 QWTYIKYMJQSIJQ-UHFFFAOYSA-N 436.600 4.998 0 1 IJAF CC(=O)O[C@@H]1C=C(C)[C@@H](COc2ccc3ccc(=O)oc3c2)[C@]2(C)CCC(=O)C(C)(C)[C@@H]12 31495530 MMKKYADEWAIUBF-UNMCOINBSA-N 438.520 4.691 0 1 IJAF Nc1scc(CN2CCN(Cc3ccccc3)CC2)c1C(=O)c1ccc(Cl)cc1 40863418 VLUIIUMESZDQJJ-UHFFFAOYSA-N 425.985 4.533 0 1 IJAF c1ccc(CNCc2ccc(CN(Cc3ccccn3)[C@@H]3CCc4cccnc43)cc2)nc1 49073283 XNMCPWWXMKHHPR-HHHXNRCGSA-N 435.575 4.851 0 1 IJAF COc1ccccc1NC(=O)N1CCC(c2nc(-c3nccc4ccccc34)no2)CC1 72180985 MEJADWMTJGGABG-UHFFFAOYSA-N 429.480 4.705 0 1 IJAF COc1nc2ccc(Br)cc2c2c1[C@@](C)(OC(=O)N(C)C)c1ccccc1-2 96907772 MDVFTIHGBBMPQC-NRFANRHFSA-N 427.298 4.948 0 1 IJAF COc1ccc(-c2[nH]c3ncc(Cl)cc3c2-c2cccc(CNS(C)(=O)=O)c2)cc1 103273747 WLFSRGQMGIETKN-UHFFFAOYSA-N 441.940 4.608 0 1 IJAF COc1cccc2c1ncc1c(=O)n(-c3cccc(SC)c3)c(=O)n(C3CCCC3)c12 117792436 ZWHJGDGKNAKKAK-UHFFFAOYSA-N 433.533 4.546 0 1 IJAF CC(C)c1ccc(N(C(=O)Cc2cccnc2)[C@@H](C(=O)NC(C)(C)C)c2cccnc2)cc1 139045234 GZBLECAIJKQFSZ-RUZDIDTESA-N 444.579 4.832 0 1 IJAF Cc1cc(Cl)cc(Cl)c1S(=O)(=O)N[C@@H](C)COc1cccc2ncccc12 165224895 UZPWTPWMSHGTPC-ZDUSSCGKSA-N 425.337 4.596 0 1 IJAF COCc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1 169695912 NMGZEVLLASUZIY-DHIUTWEWSA-N 431.488 4.591 0 1 IJAF CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1cccnc1 205822586 KRXCWKMUHKEUAC-BJKOFHAPSA-N 442.494 4.668 0 1 IJAF COC1CCC2(CC1)Cc1cc(F)c(-c3cncc(Cl)c3)cc1[C@]21N=C(C)C(N)=N1 210662868 RZBPWVNRIHVDBR-JTPBLVHTSA-N 426.923 4.657 0 1 IJAF Cc1c(Oc2c(F)cccc2F)c(OC(C)C)nn1-c1ncc(Br)cn1 299863052 KLVWJVSZULXDFD-UHFFFAOYSA-N 425.233 4.591 0 1 IJAF CCCCCCC1=NO[C@H](c2ccsc2)[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 299885708 VWKOQIRHGVEDHW-YZGWKJHDSA-N 449.617 4.888 0 1 IJAF C[C@]1(C(=O)NCC2CCCCC2)CCC[C@]2(C)[C@@H]1CC[C@](O)(CO)[C@H]2CCc1ccoc1 473154251 FSOJVQKTRURGPA-UJTNNZJDSA-N 445.644 4.855 0 1 IJAF O=C(Cc1ccsc1)N1[C@H](c2nc3cc(Br)cnc3[nH]2)C[C@@H]2CCCC[C@H]21 587026913 NLERXFGAPVGJBV-XKQJLSEDSA-N 445.386 4.857 0 1 IJAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3cc(F)c(F)cc3[nH]2)CC1 587092268 UGDMVYARFDZOKY-UHFFFAOYSA-N 435.393 4.646 0 1 IJAF COC(=O)c1ccc(Oc2ccc3nc(Cc4cc(F)cc5c4OCOC5)[nH]c3c2)cc1 587172155 XTJDAZBRQCNJMT-UHFFFAOYSA-N 434.423 4.738 0 1 IJAF COc1ccc(NC(=O)C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587329976 BFTIDZDWWIQXLO-NOZRDPDXSA-N 435.451 4.686 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(N3CCN(Cc4ccccc4)CC3)c1)O2 587402361 ZNRGLKCILBRDEA-AREMUKBSSA-N 427.548 4.606 0 1 IJAF Cc1ccc(Cl)c(OCc2ccc(C(=O)n3ncc4ccc(Cl)cc4c3=O)o2)c1 587651212 NUHXGUJFSBYMOJ-UHFFFAOYSA-N 429.259 4.872 0 1 IJAF COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(Br)c1O 587677736 LMEOLDOBNYKJEX-BCTVWOGZSA-N 445.126 4.689 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCNc3cccc(Br)c32)N1 587686033 VJDRUSLNBXYNLT-MGNBDDOMSA-N 440.154 4.944 0 1 IJAF CC(=O)N1C[C@@H]2CC[C@]3(N[C@H](C)Cc4ccc(F)c(Br)c43)c3cccc1c32 587774462 NYOVPBGJCISEAP-PVSQZPHNSA-N 429.333 4.610 0 1 IJAF Cc1cc(Br)c(F)c([C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)c1 962669629 PYGBFTVALYLHCN-UGKGYDQZSA-N 443.316 4.633 0 1 IJAF C[C@@]1(c2cc(I)ccc2N)NCCc2cccc(-c3ccccc3)c21 962671849 XGRGHPGLKXNQOD-QFIPXVFZSA-N 440.328 4.950 0 1 IJAF CCOC(=O)[C@@]1(c2ccc(Br)cc2F)N[C@@H](CC)Cc2c1[nH]c1ccccc21 962958523 QCJNGSNSRRDAPV-FPTDNZKUSA-N 445.332 4.801 0 1 IJAF COc1c(Cl)cc(Cl)cc1CN[C@H]1CCCN(c2nc3ccc(Cl)nc3[nH]2)C1 1772590405 HZNXEVROKZROOL-ZDUSSCGKSA-N 440.762 4.685 0 1 IJAF O=C(NCc1cccc(Cl)c1)[C@@H]1Cn2c(cc3ccccc32)C(=O)N1Cc1ccccc1 1772620026 WXOMPGHBEWFXTF-DEOSSOPVSA-N 443.934 4.636 0 1 IJAF O=c1oc2ccccc2c2nn(Cc3cn(-c4c(Cl)cc(Cl)cc4Cl)nn3)cc12 1857618228 WWIIOHAGGDTVTJ-UHFFFAOYSA-N 446.681 4.732 0 1 IJAF COc1cc2c(Nc3ccc(F)c(Cl)c3)c(N)oc2c(-c2ccc(C(N)=O)cc2)n1 1857653021 VLCCZXIVAHETDI-UHFFFAOYSA-N 426.835 4.721 0 1 IJAF COc1cc2c(cc1OC)-c1ccc3cc4c(cc3c1N(CCN1CCCC1)C2)OCO4 1857744917 MXHXOYWREZYVAW-UHFFFAOYSA-N 432.520 4.669 0 1 IJAF COC(=O)c1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CNCc4ccncc4)C=C3C)[nH]c2c1 2356286568 GHCOLZMZJFAWNA-ZRBLBEILSA-N 446.595 4.931 0 1 IJAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@](C)(CO)O2 2356517944 ZGCUVLQIWKGWDQ-SPBCFALLSA-N 432.645 4.909 0 1 IJAF C[C@@H]1c2ccoc2C[C@@H]2[C@@H]1C[C@H](O)[C@]1(O)[C@](C)(COC(=O)c3ccccc3)CCC[C@]21C 2356725655 JHLIGJWHMBDYBJ-WPLFMRINSA-N 438.564 4.721 0 1 IJAF CCCCCCC1=NO[C@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4274899 MAOXBIYFTKMFGB-XPWALMASSA-N 427.589 4.609 0 1 IJAF COc1cc(CCC[C@H](O)COc2cccc3c2[C@@]2(O)CCCCC[C@H]32)cc(OC)c1 5847415 JDKJYJAISDYKKQ-RQADYFSKSA-N 426.553 4.715 0 1 IJAF O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2nncc3ccccc23)CC1 13528869 HXITVBQTQJLPOJ-UHFFFAOYSA-N 425.492 4.776 0 1 IJAF O=C(N[C@@H]1CCCC[C@H]1O)c1cn(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)n1 28702502 YANPAVHFFWLLEL-UYAOXDASSA-N 430.335 4.879 0 1 IJAF Cc1ccc(CNc2ncnc3c2nc(-c2cccc(O)c2)n3CC[C@H]2CCCN2C)cc1 82179124 KFKOCCKXCHRLRZ-OAQYLSRUSA-N 442.567 4.604 0 1 IJAF O=C(NC1CC1)c1cc(Oc2ccc(NC(=S)Nc3ccc(F)c(F)c3)cc2)ccn1 84653344 YXBDDVKHEXEQHP-UHFFFAOYSA-N 440.475 4.853 0 1 IJAF COc1ccc(C2=NN(C(=O)c3ccc4c(c3)OCCO4)[C@H](c3cccc(F)c3)C2)cc1 95563211 HGRZGGJMAVVQFH-QFIPXVFZSA-N 432.451 4.597 0 1 IJAF COc1ccc(OC[C@@H]2c3c(cc(OC)cc3OC)CCN2C(=O)c2ccccc2)cc1 96271935 MKXSUKVFCCMSLI-HSZRJFAPSA-N 433.504 4.531 0 1 IJAF CCCN(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)c1cccc(-c2ccccc2)c1 103242766 RVCANEBPPYFREG-QHCPKHFHSA-N 430.504 4.611 0 1 IJAF COc1ccc(Nc2nc(NCc3ccnc(F)c3)nc(Nc3ccc(F)cc3)n2)cc1 117541944 LXKJCRLUOBBDIF-UHFFFAOYSA-N 435.438 4.653 0 1 IJAF Cn1nc(C2CC2)cc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2 143044221 JQAUUQQVERFUPZ-UHFFFAOYSA-N 431.931 4.651 0 1 IJAF O=C(OC1C2CC3CC(C2)CC1C3)N1CCC[C@@H]1c1nc(-c2cc[n+]([O-])cc2)cs1 147341496 IPVKXKXDFBXDMB-BXDRECAWSA-N 425.554 4.542 0 1 IJAF CC(C)(C)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2cccc(Cl)c2)c1 169707065 FOCBUCUIRMZAES-MRXNPFEDSA-N 436.943 4.565 0 1 IJAF O=C(NCc1cccs1)[C@@H](Cc1ccccc1)Nc1ccnc(NCC2CCCCC2)n1 206773248 AMDIMXYPXYCGSH-JOCHJYFZSA-N 449.624 4.870 0 1 IJAF COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 586915361 DFMDRCGSFHHVRL-SGTLLEGYSA-N 425.357 4.828 0 1 IJAF O=[S@](Cc1nc2c(F)cnc(Br)c2[nH]1)C(c1ccccc1)c1ccccc1 586961802 YALVBLWWEYUVDO-HHHXNRCGSA-N 444.329 4.898 0 1 IJAF CC(C)(C)OC(=O)NCc1nc(-c2nc3c(Br)cnc(Cl)c3[nH]2)cs1 587014129 LTWVJAQESHJMCS-UHFFFAOYSA-N 444.742 4.522 0 1 IJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H]4Cc5ccccc5S4)[nH]c3c2)cc1 587039229 CYWYKRHWXYSJPU-OAQYLSRUSA-N 437.546 4.762 0 1 IJAF COc1ccc(NS(=O)(=O)c2ccc3nc(/C=C\c4ccc(F)cc4F)[nH]c3c2)cc1 587150233 LPGCIMLEMQQRQF-JYOAFUTRSA-N 441.459 4.821 0 1 IJAF O=C(/C=C\c1nc2c(Br)ccc(Br)c2[nH]1)Nc1ccc(F)cc1 587167364 RMKLTSROEHQCCP-FPLPWBNLSA-N 439.082 4.879 0 1 IJAF CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1[C@]1(C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332437 AEZHUXINYHDODF-KWTWETESSA-N 439.483 4.658 0 1 IJAF COc1ccc([C@@]2(/C=C/N(C)C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587337471 OGGUBMKHVWOJKZ-NQJNDEHDSA-N 433.479 4.870 0 1 IJAF COc1ccc(-n2cc([C@@]3(C)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)cn2)cc1 587337504 BAVPDZYBEMZEPJ-AOYPEHQESA-N 444.462 5.000 0 1 IJAF COc1ccccc1[C@@]1(CNC(C)C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338290 PMMWWIVYDRBSQY-AZGAKELHSA-N 435.495 4.792 0 1 IJAF CCOC(=O)CC[C@@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339983 RNGDRMSCURRMFR-NOZRDPDXSA-N 435.451 4.524 0 1 IJAF C[C@]1(c2cccc(N3CCCC3=O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587348467 XKIMAMHLQXRZOT-AOYPEHQESA-N 431.463 4.932 0 1 IJAF COc1ccc(OCc2cc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)ccc2OC)cc1 587442185 ITLBRWLIELWAKG-QFQXNSOFSA-N 432.472 4.780 0 1 IJAF CCCc1c(O)ccc2c1O[C@](CN1C(=O)c3ccccc3C1=O)(c1ccccc1)CC2=O 587474626 GLCKLVFPNUHUIP-HHHXNRCGSA-N 441.483 4.502 0 1 IJAF CCc1c(C)[nH]c2c1[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)[C@H](CN1CCOCC1)CC2 587518373 GWHZDGSGDHEYOU-MMTVBGGISA-N 448.607 4.520 0 1 IJAF C[C@@]1(c2ccc(-n3cncn3)cc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587545841 PQCJEJYWGYORIT-OFNKIYASSA-N 433.851 4.503 0 1 IJAF COc1cccc([C@@]2(c3cccnc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587587629 PCMSENHYUKRUDQ-BVAGGSTKSA-N 425.440 4.701 0 1 IJAF COc1ccc2[nH]c3c(c2c1)C[C@@]1(CC3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587588142 JQMQMWCXUVFVMC-JYFHCDHNSA-N 427.456 4.771 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Cl)cccc2N2CCOCC2)N1 587694736 QLLFJQVQNIOBTC-YUNKPMOVSA-N 439.756 4.702 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccn2-c2ccc3c(c2)OCO3)N1 587756633 SPCADBNNIXEZCA-LAJNKCICSA-N 429.289 4.731 0 1 IJAF Ic1cnc2[nH]c([C@@H](Cc3ccccc3)c3ccccc3)nc2c1 587954852 BOIJKPAJRCEURK-KRWDZBQOSA-N 425.273 4.937 0 1 IJAF Cc1ccc(C)c(Oc2cccc(Cl)c2[C@@H]2N[C@@H](C(=O)O)Cc3c2nn(C)c3C)c1C 962703429 BSIDJZQXGRQTEK-GCJKJVERSA-N 439.943 4.788 0 1 IJAF CCOc1ccc([C@]2(c3cnccc3C)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962767528 PIOQTPHMJALETN-VWNXMTODSA-N 440.465 4.726 0 1 IJAF Cc1cc(O)nc(SC[C@]2(C(C)(C)C)c3cccc(Br)c3CCN2C)n1 963279297 GDXQRIQQDNRPOZ-HXUWFJFHSA-N 436.419 4.775 0 1 IJAF CC[C@]1(Cc2ccco2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963442459 CWZVDODFNDNPIV-NVQXNPDNSA-N 428.488 4.761 0 1 IJAF C[C@]1(F)CC(F)(F)[C@@](C)(c2cc(NC(=O)c3coc(C(F)F)n3)ccc2F)NC1=N 1772648040 AZEVOUFIGCGOAJ-DLBZAZTESA-N 434.340 4.553 0 1 IJAF COc1cc(/C=C/C(=O)O)ccc1[C@@H]1c2ccc3n[nH]cc3c2C[C@@H](C)N1CC(C)(F)F 1857579045 OPEMTXXBUAFDAS-CPPBTDNVSA-N 441.478 4.661 0 1 IJAF Cc1c(-c2ccc(N3CCC[C@@H]3C(=O)NC(C)(C)C)cc2)[nH]c2cc(F)cc(F)c2c1=O 1857628298 AZPSWLFYSRPYFW-HXUWFJFHSA-N 439.506 4.665 0 1 IJAF CCN(Cc1ccncc1)C(=S)SCc1ccc(C(=O)Nc2ccccc2N)cc1 1857764289 FFGSLXUZHVBGFN-UHFFFAOYSA-N 436.606 4.956 0 1 IJAF CCCCCC=CCC=CC=CC=C[C@H](SCC(=O)C(=O)O)[C@@H](O)CCCC(=O)O 2356445617 IBQMGZLNUJDKJY-FPOVZHCZSA-N 438.586 4.553 0 1 IJAF CC(C)Oc1ccccc1N1CCN(Cc2cccc(CNC(=O)c3ccccc3)c2)CC1 13743867 LLHWJYJDXPFFRH-UHFFFAOYSA-N 443.591 4.726 0 1 IJAF O=C(O)COc1cccc(C[C@@H](CO)c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1 13834166 QJTLHKOVRNXXJS-NRFANRHFSA-N 429.472 4.791 0 1 IJAF COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(-c3ccc(SC)cc3)c2=O)cc1 25412921 XXGVFCWMTXFCTE-XLIONFOSSA-N 446.572 4.505 0 1 IJAF biogenic CC(=O)Nc1ccc(NC(=O)/C=C/c2c(C(=O)O)[nH]c3cc(Cl)cc(Cl)c23)cc1 27103128 NTPDCQWQSOHUJD-VOTSOKGWSA-N 432.263 4.783 0 1 IJAF COc1cc2c(cc1OC)C(C)(C)CO[C@H]2CCN1CCN(c2ccccc2Cl)CC1 27892161 CLUJQIIOWNDUSM-QFIPXVFZSA-N 445.003 4.918 0 1 IJAF CC(C)CCc1c(-c2ccc(OCc3ccccc3)cc2)[nH]c2cc(C(=O)O)nn2c1=O 34820314 YZTBVFSNNBRETC-UHFFFAOYSA-N 431.492 4.555 0 1 IJAF CCC[C@H](C)Nc1nc(C)cc(N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)n1 45191678 WQIDCNKLWAKEQA-RDPSFJRHSA-N 445.611 4.768 0 1 IJAF Cc1ccc(N2C(=O)[C@@H](Cc3ccccc3)N=C2N2CCC(N3CCCCC3)CC2)cc1C 63648831 ZIPNECLYBVMWKP-AREMUKBSSA-N 444.623 4.568 0 1 IJAF Cc1ccc(CNc2ncnc3c2nc(-c2cccc(O)c2)n3CCc2ccccn2)cc1 82179120 HIWBALQWIIKPFF-UHFFFAOYSA-N 436.519 4.757 0 1 IJAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](C)CCc1ccccc1 82209284 FGNMGGHPOFERKB-POFVEIRZSA-N 440.628 4.657 0 1 IJAF COc1cccc(OC)c1-c1cnnc(N2CCCC[C@H]2c2nc3ccccc3s2)n1 95580982 QSAJEYUTHAEALO-KRWDZBQOSA-N 433.537 4.897 0 1 IJAF COc1ncccc1-c1nc2ccccc2nc1OC1CN(c2ccc3ccccc3n2)C1 96168856 DFPRAYGZWDJSLE-UHFFFAOYSA-N 435.487 4.516 0 1 IJAF COc1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1OC 103244356 WDFPDVICWVNEAB-UHFFFAOYSA-N 442.431 4.928 0 1 IJAF CN1C(=O)CCc2ccc(NC(=O)N[C@@H]3CC(C)(C)Oc4c3ccc(Cl)c4F)cc21 143402755 WTNNCFCWNLNCRN-MRXNPFEDSA-N 431.895 4.812 0 1 IJAF COc1ccc(CN2CCN([C@H](c3ccccc3)[C@@H](OC(C)=O)c3ccccc3)CC2)cc1 169330416 UECYZLMPPIRFMA-IZLXSDGUSA-N 444.575 4.859 0 1 IJAF CC(C)c1ccc(NC(=O)[C@@H](CC(=O)c2cccc3c2CCCC3)N2CCOCC2)cc1 169333867 YMLSFSWFXRKQMW-RUZDIDTESA-N 434.580 4.601 0 1 IJAF Cc1noc2cc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)ccc12 169349705 KHTHVXWNAFSBLT-UHFFFAOYSA-N 426.476 4.953 0 1 IJAF Cn1cc(-c2ccc(C(F)(F)F)cc2)c2ccc(S(=O)(=O)Nc3ncns3)cc21 205422602 SUBKPLNIZYGWIA-UHFFFAOYSA-N 438.456 4.516 0 1 IJAF NC(=O)c1cc(-c2ccc3c(c2)CCCN3C(=O)c2c(F)cccc2Cl)ccc1F 211273108 YOLLUTSUMZFIIN-UHFFFAOYSA-N 426.850 4.977 0 1 IJAF Cc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1 299826065 YLNHGZBRFRKREP-UHFFFAOYSA-N 442.563 4.642 0 1 IJAF C[C@H]1CN(C(=O)c2cccc(C(F)(F)F)c2Cl)Cc2nnc(-c3ccc(F)cc3)n21 473106852 YGLDZWHUAGAZTE-NSHDSACASA-N 438.812 4.973 0 1 IJAF COc1cc2[nH]c(-c3ccc(S(=O)(=O)Nc4cccc(C)c4C)cc3)nc2cc1F 586946656 BRLJXIPGUFPZCM-UHFFFAOYSA-N 425.485 4.795 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@]2(Cc3nc4ccc(O)c5c4c(c3C2)-c2ccccc2C5=O)C1 586988710 WWVJNCUNLOCWNB-MHZLTWQESA-N 442.515 4.878 0 1 IJAF Cc1csc([C@](O)(Cc2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)C(F)(F)F)n1 587092830 ATARUUWQBDAAKF-CYBMUJFWSA-N 445.772 4.872 0 1 IJAF CC(C)(C)OC(=O)NC1(c2nc3cccc(OCc4ccccc4)c3[nH]2)CCC(O)CC1 587237292 QUOFBLMZYOFQMJ-UHFFFAOYSA-N 437.540 4.797 0 1 IJAF O=C(c1cc(Cl)ccc1C(F)(F)F)c1c(CO)oc2cc(Br)cnc12 587275948 HQEXEVWQSDLPRS-UHFFFAOYSA-N 434.595 4.986 0 1 IJAF Cc1onc(-c2ccccc2Cl)c1C(=O)c1c(CO)oc2cc(Br)cnc12 587277100 ZVTMPHYWCARSLT-UHFFFAOYSA-N 447.672 4.930 0 1 IJAF C[C@]1(Cc2nc(-c3ccccc3)no2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587350298 WYBXYAPBNBUEKH-RCZVLFRGSA-N 430.435 4.942 0 1 IJAF COc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1OC(C)=O 587351838 NISIHQZSSZEZCJ-ZCYQVOJMSA-N 436.435 4.740 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cc(C(=O)O)n(C)c1)(c1ccc(Cl)cc1Cl)O2 587375265 KSEJOJZDUSKKLT-QFIPXVFZSA-N 445.302 4.830 0 1 IJAF COc1cccc(NC(=O)C[C@]2(c3cccnc3)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587509511 DFPGTPIVHPNTTJ-MHZLTWQESA-N 442.515 4.859 0 1 IJAF O=C1C[C@@H](COC2CCN(C(=O)OCc3ccccc3)CC2)Oc2c1ccc1c2CCCC1 587511993 BFTPEHMYNXVWAU-QFIPXVFZSA-N 449.547 4.717 0 1 IJAF COc1cc(OC)c([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cl 587541023 CZKHNDBQXXQRPL-NFBKMPQASA-N 426.852 4.940 0 1 IJAF COc1cc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCC(F)F 587555410 LAOHUEQSTWHPJX-QPPBQGQZSA-N 442.414 4.922 0 1 IJAF CC(C)(C)OC(=O)N1CCC[C@]2(CC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587595001 NZCZAKGCULQWRX-YADARESESA-N 425.481 4.514 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(=O)NCc2ccccc2Cl)N1 587697851 PHEWXDDYIDXLBI-YUNKPMOVSA-N 439.756 4.698 0 1 IJAF C[C@H]1CN(c2ccccc2[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)C[C@H](C)O1 587765501 CSOVKSXTBJBJNQ-SGRMJCNGSA-N 433.365 4.825 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(c2ccc3c(c2)CCC3)N1 587829183 QYASYVXTEVEJAN-DMZKTXOQSA-N 432.333 4.720 0 1 IJAF COc1cccc2cc([C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)c(=O)oc12 587838865 CUTXQQPEKAQSEV-WIUDPPPLSA-N 432.289 4.501 0 1 IJAF CO/C(O)=C1/C(C)=NC(=S)N[C@@H]1c1ccc(OCc2ccccc2)c(Br)c1 621475489 FTXTZTGCHOKLBE-LYHOESIGSA-N 447.354 4.834 0 1 IJAF COc1ccc([C@@]2(c3ccc(OC(C)=O)cc3)NCCc3c2sc(C)c3C)c(OC)c1 963005408 FBDUFAFKBMPGDK-RUZDIDTESA-N 437.561 4.745 0 1 IJAF CCc1cccc(CC)c1-n1ccc([C@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963229314 JZDBPDNBHRELKE-LOSJGSFVSA-N 425.532 4.839 0 1 IJAF CCc1ccc(OCc2cc([C@H]3N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)ccc2OC)cc1 963513195 ZMGCLXNLTWMUNG-JYFHCDHNSA-N 447.531 4.539 0 1 IJAF C[C@@]1(F)CC(F)(F)[C@@](C)(c2cc(NC(=O)c3nc(CF)cs3)ccc2F)NC1=N 1772617374 NSOJAQHWGSHYBF-IAGOWNOFSA-N 432.418 4.553 0 1 IJAF CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)N2C(=N1)Nc1ccccc12 1857616440 UNMFUUKJUSXOAH-XMMPIXPASA-N 439.471 4.776 0 1 IJAF CCn1c2ccc(F)cc2c2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21 1857639086 DOIWQVIHSJBVKX-UHFFFAOYSA-N 438.524 4.677 0 1 IJAF O=c1cc(-c2ccccc2)oc2c(OCCn3cc(CNc4ccccc4)nn3)cccc12 1857770192 GJUKQNVLRLALNM-UHFFFAOYSA-N 438.487 4.743 0 1 IJAF CCc1nc2c(OCc3ccc(F)cc3)cccn2c1N(C)C(=O)COc1ccccc1 61897326 WQAXDLADSHWWAN-UHFFFAOYSA-N 433.483 4.657 0 3 IJAF CCOc1cccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCc2ccccc2N)c1 772761 HHFUWLWDMRKMIL-LADGPHEKSA-N 449.938 4.729 0 1 IJAF O=c1oc(Nc2ccccc2I)nc2cc(Cl)c(Cl)cc12 1485515 CREGIWQEAJRXDS-UHFFFAOYSA-N 433.032 4.843 0 1 IJAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2)[C@@H]1C(=O)NCCc1ccccc1F 4154769 JMCLHIRKNWGHLN-NOZRDPDXSA-N 432.495 4.675 0 1 IJAF NC(=O)c1ccc(Nc2cn3cc(C(=O)c4c(Cl)cccc4Cl)ccc3n2)cc1 14945521 BGJBDXJLUSKBDD-UHFFFAOYSA-N 425.275 4.715 0 1 IJAF CCCCc1cc(=O)oc2c(C)c(OC(=O)[C@@H](C)NC(=O)OCc3ccccc3)ccc12 16042272 HRQFCYDGXHIIGX-QGZVFWFLSA-N 437.492 4.664 0 1 IJAF biogenic Fc1ccc(C(OCCN2CCN(C/C=C/c3cccnc3)CC2)c2ccc(F)cc2)cc1 22938612 FNQVTBNCYVCVGY-DUXPYHPUSA-N 449.545 4.797 0 1 IJAF Clc1ccc(-c2ccc(-c3cc(-n4cnnn4)nn3-c3ccccn3)cc2)c(Cl)c1 26288967 XSQZDTHEDIJOJK-UHFFFAOYSA-N 434.290 4.884 0 1 IJAF O=C(N[C@H]1CCCC[C@@H]1O)c1cn(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)n1 28702500 YANPAVHFFWLLEL-ICSRJNTNSA-N 430.335 4.879 0 1 IJAF COc1ccc(CN2CCN([C@@H](c3ccccc3Cl)[C@H](O)c3ccccc3)CC2)cc1 31516244 IGFBDYAADYLYDQ-IZZNHLLZSA-N 436.983 4.941 0 1 IJAF COCCNCc1ccc(-c2ccc(CNC3CCN(Cc4ccccc4)CC3)cc2)cc1 45188684 WCEPNUSVUFFGJS-UHFFFAOYSA-N 443.635 4.844 0 1 IJAF CC[C@H](C)CNC(=O)c1ccc(-c2cccc(CN3CCC(N4CCCC4)CC3)c2)nc1 45323429 UXMDBKQIDDPOAJ-NRFANRHFSA-N 434.628 4.585 0 1 IJAF C[C@@H](NC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NC1CCCCC1 45323437 GPQAPRCUBPGOJW-CYBMUJFWSA-N 435.351 4.933 0 1 IJAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)COc5ccccc5)CC[C@@]43C)[C@@H]1CCC(=O)N2 49807849 NCZMPPAEWSIONS-SXUTZIHKSA-N 437.580 4.809 0 1 IJAF c1cc2c(N3CCN(CC4CC4)CC3)nc(-c3ccnc(NC4CCCCC4)c3)cc2cn1 58548465 IDPLIEOQLDDUNY-UHFFFAOYSA-N 442.611 4.968 0 1 IJAF OC1=NC(=S)S/C1=C\c1c(-c2ccc(F)cc2)nc2sc(C(F)(F)F)nn12 73315636 ZVEUNHZGOPHDLG-UITAMQMPSA-N 430.433 4.945 0 1 IJAF COc1ccc(-c2nc3c(NCc4cccs4)ncnc3n2CCN2CCCCC2)cc1 82190013 MOHPOJPMJQQFHH-UHFFFAOYSA-N 448.596 4.661 0 1 IJAF O=C(CCN1CCN(c2ccccc2)CC1)Nc1nc(-c2ccc(Cl)cc2)cs1 95575980 VFAVYECIJIJSHX-UHFFFAOYSA-N 426.973 4.614 0 1 IJAF COc1ccc(CN2CCN([C@@H](c3ccccc3)[C@@H](O)c3cccc(Cl)c3)CC2)cc1 169326411 JJKAILPEWVXKED-UIOOFZCWSA-N 436.983 4.941 0 1 IJAF COc1ccc([C@H]2[C@H](C(=O)C(C)C)C(=O)C(=O)N2c2ccc(-c3ccsc3)cc2)cc1 169695659 BGWBZUWZCXUUHA-YADHBBJMSA-N 433.529 4.922 0 1 IJAF COc1ccc([C@H]2Oc3c(CC=C(C)C)c(O)cc(O)c3C(=O)[C@@H]2O)cc1CC=C(C)C 238788848 ALCAFLALNBQWMG-LOSJGSFVSA-N 438.520 4.801 0 1 IJAF COc1cccc2cc(-c3csc(NC(=S)Nc4cccc(F)c4)n3)c(=O)oc12 261184449 WXWYATYJIKQFHJ-UHFFFAOYSA-N 427.482 4.873 0 1 IJAF O=C(O)C[C@H]1CC[C@H](c2ccc(NC(=O)c3nnc(Nc4ccccc4F)o3)cc2)CC1 261189907 YSLYQJRLSVHXAK-SHTZXODSSA-N 438.459 4.953 0 1 IJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)CN(C(=O)OCc1ccccc1)CC3 586987401 AHWYHOSBOYFWMT-UHFFFAOYSA-N 436.467 4.847 0 1 IJAF CC(C)(C)OC(=O)NCc1nc(-c2nc3ccc(Br)c(F)c3[nH]2)cs1 587013813 BPUMFPPLABDQQQ-UHFFFAOYSA-N 427.299 4.613 0 1 IJAF COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(-c3cc4c(s3)CCC4)nc2c1 587037126 SGQDEMHFGXGPNJ-UHFFFAOYSA-N 425.535 4.590 0 1 IJAF Cc1[nH]c2ccccc2c1[C@@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587344893 HPJAYHBGZFEJTO-WIOPSUGQSA-N 431.419 4.660 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1cc(Br)cc(C(F)(F)F)c1O)[C@@H](C2)C3=O 587420385 KOOOFDQJULMIPI-DYZYQPBXSA-N 429.188 4.671 0 1 IJAF COc1cc2c3c(c1)O[C@@](c1ccc(Cl)cc1)(c1ccc4nc(O)[nH]c4c1)[C@@H](C2)C3=O 587423535 VESAHIPJJISJHN-XDHUDOTRSA-N 432.863 4.622 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(I)cc1F)CC2=O 587469755 CRVYDKRPTACJBE-KRWDZBQOSA-N 426.225 4.795 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2cccc(O)c2C(=O)c2c(O)cc(C)cc21 587484261 SEPWHYCWAZKFNS-SANMLTNESA-N 430.456 4.518 0 1 IJAF COC(=O)C[C@]1(c2ccc(OC(C)C)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587591719 DPJKDCKRLBUGLS-ZEQKJWHPSA-N 448.471 4.600 0 1 IJAF O=C(O)COc1ccc2ccccc2c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598999 ZNKHQKHNGQUCQX-ZEQKJWHPSA-N 442.423 4.712 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1csc(-c2ccc3c(c2)OCO3)n1 587614419 SICRMXAVTVHALF-NZQKXSOJSA-N 445.452 4.947 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2C2(C[C@@H]3CC[C@H](C2)N3C(=O)OC(C)(C)C)N1 587770177 PNRSDQNQHYISTF-FFGDKHQKSA-N 439.369 4.880 0 1 IJAF 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432.645 4.955 0 1 IJAF CC(=O)Oc1cc2oc(-c3ccccc3)cc(=O)c2c(OCc2ccccc2)c1OC(C)=O 13584575 HPQQZUXBSMBOJP-UHFFFAOYSA-N 444.439 4.890 0 1 IJAF Cc1cc(Cl)cc(CCCOc2ccc(Cl)cc2)c1OC[C@H]1C[C@@H](O)CC(=O)O1 26748368 WOPSRIFAQSBBPY-UYAOXDASSA-N 439.335 4.759 0 1 IJAF Cc1c(C)c2c(c(C)c1OCc1ccccc1)CC[C@@](C)(COC(=O)CCC(=O)O)O2 82052792 WQFVVCZJYVBAQA-VWLOTQADSA-N 426.509 4.683 0 1 IJAF O[C@](c1ccc(I)cc1)(c1cccnc1)c1cc2ccccc2o1 89464402 HLMTYZYGRSHBML-HXUWFJFHSA-N 427.241 4.717 0 1 IJAF COc1cc2nc(C3CCC3)nc(N3CCN(c4ccccc4Cl)CC3)c2cc1OC 96284504 GCVVIGBCICNSIY-UHFFFAOYSA-N 438.959 4.895 0 1 IJAF O=C(O)c1nc2ccccc2n([C@@H]2C[C@@H]3CCC[C@H](C2)N3C2C[C@H]3CCC[C@H](C2)C3)c1=O 100617102 COTYYZPYDJKKIS-VDRZXAFZSA-N 435.568 4.622 0 1 IJAF COc1ccc(/C=C2\SC(=O)N([C@H](C(=O)C3CC3)c3ccccc3F)C2=O)cc1OC 103264236 YLQVHRUGMGLCFH-CBXNMNPBSA-N 441.480 4.600 0 1 IJAF COC(=O)N1CCC(c2cccnc2O[C@H]2C[C@H](Nc3nc4ccccc4s3)C2)CC1 146198003 PDQMWNKSPGNNOB-CALCHBBNSA-N 438.553 4.659 0 1 IJAF CCCOc1ccc(O)c([C@@H](CC(=O)N2C[C@H](C)C[C@@H](C)C2)c2ccc3c(c2)OCO3)c1 169296643 PUQIPYMVFFGWDP-OPYAIIAOSA-N 439.552 4.936 0 1 IJAF COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CCCc1ccc(O)c(CN=O)n1)CC2 169728438 XFPNUYQCQYXLLJ-SANMLTNESA-N 447.535 4.651 0 1 IJAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N3CCC4(CCC4)C3)c2n1 224093057 NTZNLURNIZNNGI-UHFFFAOYSA-N 441.539 4.558 0 1 IJAF C[C@@H]1CCC=C2C[C@@H]3OC(=O)[C@H](CN4CC=C(c5ccc(Cl)cc5)CC4)[C@@H]3[C@@H](O)[C@@]21C 504348773 ZEJRMEFSBLSGKA-JAJNMZPTSA-N 441.999 4.714 0 1 IJAF biogenic CCOC(=O)c1ccc2nc(-c3cccc(S(=O)(=O)N(C)c4ccc(C)cc4)c3)[nH]c2c1 586931615 ZQODOHYOFQZZOA-UHFFFAOYSA-N 449.532 4.540 0 1 IJAF Cc1c(Br)ccc2nc(Cc3csc(NC(=O)c4cccc(O)c4)n3)[nH]c12 587018960 CJBIPEKAOVUHGD-UHFFFAOYSA-N 443.326 4.639 0 1 IJAF Oc1nc2cc3nc(Cc4csc(-c5ccc(Br)s5)n4)[nH]c3cc2[nH]1 587019014 CXDZLBBVJQPABJ-UHFFFAOYSA-N 432.328 4.683 0 1 IJAF COc1ccc([C@]2(C3CCOCC3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587834212 KCHSYDHSAZWOLD-JLCFBVMHSA-N 434.349 4.801 0 1 IJAF 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O=C(NCCOc1ccccc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccsc1 4208432 KGENRBZTZCTZSO-PZJWPPBQSA-N 426.925 4.689 0 1 IJAF COc1ccc2c(Sc3ccc(C)cc3)c(C(=O)N3CCC4(CC3)OCCO4)[nH]c2c1 9288416 HVKOUAZFGFEYNN-UHFFFAOYSA-N 438.549 4.615 0 1 IJAF O=C(c1ccc(Cl)cc1O)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1 14946252 BATDWBFOHSRWLI-UHFFFAOYSA-N 432.907 4.953 0 1 IJAF CC[C@@](O)(c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F 14976845 JXXXEUFWXBYGGF-MRXNPFEDSA-N 441.393 4.604 0 1 IJAF C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@]23C)O[C@@]12CC[C@@H](C)CO2 15449206 QOLRLLFJMZLYQJ-RSVCLDLBSA-N 430.629 4.973 0 1 IJAF COc1ccccc1OC(C)(C)[C@H]1OC[C@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27747160 BKUIFBFTMKKWAP-UAMNSOICSA-N 441.524 4.789 0 1 IJAF CC(C)COc1cccc(-c2cccn3nc(Nc4ccc5c(c4)CCNCC5)nc23)c1 96169799 NZAFXJFWKPERBO-UHFFFAOYSA-N 427.552 4.863 0 1 IJAF CCN(CC)CC(=O)N1CCC2(N(C)C)C[C@@H](c3ccccc3)C1[C@H](c1ccccc1)C2 138386497 DRUMKYORUNXGIT-DMANWNPNSA-N 433.640 4.591 0 1 IJAF COC1CCC2(CC1)Cc1ccc(-c3cc(F)cc(Cl)c3)cc1[C@]21N=C(N)N(C)O1 140500576 VIMGJCVRUVNFFH-ZUEZHPSSSA-N 429.923 4.622 0 1 IJAF O=c1[nH]c2cc(S(=O)(=O)Nc3cccc(-c4csc(-c5ccccc5)n4)c3)ccc2o1 169329341 ZSYZSHILFBBEMY-UHFFFAOYSA-N 449.513 4.712 0 1 IJAF O=C1/C(=C\c2ccccc2OCc2ccccc2)CNN1c1ccc(Br)cc1 221212015 PEILRYBJZONTMQ-RGEXLXHISA-N 435.321 4.963 0 1 IJAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C 255261181 QMQIQBOGXYYATH-WKYXLUFYSA-N 430.629 4.685 0 1 IJAF CCc1nn2c(C)cc(C)nc2c1Cc1ccc(-c2nnc([C@H]3CC[C@H](N)CC3)o2)cc1 261191722 ZKHPMGNFNOOSQX-MXVIHJGJSA-N 430.556 4.534 0 1 IJAF CCOC(=O)[C@@H](OC(=O)c1ccccc1)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587105933 HHPWMAPZNDMULB-VWLOTQADSA-N 437.451 4.907 0 1 IJAF Fc1cccc([C@H]2C[C@@H]2c2nc3c(I)cnc(Cl)c3[nH]2)c1F 587152817 RIVXBEHGNHIRCQ-SFYZADRCSA-N 431.611 4.765 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(CCN(C(=O)OCc3ccccc3)C2)[C@@H]1c1ccc(F)cc1 587344289 MXFDSCQFPXBLGE-BVAGGSTKSA-N 447.462 4.672 0 1 IJAF CCOC(=O)Cc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587346535 JEWDYACZHWPIBG-AOYPEHQESA-N 434.463 4.911 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc3[nH]nc(I)c3c1)CC2=O 587468065 GZBKZLOALOPYPX-QGZVFWFLSA-N 448.260 4.532 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CCc3c(I)cccc31)CC2=O 587470655 VQWIJSPIOHBPGA-HXUWFJFHSA-N 434.273 4.756 0 1 IJAF CCOC(=O)[C@]1(c2ccc(C(C)C)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599577 XZDVINAUCRHWLL-ATIYNZHBSA-N 432.472 4.936 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](CCc2cncc(Br)c2)N1 587678068 BKSBTANDBCGUFZ-MEBBXXQBSA-N 428.143 4.954 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCCN3CCCC3)cc2)N1 587768331 URUBOCQYALUZGM-OYHNWAKOSA-N 433.365 4.686 0 1 IJAF CCC1([C@@H]2c3c(ccc(OC)c3OC)CCN2C(=O)c2ccc(C(F)(F)F)cc2)COC1 962668354 CNOACEWRFXXLBV-NRFANRHFSA-N 449.469 4.889 0 1 IJAF CCOC(=O)CCCC[C@@]1(c2ccc(Cl)cc2)NCCc2ccc(C(=O)N(C)C)cc21 962919990 AACSWGAFWLZDJB-VWLOTQADSA-N 442.987 4.555 0 1 IJAF Fc1cccc([C@]2(c3cccc(CN4CCCC4)c3)NCCc3nc4ccccn4c32)c1 962979958 BFGZETUNSREVTO-MHZLTWQESA-N 426.539 4.507 0 1 IJAF CN1C(=O)C[C@H]2CN[C@@](c3ccc(Cl)cc3)([C@@H]3CCCC[C@H]3C(=O)O)c3cccc1c32 963037554 YDEPXJBMWSFYCU-UGURADPOSA-N 438.955 4.528 0 1 IJAF COC(=O)Cc1ccc2c(c1)[C@@]1(c3ccc(F)cc3C[C@H]3CCCN31)c1ccccc1OC2 963118288 ZCKOKLRSFCOKLD-SKCUWOTOSA-N 443.518 4.746 0 1 IJAF CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1nc(Br)c(Br)n1C 963226827 HYXACHCRNOAFHY-SMDDNHRTSA-N 427.184 4.691 0 1 IJAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(N[C@H](C)c2ccc3ccccc3c2)nc1 1772593274 AEMUJZQPKAJYPZ-OAHLLOKOSA-N 435.553 4.559 0 1 IJAF CN(C)CCCNC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772635283 CRZDZMBHDFJPMI-WYMLVPIESA-N 440.551 4.553 0 1 IJAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H](C(C)C)[C@@H](CNC(=O)c3ccco3)C=C2C)cc1 2356314114 HZRWGUCFRBNULU-XJUOHMSHSA-N 438.568 4.579 0 1 IJAF COC(=O)Nc1csc2c(c1=O)[C@H](C=CCCC(C)=CC(=O)O)[C@@H]1[C@H](C)CC[C@@H]1C2 2356544673 YGEMPDIMQSTDKH-AXHMDWHKSA-N 431.554 4.956 0 1 IJAF COC(=O)C=C(OC)[C@@H](C)[C@H](C=Cc1csc(-c2csc(CC(C)C)n2)n1)OC 2356617543 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COC(=O)c1ccnc([C@@H]2CCCC[C@]23N[C@H](C)Cc2ccc(F)c(Br)c23)c1 587774595 WWWIFFVDPBAMQT-DHZVRSILSA-N 447.348 4.857 0 1 IJAF CCC[C@@H](CC1(c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)CCCC1)C(=O)OCc1ccccc1 587781462 KFXOFKUWYJYMRU-INIZCTEOSA-N 441.963 4.732 0 1 IJAF Cc1ccnc2c1CCN[C@@]21C[C@H](C)CC(=O)[C@H]1CC(=O)c1ccc(Cl)cc1Cl 963070546 OBJARQJAWPADOM-GOYXPVIASA-N 431.363 4.926 0 1 IJAF C[C@@H](NC(=O)Nc1cc2[nH]nc(NC(=O)OCc3ccccc3)c2cn1)c1ccccc1 1772627964 VBEQGBANPNIFGU-OAHLLOKOSA-N 430.468 4.589 0 1 IJAF COc1ccc(CCNc2c(-c3nc(C)n4ccccc34)nc3ccccn23)cc1OC 1857538880 PODJVYDYKCHELD-UHFFFAOYSA-N 427.508 4.629 0 1 IJAF COc1cc(N[C@H](C(=O)c2c[nH]c3cc(CCO)ccc23)c2ccccc2)cc(OC)c1 1857645901 XWCJAICKGRAXRV-VWLOTQADSA-N 430.504 4.756 0 1 IJAF CC(=O)c1c(OCCCN2CCN(c3cc(C)cc(C)c3)CC2)ccc2c(C)cc(=O)oc12 1857754072 IWYNXYAHPBWZFF-UHFFFAOYSA-N 448.563 4.512 0 1 IJAF CC(=CCCC=C(C)CC[C@H](O)[C@](C)(O)CCO)CCC=C(C)CC[C@H](O)C(C)(C)O 2356708269 JGHGYOFUBJGVCB-KYPHJKQUSA-N 440.665 4.572 0 1 IJAF Cc1ccc(O[C@H]2C[C@H](n3cnc4ncnc(Cl)c43)O[C@@H]2Oc2ccc(C)cc2)cc1 5833787 CSDLBWYBGLSQRE-YYDVJCTNSA-N 436.899 4.868 0 1 IJAF CCN(CC)c1ccc(NC(=O)CN2C(=O)c3cccnc3Oc3ccccc32)c(C)c1 8590293 WCCQMVVJNCMGQX-UHFFFAOYSA-N 430.508 4.627 0 1 IJAF COc1ccc2c(nc(Nc3c(C)cccc3Cl)c3cnc(CCCO)n32)c1OC 13441523 ZMKPRFLOBXQPQX-UHFFFAOYSA-N 426.904 4.530 0 1 IJAF CC(C)(Oc1cccc(F)c1)[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 13740470 ASWGNIDENBLKMB-WBWTVWGBSA-N 429.488 4.920 0 1 IJAF O=C(O)COc1cccc(C[C@@H](C(=O)O)c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1 13834139 LNSBNRILSBSSIU-OAQYLSRUSA-N 443.455 4.883 0 1 IJAF CCOC(=O)NCCCCN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1 26253503 OUIVTLSDYIXKFW-JTHBVZDNSA-N 429.511 4.801 0 1 IJAF CCCN(CCCCn1ccc2cccc(F)c21)[C@H]1COc2c(F)ccc(C(N)=O)c2C1 40409457 BJKBVFNZRMPFPS-GOSISDBHSA-N 441.522 4.514 0 1 IJAF in-vitro CC[C@@H](C)CNC(=O)c1cccc(-c2ccc(CN3CCC(N4CCCC4)CC3)cc2)n1 53022899 BQQWROQKTPNFOZ-OAQYLSRUSA-N 434.628 4.585 0 1 IJAF CCC(CC)(CNC(=O)C1CCN(Cc2cccc(OC)c2)CC1)c1ccc(F)cc1 72116511 AYJJTLXHTKWVGB-UHFFFAOYSA-N 426.576 4.921 0 1 IJAF COc1cc2nc(N3CCCC3)nc(NCc3ccc(C(F)(F)F)cc3)c2cc1OC 82128991 RTCZIHDFSNRTMT-UHFFFAOYSA-N 432.446 4.878 0 1 IJAF COc1cc2nc(NCCCOC(C)C)nc(NCc3c(F)cccc3F)c2cc1OC 82137216 CANVFNZBAQZDOO-UHFFFAOYSA-N 446.498 4.764 0 1 IJAF C[C@H](Cc1nc2c(NCc3ccccc3)ncnc2n1C[C@H]1CCCO1)c1ccccc1 82178612 LVPQQQPHRMIPTO-DENIHFKCSA-N 427.552 4.964 0 1 IJAF Cc1c(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2cc(F)ccc2n1CC(=O)O 95563228 OWSSCBDNRSPVSB-UHFFFAOYSA-N 441.462 4.599 0 1 IJAF CCOc1cccc2c1O[C@@H](CN1[C@H]3CC[C@@H]1C[C@@](O)(c1ccc4ccccc4c1)C3)CO2 100984888 AUXWBPCHSXLAFX-NLJXWPIHSA-N 445.559 4.893 0 1 IJAF CC(=O)c1cccc(NC(=O)NCCCN2C[C@@H]3CC[C@@H]2[C@H](Cc2ccc(F)cc2)C3)c1 100993760 MKZSQKHBMZZFJJ-QFZWGZQFSA-N 437.559 4.883 0 1 IJAF c1ccc(-c2nnc(SCCCN3CCN(c4nc5ccccc5s4)CC3)o2)cc1 103200154 XLUWOZFLJHNZGK-UHFFFAOYSA-N 437.594 4.651 0 1 IJAF CC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(OC(F)F)cc1 139043280 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0 1 IJAF CC[C@@]1(CCc2ccc(Br)cc2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963223774 HPXDMMPRIBUDPG-GMAHTHKFSA-N 439.353 4.834 0 1 IJAF Cc1nn2c(O)cc(C3CCN(C(=O)OC(C)(C)C)CC3)nc2c1-c1ccc(F)cc1 1857554990 GGHNXVGKDAGOKZ-UHFFFAOYSA-N 426.492 4.664 0 1 IJAF CCOc1ccc(-c2c(-c3cc(OC)c(OC)c(OC)c3)nn(C(C)(C)C)c2N)cc1 1857774471 SBSGERPAYAYFEH-UHFFFAOYSA-N 425.529 4.979 0 1 IJAF CC[C@@H]1C=C[C@H](c2cc[nH]c2)[C@H]([C@@H](CC(=O)CCc2ccc(O)c(OC)c2)OC(C)=O)C1 2356360669 LGXLXUYPOPORDV-FQESCDNSSA-N 439.552 4.939 0 1 IJAF C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@@]1(O)[C@@H](O)C3 2356734991 OKHIHQSRFVSUFP-QYLPNQKASA-N 434.661 4.733 0 1 IJAF CC(C)CCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)NCCC(C)C 12726533 JFXFWIPDKFOJSC-UHFFFAOYSA-N 435.565 4.658 0 3 IJAF CCCc1cc(OCc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c(C(=O)OC)c(C)n1 13826899 MUSXBIJEYLWDHR-UHFFFAOYSA-N 443.507 4.555 0 1 IJAF CC1(C)CC(=O)c2cc(N3CCOCC3)c(N3CC=C(c4ccc(F)cc4)CC3)nc2C1 28967944 LGQKUNYRSABRGL-UHFFFAOYSA-N 435.543 4.506 0 1 IJAF COc1cc(/C=C/C(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O 29047020 MBOPPOJUEPKDPT-FYWRMAATSA-N 445.563 4.850 0 1 IJAF OC1(c2ccc(Br)cc2)CCN(Cc2c[nH]c3cccc(OCCF)c23)CC1 53230306 ORBZGAXKHHPTOD-UHFFFAOYSA-N 447.348 4.762 0 1 IJAF Cc1c(F)cccc1Oc1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccccc1 64527038 YWFVKBKVLSZRFL-UHFFFAOYSA-N 429.495 4.916 0 1 IJAF CC(C)OCCCNC(=O)c1cccc([C@](O)(c2ccc(Cl)cc2)c2cccnc2)c1 72101643 XWBJCAQETNKAQU-RUZDIDTESA-N 438.955 4.564 0 1 IJAF CCCCN(CCCC)Cc1cn([C@H]2CCCC[C@H]2OC(=O)Cc2ccccc2)nn1 73197297 MDZXHYYSPLAHEG-BJKOFHAPSA-N 426.605 4.950 0 1 IJAF COc1ccc2nc(-n3c(/C=C/c4ccccc4O)nc4ccccc4c3=O)sc2c1 73256988 XHOQYWUNVZZTNR-JLHYYAGUSA-N 427.485 4.880 0 1 IJAF COc1cc2nc(NCc3ccc(Cl)cc3)nc(NC[C@H]3CCCO3)c2cc1OC 82125500 MUHJLORPWWZXLJ-MRXNPFEDSA-N 428.920 4.503 0 1 IJAF COc1ccccc1N1CCN(CCCCNC(=O)[C@H]2CC[C@H](c3ccccc3)CC2)CC1 101070559 HBUZHZJOHCSLDL-PLQXJYEYSA-N 449.639 4.688 0 1 IJAF O=C(NC1C[C@@H]2CCC[C@@H](C1)N2C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C1CC1 101509701 NLGVQMMUBMDJNO-GJZGRUSLSA-N 429.870 4.802 0 1 IJAF O=C(Nc1nc(-c2ccc(O)cc2)c(CCc2ccccc2)s1)c1ccc(O)c(O)c1 115809689 XAFPETCQNTTWTN-UHFFFAOYSA-N 432.501 4.964 0 1 IJAF CC(C)COc1cccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)c1 142460557 XVIDSQKRPULIFO-MDWZMJQESA-N 436.533 4.601 0 1 IJAF CC(C)(Cn1cc(-c2cc(F)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1)C(=O)O 144908138 ZDBDYBWLTCLSSR-OAQYLSRUSA-N 434.389 4.579 0 1 IJAF O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@@H]3c3nc4cccc(Cl)c4[nH]3)ccnc2N1 150330730 WGOAGRVDPBMCKW-VWPQPMDRSA-N 444.878 4.930 0 1 IJAF COc1ncccc1[C@@H]1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccsc2)cn1 169696978 HBNSFXDJZJODHG-HXUWFJFHSA-N 445.548 4.984 0 1 IJAF O=S(=O)(N[C@H](c1ccccc1)c1nc2cc(Cl)cc(F)c2[nH]1)c1ccc(F)cc1 587171431 ZYJPHIAQLPSTHA-GOSISDBHSA-N 433.867 4.562 0 1 IJAF COc1ccc(-c2nc3cc(C)cc(Br)c3[nH]2)c(I)c1 587179188 RPJLNTYOWPINSI-UHFFFAOYSA-N 443.082 4.914 0 1 IJAF C[C@]1(c2cc(F)nc(N3CCCC3)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587330945 GJZVOUJHUATBMP-UKILVPOCSA-N 436.458 4.940 0 1 IJAF CCCOc1c(Br)cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OC 587413783 QFOPHTVKROCQHC-VLIAUNLRSA-N 433.298 4.744 0 1 IJAF O=C(O)CCC1=COc2cc(F)ccc2[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587567709 BGIHASDWIUXWFU-RDGATRHJSA-N 448.402 4.530 0 1 IJAF C[C@H](C(=O)O)n1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587574872 CLHSQSQBRGTIQT-CGOGNOBXSA-N 429.428 4.695 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3CC[C@H]2CN3C(=O)OC(C)(C)C)N1 587766106 FHAUSNRTGPZDLM-IPSQOMKASA-N 439.369 4.737 0 1 IJAF CCOC(=O)[C@]1(c2c(C)[nH]c3ccccc23)N[C@H](C)Cc2cc(Br)c(F)cc21 587794071 SQLNJQUYKSSDDM-IPQOISQHSA-N 445.332 4.719 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(CCC(=O)c2ccccc2)N1 587827598 LCWFGSXXODQLHW-JLCFBVMHSA-N 448.332 4.846 0 1 IJAF Cn1c(=O)n(-c2ccc(C(F)(F)F)cc2)c2c3cc(-c4ccc(N)nc4)ccc3ncc21 653842856 OYRBFPCKMWJURN-UHFFFAOYSA-N 435.409 4.540 0 1 IJAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@@]2(N1)[C@H]1CCC[C@@H]2Cc2ccccc2C1 962631802 KZNYWQOUQCDSIP-QPXQOZNCSA-N 431.454 4.595 0 1 IJAF O=C(OCc1ccccc1)N1C=C[C@]2(CC1)c1cccc(F)c1CCN2[C@@H]1CCSC1 962712212 QNWYGRSOEUYIPJ-NLFFAJNJSA-N 438.568 4.941 0 1 IJAF CCOC(=O)CC[C@@]1(c2cc(F)ccc2OC)NCCc2c(Cl)cc(Cl)cc21 963114113 WMRIYCPBFVQAFQ-OAQYLSRUSA-N 426.315 4.874 0 1 IJAF O=C(CCCCN=c1c2c([nH]c3ccccc13)CCCC2)NCCc1c[nH]c2ccccc12 1857544771 MITMPSIUPHDEEX-UHFFFAOYSA-N 440.591 4.958 0 1 IJAF O=C1N[C@H](Cc2ccccc2)c2nc3cc(Cl)ccc3c(=O)n2-c2cc(Cl)ccc21 61949316 KUMRFAFNHVFAMI-LJQANCHMSA-N 436.298 4.720 0 3 IJAF O=c1c2c([nH]c3ccccc13)[C@@H](c1ccc3c(c1)CCO3)N(c1ccc(-n3ccnc3)cc1)C2 13613010 ZCEJGYXDDZGNNQ-HHHXNRCGSA-N 446.510 4.758 0 1 IJAF CC[C@@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CC[C@@H]1CC(=O)NCc1cccnc1 25430851 CEVBHOIONBPNPK-QZTJIDSGSA-N 448.489 4.687 0 1 IJAF biogenic Cc1cccc(NC(=O)N[C@@H](CC(C)C)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1 26830101 MKSXYEGXLQLQEF-QHCPKHFHSA-N 435.568 4.653 0 1 IJAF CCc1nc(Oc2cc(C)ccn2)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OC(C)=O 28956399 HRDRFPBINRORRQ-JTHBVZDNSA-N 432.524 4.738 0 1 IJAF COc1cc2nc(NCCN3CCCCC3)nc(NC3CCCCCC3)c2cc1OC 40846157 HCVJTXQCBDTBGI-UHFFFAOYSA-N 427.593 4.680 0 1 IJAF COCCNCc1cccc(-c2ccc(CNC3CCN(Cc4ccccc4)CC3)cc2)c1 45229010 NTHPMRVICYTYNE-UHFFFAOYSA-N 443.635 4.844 0 1 IJAF CC(C)c1c(OC[C@@H](O)CN2CCOCC2)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C 82149713 QLJLMMVPPOKPCF-IUGBQFMMSA-N 429.645 4.912 0 1 IJAF COc1cccc(CNc2nc(-c3cccc(C)n3)c(-c3ccc4ncnn4c3)s2)c1 84730218 ZJHPTJJPYYJHCT-UHFFFAOYSA-N 428.521 4.844 0 1 IJAF Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccc(C(=O)N(C)C)cc2)s1 96927956 UKKGLZFUGQGJSZ-UHFFFAOYSA-N 447.560 4.570 0 1 IJAF Cc1cc(C(=O)Nc2ccc(-c3nnc4n3-c3cccnc3Nc3ccccc3-4)cc2)no1 142012959 WWVLULFRDVJWMW-UHFFFAOYSA-N 435.447 4.602 0 1 IJAF CC(=O)c1cccc(NC(=O)NCCCN2C[C@H]3CC[C@H]2[C@@H](Cc2ccc(F)cc2)C3)c1 206270071 MKZSQKHBMZZFJJ-XTJBDQBJSA-N 437.559 4.883 0 1 IJAF COc1ccc([C@@H]2C[C@@H](c3cc(-c4cncnc4)c(F)cc3F)N=C(N)S2)cc1OC 219675631 FUYTUUXGSUBQML-RXVVDRJESA-N 442.491 4.673 0 1 IJAF CNC(=O)c1ccc(-c2cc(F)c3ncc(Cc4ccc5ncccc5c4)n3c2)cc1F 473121843 HLMASOKCFIFSOF-UHFFFAOYSA-N 428.442 4.778 0 1 IJAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CC3CCCCC3)cc21 473145836 BNTZRKSEGYXAIV-AZGAKELHSA-N 435.612 4.675 0 1 IJAF CN(C)S(=O)(=O)c1ccc(OCc2nc3ccc(Sc4ccccc4)cc3[nH]2)cc1 586931409 BWUODQRVYNCVGW-UHFFFAOYSA-N 439.562 4.543 0 1 IJAF CCOc1cc(/C=C/c2nc3cc(C(=O)O)c(F)cc3[nH]2)cc(Br)c1OC 586977416 GEMCCNHDTZYRJS-SNAWJCMRSA-N 435.249 4.740 0 1 IJAF Cc1ccc2c3c(c4c(nc13)-c1cnc(N)nc1C[C@@H]4c1ccco1)-c1ccccc1C2=O 587098174 NYYAZEXYKPJKDG-QGZVFWFLSA-N 430.467 5.075 0 1 IJAF C[C@@H](c1nc2ccc(CO)cc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199789 ORQKEJIIVBSIMP-INIZCTEOSA-N 427.504 4.997 0 1 IJAF Cc1cc2nc(Cc3ccc(NC(=O)c4cnoc4C)cc3)[nH]c2cc1Br 587244897 OONOFHIBPFJGNH-UHFFFAOYSA-N 425.286 4.773 0 1 IJAF CN(CC[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)C(=O)OC(C)(C)C 587341905 ZTHRALXOAYKJIK-GBXCKJPGSA-N 429.488 4.906 0 1 IJAF COC(=O)[C@@H]1CC[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21 587352942 PQHMAMWYKVWEAW-FRPAHBMMSA-N 432.447 4.836 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1c(Br)ccnc1Br)CC2=O 587457752 CFMAERIGDGFQIV-CQSZACIVSA-N 441.119 4.971 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1cc(Cl)c(O[C@H](C)C(=O)O)c(OCC)c1)CC2=O 587458814 FTHPIICGYDUJBF-BLVKFPJESA-N 448.899 4.955 0 1 IJAF CC(C)(C)OC(=O)Nc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1 587575116 ASZVTAIRYBZRIQ-KNQAVFIVSA-N 434.448 4.837 0 1 IJAF CCOC(=O)[C@@H]1CC[C@H](c2ccccc2)[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587593440 DFWNFTYFBJUOLA-OGYMIEPQSA-N 444.483 4.850 0 1 IJAF O=C1c2ccccc2[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2c(O)cccc21 587606222 CZLJPHUJABWKTD-HOFKKMOUSA-N 436.419 4.548 0 1 IJAF Cc1nn(CCC(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c(C)c1Cl 587653750 KGKQESNHBFUXNY-UHFFFAOYSA-N 442.853 4.539 0 1 IJAF CCCCN(CCCC)c1ccc(-c2nn(C[C@@H](O)CC)c(=O)c3ccccc23)c(O)c1 587661504 RSFCCMPWGJQSIY-FQEVSTJZSA-N 437.584 4.947 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2nc(Br)ccc2F)N1 587725769 FWSIGMZAEPKHKX-PWJLMRLQSA-N 432.106 4.683 0 1 IJAF COc1ccc([C@@H]2CC(=O)C[C@@]3(C2)N[C@@H](C)Cc2cc(Br)c(F)cc23)cc1 587804554 BGELPTJJILLUKB-JWCWZOIMSA-N 432.333 4.863 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)N1 587836572 ALRSPXLSGKNCPQ-PVSQZPHNSA-N 446.316 4.583 0 1 IJAF COc1ccc(C(C)(C)C)cc1[C@H]1N[C@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962694431 HBALDJCJMRXZGR-HKUYNNGSSA-N 425.422 4.839 0 1 IJAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@](CCc2cc(F)c(F)c(F)c2)(c2cccc(F)c2)N1 962900596 RRGQHVXIDSXLKM-RDPSFJRHSA-N 447.403 4.857 0 1 IJAF CC1=C[C@H](CNC(=O)CCCC(=O)O)[C@@H](C(C)C)C[C@@H]1Cc1nc2cccc(C)c2[nH]1 2356623872 MLECKZPOWRGTQV-VAMGGRTRSA-N 425.573 4.640 0 1 IJAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CCC5=C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356753574 JLISZLJGTVNTPC-XIEQMZJESA-N 430.629 4.685 0 1 IJAF CCCC(=O)N[C@H]1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21 29038737 KVDPUCCGORKFOD-QHCPKHFHSA-N 448.636 4.565 0 1 IJAF CC[C@@H]1CCCCN1CC(=O)N1N=C(c2cc3ccccc3oc2=O)C[C@H]1c1ccccc1 84605245 SIRAFHSIIDFCTL-QPPBQGQZSA-N 443.547 4.735 0 1 IJAF COc1cc(-c2cc3ccccc3n2C(=O)OC(C)(C)C)[nH]c1/C=C1/SC(=O)NC1=O 95556516 MNDBRJVWRPEMQZ-WOJGMQOQSA-N 439.493 4.752 0 1 IJAF O=C(Nc1ccc(Cl)cc1)Nc1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1 95589076 GUNZAPDZVBJIKK-UHFFFAOYSA-N 427.869 4.512 0 1 IJAF CC(C)C[C@@](C)(NC(=O)c1ccc2ccccc2c1OCCOc1ccccc1)C(=O)O 96170066 ANNXRMWDEFSBDZ-AREMUKBSSA-N 435.520 4.917 0 1 IJAF COc1cc2c(cc1OC)[C@@H](CCCCCOC(=O)CCc1ccccc1)N(C)CC2 96923162 YTWKGNRJQABQSD-HSZRJFAPSA-N 425.569 4.969 0 1 IJAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](NS(C)(=O)=O)CC[C@@]43C)[C@@H]1CC=C2c1cccnc1 141915634 PKFACUJTXKXAGE-IOIYHLTJSA-N 426.626 4.956 0 1 IJAF CN1C(=O)CCCCCCCCC(=O)OC[C@H]2[C@H](C[C@H]3CC[C@H]2N3C)c2ccc1cc2 253638951 DBPGONCPPLDYIH-JLLPCOHGSA-N 426.601 4.893 0 1 IJAF C[C@H]([C@@H]1CC[C@@H](C)C(=O)O1)[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 255208982 FEFDJOBEOGWDAH-KIBUENEXSA-N 432.645 4.955 0 1 IJAF COc1ccc2cc3n(cc-2c1=NCCc1ccc(F)cc1)CCc1cc2c(cc1-3)OCO2 377840004 FTAXNKBQHSEZFA-UHFFFAOYSA-N 442.490 4.836 0 1 IJAF O=C(CCCCN1CCN(c2ccc(Cl)cc2)CC1)Nc1nc2ccccc2s1 473096915 CLOMQXJVPZOFAG-UHFFFAOYSA-N 428.989 4.881 0 1 IJAF Brc1ccc([C@@H](c2nc3c(Br)ccnc3[nH]2)N2CCCC2)cc1 586985219 LRZCCCVUEWSYJB-HNNXBMFYSA-N 436.151 4.668 0 1 IJAF C[C@]1(c2cccnc2Br)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587321713 DVDDZASTQUXEGN-WIYYLYMNSA-N 428.257 4.963 0 1 IJAF C[C@H](Oc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1)C(=O)O 587349825 QPLZKAMGFNGZLO-HVKUTMBPSA-N 436.435 4.658 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1ccc(OC(=O)c4ccccc4F)c(OC)c1)[C@@H](C2)C3=O 587428116 WRSCWERZBFBRKT-XDHUDOTRSA-N 434.419 4.551 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(Cl)cnc1Br 587548156 SLTAVGJFYVKRKT-YJBOKZPZSA-N 432.657 4.906 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CCN(CCc1ccc(F)cc1)CC2 587572040 QLEPJTKSSHDBLB-QHCPKHFHSA-N 433.479 4.570 0 1 IJAF CC(C)(C)OC(=O)N1CCC[C@@H]1C[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587583271 RDELENNASJZEMW-UHUZZHMISA-N 439.508 4.902 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](C(=O)c2ccccc2Br)N1 587680918 VLGPAOOGFQLZEW-FVMDXXJSSA-N 427.111 4.809 0 1 IJAF Cc1ccc([C@]2(CC(=O)C(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587722803 SXYXGNPIWZSPIK-ODXCJYRJSA-N 426.276 4.899 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2cc(C=O)n(C)c2)(c2ccccc2F)N1 587726956 MTDKBAGFMBQWKY-XMHCIUCPSA-N 445.307 4.704 0 1 IJAF CO[C@H]1C[C@@H]2O[C@@H](c3nc(C(=O)O)cs3)CC[C@@H]2[C@H]1COc1ccc(Cl)c(C)c1 653717013 HUQZFXSMBFRVFL-ACJWMLNOSA-N 437.945 4.753 0 1 IJAF Nn1c(SCC(=O)c2cccs2)nc2cc(-c3ccc(Cl)cc3)sc2c1=O 958026464 JZGAPFRWLNQJKM-UHFFFAOYSA-N 433.967 4.529 0 1 IJAF CCOC(=O)C[C@@]1(c2ccc(NC(=O)OC(C)(C)C)cc2)NCCc2cc(C)c(F)cc21 962148712 UKMBGIUGPCWDPL-VWLOTQADSA-N 442.531 4.824 0 1 IJAF Cc1ccc(OCC(=O)O)c2c1[C@H](C)C[C@@]21c2cccc(F)c2CCN1[C@@H]1CCSC1 962701332 GFHIOEBUKZITLM-RYUVBPIJSA-N 441.568 4.712 0 1 IJAF C[C@]1(O)CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1 1772618573 MLSRIJONEUXJRW-JVOPVGAMSA-N 439.571 4.838 0 1 IJAF CS(=O)(=O)c1ccc(Nc2nccc(Nc3nc4ccc(Cl)cc4s3)n2)cc1 1857547115 YNBDGVKQPXQFIQ-UHFFFAOYSA-N 431.930 4.630 0 1 IJAF CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2ccc3c(c2)CCC3)CC1 1911574952 IYYZHUORVDBVDO-UHFFFAOYSA-N 431.502 4.684 0 1 IJAF CC1=CCCC(C)=CC[C@H](C(C)(C)O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)CCC(C)=CCC1 2356733482 YRMNOGCLIIGQEI-UJXAWSPFSA-N 436.633 4.809 0 1 IJAF CCOc1c2ccc(C(=O)NCc3ccc(C(F)(F)F)cc3C(F)(F)F)cc2nn1C 8762923 NGUZPGUGCBZPAO-UHFFFAOYSA-N 445.363 4.940 0 3 IJAF O=C(NCc1ccccc1)N[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3[C@H]1Cc1ccccc1 206045184 QFRDYZKNEOBQNE-MEWSVHOLSA-N 445.607 4.668 0 3 IJAF CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3cccnc3)[nH]c(=O)c12 13585182 RVQZIDJAMAEGLG-UHFFFAOYSA-N 434.714 4.617 0 1 IJAF CC[C@]1(c2ccc(I)cc2)Oc2ccccc2-n2cccc2C1=O 13675317 BYQZTVBGDBOEAX-HXUWFJFHSA-N 429.257 4.963 0 1 IJAF CCCCOc1cccc([C@H](O)/C=C/c2cccc(C[C@H](O)c3cccc(C(=O)O)c3)n2)c1 13833513 VNVMCRUILIWSLZ-LASATKFFSA-N 447.531 4.982 0 1 IJAF C[C@]1(c2ccco2)O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@@H]5[C@@H]4CC[C@]3(C)[C@]2(C(=O)CF)O1 27074619 FYEMQBVLVLEODL-WXHORGIDSA-N 442.527 4.897 0 1 IJAF COc1cc2c(cc1OC)C[C@H](OC)[C@@H](NCCC(c1ccccc1)c1ccccc1)C2 27725384 NXCDYMUFSWUAHU-UIOOFZCWSA-N 431.576 4.998 0 1 IJAF O=C(NC12CC3CC(CC(C3)C1)C2)c1cnn2c1N[C@H](c1cccnc1)C[C@@H]2C(F)(F)F 64559261 VBKRXAWTMUAUFL-RJDNYWAMSA-N 445.489 4.637 0 1 IJAF CC(C)[C@H](C)CC[C@](C)(O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 66259865 NAPNLPVMHUZNFG-BHTYWNIDSA-N 448.688 4.691 0 1 IJAF Cc1ccc(C)c([C@@H](CC(=O)c2c(O)n(C)c3ccccc3c2=O)NCc2ccccc2)c1 68591769 SYSUWCIYICCIFK-HSZRJFAPSA-N 440.543 4.965 0 1 IJAF biogenic C[C@@H](c1ccc(-c2cc[nH]c(=O)c2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O 96178517 UWDFOMGWYKIOAS-AFMDSPMNSA-N 432.520 4.613 0 1 IJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H](C)NCCc1ccccc1 114099762 MMJCPSMKZRLPHI-IBGZPJMESA-N 445.003 4.707 0 1 IJAF C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 118925067 NTIXPPFPXLYJCT-ATDFMCHNSA-N 436.677 4.525 0 1 IJAF NC(=O)c1ccc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1cccc(-c2ccc(F)c(F)c2)n1 169341677 QCMYKCSQUZCSDO-PZJWPPBQSA-N 437.494 4.551 0 1 IJAF CC(=O)Nc1ccc2c(c1)CCN2Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 205213137 HYELCPCSWPDLEI-UHFFFAOYSA-N 432.364 4.520 0 1 IJAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)CC1CCCCC1 206935256 HNSQNWLUSCVTLN-OAQYLSRUSA-N 448.972 4.704 0 1 IJAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(OC(C)C)cc2[nH]1 586939199 YWZBSOUHMQYXMO-LJQANCHMSA-N 447.626 4.740 0 1 IJAF Cc1ccc(-c2csc3ncnc(SCc4nc5c(O)nc(S)nc5[nH]4)c23)cc1 587039423 UOGDCMOJYCUBPX-UHFFFAOYSA-N 438.563 4.620 0 1 IJAF CC(C)Oc1cc2nc([C@H]3CSCN3C(=O)C(C)(C)C)[nH]c2cc1Br 587043067 PCXYTARRTFEBTM-CQSZACIVSA-N 426.380 4.733 0 1 IJAF C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cc(Br)c(F)c(F)c4[nH]3)cc2N1 587125981 ILDVNGUDEAZGII-ANLVUFKYSA-N 436.182 4.775 0 1 IJAF CC1=C(c2ccc3nc([C@@H](Nc4ccccc4)c4ccccc4F)[nH]c3c2)NNC(=O)C1 587149848 NMDBITPOFJDQBQ-DEOSSOPVSA-N 427.483 4.659 0 1 IJAF CC(C)(C)OC(=O)[C@]1(C2=COCCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587361493 ZAYHCHOWSLLKEI-SQJMNOBHSA-N 440.467 4.665 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1c[nH]c(C(=O)O)c1)(c1ccc(Cl)cc1Cl)O2 587377767 YUUNYJVBPOXQRD-OAQYLSRUSA-N 431.275 4.819 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](/C(=C/N(C)C)c1ncc(C(F)(F)F)cc1Cl)O2 587380832 BIDDMYZQDJPMEO-GQPJMJRUSA-N 425.838 4.581 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc3c(c1)CCC(=O)N3)(c1c(F)cccc1F)O2 587382085 NZIMOPGJPVUEQE-VWLOTQADSA-N 434.442 4.649 0 1 IJAF COc1cc2c3c(c1)O[C@@](C[C@@H]1CCCC[C@H]1C(=O)O)(c1ccccc1OC)[C@@H](C2)C3=O 587442179 KHVUDHRGXOFWRR-UQYJLUHSSA-N 436.504 4.628 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1cccc(F)c1I)CC2=O 587473155 XTZKDMPIJYCHDT-MRXNPFEDSA-N 426.225 4.795 0 1 IJAF Nc1cccc([C@@]2(c3ccc4c(c3)OCCO4)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587511102 NGRPXPBJDTYGRY-HHHXNRCGSA-N 427.500 4.828 0 1 IJAF CCN(CC)c1ccc(-c2nn(-c3ccc(Cl)c(C)n3)c(=O)c3ccccc23)c(O)c1 587665441 NGFAZNZKTABXQO-UHFFFAOYSA-N 434.927 4.961 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc3[nH]nc(Br)c3c2)N1 587682657 NACYOJMQFKYIQO-BCTVWOGZSA-N 439.126 4.851 0 1 IJAF CCOC(=O)C[C@@]1(c2ccccc2Cl)N[C@@H](C)Cc2cc(Br)c(F)cc21 587699329 SEGBBJQAUJEPIT-YUNKPMOVSA-N 440.740 4.973 0 1 IJAF Cc1c([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)nnn1-c1cccc(Cl)c1 587700831 MOKCTFIBKQIYBE-GIPWTMENSA-N 449.755 4.928 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(CCN(C)C)c3ccccc23)N1 587757510 OFKSLIFTSATDQN-RCDICMHDSA-N 430.365 4.728 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1c(O)cccc12 587830543 DABSOWJTVOKCAI-MYODQAERSA-N 438.296 4.664 0 1 IJAF COC(=O)c1ccc2ccn(Cc3nnc(S[C@H]4C=CCCC4)n3-c3cccnc3)c2c1 621478362 PNEOCZLMKVEOIH-FQEVSTJZSA-N 445.548 4.653 0 1 IJAF CCC1([C@H]2c3c(ccc(OC)c3OC)CCN2C(=O)c2ccc(C(F)(F)F)cc2)COC1 962668358 CNOACEWRFXXLBV-OAQYLSRUSA-N 449.469 4.889 0 1 IJAF COc1ccc([C@@]2(c3cccc4ccccc34)N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1 962894356 IVLBJKHFGKWAJZ-AHKZPQOWSA-N 427.475 4.878 0 1 IJAF Cc1ccc2[nH]c(C)c([C@@H]3c4scnc4C[C@H](C(=O)O)N3C(=O)OC(C)(C)C)c2c1 963152045 SUFVFZXLUPIYAJ-SJLPKXTDSA-N 427.526 4.577 0 1 IJAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@H](c2ccc(OCc3ccc(F)c(F)c3)cc2)N1 963238465 ZDJRDVJDMIJFOK-RPBOFIJWSA-N 446.453 4.780 0 1 IJAF COc1c(OC)c2c(c(OC)c1-c1c[nH]c3ccccc13)O[C@@H]1Nc3ccccc3[C@]21OC 1857550108 QIDTZJFVYOHUBF-UIOOFZCWSA-N 444.487 4.895 0 1 IJAF CCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2 1857587829 QNYPMGHFVPXCHI-UHFFFAOYSA-N 428.627 4.729 0 1 IJAF COc1cc(OC)c(Cl)c(-c2ccc3c(=NC(=O)c4ccccc4)[nH][nH]c3n2)c1Cl 1857588565 QOXHLMBFXQEXNL-UHFFFAOYSA-N 443.290 4.623 0 1 IJAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2356776789 WOJKRRDDERNLBU-UQSGELJUSA-N 430.629 4.973 0 1 IJAF Fc1ccccc1-c1nnc2n1N=C(c1ccc(OC(F)F)c(OCC3CC3)c1)CS2 43062194 IQKDOQFEISKLEY-UHFFFAOYSA-N 446.454 4.833 0 3 IJAF CCCCCOP(=O)(OCCCCC)[C@@](NC(C)=O)(C(=O)OCC)C(F)(F)F 6004742 WLJQWIOWMXAGCC-INIZCTEOSA-N 433.404 4.551 0 1 IJAF CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=S)N3CCCCC3)c2)CC1 13779671 CFUYCRNXBBKXTF-UHFFFAOYSA-N 437.653 4.957 0 1 IJAF CC(=O)NCCCCCCN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1 26250840 ZXOSLEZIMDVKRV-UKILVPOCSA-N 427.539 4.971 0 1 IJAF O=C(c1ccccc1NCc1ccccc1)N1CCN(Cc2c[nH]cn2)c2ccccc2C1 27563594 KVXDVYMBNIQWBD-UHFFFAOYSA-N 437.547 4.684 0 1 IJAF O=C1CCc2ccc(OCCCCN3CCN(c4ccc(Cl)c(Cl)c4)CC3)cc2N1 27744054 DUQFDNPIXJYKCB-UHFFFAOYSA-N 448.394 4.859 0 1 IJAF Nc1cccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)c1 28130409 DQRVOOHZRJYBIQ-RBBKRZOGSA-N 429.973 4.656 0 1 IJAF CCCc1c(OCCCOc2cc(O)c(OC)cc2CC)ccc2c1O[C@@H](C(=O)O)CC2 29405156 PSTYZGXBVHSCTQ-OAQYLSRUSA-N 444.524 4.542 0 1 IJAF COc1ccc(N(Cc2ccc(-c3ccccc3C)cn2)S(=O)(=O)c2ccccc2)cn1 40863231 BTVQVJDHDAUUJA-UHFFFAOYSA-N 445.544 4.856 0 1 IJAF CCC[C@@H](C)Nc1nc(C)cc(N[C@@H](Cc2ccccc2)C(=O)NCCc2ccccc2)n1 45191675 WQIDCNKLWAKEQA-YKSBVNFPSA-N 445.611 4.768 0 1 IJAF O=S(=O)(Nc1cncc(-c2ccc3ncc(-c4ccccc4)n3c2)c1)c1ccccc1 71318019 CTKAOJMAEUTJDY-UHFFFAOYSA-N 426.501 4.864 0 1 IJAF CC(C)[C@@H](NC(=O)c1cccnc1)C(=O)N1CC[C@H](c2ccc(Cl)cc2)C(C)(C)C1 96272190 MZZVGANHQUEBCM-NHCUHLMSSA-N 427.976 4.532 0 1 IJAF O=C(c1cccc(-c2ncc[nH]2)c1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1 149535114 VHXXODCGQKAUJV-FQEVSTJZSA-N 434.446 4.554 0 1 IJAF CCc1nn(-c2ccccc2)c2nc(-c3ccc(N4C[C@@H](C)N[C@H](C)C4)cc3)cc(OC)c12 165012809 DTHATVXQAZKDKM-RTBURBONSA-N 441.579 4.845 0 1 IJAF Cc1ccc(CNc2cc(-c3ccccc3)nc(NC[C@H]3CC[C@H](C(N)=O)CC3)n2)cc1 299830318 YECPKHNIRQRHRN-AQYVVDRMSA-N 429.568 4.768 0 1 IJAF O=C(c1ccc(F)cc1)c1cccc2c1C[C@@H](N1CCC(c3ccccc3)CC1)[C@H](O)C2 473082657 KJLRPXRHPFOJPS-KAYWLYCHSA-N 429.535 4.764 0 1 IJAF O=C(O)c1cc(Br)cc2nc(/C=C/c3c(F)c(F)c(F)c(F)c3F)[nH]c12 587132220 NGCWCLVQGRFVOM-OWOJBTEDSA-N 433.130 4.890 0 1 IJAF O=C1c2ccc(O)cc2OC2(CC(c3ncc4c(Cl)nccn34)C2)[C@@H]1c1ccc(F)cc1 587329576 LOCNXDSBMGRJSQ-HXCHRACESA-N 449.869 4.903 0 1 IJAF CCOC(=O)[C@@]1(CCc2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587348817 OJBJIORQQTZXOS-BVAGGSTKSA-N 434.463 4.825 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(Br)cc(Br)c1O)O2 587378255 TUIVLOPYBPZPHR-AWEZNQCLSA-N 427.092 4.514 0 1 IJAF CCOc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OC(=O)c1ccc(OC)cc1 587399370 JMPPIBUMDNFKPA-HSZRJFAPSA-N 447.487 4.910 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1c(Br)cccc1N1CCCCC1)[C@@H](C2)C3=O 587411518 CXEYBOWTQMGWEG-OYHNWAKOSA-N 428.326 4.937 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(Br)c(F)c(F)c1O 587553074 DMPNKYIIYPAAHE-VLIAUNLRSA-N 449.203 4.841 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC3(CN(C(=O)OC(C)(C)C)C3)C2)N1 587777049 YVEFRXQTJUPGPV-LRTDBIEQSA-N 439.369 4.739 0 1 IJAF Cc1cc([C@]2(CCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc(C)c1O 587822312 MSSVVLNGWDAVBD-ASSNKEHSSA-N 436.321 4.553 0 1 IJAF CC(C)CS(=O)(=O)c1cccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587852232 YZJNIEJOUZRYHR-XCLFUZPHSA-N 440.378 4.642 0 1 IJAF COc1c(F)cc([C@]2(C)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1Cl 962701281 QOYPLFUKVSIMIW-QAPCUYQASA-N 435.776 4.508 0 1 IJAF Cn1c([C@@]2(c3cccnc3)c3ccsc3CCN2Cc2ccco2)nc2ccccc21 962702496 AGVJZNUBNNTMII-RUZDIDTESA-N 426.545 4.973 0 1 IJAF CCCCCOc1ccc([C@@]2(c3ccccn3)N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1 962907105 SRJRMYXUXMLVKD-JYFHCDHNSA-N 434.511 4.681 0 1 IJAF C[C@]1(c2cccc3c2OC(F)(F)O3)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962950984 FTWBYTJTYYJLRI-IBGZPJMESA-N 441.396 4.942 0 1 IJAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CCC5=C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)O[C@@]12CC[C@@H](C)CO2 2356458747 RXCLXOHQWLORQY-LWBWOJLYSA-N 428.613 4.893 0 1 IJAF CCOc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCc1ccccc1N 772542 KBLOPEIBFYQFKJ-LADGPHEKSA-N 449.938 4.729 0 1 IJAF CCN(CC)CCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4049115 KAZHCDVLIBSWTG-VPUSJEBWSA-N 441.575 4.903 0 1 IJAF CCCCCCC1=NO[C@H](c2ccoc2)[C@H]1C(=O)NCCc1ccc(OC)c(OC)c1 4295535 XZYXWCMTDHVMDS-XZOQPEGZSA-N 428.529 4.670 0 1 IJAF CCCCn1c(C)cc2c(c1=O)[C@H]1O[C@](CCCC)(Cc3cc(OC)c(OC)cc31)O2 36379175 QTGBFHADAAZTMV-UKILVPOCSA-N 427.541 4.915 0 1 IJAF CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)[C@](C)(C(=O)OC)c1ccccc1 38149623 GXMQHNQBWIJYMO-SFHVURJKSA-N 449.391 4.914 0 1 IJAF CCOC(=O)c1sc2c(c1N)S(=O)(=O)c1ccc(Cl)cc1N2c1ccccc1 40430410 LGTZSDVWXDLZQH-UHFFFAOYSA-N 434.926 4.776 0 1 IJAF CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2cc(C)ccc2n1 45260477 YQPIBQOIIIQHCV-UHFFFAOYSA-N 432.915 4.893 0 1 IJAF Cc1cccc(-c2nc(NCc3ccc4c(c3)OCO4)ncc2C(=O)N2CCC(C)CC2)c1 82146342 FGGFLPYOEWHRBM-UHFFFAOYSA-N 444.535 4.665 0 1 IJAF COCCn1c(-c2ccccc2)nc2c(NCc3cccc(C(F)(F)F)c3)ncnc21 82178741 YBIFZOUMSNMVOB-UHFFFAOYSA-N 427.430 4.771 0 1 IJAF CC(C)(C)Cc1nc2c(NCCc3cccc(F)c3)ncnc2n1CCc1ccccn1 82179746 NNYFCZFDUSYSTC-UHFFFAOYSA-N 432.547 4.846 0 1 IJAF CN1CCC[C@@H]1CCn1c(-c2ccccc2)nc2c(NCCc3ccccc3F)ncnc21 82180566 OKTALBZKJMZOKJ-OAQYLSRUSA-N 444.558 4.771 0 1 IJAF CCCc1nc2c(NCCc3ccc(Cl)cc3Cl)ncnc2n1C[C@H]1CCCO1 82189397 RHWQQQHHCOZJGQ-MRXNPFEDSA-N 434.371 4.919 0 1 IJAF CC[C@H](C)C(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)[C@H]1OOC(C)(C)[C@@H]1O2 86025599 SQBZDGYHAWUFPT-GCRCYNSTSA-N 436.460 4.937 0 1 IJAF biogenic COc1ccc(C[C@H]2COc3ccccc3CN2Cc2ccc(OCCN(C)C)cc2)cc1 103241351 GWJLPMOZWIETGA-VWLOTQADSA-N 446.591 4.642 0 1 IJAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N1C[C@]2(C)C[C@@H]1CC(C)(C)C2 104581518 FGCOVZMKLDYFQH-BIUUAFBGSA-N 444.660 4.946 0 1 IJAF O=C(O)CCCCCCN1C(=O)C(F)(F)C[C@@H]1/C=C/[C@@H](O)CCCCc1ccccc1 148784679 BBUZBTBHUCTEBZ-KUOZIZRBSA-N 437.527 4.588 0 1 IJAF COC(=O)c1ccc2oc(COc3c(C4CCC4)ccc(-c4cnc(N)cn4)c3F)nc2c1 224555271 GYWUSWHRIQXKLR-UHFFFAOYSA-N 448.454 4.639 0 1 IJAF CC(C)[C@H](CN1CC[C@](C)(c2cccc(O)c2)[C@H](C)C1)NC(=O)CCc1ccc(F)cc1 253638513 PGTXGSOJJNJARN-RAHIQWLESA-N 440.603 4.904 0 1 IJAF C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@H]3C=C[C@@H]4C(C)(C)[C@@H](N(C)C)CC[C@@]45C[C@@]35CC[C@]12C)N(C)C=O 255205332 DCCCMFUGYVCZEK-FRIYJXDSSA-N 442.688 4.579 0 1 IJAF CCn1c(=O)cc(N[C@H]2CC[C@H](OCCOC)CC2)c2cc(-c3cncs3)ccc21 299852632 VOHWAEFKDIHGLY-IYARVYRRSA-N 427.570 4.531 0 1 IJAF CC(C)Oc1cc2nc(C3(c4ccc(O)cc4)CCOCC3)[nH]c2cc1Br 586913940 WNFXMQTXZAOHMP-UHFFFAOYSA-N 431.330 4.915 0 1 IJAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3c4c(ccc3[nH]2)CCCC4)cc1 586944135 LSXIJANWNKZBNK-UHFFFAOYSA-N 437.590 4.691 0 1 IJAF CS(=O)(=O)Nc1ccccc1Cc1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 586949292 SFVVOZQONOCIQW-UHFFFAOYSA-N 434.546 4.802 0 1 IJAF Cc1c(-c2nc3cc(Br)cc(C(=O)O)c3[nH]2)cnn1-c1ccc(Cl)cc1 587075149 COZSARYRSRTTPB-UHFFFAOYSA-N 431.677 4.838 0 1 IJAF CN1CCN(c2ccc3nc([C@H](Oc4ccc(F)c(F)c4)c4ccccc4)[nH]c3c2)CC1 587150038 JRYPUYXJDUYLNK-XMMPIXPASA-N 434.490 4.761 0 1 IJAF CC(C)c1nn(-c2ccc(F)cc2)c2nc(C3CC3)cc(-c3nc4c(O)ncnc4[nH]3)c12 587169104 VLIFGBUCFHHSDL-UHFFFAOYSA-N 429.459 4.599 0 1 IJAF CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2ccc(F)c(Br)c2[nH]1 587198671 OZUVBESMTFTCCN-UHFFFAOYSA-N 439.288 4.990 0 1 IJAF Cc1nc2cccc3c2c(c1[C@H](c1ccccc1)[C@@H]1C(=O)Oc2c(O)cccc2C1=O)CC3 587216725 KRRXJLKEIVHOEK-DQEYMECFSA-N 435.479 4.897 0 1 IJAF Cc1ccc([C@@]2(c3ncccn3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587333905 DAYJIDXJRHBWEY-ZEQKJWHPSA-N 426.447 4.932 0 1 IJAF CN(C)CCOc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587337823 OYRHFKYEIHLWQO-AZGAKELHSA-N 435.495 4.746 0 1 IJAF COc1cc2c3c(c1)O[C@@](c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)(C1CC1)[C@@H](C2)C3=O 587419826 ZUEUQDNAJRCRSJ-ORAYPTAESA-N 440.710 4.629 0 1 IJAF COc1cc2c3c(c1)O[C@]1(CCN(C(=O)OCc4ccccc4)[C@@H](C(C)C)C1)[C@@H](C2)C3=O 587440394 ZFLBGLGZJIJNIU-UZINWLIJSA-N 435.520 4.639 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(C(=O)OCC)n1C(=O)OC(C)(C)C)CC2=O 587472095 XZTRPECEXXOHIP-HXUWFJFHSA-N 443.496 4.813 0 1 IJAF C[C@H](NC(=O)OC(C)(C)C)[C@]1(C2CCOCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587510995 MLZVXHTXMXZXMZ-LMKMVOKYSA-N 429.557 4.609 0 1 IJAF COc1ccc(Br)cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587538162 CNTCQPHPKMUDGU-WIYYLYMNSA-N 427.250 4.866 0 1 IJAF CN(C)c1cc(Br)ccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587542986 ZQVOEEYUAUXJIK-SIKLNZKXSA-N 440.293 4.924 0 1 IJAF CCN1CCC[C@@H]1Cn1c(C)cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C 587576164 HXFGVERNDQSNID-RMQVNJIYSA-N 446.547 4.998 0 1 IJAF CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587579447 NKUXJZVKEODWRH-ZCPGDWHISA-N 439.508 4.808 0 1 IJAF CCOC(=O)[C@H](Cc1ccccc1C)[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587595181 JQWRCVDYCNIRDB-XAXKJMDRSA-N 446.499 4.843 0 1 IJAF O=C(O)CC[C@@]1(CCC(=O)c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603661 OOXCXPGOCPCPMO-ZEQKJWHPSA-N 446.455 4.621 0 1 IJAF CCOc1ccc(-c2nn(C(=O)Cc3nc(C)cs3)c(=O)c3ccccc23)cc1OCC 587669919 GYAWPNFFHRYJMW-UHFFFAOYSA-N 449.532 4.509 0 1 IJAF COc1c(Br)cccc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587680932 VOLGORARDMVYTN-JDNHERCYSA-N 429.127 4.983 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2cnc3ccccn23)(C(F)(F)Cl)N1 587705328 MXNCLVILFOVDNN-DYZYQPBXSA-N 444.682 4.845 0 1 IJAF COc1ccc(-c2nnc(-c3ccc4nc(CC(=O)OCc5ccccc5)[nH]c4c3)o2)cc1 587781855 DOYIVARHRZYROA-UHFFFAOYSA-N 440.459 4.574 0 1 IJAF CCOC(=O)C[C@@]1(Cc2cccc(C)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587799199 RBJGEKILWYLXQA-IVZQSRNASA-N 434.349 4.822 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(COc2ccc3ccc(=O)oc3c2)N1 587842047 OIAQRORERIDXEV-LAJNKCICSA-N 432.289 4.523 0 1 IJAF CCOC(=O)c1[nH]c2c(c1C)[C@]1(CCC2)NC2(CC2)Cc2ccc(Br)cc21 961613269 HLIWRLCRTYQJBY-JOCHJYFZSA-N 429.358 4.521 0 1 IJAF COc1cccc([C@]2(c3ccc(CN4CC=CC4)cc3)NCCc3cc(C)c(F)cc32)c1 962095633 VVKZQWYDIGPHSV-NDEPHWFRSA-N 428.551 4.952 0 1 IJAF Cc1cc2c(cc1F)[C@H]([C@@H]1NN(c3ccc(C(F)(F)F)cc3)C(=O)N1C(C)C)NCC2 962150264 YTLNFSXENTZTIP-WOJBJXKFSA-N 436.453 4.521 0 1 IJAF CCn1ncc([C@@]2(C(F)(F)F)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c1C 962962790 VBMIYAOEWWGXDL-IBGZPJMESA-N 447.423 4.688 0 1 IJAF CC[C@H]1Nc2ccccc2NC2=C1[C@@]1(CC(C)(C)C2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963526916 PFKSNEUBVRCWEH-LQKRRCOGSA-N 447.579 4.885 0 1 IJAF COc1cc(N(CC2CC2)c2ccc(F)c3ccccc23)cnc1C(=O)[C@@H]1C[C@@H]1C(=O)O 1772636724 WTRVUWXJDQYQJK-MOPGFXCFSA-N 434.467 4.834 0 1 IJAF COc1cc(N(CC2CC2)c2ccc3cccc4c3c2CC4)cnc1C(=O)[C@H]1C[C@H]1C(=O)O 1772652153 VUVDRPVJLHQYMJ-LEWJYISDSA-N 442.515 4.794 0 1 IJAF CC(C)=CC(=O)N[C@@H]1CC2=CC[C@H]3[C@@H]4CC[C@@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1O 2356648510 DYWKDRVBLDKWSU-IJJACYRDSA-N 442.688 4.937 0 1 IJAF CC(=O)c1ccccc1N1CCN(CCCCCC(=O)N[C@@H]2CCCc3ccccc32)CC1 13586545 NTIASQFANBLTMM-AREMUKBSSA-N 447.623 4.765 0 1 IJAF Cc1cc(C)c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c([C@@H](CC(C)C)c2ccc(F)cc2)c1 13824686 YXCVOFSBSRBCGH-FSSWDIPSSA-N 432.532 4.586 0 1 IJAF O=C(NCCC1=CCCCC1)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12 15959375 KLGDUVLGRKMZRB-ILBGXUMGSA-N 425.532 4.645 0 1 IJAF biogenic COCc1ccc(CN(Cc2nc3ccccc3[nH]2)[C@H]2CCCc3cccnc32)c(CN)c1 66112315 HTTYROVIMQHHGU-VWLOTQADSA-N 441.579 4.643 0 1 IJAF COc1cc([C@@H]2SCC(=O)N2CCCNc2ccnc3cc(Cl)ccc23)ccc1O 72106780 AHHAUSDPPBUIGC-QFIPXVFZSA-N 443.956 4.679 0 1 IJAF CCCCOCCOC(=O)[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(C)C 82082577 XOHUSUAALVCSNE-SFHVURJKSA-N 438.977 4.578 0 1 IJAF CCN(C)c1ncc(C(=O)NCc2ccccc2C(F)(F)F)c(-c2cccc(C)c2)n1 82145420 QPFMPLKTLNSVOO-UHFFFAOYSA-N 428.458 4.857 0 1 IJAF CC/C=C\C/C=C\C/C=C\CCCCC[C@H](O)CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C 96094958 ZJZLUQLCVQGASB-CZWGOAJPSA-O 438.629 4.639 0 1 IJAF in-vitro O=C1N(c2ccccc2)c2ncnc(N3CCCCC3)c2[C@@H]2[C@H](N3CCCC3)CCCCN12 103202509 FYCMFADOXAYJKF-GGAORHGYSA-N 446.599 4.730 0 1 IJAF COc1cc(-c2nc(Oc3cccc(C(F)(F)F)c3)n(C)n2)ccc1-n1cnc(C)c1 114913511 UAAJAJHKTPDSQY-UHFFFAOYSA-N 429.402 4.796 0 1 IJAF CC(C)n1cc(CN2CCC(N3C(=O)c4c(C(N)=O)cccc4[C@H]3C)CC2)c2ccccc21 117386231 AMCUOQGXZLNRJN-GOSISDBHSA-N 444.579 4.503 0 1 IJAF CCNC(=O)COc1cccc([C@H](C)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)c1 141826470 DJGYHTVQACKMJB-HNNXBMFYSA-N 447.564 4.750 0 1 IJAF Cc1nn(Cc2ccc(NC(=O)c3oc4ccc(F)cc4c3C)cc2)c(C)c1CC(=O)O 144900606 GQUXKUQJYPOKFH-UHFFFAOYSA-N 435.455 4.621 0 1 IJAF COc1cccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1 147043654 LKEVQRQSOCDDOH-UHFFFAOYSA-N 441.413 4.756 0 1 IJAF COc1cccc2cc(-c3csc(NC(=S)Nc4ccc(F)cc4)n3)c(=O)oc12 261187015 XTOVOCNPKMKKHW-UHFFFAOYSA-N 427.482 4.873 0 1 IJAF CC(C)C[C@H](NC(=O)Cn1ccc2cc(Nc3ccc4cnccc4c3)ccc21)C(=O)O 299835296 XQQGVGHKCUWNGM-QFIPXVFZSA-N 430.508 4.549 0 1 IJAF O=C1N(Cc2cccc(Cl)c2)c2cccn2S(=O)(=O)N1Cc1cccc(Cl)c1 473082035 FNVKFPJNNDWQTQ-UHFFFAOYSA-N 436.320 4.530 0 1 IJAF O=S(=O)(/C=C/c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1)c1ccccc1 586924299 ORSMTNHHISHPIE-VOTSOKGWSA-N 447.232 4.669 0 1 IJAF O=C(Nc1ccc(-c2nc3nc(Cl)c[nH]c-3n2)cc1)c1ccc(Br)cc1 586984961 WSUFMFJDVLZAEO-UHFFFAOYSA-N 428.677 4.640 0 1 IJAF Nc1ccc(-c2ccc3nc(CCn4ncc5cc(Br)ccc54)[nH]c3c2)cc1N 587002792 OIGMFBIZCGXUQW-UHFFFAOYSA-N 447.340 4.749 0 1 IJAF COC(=O)c1ccc2nc(Cc3csc(-c4ccc(Br)s4)n3)[nH]c2c1 587016887 FRUXHKURVQSCGE-UHFFFAOYSA-N 434.340 4.888 0 1 IJAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4coc5cc(F)ccc45)[nH]c3c2)cc1 587173960 DQRPGJUOYNHZSI-UHFFFAOYSA-N 437.452 4.925 0 1 IJAF COc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1NC(C)=O 587339723 UQWFPWAOWQOXIX-NOZRDPDXSA-N 435.451 4.773 0 1 IJAF Cn1ccnc1C[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345364 ZGMBLVXJPOSCLO-AZGAKELHSA-N 428.463 4.762 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1[C@@H]1CCCN1C(=O)OCc1ccccc1 587584568 YOADOMVOUYULLV-KIVTUJJHSA-N 445.471 4.524 0 1 IJAF CCOC(=O)[C@H](Cc1ccc(C)cc1)[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587597537 QWWAQPOXFUYGNV-HRRBBWQUSA-N 446.499 4.843 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1cc(N)ccc12 587746066 LFYXZNMASTXSTA-SFDCACGMSA-N 437.312 4.541 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCN(c3nc4ccccc4o3)CC2)N1 587764924 ALPGSWGJUZMJNG-ZDUSSCGKSA-N 430.321 4.759 0 1 IJAF CCOc1ccc([C@]2(CCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587800892 HWCLVPNJEASTML-ZSEKCTLFSA-N 436.321 4.630 0 1 IJAF COc1cccc2cc3c(nc12)[C@](CCCC(=O)O)(c1cc(F)cc(Cl)c1)NCC3 963048053 RGVSBZPUWKIFJD-QHCPKHFHSA-N 428.891 4.680 0 1 IJAF CCN1C(=O)[C@]2(c3cc(C)cc(Br)c31)c1c(F)cccc1C[C@@H]1CCCN12 963113533 UPQAVYISKZWBLQ-NYHFZMIOSA-N 429.333 4.527 0 1 IJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(C)c1cccc(O)c1F 963857333 YZAULGKJJMUGPH-GYCJOSAFSA-N 429.488 4.740 0 1 IJAF COC(=O)c1ccc(-c2cnc3ncn([C@@H](C)c4cc5cccnc5cc4C)c3n2)cc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c1ccccc1)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1 12482445 AJYKLACDXRYGQD-UTKZUKDTSA-N 435.442 4.847 0 3 IJAF COc1ccc(C2=Nn3c(nnc3-c3ccccc3Cl)SC2)cc1OCC1CC1 43077415 UEKKLXKPDPZNIT-UHFFFAOYSA-N 426.929 4.754 0 3 IJAF c1ccc(CNCCNCCCCCCCCCCNCCNCc2ccccc2)cc1 22933962 FWJDOMSVNDIGBP-UHFFFAOYSA-N 438.704 4.866 0 1 IJAF COC(=O)C(C)(C)CCCOc1ccc(OCCCC(C)(C)C(=O)OC)c(C(C)=O)c1 25979053 AKZHICWBVJYIMV-UHFFFAOYSA-N 436.545 4.606 0 1 IJAF CS(=O)(=O)c1ccc(N(Cc2cccs2)C(=O)Nc2ncc(Cl)s2)cc1 28130568 MGLWWYZPJXNNMY-UHFFFAOYSA-N 427.960 4.500 0 1 IJAF COc1cccc(/C=C/C(=O)Nc2ccc(-c3nc4cc(CC(=O)O)ccc4o3)cc2)c1 28524659 UOUILQHLHKSOPU-WUXMJOGZSA-N 428.444 4.782 0 1 IJAF CCCN(c1ccccc1Br)S(=O)(=O)c1ccc(O)c(C(F)(F)F)c1 28568941 MPAUXBWDHQEKEE-UHFFFAOYSA-N 438.265 4.779 0 1 IJAF COc1ccc(NC(=O)Nc2ccc(OC)c(-c3c(Br)cnn3C)c2)cc1 36425841 XOBFSDQTMCDCAD-UHFFFAOYSA-N 431.290 4.511 0 1 IJAF Cc1cc(Cl)ccc1Nc1cc(C(F)(F)F)c(C(=O)NCC2CCOCC2)cn1 40394671 OVVYXZVWNGQLQD-UHFFFAOYSA-N 427.854 4.962 0 1 IJAF CC(=O)O[C@@H]1CN([C@@H]2Cc3cccc4cccc2c34)CC[C@@H]1c1cn(C)c2ncccc12 40567083 CESTVULNPDJEOK-NIJXNBFTSA-N 425.532 4.745 0 1 IJAF CC[C@H](C)CNC(=O)c1cccc(-c2ccc(CN3CCC(N4CCCC4)CC3)cc2)n1 45202677 BQQWROQKTPNFOZ-NRFANRHFSA-N 434.628 4.585 0 1 IJAF COc1ccc(-c2cccc(NC(=O)c3ccc(F)cc3)c2)cc1CN1CCCN(C)CC1 45324976 DEQAZNTZSHRVKA-UHFFFAOYSA-N 447.554 4.891 0 1 IJAF Cc1ccc(-c2nc3c(NC4CCCCCC4)ncnc3n2CCCN2CCCC2=O)o1 82190778 JIGCZWADUXZDHT-UHFFFAOYSA-N 436.560 4.542 0 1 IJAF COc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)NC2CCCCC2)[C@H](CO)N3C)cc1 95878808 SWNPATJGLZBUQO-ZSQFBXSQSA-N 449.595 4.578 0 1 IJAF COc1ccc2c(Cc3cc(F)cc(F)c3)c3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2 101403086 FKQRZXBJSBVAPR-UHFFFAOYSA-O 448.445 4.662 0 1 IJAF CN1[C@@H]2CC[C@@H]1c1c(n(C)c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc13)C2 113222340 DLDZQKDOEVDXJB-AUSIDOKSSA-N 425.532 4.600 0 1 IJAF COc1ccc(CN2CCN([C@H](c3ccccc3OC)[C@@H](O)c3ccc(C)cc3)CC2)cc1 169332521 WHBHXJUJBJQVKA-IZLXSDGUSA-N 446.591 4.605 0 1 IJAF Cc1c(O)n(-c2ccc(SC(F)(F)F)cc2)c(=O)n1Cc1ccnc2ccccc12 169724683 MLWPRVOAUWTBMR-UHFFFAOYSA-N 431.439 4.861 0 1 IJAF CC[C@@H]1CCCCN1CC(=O)N1N=C(c2cc3ccccc3oc2=O)C[C@@H]1c1ccccc1 195508332 SIRAFHSIIDFCTL-ZJSXRUAMSA-N 443.547 4.735 0 1 IJAF O=C1c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Cl)cc21 299837346 QKQJPECJVRRXBX-UHFFFAOYSA-N 426.907 4.821 0 1 IJAF FC(F)(F)c1cnc2[nH]c(/C=C\c3cc(Br)c4c(c3)OCCO4)nc2c1 587001582 NVXTUUWEQSZABT-UPHRSURJSA-N 426.192 4.681 0 1 IJAF CCCOc1cc2nc(-c3nc(Cl)cnc3Br)[nH]c2cc1Br 587005212 CNLGBCDYWOQGGT-UHFFFAOYSA-N 446.530 4.987 0 1 IJAF COc1c(Cl)cc(Cl)c(OC)c1-c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587044385 AGIFOLIAVGQODZ-UHFFFAOYSA-N 427.597 4.968 0 1 IJAF CCOC(=O)[C@H](OC(=O)c1ccccc1)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587105931 HHPWMAPZNDMULB-RUZDIDTESA-N 437.451 4.907 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2cc(OC)ccc2Oc2cc(O)cc(O)c21 587484809 IFTQEINQMNVLOK-VWLOTQADSA-N 434.444 4.779 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(C(F)(F)F)nn(C)c2Cl)N1 587715594 CDELAFFOFSHARW-PWCHPLFNSA-N 426.639 4.618 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(OCCCn3ccnc3)c2)N1 587755388 PEVQMDYKRGORES-IVZQSRNASA-N 444.348 4.877 0 1 IJAF COC(=O)c1cc2c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)ccc(OC)c2o1 587829266 PWJPQMJTEACTAQ-OVWNDWIMSA-N 448.288 4.753 0 1 IJAF CCOC(=O)[C@]1(c2ccc(C)cc2C)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962650185 YNAJBYRSRILPJX-IRPSRAIASA-N 440.587 4.857 0 1 IJAF O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1 1857775048 PAZJLCGVFVMKKH-UHFFFAOYSA-N 439.625 4.513 0 1 IJAF CC(=O)N1CCN(Cc2ccc3oc(-c4cccc(-c5ccccc5)c4)cc(=O)c3c2)CC1 1911573065 RYMBONHQPVFNSG-UHFFFAOYSA-N 438.527 4.791 0 1 IJAF COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@H](C)[C@@H]2OC 2356407570 FCFAWFPHAOTXPJ-QAJFTPDKSA-N 430.497 4.633 0 1 IJAF CC(C)CNC(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCc2ccccc2C1 746414 SUSDTBUOAUHIBZ-UHFFFAOYSA-N 433.577 4.949 0 1 IJAF CCOc1ccccc1C1=NO[C@@H](c2ccsc2)[C@H]1C(=O)NCCc1ccc(F)cc1 770543 IKCVEQVFFZGWOQ-GMAHTHKFSA-N 438.524 4.737 0 1 IJAF CC[C@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4050830 GUQJHEGHAHSETN-AFKLIHKDSA-N 442.559 4.969 0 1 IJAF COc1cc(Cl)ccc1OC[C@@H]1CN(Cc2ccc(Br)cc2)CCCO1 13579675 OTUBEIKPCDKCPU-SFHVURJKSA-N 440.765 4.781 0 1 IJAF O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1Cl)c1ccccc1 13736208 LTSSKWVSNPFEDQ-QHCPKHFHSA-N 432.907 4.906 0 1 IJAF N#Cc1cccc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(-c3ccc(Cl)cc3)c2=O)c1 25235572 PEZUTJCKVBQPHZ-MJGOQNOKSA-N 444.922 4.692 0 1 IJAF biogenic Nc1ccccc1SC[C@@H]1CO[C@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1 28134464 WOBSVVYLPWQEIY-UGKGYDQZSA-N 429.973 4.656 0 1 IJAF CCCCOc1ccc(-c2[nH]c3ccccc3c2C2=C(Br)C(=O)NC2=O)cc1 40404570 QVQZKRPLFLBOOZ-UHFFFAOYSA-N 439.309 4.776 0 1 IJAF COc1cc(OC)cc([C@H]2C3=C(COC3=O)Nc3cc(OCc4ccccc4)ccc32)c1 40938754 BKXVMMGJUGJPIE-XMMPIXPASA-N 429.472 4.651 0 1 IJAF CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@@H]2CCCN2C)cc1 42889154 WAVFWCJMJRGYQT-QFIPXVFZSA-N 448.611 4.602 0 1 IJAF Cc1ccc(NC(=O)c2ccc(CN3CCCN(Cc4cccc(O)c4)CC3)cc2)cc1F 45322104 QWTMDVAQEPNTHI-UHFFFAOYSA-N 447.554 4.800 0 1 IJAF CCn1nc(C)c2c1CCN([C@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1cccc(C)c1 49036036 GVRHRBWMTIBLNU-BVAGGSTKSA-N 430.596 4.539 0 1 IJAF C[C@H](CNc1ncnc2c1nc(-c1ccoc1)n2CC[C@@H]1CCCN1C)c1ccccc1 82188188 ZCIRDWBGGFINGU-NQIIRXRSSA-N 430.556 4.786 0 1 IJAF Cc1nc(N(C)[C@H]2CCc3c(CC(=O)O)c4ccc(Cl)cc4n3C2)c2ccccc2n1 203539105 RCBKHWAHVHHCBH-INIZCTEOSA-N 434.927 4.625 0 1 IJAF CC(C)(C)OC(=O)N1CCC[C@H]1COc1c(C2CCC2)ccc(-c2cnc(N)cn2)c1F 224572317 FUOZTIMBHFJLBE-INIZCTEOSA-N 442.535 4.911 0 1 IJAF CC(=O)O[C@H]1CC[C@@H](C)[C@@]23C[C@@H](C[C@@H](OC(=O)/C=C\c4ccccc4)[C@]12C)C(C)(C)O3 238747630 DQWLBHRONRCNFM-ZSGPHAMFSA-N 426.553 4.937 0 1 IJAF COc1cc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)ccc1Oc1cccc(F)c1 261129266 KTVTYVHIOHUERU-RWXRFDSASA-N 434.471 4.547 0 1 IJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nc1-c1cc(C)cc(Cl)c1 261192002 ZNDSKLGJGBJVTM-FQEVSTJZSA-N 438.911 4.973 0 1 IJAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C 299882200 PHWPRKHRMOUZGV-ZXUVAMARSA-N 444.660 4.706 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(F)c(F)c3[nH]2)c1 586931186 XWQDWKYWUJESKN-UHFFFAOYSA-N 448.539 4.529 0 1 IJAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3c(C)c(C)c(Br)cc3[nH]2)cc1 586934973 DYFXVYAMJQRCGX-LLVKDONJSA-N 436.375 4.686 0 1 IJAF Cc1cncc2nc(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)[nH]c12 587087067 AROVWKMVAZAIQV-NAZSJPOASA-N 444.366 4.668 0 1 IJAF Cc1nc([C@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2c(N)ccnc2[nH]1 587119778 XCLFELGPXMOCAZ-SECBINFHSA-N 447.490 4.868 0 1 IJAF COc1ccc([C@@]2(CCN(C)C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587334461 IGDGHWRUGOOSIG-AZGAKELHSA-N 435.495 4.746 0 1 IJAF CCCc1c(O)ccc2c1O[C@](CCN(C)C)(c1ccc(Br)cc1)CC2=O 587458771 UFQWJJCZHDZQQH-QFIPXVFZSA-N 432.358 4.920 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](C(=O)N(CC)CC)(c1cn(C)c3ccccc13)CC2=O 587470543 KXKLYFUXOIYMMF-AREMUKBSSA-N 434.536 4.566 0 1 IJAF Cc1c([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)nnn1-c1cccc(Cl)c1 587547530 LZKWFWFQFNBRPG-YKSBVNFPSA-N 447.878 4.812 0 1 IJAF CCOC(=O)C[C@@]1(Cc2cccc(C)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587593007 BQUVTHSCYPMPHT-JYFHCDHNSA-N 432.472 4.597 0 1 IJAF Cc1nc(O)c(Br)cc1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587684601 ZDJFZDAZZLHJKX-QPFGOUBPSA-N 444.142 4.557 0 1 IJAF CCOC(=O)C[C@@]1(Cc2cccc(C)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587799204 RBJGEKILWYLXQA-OYHNWAKOSA-N 434.349 4.822 0 1 IJAF Cc1sc([C@]2(CN)N[C@H](C)Cc3ccc(F)c(Br)c32)nc1-c1ccccc1 587850747 FIENRDVGPCSMSH-XUSGNXJCSA-N 446.389 4.757 0 1 IJAF COc1ccc2c(c1OC)[C@]1(CCC[C@H](NC(=O)OCc3ccccc3)C1)N(C)[C@H](C)C2 962635850 MUZNACPHBRUYML-JJHGTGHCSA-N 438.568 4.645 0 1 IJAF Nc1ccccc1-c1ccc([C@H]2N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1 962644180 TYRAGVNHMBMHRV-WIYYLYMNSA-N 428.410 4.523 0 1 IJAF COc1cccc2cc3c(nc12)[C@]1(CCN(C(=O)OCc2ccccc2)CC1(C)C)NCC3 963049270 BORKASVTRFDODM-MHZLTWQESA-N 445.563 4.653 0 1 IJAF O=C(O)C[C@@H](NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1Cl 1857645071 FUUBUCGZEVIFBJ-CQSZACIVSA-N 442.242 4.507 0 1 IJAF CC(=O)NCCSC(=O)[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]12C 2356667648 YIDOPADQZHZRNX-NNBVFJSISA-N 429.626 4.897 0 1 IJAF COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)N(C)Cc4ccccc4)cccc2-3)cc1 13492141 MYURBNWXWNRMLA-UHFFFAOYSA-N 438.487 4.961 0 1 IJAF O=C1NCc2c1c1c(c3c2c2cc(Br)ccc2n3CCCO)Cc2ccccc2-1 13530065 IIXGAGJTPXIDCW-UHFFFAOYSA-N 447.332 4.754 0 1 IJAF Fc1ccccc1CC1(F)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 13557022 PGTFTPBMXIPEMW-UHFFFAOYSA-N 435.522 4.867 0 1 IJAF CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@@H]2CCCCN2)cc1 40423924 JOXLFIXMIHXCKT-QFIPXVFZSA-N 448.611 4.650 0 1 IJAF C[C@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(F)cc2)c2ccccc12 58538227 MKWOBJMHSUQNJB-SFHVURJKSA-N 426.495 4.787 0 1 IJAF O=c1c2ncn3nc(-c4ccccc4)cc3c2c(-c2ccc(F)cc2)nn1Cc1ccccc1 64453917 LISHZCBKDSKWCG-UHFFFAOYSA-N 447.473 4.961 0 1 IJAF CC(C)CN(C)c1ncc(C(=O)NCc2cccc(C(F)(F)F)c2)c(-c2ccco2)n1 82142786 UXUBQNJRJREJOP-UHFFFAOYSA-N 432.446 4.778 0 1 IJAF O[C@H](CSc1ccccc1)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 84709571 PXGKXIYVGXYYRY-VWLOTQADSA-N 433.617 4.788 0 1 IJAF O=C1O[C@@](CCO)(c2ccccc2F)CCN1c1cccc(-c2ccc(F)cc2F)n1 96178402 ZZNUHDXNMHQWAV-QHCPKHFHSA-N 428.410 4.791 0 1 IJAF CN(CCF)C(=O)[C@H]1C[C@@H]1c1ccc(-c2ncn(C)c2Sc2ccc(Cl)cn2)cc1 96270408 YGEYEIKRQXVBIX-MSOLQXFVSA-N 444.963 4.818 0 1 IJAF Cc1cc(=O)oc2cc(Oc3nc(Nc4ccccc4)nc(N4CCCCC4)n3)ccc12 103175405 ZAWKSKUUNHQQEF-UHFFFAOYSA-N 429.480 4.813 0 1 IJAF CCOC(=O)c1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O 114709516 PHCGRHWCZTTYDG-AERCQKQUSA-N 437.584 4.854 0 1 IJAF O=C(O)Cc1cc(F)cc(-c2ccc(F)c3c2CN(C(=O)OCc2ccccc2)CC3)c1 143963511 BFGZLJRVJGYUCA-UHFFFAOYSA-N 437.442 4.954 0 1 IJAF COC1CCC2(CC1)Cc1ccc(-c3ccc(F)c(Cl)c3)cc1[C@@]21N=C(N)N(C)O1 169700340 OVNPMAGYRQDZCZ-KGBGCIRMSA-N 429.923 4.622 0 1 IJAF CN1CCN(CCCN2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)CC1 299849204 XOJRSDUYSABVFF-PRUYOPEGSA-N 428.624 4.921 0 1 IJAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cccc5c4OCC5(C)C)[nH]c3c2)cc1 586911642 KFNVYOOBBJQDJH-UHFFFAOYSA-N 449.532 4.709 0 1 IJAF COC(=O)c1cc2nc(-c3noc(C)c3COc3ccccc3Cl)[nH]c2cc1OC 587063176 HADAPIIKBBKHQU-UHFFFAOYSA-N 427.844 4.554 0 1 IJAF C[C@@H](c1nc2c(Cl)ncnc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199907 PVKWDVCAZZFYIC-ZDUSSCGKSA-N 433.899 4.948 0 1 IJAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(Cl)nc(Cl)c3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587238648 FODYINDZPMPVAF-SAUNLDPVSA-N 441.359 4.820 0 1 IJAF Cc1oncc1C(=O)Nc1ccc(Cc2nc3ccc(F)c(Br)c3[nH]2)cc1 587244492 KBXHDEAGCHAJMS-UHFFFAOYSA-N 429.249 4.604 0 1 IJAF CCOC(=O)[C@@]1(c2c[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587349496 UWMVSKSJDHZNBN-OZXSUGGESA-N 445.446 4.830 0 1 IJAF CCc1ccc2c(c1)[C@@]1(C=C(C(=O)O)O2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587355584 DXQMHDGNGMZSMK-JYFHCDHNSA-N 446.430 4.709 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(CCCC[C@@H]2N2CCSCC2)[C@H]1c1ccc(F)cc1 587375903 VWLJDHHJLKNFSG-FIXSFTCYSA-N 427.541 4.620 0 1 IJAF COc1ccc(C(=O)Oc2ccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2OC)cc1 587400879 TYDYHPNHHBVULB-JOCHJYFZSA-N 433.460 4.520 0 1 IJAF COc1cc2c3c(c1)O[C@@](C)([C@@H](C)Oc1cc(C)cc4oc(=O)c(C)c(C)c14)[C@@H](C2)C3=O 587452057 IRDAHQLUXBAKMU-NZNCXITGSA-N 434.488 4.700 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cn2c(Br)cccc2n1 587542053 FJLKVQNEYVUWGN-RXVVDRJESA-N 437.249 4.505 0 1 IJAF Cc1cc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ncc1Br 587543137 HPGLWSRCUYAKSZ-WIYYLYMNSA-N 426.266 4.735 0 1 IJAF COCCOCCCc1ccccc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587595965 MEKRHFIUEUESBY-RPLLCQBOSA-N 448.515 4.865 0 1 IJAF O=C(c1cc2ccccc2cc1O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587657094 ULLQEUIORRXGPE-UHFFFAOYSA-N 428.394 4.889 0 1 IJAF CCN(CC)c1ccc(-c2nn(C(=O)Cc3ccccc3C)c(=O)c3ccccc23)c(O)c1 587667363 KFCSZYRABWTBAL-UHFFFAOYSA-N 441.531 4.807 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(I)cc2)N1 587737713 GRFAXFGFBVMSGX-FVMDXXJSSA-N 446.101 4.816 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccc(N)c(N)c2)N1 587744872 CXJDTVDHANDEPX-DMZKTXOQSA-N 426.333 4.579 0 1 IJAF C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587765052 BLGFWILKQACWJQ-MRRFBWAASA-N 427.358 4.595 0 1 IJAF O=C(Nc1ccc(Cl)cc1O)c1cc2cc(Cl)cc(Br)c2oc1=O 653813205 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437.979 4.887 0 1 IJAF C[C@@H](CN(C)C)NC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4048996 JAZRTNXMSCYGKN-LNXUECGXSA-N 427.548 4.512 0 1 IJAF CCCCCCC1=NO[C@@H](c2ccoc2)[C@H]1C(=O)NCCc1cc(OC)cc(OC)c1 4274628 RRLXZYFBGLPNFL-GOTSBHOMSA-N 428.529 4.670 0 1 IJAF CN1Cc2ccccc2[C@H](c2ccccc2)N=C1CCc1ccc(NS(C)(=O)=O)cc1 6013432 PQXDMDKGGOCVLO-VWLOTQADSA-N 433.577 4.624 0 1 IJAF Cc1n(CCC(C(N)=O)(c2ccccc2)c2ccccc2)cc[n+]1Cc1ccc(Cl)cc1 26820629 ZRLPXFBTBHEHIY-UHFFFAOYSA-O 444.986 4.647 0 1 IJAF CCCCOC(=O)N[C@@]1(C(=O)Nc2ccc(N(CC)CC)cc2)CCc2ccccc2C1 28350756 OIQFWDZECLEUDS-SANMLTNESA-N 437.584 4.925 0 1 IJAF O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 35023453 GVPJRTVXHVAHMY-QXUMQBBKSA-N 427.287 4.557 0 1 IJAF COc1ccccc1-n1c([C@H](C)N(C)C(=O)Nc2ccccc2F)nc2ccccc2c1=O 35072438 VWDQONXSWSXZKC-INIZCTEOSA-N 446.482 4.758 0 1 IJAF CCc1c(Cc2ccccc2Br)nc(SCc2ccc(OC)cc2)[nH]c1=O 40897452 BBBITLBRIOUZQN-UHFFFAOYSA-N 445.382 4.987 0 1 IJAF CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@@H]1c1ccccc1C(F)(F)F)CCCC3 40952163 YPJRDGRZUYIHEH-GOSISDBHSA-N 431.458 4.956 0 1 IJAF CN1CCC[C@@H]1CCNCc1ccc(-c2ccc(CNCCc3ccccc3)cn2)cc1 45229965 KCRKOTOSRREGTR-HHHXNRCGSA-N 428.624 4.655 0 1 IJAF COC(=O)c1cccc(-c2cnc(C(=O)[C@@H]3Cc4ccc(Oc5ccccc5)cc4C3)o2)n1 71296756 GWAJIQORYKFYFE-GOSISDBHSA-N 440.455 4.913 0 1 IJAF c1ccc(CCc2nc3c(NCc4cccs4)ncnc3n2CCc2ccccn2)cc1 82178225 YTYJFAUYKNSYKG-UHFFFAOYSA-N 440.576 4.923 0 1 IJAF COc1nc(Nc2nc(C)cc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1 95575101 GVJIEVCGSQIRLS-UHFFFAOYSA-N 443.486 4.724 0 1 IJAF COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)NC2CCCCC2)[C@@H](CO)N3C)c1 95869169 MXKYDAPAVVDVMX-DFCKQENNSA-N 449.595 4.578 0 1 IJAF O=C1N=C(CCc2ccc(O)cc2)[C@@H](C(=O)CCc2ccc(O)cc2)[C@@H](c2ccccc2)N1 169729769 LGFMVQXINZLQTI-IZZNHLLZSA-N 442.515 4.754 0 1 IJAF COc1ccc(-c2nc([C@H](C)S(=O)(=O)c3cccc(Cl)c3)nc3ccsc23)cn1 299838412 QLBFMNUPNQKZKF-LBPRGKRZSA-N 445.953 4.950 0 1 IJAF 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O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cn2cc(Br)ccc2n1 587541897 DTGSXBKKENOGMY-NQIIRXRSSA-N 437.249 4.505 0 1 IJAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1CN1CCCC1 587592674 IKNVLQDDAZHQHY-OZXSUGGESA-N 431.488 4.700 0 1 IJAF C[C@]1(CCc2ccc(OC[C@H]3CO3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587619847 ZZLKLTVNSWWCDJ-RQADYFSKSA-N 432.472 4.523 0 1 IJAF Cc1c([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)nnn1-c1cccc(Cl)c1 587700833 MOKCTFIBKQIYBE-PRWKNARSSA-N 449.755 4.928 0 1 IJAF N[C@H](COc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3)Cc1cccc(F)c1 653666679 CWJUPYAIKCCBRR-SFHVURJKSA-N 434.540 4.720 0 1 IJAF COc1ccc([C@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)c2cc(C(=O)O)oc12 962696414 FCSDDXSNBNCKFP-YEJXKQKISA-N 427.497 4.732 0 1 IJAF COc1ccc2c(OCc3nnc4sc(-c5cc6cc(F)ccc6[nH]5)nn34)ccnc2c1 1857651149 AVNPNDFRRZRBGZ-UHFFFAOYSA-N 446.467 4.609 0 1 IJAF CCOc1ccccc1N1CCN(CCCSc2nc3ccc(Cl)cc3[nH]2)CC1 1911584669 GJVKKVYFXIBNRN-UHFFFAOYSA-N 431.005 4.919 0 1 IJAF COc1ccc(CNC(=O)C[C@@H]2C[C@H](C(C)C)[C@@H](CNC(=O)c3ccccc3)C=C2C)cc1 2356321246 AMCRJDSZOFIQGY-BFLUCZKCSA-N 448.607 4.986 0 1 IJAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCc2ccccc2OC)c1 4053972 SCMVIFGOZOCRIG-NOZRDPDXSA-N 430.504 4.502 0 1 IJAF O=C1C[C@H](NCc2ccc(Cl)cc2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1 20663258 KBGYGDUKAXKHRW-FQEVSTJZSA-N 431.879 4.570 0 1 IJAF CC(C)n1cnc2c(NCc3ccc4ccccc4c3)nc(N3CCCC[C@H]3CCO)nc21 26404960 WIWQGZFRTDZKMC-QFIPXVFZSA-N 444.583 4.914 0 1 IJAF C[C@H]1NC(=O)N(C[C@H](CCN2CCC(c3ccccc3)CC2)c2cccc(Cl)c2)C1=O 26834640 RYWMKHFUOARCRL-GCJKJVERSA-N 439.987 4.634 0 1 IJAF CCCCN(CC)c1nc(C)nc2c1[nH]c(=O)n2-c1ccc(C(C)C)cc1Br 28017767 DHRSYIIERWAJPN-UHFFFAOYSA-N 446.393 4.930 0 1 IJAF O=C1CC[C@@](c2ccccc2)(C2CCN(Cc3ccc(Cl)cc3Cl)CC2)C(=O)N1 40431245 IKYLVMYXHDETHS-HSZRJFAPSA-N 431.363 4.580 0 1 IJAF CCC[C@@H](C)Nc1nc(C)cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(F)c2)n1 45195657 PIZFAOHUKIJASU-JPYJTQIMSA-N 449.574 4.864 0 1 IJAF CC(C)(C)NC(=O)N1CCC(N[C@H](c2ccc(C(F)(F)F)cc2)c2cncs2)CC1 72103888 RWLCLXAQTRDYMN-GOSISDBHSA-N 440.535 4.813 0 1 IJAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1Cc1ccc(OCc2ccccc2)cc1 73170008 XXLNXIHLKPTBFY-SANMLTNESA-N 426.516 4.847 0 1 IJAF C[C@@H](CNc1ncnc2c1nc(CC(C)(C)C)n2CCCN1CCCC1=O)c1ccccc1 82188971 SDTSELWJOGGXSQ-IBGZPJMESA-N 448.615 4.643 0 1 IJAF CCCCNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccc(C(C)C)cc1 82192299 RZJVJZYMGAQPRY-KHTCCXFESA-N 448.607 4.926 0 1 IJAF CC[C@H](C)OCCCCCCCCCc1cc2cn([C@@H]3CC[C@H](CO)O3)c(=O)nc2o1 95582433 BRHMVHGXEHMBRY-BWAGFHJFSA-N 434.577 4.748 0 1 IJAF Cc1ccc(-c2ncccn2)c(C(=O)N2CC3(CC3)C[C@H]2CNc2ccc(Cl)cn2)c1 96909846 JIKDLXRWOFGEGK-SFHVURJKSA-N 433.943 4.607 0 1 IJAF CN(C(=O)c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1)c1ccc(Cl)cc1 103179580 HGZSIXWXXBUTES-UHFFFAOYSA-N 443.837 4.857 0 1 IJAF CCCc1ccc(S(=O)(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 103280312 ASZIQZDJBVRHDT-UHFFFAOYSA-N 449.616 4.976 0 1 IJAF COc1cc(C)nn1C[C@H]1CC[C@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 118631205 KJEKFLMCRQCNRL-OTVXOJSOSA-N 429.870 4.861 0 1 IJAF COc1cc(-c2ccccc2)cc([C@@H](Cc2ccccc2)NC(=O)[C@H]2CC[C@H](CN)CC2)n1 299858930 FFOGSUWDJVETFB-GZGNHOFSSA-N 443.591 4.922 0 1 IJAF CSc1sc(-c2nc3cc4c(cc3[nH]2)OCCO4)c(Cl)c1S(=O)(=O)C(C)C 586920076 LNQRPWDSZHRDEX-UHFFFAOYSA-N 444.987 4.620 0 1 IJAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2c(F)c(F)c(Cl)cc2[nH]1 586999535 GDSVSEINNDDCIT-UHFFFAOYSA-N 427.588 4.736 0 1 IJAF Fc1c(Br)ccc2nc(CCn3ncc4cc(Br)ccc43)[nH]c12 587002389 KYGCNOLSSJNTLG-UHFFFAOYSA-N 438.098 4.819 0 1 IJAF Nc1ccc(-c2ccc3nc(Cn4c(-c5cscn5)nc5ccccc54)[nH]c3c2)cc1N 587029765 UARIDTWHWJMMJU-UHFFFAOYSA-N 437.532 4.916 0 1 IJAF COc1ccc(Cc2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)c(F)c1 587148212 FMDDAGOSBRJIKO-UHFFFAOYSA-N 445.903 4.756 0 1 IJAF CCCc1nc(-c2nc3cc(I)ccc3[nH]2)nn1-c1ccccc1F 587155946 JNBAWNLWXBQKHK-UHFFFAOYSA-N 447.255 4.507 0 1 IJAF COC(=O)c1ccc(Oc2ccc3nc([C@]4(C)Cc5ccc(F)cc5C(=O)O4)[nH]c3c2)cc1 587174441 PMNCRAKDUZDXAQ-VWLOTQADSA-N 446.434 4.909 0 1 IJAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2cccc(OCc3ccccc3)c2[nH]1 587204584 ZZALEZOVGPGSLQ-FQEVSTJZSA-N 445.475 4.584 0 1 IJAF CCOC(=O)c1ccc2nc(-c3ccc(CNC(=O)OC(C)(C)C)nc3C3CC3)[nH]c2c1 587229985 ONUFKXHAINHUSW-UHFFFAOYSA-N 436.512 4.704 0 1 IJAF COc1cc2c3c(c1)O[C@@]1([C@H](c4c(C)cc(C)cc4C)C(=O)OC14CCCC4)[C@@H](C2)C3=O 587449408 BLZNVKOHMQLHLN-AVHWCYKHSA-N 432.516 4.760 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](c1ccc(F)cc1)(c1conc1C(=O)OCC)CC2=O 587467162 OPERBOUKULKQBC-DEOSSOPVSA-N 439.439 4.558 0 1 IJAF CC(C)(C)OC(=O)N1CCC[C@@]2(CC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587594992 NZCZAKGCULQWRX-CYFREDJKSA-N 425.481 4.514 0 1 IJAF CC(C)(C)c1[nH]c2ccc(S(C)(=O)=O)cc2c1[C@@](O)(c1ccccc1)C(F)(F)F 587650386 UEDPTSIBXYRHKJ-FQEVSTJZSA-N 425.472 4.667 0 1 IJAF COc1cccc(N)c1[C@]1(C(F)(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587707553 VKUCBJDZZXYCGU-VVVCHXIZSA-N 433.243 4.519 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(-c3ccc(F)cc3Cl)nn2)N1 587731326 LIIDGGIAUFGPIZ-LZVRBXCZSA-N 439.691 4.585 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccncc2NC(=O)OC(C)(C)C)N1 587741029 FVBBRSWQSIAWAF-ZMZPIMSZSA-N 436.325 4.954 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@H]2CCN(C(=O)OC(C)(C)C)C2)N1 587775234 RPDOSNUUKHJSDL-SIFORAMQSA-N 427.358 4.595 0 1 IJAF CCOC(=O)CCCC[C@]1(c2ccccc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962769610 SMFSARWWLHPHQD-NFBKMPQASA-N 433.470 4.699 0 1 IJAF COc1ccc2oc([C@@]3(c4ccccc4)N[C@H](C(=O)O)Cc4cc(F)ccc43)c(C)c2c1 962892816 HGSZFANMNHDMKC-NVQXNPDNSA-N 431.463 4.780 0 1 IJAF FC(F)(F)c1cccc2c1[C@](c1ccccc1)([C@@H]1CCCCN1)NCC21CCOCC1 962954585 KXYGVRKBFPWNOT-URXFXBBRSA-N 430.514 4.743 0 1 IJAF CCc1cccc(CC)c1-n1ccc([C@@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963229309 JZDBPDNBHRELKE-DQEYMECFSA-N 425.532 4.839 0 1 IJAF CCCN1[C@H](C)Cc2ccccc2[C@]12C[C@@H]1CC3(C[C@H]1[C@H]2C(=O)OC)OCC(C)(C)CO3 963243907 UFIXZGUTWPGGDJ-YIQIEOLUSA-N 441.612 4.527 0 1 IJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)CCC3)N1C(=O)c1ccccc1 963411496 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1 IJAF COc1ccc(N2Cc3c(nc(C)c(CN)c3-c3ccc(Cl)cc3Cl)C2=O)cc1 34804221 JSBRNGDYGFBUPK-UHFFFAOYSA-N 428.319 4.992 0 1 IJAF CC1=C(C(=O)NCCc2ccccc2)[C@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1 38449915 ZHRWRCCZDJAUCZ-NRFANRHFSA-N 427.335 4.838 0 1 IJAF CN(CC1CCOCC1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1 43021585 CVUXESFCUHCXHB-UHFFFAOYSA-N 436.575 4.551 0 1 IJAF COc1cc(/C=C2\CCCN3C[C@H](c4ccccc4)CON=C23)ccc1-n1cnc(C)c1 68205886 IFGWJEDKGZEEME-YQZDYSOMSA-N 428.536 4.796 0 1 IJAF CS(=O)(=O)Nc1ccc2c(c1)[C@H](N1CCCC1)c1cc(-c3ccccc3)cnc1C=C2 72110239 AAPKMLWLODKOBC-VWLOTQADSA-N 431.561 4.789 0 1 IJAF CCCC[C@@H](CC)CNC(=O)[C@@H]1C[C@@H](O)CN1c1nc(-c2ccc(C)c(C)c2)cs1 82194403 HUHCILMFVUWASE-UZKOGDIHSA-N 429.630 4.699 0 1 IJAF O=C(Nc1ccc(-c2nnc(NCCCCN3CCCCC3)o2)cc1)c1ccccc1F 84634716 KYAYMWOIEPKLAS-UHFFFAOYSA-N 437.519 4.806 0 1 IJAF CCCc1c(C(=O)N(CC)Cc2ccncc2)cnn1-c1ncc(C)c(-c2cccs2)n1 96273284 VYQNAUBDDIWTSJ-UHFFFAOYSA-N 446.580 4.709 0 1 IJAF O=C(O)C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1 100419934 JCCTVKXXDWBDOU-UWELNFAVSA-N 428.884 4.952 0 1 IJAF Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CCN1CCC[C@@H]21 113109088 LRGRCAALFYTCQJ-DEOSSOPVSA-N 425.532 4.601 0 1 IJAF Cc1cc(-c2cnn(C3(CO)CCCC3)c2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144884924 NQPMYZXJINYDIK-QHCPKHFHSA-N 428.454 4.899 0 1 IJAF COc1ccc(CN2C(=O)[C@@H](C)C[C@H]2c2c(OC)cccc2OC)cc1OC(F)(F)F 166841845 UDMJYJFTLGMXQQ-ZFWWWQNUSA-N 439.430 4.721 0 1 IJAF CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC(=O)[C@]4(C)[C@H]3CC[C@@]21C 205185488 KMZNDBXOFNLUAK-WBQNJBOJSA-N 432.645 4.653 0 1 IJAF O=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1cn[nH]n1 205208028 XYOZKNORWKKDSJ-UHFFFAOYSA-N 443.429 4.767 0 1 IJAF NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccccc3)cc(O)n2)CC1 299869687 VDDXMEYXTVXPSD-SSPYTLHUSA-N 429.564 4.619 0 1 IJAF Cc1ccc2c(ccc3nc(-c4sccc4S(=O)(=O)NCc4cccs4)[nH]c32)n1 586945764 LJJMVZFMILBDOY-UHFFFAOYSA-N 440.575 4.688 0 1 IJAF O=S(=O)(O)c1ccc2[nH]c(-c3ccc(COc4cccc(Cl)c4Cl)o3)nc2c1 587055358 GPJRXQVWLKQIRU-UHFFFAOYSA-N 439.276 4.955 0 1 IJAF OCc1ccc2nc(CSc3nnc(-c4ccccc4F)n3-c3ccccc3)[nH]c2c1 587152940 ISLBRYXFYGWPFO-UHFFFAOYSA-N 431.496 4.734 0 1 IJAF Fc1ccc(-c2cn3c(Cc4nc5cncc(Br)c5[nH]4)csc3n2)cc1 587165997 KPZLPJKCRMZOGW-UHFFFAOYSA-N 428.290 4.827 0 1 IJAF O=C(c1ccc(SC(F)(F)F)cc1)c1c(CO)oc2cc(Br)cnc12 587275850 GNRLSHMWVAKIKN-UHFFFAOYSA-N 432.217 4.926 0 1 IJAF Nc1ccc(C2(c3ccc(N)cc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587333139 HTDBSAFSTIDIMK-RUZDIDTESA-N 440.474 4.998 0 1 IJAF O=C(O)CC[C@]1(c2cc(F)ccc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338072 WMGQFDUSUIWLEO-ISKFKSNPSA-N 442.389 4.929 0 1 IJAF C[C@H](Oc1cccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1)C(=O)O 587351398 UJKOMDCZYADGHA-HVKUTMBPSA-N 436.435 4.658 0 1 IJAF Nc1nc(C[C@@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cs1 587373908 JOQHHYRKAXNHHF-RDGATRHJSA-N 446.503 5.067 0 1 IJAF COc1cc2nc(Cl)c([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2c(OC)c1OC 587379914 MZCBBYBNNANNHA-KRWDZBQOSA-N 428.872 4.511 0 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Cc1cnc(Cl)nc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1cc(F)c(O)cc1O 653669343 AEROUCXDUDYEKO-LBPRGKRZSA-N 427.863 4.637 0 1 IJAF Cc1nc2ccccc2n1CC(=O)N1CC[C@@]2(C)c3ccccc3N(Cc3ccccc3)[C@H]12 653795029 BKTKOLNEFNMUBS-NSOVKSMOSA-N 436.559 4.881 0 1 IJAF CCC(=O)Nc1cccc(-c2c[nH]c3nccc(-c4[nH]c(CCCO)nc4C4CC4)c23)c1 1772577152 VJSDWSPJPFNNMW-UHFFFAOYSA-N 429.524 4.771 0 1 IJAF COc1cccc(-n2cc(-c3ccccc3Sc3ccc(C(=O)O)cc3)nn2)c1OC 1857554260 HDUWHQVPAWNPSL-UHFFFAOYSA-N 433.489 4.801 0 1 IJAF CC(C)CN1C(=O)C[C@@]2(C(=O)N(C)c3ccc(NC(=O)C(C)(C)C)cc32)[C@@H]1c1ccccc1 203470127 OGOGTTITSYCUHQ-HOFKKMOUSA-N 447.579 4.515 0 3 IJAF Fc1cccc(CC2(F)CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1 13557023 LPPYLTGGPIRXQL-UHFFFAOYSA-N 435.522 4.867 0 1 IJAF CN1CCN(c2ccc(-c3cc(NCC[C@H]4CCCN4C)c4ccccc4n3)cc2)CC1 28240101 DJGHRRCZAKYAFO-JOCHJYFZSA-N 429.612 4.550 0 1 IJAF Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)c3ccc(OC(F)(F)F)cc3)cc12 28569533 MHDHYYFMBUEFDO-UHFFFAOYSA-N 446.473 4.692 0 1 IJAF COCCOc1cc(OC2CCOCC2)c2c(Nc3ccc(F)c(Cl)c3)ncnc2c1 28572057 ZJHGIJPRXGNXSH-UHFFFAOYSA-N 447.894 4.749 0 1 IJAF C[C@@H]1CC(n2c(=O)oc3ccccc32)C[C@@H](C)N1C(=O)c1cc(Cl)c(N)c(Cl)c1 36286463 QZRRAORQYWPWHA-VXGBXAGGSA-N 434.323 4.738 0 1 IJAF CCC[C@H](c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)c1cccn1CCOC 38389317 SGSAIHHRYHYLCH-HSZRJFAPSA-N 426.582 4.892 0 1 IJAF COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)Nc3cccc(N)c3)cc1)CC2 40913647 NUTAPQLSCAKABG-UHFFFAOYSA-N 446.551 4.531 0 1 IJAF FC(F)(F)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1 40974038 NTZIYOUDVSCPRE-UHFFFAOYSA-N 449.480 4.961 0 1 IJAF Cc1ccc(CCOCCCCCNC[C@H](O)c2cc(Cl)c(N)c(Cl)c2)cc1 45192060 FEISCFLIQVSWMI-NRFANRHFSA-N 425.400 4.937 0 1 IJAF COc1cccc(NC(=O)[C@H](Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)c1 45386919 COPFNINVTDIILJ-JOCHJYFZSA-N 431.517 4.953 0 1 IJAF Cc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)NC4CCCC4)C[C@H]23)cc1 95874772 TVOCGSUEDUOAHV-ZONZVBGPSA-N 447.623 4.539 0 1 IJAF Cc1nn(-c2ccc3c(c2)Nc2ccccc2S3)c2c1[C@H](c1ccc(O)cc1)NC(N)=N2 103238796 FPTGTCCZYYGSMU-QFIPXVFZSA-N 440.532 4.733 0 1 IJAF CCOc1ccc(CCNC(=O)c2cc3sccc3n2Cc2ccncc2)cc1OCC 169305604 VPGPMGASRFAJMB-UHFFFAOYSA-N 449.576 4.916 0 1 IJAF COc1ncccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1 169695833 NTSOSZQJPXPQHI-RTWAWAEBSA-N 448.544 4.625 0 1 IJAF [C-]#[N+]c1cccc(-c2ccc3c(c2)[C@@]2(N=C(N)N(C)O2)C2(CCC(OC(F)F)CC2)C3)c1 201259850 GRSIXJXGUIPXKU-TVNWEXPRSA-N 438.478 4.973 0 1 IJAF Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[S@](=O)c3c(C)cccc32)cc1 299860949 KAZAJXSKIRKCBV-HKBQPEDESA-N 432.545 4.714 0 1 IJAF Cc1c2c(n3c1CCN(CC(C)C)c1cc(C(N)=O)c(Cl)cc1-3)CC(C)(C)CC2=O 299861891 IUFLGSIBXYKVKX-UHFFFAOYSA-N 427.976 4.712 0 1 IJAF CN(C)c1ccc(C(=O)NCCCCCN=c2c3c([nH]c4ccccc24)CCCC3)cc1 473096790 ZVCOASYDHWBGID-UHFFFAOYSA-N 430.596 4.614 0 1 IJAF Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(-c3nc4cc(N)c(N)cc4[nH]3)cc2)c(C)c1C 586950660 JKLKRHOZJAUVGA-UHFFFAOYSA-N 449.580 4.737 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@@H]2c3c(nc4ccc(O)c5c4c3-c3ccccc3C5=O)C[C@@H]21 586987802 GMWFHWAWSCXVHQ-YJBOKZPZSA-N 428.488 4.801 0 1 IJAF COc1cc2[nH]c(-c3cc(Br)cn(Cc4ccccc4)c3=O)nc2cc1Cl 587006161 DNVITRMKAUBSSF-UHFFFAOYSA-N 444.716 4.864 0 1 IJAF CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2c(Br)ccc(Br)c2[nH]1 587041383 FPKYHJQEWOJGNE-SNVBAGLBSA-N 447.196 4.708 0 1 IJAF COc1ccc(-c2nc3cc(Br)cc(C)c3[nH]2)c(I)c1 587179224 RYSILJLWRQCCHK-UHFFFAOYSA-N 443.082 4.914 0 1 IJAF CC[C@@H](c1nc2cccc(C(F)(F)F)c2[nH]1)n1cc(I)c(C)n1 587186171 SVASCSRMKDRNAJ-LBPRGKRZSA-N 434.203 4.691 0 1 IJAF CC[C@]1(c2ccc(OC[C@H]3CO3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587354971 CBNXRXQPOPQIKG-PMWMKWCKSA-N 434.463 4.973 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1c(C(=O)OC)nn(-c3ccccc3)c1Cl)CC2=O 587460867 KQTAMXWPXHQMNH-GOSISDBHSA-N 440.883 4.677 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1cc3ccc(C)cc3nc1N1CCOCC1)CC2=O 587474544 IDRCSWBFPNWLPS-XMMPIXPASA-N 432.520 4.744 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1c(Cl)cc(Cl)cc12 587554916 YHSRWQLSPIQSFX-HRAATJIYSA-N 428.227 4.508 0 1 IJAF CC(C)(C)OC(=O)N[C@@H]1CCCC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587577690 LHFUMEJMAKMTEK-IECBHUPTSA-N 425.481 4.560 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Br)cc(C=O)c2)N1 587675951 BXVQMKKQSBCULJ-VVVCHXIZSA-N 427.111 4.787 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(F)cc2)(c2c[nH]c(C(=O)O)c2)N1 587729141 BWSFHZGKLAPAGI-WIUDPPPLSA-N 447.279 4.580 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(Br)ncc2F)N1 587733982 PYDVDAZNCUYZAB-VPTHRUTESA-N 432.106 4.683 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cn(CCC(=O)O)c3ccccc23)N1 587756036 JHPPHNLTTNQFRD-WHEQGISXSA-N 445.332 4.815 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CC3(CCN(C)CC3)Oc3ccccc32)N1 587764372 FACAOGDOKTVVBY-NPMXOYFQSA-N 445.376 4.613 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(-c3cnn(C)c3)cc3ccccn23)N1 587767350 ALZQKIQIKMUCSM-ZSEKCTLFSA-N 439.332 4.865 0 1 IJAF CCn1cc([C@@]2(c3ccccc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1 587767393 YVILDXWTIBWBCU-RCDICMHDSA-N 428.349 4.939 0 1 IJAF CN(C)[C@@]12C[C@H](c3ccccc3)[C@@H](CN(C(=O)CCN3CCCC3)C1)[C@H](c1ccccc1)C2 653890310 URVJCIGUBUYZQZ-HZORMCCOSA-N 445.651 4.593 0 1 IJAF Fc1cccc2c1CCN([C@H]1CCSC1)[C@]2(c1ccc(C2OCCO2)s1)C1CC1 962706751 OKQCZOYJFUZKSL-QMHKHESXSA-N 431.598 4.950 0 1 IJAF COc1ccc(I)c2c1[C@@]1(CC2)c2c(F)cccc2C[C@@H]2CCCN21 963098762 JEULJUCKGOTHGO-LHSJRXKWSA-N 449.307 4.649 0 1 IJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(C)c1ccc2c(c1)OCO2 963857041 XNDBWNBPUVAELA-CJAUYULYSA-N 439.508 4.624 0 1 IJAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@H](CO)CO2 2356563033 NZQMLFKQRZBSPM-FNUNOLNMSA-N 430.629 4.686 0 1 IJAF Cc1cc2c(F)c(Oc3ncnn4cc(OCCC5CCN(C)CC5)c(C)c34)ccc2[nH]1 13684244 DGPAWMWBQNMPFK-UHFFFAOYSA-N 437.519 4.870 0 1 IJAF CC(=O)Oc1cc2c(c(C)c1OC(C)=O)[C@H]1CC[C@]3(C)[C@@H](OC(C)=O)CC[C@H]3[C@@H]1C=C2 26675283 VCNXKESJZZSGKC-OHRHNVSXSA-N 426.509 4.714 0 1 IJAF CNCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 28111848 JCDNVUUQGUIZBU-UHFFFAOYSA-N 429.307 4.612 0 1 IJAF O=C(Nc1ccccc1NC(=O)c1ccccc1)OCC1CCN(c2ccncc2)CC1 28524282 FGLZIEUYPJGIAH-UHFFFAOYSA-N 430.508 4.799 0 1 IJAF c1ccc(CNCc2ccc(CN(Cc3ncc[nH]3)[C@@H]3CCCc4cccnc43)cc2)nc1 34039358 UWDNZPLJAOUFIF-RUZDIDTESA-N 438.579 4.569 0 1 IJAF COc1cccc(CCc2ccccc2OCCN2CCc3cc(OC)c(OC)cc3C2)c1 45495217 FOYIKIOMXHXEQA-UHFFFAOYSA-N 447.575 4.935 0 1 IJAF CC[C@H](C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](CCc1ccccc1)c1ccccc1 66104821 IAJGGCXCYVPYCQ-OYDLWJJNSA-N 435.564 4.900 0 1 IJAF O=C(Nc1ccc(Br)cc1Br)NC(C(F)(F)F)C(F)(F)F 68573432 LIZGTEFWWWKNKA-UHFFFAOYSA-N 443.967 4.826 0 1 IJAF biogenic CC(=O)Nc1ccc(CN2CCC(N3Cc4cc(Cl)c5cccnc5c4O3)CC2)cc1 70460323 RHZGEBQNJJMCCB-UHFFFAOYSA-N 436.943 4.621 0 1 IJAF COc1ccc(CCNc2ncc(C(=O)N3C[C@H](C)C[C@@H](C)C3)c(-c3ccccc3)n2)cc1 82133526 YDHFZJLTICJZBT-WOJBJXKFSA-N 444.579 4.925 0 1 IJAF C/C=C(\C)C(=O)N1C[C@@H](OCCCC)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1C1CCCCC1 82199165 SYNUTXCSNUKBNN-ZHSWGPRWSA-N 432.649 4.994 0 1 IJAF Cc1ccc(CNC(=O)[C@H](CCO)N(C)CCC=C(c2ccccc2)c2ccccc2)cc1 96915164 VEPFRORGXQDQSV-NDEPHWFRSA-N 442.603 4.816 0 1 IJAF Cc1cnc(N/C(O)=C2\C(=O)N(Cc3ccccc3)C(=O)c3ccc(Cl)cc32)s1 100766589 LZCMTTZTHGWILM-ISLYRVAYSA-N 425.897 4.626 0 1 IJAF Cc1ccc2[nH]c(CCNC(=O)COc3ccc4ccccc4c3Br)nc2c1 169307577 RLHXKIXREZYQDN-UHFFFAOYSA-N 438.325 4.525 0 1 IJAF COc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1 169695410 PXNVADZFCVEJCW-YADHBBJMSA-N 433.529 4.922 0 1 IJAF COc1cc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)ccc1Oc1ccccc1C 261159937 QRCKWKVDEPQWTR-CKQQTVSASA-N 430.508 4.716 0 1 IJAF COc1cc(/C=C/c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)ccc1Br 586977128 NTVIPOGGDOOZHO-HWKANZROSA-N 433.615 4.918 0 1 IJAF Clc1ncc(Br)c2nc(-c3ccnc4[nH]cc(Br)c34)[nH]c12 587004835 ZLJIZUPXZQNEFK-UHFFFAOYSA-N 427.487 4.680 0 1 IJAF FC(F)(F)Oc1cc2nc(-c3cnn4cc(Br)cnc34)[nH]c2cc1Cl 587006001 DMTYKJSUKCPBLQ-UHFFFAOYSA-N 432.587 4.587 0 1 IJAF FC(F)(F)Oc1cc(Br)cc2nc(CSc3nnc(S)s3)[nH]c12 587025287 KMEQPYMOEUTTTB-UHFFFAOYSA-N 443.295 4.657 0 1 IJAF Cc1cc(Br)cc2nc(C[C@@H](N)c3ccc(Br)cc3F)[nH]c12 587142665 KACYPDWUYNBFOO-CYBMUJFWSA-N 427.115 4.778 0 1 IJAF C[C@H](Oc1cccnc1)[C@@]1(/C=C/N(C)C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332193 CLNRYNXRHNZFOM-XIPAQOOOSA-N 448.494 4.567 0 1 IJAF O=C(NC1CC2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1)OCc1ccccc1 587335675 LXZKSYPLSOFBCW-CXSPSCEVSA-N 447.462 4.718 0 1 IJAF CC(C)(C)OC(=O)N[C@H]1CC[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587335786 MGCRTJHKRJYSLJ-LZBHBKQYSA-N 427.472 4.706 0 1 IJAF O=C1C[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Cl)cc(Cl)c2O1 587551460 FOFAZUGNEWNIPU-XMSQKQJNSA-N 443.238 4.865 0 1 IJAF CC[C@@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587584553 YGINHGBGVONPTC-UHUZZHMISA-N 439.508 4.902 0 1 IJAF COCCCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587596406 OKUCJCSYNYVYNS-WIOPSUGQSA-N 436.460 4.519 0 1 IJAF COc1ccc([C@]2(CCCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587600320 NWTHZQIUECLRCP-RDGATRHJSA-N 434.444 4.513 0 1 IJAF CCOc1ccc(-c2nn(C(=O)CNc3ccccc3)c(=O)c3ccccc23)cc1OCC 587670629 GGPFPZPGXLHRME-UHFFFAOYSA-N 443.503 4.613 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(C(F)(F)F)nc3sccn23)N1 587723401 WOXLZDTVXHJBEL-MADCSZMMSA-N 434.256 4.940 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccn2-c2ccc(C(=O)O)cc2)N1 587756534 RUPCCHLNPWMHOF-MPBGBICISA-N 429.289 4.701 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)COc1ccc(Cl)c(C)c1 587866569 GLSSKTRXOWRZBL-UHFFFAOYSA-N 425.794 4.654 0 1 IJAF CSc1nc2c(c(-c3ccc4c(c3)CC[C@H](C)N4C(=O)c3ccc(O)cc3O)n1)CCC2 653669367 SLUNFEBZDXASNJ-AWEZNQCLSA-N 447.560 4.747 0 1 IJAF Fc1cccc2c1[C@](CN1CCN(c3ccccc3)CC1)(c1ccccc1)N1CCC[C@@H]1C2 963097441 FHSKDOJLFNMDCP-UHSQPCAPSA-N 441.594 4.912 0 1 IJAF CCCC(=O)Oc1cc(O)c2c(c1)O[C@H](c1ccc(OC)c(OC(=O)CCC)c1)CC2=O 1772625845 YYVQCLFPECTEHO-IBGZPJMESA-N 442.464 4.518 0 1 IJAF CC(C)COc1ccccc1-c1cc(N(Cc2ccccn2)Cc2ccccn2)nc(=N)[nH]1 1857592731 DJLCNNPBKVGKOP-UHFFFAOYSA-N 440.551 4.588 0 1 IJAF CCOc1ccc(-c2onc(C(C)(C)C)c2C(=O)NCc2cccc(OC)c2OC)cc1 775678 VQIDLQKPOAZOCV-UHFFFAOYSA-N 438.524 4.985 0 1 IJAF COC(=O)[C@](NC(=O)OCc1ccccc1)([C@@H](C)Sc1ccc(C)cc1)C(F)(F)F 1658897 QLPLLHZDUUKMOT-FOIQADDNSA-N 441.471 4.876 0 1 IJAF O=C(c1ccc(F)cc1)C1CCN(CCc2ccccc2I)CC1 13473852 JREBTSVEMYTHEU-UHFFFAOYSA-N 437.296 4.568 0 1 IJAF Cc1cccc2nc(N3CCN(Cc4ccc(Br)s4)CC3)c3cccn3c12 13801524 ZEJUCMNKDYTCFT-UHFFFAOYSA-N 441.398 4.942 0 1 IJAF COc1ccc(Cl)c(Nc2ncnc3ccc(OC)c(OC4CCN(C)CC4)c23)c1 14949474 IFPJZRSYKZXVBS-UHFFFAOYSA-N 428.920 4.517 0 1 IJAF COc1ccc(-c2cc(=O)n(Cc3ccc(F)cc3F)nc2-c2ccc(OC)cc2)cc1 26400414 HYSKZBIPFYPECW-UHFFFAOYSA-N 434.442 4.921 0 1 IJAF O=C(NC1CCN(Cc2c(F)c(F)c(F)c(F)c2F)CC1)c1cccc2ccccc12 28821356 WXRZDMHREPYMPB-UHFFFAOYSA-N 434.408 4.930 0 1 IJAF Cc1nc(-c2ccccc2Br)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNCC(C)C)n1 39960769 LICGYKLYRZHBOI-NSHGMRRFSA-N 443.433 4.638 0 1 IJAF biogenic O=C(O)[C@@H]1CCCN([C@@H]2CC[C@]3(C2)C(=O)c2cc(Cl)ccc2Oc2ccccc23)C1 64446725 AOSLQNBDHSOLAE-PNIPZHNDSA-N 425.912 4.916 0 1 IJAF Cc1noc(NC(=O)N2CCC3(CC2)C[C@@H](c2cccc(OC(F)(F)F)c2)CO3)c1C 73166139 IJVPOAVRJTVNSN-MRXNPFEDSA-N 439.434 4.761 0 1 IJAF Cc1cc(OCCN2CCN(c3ccccc3)CC2)nn1-c1ccc(Cl)c(Cl)c1 95557268 QTQONWQMPDQYQI-UHFFFAOYSA-N 431.367 4.689 0 1 IJAF NS(=O)(=O)c1ccc(Nc2nnc(-c3ccc(C(F)(F)F)cc3)c3ccccc23)cc1 95588953 DXRJQXFJLLMHKO-UHFFFAOYSA-N 444.438 4.707 0 1 IJAF NC(=O)c1c(F)ccc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)c(Cl)o2)c1F 103234466 WPDODDJNNLXMNV-UHFFFAOYSA-N 448.731 4.850 0 1 IJAF O=C(Cc1ccccc1Cl)Nc1onc(-c2ccc(F)cc2F)c1-c1ccncn1 117390885 QOGGUCJFELPAEY-UHFFFAOYSA-N 426.810 4.911 0 1 IJAF CC(C)(O)c1ccc(C(=O)Nc2cc3c(cn2)c(Br)cn3CC2CC2)cc1 118581233 MIIQFKVDBRZCLR-UHFFFAOYSA-N 428.330 4.689 0 1 IJAF Cc1nn(Cc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)c(C)c1CC(=O)O 141560731 OQTANAHDCRPHNB-UHFFFAOYSA-N 432.307 4.734 0 1 IJAF O=C1/C(=C/c2ccccc2)Oc2ccccc2N1CCCN1CCN(c2ccccc2)CC1 169324479 BZEPJTFTWPDRSE-QYQHSDTDSA-N 439.559 4.665 0 1 IJAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCc4cccnc4)cc3)oc2c1 204175698 BQUMDTVVGPWIIT-KRWDZBQOSA-N 426.476 4.719 0 1 IJAF C[C@H](Sc1ncccn1)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 586964211 YTOPXYOEIGALGT-LBPRGKRZSA-N 445.957 4.660 0 1 IJAF CCOc1cc(/C=C\c2nc3cc(F)cc(C(=O)O)c3[nH]2)cc(Br)c1OC 586978157 MJCKOSKEMGVZBL-PLNGDYQASA-N 435.249 4.740 0 1 IJAF CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 587043390 QECSLYKBBOSZGZ-SNVBAGLBSA-N 436.297 4.964 0 1 IJAF NS(=O)(=O)c1ccc2nc(-c3cc(-c4ccccc4Cl)nc4ccccc34)[nH]c2c1 587060591 PLFLQFHSLALARV-UHFFFAOYSA-N 434.908 4.746 0 1 IJAF CC1=C[C@@]2(CC(=O)N1Cc1ccccc1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587340469 HVIXAQFJIJOBNG-BDYUSTAISA-N 443.474 4.965 0 1 IJAF CC[C@@]1(c2c[nH]c(C(=O)C(Cl)(Cl)Cl)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587417547 NUMYDKOLKWNMFD-XIKOKIGWSA-N 428.699 4.629 0 1 IJAF C[C@@H](Oc1ccc(Br)cc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3)C(=O)O 587505120 UVRURSHDXYLLOZ-ODXCJYRJSA-N 445.309 4.886 0 1 IJAF CN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Cl)cc(Cl)c21 587552142 NUGIWQNIIYKSSJ-VGSWGCGISA-N 442.254 4.533 0 1 IJAF CC(C)(C)OC(=O)N1CCC2(CC2)[C@@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587597073 ULWNXVADMANDBE-DFBJGRDBSA-N 437.492 4.514 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(F)c(O)c(Br)c2)N1 587720548 NOBLMUPXMAMDQH-KWKYVRJSSA-N 433.090 4.819 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2cc(F)cc(F)c2)(c2cccnc2N)N1 587735202 XDXMGSIQHNNSAT-WSVYEEACSA-N 448.286 4.670 0 1 IJAF COCCn1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(OC)ccc21 587754931 FOHIFNKVZFHLRK-WHEQGISXSA-N 447.348 4.822 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(N(C)C)nc3ccccc3c2O)N1 587757410 UTMBKFSXBQLRED-WYRIXSBYSA-N 430.321 4.532 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@@H]1CC(=O)N(c2cccc(C)c2)C1 587864026 WBCWDCKNKJJEKD-OAHLLOKOSA-N 443.425 4.579 0 1 IJAF C=CC(=O)N(C)c1ccc(OCc2nnc(S[C@@H]3C=CCCC3)n2-c2cccnc2)cc1 621478365 PNJGUVGPVODOLD-OAQYLSRUSA-N 447.564 4.591 0 1 IJAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2c[nH]nc2-c2cccc(Cl)c2)N1 962691453 COSCCIGKTQGLIY-WMZOPIPTSA-N 439.796 4.576 0 1 IJAF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2ccccc2Oc2cccnc2)N1 962709728 RFRSKEKCCUTHFI-UYAOXDASSA-N 432.373 4.720 0 1 IJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@H]2c1cnn(Cc2ccc(C(F)(F)F)cc2)c1 963612153 SANQOPGKANMORP-PEBXRYMYSA-N 431.458 4.591 0 1 IJAF COc1ccc(Nc2ncnc3c2[C@@H](c2ccc(OC)c(OC)c2)c2c(n[nH]c2C)O3)cc1 1772647579 VRHSTDZQYCZEGE-FQEVSTJZSA-N 445.479 4.563 0 1 IJAF Cc1ccc(OCc2ccccc2)c([C@@H](C)NC(=O)N(C)S(=O)(=O)c2ccccc2)c1 1857632441 UBCCOTUIECIHHW-LJQANCHMSA-N 438.549 4.665 0 1 IJAF COc1cc([C@@H](O)[C@@H](CCCc2ccccc2)Cn2ccc(C(=O)O)c2)cc(OC)c1C 1857644574 UESGKRDOKUZTJZ-CPJSRVTESA-N 437.536 4.885 0 1 IJAF CC=C(C)C(=O)N[C@@H]1C=C2CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1O 2356390679 HPMZAZCMGAGHFS-UGNLMWPZSA-N 442.688 4.937 0 1 IJAF CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(Br)cc3)cc2)CC1 13859961 PWKIXUGLRAVBKW-UHFFFAOYSA-N 447.373 4.659 0 1 IJAF C[C@]12CC[C@]3(C1)[C@H](C[C@@H]2O)C[C@@H](OC(=O)c1ccccc1)[C@@H]1[C@]3(C)CCC[C@@]1(C)CO 25989486 GRHQTTJLYWYUIY-HFCWVSNDSA-N 426.597 4.978 0 1 IJAF Clc1ccc(-c2ccc(-c3cc(-n4cnnn4)nn3-c3cccnc3)cc2)c(Cl)c1 26288961 VIKLLMSXXJAPQB-UHFFFAOYSA-N 434.290 4.884 0 1 IJAF Cc1c(NCc2cccs2)nc(-c2ccc(S(C)(=O)=O)cc2)nc1C(F)(F)F 29132198 XKFJWBYEOMEPFI-UHFFFAOYSA-N 427.473 4.548 0 1 IJAF COc1cc(NC/C=C/c2ccc(C(=O)Nc3ccccc3N)cc2)cc(OC)c1OC 29133371 BWDLSBHUMSMURX-VOTSOKGWSA-N 433.508 4.672 0 1 IJAF CCCNC[C@H](O)COc1ccc2c(=O)c(Cc3ccccc3)c(-c3ccccc3)oc2c1 29557375 ZKLQJKAWKATAAE-QFIPXVFZSA-N 443.543 4.790 0 1 IJAF O=C(Nc1ccc2c(c1)CCN2[C@@H]1CCN(Cc2cc(F)cc(F)c2F)C1)c1ccco1 45187617 BXVURZKXWIAPHR-LJQANCHMSA-N 441.453 4.586 0 1 IJAF CC(C)Cc1nnc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)o1 45352604 VHJZQHAQJDGLCP-UHFFFAOYSA-N 447.461 4.792 0 1 IJAF CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)ccc1-c1ccc(F)cc1 58506246 GTUKZINNLXNLAX-UHFFFAOYSA-N 447.554 4.989 0 1 IJAF CCOc1ccc(O)c([C@H](CC(=O)N2C[C@@H](C)C[C@@H](C)C2)c2ccc3c(c2)OCO3)c1 95593258 WOYXKUQXIVXQOJ-FUHIMQAGSA-N 425.525 4.546 0 1 IJAF CC1(C)CCN(C2[C@@H]3CC4C[C@@H]2CC(O)(C4)C3)C(=O)c2cnn(-c3cccc(Cl)c3)c21 101668369 ZQGBMTCLZQHXNI-YEIZQEJRSA-N 439.987 4.589 0 1 IJAF CCOc1ccc2ccccc2c1C(=O)N1[C@H]2CC[C@H]1[C@@H](COc1nc(C)cc(C)n1)C2 473180514 XBTKDNSNVTXUPU-URVUXULASA-N 431.536 4.717 0 1 IJAF N[C@H](Cc1cccc(Br)c1)c1nc2cc(Cl)cc(Br)c2[nH]1 586984516 RVPUWSORIJHGRF-GFCCVEGCSA-N 429.543 4.984 0 1 IJAF O=C1c2ccccc2-c2cc(-c3cc(CN4CCOCC4)cs3)nc3ccc(O)c1c23 586994582 XQZUUNLUCAAJLO-UHFFFAOYSA-N 428.513 4.713 0 1 IJAF FC(F)(F)c1cnc2[nH]c(/C=C/c3cc(Br)c4c(c3)OCCO4)nc2c1 587001579 NVXTUUWEQSZABT-OWOJBTEDSA-N 426.192 4.681 0 1 IJAF Brc1c[nH]c2nc(COc3ccc4ccccc4c3Br)nc-2n1 587002524 VWYKWGPDWGNTNO-UHFFFAOYSA-N 434.091 4.562 0 1 IJAF O=S(=O)(Nc1ccccc1-c1nc2cnc3ccccc3c2[nH]1)c1cc(F)ccc1F 587140235 JWMYSTKPPLXLAJ-UHFFFAOYSA-N 436.443 4.857 0 1 IJAF CCNC(=O)c1ccc(-c2ccc(Cc3nc4cc5c(cc4[nH]3)NC(=O)CC5)cc2)cc1F 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CN(Cc1ccc(Cl)cc1)C(=O)[C@H]1CCN1C(=O)Nc1ccc(C(F)(F)F)cc1 40897447 IVZVJHKTPLQQLA-QGZVFWFLSA-N 425.838 4.624 0 1 IJAF Cc1c(CN2CCN(C(=O)Nc3ccc(C(F)(F)F)nc3)CC2)sc2ccccc12 43011763 GKSKIHTYOWLQAM-UHFFFAOYSA-N 434.487 4.973 0 1 IJAF COC(=O)N(CC(=O)O)Cc1cccc(OCc2csc(-c3ccccc3Cl)n2)c1 49112294 XRCXHZNQGFGNRY-UHFFFAOYSA-N 446.912 4.696 0 1 IJAF CC(C)(C)OC(=O)N1CCC(N[C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 72102819 VPCYMUXBYLZXEB-IBGZPJMESA-N 436.478 4.574 0 1 IJAF CCOc1ccc(CCNc2ncc(C(=O)N[C@H](C)CC)c(-c3ccccc3)n2)cc1OC 82133567 YZXJFPLLEAXCNP-GOSISDBHSA-N 448.567 4.734 0 1 IJAF CNC(=O)c1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1 84730817 VFAGEZQRPABLEY-IBGZPJMESA-N 428.492 4.507 0 1 IJAF O=C(c1ccccc1)N1CCN(c2cc(-c3ccco3)nc3cc(-c4ccccc4)nn23)CC1 95569023 XTUHPRJBPKRLTJ-UHFFFAOYSA-N 449.514 4.619 0 1 IJAF CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc2c(c1)C=N[C@H]2CCCO 96283979 IFAUSAHPYXLUAK-SFTDATJTSA-N 434.565 4.581 0 1 IJAF CC1=C(c2ncnn2CC(F)(F)F)[C@@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1 101668717 XZOFQAWJBBRPNT-OAHLLOKOSA-N 429.233 4.790 0 1 IJAF Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1[nH]c(C#N)nc1Cl 141958792 ZZKFHAALEVSWKS-UHFFFAOYSA-N 429.911 4.802 0 1 IJAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@H](Cc1ccccc1)[C@@H](NC(C)C)CC2 143544878 YNFYNSIDVJUEPK-UIOOFZCWSA-N 442.669 4.588 0 1 IJAF Cc1cccc(C)c1N1C[C@@H](C(=O)Nc2cc(N3CCCC3)cc(C(F)(F)F)c2)CC1=O 205764328 WCGGTFIHRFEAOZ-KRWDZBQOSA-N 445.485 4.914 0 1 IJAF CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N([C@@H](CC(C)C)C(=O)O)C2=O)cc1 206112113 XHCPBMIFOOWSIS-NRFANRHFSA-N 427.541 4.699 0 1 IJAF CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N([C@H](CC(C)C)C(=O)O)C2=O)cc1 206112143 XHCPBMIFOOWSIS-OAQYLSRUSA-N 427.541 4.699 0 1 IJAF O=C(NC[C@@H](c1ccc(F)nc1)N1CCC(F)(F)CC1)c1cccc(Cl)c1Cl 207604388 LETSAXPNSDVBPD-HNNXBMFYSA-N 432.273 4.730 0 1 IJAF COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC[C@H](N4CCC[C@H]4C(=O)O)CC3)cc12 226077478 DLCUICWSDXPPLF-JTSKRJEESA-N 435.499 4.863 0 1 IJAF CC(C)Oc1ccc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)cc1 299840118 UMYDXQPRRZZLGK-SANMLTNESA-N 448.469 4.565 0 1 IJAF CCc1cc(O)nc(SCc2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)n1 586967025 RLELVVZNPYIDLN-UHFFFAOYSA-N 433.253 4.695 0 1 IJAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2cccc(C(F)(F)F)c2[nH]1 586984090 HBTQBTAVHAAJIX-HNNXBMFYSA-N 426.236 4.764 0 1 IJAF O=C(O)c1cc(Br)cc2nc(-c3ccc4nc(C(F)(F)F)[nH]c4c3)[nH]c12 587120168 ARDZURVQCDHDCQ-UHFFFAOYSA-N 425.164 4.586 0 1 IJAF CC(=O)c1ccc2nc([C@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)[nH]c2c1 587141334 PLKMKOFBGGQUJL-IBGZPJMESA-N 437.924 4.624 0 1 IJAF O=C1c2ccc(O)cc2OC2(CCN(C(=O)c3cccs3)CC2)[C@H]1c1ccc(F)cc1 587375762 NZKYSIAAHQUORK-NRFANRHFSA-N 437.492 4.627 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc3c(c1)CCN(C(=O)OC(C)(C)C)CC3)O2 587402118 YNXYKYGAUXLNGI-SANMLTNESA-N 436.552 4.794 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H]([C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)CC2=O 587470947 PNJYWBAWDROQQO-DENIHFKCSA-N 425.525 4.815 0 1 IJAF C[C@]1(c2cc3c(cc2Br)NC(=O)CO3)CC(=O)c2ccc3c(c2O1)CCCC3 587495375 CUXUNVUJAFQSRP-JOCHJYFZSA-N 442.309 4.539 0 1 IJAF C[C@H](Oc1ccc(Br)cc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3)C(=O)O 587505118 UVRURSHDXYLLOZ-FKIZINRSSA-N 445.309 4.886 0 1 IJAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)c1ccccc1O[C@H]2c1ccc(O)cc1 587536959 ZLKFCQVEVNFDGN-RRPNLBNLSA-N 426.468 4.992 0 1 IJAF Cc1cc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ncc1Br 587543132 HPGLWSRCUYAKSZ-NQIIRXRSSA-N 426.266 4.735 0 1 IJAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1ccc(-c2ccccc2F)nn1 587655413 GLGVCGJECNUCHO-UHFFFAOYSA-N 430.389 4.927 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(Br)cc2N)N1 587676181 CNEXUMLWRQDVNT-XYZCENFISA-N 428.143 4.731 0 1 IJAF COc1cccc([C@]2(C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)c1N 587707881 XSADDVDDUJJEOG-XLFHBGCDSA-N 433.243 4.519 0 1 IJAF COc1cccc2cc([C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)c(=O)oc12 587840423 JAWQSWKVQZFWBW-WSVYEEACSA-N 432.289 4.501 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1nc2ccccc2c(=O)n1CC 587866034 BPUPSZXMNZRHPH-UHFFFAOYSA-N 428.414 4.687 0 1 IJAF CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2cc(C(=O)OC)cc(Br)c2[nH]1 587927746 UBACFNYJAANDAK-ZDUSSCGKSA-N 433.302 4.671 0 1 IJAF COc1ccccc1CC(=O)c1nc2cc(Br)c(OC(F)(F)F)cc2[nH]1 587932632 WXXNZANOGPNFLN-UHFFFAOYSA-N 429.192 4.658 0 1 IJAF COC(=O)COc1cccc([C@@H](C)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)c1 653677660 FOUCSISTDLFYIQ-CQSZACIVSA-N 434.521 4.787 0 1 IJAF COc1cc(C)c(CNC[C@@H](NC(=O)c2cc(C)on2)c2ccccc2)cc1C(F)(F)F 653856240 LTTKLFWSIJBWDU-HXUWFJFHSA-N 447.457 4.580 0 1 IJAF COc1ccc(NC(C)=O)cc1[C@]1(C)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962639237 LEEMUIRJWFGXTP-CUBQBAPOSA-N 441.575 4.664 0 1 IJAF COc1ccc([C@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)c2cc(C(=O)O)oc12 962696412 FCSDDXSNBNCKFP-LRTDBIEQSA-N 427.497 4.732 0 1 IJAF CC1(C)C[C@@]2(N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2cc(F)ccc2O1 963186238 UOWKZEXPPADOTC-VBKZILBWSA-N 443.824 4.902 0 1 IJAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@H](c2ccc(O)c(C(F)(F)F)c2)N1 963190769 WULLFGCORLNCNF-HIFRSBDPSA-N 439.739 4.772 0 1 IJAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@H](c2ccn(CC3CCCCC3)n2)N1 963201923 UBBGHOFDSXCRMV-OALUTQOASA-N 441.881 4.824 0 1 IJAF Cc1ccc(C(=O)Nc2ccc(CC(=O)Nc3ccc4c(C)cc(=O)oc4c3)cc2)cc1 1772604487 NHNYYNJLDCJNSS-UHFFFAOYSA-N 426.472 4.843 0 1 IJAF CCn1c2ccccc2c2cc(NC(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21 1857760231 FXVRZONRHPFVHD-UHFFFAOYSA-N 435.549 4.930 0 1 IJAF C/C=C\C(=O)Nc1ccc(NC(=O)Nc2ccc(-c3cc(C)nc4noc(N)c34)cc2)cc1 1857768743 YBXZTBYPXVKMNA-ARJAWSKDSA-N 442.479 4.939 0 1 IJAF CO[C@@H]1CC(=O)[C@@H]2[C@H]3[C@H]4CC[C@]56CC[C@H](Cc7ccccc7O)[C@H]5C=CC[C@](C4)([C@@]36C)[C@@]12O 2356314136 JUEWPUQGNLHJDO-KVEVGRGRSA-N 448.603 4.679 0 1 IJAF O=C(NCc1cccc(OC(F)(F)F)c1)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccccc1 4052512 CSZFHINRUAAMTB-UNMCSNQZSA-N 440.421 4.993 0 1 IJAF COc1cc2c(Nc3cc(O)c(Cl)cc3F)ncnc2cc1OCC1CCN(C)CC1 13472789 HCAUEIOBSYOQPN-UHFFFAOYSA-N 446.910 4.601 0 1 IJAF Cc1cc(C)c2nc(N3CCC(C(=O)NCCc4c[nH]c5ccccc45)CC3)sc2c1 20383702 WVEMVNCZVGCNRY-UHFFFAOYSA-N 432.593 4.970 0 1 IJAF CC(C)(C)OC(=O)NCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 28353489 VHFHPTQONJZYTK-PUFAWVJESA-N 427.541 4.542 0 1 IJAF CCCCC(=O)N1C/C=C/[C@H](c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)[C@@H]1C 36388557 GAORUOWJQKTBFH-JVXFRPDBSA-N 438.543 4.881 0 1 IJAF O=C(Nc1ccc2ncn(Cc3ccc(F)c(Cl)c3)c(=O)c2c1)OCc1ccccc1 40876515 LDXYQWNHOVBYJK-UHFFFAOYSA-N 437.858 4.986 0 1 IJAF CC1CCN(C(=O)c2cnc(NCCc3cccc(F)c3)nc2-c2ccccc2F)CC1 82159686 AQZSZYHGLMHGPH-UHFFFAOYSA-N 436.506 4.949 0 1 IJAF NC(=O)[C@@H]1CCCN(c2ncc(-c3ncc(-c4ccccc4)s3)c(-c3ccccc3)n2)C1 82162954 SSFPPIUOTUTOOA-LJQANCHMSA-N 441.560 4.636 0 1 IJAF Fc1ccccc1CCNc1ncnc2c1nc(-c1ccccc1)n2CCN1CCCCC1 82181792 BLFNIYRWVKRXID-UHFFFAOYSA-N 444.558 4.773 0 1 IJAF N[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n(C4CCCC4)c3n2)CC1 101468148 MLIRIWBFADTRLZ-OKILXGFUSA-N 445.493 4.784 0 1 IJAF C[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@@H]1C[C@H]3O)C(=O)O 118924844 IPDDUDDXZPWYCG-GLIXXYAQSA-N 448.644 4.683 0 1 IJAF C[C@@H]1C(=O)O[C@H]2[C@@H]1CC[C@@]1(C)Cc3sc(NC(=O)NCc4ccccc4)nc3[C@@H](C)[C@@H]21 169361548 HAYLXMJXGUPQAZ-MFWMJIRUSA-N 439.581 4.718 0 1 IJAF Cc1c(-c2ccc(F)cc2)nnc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C 201143717 QSMJLOCNGPQFRI-UHFFFAOYSA-N 431.437 4.640 0 1 IJAF O=C(Cc1ccccc1)N1CCc2c(c(-c3ccc(F)cc3)nn2Cc2ccccc2)C1 218895891 ZYGQLOOEZVKRMO-UHFFFAOYSA-N 425.507 4.865 0 1 IJAF O=C(O)c1cc(F)cc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c12 587027098 PBSIOROHUZQGHE-KKXDTOCCSA-N 427.501 4.537 0 1 IJAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3cc4c(cc3[nH]1)NC(=O)CC4)N2 587030362 CNSINZJDZOXFJX-OUZNOSRWSA-N 439.566 4.575 0 1 IJAF COCCN1C(=O)CC[C@H](c2nc3cc(OC)c(C)cc3[nH]2)[C@H]1c1ccccc1Cl 587063652 YBXIJSONIQTDGD-KSFYIVLOSA-N 427.932 4.627 0 1 IJAF CC(C)[C@H](c1nc2ccc(I)cc2[nH]1)N(C)C(=O)OC(C)(C)C 587197768 NLAVAHNOTXMATP-CQSZACIVSA-N 429.302 4.732 0 1 IJAF C[C@@]1(c2ccc(N3CCC(O)CC3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342279 CYUTZSRJOOAHKI-VPUSJEBWSA-N 447.506 4.767 0 1 IJAF CN(C)c1ccc(N2CCC3(CC2)Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)cc1 587343940 LRKLKVJAIMSNGG-VWLOTQADSA-N 446.522 4.995 0 1 IJAF O=C(O)c1ccc2c(c1)C1(CC(=O)c3ccc4c(c3O1)CCCC4)c1cc(C(=O)O)ccc1-2 587530013 SXEAWOBAPVNAOJ-UHFFFAOYSA-N 440.451 4.851 0 1 IJAF COc1cc2c(cc1OC)[C@]1(CC(C)(C)O2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587619718 YWZGQGVEUFIDMQ-NVQXNPDNSA-N 448.471 4.828 0 1 IJAF CCOC(=O)C[C@@]1(c2ccccc2Cl)N[C@@H](C)Cc2ccc(F)c(Br)c21 587700130 UUCGYCLOWFUFMJ-YUNKPMOVSA-N 440.740 4.973 0 1 IJAF Cc1ccc([C@@]2(CC(=O)C(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)s1 587723211 VPOMWQALCGUONM-YYSFKGJASA-N 432.305 4.960 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC[C@@H]2CNC(=O)OC(C)(C)C)N1 587739603 BKHIAKWJVFROHB-ZGLRSVDFSA-N 427.358 4.643 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccn2-c2ccc3c(c2)OCO3)N1 587756212 RLOPPHDPVXOVMS-LAJNKCICSA-N 429.289 4.731 0 1 IJAF CC(=O)Oc1cccc2ccc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)nc12 587778958 PDEWENUZKSAPIH-MQJDWESPSA-N 429.289 4.685 0 1 IJAF COc1ccc(C=O)c(-c2nc3cc(Br)c(OCC(C)C)cc3[nH]2)c1OC 587786248 KJSKRKDBWUCGLW-UHFFFAOYSA-N 433.302 4.857 0 1 IJAF CCOC(=O)CC[C@]1(c2cccc(C=O)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587795996 JVVPQEUQNIKMDT-RCDICMHDSA-N 448.332 4.522 0 1 IJAF COc1cc2c(cc1OC)[C@@](C)(c1ccc(Br)c(F)c1OC)N(C)[C@H](C)C2 962578075 WWZTURGSJHMGCH-XUSGNXJCSA-N 438.337 4.754 0 1 IJAF Cc1ccc([C@]2(c3ccc(O)cc3)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962656358 AJQGBJOBTMCUGZ-IZLXSDGUSA-N 438.527 4.639 0 1 IJAF Cc1c(CN=O)c2ccccn2c1[C@@]1(c2ccc(F)cc2)NCCc2c1c(C(C)C)nn2C 962915407 IAPNSDPRUQWCPM-SANMLTNESA-N 445.542 4.948 0 1 IJAF COC(=O)C(=O)C[C@@]1(c2cc(Cl)ccc2Cl)c2c(F)cccc2C[C@@H]2CCCN21 963111457 OBVKPGJZMQZSHU-OYHNWAKOSA-N 436.310 4.529 0 1 IJAF Cc1ccn2c(Br)c([C@H]3c4cccc(Br)c4CCN3C)nc2c1 963289401 LYXKZBQLOPRXFW-QGZVFWFLSA-N 435.163 4.745 0 1 IJAF COc1ccc(OC)c(N=c2[nH]c3c(s2)C[C@]2(C)CC[C@@H]4[C@H](C)C(=O)O[C@@H]4[C@H]2[C@@H]3C)c1 2356369010 OPHGOBFTAAQRKZ-AMQRCWSVSA-N 442.581 4.579 0 1 IJAF CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCCC[C@@H]1CO 2356733330 PUWRAXNZOZMMTO-JLLPCOHGSA-N 435.649 4.793 0 1 IJAF Cc1ccc(N(C(=O)c2sc(C)nc2C)[C@H](C(=O)NC(C)(C)C)c2ccncc2)cc1 12645547 AAGQCZZVRMYKAD-FQEVSTJZSA-N 436.581 4.766 0 3 IJAF COC(=O)c1ccccc1COc1cccn2c(N(C)C(=O)CCC3CCCC3)c(C)nc12 61927376 FAYPYXBMVVNDBL-UHFFFAOYSA-N 449.551 4.942 0 3 IJAF COc1ccc(-c2onc(-c3ccccc3F)c2C(=O)NCCC(C)C)c(OC)c1OC 775408 OORHDTSOJKEYLX-UHFFFAOYSA-N 442.487 4.949 0 1 IJAF CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCc1ccccc1N 4081226 JCZOMKJNAGJKSV-BJKOFHAPSA-N 439.556 4.616 0 1 IJAF Cc1occc(=O)c1OCCCCCOc1c(C)n(-c2ccc(Cl)cc2)ccc1=O 28712737 IYLLTQXTDIFWJF-UHFFFAOYSA-N 429.900 4.689 0 1 IJAF COc1cc2c(cc1OC)[C@@H]1[C@@H](CO2)Oc2c(ccc3c2Cc2cc(C(C)C)oc2C3)[C@H]1O 29346733 PFYJDGWINIQLDL-TWJOJJKGSA-N 448.515 4.886 0 1 IJAF Cc1cc(C(=O)Nc2ccc(CO)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C 40954953 OKKQLAKSDOFDHZ-UHFFFAOYSA-N 427.932 4.673 0 1 IJAF Cc1cc(=O)oc2cc(-c3ccc(NC(=O)CCC(=O)O)cc3)c3c(c12)OC(C)(C)C=C3 43075234 XZDDOBVYBAGQGZ-UHFFFAOYSA-N 433.460 4.756 0 1 IJAF O=C(Nc1cccc(CN2CCCN(Cc3ncc[nH]3)CC2)c1)c1cc2ccccc2s1 45231145 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446.532 4.515 0 1 IJAF Cc1csc2ncnc(N3C[C@H](CNCC[C@H]4CCCN4C)C[C@@H]3c3ccccc3)c12 146424725 MFCBPEOSHZOUJX-KSEOMHKRSA-N 435.641 4.641 0 1 IJAF Cc1ccc(-c2nc(CCOc3ccc([C@H]4CO[C@](C)(C(=O)O)OC4)cc3)c(C)o2)cc1 168820846 SIJCHQHWXXGENV-IHRKKFBRSA-N 437.492 4.511 0 1 IJAF CN1C(=O)CCCCCCCCC(=O)OC[C@H]2[C@@H](C[C@H]3CC[C@H]2N3C)c2ccc1cc2 253638953 DBPGONCPPLDYIH-NAVOZUGXSA-N 426.601 4.893 0 1 IJAF Cc1ccc(C(=O)N[C@H]2CC[C@H](CCN3CCC(c4cccc5c4CCO5)CC3)CC2)cn1 261105015 HHAWPWAQIRBXKW-SAIGFBBZSA-N 447.623 4.883 0 1 IJAF COc1cc(Nc2nc3n(n2)CCC[C@@H]3c2ccc(F)cc2)ccc1-c1cnnc(C)c1 299823794 ACFIVGINFPMMJL-OAQYLSRUSA-N 430.487 4.861 0 1 IJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3ccc4c(c3O)CCCC4)[nH]c2c1 586899407 ZTIIMEKMOMEORB-UHFFFAOYSA-N 449.532 4.624 0 1 IJAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(F)c(F)c3[nH]2)C[C@H](C)O1 586968785 QMNWUFLJSMXEMD-STQMWFEESA-N 441.507 4.690 0 1 IJAF COC(=O)c1cc2[nH]c(-c3cc(C)ccc3N(C)C(=O)OC(C)(C)C)nc2cc1OC 587196488 XKQWLJAWNMIVOX-UHFFFAOYSA-N 425.485 4.705 0 1 IJAF CCCNc1nc(C)c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)s1 587371771 DDPHXQOMRHYAJD-AUSIDOKSSA-N 426.513 5.392 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)N(Cc1ccccc1)c1ccccc12 587586522 ISCKMDPQAFGYPD-YWEHKCAJSA-N 449.462 4.796 0 1 IJAF CCOC(=O)C[C@]1(c2ccccc2OCC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587593972 GFBRKOFFAWSJFU-ZEQKJWHPSA-N 448.471 4.601 0 1 IJAF Cc1ccc(NC(=O)CCC(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1C 587658086 FLSZHMFYRKFIKR-UHFFFAOYSA-N 443.478 4.879 0 1 IJAF COC(=O)CC[C@]1(c2ccc(Cl)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587698782 JIVVGXQTZPRMCU-FKIZINRSSA-N 440.740 4.973 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cn(CCC(=O)O)c3ccccc23)N1 587759730 VGRCWFOGIZKTGB-DMZKTXOQSA-N 445.332 4.815 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=CN(C(=O)OCc3ccccc3)CC2)N1 587771769 XQIUTLHDFHTQNM-QRQCRPRQSA-N 445.332 4.874 0 1 IJAF O=N[C@@H](COc1cc(F)cc(F)c1)n1c(O)cc(-c2cccc(Br)c2)c1O 587944871 JNDGARJJAQLFCQ-MRXNPFEDSA-N 439.212 4.951 0 1 IJAF CCOC(=O)CCCC[C@]1(c2ccccc2CN2CCC2)NCCc2cc(C)c(F)cc21 962302063 SRCRSUINNJRFCI-HHHXNRCGSA-N 438.587 4.853 0 1 IJAF [C-]#[N+]c1cccc([C@](C)(CO)NC(=O)c2c(C)nc3c(OCC4CCCCC4)cccn23)c1 1772586250 LQDAVIJWTDJCRM-SANMLTNESA-N 446.551 4.790 0 1 IJAF C[C@H]1C[C@H](c2c[nH]c3cc(F)ccc23)CCN1CC[C@H]1OCCc2cc(C(N)=O)ccc21 595147 ZEJSMIRALRRUAZ-RJYGXOMWSA-N 435.543 4.678 0 1 IJAF COc1cccc([C@@H]2C[C@@H](c3ccc(OCc4ccccc4)cc3)n3nc(N)nc3N2)c1 2472309 OGNYWCWKLLNNTE-GOTSBHOMSA-N 427.508 4.594 0 1 IJAF CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1 13671607 XDYCDXFDVOBDOO-ONEGZZNKSA-N 434.302 4.876 0 1 IJAF O=C(NCC1CCOCC1)c1cnc(Nc2cccc(Cl)c2Cl)nc1C(F)(F)F 28645357 DVXXUVPPWJCRPF-UHFFFAOYSA-N 449.260 4.702 0 1 IJAF CCCCn1nc(OCc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c2cccnc21 29052385 NLLLHDYGVUXTQW-UHFFFAOYSA-N 425.496 4.658 0 1 IJAF CCc1ccc(NC(=O)Cc2cs/c(=N\c3ccc(Br)cc3)n2C)cc1 29125251 BZGMTNQGNKFCQV-ATJXCDBQSA-N 430.371 4.825 0 1 IJAF CCc1nc2c(C)cc(C)nc2n1Cc1ccc(O[C@@H](C(=O)O)c2ccccc2)c(OC)c1 36175985 FLBNBGFOMVPGKE-XMMPIXPASA-N 445.519 4.872 0 1 IJAF COc1cc2c(cc1COc1ccccc1)CCN1Cc3cc(OC)c(OC)cc3C[C@H]21 45193391 RDDDROIEZBDPPR-XMMPIXPASA-N 431.532 4.947 0 1 IJAF COC(=O)CC(=O)O[C@@H]1C[C@@H]2[C@@H](OC(C)=O)C[C@H]3C(C)(C)CCC[C@]3(C)[C@]23CC[C@]1(C)C3 101649244 BVXCYBXEGSWALE-GUDYXPHDSA-N 448.600 4.826 0 1 IJAF COc1ccc(-c2nnc(-n3c(/C=C/c4ccc(C)cc4)nc4ccccc4c3=O)o2)cc1 103278739 MBVKURQGUYIRMT-LFIBNONCSA-N 436.471 4.923 0 1 IJAF CCC[C@@H](Nc1cncc(-c2ccc(NC(=O)NCC)c(OC)c2)n1)c1cccnc1C 139598536 PMASNGVNJMULGX-LJQANCHMSA-N 434.544 4.950 0 1 IJAF COC(=O)C1CCC2(CC1)CCN(c1ccc([C@H]3CC[C@@H](N4CCC[C@H]4C)C3)cc1)C2=O 199831250 YTAMITIRNKQJQV-NJBNIJBLSA-N 438.612 4.893 0 1 IJAF CN(C)C(=N)c1nc2ccc3ncnc(Nc4ccc(Br)cc4F)c3c2s1 217725600 IAWAQMATBMOLLA-UHFFFAOYSA-N 445.321 4.772 0 1 IJAF CCCCOCCCN(CCC(=O)Nc1ccccc1)CCC(=O)Nc1ccccc1 221377304 BZZUMAUBDYSCRU-UHFFFAOYSA-N 425.573 4.553 0 1 IJAF CC(C)CC(=O)C[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)C3=CC[C@@]21C 255273488 VPOAVTZKTUOUHN-GUKQNFHTSA-N 432.645 4.653 0 1 IJAF Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC[C@@H]1C(=O)O[C@@H]2C[C@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]21 504506668 FLCVPFHJPVPDPQ-GQRBLABOSA-N 448.607 4.970 0 1 IJAF biogenic Clc1ccc(CN2CCC[C@@H]2c2nc3cc(I)cnc3[nH]2)cc1 587077050 PFTBIIIJAQMEMH-OAHLLOKOSA-N 438.700 4.553 0 1 IJAF CCOC(=O)c1ccc2nc(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)[nH]c2c1 587116245 AMCDFHMBXNNBSF-UHFFFAOYSA-N 426.826 4.728 0 1 IJAF COC(=O)c1ccc2nc(-c3ccc(C(F)(F)F)cc3I)[nH]c2c1 587179117 QLLWIYWFRLGJTR-UHFFFAOYSA-N 446.166 4.640 0 1 IJAF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3ccc(Br)nc3[nH]2)c(O)c1 587240247 HMJBNPZHAPMKQI-UHFFFAOYSA-N 437.297 4.583 0 1 IJAF CC(C)(C)OC(=O)N1CC(F)(F)[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587336455 UCVOJTVRWBAVPJ-XMSQKQJNSA-N 449.425 4.515 0 1 IJAF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4c5cc6c(O)nc(O)nc6nc5CC[C@]4(C)[C@H]3CC[C@]12C 587562409 ZNUVYBKJBOXQDW-DZZQNBIDSA-N 435.568 4.914 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(C(=O)O)c1cc(Cl)sc1Cl 587615841 ZFMQYHYQCDHVQO-KUHUBIRLSA-N 437.256 4.702 0 1 IJAF COc1ccccc1-c1ccnc(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)n1 587655882 CUODOIZTCIDOMX-UHFFFAOYSA-N 442.425 4.797 0 1 IJAF CCCCN(CCCC)c1ccc(-c2nn(-c3cnccn3)c(=O)c3ccccc23)c(O)c1 587660670 JUCCGQXYYJBHHL-UHFFFAOYSA-N 443.551 4.955 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)C[C@H](c3ccc(N(C)C)cc3)C2)N1 587744513 BMLUOTDZEULQFJ-UYFSRDTQSA-N 445.376 4.921 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CN(C(=O)OC(C)(C)C)CCC23CC3)N1 587766403 NFZNYIVKBSQKQT-YEJXKQKISA-N 439.369 4.739 0 1 IJAF Cc1cc([C@@]2(CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(C)c1O 587823935 XLQGDBOMYVCATB-YEJXKQKISA-N 436.321 4.553 0 1 IJAF CCOC(=O)c1c(N)sc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C 587848101 ZNOKSDABAIMBBU-HOGDKLEQSA-N 441.366 4.515 0 1 IJAF Cc1nccnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1F 653768943 AFIUGQYNBQJGCQ-UHFFFAOYSA-N 429.451 4.849 0 1 IJAF Cc1c(F)ccc2c1[C@@H](c1sc(C=O)c(Br)c1Br)NCC2 962149540 WWSWQCSPWGELJC-AWEZNQCLSA-N 433.140 4.768 0 1 IJAF Cc1onc(-c2ccc(F)cc2)c1[C@H]1N[C@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962711768 MVPDFSUELTWEJU-LPHOPBHVSA-N 438.352 4.635 0 1 IJAF Cc1ccc(CC[C@@]2(c3cc(F)cc(F)c3)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962915151 ATMXRKVHERKKEX-DHLKQENFSA-N 425.450 4.888 0 1 IJAF CN1C(=O)C[C@@H]2CN[C@@](C)(c3cc(-c4c(Cl)cccc4Cl)no3)c3cccc1c32 963017087 BIKWRRVLYLTBJY-VERVWZFWSA-N 428.319 4.965 0 1 IJAF O/N=c1\cc(-c2cc3sccc3cn2)oc2ccc(OC3CN(c4cccnc4)C3)cc12 1772578581 YJFHAOPLHAPAEF-NHFJDJAPSA-N 442.500 4.662 0 1 IJAF COc1c(-c2ccoc2)cc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12 1857591183 YOPIJXGDCFXWKX-UHFFFAOYSA-N 441.436 4.747 0 1 IJAF COC(=O)c1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@@H](CNCc4cccnc4)C=C3C)[nH]c2c1 2356286802 QKIUCOLMLYXTSQ-YTFSRNRJSA-N 446.595 4.931 0 1 IJAF CC=C(C)C(=O)O[C@@H]1C=C(C(=O)OC)[C@H](CCC2=CCOC2=O)[C@]2(C)CCCC(C)(C)[C@@H]12 2356669865 QRURQHMRWODLAF-BPUGDSSMSA-N 444.568 4.690 0 1 IJAF CC(=CCN1CN(C)c2ncnc(N)c21)CC[C@@]1(C)[C@@H]2CCC=C(CO)[C@@]2(C)CC[C@H]1C 2356782544 FNNGFBVJNBBRIH-WFAUAPPHSA-N 439.648 4.770 0 1 IJAF CC(=CCN1CN(C)c2ncnc(N)c21)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H](C)CCC[C@@]21O 2356856848 SEABLBDFLWXDKA-JNNPWNNUSA-N 441.664 4.993 0 1 IJAF COc1cc([C@@H]2N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]3CCCN32)cc(OC)c1OC 250277853 DWJWRXXUKHHESZ-JXFKEZNVSA-N 437.323 4.529 0 3 IJAF CN(C[C@@H](CCN1CCC(O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1 13534590 YJAQMWFTGRCBCP-LJQANCHMSA-N 435.395 4.696 0 1 IJAF CN(C)C[C@@H](O)COc1ccc(Nc2cc(Nc3cc(Cl)ccc3Cl)ncn2)cc1 13537898 QNIZBMDMEQUCHR-MRXNPFEDSA-N 448.354 4.572 0 1 IJAF COc1ccc(-c2oc3c([C@@H](C)c4ccc(O)cc4)c(O)cc(O)c3c(=O)c2OC)cc1 14758637 BGGFKBWQZUFYHZ-ZDUSSCGKSA-N 434.444 4.746 0 1 IJAF biogenic Cn1c(C(=O)N2CCC[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)cc2sccc21 20382863 KGTOVZGXEUAFAR-OAQYLSRUSA-N 449.620 4.573 0 1 IJAF c1ccc(CO[C@H]2OC[C@H](Cc3ccc4c(c3)OCO4)[C@@H]2Cc2ccc3c(c2)OCO3)cc1 28369920 XOAMOIWHAXNEGT-BERHBOFZSA-N 446.499 4.735 0 1 IJAF Cc1ccc(Nc2c(C(N)=O)cnc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc23)cc1F 28960662 IHQODTCVAUFQPI-UHFFFAOYSA-N 449.507 4.595 0 1 IJAF CC(=O)N1[C@@H]2C=C(CN3CCC(Nc4ccc5cc(Cl)ccc5n4)CC3)C[C@H]1CCC2 29129411 YJVGVOJVWTYFEB-XZOQPEGZSA-N 439.003 4.864 0 1 IJAF COC(=O)[C@@H](C[C@]1(C)C[C@H]2CC[C@@H]1C[C@H]2C(C)(C)CCNC(=O)CCC(C)C)C(=O)O 40776055 XFCUISZFGUBJPI-GEZZUNRVSA-N 437.621 4.662 0 1 IJAF CCCN(CCCCn1ccc2cc(F)ccc21)[C@H]1COc2c(F)ccc(C(N)=O)c2C1 40939384 UVAUNLUVSFGRMF-LJQANCHMSA-N 441.522 4.514 0 1 IJAF in-vitro CC(=O)O[C@@H]1[C@@H](n2ccc3ccccc32)C=C[C@H](n2ccc3ccccc32)[C@H]1OC(C)=O 95563662 BNRDZTFBHGCUKQ-QEGGNFSNSA-N 428.488 4.812 0 1 IJAF O=C(Nc1ccccc1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2Cc1ccccc1Cl 95894564 IMBONEHMXAVFKI-SMIHKQSGSA-N 433.939 4.721 0 1 IJAF CC1CCN(c2ccc3[nH]c(C4=NCc5ccc(NC(=O)[C@@H]6CC6(F)F)cc54)nc3c2)CC1 96174702 NYVFHQKEEZWFRR-IBGZPJMESA-N 449.505 4.744 0 1 IJAF Cc1ccc(-c2nc(CCOc3ccc([C@H]4CO[C@@](C)(C(=O)O)OC4)cc3)c(C)o2)cc1 101692398 SIJCHQHWXXGENV-WBANQOEISA-N 437.492 4.511 0 1 IJAF CCCc1ncoc1-c1cc(C(=O)NCc2cnc(C)cn2)cc(-c2ccc(C)cn2)c1 113764857 CFXAXUQNVTYCPP-UHFFFAOYSA-N 427.508 4.693 0 1 IJAF CC(C)[C@@H](C)[C@@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118937102 SBSXXCCMIWEPEE-YNASIZSQSA-N 448.688 4.835 0 1 IJAF endogenous,in-man COc1ccc(CN2CCN([C@H](c3ccccc3)[C@H](O)c3cccc(Cl)c3)CC2)cc1 169326420 JJKAILPEWVXKED-CLJLJLNGSA-N 436.983 4.941 0 1 IJAF Cc1c(Br)c(O)c2c(c1Br)[C@H]1[C@@H](C(C)C)CC[C@@]1(C)[C@H](O)C2=O 211330148 GUPRBKUOJAPSTB-RPXDRHDISA-N 446.179 4.939 0 1 IJAF COc1cc(OC)cc(OCc2ccc(CCN3CCN(Cc4ccccc4)CC3)cc2)c1 299840329 UZWARLWCISOSTJ-UHFFFAOYSA-N 446.591 4.643 0 1 IJAF Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(-c3nc4nccc(N)c4[nH]3)cc2)c(C)c1C 586951328 UXQYVCDACPMVEQ-UHFFFAOYSA-N 435.553 4.550 0 1 IJAF O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc(C[S@](=O)CC3CC3)[nH]c12 586960205 VDEVHGQENDFLJN-SSEXGKCCSA-N 439.434 4.632 0 1 IJAF C[C@@]1(c2cn(CC(=O)O)c3ccccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338479 CNONIYIGAGTXAX-AHWVRZQESA-N 445.446 4.845 0 1 IJAF COc1cc2c3c(c1)O[C@@](C)(CC[C@@](F)(Cl)C(F)(F)Br)[C@@H](C2)C3=O 587422834 VBBKJHFYIUVARF-LKTVYLICSA-N 427.644 4.874 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(c1c(N)sc3c1CCOC3)CC2=O 587496823 VDCZCPUHPWYMET-VWLOTQADSA-N 435.545 4.970 0 1 IJAF C[C@H](Oc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1Br)C(=O)O 587505924 WKQZAOWGMJANGD-FKIZINRSSA-N 445.309 4.886 0 1 IJAF COc1cc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OC(F)F 587558510 WRAKCAPLXJLWIF-AUSIDOKSSA-N 428.387 4.879 0 1 IJAF C[C@@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587581536 HWFWZYHXNBIDDP-JLCUDIMXSA-N 425.481 4.512 0 1 IJAF CCCn1nc(C)cc1[C@]1(C(F)(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587710075 QLFJPEVZWCWSCC-BMLIUANNSA-N 434.275 4.843 0 1 IJAF CCOC(=O)[C@]1(c2ccc(F)c(Cl)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587716676 JPUALYQLBLPSQA-APBUJDDRSA-N 444.703 4.722 0 1 IJAF COc1cccc([C@]2([C@H](C)CN(C)C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587739912 IJFYMUWENSRNNI-HLFMIMNKSA-N 435.381 4.572 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn([C@H](C)C(=O)O)c3ccccc23)N1 587760020 WOSBVASBUAILLW-HTGLOVNISA-N 431.305 4.812 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CC3=Nc4ccc(O)cc4OC3=C2)N1 587797750 SKHNZDBJAYNGTC-MQJDWESPSA-N 427.273 4.642 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCC(O)(c3ccc4c(c3)OCO4)CC2)N1 587835526 PHMAAYGKQZOMLD-ZOEHTXHGSA-N 448.332 4.508 0 1 IJAF CC(C)=CCc1ccc(O)c(C(=O)c2c(O)cc(C)c3c2[C@H](O)[C@@H](C(C)C)CO3)c1O 653748835 STPURJFCGJMFJG-WAIKUNEKSA-N 426.509 4.550 0 1 IJAF Cc1nn(C)cc1-c1nn(-c2ccccc2F)cc1[C@@H]1c2ccc(F)cc2C[C@@H]2CCCN21 963105126 IVGUPBHMXVBKQG-SIBVEZHUSA-N 445.517 4.969 0 1 IJAF Clc1cc(Cl)c2c(c1)[C@@H](c1c[nH]c3ncc(I)cc13)NCC2 963114102 WJKHVVCKEKCHRO-HNNXBMFYSA-N 444.103 4.709 0 1 IJAF Cc1ccc(C)c(-c2nc3ccccn3c2[C@@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963227295 GUBVCBCJLFIZRD-ZEQKJWHPSA-N 448.526 4.855 0 1 IJAF CS(=O)(=O)c1nc2cc(OCc3ccc(OCc4ccccc4)cc3)ccc2s1 1772596778 LCHNYSVOXICPON-UHFFFAOYSA-N 425.531 4.858 0 1 IJAF CCOC(=O)c1oc2ccc(NS(=O)(=O)c3ccccc3C(F)(F)F)cc2c1C 1772652299 HGSVWJLEZYBMLU-UHFFFAOYSA-N 427.400 4.738 0 1 IJAF COc1cc(C=Cc2ccc3ccccc3n2)cc(Br)c1OCC(=O)N(C)C 1857594764 CVFXFFLRZALKQQ-UHFFFAOYSA-N 441.325 4.643 0 1 IJAF O[C@H]1C[C@@H](c2nc(-c3ccc(C(F)(F)F)cc3)no2)N(Cc2c[nH]c3ccccc23)C1 2356300944 XITAXHUCDKLJPY-LPHOPBHVSA-N 428.414 4.545 0 1 IJAF C[C@H](CO)CCC(=O)[C@@H](C)[C@@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356343922 WUCJZZPXANOCFR-PKWSMYSUSA-N 432.645 4.799 0 1 IJAF CCOC(=O)Cc1ccc(Nc2nc3cc(-c4sccc4C)sc3c(=O)n2C)cc1 61926330 IMFRLPAVFNJDMA-UHFFFAOYSA-N 439.562 4.881 0 3 IJAF CCCCCCC1=NO[C@@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)NCCN(CC)CC 4213540 MYSJKUUNTATQGH-RTWAWAEBSA-N 425.976 4.951 0 1 IJAF O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1cc2ccccc2s1 13589841 AFTWTNFGJVGUOC-FQEVSTJZSA-N 444.512 4.579 0 1 IJAF O=C(CNc1c2c(nc3ccccc13)CCCC2)NCC1CCN(Cc2ccccc2)CC1 14946291 FFAKLQUDTIUSJL-UHFFFAOYSA-N 442.607 4.554 0 1 IJAF Oc1ccccc1/C=C/CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 22939393 MHVVFWWUGMEQPT-OQLLNIDSSA-N 428.576 4.829 0 1 IJAF CCCc1nc(-c2ccc(OCC[C@@H](C)CCN3CCN(c4ccncc4)C3=O)cc2)no1 28520845 VDBVFMJIJGZTGE-IBGZPJMESA-N 449.555 4.821 0 1 IJAF CC(C)(C[C@](O)(Cc1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1 28525197 OZBSREXZWADXQE-HHHXNRCGSA-N 429.516 4.637 0 1 IJAF Cc1cc(NC(=O)O[C@H]2CCOC2)nn1Cc1cc(Cl)ccc1OCc1ccccc1 29043459 JANYWEJCJDVQDY-FQEVSTJZSA-N 441.915 4.810 0 1 IJAF OCCN1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3ccc(Cl)cc32)CC12CCCC2 36093082 QIFYCDNAYDWBME-ISKFKSNPSA-N 428.979 4.979 0 1 IJAF Cc1ccccc1[C@@H]1CCc2c(C(=O)NC[C@@H]3CCCCO3)cc3c(nc(C)n3C)c2O1 49113163 PAUNOOYWLUPBAU-MBSDFSHPSA-N 433.552 4.555 0 1 IJAF O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)C[C@H](O)c1cccc(F)c1O2 68246541 BXXQDSBIEKSNGM-KRWDZBQOSA-N 440.393 4.607 0 1 IJAF CC(=O)N(C1=NN(C(C)=O)[C@@H](c2cc3ccccc3nc2Cl)S1)C1CCCCC1 72109278 ZMYBWZRVIKHLGU-HXUWFJFHSA-N 430.961 4.934 0 1 IJAF COc1cc2nc(NC[C@@H]3CCCO3)nc(NCc3ccc(Cl)cc3)c2cc1OC 82127262 JUYQIZCDPRKHPA-INIZCTEOSA-N 428.920 4.503 0 1 IJAF COc1cc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12 95571232 BZGXNTRTEMTKMW-UHFFFAOYSA-N 446.498 4.781 0 1 IJAF COc1ncc(CNc2ccc(Cc3c[nH]c4ncc(C(F)(F)F)cc34)c(F)n2)cc1F 117414505 QYLNYSKRQDLKES-UHFFFAOYSA-N 449.383 4.861 0 1 IJAF Cc1ncsc1CCNC(=O)c1cccnc1Oc1ccc(Nc2ccccn2)cc1 139310089 DMEPETXRKDZCGE-UHFFFAOYSA-N 431.521 4.750 0 1 IJAF CC[C@@H](NC(=O)c1cc(C(=O)N[C@H](CC)c2ccccc2)n2c1COCC2)c1ccccc1 143883829 OIAHOHDKGALLJK-DHIUTWEWSA-N 445.563 4.781 0 1 IJAF CC1(C)CC(N2[C@H]3CC[C@@H]2C[C@H](n2c(=O)c(C(=O)O)nc4ccccc42)C3)CC(C)(C)C1 143927684 HRYFMTUJVVPPKD-PIIMJCKOSA-N 437.584 4.868 0 1 IJAF COc1cc(F)cc(OC)c1[C@H]1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1 167585137 CODBOYKRUDGUDM-MRXNPFEDSA-N 427.394 4.995 0 1 IJAF C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 261184781 XBSQTYHEGZTYJE-FFOJYXPZSA-N 433.633 4.623 0 1 IJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1ccc(F)cc1 299878459 JCOOCMZIZQCKNS-RIKAJTTJSA-N 441.499 4.765 0 1 IJAF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3cnc(Cl)[nH]c-3n2)cc1OC 587056554 IXBRQSKVQMYCBL-UHFFFAOYSA-N 444.278 4.548 0 1 IJAF CC(C)c1nn(-c2ccc(F)cc2)c2nc(C3CC3)cc(-c3nc4cc(N)ncc4[nH]3)c12 587168885 QQXSIXZKIHMRQW-UHFFFAOYSA-N 427.487 5.081 0 1 IJAF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)c(O)c1 587240651 NILLWRAIVQZBNX-UHFFFAOYSA-N 429.373 4.982 0 1 IJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3ccc4ccccc4c3N)[nH]c2c1 587253488 KSOLTNLUOVWPKD-UHFFFAOYSA-N 444.516 4.775 0 1 IJAF CS(=O)(=O)c1ccc([C@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587531237 JVHGIPVIQGALMN-AREMUKBSSA-N 432.541 4.878 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@@]2(CC1(C)C)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587582170 KLFHDNQRFRZZAW-DFBJGRDBSA-N 439.508 4.902 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12 587586518 ISCKMDPQAFGYPD-UFHPHHKVSA-N 449.462 4.796 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Br)cc3c2OCC3)N1 587677296 HUCYDEJPBRDPLH-XYZCENFISA-N 441.138 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425.751 4.501 0 1 IJAF CC(C)[C@H](C)C=C[C@@](C)(O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@@H]1C[C@H]3O 2356830065 JDUNNTURBRKDMF-JKEQKOLWSA-N 446.672 4.755 0 1 IJAF CC(=CCn1c[n+](C)c2ncnc(N)c21)CC[C@@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C 2356858180 SWWWXDNTHIAEDD-JZKJUIAGSA-N 440.656 4.558 0 1 IJAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCc1ccc(C(C)(C)C)cc1 788391 TZEHDKQPDVYRRW-DFVWEESVSA-N 448.607 4.753 0 1 IJAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccoc1 4053103 XZLOPZOYVFEUSA-UYAOXDASSA-N 430.382 4.586 0 1 IJAF CCCCCOP(=O)(OCCCCC)[C@](NC(C)=O)(C(=O)OCC)C(F)(F)F 17256334 WLJQWIOWMXAGCC-MRXNPFEDSA-N 433.404 4.551 0 1 IJAF C[S@](=O)c1c(-c2ccccc2)nc2ccccc2c1C(=O)N[C@H](c1ccncc1)C1CC1 66077047 INEHHKCWNRGOMY-JPQMRUPTSA-N 441.556 4.915 0 1 IJAF CC(C)Cc1nc2c(NCc3cccc(C(F)(F)F)c3)ncnc2n1C[C@H]1CCCO1 82178947 GJFJXWDZNRZTRF-QGZVFWFLSA-N 433.478 4.835 0 1 IJAF CCCn1ccc2cc(S(=O)(=O)c3ccc4c(c3)c3c(n4C)C[C@H]4CC[C@@H]3N4)ccc21 96175264 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COCCCNC(=O)c1cnc(N[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)nc1-c1cccc(C)c1 299885598 VSIMZRSKSZXNAD-CMCXCUNFSA-N 436.600 4.701 0 1 IJAF CC(C)COc1cc2nc(C3(C(=O)OC(C)C)CC(F)(F)C3)[nH]c2cc1Br 587130046 CZLKYRULQNSQBK-UHFFFAOYSA-N 445.304 4.979 0 1 IJAF CN(CCC[C@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)N=O 587338363 PSACOTJXQLTWJJ-ISKFKSNPSA-N 435.455 4.574 0 1 IJAF C[C@]1(c2cn(CC(=O)O)c3ccccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338484 CNONIYIGAGTXAX-AOYPEHQESA-N 445.446 4.845 0 1 IJAF O=C1c2ccc(O)cc2O[C@@](Cc2cc3ccccc3o2)(C(=O)O)[C@H]1c1ccc(F)cc1 587348512 CUMKDVSYHWLKLF-WIOPSUGQSA-N 432.403 4.703 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1c(C)nn(-c4ccc(Br)cc4)c1C)[C@@H](C2)C3=O 587419817 UJHVISGBXSGTFI-JTSKRJEESA-N 439.309 4.749 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1ccc(OCc4ccc5nsnc5c4)cc1)[C@@H](C2)C3=O 587450112 DMKJHRJXMITWFQ-MHECFPHRSA-N 430.485 4.768 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1cn(-c3ccccc3)nc1-c1cnn(C)c1C)CC2=O 587479034 XUJOLXLSJSOLPN-DEOSSOPVSA-N 442.519 4.946 0 1 IJAF COc1cc(Br)cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1O 587539085 HOCPWGZQYVXJGT-UTKZUKDTSA-N 443.249 4.572 0 1 IJAF C[C@H](Oc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cl)C(=O)O 587695585 ODKYCHRPAFJIIL-AUSHCKSDSA-N 442.712 4.717 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)C(F)F)(c2ccc(F)cc2)N1 587719031 KCVKGRHWKDWQAM-APBUJDDRSA-N 430.239 4.729 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(SCC(=O)O)cc2F)N1 587724887 MDTNMMGLMGPJEX-APBUJDDRSA-N 442.325 4.702 0 1 IJAF Cc1c(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)cnn1-c1ccc(Br)cc1 587872060 GIUBSYVQANXDLR-UHFFFAOYSA-N 439.244 4.740 0 1 IJAF Cc1ccc([C@]2(c3ncccc3C)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962691861 DKEBWUCIYSYLPJ-REWPJTCUSA-N 444.428 4.747 0 1 IJAF Cc1cccc([C@@]2(c3ncccc3C)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1 962956130 BMEPKJZYFOORFK-FDDCHVKYSA-N 428.866 4.521 0 1 IJAF COc1cccc([C@@]2(c3ccccc3SC)NC[C@H]3CC(=O)N(C)c4cccc2c43)c1 963023551 JWWQXQSIRPXOFO-QUGAMOGWSA-N 430.573 4.762 0 1 IJAF C[C@@H](Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)Cn1nnc(-c2ccccc2)n1 1857591340 VOSXYIPUOZDUFX-MRXNPFEDSA-N 434.883 4.822 0 1 IJAF O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)ccc2CN1Cc1ccc(Cl)cc1 1857604379 SVAFUAQPWQKMGZ-UHFFFAOYSA-N 434.927 4.544 0 1 IJAF CC1=C[C@H](CNC(=O)c2cccnc2)[C@@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1ccccc1 2356607717 OOIPNNYGQJMROU-ISJGIBHGSA-N 433.596 4.715 0 1 IJAF CCC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@]1(C)[C@@H]3COC(=O)[C@@H]3[C@H](OC(=O)CC)C[C@H]12 2356808039 YJUPOYZCJPIOQJ-WLXCBBRKSA-N 448.600 4.683 0 1 IJAF CC[C@@H](O)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4054612 CCTSERHYRCBKLR-OYRHQHFDSA-N 448.950 4.986 0 1 IJAF Cc1cc(C)cc(CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1 26380026 KWYBCHYLXFETGY-SANMLTNESA-N 439.559 4.784 0 1 IJAF Cn1ccc(Cc2cnc(SCCCCCCCCc3ccccc3)[nH]c2=O)cc1=O 27310859 ASUOIUZBYGTPJL-UHFFFAOYSA-N 437.609 4.735 0 1 IJAF c1csc(CNCCCNCCCCCCCNCCCNCc2cccs2)c1 27643688 RMHAAKJQTGQTDB-UHFFFAOYSA-N 436.735 4.599 0 1 IJAF O=C(Cc1c(F)cccc1Cl)Nc1onc(-c2ccc(F)cc2)c1-c1ccncn1 35951746 OHMPXDCOVKOOAN-UHFFFAOYSA-N 426.810 4.911 0 1 IJAF C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 40164262 NTIXPPFPXLYJCT-RNUSRIHUSA-N 436.677 4.525 0 1 IJAF endogenous,in-man Cc1ccc(CNC(=O)c2ccc(CN3CCCN(Cc4ccsc4)CC3)cc2)cc1 45194244 UKCCZLJYYMSULA-UHFFFAOYSA-N 433.621 4.694 0 1 IJAF COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc([C@@H]2CCCN(C)C2)cc1 45301265 MTYOGMFNMNMRCG-VWGXWWAPSA-N 429.358 4.919 0 1 IJAF Nc1noc2ccc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc12 49089596 VWWGPEDOUGDOMJ-AWEZNQCLSA-N 433.459 4.534 0 1 IJAF Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCc2ccc(-c3ccc(F)c(Cl)c3)cc2)c1 58638815 OGQBSGICCCNZFV-XXBNENTESA-N 425.935 4.779 0 1 IJAF O=C(O)C[C@@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O 95601467 PLSLYOZGYCPTIL-CEWLAPEOSA-N 434.319 4.888 0 1 IJAF CC(C)CCn1cc(NC(=O)c2ccc(NC(=O)N3Cc4ccc(F)cc4C3)cc2)cn1 167065926 QDHDLEOZAOXHPD-UHFFFAOYSA-N 435.503 4.868 0 1 IJAF C[C@H]1C[C@@H](C)CN(C(=O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2cn(C)c3ccccc23)C1 299872687 KTHCYRSFINKFPT-MSFWWKAZSA-N 429.564 4.593 0 1 IJAF Nc1cccc(-c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)c1C(=O)O 587248334 NLUCHOYDLQLTBJ-UHFFFAOYSA-N 438.281 4.852 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@]([C@H](Oc1ccc(Cl)cc1)n1cncn1)(C(C)(C)C)O2 587379436 ILOJAZBYQJDFSK-GMAHTHKFSA-N 440.931 4.850 0 1 IJAF C[C@@]1(c2ccc(SCC(=O)O)cc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568893 OWYYZHYAABICQM-REWPJTCUSA-N 440.448 4.585 0 1 IJAF COc1ccc(-c2ncc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn2)cc1 587586922 LRNBUIBNSXGALH-ZJSXRUAMSA-N 426.428 4.561 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Cl)cccc2N2CCOCC2)N1 587694734 QLLFJQVQNIOBTC-MPBGBICISA-N 439.756 4.702 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Cl)c3ccccc3n(C)c2=O)N1 587703834 HNJIYRKFAQCORA-DGIBIBHMSA-N 435.724 4.717 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1cc(N)ccc12 587746060 LFYXZNMASTXSTA-MYODQAERSA-N 437.312 4.541 0 1 IJAF COc1ccc2c(c1)OC1=C[C@]3(C=CC1=N2)N[C@H](C)Cc1ccc(F)c(Br)c13 587791786 GUPARCSLSDLFSI-IPQOISQHSA-N 441.300 4.945 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)CCC(=O)O)(c2ccccc2)N1 587831221 WNUSPNCENOEEJA-RCDICMHDSA-N 448.332 4.580 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ncccc1-c1nc(C2CC2)no1 587863137 RUDOHKKXSJVGGB-UHFFFAOYSA-N 427.386 4.889 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Cc1ccccc1Br 587866630 HPKYISOZXRNBTI-UHFFFAOYSA-N 440.219 4.618 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc2nc([C@H](c3ccccc3)c3ccc(OC)cc3)[nH]c2c1 587938136 TUKJRDBGXJQUFD-XMMPIXPASA-N 449.576 4.782 0 1 IJAF CC(=O)c1ccc2c(c1)[C@H](c1ccsc1Cl)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962637912 YRPFBEZQTPBHIP-IRXDYDNUSA-N 435.929 4.940 0 1 IJAF Cc1ccc(C)c(Oc2cccc(Cl)c2[C@@H]2N[C@H](C(=O)O)Cc3c2nn(C)c3C)c1C 962703427 BSIDJZQXGRQTEK-AVRDEDQJSA-N 439.943 4.788 0 1 IJAF Cc1cc([C@]2(c3c(Cl)cccc3Cl)NCCc3ccc(C(=O)N(C)C)cc32)ccn1 962919599 BOFPFFHDDMDVBN-DEOSSOPVSA-N 440.374 4.836 0 1 IJAF Cc1csc([C@H]2NCCc3c(Cl)cc(Cl)cc32)c1S(=O)(=O)c1ccccn1 963126271 WGNFEDDGCQSVSC-KRWDZBQOSA-N 439.389 4.826 0 1 IJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@H]2CC[C@@H](C)N(C)C(=O)OCC[Si](C)(C)C 963612564 SHQQSKGIPCOVIW-ZHALLVOQSA-N 436.669 4.854 0 1 IJAF O=C1Nc2ccc(Nc3ccc(C(F)(F)F)cc3)cc2[C@@]1(O)Cc1ccc2c(c1)OCO2 1857575214 CREVQJZEGRGKTN-QFIPXVFZSA-N 442.393 4.560 0 1 IJAF C[C@@H](CCC[C@@H](C)CO)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356452425 PFYSRSDOSXYIFG-WXQXUTJLSA-N 436.677 4.527 0 1 IJAF COc1ccccc1CN[C@@H]1CC(C)(C)[C@@H]2C[C@@](C)(O)CC[C@]21CCC(=O)N1CCCC1 2356829297 IWVQJGQIGVNUGU-AYFYORAVSA-N 442.644 4.523 0 1 IJAF O=C(CSc1nnc(CNc2ccc(Cl)cc2)o1)Nc1nc2ccccc2s1 897354 CSXQPJABLVHART-UHFFFAOYSA-N 431.930 4.676 0 3 IJAF aggregator CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)NC3CCCCC3)c2)CC1 13779653 QFEOODXDJUNLCP-UHFFFAOYSA-N 435.612 4.859 0 1 IJAF CCCCc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1 28957601 VXHXXCGMOXJZRR-JOCHJYFZSA-N 449.016 4.542 0 1 IJAF O=C(NCCCN1CCC[C@@H](Cc2ccc(F)cc2)C1)Nc1cccc(-c2cnco2)c1 29401127 JAMKOULMVDGACB-FQEVSTJZSA-N 436.531 4.947 0 1 IJAF Cc1cccc(N2CCN(CCCCCCN3CCN(c4cccc(C)c4)CC3)CC2)c1 38216590 CQEUVRXXXLSTIL-UHFFFAOYSA-N 434.672 4.808 0 1 IJAF in-vivo COc1ccc(-c2cc(NCc3ccc(OC(F)(F)F)cc3)ncn2)c(OC)c1OC 82160204 MRPONJMNPNODFG-UHFFFAOYSA-N 435.402 4.680 0 1 IJAF COc1ccccc1-c1csc(N[C@@H](CCSC)C(=O)NCc2ccccc2)n1 82192332 OZMASQCESBCEGJ-SFHVURJKSA-N 427.595 4.669 0 1 IJAF COc1ccc([C@]2(O)C[C@H](C(=O)O)N(CCC=C(c3ccccc3)c3ccccc3)C2)cc1 95593104 CNCPOKNNPOQCFV-IAPPQJPRSA-N 443.543 4.564 0 1 IJAF CCNC(=O)c1ccc(C(=C2C[C@H]3CC[C@H](C2)N3Cc2ccsc2)c2cnccn2)cc1 101014952 WJCSZQOVHKHKTF-DHIUTWEWSA-N 444.604 4.917 0 1 IJAF C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3ccc(O)cc3F)n2)C1 168387716 ZPWVIHSQBQUPIT-ZNMIVQPWSA-N 438.478 4.611 0 1 IJAF O=C(Nc1ccc(Cl)c(S(=O)(=O)C2CCC2)c1O)Nc1cccc(F)c1Cl 200497413 OQJKJOAFUUBDIY-UHFFFAOYSA-N 433.288 4.808 0 1 IJAF COc1cc(N[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccc(F)cc2)cc(OCCO)c1 218364739 NGWKVZMSTKBJHY-XMMPIXPASA-N 434.467 4.723 0 1 IJAF Cc1nn(C2CC2)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O 220242795 NMPGZGXWNHOBFF-HXUWFJFHSA-N 432.915 4.589 0 1 IJAF COc1ccc2ccc(=O)oc2c1C1=NN(C(C)=O)[C@H](c2ccc(C(F)(F)F)cc2)C1 299870352 WDOAYOZFOMPXSJ-KRWDZBQOSA-N 430.382 4.518 0 1 IJAF O=S(=O)(c1cc(-c2nc3cccc(F)c3[nH]2)ccc1Cl)N1CCc2ccccc21 586954342 AKQDYQOSJFAWKX-UHFFFAOYSA-N 427.888 4.774 0 1 IJAF Cc1nn(Cc2nc3cc(OC(C)C)c(Br)cc3[nH]2)c(C)c1Br 586978849 KTYOLLQIUKXJHS-UHFFFAOYSA-N 442.155 4.737 0 1 IJAF CN(C(=O)OC(C)(C)C)[C@@H]1CCc2nc3ccc(O)c4c3c(c2C1)-c1ccccc1C4=O 586989116 XJMBCJCRFSNLNP-CQSZACIVSA-N 430.504 4.876 0 1 IJAF COc1cc(-c2nc3cncc(Br)c3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1 587144180 SZXSVLHEWGIDLE-UHFFFAOYSA-N 442.244 4.900 0 1 IJAF Cc1c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)nnn1-c1ccccc1 587343857 VTTDUHPYVXNSMV-DHLKQENFSA-N 429.451 4.695 0 1 IJAF COC(=O)[C@@H]1CCCc2ccccc2[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587348923 HSJSRHMIGPYPAM-LLGBQNBKSA-N 446.474 4.911 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(COc1ccc3c4c(c(=O)oc3c1C)CCCC4)O2 587410770 ZBHVWTMJLMXBCQ-SANMLTNESA-N 433.504 4.674 0 1 IJAF CCCc1c(O)ccc2c1O[C@](c1ccc(Br)cc1)(c1ncc[nH]1)CC2=O 587456655 ABMZLESCJDGIBC-OAQYLSRUSA-N 427.298 4.739 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](CCC(=O)CCC(=O)O)(c1ccc(C)s1)CC2=O 587494313 KXJHTISVIIUYPO-HSZRJFAPSA-N 430.522 4.789 0 1 IJAF COc1ccc(Br)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587537947 BXTCZHXIDYBTKX-WIYYLYMNSA-N 427.250 4.866 0 1 IJAF CC(C)(C)OC(=O)N[C@H]1CC[C@@H]([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587577196 JNFDRFAPRVWWGB-VTHBDYCDSA-N 439.508 4.806 0 1 IJAF O=C(Oc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1)c1cccnc1 587586291 KCTCQSLGAJDYJW-RDGATRHJSA-N 439.423 4.709 0 1 IJAF CC(C)(C)OC(=O)N1CCCC[C@H]1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587587853 ONAHWDUJIBSMQT-NBCNXNJRSA-N 425.481 4.512 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(O)cc2Br)N1 587679096 QBDBFBVHBMEHSQ-HUTHGQBESA-N 429.127 4.854 0 1 IJAF CCOC(=O)C[C@@]1(c2ccc(F)c(F)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587725497 QMQGVCYSNHHLCQ-GIPWTMENSA-N 442.275 4.597 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(N1)[C@H]1CC[C@H]2CN(C(=O)OC(C)(C)C)C1 587773212 JWMUEIGFNNKUOL-SNPRPXQTSA-N 439.369 4.595 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3nc(Br)sc32)N1 587855791 GVFJTLITHCZRFU-VPTHRUTESA-N 446.183 4.921 0 1 IJAF Cc1nn(-c2ccc(Cl)cc2)cc1[C@H]1c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962676050 XJYRDEFJLPSECQ-RCZVLFRGSA-N 446.938 4.570 0 1 IJAF CC1(C)C[C@@]2(N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c2cc(Br)ccc21 963225450 DGXHBSKFBOYKDG-NFBKMPQASA-N 437.337 4.521 0 1 IJAF CCCN1[C@H](c2c(I)ccnc2OCC)c2ccccc2C[C@H]1C 963228159 KUJCBHCDVOWGRU-KUHUBIRLSA-N 436.337 4.831 0 1 IJAF Cc1ccc(C(=O)Nc2cccc([C@H](C)N3CCC(C(=O)NC4CCCCC4)CC3)c2)cn1 1772647765 MDZRCYPANXVXBW-FQEVSTJZSA-N 448.611 4.864 0 1 IJAF CS(=O)(=O)c1ccc(-c2nn3c(C(F)(F)F)ccnc3c2-c2ccc(F)cc2)cc1 13861597 VXAKVLGCHXXLTB-UHFFFAOYSA-N 435.402 4.625 0 1 IJAF CC(C)(C)CNC(=O)Nc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1 28337333 XWBQCFOWBDOPSH-UHFFFAOYSA-N 433.537 4.856 0 1 IJAF CC(C)COc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O 29131711 YYWGQQIEIJGWBI-VWLOTQADSA-N 433.548 4.952 0 1 IJAF Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccccc1Cl 38335065 NKARCIYVXKTTNZ-UHFFFAOYSA-N 435.705 4.933 0 1 IJAF COCCNCc1ccc(-c2cccc(CNC3CCN(Cc4ccccc4)CC3)c2)cc1 45210560 VINXJWPEQYYTEU-UHFFFAOYSA-N 443.635 4.844 0 1 IJAF COc1ccc(CN2C[C@@H]3[C@H](c4ccccc4)CC(=O)[C@H]2CN3Cc2ccccc2)cc1 45506425 SOHVHJMUWSXPCJ-OYUWMTPXSA-N 426.560 4.507 0 1 IJAF Cc1noc(NC(=O)N2CCC3(CC2)C[C@@H](c2ccc(OC(F)(F)F)cc2)CO3)c1C 73162077 NNJXDRSXOJKIGY-MRXNPFEDSA-N 439.434 4.761 0 1 IJAF COc1ccc(-c2cnc(-c3cnc(N4CCOCC4)nc3-c3ccccc3)s2)cc1 82162894 AKAISHYWIMARKD-UHFFFAOYSA-N 430.533 4.779 0 1 IJAF N[C@H]1CCC[C@@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cc(O)cc3F)n2)C1 96177675 MWVSPYYXORCLFP-HIFRSBDPSA-N 441.453 4.677 0 1 IJAF CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(O)CCCC2=N1 103996590 CYLUPZBLCFREPV-LRTDBIEQSA-N 445.899 4.599 0 1 IJAF COc1cc(-c2cnn(C(C)(C)CC(=O)O)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 143279180 JRAQUIAUNRIQGY-JOCHJYFZSA-N 446.425 4.547 0 1 IJAF O=C(C[C@H]1CNC(=O)c2cc(-c3cccc(C(F)(F)F)c3)cn21)NCC1CCCCC1 169332454 PKRBTUYJUUCTBM-IBGZPJMESA-N 433.474 4.545 0 1 IJAF O=C(O)Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)c1 299870432 WGEMFYPGQRNTAS-UHFFFAOYSA-N 442.393 4.837 0 1 IJAF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)s1 299874719 BVUKQAJVBPBCPG-DMVQIIBLSA-N 431.554 4.852 0 1 IJAF O=C(O)CCN(CCc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1)Cc1ccccc1 587193770 PBGWJPIHSOQHOI-UHFFFAOYSA-N 425.838 4.755 0 1 IJAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(C(C)(C)C)nc3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587239612 LXPOPSCSXXDAHQ-VNAOBRGMSA-N 428.577 4.810 0 1 IJAF O=C(O)CC[C@@]1(c2ccc(F)cc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587329178 CYVSDCWNSXCCFE-VWNXMTODSA-N 442.389 4.929 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(N3CCNCC3)cc1)(c1cccc(Cl)c1)O2 587378392 ODZRXUJVBCDKSJ-SANMLTNESA-N 447.966 4.549 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(C(F)(F)C(=O)OCC)=COc2ccccc21 587461559 NHOGYJMCASRRBQ-HSZRJFAPSA-N 444.430 4.680 0 1 IJAF Nc1ncccc1[C@]1(c2cc(F)cc(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572308 RTJJCGDSJLMCSQ-OFVILXPXSA-N 446.409 4.553 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)N(Cc1ccccc1)c1ccccc12 587586512 ISCKMDPQAFGYPD-CUBQBAPOSA-N 449.462 4.796 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(F)cc2)(c2cccnc2N)N1 587729904 DYBAAPZUHGOYDT-QKVFXAPYSA-N 430.296 4.531 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(=O)NC2CCCCCCC2)N1 587749675 PZRGZPIYTZGTQN-QKKBWIMNSA-N 425.386 4.957 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2ccco2)(c2ccccn2)N1 587769382 FZHNWIGNJVFKJV-YEJXKQKISA-N 429.289 4.627 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cncc(C(=O)O)c3)cc2)N1 587772730 GLJJKKMUXWPUBO-LAJNKCICSA-N 441.300 4.972 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cnc3ccccc3c2C(=O)O)N1 587777287 GOEJZRMZWBQORM-MQJDWESPSA-N 429.289 4.632 0 1 IJAF COc1ccc2[nH]c3c(c2c1)C[C@@]1(CC3)N[C@@H](C)Cc2cc(Br)c(F)cc21 587806883 WHWFVUJGOKUSHG-AMXDTQDGSA-N 429.333 4.997 0 1 IJAF COc1ccc([C@]2(CCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)c1 587811954 YAVGXJCOBZBUPY-ZSEKCTLFSA-N 436.321 4.548 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)CCC(=O)O)(c2ccccc2)N1 587831215 WNUSPNCENOEEJA-JLCFBVMHSA-N 448.332 4.580 0 1 IJAF COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2c(Br)cnc(Br)c2[nH]1 587929180 GUPABWAENTYTGG-BMLIUANNSA-N 437.135 4.937 0 1 IJAF CCOC(=O)c1c[nH]c2ccc([C@]3(C)NCCc4cc(-c5ccccc5)ccc43)cc2c1=O 962663546 GPXYVIYYLWKFNO-NDEPHWFRSA-N 438.527 4.781 0 1 IJAF CC(C)(C)OC(=O)NCCOc1ccc([C@@H]2c3c(F)cccc3C[C@H]3CCCN32)cc1 963089510 HRMHNZCYUSRWSO-AUSIDOKSSA-N 426.532 4.839 0 1 IJAF C=CC(=O)N1CC[C@@H](Cn2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 1772581242 SWFDZNNPGLJZCO-GOSISDBHSA-N 439.519 4.507 0 1 IJAF Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C[C@H]1C[C@@H]2CNC[C@@H]2C1 1772657409 PGDWXXXMPVARKJ-QQFNCUIESA-N 439.563 4.505 0 1 IJAF COc1ccc(NC(=O)[C@H]2CCN(c3ncccc3Br)[C@@H](C)C2)cc1Cl 1857555360 HZCJWMYCYMDXPI-STQMWFEESA-N 438.753 4.750 0 1 IJAF COC(=O)CC1(NC(=O)/C=C/C=C/c2ccc3c(c2)OCO3)CCC(C(C)(C)C)CC1 1857617320 ZCVSHHAZPHZIDN-KQQUZDAGSA-N 427.541 4.639 0 1 IJAF Fc1ccc(-c2c[nH]c(=NCCCCCCN=c3[nH]cc(-c4ccc(F)cc4)[nH]3)[nH]2)cc1 1857756850 PQAYWBPBXLTVIB-UHFFFAOYSA-N 436.510 4.673 0 1 IJAF CCCCC[C@@H](C[C@H](CCc1ccc(O)c(OC)c1)OC(=O)CCCOC)OC(C)=O 2356353709 SASKAGPMIYISCZ-SFTDATJTSA-N 438.561 4.574 0 1 IJAF CC(C)[C@@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356507869 JFXQCZQLWKZLTI-CUJBYTDKSA-N 448.688 4.547 0 1 IJAF CC(=O)[C@H](C)[C@H](O)C=CC(C)=C[C@@H]1C(=O)O[C@H](C(C)=CC=C[C@H](C)CC[C@H](C)O)[C@@H]1C 2356531493 ADWWLOBNTPXVSY-MUIUBXIMSA-N 432.601 4.552 0 1 IJAF Cc1cc(S[C@H]2C(=O)C[C@@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1N 13805595 GIQNBXFSCSHTJB-WIOPSUGQSA-N 441.593 4.949 0 1 IJAF CCCc1cc(=O)oc2c(C)c(OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)ccc12 16042634 ZTGBVQGVOWZSFF-XOBRGWDASA-N 431.529 4.899 0 1 IJAF biogenic CCc1c(NCc2cccs2)nc(-c2ccc(S(C)(=O)=O)cc2)nc1C(F)(F)F 29132115 CDYDNSAEJNAEKC-UHFFFAOYSA-N 441.500 4.802 0 1 IJAF Cc1noc([C@](F)([C@H]2Cc3[nH]c4ccc(Cl)cc4c3C2)S(=O)(=O)c2ccccc2)n1 40866595 QZUURSVVTAUZTJ-ASSNKEHSSA-N 445.903 4.524 0 1 IJAF O=C(N[C@H]1C[C@H]1c1ccccc1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 43016254 YZQWPJWDFKAQSN-REWPJTCUSA-N 439.519 4.730 0 1 IJAF Cc1cccc(CNc2nc(C)cc(N[C@@H](Cc3ccccc3)C(=O)NC3CCCC3)n2)c1 45168860 SOXBDPAPSPUOSU-DEOSSOPVSA-N 443.595 4.788 0 1 IJAF CN1CCC[C@@H]1CCn1c(-c2ccccc2)nc2c(NCc3ccc(F)cc3)ncnc21 82185360 BRYGSSGHWZPPEN-OAQYLSRUSA-N 430.531 4.729 0 1 IJAF O=C(Nc1ccccc1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95873420 LRCSABNVZACIKY-GMQQYTKMSA-N 441.575 4.810 0 1 IJAF COP(=O)(OC)[C@@H](OC(=O)COc1ccc(F)c(Cl)c1)C(Cl)(Cl)Cl 103209094 JVAZOWYIKUCXLB-LLVKDONJSA-N 444.006 4.583 0 1 IJAF O=C(Cc1cccc(Oc2ccccc2)c1)N1CCNc2nc(C(F)(F)F)ccc2C1 103266033 CCKKAGYKFZUQCU-UHFFFAOYSA-N 427.426 4.890 0 1 IJAF C[C@H](NC(=O)C1(C)CC1)c1ccc(O[C@@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1 169709538 VZWKNZJJDJENGR-FDDCHVKYSA-N 435.568 4.505 0 1 IJAF O=C(Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1)c1ccc(F)cc1 210622254 AKTXZYPQUJLYMA-UHFFFAOYSA-N 437.559 4.739 0 1 IJAF O=C(Nc1ccc(Cc2nc3cc4cn[nH]c4cc3[nH]2)cc1)c1ccc(Br)o1 587006761 BDIMUVBIRHTFHZ-UHFFFAOYSA-N 436.269 4.638 0 1 IJAF Cc1csc([C@@](O)(Cc2nc3ccc(SC(F)(F)F)cc3[nH]2)C(F)(F)F)n1 587093540 GEOREJCGRAGZER-ZDUSSCGKSA-N 427.395 4.932 0 1 IJAF CCOC(=O)c1cnn(-c2ccc(-c3nc4nc(Cl)ccc4[nH]3)cc2)c1C(F)(F)F 587114841 JUOHENLYHYJPPN-UHFFFAOYSA-N 435.793 4.660 0 1 IJAF COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3cc4c(cc3[nH]2)OCCCO4)c1 587146939 CBOFVSIQGYTSIN-UHFFFAOYSA-N 434.423 4.904 0 1 IJAF COc1ccc(Br)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1O 587537355 DEQJTCBXSQMDKF-UWJYYQICSA-N 443.249 4.572 0 1 IJAF COc1cccc(Br)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587539120 HTFRSAGKKMEAKP-NQIIRXRSSA-N 427.250 4.866 0 1 IJAF CCCCS(=O)(=O)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587605070 AXAAYCDJOVDCBB-URXFXBBRSA-N 438.501 4.669 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Cl)cc2)(c2ncccn2)N1 587695594 BURSWKZJQVOEKW-FKIZINRSSA-N 432.724 4.858 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)N1 587772411 HOQJOVUIOGYTAB-NLNDQEADSA-N 439.369 4.595 0 1 IJAF Cc1nc(-c2cnccn2)sc1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587854292 SNJDNOGUQRKVFD-OVWNDWIMSA-N 433.350 4.608 0 1 IJAF CCOC(=O)c1cc2n(n1)C[C@@H](c1ccccc1)N2C(=O)Nc1cccc(C(F)(F)F)c1 1772588081 OQWUQKPGPSMCBX-SFHVURJKSA-N 444.413 4.872 0 1 IJAF COc1cc(-c2c(-c3ccc(OC(F)(F)F)cc3)cnn2C(C)=O)cc(OC)c1OC 1857598764 FFOFFTLUIBPNJW-UHFFFAOYSA-N 436.386 4.802 0 1 IJAF COc1ccc(C(=O)Nc2cc(C(=O)O)cc(-c3ccc(C4CCNCC4)cc3)c2)cc1 1857607516 CSVCDUBJIZZCOW-UHFFFAOYSA-N 430.504 4.780 0 1 IJAF CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCCNC(N)=O)[C@@H]2[C@@H]1O 1857628976 WUZFXJIDWNYBKO-GACGVVCNSA-N 448.692 4.698 0 1 IJAF O=C(CCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)c1ccc(Br)cc1 1857638126 RVYSPOZBHNBUPF-UHFFFAOYSA-N 441.291 4.863 0 1 IJAF CCC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@]1(C)[C@@H]3COC(=O)[C@@H]3[C@@H](OC(=O)CC)C[C@H]12 2356808042 YJUPOYZCJPIOQJ-ZYGZWDOVSA-N 448.600 4.683 0 1 IJAF O=C(C1CCCCC1)N1C[C@@H](O)[C@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccccc1 61923175 SVYKXKYTDDKNKY-UBFVSLLYSA-N 448.542 4.540 0 3 IJAF O=C(NCCCCc1ccccc1)c1ccccc1CN[C@H]1CCc2cc(O)ccc2C1 13589127 DDVALCPNJKCOGS-VWLOTQADSA-N 428.576 4.792 0 1 IJAF COc1ccc([C@@H]2c3nc(CC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1 13859853 BFGUYLRYXCFHGG-CCDWMCETSA-N 445.515 4.996 0 1 IJAF COc1ncccc1[C@@H]1SC(c2ccc(F)cc2)=NN1C(=O)c1c(F)cc(F)cc1F 14972866 JBGKBFVOUGZORS-NRFANRHFSA-N 447.413 4.896 0 1 IJAF Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)[C@H]3C[C@H]3CN(C)C)sc2c1 26283115 SOGUXRRGKRATRL-GJZGRUSLSA-N 442.972 4.647 0 1 IJAF CC(C)C(=O)N1CCC(CNc2nc3c(s2)CCOc2cc(Cl)c(F)cc2-3)CC1 26492226 WXDHNXWCWJELMC-UHFFFAOYSA-N 437.968 4.844 0 1 IJAF CCCCc1nc(Cl)c(C=O)n1Cc1ccc2c(c1)[C@H](Cc1nnn[nH]1)c1ccccc1-2 26502557 MCLFUORIBBLQQZ-HXUWFJFHSA-N 446.942 4.608 0 1 IJAF CC(C)[C@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccc(F)cc1 27559208 PGTXGSOJJNJARN-QOAWAWRESA-N 440.603 4.904 0 1 IJAF COc1ccc(Cl)c(-c2nnc3sc(Cc4c[nH]c5ccc(OC)cc45)nn23)c1 28712882 WOPKVYPFNJYBCM-UHFFFAOYSA-N 425.901 4.596 0 1 IJAF CN(C)[C@H]1CCN(c2ccc(-c3coc4cc(-c5ccc(F)cc5)ccc4c3=O)cn2)C1 36351582 SLQUSFKXKMWFSQ-NRFANRHFSA-N 429.495 4.801 0 1 IJAF CCn1nc(C)c2c1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C)c(C)c1 43175395 YQPASDXRLJCXAU-RPLLCQBOSA-N 444.623 4.848 0 1 IJAF COc1ccc(CCNc2nc(N3CCC(C)CC3)nc3cc(OC)c(OC)cc23)cc1 82131247 FFDNPQMCESGMIS-UHFFFAOYSA-N 436.556 4.547 0 1 IJAF CC(C)CCNc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)[C@@H]1CCCC[C@H]1N2 82205814 KWSXSDGXXUZFGG-FGZHOGPDSA-N 432.568 4.579 0 1 IJAF O=C1N(c2ccccc2)c2ncnc(N3CCCCC3)c2[C@H]2[C@H](N3CCCC3)CCCCN12 103202513 FYCMFADOXAYJKF-FYYLOGMGSA-N 446.599 4.730 0 1 IJAF O=C(/C=C/c1ccccc1)Nc1ccc(N2CCN(C(=O)Oc3ccccc3)CC2)cc1 103245431 OFKNQZQWLBLBJC-LFIBNONCSA-N 427.504 4.660 0 1 IJAF COc1cc2c(cc1O)[C@@H](Cc1ccc(Oc3cc(C=O)ccc3OC)cc1)N(C)CC2 138497335 AMDIMVKHIRHMMH-JOCHJYFZSA-N 433.504 4.786 0 1 IJAF Clc1ccc([C@H]2N=c3c(-c4ccco4)nnc(-c4nc5ccccc5s4)c3=N2)cc1 167835818 CXVOJHQPRPHHCG-NRFANRHFSA-N 429.892 4.618 0 1 IJAF O=C(Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1)c1ccccc1F 210677899 FZUZCEBBCHBFAL-UHFFFAOYSA-N 437.559 4.739 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@H]4CC[C@H]5C[C@H](O)C[C@@H](O)[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 255243094 NCLLSOCDVMFDSK-RPDUNXLJSA-N 432.645 4.765 0 1 IJAF Cc1sc2ncn(CCCCCN3CCN(c4cccc(Cl)c4)CC3)c(=O)c2c1C 299858959 FIFZIUOQMILWHZ-UHFFFAOYSA-N 445.032 4.721 0 1 IJAF O=C1O/C(=C/c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)c2ccccc21 586905856 FETVLWHKDVHCKT-NTUHNPAUSA-N 425.160 4.893 0 1 IJAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(Cl)c(OC(F)(F)F)cc3[nH]2)cc1 586938436 JOHAOQVLUZIGRT-JTQLQIEISA-N 447.866 4.859 0 1 IJAF Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2cccc(I)c2[nH]1 587075627 JVNGOOAXKYGWPP-UHFFFAOYSA-N 434.668 4.982 0 1 IJAF COc1cc2nc(C3(OCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC3)[nH]c2cc1C 587091691 MUOOAGYIXSVBPJ-UHFFFAOYSA-N 443.466 4.685 0 1 IJAF C[C@@]1(c2cc(Br)ccn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587324800 USDDEVRDRMLDSW-FPOVZHCZSA-N 428.257 4.963 0 1 IJAF CCc1cc2c(cc1O)OC=C(c1nc(C)cs1)[C@@]21CC(=O)c2cc(C)cc(N)c2O1 587413851 PZAZNQBVCKKASE-XMMPIXPASA-N 434.517 4.904 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(Br)c(OC)c(OC)c1O)CC2=O 587456285 MBLMNALJFXMCNG-MRXNPFEDSA-N 437.286 4.537 0 1 IJAF Cc1c([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)nnn1-c1ccc(Cl)cc1 587551451 FMSYGUXPLXNKTA-RDPSFJRHSA-N 447.878 4.812 0 1 IJAF COc1cc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OC(F)F 587558513 WRAKCAPLXJLWIF-WMZHIEFXSA-N 428.387 4.879 0 1 IJAF C[C@H]1CN(c2ccccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C[C@@H](C)O1 587583123 QLCHOZYMVPOBPA-VZVZEIJLSA-N 431.488 4.709 0 1 IJAF CCOC(=O)[C@@H]1CC[C@H](c2ccccc2)[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587593442 DFWNFTYFBJUOLA-SVGYJKRTSA-N 444.483 4.850 0 1 IJAF CCOC(=O)[C@@H]1CC[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587594732 IEDCLITWZKFPCO-SUEVOUGKSA-N 430.456 4.690 0 1 IJAF CC(=O)c1ccc(O[C@@H](C)C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1 587657086 TZHLUVKWKWWOHZ-HNNXBMFYSA-N 448.425 4.652 0 1 IJAF Cc1c([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2n1CC(=O)O 587756593 SGYWOSLTZZXQNY-VERVWZFWSA-N 445.332 4.734 0 1 IJAF CCCN1C=C(C(=O)O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587770000 PBVVMMCWIOQSRF-MCMMXHMISA-N 445.332 4.565 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H]3CC[C@H](C2)N3C(=O)OC(C)(C)C)N1 587776598 XLBVCWGDHNQERZ-DNFSTRJWSA-N 439.369 4.880 0 1 IJAF CC[C@]1(CC(=O)Oc2cccc(OC)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587811563 WBCKIYQPMKWGHF-LRTDBIEQSA-N 436.321 4.732 0 1 IJAF CCCCNc1nc(C)c([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)s1 587851285 IJZSIQVXCSANGI-NSPYISDASA-N 426.399 5.363 0 1 IJAF O=C(CCc1nc2ccccc2s1)N1CC[C@H]2C=NN=C(Cc3ccc(F)cc3)[C@@H]2C1 914431340 BSWOIMAAUKKRAB-PKOBYXMFSA-N 434.540 4.516 0 1 IJAF COc1ccc([C@@H]2NCCc3cc(C)c(F)cc32)cc1Cn1nc(C(F)(F)F)cc1C 962144630 LNDOXYLTWHEAFD-QFIPXVFZSA-N 433.449 4.950 0 1 IJAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@]2(CCCc3nc(-c4ccccc4)sc32)N1 963234458 UUGHCAPDMBINTJ-OFVILXPXSA-N 427.529 4.537 0 1 IJAF COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Cl)cc3Cl)C2=O)cc1 1857562401 YVSAGWUPSLHVLA-PXNMLYILSA-N 437.304 4.677 0 1 IJAF CC(=O)O[C@@H]1C[C@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@]2(C)CCC[C@](C)(C3CCCC3)[C@H]12 2356363562 NCUGTTUYUCWMHH-VOZPQTAKSA-N 432.601 4.955 0 1 IJAF CCCCOc1ccccc1-c1ccccc1CN1[C@@H](C(C)C)COCCS1(=O)=O 61944767 LHBHKCLDBVMELX-HSZRJFAPSA-N 431.598 4.719 0 3 IJAF Cc1cc(Cl)ccc1NS(=O)(=O)c1cccc(-c2nc3c(C(=O)O)cccc3o2)c1 3964662 RLTYPUUCZPKIQR-UHFFFAOYSA-N 442.880 4.956 0 1 IJAF CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(C2=C(c3nnn[nH]3)CCCC2)cc1 13725536 PAINEOUGVXNDCF-UHFFFAOYSA-N 440.935 4.624 0 1 IJAF O=C(c1c[nH]c2cc(OCc3ccc(F)cc3)ccc12)[C@@H]1CS[C@@H](c2cccnc2)N1 13737457 DQNZOASLTKPJHJ-UPVQGACJSA-N 433.508 4.868 0 1 IJAF CCCc1cc(=O)oc2cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)c(Cl)cc12 16042679 KXAHWHORCNIIEW-LJQANCHMSA-N 437.920 4.854 0 1 IJAF biogenic Cc1cc(-c2ccc(F)c(C)c2)c(CO[P@](=O)(O)C[C@@H](O)CC(=O)O)c(C(C)C)c1 26749555 WHQUHTXULUACFD-KRWDZBQOSA-N 438.432 4.771 0 1 IJAF in-vitro O=C(O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)NCC1C2CC3CC(C2)CC1C3 27191478 GGWIMKUMRZRPQK-DUMMMFFUSA-N 441.571 4.783 0 1 IJAF CN(C)[C@@H]1CCN(c2ccc(-c3coc4cc(Oc5ccccc5)ccc4c3=O)cn2)C1 36351554 AXVWTTUGPPVVFI-LJQANCHMSA-N 427.504 4.788 0 1 IJAF CN(C)CCN1CCN(Cc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)CC1 45194310 VXBOWEPWPSNMAW-UHFFFAOYSA-N 439.607 4.576 0 1 IJAF CC(C)=CC[C@H](Cc1c(O)cc(O)c2c1O[C@H](c1c(O)cccc1O)CC2=O)C(C)(C)O 59775746 XSBKAPZUMVFRED-SZNDQCEHSA-N 442.508 4.501 0 1 IJAF biogenic O=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCN(c2ccccc2C(F)(F)F)CC1 71296817 OOOOOPQPIOKQNU-UHFFFAOYSA-N 434.849 4.711 0 1 IJAF C[C@H](CNC1CCCC1)NC[C@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 72180011 VKFDIGARNLAZKL-PXAZEXFGSA-N 449.439 4.816 0 1 IJAF CC(=O)O[C@@H]1C[C@@H]2[C@]3(C)CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@@H]3C[C@H](O)[C@]2(C)[C@H]2OC(=O)C=C12 85848027 NUXDYAGOJZSDBF-OKCHLIGWSA-N 444.612 4.810 0 1 IJAF biogenic Oc1cc(-c2c(-c3ccncc3)nn3c(C4C[C@@H]5CC[C@@H](C4)N5)ccnc23)ccc1Cl 100095824 BXUSXLRHLADQTP-ROUUACIJSA-N 431.927 4.815 0 1 IJAF O=C(Cc1ccsc1)N1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 167868805 JMMRSRQUDYWMAA-UHFFFAOYSA-N 444.560 4.549 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 169621651 NCLLSOCDVMFDSK-XSSAKHEISA-N 432.645 4.765 0 1 IJAF C=CC(=O)N1CCC[C@@H](c2cc3[nH]nc(N)c3c(-c3ccc(Oc4ccccc4)cc3)n2)C1 204814721 OQUFOOUIMBZLJI-GOSISDBHSA-N 439.519 4.891 0 1 IJAF O=C(Nc1cc(C(=O)NC2CCCCC2)c2nc[nH]c2c1)c1ccccc1C(F)(F)F 207723026 VEEDELAWJQWODW-UHFFFAOYSA-N 430.430 4.897 0 1 IJAF C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC(=O)O[C@@]32C)O[C@@]12CC[C@@H](C)CO2 256966730 SIDPZFOCVWRMEX-GKEDRTIASA-N 446.628 4.699 0 1 IJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccc(F)cc1 299878457 JCOOCMZIZQCKNS-HTYFPPMKSA-N 441.499 4.765 0 1 IJAF O=C(Cc1ccsc1)N1[C@H](c2nc3ccc(Br)nc3[nH]2)C[C@@H]2CCCC[C@@H]21 587028378 XHOLVWHCVGSHDQ-BPUTZDHNSA-N 445.386 4.857 0 1 IJAF C[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc(I)cnc2[nH]1 587111714 APAHWFSNACOXEX-SECBINFHSA-N 431.199 4.928 0 1 IJAF COC(=O)c1cc2nc(-c3ccc(-c4ccc(C(=O)O)c(F)c4)c(C)c3)[nH]c2cc1OC 587144983 PRTGIJMNUUJHDO-UHFFFAOYSA-N 434.423 4.838 0 1 IJAF C[C@@]1(c2ccccc2N2CCOC2=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338140 CLGXKGUSGAMJNH-RDGATRHJSA-N 433.435 4.762 0 1 IJAF O=C1c2ccc(O)cc2O[C@](Cc2ccccn2)(c2cccnc2)[C@H]1c1ccc(F)cc1 587340458 SVJISXJAAYCBNF-AZGAKELHSA-N 426.447 4.818 0 1 IJAF CCOC(=O)[C@@H]1Cc2ccccc2[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587352776 XNWUMPPVTMJUHY-KJOQGJGQSA-N 432.447 4.521 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2C(=O)c2cccc(Br)c21 587370245 CYBKWUCWFLKMSV-QHCPKHFHSA-N 434.289 4.793 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(c1cc(/C=C/C(=O)O)n(C)c1)CC2=O 587472096 YAKVEKOFEIQMDZ-ITMPFJHPSA-N 431.488 4.690 0 1 IJAF CCCc1c(O)ccc2c1O[C@](C)(c1sc3c(c1C)C(=O)N/C(=C\Cl)N3)CC2=O 587492738 BWRHWFBZEXTUSM-NMQRCDEWSA-N 432.929 4.788 0 1 IJAF C[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587582680 MZKMXMINCKCYOD-UHUZZHMISA-N 439.508 4.760 0 1 IJAF CCOC(=O)[C@H](CC)Oc1ccccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587597986 XDEAVOLYJSGINI-PZGSVQSZSA-N 448.471 4.816 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1C1=C(c2ccccc2)N2CCN=C2S1 587619420 SISVNCNVEKPSFM-XXBNENTESA-N 442.496 4.510 0 1 IJAF CCOC(=O)Cc1c(CCC(=O)c2ccc(Br)cc2)[nH]c2cc(F)ccc12 587632627 MVGGANOJKXIBJK-UHFFFAOYSA-N 432.289 4.991 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Br)cc(C(=O)O)c2)N1 587683285 WJDLCXORLPNJBQ-VPTHRUTESA-N 443.110 4.673 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cn(Cc3ccc(Cl)cc3)nn2)N1 587699081 PLCWJUBBWPXQNA-MPBGBICISA-N 449.755 4.679 0 1 IJAF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OC(F)F 587722767 ZQCOTQOKNGCSTP-XLFHBGCDSA-N 446.263 4.830 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1ccc(N)cc12 587745492 JSROANGSBKYFTF-MYODQAERSA-N 437.312 4.541 0 1 IJAF COC(=O)c1cc([C@@]2(c3ccccc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c[nH]1 587795870 YPYSRLKHINPQLZ-WHEQGISXSA-N 443.316 4.529 0 1 IJAF CC(C)(C)[C@@]1(c2cc(F)c(F)c(F)c2)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962638671 NKHPRLFKPHIPIT-VLIAUNLRSA-N 447.375 4.891 0 1 IJAF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2cc(-c3ccccc3Cl)no2)N1 962693808 AZOCNQPNWQANRK-SJLPKXTDSA-N 440.780 4.841 0 1 IJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@H](c1ccn(C(C)C)c1)N2C(=O)OC(C)(C)C 962716911 QURQGAXDVMWMBU-SQJMNOBHSA-N 442.531 4.949 0 1 IJAF O=C(Nc1ccc2c(c1)CN(Cc1ccc(CO)o1)CC2)c1ccc(C(F)(F)F)cc1 23250724 FTEWOOVHIJWTIS-UHFFFAOYSA-N 430.426 4.601 0 3 IJAF O=C(N1CCCC[C@@H]1Cc1ccccc1)n1ncc(-c2ccc(OC(F)(F)F)cc2)n1 198960110 HZGIDOMTKGJPPF-GOSISDBHSA-N 430.430 4.909 0 3 IJAF COC(=O)[C@H]1CCC[C@H](Nc2[nH]nc3cccc(OCc4cnc(Cl)c(Cl)c4)c23)C1 26725822 WIOVYYFWXBIPQJ-KBPBESRZSA-N 449.338 4.987 0 1 IJAF C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)c2ccc(F)cc2)C1 27981340 STTLOPOWBJDUQC-CBVSOELXSA-N 442.527 4.602 0 1 IJAF C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@@H]1CC[C@]2(O)/C=C/I 34067552 KIUMLVBHJJIUCE-DJYIBQBGSA-N 426.338 4.808 0 1 IJAF C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@]1(O)[C@@H](O)C3 34661830 OKHIHQSRFVSUFP-YGKCLOMRSA-N 434.661 4.733 0 1 IJAF OC1CCN(Cc2csc(-c3cn(CC4CCOCC4)c4c(Cl)cccc34)n2)CC1 71330836 ZQWUQDAPJWILSL-UHFFFAOYSA-N 446.016 4.802 0 1 IJAF CCCCCc1nc(-c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccccc2)oc1C 82162937 MCYANOUTLJIFBL-LJQANCHMSA-N 433.556 4.541 0 1 IJAF CCCC[C@H](CC)CNC(=O)CNc1nc(-c2cc(OC)c(OC)c(OC)c2)cs1 82197854 RFKFMQULCPQNAR-HNNXBMFYSA-N 435.590 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CN[C@@H](C)C(=O)Nc1ccc2c(n1)CN([C@@H](C)C1CCC1)C(=O)N2c1cccc(Cl)c1 143472740 OIQCZTRNJCTGSE-GJZGRUSLSA-N 441.963 4.544 0 1 IJAF Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(Cl)c(F)c2)c2cc[nH]c2c1=O 146481983 CUAFFZTZZKBUGM-UHFFFAOYSA-N 446.887 4.522 0 1 IJAF CC1(C)O[C@@]23CC[C@]4(C[C@@H]2C1(C)C)[C@@H]1Cc2ccc(O)c5c2[C@@]4(CCN1CC1CC1)[C@@H]3O5 169373346 MFRSJMQUIFQWSF-STLOKMRJSA-N 435.608 4.805 0 1 IJAF CC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccc(-c3ccc(C#N)nc3)cc2)C2CC2)CC1 223642927 NRSBEPZESNYPSV-UHFFFAOYSA-N 446.551 4.624 0 1 IJAF Cc1cc(-c2n[nH]c3cc(N[C@@H]4N[C@@H](c5ccc(Cl)cc5)C[C@@H](C)O4)ncc23)ccn1 473236374 AGWMPBOHXOEXMI-FOZYCNAUSA-N 434.931 4.817 0 1 IJAF CCCCOc1cc2nc(CSc3nc(O)cc(CC)n3)[nH]c2cc1Br 586966242 BVQBZVZECYZPPJ-UHFFFAOYSA-N 437.363 4.855 0 1 IJAF COC(=O)c1ccnc2[nH]c(-c3sc(-c4ccc(OC(F)(F)F)cc4)nc3C)nc12 587121647 JBFDULDRPKHOEU-UHFFFAOYSA-N 434.399 4.742 0 1 IJAF Fc1ccccc1[C@@H](Nc1ccccc1)c1nc2cc(I)cnc2[nH]1 587150949 VHKQUNZXKVOFIY-QGZVFWFLSA-N 444.251 4.903 0 1 IJAF CCOC(=O)C[C@@]1(c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587334678 PLBVUQHHHOKFKW-ZCYQVOJMSA-N 438.426 4.878 0 1 IJAF CCOC(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587440695 HTJFDUFHZSMHJY-AMGIVPHBSA-N 428.484 4.958 0 1 IJAF CCCc1c(O)ccc2c1O[C@](c1ccccc1)(c1ccc(C(=O)O)c(C(=O)O)c1)CC2=O 587490102 QJVCTDIWCAPPSS-AREMUKBSSA-N 446.455 4.650 0 1 IJAF CCCN1C(=O)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(Br)ccc21 587495369 CQZFXHZSYRSOPZ-QHCPKHFHSA-N 440.337 4.945 0 1 IJAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1ccc2c(O)nc(O)nc2n1 587561973 YVGKCTWMCZYUEN-KFJDJVIASA-N 435.568 4.843 0 1 IJAF CC(C)(C)C(=O)Nc1ncc(F)cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570724 PCWZPANUNMEVMR-WIYYLYMNSA-N 436.439 4.614 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1OCCN1CCCC1 587585128 CLVJDWKUBHTDFC-JYFHCDHNSA-N 431.488 4.570 0 1 IJAF COc1cccc([C@]2(c3cccnc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587587634 PCMSENHYUKRUDQ-ZEQKJWHPSA-N 425.440 4.701 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(OCCN2CCCC2)c1 587592666 IILUCONKNXMUNC-ZEQKJWHPSA-N 431.488 4.570 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCOc3c(Br)cccc32)N1 587685128 SGNRARFUIAQDIX-XTZNXHDOSA-N 441.138 4.911 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2F)(C2CCN(C)CC2)N1 587725573 FAQINJOBSBOCTJ-RCDICMHDSA-N 435.356 4.847 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(C(=O)c3ccccc3)cn2C)N1 587752732 FIHMQWCTKAPANW-ASSNKEHSSA-N 427.317 4.781 0 1 IJAF Cc1c([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2n1CC(=O)O 587758433 XNPMDSCICTVNPU-IPQOISQHSA-N 445.332 4.734 0 1 IJAF COc1ccc(C=O)c(-c2nc3cc(Br)c(OC(F)(F)F)cc3[nH]2)c1OC 587787203 RMGBLNSBDLVKEI-UHFFFAOYSA-N 445.191 4.721 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](Cc2ccc3ccccc3c2)(C(=O)O)N1 587827980 NAXHDUAVNZNRIG-MCMMXHMISA-N 428.301 4.798 0 1 IJAF COC(=O)c1ccc(Oc2ccc3nc([C@@H](C)[C@@H](O)c4ccc(OC)cc4)[nH]c3c2)cc1 587937631 QHTKHUFRUPVLMW-NPMXOYFQSA-N 432.476 4.988 0 1 IJAF COc1ccc(Cc2cc(=O)n3c(c2C2CC2)SC[C@H]3C(=O)Nc2ccccc2)cc1 653721495 PACBXDDGUWUHHH-NRFANRHFSA-N 432.545 4.611 0 1 IJAF Fc1cccc2c1CCN([C@@H]1CCSC1)[C@H]2c1n[nH]c2cc(Br)ccc12 962714525 PCACIQHKPQDZMF-ZUOKHONESA-N 432.362 4.918 0 1 IJAF Cc1ccc([C@@]2(c3c(N)sc4c3CCCC4)NCCc3ccc(C(=O)N(C)C)cc32)cc1 962923655 IYIFJJTXEFAENZ-HHHXNRCGSA-N 445.632 4.657 0 1 IJAF CN1C(=O)C[C@H]2CN[C@H](c3ccc(-c4ccc(Br)cc4F)o3)c3cccc1c32 963037818 WCEMORQDSHGWQL-YTEVENLXSA-N 441.300 4.991 0 1 IJAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@]2(CCCc3ncc(Cl)cc32)N1 963177116 CNTJSEMTFRHWOP-AEFFLSMTSA-N 431.241 4.586 0 1 IJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(c1cc(C)cc(C)c1)[C@@H]1CCCC[C@H]1C(=O)O 963632039 DYIAFLLXHMVNEL-OAGPJDQZSA-N 437.580 4.989 0 1 IJAF COc1ccc([C@@]2(c3cc(OC)c(OC)c(OC)c3)CC(c3ccc(C)cc3)=NO2)cc1O 1772617424 ROEJOHILZMYXDX-AREMUKBSSA-N 449.503 4.803 0 1 IJAF CC(C)CC=C[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC(=O)[C@]4(C)[C@H]3CC[C@@]21C 2356409177 AZTOSTJEOKPAMT-UYKFUJKBSA-N 432.645 4.509 0 1 IJAF CC(C)[C@@H](C)CC[C@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356452360 NAPNLPVMHUZNFG-ONLZHNFFSA-N 448.688 4.691 0 1 IJAF O=C1C=C(c2cc(Br)c(O)c(Br)c2)/C(=C/c2ccc(O)cc2)O1 14688739 CLSLZQUKHTYAEH-WCSRMQSCSA-N 438.071 4.604 0 1 IJAF CC(C)NC[C@@H](O)COc1ccc2c(=O)c(-c3ccccc3)c(Cc3ccccc3)oc2c1 27103073 WFKOLKQGJDPGNN-JOCHJYFZSA-N 443.543 4.789 0 1 IJAF CCCN(CCCCn1ccc2c(F)cccc21)[C@@H]1COc2c(F)ccc(C(N)=O)c2C1 40413152 FZGWFYACOMWHSP-KRWDZBQOSA-N 441.522 4.514 0 1 IJAF in-vitro O=C1CC[C@@](c2ccccc2)(C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C(=O)N1 40976016 OKHGXHAQQSEMOQ-HSZRJFAPSA-N 431.363 4.580 0 1 IJAF Oc1ccc(CN(CCc2ccccn2)Cc2ccc(O)c3ncccc23)c2cccnc12 49036355 XMDWBORUENRXSY-UHFFFAOYSA-N 436.515 4.834 0 1 IJAF O=C(NCC1CCCCC1)[C@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1 82085234 IZAZGEQFAJNZGU-HSZRJFAPSA-N 431.536 4.796 0 1 IJAF O=C(c1cccc(F)c1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95874395 MTDHGYGNXMBEAG-OYUWMTPXSA-N 444.550 4.558 0 1 IJAF C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)Oc2ccccc2)c1 114347888 BTZLYPOEWBMAMN-OAHLLOKOSA-N 427.464 4.513 0 1 IJAF CC1(CNc2nc(-c3cc(N[C@H]4CC[C@H](N)CC4)ncc3Cl)ccc2F)CCOCC1 115454996 RPQNTZHFUREGDI-IYBDPMFKSA-N 447.986 4.847 0 1 IJAF CC(C)(COc1ccc(-c2ccc3c(c2)OCCN3C(=O)Nc2ccccc2)cn1)C(=O)O 139396089 PDZNRDXATSNWGR-UHFFFAOYSA-N 447.491 4.669 0 1 IJAF FC(F)(F)c1ccc(Nc2ncnc3c2CCN(c2cnc4ccccc4n2)CC3)cc1 146037896 ONUMOGMQZQBLNJ-UHFFFAOYSA-N 436.441 4.787 0 1 IJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nc1-c1cccc(F)c1C 203333889 GBUFPVUTCUTXKB-IBGZPJMESA-N 442.874 4.804 0 1 IJAF CN(C)C12CCN(C(=O)CN3CCCCC3)C([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2 207651687 OVIJHHIEHHSZNB-PSIMNDKQSA-N 445.651 4.735 0 1 IJAF O=S(=O)(c1ccc2ccccc2c1)n1ccc2ccc(N3CCN4CCCC[C@H]4C3)cc21 253636224 WGXKWEPWWSGXOS-DEOSSOPVSA-N 445.588 4.706 0 1 IJAF C[C@H](NC(=O)OC(C)(C)C)c1nc2cccc3c2c(c1CCCO)-c1ccccc1C3=O 587104934 XJXDHXBHLQFNQJ-HNNXBMFYSA-N 432.520 4.957 0 1 IJAF COC(=O)c1ccc2nc(-c3ccc(F)c(-c4ccc(C(=O)O)c(F)c4)c3)[nH]c2c1OC 587138230 DCQDRVQJNHVVRQ-UHFFFAOYSA-N 438.386 4.669 0 1 IJAF Cc1cc2nc(C[C@@H](N)c3ccc(Br)cc3F)[nH]c2cc1Br 587142555 FIZDIVSRUKKKHT-CYBMUJFWSA-N 427.115 4.778 0 1 IJAF O=C(COc1ccccc1-c1nc2ccc(Br)nc2[nH]1)Nc1ccccc1F 587155497 ZPQPSYPTIULEJM-UHFFFAOYSA-N 441.260 4.544 0 1 IJAF COC(=O)c1cc(Cl)c2[nH]c(-c3cccc(C(=N)NC(=O)OC(C)(C)C)c3)nc2c1 587200515 GKKRAFUBZRXOST-UHFFFAOYSA-N 428.876 4.520 0 1 IJAF CC(C)(C)OC(=O)N1C[C@H]2C[C@@]3(Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)[C@H]2C1 587341337 WDNLCRLVUBFCFE-QZQLUZMSSA-N 439.483 4.516 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(CCC(=O)N(Cc3ccccc3)CC2)[C@H]1c1ccc(F)cc1 587342970 ILUWKCLRFPPRGC-BDYUSTAISA-N 445.490 4.842 0 1 IJAF CCCCc1ncc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)n1Cc1ccc(C(=O)O)cc1 587392270 YHYRMUZURRHZHU-JOCHJYFZSA-N 433.508 4.569 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(CC(=O)Nc3ccccc3)c3ccccc13)O2 587392349 YYBNLIJHABLYHY-XMMPIXPASA-N 425.488 4.877 0 1 IJAF CCc1cc(=O)oc2cc(C)cc(O[C@H](C)[C@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c12 587451497 HYSDXOMRSSXKHD-BWXRKXKISA-N 434.488 4.646 0 1 IJAF O=C1C[C@@]2(CCc3ccc(I)cc32)Oc2c1ccc1c2CCCC1 587506407 PADSNQKQERALGM-OAQYLSRUSA-N 430.285 4.977 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(Br)cc2c1OCC2 587538390 AIWIPPMQVHSEDR-XMSQKQJNSA-N 439.261 4.793 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(C(=O)O)c1c(Cl)ccc(F)c1Cl 587557464 RWOZWCNOPXSMBP-KKSFZXQISA-N 449.217 4.780 0 1 IJAF COc1ccc([C@]2(CCCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587600316 NWTHZQIUECLRCP-DHLKQENFSA-N 434.444 4.513 0 1 IJAF CCOc1ccc(-c2nn(C(=S)NCCC(C)C)c(=O)c3ccccc23)cc1OCC 587670499 LBMLCAGRRIXAHX-UHFFFAOYSA-N 439.581 4.630 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(C(=O)OC(C)(C)C)CC2(F)F)N1 587723348 XDZDQTSUDWYDDT-ADLMAVQZSA-N 449.311 4.594 0 1 IJAF CCN(C)C(=O)Oc1cccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587740356 JMXJNYPMOPPKBL-LRTDBIEQSA-N 435.337 4.836 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H]3CN(C(=O)OC(C)(C)C)CC[C@H]32)N1 587776159 VIOHDJJDDMHPCB-NLNDQEADSA-N 439.369 4.595 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@H](C)Oc1ccc2c(c1)OCO2 587865261 ZLEBRJOZZHPHPC-ZDUSSCGKSA-N 448.397 4.804 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@H]1CCCN(Cc2ccc(F)cc2)C1 587870233 CDLLDAPVZJQKPE-IBGZPJMESA-N 425.479 4.779 0 1 IJAF CC[C@@H](OC(=O)c1ccccc1)c1nc(-c2ccc(N(CC)S(C)(=O)=O)cc2)cs1 587923402 OCHLZWSQFVBADX-HXUWFJFHSA-N 444.578 4.904 0 1 IJAF CCOC(=O)c1cc(Br)c2[nH]c(CCC(=O)c3ccc(CC)cc3)nc2c1 587956370 YTAOICZXUOWNJO-UHFFFAOYSA-N 429.314 4.880 0 1 IJAF COc1cc2oc(-c3cccc(NC(=O)c4ccc(F)cc4)c3)cc(=O)c2c(OC)c1OC 1857534848 HUYCCOAJVISYQN-UHFFFAOYSA-N 449.434 4.877 0 1 IJAF CCOC(=O)C1=CC(=CCC(C)C)c2c(cc3c(c2OC)[C@@H]2C=CC[C@](C)(O)[C@@H]2O3)O1 2356370729 CUZGGBCCHHOTCE-VVHBXYOFSA-N 426.509 4.520 0 1 IJAF Cc1c(Cl)cccc1NC(=O)[C@@H](C)n1c(=O)cc(C)c2c(C)nn(-c3ccccc3)c21 8604998 XGLCBFFTCMUUSY-QGZVFWFLSA-N 434.927 4.966 0 1 IJAF Cc1c(C(=O)Nc2ccccn2)c(C(=O)Nc2ccccc2)nn1-c1ccc(Cl)cc1 8672139 QTARFJOTTSXWAK-UHFFFAOYSA-N 431.883 4.734 0 1 IJAF COc1cc(C(=O)O)ccc1Cn1ccc2ccc(NC(=O)NCc3ccccc3)cc21 29475200 OJBZSADYLSFSBV-UHFFFAOYSA-N 429.476 4.718 0 1 IJAF CC(C)(C)C(=O)Nc1ccc2ncn(Cc3cccc(-c4cccc5c4OCO5)n3)c2c1 58592114 ISQHUFAVATYKJC-UHFFFAOYSA-N 428.492 4.860 0 1 IJAF O=C(NOCc1ccc(Cl)cc1Cl)c1cc(Br)c(Br)[nH]1 71333770 GTEVBXVQAAZWNC-UHFFFAOYSA-N 442.922 4.708 0 1 IJAF O=C1OCC(Nc2cc(Br)cc(Br)c2)=C1c1ccc(F)cc1 72116859 CSXNLBYWNWMEIG-UHFFFAOYSA-N 427.067 4.731 0 1 IJAF COc1cc(NC(=O)[C@H](Cc2ccccc2)NCc2cscn2)cc(-c2ccncc2)c1 84688483 XXBUSSGGOFWDDC-DEOSSOPVSA-N 444.560 4.553 0 1 IJAF Oc1ccc2c(c1)nc(-c1ccc3ccccc3c1)n2-c1ccnc(NC2CCOCC2)n1 95587181 XOZSAGRTIVKDDL-UHFFFAOYSA-N 437.503 4.932 0 1 IJAF CC1(C)CCN([C@H]2[C@H]3CC4C[C@@H]2C[C@@](O)(C4)C3)C(=O)c2cnn(-c3ccc(Cl)cc3)c21 101668355 XTNJWMYCNKCDJC-HJPZMGHTSA-N 439.987 4.589 0 1 IJAF CS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C@@H]2N2CCCC2)c(Cl)c1Cl 118253813 PVTQQGRSHBFNIK-YWZLYKJASA-N 426.365 4.538 0 1 IJAF C/C(=C1\C[C@@](C)(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)S1)C(F)F 147053870 BNKYNHFFUMDRDH-LRJKXPEMSA-N 445.470 4.551 0 1 IJAF Cc1ccc(C(=O)N[C@H]2CC[C@H](CCN3CCC(c4cccc5c4CCO5)CC3)CC2)cn1 169090529 HHAWPWAQIRBXKW-PEPAQOBHSA-N 447.623 4.883 0 1 IJAF CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)N1CC[C@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C 218978420 JEQUVTMWNUKIOX-JDRJUVJTSA-N 442.600 4.623 0 1 IJAF C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C 255248727 NTIXPPFPXLYJCT-LBOWYBALSA-N 436.677 4.525 0 1 IJAF COc1ccc(CNc2nccc(-c3cc(C(N)=O)c(-c4cc(Cl)ccc4C)[nH]3)n2)cc1 299830071 MFHGBONQYSNHIV-UHFFFAOYSA-N 447.926 4.820 0 1 IJAF Cc1cc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)ccc1-c1cccc2[nH]nc(N)c12 299859256 FQPGPEQGNVVIRK-UHFFFAOYSA-N 443.482 4.617 0 1 IJAF O=C(/C=C/C=C/c1ccc2c(c1)OCO2)OCc1cn(-c2ccc(Cl)cc2Cl)nn1 299862145 MMMRTCYLFQCTNO-ZPUQHVIOSA-N 444.274 4.616 0 1 IJAF CCOC(=O)c1ccc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c2c1 586966825 SOTKDQKRBYAEBB-UHFFFAOYSA-N 433.537 4.549 0 1 IJAF CC[C@@H]1CCc2c(sc3nc(-c4ccc(-c5nc6ncc[nH]c-6n5)cc4)nc(O)c23)C1 587038129 LDCDAZOQRJEOFK-GFCCVEGCSA-N 428.521 4.864 0 1 IJAF CN(C)CCOc1cccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587335539 KBYMPOROKZVWOB-AZGAKELHSA-N 435.495 4.746 0 1 IJAF CCOC(=O)c1[nH]c(C)c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C 587347256 OSTNJVYMELRKGY-SQJMNOBHSA-N 437.467 4.927 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)N(CCc2scnc2C)c2ccccc21 587495973 QSCAKFQXIUPYMT-VWLOTQADSA-N 448.544 4.560 0 1 IJAF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1-n1c(=O)oc(=O)c2ccccc21 587627797 JWLFTXMYMVWUHJ-UHFFFAOYSA-N 428.288 4.771 0 1 IJAF O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1cc(Br)cc2n[nH]cc12 587656567 GEJINNHDSQOPPO-UHFFFAOYSA-N 435.256 4.831 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn3c(Br)cccc3n2)N1 587678422 CCMPZKIOCFFFQP-XLFHBGCDSA-N 439.126 4.622 0 1 IJAF CCOC(=O)C[C@]1(c2ccc(F)c(C)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587716187 JCXXSBUROKLLJC-YEJXKQKISA-N 438.312 4.767 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCN(c3ccc(F)cc3F)CC2)N1 587726428 XJJFVWZBHVWDBK-GFCCVEGCSA-N 425.292 4.896 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC[C@H](NC(=O)OC(C)(C)C)C2)N1 587741900 JADCRKRTVZJGKG-VQZRKKFQSA-N 427.358 4.785 0 1 IJAF COc1cc(-c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)cc(OC)c1O 587785950 QDMSLXAVODJTBL-UHFFFAOYSA-N 433.180 4.614 0 1 IJAF COc1ccc2c(c1)OC1=C[C@@]3(C=CC1=N2)N[C@H](C)Cc1cc(Br)c(F)cc13 587798330 UTLBSFZATCXYCQ-VERVWZFWSA-N 441.300 4.945 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C/C(=O)O)(c2ccc3c(c2)CCCC3)N1 587832426 YUQMUIRRKASGCN-FLJHNMLXSA-N 444.344 4.886 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ncc(N)cc1Br 587857646 SXOGBQBPKIRGCZ-UHFFFAOYSA-N 428.117 4.985 0 1 IJAF O=C(O)C[C@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C[C@H]1Cc1nc2ccc(F)cc2[nH]1 2356726941 BDMHQUMARHCSEO-HZPDHXFCSA-N 449.448 4.876 0 1 IJAF CCC[C@H](CO)[C@@H]1CC[C@](CCc2ccc(O)c(OC3CCCC3)c2)(OC(C)=O)C[C@@H]1O 2356778450 VOEHSOIBDDULQV-VAVFWORHSA-N 448.600 4.518 0 1 IJAF CC[C@H](C)[C@H](OC(C)=O)c1ccc(Oc2c(O)cc(C)cc2C=O)c(C(=O)OC)c1OC 2356784587 PEUHXOUMRRHXJY-QKKBWIMNSA-N 444.480 4.751 0 1 IJAF Nc1ncnc2onc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12 36338831 OBKKJZDGVPLCDU-UHFFFAOYSA-N 432.337 4.669 0 1 IJAF Cc1ccc(CN(Cc2ccc(C(=O)N(C)C)cc2)Cc2ccc3c(c2)OCCO3)cc1C 45201752 XNICYPANWGQERS-UHFFFAOYSA-N 444.575 4.979 0 1 IJAF CCCCC/C=C\C/C=C\CCCCC[C@H](O)CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C 96094914 WQYXCASYXUFNSI-LBDVSKOWSA-O 440.645 4.863 0 1 IJAF in-vitro COc1ccc2cc([C@@H](C)C(=O)N3CCC[C@@H]3C(=O)OCCCc3cccnc3)ccc2c1 98082552 SIFGGZSMLIDCCD-KBMIEXCESA-N 446.547 4.514 0 1 IJAF CC(C)(NC(=O)c1ccc(N2CC(F)(F)C2)c(-c2cccc(Cl)c2)n1)c1nccs1 207734000 KGRWVAJIZHLOGI-UHFFFAOYSA-N 448.926 4.979 0 1 IJAF CC(C)c1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H](C)CN(C)C)cc1 299880868 MZYCLPUPCILOGK-XORNHQRDSA-N 427.976 4.622 0 1 IJAF CC(C)Oc1cc2nc([C@H](O)c3ccc(Br)cc3)[nH]c2cc1Br 586998020 WEQMTOBCIWTKLO-MRXNPFEDSA-N 440.135 4.957 0 1 IJAF Ic1cccc2nc(-c3csc(-c4ccc5c(c4)CCO5)n3)[nH]c12 587016689 AIRQSWGOMVIYMY-UHFFFAOYSA-N 445.285 4.893 0 1 IJAF COc1ccc(C(=O)c2ccccc2-c2nc3ccnc(Br)c3[nH]2)cc1F 587143676 DGQIYBDKGFFXJZ-UHFFFAOYSA-N 426.245 4.766 0 1 IJAF CN(C)S(=O)(=O)c1cccc2nc(/C(=C\c3ccc(F)cc3)c3cccs3)[nH]c12 587164862 XLHDECDAOSHHJT-SSZFMOIBSA-N 427.526 4.603 0 1 IJAF C[C@]1(c2cncc(Br)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587322906 ILCGBIDAEHMXHJ-TZIWHRDSSA-N 428.257 4.963 0 1 IJAF O=C1c2ccc(O)cc2O[C@@](CO)(c2ccc(Br)cc2)[C@H]1c1ccc(F)cc1 587324849 UZLMKPKYAQTRBR-UNMCSNQZSA-N 443.268 4.541 0 1 IJAF Cc1ccc(CNC(=O)C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587341418 XLRJHQYLXBKHFX-RSXGOPAZSA-N 433.479 4.664 0 1 IJAF COc1ccc([C@@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587352586 PDCJEQIHVCGUHS-ILBGXUMGSA-N 436.435 4.659 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](/C=C\N(C)C)([C@H](C)Oc1cccc(C(F)(F)F)c1)O2 587381167 GWYCNTHXPGJPGZ-ZKWBLGJYSA-N 434.458 4.843 0 1 IJAF COc1cc2c3c(c1)O[C@@]1(C(=O)N(Cc4ccc(Cl)cc4)c4ccccc41)[C@@H](C2)C3=O 587424187 XMQJDWZFFXDITG-UQBPGWFLSA-N 431.875 4.538 0 1 IJAF Cc1ccc([C@]2(c3ccc(CC(=O)O)n3C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587511094 DHYFORLJJBBSID-MHZLTWQESA-N 429.516 4.748 0 1 IJAF CCN(CC)c1ccc(-c2nn(Cc3ccc(OC)cc3)c(=O)c3ccccc23)c(O)c1 587665490 RCZNBXBJIHDAIF-UHFFFAOYSA-N 429.520 4.672 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn3c(Br)cccc3n2)N1 587685013 RUMZACQYXUHRJB-XLFHBGCDSA-N 439.126 4.622 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2cnc3ccccn23)(C(F)(F)Cl)N1 587706270 PJVKIDBVXABRLV-BMLIUANNSA-N 444.682 4.845 0 1 IJAF COCCOc1cccc(F)c1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587715981 CUTDEWBMWZQPIY-ODXCJYRJSA-N 426.301 4.550 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(F)c(F)c2)(C2CCNCC2)N1 587725742 RXBIUUCLFDFKBF-XUSGNXJCSA-N 439.319 4.644 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCC(NC(=O)OC(C)(C)C)CC2)N1 587746243 ZFOIYSUXDUQANR-LUSRGHSKSA-N 427.358 4.785 0 1 IJAF COc1ccc(C=O)c(-c2nc3c(Br)cc(C(F)(F)F)cc3[nH]2)c1OC 587787723 XFOYNMGZIQUEJW-UHFFFAOYSA-N 429.192 4.841 0 1 IJAF Cc1ccc(C(=O)C[C@@]2(CCCO)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587826059 JRWMTCPASDWRNB-IVZQSRNASA-N 434.349 4.672 0 1 IJAF COC(=O)c1ccc([C@]2(c3ccccc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)o1 587830442 TVTSSWNIYKFEAJ-WHEQGISXSA-N 444.300 4.794 0 1 IJAF COc1ccccc1-c1cc(C(=O)n2nc(-c3ccccc3C(F)(F)F)cc2OC)n[nH]1 587863999 VMASJYJTPKKUSC-UHFFFAOYSA-N 442.397 4.665 0 1 IJAF Cc1nc(NC[C@H]2CCCN(C(=O)C3CCCC3)C2)cc(-c2ccc3ncsc3c2)n1 653664386 XGCOFSBLESQONL-QGZVFWFLSA-N 435.597 4.902 0 1 IJAF COc1ccc(OC)c([C@@]2(c3ccc(C)nc3)c3c(ccc(OC)c3OC)C[C@@H](C)N2C)c1 962634352 UBBQEIOOALXNAQ-CLYVBNDRSA-N 448.563 4.593 0 1 IJAF Cc1nn(-c2ccccc2)c(N)c1[C@@H]1c2ccccc2C[C@@H]2CN(c3ccccc3)CCN12 962635162 MTSGSKVAVBVVLO-SQHAQQRYSA-N 435.575 4.599 0 1 IJAF CCOC(=O)CCCCC[C@]1(c2ccc(F)c(F)c2)NCCc2nc3ccccn3c21 962985453 PAJBTFSOMFCYNU-XMMPIXPASA-N 427.495 4.515 0 1 IJAF CC1(C)C[C@]2(N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c2cc(Br)ccc21 963225456 DGXHBSKFBOYKDG-REWPJTCUSA-N 437.337 4.521 0 1 IJAF C[C@H](O)CN1CCN(CCSC(c2cccc(Cl)c2)c2cccc(Cl)c2)CC1 1772613933 KQOYJPPZVJXGGF-KRWDZBQOSA-N 439.452 4.814 0 1 IJAF COc1ccc2c(CCn3cc(NC(=O)c4ncoc4-c4cccc(C)c4)cn3)c[nH]c2c1 1772657482 XVNKCDRHFKJBBW-UHFFFAOYSA-N 441.491 4.831 0 1 IJAF COc1c2ccc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2nn1C 8670344 IZURHHLIOOGYMN-UHFFFAOYSA-N 431.336 4.550 0 3 IJAF O=C(N[C@@H]1CCCC[C@@H]1O)c1c(-c2ccc(F)cc2)noc1-c1ccc(F)cc1Cl 773424 FOYGCWKPJCZECC-MSOLQXFVSA-N 432.854 4.974 0 1 IJAF COC(=O)C1CCN(Cc2n[nH]c3cccc(OCc4ccc(C(C)(C)C)cc4)c23)CC1 26724221 WFKBJJMRWYGADC-UHFFFAOYSA-N 435.568 4.824 0 1 IJAF CO[C@]1(/C=C/[C@@]2(C)CC[C@@H]3[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)O2)OC(=O)C=C1C 34277922 KOQSFTNOGWIFJZ-OFKGBKERSA-N 432.601 4.930 0 1 IJAF CNC(=O)c1c(C)c2c(c(C(=O)NC)c1-c1ccccc1OC)Nc1ccccc1S2 40403850 SGLCGLLOKYJDBL-UHFFFAOYSA-N 433.533 4.598 0 1 IJAF Nc1c(Cl)cc([C@@H](O)CNCCCCCCOCCC=C2CCOCC2)cc1Cl 45201940 ZYMNISVPZWFDJY-NRFANRHFSA-N 445.431 4.903 0 1 IJAF O=C(Nc1ccc(Cl)cc1)N1CCN([C@H](c2ccc(Cl)cc2)c2cncnc2)CC1 72102328 DADLNOHKJYKRLL-OAQYLSRUSA-N 442.350 4.723 0 1 IJAF COc1ccc(CCNc2ncc(C(=O)N3CCC(C)CC3)c(-c3ccccc3F)n2)cc1 82152710 BKJOUUBHKRHYGM-UHFFFAOYSA-N 448.542 4.818 0 1 IJAF COCCn1c(-c2ccc(Cl)cc2)nc2c(NCCc3ccc(F)cc3)ncnc21 82187102 HLEZDDFFXHDWTH-UHFFFAOYSA-N 425.895 4.587 0 1 IJAF COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@H]1c1csc(-c2ccc(Cl)cc2)n1 103280978 DQWWUYVMXBHPSF-IBGZPJMESA-N 446.956 4.823 0 1 IJAF O=C(O)CCNC(=O)c1ccc([C@H](CC(F)(F)F)Nc2cnc3ccccc3c2)cc1 148719451 PFCUKTWRSRXTPS-IBGZPJMESA-N 431.414 4.545 0 1 IJAF C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc4nn(C)cc4c3)c2cn1)c1ccc(F)cc1 205425342 YQBWDVMMXGDLOQ-CYBMUJFWSA-N 429.459 4.533 0 1 IJAF COC(=O)Nc1nc2ccc(C(=O)c3ccccc3NC(=O)OCc3ccccc3)cc2[nH]1 223709559 YDWQYWVUQHJORB-UHFFFAOYSA-N 444.447 4.721 0 1 IJAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4cc(F)cc(C(F)(F)F)c4[nH]3)CC2)cc1 586955615 SZVQSNNINANJIZ-UHFFFAOYSA-N 441.450 4.598 0 1 IJAF O=C(Nc1ccc(-c2nc3cc(CCO)ccc3[nH]2)cc1)c1ccc(Br)cc1 586984276 PKUVDEINTXNELZ-UHFFFAOYSA-N 436.309 4.780 0 1 IJAF N[C@@]1(c2nc3c(Br)ccc(Br)c3[nH]2)C[C@H]1c1ccccc1F 587154086 CQXKRUBWCRGUMM-FVMDXXJSSA-N 425.099 4.569 0 1 IJAF COc1cc2c3c(c1)O[C@@](C)([C@H](C)Oc1cc(C)cc4oc(=O)c(C)c(C)c14)[C@@H](C2)C3=O 587452055 IRDAHQLUXBAKMU-HWIKTNENSA-N 434.488 4.700 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccc(OCCN2CCCC2)c1 587592665 IILUCONKNXMUNC-OZXSUGGESA-N 431.488 4.570 0 1 IJAF CCOC(=O)C[C@@]1(c2cccc(Cl)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587697563 HBGMYDFUICMDEV-YUNKPMOVSA-N 440.740 4.973 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCN(C(=O)OC(C)(C)C)CC2)N1 587769830 QWGJZVDZSZSAEN-XCLFUZPHSA-N 427.358 4.739 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCc2ccccc2)([C@@H]2CCCNC2)N1 587795939 PFZUWINNUDGBIF-HFXUHXBXSA-N 431.393 4.950 0 1 IJAF COC(=O)c1ccc2c([C@@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)c[nH]c2c1 587802119 JZGFKAIVGKTUMH-FIKIJFGZSA-N 431.305 4.654 0 1 IJAF COc1cc2c(cc1OC)[C@@](C)([C@H](C)C(C)=O)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962682308 ZQHCOGBEXDDYEH-QKFKETGDSA-N 449.469 4.861 0 1 IJAF C[C@@]1(F)CC(F)(F)[C@@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)NC1=N 1772608878 OTPYSIDSJNTMOG-QZTJIDSGSA-N 428.817 4.676 0 1 IJAF COc1cc(C(=O)Nc2c(C(=O)c3cccs3)[nH]c3ccccc23)cc(OC)c1OC 1857558778 ANFWHIXSQDPVLP-UHFFFAOYSA-N 436.489 4.739 0 1 IJAF c1cc(-c2ccc(CN3CCCCC3)cc2)cc(-c2cn([C@H]3CN4CCC3CC4)nn2)c1 1857586807 WTHPCHMVEFTNPJ-MHZLTWQESA-N 427.596 4.865 0 1 IJAF CCCC=CC=CC[C@@H]1C[C@@H]2C=CC(C)=C[C@@H]3C=C[C@H](O)[C@H](O)[C@H]3C(C)=CC=C[C@@H]2C(=O)N1 2356626307 SBSRDDBYEIPHHD-CRKBJPNCSA-N 449.635 4.953 0 1 IJAF O=C([C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1)N1CCOCC1 768676 YHZLEKPMDVNLQR-ZCYQVOJMSA-N 446.934 4.958 0 1 IJAF COc1cc2nc(N3CCC(c4ccccc4)(c4ccccc4)CC3)nc(N)c2cc1OC 13782867 AZNDJFDHVWENRU-UHFFFAOYSA-N 440.547 4.816 0 1 IJAF CCCC[C@@H](NC(=O)Nc1cccc(C)c1)C(=O)N1CCC(C(=O)c2ccccc2)CC1 26825033 ASLCFRWVLZGOAR-HSZRJFAPSA-N 435.568 4.797 0 1 IJAF CC(=N)N1CCC(COc2cc(C)cc(OS(=O)(=O)c3ccccc3Cl)c2)CC1 27981281 HQPIGEITKWJCIO-UHFFFAOYSA-N 436.961 4.504 0 1 IJAF O=C1NC(c2ccccc2)(c2ccccc2)CN1C1CCN(CCc2ccccc2)CC1 34802181 OBYYCKOMCLLSSD-UHFFFAOYSA-N 425.576 4.663 0 1 IJAF CCCN(CCCCn1ccc2c(F)cccc21)[C@H]1COc2c(F)ccc(C(N)=O)c2C1 40413149 FZGWFYACOMWHSP-QGZVFWFLSA-N 441.522 4.514 0 1 IJAF in-vitro O=c1oc2c3c(ccc2c(O)c1Cc1c(O)c2ccc4c(c2oc1=O)CCCC4)CCCC3 45258780 JPIJTYZBTQWJKI-UHFFFAOYSA-N 444.483 4.659 0 1 IJAF O=C(NC12CC3CC(CC(C3)C1)C2)c1cnn2c1N[C@H](c1ccco1)C[C@@H]2C(F)(F)F 64559260 IOKIAXQCMSCAQK-CUVMEAOPSA-N 434.462 4.835 0 1 IJAF CCOc1ccc(CCNc2ncc(C(=O)N[C@@H](C)CC)c(-c3ccccc3)n2)cc1OC 82133569 YZXJFPLLEAXCNP-SFHVURJKSA-N 448.567 4.734 0 1 IJAF CC(C)OC(=O)[C@H]1C[C@H]2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]1N2C 101090178 ZWDUVGVCDMVALX-WZYRSQIMSA-N 429.507 4.874 0 1 IJAF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@H]1c1cn(-c2ccccc2)nc1-c1ccco1 101966223 ZPAPGYULPDKHOF-YVNGDZKUSA-N 433.464 4.553 0 1 IJAF 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Oc1nc2cc3[nH]c(-c4cc(-c5ccccc5)nc5cc(C(F)(F)F)nn45)nc3cc2[nH]1 587120886 YVYVISSHBDVNCV-UHFFFAOYSA-N 435.369 4.540 0 1 IJAF O=C(O)c1ccccc1NCCNc1ccccc1-c1nc2cc(C(F)(F)F)cnc2[nH]1 587231992 YRNRCXADVJBXKQ-UHFFFAOYSA-N 441.413 4.866 0 1 IJAF Cc1cc(C)c2c(c1)[C@@]1(C=C(C(=O)O)O2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587356647 KVJDCUYDGXJLMV-BKMJKUGQSA-N 446.430 4.763 0 1 IJAF CC1CCN(C(=O)COc2ccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2)CC1 587514245 MQZAZUJUNVVXRD-VWLOTQADSA-N 433.548 4.909 0 1 IJAF CC(=O)[C@]1(c2cccc(C(F)(F)F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587546249 ITPGMQXLHHXFNF-DENIHFKCSA-N 428.362 4.857 0 1 IJAF COC(=O)c1cc2nc(CCOc3ccc(C=O)cc3)[nH]c2c(F)c1Nc1ccccc1 587566705 XOFORUXNDLNQFF-UHFFFAOYSA-N 433.439 4.666 0 1 IJAF CCN(C(=O)C[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C 587571606 MBRLYYPRDCHYJW-JYFHCDHNSA-N 431.488 4.864 0 1 IJAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1-n1cnc(C)c1 587578436 QQIFFTYBQMZMBI-WIOPSUGQSA-N 428.444 4.598 0 1 IJAF CCN(CC)c1ccc(-c2nn(Cc3ccccc3OC)c(=O)c3ccccc23)c(O)c1 587664609 GCQWWZJIZWMEPZ-UHFFFAOYSA-N 429.520 4.672 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3c2cnn3-c2ccccc2)N1 587755954 CAGGHWHOFNCQGN-PEBXRYMYSA-N 426.333 4.888 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccc(COc2cccc(OC)c2)o1 587871626 LIYMJNVRIRJFDB-UHFFFAOYSA-N 436.439 4.957 0 1 IJAF CCO[C@H](C)c1ccc([C@]2(C)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962698698 NRXUZKVJTNDIEE-SIJSFFJVSA-N 425.422 4.804 0 1 IJAF CCCCC[C@@]1(CC(C)=O)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963151736 GRKRHPYQUHNFFE-AREMUKBSSA-N 438.568 4.739 0 1 IJAF CCOc1cc([C@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c(Cl)cc1OC(C)C 963229689 PRFYDPWTIMRELP-NFBKMPQASA-N 440.927 4.762 0 1 IJAF COc1cccc([C@]2(CCc3cccc(C)c3C)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963493426 VZHOUFVLIWHXCH-LSYYVWMOSA-N 445.559 4.801 0 1 IJAF CSC(=C[C@@]1(c2ccc(Cl)cc2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21)SC 963527945 RGGFCEIJHUXICX-KKSFZXQISA-N 435.998 4.764 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(c1cccc(CN2CCC2)c1)c1ccccc1F 963608537 LHQUMLVQDAGWJY-VKGTZQKMSA-N 446.566 4.875 0 1 IJAF Cn1c(C(=O)Nc2ccccc2COc2ccc(OCC3CNC3)cc2)cc2sccc21 1772643224 ISNHLBSSCQSOIX-UHFFFAOYSA-N 447.560 4.669 0 1 IJAF Cc1ccc2nc(NC(=O)c3ccc(C(F)(F)F)cc3)c(C(=O)NC3CCCC3)n2c1 1857595452 LACUXYIJFFIXIR-UHFFFAOYSA-N 430.430 4.586 0 1 IJAF CO[C@@H]1CC(=O)[C@@H]2[C@H]3[C@H]4CC[C@]56CC[C@H](Cc7ccccc7)[C@H]5C=CC[C@](C4)([C@@]36C)[C@@]12O 2356321474 RBCUVPYCRKFFEP-XJUIHTINSA-N 432.604 4.973 0 1 IJAF O=c1c(-c2ccccc2)nc2ccccc2n1[C@@H](c1ccccn1)c1nc2ccccc2[nH]1 95601695 DAVLQZGTNRLFKR-VWLOTQADSA-N 429.483 4.973 0 3 IJAF CCN(CC)C(=S)S[C@H](C(=O)Nc1nnc(-c2ccccc2)o1)c1ccccc1 1658295 CDPQDKIBQOUTTN-KRWDZBQOSA-N 426.567 4.776 0 1 IJAF CCCCCN1CC(=O)N2C[C@@H](c3ccc(C)cc3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2130092 IVETUHWCHAECJQ-KDYSTLNUSA-N 429.564 4.698 0 1 IJAF biogenic CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCCN3[C@@H](C)CCC[C@@H]3C)cc21 3061155 DBPBZDHOTGPABU-ROUUACIJSA-N 437.609 4.811 0 1 IJAF CN1Cc2ccccc2[C@@H](c2ccccc2)N=C1CCc1ccc(NS(C)(=O)=O)cc1 3779568 PQXDMDKGGOCVLO-RUZDIDTESA-N 433.577 4.624 0 1 IJAF COc1ccc(CCNc2nc3ccccc3nc2NCCc2ccc(OC)cc2)cc1 8382282 LWTXSUWAYBTAIJ-UHFFFAOYSA-N 428.536 4.956 0 1 IJAF Cn1c(CC(=O)Nc2ccc(OC(F)(F)F)cc2)cs/c1=N\c1ccc(F)cc1 29125224 COKNCJVVZMHKFW-BWAHOGKJSA-N 425.407 4.538 0 1 IJAF Cc1c(C)c2c(c(C)c1O)[C@@H](COc1ccc(/C=C3\SC(=O)NC3=O)cc1)C(C)(C)O2 29561870 ABOSCAPUJPXDMK-RMFUMNGISA-N 439.533 4.975 0 1 IJAF COCCNc1ncc(-c2ncc(-c3cc(OC)ccc3OC)s2)c(-c2ccco2)n1 82166302 VBDLURCCPIZKKS-UHFFFAOYSA-N 438.509 4.603 0 1 IJAF Cc1c(C2=C[C@H](c3ccc(Cl)cc3Cl)NC(=S)N2)nnn1Cc1ccccc1 95576544 IHNUKOUYKWQVLK-QGZVFWFLSA-N 430.364 4.502 0 1 IJAF C[C@H]1ON(c2ccccc2)[C@@H](c2ccccc2)[C@@H]1C(=O)N1C(=O)OC[C@@H]1c1ccccc1 95783929 JEPNALHMMWKMAV-WJXFIBLPSA-N 428.488 4.904 0 1 IJAF O=c1ncn(Cc2ccc(F)cc2F)c2ccc(Oc3ncccc3C(F)(F)F)cc12 95920688 SWXDHFLZCMRYEP-UHFFFAOYSA-N 433.336 4.929 0 1 IJAF in-vitro CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4N3CCOC3=O)no2)cc1C#N 117411552 HBYQXRMJUJILDD-FQEVSTJZSA-N 430.464 4.502 0 1 IJAF Cc1nc(N[C@H](C)c2cncc(-c3cnc(N)nc3)c2)cc(-c2ccc(Cl)c(F)c2)n1 205827266 DPBYWAMRXKFIHY-GFCCVEGCSA-N 435.894 4.852 0 1 IJAF COc1ccc(CCC(=O)c2c(O)cc(O)c3c2O[C@H](c2ccc(O)cc2)[C@H](C)C3)cc1 238787153 QNDNQAHSULOFQP-BZQUYTCOSA-N 434.488 4.940 0 1 IJAF N[C@H]1CC[C@H](Nc2ncc(Cl)c(-c3cccc(NCc4cccc(F)c4)n3)n2)CC1 261186673 XPTJKPHMJXGTMG-QAQDUYKDSA-N 426.927 4.625 0 1 IJAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)CC[C@H]3C(C)(C)OC(=O)CC[C@]3(C)[C@H]1C2 299836921 IPIYDMBLPWQZGB-MZXZQTHYSA-N 428.525 4.516 0 1 IJAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(C(=O)c4ccccc4)ccc3[nH]2)cc1 586937952 HQGPMCMYZGIECY-MRXNPFEDSA-N 433.533 4.538 0 1 IJAF CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@H]2c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586988635 UGNLXPWVRQXQSX-WHIIXXIBSA-N 428.488 4.875 0 1 IJAF COc1cc(/C=C/c2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc(Cl)c1OCC(C)C 587047043 SDAFGFOGQJZKIZ-QPJJXVBHSA-N 436.917 4.677 0 1 IJAF COC(=O)c1cc(Br)c2nc(-c3cc(-c4cccc(Cl)c4)[nH]n3)[nH]c2c1 587069056 CXOZYMWUOGNWFE-UHFFFAOYSA-N 431.677 4.823 0 1 IJAF O=C(O)c1cc(C(F)(F)F)ccc1-c1nc2ccc(I)cc2[nH]1 587109727 SQLPLMIBODGRBX-UHFFFAOYSA-N 432.139 4.552 0 1 IJAF COC[C@]1(c2cccc(C(F)(F)F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587546417 JODXFJFYSKKMIV-DENIHFKCSA-N 430.378 4.915 0 1 IJAF CC(C)NC(=O)Nc1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587755363 NUMSVNLDZPRSNY-ZSEKCTLFSA-N 434.353 4.916 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(C(=O)OC(C)(C)C)[C@H](C)C2)N1 587763353 YBHCFFICIVZUHS-VFGMZZLHSA-N 427.358 4.737 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1c(O)cccc12 587836091 ZMAAIICQIQSXNQ-SFDCACGMSA-N 438.296 4.664 0 1 IJAF Cc1ccc(S(=O)(=O)N2N=C(c3cc4ccccc4oc3=O)C[C@@H]2c2ccccc2)cc1 653724647 ZFWLLVQEETXAIT-HSZRJFAPSA-N 444.512 4.641 0 1 IJAF Cc1oc(-c2cccs2)nc1[C@@H]1N[C@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962697226 FXQDWIVUOKSRGF-XJKSGUPXSA-N 426.391 4.558 0 1 IJAF CCOc1cc([C@@H]2NCCc3c(C(=O)O)cccc32)cc(Br)c1OC(C)C 963132490 QMXSZHVZVRHGSO-IBGZPJMESA-N 434.330 4.568 0 1 IJAF O=C(Nc1ccc(Oc2ncnc3n[nH]cc23)cc1)Nc1nc(-c2ccccc2)cs1 1857544589 WVZAHVMIRWYWJR-UHFFFAOYSA-N 429.465 4.913 0 1 IJAF COc1ccc(C(=O)O[C@@H]2CCC(C)=CC[C@@]3(C)[C@@H]2[C@@](O)(C(C)C)C[C@H]3OC(C)=O)cc1 2356331863 SPYODEGYWFSTDZ-XWIKPDKDSA-N 444.568 4.696 0 1 IJAF CC1=C[C@@H]2C=CC[C@H](C)C[C@H](C)C=C[C@H](O)[C@]23C(=O)N[C@H](Cc2ccc(O)cc2)[C@@H]3[C@H]1C 2356720943 OJKVESLEWZFBOU-ACFNQPHZSA-N 435.608 4.787 0 1 IJAF CC[C@H]1CCCCN1C(=O)[C@@H]1CC(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1 4799945 JIKLNGYWLDDBOL-DNVKUUNQSA-N 436.552 4.589 0 1 IJAF C[C@]1(c2ccc(Cl)cc2)c2ccccc2C(=O)N1CCCN1C(=O)c2ccccc2C1=O 6002667 UEOYGPOGBFKUCM-SANMLTNESA-N 444.918 4.746 0 1 IJAF C/C=C(\C)C(=O)N[C@@H]1C=C2CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1O 13587844 HPMZAZCMGAGHFS-SYDZCELUSA-N 442.688 4.937 0 1 IJAF N[C@H](COc1cncc(-c2ccc(Nc3ncccn3)cc2)c1)Cc1c[nH]c2ccccc12 14957532 QJSPYIXFWLURHN-NRFANRHFSA-N 436.519 4.712 0 1 IJAF COc1ccc(-n2c(SCC(=O)c3ccc(F)cc3)nc3ccsc3c2=O)cc1 20645836 YPNIIQHQPYNNMK-UHFFFAOYSA-N 426.494 4.570 0 1 IJAF S=c1sc(C23CC4CC(CC(C4)C2)C3)nn1CN1CCN(c2ccccc2)CC1 64436866 FMKCBRHGZDNFMC-UHFFFAOYSA-N 426.655 4.922 0 1 IJAF Cc1ccc(CNc2ncnc3c2nc(-c2ccc(C)o2)n3CCN2CCCCC2)cc1 82179259 XDQJAQKMTICUQI-UHFFFAOYSA-N 430.556 4.801 0 1 IJAF Clc1ccc2c(Nc3ccc4sc(NCCN5CCOCC5)nc4c3)ccnc2c1 84671865 GSLOTXQOPUEOOW-UHFFFAOYSA-N 439.972 4.986 0 1 IJAF Cc1cccc2cc([C@H](C)Nc3ncnc4n[nH]c(Cl)c34)n(-c3ccccc3)c(=O)c12 88345884 YUVLRUBUIUGEEP-AWEZNQCLSA-N 430.899 4.792 0 1 IJAF NC(=O)C[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O 95579666 DZWDWMPZRDOZSQ-NQSCKRDGSA-N 431.363 4.952 0 1 IJAF CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C 96014869 FGMDCYOFHYPQLK-BDLUGEFISA-N 430.629 4.960 0 1 IJAF COc1ccc(C[C@H]2COC[C@@H]2Cc2ccc(OC(=O)CC(C)C)c(OC)c2)cc1OC 96922514 SOYZVPHVMVMBBQ-SFTDATJTSA-N 442.552 4.712 0 1 IJAF COc1ccc(-c2nc3n(n2)[C@@H](c2cc(OC)ccc2OC)C2=C(O)CCCC2=N3)cc1 103541861 SERZTEQCJLNMGZ-QFIPXVFZSA-N 432.480 4.642 0 1 IJAF Cc1cccc(-c2ocnc2C(=O)Nc2cnn(CCn3ccc4ccc(Cl)nc43)c2)c1 201543234 FCSSRWMKKRIJJW-UHFFFAOYSA-N 446.898 4.802 0 1 IJAF Cc1cc(-c2nc3cc(CN4CCOCC4)ccc3[nH]2)ccc1-c1ccc(C(=O)O)cc1 586881811 YLCCPUOVTAFWRV-UHFFFAOYSA-N 427.504 4.736 0 1 IJAF Ic1cccc2nc(-c3ccccc3OCc3cscn3)[nH]c12 587029177 JSWKRLOWXZWBIY-UHFFFAOYSA-N 433.274 4.870 0 1 IJAF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(Br)cc2[nH]1 587113669 RTQLBPACGDYABM-KRWDZBQOSA-N 426.236 4.744 0 1 IJAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2cc(Cl)ncc2[nH]1 587222740 ZPSHJNBCVSHNIM-OAHLLOKOSA-N 444.919 4.701 0 1 IJAF O=C1c2ccc(O)cc2O[C@@](Cc2ccc(Cl)cc2)(C(=O)O)[C@@H]1c1ccc(F)cc1 587336605 YZZSNNVPMMOFND-NFBKMPQASA-N 426.827 4.610 0 1 IJAF COc1ccc(Cn2cccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587579574 UVIYURHLLXWFQL-BVAGGSTKSA-N 427.456 4.954 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(C(=O)c3ccccc3F)cn2C)N1 587726851 LLODJLCJFBMNKI-XUSGNXJCSA-N 445.307 4.920 0 1 IJAF CC1=C[C@]2(CC(=O)N1Cc1ccccc1)N[C@H](C)Cc1cc(Br)c(F)cc12 587762429 YSNNTWLUBYFEOT-JLCFBVMHSA-N 429.333 4.654 0 1 IJAF CCOC(=O)C[C@]1(Cc2cccc(C)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587799203 RBJGEKILWYLXQA-NYHFZMIOSA-N 434.349 4.822 0 1 IJAF CC[C@@]1(c2cc3ccc(O)cc3oc2=O)N[C@H](C)Cc2ccc(F)c(Br)c21 587843898 UWWONGKEDFLECZ-FIKIJFGZSA-N 432.289 4.588 0 1 IJAF COc1ccc(Cc2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)cc1OC 587925586 DEALSJHWKQPQRR-UHFFFAOYSA-N 431.208 4.832 0 1 IJAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]1(C)c1ccc2c(=O)cc[nH]c2c1 961791356 XDHNADNHAOBJOU-HHHXNRCGSA-N 445.563 4.943 0 1 IJAF Nc1ccc(C2(c3ccc(N)cc3)c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)cc1 962630795 KRJQXEKOSNMLII-NDEPHWFRSA-N 446.598 4.890 0 1 IJAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@](c3cccs3)(c3cccnc3Cl)N12 962660213 GPYUUXSJDZHTIK-BJKOFHAPSA-N 449.963 4.735 0 1 IJAF c1ccc(COc2ccc3[nH]c4c(c3c2)CCN[C@@]4(c2ccccn2)[C@@H]2CCCO2)cc1 963831546 HDCVHRHNDYIZHI-BDYUSTAISA-N 425.532 4.710 0 1 IJAF C[C@@H](O)CN1CCN(CCSC(c2cccc(Cl)c2)c2cccc(Cl)c2)CC1 1772613934 KQOYJPPZVJXGGF-QGZVFWFLSA-N 439.452 4.814 0 1 IJAF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3OC[C@@H]3CCOC3)c12 1772621134 TWSKBRHSGAZKLV-OAHLLOKOSA-N 444.532 4.595 0 1 IJAF CCC=CC(=O)O[C@H]1[C@H](OC(=O)CCCC)c2c(ccc3ccc(=O)oc23)OC1(C)C 2356427093 OCCHZOSPYLEXCT-PKTZIBPZSA-N 428.481 4.617 0 1 IJAF Cc1ccccc1CN1[C@@H](CC(C)C)COc2cc(Br)ccc2S1(=O)=O 61924291 AMEPPOBIDAHLSK-SFHVURJKSA-N 438.387 4.756 0 3 IJAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2)[C@@H]1C(=O)NCc1ccccc1OC 4155161 PCZCVHDQVMCRQK-NOZRDPDXSA-N 430.504 4.502 0 1 IJAF CC(C)(CO)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cccc2ccccc12 4208842 MKMMFPWFTLNTOG-GMAHTHKFSA-N 436.939 4.720 0 1 IJAF CC(C)C(=O)NC[C@@H]1CCC2(CCN(Cc3ccc(-c4ccccc4Cl)o3)CC2)O1 12022519 SNGXKDJEOBGZJY-SFHVURJKSA-N 430.976 4.886 0 1 IJAF C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1CCCCC1)C(=O)NCCc1ccccc1 13825463 PLQLDQSOTBCZMX-HHHXNRCGSA-N 447.579 4.887 0 1 IJAF CC(C)CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@H]1O[C@@H]1CCCCO1 27315701 ZZZUFYFKMIQMJZ-PTUXOGIPSA-N 430.497 4.506 0 1 IJAF Cc1oc(-c2cc3ccccc3o2)nc1COc1ccc(CCC[C@H]2OC(=O)NC2=O)cc1 29323311 BMPQBDULQQBXAI-OAQYLSRUSA-N 446.459 4.933 0 1 IJAF CC(C)N1CCN(C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)CC1 49089013 CTTPLPSKYRIAEA-UHFFFAOYSA-N 434.462 4.516 0 1 IJAF O=C(Nc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c2oc3ccncc3c12 72266309 IXQHNBONEVULTL-UHFFFAOYSA-N 440.189 4.775 0 1 IJAF investigational CCC[C@H](Oc1cnn(-c2cccc(CC)c2)c1)c1ccc(C(=O)NCCC(=O)O)cc1 73240589 BOVGXLSWVBPQFZ-QHCPKHFHSA-N 435.524 4.559 0 1 IJAF N[C@@H](CCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1)C(=O)O 82150281 MLIPKGLXHUBXKK-IBGZPJMESA-N 447.535 4.922 0 1 IJAF CC(=O)N1[C@@H]2C=C(CN3CCC(Nc4ccc5cccc(Cl)c5n4)CC3)C[C@@H]1CCC2 101160413 LTLQBTWXVNYQCH-VXKWHMMOSA-N 439.003 4.864 0 1 IJAF CCOC(=O)[C@@H]1[C@H](c2ccc(C)cc2)N(c2ccccc2)O[C@@]12C(=O)Nc1ccccc12 169327979 QCYJKPQZTIAEEM-JCYRPKCISA-N 428.488 4.515 0 1 IJAF COC(C)(C)[C@@H]1CC[C@@]2(C)C[C@@H]1C1=C([C@H](CC(C)=O)OC1=O)[C@@H]2/C=C/OC(=O)C=C(C)C 195945815 CVIBPCJGWXXHLP-FUMSGXPKSA-N 444.568 4.688 0 1 IJAF Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc(CC#N)[nH]c1Cl 206748024 XHWYZLDRAZANKZ-UHFFFAOYSA-N 443.938 4.996 0 1 IJAF CC(C)n1c(/C=C/[C@@H](O)C(F)(F)[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 299825129 CPGJKPGSUAPVHS-KUIZBPSLSA-N 447.453 4.873 0 1 IJAF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@@H]1C(=O)N[C@H]1CCCC[C@H]1C1CCCCC1 299884389 SYNUTXCSNUKBNN-IPCLFXOYSA-N 432.649 4.994 0 1 IJAF CC(C)(C)OC(=O)N[C@H](Cc1nc2cc3c(cc2[nH]1)NC(=O)CC3)c1cccc(Cl)c1 587071096 JQKCPJCEHIHUSM-QGZVFWFLSA-N 440.931 4.910 0 1 IJAF CCn1ncc(-c2nn(-c3ccccc3)cc2[C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1C 587433387 XAIDNTIHUMXNHM-BCHFMIIMSA-N 440.503 4.561 0 1 IJAF Cc1ccc(C(=O)c2cc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)n(C)c2)cc1 587574749 BUYZZGWDFBNGOG-WNCULLNHSA-N 439.467 4.973 0 1 IJAF CCOC(=O)Nc1snc(C)c1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587616526 DIDQQMSNNRZGQP-JTSKRJEESA-N 440.477 4.603 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Br)cc2C(=O)O)N1 587677261 HSRYTISHVNLSKR-PWJLMRLQSA-N 443.110 4.673 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(-c3ccc(F)cc3Cl)nn2)N1 587731329 LIIDGGIAUFGPIZ-YYSFKGJASA-N 439.691 4.585 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccn2-c2ccccc2C(=O)O)N1 587758380 XBIDAFVCBGQGGK-FKIZINRSSA-N 429.289 4.701 0 1 IJAF Oc1cc(-c2ccccc2Br)c(O)n1NCc1ccccc1Br 587935415 GHKWUXAILFPLQH-UHFFFAOYSA-N 438.119 4.835 0 1 IJAF CCNC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(Oc4ccccc4)nc3)C2)cc1 1772653536 BPHRUHILNASFDW-YADARESESA-N 431.536 4.771 0 1 IJAF Cc1ccc(N(C(=O)c2c(C)noc2C)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)cc1 1857545175 NFBBHCSYYOHZQC-XMMPIXPASA-N 446.551 4.832 0 1 IJAF FC(F)(F)c1cccc(Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)c1 1857603552 IJOXFUQBPSXUIQ-UHFFFAOYSA-N 434.487 4.775 0 1 IJAF Nc1ccc(S(=O)(=O)Cc2nc3ccccc3n2Cc2ccc(Cl)c(Cl)c2)cc1 1857630187 RHWVLBPFMZOMGW-UHFFFAOYSA-N 446.359 4.948 0 1 IJAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](N)CC[C@]5(C)[C@@]4(O)CC[C@]3(C)[C@@H]1[C@H]2C 2356629170 TYTOQBWFLJGSRP-KVYRFJASSA-N 431.661 4.875 0 1 IJAF CCOc1ccc2ccccc2c1C(=O)Nc1c2c(nn1-c1ccc(F)cc1)C[S@@](=O)C2 9413361 ONKZOOWTPDTLSK-JGCGQSQUSA-N 449.507 4.578 0 1 IJAF COc1ccc(-c2scc3[nH]c([S@@](=O)Cc4ncc(C)c(OC)c4C)nc23)cc1 13448903 FKGWLMFXZDTKAN-GDLZYMKVSA-N 427.551 4.628 0 1 IJAF CN1CCC[C@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc12 13607581 YUOITHDJQWZYHP-KRWDZBQOSA-N 437.487 4.624 0 1 IJAF Cc1ccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)cc1Cl 27736346 NWGCCBKWIHXOMI-UHFFFAOYSA-N 427.976 4.514 0 1 IJAF Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(Cc3ccccc3)cc2)o1 28571785 YISGFDLHKCIHAA-UHFFFAOYSA-N 437.507 4.812 0 1 IJAF CCS(=O)(=O)c1ccc(-c2ccc3c(Nc4ccccc4)c(C(N)=O)cnc3c2)cc1 28960635 RWPAHQFWNOGVJI-UHFFFAOYSA-N 431.517 4.538 0 1 IJAF COc1ccccc1-c1cn2c(-c3ccc(C(F)(F)F)c(F)c3)c(CN)c(C)nc2n1 64503785 VUEZMYBXEYQCHC-UHFFFAOYSA-N 430.405 4.997 0 1 IJAF CCCCc1ccc(-c2csc(N[C@H](CCSC)C(=O)NC[C@H]3CCCO3)n2)cc1 82194498 WVDNZAFNOPZBRC-WOJBJXKFSA-N 447.670 4.982 0 1 IJAF COc1ccc(-n2cc3nc(-c4ccccc4)nc(NC(=O)Cc4ccccc4)c3n2)cc1 95582339 YPPVOAWJYBDVEG-UHFFFAOYSA-N 435.487 4.672 0 1 IJAF O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1)c1ccc(Cl)cc1O 96932398 QBKIWIGIOXZEFM-IBGZPJMESA-N 429.303 4.679 0 1 IJAF Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NCc2cc(C(C)C)no2)cn1 143513407 UFLGFAJSQNVAES-UHFFFAOYSA-N 432.480 4.665 0 1 IJAF COc1cccc(CC(=O)O)c1-c1ccc(F)c2c1CN(C(=O)OCc1ccccc1)CC2 144056504 VBVOKCVUAZBZHI-UHFFFAOYSA-N 449.478 4.823 0 1 IJAF Fc1ccc(CNc2cccc(-c3cc(N[C@H]4CCCNC4)ncc3Cl)n2)cc1F 169703698 DSNZYMMKLFJCSP-HNNXBMFYSA-N 429.902 4.851 0 1 IJAF O=C(O)c1ccc2nc(-c3ccc4c(c3)OC(F)(F)O4)c(N3CCCCCC3)nc2c1 205435637 PJBHZDPZHSAROR-UHFFFAOYSA-N 427.407 4.697 0 1 IJAF CN(Cc1nc2ccc(SC(F)(F)F)cc2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 586929020 PGGIKCKHUAENTK-UHFFFAOYSA-N 435.880 4.649 0 1 IJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(CNc3ccccc3Cl)[nH]c2c1 587062266 PRSNWBOREXWCEJ-UHFFFAOYSA-N 442.928 4.638 0 1 IJAF COC(=O)c1cc2nc(-c3ccc(OC)nc3Cl)[nH]c2c(F)c1Nc1ccccc1 587083692 GOHXNCMNYPRZDQ-UHFFFAOYSA-N 426.835 4.956 0 1 IJAF CC(C)(C)OC(=O)N[C@@H]1CC[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587335788 MGCRTJHKRJYSLJ-MYRUOYEDSA-N 427.472 4.706 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCCN3CCCCC3)c(OC)c1)CC2=O 587474749 JICVBCIGWNHIAR-XMMPIXPASA-N 439.552 4.925 0 1 IJAF O=C1C[C@H](c2cn(CC(=O)N3CCCC3)c3ccccc23)Oc2c1ccc1c2CCCC1 587515860 WMAFENTUPINKMX-RUZDIDTESA-N 428.532 4.849 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(Br)cc2c1OCC2 587538389 AIWIPPMQVHSEDR-PGRDOPGGSA-N 439.261 4.793 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]c2ncc(Br)cc12 587546533 OPANGUAMNSAJAM-PXNSSMCTSA-N 437.249 4.734 0 1 IJAF C[C@H](C(=O)O)n1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587574875 CLHSQSQBRGTIQT-QIAKTKIMSA-N 429.428 4.695 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCNc3ccc(Br)cc32)N1 587682869 MAAMOMLWQOAEFA-XTZNXHDOSA-N 440.154 4.944 0 1 IJAF Cc1nn(C)c(C)c1[C@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587760109 XHFFDXADTSECOP-DMZKTXOQSA-N 428.349 4.765 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(OCCCC(=O)O)cc2)N1 587792999 MNOIWARJHFZHSS-ZSEKCTLFSA-N 436.321 4.630 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H](C)Oc1ccc(C(C)=O)cc1 587862366 LTENWAKJWDAQDJ-AWEZNQCLSA-N 432.398 4.888 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nc(C)nc2sc3c(c12)CCC3 587869586 MXNQDWQZKOHQTH-UHFFFAOYSA-N 431.443 4.764 0 1 IJAF c1ccc(-c2nc(Nc3ccc(-c4nc5ccccc5[nH]4)cc3)nc(N3CCOCC3)n2)cc1 653827932 PWMMZOGAWPJKEC-UHFFFAOYSA-N 449.518 4.662 0 1 IJAF COc1cc2c(cc1OC)[C@@](C[C@@H]1CCC[C@H]1C(=O)O)(c1cccc(F)c1)N(C)[C@@H](C)C2 962557591 AGJZQHNSCFVFQQ-QAOFYBPCSA-N 441.543 4.854 0 1 IJAF CCc1ccccc1[C@]1([C@@H]2CCC[C@H]2C(=O)O)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962559105 BIEFXPDMVJDBHP-ZTTZPIBDSA-N 437.580 4.887 0 1 IJAF CCCn1cc([C@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(C2CC2)n1 963189977 XSQQAEKNMSBDEG-RDTXWAMCSA-N 427.854 4.531 0 1 IJAF O=C(CCc1ccccc1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccccc1F 1857548297 MIQIJDUGWCCQBF-XMMPIXPASA-N 429.495 4.606 0 1 IJAF Cc1nc2ccc(-c3ccc(O)nc3)cc2c(=N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)[nH]1 1857598644 UDKBSYYFIHJKGL-GFCCVEGCSA-N 439.441 4.902 0 1 IJAF CC1(C)O[C@@]2([C@@H]3CC[C@H](Cc4ccccc4)[C@@H](Cc4ccc(=N)[nH]c4)C3)CC[C@H]1[C@@H](N)C2 2356297620 WTGCQEAVENNNEM-ZVYUPBGZSA-N 433.640 4.987 0 1 IJAF C[C@H](CO)CCC(=O)[C@H](C)[C@@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356343927 WUCJZZPXANOCFR-UCTJPDRPSA-N 432.645 4.799 0 1 IJAF CCNC1=N[C@@H](c2ccc(F)cc2)C(C(=O)OC)=C(C)N1Cc1ccccc1C(F)(F)F 199430916 XKKUOESDMONLGH-FQEVSTJZSA-N 449.448 4.814 0 3 IJAF COC(=O)[C@H]1[C@H]2[C@@H]3[C@H](c4cccs4)Nc4ccccc4[C@@H]3N(C(=O)OC(C)(C)C)[C@@H]12 206035753 HZZSKXVKQGULKV-XVMXLUHGSA-N 426.538 4.611 0 3 IJAF CN(C)c1ccc([C@H]2CC(c3c(O)n(C)c4ccccc4c3=O)=NN2c2ccccc2)cc1 3846602 PZEGLQAKBHTIRI-XMMPIXPASA-N 438.531 4.666 0 1 IJAF biogenic COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@H](NC(C)C)C[C@@H](c3ccc(F)cc3)N12 12603044 XZHYNTRQAADRHP-JMBSJVKXSA-N 435.543 4.650 0 1 IJAF biogenic CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@H]1c1c(C)noc1CCc1ccccc1 26836868 CRLMTSNPZQVYBD-COUQNMRISA-N 438.524 4.970 0 1 IJAF O=S(=O)(CC(F)(F)F)N(Cc1cccnc1)c1cccc(OC2CCCCC2)c1 26839026 NLJIBRZHMWGSMN-UHFFFAOYSA-N 428.476 4.692 0 1 IJAF COC(=O)c1cccc([C@H]2C(C(=O)O)=C(C)N=C(C)/C2=C(/O)OC/C=C/c2ccccc2)c1 28568238 KFRMNXBDRQMDJK-KJVRPFCHSA-N 447.487 4.890 0 1 IJAF CC(C)(CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1)CNc1cc(=O)c2ccccc2[nH]1 45202257 OCOLRXGDGBSPPX-FMIVXFBMSA-N 443.469 4.815 0 1 IJAF COc1nc(Nc2c(C)cc(C)cc2C)nc(NC2CCN(Cc3ccccc3)CC2)n1 73296441 SVLPKKKLGPYXHD-UHFFFAOYSA-N 432.572 4.626 0 1 IJAF O=C(NCc1ccc2c(c1)OCO2)c1cnc(NC2CCCCC2)nc1-c1ccc(F)cc1 82139709 ABOCYJXWNFICAJ-UHFFFAOYSA-N 448.498 4.686 0 1 IJAF C[C@@H](CNc1ncnc2c1nc(-c1cccnc1)n2CCc1ccccn1)c1ccccc1 82188113 ZNSMGXJBPFNWOX-IBGZPJMESA-N 435.535 4.742 0 1 IJAF O=c1c(NCC2CCCCC2)c2n(c(=O)n1CC1CCCCC1)[C@@H](c1ccccc1)CN2 82209475 IMYFNUIWGNPYAH-JOCHJYFZSA-N 436.600 4.597 0 1 IJAF CN(CCCCc1ccccc1)C(=O)n1nnc(Cc2ccc(-c3ccccc3)cc2)n1 96258198 JXXDFUDJQSZDRW-UHFFFAOYSA-N 425.536 4.854 0 1 IJAF CCOC(=O)c1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1 96269554 YTKOBAQQHKWHKR-UHFFFAOYSA-N 438.531 4.800 0 1 IJAF O=C(Nc1ccc(C(F)(F)F)cc1)N1[C@@H]2CNC[C@H]1[C@@H]2c1ccc(-c2ccncc2)cc1 100106407 ISGWTRYTPCQSFL-KOUNCHBCSA-N 438.453 4.739 0 1 IJAF COc1ccc(Cl)cc1NC(=O)N1CCN(c2ncccc2C(F)(F)F)C[C@H]1C 169348413 OZDUZNWBQHEMEU-GFCCVEGCSA-N 428.842 4.505 0 1 IJAF C/C=C/C(=O)N1CC[C@@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2[C@H](C)[C@@H]3[C@H]1C5 253633872 KJMQEBCKECVPBU-FHDVTZIKSA-N 426.516 4.711 0 1 IJAF CC(C)OC(=O)C1(c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)CC(F)(F)C1 587129996 BUAWNPMCHVOLRV-UHFFFAOYSA-N 441.194 4.963 0 1 IJAF COC(=O)c1cc([C@@]2(c3ccc(Cl)cc3Cl)CC(=O)c3cc(C)cc(N)c3O2)c[nH]1 587377617 XEXNQKUPNVLYRW-JOCHJYFZSA-N 445.302 4.908 0 1 IJAF COc1cc(Br)cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587540081 KGFCJBXUVPHWFX-WIYYLYMNSA-N 427.250 4.866 0 1 IJAF O=C(O)c1ccc(-n2cccc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587576318 IQTBSQGAVAYBIB-XUZZJYLKSA-N 427.412 4.584 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CCc1ccccc1)[C@H]1CCCNC1 587591995 FSKXQSDXDUIGQT-PPNCUWOSSA-N 429.516 4.725 0 1 IJAF CCS(=O)(=O)c1ccc(Cl)cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610835 YEXXPLIPPABQIA-DENIHFKCSA-N 444.892 4.542 0 1 IJAF CCOC(=O)c1ccc(NC(=O)c2c(C)[nH]c3c2c(Br)cc2n[nH]cc23)cc1 587622422 AYZVVQYSNQBBTO-UHFFFAOYSA-N 441.285 4.544 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](C(=O)c2ccccc2Br)N1 587679649 RHWRMTANICMEQP-XXFAHNHDSA-N 427.111 4.809 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C(=O)c2ccc(Br)cc2)N1 587679988 NFVWZFMSLMJZPD-JDNHERCYSA-N 427.111 4.809 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc[nH]2)(c2cc(Cl)ccc2N)N1 587693610 DZSABOUEUCYXCM-BIBXISHDSA-N 434.740 4.978 0 1 IJAF CNC[C@@H](Cc1ccccc1)N1CCN(CCC(c2ccccc2)c2ccccc2)CC1 653918540 RPVLEBAPPNTKNR-MUUNZHRXSA-N 427.636 4.657 0 1 IJAF Cn1cccc1CN1CCc2sccc2[C@]12CCC[C@H](N1C(=O)c3ccccc3C1=O)C2 962398947 OLCASUODOOBVNT-HFJWLAOPSA-N 445.588 4.579 0 1 IJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cc3ccc(C)cc3nc2N2CCOCC2)N1 962949250 LBSJTNNELIHWIH-BCHFMIIMSA-N 426.564 4.875 0 1 IJAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2cc(-c3ccc(F)nc3)ccc2F)N1 962957398 BQPTYUGVZAEKME-OXJNMPFZSA-N 436.792 4.647 0 1 IJAF COc1cccc2cc3c(nc12)[C@@](CCC(=O)O)(c1ccccc1C(F)(F)F)NCC3 963057895 PHPVJEFQZNKDNR-JOCHJYFZSA-N 430.426 4.516 0 1 IJAF C[C@H]1CC[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@@]32C)OC1=O 2356652470 FEFDJOBEOGWDAH-XNSVWOTQSA-N 432.645 4.955 0 1 IJAF CC(C)=CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C 2356822402 FVCUGFUDQJFILW-UAFFIUDWSA-N 432.645 4.653 0 1 IJAF COc1ccc(N2CC=C(c3cccc(Cl)c3)C2=O)cc1OCCN1CCCCC1 3819079 JRYQEJUKNHQEBY-UHFFFAOYSA-N 426.944 4.644 0 1 IJAF O=C(CCCN1CCC(OC(=O)[C@](O)(c2ccccc2)C2CCCC2)CC1)c1ccccc1 5941825 ZSCNBQKDQRJBRQ-NDEPHWFRSA-N 449.591 4.735 0 1 IJAF CCC[C@H](C[C@@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)c1ccccc1 26991426 IXSFPMUUKFLAKU-USFKIDMSSA-N 428.569 4.645 0 1 IJAF Clc1ccc(N2N=C(CNN3CCOCC3)C[C@@H]2c2ccc(Cl)s2)c(Cl)c1 28866999 SUENHMFHSNQETE-MRXNPFEDSA-N 445.803 4.853 0 1 IJAF O=C(N[C@H]1CCN(c2ccnc(Nc3ccc(F)cc3)n2)C1)c1cc2ccccc2s1 45194899 NUKNWSXGJOHHFS-SFHVURJKSA-N 433.512 4.583 0 1 IJAF COc1ccc2cc3[n+](cc2c1NCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2 73196013 CQZHFCBDTXVFQL-UHFFFAOYSA-O 441.507 4.579 0 1 IJAF O=C(O)CCN1CCC2(CC1)COc1cc(OCc3c(Cl)cccc3Cl)ccc12 113582416 LWJIPYRSNAYBNK-UHFFFAOYSA-N 436.335 4.773 0 1 IJAF Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc(OCC(=O)N(C)C)cc3)cc12 114712335 NDOFPTWORBCPKG-UHFFFAOYSA-N 440.569 4.631 0 1 IJAF O=C(c1ccccc1-c1ccc(F)cc1)N1C[C@@H]2CN(c3cnc4ccccc4n3)C[C@H]2C1 116822025 ACYFNSJZZLHDLT-PMACEKPBSA-N 438.506 4.644 0 1 IJAF COc1cnc2ccc(C(F)(F)c3nnc4c(F)cc(-c5cc(C)no5)cn34)cc2c1 144528705 WTKKFHIXNHMTGS-UHFFFAOYSA-N 425.370 4.529 0 1 IJAF O=C(O)C1=Cc2ccccc2O[C@]1(OCc1cc(-c2ccc(F)cc2)no1)C(F)(F)F 169309665 HWZKJKCWOUFXCY-FQEVSTJZSA-N 435.329 4.817 0 1 IJAF COc1cc(/C=C/C(=O)Nc2cc(OC)c(OC)c(OC)c2)ccc1OCc1ccccc1 169310433 SSFWKPVULLKYOH-ACCUITESSA-N 449.503 4.952 0 1 IJAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cnc4ccsc4c3)c2)c2cncnc21 169707944 FMXHYZPEWPFNOD-UHFFFAOYSA-N 442.504 4.500 0 1 IJAF O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3ncc(-c4ccccc4)[nH]3)ccnc2N1 207802446 GIJSEDOWRMNDKK-HJOGWXRNSA-N 436.471 4.791 0 1 IJAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@H]2C2CCCCC2)N(C(=O)c2ccco2)C1 299875349 CULMKUOQYZPXRD-KAOXLYBCSA-N 444.616 4.935 0 1 IJAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(OC(C)C)cc2[nH]1 586939197 YWZBSOUHMQYXMO-IBGZPJMESA-N 447.626 4.740 0 1 IJAF Cc1ccnc2[nH]c(C[C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)nc12 586995305 FLLUAEXZSPLINP-MRXNPFEDSA-N 445.361 4.707 0 1 IJAF Cc1cc(F)c2[nH]c([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)nc2c1 587107929 NLVBWYCSCFBJOG-OAHLLOKOSA-N 427.423 4.555 0 1 IJAF CC(=O)NC1(c2nc3c(Br)ccc(Br)c3[nH]2)CCC(C)CC1 587233728 BIPLLZVZUPDADW-UHFFFAOYSA-N 429.156 4.629 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1ccc(OC(=O)c4ccccc4F)c(OC)c1)[C@@H](C2)C3=O 587428114 WRSCWERZBFBRKT-BXKMTCNYSA-N 434.419 4.551 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(c1ccc(S(C)(=O)=O)cc1)CC2=O 587488339 PXADRBCLZRMPME-VWLOTQADSA-N 436.529 4.657 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OC)c(CN3CCSCC3)c1)CC2=O 587496709 SQCKOMJEMIZYIV-QHCPKHFHSA-N 427.566 4.609 0 1 IJAF O=C1C[C@H](c2cccc3c(I)n[nH]c23)Oc2c1ccc1c2CCCC1 587502912 GIBJOMDOUOOXKQ-QGZVFWFLSA-N 444.272 4.753 0 1 IJAF C[C@]1(c2ccc(SCC(=O)O)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587557625 NZNAJZLONXXHRS-NZQKXSOJSA-N 440.448 4.585 0 1 IJAF CC(=O)n1cc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(C)cnc21 587574459 AZTYMDYLSOVHGH-PXDATVDWSA-N 428.444 4.587 0 1 IJAF COCCOCCCc1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587597194 QAUWESRRXDLHBP-ZEQKJWHPSA-N 434.488 4.691 0 1 IJAF CCOc1ccc(-c2nn(C(=O)c3cc(C)oc3C)c(=O)c3ccccc23)cc1OCC 587672347 UOCZJWJWHHKBTQ-UHFFFAOYSA-N 432.476 4.759 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](Cc2ccncn2)(c2ccc(F)cc2)N1 587733428 LJBMGWHEZQKMLF-ZSEKCTLFSA-N 430.296 4.538 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C2)N1 587773777 KYQMVFBAEKCKAH-DNFSTRJWSA-N 439.369 4.595 0 1 IJAF CCOc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1COC(C)=O 587802080 PPBNPKAENQPQOF-XUSGNXJCSA-N 436.321 4.674 0 1 IJAF CCOc1cc(C=O)c(OCC)n1-c1ccc(F)c(C(=O)OCc2ccccc2)c1F 587944012 VXBBADLMLZQMQR-UHFFFAOYSA-N 429.419 4.722 0 1 IJAF Ic1cnc2[nH]c(Cc3ccccc3Oc3ccccc3)nc2c1 587949655 JYMBDIGLOBEJOG-UHFFFAOYSA-N 427.245 4.946 0 1 IJAF COc1cc(CNC(=O)OC(C)(C)C)ccc1[C@@H]1c2ccc(F)cc2C[C@@H]2CCCN21 963106137 QUTWKUKAGBWMEU-CVDCTZTESA-N 426.532 4.969 0 1 IJAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@](Cc2ccccc2Cl)([C@@H]2CCCS2)N1 963216959 ATFYVDDWIVNMFJ-WPFOTENUSA-N 438.980 4.821 0 1 IJAF Cc1cc2nc(C(=O)NCCO)cc(-c3ccccc3Cl)c2c(C)c1-c1ccncc1 1857769409 CLAJGYWUBLDEJB-UHFFFAOYSA-N 431.923 4.956 0 1 IJAF CC(C)(O)[C@H]1C[C@H](O)[C@](C)([C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 2356861356 UHZACQSZGHKJGJ-RTJCNFHQSA-N 432.645 4.606 0 1 IJAF OCc1cccc(-c2cnc3c(Nc4cccc(OC(F)(F)C(F)F)c4)nccn23)c1 61898695 INAHSDGLPCXZPB-UHFFFAOYSA-N 432.377 4.869 0 3 IJAF CCOC(=O)c1c(-c2ccccc2)c(-c2ccccc2)n(CC[C@@H]2C[C@@H](O)CC(=O)O2)c1C 13861017 FOOCNRPUEZUTPF-FGZHOGPDSA-N 447.531 4.764 0 1 IJAF C[C@H](C(=O)NCCc1ccccc1)[C@H]1Sc2ccccc2N(Cc2ccccc2F)C1=O 20237420 FCZKENHPQFDNAN-MHECFPHRSA-N 448.563 4.828 0 1 IJAF COc1cccc2c1CC[C@H](N1CCCC1)[C@H]2N(C)C(=O)Cc1ccc(C(F)(F)F)cc1 27845088 HNQYHJLCZBKHRM-URXFXBBRSA-N 446.513 4.867 0 1 IJAF O=C(NC(=S)Nc1nc(Cl)cc(Cl)n1)c1ccc(-c2ccccc2Cl)o1 28566169 UMZFIMIOFCMJTC-UHFFFAOYSA-N 427.700 4.824 0 1 IJAF COc1cccc(CNC(=O)c2cnc(Nc3cccc(Cl)c3)nc2C(F)(F)F)c1 28645310 AKRADNLOOALELB-UHFFFAOYSA-N 436.821 4.831 0 1 IJAF C[C@@H]1C[C@@H](N(C(=O)CC(=O)O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1 49785556 OHZMOPGOBJMVSY-WZONZLPQSA-N 428.488 4.675 0 1 IJAF CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C 70454462 NYMHFYDQBMRBMB-IUMXJWHTSA-N 446.672 4.611 0 1 IJAF in-vitro CN(c1cc2ncc(=O)[nH]c2cc1Nc1nc(-c2cccnc2)cs1)C1CCCCC1 72108577 NFSPXLXEDOUQIX-UHFFFAOYSA-N 432.553 4.954 0 1 IJAF Cc1ccc(-c2nc(C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC3CCCCC3)co2)cc1 82068970 RYNTTXWDDVSTRV-QHCPKHFHSA-N 445.563 4.688 0 1 IJAF COc1ccc(CCNc2nc(NCc3ccccc3)c3cc(OC)c(OC)cc3n2)cc1 82126417 YMKOVUSNIPOURG-UHFFFAOYSA-N 444.535 4.922 0 1 IJAF CCCc1nc2c(NCc3cccc(C(F)(F)F)c3)ncnc2n1CCN1CCCCC1 82179013 BHTHUFIAIMOJLJ-UHFFFAOYSA-N 446.521 4.896 0 1 IJAF Cc1ccc2c(c1)C[C@H]1CN(Cc3csc(N)c3C(=O)c3ccc(Cl)cc3)CCN21 96914665 ZAIRAMNWUYUAGT-FQEVSTJZSA-N 437.996 4.770 0 1 IJAF Cc1cc(C)cc(-n2c(SCC(=O)N3CCCCC3)nc3c4ccccc4nc-3c2O)c1 100705861 MGGUXVUQDKVWCF-UHFFFAOYSA-N 446.576 4.952 0 1 IJAF Cc1ccc([C@H](C(=O)NC(C)C)N(C(=O)c2nnsc2C)c2ccc(C)c(F)c2)cc1 103220589 FAYNNYMXZCOYAL-OAQYLSRUSA-N 440.544 4.515 0 1 IJAF CC[C@H](C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)[C@H](C)CC 135830689 CAVRWRXTYNDIPD-OCYQJKLISA-N 430.497 4.552 0 1 IJAF Cn1c(=O)ccc2c(NC(=O)N[C@@H]3CC(C)(C)Oc4c3ccc(F)c4Cl)cccc21 145754921 KMQJRKGVUFYEAW-MRXNPFEDSA-N 429.879 4.755 0 1 IJAF Cc1cc(N2CCc3nc(-c4c(C)cccc4C)nc(N4CCCC(C)(C)C4)c3C2)n(C)n1 146925007 MDDPAAWKBVOSME-UHFFFAOYSA-N 444.627 4.991 0 1 IJAF O=C(Nc1ccc(Br)cc1)c1ccc(-n2c(O)c3c(c2O)CC=CC3)cc1 169689209 JEJOCHWKPCQGPZ-UHFFFAOYSA-N 425.282 4.558 0 1 IJAF COc1ccccc1[C@@H]1[C@H](C(=O)CC(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169694976 XCMNERNWDVDWIX-XZOQPEGZSA-N 446.503 4.629 0 1 IJAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@H]1CCCN1C(=O)Nc1ccccc1 205482381 KGHIJJAPMIIGBD-CIXCFARBSA-N 447.579 4.530 0 1 IJAF CC(C)[C@@H](C)/C=C\[C@@H](C)[C@H]1CC[C@@]2(O)C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 255196710 ARFRYDAESWEWTO-JHKONXIWSA-N 446.672 4.611 0 1 IJAF C[C@H](CO)CCC(=O)[C@H](C)[C@@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 255211830 GDKGOXUWEBGZBY-IKQJDGEXSA-N 430.629 4.719 0 1 IJAF CCS(=O)(=O)c1ccc2nc(-c3ccc(-c4cc(C(=O)O)ccc4F)cc3F)[nH]c2c1 587138367 GHRRNKVXLCIUJI-UHFFFAOYSA-N 442.443 4.667 0 1 IJAF CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1C[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336158 JHMZKAIFDUOTIJ-ZODQNTDRSA-N 439.483 4.658 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc(Br)c(O)c(Br)c1)O2 587377519 NCQJJXPDROTQHV-KRWDZBQOSA-N 441.119 4.688 0 1 IJAF CCCc1c(O)ccc2c1O[C@](CSc1nncs1)(c1ccc(F)cc1)CC2=O 587466223 JNVLCHBAODAGJS-OAQYLSRUSA-N 430.526 4.988 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(F)ccc(C2OCCO2)c1Cl 587558302 WINVUIUCHADMFV-XMSQKQJNSA-N 442.826 4.933 0 1 IJAF COC(=O)c1ccccc1-n1cccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587578374 QMRNOPHZESVJNG-DHLKQENFSA-N 441.439 4.672 0 1 IJAF CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1[C@@]1(C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587585673 FUFBFXCWSJOMFY-NFPANJHRSA-N 437.492 4.512 0 1 IJAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1ncc(Br)nc1Cl 587654193 PPDFAOMHFVAIKZ-UHFFFAOYSA-N 449.642 4.537 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1nnc(-c2ccccc2)o1 587864796 PUTBLYBIADEMDK-UHFFFAOYSA-N 428.370 4.706 0 1 IJAF CC[C@H]1Cc2ccccc2[C@]12c1cc(C(C)=O)ccc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 962623112 KPYCEGBPGWYLPW-XAXKJMDRSA-N 449.547 4.962 0 1 IJAF COc1cc(-c2ccc([C@@H]3N[C@H](C(=O)C(F)(F)F)Cc4ccccc43)cc2)ccc1C=O 962730146 LXMLDEVRENFGOU-GMAHTHKFSA-N 439.433 4.910 0 1 IJAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@H](c2ccccc2Oc2cnccn2)N1 963188199 VXGGRYMIZMNPRU-QFBILLFUSA-N 449.816 4.629 0 1 IJAF CN1CCc2c(Br)cccc2[C@@]12C[C@@H](OCc1ccc(CN)cc1)C21CCC1 963288491 CBIJFSQDRWZTRK-ISKFKSNPSA-N 441.413 4.750 0 1 IJAF CC[C@]1(c2ccc(OC)nc2)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963841034 FVWLWFKXOMLWJS-CLOONOSVSA-N 440.540 4.689 0 1 IJAF CCCCCn1ncc2c1CC[C@@H](N=c1nc3c(-c4ccc(F)cc4C)cccn3[nH]1)C2 1857636907 FWUMZYLQQFMPHQ-HXUWFJFHSA-N 432.547 4.622 0 1 IJAF Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1ccnc(NN2CCN(C)CC2)n1 1857640854 XJPAFRZQHAXXIT-UHFFFAOYSA-N 442.592 4.817 0 1 IJAF CC[C@@H]1C=CC(=O)O[C@@H]1[C@H](C)C[C@H](C)[C@H](O)C[C@H](O)C=CC=Cc1cccc(O)c1Cl 2356570622 PYYRNYVESSAKJY-DCXUSGRJSA-N 448.987 4.897 0 1 IJAF COc1c(C(=N)NC(C)C)cccc1-c1cc(-c2cccc(C(=N)NC(C)C)c2OC)on1 28644398 WDHGPQJWHZGPBN-UHFFFAOYSA-N 449.555 4.673 0 1 IJAF CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(Cl)c(Cl)c1 29129204 ANDYBNKRXGVQGP-UHFFFAOYSA-N 448.394 4.815 0 1 IJAF COC[C@H](Cc1ccccc1)NC(=O)c1cnc2c(-c3ccc(C(C)C)cc3)cnn2c1C 40950491 CKMVPHVWDXGMBF-QHCPKHFHSA-N 442.563 4.816 0 1 IJAF CCCCc1cc2c(cc1CCCC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2 49784698 UNLNIGPGPUPLDO-SANMLTNESA-N 448.607 4.709 0 1 IJAF CC1CCN(c2ncc(C(=O)NCc3ccccc3C(F)(F)F)c(-c3ccco3)n2)CC1 82216466 YKOIPMAQCSMJIG-UHFFFAOYSA-N 444.457 4.922 0 1 IJAF Clc1cn(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c12 84614442 KIUVANHMCMVTAT-UHFFFAOYSA-N 439.972 4.633 0 1 IJAF COc1c(CC=C(C)C)c2c(c3c1C(=O)[C@@H](c1ccc(O)cc1)C(=O)O3)C=CC(C)(C)O2 95915072 GMFJNTZLGYTSQF-LJQANCHMSA-N 434.488 4.979 0 1 IJAF biogenic,in-vitro CCOc1c(C(=O)N[C@H]2CCCC[C@@H]2O)cc(Cc2ccc(Cl)nc2)c2ccccc12 103245339 ZQESGELAJPFMME-VXKWHMMOSA-N 438.955 4.911 0 1 IJAF Cc1nc2cccc(-c3cc4c([nH]3)[C@H](COCc3ccccc3)NC4=O)c2nc1NC1CC1 206091883 AXMJLPVTLFKSNT-QFIPXVFZSA-N 439.519 4.509 0 1 IJAF COc1cc(Nc2nc3n(n2)CCC[C@H]3c2ccc(F)cc2)ccc1-c1cnnc(C)c1 299823793 ACFIVGINFPMMJL-NRFANRHFSA-N 430.487 4.861 0 1 IJAF Nc1c(F)c(F)cc(-c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)c1F 587136049 ALJFELGLLBSZRV-UHFFFAOYSA-N 426.114 4.891 0 1 IJAF Clc1cc(I)cc(-c2nc3cc(Br)cnc3[nH]2)c1 587183238 VVKNUEAJVJHTET-UHFFFAOYSA-N 434.462 4.645 0 1 IJAF O=C(O)Cc1c(CCC(=O)c2cccs2)nc2cccc3c2c1-c1ccccc1C3=O 587207556 GQNJOKKLWGXLSJ-UHFFFAOYSA-N 427.481 4.950 0 1 IJAF COC(=O)[C@]1(C)CCc2ccccc2[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587354810 VXTXAJQNJKQTDO-YGPDHOBYSA-N 446.474 4.911 0 1 IJAF COc1cccc([C@]2(c3oc4ccccc4c3N)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587434448 VMRAHONXZPBAHN-BCHFMIIMSA-N 427.456 4.723 0 1 IJAF O=C(O)c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(Br)c1 587538011 CLKXHXKCQSIQOZ-YLJYHZDGSA-N 441.233 4.556 0 1 IJAF CCC[C@]1([C@H](C)NC(=O)OC(C)(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587580959 UHSHRICOKXKBBY-OFJJYEOVSA-N 427.497 4.806 0 1 IJAF CC(C)Oc1cccc([C@@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587595840 OVZZRDNTHJHQRP-JYFHCDHNSA-N 448.471 4.901 0 1 IJAF CC(C)(C)OC(=O)N1CCCC[C@]2(CC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587596198 RGYJLZFPSHZSJZ-NBGIEHNGSA-N 439.508 4.904 0 1 IJAF C[C@H](Oc1ccc(CC[C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1)C(=O)O 587598787 YGAUTNPAESFOMA-USUFYUJYSA-N 448.471 4.597 0 1 IJAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1Cc1cncc(Br)c1 587654291 RJTDMFQCCXDPDI-UHFFFAOYSA-N 428.236 4.548 0 1 IJAF O=C(NCc1cccc(C(F)(F)F)c1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658877 UBTGHCIVLJCNLX-UHFFFAOYSA-N 441.384 4.979 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]c3cc(Br)ncc23)N1 587681870 LNAFDJWTDLIBJK-QPFGOUBPSA-N 439.126 4.851 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Cl)cc2)(c2cncnc2)N1 587700753 MBAPAJKIBPAZSN-FKIZINRSSA-N 432.724 4.858 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(Br)ncc2F)N1 587733986 PYDVDAZNCUYZAB-ZKANADHPSA-N 432.106 4.683 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(N3CC(C)(C)C3=O)c2)N1 587763379 YEUGRXWSJMEVMK-MCMMXHMISA-N 431.349 4.759 0 1 IJAF C[C@H]1CCN(C(=O)OC(C)(C)C)CC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587771212 WBJRIIGQAXQQLG-QTCYRWPVSA-N 441.385 4.985 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H](C)Nc1nc2ccccc2s1 587864071 KLNYSYRJHRYFPB-LBPRGKRZSA-N 446.454 5.328 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3ccc(-c4ccccc4OC)cc3)nc2c1 587933545 ZRXSEEWXILWGBR-UHFFFAOYSA-N 435.549 4.936 0 1 IJAF Cc1onc([C@]2(C)NCCc3cc(-c4ccccc4)ccc32)c1C(=O)Nc1nccs1 962671661 SBBQTFFXLBNWLN-XMMPIXPASA-N 430.533 4.768 0 1 IJAF C[C@@]1(CCC(=O)c2ccc(Cl)cc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962996666 QDJXXYFMIQSQSZ-YWZLYKJASA-N 428.262 4.749 0 1 IJAF O=C(c1ccccc1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(C=Cc2ccc(Cl)cc2)c1=O 2356308157 UXJWNNAHPGEQAO-KNQAVFIVSA-N 430.935 4.932 0 1 IJAF Cc1c(Br)c(O)c2c(c1Br)[C@@H]1[C@H](C(C)C)CC[C@@]1(C)[C@@H](O)C2=O 2356375546 GUPRBKUOJAPSTB-MLSKFCDMSA-N 446.179 4.939 0 1 IJAF C[C@H](NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccsc1)c1ccc(F)cc1 4045051 RWMIKVKKGGELHD-XFEAKLGESA-N 437.540 4.922 0 1 IJAF O=C(NCCS[C@@H]1c2ccccc2COc2ccc(C(=O)O)cc21)NCc1ccccc1 27079898 RZIUGOVETKLBJB-HSZRJFAPSA-N 448.544 4.599 0 1 IJAF CN(CCOc1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1)Cc1ccccc1 66259031 MGBCOVVRZAHNAM-UHFFFAOYSA-N 440.543 4.927 0 1 IJAF CC(C)[C@H]1C/C=C/C[C@@H](C)Oc2ccccc2C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1 100088394 IUIBHAPUJAWKAG-HBMJFMMRSA-N 434.580 4.628 0 1 IJAF Cc1c(C(=O)N2C[C@@H]3CC[C@@H]2C3)sc2ncnc(NCCc3c[nH]c4ccccc34)c12 102351578 LGVCGJGGCKXUSJ-NVXWUHKLSA-N 431.565 4.760 0 1 IJAF Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(N3C(=O)OC[C@H]3C(C)C)c2)cc1 113542613 LZHFVMNPYNSOFI-DEOSSOPVSA-N 444.535 4.672 0 1 IJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)C1CN(Cc2ccccc2)C1 114098960 LMTOGLYLRLVPEX-UHFFFAOYSA-N 442.987 4.618 0 1 IJAF CCCN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2ccccc2)C1 114100098 BZPOQVDLQZKWIP-OAQYLSRUSA-N 442.987 4.762 0 1 IJAF FC(F)(F)c1c(-c2nn[nH]n2)cnn1-c1nc(-c2ccc(Cl)c(Cl)c2)cs1 115476287 QLFUMJKHAFUZMM-UHFFFAOYSA-N 432.218 4.502 0 1 IJAF CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4ccc(O)cc4)c(C)c23)C1=O 138798212 WHVDYKJZVFPZQX-UHFFFAOYSA-N 448.529 4.743 0 1 IJAF COc1ccc(N(C(=O)OC[C@H]2CC[C@H](COCC(=O)O)CC2)c2ccccc2)cc1 168809923 JXNOKAGQNHMCNO-KDURUIRLSA-N 427.497 4.878 0 1 IJAF CCOC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)N(c2ccccc2)O[C@]12C(=O)Nc1ccccc12 212032886 SQXYKQJSCXWYIS-HWBMXIPRSA-N 448.906 4.860 0 1 IJAF Ic1cccc(CNc2nc(N3CCCCC3)nc3ccccc23)c1 299835040 LMIODPPUDNLQRV-UHFFFAOYSA-N 444.320 4.837 0 1 IJAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c1 586931227 YWBGRANSKKDPTP-UHFFFAOYSA-N 447.866 4.812 0 1 IJAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(Cl)cc(F)c2[nH]1 586934932 DGWQSKKLWKDFOQ-OAHLLOKOSA-N 441.981 4.745 0 1 IJAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 586945941 OQAMFCMOJAOWLF-UHFFFAOYSA-N 445.419 4.521 0 1 IJAF COCCc1c([C@H](C)NC(=O)OC(C)(C)C)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586987864 TUOOOUBUQJSMLC-AWEZNQCLSA-N 448.519 4.926 0 1 IJAF C[C@@]1(c2cc(F)nc(N3CCCC3)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330944 GJZVOUJHUATBMP-NOZRDPDXSA-N 436.458 4.940 0 1 IJAF CN(C)/C=C/[C@]1(c2cccnc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587331206 PTRIBZUPERTOBH-SXTVDBKBSA-N 438.886 4.909 0 1 IJAF O=C1c2ccc(O)cc2O[C@](Cc2ccccn2)(c2cccnc2)[C@@H]1c1ccc(F)cc1 587340454 SVJISXJAAYCBNF-AOYPEHQESA-N 426.447 4.818 0 1 IJAF CCn1cc(-c2nn(-c3ccc(F)cc3)cc2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)c(C)n1 587384566 MNSQLDVRTNUVIT-HSZRJFAPSA-N 445.498 4.800 0 1 IJAF COc1ccc(-c2nc3c(C)cccn3c2[C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587436966 WNAYGOUVALDGCY-KBMIEXCESA-N 426.472 4.816 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1ccccc1OCCN1C[C@H](C)O[C@H](C)C1)CC2=O 587482009 YQNKZNIENKREAK-FUMQJTLXSA-N 439.552 4.539 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OCc3c(C(=O)O)noc3C)cc1)CC2=O 587486366 UBLANFHWSCZVCO-NRFANRHFSA-N 437.448 4.625 0 1 IJAF CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587575018 ZYIPVPYQFVCCTF-XWFZLUIHSA-N 427.497 4.662 0 1 IJAF COc1ccc([C@]2(C3CCOCC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587609609 OGJULRXPBLDZCE-ZEQKJWHPSA-N 432.472 4.685 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Br)cc2C(=O)O)N1 587677263 HSRYTISHVNLSKR-VPTHRUTESA-N 443.110 4.673 0 1 IJAF C[C@@H](C(=O)O)n1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587760021 WOSBVASBUAILLW-JGRMJRGVSA-N 431.305 4.812 0 1 IJAF COc1ccc([C@]2(CCCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587808954 OYDALDTXTBVTGV-ASSNKEHSSA-N 436.321 4.630 0 1 IJAF OCCCCCCNc1nccc(NCCCNc2ccnc3cc(Cl)ccc23)n1 653870675 DMICPIIRAQPQDK-UHFFFAOYSA-N 428.968 4.557 0 1 IJAF 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432.447 4.521 0 1 IJAF CC(=O)N(c1nc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cs1)c1ccc(F)cc1F 587386736 WQTYBOJSMXMGJW-LJQANCHMSA-N 429.448 4.703 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(Cc1ccc(F)cc1)C1CCOCC1 587572635 SYBWPZLNCGMXDN-BVAGGSTKSA-N 434.463 4.901 0 1 IJAF COc1ccc(OC)c(-c2n[nH]cc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587592324 GQIIRSRXLIIPGN-BWKNWUBXSA-N 444.443 4.502 0 1 IJAF Cc1ccc(Cn2cc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)ccc2=O)cc1 587594071 KTMICFKQONWHRI-IGKIAQTJSA-N 439.467 4.614 0 1 IJAF COC(=O)c1sc2ncc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2c1C 587617179 IXGFJRVWAXJJET-WIYYLYMNSA-N 447.468 4.800 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Cl)c3ccccc3n(C)c2=O)N1 587703837 HNJIYRKFAQCORA-OVWNDWIMSA-N 435.724 4.717 0 1 IJAF Cc1ccc([C@]2(c3cc(C=O)n(C)c3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587751883 BFPXXEDQKWEUBB-NPMXOYFQSA-N 441.344 4.874 0 1 IJAF CCCN1[C@H](C)Cc2ccccc2[C@@]12c1ccccc1C(=O)c1c(O)ccc(NC(C)=O)c12 963229063 MXIXBKQWKBPSJU-UULLZXFKSA-N 440.543 4.844 0 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COc1ccc2c(c1)[C@]1(N=C2N)c2cc(Br)ccc2CC12CCC(OC)CC2 204984114 AVMCKOADYOYBPS-KKOYGPPHSA-N 441.369 4.552 0 1 IJAF Cc1ncc(-c2cc(=O)n(C)cc2Cl)c(OC[C@H]2C[C@@H]2c2ccc3ccccc3n2)n1 209429053 YVIDIVOVFWEDMK-SJORKVTESA-N 432.911 4.535 0 1 IJAF C[C@@H](C(=O)Nc1ccc(C(=O)O)cc1)n1ccc(-c2cc(Cl)ccc2Cl)cc1=O 220669533 CZMAYQRSFWUMLN-LBPRGKRZSA-N 431.275 4.720 0 1 IJAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(F)cc(F)c3[nH]2)C[C@@H](C)O1 586967846 HALWRMHTAGMTPZ-CHWSQXEVSA-N 441.507 4.690 0 1 IJAF CCC[C@@H](NC(=O)c1cc2ccccc2s1)c1nc2nc(Br)c[nH]c-2n1 587034545 OQXOCRSCSKQTNC-LLVKDONJSA-N 430.331 4.553 0 1 IJAF Cc1ccc2c3c(cc(-c4ccc(S(=O)(=O)N(C)C)cc4)nc13)-c1ccccc1C2=O 587102885 RKLWIPPHNIEOMB-UHFFFAOYSA-N 428.513 4.672 0 1 IJAF COc1cc2c3c(c1)O[C@](c1ccccc1)(c1cc(Br)ccc1O)[C@@H](C2)C3=O 587417457 KSSWIQNJZHALAR-FDDCHVKYSA-N 437.289 4.855 0 1 IJAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(Br)cc1O 587538513 FHFBLEUSFFPWOW-WIYYLYMNSA-N 443.249 4.572 0 1 IJAF CC(=O)[C@]1(c2ccc(C(F)(F)F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587550382 VDIQCSMOXKRYFZ-DENIHFKCSA-N 428.362 4.857 0 1 IJAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(F)cc3F)c(=O)c3ccccc23)c(O)c1 587667431 NQLMUIRTDOHPLA-UHFFFAOYSA-N 449.457 4.582 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CC(c3ncc4c(Cl)nccn34)C2)N1 587704177 IHSIZCHDWDIXDG-GHFMQEIDSA-N 435.728 4.591 0 1 IJAF COCCOc1cccc(F)c1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587715301 CAKSMPFABKFDRM-ODXCJYRJSA-N 426.301 4.550 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2I)N1 587738258 MDOVOHNINLFHLR-JDNHERCYSA-N 446.101 4.816 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(Oc3ncccn3)c2)N1 587773851 KGACWXPRMDDLLY-ZSEKCTLFSA-N 428.305 4.968 0 1 IJAF Cc1ccc(-c2nc(-c3ccc(N(C)S(C)(=O)=O)cc3)cs2)c(Br)c1 587924026 ZPNOVVIYZQZSKV-UHFFFAOYSA-N 437.384 4.944 0 1 IJAF COc1ccc2c(c1OC)[C@](C1=C(c3ccccc3)NCC1)(C(F)(F)F)N(C)[C@H](C)C2 962627249 LBZKCCVRHJDSQU-IQMFZBJNSA-N 432.486 4.742 0 1 IJAF CN1C(=O)C[C@@H]2CN[C@H](CC3(NC(=O)OC(C)(C)C)CCCCCC3)c3cccc1c32 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1 IJAF CCOC(=O)C1=C(N)Oc2cc(N(CC)CC)ccc2[C@@H]1c1ccc(Br)cc1 66102198 PVBPBIVINMGKQI-IBGZPJMESA-N 445.357 4.553 0 1 IJAF COc1cc(Br)cc([C@H]2C3=C(COC3=O)Nc3c2ccc2ccccc32)c1O 71295248 QJLZLUDWPKBHKU-SFHVURJKSA-N 438.277 4.685 0 1 IJAF CC1(C)CN(CCc2ccccc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Br)cc1 72139439 NEUYKWPMJAZFHB-IBGZPJMESA-N 429.358 4.505 0 1 IJAF CC1CCN(c2ncc(C(=O)N3CCOCC3)c(-c3ccc(-c4ccccc4)cc3)n2)CC1 82159060 RLCSTIYBKKISQX-UHFFFAOYSA-N 442.563 4.519 0 1 IJAF O=C(CSc1nnc(-c2cc(Br)c(Br)[nH]2)o1)c1ccccc1 95577692 RVKVKBDAACRFAA-UHFFFAOYSA-N 443.120 4.565 0 1 IJAF Cc1sc([C@H]2CCCCN2C(=O)COc2ccccc2)nc1-c1cccc(C(=O)O)c1 118603612 MDIGXDJYDHFNQA-HXUWFJFHSA-N 436.533 4.949 0 1 IJAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(O[C@@H](C)CN4CCCC4)cc3)oc2c1 139423969 WPVDHZRAWPFQTO-ZWKOTPCHSA-N 446.551 4.608 0 1 IJAF COc1cc(-c2nc(Nc3cc(C(F)(F)F)ccc3F)n(C)n2)ccc1-n1cnc(C)c1 141605054 XQRTXLAOWKZRTD-UHFFFAOYSA-N 446.408 4.886 0 1 IJAF O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@@H](O4)[C@H]3c3nc4ccc(Cl)cc4[nH]3)ccnc2N1 150308268 QQVFDHSYAIQCPZ-FDFHNCONSA-N 444.878 4.930 0 1 IJAF COC(=O)[C@H](C[C@@]1(C)C[C@@H]2CC[C@@H]1C[C@@H]2C(C)(C)CCNC(=O)CCC(C)C)C(=O)O 169363405 XFCUISZFGUBJPI-GUSIKLTESA-N 437.621 4.662 0 1 IJAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3ccc(OC(F)(F)F)cc3[nH]2)cc1 587042532 LMDJQEUCTSBRNN-KRWDZBQOSA-N 437.443 4.748 0 1 IJAF CNc1cc(Cl)ccc1-c1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1 587065988 CKGMZSBHPNFWBZ-UHFFFAOYSA-N 442.928 4.734 0 1 IJAF CC[C@@H](C)n1ncc(I)c1-c1nc2cc(Cl)c(OC)cc2[nH]1 587181226 OSAYPHUWKHTIEU-MRVPVSSYSA-N 430.677 4.664 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cnn(Cc2ccccc2)c1Cl 587550441 AXRKOJSTXCZBEL-REWPJTCUSA-N 432.863 4.993 0 1 IJAF CCOC(=O)c1[nH]c2ccc(F)cc2c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568344 HQPACPWDPUOSAA-RDPSFJRHSA-N 447.418 4.892 0 1 IJAF COc1cccc(-c2ncc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn2)c1 587587840 QCYRMVDHWIMLIR-QPPBQGQZSA-N 426.428 4.561 0 1 IJAF CCOc1ccc([C@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C 587595244 KKRUTVQVXWFHKE-OZXSUGGESA-N 448.471 4.821 0 1 IJAF CCCCN(CCCC)c1ccc(-c2nn(-c3ccncn3)c(=O)c3ccccc23)c(O)c1 587661513 RVPISACXXKYJDI-UHFFFAOYSA-N 443.551 4.955 0 1 IJAF CCOc1ccc(-c2nn(C(=O)Cc3ccccc3)c(=O)c3ccccc23)cc1OCC 587671635 OGTTTZNGLMDAEJ-UHFFFAOYSA-N 428.488 4.744 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(Br)cc2N)N1 587676179 CNEXUMLWRQDVNT-VVVCHXIZSA-N 428.143 4.731 0 1 IJAF COc1ccccc1[C@@]1(CC(=O)C(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587723452 XBSKCQHJXCJIHI-PRWKNARSSA-N 442.275 4.599 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@@H]2[C@@H]3C[C@H]2N(C(=O)OC(C)(C)C)C3)N1 587771058 DZRXVUPPLOYEFG-KFGDUFFYSA-N 439.369 4.593 0 1 IJAF CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1-c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587949018 MLCJGJVEVWJHSQ-DVOMOZLQSA-N 427.936 4.655 0 1 IJAF CCOC(=O)c1c(N)sc2c1CCC[C@@]21c2ccsc2CCN1Cc1cccn1C 962396430 GXOVKLNPCHOVIV-HSZRJFAPSA-N 441.622 4.545 0 1 IJAF O=C(O)[C@H](C[C@@]1(c2ccc(Cl)cc2)c2c(F)cccc2C[C@@H]2CCCN21)n1ccnc1 963108700 PJNKYWHIINYDQE-ZCVJKFOLSA-N 439.918 4.656 0 1 IJAF O=C1C[C@H](c2ccsc2)C[C@]2(C1)N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963174194 BAVLNZRTYOFZLW-OEPMTFCVSA-N 443.874 4.751 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2c1cc(Cl)cc(I)c1 963629156 AIDRGDOWJVXQFK-XTZNXHDOSA-N 443.712 4.585 0 1 IJAF CCN1Cc2[nH]c3ccc(C(F)(F)F)cc3c(=NCc3ccc(OC)c(Cl)c3)c2C1=O 1772622367 VDANUPKSDIDCJU-UHFFFAOYSA-N 449.860 4.925 0 1 IJAF O=c1oc2ccccc2cc1-c1nnc2n1N=C(c1ccc(Cl)c(Cl)c1)CS2 1857563240 ONUZJMSWJSUNIH-UHFFFAOYSA-N 429.288 4.716 0 1 IJAF COc1ccc(N2C(=O)/C(=C\c3ccccc3)[C@]2(C(=O)NC(C)(C)C)c2ccccc2)cc1 1857634887 GHNMFTUYEDIKAT-QDLTXIOKSA-N 440.543 4.936 0 1 IJAF Cn1cc(-c2cnc(N)c(Sc3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)n2)cn1 1911576700 CRTQCKUIKYNHMG-UHFFFAOYSA-N 436.928 4.516 0 1 IJAF COc1ccc(CNC(=O)C[C@@H]2C[C@H](C(C)C)[C@@H](CNC(=O)c3ccco3)C=C2C)cc1 2356314113 HZRWGUCFRBNULU-QZNHQXDQSA-N 438.568 4.579 0 1 IJAF CN(Cc1cccc2cnccc12)C(=O)c1cc(COc2ccc(F)cc2Cl)on1 11661722 ARDJGLLFNNEBDU-UHFFFAOYSA-N 425.847 4.867 0 3 IJAF Cc1cc(C(=O)Nc2ccc(C3=NCCN3C)cc2F)n(-c2cc3ccccc3cc2F)n1 3949173 XBCIKUZXKQMGHW-UHFFFAOYSA-N 445.473 4.556 0 1 IJAF COc1ccc2c(c1)c(CCN(C)Cc1ccccc1)cn2S(=O)(=O)c1ccccc1 13553354 CMWBLLNCCOJNKD-UHFFFAOYSA-N 434.561 4.561 0 1 IJAF O=C(Nc1ccccc1NC(=O)c1cccc(F)c1)OCC1CCN(c2ccncc2)CC1 28526456 JGSZVWDPPHAZEZ-UHFFFAOYSA-N 448.498 4.938 0 1 IJAF CCCN1C[C@@H]2C(c3ccccc3)=CC[C@H]1CN2Cc1ccc(C(=O)N(CC)CC)cc1 29123633 KRPZLTFXNQAUNI-AHKZPQOWSA-N 431.624 4.921 0 1 IJAF CCCN(CCN1CCN(c2cccc3ccccc23)CC1)[C@H]1CCc2ccc(O)cc2C1 45254798 JCZBIVTZYYLWOL-SANMLTNESA-N 443.635 4.937 0 1 IJAF O=C(Nc1ccc(Cl)cc1)N1CCN([C@@H](c2ccc(Cl)cc2)c2cncnc2)CC1 72102327 DADLNOHKJYKRLL-NRFANRHFSA-N 442.350 4.723 0 1 IJAF Cc1nnc(N2CCC(N[C@@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)s1 72102936 ZYGTUFSERFVICE-IBGZPJMESA-N 433.503 4.608 0 1 IJAF COc1ccc2nccc(Oc3ccc(CC(=O)Nc4noc(C)c4C)c(OC)c3)c2c1 84618654 IFPFJZIFITZNRW-UHFFFAOYSA-N 433.464 4.830 0 1 IJAF COc1ccc(C2=NN(C(=O)c3ccc4c(c3)OCCO4)[C@H](c3ccccc3F)C2)cc1 95558738 AVIHQYAKLQHOJJ-QFIPXVFZSA-N 432.451 4.597 0 1 IJAF COc1ccc(-c2cc3c(NN4C(=O)C=C(C)C4=O)nc(-c4cccs4)nc3s2)cc1 138797892 FWEIYHPTBMPLPE-UHFFFAOYSA-N 448.529 4.737 0 1 IJAF O=C(NCc1ccncc1)[C@@H]1c2ccccc2C(=O)N1Cc1ccccc1-c1ccccc1 143477784 YFPKASSCFCWWBT-SANMLTNESA-N 433.511 4.762 0 1 IJAF OCc1cc([C@@H](O)CNCCc2ccc(NCc3ccc4ccccc4c3)cc2)ccc1O 169351194 VJLYLTVVZYETOF-NDEPHWFRSA-N 442.559 4.516 0 1 IJAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCCC(=O)O)no2)cc1C#N 198836855 YQNXSZVSPIMTGY-NRFANRHFSA-N 446.507 4.504 0 1 IJAF COC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C=C2[C@@H]1CC[C@@H](C)[C@]2(C)CC[C@@H](C)CCOC(C)=O 238747042 FTDJDSZKDUKGMD-MQTJQPALSA-N 436.589 4.849 0 1 IJAF COCCOc1cnc2ccc([C@H](C)c3nnc4c(F)cc(-c5cc(C)no5)cn34)cc2c1 263621022 SCRRRLBPWUHHER-HNNXBMFYSA-N 447.470 4.557 0 1 IJAF in-vitro CCCCOc1cc2nc(/C=C\S(=O)(=O)c3ccccc3)[nH]c2cc1Br 586927718 XBFOBLKUPRPDER-LUAWRHEFSA-N 435.343 4.949 0 1 IJAF CCCCOc1cc2[nH]c(-c3cccnc3SCC(=O)O)nc2cc1Br 586967454 YCEQXOCCWJHHCR-UHFFFAOYSA-N 436.331 4.743 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@@H]2c3nc4ccc(O)c5c4c(c3[C@H]2C1)-c1ccccc1C5=O 586988011 KMUWUBAPEUYCDX-HOCLYGCPSA-N 428.488 4.973 0 1 IJAF Cc1ccc2c3c(c4c(nc13)[C@@]1(CS(=O)(=O)O)CC[C@H]4C1(C)C)-c1ccccc1C2=O 587101406 GEGVAMQYJLMRAF-NSYGIPOTSA-N 433.529 4.797 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(C(F)(F)C(=O)OCC)=COc2ccccc21 587461568 NHOGYJMCASRRBQ-QHCPKHFHSA-N 444.430 4.680 0 1 IJAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)c1ccc(O)cc1OC(=O)[C@@H]2c1ccccc1 587533460 UEJGJTJYHFKKDZ-RPLLCQBOSA-N 426.468 4.835 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(N2CCOCC2)c(Cl)c1 587544215 MMZPCDVTFQLOGE-XUZZJYLKSA-N 437.879 4.585 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCNc1c(Br)cccc12 587547776 RRRGMKTWVGMOAL-PGRDOPGGSA-N 438.277 4.827 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C[C@@H]1CC[C@H](C2)N1Cc1ccccc1 587594170 LUEIGCZWOPCIBG-KLGADWMXSA-N 427.500 4.920 0 1 IJAF CC(C)Oc1cccc([C@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587595839 OVZZRDNTHJHQRP-BVAGGSTKSA-N 448.471 4.901 0 1 IJAF CC(C)CS(=O)(=O)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587609055 UNIIUEHTWDVCLU-QPPBQGQZSA-N 438.501 4.525 0 1 IJAF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1Br 587677688 LIMIQEKFLVCVGU-HUTHGQBESA-N 429.127 4.983 0 1 IJAF COc1ccc2cc([C@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)c(=O)oc2c1 587841374 MXBCMZWTQSJWDC-WIUDPPPLSA-N 432.289 4.501 0 1 IJAF COc1cccc(C(=O)c2ccc(-c3nc4c(Br)ncc(F)c4[nH]3)cc2)c1 587930560 DBIVNXUESHYOKV-UHFFFAOYSA-N 426.245 4.766 0 1 IJAF Nc1c(C(=O)O)cnn1-c1ccc(C[C@H](C(=O)c2ccc(F)cc2)c2ccccc2)cc1 1772610290 ONUBFZTVZVBONJ-NRFANRHFSA-N 429.451 4.501 0 1 IJAF CC1=C(I)[C@@H](c2ccc(F)cc2Cl)NC(c2ccccn2)=N1 1772646190 QNCIQVUFXGAQJO-OAHLLOKOSA-N 427.648 4.632 0 1 IJAF COc1cc(N(Cc2c(Cl)cccc2Cl)CC2CC2)cnc1C(=O)[C@H]1C[C@H]1C(=O)O 1772653507 UPYBVJSYGGMNGS-LSDHHAIUSA-N 449.334 4.717 0 1 IJAF Cc1ccccc1-n1nnc(C(=O)Nc2ccc3cc(CN4CCCCC4)ccc3n2)c1C 1857549718 HYXSXGKUDLJRGQ-UHFFFAOYSA-N 440.551 4.671 0 1 IJAF CC(C)=CC[C@H](O)[C@H](C)[C@@H]1CC[C@H]([C@@H]2CC=C3C[C@H](O)CC[C@@]3(C)C2=O)[C@@]1(C)CCO 2356610092 DHWZSBLVIGYVMQ-LCVAHRBOSA-N 432.645 4.821 0 1 IJAF Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCc3c[nH]nc3-c3sccc32)cc1 838595 PBTHEXRSPYUHQA-UHFFFAOYSA-N 428.517 4.902 0 1 IJAF C[C@@H](CCCCC[C@@H](C(=O)O)[C@@](O)(CC(=O)O)C(=O)O)C[C@@H](C)C/C=C/c1ccccc1 13368364 DSEOFKAKDCUIFI-LFDMNFMRSA-N 448.556 4.694 0 1 IJAF O=S(=O)(N[C@@H](c1ccccc1)c1cc2ccccc2o1)c1ccc2c(c1)OCCCO2 14129463 KMUUQMAWJDDNPP-DEOSSOPVSA-N 435.501 4.662 0 1 IJAF CC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2c(CCCN)cccc21 28952151 RIVKQNIZTQQGQU-UHFFFAOYSA-N 433.600 4.719 0 1 IJAF Cc1nc(-c2ccc3ccccc3c2)oc1CCOc1ccc(C[C@H]2OC(=O)NC2=O)cc1 29337207 XJJMHNLXBCDGOV-HSZRJFAPSA-N 442.471 4.602 0 1 IJAF COc1ccc2c(c1OC)-c1cc(ccc1O)CCC(=O)O[C@H]1C[C@H]3CCCCN3[C@@H]2C1 33832221 RYMSMTOEKVDTDB-LVCYWYKZSA-N 437.536 4.624 0 1 IJAF in-man O[C@H](c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1 45259945 HTPPRDGEOSXUGA-XMMPIXPASA-N 440.465 4.602 0 1 IJAF CN(C(=O)c1cc(-c2cccnc2)n[nH]1)c1ccc(OCc2ccc3ccccc3n2)cc1 96911642 FZMHOVFBMKBANK-UHFFFAOYSA-N 435.487 4.876 0 1 IJAF CC1=C(CC(=O)OCCCCO)c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1 103225385 TVQQYNBVXVCSQW-RNRNPNDRSA-N 428.525 4.597 0 1 IJAF C[C@@H](c1ccccc1)N1C[C@@H](COCc2ccccc2)Oc2cccc(F)c2S1(=O)=O 169332797 JAYAOTAXOVCWBV-RXVVDRJESA-N 441.524 4.555 0 1 IJAF O=C(Nc1cnccc1OCC1CCOCC1)c1csc(-c2c(F)cccc2F)n1 205515012 NHIRQUMDHFNSGY-UHFFFAOYSA-N 431.464 4.541 0 1 IJAF Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCNCC3)nc2)c1 218647381 KQVWIBSZOVMZBN-UHFFFAOYSA-N 428.462 4.773 0 1 IJAF Cc1nc(C(=O)N2[C@H]3CC[C@H]2[C@H](COc2ccc(F)cn2)C3)c(-c2ccccc2F)s1 226074463 AKGIMZNLGCHCNE-QOKNQOGYSA-N 441.503 4.864 0 1 IJAF Nc1ccc(-c2cc(N[C@H]3CC[C@H](N)CC3)ncc2Cl)nc1NCc1cccc(F)c1 261183183 WOGARJHWDVFAEE-QAQDUYKDSA-N 440.954 4.812 0 1 IJAF CCOC(=O)c1sc2ccc(NCc3c[nH]cn3)cc2c1NC(=O)c1ccc(C)cc1 299863831 LQFPCXVKRVZVFP-UHFFFAOYSA-N 434.521 4.974 0 1 IJAF CC(C)c1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)cc1 299880168 LUUCHGBTJYFPDB-KHUIQGCPSA-N 440.971 4.975 0 1 IJAF COc1ccccc1N1CCN(CCCCn2cc(-c3ccc4ccccc4c3)nn2)CC1 473106907 ZDQCZUNCBWFZGJ-UHFFFAOYSA-N 441.579 4.709 0 1 IJAF O=S(=O)(/C=C\c1nc2c(Br)ccc(Br)c2[nH]1)c1ccccc1 586927172 UZSLPQJQJPLAJQ-HJWRWDBZSA-N 442.132 4.533 0 1 IJAF FC(F)(F)c1nn(Cc2nc3c(Cl)c(Br)cnc3[nH]2)c2c1CCCC2 587120024 NZQIHZNZOUNDDU-UHFFFAOYSA-N 434.647 4.516 0 1 IJAF Cc1c(Br)cnc2[nH]c(-c3cn(C4CC4)c4cc(F)c(F)cc4c3=O)nc12 587170548 CUCZLIZJEKYWEO-UHFFFAOYSA-N 431.240 4.624 0 1 IJAF CNC(=O)c1cccc(-c2cccc(Cc3nc4cc(Br)c(C)nc4[nH]3)c2)c1 587232462 UZLHXMVQTKUSOP-UHFFFAOYSA-N 435.325 4.646 0 1 IJAF O=C(c1ccccc1OCc1ccccc1)c1c(CO)oc2cc(Br)cnc12 587276708 SSYNBOWUWBJPDQ-UHFFFAOYSA-N 438.277 4.893 0 1 IJAF COc1cc2c3c(c1)O[C@@]1(CCN(C(=O)OCc4ccccc4)[C@@H](C(C)C)C1)[C@@H](C2)C3=O 587440391 ZFLBGLGZJIJNIU-LZCXECNNSA-N 435.520 4.639 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OCCOC)c(Br)c1)CC2=O 587457206 WIDQFTBWPQEWMT-FQEVSTJZSA-N 435.314 4.839 0 1 IJAF COc1cc(Br)ccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587541747 UYGTZWBVDXRNIU-WIYYLYMNSA-N 427.250 4.866 0 1 IJAF CC(C)(C)OC(=O)N(C[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)C(C)(C)C 587572473 POBYIYBSLLNUFW-RTBURBONSA-N 427.497 4.758 0 1 IJAF C[C@@]1(c2ccc(OCCCC(=O)O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587593429 DEAKUIWFRIAZRP-RDGATRHJSA-N 434.444 4.513 0 1 IJAF COC(=O)c1ccc(OC(C)C)c([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587597770 WGACPUUXVCVDLE-BKMJKUGQSA-N 448.471 4.843 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(-n3cncn3)cc2Cl)N1 587695464 NVGWPHCBIDARBG-NSPYISDASA-N 435.728 4.620 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(O[C@H](C)C(=O)O)c(Cl)c2)N1 587695590 ODKYCHRPAFJIIL-MHNGPXOMSA-N 442.712 4.717 0 1 IJAF COc1cccc(N)c1[C@@]1(C(F)(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587706807 RHJHJPKQNKINEX-XLFHBGCDSA-N 433.243 4.519 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccnc(NC(=O)OC(C)(C)C)c2)N1 587744331 RTJFAAJOWBWBAC-ZMZPIMSZSA-N 436.325 4.954 0 1 IJAF COCCCNc1nc(C)c([C@@]2(C)NC3(CC3)Cc3ccc(Br)cc32)s1 961613919 IOMMTBPQNFGSOO-IBGZPJMESA-N 436.419 4.604 0 1 IJAF COc1cc2c(cc1OC)[C@H](c1cc(Br)cc3c1OCCC3)N(C)[C@@H](C)C2 962622035 IBRAEYDYHCTJRJ-YEJXKQKISA-N 432.358 4.757 0 1 IJAF CC(C)c1ccc([C@@]2(c3ncco3)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962719159 ZGKLVOJFOBFNMX-SIKLNZKXSA-N 448.416 4.847 0 1 IJAF CCOC(=O)c1cccn1[C@@H]1C(=O)N(Cc2ccc(Cl)nc2)c2ccc(Cl)cc21 206035262 LKNPCKKGVWKBLO-IBGZPJMESA-N 430.291 4.503 0 3 IJAF CCc1ccc(CNC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2c[nH]c3ccccc23)cc1 9559732 QWBCSNVJEVGPMW-FTJBHMTQSA-N 437.543 4.957 0 1 IJAF COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(C[C@H](C)N(C)C)C(=O)[C@@H]2C)cc1 13450795 QJKYHGAXHUSJEM-FRQCXROJSA-N 434.502 4.973 0 1 IJAF O=C(Nc1cccc(F)c1)N1C[C@@H]2C[C@H](C1)Cn1c2c(-c2ccc(Cl)cc2)ccc1=O 25421992 JHIQHLPXOSDLBE-WBVHZDCISA-N 437.902 4.959 0 1 IJAF biogenic O=C(O)[C@@H](Cc1ccccc1)Cn1ccc2cc(OCCCNc3ccccn3)ccc21 28471914 ROJUDZJFSSRVQD-QFIPXVFZSA-N 429.520 4.861 0 1 IJAF CCc1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)OCCC2CCCCC2)cs1 82074669 ZJUFBQNXDVMACX-FQEVSTJZSA-N 444.597 4.534 0 1 IJAF COc1ccc(C2=NN(C(=O)c3ccc4c(c3)OCCO4)[C@H](c3ccc(F)cc3)C2)cc1 95561224 JCXNSCQOFRFQDQ-QFIPXVFZSA-N 432.451 4.597 0 1 IJAF Brc1ccc(COc2ccc(Br)cc2N2CCOCC2)cc1 103192043 ZFALCRJAZYUXSA-UHFFFAOYSA-N 427.136 4.627 0 1 IJAF COc1cc(-c2nc(Nc3cccc(OC(F)(F)F)c3)n(C)n2)ccc1-n1cnc(C)c1 114912688 XQMCZHMNJPMERC-UHFFFAOYSA-N 444.417 4.627 0 1 IJAF COc1ccnc(OC)c1[C@H]1C[C@@H](C)C(=O)N1Cc1cccc(-c2nc(Cl)cs2)c1 167575495 APJABJVOEWIGOA-CZUORRHYSA-N 443.956 4.985 0 1 IJAF C[C@]12CC[C@@H]3c4ccc(C(=O)NCC(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1 205158094 ZYXRCUIIEKNMBF-STLQEOKTSA-N 434.511 4.585 0 1 IJAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1)[C@@H]1CC1(F)F 261094802 FDBMIKAQORBNLT-JLMWRMLUSA-N 432.555 4.521 0 1 IJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1ccc2ccccc2c1 261104007 HBKXOBOARDUPFE-QFIPXVFZSA-N 444.462 4.995 0 1 IJAF COC(=O)c1cccc2nc(-c3ccc(=O)n(Cc4ccc(Cl)cc4Cl)c3)[nH]c12 587054084 FTNUALKBHPAOSW-UHFFFAOYSA-N 428.275 4.533 0 1 IJAF Clc1cnn(COc2cccc(-c3nc4c(Br)cnc(Cl)c4[nH]3)c2)c1 587082158 MBUFUKHPKJIVKK-UHFFFAOYSA-N 439.100 4.927 0 1 IJAF Cc1ccc2c3c(c4c(nc13)C[C@H](N1C(=O)c3ccccc3C1=O)CC4)-c1ccccc1C2=O 587097370 NWOYTVWRJDREMF-MRXNPFEDSA-N 444.490 4.908 0 1 IJAF CC(=O)N[C@@H](Cc1nc2cc(OC(C)C)c(Br)cc2[nH]1)c1ccc(C)cc1 587207364 RNROWCBOSXUUSB-KRWDZBQOSA-N 430.346 4.841 0 1 IJAF CCOC(=O)[C@]1(CCC(F)(F)F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587326851 DESQVWYYOQTMHS-FXAWDEMLSA-N 426.362 4.535 0 1 IJAF CCOC(=O)C1=C[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc2O1 587360683 VXFBGEKGLJXZMB-JYFHCDHNSA-N 446.430 4.625 0 1 IJAF COC(=O)c1cc([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OCc1ccccc1 587442325 JWUNSZMQIRIUGE-JIPXPUAJSA-N 444.483 4.724 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1c(NC(=O)OC(C)(C)C)cncc1OC)CC2=O 587471018 PVRBKDWMSNTXTR-SFHVURJKSA-N 428.485 4.802 0 1 IJAF CCOC(=O)[C@@]1(c2ccc(Br)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587506195 WPDUZGPAEJBHQW-QFIPXVFZSA-N 429.310 4.752 0 1 IJAF COC(=O)c1ccccc1-n1cccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587578380 QMRNOPHZESVJNG-WIOPSUGQSA-N 441.439 4.672 0 1 IJAF COC(=O)C[C@@]1(c2ccc(OC(C)C)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587591717 DPJKDCKRLBUGLS-OZXSUGGESA-N 448.471 4.600 0 1 IJAF CCOC(=O)Cc1cccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1F 587725508 QQJZYMYHMLOFRJ-GTJPDFRWSA-N 438.312 4.631 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ccc(C(N)=O)cc3)o2)N1 587751024 WDUXXHJTOBUJDR-GIPWTMENSA-N 429.289 4.571 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1ccc(-c3ccccc3)cc12 587794307 MBCVBJDMIWWGOQ-ZLOXQWCVSA-N 437.312 4.985 0 1 IJAF COc1cc(OC)cc([C@@]2(CCC3OCCCO3)c3c(F)cccc3C[C@@H]3CCCN32)c1 963098530 GNGROMQRGCCHFN-FNZWTVRRSA-N 441.543 4.650 0 1 IJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@](CC(F)(F)F)(C2CC2)N1C(=O)c1ccccc1 963414373 KFNXDPSLBTVDQG-WMZHIEFXSA-N 442.437 4.877 0 1 IJAF O=C(CCc1ccccc1)Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1 1772592230 CIJSUDVKQRGPCF-UHFFFAOYSA-N 447.623 4.919 0 1 IJAF O=C(N=c1[nH]n(Cc2ccc(C(F)(F)F)cc2)c2ccccc12)c1cccc(Cl)n1 1857536237 LTMSBWMAMHKKLC-UHFFFAOYSA-N 430.817 4.826 0 1 IJAF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C 2356647464 NYMHFYDQBMRBMB-FXRCJTGUSA-N 446.672 4.611 0 1 IJAF CC(=O)O[C@H](C[C@@]1(C)[C@H](C)C(=O)CC[C@H]1C)C(C)=CCc1c(O)cc(C)c(C=O)c1O 2356653407 JBDGCQUQTRLHKA-BJSLIELCSA-N 430.541 4.671 0 1 IJAF O=C(N[C@@H](c1cccnc1)C(F)(F)F)c1cc(COc2ccc3c(c2)CCCC3)on1 11937750 COQSUFWQMCGSLD-FQEVSTJZSA-N 431.414 4.561 0 3 IJAF COc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2C2CCCCC2)c1 2925139 ZPQJULHGGBLNGL-UHFFFAOYSA-N 429.567 4.703 0 1 IJAF CN1C(=O)c2ccccc2[C@@H](C(=O)NCc2ccc(F)cc2)[C@H]1c1c[nH]c2ccccc12 9559656 YTRFBNZSAKFIFB-DNQXCXABSA-N 427.479 4.534 0 1 IJAF COc1cc(O)c2c3c1OC(C)(C)[C@@H]3Cc1c-2oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3 13414445 HKEMUQOOVFTSNA-CYBMUJFWSA-N 448.471 4.875 0 1 IJAF endogenous,in-man COc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)CC3(CC3)C2)cc1Br 13745536 QJSBOZBRPNQYEP-UHFFFAOYSA-N 434.355 4.590 0 1 IJAF CCC1(CC)Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1 22941292 WEWHUBNHAHEDPL-UHFFFAOYSA-N 426.004 4.606 0 1 IJAF CCC[C@@H](C[C@@H](O)/C=C/[C@@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O)c1ccccc1 26991406 IXSFPMUUKFLAKU-SHRBNNKRSA-N 428.569 4.645 0 1 IJAF Cc1c(-c2ccccc2)oc2ccc(OCCC/C=C/CN3CCC(O)CC3)cc2c1=O 29328844 CKLFEYSBTIDHIS-FARCUNLSSA-N 433.548 4.940 0 1 IJAF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H](O)CC(C)(C)O)C[C@@H](O)C[C@@H]1O 33820719 NHRGJVVEKNHIIE-PTNHXQMASA-N 432.645 4.676 0 1 IJAF O=C(NCCN1CCCC1)c1ccc(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)cc1 45202223 SPBGPDPJFRZHEC-UHFFFAOYSA-N 428.511 4.862 0 1 IJAF O=C(CONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cccc(Cl)c1 45335447 AHPYDNLHWFSPOM-UHFFFAOYSA-N 440.727 4.678 0 1 IJAF O=C1c2ccccc2[C@](O[C@H]2C=C[C@@H](O)C2)(c2ccc(Cl)cc2)N1Cc1ccccc1 66102830 KPBNGPMEKAVOEK-TVZXLZGTSA-N 431.919 4.903 0 1 IJAF Cc1nc(-c2ccc([C@H]3C[C@@H]3C(=O)N(C)C)cc2)c(Sc2ccc(Cl)cn2)n1C 96270413 XZDXWCNFNPOZDA-MSOLQXFVSA-N 426.973 4.787 0 1 IJAF Cc1c(CC(=O)O)c(-c2ccncc2F)nn1C(c1ccc(F)cc1)c1ccc(F)cc1 96270522 BNGMYPVPFKICPD-UHFFFAOYSA-N 437.421 4.936 0 1 IJAF COc1ccc(CN2C(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)c3ccccc32)cc1 96923448 DATJBXOUJWERMT-BKUYFWCQSA-N 431.488 4.808 0 1 IJAF CN1[C@@H]2CC[C@@H]1[C@@H](C(=O)Nc1cccc(Br)n1)[C@@H](c1ccc(Cl)cc1)C2 101451397 LEESYDIUWLXOSV-NNFUDEMPSA-N 434.765 4.703 0 1 IJAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)C1=CN(CCCO)C=CC1 102222990 HWIKCVDQVRQSDO-RYIFMDQWSA-N 437.580 4.646 0 1 IJAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(Cl)c(C(F)(F)F)n3)C2)cc1 169709757 MWHGBJVUJKMDMB-BLLLJJGKSA-N 427.854 4.609 0 1 IJAF C/C(=C\Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2)CCCC(C)(C)O 218106867 GGJWFQPCCKDROS-QMNUCZKJSA-N 426.509 4.940 0 1 IJAF CC1=C(c2ccc3[nH]c(-c4ccc(F)cc4-c4ccc(C=O)cc4)nc3c2)NNC(=O)C1 587159354 ZSFDPNGONDELBI-UHFFFAOYSA-N 426.451 4.604 0 1 IJAF Fc1cc2[nH]c(/C=C/c3cccc(I)c3)nc2cc1-n1cccn1 587185217 ZLJFSEUULDRBRL-AATRIKPKSA-N 430.224 4.663 0 1 IJAF N[C@@H](CCCNC(=O)OCc1ccccc1)c1nc2ccc(OCc3ccccc3)cc2[nH]1 587259990 PJRLTKZAEKGYBY-QFIPXVFZSA-N 444.535 4.848 0 1 IJAF O=C1c2ccc(O)cc2O[C@@](Cc2cnccn2)(c2ccccc2)[C@H]1c1ccc(F)cc1 587336433 KDHWIOBGWUYULE-AHWVRZQESA-N 426.447 4.818 0 1 IJAF COc1ccc([C@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587352594 PDCJEQIHVCGUHS-ZCYQVOJMSA-N 436.435 4.659 0 1 IJAF CN1C(=O)CS/C1=C/[C@]1(C(C)(C)C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587376988 ZKXOKEJESWWNOQ-CIEDOEHHSA-N 441.524 4.722 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)c3ccc(O)cc31)O2 587403073 DWMPAVNSYSALAL-DIKUYQGBSA-N 433.548 4.818 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1cc(Br)c(Cl)c(Cl)c1O)[C@@H](C2)C3=O 587413745 PRQNDPNGKOBJJO-WNWIJWBNSA-N 430.081 4.959 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1cccc(S(=O)(=O)CC4CCCCC4)c1)[C@@H](C2)C3=O 587447727 DRIBKKAPQRBYGB-RDPSFJRHSA-N 426.534 4.538 0 1 IJAF CC[C@]1(C2(c3ccccc3)CCNCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598351 XNIOVHJQKITLEA-HOFKKMOUSA-N 429.516 4.824 0 1 IJAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1C(=S)Nc1ccc(F)cc1F 587655393 FPCKEECCUIVEMK-UHFFFAOYSA-N 429.398 4.865 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Cl)cc2)(c2cnccn2)N1 587705576 YTUXTXGZWGIMJI-FKIZINRSSA-N 432.724 4.858 0 1 IJAF CCCn1nc(C)cc1[C@@]1(C(F)(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587710078 QLFJPEVZWCWSCC-BTDLBPIBSA-N 434.275 4.843 0 1 IJAF Cc1cccc(C(=O)N2CCC3(CC2)N[C@@H](C)Cc2cc(Br)c(F)cc23)c1 587765045 BJHUXZLDXOJRJD-HNNXBMFYSA-N 431.349 4.562 0 1 IJAF COc1ccc(C)cc1[C@@]1(CCC(=O)O)N[C@H](C)Cc2cc(Br)c(F)cc21 587805239 DVBHDZZXEANTQQ-ASSNKEHSSA-N 436.321 4.548 0 1 IJAF CC[C@@]1(c2cc3ccc(O)cc3oc2=O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587840339 INLXVNWNQAWXRC-WIUDPPPLSA-N 432.289 4.588 0 1 IJAF Cc1scnc1C(=O)Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c(Cl)c1 653696906 ZEGCTEUAKXPANL-UHFFFAOYSA-N 432.288 4.811 0 1 IJAF O=C(CCc1cccnc1)NCCCCCc1cn(-c2ccccc2-c2ccccc2)nn1 653766947 MMKHRYAVPPCXED-UHFFFAOYSA-N 439.563 4.791 0 1 IJAF COc1cc2c(cc1OC)[C@@](C)(c1ccc(F)c(F)c1Br)N(C)[C@H](C)C2 962618137 CYGMPFNCVDBKAK-BIBXISHDSA-N 426.301 4.884 0 1 IJAF Cc1ccc([C@@]2(c3cccc(CN4CCC4)c3)NCCc3c2c(C(C)C)nn3C)cc1C 962923950 UVEXGYXHMFDSFH-MUUNZHRXSA-N 428.624 4.804 0 1 IJAF C[C@@]1(c2occc2Br)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963192975 PYKCYSJRINZSLY-MEBBXXQBSA-N 438.627 4.577 0 1 IJAF Cc1cc(=O)oc2cc(NC(=O)CCCCCCNC(=O)c3cc(F)cc(F)c3)ccc12 1772623366 QMRIUAFYSMKHSH-UHFFFAOYSA-N 442.462 4.699 0 1 IJAF CCCCc1ccc(S(=O)(=O)[C@H]2[C@@H](NCc3ccc4ccccc4c3)[C@H]3CC[C@H]2N3)cc1 1857618602 GKAVVSYHDDVTLT-JVYGEBFASA-N 448.632 4.617 0 1 IJAF COC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CCO)C=C[C@@]23C(=O)OC)cc1 1857634565 VTIMBDAHWSFYIR-JRTCFLHBSA-N 444.955 4.753 0 1 IJAF O=C(NC[C@H](O)c1ccccc1)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cccc2ccccc12 4054001 RWZZZRBTTPZWNQ-ZWEKWIFMSA-N 436.511 4.781 0 1 IJAF CC(C)C(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 12039477 WTUNQBLWONLJHJ-VWLOTQADSA-N 431.580 4.746 0 1 IJAF CCCCCC(=O)Nc1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccccc1 28349214 PAOADJVVXPZLFX-OHUGHZGNSA-N 440.609 4.677 0 1 IJAF CN1CCc2ccc(NS(=O)(=O)c3ccc(-c4ccc(F)c(Cl)c4)cc3)cc2CC1 28704207 JYXPVNIIIHSWLZ-UHFFFAOYSA-N 444.959 4.977 0 1 IJAF COc1ccc([C@H]2CN(C)Cc3cc(OCCCN4CCCC(F)(F)C4)ccc32)cc1 28818039 DGCHOADTPWCGNV-XMMPIXPASA-N 430.539 4.773 0 1 IJAF C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C3=CC(=O)C4=C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 28972225 NKTPHQGGTBBIOB-LDEZCDJPSA-N 430.629 4.574 0 1 IJAF Cc1ccc(-c2nc(CCC(=O)c3ccc(C[C@H]4SC(=O)NC4=O)cc3)c(C)o2)cc1 29549458 TZYFJVIQAJFCHT-OAQYLSRUSA-N 434.517 4.668 0 1 IJAF C=C1/C(=C\C=C2/C[C@H](O)C[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O 33820680 UZTZPZGEOANDJC-LJMJVLGYSA-N 432.645 4.676 0 1 IJAF COc1ccccc1CNC[C@@H]1C=C(C)[C@H](Cc2nnc(-c3cncn3C)o2)C[C@H]1C(C)C 35442730 HAEQGHSOYBXBGD-FKBYEOEOSA-N 449.599 4.666 0 1 IJAF biogenic COc1ccc([C@@H]2[C@@H](c3ccccc3OC)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 66259004 CAKZKMIFGGZYQA-DNQXCXABSA-N 449.503 4.601 0 1 IJAF Cc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc2)nc1 72125030 XEJOMQNXKWAUFU-QFIPXVFZSA-N 446.507 4.540 0 1 IJAF COP(=O)(OC)[C@@H](NC(=O)COc1ccc(Cl)cc1Cl)c1ccc(C)cc1 73220171 WLLYCBXJMUNFII-GOSISDBHSA-N 432.240 4.982 0 1 IJAF O=C1CC(c2cccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2)=Nc2cn[nH]c2N1 102899363 DFPRCROUEGSXKT-UHFFFAOYSA-N 429.267 4.824 0 1 IJAF COc1cc(Br)ccc1[C@@H]1/C(=C(\O)OC2CCCCC2)C(C)=Nc2ncnn21 103531524 JKPZLVYMVRDQIX-SELCWUDQSA-N 447.333 4.864 0 1 IJAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4N3CCOC3=O)no2)cc1C#N 117411548 HBYQXRMJUJILDD-HXUWFJFHSA-N 430.464 4.502 0 1 IJAF CCCS[C@@H]1C[C@@H](c2ccc(C)cc2)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O 137009561 BRKYMWCIWFHVCH-BHIFYINESA-N 447.622 4.652 0 1 IJAF CN[C@@H](C)C(=O)Nc1ccc2c(n1)CN(CC1CCCC1)C(=O)N2c1cccc(Cl)c1 143250407 MVSGCFSZUJVYHJ-HNNXBMFYSA-N 441.963 4.545 0 1 IJAF CCCNC(=O)c1cccc(Nc2nc3cc(-c4nnn[nH]4)ccc3c3sccc23)c1 167784802 QIFIYAGHCFKWHC-UHFFFAOYSA-N 429.509 4.513 0 1 IJAF COc1ncccc1[C@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1 169695072 PBLWBFXYPFTGGY-UXHICEINSA-N 448.544 4.707 0 1 IJAF O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1CCc1ccccn1 206200572 LWKTWZIRSDKYKO-UHFFFAOYSA-N 428.410 4.725 0 1 IJAF CCCCCCC1=NO[C@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299880071 LRFIBFOQIKUTGA-GMKZXUHWSA-N 427.589 4.561 0 1 IJAF Cc1cc(C(=O)N2CC[C@@]3(C[C@@H](C)N(C(=O)OCC(C)(C)C)C3)C[C@H]2C)cc2c[nH]nc12 473147559 FSHHIYCYKBYPLX-GAKIBJFNSA-N 440.588 4.759 0 1 IJAF COC(=O)c1cc2nc(/C=C3/OC(=O)c4ccccc43)[nH]c2c(F)c1Nc1ccccc1 586907926 YPPSJLCVOROYOH-LDADJPATSA-N 429.407 4.901 0 1 IJAF Cc1cc(Cl)ccc1-n1cccc1-c1nc2ncc(I)cc2[nH]1 587065839 ACHQPBKESFPUGU-UHFFFAOYSA-N 434.668 4.982 0 1 IJAF Cc1ccc2c3c(c4c(nc13)CN(C(=O)OC(C)(C)C)[C@H](C(=O)O)C4)-c1ccccc1C2=O 587096204 FNDIFFYJCSNRCB-IBGZPJMESA-N 444.487 4.501 0 1 IJAF COC(=O)c1cc2[nH]c(-c3cccc(OCC(F)F)n3)nc2c(F)c1Nc1ccccc1 587124284 MNPNOPGWBRVEAR-UHFFFAOYSA-N 442.397 4.938 0 1 IJAF CC(C)(C)OC(=O)N1C[C@H](c2nc3cc(Br)cc(Cl)c3[nH]2)C(F)(F)C1 587131963 GUSIKQIFQTWGFV-SECBINFHSA-N 436.684 4.948 0 1 IJAF O=S(=O)(Nc1ccccc1F)c1cccc(-c2nc3ccc(Br)cc3[nH]2)c1 587155274 WFWOQNFVLLGGSE-UHFFFAOYSA-N 446.301 4.932 0 1 IJAF COc1ccc(-c2nc3cccc(Br)c3[nH]2)c(I)c1 587179572 XZAOBKQBJOFRIJ-UHFFFAOYSA-N 429.055 4.606 0 1 IJAF N[C@H](Cc1ccc(I)cc1)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587185117 XIFHQJHYZJTGKP-GFCCVEGCSA-N 449.189 4.568 0 1 IJAF CCCCN(Cc1nc2ccnc(N)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193225 VHNHGVUUTHRORQ-UHFFFAOYSA-N 441.535 5.091 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1c(Br)cnn1[C@H]1CCCCO1)CC2=O 587457614 LIQNCSCGIKYDEU-QZTJIDSGSA-N 435.318 4.709 0 1 IJAF C[C@@H](Oc1ccc(Br)cc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3)C(=O)O 587505119 UVRURSHDXYLLOZ-MPBGBICISA-N 445.309 4.886 0 1 IJAF CC(=O)[C@@]1(c2cccc(C(F)(F)F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587546253 ITPGMQXLHHXFNF-KNQAVFIVSA-N 428.362 4.857 0 1 IJAF COc1ccccc1[C@@]1(c2ccccn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587584700 AEFPDNGKZPCMLC-BVAGGSTKSA-N 425.440 4.701 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]c3cc(Br)cnc23)N1 587677489 AAPTYLXTOKAAIU-BCTVWOGZSA-N 439.126 4.851 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3[nH]nc(Br)c3c2)N1 587684499 RBOLILVCQALEHV-PWJLMRLQSA-N 439.126 4.851 0 1 IJAF CC(=O)Oc1cccc2ccc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)nc12 587777297 GPMMEALFSJODSS-WSVYEEACSA-N 429.289 4.685 0 1 IJAF COc1cccc([C@]2(C[C@H]3CCCO3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587831233 HLZKOEAVPSDSOJ-OHOGDBNVSA-N 434.349 4.944 0 1 IJAF CCOC(=O)CC[C@]1(c2cccs2)N[C@H](C)Cc2cc(Br)c(F)cc21 587846030 GHAALGDIZKVCLF-BLVKFPJESA-N 426.351 4.771 0 1 IJAF CC(C)Oc1ccc(OC(C)C)n1-c1ccc(N2CCN(C)CC2)c(Br)c1 587936010 IZAVNEWOYDZFIJ-UHFFFAOYSA-N 436.394 4.566 0 1 IJAF COC(=O)c1nc2n(n1)[C@@H](c1ccccc1Cl)/C(=C(\O)OC1CCCCC1)C(C)=N2 618005646 BARMFFIZLPQRTA-PJCCXHTNSA-N 430.892 4.532 0 1 IJAF CC[C@]1(CCc2ccc(Br)cc2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963223771 HPXDMMPRIBUDPG-FYYLOGMGSA-N 439.353 4.834 0 1 IJAF CCC(CC)(c1ccc(OCCC(C)(C)O)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1 1857539443 OAYWZGMGYWETAB-QHCPKHFHSA-N 444.612 4.681 0 1 IJAF O=C(Nc1ccc(Cl)cc1)c1cccc(/C=C2\CC(=O)N(Cc3ccccc3)C2=O)c1 1857561605 YZALBOXSBIGLBY-XSFVSMFZSA-N 430.891 4.935 0 1 IJAF Cc1ccc(S(=O)(=O)N(Cc2c(F)cccc2Cl)c2ccc(C(=O)O)cc2)cc1 1857765272 XSQIJGBGGXNZSJ-UHFFFAOYSA-N 433.888 4.881 0 1 IJAF C[C@H](CCCC(C)(C)O)[C@@H]1CCC2=C3C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 2356408339 CMHZEZSZYMDGID-JRGGHBKESA-N 434.661 4.733 0 1 IJAF CC(C)c1cc(Cn2c3ccccc3c(=O)n2[C@H](C)Cn2cc(C3=CCCCC3)nn2)on1 95600980 HJCQUVVRSYXCAA-GOSISDBHSA-N 446.555 4.773 0 3 IJAF Cc1nn(-c2ccccc2[N+](=O)[O-])c(C)c1[C@@H]1C=C[C@@H](NC(=S)Nc2ccccc2)C1 8623927 ODHYEVLGESVDGF-IEBWSBKVSA-N 433.537 4.796 0 1 IJAF biogenic COc1cc(-c2nnn[nH]2)ccc1OCc1cccc(OCc2ccc3ccccc3n2)c1 28219667 KZSIKEBULXUPOH-UHFFFAOYSA-N 439.475 4.582 0 1 IJAF Cc1ccc(OC[C@H]2O[C@@H](n3cnc4c(NO)ccnc43)C[C@H]2Oc2ccc(C)cc2)cc1 34633652 LLXQLOZUJIZVBJ-DNVJHFABSA-N 446.507 4.663 0 1 IJAF CC[C@@H](C)COc1cc(OCCCN2CCCC2)ccc1C(=O)Nc1cccc(O)c1 72182200 NVAJGSWVQHFLFF-LJQANCHMSA-N 426.557 4.934 0 1 IJAF CC(=O)N[C@H]1Cc2ccc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)cc2C1 73169301 HVVAWNSFFPDJJU-VWLOTQADSA-N 438.999 4.786 0 1 IJAF CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](O)COP(=O)(O)O 96095233 KWFUSJZUJLGPTO-ZJVPVJIZSA-N 432.494 4.589 0 1 IJAF in-vitro O=C(c1cc2ccccc2n1Cc1ccc(Cl)cc1)N1CCC(C(=O)N2CCCC2)CC1 103279504 FUHRSIIBQAUCRM-UHFFFAOYSA-N 449.982 4.818 0 1 IJAF Cc1nn(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c(C)c1CCC(=O)O 168929758 SFYHVTDLTNRPIZ-UHFFFAOYSA-N 445.441 4.837 0 1 IJAF CN1CCN(CCCN2N=C3/C(=C\c4ccccc4)CCC[C@H]3[C@H]2c2ccccc2)CC1 221608951 XOJRSDUYSABVFF-IZCGKVMYSA-N 428.624 4.921 0 1 IJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3cc(OC)cc(OC)c3[nH]2)c1 587048692 LOBXSELBLFPDKW-UHFFFAOYSA-N 444.919 4.543 0 1 IJAF Nc1ccc(-c2ccc3nc([C@H]4CCCN4C(=O)Nc4ccc(F)cc4)[nH]c3c2)cc1N 587166891 CZSYGYGSWRLRMZ-JOCHJYFZSA-N 430.487 4.902 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(CCCN(C(=O)c3ccccc3)CC2)[C@H]1c1ccc(F)cc1 587348457 XDSXULDCKOPTTA-RPLLCQBOSA-N 445.490 4.955 0 1 IJAF Oc1nc(O)c2ccc(-c3ccc(Oc4ncc(C(F)(F)F)cc4Cl)cc3)nc2n1 587368955 XZRNJNKYTYYVTI-UHFFFAOYSA-N 434.761 4.963 0 1 IJAF COc1cc2c3c(c1)O[C@@](C)([C@H](C)Oc1ccc4c5c(c(=O)oc4c1)CCCC5)[C@@H](C2)C3=O 587450802 GLVYKSWQGDASNJ-ZDLDCBDASA-N 446.499 4.654 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1csc(N(C(C)=O)c4ccc(C)c(C)c4)n1)[C@@H](C2)C3=O 587451312 NBBRPDLGWIYLRX-MBSDFSHPSA-N 434.517 4.942 0 1 IJAF O=C1C[C@@]2(CCCC[C@H](N3C(=O)c4ccccc4C3=O)C2)Oc2c1ccc1c2CCCC1 587516679 DPEGMJDLUSENDZ-MYUZEXMDSA-N 429.516 4.898 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(Cl)ccnc1Br 587548061 RSYFREGXNPLVLM-QAPCUYQASA-N 432.657 4.906 0 1 IJAF CC(C)(C)OC(=O)Nc1ncc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1 587613728 QBHYDLBGQHPEOO-APWZRJJASA-N 440.477 4.899 0 1 IJAF CCCn1nc(C)cc1[C@@]1(C(F)(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587709896 OOCIKAVOFIZUDU-BMLIUANNSA-N 434.275 4.843 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CNC(=O)OC(C)(C)C)(C2CCC2)N1 587753248 GVBKIAUSIKEPAQ-ODXCJYRJSA-N 427.358 4.643 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccncc2)(c2ccc(C(=O)O)cc2)N1 587776235 CFVDPQIPCFRBGY-DMZKTXOQSA-N 441.300 4.508 0 1 IJAF COC(=O)Cc1ccccc1-c1nc2ccc(-c3nnc(-c4ccc(OC)cc4)o3)cc2[nH]1 587783219 IOKUCQDKUXAJTB-UHFFFAOYSA-N 440.459 4.671 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CCNC(=O)OC(C)(C)C 587864541 LMUXELSSKNMTIG-UHFFFAOYSA-N 427.423 4.523 0 1 IJAF CCOc1cc([C@H]2NCCc3c(OC)ccc(Cl)c32)cc(Br)c1OC 963259683 SOAQPHXDZOFTEB-GOSISDBHSA-N 426.738 4.754 0 1 IJAF CCc1ccc2c(c1)[C@@]1(C(=O)N2C)c2cc(OC)ccc2CCN1Cc1ccc(F)cc1 963299934 BJIAHTNRYWXREY-HHHXNRCGSA-N 430.523 4.675 0 1 IJAF CC[C@H]1[C@@H](COC)C[C@@](CC(C)C)(C(=O)O)N1C(=O)c1ccc(C(C)(C)C)c(OC)c1 1857574765 CHJSUYHKYCZEOX-AOUJKTHWSA-N 433.589 4.749 0 1 IJAF CC[C@@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)CCNC2 1857611204 UIUBQKUZGSSGLM-GFCCVEGCSA-N 432.590 4.526 0 1 IJAF COc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCc3c([nH]c4ccccc34)C2)cc1 1857648175 OHRAZFONJJNFLP-RUZDIDTESA-N 442.567 4.816 0 1 IJAF Cc1ccc(-c2cccc(COc3ccc(S(=O)(=O)CC(=O)O)cc3)c2)c(Cl)c1 1857753358 HSGWHTVIHGRYDK-UHFFFAOYSA-N 430.909 4.753 0 1 IJAF C[C@@H]1[C@H](O)C(=O)C[C@@H]2[C@@H]1CC[C@@H]1[C@]2(C)CC[C@]2(C)[C@@H]3C[C@H](CO)C(=O)C[C@@]3(C)CC[C@]12C 2356330284 QFRHXAPFXABQIB-WEFGJJGVSA-N 444.656 4.799 0 1 IJAF O=C(/C=C/c1ccc(Sc2ccc(Cl)cc2Cl)c(Cl)c1)N(CCO)CCO 13814801 XZXXUNSFXFQLLU-QHHAFSJGSA-N 446.783 4.624 0 1 IJAF COc1ccccc1OC(C)(C)[C@@H]1OC[C@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27747151 BKUIFBFTMKKWAP-DBIZQGMDSA-N 441.524 4.789 0 1 IJAF COC(=O)[C@@H](Cc1ccccc1)NC(=O)NC12C[C@H]3C[C@@H](C1)CC(c1ccc(C)cc1)(C3)C2 28876637 DSTGIWSTVCFGBY-GVNWLURCSA-N 446.591 4.669 0 1 IJAF Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc1)CCN2 29049392 GACBELOLIOXYRT-UHFFFAOYSA-N 441.417 4.658 0 1 IJAF CCN(CC)C[C@H]1CCCN(Cc2ccc(CN3CCC[C@H](CN(CC)CC)C3)cc2)C1 40700865 HNMZRDVOOXKDAF-VSGBNLITSA-N 442.736 4.794 0 1 IJAF CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC(C)(C)O)cc2)cc1 49052599 VTKKRJPEDJJDSW-UHFFFAOYSA-N 447.601 4.503 0 1 IJAF CCCc1nc(-c2ccccc2)c(CNCCCN2CCN(c3ccc(C)cc3)CC2)o1 53230876 GFSSNBCDADNUPC-UHFFFAOYSA-N 432.612 4.904 0 1 IJAF C[C@@]12C[C@@H]3C[C@@H](CC(CC(=O)NCCCN4CCN(c5cccc(Cl)c5)CC4)(C3)C1)C2 101771049 WHJVVWXYKYCIHL-ZBDAUQGMSA-N 444.063 4.965 0 1 IJAF O=C(Nc1ccc(F)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1)C1CCOCC1 144337455 VIUYSDUERHGABL-UHFFFAOYSA-N 433.483 4.755 0 1 IJAF COc1ccc(-c2cc(CO[C@@]3(C(F)(F)F)Oc4ccccc4C=C3C(=O)O)on2)cc1 169309670 USYSIBNSEZNHLE-OAQYLSRUSA-N 447.365 4.686 0 1 IJAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(SC)cc2[nH]1 586935002 FLTCCIZRUKVVGA-QGZVFWFLSA-N 435.640 4.674 0 1 IJAF O=C(O)CCC(=O)Nc1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1 586987937 VOOFLDFRARJVIY-UHFFFAOYSA-N 438.439 4.622 0 1 IJAF Cc1ccc(-c2cc(-c3nc4cccc(S(N)(=O)=O)c4[nH]3)c3cccc(Cl)c3n2)o1 587082679 AZQQLJGZPKGBQW-UHFFFAOYSA-N 438.896 4.647 0 1 IJAF O=C(COc1ccccc1-c1nc2cc(C(F)(F)F)ncc2[nH]1)Nc1ccccc1F 587154007 IVAUZXAYOXGYCF-UHFFFAOYSA-N 430.361 4.800 0 1 IJAF N[C@@H](CCCNC(=O)OCc1ccccc1)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 587260149 SUYOJYDQPADJOR-NRFANRHFSA-N 442.519 4.500 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC(C)(C)Cc3c1c(C)nn3-c1ccc(C(=O)O)cc1)O2 587390336 GUBSMJSVCIRTRH-SANMLTNESA-N 445.519 4.603 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](/C=C/N(C)C)(c1cccc(N(CC)C(C)=O)c1)CC2=O 587467135 CZQZWTRPHKMEDC-ZUSJUXBOSA-N 436.552 4.654 0 1 IJAF CCCc1c(O)ccc2c1O[C@](c1ccccc1)(c1c(N)sc3c1CCOC3)CC2=O 587496821 VDCZCPUHPWYMET-RUZDIDTESA-N 435.545 4.970 0 1 IJAF CN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Cl)cc(Cl)c21 587552139 NUGIWQNIIYKSSJ-HTAPYJJXSA-N 442.254 4.533 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCOc3c(Br)cccc32)N1 587685124 SGNRARFUIAQDIX-MGNBDDOMSA-N 441.138 4.911 0 1 IJAF COc1ccc([C@]2(C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)c(OC)c1 587703827 HDGWKVDYZXQYTR-MGNBDDOMSA-N 448.254 4.946 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(Cc3ccccc3)CC2(F)F)N1 587715403 CMBPEKAJWDPIDG-VBKZILBWSA-N 439.319 4.859 0 1 IJAF COc1ccc(-c2cccc(-c3nc4cc(I)cnc4[nH]3)c2)cc1O 587787585 VZANCLDXMSLPIW-UHFFFAOYSA-N 443.244 4.611 0 1 IJAF CCOC(=O)c1oc2c(c1C)[C@@]1(CCC2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587825877 BKZFLNMUHHTQSF-WIUDPPPLSA-N 436.321 4.780 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CCc2ccc(OC[C@@H]3CO3)cc2)N1 587835334 VNUBERRHPGOHSH-KEQGGVEFSA-N 434.349 4.748 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1oc(-c2ccccc2)nc1C(N)=O 587859761 IAPZYBZGXBRUOY-UHFFFAOYSA-N 443.290 4.999 0 1 IJAF Cc1cc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)c2c(C)nn(-c3ccccc3)c2n1 587875925 OXEBCVONWPDMND-UHFFFAOYSA-N 425.423 4.834 0 1 IJAF O=C1Nc2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc2C12CCNCC2 653717806 ARPLXTCOWOQZRH-LPYMAVHISA-N 426.491 4.880 0 1 IJAF Cc1cc2c(cc1F)[C@H]([C@H]1NN(c3ccc(C(F)(F)F)cc3)C(=O)N1C(C)C)NCC2 962150262 YTLNFSXENTZTIP-UXHICEINSA-N 436.453 4.521 0 1 IJAF CCOC(=O)c1ccc([C@]2(C(F)(F)F)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)cc1 962636868 NNPLGPBCIJXVTP-JLCFBVMHSA-N 437.458 4.563 0 1 IJAF C[C@H](Oc1ccccc1F)[C@]1(C)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963170140 HYTQKKLSLKZADD-UYJYQFFCSA-N 431.813 4.780 0 1 IJAF CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC(=O)[C@]4(C)[C@H]3CC[C@@]21C 2356549788 KMZNDBXOFNLUAK-ZAYFQFDGSA-N 432.645 4.653 0 1 IJAF CC(C)(C)C(=O)N/C(=C/c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O 1485948 TZHPMUDTJGJDTC-LFIBNONCSA-N 435.307 4.834 0 1 IJAF CCN(CC)CCNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 4049116 KAZHCDVLIBSWTG-AHKZPQOWSA-N 441.575 4.903 0 1 IJAF COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2CC2CCCCCC2)cc1 13761534 VZYMQNGHMAKWDO-SANMLTNESA-N 436.504 4.940 0 1 IJAF O=S(=O)(c1ccc(-c2cc(C(F)(F)F)no2)s1)N1CC[C@H](c2ccccc2)C1 20581097 ZYOHMBNDXNBNKL-ZDUSSCGKSA-N 428.457 4.600 0 1 IJAF C[C@@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C\C=C3C[C@@H](O)C4(CO4)[C@H](O)C3)CCC[C@@]21C 28126477 NLUJULKLXDSMDP-LGQLOXHYSA-N 432.645 4.918 0 1 IJAF C[C@H]1CCC[C@H](C)N1CCCCCN1C(=O)[C@@H](c2cccc(C(=N)N)c2)Oc2ccccc21 34689164 OQIVOCNUKJDXKR-ZYLNGJIFSA-N 448.611 4.871 0 1 IJAF FC(F)(F)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccoc34)CC2)nc1 40976776 QJUIBOLEMOFYRT-UHFFFAOYSA-N 439.441 4.554 0 1 IJAF CN1CCC(COCc2cc(C(F)(F)F)cc(N3CC=CC3)n2)(c2ccc(F)cc2)CC1 43178341 QXVKDIRFPUDMDU-UHFFFAOYSA-N 449.492 4.796 0 1 IJAF CN(Cc1coc(-c2ccc(OC(F)(F)F)cc2)n1)[C@H]1CCN(Cc2ccccc2)C1 72102929 QGKXJSZGAWMSPR-FQEVSTJZSA-N 431.458 4.947 0 1 IJAF O=C(O)c1ccc(-c2ccccc2)cc1NS(=O)(=O)c1ccc(Br)s1 96905430 OOCFJUHOKTWQJR-UHFFFAOYSA-N 438.324 4.677 0 1 IJAF NC(=O)c1ccc(-n2cnc3ccc(F)cc32)cc1OCc1ccccc1C(F)(F)F 138477133 BTDUUVJWQSNJHE-UHFFFAOYSA-N 429.373 4.861 0 1 IJAF Cc1nc2ccc(C3CC3)nc2n2c(-c3cc(OC4CCOCC4)ccc3Cl)nnc12 145728679 SMENUBADTUWSQR-UHFFFAOYSA-N 435.915 4.737 0 1 IJAF CO[C@]1([C@@H]2CSC(=O)N2C)C[C@H]2C[C@@H](CC[C@H](C)/C=C\C=C/CC/C(C)=C\C(=O)O2)O1 169293051 DELQCWMNIIUJIV-YJJJFAHASA-N 449.613 4.856 0 1 IJAF Cc1ccc(C(=O)NCc2ccc(Cl)cn2)cc1Nc1nccc(-c2cccnc2)n1 169699777 YUMQJGMQXKDGMG-UHFFFAOYSA-N 430.899 4.569 0 1 IJAF COc1cc(CN(C(C)C)C(C)C)c2cc3n(cc-2c1=O)CCc1cc2c(cc1-3)OCO2 377848965 WMBCCSGJHMYXII-UHFFFAOYSA-N 434.536 4.532 0 1 IJAF O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc2nc([C@H](O)c3cccc(O)c3)[nH]c12 586893126 UFYMOIQGFPPSEY-LJQANCHMSA-N 427.382 4.621 0 1 IJAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4ccc(C(C)(C)C)nc4[nH]3)CC2)cc1 586955590 RZYFKHCYNRJMDP-UHFFFAOYSA-N 440.613 4.947 0 1 IJAF Clc1cnn(COc2cccc(-c3nc4c(Cl)c(Br)cnc4[nH]3)c2)c1 587082460 PSJFUBANOFLKSB-UHFFFAOYSA-N 439.100 4.927 0 1 IJAF COC(=O)c1ccc2nc(-c3ccc(-c4ccc(C(=O)O)cc4C)cc3F)[nH]c2c1OC 587144339 IRVRPEZRPLGACH-UHFFFAOYSA-N 434.423 4.838 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3cc(C(F)(F)F)ccc32)[C@H]1c1ccc(F)cc1 587332440 SHNAPPOUZNAQBM-SIKLNZKXSA-N 443.352 4.757 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)N(CC3CCC3)c3ccccc32)[C@@H]1c1ccc(F)cc1 587334715 FVPIKPJSNRXASU-SHQCIBLASA-N 443.474 4.932 0 1 IJAF CC1=C[C@@]2(CC(=O)N1Cc1ccco1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587337575 BJZYUGIFDWUXEA-NOZRDPDXSA-N 433.435 4.558 0 1 IJAF COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1cc(Br)ccc1O)[C@@H](C2)C3=O 587417458 KSSWIQNJZHALAR-MBSDFSHPSA-N 437.289 4.855 0 1 IJAF COc1cc2c3c(c1)O[C@@]1(c4cc(C)ccc4Oc4nc(C)c(C(C)=O)cc41)[C@@H](C2)C3=O 587435261 CSRZEHODGXTHEE-SIBVEZHUSA-N 427.456 4.707 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(Br)ccnc1Cl 587538211 DJDQBMAURUSAEE-CRAIPNDOSA-N 432.657 4.906 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccn2cc(Br)nc12 587543727 IUZLKEWTHMVELT-XLIONFOSSA-N 437.249 4.505 0 1 IJAF CC(C)(C)OC(=O)NC1([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CCCC1 587575479 CAHWVAUUVNRFMK-NQIIRXRSSA-N 425.481 4.560 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCCC(=O)O)(c2cc(F)cc(F)c2)N1 587730141 IRMNZPXFWTYJSB-YBTHPKLGSA-N 442.275 4.899 0 1 IJAF 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CC(C)(C)NC(=O)[C@@H](c1ccnnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1 95596897 TZXGZESALXRMTD-OAQYLSRUSA-N 434.540 4.670 0 1 IJAF CN(CCOc1ccc([C@H]2SCCC(=O)N2Cc2ccccc2)cc1)c1ccccn1 96906204 GXOXOBCKAMWNEK-RUZDIDTESA-N 433.577 4.761 0 1 IJAF O=c1oc2ccccc2c2c1[C@@H](c1c(O)oc3ccccc3c1=O)c1ccc(O)cc1O2 100529996 TVODDWXWBJZYQC-LJQANCHMSA-N 426.380 4.597 0 1 IJAF C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 135659587 FWCXELAAYFYCSR-PKDBZDIJSA-N 432.645 4.765 0 1 IJAF COc1ccc2cc(S(=O)(=O)c3ccc(NC(=O)/C=C/c4cccnc4)cc3)ccc2c1 142552006 HIPFAQFNHWZXTK-YIXHJXPBSA-N 444.512 4.728 0 1 IJAF N#Cc1ccc(Nc2ccc(S(=O)(=O)NCC3CC3)c(C(F)(F)F)c2)c(Cl)c1 145895535 OEAPZJRTUHPZNF-UHFFFAOYSA-N 429.851 4.662 0 1 IJAF CCn1c(C)c(-c2cnc(C)nc2OC[C@H]2C[C@@H]2c2ccc3ccccc3n2)ccc1=O 222636626 TXOORJQMBXKOSS-CTNGQTDRSA-N 426.520 4.673 0 1 IJAF CC1=C(C(=O)Nc2nc3ccccc3s2)[C@@H](c2ccc(C(F)(F)F)cc2)NC(=S)N1 299859917 IMWHOOFFUBJOLC-MRXNPFEDSA-N 448.495 4.747 0 1 IJAF 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0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)Nc2cc(Cl)c(Br)cc21 587456696 AIPIQLCYKINTKR-IBGZPJMESA-N 436.689 4.573 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cnc(Br)cc1Cl 587549731 XNTXDHMNQQBQMG-VQIMIIECSA-N 432.657 4.906 0 1 IJAF O=C(O)CCC1=COc2cc(F)ccc2[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587567707 BGIHASDWIUXWFU-DHLKQENFSA-N 448.402 4.530 0 1 IJAF C[C@H]1CN(Cc2ccccc2)C[C@@H](C)[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587579840 AATQNYSBIULDBR-LPGBLCNHSA-N 429.516 4.881 0 1 IJAF CCOC(=O)[C@@]1(c2ccc3c(c2)CCCC3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587597847 SEZYROGFYLELFN-HOFKKMOUSA-N 444.483 4.691 0 1 IJAF CCOc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OC(=O)CC 587599457 XJVNXAIYIUXMTR-RCZVLFRGSA-N 434.444 4.809 0 1 IJAF COc1ccccc1C(=O)C[C@]1(C(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587717300 FMWFJSHPCMJQGZ-YBTHPKLGSA-N 442.275 4.864 0 1 IJAF CCC[C@@]1(c2cc3c(cc2N)OCCO3)N[C@H](C)Cc2ccc(F)c(Br)c21 587747403 QDEMOZHFBNAFCN-GTJPDFRWSA-N 435.337 4.520 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cn(CCC(=O)O)c3ccccc23)N1 587756034 JHPPHNLTTNQFRD-DMZKTXOQSA-N 445.332 4.815 0 1 IJAF CCOC(=O)CCC(=O)c1cccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587799197 RAMFURGCROUBAS-XMHCIUCPSA-N 448.332 4.738 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(COc2ccc3ccc(=O)oc3c2)N1 587842049 OIAQRORERIDXEV-QKVFXAPYSA-N 432.289 4.523 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(COc2ccc3ccc(=O)oc3c2)N1 587842050 OIAQRORERIDXEV-XUSGNXJCSA-N 432.289 4.523 0 1 IJAF CCOC(=O)[C@@]1(c2ccc(SC)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587844663 LVGRDBKVRGXNEO-ODXCJYRJSA-N 438.362 4.651 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](/C(Br)=C\Nc2nccs2)N1 587852798 JDNULTIUWJUJDD-TVNIEYJASA-N 447.171 4.968 0 1 IJAF Fc1cccc2c1CCN([C@@H]1CCSC1)[C@@H]2c1c(Cl)cccc1N1CCOCC1 962710234 PNZIFNSTOMKGPI-MWTRTKDXSA-N 432.992 4.769 0 1 IJAF CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCNC(C)=O)[C@@H]2[C@@H]1O 1857629705 LNLIIQWRCOGRNI-GLWLTTTDSA-N 433.677 4.775 0 1 IJAF CCCOc1ncccc1-c1csc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)c1 1857745743 FJAKXUNYMMWRGL-UHFFFAOYSA-N 444.578 4.574 0 1 IJAF O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccccc3c2O)cc1 13440343 SZODDCZBJZECSE-UHFFFAOYSA-N 438.480 4.702 0 1 IJAF C[C@@H](C[C@@H](C(=O)O)N(C)C(=O)C[C@@H](C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl 14769857 HYTMKWWXLHMGOH-RNJXMRFFSA-N 435.990 4.691 0 1 IJAF biogenic CC[C@H](C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)[C@@H](C)CC 27314750 CAVRWRXTYNDIPD-BMHXQBNDSA-N 430.497 4.552 0 1 IJAF COc1nc(C/C=C(\C)C/C=C/C(C)=C/[C@H](C)[C@@H](O)[C@@]2(C)O[C@H]2C)c(C)c(O)c1OC 33955625 CEBWOMXCEYSUQN-LJZZZLCFSA-N 431.573 4.669 0 1 IJAF in-vitro C[C@H](OC(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C3CCCCCC3)C[C@@H]2N(C)C1)[C@@H](C)O 40373777 RPRVYTFKQFZVOD-ZTTBMTQGSA-N 438.612 4.809 0 1 IJAF C[C@@H]1C[C@@H](N(C(=O)/C=C/C(=O)O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1 49034336 FCEVNEIFHZUWND-ZCGNXWCTSA-N 440.499 4.841 0 1 IJAF CC[C@H](NC(=O)c1c([S@](C)=O)c(-c2ccccn2)nc2ccccc12)c1ccccc1 66098746 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Clc1cccc(CCNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)c1 203005772 ILEHVJFIVGBYJV-UHFFFAOYSA-N 433.741 4.891 0 1 IJAF N#Cc1cccc(-c2nn(Cc3ccc(F)cc3F)c3c2CN(C(=O)C2CCCC2)CC3)c1 204902071 RKVFAILLBWRFDQ-UHFFFAOYSA-N 446.501 4.823 0 1 IJAF O=C(Nc1ccc2c(c1)NC[C@@H](C(=O)O)O2)c1ccc(OCCCCc2ccccc2)cc1 299820827 CZJPOIIEHLJIPY-DEOSSOPVSA-N 446.503 4.598 0 1 IJAF Cc1cc(NC(=O)N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)c(C(=O)O)cn1 299832705 KGAYRJHUIIQQLX-QKDCVEJESA-N 433.430 4.765 0 1 IJAF O=S(=O)(CCc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1)c1ccc2c(c1)CCC2 586920643 OULRHRWGTFXSAZ-UHFFFAOYSA-N 428.863 4.740 0 1 IJAF CCOC(=O)[C@H]1C(=O)Cc2nc3cccc4c3c(c2[C@H]1c1ccccc1)-c1ccccc1C4=O 587105885 GOFANPJLLBRCSR-KCWPFWIISA-N 447.490 4.883 0 1 IJAF CCOc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(Br)c1OCC 587413800 QLLXSCWIUWRLQG-JLTOFOAXSA-N 433.298 4.744 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cnn(Cc2ccccc2Cl)c1 587548794 QOZHYJVPNIWFHP-XUZZJYLKSA-N 432.863 4.993 0 1 IJAF CCOC(=O)C[C@@]1(c2ccccc2OCC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587593968 GFBRKOFFAWSJFU-BVAGGSTKSA-N 448.471 4.601 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCOc3c(Br)cccc32)N1 587687195 YELHMMSSEXBTDN-MLCYQJTMSA-N 441.138 4.911 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H]3CC[C@H](C2)N3C(=O)OC(C)(C)C)N1 587774855 PNRSDQNQHYISTF-XLJMECGKSA-N 439.369 4.880 0 1 IJAF COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OC(=O)C(C)C 587804121 AZKNWKLHBRPXDL-MPBGBICISA-N 436.321 4.782 0 1 IJAF COc1ccc(Cc2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)cc1OC 587926694 LCYAIQLWCNLBJF-UHFFFAOYSA-N 431.208 4.832 0 1 IJAF Cc1ccc([C@]2(c3ccc(CN4CCC4)cc3)NCCc3c2c(C(C)C)nn3C)cc1C 962923429 YXBNIYBEGQJZBW-NDEPHWFRSA-N 428.624 4.804 0 1 IJAF COc1ccc(OC)c([C@@]2(CC(=O)C(F)(F)F)c3c(F)cccc3C[C@H]3CCCN32)c1 963098672 GWJVPMAGILIVJP-QRQCRPRQSA-N 437.433 4.629 0 1 IJAF Cc1ccc(-n2ncc([C@H]3N[C@@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)c2C)cc1 963187758 SSUAYLANTSBSFA-UXHICEINSA-N 449.860 4.850 0 1 IJAF c1ccc(CSc2nc(N3CCOCC3)c3nc(Nc4ccccc4)sc3n2)cc1 1772610957 UHZZLVIWPKOAKZ-UHFFFAOYSA-N 435.578 4.959 0 1 IJAF O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1 1857651070 FYFRBINMOSSLGZ-UHFFFAOYSA-N 432.351 4.682 0 1 IJAF Cc1ccc(O[C@H]2C[C@@H](n3cnc4ncnc(Cl)c43)O[C@@H]2Oc2ccc(C)cc2)cc1 1650309 CSDLBWYBGLSQRE-YDHSSHFGSA-N 436.899 4.868 0 1 IJAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 4049675 WBPXOQWSJHWEAW-DPRQWMOBSA-N 440.543 4.865 0 1 IJAF C/C=C(\C)C(=O)N1C[C@@H](OCCCC)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C1CCCCC1 4547136 SYNUTXCSNUKBNN-FYNGEKFISA-N 432.649 4.994 0 1 IJAF CNC1=Nc2ccc(N(C)Cc3ccc(S(=O)(=O)c4ccccc4)cc3)c3cccc1c23 13450129 AROWYQMYMDLSEJ-UHFFFAOYSA-N 441.556 4.920 0 1 IJAF NS(=O)(=O)c1ccc(-c2[nH]c3ccc(Br)cc3c2-c2ccccc2)cc1 13477383 BKVFZJIRCUBYGE-UHFFFAOYSA-N 427.323 4.912 0 1 IJAF CN1c2ccc(Cl)cc2C(c2ccccc2)=NC[C@H]1CCNC(=O)c1ccccc1F 13525988 CWIDSVJPJSNWJJ-LJQANCHMSA-N 435.930 4.955 0 1 IJAF O=C(O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)NCC12CC3CC(CC(C3)C1)C2 13755778 LJICKOHUCGTRKC-RLJAIPBVSA-N 441.571 4.927 0 1 IJAF COc1ccc([C@H]2CN(C)Cc3cc(OCCCN4CCC(F)(F)CC4)ccc32)cc1 28818035 BSDHAHZVUCTDKG-XMMPIXPASA-N 430.539 4.773 0 1 IJAF COc1ccc(C)c(C(C)(C)C[C@](O)(Cn2ccc(=O)c3ccccc32)C(F)(F)F)c1 34633695 NZKHJRBHEWBIFL-QHCPKHFHSA-N 433.470 4.980 0 1 IJAF COc1ccc(CN2CCO[C@]3(C2)CC(C)(C)Oc2ccc(Br)cc23)cc1 40379650 CAUAOHQATUUXHP-QFIPXVFZSA-N 432.358 4.747 0 1 IJAF COc1cc(Cl)c(-c2nnc(NC(=O)c3ccc4c(c3)OCCO4)s2)c(Cl)c1 43018751 JNQZRPXFHPGZLH-UHFFFAOYSA-N 438.292 4.544 0 1 IJAF Fc1cccc(CCNc2ncnc3c2nc(CCc2ccccc2)n3C[C@H]2CCCO2)c1 82179655 CBZXMZMHYHTCTP-JOCHJYFZSA-N 445.542 4.584 0 1 IJAF CC(C)OC(=O)[C@H]1C[C@@H]2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]1N2C 95607352 ZWDUVGVCDMVALX-CWBXHPNXSA-N 429.507 4.874 0 1 IJAF COc1ccc(N2C(c3ccccc3)=C(c3ccccc3)[C@H]3c4nnc(C)n4C=N[C@@H]32)cc1 98084937 COARUJRCBKZHAP-AOYPEHQESA-N 433.515 4.984 0 1 IJAF O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(C2=NO[C@@H](c3ccc(F)cc3)C2)cc1 103215513 MTYPXNULIDDLQT-HXUWFJFHSA-N 439.393 4.932 0 1 IJAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2ccc(Cl)cc2)[C@]12C(=O)Nc1ccccc12 137430096 MYKNQGFFPPKBHQ-SLSDLSHTSA-N 448.906 4.655 0 1 IJAF Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)c(F)c3)c12 142406381 RQNWXGYUSGVYME-UHFFFAOYSA-N 446.486 4.855 0 1 IJAF O=C(Nc1ccc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)cc1)c1ccncc1 142699024 YAEJPLJOPMZJHJ-UHFFFAOYSA-N 431.459 4.701 0 1 IJAF COc1cccc2c(C(=O)N[C@H]3C(C)(C)[C@H]4CC[C@@]3(C)C4)c(C)n(CCN3CCCC3)c12 169322968 JNOBXWYKDSWKHL-BYGVMDBSSA-N 437.628 4.999 0 1 IJAF COc1ccccc1[C@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2cscn2)cc1 169696125 OFNMSFCYDODDPE-GOTSBHOMSA-N 448.544 4.707 0 1 IJAF c1cc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)ccc1CN1CCCCC1 220704454 QLADKQSPDYCWLO-QHCPKHFHSA-N 433.625 4.926 0 1 IJAF COc1ccc(C[C@H](N)COc2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)cc1 223664773 WTNLWWDWBPIQJO-SFHVURJKSA-N 446.576 4.590 0 1 IJAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 255210900 FWCXELAAYFYCSR-AKVJWWRQSA-N 432.645 4.765 0 1 IJAF C[C@@H]1c2nc(NC(=O)NCc3ccccc3)sc2C[C@@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12 261103998 HAYLXMJXGUPQAZ-RSJAXJCHSA-N 439.581 4.718 0 1 IJAF Cc1nc([C@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2cc(N)ncc2[nH]1 587119732 VNMZZKVLLONVRT-SECBINFHSA-N 447.490 4.868 0 1 IJAF CCOC(=O)CNc1ccc(-c2nc3c(C(F)(F)F)c(Br)ccc3[nH]2)cc1 587227088 JRGABCKABSLBRD-UHFFFAOYSA-N 442.235 4.986 0 1 IJAF CCOC(=O)C[C@]1(Cc2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345159 DZMVAEGCESOGFV-AHWVRZQESA-N 434.463 4.825 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1coc3cc(Br)ccc3c1=O)CC2=O 587458756 UEKCJFIAQPPQKL-LJQANCHMSA-N 429.266 4.920 0 1 IJAF O=C(O)CC[C@@]1(c2ccc3c(c2)CCC3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587605223 YKTUKWYEGPBOQP-BVAGGSTKSA-N 430.456 4.603 0 1 IJAF C[C@]1(CCc2ccc(OC[C@@H]3CO3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587619846 ZZLKLTVNSWWCDJ-GVCORALISA-N 432.472 4.523 0 1 IJAF CC(=O)Nc1ccc2nc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)ccc2c1 587745972 XZWGBMOOTQRTCC-WIUDPPPLSA-N 428.305 4.718 0 1 IJAF COCCn1cc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587755976 IXIWZICVEKACIR-RCDICMHDSA-N 431.349 4.987 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@H]2CCCN2C(=O)OC(C)(C)C)N1 587762857 UWLDYOKOKVFIOI-XSXHMXBXSA-N 427.358 4.737 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(-c3cnn(C)c3)cc3ccccn23)N1 587767342 ALZQKIQIKMUCSM-ASSNKEHSSA-N 439.332 4.865 0 1 IJAF COc1cccc([C@@]2(c3cccnc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587774953 OPWXOUPZEXWNJP-FPTDNZKUSA-N 427.317 4.818 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(C(=O)OC(C)(C)C)CC23CC3)N1 587776245 VTYOODZEGCAZKZ-YEJXKQKISA-N 439.369 4.739 0 1 IJAF CC(C)Oc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1Cl 962629950 GTJLXCCJNZEGDG-AEFFLSMTSA-N 429.822 4.714 0 1 IJAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@]3(CCc4c3[nH]c3ccc(Cl)cc43)N12 962662719 JCFXLATZUYYDCG-DQEYMECFSA-N 431.923 4.658 0 1 IJAF CC[C@@]1(c2ccc[nH]2)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963018859 LOFPXDHYLPFIPU-CJFMBICVSA-N 447.922 4.955 0 1 IJAF CN1C(=O)C[C@@H]2CN[C@H](c3ccc(-c4ccc5c(c4)OCCCO5)cc3)c3cccc1c32 963030705 OGCGTIUHHLBMDW-NFQMXDRXSA-N 426.516 4.658 0 1 IJAF Cc1ccnc2c1CCN[C@]2(c1cc(C(=O)Cc2ccccc2)c[nH]1)C(Cl)(Cl)Cl 963070957 IGCPBUYYVPLZLR-NRFANRHFSA-N 448.781 4.903 0 1 IJAF COc1cc([C@@H]2N[C@@H](C)Cc3c(OC)ccc(OC)c32)ccc1OCc1cccs1 963603994 CVOQHSQQLVKDNM-OWJWWREXSA-N 425.550 4.977 0 1 IJAF CCOc1ccc(F)cc1[C@@H]1C[C@H]1CNCCCSc1nnc(-c2ccccc2)n1C 1857618242 AARWZLCCVAYIQN-AZUAARDMSA-N 440.588 4.895 0 1 IJAF O=C(NCCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21)C1CCC(F)(F)CC1 1857746289 OTFQTDPYGBNKCI-OLKYXYMISA-N 449.630 4.603 0 1 IJAF COCc1cc(C[C@@H]2CC[C@@H](O)[C@H](CN(CC3CCCCC3)CC3CCCCC3)O2)no1 2356287982 TVVRRLPMVLQEIK-DMDYGQEQSA-N 448.648 4.735 0 1 IJAF CC1=C[C@H](O)[C@H]2[C@](C)(CC[C@H]3C(C)(C)C(=O)CC[C@]32C)[C@@]12Cc1c(c(C)c(C)oc1=O)O2 2356717822 FORDHAJROPSPER-VPQKSYHYSA-N 440.580 4.679 0 1 IJAF CCOC(=O)c1cccn1[C@H]1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2ccc(F)cc21 206033080 JBCBQVJQERGAQC-HXUWFJFHSA-N 446.400 4.959 0 3 IJAF COc1ccc([C@H]2C[C@@H](c3ccc(OCc4ccccc4)cc3)n3nc(N)nc3N2)cc1 2472318 LJMVMBUQIYPDMW-PKTZIBPZSA-N 427.508 4.594 0 1 IJAF Cc1ccnc(N2CCN(CCc3c(C)n4c5c(cc(C(=O)C(C)C)cc35)CCC4)CC2)c1 13740428 NDBQZFRSLADIGF-UHFFFAOYSA-N 444.623 4.803 0 1 IJAF CNC(=O)Oc1cccc(CN(C)CCCOc2ccc(C(=O)c3ccccc3)cc2)c1 13864709 NWPIUZHAZCZQMX-UHFFFAOYSA-N 432.520 4.537 0 1 IJAF FC(F)(F)c1cc(COC[C@H](c2ccccc2)N2CCNCC2)cc(C(F)(F)F)c1 22926697 BUBWRIVYXMCTAG-LJQANCHMSA-N 432.408 4.887 0 1 IJAF CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)[C@@H](Cc1nnn[nH]1)c1ccccc1-2 27743519 DYYWUYUUDYPWON-QFIPXVFZSA-N 435.535 4.527 0 1 IJAF CC(C)CN1CCN(c2nc3c(S(=O)(=O)c4cccc5ccccc45)cccc3o2)CC1 40862828 PSKTXQVQPWLKEY-UHFFFAOYSA-N 449.576 4.592 0 1 IJAF Cc1ccccc1[C@@H]1CCc2c(C(=O)NC[C@H]3CCCCO3)cc3c(nc(C)n3C)c2O1 49113164 PAUNOOYWLUPBAU-JPYJTQIMSA-N 433.552 4.555 0 1 IJAF CN(C)CCCNc1nc(NCCC2=CCCCC2)nc(NCCC2=CCCCC2)n1 73200510 DGJGVBXSAKSZDP-UHFFFAOYSA-N 427.641 4.840 0 1 IJAF Cn1cc(-c2ccc(CN3C(=O)[C@@]4(CCN(C5CCCC5)C4)c4ccccc43)c(F)c2)cn1 95591856 FYCQECDOZNORPN-HHHXNRCGSA-N 444.554 4.659 0 1 IJAF Cc1nn(-c2cc(NC(=O)Nc3ccccc3)c(Cl)cc2Cl)c(=O)n1C(F)F 103210979 ODPZMXJZQIPGAY-UHFFFAOYSA-N 428.226 4.688 0 1 IJAF Cc1ccccc1[C@H]1CN(C(=O)c2cc(-c3ccc(F)cc3)on2)[C@@H](CC(C)C)C(=O)N1 103265410 PAJLMXYHKQALGH-YADHBBJMSA-N 435.499 4.517 0 1 IJAF COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(C(=S)Nc3ccc(C)cc3)CC1)C2 103277301 CECDOMGYOWKXDW-IBGZPJMESA-N 438.593 4.866 0 1 IJAF COCC1=CN(C(C)(C)c2cc(Cl)cc(Cl)c2)C(=O)[C@]1(C(=O)OC)c1ccccc1 103283086 DVWGAZMRWCJHSK-QHCPKHFHSA-N 448.346 4.712 0 1 IJAF CCc1cccc(Cl)c1COc1ccc2c(c1)OCC21CCN(C[C@@H](C)C(=O)O)CC1 113583126 JPRIVCDZONFDFN-QGZVFWFLSA-N 443.971 4.928 0 1 IJAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@H]1[C@H]2C 118936973 BQNMOLSYHYSCMS-MSIKHQTJSA-N 432.645 4.765 0 1 IJAF endogenous,in-man NCC1(c2ccc(-c3c(O)cc(Br)c4[nH]c(=O)c5sccc5c34)cc2)CC1 165496809 KHUFWDFWGKSRDR-UHFFFAOYSA-N 441.350 4.868 0 1 IJAF Cc1cc(Cn2nc(C)c(CC(=O)O)c2C)ccc1NC(=O)c1ccc(C(F)(F)F)cc1 168919983 NEYMQTKWHYXCDF-UHFFFAOYSA-N 445.441 4.755 0 1 IJAF O=C(O)CCC/C=C1\C[C@@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)[C@H]3Cc4ccc(Cl)cc4C3)[C@@H]2C1 169369767 QITJIXDMDDJSSE-WMIWIFQWSA-N 430.972 4.560 0 1 IJAF Cc1nn(Cc2ccc(NC(=O)c3oc4c(F)cccc4c3C)cc2)c(C)c1CC(=O)O 169703173 FVARTKBIOKOTPM-UHFFFAOYSA-N 435.455 4.621 0 1 IJAF O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cc(Cl)ccc1Cl 205732982 NUQYRGDJLRTYKO-UHFFFAOYSA-N 442.349 4.781 0 1 IJAF N=c1n(CCCOc2ccc(Cl)cc2Cl)c2ccccc2n1CCn1ccnc1 299821469 KGOSVYBJHCSTLB-UHFFFAOYSA-N 430.339 4.595 0 1 IJAF COC(=O)CCCN[C@H]1CC[C@H](c2cc3c(-c4cc(F)ccc4OC)ccnc3[nH]2)CC1 473163024 ZXOSDMFXEYCJNH-SAABIXHNSA-N 439.531 4.947 0 1 IJAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3c(C)c(C)c(Br)cc3[nH]2)cc1 586934974 DYFXVYAMJQRCGX-NSHDSACASA-N 436.375 4.686 0 1 IJAF CC1(C)COC2(C[C@@H]3Cc4nc5ccc(O)c6c5c(c4[C@@H]3C2)-c2ccccc2C6=O)OC1 586991861 QNKKXELZWGLFNY-WMLDXEAASA-N 427.500 4.971 0 1 IJAF CCOc1ccccc1[C@](N)(c1nc2cc(Br)cc(F)c2[nH]1)C(F)(F)F 587093899 ZRHKETPRJZRVQS-INIZCTEOSA-N 432.215 4.628 0 1 IJAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(OCc3ccccc3)cc2[nH]1 587202177 GHPSPSDYSNTOTJ-QFIPXVFZSA-N 445.475 4.584 0 1 IJAF CCOC(=O)C(Cc1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1)C(=O)OCC 587362313 JBKVCBQHOJGONW-UHFFFAOYSA-N 447.487 4.942 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCCOC)c(Br)c1)CC2=O 587457207 WIDQFTBWPQEWMT-HXUWFJFHSA-N 435.314 4.839 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(N3CCN(CC)CC3)cc1Cl)CC2=O 587463402 WLUGFOHAYMQMAK-QHCPKHFHSA-N 428.960 4.847 0 1 IJAF C[C@H]1CN(CCOc2ccccc2[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)C[C@@H](C)O1 587515832 WDHVPNYJRIMUNN-ANSQWYIGSA-N 435.564 4.760 0 1 IJAF COC(=O)c1ccc2c([C@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c[nH]c2c1 587591774 WXMNFWOPNQOZSC-BWKNWUBXSA-N 429.428 4.537 0 1 IJAF COc1cc(Br)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1O 587679769 SFWZSMOHTUPIDI-WNWIJWBNSA-N 445.126 4.689 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Cl)cc2)(c2ccn(C)n2)N1 587702978 PZXDTUOWERXHNO-MPBGBICISA-N 434.740 4.801 0 1 IJAF CCOC(=O)[C@@]1(c2ccc(Cl)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587705155 WWDQACBUWOGVMJ-WLRWDXFRSA-N 426.713 4.583 0 1 IJAF COc1cccc([C@]2([C@@H](C)CN(C)C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587739913 IJFYMUWENSRNNI-KIMHZCHSSA-N 435.381 4.572 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2OCCN2CCCC2)N1 587766449 NHRIHSYKOJPIKT-OYHNWAKOSA-N 433.365 4.686 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@H]3CC[C@H]2N3C(=O)OC(C)(C)C)N1 587768459 KEHPHROANHVPGF-LCPOFBJFSA-N 439.369 4.880 0 1 IJAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@H]1c1cnc(-c2ccco2)nc1 961748159 IPRAXYXYVCCNLP-QFIPXVFZSA-N 432.524 4.977 0 1 IJAF COc1ccc(NC(C)=O)cc1[C@@]1(C)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962639256 LEEMUIRJWFGXTP-RBJSKKJNSA-N 441.575 4.664 0 1 IJAF COc1ccc(Cl)c2c1CCN[C@@]2(c1cccc(CN2CCOCC2)c1)C1CCCC1 963271039 SBTQBHMSYDFMLY-AREMUKBSSA-N 441.015 4.760 0 1 IJAF COc1ccccc1-c1cc(N(Cc2ccccn2)Cc2ccccn2)nc(SC)n1 1857553597 RQAXBVIOMIUNOT-UHFFFAOYSA-N 429.549 4.871 0 1 IJAF CC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccc3)CC2)C1 1857564894 PZQAIPWCFHKCFU-CYWCHRQTSA-N 436.943 4.888 0 1 IJAF O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2CCc2ccccc2)cc1 1857763394 UHFZARZDGRCQAL-JOCHJYFZSA-N 448.906 4.634 0 1 IJAF CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C[C@@]45OC[C@@]3(CC[C@]12C)[C@H]4CC[C@H](O)C5(C)C 2356485396 FGMDCYOFHYPQLK-ISSBNPATSA-N 430.629 4.960 0 1 IJAF COC(=O)[C@]1(C)C[C@H](OC(C)=O)C=C2[C@@H]1CC[C@H](C)[C@]2(C)CC[C@@H](C)CCOC(C)=O 2356522376 FTDJDSZKDUKGMD-MVXPVLKPSA-N 436.589 4.849 0 1 IJAF CC(=CCN1CN(C)c2ncnc(N)c21)CC[C@@]1(C)[C@@H]2CCC=C(CO)[C@]2(C)CC[C@H]1C 2356782542 FNNGFBVJNBBRIH-CZOQGKOKSA-N 439.648 4.770 0 1 IJAF O=C(NCc1ccc(F)cc1)c1cc([C@H]2CCCCN2C(=O)CCCc2ccccc2)on1 61926276 UWYMNRQWXYYDSW-HSZRJFAPSA-N 449.526 4.820 0 3 IJAF CC(=O)c1cccc(-c2ccnc3c2C[C@H](C(=O)Nc2cccc(OC(F)(F)F)c2)O3)c1 61926777 AJFNOQACQPVCHG-HXUWFJFHSA-N 442.393 4.792 0 3 IJAF Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(N3CCCNCC3)cc2)cc1 12353885 CDOZTSKYNUHWTK-LOSJGSFVSA-N 434.561 4.865 0 1 IJAF O=C(Nc1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1)C1CCOCC1 13684492 KGTWDYAHTNDESB-UHFFFAOYSA-N 425.492 4.566 0 1 IJAF O=C(CN1C(=O)CS[C@H]1c1ccccc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 28397954 VTOLCEYADAQBLM-KRWDZBQOSA-N 448.388 4.937 0 1 IJAF O=C(NC[C@H]1CCCN(C2CCN(CC3CCCCC3)CC2)C1)c1ccc2ncccc2c1 28472194 JWJCLXLJNHPBMJ-HSZRJFAPSA-N 448.655 4.721 0 1 IJAF N[C@H](CNc1ncc(-c2ccc3cncnc3c2)s1)Cc1ccc(C(F)(F)F)cc1 43154090 UKXIKQXJARSCKC-KRWDZBQOSA-N 429.471 4.754 0 1 IJAF CC(=O)Nc1nc(C(=O)Nc2cccc(-c3ccc4c(cnn4CC4CC4)c3)c2)cs1 45210322 VGDMAYHZTCJORS-UHFFFAOYSA-N 431.521 4.781 0 1 IJAF COc1ccccc1NC(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(/C=C/c2ccccc2)cc1 100107608 UASFQLKFJHZRHO-YONSNLSASA-N 425.532 4.837 0 1 IJAF CN(C)C(=O)OC1=C(c2cccc3ccccc23)Oc2cc(C(=O)O)ccc2[N+]2=C1CC=C2 101021288 AQLPYRHEOBINST-UHFFFAOYSA-O 441.463 5.000 0 1 IJAF Cc1cccc([C@@H](C(=O)NC(C)C)N(C(=O)c2nnsc2C)c2ccc(C)c(F)c2)c1 103222115 ZBKMTKVPUKBUGK-NRFANRHFSA-N 440.544 4.515 0 1 IJAF COc1cc(-c2nc(Nc3cccc(C(F)(F)F)c3)n(C)n2)ccc1-n1cnc(C)c1 141963721 RVBYMKGPNMOQRB-UHFFFAOYSA-N 428.418 4.747 0 1 IJAF O=C(NCCCCCCNC(=O)N1Cc2ccccc2C1)c1cccc(OC(F)(F)F)c1 167167238 WJSULGDYRVXCBS-UHFFFAOYSA-N 449.473 4.601 0 1 IJAF CCC(=O)[C@H]1[C@@H](c2ccc3ccc(I)cc3c2)C[C@@H]2CC[C@@H]1N2C 169367089 XESVDTJFBSOHPO-JTJHWIPRSA-N 433.333 4.990 0 1 IJAF COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)C(=O)C(=O)N2c2cccc(Cl)c2)c(OC)c1 169687597 OFAGHXOAIOEOCU-FCHUYYIVSA-N 449.890 4.513 0 1 IJAF COc1ccc(-c2oc3cc(OCC=C(C)C)cc(OC)c3c(=O)c2OC)cc1OC 203529220 KAWFAXXLELQHMJ-UHFFFAOYSA-N 426.465 4.839 0 1 IJAF COc1cc(F)ccc1Oc1nc2ccccc2nc1C(=O)Nc1ccc2cn[nH]c2c1 220938861 HTUNANDXFNWSKX-UHFFFAOYSA-N 429.411 4.698 0 1 IJAF COc1ccc(-c2c(C(=O)Nc3ccncc3)noc2-c2cc(Cl)c(O)cc2O)cc1 299838730 QWXFJSQDZDYGBJ-UHFFFAOYSA-N 437.839 4.729 0 1 IJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@]45CCC[C@H]4[C@H]4CC[C@H]5C4)[nH]c3c2)cc1 586890170 NLRKHTGYZJQAKI-LCJHSDAGSA-N 437.565 4.840 0 1 IJAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cccc(Cl)c2[nH]1 586978401 QWWKUANOHTVJCX-NSHDSACASA-N 445.542 4.689 0 1 IJAF Cc1nc(COc2cccc(-c3nc4cc(I)cnc4[nH]3)c2)cs1 587020231 IWISFQXLGGYYJO-UHFFFAOYSA-N 448.289 4.573 0 1 IJAF COc1ccc(-c2nnc(-c3ccc4nc(Cc5csc6nccn56)[nH]c4c3)o2)cc1 587040754 PQEPGOZJHMUMKR-UHFFFAOYSA-N 428.477 4.589 0 1 IJAF Cc1nc(NCCCC(=O)O)sc1-c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587102136 RKXHMJNVICEIHH-UHFFFAOYSA-N 443.528 5.463 0 1 IJAF C=CN1CCCC[C@H]([C@@]2(C3CC3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O 587336915 ANIWDOFDOQKZQS-POGFHVCPSA-N 435.495 4.811 0 1 IJAF CCCc1c(O)ccc2c1O[C@](CC(=O)C(=O)OCC)(c1c(C)cc(C)cc1C)CC2=O 587483321 QAZBNRDNFZQMEO-AREMUKBSSA-N 438.520 4.653 0 1 IJAF CCOC(=O)[C@]1(c2cccc(Br)c2F)CC(=O)c2ccc3c(c2O1)CCCC3 587503980 LLBSFYRUKBMHIT-JOCHJYFZSA-N 447.300 4.891 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(Br)cnc1Cl 587543192 IBSCMFJWFOUYIP-CRAIPNDOSA-N 432.657 4.906 0 1 IJAF Nc1ccc2c(c1)[C@]1(C=C(C(F)(F)F)O2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587559224 ZRGODCBJGYGQLT-KNQAVFIVSA-N 441.361 4.670 0 1 IJAF COc1cc2c(cc1OC)[C@@]1(CC(C)(C)O2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587619716 YWZGQGVEUFIDMQ-BKMJKUGQSA-N 448.471 4.828 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Cl)ncnc2N2CCCCC2)N1 587708557 YXJAOYMUEUMUHT-GTNSWQLSSA-N 439.760 4.646 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2ccc(F)cc2)(C(F)F)N1 587723230 VWABPAYSJOMXFF-GIGQVBGESA-N 430.239 4.995 0 1 IJAF Cc1cc(Cl)nnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1 653665752 BLYGBTJJUCYVKJ-UHFFFAOYSA-N 446.894 4.759 0 1 IJAF COc1cccc2cc3c(nc12)[C@@](C[C@H](C)C(=O)O)(c1cccc(C(F)(F)F)c1)NCC3 963035603 OCLIQUSKWZZAPZ-LFVRLGFBSA-N 444.453 4.762 0 1 IJAF COc1cccc2cc3c(nc12)[C@H](c1csc(N(C(C)=O)c2ccc(F)cc2)n1)NCC3 963062451 CXSZTQFUPVVMKJ-QHCPKHFHSA-N 448.523 4.759 0 1 IJAF CCOC(=O)C[C@@]1(CSCC)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963816566 DXPWJMBNNBWDSW-VWLOTQADSA-N 438.593 4.794 0 1 IJAF Cc1cc(C(C)C)nn1CC(=O)Nc1cncc(C(=O)c2cn(C(C)C)c3ccncc23)c1 1772631287 YOAJOVDAJOYAEH-UHFFFAOYSA-N 444.539 4.510 0 1 IJAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CNc2ccc(-c3ccccn3)cc2)cc1 1772649356 KPRGCDBKEHGPSX-UHFFFAOYSA-N 447.564 4.512 0 1 IJAF CC(C)N1CCc2c(sc(NC(=O)CCN3CCC3)c2-c2nc3ccccc3s2)C1 1857584043 GBPBEKZAKPBLHD-UHFFFAOYSA-N 440.638 4.826 0 1 IJAF CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356734205 XOUZTYUNBKJPDT-WXQXUTJLSA-N 436.677 4.525 0 1 IJAF O=C1C[C@H](c2ccccc2Cl)C2(C(=O)NC(=S)N=C2O)[C@@H](c2ccccc2Cl)C1 1866514 FEPIIKKLJAZGOK-HUUCEWRRSA-N 447.343 4.581 0 1 IJAF NC1=N[C@](c2ccc(OC(F)(F)F)cc2)(c2cccc(CCC3CC3)c2)C2=NCCCN12 35998157 HAEYOFDFQFNGQU-HSZRJFAPSA-N 442.485 4.604 0 1 IJAF COc1cc(-c2nn(-c3ccccc3)c3nnc(-c4ccccc4)nc23)cc(OC)c1OC 40918727 CZXDYDMQAAPPBZ-UHFFFAOYSA-N 439.475 4.570 0 1 IJAF Cc1nc2c(Oc3cccc(NC(=O)c4cccc(C(C)(C)C)c4)c3)cc[nH]c-2nc1=O 58541142 QYVNWNMUPGUBQA-UHFFFAOYSA-N 428.492 4.920 0 1 IJAF Fc1ccc(CCNc2ncnc3c2nc(-c2ccccc2)n3CCN2CCCCC2)cc1 82186977 XWVKKCMVFWGPQG-UHFFFAOYSA-N 444.558 4.773 0 1 IJAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3ccc(Cl)cc3)CC2)CC1)c1cccs1 101256249 BMOMPPTVRLYMKB-PUZFROQSSA-N 432.033 4.902 0 1 IJAF COP(=O)(OC)[C@H](OC(=O)COc1ccc(F)c(Cl)c1)C(Cl)(Cl)Cl 103209091 JVAZOWYIKUCXLB-NSHDSACASA-N 444.006 4.583 0 1 IJAF C[C@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@H]1[C@H]2C 119189412 BQNMOLSYHYSCMS-AUIIYSQBSA-N 432.645 4.765 0 1 IJAF in-man Cn1c(=O)ccc2c(NC(=O)N[C@@H]3C[C@](C)(C(F)(F)F)Oc4ccccc43)cccc21 143503863 YVSHAFFTCLXUOW-IIBYNOLFSA-N 431.414 4.505 0 1 IJAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2cc(Cl)cc(Cl)c2[nH]1 586945996 PESMUVAYXJYMQC-UHFFFAOYSA-N 428.322 4.670 0 1 IJAF O=C(Cc1ccsc1)N1[C@H](c2nc3cc(Br)ncc3[nH]2)C[C@@H]2CCCC[C@H]21 587026712 MHKKFIQLQUSLHN-XKQJLSEDSA-N 445.386 4.857 0 1 IJAF Cc1c(-c2nc3c(Cl)c(Br)cnc3[nH]2)nnn1Cc1ccc(Cl)cc1 587074077 QUWMEIBUJGKTHE-UHFFFAOYSA-N 438.116 4.642 0 1 IJAF C[C@@]1(c2ccccc2N2CCOC2=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338130 CLGXKGUSGAMJNH-DHLKQENFSA-N 433.435 4.762 0 1 IJAF CCCc1c(O)ccc2c1O[C@](C)(CCc1c(C)[nH]c3ccc(OC)cc3c1=O)CC2=O 587490882 PSXVBNHGARKIIK-AREMUKBSSA-N 435.520 4.860 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(F)cc2)(c2c[nH]c(C(=O)O)c2)N1 587732264 JCARVABVVBUHMI-WSVYEEACSA-N 447.279 4.580 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1cccc(N)c12 587748140 UYTRFWLIMWZDKR-SFDCACGMSA-N 437.312 4.541 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3CC[C@H]2CN3C(=O)OC(C)(C)C)N1 587766105 FHAUSNRTGPZDLM-HWXRSXNUSA-N 439.369 4.737 0 1 IJAF COc1cc(SC)c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587848741 XRIZCVJSNSRQIF-DGIBIBHMSA-N 426.351 4.951 0 1 IJAF CC(C)(C)Oc1cc(Cc2ccccc2)c(O)n1-c1cc(C(=O)O)ncc1Br 587939114 IHUKAFLFDUJPHO-UHFFFAOYSA-N 445.313 4.807 0 1 IJAF COc1cccc(-c2cc(O)n(-c3nn(COc4ccccc4F)cc3Cl)c2O)c1 587944584 CSKIXDNFNAKFMP-UHFFFAOYSA-N 429.835 4.590 0 1 IJAF CCOC(=O)c1ccc([C@@H]2CCC[C@]3(C2)c2c(ccc(OC)c2OC)C[C@H](C)N3C)o1 962639124 XZMZRWDZBZPGHK-UVNWJPITSA-N 427.541 4.903 0 1 IJAF COc1cc(OC)cc([C@@]2(CCC3OCCCO3)c3c(F)cccc3C[C@H]3CCCN32)c1 963098533 GNGROMQRGCCHFN-IBVKSMDESA-N 441.543 4.650 0 1 IJAF Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CCC[C@H]3C(=O)O)nc2)c1 1772616812 BSTCGLHFUHSARU-KRWDZBQOSA-N 443.429 4.663 0 1 IJAF C=CC(=O)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1 1857642980 YGJDFQWSGOBKQW-UHFFFAOYSA-N 431.458 4.917 0 1 IJAF CC1=C[C@H](C(=O)c2c(O)ncc(-c3ccc(O)cc3)c2O)[C@H](C=CCO)[C@@H]2C[C@@H](C)CC[C@@H]12 2356508867 SXNAFBWBFSABTB-RMGTVLPZSA-N 449.547 4.841 0 1 IJAF CCO[C@H](C=CC[C@@H](C[C@H](CC)c1ccc(O)cc1)S(=O)(=O)O)c1ccc(O)cc1 2356840755 MUEMLSOZJXYVCR-PDIWNELESA-N 434.554 4.962 0 1 IJAF C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cccc2ccccc12 4055023 BSAJKNILPLUGQZ-OAEOJWKDSA-N 435.955 4.651 0 1 IJAF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)N(C)C 4294961 IZUQSLVMCWDUJT-OALUTQOASA-N 441.366 4.568 0 1 IJAF C[C@]12CC[C@]3(C1)[C@@H](C[C@@H](OC(=O)c1ccccc1)[C@@H]1[C@]3(C)CCC[C@@]1(C)CO)C[C@H]2O 25989961 GRHQTTJLYWYUIY-XDZPFWESSA-N 426.597 4.978 0 1 IJAF O=C(NN1CC=C(c2ccc3[nH]cc(CCN4CCCC4)c3c2)CC1)c1ccc(Cl)cc1 27847270 YPTSQCNBYMKHHX-UHFFFAOYSA-N 448.998 4.894 0 1 IJAF CC(=O)N1CC[C@H](C)c2cccc(CCN3CCN(c4nsc5ccccc45)CC3)c21 28527652 GHUSLXGCIAVXOA-SFHVURJKSA-N 434.609 4.521 0 1 IJAF CCc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(Br)c(C)[nH]c12 29128278 DPNUTJPFIIVWDO-UHFFFAOYSA-N 429.362 4.819 0 1 IJAF CC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CCN(C)C)c1=O 29208827 CNYCNXINDBJERZ-UHFFFAOYSA-N 430.335 4.648 0 1 IJAF Cn1cc([C@@H](C(=O)N/C=C/c2ccc(F)c(F)c2)[P@](C)(=O)O)c2cc(Cl)ccc21 40753253 YSTBMZYRZAUFPV-UCFODXPJSA-N 438.798 4.838 0 1 IJAF CCOC(=O)C1=C(C)N[C@@H](SC)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 64528175 ZFTSRGCCDAVOFN-UKILVPOCSA-N 448.592 4.565 0 1 IJAF CCc1sc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)nc1CN(C)CCO 71295775 SRSJECKTVBSFBP-UHFFFAOYSA-N 448.032 4.831 0 1 IJAF c1ccc(CCCNc2ncnc3c2nc(-c2ccoc2)n3CCN2CCCCC2)cc1 82179889 SULZQBYSFHQCJB-UHFFFAOYSA-N 430.556 4.617 0 1 IJAF CC(C)S(=O)(=O)Nc1ccc(-c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)cc1 144536858 LKOVNAMSGQOMEH-UHFFFAOYSA-N 447.516 4.812 0 1 IJAF [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(NC(C)=O)cc3)o2)[C@@H](C)O)c(C)c1Cl 146638618 KFKVTLDBCPOGSN-CWTRNNRKSA-N 425.876 4.742 0 1 IJAF COc1cc([C@@H]2[C@@H](C)[C@H]3[C@@H]2c2c(c4ccccc4[nH]c2=O)OC3(C)C)cc(OC)c1OC 169334484 JTYASLGJTZDIAO-NOMGZSDZSA-N 435.520 4.858 0 1 IJAF COc1ccc2[nH]cc(CCn3cc(NC(=O)c4ncsc4-c4ccccc4)cn3)c2c1 201579682 XCRAMDMRKDZDGJ-UHFFFAOYSA-N 443.532 4.992 0 1 IJAF Cc1cccc([C@](O)(c2cc(-c3c(C)noc3C)cc3[nH]c(C4CC4)nc23)[C@@H]2CCCO2)n1 219392045 GBTIYPSXKAVJCF-BKMJKUGQSA-N 444.535 4.830 0 1 IJAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H](c4ccc(F)cc4)[C@H]4CCCO4)ncc23)ccn1 219756428 CYOIJFNOAYTTME-NFBKMPQASA-N 446.486 4.509 0 1 IJAF CC(=O)O[C@@H]1CN([C@H]2Cc3cccc4cccc2c34)CC[C@H]1c1cn(C)c2ncccc12 253638945 CESTVULNPDJEOK-KSNOWIBYSA-N 425.532 4.745 0 1 IJAF CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2[C@H]2OC[C@@]2(CCCCCc2ccccc2)C[C@@H]3[C@H]1C5 253685846 IBJLEVYKQDSTSE-KEGCRRQOSA-N 445.603 4.859 0 1 IJAF Cn1c2c(c3ccccc31)CCC(=O)N(c1ccc(F)c(Cl)c1)[C@@H]2C(=O)NC(C)(C)C 299826626 MYBDNJDYJRHCRL-QFIPXVFZSA-N 441.934 4.906 0 1 IJAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2cc(Cl)nc(Cl)c2[nH]1 586946648 SNVCICCYJVPVMA-UHFFFAOYSA-N 445.378 4.533 0 1 IJAF Oc1c(Br)ccc2nc(-c3csc(Nc4cccc5ncccc45)n3)[nH]c12 587018047 RQSWMLAUBYRQJC-UHFFFAOYSA-N 438.310 5.446 0 1 IJAF COC(=O)c1cc2nc(-c3cc(-c4ccccc4O)nc4c(Cl)cccc34)[nH]c2cn1 587082011 CJCIICXPHLEBMD-UHFFFAOYSA-N 430.851 4.986 0 1 IJAF CC(=O)N1CCc2cc([C@@]3(C)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)ccc21 587342608 GEBOFBWTYHQVDX-AOYPEHQESA-N 431.463 4.715 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(CCCN(C(=O)c3ccccc3)CC2)[C@@H]1c1ccc(F)cc1 587348458 XDSXULDCKOPTTA-SHQCIBLASA-N 445.490 4.955 0 1 IJAF O=Cc1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1Br 587540783 RACYYMUHFMUAGO-LAUBAEHRSA-N 425.234 4.670 0 1 IJAF CCOC(=O)C[C@]1(c2ccccc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587544261 MUMBMQPMTHGDSZ-ZJSXRUAMSA-N 438.863 4.856 0 1 IJAF C[C@]1(c2cccc(NC(=O)C(F)(F)F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587550660 VVGJBUFFNGWLFT-PGRDOPGGSA-N 443.377 4.770 0 1 IJAF Cc1ccc(-c2noc(C[C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)n2)cc1 587585894 IDKBMDDNSKPPNO-SQJMNOBHSA-N 428.444 4.714 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CC(C(=O)O)(c3cccc(Cl)c3)C2)N1 587702325 PGKNGWCFNRAGOV-LTHQXLHKSA-N 438.724 4.788 0 1 IJAF CCOC(=O)[C@@H]1CC[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587793394 DWHCGZRDKVCYFZ-IATAILRESA-N 432.333 4.807 0 1 IJAF COC(=O)CCC[C@]1(c2cccs2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587846456 HNTYKYXHLWRQTK-HXPMCKFVSA-N 426.351 4.771 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=S)Nc1cccc(NC(C)=O)c1 587864319 OITQFJBSXLKXRA-UHFFFAOYSA-N 434.443 4.781 0 1 IJAF COc1cc(OCc2csc(N3CCC3)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1 653672741 JOUKLYAGDWPYDF-UHFFFAOYSA-N 447.520 4.705 0 1 IJAF Cc1c(C(=O)Nc2ccc(Oc3cc[nH]c4nccc3-4)c(F)c2)nnn1-c1ccc(F)cc1 653728692 MFBNWHYCIVPTJC-UHFFFAOYSA-N 446.417 4.726 0 1 IJAF CC1=C[C@@]2(C(C(=O)O)=NN1c1ccccc1Cl)c1c(F)cccc1C[C@@H]1CCCN12 963092170 KABXMEXOIDEXQJ-HJPURHCSSA-N 425.891 4.560 0 1 IJAF O=C(O)c1cccc2c1CCN[C@]2(C[C@H]1CC[C@@H](C(=O)O)C1)c1cccc(C(F)(F)F)c1 963132439 QBRQNPJEKDOLPR-JIQFQSSQSA-N 447.453 4.684 0 1 IJAF CN1C(=O)N[C@@H](c2ccc(Cl)cc2Cl)C2=C1CCC[C@@]21NCCc2ccc(O)cc21 963340164 FUTHVAFSAQYWSU-GMAHTHKFSA-N 444.362 4.874 0 1 IJAF COc1cc(N(Cc2ccc3ccccc3c2)CC2CC2)cnc1C(=O)[C@H]1C[C@H]1C(=O)O 1772649951 HWKBEZSTQYIRCG-FCHUYYIVSA-N 430.504 4.563 0 1 IJAF COc1cc(C(=O)N2CCCC[C@@H]2c2cc(C(=O)Nc3ccccc3)no2)cc(OC)c1C 61925789 PCZPRWRZYSCQDI-HXUWFJFHSA-N 449.507 4.620 0 3 IJAF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]4(O)[C@@H]3CC[C@@H]2C1 27630038 QJSUIZPLMNMZDM-IUZMMDMLSA-N 428.569 4.813 0 1 IJAF CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CNc2ccccc2)CC1 36285852 DYMJWDDZBWQCAB-NRFANRHFSA-N 448.533 4.512 0 1 IJAF CCCCCn1c(=O)nc(-c2ccc(NC)nc2)c2oc3ccc(-c4cnn(C)c4)cc3c21 103129524 JCDNIFYNXDEYHE-UHFFFAOYSA-N 442.523 4.837 0 1 IJAF COP(=O)(OC)[C@@H](OC(=O)COc1cc(C)ccc1Cl)C(Cl)(Cl)Cl 103296740 NHHNNFMLAWTTDN-GFCCVEGCSA-N 440.043 4.753 0 1 IJAF COc1ccc(C[C@@H]2C[N+]3=C(NC[C@H]3C3CCCCC3)N2CC[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1 141594555 UAHVQADOWQFABV-NOGAGEJASA-O 436.664 4.669 0 1 IJAF COc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3ccc4[nH]ccc4c3)[C@H]2C2CCCCC2)cc1 169694841 HRYFWJRZVDXNGZ-GOTSBHOMSA-N 430.504 4.540 0 1 IJAF O=S(=O)(Nn1c(O)c(Cc2ccc(Cl)c(Cl)c2)sc1=S)c1ccccc1 169719336 MCZDLLZNLUPHNL-UHFFFAOYSA-N 447.390 4.815 0 1 IJAF Oc1cccc2c1OCC(c1nc3cc(Br)c(OC(F)(F)F)cc3[nH]1)=C2 586909249 VWZCGULIIDXGDH-UHFFFAOYSA-N 427.176 4.863 0 1 IJAF COc1cc(Cl)ccc1NC(=O)Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586986797 VNTQRXXICORGOL-UHFFFAOYSA-N 444.874 4.995 0 1 IJAF C[C@]1(CC(=O)Nc2ccc(Cl)cn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337257 ZXGBZEIFBAMFGJ-JTHBVZDNSA-N 440.858 4.726 0 1 IJAF O=C1c2ccc(O)cc2OC2(CCN(C(=O)c3ccccc3)CC2)[C@@H]1c1ccc(F)cc1 587342997 IXRYMFLWXMVPJG-HSZRJFAPSA-N 431.463 4.565 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1cc4c(C)nn(-c5ccccc5)c4nc1Cl)[C@@H](C2)C3=O 587421186 OCWBPZVIGYOMRI-JTSKRJEESA-N 431.879 4.880 0 1 IJAF COc1cc2c3c(c1)O[C@@](c1ccc(C)cc1)([C@H](C)Oc1ccc(C=O)cc1)[C@@H](C2)C3=O 587438572 GQPWMJTZMXZBNZ-XMFBKKLCSA-N 428.484 4.927 0 1 IJAF COc1cc2c3c(c1)O[C@](COc1ccc(C=O)cc1)(c1ccc(C)c(C)c1)[C@@H](C2)C3=O 587441922 VIHXYVISZWHPDJ-WNCULLNHSA-N 428.484 4.846 0 1 IJAF COc1c(Br)cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(O)c1OC 587499663 OBXXATDDWGMNNN-QGZVFWFLSA-N 433.298 4.757 0 1 IJAF Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587532253 KBSOWBQFBFIKFE-MHZLTWQESA-N 426.468 4.738 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(Br)ccc2c1OCO2 587539462 INWVTQLYPLWSKZ-UTKZUKDTSA-N 441.233 4.586 0 1 IJAF 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4.611 0 1 IJAF CC(C)(C)/C=C/c1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1 169707433 UWSLBUHRFHIURO-SJFMBGHLSA-N 428.536 4.673 0 1 IJAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@@H]1CCCCN1Cc1ccccc1 197895956 PEWDQFGSGNSCPM-CKOJHNACSA-N 432.608 4.888 0 1 IJAF CC(C)(O)CCC[C@](C)(O)[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@@]21C 255223481 KQTBMRBMNBEPAZ-MAYLNDFSSA-N 434.661 4.589 0 1 IJAF CNC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(C(F)(F)F)cc2C(F)(F)F)N1 299863866 LSOFEZJKINYCCA-DLBZAZTESA-N 441.375 4.555 0 1 IJAF Cc1cc(C(=O)N2CC[C@]3(C[C@@H]2C)C[C@@H](C)N(C(=O)OCC(C)(C)C)C3)cc2c[nH]nc12 473147546 FSHHIYCYKBYPLX-ATLLOTDBSA-N 440.588 4.759 0 1 IJAF COC(=O)c1cc(Cl)c2[nH]c(-c3ccccc3CS(=O)(=O)c3ccccc3)nc2c1 586921059 BPKRJSFGEDLCMX-UHFFFAOYSA-N 440.908 4.644 0 1 IJAF O=C(O)c1cc(Br)cc2[nH]c(-c3ccc(-c4ccc(Cl)nn4)cc3)nc12 587085640 YHBPDGZLUXVZDV-UHFFFAOYSA-N 429.661 4.801 0 1 IJAF COCCc1nc(C)c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)s1 587373946 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444.344 4.886 0 1 IJAF CC1(C)COC(c2cccc(-n3c(O)cc(-c4ccccc4Br)c3O)c2)=N1 587936163 ARDMZSHEMCBRKQ-UHFFFAOYSA-N 427.298 4.873 0 1 IJAF CCc1cc(CC)n2nc(-c3ccc(OC)cc3)c(CC(=O)N(C)c3ccccc3)c2n1 653901685 AZMUKLMRLLUNFN-UHFFFAOYSA-N 428.536 4.735 0 1 IJAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]1(C)c1csc(C(=O)O)c1 961752922 WNKOIXUMJQJYAM-QHCPKHFHSA-N 428.554 4.861 0 1 IJAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](c2ccc(Cl)cc2)(c2ccccn2)N1 962981630 VIXMFYXVXUAVKY-HRAATJIYSA-N 435.257 4.557 0 1 IJAF COc1cccc2cc3c(nc12)[C@](C)(CC(=O)Nc1ccc(OC(F)(F)F)cc1)NCC3 963030956 GIHVQLJFXBNUML-QFIPXVFZSA-N 445.441 4.532 0 1 IJAF Cc1ccc(-n2nc(C)c([C@@H]3N[C@@H](C(=O)O)Cc4c3cnc3ccccc43)c2Cl)c(C)c1 963219004 CIFWUPPGFFFUQT-NFBKMPQASA-N 446.938 4.687 0 1 IJAF O=C(c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1)N1CCN(c2ccccn2)CC1 1857640505 DUFPNIRBZYSGPZ-UHFFFAOYSA-N 433.515 4.741 0 1 IJAF COc1ccc(OC[C@H]2c3sc(C)nc3CCN2C(=O)c2cccc(Cl)c2)cc1 1911578110 RHLLJJXJXMDHGB-FQEVSTJZSA-N 428.941 4.932 0 1 IJAF CCCCCC=CCC=CCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O 2356314625 ZQTAMPRZFOOEEP-HXUWFJFHSA-N 434.510 4.813 0 1 IJAF CO[C@H]1O[C@@H](OC)C2=CC[C@@H]3C(C)(C)CC[C@@H](OC(=O)C=Cc4ccc(O)cc4)[C@@]3(C)[C@@H]21 2356536136 FZYIOYOCNWGODI-ANIXQPLPSA-N 442.552 4.681 0 1 IJAF CC(C)[C@@H](C)[C@H](O)[C@H]1O[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@@]1(C)O 2356795399 LYUCRTXGPSLVRS-YRJIFDECSA-N 446.672 4.708 0 1 IJAF CC(C)(C)NC(=O)[C@@H](c1cc2ccccc2o1)n1c(=O)c(-c2ccco2)nc2ccccc21 95571329 ZERBMZGAPGHQGE-HSZRJFAPSA-N 441.487 4.907 0 3 IJAF CC(C)=CCC/C(C)=C/Cc1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C 14516978 DJJIOAVFYUVXOF-CVPFCILUSA-N 437.628 4.897 0 1 IJAF COCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12 29133907 LYFBDMFXIXDJSD-UHFFFAOYSA-N 432.476 4.574 0 1 IJAF O=C(Nc1nc(Nc2cc(F)cc(F)c2)nc(NC2CCCC2)n1)OCc1ccccc1 36379280 YSFSBMBNNHAGMN-UHFFFAOYSA-N 440.454 4.997 0 1 IJAF COc1ccc(N2CC[C@H](c3cccc(Cl)c3)C2=O)cc1OCCN1CCCCC1 40766695 LKRQSZRVBOAONH-OAQYLSRUSA-N 428.960 4.734 0 1 IJAF COC(=O)[C@H](C)[C@H](O)CC[C@](C)(O)CCC[C@H](C)CCC(=O)C(C)(C)CCCC(C)=O 59205838 XKGRANJMUQHPIW-FXWJEBAPSA-N 442.637 4.629 0 1 IJAF biogenic COc1cc2nc(NCCCCc3ccccc3)nc(NC[C@H]3CCCO3)c2cc1OC 82119789 ROFFYTUTSVNBTD-LJQANCHMSA-N 436.556 4.673 0 1 IJAF CN1CCC[C@H]1CCn1c(CCc2ccccc2)nc2c(NCc3cccs3)ncnc21 82178763 KTBBXFXIZRHRBE-FQEVSTJZSA-N 446.624 4.769 0 1 IJAF Cc1ccc(CNc2ncnc3c2nc(CCc2ccccc2)n3C[C@H]2CCCO2)cc1 82179305 DJJYVGKUENRONE-JOCHJYFZSA-N 427.552 4.711 0 1 IJAF CC(=O)NC[C@H](CCN1[C@H]2CC[C@H]1CC(n1c(C)nc3ccccc31)C2)c1ccccc1 102823372 IDAYNWXXFKJJNC-HJOGWXRNSA-N 430.596 4.823 0 1 IJAF CC1(C)c2cc(OC3CCN(CCF)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21 114801001 DBOBTHXUUFEUIX-UHFFFAOYSA-N 431.511 4.723 0 1 IJAF COc1cc(-n2ccc(SCc3ccc(Cl)cc3)cc2=O)ccc1OCC(C)(C)O 116941554 HWSUJLBBZVSJFM-UHFFFAOYSA-N 445.968 4.942 0 1 IJAF CN(C)C12CCN(CCN)C([C@@H](c3ccc(Cl)cc3)C1)[C@@H](c1ccc(Cl)cc1)C2 169290930 SFTYSIKUZZQXOM-SSPWFOHLSA-N 432.439 4.988 0 1 IJAF COCc1ccccc1[C@@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1 169695916 CEUQNZWTQYQJKT-LOSJGSFVSA-N 445.515 4.981 0 1 IJAF CCOc1ccc(N2C[C@@]3(CCC[C@H](Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cc1 204935032 BUFVCEHINVKPEX-DFBJGRDBSA-N 430.508 4.892 0 1 IJAF Cc1cc(-c2n[nH]c3cc(NC(=O)NCc4ccc(F)cc4C(F)(F)F)ncc23)ccn1 219757153 GXYGCWJYBNZPHZ-UHFFFAOYSA-N 444.392 4.808 0 1 IJAF Nc1cc(Oc2cc(C(F)(F)F)ccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)ncn1 224802560 ACIYSPIGOCVCMZ-UHFFFAOYSA-N 442.376 4.715 0 1 IJAF Oc1cccc2c1OCC(c1nc3c(Br)cc(OC(F)(F)F)cc3[nH]1)=C2 586908628 OZRHWSGMNAZXMP-UHFFFAOYSA-N 427.176 4.863 0 1 IJAF O=S(=O)(Nc1ccccc1-c1nc2cc(C(F)(F)F)ncc2[nH]1)c1ccc(F)cc1 587170706 GCGPOBHIEDRJIZ-UHFFFAOYSA-N 436.390 4.584 0 1 IJAF O=C(O)c1cccc2nc(-c3ccc(C(F)(F)F)cc3I)[nH]c12 587178489 CKNIZEXFYCVFIP-UHFFFAOYSA-N 432.139 4.552 0 1 IJAF CCOC(=O)[C@@]1(c2ccc(C)c(C)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587350666 SCWXCOHBIDFOEJ-BVAGGSTKSA-N 434.463 4.966 0 1 IJAF 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COc1cc(Br)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1O 587678598 OUZIXOOKDBBRNG-RBHXEPJQSA-N 445.126 4.689 0 1 IJAF COc1ccc([C@@H](C)[C@H](OC(C)=O)c2ccc3c(c2OC)C=CC(C)(C)O3)nc1OC 653751507 CJCVSAUYNAMSDS-SZNDQCEHSA-N 427.497 4.700 0 1 IJAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3C(c3ccc(F)cc3)(c3ccc(F)cc3)N12 962639895 MREAEUWEKQSTKC-AREMUKBSSA-N 444.481 4.904 0 1 IJAF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2c[nH]nc2-c2cccc(Cl)c2)N1 962691434 COSCCIGKTQGLIY-AEFFLSMTSA-N 439.796 4.576 0 1 IJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@H]([C@H]1C[C@@H]1C(F)(F)F)N2C(=O)OC(C)(C)C 962716478 ZDCYEMJGUUXXJF-ONQACBABSA-N 443.437 4.716 0 1 IJAF CC(=O)Oc1cccc([C@@]2(c3ccccc3)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962759529 BXDCMGGLXYDJLX-LADGPHEKSA-N 439.433 4.550 0 1 IJAF COc1ccc(Cl)c2c1CCN[C@]2(CC(=O)C(F)F)c1ccc(Br)cc1 963260908 ZYDVFETWWUWCLD-LJQANCHMSA-N 444.703 4.725 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@H]2c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 963614945 ZWCVJSDGFXCAEV-YTEVENLXSA-N 427.884 4.939 0 1 IJAF O=c1[nH]c(CCCCN2CCN(c3ccccc3)CC2)nc2cc(-c3ccccc3)sc12 1857572201 RVZNVCDYJKZNDJ-UHFFFAOYSA-N 444.604 4.797 0 1 IJAF CN(C)CCOc1ccc(Oc2c(-c3ccc(O)cc3)c(=O)oc3cc(O)ccc23)cc1 1857631652 SEEKOXXKHPUNTA-UHFFFAOYSA-N 433.460 4.604 0 1 IJAF O=C(OCC(F)F)C1=C2CCCN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl 1857634043 SDBXILZVQGGYFT-INIZCTEOSA-N 441.862 4.595 0 1 IJAF CCCN1CC(=O)Nc2c(Br)cc(Br)cc2[C@H]1c1ccccc1 1911583787 YJFKDODGBRNYBO-GOSISDBHSA-N 438.163 4.965 0 1 IJAF COc1ccc(C[C@H](N)c2csc(NC(=O)c3cccc(OC(F)(F)F)c3)n2)cc1 61896802 ZHHKQKGCGKJACE-INIZCTEOSA-N 437.443 4.545 0 3 IJAF COc1ccc([C@H]2C(=O)N(C3CCCCC3)CC(=O)N2[C@@H]2CCCc3ccccc32)cc1 3039850 QSAHCKNIUDKNSB-RSXGOPAZSA-N 432.564 4.817 0 1 IJAF C[C@@H](C(=O)NCCc1ccccc1)[C@@H]1Sc2ccccc2N(Cc2ccccc2F)C1=O 20237417 FCZKENHPQFDNAN-KOSHJBKYSA-N 448.563 4.828 0 1 IJAF CCN(CC)c1nc(Nc2cccc(Br)c2)c2cc(OC)c(OC)cc2n1 26182738 QBVUQMSIWGXICW-UHFFFAOYSA-N 431.334 4.999 0 1 IJAF Cc1cc2oc(Cc3cccc(Cl)c3)nc2c(NCC(F)(F)c2cccc[n+]2[O-])n1 28528951 ZCMMWOVFLLUFDU-UHFFFAOYSA-N 430.842 4.613 0 1 IJAF Cc1nc(N2CCCC2)nc2ccc(NC(=O)COc3ccc(C(F)(F)F)cc3)cc12 36351903 UPUPELYLRJEQHO-UHFFFAOYSA-N 430.430 4.575 0 1 IJAF in-vivo CC(C)=CC(=O)N[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C([C@H](C)N(C)C)=CC[C@H]4[C@@H]3CC[C@H]2[C@H]1O 40975610 UBWMSSICUOCSHT-BJHCZKLTSA-N 442.688 4.937 0 1 IJAF in-vitro O=C(N[C@@H]1C[C@@H]1c1ccccc1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 43016264 YZQWPJWDFKAQSN-NFBKMPQASA-N 439.519 4.730 0 1 IJAF O=C(NCc1ccccc1)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 43074286 MLASXHHBHIILFK-UHFFFAOYSA-N 442.559 4.800 0 1 IJAF CC(C)OCCCNC(=O)c1cccc([C@@](O)(c2ccc(Cl)cc2)c2cccnc2)c1 72101642 XWBJCAQETNKAQU-VWLOTQADSA-N 438.955 4.564 0 1 IJAF Cc1oc(-c2cnc(N3CCC(O)CC3)nc2-c2ccccc2F)nc1-c1ccccc1 82175797 CHGBLIZHWMQVKU-UHFFFAOYSA-N 430.483 4.874 0 1 IJAF Clc1ccc(CNc2ncnc3c2nc(-c2cccs2)n3C[C@H]2CCCO2)cc1 82221904 KVXILCWTCWMPAA-MRXNPFEDSA-N 425.945 4.999 0 1 IJAF N[C@H]1CCc2ccc(OCCNC(=O)CC3CC3)cc2[C@H]1Cc1ccc(Cl)c(Cl)c1 88260732 QAZDEMPMURASQS-OFNKIYASSA-N 447.406 4.888 0 1 IJAF Cn1cc2c(OCC3CCN(CCc4ccc(CO)cc4)CC3)nc3ccccc3c2c1 95579274 KVVCXQIQAOOKFF-UHFFFAOYSA-N 429.564 4.552 0 1 IJAF O=C(Cc1cccc(OC2CCCCC2)c1)N1CCNc2nc(C(F)(F)F)ccc2C1 103265985 LMLKGHIEKWIAHV-UHFFFAOYSA-N 433.474 4.809 0 1 IJAF C[C@@H](CO)CCC(=O)[C@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118928399 GDKGOXUWEBGZBY-ARAJKJRCSA-N 430.629 4.719 0 1 IJAF endogenous,in-man CC(=O)Oc1ccc2c(=O)c(-c3ccc(NC(=O)COc4ccccc4C)cc3)coc2c1 473089271 KSJDPWPHGYGWQS-UHFFFAOYSA-N 443.455 4.711 0 1 IJAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3cc(-c4nc5ccccc5s4)ccc3[nH]2)c1 586937386 ZKSLJFKJTVBNFE-UHFFFAOYSA-N 437.550 4.521 0 1 IJAF Cc1nc2c(C)ccc3c2c(c1CCN1C(=O)c2ccccc2C1=O)-c1ccccc1C3=O 587096058 CVIBNGVSNNZOBO-UHFFFAOYSA-N 432.479 4.902 0 1 IJAF O=C(O)c1ccc2nc(-c3ccc(C(F)(F)F)cc3I)[nH]c2c1 587178759 KTBOORVMKBFODP-UHFFFAOYSA-N 432.139 4.552 0 1 IJAF Ic1cnc2[nH]c(CN(Cc3ccccc3)c3ccccc3)nc2c1 587195917 KBDKRDDQRUABGE-UHFFFAOYSA-N 440.288 4.769 0 1 IJAF CCCOc1cc2nc(CCNC(=O)OCc3ccccc3)[nH]c2cc1Br 587228774 QZZLQVNUWUIBNQ-UHFFFAOYSA-N 432.318 4.583 0 1 IJAF CC(=O)Nc1cccc(Cc2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)c1 587242517 OHSXFKVQDSJLPR-UHFFFAOYSA-N 428.208 4.773 0 1 IJAF O=C(O)c1cc([C@@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c[nH]1 587350850 YLJWGDMLEGCGJV-ZEQKJWHPSA-N 443.430 4.860 0 1 IJAF COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1cc(Br)ccc1N)[C@@H](C2)C3=O 587416413 AOCAOSBNDGJYJF-MBSDFSHPSA-N 436.305 4.731 0 1 IJAF COC(=O)c1ccc(-c2cccc([C@@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c2)cc1F 587425215 ABMWEBHOAUZXNQ-FQRUVTKNSA-N 432.447 4.951 0 1 IJAF COc1cc2c3c(c1)O[C@](c1ccc(C)c(F)c1)(c1c(N)sc4c1CCC4)[C@@H](C2)C3=O 587426835 QKLMAISERMGQRP-GKVSMKOHSA-N 435.520 4.966 0 1 IJAF CCc1cc(=O)oc2cc(C)cc(O[C@@H](C)[C@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c12 587451509 HYSDXOMRSSXKHD-PVUPQYDMSA-N 434.488 4.646 0 1 IJAF COc1cc(OCCCC(=O)O)cc(OC)c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587521018 HJZOHNSIMJRCGT-JOCHJYFZSA-N 440.492 4.533 0 1 IJAF COc1cc(O)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Br 587537879 BOXGDSKJDDXRQG-NQIIRXRSSA-N 443.249 4.572 0 1 IJAF O=C1c2ccccc2[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccc(O)cc21 587611279 RYPPMVKVEHWMEC-WNCULLNHSA-N 436.419 4.548 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(=O)NCc2ccc(Cl)cc2)N1 587702156 VPPLKQMYDUMTOU-YUNKPMOVSA-N 439.756 4.698 0 1 IJAF CCOC(=O)C[C@]1(c2ccc(F)cc2F)N[C@H](C)Cc2ccc(F)c(Br)c21 587724208 FYBYFRJAOLHAJH-BIBXISHDSA-N 442.275 4.597 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2N(C)C2CCN(C)CC2)N1 587771192 VZXPBJOMFMEJGB-CMJOXMDJSA-N 446.408 4.742 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(=O)c(OCc3ccccc3)co2)N1 587829938 DDEJCYDUWBHXEG-MCMMXHMISA-N 444.300 4.744 0 1 IJAF CCN1C(=O)[C@@]2(c3cc(C)cc(Br)c31)c1c(F)cccc1C[C@H]1CCCN12 963113514 UPQAVYISKZWBLQ-IVZQSRNASA-N 429.333 4.527 0 1 IJAF CCc1ccc(OC2=COc3cc(O)ccc3[C@]23c2nc(Cl)cc4c2CCN3C4)cc1 963473049 QMDFOUPIVRHNON-RUZDIDTESA-N 432.907 4.931 0 1 IJAF COc1ccc(N(C)c2cc(C)nc3ccccc23)cc1NC(=O)CN1CCC[C@@H](C)C1 1857758668 FSLHRGSGYGSHNY-GOSISDBHSA-N 432.568 4.990 0 1 IJAF CCOc1ccc(-c2ccc(CNS(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)cc2)cn1 1911582085 CPHCIRUWIZPTNF-UHFFFAOYSA-N 441.940 4.761 0 1 IJAF COc1cc(OC)c([C@@H]2N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]3CCCN32)cc1OC 250278866 HBODCVHNBRPTLJ-JXFKEZNVSA-N 437.323 4.529 0 3 IJAF C[C@@H](CCCCC[C@H](C(=O)O)[C@@](O)(CC(=O)O)C(=O)O)C[C@@H](C)C/C=C/c1ccccc1 13368368 DSEOFKAKDCUIFI-XTTQTNHMSA-N 448.556 4.694 0 1 IJAF CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc(Cl)cc3Cl)cc2)CC1 13470531 OETDRVYVOIBIRN-RUDMXATFSA-N 435.376 4.849 0 1 IJAF O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c2ccc(Cl)cc12 13650636 HTKRUXWKMYQBSI-UHFFFAOYSA-N 425.819 4.994 0 1 IJAF Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1 28867139 IMYWIXVEAKDSQK-DVECYGJZSA-N 428.020 4.832 0 1 IJAF O=C(c1ccc(F)cc1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(C(F)(F)F)cc1 36410448 YBEUYEIWJYUZHN-QHCPKHFHSA-N 440.396 4.657 0 1 IJAF COCCCNC(=O)c1cnc(N2CCC(C)CC2)nc1-c1ccc(-c2ccccc2)cc1 82153541 RYZVIOPRDWNAOE-UHFFFAOYSA-N 444.579 4.813 0 1 IJAF Cc1ccc(NC(=O)Nc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)cc1C 95581598 ZGMPCRBOUMHSBI-UHFFFAOYSA-N 435.524 4.835 0 1 IJAF COc1cc(C(F)(F)F)cc(SC)c1C(=O)C[C@@H]1COCC[C@H]1NC1CCCC1 96170640 VVIRDDMMTCDBQG-CZUORRHYSA-N 431.520 4.946 0 1 IJAF O=C1N(c2ccccc2)c2ncnc(N3CCCCC3)c2[C@H]2[C@@H](N3CCCC3)CCCCN12 103202517 FYCMFADOXAYJKF-JTHBVZDNSA-N 446.599 4.730 0 1 IJAF O=C(CSc1nc2nncc-2c(O)n1-c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 103976374 OPZLXMSCCCKRGP-UHFFFAOYSA-N 446.319 4.510 0 1 IJAF O=C(c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)N1CCC[C@H]1CO 145599952 BYKCMICTYZYAAN-ICSRJNTNSA-N 436.533 4.599 0 1 IJAF CC(C)c1ccc(Oc2ccc(S(C)(=O)=O)cc2-c2cn(C)c(=O)c3[nH]ccc23)cc1 146448168 SOIJTMNMJXCALJ-UHFFFAOYSA-N 436.533 4.853 0 1 IJAF C[C@@H](CC(=O)N(C)[C@H](C[C@H](C)C(Cl)(Cl)Cl)C(=O)O)C(Cl)(Cl)Cl 147101240 HYTMKWWXLHMGOH-BIIVOSGPSA-N 435.990 4.691 0 1 IJAF O=C(N[C@H]1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1)c1ccccc1 166869061 VEIFBTXYGMRABN-DEOSSOPVSA-N 438.531 4.995 0 1 IJAF C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(c1ccccc1)CCN2C[C@@H]1COc2ccccc2O1 169315319 SUJVYHGQJPXPLG-RUEFYOQCSA-N 427.544 4.785 0 1 IJAF COc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)c(O)c1 169695508 QNHDLMLTZDUTKP-VXKWHMMOSA-N 449.528 4.628 0 1 IJAF N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2ccc(OC(F)(F)F)cc2[nH]1 587001016 DPLZLWVSMARJNC-ZDUSSCGKSA-N 439.235 4.948 0 1 IJAF NC(=O)c1cccc2[nH]c(-c3c(NC(=O)c4ccccc4Cl)sc4c3CCC4)nc12 587030772 KZPZVYJXDIQJTL-UHFFFAOYSA-N 436.924 4.785 0 1 IJAF COc1cc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c2cc1C 587140759 PSHGJIAPWAOTQY-UHFFFAOYSA-N 429.448 4.626 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CCc1ccccc1)(c1ccccc1OC[C@H]1CO1)O2 587413149 QCDUEPLOTINCLY-HRFSGMKKSA-N 429.516 4.848 0 1 IJAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Br 587541768 VBGVEHKYECTMAU-RXVVDRJESA-N 427.250 4.866 0 1 IJAF 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CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cnc3ccccc3c2[nH]1 587140057 ALUCAGGUZZTEGR-GOSISDBHSA-N 446.935 4.969 0 1 IJAF CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2ccc(Br)c(F)c2[nH]1 587197964 BZQROGHVEOETCP-UHFFFAOYSA-N 439.288 4.990 0 1 IJAF CCn1cc(Br)c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)n1 587322029 FTPIABKYBVUDJK-NQIIRXRSSA-N 445.288 4.785 0 1 IJAF CCOC(=O)C[C@]1(c2cccc(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587329898 DNQXXHIXUIUFIZ-ILBGXUMGSA-N 438.426 4.878 0 1 IJAF C[C@H](C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)NC(=O)OC(C)(C)C 587337788 OYKAOCSWUPJDQA-AQDXNVIQSA-N 429.488 4.952 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(Br)c(O)c(Br)c1)O2 587378027 RIKYTLWYXVBMGM-AWEZNQCLSA-N 427.092 4.514 0 1 IJAF CCCCc1ncc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)n1Cc1ccc(C(=O)O)cc1 587392272 YHYRMUZURRHZHU-QFIPXVFZSA-N 433.508 4.569 0 1 IJAF C[C@]1(c2cc(Br)ccc2OCC(=O)O)CC(=O)c2ccc3c(c2O1)CCCC3 587505803 VRYDQDFGEUYFEP-JOCHJYFZSA-N 445.309 4.672 0 1 IJAF 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4.814 0 1 IJAF CC(C)n1c(CC[P@](=O)(O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 26746411 IIMSXNXPALOVBL-SFHVURJKSA-N 447.443 4.677 0 1 IJAF Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1ccc(Cl)cc1 40423259 XWHHQKKQWSKFJI-UHFFFAOYSA-N 427.888 4.933 0 1 IJAF CS(=O)(=O)c1ccc(-c2cnc(Cc3ccccc3O)nc2-c2ccc(F)cc2)cc1 43074935 IIFVISRCWJATKU-UHFFFAOYSA-N 434.492 4.650 0 1 IJAF O=C(NCCN1CCCC1)c1cccc(-c2ccc(-c3nc4ccc(F)cc4[nH]3)cc2)c1 45322349 LNZROXRWPRVYGD-UHFFFAOYSA-N 428.511 4.862 0 1 IJAF CCN(CC)C(=O)c1ccc([C@@]2(c3cccc(O)c3)CCCN(CC(F)(F)F)C2)cc1 45351209 VWSXPYLFSCGNFJ-HSZRJFAPSA-N 434.502 4.818 0 1 IJAF CCCn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1 49068369 YMYKJEXCZOHXBF-UHFFFAOYSA-N 449.515 4.592 0 1 IJAF COc1ccc2c(c1O)OC(C)(C)c1c-2ccc2c1C(=O)N(c1ccc(C(C)=O)cc1)C2=O 64512975 UNAJQLSUWROGHA-UHFFFAOYSA-N 443.455 4.699 0 1 IJAF CCCCCC(=O)N1C[C@H](n2cc(-c3ccc(F)cc3)nn2)[C@H](O)C[C@@H]1c1ccccc1 72136465 YHHDQFXDFSRTRW-TZRRMPRUSA-N 436.531 4.540 0 1 IJAF 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CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3c(F)cnc(Cl)c3[nH]2)c1 587049610 SAXYBHCLJJEFCE-UHFFFAOYSA-N 438.290 4.714 0 1 IJAF CCOC(=O)c1cc(Br)c2[nH]c(-c3ncoc3CCC(F)(F)F)nc2c1 587091198 CFZAILGNIVGMCV-UHFFFAOYSA-N 432.196 4.652 0 1 IJAF N[C@@H](Cc1nc2cc(Br)c(F)c(F)c2[nH]1)c1ccc(Br)cc1F 587142444 ANMRXEVWPYCBFC-JTQLQIEISA-N 449.068 4.748 0 1 IJAF CCOC(=O)Cc1c(C(=O)OCC)nc2c(oc3ccccc32)c1-c1cccc(OC)c1 587361874 DKHVHRREMAOQRV-UHFFFAOYSA-N 433.460 4.939 0 1 IJAF COc1ccc(OC)c(Nc2ncc([C@@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)s2)c1 587449805 HMFNUGKWHQADNB-CMJOXMDJSA-N 438.505 4.575 0 1 IJAF Cc1cc(I)cc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1N 587507080 RJSITYNCMKNFSO-NRFANRHFSA-N 447.316 4.941 0 1 IJAF O=C(O)c1ccccc1-n1cccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573994 ACPIXINPOWNBFG-ZJSXRUAMSA-N 427.412 4.584 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccccc1)c1ccc(O)cc1O 587608615 LYIIPJPCINGJNK-BVAGGSTKSA-N 426.424 4.709 0 1 IJAF COc1ccccc1SCC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587658256 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COc1ccc(-c2ccc(-c3nc4cc(N5CCN(C)CC5)ccc4[nH]3)cc2)cc1OC 587928274 AJYWWNCPKCMUAD-UHFFFAOYSA-N 428.536 4.666 0 1 IJAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]12CCn1c(O)nc3cccc2c31 961744627 AECFWRKPPCGKGU-SANMLTNESA-N 446.551 4.541 0 1 IJAF Cc1cc(C)c2c(c1)[C@]1(c3ccc4c(c3CCN1C(=O)OC(C)(C)C)NCCC4)[C@@H](N)CC2 961778805 SOBKAQUGRWCXQT-RBJSKKJNSA-N 447.623 4.972 0 1 IJAF COc1ccc([C@@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)c2cc(C(=O)O)oc12 962696415 FCSDDXSNBNCKFP-ZSEKCTLFSA-N 427.497 4.732 0 1 IJAF CCN(C)[C@@H](C)[C@]1(c2ccccc2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962949552 CKKIEPMJAMUGHJ-MHECFPHRSA-N 432.530 4.941 0 1 IJAF Cc1ccc([C@]2(c3ccc(CN4CCSCC4)cc3)NCCc3c(C)ccnc32)cc1 963068974 LUGKFOYYQYGSQG-HHHXNRCGSA-N 429.633 4.685 0 1 IJAF C[C@]1(C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963189743 NEQCZDDZUMQFSQ-ZQOCFGMESA-N 443.893 4.504 0 1 IJAF CN(C)C(=O)c1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4nccc4n3)cc2)cc1 1772640565 KBGMXESJOYRYTJ-UHFFFAOYSA-N 448.530 4.772 0 1 IJAF COC(=O)c1ccc(Sc2ccccc2-c2cn(-c3cccc(OC)c3OC)nn2)cc1 1857552808 FAYZFEOUBVBFCF-UHFFFAOYSA-N 447.516 4.889 0 1 IJAF CCN(CC)CCCCOc1c(-c2ccc(OC)c(OC)c2)oc2ccccc2c1=O 1857652856 WFGUEHYWUXBRFV-UHFFFAOYSA-N 425.525 4.978 0 1 IJAF COc1cccc(N2CCN(CCCCCC(=O)N[C@@H]3CCCc4ccccc43)CC2)c1 13586551 WCZRYYATBVEMRV-AREMUKBSSA-N 435.612 4.571 0 1 IJAF Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(COc1ccc(Cc3sc(O)nc3O)cc1)O2 13813210 BJWJSFCBOIUATF-DEOSSOPVSA-N 441.549 4.939 0 1 IJAF O=C(CNc1c2c(nc3ccccc13)CCCC2)NCC1CCN(c2ccccc2)CC1 28374465 FUOTYLVDNJWUSK-UHFFFAOYSA-N 428.580 4.558 0 1 IJAF CC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2cc(C(=O)N(C)C)ccc21 28952200 PZEUAWRUEZDTIS-UHFFFAOYSA-N 447.583 4.530 0 1 IJAF Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)C)cc3)nn2C)ccc1OC(C)(C)C(=O)O 38320570 IHMYTWLHTOGGRA-UHFFFAOYSA-N 449.551 4.691 0 1 IJAF CC(C)Oc1ccccc1N1CCN(Cc2ccc(C(=O)N3CCCCCC3)s2)CC1 53022870 HVVWMUYWFADJPJ-UHFFFAOYSA-N 441.641 4.874 0 1 IJAF Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccccc1 64527990 YACCYGYSITWPFD-UHFFFAOYSA-N 427.523 4.714 0 1 IJAF O=c1c2cc(-c3ccc(F)cc3)oc2ccn1-c1ccc2c(cnn2CCN2CCCC2)c1 64559086 ZZLAAUPDEBUMMS-UHFFFAOYSA-N 442.494 4.835 0 1 IJAF O=C(O)C1CN(Cc2ccc(-c3nc4ccc(Cc5ccccn5)cc4s3)c(F)c2)C1 73157136 HQSASLLCQVSOEJ-UHFFFAOYSA-N 433.508 4.605 0 1 IJAF Cc1ccccc1CNc1ncnc2c1nc(-c1ccsc1)n2CC[C@H]1CCCN1C 82180265 DFGCJJIKTWRDPD-HXUWFJFHSA-N 432.597 4.960 0 1 IJAF COc1ccc(-c2nc3c(NC[C@H](C)c4ccccc4)ncnc3n2C[C@@H]2CCCO2)cc1 82187722 GNQGXDIVNYMMMU-AVRDEDQJSA-N 443.551 4.897 0 1 IJAF CCC(CC)c1nc2c(NC[C@@H](C)c3ccccc3)ncnc2n1CCCN1CCCC1=O 82188832 QUBOGHUJVOLUQD-LJQANCHMSA-N 448.615 4.958 0 1 IJAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](C)CCc1ccccc1 82209288 FGNMGGHPOFERKB-JTXBSWGLSA-N 440.628 4.657 0 1 IJAF O=c1cc(-c2ccc(C(F)(F)F)nc2)ccn1-c1ccc2c3c([nH]c2c1)C[C@@H]1CC[C@@H]3N1 113225715 RWSRFWUAVDKPJQ-YJBOKZPZSA-N 436.437 4.749 0 1 IJAF Cn1ccnc1/C=C/c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1 116145359 KJKLECMEGZYQPC-AATRIKPKSA-N 440.429 4.589 0 1 IJAF O=C(OC/C=C/c1ccccc1)C1=CN=C[C@@H](C(=O)O)[C@@H]1c1cccc(C(F)(F)F)c1 169727742 FHGMZOZZGGTLBA-GYAHQXATSA-N 429.394 4.715 0 1 IJAF O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cn1cc(Cl)cn1 206194313 QVKQFLGRPLWRPB-UHFFFAOYSA-N 437.805 4.594 0 1 IJAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cccc(Cl)c2[nH]1 586956348 HJTZHWJIQIBMHG-UHFFFAOYSA-N 439.924 4.643 0 1 IJAF COc1cc(Br)c([C@@H](N)c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1OC 586974120 BJVDNZLFNCPSOV-OAHLLOKOSA-N 431.117 4.698 0 1 IJAF CCN1C(=O)C[C@@H](c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)[C@@H]1c1ccccc1Cl 587062052 QYVAOHUMCWWHBN-RNCFNFMXSA-N 444.244 4.707 0 1 IJAF CCOC(=O)c1cc(Br)c2[nH]c([C@H]3C=C(c4ccc(Cl)cc4)NO3)nc2c1 587077604 XRDOEJHJIKBEJV-MRXNPFEDSA-N 448.704 4.773 0 1 IJAF CN1C(=O)CCc2cc([C@@]3(C)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)ccc21 587340897 UUJDQAOOZDGVRL-AZGAKELHSA-N 431.463 4.715 0 1 IJAF O=C1c2ccc(O)cc2O[C@](Cc2ccncn2)(c2ccccc2)[C@H]1c1ccc(F)cc1 587351226 ZLDDIBGBROWBGE-AZGAKELHSA-N 426.447 4.818 0 1 IJAF CCSc1ccc2c(c1)NC(=O)[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369020 CJQQTVVBHJTCLB-URXFXBBRSA-N 435.476 4.850 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1ccc(OC)c(COc4ccccc4C=O)c1)[C@@H](C2)C3=O 587442102 IKHHKWOGAWDJNL-FNZWTVRRSA-N 430.456 4.584 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12 587586515 ISCKMDPQAFGYPD-RBJSKKJNSA-N 449.462 4.796 0 1 IJAF COc1cccc(-c2ncc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cn2)c1 587587844 QCYRMVDHWIMLIR-XUZZJYLKSA-N 426.428 4.561 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccccc1)[C@@H]1N[C@@H]1c1ccccc1 587596660 QUYXCOQOSCWWBS-COHKGRJRSA-N 435.479 4.962 0 1 IJAF CN(C)S(=O)(=O)c1cccc2nc(/C=C/c3ccc(OCc4ccccc4)cc3)[nH]c12 587783945 JPNPJCSZJDFZHL-DTQAZKPQSA-N 433.533 4.563 0 1 IJAF COc1ccc(C)cc1[C@@]1(CCC(=O)O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587805246 DVBHDZZXEANTQQ-ZSEKCTLFSA-N 436.321 4.548 0 1 IJAF Cc1nc(N)sc1[C@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587852832 NHOQCORZQYQNGC-PRWKNARSSA-N 432.362 4.761 0 1 IJAF C[C@H](O)[C@]1(c2c[nH]c3ccccc23)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961778768 RQFCCPQYNPVJSC-CBZJRKILSA-N 447.579 4.944 0 1 IJAF CCc1cc2c(cc1O)OC(C)=C(Oc1ccccc1F)[C@]21c2c(N)ccc3c2CCN1C3 962949927 CYVCJFKCYLPCDY-HHHXNRCGSA-N 444.506 4.994 0 1 IJAF CC(C)N1C=C(C(=O)O)[C@]2(c3ccccc31)c1ccsc1CCN2Cc1cccnc1 963014372 SIJUNMHNPVQOAJ-VWLOTQADSA-N 431.561 4.642 0 1 IJAF Cc1ccc(N(C(=O)c2ccncc2)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)cc1 1857544699 OOLUAUBGCZALMU-XMMPIXPASA-N 428.536 4.622 0 1 IJAF CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C[C@@H](C)N[C@@H]2C 1857612091 CJUAZYWETNULHS-ZIAGYGMSSA-N 428.627 4.947 0 1 IJAF O=C(Cn1cc(C(=O)Nc2cccnc2)c2ccccc21)Nc1ccc(Br)cc1 1857616565 BVTGRUJWIIVKHW-UHFFFAOYSA-N 449.308 4.690 0 1 IJAF COC(=O)CCC(=O)OC[C@]12CC[C@H](C)[C@](C)(CC[C@H](C)C(=O)OC)[C@H]1CCC=C2C 2356470931 LFPNFHFVASKHJS-PICDRKPSSA-N 436.589 4.851 0 1 IJAF CC(C)[C@H](C)C=C[C@](C)(O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@@H]1C[C@H]3O 2356830066 JDUNNTURBRKDMF-UWVOTXCQSA-N 446.672 4.755 0 1 IJAF CC(=O)Oc1cc2c(cc1Cl)[C@@H](c1cccs1)C[C@@]1(CC(C)(C)NC(=S)N1)O2 13545842 YOFHBVDWFCZESI-RBZFPXEDSA-N 436.986 4.584 0 3 IJAF Cc1ccccc1S(=O)(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(-c2ccccc2)c1 61943035 YTMWSPXGKOECOP-SDHOMARFSA-N 448.588 4.660 0 3 IJAF CC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(Cl)c(Cl)c2)N1S(=O)(=O)c1ccc(C)cc1 61947050 WUMRMRFAWVDYHE-KUHUBIRLSA-N 440.348 4.837 0 3 IJAF COc1ccc(-c2cn3nc(N4CCC(C(=O)Nc5ccc(C)cc5)CC4)sc3n2)cc1 8591041 CAVNQAVRAOFFKB-UHFFFAOYSA-N 447.564 4.630 0 1 IJAF O=c1oc(CCN2CCN(c3ccccc3)CC2)c(-c2ccc(F)cc2)n1-c1ccccc1 26293489 ZWFICUBKYMXFCW-UHFFFAOYSA-N 443.522 4.601 0 1 IJAF O=C(NCc1ccc2c(c1)OCO2)c1cccc(Oc2ccnc(-c3ccc(F)cc3)n2)c1 33139140 DDWCKRRVKKVRKE-UHFFFAOYSA-N 443.434 4.734 0 1 IJAF CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccccc4Cl)CC3)ccc2[nH]1 45334419 SMSZLRCQJFZZDC-UHFFFAOYSA-N 441.959 4.589 0 1 IJAF in-vitro CC[C@H](NC(=O)c1c([S@@](C)=O)c(-c2cscn2)nc2ccccc12)c1ccccc1 66113357 XFWYDPLHKGMOKG-ZOKDDAQRSA-N 435.574 4.977 0 1 IJAF 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COc1ccc(CCO[C@@H]2CCCC[C@@H]2N2CC[C@H](OCc3ccccc3)C2)cc1OC 142463396 SRABGMDKXZDXFJ-CCDWMCETSA-N 439.596 4.865 0 1 IJAF Nc1n[nH]c2cc(-c3ccc(-c4nn[nH]n4)cc3)nc(-c3ccc(Oc4ccccc4)cc3)c12 204807249 VOQVWFPOYLGTJD-UHFFFAOYSA-N 446.474 4.847 0 1 IJAF COc1ccc(N2C(=O)[C@@H]3c4[nH]c5ccccc5c4[C@@H]4c5ccccc5C[C@H]4[C@H]3C2=O)cc1 254077800 NOUHXKFGLHBKDC-ZUUNWQIRSA-N 434.495 4.768 0 1 IJAF CC1(C)[C@H]2CC(=O)O[C@@]3(C)C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]2(C)C=C[C@H]1O 299813229 NCNXULVCMORARX-ZXLFCOFISA-N 440.536 4.505 0 1 IJAF OCCc1ccc2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)[nH]c2c1 587166287 WWIDGXLJGLLNEG-UHFFFAOYSA-N 427.483 4.574 0 1 IJAF O=NCc1ccc(-c2nc3cc(S(=O)(=O)Nc4ccccc4Cl)ccc3[nH]2)cc1 587190533 PHFGIQOZPFQSEX-UHFFFAOYSA-N 426.885 4.951 0 1 IJAF C[C@H](NC(=O)C[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)c1ccccc1 587336189 MHUULFSEJKDFBA-JRWZBITLSA-N 433.479 4.916 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1ccccc1OCc1cc(C=O)ccc1OC)[C@@H](C2)C3=O 587442044 IETNOWFSSSSZOX-FNZWTVRRSA-N 430.456 4.584 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(/C=C\C(=O)O)=COc2ccc(Cl)cc21 587458571 ABKZARLJFMHRCG-WYWYZYFQSA-N 426.852 4.776 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1c(Br)cncc1Br)CC2=O 587461778 ZABAQICZQUFQPJ-OAHLLOKOSA-N 441.119 4.971 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](c1ccc(O)cc1)(c1ccccc1C(=O)OC)CC2=O 587480117 NJEYAOMFDAWVHM-SANMLTNESA-N 432.472 4.746 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(F)c(O)c(Br)c1 587559369 WNORTWNASKIPOO-UZLBHIALSA-N 431.213 4.702 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C[C@@H]1CC[C@H](C2)N1Cc1ccccc1 587594174 LUEIGCZWOPCIBG-SXFSNADKSA-N 427.500 4.920 0 1 IJAF CCOc1ccc([C@@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587599760 ZUORJTKAJZSMSU-RCZVLFRGSA-N 434.444 4.513 0 1 IJAF COC(=O)CC[C@@]1(c2ccc(Cl)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587696824 FYIATKNVXTVZAV-YUNKPMOVSA-N 440.740 4.973 0 1 IJAF Cc1ccc([C@@]2(CC(=O)C(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587723886 YMFDOFVIDPFJCX-MPBGBICISA-N 426.276 4.899 0 1 IJAF COc1ccccc1[C@]1(c2ccccn2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587775088 YVMMQBLFGHRLNW-RCDICMHDSA-N 427.317 4.818 0 1 IJAF Cc1cc([C@]2(CCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)s1 587843237 HJVRAARIFWRFSS-OVWNDWIMSA-N 426.351 4.909 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H](C)Oc1ccc(F)cc1F 587861315 RTAOWRYEQFMELC-NSHDSACASA-N 426.341 4.963 0 1 IJAF CCOc1ccc(CC(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)cc1OCC 587867562 JXPXHARCBKWUHI-UHFFFAOYSA-N 449.429 4.653 0 1 IJAF O=C(OCc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1cc(N(O)[C@@H]2CCCO2)on1 653785965 ZPBVBAGLRHZELG-KIZRYQFWSA-N 438.524 4.832 0 1 IJAF CCCOc1ccc2c(c1)c(-c1c(O)nn(C(=O)c3ccc(OC)cc3)c1C)cn2C(C)=O 653838541 VRYGGZNMFCWJGK-UHFFFAOYSA-N 447.491 4.665 0 1 IJAF Cc1sc2c(c1C)CCN[C@H]2c1ccc(I)cc1Br 963012570 QGNPSOLNGVJHMO-AWEZNQCLSA-N 448.167 4.967 0 1 IJAF O=C(N[C@H]1C[C@]2(NCCc3ccc(O)cc32)c2sccc21)c1cccc(C(F)(F)F)c1 963342700 SBBNBSRGXIUHKC-SIKLNZKXSA-N 444.478 4.737 0 1 IJAF O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2cc[nH]c3nccc2-3)c1CO 1772582364 FYYDTFISANGCCD-UHFFFAOYSA-N 425.463 4.994 0 1 IJAF O=C(O)COC[C@H]1CC[C@H](COC(=O)N(c2ccc(F)nc2)c2cccc(F)c2)CC1 1772606059 MYJVQBFENXKLDD-WKILWMFISA-N 434.439 4.542 0 1 IJAF O[C@H](Cc1ccccc1)CN1CCN(CCCCn2c3ccccc3c3ccccc32)CC1 40860136 ROBMUIVVZMFXCO-RUZDIDTESA-N 441.619 4.796 0 1 IJAF Fc1ccc(-c2c[nH]c(C3CCN(c4ncnc5[nH]ccc45)CC3)n2)cc1C(F)(F)F 43201176 IEQAHFTVGLZUBI-UHFFFAOYSA-N 430.409 4.890 0 1 IJAF C=Cc1ccccc1Cn1nc(C)c(CN(C)C[C@@H](O)COc2ccc(Cl)cc2)c1C 72180340 ZZQSFFVARQHGNE-HSZRJFAPSA-N 439.987 4.716 0 1 IJAF COc1ccc(-c2csc(NCCCC(=O)NCc3ccc(C)cc3)n2)c(OC)c1 82195708 SNKVNYMXJKYGHD-UHFFFAOYSA-N 425.554 4.644 0 1 IJAF CC[C@H](C)C(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)[C@H]1OOC(C)(C)[C@H]1O2 86025608 SQBZDGYHAWUFPT-STXRLABZSA-N 436.460 4.937 0 1 IJAF biogenic Nc1c2c(nc3c1[C@@H](c1ccc4c(c1)OCO4)c1c(c4ccccc4oc1=O)O3)CCCC2 96284156 YXYRFCNQLNNOST-HXUWFJFHSA-N 440.455 4.664 0 1 IJAF COc1ccc2cc([C@@H](C)C(=O)N3CCC[C@@H]3C(=O)Oc3ccc(C)cc3OC)ccc2c1 103276659 ZXNKZXZGCWLQNO-WZONZLPQSA-N 447.531 4.866 0 1 IJAF Nc1c2cnnc-2nc(SCc2cccc(F)c2)n1-c1ccc(Br)cc1 103968883 WUOORKPKKVAARN-UHFFFAOYSA-N 430.306 4.543 0 1 IJAF CC(C)n1c(NC(=O)c2ccc3cc4n(c3c2)[C@@H](C)[C@@H](C)CNC4=O)nc2ccccc21 117710004 BGEWUSQETRBYIQ-HOTGVXAUSA-N 429.524 4.765 0 1 IJAF C[C@]1(c2ccc(Br)cc2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O 138764282 ZRTYDUVRCGSDNQ-GOSISDBHSA-N 444.108 4.916 0 1 IJAF CC1(CNc2nc(-c3cc(N[C@H]4CC[C@@H](N)CC4)ncc3Cl)ccc2F)CCOCC1 147928563 RPQNTZHFUREGDI-WKILWMFISA-N 447.986 4.847 0 1 IJAF O=C(N[C@H]1CC=C(c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1)C1CCOCC1 166240386 XCGVMHAYYWPCTO-DEOSSOPVSA-N 445.563 4.713 0 1 IJAF COCc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(C2CCCC2)cc1 169696519 VURKUYDYGVBEPS-DNQXCXABSA-N 433.548 4.989 0 1 IJAF CC1=NC(=O)N[C@H](c2ccc(OCCn3c4ccccc4c4ccccc43)cc2)[C@H]1C(=O)O 169720033 XFEHPTNUXZBTML-BJKOFHAPSA-N 441.487 4.800 0 1 IJAF Cc1ccc(-n2cc(CC(=O)O)c3ccc(C)nc32)c(Cc2c(C)cnn2CC2CC2)c1 208711756 GDJQVMNEEDRUGT-UHFFFAOYSA-N 428.536 4.775 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@H]4CC[C@@H]5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 255243092 NCLLSOCDVMFDSK-PNVCSFFKSA-N 432.645 4.765 0 1 IJAF CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@]3(O)CC[C@]21C 257498746 NYMHFYDQBMRBMB-GASSSPHYSA-N 446.672 4.611 0 1 IJAF endogenous,in-man COc1ccc(-c2nnc(-c3ccc4nc(C56CCC(CO)(CC5)CC6)[nH]c4c3)o2)cc1 586895671 SMYLRZYSYTXZNY-UHFFFAOYSA-N 430.508 4.873 0 1 IJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc([C@H]3C[C@H](O)c4ccccc43)[nH]c2c1 586900276 BCTFMKBJWSEXPU-RXVVDRJESA-N 439.924 4.586 0 1 IJAF CC(C)CCOc1ccc(Br)cc1-c1nc2nc(Br)c[nH]c-2n1 586981233 MPUQTMRNGWCNBM-UHFFFAOYSA-N 440.139 4.921 0 1 IJAF CC(C)n1c(-c2nc3c(C(=O)O)cc(F)cc3[nH]2)cc(Br)c1Br 587005498 XTQXQIXJWXTJJS-UHFFFAOYSA-N 445.086 4.975 0 1 IJAF CC(C)(C)OC(=O)Nc1cnc(-c2nc3c(I)cccc3[nH]2)s1 587023050 IPWXZTVVPUBHRM-UHFFFAOYSA-N 442.282 4.638 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1ccc(OCCOc4ccccc4)c(OC)c1)[C@@H](C2)C3=O 587443558 WFSRKMQBFGOCSX-FNZWTVRRSA-N 432.472 4.650 0 1 IJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(S(=O)(=O)CC(F)(F)F)cc1)CC2=O 587462449 QGVFYLQYHAMNKU-FQEVSTJZSA-N 442.455 4.561 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@@H]2CN(C(=O)OCc3ccccc3)C[C@@H]2C1 587486812 LRINRSFELVOOQF-BZOKFPOPSA-N 435.520 4.727 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]c2nccc(Br)c12 587549847 YMLPBTUMHOVFMD-XLIONFOSSA-N 437.249 4.734 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCN(Cc1ccccc1)CC2(F)F 587558031 URXXIJDVEKKTIO-URXFXBBRSA-N 437.442 4.634 0 1 IJAF CC1(C)COC2(C[C@@H]3C[C@@]4(C[C@@H]3C2)Oc2ccccc2C(=O)[C@@H]4C(=O)c2ccco2)OC1 587608084 JILQYMKXGJJWPN-KCLXPQBDSA-N 436.504 4.682 0 1 IJAF CCS(=O)(=O)c1ccc(Cl)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610840 YEXXPLIPPABQIA-SIKLNZKXSA-N 444.892 4.542 0 1 IJAF O=C(NCc1ccc(Cl)cc1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587654297 RKNMMRBBLSVTEC-UHFFFAOYSA-N 425.822 4.753 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H]3CC[C@H]2CN3C(=O)OC(C)(C)C)N1 587766108 FHAUSNRTGPZDLM-XNOULFJNSA-N 439.369 4.737 0 1 IJAF Cc1ccc(-c2noc(C[C@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)n2)cc1 587797793 UGSOOSPMKNTGJX-ZSEKCTLFSA-N 430.321 4.939 0 1 IJAF CC1(C)[C@H]2CC[C@@]1(CS(O)(O)O)[C@]1(C2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962730603 OHBLBUOGNBQUEK-KNEBKQPDSA-N 433.492 4.578 0 1 IJAF Cc1cc(NC(=O)[C@]2(c3c[nH]c4ccccc34)c3ccc(F)cc3C[C@H]3CCCN32)no1 963097132 FJCSPXJRSWKXRV-IQGLISFBSA-N 430.483 4.506 0 1 IJAF O=c1cc(-c2ccccc2)ncn1CCCCCN1CCN(c2cccc(Cl)c2)CC1 1772589845 GLRJTGHEAQPOOQ-UHFFFAOYSA-N 436.987 4.556 0 1 IJAF COc1ccc(Nc2ncnc3c2[C@H](c2ccc(OC)c(OC)c2)c2c(n[nH]c2C)O3)cc1 1772647580 VRHSTDZQYCZEGE-HXUWFJFHSA-N 445.479 4.563 0 1 IJAF C[C@@H]([C@@H]1CCCCCN1C)[C@]1(O)C[C@H](O)[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356650305 ADJSALUATZOABZ-IYCMSCFDSA-N 445.688 4.523 0 1 IJAF COc1cc2c(cc1OC)[C@@H](NC(=O)CCc1ccccc1)[C@H](OCc1ccccc1)C2 61959108 JXUNGYBWSKSLLH-XNMGPUDCSA-N 431.532 4.635 0 3 IJAF CC[C@@H](O)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4205338 JJODXAMVODQHPR-CUYJMHBOSA-N 448.950 4.986 0 1 IJAF O=C(c1cccc(CN2CCN(c3ccccc3C(F)(F)F)CC2)c1)N1CCCCC1 13779641 RPXWZKCAHYGWQO-UHFFFAOYSA-N 431.502 4.654 0 1 IJAF COc1ccc(CCCN(C)C)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12 28565931 WJEQSSCWDGFIAL-UHFFFAOYSA-N 438.482 4.545 0 1 IJAF O=c1[nH]c2cccc(OCC3CCN(C[C@@H]4CCc5[nH]c6ccc(F)cc6c5C4)CC3)c2o1 45244870 WAFDZIYPGQIZQE-QGZVFWFLSA-N 449.526 4.637 0 1 IJAF Cc1c(OCc2ccccc2-c2ccccc2)ccc2c(N3CCNCC3)cc(=O)oc12 49942644 ZEVYOZBWKYXFBL-UHFFFAOYSA-N 426.516 4.757 0 1 IJAF COc1cc2nc(NC[C@H]3CCCO3)nc(NCc3ccc(Cl)cc3)c2cc1OC 82127265 JUYQIZCDPRKHPA-MRXNPFEDSA-N 428.920 4.503 0 1 IJAF COc1ccccc1CCNC(=O)c1cnc(NCC2CCCCC2)nc1-c1ccco1 82216550 ZOLZUBWIZGFXGP-UHFFFAOYSA-N 434.540 4.710 0 1 IJAF Cc1ccc(/C=C/C(=O)Nc2ccc3nc(N4CCC(O)(C5CC5)CC4)nc(C)c3c2)cc1 84632869 ZCGBKBLWJZCVNF-KPKJPENVSA-N 442.563 4.640 0 1 IJAF CC[C@@H](C)[C@@H](NC(=O)Cc1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1 95572801 BANWPFWYILZWSG-HOYKHHGWSA-N 426.988 4.820 0 1 IJAF Fc1ccc([C@@H](F)COc2cncc3nnc(-c4ccc(OC(F)F)cc4)n23)cc1F 103302920 LWSXCRQHVHDFGX-INIZCTEOSA-N 436.340 4.761 0 1 IJAF COc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1 169695408 PXNVADZFCVEJCW-VXKWHMMOSA-N 433.529 4.922 0 1 IJAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@H]4CC[C@@H]5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 255243095 NCLLSOCDVMFDSK-WMQZXMCKSA-N 432.645 4.765 0 1 IJAF CC1(CNc2cccc(-c3cc(N[C@H]4CC[C@H](N)CC4)ncc3Cl)n2)CCOCC1 261083612 CDOPCSZZBPSJEB-QAQDUYKDSA-N 429.996 4.707 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(C)cc3[nH]2)c1 586930282 JITDQAVINMPLPP-UHFFFAOYSA-N 426.586 4.559 0 1 IJAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(Cl)c(F)cc2[nH]1 586936009 LCRXSLZYZAOKRE-OAHLLOKOSA-N 441.981 4.745 0 1 IJAF Cc1cnc(Cl)c2[nH]c([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)nc12 586962795 ZLLVVDWWXHPKMZ-PVAVHDDUSA-N 430.961 4.614 0 1 IJAF N[C@H](Cc1ccc(O)c(Cl)c1)c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 587052745 KVNDLBMBEDPHJJ-SNVBAGLBSA-N 434.643 4.946 0 1 IJAF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(Br)c(F)c2[nH]1 587112089 GUXHWZWYTZRKOO-KRWDZBQOSA-N 444.226 4.883 0 1 IJAF COc1cc2[nH]c(-c3nn(C)c4nccc(-c5cccc(OC(F)F)c5)c34)nc2cc1F 587129791 GMNZKGQATGBGMU-UHFFFAOYSA-N 439.397 4.928 0 1 IJAF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3c(Br)ccnc3[nH]2)c(O)c1 587240939 SBOKKHOPHCAHLN-UHFFFAOYSA-N 437.297 4.583 0 1 IJAF Nc1ncccc1[C@@]1(c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332131 JAMPGZYHPPBQGO-ZEQKJWHPSA-N 444.437 4.950 0 1 IJAF O=C(O)c1ccc(OC[C@@]2(C3CC3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587345108 DVUSYIIWKWWZDR-BVAGGSTKSA-N 448.446 4.816 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(OCCN3CCCC3)c(Br)c1)O2 587379008 ZJDILZIVEMSWET-NRFANRHFSA-N 445.357 4.521 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1ccc(OCc4cn5cccc(C)c5n4)cc1)[C@@H](C2)C3=O 587435166 CFBWNPRNTZLFCH-OFVILXPXSA-N 426.472 4.719 0 1 IJAF COc1cc2c3c(c1)O[C@@](c1ccc(Cl)cn1)(c1c(N)sc4c1CCC4)[C@@H](C2)C3=O 587451213 JFRWURBSUYDGSM-WNSKOXEYSA-N 438.936 4.567 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(Br)c(F)c(F)c1O 587553073 DMPNKYIIYPAAHE-VBKZILBWSA-N 449.203 4.841 0 1 IJAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cn1ccnc1C 587578386 QNGQFFRCKJQBEA-OZXSUGGESA-N 442.471 4.657 0 1 IJAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1-n1cnc(C)c1 587578434 QQIFFTYBQMZMBI-RDGATRHJSA-N 428.444 4.598 0 1 IJAF CCCCOC(=O)C1=C[C@]2(CC(C)(C)O1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587605762 ARZLZFBVNPEZQH-CJFMBICVSA-N 438.476 4.519 0 1 IJAF CCOC(=O)[C@]1(c2ccc(SC)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587614394 SFWXSFZKRBFTLV-GBXCKJPGSA-N 436.485 4.534 0 1 IJAF O=C(COc1ccc(F)cc1Cl)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655421 GWNFHTFPIAQPGE-UHFFFAOYSA-N 444.796 4.853 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(-n3cncn3)cc2Cl)N1 587695462 NVGWPHCBIDARBG-JEOXALJRSA-N 435.728 4.620 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CC3(CC(NC(=O)OC(C)(C)C)C3)C2)N1 587745753 GMSJXFIYEVUQEJ-DLMFLGNESA-N 439.369 4.785 0 1 IJAF Cc1cc2oc(N)c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(=O)c2cc1C 587745908 KQKBAEFOKMFJPC-WYRIXSBYSA-N 431.305 4.517 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CCC(O)(c3ccc4c(c3)OCO4)CC2)N1 587834947 NLLKJAVLPHUSMN-MFBUALDNSA-N 448.332 4.508 0 1 IJAF COc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccc(Cl)cc4)[nH]n3)S[C@H]2C)cc1 653830204 GQZXBKZMCYRMGK-LBPRGKRZSA-N 436.928 4.744 0 1 IJAF O=C(O)C1=NN(c2ccc(Cl)cc2)C=C[C@]12c1ccsc1CCN2Cc1ccco1 962711102 SXKPMNCDUVZEBW-QFIPXVFZSA-N 439.924 4.723 0 1 IJAF Cc1ccc([C@]2(c3ccc(CN4CCC4)cc3)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1C 962911135 YLFRZQAKRHVWIT-LSYYVWMOSA-N 444.550 4.539 0 1 IJAF Cc1ccccc1-n1ccc([C@H]2N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)c1 962920348 DXJAJODUBYCESP-AZGAKELHSA-N 440.499 4.972 0 1 IJAF Cc1ccc([C@@]2(c3ccc(CN4CCC4)cc3)NCCc3c2c(C(C)C)nn3C)cc1C 962923425 YXBNIYBEGQJZBW-MUUNZHRXSA-N 428.624 4.804 0 1 IJAF NC(=O)c1cc([C@]2(c3cccc(Cl)c3Cl)c3c(F)cccc3C[C@H]3CCCN32)c[nH]1 963096354 DNKXIJWJKKDCML-CMJOXMDJSA-N 444.337 4.872 0 1 IJAF COc1ccc(CN2C[C@H](c3ccc(O)cc3)c3cnc(-c4c(C)noc4C)nc32)cc1 1857615815 JRCBDRCRKONLMK-JOCHJYFZSA-N 428.492 4.615 0 1 IJAF O=C1C=C[C@@H](O)[C@@H]2C[C@@H](O)C[C@H]2C=CCCC[C@H](CCc2ccc(C(F)(F)F)cc2)O1 1857626509 BVKHRFLVYOCGMF-SGCGGLILSA-N 438.486 4.594 0 1 IJAF CN[C@@H](C)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@]5(C)CO[C@@H](C)N(C)[C@H]5CC[C@@]45C[C@]35CC[C@]12C 2356672152 YKTMROCWPCFGFP-RLHDBDDFSA-N 444.704 4.661 0 1 IJAF O=C1N[C@H](Cc2ccccc2)c2nc3ccc(F)cc3c(=O)n2-c2cc3ccccc3cc21 61921353 VICUXKPDBZNBBH-HSZRJFAPSA-N 435.458 4.705 0 3 IJAF COc1ccc(-c2noc(-c3ccoc3)c2C(=O)NCCc2cc(OC)ccc2OC)cc1 774263 NSWXSEMTPKCJID-UHFFFAOYSA-N 448.475 4.600 0 1 IJAF COc1ccccc1[C@@H]1CN(Cc2ccc(Sc3nncn3C)o2)Cc2ccccc2O1 11979321 ZWDGRGAUGWGZKS-QFIPXVFZSA-N 448.548 4.704 0 1 IJAF CC1=C(C)/C(=C\C=C\c2c(C)c(C)cn2[C@@H](C(=O)O)C(C)C)[N+]([C@H](C(=O)O)C(C)C)=C1 14683634 BCNWPJYMKZFDRP-ZRZAMGCNSA-O 427.565 4.826 0 1 IJAF biogenic Cc1ccc(Nc2cc(Sc3ccccc3)nc(N)n2)cc1I 26272554 LMHBYTDETCYXIK-UHFFFAOYSA-N 434.306 4.867 0 1 IJAF CCCCC(=O)N1CCC(CNc2nc3c(s2)CCOc2cc(F)c(F)cc2-3)CC1 26497898 LLQAGYGMFZYKPU-UHFFFAOYSA-N 435.540 4.864 0 1 IJAF COc1ccc(CCC(C)(C)N)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)cnc12 28565895 CRDVXBHHBYGMPQ-UHFFFAOYSA-N 438.482 4.720 0 1 IJAF CCC[C@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2F)c1)C(=O)O 28652321 HCTIJISCCZEGNJ-CQSZACIVSA-N 441.421 4.827 0 1 IJAF COc1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)c(Br)cc1O 28881916 MBYKQGZGQVBHMQ-UHFFFAOYSA-N 437.403 4.625 0 1 IJAF COC(=O)N/C=C/CC[C@@H](C)c1cc(O)c(C(=O)NC/C=C(\C)CCC=C(C)C)c(=O)o1 28952584 ANZRWERSHDYRCR-YLYBGLGESA-N 446.544 4.521 0 1 IJAF CC(=O)O[C@H]1CN([C@@H]2Cc3cccc4cccc2c34)CC[C@@H]1c1cn(C)c2ncccc12 40567084 CESTVULNPDJEOK-ZPZUNKDASA-N 425.532 4.745 0 1 IJAF CCO[C@H](Cc1ccc(OCCN2CC=C(c3cccc(Cl)c3)CC2)cc1)C(=O)O 40917967 IAJDNXGICCSUAS-HSZRJFAPSA-N 429.944 4.540 0 1 IJAF Cc1noc(C)c1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1 40951665 NJXWRFNTEGQAOD-UHFFFAOYSA-N 443.837 4.912 0 1 IJAF Cc1ccccc1-n1c(C)nc2cc(N3C(=O)CS[C@H]3c3ccc(F)cc3)ccc2c1=O 73297809 LZCKQEBARQACRS-VWLOTQADSA-N 445.519 4.920 0 1 IJAF c1ccc(CCc2nc3c(NCc4ccccc4)ncnc3n2CCc2ccccn2)cc1 82178581 AUFADBVQQRDCOO-UHFFFAOYSA-N 434.547 4.861 0 1 IJAF COc1cc2ccc(=O)oc2c(OC)c1OC[C@@H]1C(C)=CC[C@H]2C(C)(C)[C@H](O)CC[C@]12C 85846483 KGVZBKUYBZGQCZ-ALWXHMJKSA-N 442.552 4.959 0 1 IJAF CCN(C)c1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1 95587191 VBHDCLIXKVHTRP-UHFFFAOYSA-N 439.497 4.876 0 1 IJAF CCC(=O)[C@@H]1[C@H](c2ccc3ccc(I)cc3c2)C[C@H]2CC[C@H]1N2C 137010920 XESVDTJFBSOHPO-RCLSDMTESA-N 433.333 4.990 0 1 IJAF CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)[C@H](c2cc3ccccc3n2C)NC(=O)N1 145375413 RHHZFQYMTNDKMQ-QFIPXVFZSA-N 425.517 4.959 0 1 IJAF Cc1cccc(-c2nn(CC(=S)Nc3ccccc3F)cc2-c2ccc3ncnn3c2)n1 169335943 OLPZCEMLNOKNSW-UHFFFAOYSA-N 443.511 4.542 0 1 IJAF Clc1ccc(NCC2CCOCC2)nc1-c1ccnc2[nH]c(C3CCNCC3)cc12 220124220 LGNFTAVRKGAUOE-UHFFFAOYSA-N 425.964 4.584 0 1 IJAF Cc1cc(N2C(=O)c3nn(C4CC4)c(C)c3[C@@H]2c2ccc(Cl)cc2)cn2c(C)nnc12 220301389 BWMCWOZPWHUTGN-NRFANRHFSA-N 432.915 4.589 0 1 IJAF O=c1c2ncn3nc(-c4ccccc4)cc3c2c(-c2ccsc2)nn1Cc1ccccc1 299827858 OKHOKIJSQZNIGG-UHFFFAOYSA-N 435.512 4.883 0 1 IJAF NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2cccc3ccccc23)cc1 473134479 CQSZJPKSXWNIRM-RUZDIDTESA-N 427.529 4.843 0 1 IJAF CCc1ccc2nc(-c3cc(S(=O)(=O)N4CCc5ccccc54)ccc3OC)[nH]c2c1 586956863 XPVCSLAYVTUSAE-UHFFFAOYSA-N 433.533 4.552 0 1 IJAF O=C(COc1ccccc1-c1nc2cc3c(cc2[nH]1)OC(F)(F)O3)Nc1ccccc1F 587155461 ZBEAGZRKDPWQMT-UHFFFAOYSA-N 441.365 4.708 0 1 IJAF CC1=C[C@@]2(CC(=O)N1Cc1ccccc1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587340472 HVIXAQFJIJOBNG-VPUSJEBWSA-N 443.474 4.965 0 1 IJAF Cn1ccnc1C[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587345368 ZGMBLVXJPOSCLO-RSXGOPAZSA-N 428.463 4.762 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](/C(=C\N(C)C)c1ncc(C(F)(F)F)cc1Cl)O2 587380835 BIDDMYZQDJPMEO-VEMDQMBVSA-N 425.838 4.581 0 1 IJAF CCCc1c(O)ccc2c1O[C@](c1ccc(Br)cc1)(c1cncnc1)CC2=O 587458281 RHTIHUBUUYTYNT-JOCHJYFZSA-N 439.309 4.806 0 1 IJAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)c1c(O)cc(O)cc1O[C@H]2c1ccccc1 587536987 ZWTSYYVVJRIQST-RRPNLBNLSA-N 442.467 4.697 0 1 IJAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(Br)c1O 587542861 YUKYIQZBTPTOIH-DYESRHJHSA-N 443.249 4.572 0 1 IJAF COc1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1OCC(F)F 587558968 YNSMPRYBJNBXND-WMZHIEFXSA-N 428.387 4.748 0 1 IJAF COc1ccc(-n2ncc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c2C)cc1 587762568 FXCIBHQLSGNCBH-QKVFXAPYSA-N 430.321 4.715 0 1 IJAF Cc1c(C(=O)O)[nH]c2c1[C@]1(CC(C)(C)C2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587792004 NXZRXYDQUCFDHF-CHNSCGDPSA-N 435.337 4.673 0 1 IJAF CCC[C@@]1(c2cc3ccc(O)cc3oc2=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587838081 AEZYNUUPSGFEQP-YTEVENLXSA-N 446.316 4.978 0 1 IJAF CCCCNS(=O)(=O)c1ccc2[nH]c(-c3ccc(-c4ccccc4OC)cc3)nc2c1 587933521 ZEUJHKWSTSYCMJ-UHFFFAOYSA-N 435.549 4.984 0 1 IJAF CN(C)CCCCOc1ccc([C@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)cc1 962708978 LICYYYOTPUSQPJ-CPJSRVTESA-N 428.617 4.999 0 1 IJAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2ccccc2OCCc2ccccc2)N1 962978035 QMWVTEDVDQUOKD-AUSIDOKSSA-N 443.877 4.928 0 1 IJAF Cc1cccc(N(C(=O)c2ccncc2)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)c1C 1857548281 IHSXBENCYNUAEC-RUZDIDTESA-N 442.563 4.930 0 1 IJAF CC(=O)OCC1=C[C@@H]2CC[C@@H]3[C@@](C)(COC(=O)CC(=O)O)CCC[C@@]3(C)[C@@]23CC[C@H]1C3 2356426326 VASDZRJLMQGQLQ-KGGCCYJHSA-N 432.557 4.517 0 1 IJAF CCCC[C@H](C=CC=C(C)[C@@H]1OC(=O)[C@H](C=C(C)C=C[C@H](O)[C@@H](C)C(C)=O)[C@@H]1C)CO 2356491339 ILWNCKYWOXQWIB-WHOGZOBZSA-N 432.601 4.554 0 1 IJAF CC1(C)[C@H]2CC(=O)O[C@]3(C)C4=CC(=O)O[C@@H](c5ccoc5)[C@@]4(C)CC[C@H]3[C@@]2(C)C=C[C@H]1O 2356702642 NCNXULVCMORARX-LUSLGILCSA-N 440.536 4.505 0 1 IJAF C[C@@]12CCC[C@H]3C[C@@]([C@@H]4C[C@H](CC5=CN[C@H](N)C=C5)CC5(CCCC5)C4)(C[C@@H](N)[C@H]31)O2 2356810990 BDCWVAXCQHNISY-SZQNEYGXSA-N 425.661 4.746 0 1 IJAF COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2ccccc2)=N[C@H]1c1cccc(F)c1 15937407 LXYYCFBEHHEXJY-VWLOTQADSA-N 443.522 4.975 0 3 IJAF CCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)C(C)(C)C)nc32)cc1 18129449 QTSWRTUBNSQYTA-UHFFFAOYSA-N 435.596 4.611 0 3 IJAF COc1ccc(CCC(=O)c2c(O)c(CC=C(C)C)c(O)c3c2O[C@H](C(C)(C)O)C3)cc1 15216667 RGJKZMFTSNVWKJ-NRFANRHFSA-N 440.536 4.505 0 1 IJAF biogenic Nc1ncnc2snc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12 36338825 KIXJPVWFCZCXOL-UHFFFAOYSA-N 430.415 4.998 0 1 IJAF CCC[C@@H](Nc1cncc(-c2ccc(CNC(=O)[C@@H]3CCCNC3)cc2)n1)c1ccccc1 38320440 SAQCEPSGGCGGRA-DNQXCXABSA-N 443.595 4.713 0 1 IJAF CN(C)c1ccc2[nH]c(-c3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3Cl)nc2c1 40402675 VQVNUENBHILZPR-UHFFFAOYSA-N 448.910 4.973 0 1 IJAF CCOC(=O)[C@@H]1CS[C@@H](c2ccc(C(F)(F)F)cc2)N1C(=O)/C=C/c1ccccc1 45301525 FUNNPPBGWDXMOW-DMSRVCJBSA-N 435.467 4.925 0 1 IJAF CCOC(=O)NCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 58503192 HTMXEXWJBFVUFS-HAVACNJGSA-N 435.649 4.749 0 1 IJAF COc1cc(Cn2c(-c3ccco3)nc3cc(N4CCCC4)ccc32)cc(OC)c1OC 68249098 ZJCBKBYGMPDEON-UHFFFAOYSA-N 433.508 4.971 0 1 IJAF C[C@@H]1CC[C@@H](C)N1CCCNc1nnc(-c2ccc(NC(=O)c3ccccc3F)cc2)o1 84632807 BHOFLUAFALWPKK-IAGOWNOFSA-N 437.519 4.803 0 1 IJAF NC(=O)c1cccc(-c2ccc(OCCCN3CC[C@@H](OCc4ccccc4)C3)cc2)c1 84741511 JNMBSVIWHJXOQM-AREMUKBSSA-N 430.548 4.513 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 95911686 QOLRLLFJMZLYQJ-XNAZPWNRSA-N 430.629 4.973 0 1 IJAF biogenic,in-vitro O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(Sc2ccccc2)cc1 96173845 RUHFKYBMZVVZRM-LOSJGSFVSA-N 429.589 4.668 0 1 IJAF C[C@H](c1ccccc1)N1C[C@H]2[C@H](NC(=O)[C@@](O)(c3ccccc3)C3CCCCCC3)[C@H]2C1 101120209 LRNJBUPZDCHNPN-HAHQQODLSA-N 432.608 4.652 0 1 IJAF CCc1ccc([C@H]2C[C@H](NC(=O)N(C)c3ccccc3)CN(C(=O)C3CCCC3)C2)cc1 114342848 DBERYODNBGZKAA-ZEQRLZLVSA-N 433.596 4.970 0 1 IJAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)cc1 586940309 ZLAVZPNOOMMROQ-JTQLQIEISA-N 431.867 4.979 0 1 IJAF Brc1cc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c2cn1 586965015 CXYXBLYTIUGQOH-UHFFFAOYSA-N 441.358 4.530 0 1 IJAF CCOC(=O)c1c(N)sc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1C 586994608 YSHNCCHZBGJCBZ-UHFFFAOYSA-N 430.485 4.948 0 1 IJAF N[C@]1(c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)C[C@@H]1c1ccccc1F 587154040 BTMKAJFDCAHXQT-QLJPJBMISA-N 430.199 4.705 0 1 IJAF Nc1ncccc1[C@]1(c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332130 JAMPGZYHPPBQGO-OZXSUGGESA-N 444.437 4.950 0 1 IJAF COc1ccccc1-n1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cn1 587339874 GHCXQWIYUFXINC-AOYPEHQESA-N 444.462 5.000 0 1 IJAF CCOC(=O)c1nocc1[C@@]1(c2ccc(F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587510017 UCPGGLSFFSTEHO-VWLOTQADSA-N 435.451 4.778 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1cc(Cl)c(Cl)cc12 587551886 KVNYTOMWRSXATK-UWJYYQICSA-N 428.227 4.508 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(=O)NCc2ccccc2Cl)N1 587694830 IGGODCGFDCINFO-ODXCJYRJSA-N 439.756 4.698 0 1 IJAF CCOC(=O)CCC[C@]1(C(F)(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587704317 IOTIKWSRKHLVPC-HWPZZCPQSA-N 426.248 4.613 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@]2(F)CCN(C(=O)OC(C)(C)C)C2)N1 587719825 LZNUTMJSLKSIAI-CFGAKRJMSA-N 445.348 4.687 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCc3nn(-c4ccccc4)cc32)N1 587757729 HPAYJJACGMTLCB-JLCFBVMHSA-N 426.333 4.888 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]32)N1 587774907 QLSFOCSDONBVSX-ZCGOYUJASA-N 439.369 4.595 0 1 IJAF COc1cccc([C@@]2(c3cccnc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587774955 OPWXOUPZEXWNJP-PEBXRYMYSA-N 427.317 4.818 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(OCCCC(=O)O)c2)N1 587798448 XZMMSOGCXOXZTO-ASSNKEHSSA-N 436.321 4.630 0 1 IJAF COC(=O)c1ccc2c([C@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)c[nH]c2c1 587802121 JZGFKAIVGKTUMH-WIUDPPPLSA-N 431.305 4.654 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H](C)Oc1ccc2c(c1)CCC2 587867656 MDAGBHJLLRAUFB-CYBMUJFWSA-N 431.414 4.569 0 1 IJAF COc1cc2c(cc1OC)[C@]1(CCCc3cccc(C)c31)N(C(=O)c1ccccc1N)CC2 963133371 BLUJRDRFZOUXIH-NDEPHWFRSA-N 442.559 4.873 0 1 IJAF C[C@H](Oc1ccccc1F)[C@@]1(C)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963170137 HYTQKKLSLKZADD-PJZBOPKMSA-N 431.813 4.780 0 1 IJAF O=C(N[C@H](Cn1ccnc1)C(=O)c1cccc(Cl)c1)c1ccc(-c2ccccc2)cc1 1857601020 BCCBJWABNQCNLU-HSZRJFAPSA-N 429.907 4.885 0 1 IJAF CC1=C[C@H](CNC(=O)c2ccco2)[C@@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(F)cc1 2356321601 DMPZLFHEOLYPTH-TUNNFDKTSA-N 426.532 4.710 0 1 IJAF CC(C)CC[C@H](O)[C@H](C)[C@@H]1CC[C@H]([C@@H]2CC=C3C[C@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO 2356456190 UKIITENPLDPEOU-OPRWZOSDSA-N 434.661 4.901 0 1 IJAF CN[C@@H]1CCC2=CC3=CC[C@]4(C)[C@H]([C@H](C)N(C)C(C)=O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@H]2C1(C)C 2356833530 KHGMPIKCFBZSOQ-GQNJPESSSA-N 442.688 4.937 0 1 IJAF CCc1nc2ccc(C(=O)NCC3CCCCC3)cn2c1N(CCC(C)C)CCN(C)C 61906258 HZFRQUXUYLXYLK-UHFFFAOYSA-N 441.664 4.621 0 3 IJAF CN(C)c1cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)ccc1Cl 13762134 BVMHGKDLDJCDMO-UHFFFAOYSA-N 443.878 4.681 0 1 IJAF CSc1cccc(N2C(=O)CN(C3CCN(CC4=CC[C@H]5C[C@@H]4C5(C)C)CC3)C2=O)c1 28957103 DRMXFAVULZSLJY-AVRDEDQJSA-N 439.625 4.634 0 1 IJAF C[C@H](NC=O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(=CC3=CC[C@]12C)CC[C@H](N(C)C)C4(C)C 34580548 KIKPXXYWOBPSRR-LHKLUNQESA-N 428.661 4.547 0 1 IJAF CCCc1c(OC)c(NC(C)=O)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12 40897286 JOGFZFCSLPUFNN-UHFFFAOYSA-N 428.920 4.823 0 1 IJAF CCN(CC)C(=N)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1 40975678 NXYGOSJGMZNVSR-UHFFFAOYSA-N 449.942 4.907 0 1 IJAF COc1cc2nc(N(C)C3CCCC3)nc(NCCCCCN3CCCC3)c2cc1OC 95493503 WXENRLJCEOSCNM-UHFFFAOYSA-N 441.620 4.704 0 1 IJAF C[C@]1(COc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CCn2cc([N+](=O)[O-])nc2O1 115611563 NUSXIGWKAHRZFJ-HXUWFJFHSA-N 449.385 4.977 0 1 IJAF CC[C@@H]1c2ccccc2CCN1C[C@H](O)COc1cccc(-c2ccc3ncn(C)c3c2)c1 220891975 IFUBQSXECPBBIS-WNCULLNHSA-N 441.575 4.989 0 1 IJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1cccc(F)c1Cl 261089310 DEUONJSDDZMOOP-KRWDZBQOSA-N 446.837 4.635 0 1 IJAF O=S(=O)(c1cccc(OC(F)(F)F)c1)N1CCCc2cc(-c3cccnc3)ccc21 299828304 QRQKYEQPCPZJSG-UHFFFAOYSA-N 434.439 4.789 0 1 IJAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3cc(C(=O)O)c(F)cc3[nH]1)N2 587032337 SVYMUOCBCHOMRA-ISKYKNHCSA-N 432.502 4.527 0 1 IJAF COc1cc(OC)c2[nH]c(-c3ccc(C(F)(F)F)cc3I)nc2c1 587179435 VTCTZOBHSOAXCR-UHFFFAOYSA-N 448.182 4.871 0 1 IJAF C[C@]1(CC(=O)Nc2ccc(F)cc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587328683 BWTQJBAFHUOPJK-ISKFKSNPSA-N 441.405 4.956 0 1 IJAF CCOc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c(Br)c(Cl)c1O 587378286 UCKNKPHPWFFJGB-CYBMUJFWSA-N 426.694 4.804 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(Br)cc(OC(F)(F)F)c1O)O2 587381825 IBXLHWWQMLDTNU-CYBMUJFWSA-N 432.192 4.650 0 1 IJAF COc1cc2c3c(c1)O[C@]1(C[C@@H]4[C@H](CC[C@]5(C)C(=O)CC[C@@H]45)c4ccc(O)cc41)[C@@H](C2)C3=O 587453420 YXHPBIZPJVRBOF-GNNFMPLNSA-N 444.527 4.926 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1cccc3c(I)n[nH]c13)CC2=O 587468214 IUWXELYBIUSDHF-MRXNPFEDSA-N 448.260 4.532 0 1 IJAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)Nc1cc(Br)c(Cl)cc12 587495915 GTANGKAEHKMJSQ-HXUWFJFHSA-N 432.701 4.794 0 1 IJAF COc1ccc(OC)c(-c2n[nH]cc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587592325 GQIIRSRXLIIPGN-OFVILXPXSA-N 444.443 4.502 0 1 IJAF O=C(O)Cc1c(-c2ccc(I)cc2)[nH]c2ccc(F)c(Cl)c12 587630851 RDDYXRKCBXPFFP-UHFFFAOYSA-N 429.616 4.859 0 1 IJAF Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 587649445 JRCDEXCPCMCQBJ-UHFFFAOYSA-N 430.835 4.804 0 1 IJAF CCOc1ccc(-c2nn(C(=O)c3ccnc(Cl)c3)c(=O)c3ccccc23)cc1OCC 587669520 SJQBRMLLXFQFJG-UHFFFAOYSA-N 449.894 4.598 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(c2ccc(Cl)cc2)N1 587705581 YTWKRHXLCRZYHJ-NSPYISDASA-N 426.713 4.884 0 1 IJAF COc1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1cccn1 587757172 GAOGOGLWEIAYKG-RCDICMHDSA-N 444.348 4.639 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@H]2CCCN2C(=O)OC(C)(C)C)N1 587762858 UWLDYOKOKVFIOI-ZINOCKGTSA-N 427.358 4.737 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(-c3cnn(C)c3)cc3ccccn23)N1 587771534 MEVXTUJOCRYIBT-ZSEKCTLFSA-N 439.332 4.865 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CN(C(=O)OCc3ccccc3)CC2)N1 587771766 XQIUTLHDFHTQNM-OYHNWAKOSA-N 445.332 4.874 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cnc3ccccc3c2C(=O)O)N1 587777290 GONNLSJFRCTJHT-FIKIJFGZSA-N 429.289 4.632 0 1 IJAF COc1nc(N2CCCCC2)sc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587856634 YDTNCPDYSDAIHH-MEDUHNTESA-N 440.382 4.667 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1nccc(-c2cnn(C)c2C)n1 587860626 ZUHJKRHXFZSFSG-UHFFFAOYSA-N 429.311 4.744 0 1 IJAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@H](c2ccc(OCc3ccc(F)c(F)c3)cc2)N1 963238461 ZDJRDVJDMIJFOK-JWQCQUIFSA-N 446.453 4.780 0 1 IJAF Cc1nc2ccc([C@]3(O)CC[C@@H](O)CC3)cc2c(=N[C@H](C)c2cccc(C(F)(F)F)c2)[nH]1 1857535903 VZNDYKUEFWDFOK-FOZYCNAUSA-N 445.485 4.675 0 1 IJAF Cc1cc(Cn2c(N3CCNCC3)nc3c(-c4ccncc4)cc(Cl)cc32)cc(C)c1F 1857644851 ZFRXFUHGXKKIHY-UHFFFAOYSA-N 449.961 4.966 0 1 IJAF CN1C[C@H](NC(=O)Nc2cccc(F)c2)C[C@H]1c1nc(-c2ccc3ccccc3c2)no1 2356468664 LQCCHLGDAOGDGN-RTWAWAEBSA-N 431.471 4.596 0 1 IJAF CC(C)Oc1ccccc1N1CCN([C@H](C)c2cccc(C(=O)N3CCCCC3)c2)CC1 13779668 MFZUUTXPCFSYKC-JOCHJYFZSA-N 435.612 4.983 0 1 IJAF Cc1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1 28231760 PVGSEFSHXBYYNX-UHFFFAOYSA-N 428.883 4.820 0 1 IJAF C[C@@H](CC(=O)OC[C@@]1(CO)C/C(=C/c2ccccc2C(F)(F)F)C(=O)O1)CC(C)(C)C 40874378 XQXQQBOUXDFWOM-HZGBXSETSA-N 442.474 4.772 0 1 IJAF COC(=O)CSc1nc(-c2ccnc(N[C@@H](C)C(C)C)c2)c(-c2ccc(F)cc2)[nH]1 40950521 ZBTSCOUWXOOHDF-AWEZNQCLSA-N 428.533 4.999 0 1 IJAF CCn1c2ccccc2c2cc(NC(=O)CCn3nnc(-c4ccccc4F)n3)ccc21 40975575 HMRUGQIFAQWKBQ-UHFFFAOYSA-N 428.471 4.636 0 1 IJAF CCCc1nc(-c2ccccc2)c(CNCCCN2CCN(c3ccc(F)cc3)CC2)o1 53276644 QTXOMIHNMOCASO-UHFFFAOYSA-N 436.575 4.735 0 1 IJAF Cc1ccc(-c2nc3c(NCCc4ccc(F)cc4)ncnc3n2CCN2CCCCC2)o1 82187329 RPLSNUQUJCUWBE-UHFFFAOYSA-N 448.546 4.674 0 1 IJAF C[C@@H](c1ccc(-c2cccc(=O)n2C)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O 96178518 KOHHZLNLCRJZCB-CCLHPLFOSA-N 446.547 4.624 0 1 IJAF C[C@@H]1c2c[nH]nc2-c2cc(F)c(F)cc2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1 96906442 BHPKZTGYPPFGGC-SECBINFHSA-N 429.370 4.644 0 1 IJAF COc1ccc([C@H](CC(=O)c2cc3ccccc3oc2=O)Nc2ccc(C(=O)O)cc2)cc1 103171051 IDDBECKCOGYPNC-QFIPXVFZSA-N 443.455 4.926 0 1 IJAF COc1cc2c(cc1F)[C@@]1(CO2)C(=O)N(Cc2ccc(C(F)(F)F)o2)c2ccccc21 103200173 NVZCZIZTIQZLEL-NRFANRHFSA-N 433.357 4.671 0 1 IJAF CN[C@@H](C)C(=O)Nc1ccc2c(n1)CN([C@H](C)C1CCC1)C(=O)N2c1cccc(Cl)c1 143472940 OIQCZTRNJCTGSE-LSDHHAIUSA-N 441.963 4.544 0 1 IJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OCc1ccccc1)CC2 144039251 DSRWOQAOQUWKGH-UHFFFAOYSA-N 449.478 4.823 0 1 IJAF COc1ccc([C@@H]2[C@@H](C(=O)C(C)C)C(=O)C(=O)N2c2ccc(-c3ccsc3)cc2)cc1 169695656 BGWBZUWZCXUUHA-FCHUYYIVSA-N 433.529 4.922 0 1 IJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H]4C[C@]45CCc4ccccc45)[nH]c3c2)cc1 586887857 JGJZHWUYWAULNU-BWKNWUBXSA-N 445.544 4.744 0 1 IJAF O=S(=O)(/C=C/c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1)c1ccccc1 586924405 PVFOCGLFQBKPRY-VOTSOKGWSA-N 447.232 4.669 0 1 IJAF Fc1ccc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c2c1Br 587019383 ZHJBMIMAAMUZJW-UHFFFAOYSA-N 446.301 4.950 0 1 IJAF COC(=O)C1=C(C)NC(C)=C(c2nc3cccnc3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587056177 NVRMPZKAGPWYIQ-QGZVFWFLSA-N 429.307 4.830 0 1 IJAF O=C(O)c1cccc2nc(CSc3nnc(-c4ccccc4F)n3-c3ccccc3)[nH]c12 587153205 NSKQEDDXSIRFGB-UHFFFAOYSA-N 445.479 4.940 0 1 IJAF O=C1Oc2cc(O)ccc2C(=O)[C@H]1[C@@H](Cc1cc2c3c(cccc3n1)CC2)c1ccccc1 587216713 KLEPNHJWSCXPSS-BKMJKUGQSA-N 435.479 4.783 0 1 IJAF CCOC(=O)[C@H](F)[C@@H]1CCC[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587329062 KLACNXNUOKJJOC-DINKTKQASA-N 430.447 4.720 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C=C(CO)OC=C1OCc1ccc(Cl)c(Cl)c1)O2 587373527 DTDBMXNEEGPSPB-QFIPXVFZSA-N 448.302 4.553 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(C=C(CO)OC=C1OCc1ccccc1Cl)CC2=O 587461988 MHJDODFXRWAUSB-DEOSSOPVSA-N 442.895 4.667 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](CC(=O)Nc1cccc(OC)c1)(c1cccnc1)CC2=O 587469512 IXTGADVILJOPPD-SANMLTNESA-N 446.503 4.638 0 1 IJAF CCOC(=O)C(=O)C[C@@]1(c2ccc(Cl)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587498766 GMAIHAWPWRAPNZ-XMMPIXPASA-N 426.896 4.602 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccn1-c1ccc2c(c1)OCO2 587577687 OLDISABRVDVKIX-RCZVLFRGSA-N 427.412 4.615 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(NC(=O)C(F)(F)F)c2)N1 587709386 MAVLZMGIMBECQF-JDNHERCYSA-N 431.227 4.713 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCCN3CCCC3)cc2)N1 587766030 MFNOFLQVODXLNR-QRQCRPRQSA-N 433.365 4.686 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CCC(=O)Nc1ccc(C)cc1C 587867544 IWIRWKSZYDVAMW-UHFFFAOYSA-N 446.429 4.648 0 1 IJAF CC[C@H](c1ccc(OC)c(OC)c1)c1nc2cc(C(=O)OC)cc(Br)c2[nH]1 587927745 UBACFNYJAANDAK-CYBMUJFWSA-N 433.302 4.671 0 1 IJAF CC(C)(C)OC(=O)NCCOc1cccc([C@@H]2c3ccc(F)cc3C[C@@H]3CCCN32)c1 963088323 DUVWFXPRKGNXIS-NZQKXSOJSA-N 426.532 4.839 0 1 IJAF Cc1ccc(NC(=O)Nc2nc3nn(CCC(C)C)cc3c3nc(-c4ccco4)nn23)cc1 13607052 SREXVYUNAYYXLG-UHFFFAOYSA-N 444.499 4.733 0 1 IJAF CCCCCC(=O)N[C@H](C)C(=O)S[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O 26573355 QOPRVAOJXCZKHH-DYESRHJHSA-N 427.566 4.694 0 1 IJAF CC[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](O)c1cc(-c2ccc3c(c2)OCO3)nc2ccc(OC)cc12 26579998 JTIOYXKZXOONCA-MUFCAHJZSA-N 446.547 4.793 0 1 IJAF C[C@@H]1CCC[C@@H](C)N1CCCCCN1C(=O)[C@@H](c2ccc(C(=N)N)cc2)Oc2ccccc21 27326836 YPXOVUQIYGTCJX-UMEGOILYSA-N 448.611 4.871 0 1 IJAF CNC(=O)c1cccc(COc2ccc3cc([C@H]([C@H](C)N(C)C)n4ccnc4)ccc3c2)c1 28345011 YRZCYALYRQWTET-SIBVEZHUSA-N 442.563 4.514 0 1 IJAF CO[C@H]1[C@H](c2ccccc2)O[C@@H]2CO[C@@H](c3ccc(-c4ccccc4)cc3)O[C@H]2[C@@H]1OC 28571993 LMKHVCQVRQNKDH-UBMUWRQFSA-N 432.516 4.938 0 1 IJAF O=C(N/C(C(=O)N1CCCCC1)=C(\Br)c1ccccc1)c1ccc(Cl)cc1 38148940 VRONOCXVLACJGB-HNENSFHCSA-N 447.760 4.846 0 1 IJAF COc1cc(C(=O)N2c3ccccc3[S@](=O)c3ccc(Cl)cc32)cc(OC)c1OC 72110053 XRVNNJFZUAVRDZ-SSEXGKCCSA-N 443.908 4.824 0 1 IJAF CC/C=C\C/C=C\C/C=C\CCCCC[C@@H](O)CC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C 96094957 ZJZLUQLCVQGASB-UIQJTYRWSA-O 438.629 4.639 0 1 IJAF in-vitro CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1 96929398 JNHHGXCTUXTLQS-UHFFFAOYSA-N 444.000 4.697 0 1 IJAF CC1CCN(C(=O)CSc2nc3c4ccccc4nc-3c(O)n2-c2ccccc2)CC1 100705404 CZQDGWKLOFCBPY-UHFFFAOYSA-N 432.549 4.582 0 1 IJAF C[C@@H]1C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4OP(=O)(N4CC4)N4CC4)[C@@H]3CC[C@@H]2CC1=O 136800903 DACUNLDRGUVBLL-OVAZJJSHSA-N 434.561 4.969 0 1 IJAF CC(C)c1cc(-c2ccc(C(N)=O)c(N)c2)c2cccc(-n3cnc(-c4cccnc4)c3)c2n1 145585693 OWMUBESFOMTHRV-UHFFFAOYSA-N 448.530 4.954 0 1 IJAF COc1ccc(-c2cc(CO[C@]3(C(F)(F)F)Oc4ccccc4C=C3C(=O)O)on2)cc1 169309672 USYSIBNSEZNHLE-NRFANRHFSA-N 447.365 4.686 0 1 IJAF COc1cccc(CN2CCN([C@H](c3ccccc3Cl)[C@@H](O)c3ccccc3)CC2)c1 169330601 POOSPTYPYGSBON-FTJBHMTQSA-N 436.983 4.941 0 1 IJAF CCCn1cc(-c2cnc3ccc(NC(=O)N[C@H](C)CCCc4ccccc4)nc3n2)cn1 169704097 MLZSHDLFCMASLV-GOSISDBHSA-N 443.555 4.831 0 1 IJAF O=C(Oc1ccc(F)cc1)N1CCC(N(C(=O)c2ccc(-c3cnco3)cc2)C2CC2)CC1 223659042 DSRIYYUMAOYBSJ-UHFFFAOYSA-N 449.482 4.749 0 1 IJAF N[C@H]1CC[C@H](Nc2nccn3c(-c4cccc(NCc5ccc(Cl)cc5)n4)cnc23)CC1 261155858 PXRKCHGZPPJPCJ-WGSAOQKQSA-N 447.974 4.739 0 1 IJAF Cn1c2c(c3ccccc31)CC(=O)N(c1ccc(Cl)cc1)[C@@H]2C(=O)NC1CCCCC1 299824106 FVTGPYRULFHRNV-DEOSSOPVSA-N 435.955 4.911 0 1 IJAF CCOC(=O)CC[C@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339979 RNGDRMSCURRMFR-ILBGXUMGSA-N 435.451 4.524 0 1 IJAF COc1ccc(NS(=O)(=O)c2ccc3nc(COc4cc(C)cc(C)c4)[nH]c3c2)cc1 587564392 KRLACYXDFRTVOQ-UHFFFAOYSA-N 437.521 4.568 0 1 IJAF C[C@@H](NC(=O)OC(C)(C)C)[C@@]1(C2CCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576043 DUHNWGKVBOVVJA-IPLFZHMSSA-N 439.508 4.806 0 1 IJAF COc1ccccc1[C@]1(c2ccccn2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587584702 AEFPDNGKZPCMLC-JYFHCDHNSA-N 425.440 4.701 0 1 IJAF Cc1cc(C(F)(F)F)nn1[C@H](C)C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587659216 YWUSXGQXVQVLMZ-CYBMUJFWSA-N 444.388 4.628 0 1 IJAF CCOc1ccc(-c2nn(C(=O)c3ccncc3Cl)c(=O)c3ccccc23)cc1OCC 587668323 KBCKQJFXCOQIBT-UHFFFAOYSA-N 449.894 4.598 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(C(=O)OC(C)(C)C)CC2(F)F)N1 587723350 XDZDQTSUDWYDDT-VOJFVSQTSA-N 449.311 4.594 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccc(N)c(N)c2)N1 587744905 DBYKXHTXAVUYGY-MCMMXHMISA-N 426.333 4.579 0 1 IJAF CC(=O)n1cc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(C)cnc21 587759779 VMJYYKCPFLVMJJ-QKVFXAPYSA-N 430.321 4.704 0 1 IJAF COC(=O)c1cc(Br)c2[nH]c(C3(c4ccccc4)CCC(=O)CC3)nc2c1 587971049 RMRNQKPCUFKQKF-UHFFFAOYSA-N 427.298 4.541 0 1 IJAF COc1ccc(CCN(CCc2ccccc2)CCc2ccc3c(c2)OCO3)cc1OC 653771359 ZNLILBIPXCBHOV-UHFFFAOYSA-N 433.548 4.762 0 1 IJAF COC(=O)c1ccccc1OCc1cc([C@H]2NCCc3c2sc(C)c3C)ccc1OC 963016720 ZXKHGTDAPUCHDT-HSZRJFAPSA-N 437.561 4.974 0 1 IJAF CC[C@]1(C2CCN(C(=O)OC(C)(C)C)CC2)NCCc2cnc3c(OC)cccc3c21 963047882 QDRVJCNMCUPFFG-RUZDIDTESA-N 425.573 4.642 0 1 IJAF Brc1ccc2nc3c(c(NCCCN4CCOCC4)c2c1)Cc1ccccc1-3 1857573803 BZSQBVRULSGADQ-UHFFFAOYSA-N 438.369 4.703 0 1 IJAF Cc1cccc(-c2c(-c3ccc4nsnc4c3)cnn2CC(=O)Nc2ccccc2F)n1 1857596823 YDPQHZIVRHOJDK-UHFFFAOYSA-N 444.495 4.703 0 1 IJAF C[C@]1(O)CCC[C@@H]2c3c(cc4oc(C5(O)CCCC5)cc(=O)c4c3OC3CCCC3)O[C@H]21 2356315300 LYGOPYPAIFCGOU-YBEMNCNDSA-N 440.536 4.656 0 1 IJAF O=C1C[C@@H](c2ccccc2)N=C2N(Cc3ccc4c(c3)OCO4)C/C(=C/c3ccccc3)N12 203471793 VICJGZSGNLZQKR-UWYGHVLSSA-N 437.499 4.602 0 3 IJAF CCOc1ccc(F)c(CCNC(=S)Nc2ncc(C(F)(F)F)s2)c1Cl 13759865 MFJMKWIDCDUHBK-UHFFFAOYSA-N 427.876 4.882 0 1 IJAF Cc1cc2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2cc1-c1cccc(O)c1 35861734 OUHRROUUMISCGY-UHFFFAOYSA-N 441.535 4.924 0 1 IJAF CCCC[C@H](/C=C1/C[C@@](CO)(COC(=O)c2ccc(C(F)(F)F)cc2)OC1=O)CC 40891689 DFKOVQVZRMOBBJ-CTXCMQQJSA-N 428.447 4.683 0 1 IJAF COc1cc2ncnc(N3CCC[C@H](c4ccccc4)C3)c2cc1OCc1cccnc1 72113507 DIIPOKFHWRIHNM-NRFANRHFSA-N 426.520 4.996 0 1 IJAF CCOC(=O)C1=C(C(=O)OCC)N(c2ccc(Cl)cc2)CN(c2ccc(Cl)cc2)C1 96927605 XFSJCXQAIABPHF-UHFFFAOYSA-N 449.334 4.658 0 1 IJAF COCCN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccccc1 115232777 YMNIWRMZCZDPNC-UHFFFAOYSA-N 426.357 4.506 0 1 IJAF O=C(NC[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1)C1CCCC1 168293453 STHGOBBIGPVVNN-ZRNYENFQSA-N 443.385 4.522 0 1 IJAF COc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccc(Br)c2)c1 299841167 YHTLSYQCYVLFLO-UHFFFAOYSA-N 425.282 4.962 0 1 IJAF Nc1noc2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c12 299870678 WRSNNDASDSZYCI-UHFFFAOYSA-N 430.439 4.574 0 1 IJAF FC1(F)Oc2cc3nc(CSc4nnc(C5CC5)n4Cc4ccccc4)[nH]c3cc2O1 586966080 DCOPSCZUCDHYTL-UHFFFAOYSA-N 441.463 4.694 0 1 IJAF O=C(/C=C/c1nc2cc(Br)c(Br)cc2[nH]1)Nc1ccc(F)cc1 587167855 YQAFZAPRQNIRMW-AATRIKPKSA-N 439.082 4.879 0 1 IJAF Cn1cc([C@@]2(c3cccc(F)c3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cn1 587340724 YYCVNIHFEQLSNJ-ILBGXUMGSA-N 432.426 4.707 0 1 IJAF CCOC(=O)c1c(C)[nH]c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C 587343716 DDWBPWCKDOTKGD-PXDATVDWSA-N 437.467 4.927 0 1 IJAF C[C@@]1(c2c[nH]c3cc(C(=O)O)ccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587347188 OMLRNZDXOIRBLK-DHLKQENFSA-N 431.419 4.985 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(CCCC[C@@H]2N2CCSCC2)[C@@H]1c1ccc(F)cc1 587375909 VWLJDHHJLKNFSG-ZDXQCDESSA-N 427.541 4.620 0 1 IJAF COc1cc2c3c(c1)O[C@](CCc1ccccc1)(c1ccccc1OC[C@H]1CO1)[C@@H](C2)C3=O 587457177 ZWZPRHVNLCAGOV-ZLIGTFTASA-N 442.511 4.749 0 1 IJAF COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Br 587681854 YDDWBTUQNHESDB-XLFHBGCDSA-N 429.127 4.983 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(NC(=O)C(F)(F)F)c2)N1 587711185 WJOSLYWQPRXHIU-MGNBDDOMSA-N 445.254 4.887 0 1 IJAF Cc1ccc(C(=O)N2CCC3(CC2)N[C@@H](C)Cc2ccc(F)c(Br)c23)cc1 587770279 SGCITTRIJZWAAN-HNNXBMFYSA-N 431.349 4.562 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@H]1CC[C@@H]2CN(C(=O)OC(C)(C)C)C1 587776677 YDEXZXSFIXABSL-HWXRSXNUSA-N 439.369 4.595 0 1 IJAF Cn1c(=O)n(C[C@H]2CC[C@H](NC(=O)c3cc(Cl)ccc3Cl)CC2)c2ccccc21 653666704 XLKDLKZZQDMKMU-KOMQPUFPSA-N 432.351 4.636 0 1 IJAF COc1cc2c(cc1OC)[C@@]1(COC(C)(C)C1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962675658 OLKQAXDICMTVKN-HSZRJFAPSA-N 449.469 4.815 0 1 IJAF O=C(O)c1ccc(-c2ccccc2[C@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962760538 FULGQEKJWKSKEF-RTWAWAEBSA-N 425.406 4.787 0 1 IJAF COc1cccc2c1[C@]1(C(=O)[C@@H](c3ccccc3)O2)c2c(F)cccc2C[C@@H]2CCCN21 963092854 AOVAJLNJLFQYEE-UYDITSSVSA-N 429.491 4.801 0 1 IJAF Cc1cc(C)cc([C@]2(c3cccc(CN4CCC4)c3)NCCc3c(C(=O)O)cccc32)c1 963132454 QHYVEUBNUSOJTH-NDEPHWFRSA-N 426.560 4.645 0 1 IJAF CCc1cccnc1[C@]1(C)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963472373 QBCYNDUYMDFLAP-WXVAWEFUSA-N 439.515 4.541 0 1 IJAF COc1cc(/C=C2\CCCN(C(=O)/C=C/c3cc(C)ccc3C)C2=O)cc(OC)c1OC 1857556451 XIQNMXFEUXOUGE-QQQPHYRHSA-N 435.520 4.575 0 1 IJAF COc1cc2c(cc1C(=O)NC1CCCC1)CC[C@H]1C(C)(C)c3nc(C)ncc3C[C@]21C 1857616549 XIWBVFRTDOFPOK-WNCULLNHSA-N 433.596 4.820 0 1 IJAF COc1ccc(OC[C@@H]2c3sc(C)nc3CCN2C(=O)c2cccc(Cl)c2)cc1 1911578111 RHLLJJXJXMDHGB-HXUWFJFHSA-N 428.941 4.932 0 1 IJAF CCC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)C(C)=C2C[C@@H]2C(C)=CC[C@@H](OC(C)=O)[C@]12C 2356387978 NAKVJBOANQPPSJ-LMPWSLQOSA-N 430.541 4.585 0 1 IJAF C[C@@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(C)(C)O 2356792940 KCMLIOHNIZXHAZ-NDGJEUGHSA-N 448.688 4.691 0 1 IJAF COc1cccc(-c2cc3nc(NCCOc4ccccc4Cl)n(C)c(=O)c3s2)c1 61904623 QCOFXINUPUJPQK-UHFFFAOYSA-N 441.940 4.815 0 3 IJAF Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(C)C)c2)n1 3987100 ZNRKDXPBZXBAKF-UHFFFAOYSA-N 446.550 4.687 0 1 IJAF CCCCCCC1=NO[C@@H](c2ccc(Cl)cc2F)[C@H]1C(=O)NCCN(CC)CC 4213587 RVEDSDYNTMIEKF-SFTDATJTSA-N 425.976 4.951 0 1 IJAF O=C(O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)C[C@H](Cc2ccccc2)C(=O)O)cc1 26500356 MTIKEXSWCQTDKS-VXKWHMMOSA-N 431.488 4.516 0 1 IJAF CCOC(=O)[C@H](C(=O)O)[C@H]1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)ccc21 28565951 WJKHDMILMYVVAG-GMAHTHKFSA-N 449.503 4.565 0 1 IJAF COc1cc(OC)c2c(c1)Oc1ncnc(Nc3cccc(Br)c3)c1NC2 28571131 CNPUYEVNXXILAH-UHFFFAOYSA-N 429.274 4.718 0 1 IJAF CC(C)(c1cc(-c2cccc(C(=O)Nc3ccncc3)c2)c2ncccc2c1)S(C)(=O)=O 36268792 XVFXPIPTQRSUTA-UHFFFAOYSA-N 445.544 4.829 0 1 IJAF CCCCCCNC(=O)[C@@H]1Cc2c([nH]c3cc(Cl)ccc23)C2(CCN(CCC)CC2)N1 45191145 JOQRFVUJBSXCNQ-QFIPXVFZSA-N 445.051 4.733 0 1 IJAF CC/C=C\C/C=C\C/C=C/CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O 64746670 DVNZKWQUAXJYGB-ZGDPLQDRSA-N 432.494 4.589 0 1 IJAF in-vitro COc1ccc([C@H]2[C@H](C(=O)c3cccs3)[C@@]3(C(=O)Nc4ccccc43)N3CCC[C@H]23)cc1 66262087 AJTNQWYDVXRPPP-DNRBGDKYSA-N 444.556 4.665 0 1 IJAF Cc1ccc(-c2nc3c(NCCCc4ccccc4)ncnc3n2CC[C@H]2CCCN2C)o1 82179948 IWAAVQIPLDMUAL-OAQYLSRUSA-N 444.583 4.924 0 1 IJAF CN(C)Cc1ccc2c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c(Cl)ccc2c1 136247557 OQICVMYHDNIADM-UHFFFAOYSA-N 443.934 4.614 0 1 IJAF Cc1ccc(-c2ccc3cc(C(=O)c4cnn(-c5ccc6[nH]c(C)nc6c5)c4N)[nH]c3c2)cn1 149874918 RVDIEUJUJGRHHU-UHFFFAOYSA-N 447.502 4.722 0 1 IJAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OC[C@H](C)N4CCCC4)cc3)oc2c1 168597479 PZLWHKZNPDOYFI-ZWKOTPCHSA-N 446.551 4.608 0 1 IJAF CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccc(Cl)cc2[nH]c1=O 205279495 ZVQVPCXMYNBDDB-UHFFFAOYSA-N 435.952 4.569 0 1 IJAF Cc1nc([C@H]2C[C@H]2c2nc3ccccc3n2Cc2ccccc2)cc(-n2nc(C)nc2C)n1 205280978 WHRFJZSNZMNANE-LEWJYISDSA-N 435.535 4.652 0 1 IJAF COc1ccccc1C[C@H](N)CNc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3 223666411 YBZMRYATNBZJEI-SFHVURJKSA-N 445.592 4.623 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 255261180 QMQIQBOGXYYATH-OKHGQKLZSA-N 430.629 4.685 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 255261286 QOLRLLFJMZLYQJ-JERVBBMQSA-N 430.629 4.973 0 1 IJAF O=C1c2ccccc2-c2cc(-c3ccc(S(=O)(=O)C(F)F)cc3)nc3ccc(O)c1c23 586985993 JJXLDNJEAARZAP-UHFFFAOYSA-N 437.423 4.815 0 1 IJAF FC(F)(F)C(F)(F)c1cc2nc(-c3ccnc4[nH]cc(Br)c34)[nH]c2cn1 587001953 BYVOGTQHEFFACY-UHFFFAOYSA-N 432.150 4.918 0 1 IJAF O=C(O)c1cc(Br)cc2nc([C@H]3CCCN3C(=O)Nc3ccc(F)cc3)[nH]c12 587167164 OFVJADZVIPLQOA-OAHLLOKOSA-N 447.264 4.532 0 1 IJAF O=C1c2ccc(O)cc2O[C@](CCN2CCOCC2)(c2ccccc2)[C@H]1c1ccc(F)cc1 587345540 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4.927 0 1 IJAF Nc1ccc(-c2cc(O)n(-c3ccc(F)c(C(=O)OCc4ccccc4)c3F)c2O)cc1 587944042 XMKUYICWZAYZFH-UHFFFAOYSA-N 436.414 4.773 0 1 IJAF COc1ccc([C@H](C)[C@H](OC(C)=O)c2ccc3c(c2OC)C=CC(C)(C)O3)nc1OC 653751505 CJCVSAUYNAMSDS-QKKBWIMNSA-N 427.497 4.700 0 1 IJAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@H](c3cnn(-c4ccc5ccccc5c4)c3)N12 962643240 PVDNAVKBDGFLOS-NAKRPHOHSA-N 448.526 4.762 0 1 IJAF C[C@@H]1C(=O)O[C@H]2[C@H]3[C@@H](C)c4nc(NC(=O)Cc5cccs5)sc4C[C@@]3(C)CC[C@H]12 2356311706 BGRLQULKXSPNMP-IALKFQOFSA-N 430.595 4.639 0 1 IJAF CC(C)CC=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C 2356534496 DZECUSKDCWYJLV-UAFFIUDWSA-N 432.645 4.509 0 1 IJAF CC(C)c1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H](C)CN(C)C)cc1 4054557 NAGKZPASFFPYPJ-POCHDABASA-N 427.976 4.622 0 1 IJAF Cc1cc(Br)c2c(c1)[C@H](NCCCNc1cc(O)c3ccccc3n1)CCN2 13487802 ZPSIVYGZEXJFJH-GOSISDBHSA-N 441.373 4.960 0 1 IJAF Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(c(-c4ccccc4)nn3C)NC(=O)C2)cc1 13743174 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CCC[C@@H]1CN(CCCC[C@H]2CNC(=N)N2CC2CCCCC2)C(=N)N1C[C@@H](C)CC 299863463 PAKFODRRZWQRAU-ACIOBRDBSA-N 432.701 4.713 0 1 IJAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5c(F)cccc5[nH]4)[nH]c23)cc1 586952421 CWTBEUGYMXFVLX-UHFFFAOYSA-N 436.468 4.660 0 1 IJAF O=C1c2ccccc2-c2cc(Cc3nc(-c4ccc5c(c4)OCO5)no3)nc3ccc(O)c1c23 586989622 MJPQORPLDPVVRZ-UHFFFAOYSA-N 449.422 4.521 0 1 IJAF FC(F)(F)C(F)(F)c1cc2[nH]c(-c3cccn4c(Br)cnc34)nc2cn1 587008424 VNFMMGPAQWRECJ-UHFFFAOYSA-N 432.150 4.689 0 1 IJAF CCCOc1cc2nc(C[C@H](NC(C)=O)c3ccc(C)cc3)[nH]c2cc1Br 587208134 ZNUUDNAHCDBSOC-KRWDZBQOSA-N 430.346 4.843 0 1 IJAF O=C(c1ccc(Br)c(Cl)c1)c1c(CO)oc2cc(Br)cnc12 587274093 SJDFZUCGCZAIPP-UHFFFAOYSA-N 445.494 4.730 0 1 IJAF CCOC(=O)c1[nH]c2c(c1C)[C@]1(CCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587344129 FSNKGKYXUUMLKP-NVQXNPDNSA-N 449.478 4.935 0 1 IJAF CC[C@@H]1CCCCN1C(=O)C[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587344294 MYHXDFNIYKRRCS-DVKBMCPXSA-N 425.500 4.830 0 1 IJAF CN(C)c1cccc(Br)c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587542835 YREXBYDPBOPGEU-SIKLNZKXSA-N 440.293 4.924 0 1 IJAF CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=Cc5nc6nc(O)nc(O)c6cc5C[C@]4(C)[C@H]3CC[C@]12C 587561195 FFEAFLOKNWPNKX-KMSHXVCYSA-N 431.536 4.599 0 1 IJAF CN1CCC([C@]2(c3ccccc3F)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587568880 OTWMTEYPOSRZAL-ZEQKJWHPSA-N 433.479 4.730 0 1 IJAF COc1ccc(OC)c(-c2n[nH]cc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587592330 GQIIRSRXLIIPGN-SQJMNOBHSA-N 444.443 4.502 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(Br)ncc2F)N1 587733976 PYDVDAZNCUYZAB-BCTVWOGZSA-N 432.106 4.683 0 1 IJAF CCC[C@@]1(c2cc3ccc(O)cc3oc2=O)N[C@H](C)Cc2cc(Br)c(F)cc21 587839202 DQRPPRLVPQADNV-VERVWZFWSA-N 446.316 4.978 0 1 IJAF F[C@@H]1CCN(CCOC[C@H]2CCCCN2c2ncc3c(-c4ccccc4)csc3n2)C1 653679829 ZBIQBFOAHJMYMM-WOJBJXKFSA-N 440.588 4.778 0 1 IJAF CCc1nn2c(-c3ccc(F)cc3OC)c(-c3cc(OC)c(OC)c(OC)c3)nc2s1 653769991 QLKPWRBQFVGJRK-UHFFFAOYSA-N 443.500 4.861 0 1 IJAF CSc1ccc([C@]2(C3CCC3)N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1 962642825 RFRDCVMZXNVYQX-CTNGQTDRSA-N 437.483 4.950 0 1 IJAF Cc1ccc(-n2cccc2[C@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)c(C)c1 962646979 TYPRQXXBZXZGHV-SQHAQQRYSA-N 425.532 4.830 0 1 IJAF Cc1cc(=O)c(O)c(C(c2ccc(CCc3ccccc3)cc2)c2oc(C)cc(=O)c2O)o1 1857656121 UEJPIJRIQVWZCA-UHFFFAOYSA-N 444.483 4.586 0 1 IJAF CNC(=O)c1cc(Oc2ccc3c(C)c(-c4noc(C(F)(F)F)n4)sc3c2)ccn1 1857758394 KYQPPTJIPCQWQJ-UHFFFAOYSA-N 434.399 4.825 0 1 IJAF CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC(=O)[C@]4(C)[C@H]3CC[C@]12C 2356425925 NGKGCAWHVVDTNN-LEJGGFCXSA-N 434.661 4.733 0 1 IJAF C[C@H]1CN=C(C(=O)[C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C1 2356516693 GUZJOYUPXPLIPY-IGLDKNQOSA-N 427.629 4.871 0 1 IJAF COc1ccc([C@@H]2C=CCN(C(=O)c3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1 18091020 ZIQYJOMMLGKHMO-VWLOTQADSA-N 444.506 4.616 0 3 IJAF CC(C)c1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H](C)CN(C)C)cc1 4205258 MZYCLPUPCILOGK-YTJPUZGESA-N 427.976 4.622 0 1 IJAF COc1cc(O)c2c(c1Cc1ccc(O)cc1)CCc1c-2ccc2c1C[C@H](C(C)(C)O)O2 14709575 OCGQQYGGYOKOMB-RUZDIDTESA-N 432.516 4.537 0 1 IJAF biogenic c1cc2cc(c1)C[n+]1ccc(c3ccccc31)NCCCNc1cc[n+](c3ccccc13)C2 28360115 RHYSYNPRVSVLPO-UHFFFAOYSA-P 432.571 4.892 0 1 IJAF C[C@H]1CC(=O)Nc2c(CCN3CCN(c4nsc5ccccc45)CC3)cc(Cl)cc21 28527346 RBLPPBDKZLTTRW-HNNXBMFYSA-N 441.000 4.760 0 1 IJAF Cc1ccc([C@H](C(=O)NC2CCN(C(=O)CCc3cccnc3)CC2)C2CCCCC2)cc1 28818658 MGXOJHNGMQFIDT-HHHXNRCGSA-N 447.623 4.794 0 1 IJAF CN1CCN(c2cccc3ccc(OCc4noc(-c5ccc(Cl)cc5)n4)cc23)CC1 28880812 RWBAALSQDXRHFB-UHFFFAOYSA-N 434.927 4.874 0 1 IJAF C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 33820972 CEGKKENOGCRSLA-CPOXXCQMSA-N 434.661 4.733 0 1 IJAF C[C@](O)(COC(=O)c1ccccc1C(F)(F)F)c1cc2cc(N)c(C(F)(F)F)cc2[nH]1 34801537 HKGQAXPIWKLDGY-SFHVURJKSA-N 446.347 4.852 0 1 IJAF CP(C)(=O)c1ccc(Nc2ncnc3c2ncn3/C=C/c2cccc3[nH]ccc23)cc1 40847217 RONIOIPFUMELRH-ACCUITESSA-N 428.436 4.927 0 1 IJAF O=C(Nc1ccc(F)c(F)c1)c1cc2c(OCCCNCc3cccnc3)cccc2[nH]1 64510505 ZAVPXPPEVNYYBQ-UHFFFAOYSA-N 436.462 4.652 0 1 IJAF CCCOc1ccc(-c2cc(OCCN3CCC4(CC3)OCCO4)c3ccccc3n2)cc1 96271016 ICLBAZDUNRCWOX-UHFFFAOYSA-N 448.563 4.908 0 1 IJAF CCC1(CC)C[C@@H](NC(=O)Nc2ccc3c(c2)N(C)C(=O)CC3)c2cc(F)ccc2O1 143502754 OHZAOKDQHCPTJF-LJQANCHMSA-N 425.504 4.939 0 1 IJAF COc1ccc2c(c1)C(=O)N(Cc1ccccc1-c1ccccc1)[C@H]2C(=O)NC(C)(C)C 143521174 HMIDWZJRKIHHSW-XMMPIXPASA-N 428.532 4.974 0 1 IJAF O=C1c2cc(-c3ccc(C(F)(F)F)cc3Cl)ccc2OCCN1Cc1ncccn1 206194487 CUVRBHYXQXVWDC-UHFFFAOYSA-N 433.817 4.851 0 1 IJAF CCS(=O)(=O)c1cccc(Cc2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)c1 586921504 BDPULSWPCDSHFN-UHFFFAOYSA-N 447.276 4.729 0 1 IJAF COC(=O)c1cc(Br)c2[nH]c(Cc3nc(-c4ccsc4)oc3C)nc2c1 587026743 HKIQPBTUNHQPNR-UHFFFAOYSA-N 432.299 4.728 0 1 IJAF CCCCNS(=O)(=O)c1ccc2nc(CCCOc3ccc(Cl)cc3C)[nH]c2c1 587066762 RGMJUBLJWYMETC-UHFFFAOYSA-N 435.977 4.615 0 1 IJAF 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C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCOc3ccc(Br)cc32)N1 587682320 LFTDEHXRGHUKPW-YPMLDQLKSA-N 441.138 4.911 0 1 IJAF COc1cc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OC(F)F 587721044 VGYQFUSDNKSSPK-GIGQVBGESA-N 430.264 4.996 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cn([C@H](C)C(=O)O)c3ccccc23)N1 587760126 XJLIEPYVBBZNEO-GIYNXVAASA-N 445.332 4.986 0 1 IJAF Cc1cccc(C(=O)N2CCC3(CC2)N[C@H](C)Cc2ccc(F)c(Br)c23)c1 587766367 GLNDKTFFMZXKLE-OAHLLOKOSA-N 431.349 4.562 0 1 IJAF CCOC(=O)C[C@]1(CCc2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587797708 NBICLAQZWJDQQK-NYHFZMIOSA-N 434.349 4.904 0 1 IJAF COc1cc(C[C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OC 587810006 WCHBCGOLJCEVFX-LAJNKCICSA-N 438.337 4.606 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1ccc(O)cc12 587833399 NFYZAVXWUKXSJZ-MYODQAERSA-N 438.296 4.664 0 1 IJAF CC(C)c1ccc([C@]2(c3ncco3)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962719151 ZGKLVOJFOBFNMX-KNQAVFIVSA-N 448.416 4.847 0 1 IJAF Clc1ccc2c(NCCCn3cnc4c(N5CCCC5)nc(Cl)nc43)ccnc2c1 1772646118 MOLUYJVPILVFCQ-UHFFFAOYSA-N 442.354 4.784 0 1 IJAF Cc1ccc(N(C(=O)c2c(C)noc2C)[C@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 1857601827 FVNRUONRBQPSRC-DEOSSOPVSA-N 446.551 4.832 0 1 IJAF CC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@@H](c1ccc(O)cc1)[C@@H](O)C3=O 2356493305 NUBHOIPWYZSJCA-JCYRPKCISA-N 436.504 4.858 0 1 IJAF CC[C@@H]1C(=O)C[C@H]2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)[C@H]3CCC[C@@H]1[C@@H]32 206954939 BIRSXDIBQMPYIX-ZAZSQAOESA-N 430.397 4.788 0 3 IJAF Cc1cccc(-c2nn3c(c2-c2ccc4ncn(CCCN5CCCC5)c4c2)CCC3)n1 6718673 BUPOPEPJCVXMNX-UHFFFAOYSA-N 426.568 4.702 0 1 IJAF COc1ccc([C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c2ccc(S(C)(=O)=O)cc2)cc1 27203458 ZMPJSDQFIZWXOW-JWQCQUIFSA-N 449.572 4.826 0 1 IJAF O=C(O)COc1ccc(-c2ccc(Cl)cc2)cc1C(=O)c1cnn(-c2ccccc2)c1 36127029 YVBANBQEFCQYAS-UHFFFAOYSA-N 432.863 4.887 0 1 IJAF COc1ccc(-c2cccc(NC(=O)c3cccc(F)c3)c2)cc1CN1CCCN(C)CC1 45227813 JOEYPYYYLJFBFN-UHFFFAOYSA-N 447.554 4.891 0 1 IJAF COc1ccc(-c2ccn(-c3ccc(O)c(C(=O)O)c3)c2-c2ccc(C(N)=O)cc2C)cc1 68198712 WTSPDBCGFHJZKO-UHFFFAOYSA-N 442.471 4.631 0 1 IJAF CN1CCC(COCc2cc(C(F)(F)F)cc(N3CCCC3)n2)(c2ccccc2)CC1 95586916 JOTAAZWGDRXATN-UHFFFAOYSA-N 433.518 4.881 0 1 IJAF Cc1ccncc1-c1cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc2cc1C 96167753 MOJOCQXBHQPQMN-UHFFFAOYSA-N 440.551 4.922 0 1 IJAF Cc1cc(C(=O)N(C2CC2)C2CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1cnco1 223658414 PBEHGIOEQIXQRX-UHFFFAOYSA-N 425.529 4.654 0 1 IJAF Nc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3ccccc3Cl)no2)cc1 299866995 XEVYWXCPXAPZLW-UHFFFAOYSA-N 433.899 4.514 0 1 IJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc([C@H]3C[C@@H](O)c4ccccc43)[nH]c2c1 586900274 BCTFMKBJWSEXPU-GHTZIAJQSA-N 439.924 4.586 0 1 IJAF CCOC(=O)COc1ccccc1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586989242 CGUXXQFBOUGZEC-UHFFFAOYSA-N 425.440 4.761 0 1 IJAF O=C(O)c1cc(Br)cc2nc(-c3cc4cnccc4nc3C(F)(F)F)[nH]c12 587116462 XYHVREXNOCNQRP-UHFFFAOYSA-N 437.175 4.653 0 1 IJAF COc1cc2c3c(c1)O[C@]1(CCN(C(=O)OC(C)(C)C)c4cc(F)ccc41)[C@@H](C2)C3=O 587426537 DBESDTDYJGRFPR-XDHUDOTRSA-N 425.456 4.622 0 1 IJAF COC(=O)C(=O)C[C@@]1(c2ccc(Cl)c(Cl)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587508844 UHFFQXMKPUUJSP-HSZRJFAPSA-N 447.314 4.865 0 1 IJAF O=C(c1cccc(COc2cccc(Cl)c2)c1)n1ncc2ccc(Cl)cc2c1=O 587652198 XRUXZSOUVMPTEW-UHFFFAOYSA-N 425.271 4.971 0 1 IJAF COc1cccc(-n2cc([C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)cn2)c1 587763124 IEYOABFYLUHXCR-ASSNKEHSSA-N 430.321 4.580 0 1 IJAF COCCCOc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587792411 KXDGTICGNJNWDJ-ASSNKEHSSA-N 438.337 4.636 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2sc(N3CCCC3)nc2Cl)N1 587852511 LYISCFDSRADMDK-YMTOWFKASA-N 430.774 4.922 0 1 IJAF COc1ccc(-c2cc(C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)O)co2)cc1OC 621431080 LTFLGTAFLVTQIV-OAQYLSRUSA-N 445.471 4.543 0 1 IJAF FC(F)(F)c1cccc2c1[C@@H](C1CCN(Cc3cccnc3)CC1)NCC21CCOCC1 962958237 PHAUJEJARLOYRN-HSZRJFAPSA-N 445.529 4.705 0 1 IJAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@]2(CCc3c(Cl)cc(F)cc32)N1 963189002 VBLLNGXWOAYACX-FUHWJXTLSA-N 434.216 4.940 0 1 IJAF Cc1cc2nc([C@H]3[C@H]4c5cc(Oc6ccnc7c6CCC(=O)N7)ccc5O[C@H]43)[nH]c2cc1F 1772589848 VUZCEFIOTAPEKC-XPWALMASSA-N 442.450 4.724 0 1 IJAF NC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCN(CC1CCCC1)C2 1772649443 ZORNQUQGZNUWDH-UHFFFAOYSA-N 432.977 4.693 0 1 IJAF CNc1cc(Oc2ccc(NC(=O)Nc3ccc(Br)cc3)cc2F)ncn1 1772657309 ICIWAFWWIKERAV-UHFFFAOYSA-N 432.253 4.856 0 1 IJAF CC(C)=CCCC(C)=CCc1ccc2c3c(c[nH]c13)C[C@H](CO)NC(=O)[C@@H](C(C)C)N2C 2356412840 DJJIOAVFYUVXOF-ATIYNZHBSA-N 437.628 4.897 0 1 IJAF CC1=C[C@H](CNC(=O)C2CCCCC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 2356816120 CXUWHPGOYAXSDC-HBMCJLEFSA-N 439.604 4.564 0 1 IJAF CCCCC(=O)N(Cc1ccco1)[C@H](C(=O)NCc1ccccc1)c1ccc(OC)cc1 2356873218 ZDNITJPZHFZSBQ-VWLOTQADSA-N 434.536 4.865 0 1 IJAF Cc1cc(Cn2nc(-c3ccccc3)cc2C(=O)NCc2cccc(C(F)(F)F)c2)on1 36384167 KIQGSTRBPSAKIR-UHFFFAOYSA-N 440.425 4.844 0 3 IJAF C[C@@]1(C(=O)NCc2cccc3ccccc23)CCN1C(=O)C1(c2ccccc2)CCCC1 61906873 OVQJEKJVVFXEKN-MHZLTWQESA-N 426.560 4.959 0 3 IJAF CC(=O)c1cccc(-c2ccnc3c2C[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)O3)c1 61928052 GEQJNWGLLJRBFW-FQEVSTJZSA-N 426.394 4.912 0 3 IJAF O=C(NCCc1ccc(F)cc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccsc1 768632 JKFRLRDQZJTVMO-TZIWHRDSSA-N 428.916 4.991 0 1 IJAF CCOc1ccc(-c2onc(-c3ccc(OC)cc3)c2C(=O)N[C@@H](CO)[C@H](C)CC)cc1 774067 BEFOJOZYSKBFKE-IERDGZPVSA-N 438.524 4.553 0 1 IJAF COC(=O)Nc1cccc(/C(=C\c2c(C(=O)O)[nH]c3cc(Cl)cc(Cl)c23)C(=O)O)c1 13609288 OKFDIJVJTDYVBH-XYOKQWHBSA-N 449.246 4.976 0 1 IJAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=O)CN1C1CCCCCCC1 15955414 YAQKSTRKTJPXOJ-SQHAQQRYSA-N 441.575 4.966 0 1 IJAF biogenic CCOC(=O)Nc1cc2c(c(N)n1)N=C(c1ccc(OCc3ccccc3)cc1)[C@@H](C)N2 28106320 CATINXDHZCVFMD-OAHLLOKOSA-N 431.496 4.746 0 1 IJAF C[C@@H]1CN(c2ncccc2C(F)(F)F)CCN1c1nc2cc(C(F)(F)F)ccc2[nH]1 35801101 OUYIEMLENYKDPH-LLVKDONJSA-N 429.368 4.711 0 1 IJAF COc1ccc(Br)cc1[C@@H](O)[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 40835055 PTNYHHKLZSKCGO-CABCVRRESA-N 448.260 4.623 0 1 IJAF O=C(O)c1ccc(F)c2c1C[C@@H](N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 40939583 SUNHIPUUUZYMRU-GOSISDBHSA-N 440.490 4.935 0 1 IJAF in-vitro COc1cncc(/C=C/c2cncc(C(=O)NCCc3ccc(Cl)cc3Cl)c2)c1 45229209 SSANCXRDDRSMBW-NSCUHMNNSA-N 428.319 4.935 0 1 IJAF Oc1ccc2c(c1)[C@]13CCN(CC4CCCC4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3 64527100 QWTULUQEUAAAGP-MPFGFTFXSA-N 440.587 4.529 0 1 IJAF COc1ccc(-c2nc3c(NCc4ccccc4C)ncnc3n2C[C@H]2CCCO2)cc1 82180115 FSNLXNIIQSYWRN-OAQYLSRUSA-N 429.524 4.601 0 1 IJAF CC1(C)Cc2cc(Cl)ccc2C(N[C@H](Cc2ccsc2Br)C(=O)O)=N1 96908788 XAIGXXBVAAGPCS-CQSZACIVSA-N 441.778 4.531 0 1 IJAF COc1cccc2c1O[C@@H](CN1[C@H]3CC[C@@H]1C[C@@](O)(c1csc4ccccc14)C3)CO2 100984889 WHNFSMFOYMLNKR-BGWODGLRSA-N 437.561 4.564 0 1 IJAF CC(C)(C)OC(=O)/C=C/c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(Br)cc1 103230703 MIWUIWPARKIFIM-YRNVUSSQSA-N 442.309 4.534 0 1 IJAF COc1cnc2ccc(C(F)(F)c3nnc4c(F)cc(-c5cscn5)cn34)cc2c1 144529348 PKBNSFDYLATYAR-UHFFFAOYSA-N 427.411 4.689 0 1 IJAF Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2cccc3ccccc23)c2cc[nH]c2c1=O 146372702 QMPNYTDAJDKBAZ-UHFFFAOYSA-N 444.512 4.883 0 1 IJAF Cc1cc(-c2n[nH]c3cc(NC(=O)NCc4ccc(Cl)c(Cl)c4)ncc23)ccn1 205437070 ZPXWPJRFSMMPQL-UHFFFAOYSA-N 427.295 4.957 0 1 IJAF COc1ccc(-c2cc(Nc3cccc(N4CCC[C@@H]4C)n3)c3nccn3n2)cc1OC 207396372 DORQFBODTNICON-INIZCTEOSA-N 430.512 4.541 0 1 IJAF Cc1cc(-c2nc(-c3ccc(OCC(F)(F)F)c(F)c3)n3c2CCOCC3)cc(C)n1 221748862 FTLHBGLRIYDJSQ-UHFFFAOYSA-N 435.421 4.882 0 1 IJAF O=C(CC(F)(F)F)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1 261186101 XLYRRJFZVKDMFE-UAPYVXQJSA-N 438.534 4.818 0 1 IJAF Cc1cc(C(=O)N2CC[C@@]3(C[C@H](C)N(C(=O)OCC(C)(C)C)C3)C[C@H]2C)cc2c[nH]nc12 473147577 FSHHIYCYKBYPLX-UZEJHQAJSA-N 440.588 4.759 0 1 IJAF CCS(=O)(=O)c1cccc(Cc2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)c1 586922016 KFHBFZHJIVWGLW-UHFFFAOYSA-N 447.276 4.729 0 1 IJAF Cc1ncc(-c2nc3ccc(I)cc3[nH]2)c(C)c1Br 586978956 MLRANECCMXYJQN-UHFFFAOYSA-N 428.071 4.609 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(CCCc3nn(-c4ccccc4)nc32)[C@@H]1c1ccc(F)cc1 587342623 OOLVMAPYHKJZEF-BVAGGSTKSA-N 441.462 4.703 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(Cl)cc1)c1ncccn1 587545532 HAKUDKWJYIEIHP-HYBUGGRVSA-N 430.847 4.741 0 1 IJAF COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(Cl)c1OC(C)=O 587696896 UWMGVUJPBUORMN-DYBLOJMWSA-N 442.712 4.799 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(SCC(=O)O)c(F)c2)N1 587724059 DOYARCUUHXZMLS-APBUJDDRSA-N 442.325 4.702 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(=O)NC2CCCCCCC2)N1 587746935 JLILLTLTEXLPNU-LHSJRXKWSA-N 425.386 4.957 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)([C@H]2CC[C@@H](C(=O)O)C2)N1 587826360 KNKZZDZLCUIBPB-HNXXJTBVSA-N 432.333 4.867 0 1 IJAF CC(=O)c1ccc2c(c1)[C@@]1(C[C@H](C)c3ccccc31)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962623780 LTKNSSNAFNMEFB-LHFVIUMPSA-N 435.520 4.886 0 1 IJAF COc1ccc([C@@]2(c3cccs3)c3cccc(F)c3CCN2[C@@H]2CCSC2)cn1 962719414 VULGBNJVZPCICZ-HXOBKFHXSA-N 426.582 4.946 0 1 IJAF O=C1C[C@H](c2ccsc2)C[C@@]2(C1)N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963174180 BAVLNZRTYOFZLW-KHDYIWLOSA-N 443.874 4.751 0 1 IJAF COc1ccc2c(c1)OC=C(c1ccccc1)[C@@]21N[C@H](C)Cc2c(OC)ccc(OC)c21 963634615 KYLPAKMXLGAGHA-CRYYWNKWSA-N 429.516 4.924 0 1 IJAF O=C(O)C[C@@H](Nc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)c1cccc(F)c1 1857551910 VZOGCCZCPQTNOO-HSZRJFAPSA-N 435.499 4.828 0 1 IJAF CCOC(=O)C1=C2CCCN2C(c2nccs2)=N[C@H]1c1cc(Cl)sc1Cl 1857748714 ZONDRJSKUYBDLK-ZDUSSCGKSA-N 428.366 4.926 0 1 IJAF CO[C@@H](C(=O)Nc1ccnn1C1CCN(Cc2ccc(Cl)s2)CC1)c1ccccc1 12574784 YHHWRCUVRRWXGB-OAQYLSRUSA-N 444.988 4.761 0 3 IJAF O=C(O)Cc1nn(Cc2nc3cc(Br)ccc3s2)c2ccc(Cl)cc12 13650634 IJMOQPWUPWPCFU-UHFFFAOYSA-N 436.718 4.737 0 1 IJAF CCCc1nc2c(C)ccnc2n1Cc1ccc(O[C@@H](C(=O)O)c2ccccc2OC)cc1 29334095 INLKHARSPJICMT-XMMPIXPASA-N 445.519 4.954 0 1 IJAF CCCCN(CC(=O)N1c2ccccc2-n2cccc2[C@@H]1c1ccc(OC)cc1)C(C)=O 33534383 CQSNSJRRVQAFSH-SANMLTNESA-N 431.536 4.571 0 1 IJAF COCCOc1ccc(-c2ccc(NC(=O)Nc3cccc(C)c3)cc2)c2c(N)[nH]nc12 35323779 CPMMIVUAUOMULB-UHFFFAOYSA-N 431.496 4.790 0 1 IJAF CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccc(Cl)cc4)CC3)ccc2[nH]1 45256484 WTIUQHNBWSFVMR-UHFFFAOYSA-N 441.959 4.589 0 1 IJAF in-vitro CN1CCC[C@H]1CCn1c(CC(C)(C)C)nc2c(NCCc3cccc(F)c3)ncnc21 82179749 DBWMABGURGKXTF-FQEVSTJZSA-N 438.595 4.693 0 1 IJAF CCCCNC(=O)c1cc(NC(=O)CN2CCCCC2)ccc1Oc1ccc(F)cc1 84713417 WLIWNEIWJISROK-UHFFFAOYSA-N 427.520 4.572 0 1 IJAF N[C@@H](COc1cncc(-c2ccc3c(c2)/C(=C\c2ccc[nH]2)C(=O)N3)c1)Cc1ccccc1 102922385 NWMPVMMGSHXANZ-PFRKPPGBSA-N 436.515 4.518 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](CO)CO2 135605370 NZQMLFKQRZBSPM-CAKNJAFZSA-N 430.629 4.686 0 1 IJAF CCNC(=O)Nc1cc(Cl)c(Nc2ncnc3cc(OC)c(OC)cc23)cc1Cl 169324383 UUCMRXHEAMOCFV-UHFFFAOYSA-N 436.299 4.839 0 1 IJAF CCOC(=O)[C@@H]1[C@@H](c2cccc(C)c2)N(c2ccccc2)O[C@@]12C(=O)Nc1ccccc12 169327980 VOXWBQBKTSJFJW-PPJWLVRDSA-N 428.488 4.515 0 1 IJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1cccc(Cl)c1F 203881021 QMYVIHFJAPEKPX-KRWDZBQOSA-N 446.837 4.635 0 1 IJAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(C)c(Cl)cc2[nH]1 586935921 KEHNMXZEINWYKN-INIZCTEOSA-N 438.018 4.914 0 1 IJAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(F)c(F)cc3[nH]2)C[C@@H](C)O1 586967549 AOYMYMHKLDLNKX-CHWSQXEVSA-N 441.507 4.690 0 1 IJAF Nc1nc(O)c2nc(-c3c4c(nc5ccccc35)/C(=C/c3ccc(Cl)cc3)CC4)[nH]c2n1 587077881 ZAYNJRLLPWWUNG-ACCUITESSA-N 440.894 4.996 0 1 IJAF N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2ccc(I)cc2[nH]1 587080392 PPBNLBHESYCPKJ-ZDUSSCGKSA-N 436.684 4.545 0 1 IJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc([C@@](F)(Cl)C(F)(F)F)[nH]c2c1 587090452 QQKZJBOZHGCNFE-AWEZNQCLSA-N 442.221 4.941 0 1 IJAF O=S(=O)(c1ncccc1-c1nc2c(Cl)cc(C(F)(F)F)cc2[nH]1)C(F)(F)F 587127534 WCILUJXGFHYEIQ-UHFFFAOYSA-N 429.729 4.591 0 1 IJAF Nc1c(F)cc(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)cc1F 587134574 JXEIKPSCEVRRRF-UHFFFAOYSA-N 434.855 4.545 0 1 IJAF Cc1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c2c1 587172817 NEQQQFGIHAZEQJ-MRXNPFEDSA-N 445.542 4.645 0 1 IJAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 587223837 GTAJCFTZKGRCNB-HNNXBMFYSA-N 428.517 4.923 0 1 IJAF C[C@]1(CC(=O)NCCCc2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341438 XROVNRUFHRADNE-AHKZPQOWSA-N 447.506 4.788 0 1 IJAF COc1cc2c3c(c1)O[C@@]1(CCN(C(=O)OC(C)(C)C)C[C@@H]1c1ccccc1)[C@@H](C2)C3=O 587440467 ZVYGGARJJISJBM-UNVFRBQDSA-N 435.520 4.606 0 1 IJAF CCN(CC)Cc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OC 587570996 KJERCCTXRKHMNM-JYFHCDHNSA-N 433.504 4.946 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C[C@@H]1CC[C@H](C2)N1Cc1ccccc1 587594169 LUEIGCZWOPCIBG-FMWAUHEISA-N 427.500 4.920 0 1 IJAF Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1CN(Cc1ccccc1)C(=O)OC(C)(C)C 587650667 QJENEMNYVGNVCG-UHFFFAOYSA-N 428.554 4.817 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(C(F)(F)F)nc3sccn23)N1 587723399 WOXLZDTVXHJBEL-JVXZTZIISA-N 434.256 4.940 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(c2cc(F)cc(F)c2)N1 587733246 QAPZYNVHFGWRGJ-OVWNDWIMSA-N 428.248 4.509 0 1 IJAF COCCn1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(OC)ccc21 587756788 MDRZRRALIKILGV-XMHCIUCPSA-N 447.348 4.822 0 1 IJAF COc1ccccc1[C@]1(c2ccccn2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587770935 KSDBSOZOYHUDCE-FPTDNZKUSA-N 427.317 4.818 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(C3CCCCC3)cc2)(C(O)O)N1 587827474 PKDBFTISAXVEFJ-PSLXWICFSA-N 448.376 4.724 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C/C(=O)O)(c2ccc3c(c2)CCCC3)N1 587832429 YUQMUIRRKASGCN-JXYMISIXSA-N 444.344 4.886 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1nn(-c2ccccc2)cc1O 587865794 JFEHMSJUVUPPRC-UHFFFAOYSA-N 442.397 4.547 0 1 IJAF COc1ccc2[nH]cc(CCNC(=O)CC3CCN(Cc4cccc(Cl)c4)CC3)c2c1 653884628 ISXDWWZNJTUJSL-UHFFFAOYSA-N 439.987 4.791 0 1 IJAF CC(C)(C)[C@@]1(c2cc(F)c(F)c(F)c2)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962638674 NKHPRLFKPHIPIT-XOBRGWDASA-N 447.375 4.891 0 1 IJAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@](c2c(F)cccc2F)(c2cncc3ccccc23)N1 962909414 XGXHPZLXMJVWRL-DHLKQENFSA-N 434.417 4.543 0 1 IJAF CC(C)c1ccccc1NC(=O)C[C@]1(C)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962986569 DFBGEDNMMYRHSQ-JTSKRJEESA-N 436.886 4.585 0 1 IJAF Cc1ccc(C(=O)[C@@H](Cn2ccnc2)NC(=O)c2ccc(-c3ccccc3)c(F)c2)cc1 1857568178 OPWMCDMSFNKOMS-XMMPIXPASA-N 427.479 4.679 0 1 IJAF Cc1nc2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)N(C)Cc3ccccc3)[C@H](O)[C@@H]1[C@H]2C 2356508676 NOMQAXGPCJFDIX-AVVIXBFJSA-N 426.626 4.799 0 1 IJAF CC(C)C[C@@]1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)C=CCN1C(=O)c1ccccc1 8829498 WFCXMVMEKAHDJA-HSZRJFAPSA-N 448.460 4.958 0 3 IJAF CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(OC)c(Cl)c2)CC1 95665469 DHZPVOBOBOZKRK-UHFFFAOYSA-N 431.960 4.963 0 3 IJAF CCOc1ccccc1-c1onc(-c2ccc(OC)cc2)c1C(=O)N[C@H](CO)[C@@H](C)CC 774026 PSCQMPCHIWDYDI-OXJNMPFZSA-N 438.524 4.553 0 1 IJAF Cn1c(O)c(C(=O)C[C@H](Nc2cccc([N+](=O)[O-])c2)c2cccs2)c(=O)c2ccccc21 3846499 QPKZCGDDKHZAFJ-KRWDZBQOSA-N 449.488 4.640 0 1 IJAF biogenic COc1c(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12 13553241 UBVYCNOXGQYSRQ-KRWDZBQOSA-N 439.353 4.615 0 1 IJAF O=C(Nc1c(C(=O)N(Cc2ccco2)C[C@@H]2CCCO2)oc2ccccc12)c1ccco1 21531622 SGDGMIKLDKGVKB-KRWDZBQOSA-N 434.448 4.693 0 1 IJAF COc1ccc(OC(C)(C)[C@@H]2OC[C@H](C/C=C\CCC(=O)O)[C@@H](c3cccnc3)O2)cc1 27758369 NMPKWSGKXTTWBD-DBIZQGMDSA-N 441.524 4.789 0 1 IJAF C[C@@H]([C@@H](c1ccc2cc(OCc3ccc(CC(=O)O)cc3)ccc2c1)n1ccnc1)N(C)C 28335764 ZCFKCDRXDKIAQV-PPHZAIPVSA-N 443.547 4.782 0 1 IJAF CCC(=O)O[C@@H](CC)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1ccccn1 29240841 CFKYFFDMJGRDOR-AWEZNQCLSA-N 447.413 4.599 0 1 IJAF CCCNC[C@@H](O)COc1ccc2c(=O)c(Cc3ccccc3)c(-c3ccccc3)oc2c1 29557371 ZKLQJKAWKATAAE-JOCHJYFZSA-N 443.543 4.790 0 1 IJAF O=C(c1ccc2[nH]ccc2c1)N1CCN([C@@H]2c3ccccc3-c3ccc([N+](=O)[O-])cc32)CC1 32022877 VGMFNTBFKQVZBP-RUZDIDTESA-N 438.487 4.604 0 1 IJAF CCNC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCCN(C)C)c1ccccc1 36184688 YKFQESUWSKBWHG-DEOSSOPVSA-N 428.527 4.732 0 1 IJAF O=C(NC(=S)Nc1nc2ccc(Br)cc2s1)c1ccc(Cl)cc1 40977393 ZEFLWEGWMMCXGL-UHFFFAOYSA-N 426.748 4.839 0 1 IJAF Cc1cc(N2CCNCC2)c2cc(NC(=O)Nc3ccc(Cl)c(Cl)c3)ccc2n1 45188092 IJVUWHQLPXLYTE-UHFFFAOYSA-N 430.339 4.904 0 1 IJAF CCN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(O)c4)c3c2)CC1 71319198 XIAJPUZBOLDJSC-UHFFFAOYSA-N 430.474 4.713 0 1 IJAF CCCN1C(=O)c2nc(-c3ccc(F)cc3)n(Cc3ccccc3)c2N2C[C@@H](C(C)C)N=C12 71340577 HKHDIFIIFNMOLF-NRFANRHFSA-N 445.542 4.804 0 1 IJAF O=C1N[C@@]2(C[C@H]2c2ccc3cccc(OCc4ccccc4)c3n2)C(=O)N1c1ccccc1 73224254 OOHFFHZPNFZBIQ-KDYSTLNUSA-N 435.483 4.796 0 1 IJAF NC1=N[C@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)(F)F)c2)c2ccccc21 95572762 JLXRYBDDOAPKHW-HSZRJFAPSA-N 431.421 4.568 0 1 IJAF COc1cc([C@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)OC[C@H]2CCCO2)cc(Cl)c1O 103997433 OJLNAGNBQBGUFY-JLTOFOAXSA-N 447.915 4.585 0 1 IJAF Cc1c(C(F)(F)F)nn(-c2cccc(Cl)c2)c1CNC(=O)Cc1cccc(F)c1 113489588 YNHVUIOJESEHFI-UHFFFAOYSA-N 425.813 4.851 0 1 IJAF Cc1ccc(-c2cc(C(=O)N[C@H](C)c3cnccn3)cc(N3C(=O)Cc4ccccc43)c2)nc1 113543175 ACKCNQSPIBKCRO-GOSISDBHSA-N 449.514 4.559 0 1 IJAF C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 118925102 YITJWEZFBDGHJV-UMGOVDIWSA-N 436.677 4.525 0 1 IJAF COc1cccc(OC)c1[C@H]1C[C@@H](C)C(=O)N1Cc1ccc(OC(F)(F)F)c(F)c1 167318551 VVSRDQVMSLZZIY-IUODEOHRSA-N 427.394 4.851 0 1 IJAF COc1ncccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csc(C)c2)cc1 169695788 JMKFIYHFYVINGZ-RTWAWAEBSA-N 448.544 4.625 0 1 IJAF OCCCCCCNc1nccc(NCCCCNc2ccnc3cc(Cl)ccc23)n1 204916658 MPQUUEBZFSEJLV-UHFFFAOYSA-N 442.995 4.947 0 1 IJAF O=C([C@@H]1C[C@@H](F)CN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21 205199728 GWZRJTWIRVHBKY-VGSWGCGISA-N 448.369 4.921 0 1 IJAF CC1(C)CCNC[C@H]1Oc1cncc(-c2n[nH]c3ccc(-c4c(F)cccc4F)cc23)n1 220679932 KUFLSJFOFGKCHC-HXUWFJFHSA-N 435.478 4.732 0 1 IJAF COc1ccc(NC(=O)c2ccccc2)c(C(=O)Nc2ccc(N3CCCCC3=O)cc2)c1 299855644 BCZTXQNCXNXPHQ-UHFFFAOYSA-N 443.503 4.717 0 1 IJAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)cc1 299881771 OPPUTETXJACVDD-KHUIQGCPSA-N 440.971 4.975 0 1 IJAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4ccc(C(C)(C)C)cc4[nH]3)cccc12 586940980 AUZYCURIKYNORB-UHFFFAOYSA-N 436.581 4.558 0 1 IJAF CC(C)Oc1cc2nc(CSc3nc(-c4cccnc4)no3)[nH]c2cc1Br 586967258 SAEKHCNGXXGVOH-UHFFFAOYSA-N 446.330 4.850 0 1 IJAF O=C1CCc2cc3nc([C@@H]4C[C@@H]5CCCC[C@@H]5N4C(=O)Cc4ccsc4)[nH]c3cc2N1 587026922 NPDSRIXRONEGLI-NDXORKPFSA-N 434.565 4.584 0 1 IJAF COc1cc(CC(=O)O)c(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1OC 587105949 CFCHCNPYOLKPKI-UHFFFAOYSA-N 425.440 4.758 0 1 IJAF N[C@@H](Cc1nc2cc(Br)cc(F)c2[nH]1)c1ccc(Br)cc1F 587142908 QHMAGLLYSCDWDJ-LBPRGKRZSA-N 431.078 4.609 0 1 IJAF CC(C)(C)OC(=O)NC(C)(C)C(C)(C)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587201534 QZUPQONGPQMXDI-UHFFFAOYSA-N 440.338 4.605 0 1 IJAF CCOC(=O)C[C@]1(c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334673 PLBVUQHHHOKFKW-ILBGXUMGSA-N 438.426 4.878 0 1 IJAF CC(C)(C)OC(=O)N1C[C@H]2C[C@]3(Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)[C@H]2C1 587341339 WDNLCRLVUBFCFE-SYHBVCNGSA-N 439.483 4.516 0 1 IJAF Cc1cc(C)c2c(c1)[C@]1(C=C(C(=O)O)O2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587356651 KVJDCUYDGXJLMV-NVQXNPDNSA-N 446.430 4.763 0 1 IJAF COc1cccc(Br)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587539121 HTFRSAGKKMEAKP-RXVVDRJESA-N 427.250 4.866 0 1 IJAF O=C(O)c1[nH]c2ccc(Cl)cc2c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587552023 MKHLQTRUNUUWSQ-AVRDEDQJSA-N 435.819 4.928 0 1 IJAF CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587575015 ZYIPVPYQFVCCTF-DKZVUGQWSA-N 427.497 4.662 0 1 IJAF CCOC(=O)[C@@]1(c2cccc3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599748 ZTWVTPJCPMTRHU-KCWPFWIISA-N 440.451 4.966 0 1 IJAF Cc1nc(-c2cccnc2)nc(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c1C 587656278 INQHTHHEWSJROR-UHFFFAOYSA-N 441.441 4.800 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2cccnc2C(=O)O)N1 587770984 LNGULDRUSXAQAH-MCMMXHMISA-N 441.300 4.508 0 1 IJAF Cc1nn2c3ccccc3n(C)c2c1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587798367 VESALOLTACUJLQ-YTEVENLXSA-N 441.348 4.834 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(C3CCCCC3)cc2)(C(O)O)N1 587827473 PKDBFTISAXVEFJ-LFVRLGFBSA-N 448.376 4.724 0 1 IJAF CC(=O)c1ccc2c(c1)[C@](C)(c1oc(C)cc1C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962630412 OVCHFMAVIFFNGD-YADARESESA-N 427.497 4.609 0 1 IJAF FC(F)(F)c1cccc2c1[C@@H](c1ccc(N3CCCCC3)nc1)NCC21CCOCC1 962952507 IPVCZXVKMLKZMB-JOCHJYFZSA-N 431.502 4.832 0 1 IJAF CCOC(=O)c1c(N)sc([C@@]2(C)c3ccsc3CCN2Cc2cccnc2)c1C 962989909 ATTSJMBUAXFWOQ-JOCHJYFZSA-N 427.595 4.594 0 1 IJAF CC(=CCN1[CH]N(C)c2ncnc(N)c21)CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(CO)=CCC[C@@H]21 2356304452 JEVIAHSGJUINOC-JJOHKHTFSA-N 438.640 4.932 0 1 IJAF CC1=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@@]32C(=O)CC[C@@H]2OC(C)(C)O[C@H]2CC1 2356711171 LSWAGZSQKSSVQE-BUBGVKFXSA-N 443.628 4.955 0 1 IJAF COc1ccc(C[C@@H]2C(=O)C[C@H]3CCN(C(=O)Cc4ccsc4)[C@H]4CCC[C@@H]2[C@@H]43)cc1 211062735 NICSBJYENXOARX-KHSUQFHWSA-N 437.605 4.764 0 3 IJAF COc1cc(Br)c(-c2onc(C(C)(C)C)c2C(=O)NCC(C)C)cc1OC 776291 VZJCTHUCLLILAB-UHFFFAOYSA-N 439.350 4.805 0 1 IJAF CCCCCOC[C@H]1C[C@]2(C[C@@](C)(c3csc(Nc4ccccc4)n3)OC2=O)C(=O)O1 2484521 MQGRWPHCKCMKFT-VSDWSMLSSA-N 444.553 4.558 0 1 IJAF COC(=O)[C@H]1[C@@H](c2ccc(C=C(Br)Br)cc2)C[C@@H]2CC[C@H]1N2C 13559571 NVNZDUXXKQYTHC-HWMZRRJGSA-N 443.179 4.514 0 1 IJAF O=C(NCCCCc1ccccc1)c1ccccc1CN[C@H]1CCc2ccc(O)cc2C1 13589132 LZCUEMVYFFOXIZ-VWLOTQADSA-N 428.576 4.792 0 1 IJAF CC(C)c1cc(C(=O)C(F)(F)F)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1 13861030 RKUYYDQPUDHAJE-HZPDHXFCSA-N 441.421 4.619 0 1 IJAF C[C@]12CC[C@]3(C1)[C@@H](C[C@@H](OC(=O)c1ccccc1)[C@H]1[C@]3(C)CCC[C@@]1(C)CO)C[C@H]2O 25989953 GRHQTTJLYWYUIY-LKSDOWQTSA-N 426.597 4.978 0 1 IJAF CC(C)(Oc1ccccc1F)[C@@H]1OC[C@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27750121 NJWKDECCDCFCCL-LPYYDSJASA-N 429.488 4.920 0 1 IJAF C[C@H]([C@@H](c1ccc2cc(OCc3ccc(CC(=O)O)cc3)ccc2c1)n1ccnc1)N(C)C 28335771 ZCFKCDRXDKIAQV-WINIVTDRSA-N 443.547 4.782 0 1 IJAF COc1ccc([C@@]2(c3cccc(-c4cccnc4)c3)NC(=N)N(C)C2=O)cc1C1CCCC1 35801398 LBTDLQNIKCPSHI-HHHXNRCGSA-N 440.547 4.655 0 1 IJAF Cc1ccc(NC(=O)Nc2ccc(OCCN3CCCCC3)c(-c3ccnn3C)c2)cc1 45324728 CLTKQFKWKQEFET-UHFFFAOYSA-N 433.556 4.904 0 1 IJAF CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2s1 64539451 GFGAIHIKZGAJDW-IRXDYDNUSA-N 445.585 4.554 0 1 IJAF COc1cc2nc(NC[C@H]3CCCO3)nc(NCc3ccccc3Cl)c2cc1OC 82132155 VUTYERMMDJLSJI-OAHLLOKOSA-N 428.920 4.503 0 1 IJAF Cc1ccc(-c2nc3c(NCc4cccc(F)c4)ncnc3n2CC[C@H]2CCCN2C)o1 82181659 HYAIZMGXZUACQR-LJQANCHMSA-N 434.519 4.630 0 1 IJAF O=C(O)c1onc(-c2ccc(C[C@H](C(=O)c3ccccc3)c3ccccc3)cc2)c1C(=O)O 84634210 KVNWEMFBDJAPNQ-FQEVSTJZSA-N 441.439 4.947 0 1 IJAF COc1cccc([C@]2(c3cccc(-c4ccncc4)c3)NC(=N)N(C3CCCCC3)C2=O)c1 103243686 PDOZBAALHLFLIJ-MHZLTWQESA-N 440.547 4.700 0 1 IJAF COC(=O)c1ccc(CNC(=O)c2[nH]c(-c3cccs3)cc2-c2ccc(F)cc2)nc1 116536101 OCFQHQCYJISNLA-UHFFFAOYSA-N 435.480 4.661 0 1 IJAF CCC[C@H](Nc1cncc(-c2ccc(CNC(=O)C3CCNCC3)cc2)n1)c1ccccc1 136878919 ZCRRIFVVUDJMMN-DEOSSOPVSA-N 443.595 4.713 0 1 IJAF CN(CCc1ccccn1)C(=O)c1cccnc1Oc1ccc(Nc2ccccn2)cc1 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CCN(CCCCN1CC[C@@H]2CCCC[C@@H]2C1)S(=O)(=O)c1cccc2cccnc12 73170188 AWWHYCGNIZANRQ-RBBKRZOGSA-N 429.630 4.538 0 1 IJAF COCCCNC(=O)c1cnc(N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)nc1-c1ccc(F)cc1 82136231 UTPMQTBEBNATDB-SLWXAUBPSA-N 440.563 4.532 0 1 IJAF CC(C)CN(c1ccc([C@](C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1Cl 84723458 GAHMHZXCJGOAMF-SFHVURJKSA-N 435.895 4.961 0 1 IJAF Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)C)N3CCCC4(CCCCC4)C3)cc2c1 95580622 ISFJSAHABZWIEI-QFIPXVFZSA-N 434.588 4.540 0 1 IJAF Cc1nc(N(C(=O)c2ccccc2)C(=O)c2ccccc2)c2nn(-c3ccccc3)cc2n1 95584693 WPEIVTYFISHOQF-UHFFFAOYSA-N 433.471 4.611 0 1 IJAF C[C@@H]1CCCC[C@@H]1Oc1cc(CCc2ccccc2)[nH]c(=O)c1I 95591389 JOQSOUQPISXBMA-PBHICJAKSA-N 437.321 4.722 0 1 IJAF CCOC(=O)[C@H]1CCCN(c2cc(C(F)(F)F)nc3ccc(Br)cc23)C1 102388682 LVSMUCKODGSAFF-NSHDSACASA-N 431.252 4.796 0 1 IJAF O=C1CCCCCCCCCC[C@@H](NS(=O)(=O)c2ccccc2Cl)CCCN1 103204974 RZSNMTPMUXURQK-GOSISDBHSA-N 429.026 4.798 0 1 IJAF O=c1cc(OCc2ccc(F)cc2F)ccn1-c1ccc2c3c([nH]c2c1)CCN1CCC[C@@H]31 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COCCCNC(=O)c1cnc(N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)nc1-c1cccc(C)c1 299885599 VSIMZRSKSZXNAD-IVOMFYJKSA-N 436.600 4.701 0 1 IJAF O=C1CCc2cc3nc(-c4cc(Br)cnc4NCc4ccccc4)[nH]c3cc2N1 587001220 UYBLUHLLDVQSMR-UHFFFAOYSA-N 448.324 4.884 0 1 IJAF COc1ccc(NS(=O)(=O)c2ccc3nc(/C=C\c4ccc(C)c(F)c4)[nH]c3c2)cc1 587145032 RHIIOLRKWXTFCM-XGICHPGQSA-N 437.496 4.990 0 1 IJAF COc1ccccc1-n1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cn1 587339875 GHCXQWIYUFXINC-AZGAKELHSA-N 444.462 5.000 0 1 IJAF CC[C@@]1(c2ccc(OCC(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587344088 BUHRSBFGLIUILG-ZCYQVOJMSA-N 436.435 4.659 0 1 IJAF COc1cc2c3c(c1)O[C@](C)(c1cc(Br)ccc1OC(F)F)[C@@H](C2)C3=O 587422728 QKLBCADSRMLRIH-ORAYPTAESA-N 425.225 4.722 0 1 IJAF CCCc1c(O)ccc2c1O[C@](C)(c1cc(F)ccc1I)CC2=O 587471975 NROBMEDGTCBCTP-IBGZPJMESA-N 440.252 4.969 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccn(S(=O)(=O)c3ccc(C)cc3)c1)CC2=O 587486938 MHMCCWWGWVLFDE-XMMPIXPASA-N 439.533 4.572 0 1 IJAF CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1[C@@]1(C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587585669 FUFBFXCWSJOMFY-FQFSEDLOSA-N 437.492 4.512 0 1 IJAF CCOC(=O)C[C@]1(Cc2cccc(C)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587593009 BQUVTHSCYPMPHT-OZXSUGGESA-N 432.472 4.597 0 1 IJAF CC(C)(C)OC(=O)N1CCC[C@@H]1c1[nH]c2c(C(=O)O)cccc2c1CCCC1OCCO1 587639296 QRVNAZAYGCCREB-GOSISDBHSA-N 444.528 4.634 0 1 IJAF Cc1cccc([C@@]2(c3ccccc3CN3CCN(C)CC3)NCCc3cc(C)c(F)cc32)c1 962086824 AQAWMRVTCDGKIP-LJAQVGFWSA-N 443.610 4.628 0 1 IJAF COc1ccc(-c2c(C)n(C)c3c(N4CCCCC4)c(-c4ccccc4)nn3c2=O)cc1 1857577901 YBEUJCFYDDEREH-UHFFFAOYSA-N 428.536 4.674 0 1 IJAF CCCC[C@H](CC)CN1C=N[C@H]2C(=O)NC(Cc3ccc(OCc4ccccc4)cc3)=N[C@H]21 1857608860 TUERUXQAQDTRSA-LZYPDUGYSA-N 446.595 4.591 0 1 IJAF O=C(Nc1nc2c(s1)C[C@H](NC(=O)Nc1ccccc1F)CC2)Nc1ccccc1F 1857649665 OZFIKATZSAAWEV-GFCCVEGCSA-N 443.479 4.744 0 1 IJAF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@]2(O)C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356459157 ARFRYDAESWEWTO-APMNBWTJSA-N 446.672 4.611 0 1 IJAF CC1=C[C@H](CNC(=O)Nc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1cccnc1 2356621260 TZWKKKIEIQJTCC-ZDXQCDESSA-N 434.584 4.764 0 1 IJAF COc1cc(Br)c(C[C]2c3cc(OC)c(OC)cc3C=CN2C)cc1OC 2356833398 GMOSVJSFUDXOGC-UHFFFAOYSA-N 433.322 4.522 0 1 IJAF CNC(=O)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCCCC3)cc21 756214 XJRBOCUCCXKDFB-QFIPXVFZSA-N 435.568 4.757 0 1 IJAF O=C(COc1ccc(Cl)cc1)N1N=C(c2ccc(Cl)cc2)C[C@@]1(O)c1ccccc1 5807969 ZZBKQACBUAMRNJ-HSZRJFAPSA-N 441.314 4.854 0 1 IJAF CC1=NN(C(=O)c2ccccc2O)[C@@H](c2ccccc2Cl)[C@H]1C(=O)Nc1ccccc1 6019099 SJCIYTOVYYJUNN-VXKWHMMOSA-N 433.895 4.874 0 1 IJAF COc1ccc2ccccc2c1CN1CCC2(CC[C@H](CNC(=O)c3ccccc3)O2)CC1 11911153 BOKYKOBEZKSTQU-HSZRJFAPSA-N 444.575 4.792 0 1 IJAF COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3)nc1)CC2 13806175 GYCWCSSBHBSLLK-UHFFFAOYSA-N 430.386 4.891 0 1 IJAF CC(=O)[C@H](CN(C)Cc1ccccc1)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 16958098 MNIWQTKSZAVDAO-ZCYQVOJMSA-N 441.527 4.968 0 1 IJAF FC(F)(F)c1cc(COC[C@@H](c2ccccc2)N2CCNCC2)cc(C(F)(F)F)c1 22926701 BUBWRIVYXMCTAG-IBGZPJMESA-N 432.408 4.887 0 1 IJAF O=C(O)c1ccccc1NC(=O)[C@@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)O 26506677 CEDSQQIFSPOFDF-LEWJYISDSA-N 431.488 4.516 0 1 IJAF COc1ccc(C(=O)C2=NCCc3cc(OCc4ccccc4)c(OC)cc32)cc1OC 27559627 YDKJMWNHNFLXQS-UHFFFAOYSA-N 431.488 4.520 0 1 IJAF CC(C)[C@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)/C=C/c1ccc(O)cc1 27560732 LGWQLPKNPOCPDB-SFVVJVDSSA-N 436.596 4.552 0 1 IJAF O=C(NCCCNCc1cc(Br)cc(Br)c1)Nc1ccccc1 28367725 AGAXNBQKBPGLBX-UHFFFAOYSA-N 441.167 4.513 0 1 IJAF O[C@@H]1CN(Cc2cccs2)[C@H](c2ccccc2)C[C@@H]1n1cc(-c2ccc(F)cc2)nn1 72137834 GKOCBPKFAWMLBJ-KMDXXIMOSA-N 434.540 4.695 0 1 IJAF O=C(O[C@H]1CCCC[C@H]1n1cc(CN2CCC(c3ccccc3)CC2)nn1)c1ccccc1 82151172 HSXSEWKZOOQTOG-FTJBHMTQSA-N 444.579 4.998 0 1 IJAF Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(CCC(F)(F)F)C[C@@H]34)cc2)c1 95874594 MGHIWFJUGJUZFB-RBZQAINGSA-N 432.530 4.839 0 1 IJAF Cn1c2c(c3cc(S(=O)(=O)c4csc5ccccc45)cc(F)c31)[C@@H]1CC[C@H](C2)N1 96175302 JLVIWUPZBQHIEA-PXAZEXFGSA-N 426.538 4.714 0 1 IJAF CCC(=O)[C@H]1[C@@H](c2ccc3cc(I)ccc3c2)C[C@H]2CC[C@H]1N2C 100882941 HPOGLTQFYAJYLV-XCJLJZCSSA-N 433.333 4.990 0 1 IJAF CCN(CC)CCOc1cc2c(cc1C(C)=O)C(=O)c1c([nH]c3cc(C#N)ccc13)C2(C)C 114800085 KEYPAOJCOWRFJB-UHFFFAOYSA-N 443.547 4.833 0 1 IJAF CC(C)OC(=O)[C@H]1[C@@H]2CC[C@@H](C[C@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C 195269638 VQGZQBKAHKWBNQ-GPJHCHHRSA-N 429.507 4.874 0 1 IJAF Cc1cc(C)c(-c2n[nH]c([C@H]3CCOC3)c2C)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1 220790373 FLKLNVWLDKVMMH-NRFANRHFSA-N 440.547 4.617 0 1 IJAF Oc1nc2sc(Cl)cc2c(N[C@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1 299832813 WEPIAXIAUHNMJX-HNNXBMFYSA-N 425.945 4.705 0 1 IJAF O=C1NCN(c2ccccc2)C12CCN([C@H]1CC3(CCCCC3)Oc3ccccc31)CC2 473125508 QIQGCTDPEKEYGX-QHCPKHFHSA-N 431.580 4.642 0 1 IJAF CC[C@]1(C)C[C@@H]1c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 586892140 UKSFNEGZOMQJRU-AJTFRIOCSA-N 445.611 4.509 0 1 IJAF O=C1c2ccoc2CC[C@H]1Cc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 586907912 ORNMVBXMUJVXTH-QMMMGPOBSA-N 429.192 4.805 0 1 IJAF Cn1cc(-c2ncc(-c3nc4cc(Br)cc(C(F)(F)F)c4[nH]3)s2)cn1 587021366 JNSXORUXNVYCFA-UHFFFAOYSA-N 428.237 4.868 0 1 IJAF O=C1CSc2ccc(-c3nc4cc(Br)cc(OC(F)(F)F)c4[nH]3)cc2N1 587044141 PXONMHOJHIRRBC-UHFFFAOYSA-N 444.232 4.935 0 1 IJAF Cc1c(Cl)ccc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c12 587170081 NYGYVFLUGDODTO-HXUWFJFHSA-N 429.904 4.732 0 1 IJAF CC(C)(C)OC(=O)N1CC([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1 587342529 FIEQDPQMAFZMFH-YKSBVNFPSA-N 427.472 4.516 0 1 IJAF Cc1[nH]c2ccccc2c1[C@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587344890 HPJAYHBGZFEJTO-RDGATRHJSA-N 431.419 4.660 0 1 IJAF COC(=O)[C@@]1(c2c(C)[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587346364 MFCFZDZLXJOMDF-OZXSUGGESA-N 445.446 4.748 0 1 IJAF CC(C)(C)CC(=O)N1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587346488 RQDMHNAQWCWGNM-JOCHJYFZSA-N 425.500 4.688 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1cc(Br)ccc1OC(F)(F)F)[C@@H](C2)C3=O 587420084 DPXUKDHZLODUEV-YVEFUNNKSA-N 429.188 4.845 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1ccc(OC)c(COc4ccc5c(c4)OCO5)c1)[C@@H](C2)C3=O 587454063 RHRWYYQCITUMSA-AFMDSPMNSA-N 446.455 4.500 0 1 IJAF C[C@]1(c2ccc(O)cc2Br)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587537781 BFGKSHALJLBFMA-WIYYLYMNSA-N 427.250 4.737 0 1 IJAF CN(C)CCn1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587575237 DXWIOMHWKWGUEW-OZXSUGGESA-N 428.488 4.611 0 1 IJAF COc1ccc([C@@]2(CCCCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587599180 DEJYXZSOLKCMAO-JYFHCDHNSA-N 448.471 4.903 0 1 IJAF CC[C@H](C)c1ccc2[nH]c(-c3ccccc3)c(-n3nnc(C(=O)OC)c3C(=O)OC)c2c1 587642580 NDPALERTVMBXOK-AWEZNQCLSA-N 432.480 4.502 0 1 IJAF CCCN1CCN(c2ccccc2[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1 587766477 NKXGZMPKXWUOIA-QMHKHESXSA-N 446.408 4.744 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CCn1nc(C)c(Cl)c1C 587861509 SETJNHHSDKJHRG-UHFFFAOYSA-N 426.826 4.775 0 1 IJAF CC(C)(C)[C@]1(c2ccnc(Cl)c2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962697729 LXVJNGGNJHBEQO-HNAYVOBHSA-N 430.829 4.782 0 1 IJAF Cc1ccncc1[C@@]1(c2ccc(Cl)cc2Cl)NCCc2ccc(C(=O)N(C)C)cc21 962929708 WCXHILSSXIAURI-DEOSSOPVSA-N 440.374 4.836 0 1 IJAF CCOC(=O)CCCCC[C@]1(C(C)(C)C)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963234364 QKRXDJHBLMPJLV-BWKNWUBXSA-N 426.557 4.589 0 1 IJAF COc1ccc(C2(OCCn3cnc(CC(=O)O)c3)c3ccccc3-c3ccccc32)cc1 1772615359 SYTMSYRYSJRCDH-UHFFFAOYSA-N 440.499 4.508 0 1 IJAF CC[C@H](C)[C@@H](OC(C)=O)c1ccc(Oc2c(O)cc(C)cc2C=O)c(C(=O)OC)c1OC 2356784586 PEUHXOUMRRHXJY-LHSJRXKWSA-N 444.480 4.751 0 1 IJAF Cc1[nH]n(-c2cc(C(F)(F)F)ccc2Cl)c2nc(C(Cl)(Cl)Cl)nc(=O)c1-2 12727231 QUDMFKGLDNSGBE-UHFFFAOYSA-N 446.043 4.868 0 3 IJAF CC[C@@H]1CCCCN1C(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c1c1ccccc1n2C 8595729 JSJXECLZTDUYBW-GOSISDBHSA-N 428.536 4.591 0 1 IJAF COc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1 13534517 OSVCIFHGTRHZMX-UHFFFAOYSA-N 437.499 4.958 0 1 IJAF CSCC[C@@H](C(=O)O)N(C)C(=O)c1ccc(CNc2cccnc2)cc1-c1ccccc1 13781632 ILZGCCGDBRWMQI-QHCPKHFHSA-N 449.576 4.639 0 1 IJAF CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCc2n[nH]cc2C1 26645989 KHDCGMWSBNKZBB-VWLOTQADSA-N 430.596 4.856 0 1 IJAF COc1ccc(F)cc1C(C)(C)C[C@](O)(CN1CCOc2ccccc21)C(F)(F)F 34633701 IDCRMONFSJJBMN-NRFANRHFSA-N 427.438 4.694 0 1 IJAF CN1C(=O)N(C2CCN(Cc3ccccc3)CC2)CC1(c1ccccc1)c1ccccc1 34802134 PEVGVLCERDITEB-UHFFFAOYSA-N 425.576 4.962 0 1 IJAF O=C(Nc1cccc(C(F)(F)F)c1)c1nscc1NCCc1ccc2c(c1)OCO2 40873299 AXLWRBCJXLSOFY-UHFFFAOYSA-N 435.427 4.798 0 1 IJAF CCCN(CCCCn1ccc2ccc(F)cc21)[C@@H]1COc2c(F)ccc(C(N)=O)c2C1 40940281 JDYYDLOQTJPFPM-IBGZPJMESA-N 441.522 4.514 0 1 IJAF in-vitro C[C@@H]1[C@@H](O)C(=O)C[C@@H]2[C@H]1CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@H](CO)C(=O)C[C@]3(C)CC[C@]12C 69482512 QFRHXAPFXABQIB-MBCLHECFSA-N 444.656 4.799 0 1 IJAF biogenic,in-vitro CCCCCc1nc(-c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccccc2C)oc1C 82177440 NTGIYUYHSNNPAS-IBGZPJMESA-N 447.583 4.850 0 1 IJAF CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@]23Cc4ccc(O)cc4[C@]2(CCN(CC2CC2)C3)C1 84617982 MLGNFOAOQAXJRD-RMIZOBSDSA-N 446.591 4.606 0 1 IJAF COc1cc([C@@H]2C3=C(O)CCCC3=Nc3nn(-c4ccccc4)c(O)c32)cc(OC)c1OC 101894808 JQGQKYLYODTIHW-HXUWFJFHSA-N 447.491 4.818 0 1 IJAF CCc1ccc(CCOc2ccc(C3=NO[C@H](Cc4ccc(O)c(OC)c4)C3)cc2)nc1 103296675 PUAKBNMJHNOZSE-HSZRJFAPSA-N 432.520 4.715 0 1 IJAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@@H](O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 118936858 PZNPHSFXILSZTM-PKGQBZHWSA-N 432.645 4.765 0 1 IJAF endogenous,in-man O=C(O)CCC(=O)N(C1CC1)[C@H]1c2ccccc2N(C(=O)Nc2ccccc2)[C@H]2CCC[C@H]21 204955683 GGQRUIOMUXQLDF-KJWPAHLWSA-N 447.535 4.804 0 1 IJAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H](c4ccc(F)cc4)C(F)(F)F)ncc23)ccn1 219749745 JUHQNRZVTMCCKF-LJQANCHMSA-N 444.392 4.893 0 1 IJAF COc1cc(Br)cc(C=O)c1OCc1nc2cc(F)cc(C(F)(F)F)c2[nH]1 586980206 RJUZULGFDJSPMZ-UHFFFAOYSA-N 447.182 4.883 0 1 IJAF COC(=O)c1cc(Br)c(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)[nH]1 587102502 VXJDIDBPCXWMET-UHFFFAOYSA-N 433.261 4.990 0 1 IJAF CCOc1cc(/C=C\c2nc3ccc(CN4CCOCC4)cc3[nH]2)ccc1OC(F)F 587130719 OQQSEIMUDRKRDG-YVMONPNESA-N 429.467 4.566 0 1 IJAF CCn1ncc(Br)c1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587323312 QPTVKOCVZKUTMO-NQIIRXRSSA-N 445.288 4.785 0 1 IJAF CCCNc1nc(C)c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)s1 587371784 DDPHXQOMRHYAJD-WMZHIEFXSA-N 426.513 5.392 0 1 IJAF Cn1ccnc1[C@]1(c2ccccc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587548912 RAWUIDKVEPTMTJ-GBXCKJPGSA-N 432.863 4.685 0 1 IJAF CC(C)(C)OC(=O)N1CCC([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587583884 VOCJTCGNNSWWIR-NBGIEHNGSA-N 439.508 4.760 0 1 IJAF Cc1cc(Br)cnc1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587685953 RRUKALBHNVQJCK-BTDLBPIBSA-N 428.143 4.852 0 1 IJAF CC(=O)OC[C@@]1(c2ccc(Cl)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587705833 ZNNBJDMEIYUKSL-WYRIXSBYSA-N 426.713 4.583 0 1 IJAF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OC(F)F 587714852 GZABQCIUIYKHNX-XLFHBGCDSA-N 446.263 4.830 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(=O)Nc2ccc(F)cc2F)N1 587726783 ZURJRIMSBHZZPB-DGIBIBHMSA-N 427.264 4.645 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(F)cc2)(c2c[nH]c(C(=O)O)c2)N1 587729144 BWSFHZGKLAPAGI-WSVYEEACSA-N 447.279 4.580 0 1 IJAF COc1cccc([C@]2([C@H](C)CN(C)C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587739911 IJFYMUWENSRNNI-GTQRCTGISA-N 435.381 4.572 0 1 IJAF CC(=O)Nc1ccc2nc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)ccc2c1 587745055 UMOIVFBFIRVTHO-MQJDWESPSA-N 428.305 4.718 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(C(=O)OC(C)(C)C)C2(C)C)N1 587770274 SDQFKYYFWCLVDF-MPBGBICISA-N 427.358 4.737 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1ccc(O)cc12 587833402 NFYZAVXWUKXSJZ-SFDCACGMSA-N 438.296 4.664 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccn(COc2cc(C)cc(C)c2)n1 587873080 UWGJOTOUSUYLHC-UHFFFAOYSA-N 434.471 4.626 0 1 IJAF N[C@@H]1C[C@H](C2CCCCC2)CC[C@@]12N[C@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963170539 AAAHOIDCAPELLE-CNPFDHCBSA-N 444.925 4.861 0 1 IJAF COc1cccc(CNC(=O)c2nc(O)c3c(-c4cccc(Cl)c4)csc3n2)c1 1772648468 XNAQDHTWMWJURM-UHFFFAOYSA-N 425.897 4.656 0 1 IJAF CC(=O)NCCNCc1ccc2oc(-c3cccc(-c4ccccc4)c3C)cc(=O)c2c1 1911586217 CUVPSRMKNYEUEU-UHFFFAOYSA-N 426.516 4.661 0 1 IJAF COc1ccc(-c2cc(NC(C)=O)c3ncc(-c4ccc(OC)c(OC)c4)n3c2)c(OC)c1 61905006 WJIJYDPUPOVOMQ-UHFFFAOYSA-N 447.491 4.661 0 3 IJAF CCCc1nc(C(C)C)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13745655 HSFLACXCXSAPBI-UHFFFAOYSA-N 430.512 4.553 0 1 IJAF Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC[C@@H](C(=O)NCc2ccc(F)cc2)C1 20240838 UFNGMOCJGWIUPW-LJQANCHMSA-N 441.934 4.971 0 1 IJAF COc1cc2c(cc1OC)[C@H](CCN1CCN(c3ccccc3Cl)CC1)OCCC2 27741621 IZNQKYUHCXUXJE-QFIPXVFZSA-N 430.976 4.573 0 1 IJAF CSc1ccc(-c2nc(-c3ccncc3)c(-c3cccc(NS(C)(=O)=O)c3)[nH]2)cc1 40641392 WOYFMFDGABTFNI-UHFFFAOYSA-N 436.562 4.899 0 1 IJAF CC(C)Oc1ccccc1OCCNC[C@H]1COC(c2ccccc2)(c2ccccc2)O1 49110949 RBDSAWBTGMXGTK-DEOSSOPVSA-N 433.548 4.759 0 1 IJAF COc1ccc(CNc2nc(-c3cc(OC)c(OC)c(OC)c3)nc3ccccc23)cc1 58582481 ZSAIALGPWAKAFZ-UHFFFAOYSA-N 431.492 4.943 0 1 IJAF COC(=O)C[C@H](c1ccccc1)c1c2c(c(O)c3c1O[C@H](C)[C@H](C)C3=O)C=CC(C)(C)O2 59729630 RAHPEWVPJAMHRZ-HDMKZQKVSA-N 436.504 4.871 0 1 IJAF biogenic CCCC[C@H](CC)CNc1nc(N2CCC(CCO)CC2)nc2cc(OC)c(OC)cc12 82128685 WNBKYEUCEXOBMJ-SFHVURJKSA-N 444.620 4.874 0 1 IJAF CCCCCc1nc(-c2cnc(N3CCN(C(C)=O)CC3)nc2-c2ccccc2C)oc1C 82177405 XERRONROZVGBLC-UHFFFAOYSA-N 447.583 4.817 0 1 IJAF Clc1cccc(CNc2ncnc3c2nc(-c2cccs2)n3C[C@@H]2CCCO2)c1 82181280 NNUOBAFVIFJKSK-INIZCTEOSA-N 425.945 4.999 0 1 IJAF COc1ccccc1CCN1CCC(CC(=O)N[C@@H](c2ccc(F)cc2)C(C)C)CC1 200033242 ABJBRPYPOFALNR-AREMUKBSSA-N 426.576 4.992 0 1 IJAF CS(=O)(=O)c1ccc(Oc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)c(Cl)c1 224556745 AVPKOOBNGFKCFO-UHFFFAOYSA-N 447.919 4.982 0 1 IJAF Cc1ccc(-c2ccccc2C(=O)N2CC[C@@H]3CN(c4cnc5ccccc5n4)[C@H]3C2)cc1 261180928 WBLFAGDVIJVAMF-RLWLMLJZSA-N 434.543 4.956 0 1 IJAF COc1cc(OC)cc(OCc2ccc(CCN3CCN(c4cccc(C)c4)CC3)cc2)c1 299828170 HAGAGYMYSJGXCB-UHFFFAOYSA-N 446.591 4.956 0 1 IJAF Cc1nc(Nc2cc(C(F)(F)F)ccn2)cc([C@H]2CCCN(C(=O)c3ccccc3)C2)n1 299859207 FLOSXXAKVKYADW-KRWDZBQOSA-N 441.457 4.962 0 1 IJAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3c(Cl)cc(C(F)(F)F)cc3[nH]2)cc1 586937491 FMTBAUDEOHWASC-SNVBAGLBSA-N 431.867 4.979 0 1 IJAF Fc1cc2[nH]c(Cn3c(-c4cscn4)nc4ccccc43)nc2cc1Br 587030121 YKNTUTWIRZNHQI-UHFFFAOYSA-N 428.290 4.986 0 1 IJAF CCC[C@@H](NC(=O)c1cc2ccccc2s1)c1nc2ccc(C(=O)OC)c(OC)c2[nH]1 587033433 HGUNHEVRWPTTIC-MRXNPFEDSA-N 437.521 4.844 0 1 IJAF CN(C)CCOc1ccc2nc(CSCc3cccc(OC(F)(F)F)c3)[nH]c2c1 587124317 VQFBJONFRYSCCJ-UHFFFAOYSA-N 425.476 4.835 0 1 IJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cc(F)c(C)c(F)c3)[nH]c2c1 587134229 CADQYUCABRPGKD-UHFFFAOYSA-N 429.448 4.626 0 1 IJAF O=C(c1ccccc1)c1ccccc1C(=O)c1c(CO)oc2cc(Br)cnc12 587275578 DODVZNLQEJKMBN-UHFFFAOYSA-N 436.261 4.545 0 1 IJAF C[C@]1(c2cc(F)nc(N3CCCC3)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330942 GJZVOUJHUATBMP-ILBGXUMGSA-N 436.458 4.940 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2([C@H]3CC[C@H]2N(Cc2ccccc2)C3)[C@H]1c1ccc(F)cc1 587339599 QUPQEYHKUFWROB-AFKLIHKDSA-N 429.491 4.923 0 1 IJAF CCc1c(-c2c[nH]c(C(=O)C(Cl)(Cl)Cl)c2)[nH]c2ccc(S(C)(=O)=O)cc12 587648818 HYNDNTIMUCHMPQ-UHFFFAOYSA-N 433.744 4.682 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N1 587770348 PXYRNZOCBFMUKW-YLVFBTJISA-N 443.357 4.536 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H]3CC[C@H](C2)N3C(=O)OC(C)(C)C)N1 587774852 PNRSDQNQHYISTF-HWXRSXNUSA-N 439.369 4.880 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](Cc2ccc3ccccc3c2)(C(=O)O)N1 587826565 IHMNLWZCWJREKH-WHEQGISXSA-N 428.301 4.798 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(OC3CCOCC3)cc2)N1 587832803 CYTQCEKSSLJCLZ-RCDICMHDSA-N 434.349 4.944 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1c(F)cc(C(=O)N(C)C)cc1F 587865151 RLBGFKZWQBOLFO-UHFFFAOYSA-N 439.384 4.937 0 1 IJAF COc1ccc([C@@H](O)[C@@H](C)c2nc3cc(Br)c(Br)cc3[nH]2)cc1 587938399 WHVGVCLVGJANCH-ABKXIKBNSA-N 440.135 4.934 0 1 IJAF COc1ccc([C@H](O)[C@H](C)c2nc3cc(Br)c(Br)cc3[nH]2)cc1 587938474 WHVGVCLVGJANCH-XXFAHNHDSA-N 440.135 4.934 0 1 IJAF CCOC(=O)CCCC[C@]1(c2ccccc2OC)NCCc2cc3cccc(OC)c3nc21 963052951 HOOQPQUXWIIDOF-HHHXNRCGSA-N 448.563 4.765 0 1 IJAF COc1cc2c(cc1C(=O)Nc1nccs1)CC[C@H]1C(C)(C)c3nc(C)ncc3C[C@]21C 1857585391 LFBQCTZGHPYXGH-NBGIEHNGSA-N 448.592 4.856 0 1 IJAF COc1cc(C(=O)c2cn(-c3ccccc3N)cc2-c2ccccc2)cc(OC)c1OC 1857617096 ZBDSHSJGQMOFDP-UHFFFAOYSA-N 428.488 4.983 0 1 IJAF CC[C@@H]1C=CC(=O)O[C@@H]1[C@H](C)C[C@H](C)[C@H](O)C[C@@H](O)C=CC=Cc1cccc(O)c1Cl 2356570624 PYYRNYVESSAKJY-MSWXWWGUSA-N 448.987 4.897 0 1 IJAF O=Cc1ccc([C@H](C2CCCC2)[C@@H]2C[C@H](CN[C@@H]3CCCC34CCCC4)[C@]3(O)C[N@]23)cc1 2356727524 JXFMFXGKZSQORA-BQLDFMOSSA-N 436.640 4.868 0 1 IJAF CCS[C@H](CNC(=O)C[C@H](SCC)c1ccc(O)c(OC)c1)c1ccc(O)cc1 2356760473 MKPCWCQLVHRIQF-LEWJYISDSA-N 435.611 4.901 0 1 IJAF Cc1ccc2c(=O)n3c(nc2c1)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc2ccccc2cc1-3 61921338 KBKGMGIJPABBLH-DEOSSOPVSA-N 447.494 4.580 0 3 IJAF CCOC(=O)[C@@H]1[C@H](C)[C@@H](C(C)(C)C)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccccc1 263591061 SRUTXTKEGAJHMS-AWDZXFJFSA-N 443.609 4.971 0 3 IJAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H](N5CCCC5)[C@H](OC(C)=O)[C@@]4(C)CC[C@@H]32)C1 5540039 ARKXPMJVWUONKD-XTZJLTRESA-N 443.628 4.887 0 1 IJAF CCc1cn2ccccc2c1S(=O)(=O)c1ccc(OCCCN2CCCCC2)cc1 13451472 FXEQLAYMPJVPAZ-UHFFFAOYSA-N 426.582 4.589 0 1 IJAF O=C(NC[C@H]1CCN(c2ccc(C(F)(F)F)cn2)C1)Nc1ccccc1Br 28094026 GCYTYHIBLLKXLZ-GFCCVEGCSA-N 443.267 4.511 0 1 IJAF CC[C@@H](C(=O)OC[C@]1(CO)C/C(=C/c2ccccc2C(F)(F)F)C(=O)O1)c1ccccc1 40896806 GVSHSWWQUQOCMJ-OMCGYZILSA-N 448.437 4.504 0 1 IJAF Cc1cc(C(=O)N[C@H]2CCCc3c2cnn3-c2ccccc2F)n(Cc2ccc(F)cc2)n1 66123761 CWTXPFDKEPYCFI-NRFANRHFSA-N 447.489 4.511 0 1 IJAF O=C(Nc1ccccc1)c1ccc(OCCCN2CCCC2)cc1OCc1ccccn1 72142763 XROYXJTUYJBTOK-UHFFFAOYSA-N 431.536 4.778 0 1 IJAF O=C(O)c1cc(-c2ccc(/C=C3\CC(=O)N(CCc4ccccc4)C3=O)o2)ccc1Cl 73137873 DEZRDYXSLDVJJT-SFQUDFHCSA-N 435.863 4.683 0 1 IJAF Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)C)N3CCCC4(CCCCC4)C3)cc2c1 95580623 ISFJSAHABZWIEI-JOCHJYFZSA-N 434.588 4.540 0 1 IJAF CCOC(=O)C1=CN(c2cccc(Cl)c2)C=C(C(=O)OCC)C1c1ccc(F)cc1 95589154 QPFZNYZJZIVTCO-UHFFFAOYSA-N 429.875 4.977 0 1 IJAF CO/C=C(/C(=O)OC)c1ccccc1COc1nc(Nc2ccccc2)nc2c1CCCC2 96923399 UCWWJRKCAZOUHU-OQKWZONESA-N 445.519 4.838 0 1 IJAF CN(C)[C@H]1CCCN(C[C@@H]2CCCN(c3ncnc4scc(-c5ccccc5)c34)C2)C1 146546918 ZXAWBFIUQSWZKY-FPOVZHCZSA-N 435.641 4.601 0 1 IJAF O=[S@@](CCCc1nc2c(Cl)cnc(Cl)c2[nH]1)c1ccc(Br)cc1 586958714 HSTZDIHYUYOOTI-QHCPKHFHSA-N 433.158 4.768 0 1 IJAF O=C(O)c1cc(Br)cc2nc(-c3ccnc(Cl)c3Br)[nH]c12 586979919 YJLWBKZWBAWQQQ-UHFFFAOYSA-N 431.471 4.502 0 1 IJAF CCCCNS(=O)(=O)c1ccc2nc([C@@H](C)CC(=O)c3ccc(Cl)cc3)[nH]c2c1 587070063 POAUZRLQFCRAOC-AWEZNQCLSA-N 433.961 4.671 0 1 IJAF O=C(c1cc(-c2ccc(Cl)cc2)on1)c1c(CO)oc2cc(Br)cnc12 587275540 CWVRPJODSPTBQZ-UHFFFAOYSA-N 433.645 4.622 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(Cl)c(=O)n(Cc3ccc(Cl)cc3)c1)O2 587380899 XUBAUPISFOXAQF-HXUWFJFHSA-N 429.303 4.801 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc3c(c1)CCN(C(=O)OC(C)(C)C)CC3)O2 587402117 YNXYKYGAUXLNGI-AREMUKBSSA-N 436.552 4.794 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1cc(OC)c(OC)c(OCc4ccccc4)c1)[C@@H](C2)C3=O 587440845 BLQWVOOBALTBAE-DFBJGRDBSA-N 432.472 4.780 0 1 IJAF Cc1cc2c(nc1[C@H]1CC(=O)c3ccc4c(c3O1)CCCC4)OCCN2C(=O)C(C)(C)C 587519025 TVLFFPDKLKRWCF-OAQYLSRUSA-N 434.536 4.747 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]c2nccc(Br)c12 587549849 YMLPBTUMHOVFMD-YLJYHZDGSA-N 437.249 4.734 0 1 IJAF COc1ccc(C)cc1NC(=S)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587658063 JOAMCDBSUOXYJY-UHFFFAOYSA-N 437.471 4.904 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(N3CCCCC3)ccc2N)N1 587767171 QTGRDZXDVZWTHB-FPTDNZKUSA-N 432.381 4.958 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1ccc(-c3ccccc3)cc12 587794304 MBCVBJDMIWWGOQ-JCQPUDPBSA-N 437.312 4.985 0 1 IJAF COc1cc(C[C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OC 587810003 WCHBCGOLJCEVFX-GTJPDFRWSA-N 438.337 4.606 0 1 IJAF Cc1cc(=O)oc2cc(OC[C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)ccc12 587840435 JBDCASWJBJBHHR-WHEQGISXSA-N 446.316 4.831 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cncn1-c1ccccc1 587865982 RTFNRJBGBSBESO-UHFFFAOYSA-N 426.398 4.842 0 1 IJAF c1cc(C2=NCCCN2)ccc1OCCCCCCCOc1ccc(C2=NCCCN2)cc1 653802049 OALBDUKEALLLLH-UHFFFAOYSA-N 448.611 4.575 0 1 IJAF CCC(=O)C[C@]1(c2cccnc2)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961776103 KRMJYPXQUNDUJE-SANMLTNESA-N 435.568 4.846 0 1 IJAF COc1ccc(C(=O)Nc2cccc([C@@H]3c4c(ccc(OC)c4OC)C[C@H](C)N3C)c2)cc1 962558107 ANYIHWGLXIGQMI-SSOJOUAXSA-N 446.547 4.931 0 1 IJAF COc1ccc([C@]2(CCCC(=O)O)c3ccsc3CCN2Cc2cccnc2)cc1F 962995391 FZRKVEGRKPVROU-XMMPIXPASA-N 440.540 4.848 0 1 IJAF Nc1c(C(=O)O)cnn1-c1ccc(C[C@H](C(=O)c2ccccc2)c2ccc(F)c(F)c2)cc1 1772588853 NAKDKEQMSSEMRG-IBGZPJMESA-N 447.441 4.640 0 1 IJAF CCC[C@H](CC(=O)O)c1c2c(c(OC(C)=O)c3c1O[C@H](C)[C@@H](C)C3=O)C=CC(C)(C)O2 14557662 ZFZNPTWZVSMXSK-UMVBOHGHSA-N 430.497 4.754 0 1 IJAF biogenic COc1ccc([C@H](CNCCc2ccc(C)cc2)N2CCN(c3ccccc3)CC2)cc1 28523472 JAXMSMJZMJEPQW-NDEPHWFRSA-N 429.608 4.699 0 1 IJAF COc1ccc(C(=O)Nc2nc3c(s2)C[C@@]2(C)CC[C@H]4[C@H](C)C(=O)O[C@@H]4[C@@H]2[C@H]3C)cc1 33886794 FSLWIQWUZSYLBI-DLAKRCMKSA-N 440.565 4.658 0 1 IJAF O=C1NCc2c1c1c(c3c2c2ccccc2n3CCO)CCc2cc(OCC3CC3)ccc2-1 40392447 TWAIKDOGVLLCMV-UHFFFAOYSA-N 438.527 4.585 0 1 IJAF CC1(C)CCC[C@]2(C)Oc3c(O)ccc(-c4oc5cc(O)cc(O)c5c(=O)c4O)c3C[C@@H]12 43061076 RQGIPLQXOXXTRU-BVZFJXPGSA-N 438.476 4.802 0 1 IJAF biogenic CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(C(C)(C)C)c3[C@@H]2c2ccccc2OC)cc1 96177065 ZQIRBVQPHGRYRK-NRFANRHFSA-N 433.508 4.642 0 1 IJAF C/C1=C\[C@H]2OC(=O)[C@@H](CN3CCN(C/C=C/c4ccccc4)CC3)[C@@H]2CC/C(C)=C/CC1 101462567 NGGNAVDCLZLCMJ-SVGJOCJLSA-N 434.624 4.942 0 1 IJAF COc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@@]1(c2ccccc2)CCCNC1 139945986 MTQSVWHXZKFABK-IBGZPJMESA-N 446.391 4.742 0 1 IJAF CC(C)(F)CN1CCC(c2cc3cc(-c4ccc(S(C)(=O)=O)cc4F)ncc3o2)CC1 204943515 PLINLVDNVSXGNS-UHFFFAOYSA-N 448.535 4.965 0 1 IJAF Cc1ccc(C(=O)N2CC(F)(c3ccc(C#N)cc3)C2)cc1-c1nc(C(F)(F)F)[nH]c1C 220790899 DSJAHOFEBBLURM-UHFFFAOYSA-N 442.416 4.905 0 1 IJAF Cc1cnc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)[C@@H]3C)c(C)c1 225990858 ZOSXSYDYGMHIBR-CYBMUJFWSA-N 449.864 4.711 0 1 IJAF N[C@]1(c2nc3c(Br)ccc(Br)c3[nH]2)C[C@H]1c1ccccc1F 587154088 CQXKRUBWCRGUMM-XXFAHNHDSA-N 425.099 4.569 0 1 IJAF Cn1ccnc1[C@@]1(c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335911 RWCCPFRJQFUGFI-DHLKQENFSA-N 432.426 4.707 0 1 IJAF C[C@@H]1CN(Cc2ccccn2)CC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587343904 KZCRCDGGAGHKMR-OQRIRGNISA-N 432.495 4.566 0 1 IJAF COc1cc(OC)c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1OC 587351082 MEXBEDBSUQUBGX-ZCYQVOJMSA-N 438.451 4.831 0 1 IJAF COc1cc2c3c(c1)OC1(CCC4(CCN(C(=O)OC(C)(C)C)CC4)CC1)[C@@H](C2)C3=O 587444317 OGHAVJRHNAPOOU-SFHVURJKSA-N 427.541 4.773 0 1 IJAF COc1ccccc1[C@]1(CC(=O)C(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587721809 QBZUACVTWLHYOS-GIPWTMENSA-N 442.275 4.599 0 1 IJAF C[C@H](Oc1ccccc1)[C@]1(/C=C\N(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587742845 UGPPHWYITWMHIO-BGCRSCLKSA-N 433.365 4.861 0 1 IJAF CCCOc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc2nc(N)oc12 587749040 ZVJLWURIMBPMGM-XTZNXHDOSA-N 434.309 4.724 0 1 IJAF COC(=O)C[C@]1(c2c(C)cc(C)cc2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587810018 SPWBWLPKYLFWNX-IVZQSRNASA-N 434.349 4.854 0 1 IJAF O=C(CCc1nc2ccccc2s1)N1CC[C@@H]2C=NN=C(Cc3ccc(F)cc3)[C@@H]2C1 914431338 BSWOIMAAUKKRAB-IEBWSBKVSA-N 434.540 4.516 0 1 IJAF COc1cc2c(cc1OC)[C@@](CCCCC(=O)O)(c1cccc(N(C)C)c1)N(C)[C@H](C)C2 962575903 WFRWXBXSZLWCQO-WXTAPIANSA-N 440.584 4.535 0 1 IJAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@H](c2c[nH]nc2C2CCCCC2)N1 963192772 PEMQTTNBDCOLAI-SJLPKXTDSA-N 427.854 4.818 0 1 IJAF O=C(Cn1nnc(-c2ccncc2)c1-c1ccccc1)Nc1ccc(N2CCCCC2)cc1 1772649832 BCXZIOXUUGKUBX-UHFFFAOYSA-N 438.535 4.636 0 1 IJAF CS(=O)(=O)c1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)Nc2ccc(F)cc2)cc1 1772653382 KXOBYPUBQLDKPN-QFIPXVFZSA-N 437.496 4.612 0 1 IJAF COc1ccc(S(=O)(=O)N(CCCC(=O)c2ccc(F)cc2)c2ccccc2)cc1 1857583900 QUGXMUSKMLGUCY-UHFFFAOYSA-N 427.497 4.693 0 1 IJAF O=C(CCc1ccc(OCc2ccccc2)cc1)NC[C@@H]1CCN(CCc2ccccc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c1ccc([C@@H]2[C@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2Cc2ccco2)cc1 2128931 ZUYSDPGBHGKERN-FGZHOGPDSA-N 435.476 4.512 0 1 IJAF Cc1c(CCC(=O)N[C@@H](C(=O)O)C(C)C)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 16042986 ZTTAMRHNTCJOKO-XMMPIXPASA-N 447.487 4.673 0 1 IJAF biogenic CC1=C2C[C@H]3[C@@H](CC[C@@H]4CNC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@@H]1[C@H]2C 64564704 ADYVSNMICSBZKS-BHPWNTDNSA-N 440.672 4.837 0 1 IJAF O=C1N[C@]2(C[C@@H]2c2ccc3cccc(OCc4ccccc4)c3n2)C(=O)N1C1CCCCC1 73224249 PDROFLHUFIBNSP-ZBLYBZFDSA-N 441.531 4.924 0 1 IJAF COc1cc2nc(N3CCc4ccccc4C3)nc(NCCc3ccccc3)c2cc1OC 82127774 FEHJFYBVODBQAH-UHFFFAOYSA-N 440.547 4.864 0 1 IJAF COCCO[C@@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O 118921481 WQOMBXVQUKOYTF-SQLUACQTSA-N 432.601 4.728 0 1 IJAF CC(C)CN(Cc1ccc(-c2ccc(CN)cc2)s1)S(=O)(=O)Cc1ccccc1 169341933 ATESNKGCUVKBGD-UHFFFAOYSA-N 428.623 4.862 0 1 IJAF Cn1cnc2ccc(-c3cccc(OC[C@H](O)CN4Cc5ccccc5C(F)(F)C4)c3)cc21 220894486 PCBHERONEZFNNH-OAQYLSRUSA-N 449.501 4.588 0 1 IJAF CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C[C@@H](O)[C@H](C)[C@H]2COc2ccc3ccc(=O)oc3c2)C1(C)C 238732341 NPUVRNZYESFGGV-FWWGYPJXSA-N 442.552 4.563 0 1 IJAF C[C@H](NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccccc1)c1ccc(F)cc1 299881510 OCYFBGFKMAGNHH-DQXHVOOISA-N 431.511 4.861 0 1 IJAF CCCCS(=O)(=O)N[C@H](c1nc2cc(OCCC)c(Br)cc2[nH]1)C(C)C 586933779 XLJINNFJBFFZMU-KRWDZBQOSA-N 446.411 4.531 0 1 IJAF O=C(Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2)Nc1ccc(NC(=O)C2CC2)cc1 587104118 NFSFMGSUZWUFOL-UHFFFAOYSA-N 447.494 4.976 0 1 IJAF COC(=O)c1ccc(Oc2ccc3nc(CCn4ccc(C(F)(F)F)n4)[nH]c3c2)cc1 587117604 FGRIKNNYYWCGAI-UHFFFAOYSA-N 430.386 4.600 0 1 IJAF Oc1c(Br)ccc2nc(-c3cc(Cl)cc(I)c3)[nH]c12 587182206 FQTOINKMTKBIPZ-UHFFFAOYSA-N 449.473 4.956 0 1 IJAF COc1ccc2c(c1)CC[C@@](N)(c1nc3cc(C(F)(F)F)cc(Br)c3[nH]1)C2 587246037 COXIMHJSZLRTRG-SFHVURJKSA-N 440.263 4.696 0 1 IJAF O=C1c2ccc(O)cc2O[C@](c2ccc(F)cc2)(c2cnccn2)[C@H]1c1ccc(F)cc1 587335712 ONBPUVPAYDSHOL-UKILVPOCSA-N 430.410 4.763 0 1 IJAF CC(C)(C)OC(=O)N1CC([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1 587342528 FIEQDPQMAFZMFH-RDPSFJRHSA-N 427.472 4.516 0 1 IJAF COC(=O)c1ccccc1OCc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OC 587400112 NKYCILVKIOVSKD-DEOSSOPVSA-N 447.487 4.658 0 1 IJAF COc1cc(O)c(OC)c2c1[C@@]1(CC(=O)c3cc(C)cc(N)c3O1)C[C@H](c1ccccc1)O2 587415049 YDWGAQOVFCIHBP-QFQXNSOFSA-N 447.487 4.685 0 1 IJAF CCCc1c(O)ccc2c1OC(CC(=O)OC(C)(C)C)(CC(=O)OC(C)(C)C)CC2=O 587482816 JNNALXVBTVGSMA-UHFFFAOYSA-N 434.529 4.512 0 1 IJAF CCCc1c(O)ccc2c1O[C@](COc1ccccc1)(CP(=O)(OC)OC)CC2=O 587482927 FPYKRJKTNMSCNT-JOCHJYFZSA-N 434.425 4.614 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(c2ccc(O)cc2)=COc2cc(O)cc(O)c21 587492462 QRBVWQLACDQCNK-SANMLTNESA-N 446.455 4.756 0 1 IJAF COc1cncc(C(=O)Nc2ccccc2)c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587513632 SWQXSGIQFFYDPP-JOCHJYFZSA-N 428.488 4.928 0 1 IJAF C[C@]1(c2ccc(OCC(=O)N3CCCCC3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587514734 ONAAJZQWPRWOST-HHHXNRCGSA-N 433.548 4.837 0 1 IJAF O=C(O)CCC[C@@]1(c2ccc(Cl)cn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587551651 ICNRHGBYKAIMSC-OFNKIYASSA-N 439.851 4.553 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(I)cc1 587570705 PAIHHMRHHOZVJC-XLIONFOSSA-N 444.224 4.700 0 1 IJAF CNc1cccc2c1[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C2=O 587580175 RGCVEIOVBRJLON-YWEHKCAJSA-N 449.462 4.884 0 1 IJAF COc1cccc(Br)c1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587678091 NAHNLOINFZIJRH-HUTHGQBESA-N 429.127 4.983 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(F)c(F)c2)(C2CCNCC2)N1 587726246 WJSUHRRPGKEHRZ-QKVFXAPYSA-N 439.319 4.644 0 1 IJAF Cc1c([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2n1CC(=O)O 587756590 SGYWOSLTZZXQNY-AMXDTQDGSA-N 445.332 4.734 0 1 IJAF C[C@H]1C[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)[C@@H](C)CN1C(=O)OC(C)(C)C 587761059 NUPPJWRMNNHSIY-HSAVKHBNSA-N 441.385 4.983 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H]1CC[C@@H]2CN(C(=O)OC(C)(C)C)C1 587773206 JWMUEIGFNNKUOL-FVFKCLOFSA-N 439.369 4.595 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]32)N1 587776268 WHRPCPJXRQLHIU-GIOMHKERSA-N 439.369 4.595 0 1 IJAF COc1cccc([C@@H]2CC(=O)C[C@]3(C2)N[C@H](C)Cc2cc(Br)c(F)cc23)c1 587806291 HJOCFVUZGJRZOB-XNVILDLWSA-N 432.333 4.863 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)/C(=C\c1ccccc1)NC(C)=O 587864536 LLSHFXZEMSEIST-DEDYPNTBSA-N 443.425 4.785 0 1 IJAF COc1cc2c(cc1OC)[C@]1(CCCOc3cc(Br)ccc31)N(C)[C@H](C)C2 962626655 FYYXNJOIOZQQHE-JLCFBVMHSA-N 432.358 4.759 0 1 IJAF CN1C(=O)C[C@H]2CN[C@@H](CC3(NC(=O)OC(C)(C)C)CCCCCC3)c3cccc1c32 963031884 RSFMOTUEWUIGPU-HKUYNNGSSA-N 427.589 4.789 0 1 IJAF CC(=O)Oc1ccccc1[C@]1(c2ccccc2Br)NCCc2c(C)ccnc21 963071049 IXQTVEKXAFRGIA-QHCPKHFHSA-N 437.337 4.515 0 1 IJAF COc1ccc(-c2ncnn2-c2cccc(C(=O)NCCCCc3ccccc3)c2)cc1 1857594846 VBCPEUJSYLPTHY-UHFFFAOYSA-N 426.520 4.696 0 1 IJAF CC=C(C)C(=O)N[C@@H]1CC2=CC[C@H]3[C@@H]4CC[C@@H]([C@@H](C)N(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1O 2356382293 VHUUFOJKTGMUTC-YCFAOWBGSA-N 442.688 4.937 0 1 IJAF CCO[C@H](C=CC[C@@H](C[C@@H](CC)c1ccc(O)cc1)S(=O)(=O)O)c1ccc(O)cc1 2356840753 MUEMLSOZJXYVCR-MQNAVGNWSA-N 434.554 4.962 0 1 IJAF Cc1cc(C)c(NC(=O)[C@@H](C)n2c(=O)cc(-c3ccccc3)c3c(C)nn(C)c32)c(C)c1 8605141 LBCQTZAXYKPFOM-LJQANCHMSA-N 428.536 4.835 0 1 IJAF COc1ccc(N2CCN(c3ccccc3Cl)C2=O)cc1OCCN1CCCCC1 28529015 VKGSTRZGNQQUDV-UHFFFAOYSA-N 429.948 4.660 0 1 IJAF COc1cccc(NC(=O)N2CCC(c3nc(-c4ccc5ccccc5n4)no3)CC2)c1 72142466 LPTRSRUCKOFMEV-UHFFFAOYSA-N 429.480 4.705 0 1 IJAF Fc1ccc(CNc2ncnc3c2nc(-c2ccsc2)n3CCN2CCCCC2)cc1 82185654 GMARBKBQVHMOIS-UHFFFAOYSA-N 436.560 4.792 0 1 IJAF CC1(C)Cc2cc(Cl)ccc2C(N[C@H](Cc2cscc2Br)C(=O)O)=N1 96908786 LZMNPXMCRBRYAN-OAHLLOKOSA-N 441.778 4.531 0 1 IJAF COCCOC(=O)[C@@](C)(Cc1ccccc1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12 115649887 QNZGOCDWNPUGBT-VWLOTQADSA-N 449.938 4.740 0 1 IJAF COc1ccc(C(=O)Nc2nc3c(s2)C[C@@]2(C)CC[C@H]4[C@H](OC(=O)[C@@H]4C)[C@@H]2[C@@H]3C)cc1 169361071 FSLWIQWUZSYLBI-XJQDLSIOSA-N 440.565 4.658 0 1 IJAF COc1ccccc1[C@@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1 169695025 VHEMYVJLGFHTCK-FCHUYYIVSA-N 431.488 4.844 0 1 IJAF Cc1nn(Cc2ccc(NC(=O)c3cc4ccccc4o3)cc2Cl)c(C)c1CC(=O)O 169703171 AOSSVPQNGRXRTR-UHFFFAOYSA-N 437.883 4.827 0 1 IJAF CCc1c(S(=O)(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12 201718639 MFHVAKCXNWWYLP-UHFFFAOYSA-N 446.016 4.895 0 1 IJAF NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(Cn3cc([C@@H](O)C4CCCC4)cn3)cc2n1 205637167 XLDRQGOOASXRPC-VWLOTQADSA-N 444.510 4.608 0 1 IJAF Cc1nn(C2CC2)c2c1[C@H](c1ccc(Cl)cc1)N(c1cc(C)c3nnn(C)c3c1)C2=O 220339717 BYVIHYLKGUPNHK-NRFANRHFSA-N 432.915 4.520 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CC[C@](C)(O)CO2 255207200 DONLQZCYNNQRBN-JZHVHZEJSA-N 432.645 4.909 0 1 IJAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc(Cl)c(Cl)cc4[nH]3)cccc12 586941404 KIXYUXMQCSKJTE-UHFFFAOYSA-N 449.363 4.567 0 1 IJAF CCOC(=O)c1ccc2nc([C@H](C)S/C=C3\NC(=O)c4c(sc(C)c4C)N3)[nH]c2c1 587030730 HPXMZSNOKLUTCW-RGZVIEDOSA-N 442.566 4.867 0 1 IJAF CCOC(=O)c1ccc2[nH]c(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc2c1 587092229 SQADUWYZNWISHL-UHFFFAOYSA-N 433.308 4.762 0 1 IJAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2cccc(Cl)c2[nH]1 587108801 WJGQKGYUMHVTCY-CQSZACIVSA-N 429.851 4.761 0 1 IJAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2ccc(SC(F)(F)F)cc2[nH]1 587204128 VDOWLQBCROEDFY-OAHLLOKOSA-N 439.415 4.617 0 1 IJAF C[C@H](NC(=O)C[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)c1ccccc1 587336191 MHUULFSEJKDFBA-SJZLBXHKSA-N 433.479 4.916 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1ccc(S(=O)(=O)CC4CCCCC4)cc1)[C@@H](C2)C3=O 587447920 GLIZATUXKNAMPW-RDPSFJRHSA-N 426.534 4.538 0 1 IJAF CCCc1c(O)ccc2c1O[C@](CCC(=O)O)(c1ccc(Br)s1)CC2=O 587494502 MDQDYSONXGYROB-IBGZPJMESA-N 439.327 4.894 0 1 IJAF C[C@@]1(c2ccc(N)c(Br)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540239 LTYJEJLHOHWJIE-RXVVDRJESA-N 426.266 4.614 0 1 IJAF O=C(O)c1[nH]c2ccc(Cl)cc2c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587552025 MKHLQTRUNUUWSQ-PGRDOPGGSA-N 435.819 4.928 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(Br)c(F)c1O 587554703 DWOVYLOWUHMGRR-FOIQADDNSA-N 431.213 4.702 0 1 IJAF Cn1cc([C@@]2(c3ccccc3F)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C=O 587567668 IPYFWQZDPMZDIO-BVAGGSTKSA-N 443.430 4.588 0 1 IJAF CC(C)(C)OC(=O)N1CCC(C[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587584058 VPPKVLZETYPJED-LEWJYISDSA-N 439.508 4.760 0 1 IJAF C[C@@H]1[C@@H](NC(=S)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)CCC[C@H]1C 587657583 ACZDKHMVOZYOMT-CKNLXJGOSA-N 427.520 4.889 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2cc(C=O)n(C)c2)(c2ccccc2F)N1 587728817 TXMYDXZGFNEXQU-XMHCIUCPSA-N 445.307 4.704 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCN(c3ccc(N(C)C)cc3)CC2)N1 587765420 BYTFGMQMCPSTAM-HNNXBMFYSA-N 432.381 4.684 0 1 IJAF COc1cc(OC)c2cc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cnc2c1 587778182 KYZKIJJWFBKVSH-FIKIJFGZSA-N 431.305 4.777 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCC(C(=O)O)(c3ccccc3)CC2)N1 587829870 YOTXBVQMQFLGSZ-DRKNDHHNSA-N 432.333 4.914 0 1 IJAF Cc1cc(OC(F)(F)F)cc([C@@]2(C)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c1 962674877 WHNHCEQBSFGMHL-XZOQPEGZSA-N 444.453 4.804 0 1 IJAF CC(C)c1nn(C)c2c1[C@@](C)(c1ccccc1Oc1nccc(C(F)(F)F)n1)NCC2 962913120 QPPXEFRTVHHJCE-OAQYLSRUSA-N 431.462 4.554 0 1 IJAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@]2(CCCc3c(Cl)ccnc32)N1 963188310 WEOFSQZWSHLAJC-SCLBCKFNSA-N 431.241 4.586 0 1 IJAF CNc1ccccc1[C@H]1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn21 1772580200 LCPRVNCUEZLCII-JOCHJYFZSA-N 439.519 4.888 0 1 IJAF CCN(CC)CCN1Cc2cc(OC)c(OC)cc2-c2ccc3cc4c(cc3c21)OCO4 1857747958 FGZXREHRKQTTFE-UHFFFAOYSA-N 434.536 4.915 0 1 IJAF CCOc1ccc(C2=NN(c3ccc(C(=O)O)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCC 3972186 OZUNUTXZGBJXGF-VQTJNVASSA-N 434.492 4.516 0 1 IJAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCc1ccccc1N 4037348 WENBMKLHVZHYEC-VWNXMTODSA-N 449.938 4.729 0 1 IJAF Cc1cccc(NC(=O)Nc2ccc(-c3c(CCCO)sc4ncnc(N)c34)cc2)c1 13673674 QFPRMYTURWHCEE-UHFFFAOYSA-N 433.537 4.818 0 1 IJAF COc1cc(OC)c([C@@H]2CC(=O)c3c(O)cc(OC)c(CC=C(C)C)c3O2)c(OC)c1 14648242 CQHDMUSZBYPHBO-NRFANRHFSA-N 428.481 4.642 0 1 IJAF endogenous,in-man COC(=O)c1ccc(COc2ccc3cc([C@@H]([C@H](C)N(C)C)n4ccnc4)ccc3c2)cc1 28130824 SNSYASMKLBWRLR-AFMDSPMNSA-N 443.547 4.941 0 1 IJAF Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cncnc3C)nc1)CC2 29548029 YHPSNTANVVYMJG-UHFFFAOYSA-N 429.402 4.894 0 1 IJAF C[C@H](CC(=O)OC[C@]1(CO)C/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)O1)CC(C)(C)C 40872786 CDPGONMMWRHESB-CDCSOVCHSA-N 442.474 4.772 0 1 IJAF Cc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)cn1C 45505743 XAMFWKCBBGLQSI-UHFFFAOYSA-N 442.611 4.892 0 1 IJAF CCOC(=O)C1=C(C)N[C@@H](SC)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 64528173 ZFTSRGCCDAVOFN-ILBGXUMGSA-N 448.592 4.565 0 1 IJAF O=C(Nc1ccccc1Cl)N1CCC(c2nc(-c3ccc4ncccc4n3)no2)CC1 72179349 MWVONECBIFKQNP-UHFFFAOYSA-N 434.887 4.745 0 1 IJAF Fc1ccccc1CCNc1ncnc2c1nc(CCc1ccccc1)n2C[C@H]1CCCO1 82180900 CKOPRKWCKYMWNE-OAQYLSRUSA-N 445.542 4.584 0 1 IJAF C[C@@H](CNc1ncnc2c1nc(-c1cccc(O)c1)n2C[C@H]1CCCO1)c1ccccc1 82187849 UFLADOCUYCFXQL-LAUBAEHRSA-N 429.524 4.594 0 1 IJAF Nc1sc2c(c1C(=O)NCc1cccc(C(F)(F)F)c1)CCN(Cc1ccccc1)C2 95539974 ZIZUNEVQCFJMRS-UHFFFAOYSA-N 445.510 4.837 0 1 IJAF O=C(CCc1nc(-c2ccc(F)cc2)no1)Nc1ccc2c(c1)c1ccccc1n2CCO 103252259 FWJNZURGGKKAKX-UHFFFAOYSA-N 444.466 4.547 0 1 IJAF CC(C)(C)OC(=O)NCc1ccc(CN2CCC[C@H](Nc3ccc4[nH]ncc4c3)C2)cc1 114337118 ISELFPMOKIIBKF-QFIPXVFZSA-N 435.572 4.664 0 1 IJAF C[C@H]1C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4OP(=O)(N4CC4)N4CC4)[C@@H]3CC[C@@H]2CC1=O 169290207 DACUNLDRGUVBLL-ASHMLFSQSA-N 434.561 4.969 0 1 IJAF COc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3ccc4[nH]ccc4c3)[C@@H]2C2CCCCC2)cc1 169694839 HRYFWJRZVDXNGZ-XZOQPEGZSA-N 430.504 4.540 0 1 IJAF COc1ccc(NC(=O)[C@@H](CC(C)C)Nc2cc(C)nc(NCCc3ccccc3)n2)cc1 206775822 VLDCJLITQTUKAZ-HSZRJFAPSA-N 447.583 4.914 0 1 IJAF CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 256457394 SBSXXCCMIWEPEE-NJONKCLMSA-N 448.688 4.835 0 1 IJAF endogenous,in-man CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(Cl)cc(C)c2[nH]1 586936994 PNMSYPDEGRHCLF-INIZCTEOSA-N 438.018 4.914 0 1 IJAF COCCOc1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1OC 586989261 DFODVGOGOUUBJI-UHFFFAOYSA-N 427.456 4.853 0 1 IJAF CN(C)CCOc1ccc2[nH]c(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc2c1 587092255 TZPLECQCEIFIFT-UHFFFAOYSA-N 448.367 4.525 0 1 IJAF CCOC(=O)c1cc(Br)c2[nH]c(Cn3cc(-c4ccc(F)cc4)cn3)nc2c1 587165281 OMWYHZFVCZZEFH-UHFFFAOYSA-N 443.276 4.553 0 1 IJAF COc1cc2c3c(c1)O[C@](c1ccc(C)cc1)([C@H](C)Oc1ccc(C=O)cc1)[C@@H](C2)C3=O 587438570 GQPWMJTZMXZBNZ-IPZQTHRPSA-N 428.484 4.927 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(Br)c2c(c1)CCO2 587546106 NSFYCOPQQNLHGZ-XMSQKQJNSA-N 439.261 4.793 0 1 IJAF Cn1ccnc1[C@]1(c2ccccc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587548916 RAWUIDKVEPTMTJ-HYBUGGRVSA-N 432.863 4.685 0 1 IJAF Cc1ccc([C@@]2(c3c[nH]c(C(=O)O)c3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587586124 BJPUDDFPWRKPSU-GJZUVCINSA-N 441.439 4.632 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12c1ccc(O)cc1Oc1cc(O)ccc12 587608722 LQMIHQKTQSMMJR-QHCPKHFHSA-N 440.407 4.815 0 1 IJAF CCOc1ccc(NC(=S)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1 587657922 GHIJLIIQGBAXGY-UHFFFAOYSA-N 437.471 4.986 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Br)cc3[nH]ncc23)N1 587681697 KGSDOZRERTWMHD-WNWIJWBNSA-N 439.126 4.851 0 1 IJAF Cc1ccc([C@@]2(CC(=O)C(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587723883 YMFDOFVIDPFJCX-FKIZINRSSA-N 426.276 4.899 0 1 IJAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@](C)(C/C(N)=C(/C)CC)N2C(=O)OC(C)(C)C 962701632 CMUHQGOFFAKWGP-IDMZBENUSA-N 446.563 4.725 0 1 IJAF COc1ccc2[nH]cc([C@]3(C)N[C@H](C(=O)O)Cc4ccc(Oc5ccc(O)cc5)cc43)c2c1 962931971 ZWQRYZNOEULWKS-AZGAKELHSA-N 444.487 4.537 0 1 IJAF CCOC(=O)Cc1ccc([C@]2(C)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1 962962231 WJUBKTFNAGITLD-QHCPKHFHSA-N 447.497 4.726 0 1 IJAF Cc1ccnc2c1CCN[C@@]2(c1cccc(CN2CC=CC2)c1)c1ccc(Cl)c(F)c1 963090047 RXHHXUHOEADSBV-SANMLTNESA-N 433.958 4.992 0 1 IJAF CN1CCc2c(Br)cccc2[C@]1(c1ccc(F)cc1)c1cc(C=O)n(C)c1 963269916 MPEKCTHBZOHUAX-QFIPXVFZSA-N 427.317 4.519 0 1 IJAF COC(=O)[C@]1(c2ccc(F)c(F)c2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963831382 FXLDGXFAWDAEMA-AREMUKBSSA-N 448.469 4.587 0 1 IJAF CC(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21CO 2356578833 IGCWUTPKIZYENF-PNYYFESGSA-N 448.688 4.549 0 1 IJAF C[C@H](CCC[C@](C)(O)CO)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356637355 QGFLDSRGMOKMKF-OXUVBATLSA-N 436.677 4.527 0 1 IJAF COc1ccccc1CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(Cl)cc1F 767978 GVJKMXYOPVVSCV-GGAORHGYSA-N 438.886 4.896 0 1 IJAF Oc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1 1487008 GXLHMZKUDLOKOT-UHFFFAOYSA-N 431.471 4.569 0 1 IJAF C[C@H](NCC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 13802602 XHZKWSOQRLGCRE-NRFANRHFSA-N 442.611 4.744 0 1 IJAF COc1ccc2cnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc2c1C1CCCC1 14945409 MUYXYPDKQZYLPY-UHFFFAOYSA-N 445.567 4.708 0 1 IJAF CC(=O)Nc1ccc(-c2csc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cc1 43201324 XDDLUKKQWPIFMZ-JOCHJYFZSA-N 435.549 4.901 0 1 IJAF COC(=O)C[C@H]1c2ccccc2N=C(N(C)CCCCCN2CCCC2)N1c1ccccc1 49946980 XJHWSJMWAMLTTJ-VWLOTQADSA-N 448.611 4.996 0 1 IJAF COC(=O)[C@H](c1ccccc1Cl)N1CCc2sc(OC(=O)OCC(C)C)cc2C1 84710745 DTHPBRQBWKYZML-IBGZPJMESA-N 437.945 4.845 0 1 IJAF COc1cc(C(=O)c2nc(-c3ccccc3)cn2Cc2ccccc2)cc(OC)c1OC 95585558 UCLFOJXOEHSHIB-UHFFFAOYSA-N 428.488 4.855 0 1 IJAF CC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccccc3)cc2F)CC1 103245471 GHSHKCFKTQAIAI-FMIVXFBMSA-N 425.504 4.535 0 1 IJAF CCCCN(c1sc2ccccc2c1OC)S(=O)(=O)c1ccc(C(=O)OC)cc1 115230842 COEOQXXUERVRMR-UHFFFAOYSA-N 433.551 4.692 0 1 IJAF COCc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695389 PQRKLJLOYFWBMY-DHIUTWEWSA-N 431.488 4.591 0 1 IJAF C[C@H]1[C@H]2[C@@H](O[C@]13CC[C@@H](C)CO3)[C@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 255207664 DTLPXUYYRJZGLM-BXYINHTBSA-N 432.645 4.765 0 1 IJAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(Cl)cnc(Cl)c2[nH]1 586936075 GZSXUVIVVJEKIV-LBPRGKRZSA-N 433.748 4.594 0 1 IJAF CC(=O)N[C@H](CSCc1ccccc1)c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 586973691 QNPUAZXGPKGFQM-HSZRJFAPSA-N 431.565 4.505 0 1 IJAF COC(=O)c1ccc2nc(-c3sc4cc(Br)ccc4c3N)[nH]c2c1OC 587030353 CIKCNAGJVCZFPT-UHFFFAOYSA-N 432.299 4.585 0 1 IJAF CC(C)(C)OC(=O)N[C@@H](Cc1nc2cc3nc(O)[nH]c3cc2[nH]1)c1cccc(Cl)c1 587072006 RSTQWFFRSKQIJV-ZDUSSCGKSA-N 427.892 4.607 0 1 IJAF COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3ccc(Br)nc3[nH]2)c1 587147308 LMWGJJUCFPCOEN-UHFFFAOYSA-N 442.244 4.900 0 1 IJAF CCCOc1cc2nc([C@]3(C)Cc4ccc(F)cc4C(=O)O3)[nH]c2cc1Br 587173269 XEJUTTVDHKNEFG-FQEVSTJZSA-N 433.277 4.882 0 1 IJAF O=C(NC1(c2nc3cccnc3[nH]2)CCOCC1)OCC1c2ccccc2-c2ccccc21 587239673 MZIDYMKIXAIWPP-UHFFFAOYSA-N 440.503 4.502 0 1 IJAF O=C(/C=C\c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1)Nc1ccccc1 587243867 JSBBVDMOTWEAFW-SREVYHEPSA-N 426.192 4.876 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3c(C(F)(F)F)cccc32)[C@H]1c1ccc(F)cc1 587329497 LIOHZAGKICLMPS-AVRDEDQJSA-N 443.352 4.757 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)[C@H](F)C1 587331795 BXIKTUOOSQQJOI-REHUZNOOSA-N 445.462 4.608 0 1 IJAF COc1cc2c3c(c1)O[C@@]1(C(=O)c4c(ccc5c(C)cccc45)C4=C1[C@@H](C)CO4)[C@@H](C2)C3=O 587454905 ZGTQDVWMHXTDQI-CFMXGFMOSA-N 438.479 4.917 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)Nc2cc(Br)c(Cl)cc21 587459432 WTVAORLBTQJBSZ-LJQANCHMSA-N 436.689 4.573 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(Br)c2c(c1)OCO2 587543697 INEDLYIIZUBRMV-YLJYHZDGSA-N 441.233 4.586 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2cc(F)cc(F)c2)(c2cccnc2N)N1 587736180 ZEXUQVLUBCVJLM-WIUDPPPLSA-N 448.286 4.670 0 1 IJAF COc1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1CN1CCCC1 587767503 REBDUYSKYVFLJI-CMJOXMDJSA-N 447.392 4.990 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](C2CCN(C(=O)OC(C)(C)C)CC2)N1 587770713 SSDOLXCCPBEIOC-SGTLLEGYSA-N 427.358 4.811 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(N1)[C@H]1CC[C@H]2CN(Cc2ccccc2)C1 587771902 GQHVSWPUQLFDQT-MNEFBYGVSA-N 429.377 4.860 0 1 IJAF CCOC(=O)Cc1cccc(CC[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587795395 IUDKNHCCOFUICF-QKKBWIMNSA-N 434.349 4.902 0 1 IJAF CC(C)CNC(=O)c1cccc2nc(-c3ccc(COC(=O)c4ccc(O)cc4)cc3)oc12 653831401 RCKIZTOSAQTJDT-UHFFFAOYSA-N 444.487 4.943 0 1 IJAF C[C@@H]1CCCCN1C(=O)C[C@]1(C)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961782725 ZOPINCRMNZKVGR-WXTAPIANSA-N 441.616 4.844 0 1 IJAF COc1ccc2c(c1OC)[C@@H](c1c(C)cccc1I)N(C)[C@H](C)C2 962630841 SXFAYBDNXHZEGK-BFUOFWGJSA-N 437.321 4.583 0 1 IJAF COc1cc2c(cc1OC)[C@](CC(=O)C(F)(F)F)(c1ccc(Cl)cc1)N(C)[C@@H](C)C2 962637797 UAGVNQWVZQOBKU-ZSEKCTLFSA-N 441.877 4.999 0 1 IJAF O=C1CC[C@H](C(=O)Nc2cccc(Oc3ccc4c(/C=C/c5ccccc5)[nH]nc4c3)c2)N1 1772613843 BMVNTTZOYNVITI-JYLQPTBZSA-N 438.487 4.743 0 1 IJAF CCOc1ccccc1N1CCN(CCCCCOc2cc(-c3ccccc3)ncn2)CC1 1772621164 ONVWCQMGUMBDFG-UHFFFAOYSA-N 446.595 4.914 0 1 IJAF Cc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](Cc4ccccc4)C3)cc2c1 1857563202 YJOYWLJSXSEPNJ-DEOSSOPVSA-N 437.543 4.572 0 1 IJAF CCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(C)=O)CC1(CCCCC1)O2 2489468 JCWASTNHDKSOEE-GMAHTHKFSA-N 442.600 4.771 0 1 IJAF Cc1cccc(C)c1NC(=O)CSc1nnc(-c2cccc(Br)c2)n1C 2550536 AMUMZDIASKKBQX-UHFFFAOYSA-N 431.359 4.592 0 1 IJAF CN(C(=O)[C@H](NC(=O)OCc1ccccc1)c1ccccc1)[C@H]1CCCC[C@@H]1N1CCCC1 6010254 SHOSXOJPKBDSIE-CCDWMCETSA-N 449.595 4.520 0 1 IJAF COc1ccc(C2(Cc3cc(OC)c(OC)c(OC)c3)SCCCS2)cc1OC 26392502 HKXSAUMGVDJPEE-UHFFFAOYSA-N 436.595 4.995 0 1 IJAF CCC(C(=O)Nc1ccc(I)cc1)(C(F)(F)F)C(F)(F)F 68573021 MEQXUMIOGONEGB-UHFFFAOYSA-N 425.110 4.751 0 1 IJAF biogenic CC[C@]1(O)c2cc3n(c(=O)c2CO[C@H]1F)Cc1c-3nc2ccccc2c1C1CCCCC1 96934898 VKPQSUNKQWVMGD-FTJBHMTQSA-N 434.511 4.896 0 1 IJAF Cc1ccc(N(C(=O)c2nnsc2C)[C@H](C(=O)NC(C)C)c2ccccc2)cc1Cl 103212330 ODDXSEJZRGGRII-FQEVSTJZSA-N 442.972 4.721 0 1 IJAF O=C(Nc1cnn(Cc2ccccc2)c1)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1 166138378 NDBKQQDVISTTEQ-UHFFFAOYSA-N 437.503 4.731 0 1 IJAF O=C1CN(Cc2cccc(C(F)(F)F)c2)C(=O)[C@@H]1SCc1cccc(C(F)(F)F)c1 169693698 AHJOUDYKQFZQNN-QGZVFWFLSA-N 447.400 4.938 0 1 IJAF CCc1nn(Cc2ccc(NC(=O)c3cc4ccc(F)cc4[nH]3)cc2)c(CC)c1CC(=O)O 169703191 WGFCSDLYWFUUEK-UHFFFAOYSA-N 448.498 4.556 0 1 IJAF CC[C@@H](C)CNC(=O)c1ccc(-c2cccc(CN3CCC(N4CCCC4)CC3)c2)nc1 206766562 UXMDBKQIDDPOAJ-OAQYLSRUSA-N 434.628 4.585 0 1 IJAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4cc(Br)cc(C)c4[nH]3)CC2)cc1 586954446 COKRVTYNTVITJL-UHFFFAOYSA-N 448.386 4.511 0 1 IJAF COc1cc(OC)c2[nH]c([C@@H]3C[C@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)nc2c1 587028105 VTPQILGHQCTETF-LZQZEXGQSA-N 425.554 4.717 0 1 IJAF CC[C@H]1CCc2c(sc3nc(-c4ccc(-c5nc6c(O)ncnc6[nH]5)cc4)nc(O)c23)C1 587039481 USHIVFHMFOPQLR-NSHDSACASA-N 444.520 4.618 0 1 IJAF Nc1c(F)c(F)cc(-c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)c1F 587136455 HRQGKBJAEKSRSU-UHFFFAOYSA-N 426.114 4.891 0 1 IJAF O=C(c1ccc(F)cc1)c1ccccc1-c1nc2cc(I)cnc2[nH]1 587162799 JLFAHNJEAADFDK-UHFFFAOYSA-N 443.219 4.600 0 1 IJAF Fc1cc2c(c(Cc3nc4cc(Br)c(Br)cc4[nH]3)c1)OCOC2 587170493 AFILIPBSEYVPAH-UHFFFAOYSA-N 442.082 4.684 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1ccc(COc4c(F)c(F)cc(F)c4F)o1)[C@@H](C2)C3=O 587423943 LVHLHNKUTFSRJX-LAJNKCICSA-N 434.341 4.912 0 1 IJAF CCOC(=O)c1sc(SC)c2c1CCC[C@]21Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587450368 JUULOBHGWXXWKH-JLCFBVMHSA-N 430.547 4.635 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(-n3cc(Br)cn3)cc1)CC2=O 587460118 RPQOFVAIHWWYIG-HXUWFJFHSA-N 427.298 4.999 0 1 IJAF O=C(O)COc1ccc([C@@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587521050 HZRNYVRGGYIHPY-MHZLTWQESA-N 428.484 4.938 0 1 IJAF COc1cc(OC)c([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cl 587541024 CZKHNDBQXXQRPL-NZQKXSOJSA-N 426.852 4.940 0 1 IJAF COc1ccc([C@]2(CCn3ccnc3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587753514 JJJUZRGWTVHKOG-QRQCRPRQSA-N 444.348 4.661 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)NOCc1cccc(OC)c1 587866327 YDUZVEULHMCPJG-UHFFFAOYSA-N 435.402 4.666 0 1 IJAF CCCC/C=C/c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 587965665 OLACXYDUSCYCOY-VOTSOKGWSA-N 445.611 4.809 0 1 IJAF COc1ccc(C(C)(C)C)cc1[C@@H]1N[C@@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962694432 HBALDJCJMRXZGR-IEBWSBKVSA-N 425.422 4.839 0 1 IJAF CN1C(=O)C[C@H]2CN[C@@H](c3cc(Cl)ccc3NC(=O)OC(C)(C)C)c3cccc1c32 963036660 UPMXNHIOIGDZEE-YEJXKQKISA-N 427.932 4.830 0 1 IJAF CN1CCc2c(Br)cccc2[C@H]1c1ccc(OCCCn2ccnc2)cc1 963281267 RAKBFRSJEYUFPW-JOCHJYFZSA-N 426.358 4.692 0 1 IJAF COC(=O)[C@@]1(c2ccc(F)c(F)c2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963831383 FXLDGXFAWDAEMA-SANMLTNESA-N 448.469 4.587 0 1 IJAF CC(C)(C)Cc1cnc(CCc2ccc(-c3cccc(F)c3C(=O)O)cc2)n1CC(=O)O 1857574639 LLRZUZCSJJVZPG-UHFFFAOYSA-N 438.499 4.846 0 1 IJAF CC(C)N1CCN(c2ccc(-c3n[nH]c4nc(-c5ccc(O)c(F)c5)ccc34)cc2)CC1 1857598117 FNLATARXOOUZRT-UHFFFAOYSA-N 431.515 4.667 0 1 IJAF CC[C@@H](C)[C@H](CO)NC(=O)c1c(-c2ccc(OC)cc2)noc1-c1ccc(F)cc1Cl 774144 OSEGAVGBWNMYAH-YJYMSZOUSA-N 446.906 4.947 0 1 IJAF CCCN(CCC)CCCNC(=O)c1cc2c(-c3cccc(OC)c3)nn(C)c2s1 5007114 RXFDGJGDLKEXBL-UHFFFAOYSA-N 428.602 4.552 0 1 IJAF Cn1c(=O)c(-c2c(Cl)ccc(CN)c2Cl)cc2cnc(Nc3ccccc3)nc21 28331716 VZXKAOPLYZEOGZ-UHFFFAOYSA-N 426.307 4.505 0 1 IJAF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)[C@@H](O)C[C@@H](O)C(C)(C)O 33820690 QGISRJAACUKIGH-XJBQWPRISA-N 432.645 4.676 0 1 IJAF O[C@@](c1ccc(I)cc1)(c1cccnc1)c1cc2ccccc2o1 89464405 HLMTYZYGRSHBML-FQEVSTJZSA-N 427.241 4.717 0 1 IJAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)Nc4ccccc4Cl)c3)ncnc12 114349350 VGWGJPGDBLUSNW-UHFFFAOYSA-N 446.898 4.638 0 1 IJAF COc1cnc2c(NCc3nnc4ccc(-c5ccc(F)c(Cl)c5)cn34)ccnc2c1 139734079 IGQZRZPNSQNKBR-UHFFFAOYSA-N 434.862 4.753 0 1 IJAF O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@@H]3c3nc4ccc(Cl)cc4[nH]3)ccnc2N1 150308924 QQVFDHSYAIQCPZ-BDTNDASRSA-N 444.878 4.930 0 1 IJAF CC(C)Oc1cc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)c4ccoc4)cc3)C2)ccn1 169709428 DJKIUAXVYUNXOJ-FDDCHVKYSA-N 435.524 4.611 0 1 IJAF Cc1cc(C)nc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)[C@H]3C)c1 226012475 HBOLBGHPFJCVDU-ZDUSSCGKSA-N 449.864 4.711 0 1 IJAF CCOc1ccc(-c2nc(NC(C)=O)sc2-c2cc(OC)c(OC)c(OC)c2)cc1 473101685 KJPVCPHGEGXVBV-UHFFFAOYSA-N 428.510 4.860 0 1 IJAF O=S(=O)(Nc1ccc(F)cc1)c1ccsc1-c1nc2cc(C(F)(F)F)cnc2[nH]1 587168207 VGHWDGJFFWPDQZ-UHFFFAOYSA-N 442.419 4.645 0 1 IJAF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3ccnc(Br)c3[nH]2)c(O)c1 587240990 UIGMXJAHIHCARU-UHFFFAOYSA-N 437.297 4.583 0 1 IJAF CC(C)CCOc1cc2nc(Cc3ccc(C(=O)O)cc3N)[nH]c2cc1Br 587249383 KJMWKZZPDJEAEZ-UHFFFAOYSA-N 432.318 4.622 0 1 IJAF CC(C)CN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21 587337704 MLXAOCMVJVLOGI-OZXSUGGESA-N 431.463 4.788 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1ccc(N4CCN(Cc5ccccc5)CC4)cc1)[C@@H](C2)C3=O 587440487 AIHWYAYZUSSTGJ-CUBQBAPOSA-N 440.543 4.506 0 1 IJAF Cc1nn(C)c(C)c1[C@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587759384 SVYGGTWSVCICFW-MCMMXHMISA-N 428.349 4.765 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1cnn(C(C)C)c(=O)c1Cl 587865351 WCMYVNDJNFIGOO-UHFFFAOYSA-N 426.826 4.748 0 1 IJAF C=CC(=O)Nc1cccc(OCc2nnc(S[C@@H]3C=CCCC3)n2-c2cccnc2)c1 621478558 YWSRRMXKYPSOIL-HXUWFJFHSA-N 433.537 4.567 0 1 IJAF COc1cc2c(cc1OC)[C@](C[C@@H]1CCC[C@H]1C(=O)O)(c1cccc(F)c1)N(C)[C@@H](C)C2 962557579 AGJZQHNSCFVFQQ-BXZXBRTCSA-N 441.543 4.854 0 1 IJAF Cc1c([C@]2(C)c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)nnn1-c1ccccc1 962639484 QNRGSIKGUYIEEC-LSYYVWMOSA-N 435.575 4.586 0 1 IJAF Cc1cc(Br)c(F)c([C@@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c1 962669625 PYGBFTVALYLHCN-SIKLNZKXSA-N 443.316 4.633 0 1 IJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@H]2c1nc(Cl)ccc1F 963842695 ZWJUZKHNDCFBSN-JLTOFOAXSA-N 434.895 4.908 0 1 IJAF CN(C(=O)c1cn(Cc2ccc(-c3cnn(C)c3)cc2)c2cccnc12)C1CCCCC1 1857769021 UAHAABMQRFLOLB-UHFFFAOYSA-N 427.552 4.890 0 1 IJAF C[C@@H](Oc1cncc(-c2cnc(N3CCOCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl 1857770426 YEVHDHRIVIVFKY-CYBMUJFWSA-N 449.313 4.961 0 1 IJAF COc1ccc(C(=O)O[C@@H]2CCC(C)=CC[C@]3(C)[C@H](OC(C)=O)C[C@@](O)(C(C)C)[C@@H]23)cc1 2356331862 SPYODEGYWFSTDZ-PNZHNUMHSA-N 444.568 4.696 0 1 IJAF O=C(NCc1ccccc1)[C@H](C1CC1)n1c(=O)c(-c2cc3ccccc3[nH]2)nc2ccccc21 95566758 MQEIHMWHMRXADQ-SANMLTNESA-N 448.526 4.812 0 3 IJAF CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCCCN3CCC(C)CC3)cc21 3061139 DCZRFLQTUISHKB-UHFFFAOYSA-N 437.609 4.670 0 1 IJAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCc2ccccc2N)c1 4080293 HHFUWLWDMRKMIL-VWNXMTODSA-N 449.938 4.729 0 1 IJAF CCCCCCC1=NO[C@H](c2ccc(F)cc2Cl)[C@H]1C(=O)NCCN(CC)CC 4213543 MYSJKUUNTATQGH-LEWJYISDSA-N 425.976 4.951 0 1 IJAF C[C@]12C=CC(=O)N[C@H]1CC[C@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)N3CCCc4ccccc43)CC[C@@H]12 26955195 RRUPVLIBPJJDSA-UDNVNBOASA-N 432.608 4.879 0 1 IJAF CC[C@@]12C=C(CN3C(=O)c4ccccc4C3=O)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42 34651974 CQJLVFWZQPGYMB-NAKRPHOHSA-N 437.543 4.881 0 1 IJAF CCCc1nc(-c2ccccc2)c(CNCCN2CCN(c3cccc(Cl)c3)CC2)o1 53294936 WCNBFWWJRUYDFG-UHFFFAOYSA-N 439.003 4.859 0 1 IJAF Cc1cnc(N)nc1-c1cc(C(=O)NCc2ccc(F)c(Cl)c2)n(Cc2ccccc2)c1 71788621 BXCJNFIAZGYPKW-UHFFFAOYSA-N 449.917 4.607 0 1 IJAF CC(=O)N(C1=NN(C(C)=O)[C@H](c2cc3cccc(C)c3nc2Cl)S1)C1CCCC1 72107379 PGXSZMLRGZZGFE-FQEVSTJZSA-N 430.961 4.853 0 1 IJAF COc1cc(-c2nc(NCC3CC3)ncc2-c2nc(C)c(C)s2)cc(OC)c1OC 82166861 RTQNDJOSCULXGW-UHFFFAOYSA-N 426.542 4.732 0 1 IJAF CCOc1ccc2cc(-c3nn(CCC4CCN(CC)CC4)c4ncnc(N)c34)ccc2c1 84690686 ZOBZQGWSDZUUFD-UHFFFAOYSA-N 444.583 4.749 0 1 IJAF C[C@@H](c1ccc(-c2ccc(=O)[nH]c2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O 96178575 WJULDYZURIKYHG-AFMDSPMNSA-N 432.520 4.613 0 1 IJAF COc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1Nc1nccc(-c2cccnc2)n1 96907229 FHNUXDVNWUXRRJ-UHFFFAOYSA-N 439.475 4.746 0 1 IJAF COC(=O)Nc1csc2c(c1=O)[C@H](/C=C/CC/C(C)=C\C(=O)O)[C@@H]1[C@@H](C)CC[C@H]1C2 138205840 YGEMPDIMQSTDKH-IGRLUJIYSA-N 431.554 4.956 0 1 IJAF Cc1ccc(NC(=O)N2CCC[C@@H]2CO)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 144686503 CQYLIOOJNGSRHH-JOCHJYFZSA-N 444.535 4.547 0 1 IJAF CCC(=O)O[C@H]1CC/C(C)=C\[C@H]2OC(=O)C(C)=C2C[C@H]2C(C)=CC[C@H](OC(C)=O)[C@]12C 197428650 NAKVJBOANQPPSJ-NXEBYMEMSA-N 430.541 4.585 0 1 IJAF Cc1cc(N(C)C)c2c(n1)N(c1ccc(C(C)C)cc1Br)CC(=O)N2CCF 473169968 OYZLFIMAAMUTKT-UHFFFAOYSA-N 449.368 4.796 0 1 IJAF O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2[nH]c(-c3ccc(CO)cc3)nc2c1 586895573 NKDFWZFIZWCIDK-UHFFFAOYSA-N 447.438 4.542 0 1 IJAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2ncc(Cl)c(Cl)c2[nH]1 587001308 XNOITCOQHBCXEF-UHFFFAOYSA-N 427.041 4.506 0 1 IJAF C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2cc(I)cnc2[nH]1 587070868 XYMBQKWBJYDYLV-VIFPVBQESA-N 425.657 4.592 0 1 IJAF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2cccc(OC(F)(F)F)c2[nH]1 587113999 SZZQRACTZASXJG-QGZVFWFLSA-N 431.336 4.880 0 1 IJAF Cc1cccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c12 587172994 PGHQAOADVUWAAV-MRXNPFEDSA-N 445.542 4.645 0 1 IJAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(Cl)cnc(Cl)c3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587238077 APDSQSHXOGWJGF-SAUNLDPVSA-N 441.359 4.820 0 1 IJAF C[C@]1(CC(=O)Nc2cccnc2Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587327402 GAVJALBEAOFXDT-NFBKMPQASA-N 440.858 4.726 0 1 IJAF COc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1NC(C)=O 587339719 UQWFPWAOWQOXIX-ILBGXUMGSA-N 435.451 4.773 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](c1ccc(OC)cc1)([C@@H](O)c1ccc(OC)cc1)CC2=O 587483125 VGGKZKZWCHUABS-SVBPBHIXSA-N 448.515 4.956 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]c2ccnc(C(F)(F)F)c12 587553131 DVNUTERIXHVCQV-FXAWDEMLSA-N 426.350 4.990 0 1 IJAF O=C(COc1ccc(F)cc1Cl)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658109 GGASAVSZVPCLBX-UHFFFAOYSA-N 426.806 4.714 0 1 IJAF COCCn1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(OC)ccc21 587756786 MDRZRRALIKILGV-MCMMXHMISA-N 447.348 4.822 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cn(CCC(=O)O)c3ccccc23)N1 587759735 VGRCWFOGIZKTGB-WHEQGISXSA-N 445.332 4.815 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2ccco2)(c2ccccn2)N1 587769379 FZHNWIGNJVFKJV-LRTDBIEQSA-N 429.289 4.627 0 1 IJAF Cc1cc(C)nc(SC[C@@]2(C3CC3)N[C@H](C)Cc3cc(Br)c(F)cc32)n1 587848764 XSRVRLRMBOCRES-XCLFUZPHSA-N 436.394 4.927 0 1 IJAF COC(=O)c1sc2ncc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cc2c1C 587860040 ZLRMCYHYVBOZGZ-XLFHBGCDSA-N 449.345 4.917 0 1 IJAF Cn1cc([C@]2(c3ccccc3F)c3cccc(F)c3CCN2[C@H]2CCSC2)cc1C=O 962704374 KTKZUPXSAAQQAS-AVRWGWEMSA-N 438.543 4.771 0 1 IJAF CCOC(=O)c1nn(C)c2c1C(C)(C)CC[C@]21c2ccsc2CCN1Cc1ccco1 962706220 LQBVBXYADDXZKJ-DEOSSOPVSA-N 439.581 4.625 0 1 IJAF CCC[C@@]1(CC(=O)C2CC2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963412553 DJMBHPYPAKIXPA-WXVAWEFUSA-N 444.531 4.684 0 1 IJAF COc1ccc(-n2nnc(-c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3)n2)cc1 1857646265 FYKKBNUYZMXRPB-UHFFFAOYSA-N 439.397 4.609 0 1 IJAF CCc1nc2c(C)cc(C)nn2c1Cc1ccc(/C=C/CN2CCN(C(C)C)CC2)cc1 1857761831 WKMOBAVFRIULDB-BQYQJAHWSA-N 431.628 4.539 0 1 IJAF CC(C)[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@@H]2[C@@]13CC[C@]1(O)[C@@]4(C)CC[C@H](O)C[C@]4(O)C=C[C@@]21OC3 2356623415 HNJRIGGSDAVDIK-SWGHAXTMSA-N 444.656 4.629 0 1 IJAF O=C(NCc1cccc(OC(F)(F)F)c1)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccoc1 767508 XOJAZGOOGCHKQZ-AZUAARDMSA-N 430.382 4.586 0 1 IJAF CN1Cc2ccccc2[C@@H](c2ccccc2)N=C1CCc1ccccc1NS(C)(=O)=O 26569624 UDZPTQPXFHAOAZ-RUZDIDTESA-N 433.577 4.624 0 1 IJAF CC(C)(C)c1ccc(Oc2cccc([C@@H]3SCC(=O)N3[C@@H](CCCN)C(=O)O)c2)cc1 27765593 MNVWQMPWGSHTHZ-UNMCSNQZSA-N 442.581 4.543 0 1 IJAF CCN(CC)CC(=O)O[C@H]1CC2(N(C)C)C[C@H](c3ccccc3)C1[C@@H](c1ccccc1)C2 28863249 UEUBYTWMTBOKMC-DUUZSFGBSA-N 434.624 4.922 0 1 IJAF Cn1ncc(NCc2ccncc2)c1C(=O)Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1 28889961 CXDIVNNNEZJXQW-UHFFFAOYSA-N 443.351 4.717 0 1 IJAF CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2Cc2ccccn2)cc1 40893483 DAGWUGPURSGWDT-UHFFFAOYSA-N 442.563 4.951 0 1 IJAF Cc1c(C(=O)NCCCCCO)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C 66259436 RRKHFMZRDDPEFW-UHFFFAOYSA-N 449.382 4.787 0 1 IJAF COCc1cc(-c2nc(-c3cccc(OCC(=O)O)c3)no2)ccc1-c1ccccc1C 139710771 GWRVDONABPBFQU-UHFFFAOYSA-N 430.460 4.989 0 1 IJAF COc1cc(C(=O)Nc2cccc3cccnc23)ccc1-n1c(O)c2c(c1O)[C@H]1C=C[C@@H]2C1 169721997 QPNRCHGMNOSVTL-IYBDPMFKSA-N 439.471 4.838 0 1 IJAF CC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)N1CC[C@@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C 201110612 JEQUVTMWNUKIOX-KCPMXOJXSA-N 442.600 4.623 0 1 IJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nc1-c1ccc(F)c(Cl)c1 261174812 UOXJUUNZMGWWIL-IBGZPJMESA-N 442.874 4.804 0 1 IJAF CCCCC[C@H](O)C1=CC(=C(Br)Br)N(c2ccccc2)C1=O 473158410 WRKUGBVPDBUBET-HNNXBMFYSA-N 429.152 4.860 0 1 IJAF COc1ccc(C(=O)c2ccccc2-c2nc3c(F)cnc(Br)c3[nH]2)cc1F 587145509 ZRUMZVOFYDYLOT-UHFFFAOYSA-N 444.235 4.905 0 1 IJAF O=C(Nc1ccc(F)cc1)N1CCC[C@@H]1c1nc2c(Cl)c(Br)cnc2[nH]1 587166522 DIAIQUBFNDDYER-GFCCVEGCSA-N 438.688 4.882 0 1 IJAF O=S(=O)(Nc1ccccc1-c1nc2cc(Cl)nc(Cl)c2[nH]1)c1ccc(F)cc1 587171445 OIKZQDMWLIUDLW-UHFFFAOYSA-N 437.283 4.872 0 1 IJAF Cc1nc2[nH]c(/C=C/c3cccc(I)c3)nc2cc1Br 587183192 BOUKCVVIOBWZKR-AATRIKPKSA-N 440.082 4.804 0 1 IJAF NS(=O)(=O)c1ccc(Oc2ccccc2[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587531687 KWZAFESYGOZNFY-DEOSSOPVSA-N 449.528 4.712 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(Cl)ncnc1N1CCCCC1 587554878 YDDBQSNWWKINCH-DYESRHJHSA-N 437.883 4.529 0 1 IJAF CCOC(=O)C[C@]1(c2ccccc2OCC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587593969 GFBRKOFFAWSJFU-JYFHCDHNSA-N 448.471 4.601 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C2(CC2)C1 587598172 WTRSEPOUFYLXOT-DFBJGRDBSA-N 437.492 4.514 0 1 IJAF O=C(O)c1ccccc1[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587608329 LBUVGPVYCWYRCK-WNCULLNHSA-N 438.435 4.996 0 1 IJAF O=C(O)[C@@H]1CC=CC[C@@H]1[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587611399 SUHLCAIHNPFOMZ-PSXNISQTSA-N 442.467 4.916 0 1 IJAF O=C(c1ccc(COc2ccc(Cl)cc2)cc1)n1ncc2ccc(Cl)cc2c1=O 587651165 DTYZUDTYXRUHNS-UHFFFAOYSA-N 425.271 4.971 0 1 IJAF Cc1nc(O)c(Br)cc1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587676478 DTBQHYCMXSYTIM-RBHXEPJQSA-N 444.142 4.557 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccnc(NC(=O)OC(C)(C)C)c2)N1 587744329 RTJFAAJOWBWBAC-BBATYDOGSA-N 436.325 4.954 0 1 IJAF COCCn1cc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587755974 IXIWZICVEKACIR-PEBXRYMYSA-N 431.349 4.987 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccn2-c2ccc3c(c2)OCO3)N1 587756213 RLOPPHDPVXOVMS-QKVFXAPYSA-N 429.289 4.731 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@]2(C)CCN(C(=O)OC(C)(C)C)C2)N1 587761366 PKAXXUGMJWNKJL-GIJMVEMTSA-N 427.358 4.811 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@@]23CCN(C(=O)OC(C)(C)C)C3)N1 587773151 JKNVRUPWPPBKOO-UBWHGVKJSA-N 439.369 4.739 0 1 IJAF COC(=O)c1ccc2[nH]cc([C@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)c2c1 587801277 FMOSKZXNVDBBJZ-WIUDPPPLSA-N 431.305 4.654 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cnn(-c2ccccc2)c1N 587860279 PUZLIUSELKIAJU-UHFFFAOYSA-N 442.306 4.712 0 1 IJAF COc1ccc(Cc2nc3c(Br)ccc(Br)c3[nH]2)cc1OC 587927704 SUCBEKBNQXSIRX-UHFFFAOYSA-N 426.108 4.696 0 1 IJAF COc1ccc2c(c1)[C@@](c1ccc(N)cc1)(c1ccc3c(c1)OCCO3)N(C(C)C)CC2 962094096 VXURAYAMBYJGRL-HHHXNRCGSA-N 430.548 4.607 0 1 IJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OCC(=O)Nc3nccs3)cc2)N1 962956738 SJDZAFDXAAAEMS-KSFYIVLOSA-N 432.549 4.656 0 1 IJAF Cc1ccnc2c1CCN[C@]2(c1cccc(CN2CC=CC2)c1)c1ccc(Cl)c(F)c1 963090027 RXHHXUHOEADSBV-AREMUKBSSA-N 433.958 4.992 0 1 IJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2c1nc2cnccc2s1 963903941 LJUVUMGQQJFCRP-QRWLVFNGSA-N 439.537 4.726 0 1 IJAF Cc1ccccc1Sc1nn(-c2ccc(C(=O)O)cc2)c2ccc(C(=O)N(C)C)cc12 1772576043 RCAUWTURWYLQGE-UHFFFAOYSA-N 431.517 4.885 0 1 IJAF C[C@@H]1[C@H](O)C(=O)C[C@@H]2[C@@H]1CC[C@H]1[C@]3(C)CC[C@@]4(C)CC(=O)[C@@H](CO)C[C@H]4[C@@]3(C)CC[C@]21C 2356330279 QFRHXAPFXABQIB-OCCTXXPUSA-N 444.656 4.799 0 1 IJAF Cc1cccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NCc2ccco2)c2ccncc2)c1 1376694 PLUQJNUUEFLTPX-XMMPIXPASA-N 445.544 4.678 0 3 IJAF Cc1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCCc4ccccc43)ccc2F)c1 3031183 MATQHWZQUACECA-UHFFFAOYSA-N 438.524 4.836 0 1 IJAF CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NCc1ccccc1N 4081221 JCZOMKJNAGJKSV-DNQXCXABSA-N 439.556 4.616 0 1 IJAF O=C(NCCOc1ccccc1)[C@H]1C(c2ccccc2)=NO[C@@H]1c1c(F)cccc1Cl 4296138 HTHWYPPKAVRBKG-JTHBVZDNSA-N 438.886 4.766 0 1 IJAF CSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(C(F)(F)F)[nH]c(=O)c12 13585152 BBANRVKRDHOZAQ-UHFFFAOYSA-N 429.638 4.810 0 1 IJAF COc1ccc(-c2nc(CNC(=O)c3cccnc3)sc2-c2ccc(OC)cc2)cc1 13735816 MGRLKUKNRDMKJB-UHFFFAOYSA-N 431.517 4.819 0 1 IJAF O=P(O)(O)[C@@H](CCCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)S(=O)(=O)O 13746388 CQQJCWDSAVORTK-JOCHJYFZSA-N 446.461 4.735 0 1 IJAF O=C(CCN1CCN(c2ccc(F)cc2)CC1)NC1c2ccccc2C=Cc2ccccc21 13820594 XXDSBQQTHZPHLT-UHFFFAOYSA-N 441.550 4.727 0 1 IJAF CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccccc3C(F)(F)F)CC2)cc1 29045168 TYRFFCXDCSRBCY-UHFFFAOYSA-N 426.504 4.514 0 1 IJAF COCCN1CCN(Cc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)CC1 45201131 XGXDTNWRNKGCNQ-UHFFFAOYSA-N 426.564 4.661 0 1 IJAF CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@H]2CCCCN2)cc1 45496647 JOXLFIXMIHXCKT-JOCHJYFZSA-N 448.611 4.650 0 1 IJAF C[C@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)O 49051802 AHXGZLJBINZPQZ-NQZBTDCJSA-N 447.965 4.604 0 1 IJAF CCc1ccc(CC[C@@H]2c3c(C)nn(CC)c3CCN2[C@@H](C(=O)NC)c2ccccc2)cc1 49089264 PPAKYKQRBNRNGC-SHQCIBLASA-N 444.623 4.793 0 1 IJAF C[C@H](CN(C(=O)C1CCCCC1)c1ccccn1)N1CCN(c2cccc3[nH]ccc23)CC1 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440.459 4.723 0 1 IJAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2ccccc2Oc2cccnc2)N1 962709721 RFRSKEKCCUTHFI-ICSRJNTNSA-N 432.373 4.720 0 1 IJAF CCOC(=O)[C@]1(c2ccc(Br)cc2F)N[C@@H](CC)Cc2c1[nH]c1ccccc21 962958541 QCJNGSNSRRDAPV-RCDICMHDSA-N 445.332 4.801 0 1 IJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(C)CSCc1ccccc1 963137592 FQRFPOFCMGCFHR-KKSFZXQISA-N 434.583 4.538 0 1 IJAF CC(C)(C)OC(=O)N1[C@H](C2(Br)CCCCC2)c2scnc2C[C@@H]1C(=O)O 963149719 QKWUSESHVGZMOB-OCCSQVGLSA-N 445.379 4.528 0 1 IJAF CCCn1nc(C)c(Cl)c1[C@@H]1N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963189934 XOKOXAKRTPGLKQ-IAQYHMDHSA-N 436.261 4.615 0 1 IJAF FC(F)(F)Cn1cc([C@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cn1 963819590 YAJDWSYRFVJSQG-OAQYLSRUSA-N 426.442 4.741 0 1 IJAF CC(=O)O[C@H]1C[C@]2(CC(=O)O[C@@H]2/C=C(\C)CCC=C(C)C)C(=O)C[C@H]1Nc1ccccc1 1857612602 KBZSLDWYBZKSDT-VFPVPTSJSA-N 439.552 4.756 0 1 IJAF COc1cc(N[C@H](C)CCCNC(=O)/C=C/c2ccc(OC)c(OC)c2)c2ncccc2c1 1857635253 NLOKUNSNFLHGOB-NCUBBLFSSA-N 449.551 4.671 0 1 IJAF CC(C)[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@@]2(O)[C@@H]3C(=O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C 2356324201 HYGBHWPLEUKJIK-MDNZHUSPSA-N 446.672 4.899 0 1 IJAF Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC[C@@H]2SC(=O)NC2=O)cc1 29322824 UBARMQCNVYLALU-NRFANRHFSA-N 436.533 4.946 0 1 IJAF CCCc1c(OCCCOc2cc(O)c(OC)cc2CC)ccc2c1O[C@H](C(=O)O)CC2 29405153 PSTYZGXBVHSCTQ-NRFANRHFSA-N 444.524 4.542 0 1 IJAF CC(C)(Oc1ccc(F)cc1)[C@@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242631 GIBSMNWSGDDKDB-BIQUQMBWSA-N 429.488 4.920 0 1 IJAF O=C(c1nc([C@@H](O)c2cccnc2)c[nH]1)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 40568410 GKUZGMAUIWPOAM-QHCPKHFHSA-N 442.906 4.774 0 1 IJAF CCOC(=O)C[C@@H]1C(C(=O)OCC)=C(N)Oc2ccc(-c3ccc(C(C)(C)C)cc3)cc21 43019231 FXFDFXUERWQEQH-FQEVSTJZSA-N 437.536 4.814 0 1 IJAF COc1cccc([C@@H](O)CNc2ccnc(Nc3cccc(-c4csc(C)n4)c3)n2)c1 45229097 ZIZIJGNXLBSXIY-NRFANRHFSA-N 433.537 4.806 0 1 IJAF O=C(Cn1c(=O)sc2cc(C(=O)c3ccccc3F)ccc21)Nc1ccc(Cl)cc1 103292387 LUOQTSBNJDAIHN-UHFFFAOYSA-N 440.883 4.725 0 1 IJAF 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COc1cccc(-c2cc(O)n(C[C@H](c3cccc(Br)c3)N(C)C)c2O)c1 587939041 HDRVBUKKUYPHMY-LJQANCHMSA-N 431.330 4.640 0 1 IJAF O=C(N1CCC([C@]2(c3ccc(F)cc3)NCCc3cc(Cl)ccc32)CC1)C(F)(F)F 963390363 IDZSQYZOKXGLAG-NRFANRHFSA-N 440.868 4.669 0 1 IJAF CCN(C(=O)CCn1c(-c2ccc(-n3ccnn3)cc2)nc2ccccc21)C1CCCCC1 1857597151 GMSVEIGLWMYFKW-UHFFFAOYSA-N 442.567 4.855 0 1 IJAF CCOc1ccccc1-c1onc(-c2ccc(F)cc2)c1C(=O)N[C@@H](CO)[C@@H](C)CC 773471 AXEJRUMAUJIULZ-KXBFYZLASA-N 426.488 4.683 0 1 IJAF COc1ccc(-c2onc(-c3ccccc3F)c2C(=O)NC2CCCC2)c(OC)c1OC 774942 JFCJLVBPBXEICU-UHFFFAOYSA-N 440.471 4.846 0 1 IJAF COc1cccc(-n2c(CCc3c[nH]c4ccc(OC)cc34)nc3ccccc3c2=O)c1 13821527 ZVGFIZPLIQZVHM-UHFFFAOYSA-N 425.488 4.669 0 1 IJAF c1ccc(CCCN2CCN(CCCN(Cc3ccccc3)c3ccccn3)CC2)cc1 22925702 DYQUSDHMMXTDDC-UHFFFAOYSA-N 428.624 4.729 0 1 IJAF COc1cc(OC)cc(Oc2ccccc2-c2n[nH]c(Nc3ccc4c(c3)OCCO4)n2)c1 28564134 ASUSUBIKIVKZQG-UHFFFAOYSA-N 446.463 4.796 0 1 IJAF Cn1ccc2cc(C(=O)N3CCc4c(cnn4-c4ccccc4Cl)C3)c(Cl)cc21 28708566 MTRRXHCNCOLGNN-UHFFFAOYSA-N 425.319 4.869 0 1 IJAF CCOCC1(COCC)N[C@@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21 84687819 JGAPWJRMEQDHGG-JOCHJYFZSA-N 430.552 4.713 0 1 IJAF CCc1cc(=O)c2ccc(OC(C)C)c(COC[C@@]34CC[C@](C)(C(=O)O3)C4(C)C)c2o1 101996348 VMYAIKZBTUSQMW-JWQCQUIFSA-N 428.525 4.781 0 1 IJAF CCS(=O)(=O)N(C[C@H]1CCCN1C(=O)OC(C)(C)C)c1sc2ccccc2c1C 115230214 YBCDYNQLDJNEOL-MRXNPFEDSA-N 438.615 4.765 0 1 IJAF Cc1ccc(Oc2cccc3c2[C@@H]2CCCN(C(=O)c4ccc5[nH]cnc5c4)[C@H]2CC3)nn1 117627300 YVOIINCBUXLHAW-KNQAVFIVSA-N 439.519 4.788 0 1 IJAF O=C(Nc1cccc(Nc2nc(-c3ccc4c(c3)OCO4)c3cc[nH]c3n2)c1)N1CCCC1 299836833 HZTKMQIIEFMSKW-UHFFFAOYSA-N 442.479 4.725 0 1 IJAF Fc1ccc(CC2=C3c4cc5c(cc4CCN3Cc3c2ccc2c3OCO2)OCO5)c(F)c1 473243858 CERXBAQCQWXVAF-UHFFFAOYSA-N 447.437 4.905 0 1 IJAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3c(Cl)cc(C(F)(F)F)cc3[nH]2)cc1 586937489 FMTBAUDEOHWASC-JTQLQIEISA-N 431.867 4.979 0 1 IJAF Cc1ccc(-n2cnnc2SCc2nc3cc(Br)ncc3[nH]2)cc1Cl 586966487 OHKBAKMAZQTAIT-UHFFFAOYSA-N 435.738 4.555 0 1 IJAF COc1cc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c2cc1OC 587026480 LEOFRFXDOYTLJH-SNRMKQJTSA-N 425.554 4.717 0 1 IJAF CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@@]1(C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587333297 CFGUJSNTSHSFGX-VNNIKUAHSA-N 439.483 4.801 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(CCCn3c(O)nc4cccc2c43)[C@@H]1c1ccc(F)cc1 587344076 FNOUGWIBLXCRTD-PXDATVDWSA-N 430.435 4.635 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1cccc(OCc4cc(C=O)ccc4OC)c1)[C@@H](C2)C3=O 587442677 KNISMPHGJYZZLI-HFZDXXHNSA-N 430.456 4.584 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1ccc(-c3ccccc3)cc12 587597882 WQTPJRUPQBMBAF-WNCULLNHSA-N 435.435 4.868 0 1 IJAF CCOc1ccc([C@@]2(/C=C/N(C)C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587744121 YXIHELXSRQODNT-DIYDQPSVSA-N 433.365 4.840 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)c2ccccn2)(c2ccco2)N1 587773241 PVZUEBULKFDMCI-ZSEKCTLFSA-N 429.289 4.627 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cc(-c2ccco2)nc2onc(C)c12 587870986 WMMKWURDNQVRSP-UHFFFAOYSA-N 432.411 4.881 0 1 IJAF Cc1nn(-c2ccc(Cl)cc2)cc1[C@H]1c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962676056 XJYRDEFJLPSECQ-RDGATRHJSA-N 446.938 4.570 0 1 IJAF COc1cc([C@@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)ccc1OC(=O)C1CC1 962719382 YUHUGJCWRBRGCV-GAJHUEQPSA-N 427.541 4.603 0 1 IJAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2sccc2Br)N1 963196184 RYRLXLXFCRIERH-SKDRFNHKSA-N 440.668 4.871 0 1 IJAF O=c1c2c3c(sc2ncn1Cc1cccc2ccccc12)C[C@H](NCc1ccco1)CC3 1772570505 MKXSGAHCHRWYAK-LJQANCHMSA-N 441.556 4.900 0 1 IJAF COc1ccc(-n2ncc3c(C(=O)NCc4cccc(C(F)(F)F)c4)cccc32)cc1 1857588234 MIRBOYWEMNVTEG-UHFFFAOYSA-N 425.410 4.983 0 1 IJAF Cn1c(C(=O)N2CCC[C@H](C(=O)NCCCSC3CCCCC3)C2)cc2sccc21 3959074 YAQLJXYAOXJXGI-KRWDZBQOSA-N 447.670 4.664 0 3 IJAF CN(CCc1ccccc1)C(=O)Cc1ccc(OCc2ccccc2)c(/C=C/C(=O)O)c1 3806454 OJCXKYYTVACLIO-FYWRMAATSA-N 429.516 4.607 0 1 IJAF O=C(Cc1ccccc1)Nc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1 28340568 KECSKKUCUAYKBZ-UHFFFAOYSA-N 438.512 4.870 0 1 IJAF CCCCCNC(=O)C[C@]1(C)[C@@H](OC(C)=O)CC[C@@H]1[C@@H]1CCc2cc(OC)ccc2C1 28369101 MPTDUUYLRVUCQH-BGGLGKGRSA-N 429.601 4.845 0 1 IJAF COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c(-c3ccc(OC)nc3)oc2c1 35971614 ZHJUOQLTCPXPAS-UHFFFAOYSA-N 449.459 4.769 0 1 IJAF CN1CCC[C@@H]1CCn1c(CC(C)(C)C)nc2c(NCCCc3ccccc3)ncnc21 82180092 BBJHYZYWLNQBAM-OAQYLSRUSA-N 434.632 4.944 0 1 IJAF CCn1cc([C@@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)Nc2cc(C)ccn2)c(C)n1 101882266 ZMGHFVZSKNAOLA-QFIPXVFZSA-N 433.556 4.998 0 1 IJAF C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)C[C@H](O)[C@@H]3CO)CCC[C@@]21C 102194718 KKAALNBFVRKMCT-BEGWSANGSA-N 434.661 4.757 0 1 IJAF COc1ccc(C(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@@H]4[C@H](OC(=O)[C@@H]4C)[C@@H]2[C@@H]3C)cc1 169361075 FSLWIQWUZSYLBI-CSYRNMSISA-N 440.565 4.658 0 1 IJAF O=C(N[C@H]1CCCCN(Cc2ccccc2F)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 199800968 FYLUBFBVJQGPMC-NRFANRHFSA-N 443.526 4.549 0 1 IJAF O=C(CCC[C@H]1CC(=O)c2cc(Cl)cc(Br)c2O1)NCc1ccccc1 299837448 OMHARCDOZXUQFS-HNNXBMFYSA-N 436.733 4.923 0 1 IJAF CC(C)(C)c1cccc2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c12 586950265 CLHUJGMOFCFBLP-UHFFFAOYSA-N 426.586 4.793 0 1 IJAF CC(C)(C)OC(=O)Nc1nc(Cc2nc3cc(Br)c(F)cc3[nH]2)cs1 587019477 OPIQQEXDXPHECB-UHFFFAOYSA-N 427.299 4.859 0 1 IJAF COC(=O)c1ccc(Oc2ccc3nc(C4(C(=O)OC(C)C)CC(F)(F)C4)[nH]c3c2)cc1 587131625 QMMCNSJSOQZDKR-UHFFFAOYSA-N 444.434 4.760 0 1 IJAF N[C@H](Cc1nc2cc(Br)c(F)cc2[nH]1)c1ccc(Br)cc1F 587142925 RCYVABCDUIOMNY-GFCCVEGCSA-N 431.078 4.609 0 1 IJAF CCNC(=O)c1ccc(-c2ccc(Cc3nc4ccc(C(=O)OCC)cc4[nH]3)cc2)cc1F 587147418 LWBFMFUHWUHUJI-UHFFFAOYSA-N 445.494 4.886 0 1 IJAF CN(CCC[C@@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)N=O 587338371 PSACOTJXQLTWJJ-VWNXMTODSA-N 435.455 4.574 0 1 IJAF C[C@@]1(c2cc(N3CCCC3)ccc2N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587345988 QVWXHYVDFFXHQB-RSXGOPAZSA-N 432.495 4.988 0 1 IJAF CCCc1c(O)ccc2c1O[C@](C)(c1c[nH]c3ccc(Br)cc3c1=N)CC2=O 587461738 YHLBYOFRPKSJSK-QFIPXVFZSA-N 441.325 4.949 0 1 IJAF C[C@]1(c2ccc(SCC(=O)O)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587568890 OWYYZHYAABICQM-NFBKMPQASA-N 440.448 4.585 0 1 IJAF O=C(O)c1cccc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587606364 DVWMSOZGPJFHDD-KCWPFWIISA-N 438.435 4.996 0 1 IJAF CS(=O)(=O)c1ccc2[nH]c(C(F)(F)F)c(C(=O)c3ccccc3C(F)(F)F)c2c1 587650575 ZTASHWOMMVUQHR-UHFFFAOYSA-N 435.345 4.840 0 1 IJAF Cc1cc(C)c(OCC(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c(C)c1 587655583 AEEDSVRRNKTAHC-UHFFFAOYSA-N 434.442 4.986 0 1 IJAF CCOc1ccc(-c2nn(-c3nccnc3C3CCC3)c(=O)c3ccccc23)cc1OCC 587669769 ONCRRYMXHQDNEZ-UHFFFAOYSA-N 442.519 4.908 0 1 IJAF C[C@@H](C(=O)O)n1cc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587760127 XJLIEPYVBBZNEO-GPAUDHNESA-N 445.332 4.986 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1c(Br)ccc(OC)c1C 587869803 SBFOUFZYMMRQFK-UHFFFAOYSA-N 433.277 4.856 0 1 IJAF CC[C@@H]1Cc2ccccc2[C@]12c1cc(C(C)=O)ccc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 962623098 KPYCEGBPGWYLPW-CGHRXAFASA-N 449.547 4.962 0 1 IJAF O=C(C[C@@]1(c2ccccc2)c2cccc(F)c2CCN1[C@H]1CCSC1)Nc1cccnc1 962717938 RDWANKLHMCTFQR-HFZDXXHNSA-N 447.579 4.857 0 1 IJAF CN(C)C(=S)Oc1cc(Br)ccc1[C@H]1c2ccc(F)cc2C[C@@H]2CCCN21 963103631 LHPKKGMXAPYIOX-OXJNMPFZSA-N 449.389 4.923 0 1 IJAF CC1=C2c3c(C)ccc4ccc(C)c(c34)[C@]2(O)[C@@H](C)[C@]12NCCc1c(C(=O)O)cccc12 963128951 BXPPIBKCIPWGBU-QDEHALECSA-N 425.528 4.820 0 1 IJAF CCCn1c([C@@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)nc2ccccc21 963198975 VGIFNIVEDLMMDI-SJLPKXTDSA-N 437.849 4.807 0 1 IJAF COc1ccc(Cl)c2c1CCN[C@@]2(c1ccc(C)cc1)c1cnn(-c2ccccc2)c1N 963259146 RQSDKIICIKXDGT-SANMLTNESA-N 444.966 4.863 0 1 IJAF COc1ccc2c(c1)[C@@](C)(c1c(Br)cnn1C)N(Cc1ccc(F)cc1)CC2 963299963 BWZARVBJZZKDJJ-QFIPXVFZSA-N 444.348 4.652 0 1 IJAF COc1ccc(F)cc1[C@H]1C[C@H]1CN(C)CCCSc1nnc(-c2ccccc2)n1C 1857576657 UQKLFSKKULYASF-ICSRJNTNSA-N 440.588 4.848 0 1 IJAF COc1ccc(CN2C(=O)[C@H]3C[C@@H](CN3Cc3ccccc3Cl)Oc3ccccc32)cc1 2356527463 ASYJZBOQGYTERU-XUZZJYLKSA-N 448.950 4.917 0 1 IJAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@H]1[C@H]2C 2356746811 RQNNMTDEYONKMC-IYQNBWPGSA-N 430.629 4.973 0 1 IJAF O=C1CN(C(=O)c2ccc(Br)o2)[C@H](c2ccc(F)cc2)c2cc(F)ccc2N1 2456420 JRIXCSHWKOHALE-LJQANCHMSA-N 447.235 4.504 0 3 IJAF O=C(O)c1ccc2c(c1)/C(=C/CN1CCN(c3ccc(F)cc3)CC1)c1ccccc1CO2 3795069 XKLBNNRVWVIUAH-BHGWPJFGSA-N 444.506 4.670 0 1 IJAF O=C(CN1C(=O)CN=C(c2ccccc2)c2ccccc21)Nc1ccccc1C(F)(F)F 20211980 PRHLOSXUAVQZHN-UHFFFAOYSA-N 437.421 4.528 0 1 IJAF CCCCc1nc(CCC)n(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c1C(=O)O 27741222 XXYQQFCRTIILPH-UHFFFAOYSA-N 444.539 4.772 0 1 IJAF COc1ccccc1N1CCN(CCCOc2ccc(-c3cn4ccccc4n3)cc2)CC1 28711415 LNFJZMYMJHIQPZ-UHFFFAOYSA-N 442.563 4.601 0 1 IJAF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)[C@H](O)C[C@@H](O)C(C)(C)O 33820689 QGISRJAACUKIGH-AYSWPKDTSA-N 432.645 4.676 0 1 IJAF CC(C)Nc1c(F)cc2c(=O)c(C(=O)O)cn(Cc3ccc(C(F)(F)F)cc3)c2c1F 71330074 FNVJEDJLOPVXQW-UHFFFAOYSA-N 440.368 4.865 0 1 IJAF CC(C)C[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)Nc3ccccc3)nc2)cc1)C(=O)O 72124779 YSBDVLPUESUTGV-NRFANRHFSA-N 446.507 4.622 0 1 IJAF O=C(NC1CCC(F)(F)CC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 72142790 HWSXWJHFTYMARD-UHFFFAOYSA-N 441.482 4.752 0 1 IJAF CN(CCNC[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCC1 72180615 BEENWVQZLLUHPI-QGZVFWFLSA-N 449.439 4.770 0 1 IJAF CCN(CC)CCCNc1nc(NCc2ccc(C)cc2)c2cc(OC)c(OC)cc2n1 82130430 DBGPMXVRLQJZEJ-UHFFFAOYSA-N 437.588 4.711 0 1 IJAF Cc1ccc(Nc2nc3cc(C(=O)N4CCC[C@H]4C(N)=O)ccc3n2C2CCCC2)cc1C 82191810 INYORTYCERZSCO-QHCPKHFHSA-N 445.567 4.602 0 1 IJAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2C2CCCCC2)N(C(=O)c2ccco2)C1 82198847 CULMKUOQYZPXRD-WBADGQHESA-N 444.616 4.935 0 1 IJAF COc1ccc(-c2nc(Nc3cccc(NC(=O)N4CCCCC4)c3)nc3[nH]cnc23)cc1 84634567 MBIBGNSPNSMOOH-UHFFFAOYSA-N 443.511 4.790 0 1 IJAF CCC1C[C@@H]2C(=O)[C@H](C1)[C@@H](c1cc(OC)ccc1OC)N[C@@H]2c1cc(OC)ccc1OC 84688087 LRCBRQMTKMCJDD-VSNIETKNSA-N 439.552 4.728 0 1 IJAF CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1C(F)(F)F 95557129 GLIDOAFGXMMAHQ-CQSZACIVSA-N 446.516 4.868 0 1 IJAF O=C(OC1CCNCC1)c1ccc2c(c1)c1c(n2CCCNCc2ccccc2)CCCC1 103298956 HLCNCLKTDMCPOE-UHFFFAOYSA-N 445.607 4.609 0 1 IJAF COc1ccc(-c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)cn1 117683383 BZXZKWSLTSIOMY-UHFFFAOYSA-N 438.495 4.699 0 1 IJAF O=C(Nc1cccc(C(F)(F)F)c1)n1ccc2cc(Oc3cc(CO)ncn3)ccc21 142725059 KSNTWEXIIUNPMO-UHFFFAOYSA-N 428.370 4.815 0 1 IJAF C/C=C/c1cn2c(-c3ccc(C(=O)NC4CC4)c(F)c3)cnc2c(NCCC(F)(F)F)n1 200666883 VYOYJFVKYMLOSC-NSCUHMNNSA-N 447.436 4.825 0 1 IJAF CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2cc(Cl)ccc2n(C)c1=O 205283695 KDAYICBOZNVFSY-UHFFFAOYSA-N 449.979 4.579 0 1 IJAF COc1cc2oc(-c3ccc(OC(=O)N(C(C)C)C(C)C)cc3)cc(=O)c2c(O)c1OC 299866394 OUGYYHHWOZJTKG-UHFFFAOYSA-N 441.480 4.800 0 1 IJAF CCCCC[C@@H](O)C1=CC(=C(Br)Br)N(c2ccccc2)C1=O 473158414 WRKUGBVPDBUBET-OAHLLOKOSA-N 429.152 4.860 0 1 IJAF COc1cc(/C=C\c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)ccc1Br 586977129 NTVIPOGGDOOZHO-HYXAFXHYSA-N 433.615 4.918 0 1 IJAF N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2cc(Cl)nc(Cl)c2[nH]1 587002665 MNPQAKYKJREONT-JTQLQIEISA-N 425.117 4.751 0 1 IJAF Cn1cc(-c2ncc(-c3nc4ccc(Br)c(C(F)(F)F)c4[nH]3)s2)cn1 587021938 RCVQGWVXRPKLGO-UHFFFAOYSA-N 428.237 4.868 0 1 IJAF COc1cc(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)cc(-c2ccc(C(=O)O)cc2F)c1 587143335 BZNZCBRPDDVVGG-UHFFFAOYSA-N 432.333 4.503 0 1 IJAF CN(C)S(=O)(=O)c1cccc2nc(/C(=C/c3ccc(F)cc3)c3cccs3)[nH]c12 587164784 XLHDECDAOSHHJT-DTQAZKPQSA-N 427.526 4.603 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3cc(F)cc(Cl)c32)[C@H]1c1ccc(F)cc1 587333497 KOGFXFLMYNWVAI-AVRDEDQJSA-N 427.790 4.530 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(Br)ccc1O[C@@H](C)C(=O)O)CC2=O 587458306 RNRXWURBSLTHSV-JEOXALJRSA-N 449.297 4.666 0 1 IJAF CCCc1c(O)ccc2c1O[C@](COC(=O)c1ccccc1N)(c1ccccc1)CC2=O 587468127 BGLHEBOGUQZDKE-AREMUKBSSA-N 431.488 4.645 0 1 IJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(O)c(I)c1)CC2=O 587473303 ZQMQXHWIWYNDKH-IBGZPJMESA-N 438.261 4.536 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(Oc3cc(-n4cccn4)ncn3)cc1)CC2=O 587475842 NABOTKCJCRJQHU-QFIPXVFZSA-N 442.475 4.819 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](CS(=O)(=O)c1ccccc1)(c1ccccc1)CC2=O 587482282 CRGDSLZRFXWPHE-VWLOTQADSA-N 436.529 4.679 0 1 IJAF COC(=O)CC[C@@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587547883 NYIZUOJRZFBMSD-QPPBQGQZSA-N 438.863 4.856 0 1 IJAF CC(C)(C)C(=O)Nc1ncc(F)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570722 PCWZPANUNMEVMR-RXVVDRJESA-N 436.439 4.614 0 1 IJAF CCC[C@]1([C@@H](C)NC(=O)OC(C)(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587580963 UHSHRICOKXKBBY-ZCLJVBCSSA-N 427.497 4.806 0 1 IJAF CCOC(=O)[C@@]1(c2ccc(C(C)C)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599583 XZDVINAUCRHWLL-NVQXNPDNSA-N 432.472 4.936 0 1 IJAF CCOc1ccc(-c2nn(C(=O)c3ccc(OC)cc3)c(=O)c3ccccc23)cc1OCC 587670419 XZMOJGDZPRHIHE-UHFFFAOYSA-N 444.487 4.558 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ncc(Br)cc2F)N1 587725795 GDRZGMZTGCXNOQ-ZKANADHPSA-N 432.106 4.683 0 1 IJAF Cc1cc2oc(N)c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(=O)c2cc1C 587745895 KQKBAEFOKMFJPC-JEOXALJRSA-N 431.305 4.517 0 1 IJAF CC(C)CCN1C(=O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587767357 IUOHGNGRRGTVCH-PEBXRYMYSA-N 431.349 4.759 0 1 IJAF CCOC(=O)[C@@H]1C[C@H](C(C)C)CC[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587798114 NWAQOTSFPZVXDW-QCBOUXAHSA-N 426.370 4.953 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)COc1cccc(C(F)(F)F)c1 587868781 SROZOGKSTHNQTK-UHFFFAOYSA-N 445.319 4.711 0 1 IJAF CCc1ccccc1[C@@]1([C@H]2CC[C@@H](C(=O)O)C2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962761259 HHTIKQXMGMZPAW-YVXPOVKHSA-N 445.481 4.639 0 1 IJAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2ccccc2OCCc2ccccc2)N1 962978036 QMWVTEDVDQUOKD-CVDCTZTESA-N 443.877 4.928 0 1 IJAF COc1cccc2cc3c(nc12)[C@@](C)(CC(=O)Nc1ccc(OC(F)(F)F)cc1)NCC3 963030946 GIHVQLJFXBNUML-JOCHJYFZSA-N 445.441 4.532 0 1 IJAF CCC[C@]1(CC(=O)C2CC2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963412551 DJMBHPYPAKIXPA-CUNXSJBXSA-N 444.531 4.684 0 1 IJAF Cc1ccc(CC[C@]2(c3ccc(F)c(F)c3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1 963488921 GZBWGLGAASTYIS-BKMJKUGQSA-N 437.486 4.763 0 1 IJAF O=C1[C@H](N2CC[C@@H](c3ccc(O)cc3)[C@H](F)C2)CCN1Cc1ccc(Cl)c(Cl)c1 1772581725 JHGABUJRIZEJET-IOMROCGXSA-N 437.342 4.628 0 1 IJAF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3OC[C@H]3CCOC3)c12 1772621133 TWSKBRHSGAZKLV-HNNXBMFYSA-N 444.532 4.595 0 1 IJAF COC1(CNC(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CCC1 1772627697 DPWCDLUYJSQLOV-UHFFFAOYSA-N 431.414 4.740 0 1 IJAF O=C(N[C@H](Cn1ccnc1)C(=O)c1cccc(F)c1)c1ccc(-c2ccccc2)cc1F 1857544644 CWUODSIVLHXHSH-HSZRJFAPSA-N 431.442 4.510 0 1 IJAF CCN(CC)Cc1ccc(-c2cnc3ccc(-c4cccc([S@@](C)=O)c4)nn23)cc1F 1857620141 UXPSDKISZWICRI-WJOKGBTCSA-N 436.556 4.782 0 1 IJAF COc1cccc(C(=O)N(Cc2cc(-c3cn4c(n3)CCC4)ccc2OC)CC2CC2)c1 1857772891 YLEJBBJFQLXMGW-UHFFFAOYSA-N 431.536 4.566 0 1 IJAF CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 1534343 IOQKVJURDVVOQT-UHFFFAOYSA-N 444.535 4.941 0 1 IJAF C[C@H](CC(=O)N(C)[C@@H](C[C@@H](C)C(Cl)(Cl)Cl)C(=O)O)C(Cl)(Cl)Cl 14769860 HYTMKWWXLHMGOH-PRJMDXOYSA-N 435.990 4.691 0 1 IJAF biogenic Oc1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1 22939423 RJIJZYPZGVMUQS-UHFFFAOYSA-N 430.592 4.749 0 1 IJAF CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)/C=C/c1ccc(O)cc1 27560730 LGWQLPKNPOCPDB-JRSCCSIXSA-N 436.596 4.552 0 1 IJAF CCC(C)(CC)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 27895261 OKOKBYYKKPVXFH-JJOHYTSISA-N 432.601 4.976 0 1 IJAF Cc1cc(C(=O)Nc2ccc(C(=O)N(C)C)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1 28233806 BFORJFFPGBVZEW-UHFFFAOYSA-N 432.911 4.941 0 1 IJAF COCc1ccsc1C(=CCCN1CCC(C(=O)O)CC1)c1sccc1COC 28565716 IXRMBKDYRQEOAP-UHFFFAOYSA-N 435.611 4.721 0 1 IJAF C[C@H]1OC(=O)[C@@H]2C[C@@H]3COCC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4F)cn3)[C@H]12 28712069 GEHKUISWEDCPHH-OGXOYPHSSA-N 425.475 4.890 0 1 IJAF COc1ccccc1NC1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1 28869988 JKUARXXFZBUSAL-UHFFFAOYSA-N 431.580 4.935 0 1 IJAF CNC(=S)N(O)[C@H](C)c1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 29407535 TXKWHLUEDIEYKP-CYBMUJFWSA-N 431.945 4.557 0 1 IJAF c1cc(NC2=NCCN2)ccc1CCCCCCCCCc1ccc(NC2=NCCN2)cc1 40566077 ZVYVTFXEBOIPOQ-UHFFFAOYSA-N 446.643 4.945 0 1 IJAF O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccn(-c2ccccc2)c1=O 40835574 XUKXSDZCMRYFRY-UHFFFAOYSA-N 440.434 4.898 0 1 IJAF CCOC(=O)c1ccc(NC(=O)c2ccc(CCN3CCc4ccccc4C3)cc2)cc1 66165996 AVXQTBRECTZDJT-UHFFFAOYSA-N 428.532 4.716 0 1 IJAF NC(=O)[C@H](NC1CCC(c2c[nH]c3ccccc23)CC1)C1CCN(Cc2ccccc2)CC1 73165099 WDTVDUQMUDQWLS-AISLOGHRSA-N 444.623 4.550 0 1 IJAF COc1cc2nc(NCCc3ccc(O)cc3)nc(NCCc3ccccc3)c2cc1OC 82127785 LUFZPIZBSIUCNU-UHFFFAOYSA-N 444.535 4.662 0 1 IJAF C[C@H]1C[C@H](C)CN(c2ncc(C(=O)NCCc3cccc(F)c3)c(-c3ccccc3)n2)C1 82133363 OIUYHUBDIXBDQK-OALUTQOASA-N 432.543 4.738 0 1 IJAF O=C(O[C@@H]1CCCC[C@H]1n1cc(CN2CCC(c3ccccc3)CC2)nn1)c1ccccc1 82151179 HSXSEWKZOOQTOG-CLJLJLNGSA-N 444.579 4.998 0 1 IJAF Clc1ccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)cc1 84602571 UHOOWRIJZIEOBL-UHFFFAOYSA-N 439.972 4.633 0 1 IJAF O=C(Nc1ccc(-c2nnc(NCCCN3CCCCC3)o2)cc1)C1CCCCCC1 84632459 ZBNQIQUZRBAXNF-UHFFFAOYSA-N 425.577 4.933 0 1 IJAF COc1cccc([C@]2(c3cccc(-c4cccnc4)c3)NC(=N)N(C3CCCCC3)C2=O)c1 103243670 XDAYJQLLUMBZIL-MHZLTWQESA-N 440.547 4.700 0 1 IJAF COc1ccc(CN2CCN([C@H](c3cccc(Cl)c3)[C@H](O)c3ccccc3)CC2)cc1 169330075 CSEVJWAAMYAHOW-CLJLJLNGSA-N 436.983 4.941 0 1 IJAF N[C@H]1CC[C@H](Nc2cc(-c3cncc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 261150962 OWHGUVLQPUQAKI-QAQDUYKDSA-N 426.927 4.625 0 1 IJAF COC(=O)c1cc(Cl)c2[nH]c(/C=C/c3cc(Br)c4c(c3)OCCO4)nc2c1 587000465 NWDCRKSQABIABA-NSCUHMNNSA-N 449.688 4.707 0 1 IJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3cc(OC)cc(OC)c3[nH]2)c1 587050595 YGBNQFKLAJOAHV-CMDGGOBGSA-N 442.903 4.624 0 1 IJAF CC(C)(C)Oc1cc(-c2nc3cccc(I)c3[nH]2)c(N)cc1F 587135835 GBMUJVZLCNQPCG-UHFFFAOYSA-N 425.245 4.733 0 1 IJAF CC(C)(C)OC(=O)N(Cc1nc2cc(Br)cc(Cl)c2[nH]1)C[C@@H]1CCCO1 587196088 OVPPANCYQBGBJL-LBPRGKRZSA-N 444.757 4.895 0 1 IJAF CCOC(=O)[C@@]1(c2ccc(C)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587333874 NREGNMFKYPIQBZ-DHLKQENFSA-N 438.426 4.796 0 1 IJAF COc1cc(OC)c2c(c1)OCC[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587359899 SSRLDDHOSJRPBJ-WIOPSUGQSA-N 436.435 4.585 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(S(=O)(=O)c3ccc(Cl)cc3)cc1)O2 587408526 HFMPNHCFWFBUEA-OAQYLSRUSA-N 427.909 4.770 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1I 587567093 BZDAEOJYLMOTMY-FXAWDEMLSA-N 444.224 4.700 0 1 IJAF CC(C)(C)OC(=O)N1CC2(CC[C@]3(C2)Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)C1 587597424 VDKTVGHTORSKDR-KBMIEXCESA-N 437.492 4.514 0 1 IJAF CCOC(=O)c1c(C(Cl)(Cl)Cl)[nH]c2c1c(Br)cc1n[nH]cc12 587621161 QJSLWNXDDHPKOM-UHFFFAOYSA-N 425.497 4.810 0 1 IJAF O=C(c1csc(-c2cccc(C(F)(F)F)c2)n1)n1ncc2ccc(Cl)cc2c1=O 587651446 JLNOBZVIPJCLBJ-UHFFFAOYSA-N 435.814 4.881 0 1 IJAF COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Br 587677808 LZXJAKZTFDFOOU-XYZCENFISA-N 429.127 4.983 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C(F)(F)F)(c2ccc(O)cc2)N1 587704271 IFDYFFXSMNNMGT-MGNBDDOMSA-N 446.238 4.593 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C(F)(F)F)(c2ccccc2)N1 587707834 XKEVSSCYDWXNDZ-VOJFVSQTSA-N 430.239 4.888 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)N(CC1CCC1)c1ccccc12 587770118 PDRRGCBWXNUCFK-XMHCIUCPSA-N 429.333 4.513 0 1 IJAF COC(=O)c1ccc(-n2c(O)cc(-c3ccc(C(C)C)cc3)c2O)c(O[C@@H]2CCOC2)c1 587927489 VHLQBPBTPKLXRW-LJQANCHMSA-N 437.492 4.633 0 1 IJAF CCOC(=O)[C@@H](CC)Cc1ccc(C(=O)NCc2ccc(F)cc2C(F)(F)F)cc1 653805761 HPFASYIOEYOIPX-HNNXBMFYSA-N 425.422 4.906 0 1 IJAF CC1(C)Cc2cc([C@@H]3N[C@@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)ccc2O1 963189453 WRHLXUCEBZGOPF-AEFFLSMTSA-N 425.834 4.761 0 1 IJAF COc1ccc(Cl)c2c1CCN[C@]2(CSc1ncccc1C(=O)O)c1ccccc1 963257404 JSXFRFTWLARLHO-HSZRJFAPSA-N 440.952 4.623 0 1 IJAF CC(C)(C)n1nnnc1[C@H](Nc1ccc(Cl)cc1)c1coc2cc(F)ccc2c1=O 1772633120 DJZVWHYGSXVIQG-GOSISDBHSA-N 427.867 4.529 0 1 IJAF O=C(Nc1ccc(Cl)cc1)[C@@H]1CN(C(=O)c2cncc(-c3ccco3)c2)CC(F)(F)C1 1772638728 YRCHEOHXRWYPCN-INIZCTEOSA-N 445.853 4.731 0 1 IJAF C=C(c1cc(OC)c(OC)c(OC)c1)c1ccc(OC)c(C(=O)Nc2ccccc2N)c1 1857594404 NROHGWLRINKWTG-UHFFFAOYSA-N 434.492 4.617 0 1 IJAF CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)c2ccccc2n3CC2CC2)cc1 1857755716 XNWNFFDDUUYNEF-UHFFFAOYSA-N 446.572 4.928 0 1 IJAF CO[C@@H]1C[C@H](CC[C@]2(C)[C@H](C)CC[C@]3(COC(C)=O)C(COC(C)=O)=CCC[C@@H]32)CO1 2356661798 PUPLZFXCMMDGOD-SBWPBKPRSA-N 436.589 4.661 0 1 IJAF CC(C)CCN1CC(=O)N2C[C@@H](c3ccccc3Cl)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2120397 YERCQOBOJFQDQM-AFMDSPMNSA-N 449.982 4.899 0 1 IJAF biogenic Cc1nnc2c(NC(=O)NC3CCCC3)cc3cc(-c4ccc(CN(C)C)cc4)ccc3n12 45316922 YIFIWFJMRWKFGE-UHFFFAOYSA-N 442.567 4.984 0 1 IJAF COCCn1c(-c2ccsc2)nc2c(NCc3cccc(C(F)(F)F)c3)ncnc21 82178890 SGPRSDODDVQMRG-UHFFFAOYSA-N 433.459 4.832 0 1 IJAF CCC(=O)[C@H]1[C@@H](c2ccc3ccc(I)cc3c2)C[C@H]2CC[C@H]1N2C 100882857 XESVDTJFBSOHPO-XCJLJZCSSA-N 433.333 4.990 0 1 IJAF C[C@@H](Cc1ccc(-c2ccccc2)cc1)SC(=O)[C@@H](C)NC(=O)Cc1ccc(O)cc1 103180776 IQELJUMGERCCQE-RBUKOAKNSA-N 433.573 4.997 0 1 IJAF CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2cnc3ccccc3n2)C2=C(O)CCCC2=N1 104035890 KXNIUKZQARCBLD-DEOSSOPVSA-N 425.492 4.780 0 1 IJAF CN1[C@H]2CCC[C@H]1c1c(n(C)c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc13)C2 113218629 ODUPQVAHNOOMHN-RDPSFJRHSA-N 439.559 4.990 0 1 IJAF COc1cccc(OC)c1[C@@H]1C[C@@H](C)C(=O)N1Cc1ccc(OC(F)(F)F)c(F)c1 167318446 VVSRDQVMSLZZIY-DOMZBBRYSA-N 427.394 4.851 0 1 IJAF CC(C)[C@H](CC(=O)[C@H]1Cc2ccc(O)cc2CN1)CN1CC[C@@](C)(c2ccccc2)[C@@H](C)C1 299828487 ILQGZEGMSWPYOF-NYQBVXPPSA-N 448.651 4.938 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1cn(Cc3cccc(C(F)(F)F)c3)nn1)CC2=O 587464435 QDSYAJWXFHJPSE-FQEVSTJZSA-N 431.414 4.710 0 1 IJAF CN(C)/C=C/[C@@]1(c2cccc(Br)n2)CC(=O)c2ccc3c(c2O1)CCCC3 587498761 QEFFEEVGLTUYLL-GNNUASRNSA-N 427.342 4.659 0 1 IJAF O=C1C[C@]2(CCCC[C@@H](N3C(=O)c4ccccc4C3=O)C2)Oc2c1ccc1c2CCCC1 587516677 DPEGMJDLUSENDZ-DNOBIOAJSA-N 429.516 4.898 0 1 IJAF COC(=O)c1ccc2c(c1)CCCC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587597377 YYQZLYXCMOSIDD-BKMJKUGQSA-N 430.456 4.762 0 1 IJAF COc1cc(Br)ccc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587681213 QVVPPEFKGQTCPZ-VVVCHXIZSA-N 429.127 4.983 0 1 IJAF COc1cc(Br)cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587684622 ZFQKXEKDKAHYQT-XLFHBGCDSA-N 429.127 4.983 0 1 IJAF CCCCNS(=O)(=O)c1ccc2nc(C3(c4cccc(OC)c4)CCCC3)[nH]c2c1 587933654 UNPUWFXFEBWSJA-UHFFFAOYSA-N 427.570 4.510 0 1 IJAF COc1ccccc1-c1cc(O)n(C[C@@H](c2cccc(Br)c2)N(C)C)c1O 587938924 FYADOPLAUSXMLV-SFHVURJKSA-N 431.330 4.640 0 1 IJAF O[C@H]1[C@@H](CN2CCN(Cc3ccccc3)CC2)CCC1(c1ccccc1)c1ccccc1 653699347 AZUVKMJOVZWFAQ-NAKRPHOHSA-N 426.604 4.561 0 1 IJAF CC(C)(C)[C@@]1(C[C@@](O)(c2ccccc2)C(F)(F)F)c2ccsc2CCN1C(N)=O 962707983 JCRGYISKFBLPIR-WOJBJXKFSA-N 426.504 4.767 0 1 IJAF COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(Cc3ccc4cccc(O)c4n3)CC1)C2 1141021348 DIRWKSCWOCKTCI-FQEVSTJZSA-N 446.547 4.615 0 1 IJAF Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(F)cc4)nnn3C3CCNCC3)n2)c1 1857573294 KNBRONAEQNUZRY-UHFFFAOYSA-N 443.530 4.826 0 1 IJAF C=CC(=O)Nc1cccc(-n2c(=O)ccc3oc4ccc(-c5ccc(OC)nc5)cc4c32)c1 1857598791 KJAYLUIGQDTAQK-UHFFFAOYSA-N 437.455 4.932 0 1 IJAF Cc1nnc([C@](F)([C@H]2Cc3[nH]c4ccc(Cl)cc4c3C2)S(=O)(=O)c2ccccc2)o1 34480353 QGRVHWHTSMJVAO-ASSNKEHSSA-N 445.903 4.524 0 1 IJAF in-vivo COc1ccc(-c2nc3sc(Cc4noc5ccccc45)nn3c2Br)cc1 43011803 HDILWIUFZWVUIT-UHFFFAOYSA-N 441.310 4.961 0 1 IJAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CN(CCC(=O)O)C4)no2)cc1Cl 43206616 OHZHEQVHDAJUDZ-UHFFFAOYSA-N 427.888 4.635 0 1 IJAF C[C@H](c1cccc2ccccc12)[C@@H](CS)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 58562186 VTSXTPMKHFFGTJ-OHOZJJFFSA-N 446.572 4.783 0 1 IJAF O=C(O)[C@@H]1CCCN([C@@H]2CC[C@@]3(C2)C(=O)c2cc(Cl)ccc2Oc2ccccc23)C1 64446724 AOSLQNBDHSOLAE-NZEOALSQSA-N 425.912 4.916 0 1 IJAF CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3ccc(Cl)o3)cc12)C(=O)O 73221194 FDXJBNPNRWLQES-FQEVSTJZSA-N 447.896 4.887 0 1 IJAF CN1[C@@H]2CC[C@@H]1[C@@H](C(=O)Nc1ccc(Br)nc1)[C@@H](c1ccc(Cl)cc1)C2 101451388 DAXFTWVNVGRVQC-MTNOOBJLSA-N 434.765 4.703 0 1 IJAF O=C(Nc1cc(-c2ccccc2)ccc1O)c1ccc(CNCCCN2CCCC2)cc1 141990562 OUDIFHGFTNXHBD-UHFFFAOYSA-N 429.564 4.887 0 1 IJAF CC(C)c1ccc(C(=O)C[C@H](C(=O)NC2CCCCC2)N2CCN(C)CC2)c(C(C)C)c1 169333842 APQPRFMRKBLIHC-RUZDIDTESA-N 441.660 4.571 0 1 IJAF CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)c3ccc4ccccc4n3)c2)CC1 210605500 NLAOVKWBGPPYMF-UHFFFAOYSA-N 444.579 4.614 0 1 IJAF CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C 257498748 NYMHFYDQBMRBMB-QDYJWDRISA-N 446.672 4.611 0 1 IJAF endogenous,in-man O=C(Nc1ccc(Cl)c(C(=O)Nc2ccc(-c3ncc[nH]3)nc2)c1)c1cccc(F)c1 299861720 IQWLZBKLJSPOPP-UHFFFAOYSA-N 435.846 4.769 0 1 IJAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@H]1C)C2(C)C 299882197 PHWPRKHRMOUZGV-JLKNBPTRSA-N 444.660 4.706 0 1 IJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(C34CCC(CO)(CC3)CC4)[nH]c2c1 586897540 BFFHXGXXEHKNEC-UHFFFAOYSA-N 445.972 4.601 0 1 IJAF Cc1csc([C@@](O)(Cc2nc3cc(Cl)cc(Br)c3[nH]2)C(F)(F)F)n1 587094285 OSUKPOZKNVCBGK-ZDUSSCGKSA-N 440.672 4.736 0 1 IJAF O=C1Oc2ccc(O)cc2C(=O)[C@H]1[C@@H](Cc1cc2c3c(cccc3n1)CC2)c1ccccc1 587215836 OCKDUBAQWWGMLZ-HFZDXXHNSA-N 435.479 4.783 0 1 IJAF CCCCN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21 587337678 MIBQJLVZELBFIU-JYFHCDHNSA-N 431.463 4.932 0 1 IJAF COC(=O)[C@H](C)[C@@]1(Cc2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587355398 XOKNKAVXSJNNHU-INNNHTAQSA-N 434.463 4.681 0 1 IJAF COc1cc2c3c(c1)O[C@@](c1ccc(Br)cc1)(C1CCOCC1)[C@@H](C2)C3=O 587416871 GWMSXUVRGYLBJO-AVRDEDQJSA-N 429.310 4.527 0 1 IJAF O=C1C[C@@H](c2ccc(-c3noc(CN4CCCC4)n3)cc2)Oc2c1ccc1c2CCCC1 587512273 CARQPABKTVUHTK-QHCPKHFHSA-N 429.520 4.918 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(Cl)cc1)C1CCNCC1 587550992 ZZQGTLUJJDSXNL-RDGATRHJSA-N 435.907 4.902 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@@H]2C[C@]3(C[C@@H]21)Oc1ccccc1C(=O)[C@@H]3C(=O)c1ccco1 587588986 SSPGFTACCORKDH-IRJNKLFQSA-N 437.492 4.512 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(c2ccc(Cl)cc2)N1 587705583 YTWKRHXLCRZYHJ-WYRIXSBYSA-N 426.713 4.884 0 1 IJAF Cc1ccc(-n2nnc([C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)c2C)cc1 587760643 PKRMMCZSZYKDGY-ASSNKEHSSA-N 429.337 4.583 0 1 IJAF COc1cc(C)c(CNC[C@H](NC(=O)c2cc(C)on2)c2ccccc2)cc1C(F)(F)F 653856237 LTTKLFWSIJBWDU-FQEVSTJZSA-N 447.457 4.580 0 1 IJAF CCn1cc(C(=O)C[C@@]2(C(F)(F)F)c3ccsc3CCN2Cc2ccco2)c(C)n1 962706436 JJJPALAZQXKTBE-FQEVSTJZSA-N 437.487 4.955 0 1 IJAF CCCCCC(=O)C[C@@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963154619 LGUFKRIUDBJBBC-SANMLTNESA-N 438.568 4.739 0 1 IJAF C[Si](C)(C)c1ccc([C@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963180540 QBFXXTBINKBIHP-MAUKXSAKSA-N 427.926 4.592 0 1 IJAF Cc1cc(=Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)cc[nH]1 1857619721 ZDESNDWWUUVJLG-UHFFFAOYSA-N 446.555 4.742 0 1 IJAF Cc1cc(Cn2nc(C(=O)NCc3cccc(C(F)(F)F)c3)cc2-c2ccccc2)on1 36384186 QCHFCWKIEKEZSD-UHFFFAOYSA-N 440.425 4.844 0 3 IJAF CSCC[C@@H](c1nc2ccccc2[nH]1)n1c(=O)c(-c2cccnc2)nc2ccccc21 95570435 ZUOULUYOWGHLHE-NRFANRHFSA-N 427.533 4.677 0 3 IJAF CCOc1cccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2ccc(F)cc2)c1 767054 RCPWIGXJHMSSKE-UKILVPOCSA-N 432.495 4.675 0 1 IJAF COc1ccc(CN[C@H]2CC(C)(C)Oc3ccc(C(=O)NCc4ccccc4N)cc32)cc1 776644 LAKXBKVOHRZQOT-DEOSSOPVSA-N 445.563 4.599 0 1 IJAF O=C(CNc1ccc(Cl)cc1Cl)Nn1c(-c2ccccc2)nc2ccccc2c1=O 1635939 LLUBWJPQTYMTBM-UHFFFAOYSA-N 439.302 4.553 0 1 IJAF Cc1cc(N2C(=O)C(=O)[C@@H](C(=O)c3cc4ccccc4o3)[C@@H]2c2ccc(Cl)cc2)no1 2251940 VIAWGGJQNLLBOF-UXHICEINSA-N 434.835 4.539 0 1 IJAF CN(CCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccoc1)c1ccccc1 4080204 GELHOGAIKBBGMA-GMAHTHKFSA-N 437.927 4.668 0 1 IJAF CC(C)CCNC(=O)c1ccccc1-c1ccccc1CNS(=O)(=O)c1ccccc1 13493167 BNULFSVIEDFQPK-UHFFFAOYSA-N 436.577 4.608 0 1 IJAF CCc1nc2c(C)cc(C)nc2n1Cc1ccc([C@@H](Cc2nnn[nH]2)c2ccccc2)cc1 13756130 YKULJYOAFRYMJP-QFIPXVFZSA-N 437.551 4.547 0 1 IJAF Cc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nsc(=O)[nH]2)cc1 13760688 DGESYABDLGAZMQ-UHFFFAOYSA-N 442.500 4.570 0 1 IJAF CC(C)O[P@](=O)(O)COc1ccc(C[C@@H](C)NC[C@H](O)c2cccc(Cl)c2)cc1 13907855 SXCAXFFQCFPMNM-IERDGZPVSA-N 441.892 4.541 0 1 IJAF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCC(C)C)[C@H]1C1=CC=CN(C(=O)OC(C)(C)C)C1 27721494 ZJPAAGJGGUBIFL-ASBZNUFUSA-N 446.544 4.657 0 1 IJAF C[C@]1(O)CC[C@@H]2[C@]34CCC[C@](C)(C(=O)OC3)[C@@H]4CC[C@@]2(C)[C@@H]1Cc1cc(O)ccc1O 28644562 PRLHXGOJZIVTIS-VRRJBYJJSA-N 428.569 4.567 0 1 IJAF CS(=O)(=O)c1ccc(-c2cnc(NCc3ccccc3)nc2-c2ccc(F)cc2)cc1 43017121 FNZJPCKNJWRWME-UHFFFAOYSA-N 433.508 4.965 0 1 IJAF CC[C@@H](C)CNC(=O)c1cncc(-c2cccc(CN3CCC(N4CCCC4)CC3)c2)c1 45193403 GEXRQUZPUMWGHO-OAQYLSRUSA-N 434.628 4.585 0 1 IJAF N=C(N)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=N)N)cc5s4)s3)sc2c1 45358377 CVRMSJKNLUZSTE-UHFFFAOYSA-N 434.575 4.870 0 1 IJAF Cc1nn(-c2ccc(Cn3cc(C(=O)O)c(=O)c4c(F)cccc43)cc2)c2ccccc12 45374552 DAOXPFFBTLHWDG-UHFFFAOYSA-N 427.435 4.534 0 1 IJAF O=C(c1ccccc1)N1CC(CN[C@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)C1 72185460 MGJUBFNMMRKDFP-JOCHJYFZSA-N 425.454 4.552 0 1 IJAF CCC[C@H](Oc1cnn(-c2ccc(CC)cc2)c1)c1ccc(C(=O)NCCC(=O)O)cc1 73240592 FQLLFPNDAZADIR-QHCPKHFHSA-N 435.524 4.559 0 1 IJAF Cc1ccc(-c2nc(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCCCC3)co2)cc1 82068971 RYNTTXWDDVSTRV-HSZRJFAPSA-N 445.563 4.688 0 1 IJAF CCCC[C@H](NC(=O)O[C@H]1C(C)(C)[C@@H]2CC[C@]1(C)C2)C(=O)C(=O)N[C@H](C)c1ccccc1 101026398 JKRUSRGXYHQECR-PFYSASNWSA-N 442.600 4.933 0 1 IJAF CC(C)n1cnc2c(NCc3ccc(-c4ccco4)cc3)nc(N[C@H]3CC[C@H](N)CC3)nc21 101498764 LCBAPHXEAOBWKR-BGYRXZFFSA-N 445.571 4.961 0 1 IJAF COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@]1(c2ccccc2)CCCN(C)C1 139983953 SCEGQLOWLADTKA-OAQYLSRUSA-N 438.515 4.787 0 1 IJAF Cc1nc(N[C@H](C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc3c(c2)N(C)CCO3)n1 142410846 ICAXFRACGVLTBD-QGZVFWFLSA-N 440.551 4.854 0 1 IJAF COc1ccc(CN2CCN([C@H](c3ccc(Cl)cc3)[C@@H](O)c3ccccc3)CC2)cc1 169327165 FAKBCCKXSSQRBL-FTJBHMTQSA-N 436.983 4.941 0 1 IJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nc1-c1cccc(F)c1Cl 261101092 GHZHRCNSWFRRSQ-SFHVURJKSA-N 442.874 4.804 0 1 IJAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)cc1 299881770 OPPUTETXJACVDD-CDNNERCOSA-N 440.971 4.975 0 1 IJAF O=S(=O)(/C=C/c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1)c1ccccc1 586924155 JKBQFNJKFLDVSD-VOTSOKGWSA-N 447.232 4.669 0 1 IJAF COC(=O)c1cc(Cl)c2[nH]c(CSc3nncn3-c3ccc(C)c(Cl)c3)nc2c1 586967928 JHGQYJVRMMPRJB-UHFFFAOYSA-N 448.335 4.838 0 1 IJAF CCOC(=O)Cc1ccc2nc([C@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2c1 586985897 TXBPLKBVMBRLEC-NRFANRHFSA-N 442.357 4.616 0 1 IJAF CCc1ccc(-c2nc(-c3nc4cc(I)cnc4[nH]3)cs2)cc1 587015765 KFJHFZNWAWBFPL-UHFFFAOYSA-N 432.290 4.915 0 1 IJAF COc1cc(Cl)cc(C=O)c1OCc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587064651 FJHQPYAHWPZZCD-UHFFFAOYSA-N 435.736 4.666 0 1 IJAF Cc1csc([C@](O)(Cc2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)C(F)(F)F)n1 587094379 QWXXQWYSJIFYRY-HXUWFJFHSA-N 431.439 4.551 0 1 IJAF Cc1cc(-c2nc3nc(Cl)c(Cl)cc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587123739 GVTJKPPQRYKWDG-UHFFFAOYSA-N 425.219 4.502 0 1 IJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(/C=C\c3ccc(C)c(F)c3)[nH]c2c1 587146157 BGADHMOVYPTOEY-XFXZXTDPSA-N 437.496 4.990 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2c(n(C)c3ccccc23)CC[C@H]1Cn1ccnc1C 587388976 COXXPXYJYCBSOT-MYUZEXMDSA-N 440.547 4.697 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1CCc1cncc(Br)c1 587548438 ULXXCIDEALTODV-PKOBYXMFSA-N 426.266 4.513 0 1 IJAF O=C(O)CC[C@]1(c2ccc(Cl)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587554832 FMHOIMSXEOOHMG-NZQKXSOJSA-N 442.826 4.907 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CCc1ccccc1)[C@@H]1CCCNC1 587591996 FSKXQSDXDUIGQT-WMVAVLGLSA-N 429.516 4.725 0 1 IJAF CC[C@]1(CC(=O)Oc2cccc(OC)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598965 CNQNQMJSASKGKP-WIOPSUGQSA-N 434.444 4.507 0 1 IJAF CCOC(=O)[C@@]1(c2ccc(C(C)C)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599581 XZDVINAUCRHWLL-GJZUVCINSA-N 432.472 4.936 0 1 IJAF CCOC(=O)[C@]1(c2cccc3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599750 ZTWVTPJCPMTRHU-YIXXDRMTSA-N 440.451 4.966 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(C(F)(F)F)nn(C)c2Cl)N1 587717591 GEUKMCQNCKLMPW-QTTZVWFDSA-N 426.639 4.618 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(=O)Nc2ccc(F)c(F)c2)N1 587726641 YPGXJBMNWVTPCW-OVWNDWIMSA-N 427.264 4.645 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CC3(CC(NC(=O)OC(C)(C)C)C3)C2)N1 587746845 IJKCOIPESJLHOM-BVVSKGPKSA-N 439.369 4.785 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCN(c3ccc(N(C)C)cc3)CC2)N1 587765423 BYTFGMQMCPSTAM-OAHLLOKOSA-N 432.381 4.684 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(C(=O)OC(C)(C)C)CC[C@H]2C)N1 587770246 RUKRWTXRONICBK-ZMOMAAQPSA-N 441.385 4.985 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(=O)c(OCc3ccccc3)co2)N1 587836261 ZFNUHPDCGPEQED-DMZKTXOQSA-N 444.300 4.744 0 1 IJAF CCOC(=O)[C@H](C)[C@]1(c2cccs2)N[C@H](C)Cc2ccc(F)c(Br)c21 587849660 UXYHVWXYWMDCMD-UYSIFFEZSA-N 426.351 4.627 0 1 IJAF Cc1c([C@]2(C(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)sc2ccccc12 587852417 GMKSPQBYNSBLLI-CFMSYZGJSA-N 434.330 4.974 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1cnn(C(C)(C)C)c(=O)c1Cl 587860918 JPGXVGSIGVLTKQ-UHFFFAOYSA-N 426.826 4.532 0 1 IJAF Cc1c(F)ccc2c1[C@]1(NCC2)c2ccccc2-c2nn(Cc3ccon3)c3cccc1c23 962086912 BDVDVUSHRNXUJD-MHZLTWQESA-N 436.490 4.938 0 1 IJAF CC(C)c1nn(-c2ccc(Br)cc2)cc1[C@H]1NCCc2c(C(=O)O)cccc21 963117460 FAOZXXNSXYDPJA-NRFANRHFSA-N 440.341 4.692 0 1 IJAF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3cccnc3O[C@H](C)C(F)(F)F)c12 1772640100 UKLPTQAVQZXNDG-GFCCVEGCSA-N 439.463 4.766 0 1 IJAF Cc1cc(-c2nc3ccc(C4CCOCC4)cc3n2[C@@H](C)c2ccccn2)cn(C)c1=O 1772645240 JBFSKQWEUICEJD-SFHVURJKSA-N 428.536 4.609 0 1 IJAF O=C1CC[C@H](C(=O)Nc2cccc(Nc3ccc4c(/C=C/c5ccccc5)[nH]nc4c3)c2)N1 1772657176 FGRAKWJYHYRXAM-JYLQPTBZSA-N 437.503 4.694 0 1 IJAF C[C@H](Cc1nc(=Nc2ccc(Cl)c(Cl)c2)s[nH]1)NC1CC(C)(C)NC(C)(C)C1 1857775307 ZQJVUKLOBDVBKT-GFCCVEGCSA-N 442.460 4.840 0 1 IJAF COC(=O)c1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@@H](CNC(=O)C4CCC4)C=C3C)[nH]c2c1 2356306202 GZTIEELHBVQAIF-PWRODBHTSA-N 437.584 4.663 0 1 IJAF CC1(C)OC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H](O)[C@H]4C[C@@]23CC[C@]42COC(C)(C)O2)O1 2356429955 LQHBKUYCJYPDKL-YGXNWZIGSA-N 432.601 4.573 0 1 IJAF CC(C)(O)[C@@]12CC[C@@](C)(O1)[C@H]1[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]31C)O2 2356798643 SSWUHYZKGADEQL-ZJPULFILSA-N 430.629 4.971 0 1 IJAF CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(Cl)cc3)c(=O)[nH]c12 1548892 KCSUDWWHMBOALW-UHFFFAOYSA-N 442.943 4.732 0 1 IJAF COCCCN(C(C)=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCCCC3)cc21 2489253 CLQSPBPEVCOSTM-HSZRJFAPSA-N 442.600 4.724 0 1 IJAF CC1(C)[C@H]2CC(=O)O[C@@]3(C)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]2(C)C=C[C@H]1O 4175502 NCNXULVCMORARX-OJCYREEZSA-N 440.536 4.505 0 1 IJAF in-vitro COc1cc(-c2cncc(N[C@@H](C)c3cccc(NC(=O)c4cccnc4)c3)n2)ccc1O 13975179 OGUXIIVNLOQWIC-INIZCTEOSA-N 441.491 4.678 0 1 IJAF O[C@H](c1ccc(Cl)cc1Cl)[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl 26010058 PXKAVCFCMOQTOO-IAGOWNOFSA-N 433.122 4.513 0 1 IJAF COC(=O)[C@H]1CCC[C@@H](NCc2cc(/C=C/c3cn(C)c4ccc(Cl)cc34)[nH]n2)C1 26720376 SITXHAVZQRLLMP-WHFNLZNOSA-N 426.948 4.547 0 1 IJAF N=C(N)c1ccc(-n2ccc3ccc(NCc4ccc5ccc(C(=N)N)cc5c4)cc32)cc1 28014942 XYIGOFSKMMTCTC-UHFFFAOYSA-N 432.531 4.964 0 1 IJAF Cc1ccccc1CSc1nc(O)c(I)c(Cc2ccccc2)n1 49088991 LSRLYMXUOCQQBJ-UHFFFAOYSA-N 448.329 4.978 0 1 IJAF CCCc1nc(-c2ccccc2)c(CNCCCN2CCN(c3ccccc3F)CC2)o1 53294659 UKSMAMNXEQFKMM-UHFFFAOYSA-N 436.575 4.735 0 1 IJAF O=S(=O)(NC[C@H](c1ccccc1)N1CCCCCC1)c1cccc(C(F)(F)F)c1 58512494 VKTPJBOTXNXDRU-HXUWFJFHSA-N 426.504 4.601 0 1 IJAF Cc1ccc(-c2cc(C(=O)O)n(C[C@@H](O)COc3cccc4[nH]c5ccccc5c34)n2)cc1 64447598 MAOGGXFMPFBABF-GOSISDBHSA-N 441.487 4.631 0 1 IJAF CC1=C2C(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@H]1OC(=O)c1cccc(Br)c1 103206855 XUYUSOBYGUFMNX-PLMTUMEDSA-N 431.282 4.982 0 1 IJAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OC[C@@H]4CCCCN4C)cc3)oc2c1 139592197 JYENEDPSXSSQTG-PXNSSMCTSA-N 446.551 4.608 0 1 IJAF Cc1oc(-c2ccccc2)nc1CC(C)(C)NC(=O)c1cnc(C2CC2)c(OCC2CC2)n1 207399313 AZQKAAQZZQJMHN-UHFFFAOYSA-N 446.551 4.857 0 1 IJAF Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC[C@@H]1C(=O)O[C@@H]2C[C@]3(C)CCC[C@]4(CO4)[C@H]3C[C@@H]21 504506669 FLCVPFHJPVPDPQ-GZBAAJENSA-N 448.607 4.970 0 1 IJAF biogenic O=C1COc2cc(Br)ccc2N1CCc1nc2cc(Cl)c(Cl)cc2[nH]1 587001347 XVXLVKGTEKPDSY-UHFFFAOYSA-N 441.112 4.600 0 1 IJAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2ccc3c(c2[nH]1)CCCC3 587108724 QCZVWXPMWJVMOK-SFHVURJKSA-N 449.498 4.986 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccc(C2CCCCC2)cc1)C(O)O 587606649 DZWJRVRUOAFJSA-HOFKKMOUSA-N 446.499 4.608 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(Cc3ccc(Cl)cc3)nn2)N1 587699114 PMBWNGARNLLSQP-WYRIXSBYSA-N 435.728 4.505 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(NC(=O)C(F)(F)F)c2)N1 587711187 WJOSLYWQPRXHIU-XTZNXHDOSA-N 445.254 4.887 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(=O)Nc2ccc(F)c(F)c2)N1 587726101 UJJHQRXEYVGELV-OVWNDWIMSA-N 427.264 4.645 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nc(C(F)(F)F)nc2ccccc12 587868864 VBRCLDAPVHXATA-UHFFFAOYSA-N 439.319 4.924 0 1 IJAF COc1cccc(N)c1[C@]1(C(F)(F)F)NC2(CC2)Cc2ccc(Br)cc21 961610115 AIQHAWNATRTVDC-GOSISDBHSA-N 427.264 4.524 0 1 IJAF CC(C)Oc1ccc([C@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1Cl 962629955 GTJLXCCJNZEGDG-SJLPKXTDSA-N 429.822 4.714 0 1 IJAF Nc1ccc(Cl)cc1[C@]1(c2ccccc2F)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962771033 UOONFDYCUMEWQU-IRLDBZIGSA-N 448.847 4.999 0 1 IJAF COc1ccc([C@@]2(CCc3cccc(F)c3)NCCc3ccc(C(=O)N(C)C)cc32)cc1 962920458 AYYFHPPHIQJPOM-HHHXNRCGSA-N 432.539 4.558 0 1 IJAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@]2(CCCCc3ccc(Br)cc32)N1 963218029 BMGXHMLPHYTYAT-JTHBVZDNSA-N 437.337 4.566 0 1 IJAF Cc1c(O)ccc2c1[C@@](c1cc(F)cc(F)c1)(c1cccc(Cl)c1)N[C@H](C(=O)O)C2 963491376 MYIDAXSYXFYPLN-CVDCTZTESA-N 429.850 4.523 0 1 IJAF Cc1cc2c(cc1O)[C@@H](CC1(NC(=O)OC(C)(C)C)CCCCCCC1)N[C@H](C(=O)O)C2 963554183 STLHRMPAJOHCCM-VQTJNVASSA-N 446.588 4.739 0 1 IJAF CCN(CC)CCCN=c1c2c(n(C)c3ccccc13)-c1cc(OC)c(OC)cc1CC2 1772587858 UJRYGKOXWJQHDG-UHFFFAOYSA-N 433.596 4.594 0 1 IJAF COc1cc(N(CC2CC2)c2ccc(Cl)c(Cl)c2)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O 1857543364 YFJUAXGKTCFEAG-GJZGRUSLSA-N 435.307 4.849 0 1 IJAF Cc1ccc(CN2CCCC[C@@H](NC(=O)c3ccc(COc4ccccc4)cc3)C2=O)cc1 200053550 ZNGQGTWKERIRCK-AREMUKBSSA-N 442.559 4.885 0 3 IJAF O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2ccccc2c1 13765998 FIPYJDOEJWQULW-XJFFXRDASA-N 427.566 4.734 0 1 IJAF Cn1c(C(=O)N2CCC[C@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)cc2sccc21 20382867 KGTOVZGXEUAFAR-NRFANRHFSA-N 449.620 4.573 0 1 IJAF O=C(c1cc(-c2ccccc2)c(N2CCCCC2)s1)N1CCN(c2ccccn2)CC1 20597681 ZSQKFVXJPLQWCU-UHFFFAOYSA-N 432.593 4.763 0 1 IJAF CN1C(c2nc(Cc3ccc(F)cc3)c3ccccc3c2O)=CS(=O)(=O)c2ccccc21 40846261 SFKAQDRADCEAMR-UHFFFAOYSA-N 446.503 4.892 0 1 IJAF Nc1c(Br)cc(Br)cc1C(=O)Nc1cccc(Br)c1 40938001 KOSCGJXGFIRAPQ-UHFFFAOYSA-N 448.940 4.809 0 1 IJAF COc1ccc(CCNc2ncc(C(=O)NCC3CCCCC3)c(-c3ccco3)n2)cc1 82142216 AAYGHJYSIYAEPJ-UHFFFAOYSA-N 434.540 4.710 0 1 IJAF CCCC[C@@H](CC)CNC(=O)[C@@H]1C[C@H](O)CN1c1nc(-c2ccc(C)c(C)c2)cs1 82194399 HUHCILMFVUWASE-CBQOVEMMSA-N 429.630 4.699 0 1 IJAF CCNC(=O)c1cc(Oc2cccc(NC(=S)Nc3ccc(F)c(F)c3)c2)ccn1 95580074 RQUCMWILRJRAHD-UHFFFAOYSA-N 428.464 4.711 0 1 IJAF Cc1cc(S[C@@H]2C(=O)C[C@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1N 169684453 GIQNBXFSCSHTJB-RDGATRHJSA-N 441.593 4.949 0 1 IJAF CCCN(C)C(=O)[C@H]1CC[C@@H](C(=O)N2CC[C@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)CC1 473243971 GSAXJCVXSJQDPS-AUPLCKGQSA-N 440.628 4.508 0 1 IJAF CCCCc1cc(=O)oc2cc(OCc3nc4ccnc(Br)c4[nH]3)ccc12 586917384 ANJMTRWKMAGJQI-UHFFFAOYSA-N 428.286 4.748 0 1 IJAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3cccc(Br)c3[nH]2)cc1 587043946 VMPZBDNJYJJGOD-INIZCTEOSA-N 432.343 4.612 0 1 IJAF O=C(c1ccccc1)c1ccc2nc(-c3nnn(Cc4cccc(F)c4)c3Cl)[nH]c2c1 587162976 YQXBWTZUNVDBOT-UHFFFAOYSA-N 431.858 4.893 0 1 IJAF COC(=O)c1cc(Cl)c2[nH]c(/C=C/c3cccc(I)c3)nc2c1 587184097 NOQXDGNFNQHQMQ-AATRIKPKSA-N 438.652 4.778 0 1 IJAF O=C1Oc2c(O)cccc2C(=O)[C@@H]1[C@H](Cc1cc2c3c(cccc3n1)CC2)c1ccccc1 587216662 ITLWPJQRGICEQN-BWKNWUBXSA-N 435.479 4.783 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c1)CC2=O 587481948 YDOVNEWGCZRMAT-VXLXPWSCSA-N 447.531 4.905 0 1 IJAF O=C(O)C1=C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(Br)ccc2O1 587500873 YPLFWWQXMWCQLZ-QFIPXVFZSA-N 441.277 4.550 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(Br)c2c(c1)CCO2 587546105 NSFYCOPQQNLHGZ-PGRDOPGGSA-N 439.261 4.793 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ncc(-c2ccco2)[nH]1)c1ccco1 587589381 OEMMUUHDVPKKCY-PXDATVDWSA-N 440.411 4.874 0 1 IJAF CCN(CC)c1ccc(-c2nn(-c3ncc(Cl)cc3F)c(=O)c3ccccc23)c(O)c1 587667576 PDOBVZGOJULYFA-UHFFFAOYSA-N 438.890 4.792 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(C=O)c2Br)N1 587680155 SPRXLLZTDJQJGQ-XYZCENFISA-N 427.111 4.787 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2sc(N)nc2-c2ccccc2)N1 587853848 SAMOYOHDIRGGEB-PRWKNARSSA-N 432.362 5.092 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccc(NC(=O)C2CC2)cc1 587862335 KLQOLBZJVHHZBF-UHFFFAOYSA-N 429.398 4.615 0 1 IJAF CCOC(=O)CCC[C@]1(C(F)(F)F)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962627798 HXYVFLTYBRTEPP-ZJSXRUAMSA-N 446.513 4.925 0 1 IJAF Cc1nn(-c2ccccc2)c(C)c1[C@@]1(C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962696022 JTODPWAULMZMTR-UGKGYDQZSA-N 447.432 4.509 0 1 IJAF Cc1c[nH]c(C2(c3[nH]cc(C)c3C)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1C 962714258 OEIBMBFBRZZKJF-SFHVURJKSA-N 449.448 4.625 0 1 IJAF CCNC(=O)N[C@@H](C)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@H](F)C2)cc1 1772641297 NNMDUTDAQFLRGO-BXKMTCNYSA-N 425.548 4.882 0 1 IJAF Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21 1857550887 FWNAMVHJOXTKKN-UHFFFAOYSA-N 426.538 4.708 0 1 IJAF CCCCc1ccc(S(=O)(=O)[C@@H]2[C@H]3CC[C@@H](N3)[C@H]2NCc2ccc3ccccc3c2)cc1 1857618601 GKAVVSYHDDVTLT-FPCALVHFSA-N 448.632 4.617 0 1 IJAF C[C@@H](CSc1ccccc1)CN1CC[C@H](NC(=O)OCc2ccccc2)CCC1=O 15937252 QJPDXAZBUAYAQL-TZIWHRDSSA-N 426.582 4.722 0 3 IJAF COc1cc(-c2cc(NC(C)=O)c3ncc(-c4ccc(F)cc4)n3c2)cc(OC)c1OC 61906556 YWDOLBGVPGHENT-UHFFFAOYSA-N 435.455 4.792 0 3 IJAF O=C(Nc1ccccc1Cl)c1cc([C@@H]2CCCN(C(=O)CCc3ccccc3)C2)on1 61925895 PCGWWQDDKYMBKD-GOSISDBHSA-N 437.927 4.919 0 3 IJAF O=C(N[C@H](CO)Cc1ccccc1)c1c(-c2ccccc2Cl)noc1-c1ccccc1 774609 MDFMYAZHHYMFIE-IBGZPJMESA-N 432.907 4.995 0 1 IJAF COc1ccccc1NC(=O)C1=C(C)N=C2CCCC(O)=C2[C@H]1c1ccc2c(c1)OCO2 876707 GYQHBFWUZXAGAG-QHCPKHFHSA-N 432.476 4.871 0 1 IJAF Cc1ccccc1[C@@H]1C(C(=O)c2ccccc2F)=C(O)C(=O)N1c1ccc(CC(=O)O)cc1 13217635 UGEDWELDAXAGQV-HSZRJFAPSA-N 445.446 4.544 0 1 IJAF O=C(O)C[C@@]1(O)C[C@@H](CCCCC[C@@H]2c3ccccc3-c3cc(Cl)ccc32)OC1=O 27106999 RMCADNKAYOJSJA-OSWMTFESSA-N 428.912 4.924 0 1 IJAF CCN(CC)CC(=O)O[C@@H]1CC2(N(C)C)C[C@H](c3ccccc3)C1[C@@H](c1ccccc1)C2 28863247 UEUBYTWMTBOKMC-OPCUNRFSSA-N 434.624 4.922 0 1 IJAF Cc1cc(NC(=O)C(=O)c2cn(Cc3cc(-c4ccccc4)no3)c3ccccc23)sn1 29416269 ZSIATSWILOZFJB-UHFFFAOYSA-N 442.500 4.931 0 1 IJAF O=S(=O)(c1cccc2ccccc12)n1ccc2ccc(N3CCN4CCCC[C@@H]4C3)cc21 29462876 LOLNUGRRRGWLEA-HSZRJFAPSA-N 445.588 4.706 0 1 IJAF Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OC[C@@H](O)CO 35827358 SFKPJILZOMUVFB-LRXVAGHRSA-N 428.594 4.517 0 1 IJAF Cc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N([C@H](C)c3ccccc3)CC(=O)N21 43741874 IQFIOUOQMISOIJ-UUPLDMHLSA-N 449.554 4.922 0 1 IJAF biogenic CS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1 64526592 SLXGDKZYPQTXBU-UHFFFAOYSA-N 435.332 4.852 0 1 IJAF CC(=O)N1[C@H]2C=C(CN3CCC(Nc4ccc5cccc(Cl)c5n4)CC3)C[C@H]1CCC2 101160409 LTLQBTWXVNYQCH-FGZHOGPDSA-N 439.003 4.864 0 1 IJAF Cc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1 103252120 VMHFOEGLSKKEQT-IYXIZZNPSA-N 447.604 4.517 0 1 IJAF Cc1cccc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(F)ccn45)cccc32)n1 117893521 PPLJRDUWNJIQBH-UHFFFAOYSA-N 440.482 4.705 0 1 IJAF Cc1cc(F)ccc1-c1cnc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)nc1 205147864 XGUBDLWGNKRMIL-HNAYVOBHSA-N 436.491 4.535 0 1 IJAF Cc1cccc(C(=O)N2C[C@H]3C[C@@H](Oc4ccc(C(F)(F)F)cn4)[C@H]2C3)c1-c1ncco1 218549341 IIVBMGSJEAWDEA-ZTFGCOKTSA-N 443.425 4.746 0 1 IJAF O=C(C1CCCCC1)N1C[C@H](O)[C@H](n2cc(-c3ccc(F)cc3)nn2)C[C@H]1c1ccccc1 254071302 SVYKXKYTDDKNKY-GVAUOCQISA-N 448.542 4.540 0 1 IJAF CC1(C)COc2c(-c3nc4c(I)cnc(Cl)c4[nH]3)cccc21 586912026 ONQGOEPNHLCMMJ-UHFFFAOYSA-N 425.657 4.553 0 1 IJAF Brc1ccc([C@H](c2nc3cc(Br)ncc3[nH]2)N2CCCC2)cc1 586986457 XSOCDXDLQGOTPX-MRXNPFEDSA-N 436.151 4.668 0 1 IJAF CCOC(=O)[C@@]1(c2ccncc2)CCc2nc3cccc4c3c(c2C1)-c1ccccc1C4=O 587106029 KIGMFQUSWQDLHG-NDEPHWFRSA-N 434.495 4.831 0 1 IJAF CCOC(=O)c1cnn(-c2ccc(-c3nc4c(Cl)nccc4[nH]3)cc2)c1C(F)(F)F 587114835 JPGKWURNSOLSES-UHFFFAOYSA-N 435.793 4.660 0 1 IJAF C[C@@H](c1nc2ccc(C(N)=O)cc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199576 JDCYLTFCVWWQQR-HNNXBMFYSA-N 440.503 4.604 0 1 IJAF Nc1nc(C[C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cs1 587373905 JOQHHYRKAXNHHF-RCZVLFRGSA-N 446.503 5.067 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1ccccc1N1CCN(Cc4ccccc4)CC1)[C@@H](C2)C3=O 587443946 NITMVPLJBXBBEI-FIPFOOKPSA-N 440.543 4.506 0 1 IJAF C[C@@]1(c2cccc(OCc3cc(C(=O)O)no3)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587528324 XBDJPCNKQSFQAB-VWLOTQADSA-N 433.460 4.711 0 1 IJAF C[C@]1(c2cn(CCC(=O)O)c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587578140 QKUIQMOHIHDJTQ-JYFHCDHNSA-N 443.455 4.699 0 1 IJAF C[C@@H]1CN(c2ccccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C[C@@H](C)O1 587583122 QLCHOZYMVPOBPA-VGZSOZGXSA-N 431.488 4.709 0 1 IJAF C[C@@]1(c2cccc(OCCCC(=O)O)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598355 UCAZXDJBACZBDG-DHLKQENFSA-N 434.444 4.513 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cn(Cc3ccc(Cl)cc3)nn2)N1 587699084 PLCWJUBBWPXQNA-ODXCJYRJSA-N 449.755 4.679 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/N(C)C)(c2cccc3ncoc23)N1 587742118 QBWKWAUPWMLXDQ-VDUSMEGXSA-N 430.321 4.583 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1ccc(N)cc12 587747059 OXQMLTYXEAXWCR-SPSFWMDKSA-N 437.312 4.541 0 1 IJAF COc1cc(-c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)cc(OC)c1O 587785293 KTQYWBGPANEWDB-UHFFFAOYSA-N 433.180 4.614 0 1 IJAF COCCCNc1nc(NC(=O)c2ccc(Cl)cc2Cl)cc(-c2cccnc2)n1 653730860 OITGUXAEMUFOHO-UHFFFAOYSA-N 432.311 4.546 0 1 IJAF Cc1ccc([C@]2(CCCCC(=O)O)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1C 962720562 ZWXODVOUMJRSNQ-OFNKIYASSA-N 433.470 4.838 0 1 IJAF COc1cccc([C@]2(CCc3ccc(C)c(C)c3)N[C@H](C(=O)O)Cc3cc(F)ccc32)c1 962909446 XIKKMGIXQFZSNV-BDYUSTAISA-N 433.523 4.926 0 1 IJAF Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CCC[C@@H]3C(=O)O)nc2)c1 1772616813 BSTCGLHFUHSARU-QGZVFWFLSA-N 443.429 4.663 0 1 IJAF O=C(NC12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1 1911581518 FZBUEYKPOIZTCH-UOUBQGKBSA-N 446.975 4.704 0 1 IJAF CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C 2356771223 SJBPBUGDAAYBRC-VBFWJDGYSA-N 434.661 4.733 0 1 IJAF CC1=C[C@H](CN2CCC[C@@H]2CO)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 2356825374 HCWSHIWSIGFKOQ-HIUFNZKISA-N 427.564 4.730 0 1 IJAF Cc1c(Cl)cccc1NC(=O)[C@H](C)n1c(=O)cc(C)c2c(C)nn(-c3ccccc3)c21 8604995 XGLCBFFTCMUUSY-KRWDZBQOSA-N 434.927 4.966 0 1 IJAF CC(C)c1ccc([C@H](c2ccc(N)cc2)c2ccc(C(C)C)cc(=O)c2O)c(=O)c(O)c1 28222557 HHUNRCLLLJANIW-UHFFFAOYSA-N 431.532 4.827 0 1 IJAF O=c1ncccn1SCCc1ccc(Nc2ncc(Cc3c(F)cccc3F)o2)cc1 49069316 OZSMXCUOGCOGAO-UHFFFAOYSA-N 440.475 4.583 0 1 IJAF CCCC[C@H](CC)CNC(=O)[C@@H]1C[C@H](O)CN1c1nc(-c2cc3ccccc3o2)cs1 82195071 OMAIZLJHTGLAJX-QRFRQXIXSA-N 441.597 4.829 0 1 IJAF OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3cccc(Cl)c3)cs2)cc1 96274029 VPQJTFCFVWMFKD-RTWAWAEBSA-N 444.000 4.567 0 1 IJAF CCOc1cc([C@@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)OCCSCC)ccc1O 104075855 NOWUXHPVIPCCQA-NRFANRHFSA-N 431.554 4.895 0 1 IJAF C[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C)C(=O)O 118924835 IPDDUDDXZPWYCG-BNBGOADOSA-N 448.644 4.683 0 1 IJAF O=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 142237792 RZVBXVZCZHUBHT-XCVCLJGOSA-N 433.316 4.873 0 1 IJAF CCN1C(=O)S/C(=C\c2ccc(Nc3cnc4[nH]cc(C(=O)C(C)(C)C)c4n3)cc2)C1=O 148963101 WWWYKSFVWVMVJA-YBEGLDIGSA-N 449.536 4.987 0 1 IJAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3cccc(OCCN(CC)C(C)C)c3)oc2c1 169160689 MCJVHKXPOOEQCI-GOSISDBHSA-N 448.567 4.854 0 1 IJAF CCC[C@H]1OC(=O)[C@]2(S(=O)(=O)c3ccccc3)C/C=C/CCCCCCOCC[C@H]12 169291265 GODWUQFSMDOQGQ-IERPHMJYSA-N 434.598 4.858 0 1 IJAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3c(Cl)cc(Br)cc3[nH]2)cc1 586934923 CZTSHBBWMFCRRJ-JTQLQIEISA-N 442.766 4.723 0 1 IJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3ccc4ncccc4c3[nH]2)C[C@@H]2CCCC[C@@H]21 586962128 UTQMQYFLLBICMP-SSKFGXFMSA-N 432.549 4.806 0 1 IJAF CCc1ccc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@H](C)C3)[nH]c2c1 586968811 QRUSPUMPQPTUEP-IYBDPMFKSA-N 433.581 4.974 0 1 IJAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc(F)c(F)cc2[nH]1 587141804 XEOLXYJQYABELO-QGZVFWFLSA-N 431.867 4.699 0 1 IJAF FC(F)(F)c1cccc2nc(-c3ccc4ncc(I)n4c3)[nH]c12 587186908 ZAZKBHPRGFWXMT-UHFFFAOYSA-N 428.155 4.501 0 1 IJAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2c(Cl)ccnc2[nH]1 587218772 LETPOWNAKDOQEL-MRXNPFEDSA-N 444.919 4.701 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccn1-c1ccc(I)cc1)O2 587385630 DUFSAYVUTHNJKN-IBGZPJMESA-N 444.272 4.679 0 1 IJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(OCC(=O)N3CCCCC3)cc1)CC2=O 587478038 ZJOAYNOJJAMZAD-SANMLTNESA-N 437.536 4.617 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccc(O)cc2OC(=O)[C@H]1c1ccccc1 587494702 ZVBADIOINAJCEN-BVAGGSTKSA-N 430.456 4.614 0 1 IJAF O=C(O)c1cc(I)ccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587505502 MNIYMRPYZGLABK-GOSISDBHSA-N 448.256 4.575 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1COc1cccc(Br)c1 587542207 XSSUAOFNCPALEK-OALUTQOASA-N 427.250 4.564 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]c2nccc(Br)c12 587549846 YMLPBTUMHOVFMD-PXNSSMCTSA-N 437.249 4.734 0 1 IJAF CCOc1ccc(-c2nn(C(=O)c3cc(Cl)ccn3)c(=O)c3ccccc23)cc1OCC 587668244 GOZLYYPREYGGJL-UHFFFAOYSA-N 449.894 4.598 0 1 IJAF CCOc1ccc(-c2nn(-c3ncnc4sccc34)c(=O)c3ccccc23)cc1OCC 587671516 SORNVLHDBQSGHD-UHFFFAOYSA-N 444.516 4.855 0 1 IJAF COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1CN1CCCC1 587768807 WIPKGXNQVSYWJH-FPTDNZKUSA-N 433.365 4.816 0 1 IJAF CCOC(=O)C1CCN(c2ccc([C@@H]3NCCc4cccc(-c5ccccc5)c43)cn2)CC1 962668888 YNCNMVHYWPDJOD-MHZLTWQESA-N 441.575 4.763 0 1 IJAF O=C([C@@H]1Cc2ccccc2[C@@H](c2c(-c3ccc(F)cc3)nc3sccn23)N1)C(F)(F)F 962730509 NVTPJUFCTJEZRJ-WMZOPIPTSA-N 445.441 4.937 0 1 IJAF CCOC(=O)CCC[C@@]1(c2cc(F)ccc2F)NCCc2cc3cccc(OC)c3nc21 963049182 VPJOCDXSSMJXJO-VWLOTQADSA-N 440.490 4.644 0 1 IJAF COc1ccc([C@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1COc1cccc(C)c1C 963508678 KZNVTLCQOFMCFC-HFZDXXHNSA-N 447.531 4.593 0 1 IJAF O=C1[C@@H](N2CC[C@@H](c3ccc(O)cc3)[C@H](F)C2)CCN1Cc1ccc(Cl)c(Cl)c1 1772581726 JHGABUJRIZEJET-WMQCIHAUSA-N 437.342 4.628 0 1 IJAF CCn1c2ccccc2c2cc(C(=O)C(=O)Nc3cc(OC)c(OC)c(OC)c3)ccc21 1772586494 VEWMAPJRGRNEGB-UHFFFAOYSA-N 432.476 4.662 0 1 IJAF Cc1cc(C(=O)NC[C@H]2CC[C@H](Oc3ccnc4c(Br)cccc34)CC2)no1 1772657103 AIJCXGMYMXUYRY-SHTZXODSSA-N 444.329 4.661 0 1 IJAF COc1cc(OCCOc2ccccc2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1 1857600668 CWWLGHWDNVNKPV-UHFFFAOYSA-N 437.477 4.679 0 1 IJAF CC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(SC[C@H](C)O)nc12 1857601250 ONGHZPOIVHRDID-HNNXBMFYSA-N 434.569 4.623 0 1 IJAF CCCn1c2ccccc2c2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21 1857753508 YSYYBOPKEOFULX-UHFFFAOYSA-N 434.561 4.928 0 1 IJAF COc1cccc2oc3c(Cc4ccc5c(c4)OCO5)[nH]c(-c4nccs4)c3c(=O)c12 1857763515 FORYFLGEOPRAPE-UHFFFAOYSA-N 432.457 4.726 0 1 IJAF O=C(O)C[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C[C@H]1Cc1nc2ccccc2[nH]1 2356302658 KWOAKMBWFCPRRK-DLBZAZTESA-N 431.458 4.737 0 1 IJAF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@]2(O)C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 2356459160 ARFRYDAESWEWTO-VUEIABNJSA-N 446.672 4.611 0 1 IJAF CCOC(=O)OC[C@@H]1O[C@@H](c2ccccc2)C=C[C@H]1Oc1ccc2oc(=O)cc(C)c2c1 8019233 SPJFYKLOOCXPLT-MZYLBHOOSA-N 436.460 4.718 0 1 IJAF C[C@@H]1CC(C)(C)N(C(=O)CN2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc21 22941330 IHQUTAVKEAOLLM-LJQANCHMSA-N 426.004 4.777 0 1 IJAF COc1ccc2c(c1)c(CN1CCOCC1)c(C)n2C(=O)c1cccc(Cl)c1Cl 26378848 SLCLZBDMTJODDZ-UHFFFAOYSA-N 433.335 4.786 0 1 IJAF CCc1ccc(NC(=O)Cc2cs/c(=N\c3ccc(Br)cc3F)n2C)cc1 29124802 MCFIJQWSRRVCDK-GFMRDNFCSA-N 448.361 4.964 0 1 IJAF COc1cccc(CN2CCC(N3CC(c4ccccc4)(c4ccccc4)NC3=O)CC2)c1 34802136 UUGHVUGONUOFJE-UHFFFAOYSA-N 441.575 4.629 0 1 IJAF COc1cccc(CCc2ccccc2OCCN2CCN(c3ccccc3OC)CC2)c1 40863969 XSDFRRJDAYISQR-UHFFFAOYSA-N 446.591 4.690 0 1 IJAF in-vitro COc1ccccc1NC(=O)[C@H](Oc1cccc2sc(C(=N)N)cc12)c1ccccc1 45357395 GDNFCRISLXZPOR-JOCHJYFZSA-N 431.517 4.953 0 1 IJAF COc1ccc([C@@H]2[C@@H](c3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1OC 72120593 PGEFGLXKOBCRQB-DNQXCXABSA-N 449.503 4.601 0 1 IJAF C[C@]1([C@@H](O)c2ccc(Cl)cc2)NC(=S)N(c2ccc(Cl)c(C(F)(F)F)c2)C1=O 72141079 UVLIOINDOJOVES-WMLDXEAASA-N 449.281 4.726 0 1 IJAF O=C(Nc1ccc(C(F)(F)F)c(F)c1)N1CC=C(c2ncc(CO)cc2Cl)CC1 141059798 YGDXXXKTVMDNOC-UHFFFAOYSA-N 429.801 4.706 0 1 IJAF OCc1cc([C@H](O)CNCCc2ccc(Nc3cccc4ccccc34)cc2)ccc1O 169351229 CLTBGAMZCOOWSZ-HHHXNRCGSA-N 428.532 4.647 0 1 IJAF CCOC(=O)C1=C(c2ccccc2)N=C(C)[C@@H](C(=O)OCC)[C@H]1/C=C/c1ccccc1OC 169715044 VLRKKTRNECQIKS-GWHMAVBBSA-N 447.531 4.953 0 1 IJAF C[C@@H]1Cn2c(nnc2-c2ccc(F)cc2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl 473105926 UJTOQBQDAYTWPS-LLVKDONJSA-N 438.812 4.801 0 1 IJAF 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169710686 LNXKYQKFNWKJHK-CTNGQTDRSA-N 449.576 4.874 0 1 IJAF Cc1cnc(N)c(/C=C\c2cncc(C(=O)NCCc3ccc(Cl)cc3Cl)c2)c1 206769134 SMDWWXOIEBDGIP-IHWYPQMZSA-N 427.335 4.817 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCN(C(=O)OC(C)(C)C)[C@@H](Cc3ccccc3)C1)O2 587393141 GHYIBELPEZLKSD-SIBVEZHUSA-N 436.552 4.923 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1sc(N2CCCC2)nc1Cl 587615485 XEUYBAYBHOVSJD-CRAIPNDOSA-N 428.897 4.805 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(Cc3cccc(Br)c3C2)N1 587682769 NJKFEVCRZFHJRX-YPMLDQLKSA-N 425.139 4.879 0 1 IJAF COc1cc(SC)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587841921 COYLNWHQWVOWOW-GIGQVBGESA-N 426.351 4.951 0 1 IJAF Cc1[nH]c2c(c1C(=O)O)[C@@]1(CC(C)(C)C2)c2cccc(F)c2CCN1[C@@H]1CCSC1 962707004 MZCDELOPLUYBAJ-OYLFLEFRSA-N 428.573 4.740 0 1 IJAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@](c2ccc(F)cc2)(c2ccccc2Br)N1 962920890 MYYDNXHBZQWDQO-UGKGYDQZSA-N 444.275 4.618 0 1 IJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](c2cccc(N)c2)(c2ccc(OC)c(OC)c2)N1 962950381 MSUDXENOKWRUAT-NFQMXDRXSA-N 427.548 4.984 0 1 IJAF Cc1ccnc([C@]2(c3ccc(Cl)cc3)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1 962967710 BVALVJZFMUQSJE-VGSWGCGISA-N 449.284 4.866 0 1 IJAF CCOC(=O)CCCCC[C@@]1(c2cccc(Cl)c2)NCCc2c(C(=O)O)cccc21 963118433 CNLHFHUAKCXRBS-DEOSSOPVSA-N 429.944 4.941 0 1 IJAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@](c2ccccc2)(c2ccccc2-n2cccc2)N1 963239650 XWSPVVUTJXUIIE-LITSAYRRSA-N 445.522 4.916 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(c1ccccc1)C(OC)(OC)c1ccccc1 963606604 IOTIFUYBPAFQII-SIBVEZHUSA-N 433.548 4.627 0 1 IJAF O=C1CCc2cc(OCCCN3CCN(c4cccc5sccc45)CC3)cc(F)c2N1 1772603074 VGMMKAWLAFTFHD-UHFFFAOYSA-N 439.556 4.516 0 1 IJAF COc1ccc(Br)c(CC2CCN(CCc3ccc(OC)c(OC)c3)CC2)c1 1772615309 NFHCKKZNGNFTBJ-UHFFFAOYSA-N 448.401 4.972 0 1 IJAF O=C(/C=C/c1cccnc1)NCCCc1ccc(CNCCc2c[nH]c3ccccc23)cc1 1857618248 AFRFTBBIFSGZDK-BUHFOSPRSA-N 438.575 4.657 0 1 IJAF O=C1/C(=C/c2cccn2Cc2ccc(F)cc2)CC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34 1857653913 ATLUUFGOACMOPN-BFZMEKTASA-N 433.571 4.554 0 1 IJAF CNC(=O)c1ccc(Sc2ccc(NC(=S)Nc3ccc(F)c(F)c3)cc2)nc1 1857756419 ZKRNTZHZIFFHKP-UHFFFAOYSA-N 430.505 4.680 0 1 IJAF C[C@]12CO[C@H](c3ccc(O)cc3)O[C@@H]1CC[C@]1(C)[C@@H]2CC[C@H]2C[C@H]3C[C@]21CC[C@@]3(O)CO 2356720131 QXXWIRGFTIMWGL-OLTJZPOJSA-N 442.596 4.552 0 1 IJAF CCc1cccc(C)c1NC(=O)CCCN1C(=O)[C@@H](c2ccccc2)Oc2cccnc21 8588991 SMMMIHGILTVSLZ-XMMPIXPASA-N 429.520 4.838 0 1 IJAF CCOc1ccc(-c2c(C)nn3c(C)c(C(=O)NCc4ccc(C)o4)cnc23)cc1OCC 8604441 RDWYTIAQFMZOAK-UHFFFAOYSA-N 448.523 4.642 0 1 IJAF O=C1c2ccc(Br)cc2-[n+]2ccc3c([nH]c4cc(Br)ccc43)c21 15214344 NNZHXOZBTTWVAU-UHFFFAOYSA-O 429.091 4.667 0 1 IJAF C[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)NCc4ccccc4)nc3[C@@H](C)[C@H]21 25187939 HAYLXMJXGUPQAZ-WEAZXHDBSA-N 439.581 4.718 0 1 IJAF O=C(Nc1ccc2nccnc2c1Br)c1ccc(C(=O)c2ccccc2)cc1 28568283 RCIRXMZFSPJHOX-UHFFFAOYSA-N 432.277 4.876 0 1 IJAF CCOP(=O)(OCC)[C@H](Cc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(C)cc1 31904826 GJASHCSKGPMDQN-LJQANCHMSA-N 445.905 4.762 0 1 IJAF 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C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@@]5(C)[C@@H]4CC(=O)[C@]23C)O[C@@]12CC[C@@H](C)CO2 253987035 QOLRLLFJMZLYQJ-VMTOSOLYSA-N 430.629 4.973 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](CO)CO2 255250220 NZQMLFKQRZBSPM-WVGASEPLSA-N 430.629 4.686 0 1 IJAF CCCCCCC1=NO[C@H](c2cccc(OCC)c2)[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 299877430 HGXYZSWOCUJRAI-UBFVSLLYSA-N 438.568 4.949 0 1 IJAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(C(F)(F)F)c2[nH]1 586937724 NAVRKSJLSABNAM-OAHLLOKOSA-N 431.867 4.911 0 1 IJAF CC(=O)N[C@@H](Cc1nc2cccc(Br)c2[nH]1)c1ccc(Br)cc1 586984091 CERVZRSGNZKCJN-HNNXBMFYSA-N 437.135 4.508 0 1 IJAF COc1cccc(OC(=O)Cc2nc3ccc(O)c4c3c(c2C)-c2ccccc2C4=O)c1 586990114 AEGMXUHWOZODNJ-UHFFFAOYSA-N 425.440 4.617 0 1 IJAF CCOC(=O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c2c1 587024502 AVDPPZNJAWPBFG-HBGVWJBISA-N 437.565 4.876 0 1 IJAF FC(F)(F)c1ccc(-c2nc3cc4cn[nH]c4cc3[nH]2)c(I)c1 587179557 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439.369 4.595 0 1 IJAF CCOC(=O)[C@]1(c2ccc(Br)cc2C)c2ccc(F)cc2C[C@@H]2CCCN21 963114144 RYCIHUMTPCPTMY-AVRDEDQJSA-N 432.333 4.724 0 1 IJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@H]2c1cc(Cl)cc(I)c1 963629143 AIDRGDOWJVXQFK-MGNBDDOMSA-N 443.712 4.585 0 1 IJAF CCc1ccc(CN2CCC(C(=O)NC(C)(C)C)CC2)cc1NC(=O)c1ccc(F)cc1 1772642306 HHVVQUQPRSWLHM-UHFFFAOYSA-N 439.575 4.767 0 1 IJAF CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)[C@@H](C)c2ccc3c(c2)CCO3)CC1 1911577974 QBPFGFGLFIWATB-INIZCTEOSA-N 447.501 4.692 0 1 IJAF C[C@@H]1CN=C(C(=O)[C@@H](C)[C@@H]2[C@H](O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C1 2356385452 OENGBQNNEVGXFX-QOZURCBASA-N 427.629 4.583 0 1 IJAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(-c4cccnc4)nc3[C@H](C)[C@@H]2[C@H]1O 2356683764 DKHCWJDFSTXHHK-RJBTWOJNSA-N 441.641 4.763 0 1 IJAF CC(=O)OC[C@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356708347 MBYFFXYPNVJEFW-YBKQAGBYSA-N 432.601 4.811 0 1 IJAF COc1ccccc1-c1onc(-c2ccccc2Cl)c1C(=O)N[C@H]1CCCC[C@H]1O 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NEWPXDOYLDDAMC-PVHODMMVSA-N 444.550 4.558 0 1 IJAF O=C1CCCC2(CCN(c3nnc(-c4ccccc4)o3)CC2)N1Cc1cccc2[nH]ccc12 96173175 JLTNLZCXGDESDF-UHFFFAOYSA-N 441.535 4.770 0 1 IJAF O=C1OC[C@H](c2cccc(N3CCN(c4ccccc4)CC3)c2)N1c1ccc2nc[nH]c2c1 116194548 ALESAWAFANYGAL-RUZDIDTESA-N 439.519 4.587 0 1 IJAF C[C@H](Oc1cc(F)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1)c1ccccc1 148205633 UQZWANPYQUOQKJ-INIZCTEOSA-N 433.439 4.824 0 1 IJAF Cc1c(Br)c(C)c2c(c1Br)O[C@H](C(F)(F)F)C(C(=O)O)=C2 217527590 MHGZSKAUAPUHJN-NSHDSACASA-N 430.014 4.620 0 1 IJAF O=C(CC(F)(F)F)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 261176963 VBNZKUKNBGOHDO-SAABIXHNSA-N 440.506 4.612 0 1 IJAF CC(C)(C)OC(=O)Nc1nc(Cc2nc3cc(Br)cc(F)c3[nH]2)cs1 587019254 KNXGERYRLQZSQA-UHFFFAOYSA-N 427.299 4.859 0 1 IJAF Fc1cc(Cc2nc3cc(I)cnc3[nH]2)ccc1-c1ccccc1 587144894 FQRYBPPCTCTSOD-UHFFFAOYSA-N 429.236 4.959 0 1 IJAF C[C@@]1(c2ccc(N3CCCC3)nc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330916 GGDOHSGPSKLDMM-RDGATRHJSA-N 436.458 4.940 0 1 IJAF COc1cc2c3c(c1)OC1(CCN(c4ncc(C(F)(F)F)cc4Cl)CC1)[C@@H](C2)C3=O 587421400 KMXMRMZBJMOCFY-AWEZNQCLSA-N 438.833 4.549 0 1 IJAF CCOC(=O)[C@@H](Cc1ccc(C(C)(C)C)cc1)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443595 WJVZXQMKIGGISV-LGVUCKNBSA-N 436.548 4.921 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1csc(Br)c1Br)[C@@H](C2)C3=O 587454313 YCZBQRJTOLLACC-RMLUDKJBSA-N 430.117 4.770 0 1 IJAF O=C1C[C@@H](c2ccc3c(I)n[nH]c3c2)Oc2c1ccc1c2CCCC1 587507876 UOCHWZQLJNKHAT-SFHVURJKSA-N 444.272 4.753 0 1 IJAF CCOC(=O)[C@]1(c2ccc3c(c2)CCCC3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587597856 SEZYROGFYLELFN-YIXXDRMTSA-N 444.483 4.691 0 1 IJAF O=C(c1ccccc1OCc1ccc(Cl)cc1)n1ncc2ccc(Cl)cc2c1=O 587651274 GKDLZAPGDAZBJA-UHFFFAOYSA-N 425.271 4.971 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]c3ncc(Br)cc23)N1 587684898 QKOIHJKAKFOYNU-VPTHRUTESA-N 439.126 4.851 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccn3cc(Br)nc23)N1 587685954 UXVFVNCKFYFUAT-XXFAHNHDSA-N 439.126 4.622 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc[nH]2)(c2cc(Cl)ccc2N)N1 587695969 KHWBMYJDEHBSKI-BIBXISHDSA-N 434.740 4.978 0 1 IJAF CCOC(=O)C[C@@]1(c2ccccc2Cl)N[C@H](C)Cc2cc(Br)c(F)cc21 587699326 SEGBBJQAUJEPIT-ODXCJYRJSA-N 440.740 4.973 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Cl)ncnc2N2CCCCC2)N1 587706926 SOYFSXTWXWUZJS-GTNSWQLSSA-N 439.760 4.646 0 1 IJAF CCN(C)C(=O)Oc1cccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587740826 KRPZXXZZKIBNIU-ASSNKEHSSA-N 435.337 4.836 0 1 IJAF CC(C)NC(=O)Nc1ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587755361 NUMSVNLDZPRSNY-YEJXKQKISA-N 434.353 4.916 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(CCC(=O)c2ccccc2)N1 587827600 LCWFGSXXODQLHW-RCDICMHDSA-N 448.332 4.846 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](/C(Br)=C/Nc2nccs2)N1 587852799 JDNULTIUWJUJDD-YIQUAXFISA-N 447.171 4.968 0 1 IJAF CCOC(=O)[C@H](C(C)C)[C@@]1(Cc2ccccc2)NCCc2cc3cccc(OC)c3nc21 963054515 HRNAYKDDPXJZCU-WNCULLNHSA-N 432.564 4.662 0 1 IJAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@]2(CCCc3ccc(Cl)nc32)N1 963185792 QDZWZCQPZZFNPI-SGTLLEGYSA-N 431.241 4.586 0 1 IJAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@]2(CCCCc3ccc(Br)cc32)N1 963218028 BMGXHMLPHYTYAT-GMAHTHKFSA-N 437.337 4.566 0 1 IJAF Cc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2nc([C@H](O)CCO)[nH]c12 1772589024 YBSGFKSXLCHYRE-OAQYLSRUSA-N 428.492 4.774 0 1 IJAF Cc1c(-c2nnc(-c3cnn(-c4ccccc4)c3C)c3nocc23)cnn1-c1ccccc1 1772658037 OKSHVLRZKYTEIZ-UHFFFAOYSA-N 433.475 4.940 0 1 IJAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@@H]1[C@H]2C 2356504706 BQNMOLSYHYSCMS-DBRNZKQBSA-N 432.645 4.765 0 1 IJAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O[C@@]12CC[C@@H](C)CO2 2356588106 IVURHZJIYJKPLX-QXURZDIESA-N 432.645 4.765 0 1 IJAF CN(C(=O)c1cccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1)C1CCCCC1 61958631 YHSLGCOVOKJNHX-UHFFFAOYSA-N 443.588 4.677 0 3 IJAF CCOC(=O)c1ccccc1NC(=O)c1sc2ncnc(N3CCC(C)CC3)c2c1C 2924550 SKKBGCLFHGRDHL-UHFFFAOYSA-N 438.553 4.665 0 1 IJAF O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)CN(c1ccncc1)C2 3955810 UCRVBMDMMQNGEE-UHFFFAOYSA-N 443.391 4.862 0 1 IJAF CCCCCCC1=NO[C@@H](c2ccccc2)[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 4215476 HCYRQDPDRNMJOF-NNWRFLSQSA-N 443.588 4.826 0 1 IJAF COc1cc(O)c2c3c1OC(C)(C)[C@H]3Cc1c-2oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3 13414448 HKEMUQOOVFTSNA-ZDUSSCGKSA-N 448.471 4.875 0 1 IJAF endogenous,in-man CCCc1c(C(=O)OCC)c2c3c(ccc2n1C)O[C@@H]1c2ccc(OC)cc2CCN1C3 13474848 QHLINTGFIHRERO-RUZDIDTESA-N 434.536 4.765 0 1 IJAF O=C1c2ccccc2N(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)N1Cc1ccccc1 26944947 CYZLBXSUXFXMPY-UHFFFAOYSA-N 446.450 4.613 0 1 IJAF CSCC[C@H](NC(=O)c1ccc(/C=C/c2cncnc2)cc1-c1ccccc1C)C(=O)O 27765788 SDOSQMQIXOUHSQ-MNQSQUENSA-N 447.560 4.559 0 1 IJAF CN1CCN(c2ncc(-c3ccc(C(F)(F)F)cc3)c(N[C@@H]3C[C@@H]4CC[C@H]3C4)n2)CC1 28824800 CHABDEWTFOQCNZ-OXFYSEKESA-N 431.506 4.515 0 1 IJAF COc1c(C)cc(C(=O)Nc2cc(Br)c(O)c(Br)c2)cc1C 40972904 CPMQCKNSDNXZKA-UHFFFAOYSA-N 429.108 4.795 0 1 IJAF COc1ccc2ncn(-c3ccc(C(N)=O)c(OCc4ccccc4C(F)(F)F)c3)c2c1 45189930 CVBAMKNFQQJEIV-UHFFFAOYSA-N 441.409 4.731 0 1 IJAF COc1ccc(-n2c(=S)[nH]c3cc(C(=O)Nc4cccc(C)c4)ccc3c2=O)cc1OC 45374871 WBHYTTOQTGEHPI-UHFFFAOYSA-N 447.516 4.626 0 1 IJAF O=C(O)C[C@H](Cc1nc2cc(I)ccc2[nH]1)c1cccc(Cl)c1 72142924 CNMVTZHFKYJUKX-NSHDSACASA-N 440.668 4.622 0 1 IJAF CO/C=C(/C(=O)OC)c1ccccc1COc1nc2ccc(C)cc2nc1C(F)(F)F 95921153 GJLNLJPTCNQCFH-FOWTUZBSSA-N 432.398 4.696 0 1 IJAF in-vitro Clc1cccc(CN2CCN(c3nc4ccccc4nc3Nc3cccnc3)CC2)c1 144166775 CUBCBDKOTZUSIH-UHFFFAOYSA-N 430.943 4.744 0 1 IJAF COc1ccc(CCNC(=O)c2cccnc2Oc2ccc(Nc3ccccn3)cc2)cc1 148022825 HWQRETSQHMQIBT-UHFFFAOYSA-N 440.503 4.994 0 1 IJAF CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 256457398 SBSXXCCMIWEPEE-UTYSSPDMSA-N 448.688 4.835 0 1 IJAF endogenous,in-man O=C(O)c1cccnc1SCc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 586966917 LDLGHNCCZCXJLS-UHFFFAOYSA-N 432.221 4.730 0 1 IJAF O=C(Nc1ccc(Cc2nc3c(F)cnc(Cl)c3[nH]2)cc1)c1ccc(Br)o1 587008840 YZEPLGQWNRJHCC-UHFFFAOYSA-N 449.667 4.949 0 1 IJAF CCOC(=O)c1ccc2nc(-c3ccc(=O)n(Cc4ccc(Cl)cc4Cl)c3)[nH]c2c1 587053189 BBDRCYRMONJMAK-UHFFFAOYSA-N 442.302 4.923 0 1 IJAF C[C@@]1(CC(=O)Nc2ccc(Cl)cn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337251 ZXGBZEIFBAMFGJ-GMAHTHKFSA-N 440.858 4.726 0 1 IJAF Oc1nc(O)c2ccc(-c3ccc(Oc4ccc(F)cc4Br)cc3)nc2n1 587368019 GMNUNWRUKKPRNA-UHFFFAOYSA-N 428.217 4.797 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](CCc1ccccc1)(c1ccccc1OC[C@H]1CO1)O2 587413150 QCDUEPLOTINCLY-NFQMXDRXSA-N 429.516 4.848 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccc(O)cc2OC[C@H]1c1ccc(O)cc1 587492501 QXSAYBWTOLOJTH-LVXARBLLSA-N 432.472 4.793 0 1 IJAF O=C1C[C@H](c2c(Br)cnn2[C@@H]2CCCCO2)Oc2c1ccc1c2CCCC1 587495666 FEVMEILTBCSKMK-MOPGFXCFSA-N 431.330 4.930 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccc(Cl)cc1)c1cnccn1 587550961 ZRVZIEZRTISJMX-XUZZJYLKSA-N 430.847 4.741 0 1 IJAF CC1(C)CN(c2cccc([C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2)C1=O 587584631 ZPGWDRAQHAVBKM-QFQXNSOFSA-N 429.472 4.642 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(C(=O)O)c1cc(Cl)sc1Cl 587615843 ZFMQYHYQCDHVQO-LIRRHRJNSA-N 437.256 4.702 0 1 IJAF CCOC(=O)[C@]1(c2ccc(Cl)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587703608 RDHNPUOVRFLGFR-NSPYISDASA-N 426.713 4.583 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCN(C(=O)OC(C)(C)C)[C@@H]2C)N1 587769135 XENDLEDFNYHQDQ-VFGMZZLHSA-N 427.358 4.737 0 1 IJAF COc1cc(OC)c([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C(C)=O 587807871 OIHIPRSDIUMGIW-WSVYEEACSA-N 436.321 4.606 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccc2nc(NN)sc2c1 587866586 GSUOYSFAJMPJJV-UHFFFAOYSA-N 447.442 4.551 0 1 IJAF Cc1cc2c(cc1F)[C@@](Cc1ccncc1)(C1CCN(C(=O)OC(C)(C)C)CC1)NCC2 962095887 XHVKRFVYYXGWCA-AREMUKBSSA-N 439.575 4.760 0 1 IJAF CN1CCN(Cc2ccccc2[C@@]2(C3CCC3)c3c(F)cccc3C[C@@H]3CCCN32)CC1 963101613 DWEWAQWSXVFJKE-CUBQBAPOSA-N 433.615 4.637 0 1 IJAF CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1cc(Br)c(OCC(=O)O)c(OC)c1 963230389 PJBYREJNZBWBKO-LHSJRXKWSA-N 448.357 4.667 0 1 IJAF CC(C)/C=C/C(=O)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1 1857745508 NKLTUJIMQNALKV-IHHMQQGQSA-N 444.535 4.642 0 1 IJAF COc1c(Cl)cc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1Cl 592940 IYTBFRVLHPFFOH-UHFFFAOYSA-N 431.728 4.912 0 1 IJAF O=C(N[C@@H]1CCCC[C@@H]1O)c1c(-c2ccccc2F)noc1-c1c(F)cccc1Cl 776980 OGWFRXZISNBGLO-SJORKVTESA-N 432.854 4.974 0 1 IJAF CCc1ccc([C@H]2CN3C(=O)CN(C4CCCC4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2138503 URJUEIZDCMMAJU-SKCUWOTOSA-N 441.575 4.704 0 1 IJAF biogenic COCCCN[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCc3ccccc3F)cc21 2489408 DNARBKHRUGSGQO-QHCPKHFHSA-N 440.559 4.908 0 1 IJAF Cc1c(C(=O)N(Cc2ccccc2)C(C)C)oc2ccc(S(=O)(=O)N3CCCC3)cc12 3046854 LVQWMJODFYRDFR-UHFFFAOYSA-N 440.565 4.577 0 1 IJAF CCCCOC1=C(C(=O)O)[C@H](c2ccc3c(c2)OCO3)Oc2cccc(OCCC)c21 13473360 MNYWXVVCKDPRDV-QFIPXVFZSA-N 426.465 4.950 0 1 IJAF O=c1ccc2cnc(Nc3ccc(N4CCC(CCCO)CC4)cc3)nc2n1C1CCCC1 13641475 XMFLYAAMACXUHD-UHFFFAOYSA-N 447.583 4.639 0 1 IJAF CCCCNC(=O)C(C)(C)c1cn2cc(-c3csc4ccccc34)nc(CCCN)c2n1 27850285 OJXJSFDGWYHZTK-UHFFFAOYSA-N 449.624 4.696 0 1 IJAF COc1cc(Nc2nc(-c3cc(C(=N)N)sc3SC)cs2)cc(OC)c1OC 28007529 VCMYKMXIDILKGK-UHFFFAOYSA-N 436.584 4.647 0 1 IJAF COc1ccc(CN2CCO[C@@]3(C2)CC(C)(C)Oc2ccc(Br)cc23)cc1 40379649 CAUAOHQATUUXHP-JOCHJYFZSA-N 432.358 4.747 0 1 IJAF CCCC[C@@H](/C=C1/C[C@](CO)(COC(=O)c2ccc(C(F)(F)F)cc2)OC1=O)CC 40891692 DFKOVQVZRMOBBJ-FOIWNUPJSA-N 428.447 4.683 0 1 IJAF Cc1csc(NC(=O)c2cc(Oc3cccc(S(C)(=O)=O)c3)cc(OC(C)C)c2)n1 40939303 CRYYJJWVCVRMJC-UHFFFAOYSA-N 446.550 4.687 0 1 IJAF O=S(=O)(CC1=NCCO1)c1c(-c2ccc(Cl)cc2)noc1-c1ccc(Cl)cc1 72118915 GRDUYFHDZLSUOJ-UHFFFAOYSA-N 437.304 4.518 0 1 IJAF CCCc1ccccc1OC[C@H](O)COc1ccc(/C=C2\SC(=S)N=C2O)cc1 73199143 KJDYLMKAHXVKSK-SYERDGIWSA-N 429.563 4.787 0 1 IJAF Cc1ccc(-c2nc3c(NCCCc4ccccc4)ncnc3n2CC[C@@H]2CCCN2C)o1 82179947 IWAAVQIPLDMUAL-NRFANRHFSA-N 444.583 4.924 0 1 IJAF CCC1C[C@H]2C(=O)[C@H](C1)[C@H](c1ccc(OC)c(OC)c1)N[C@@H]2c1ccc(OC)c(OC)c1 102998707 WKYUVQWNAQPXMN-CHJMHDJKSA-N 439.552 4.728 0 1 IJAF COc1ccccc1[C@H]1[C@@H](C(=O)C2CC2)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695424 FZKBOBXQDJXVGR-VXKWHMMOSA-N 431.513 4.676 0 1 IJAF CC[S@@](=N)(=O)Cc1cc(F)cc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1 206903037 OAAHCIALZYFQLH-SSEXGKCCSA-N 436.459 4.880 0 1 IJAF C[C@@H]1c2ncn(-c3ncccc3F)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl 218543450 UGDRWAKRKFUNEE-LLVKDONJSA-N 438.812 4.838 0 1 IJAF COc1c(C(C)C)cc2c(c1OC(C)=O)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC2=O 238755509 SRLXGSFGZBQLOH-RLSLOFABSA-N 430.541 4.956 0 1 IJAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@H]1[C@@H]2C 255220355 IVURHZJIYJKPLX-QBWFHXNLSA-N 432.645 4.765 0 1 IJAF FC(F)(F)c1cnc2[nH]c([C@H](c3ccc(Br)cc3)N3CCCC3)nc2c1 586985256 MGUNBRGQZYVLOE-HNNXBMFYSA-N 425.252 4.924 0 1 IJAF CC(C)(C)OC(=O)N1C[C@H]2c3nc4ccc(O)c5c4c(c3C[C@H]2C1)-c1ccccc1C5=O 586988845 XOHYQYRMQNEAHY-SUMWQHHRSA-N 428.488 4.658 0 1 IJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3c(F)cnc(Cl)c3[nH]2)c1 587049718 UOWDEVLTZFTMNN-SREVYHEPSA-N 436.274 4.794 0 1 IJAF COC(=O)c1cc2[nH]c(-c3ccc(-c4ccc(C(=O)O)cc4C)cc3F)nc2cc1OC 587144039 FLEOHVHVHMWSOX-UHFFFAOYSA-N 434.423 4.838 0 1 IJAF COc1cc2c3c(c1)O[C@](CSc1nc(C)c(C)[nH]1)(c1c[nH]c4ccccc14)[C@@H](C2)C3=O 587452744 OYBPEZZSKYIEKY-BVZFJXPGSA-N 445.544 4.952 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1ncc(Br)cc1Br)CC2=O 587459619 YTQUHOOAKQTAKI-HNNXBMFYSA-N 441.119 4.971 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(Cl)cnc1Br 587548155 SLTAVGJFYVKRKT-QAPCUYQASA-N 432.657 4.906 0 1 IJAF COc1ccc(-c2nnc(-c3ccc4nc(CCOc5ccc(C=O)cc5)[nH]c4c3)o2)cc1 587566285 FCOSAQYIOZBKOB-UHFFFAOYSA-N 440.459 4.723 0 1 IJAF COCCc1c([C@H](C)NC(=O)OC(C)(C)C)[nH]c2c1c(Br)cc1n[nH]cc12 587622629 FBEGHQQIBSOZEA-JTQLQIEISA-N 437.338 4.581 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)Nc2ccccc2)(C(F)(F)F)N1 587705053 KXNAWDVOLSOUTB-VOJFVSQTSA-N 445.254 4.909 0 1 IJAF CCOC(=O)C[C@]1(c2ccc(F)cc2F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587724210 FYBYFRJAOLHAJH-PRWKNARSSA-N 442.275 4.597 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccnc2NC(=O)OC(C)(C)C)N1 587742778 MNYISKCITHCDQS-APPDUMDISA-N 436.325 4.954 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)O)(c2ccc3c(c2)CCC3)N1 587829186 QYASYVXTEVEJAN-WHEQGISXSA-N 432.333 4.720 0 1 IJAF COc1ccccc1-c1cc(O)n(C[C@H](c2cccc(Br)c2)N(C)C)c1O 587938923 FYADOPLAUSXMLV-GOSISDBHSA-N 431.330 4.640 0 1 IJAF Cc1c([C@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cnn1-c1ccc(Cl)cc1 962672957 UNWAQOHVWKBREZ-RCZVLFRGSA-N 446.938 4.570 0 1 IJAF Cc1csc([C@@H]2NCCc3c(Cl)cc(Cl)cc32)c1S(=O)(=O)c1ccccn1 963126272 WGNFEDDGCQSVSC-QGZVFWFLSA-N 439.389 4.826 0 1 IJAF Cc1ccc([C@@]2(c3cncn3C)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cn1 963833926 ZCNZJAFDDRKJDR-NDEPHWFRSA-N 449.558 4.621 0 1 IJAF COc1ccc(COc2cccc(OCc3ccc(CN4CCC[C@@H]4CO)cc3)c2)cc1 1857549374 UGXWJQXYHJYBSC-XMMPIXPASA-N 433.548 4.810 0 1 IJAF CC(C)(C)c1noc(-c2cc(Br)ccc2F)c1C(=O)N[C@@H]1CCCC[C@@H]1O 775496 CWGZEDUBEUATQP-CABCVRRESA-N 439.325 4.574 0 1 IJAF COc1ccc(C2(Cc3ccncc3)[C@@H](O)c3ccccc3[C@@H]2O)cc1OC1CCCC1 13781553 LSWNZMZTDGNNNF-UIOOFZCWSA-N 431.532 4.673 0 1 IJAF CNCCCN(C)c1cccc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1 28639311 UWQPUJJRPXYRID-UHFFFAOYSA-N 444.992 4.542 0 1 IJAF COc1cccc(Cn2nc(-c3ccccc3)c(Cc3ccc4c(c3)OCO4)c2C(=O)O)c1 28764028 FNTQOHODKUIKDA-UHFFFAOYSA-N 442.471 4.625 0 1 IJAF O=C(N/C=C/c1ccc(F)c(F)c1)[C@H](c1csc2ccc(Cl)cc12)P(=O)(O)O 38309791 PITXXAVRRFWMAI-RTRPANQVSA-N 443.795 4.839 0 1 IJAF COc1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(Cc1ccc(F)cc1)C2 40393267 QMXPMYKXLRRXLH-UHFFFAOYSA-N 446.453 4.974 0 1 IJAF CCc1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)ccc34)cc2OC)no1 84618664 SXAVOOSGLYHVJW-UHFFFAOYSA-N 433.464 4.776 0 1 IJAF COC(=O)N1C=CC([C@H]2C(C(=O)OCC(C)C)=C(C)N=C(C)/C2=C(/O)OCC(C)C)=CC1 100050525 LNZXOUQQTVVMFX-OBVHCKHUSA-N 446.544 4.515 0 1 IJAF Cc1ccc(NC(=O)c2ccc(C(=O)O)cc2)cc1Nc1nccc(-c2cccnc2)n1 147764370 KZCFHPROJPFJQE-UHFFFAOYSA-N 425.448 4.541 0 1 IJAF O=C(NCC1(c2ccc(Cl)nc2)CCC(F)(F)CC1)[C@@H]1CCCc2ncsc21 223926673 JNESFIKVNXBWSS-CQSZACIVSA-N 425.932 4.875 0 1 IJAF COc1ccc(-c2nc3sccn3c2Nc2cc(OC)c(OC)c(OC)c2)cc1O 473172875 ZVIFWAUQIIBRKP-UHFFFAOYSA-N 427.482 4.546 0 1 IJAF Cc1cc2c(Br)ccc(-c3nc4ccc(CN5CCOCC5)cc4[nH]3)c2o1 587003430 JVTWVCVJLLQDHQ-UHFFFAOYSA-N 426.314 4.879 0 1 IJAF COc1ccc(NS(=O)(=O)c2ccc3[nH]c(-c4ccc(Cl)c(Cl)n4)nc3c2)cc1 587085057 XQOWJMDRFLKMAX-UHFFFAOYSA-N 449.319 4.741 0 1 IJAF O=C(CSCc1nc2cc(Br)cnc2[nH]1)Nc1ccc(C(F)(F)F)cc1 587114787 ZIKAXUKYLSGQEA-UHFFFAOYSA-N 445.264 4.611 0 1 IJAF Cn1nc(-c2nc3nc(Cl)ccc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587131063 UJRKDDMSICTUEY-UHFFFAOYSA-N 426.814 4.828 0 1 IJAF O=S(=O)(N[C@H](c1ccccc1)c1nc2cc3ccccc3cc2[nH]1)c1ccc(F)cc1 587171438 ZYTBHFHELUCABH-HSZRJFAPSA-N 431.492 4.923 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN(C(=O)OCc3ccccc3)[C@@H](C(F)(F)F)C1)O2 587381519 GLPWCQVQNDAOKP-KNQAVFIVSA-N 448.441 4.645 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(Br)nc1Br)CC2=O 587458505 KBMMMHAZDGPBPW-AWEZNQCLSA-N 441.119 4.971 0 1 IJAF O=C1C[C@@H](c2c(Br)cnn2[C@@H]2CCCCO2)Oc2c1ccc1c2CCCC1 587495669 FEVMEILTBCSKMK-OALUTQOASA-N 431.330 4.930 0 1 IJAF CC(C)(C)OC(=O)N1CCOC[C@@H]1[C@H]1CCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517992 YMHWDUXHMVLGCU-YPCDYVTLSA-N 441.568 4.705 0 1 IJAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(Cl)c1OC(C)=O 587540520 AXLMDGQXPDKTOI-SIKLNZKXSA-N 440.835 4.682 0 1 IJAF COC(=O)c1ccc2c(c1)CCCC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587597379 YYQZLYXCMOSIDD-GJZUVCINSA-N 430.456 4.762 0 1 IJAF CCOc1ccc(-c2nn(C(=O)CCc3cccnc3)c(=O)c3ccccc23)cc1OCC 587670622 GGAKLLQXDSWKQX-UHFFFAOYSA-N 443.503 4.529 0 1 IJAF CC(=O)[C@]1(c2cccc(C(F)(F)F)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587710663 HADDRRHQOGHOQA-MLCYQJTMSA-N 430.239 4.974 0 1 IJAF COc1ccc(-c2ncc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cn2)cc1 587772722 GJHHOKCGHYABNU-MPBGBICISA-N 428.305 4.677 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=S)NCCCN(C)c1ccccc1 587863668 QCOVZMUGRRNUKY-UHFFFAOYSA-N 448.514 4.827 0 1 IJAF C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)cc1 587875313 JICKZUXZROHFFX-HOTGVXAUSA-N 449.482 4.652 0 1 IJAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@](c2c(F)cccc2F)(c2cncc3ccccc23)N1 962909417 XGXHPZLXMJVWRL-WIOPSUGQSA-N 434.417 4.543 0 1 IJAF CCCn1cc([C@@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(C2CC2)n1 963189974 XSQQAEKNMSBDEG-KSSFIOAISA-N 427.854 4.531 0 1 IJAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@](c2cccc(F)c2)(c2cccc(Cl)c2)N1 963220575 DWRGUIHRQXTNII-ILBGXUMGSA-N 432.882 4.918 0 1 IJAF CCCC(=S)NCCCC[C@H](NC(=O)Oc1ccccc1)C(=O)Nc1ccccc1 1772576431 WGKXXIZEWYTERA-FQEVSTJZSA-N 427.570 4.670 0 1 IJAF COc1ccccc1Cc1cc(C)nn([C@@H](C(=O)Nc2ccc(Cl)cc2)C(C)C)c1=O 1857542177 RWQSYCHQVVDEFV-JOCHJYFZSA-N 439.943 4.640 0 1 IJAF CC(C)=CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC(=O)[C@]4(C)[C@H]3CC[C@@]21C 2356549780 KMZNDBXOFNLUAK-IAFZCTMFSA-N 432.645 4.653 0 1 IJAF CCOC(=O)c1cccn1[C@@H]1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2ccccc21 206032998 AZHJAUJGVWWEHQ-FQEVSTJZSA-N 428.410 4.820 0 3 IJAF Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c(Cl)cc2Cl)cc1 4162659 UZAVOHZXSUOFEX-UHFFFAOYSA-N 427.353 4.729 0 1 IJAF O=C(CN1C(=O)C(c2ccc(F)cc2)=NC12CCCCCC2)Nc1ccccc1Cl 8614244 JCWRMNCGNLXZFW-UHFFFAOYSA-N 427.907 4.800 0 1 IJAF O[C@H](CN1CCN2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1)c1ccc(F)cc1 29056433 FESQDZTUIIZPPV-GMQQYTKMSA-N 430.567 4.840 0 1 IJAF Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cnc(Oc3cccnc3C)cn1)CC2 29488020 GUOPFGOTTDDCFQ-UHFFFAOYSA-N 429.402 4.894 0 1 IJAF CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23C[C@H]4C[C@H](CC(CC(=O)O)(C4)C2)C3)cc1 40914108 VDXLLEOUOOXMHS-VWDFCYPOSA-N 446.551 4.663 0 1 IJAF COc1ccc(C2=C(c3cccs3)/C(=C/c3ccc(/C=C/C(=O)O)o3)NC2=O)cc1OC 45385416 YCYJQXYCJMLXOJ-ISIJFTFWSA-N 449.484 4.538 0 1 IJAF COc1ccc2cc3[n+](c4ccn(CCCCCCN)c1c24)CCc1cc2c(cc1-3)OCO2 71340725 DDVDZINYZLLQTI-UHFFFAOYSA-N 444.555 4.562 0 1 IJAF CCC(CC)(CNC(=O)C1CCN(CCc2cccc(OC)c2)CC1)c1ccc(F)cc1 72114814 DFPXHEPZOCDQRP-UHFFFAOYSA-N 440.603 4.963 0 1 IJAF CCCCOCCCNC(=O)c1ccc(CNC(=O)c2coc(-c3ccccc3C)n2)cc1 82069741 VMMMMVGDTKLVQI-UHFFFAOYSA-N 449.551 4.517 0 1 IJAF O=C(NCCC1=CCCCC1)[C@@H]1CCCN(C(=O)c2csc(Nc3ccccc3)n2)C1 82081313 DIPIVZVNHOWFLE-LJQANCHMSA-N 438.597 4.746 0 1 IJAF COc1ccc(CCNc2ncc(C(=O)N3CCCCC3)c(-c3ccccc3F)n2)cc1 82152597 YYURRCXUHPMDJZ-UHFFFAOYSA-N 434.515 4.572 0 1 IJAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)c2cccc3ccccc23)N(C(=O)c2ccco2)C1 82198147 FXYPRKYJCDBHPM-LEDOBFOHSA-N 434.536 4.710 0 1 IJAF COCC(=O)N[C@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1 84707017 ZOEVPGZKQFUFNZ-KRWDZBQOSA-N 446.334 4.822 0 1 IJAF O=C(Nc1ccccc1F)N1CCCCN2[C@H](CO)[C@H](c3ccc(C4=CCCC4)cc3)[C@H]2C1 95874756 WYUKKLYRKKBHOW-TWJOJJKGSA-N 449.570 4.850 0 1 IJAF O=C(Nc1ccccc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1ccccc1Cl 95894567 IMBONEHMXAVFKI-SGNDLWITSA-N 433.939 4.721 0 1 IJAF Cc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c4ccccc4nc-3c2O)cc1 100705610 LCJLNYSXZHSYDV-UHFFFAOYSA-N 445.504 4.567 0 1 IJAF COc1cc([C@@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)OC[C@@H]2CCCO2)ccc1O 104075612 AGWRCUTVMGORFF-AOMKIAJQSA-N 441.524 4.567 0 1 IJAF Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2cccc(Cl)c2F)c2cc[nH]c2c1=O 146356948 NXLMESONDPOGFK-UHFFFAOYSA-N 446.887 4.522 0 1 IJAF CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNCC)c(OC)cc2[C@@H](c2ccccc2)N1 147749010 DAPKRGDHKMXOKB-JWQCQUIFSA-N 444.641 4.610 0 1 IJAF CC(=O)c1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)cc3)c2)cc1 169311701 SLSQMTRGXAOYNQ-UHFFFAOYSA-N 442.924 4.620 0 1 IJAF Cc1nc(-c2ccc(C(=O)N(C3CC3)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)co1 207697355 WCDYDAIMHCGQIB-UHFFFAOYSA-N 425.529 4.654 0 1 IJAF CCN(CCCCN1CC[C@@H]2CCCC[C@H]2C1)S(=O)(=O)c1cccc2cccnc12 254100318 AWWHYCGNIZANRQ-UNMCSNQZSA-N 429.630 4.538 0 1 IJAF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(Br)c(F)cc2[nH]1 587111450 DAKOSAZGFQJRID-QGZVFWFLSA-N 444.226 4.883 0 1 IJAF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2ccc(F)cc2[nH]1)OCc1ccccc1 587203565 LNBWZYANMYIVRN-JOCHJYFZSA-N 447.466 4.803 0 1 IJAF C[C@@]1(c2cn(Cc3ccc(F)cc3)nn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587328991 BNWGGGLLQGKJGP-NOZRDPDXSA-N 447.441 4.585 0 1 IJAF COc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(OC)c1OC 587348557 GYTANBGKLQBKLD-OFVILXPXSA-N 438.451 4.831 0 1 IJAF CCOC(=O)C[C@]1(c2cccs2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587370672 APTCCOQNDBSIKM-FYYLOGMGSA-N 426.465 4.800 0 1 IJAF Cc1ccc(S(=O)(=O)Nc2ccc([C@@]3(C)CC(=O)c4cc(C)cc(N)c4O3)cc2)cc1 587410425 SSZYRYXKFHZFHL-XMMPIXPASA-N 436.533 4.567 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)Nc2c(C(F)(F)F)cc(Cl)cc21 587463800 CFJVXDZJAVIOFJ-LJQANCHMSA-N 425.790 4.830 0 1 IJAF COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1ccnc1C 587756951 TUACPUFMUPTZCA-MCMMXHMISA-N 444.348 4.774 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CN(C(=O)OC(C)(C)C)CC(C)(C)C2)N1 587761968 RPQUOVPFDZMHFG-ASSNKEHSSA-N 441.385 4.985 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H]3CC[C@H](C2)N3C(=O)OC(C)(C)C)N1 587776620 XLBVCWGDHNQERZ-HWXRSXNUSA-N 439.369 4.880 0 1 IJAF COc1cc(OC)c([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C(C)=O 587808855 QZIJWZBFCWYXMW-MQJDWESPSA-N 436.321 4.606 0 1 IJAF CSc1ccc([C@@]2(CCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587848771 XUUORDXVRZPVAM-MPBGBICISA-N 438.362 4.953 0 1 IJAF C[C@@H]1C[C@H](CNCC[C@H]2CCCN2C)CN1c1ncnc2scc(-c3ccccc3)c12 653679369 FRXUNBFPQRPPPQ-SFHLNBCPSA-N 435.641 4.647 0 1 IJAF CC(=O)[C@@H](Cc1cnc(Cl)s1)[C@@]1(C)NC2(CC2)Cc2ccc(Br)cc21 961325150 PTCVXGAYZFLCQI-CRAIPNDOSA-N 439.806 4.900 0 1 IJAF COCCOc1ccc([C@@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)cc1OC 962650727 ZLIHNISTXMLUDC-UFHPHHKVSA-N 444.575 4.557 0 1 IJAF CCC[C@H](OC)[C@@H]1c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963016706 LMMAQLZAGYAQPY-RZUBCFFCSA-N 440.927 4.829 0 1 IJAF CCN1C(=O)[C@]2(c3cc(C)cc(Br)c31)c1c(F)cccc1C[C@H]1CCCN12 963113539 UPQAVYISKZWBLQ-QRQCRPRQSA-N 429.333 4.527 0 1 IJAF COc1ccc2c(c1)[C@](C)(C1=C(C)N(C)c3ncnn3[C@@H]1C)N(Cc1ccc(F)cc1)CC2 963301740 LLQOIADQXTVQMM-WXTAPIANSA-N 447.558 4.684 0 1 IJAF c1cn(CCCOc2ccc(-c3nc4ccc(OCCCn5ccnc5)cc4o3)cc2)cn1 1772570488 KJLLRWFPCOJOLG-UHFFFAOYSA-N 443.507 4.826 0 1 IJAF COc1cc2c(cc1OC)-c1ccc3cc4c(cc3c1N(CCCn1ccnc1)C2)OCO4 1857631967 HVNHWFXBZPKIDY-UHFFFAOYSA-N 443.503 4.860 0 1 IJAF C[C@@H](C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(F)c1)c1ccc2c(c1)CCC2 1911577420 BOPPURWNTGIOEI-CQSZACIVSA-N 431.433 4.939 0 1 IJAF CC(C)[C@H](C)CC[C@H](C)[C@@H]1C[C@H](O)[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 2356406322 SXIGWUNOQFOPHO-ZBWUWWCQSA-N 448.688 4.691 0 1 IJAF Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)NCc2cccs2)CC1 8801953 JWFGVJBFSHPZFJ-UHFFFAOYSA-N 429.973 4.893 0 3 IJAF CCc1nc2c(OCCc3cccc(OC)c3)cccn2c1N(C)C(=O)c1cccs1 61907832 DIQAWLOPDUUXPM-UHFFFAOYSA-N 435.549 4.865 0 3 IJAF O=S1(=O)c2ccc(Br)cc2OC[C@H](c2ccccc2)N1Cc1ccccc1 61924263 DTXGNYDCLVTHTM-LJQANCHMSA-N 444.350 4.774 0 3 IJAF CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCc2ccccc2N)cc1 769115 AXPMUHWLXZKYDC-UPVQGACJSA-N 449.938 4.729 0 1 IJAF CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O 13507425 DVNZKWQUAXJYGB-LVTNFWOSSA-N 432.494 4.589 0 1 IJAF in-vitro COc1c(CC=C(C)C)c(O)cc2c1[C@@H]1Oc3c(ccc(O)c3CC=C(C)C)[C@]1(O)CO2 14781000 CWICYIUDNVORTC-IZZNHLLZSA-N 438.520 4.838 0 1 IJAF biogenic Brc1cncc(-c2cc(NCCCn3ccnc3)nc(-c3ccccc3)n2)c1 16079481 KOVRKEORCJCTNU-UHFFFAOYSA-N 435.329 4.667 0 1 IJAF CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1CCc2c(F)ccc(O)c2C1 27328595 DKBWCVGVAIKQPY-LJQANCHMSA-N 444.591 4.590 0 1 IJAF CNCc1cc(C(=O)N2CCN(C3CCC3)CC2)ccc1Oc1ccc(Cl)c(Cl)c1 29131169 ODHBRFGOHMIIEN-UHFFFAOYSA-N 448.394 4.815 0 1 IJAF CN1C(=O)CCCCCCCCC(=O)OC[C@H]2[C@H](C[C@@H]3CC[C@H]2N3C)c2ccc1cc2 36472936 DBPGONCPPLDYIH-UARRHKHWSA-N 426.601 4.893 0 1 IJAF CCCCC(=O)N(Cc1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1 36507425 IZGCGLHLJMRCAN-DEOSSOPVSA-N 426.557 4.997 0 1 IJAF biogenic O=C1CC[C@@]2(OCCCc3ccccc3)[C@@H]3Cc4cccc(O)c4[C@]2(CCN3CC2CC2)C1 38941152 IWZLUXJMEHSPFL-PIZZNKLWSA-N 445.603 4.812 0 1 IJAF O=C(c1ccccc1)N1CCC(CN2CCOC(c3ccccc3)(c3ccccc3)C2)CC1 45194956 ODJKJMZENGPOBZ-UHFFFAOYSA-N 440.587 4.815 0 1 IJAF Cc1cc(C(=O)NCc2cc(Cl)ccc2CN)cc(C(=O)N(CC(C)C)CC(C)C)c1 66079643 KSFQRZNIHNEUEG-UHFFFAOYSA-N 444.019 4.791 0 1 IJAF COc1ccc(-c2cc(C(=O)NCc3ccc(Cl)c(Cl)c3)nc(C)c2CN)cc1 66128746 GWTAEZPFUNDLNK-UHFFFAOYSA-N 430.335 4.761 0 1 IJAF COc1ccc(-c2nc3c(NCc4ccccc4C)ncnc3n2C[C@@H]2CCCO2)cc1 82180114 FSNLXNIIQSYWRN-NRFANRHFSA-N 429.524 4.601 0 1 IJAF Fc1ccc(CNc2ncnc3c2nc(CCc2ccccc2)n3C[C@@H]2CCCO2)cc1 82185843 DBNADMHHXRFWQS-NRFANRHFSA-N 431.515 4.542 0 1 IJAF COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OCc1cc(C)on1 95553395 VGYAGXZRPJCUGE-UHFFFAOYSA-N 425.529 4.866 0 1 IJAF O=C(O)c1cc(-c2ccc(OCc3ccccc3)cc2)nc2c1cnn2Cc1ccncc1 95584565 LEKPQTJLNDALBT-UHFFFAOYSA-N 436.471 4.819 0 1 IJAF in-vitro CN1C(=O)CCCCCCCCC(=O)OC[C@H]2[C@@H]3CC[C@@H](C[C@H]2c2ccc1cc2)N3C 101049690 DBPGONCPPLDYIH-XQUALCHDSA-N 426.601 4.893 0 1 IJAF COc1ccc(CN2CCN([C@@H](c3ccccc3OC)[C@@H](O)c3ccc(C)cc3)CC2)cc1 169332520 WHBHXJUJBJQVKA-NSOVKSMOSA-N 446.591 4.605 0 1 IJAF COc1ccc(-c2cc(=O)c3c4c(c(OC)c(OC)c3o2)CCC(C)(C)O4)cc1OC 238775793 FOGWDFXHJJAMTF-UHFFFAOYSA-N 426.465 4.598 0 1 IJAF COc1cccc(F)c1Oc1ccc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)cc1 261171672 TVSAWZIHSMYQAA-RWXRFDSASA-N 434.471 4.547 0 1 IJAF CC(=O)c1c[nH]c2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1=N[C@H]1CC[C@H](N)CC1 473165179 PJSUQURHPWBNNH-HDJSIYSDSA-N 445.350 4.616 0 1 IJAF CC(C)(C)OC(=O)N1CCOC[C@@H]1Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587103759 AKXXTLFUHUVNJW-KRWDZBQOSA-N 430.504 4.625 0 1 IJAF C[C@@]1(Cc2nc(-c3ccccc3)no2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587350289 WYBXYAPBNBUEKH-DHLKQENFSA-N 430.435 4.942 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1ccc(OCc4cn5cccc(C)c5n4)cc1)[C@@H](C2)C3=O 587435178 CFBWNPRNTZLFCH-SQJMNOBHSA-N 426.472 4.719 0 1 IJAF C[C@@]1(c2ccc(Br)c(N)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587541827 VYEZUBGNERRINX-RXVVDRJESA-N 426.266 4.614 0 1 IJAF COc1ccc(Br)cc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587678641 KYMJTYKDSNDKJS-VVVCHXIZSA-N 429.127 4.983 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCCC(=O)O)(c2cc(F)cc(F)c2)N1 587730239 JHELWRNGADXZHI-PRWKNARSSA-N 442.275 4.899 0 1 IJAF COc1ccc2cc([C@@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)c(=O)oc2c1 587841372 MXBCMZWTQSJWDC-MQJDWESPSA-N 432.289 4.501 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2sc(N)nc2-c2ccccc2)N1 587852643 MORKUCFHEMDCAR-YBTHPKLGSA-N 432.362 5.092 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Cc1ccc(OCC(C)C)cc1 587867638 LUKWXVLNHSDEMN-UHFFFAOYSA-N 433.430 4.890 0 1 IJAF FC(F)(F)c1cc(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)ccc1Cl 1772573262 QTBXTXTVVCTNQK-UHFFFAOYSA-N 434.853 4.657 0 1 IJAF Cc1ccc(N(C(=O)c2ccncc2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 1857605870 LGGRGHDPYIIRFW-XMMPIXPASA-N 428.536 4.622 0 1 IJAF COc1cc2c(cc1OC1CCCC1)C[C@@H](C(=O)Nc1ccccn1)N=C2c1ccccc1 1857613663 DNPDQFWRLLPSJT-QFIPXVFZSA-N 441.531 4.812 0 1 IJAF O=C1CN(C2CCCC2)[C@@H](c2ccccc2)c2cc(I)ccc2N1 1911577591 ZZIZXDHFJZGCMH-FQEVSTJZSA-N 432.305 4.577 0 1 IJAF CC(C)CC=C[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C 2356534497 DZECUSKDCWYJLV-VBFWJDGYSA-N 432.645 4.509 0 1 IJAF C[C@]1(C(=O)Nc2cccc3cccnc23)CCN1C(=O)Cc1ccc(Cl)cc1Cl 61926570 VCRRLGJHQJXFFV-JOCHJYFZSA-N 428.319 4.714 0 3 IJAF Cc1ccc(S(=O)(=O)N2[C@H](CC(=O)c3cccc4ccccc34)OC[C@@H]2C(C)C)cc1 95569466 ORVPYTMDDAVKIT-NOZRDPDXSA-N 437.561 4.793 0 3 IJAF FC(F)(F)Oc1ccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)cc1 14946593 BOANLQPPFKZUBL-UHFFFAOYSA-N 427.386 4.954 0 1 IJAF Cc1ccc([C@H](Nc2nsnc2Nc2cccc(C(=O)N(C)C)c2O)C(C)C)s1 40872730 WQQRGHYPOXQFDN-MRXNPFEDSA-N 431.587 4.868 0 1 IJAF O=C(/C=C/c1ccc(C(F)(F)F)cc1N1CCCCC1)Nc1cccc2c1C[C@@H](O)C2 72190167 HAZYXDWNLMGLIS-RQMBKDMJSA-N 430.470 4.807 0 1 IJAF in-vivo COc1cccc(Nc2nc(NCc3ccnc(F)c3)nc(Nc3ccc(F)cc3)n2)c1 117541254 WRASGNUORAGOKZ-UHFFFAOYSA-N 435.438 4.653 0 1 IJAF COC(=O)c1ccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)cs2)cc1 118596682 JFHRCRKMXOLHDK-OAQYLSRUSA-N 436.533 4.729 0 1 IJAF Cc1ccc(-c2cc(C(=O)NCc3cnccn3)cc(N(C)C(=O)C(C)C)c2)c(Cl)c1 142655622 HJEHASXEISPBSJ-UHFFFAOYSA-N 436.943 4.654 0 1 IJAF CN1C(=O)CCc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc43)cccc21 144234366 GRTFESXXPZXVRV-QGZVFWFLSA-N 449.885 4.572 0 1 IJAF Cn1c(=O)n(-c2cccc(C(F)(F)F)c2)c2c3cc(-c4ccc(N)nc4)ccc3ncc21 147842029 JAPRKGUNYFUHTH-UHFFFAOYSA-N 435.409 4.540 0 1 IJAF CN(CCCC(c1ccccc1)c1ccccc1)[C@@H](CCN)C(=O)NCc1ccccc1 169349894 ACUKXRUOCHOLBD-MHZLTWQESA-N 429.608 4.564 0 1 IJAF Cc1ccc(C(=O)Nc2cccc(F)c2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12 215319223 BJRDHINFCGGDPH-UHFFFAOYSA-N 439.454 4.858 0 1 IJAF Cc1ccc(-c2cs/c(=N\c3ccc(S(N)(=O)=O)cc3)n2C2CCCCC2)cc1 473109401 RLIQPYPOGXEKSF-GYHWCHFESA-N 427.595 4.910 0 1 IJAF Nc1ncccc1[C@]1(c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332128 JAMPGZYHPPBQGO-BVAGGSTKSA-N 444.437 4.950 0 1 IJAF CN(C)CCOc1cccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587335537 KBYMPOROKZVWOB-AHWVRZQESA-N 435.495 4.746 0 1 IJAF Cn1ccnc1[C@]1(c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335915 RWCCPFRJQFUGFI-RCZVLFRGSA-N 432.426 4.707 0 1 IJAF CCCCN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21 587337679 MIBQJLVZELBFIU-OZXSUGGESA-N 431.463 4.932 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC[C@@]13CCN(C(=O)OCc1ccccc1)C3)CC2=O 587475194 MZBLJHLBIRXPFS-UIOOFZCWSA-N 435.520 4.871 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)[C@@H](c2ccc(OC)cc2)Oc2ccccc21 587484642 HCIORVODYUJLDC-SQHAQQRYSA-N 444.483 4.917 0 1 IJAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)c1c(O)cc(O)cc1O[C@@H]2c1ccccc1 587536986 ZWTSYYVVJRIQST-KAYWLYCHSA-N 442.467 4.697 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1cc(Cl)c(Cl)cc12 587551883 KVNYTOMWRSXATK-DYESRHJHSA-N 428.227 4.508 0 1 IJAF CC(=O)c1ccc(O[C@H](C)C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1 587657087 TZHLUVKWKWWOHZ-OAHLLOKOSA-N 448.425 4.652 0 1 IJAF COC(OC)c1c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccnc1Cl 587704207 IRYUWROCRBWMNL-ABKXIKBNSA-N 429.717 4.552 0 1 IJAF Cc1cnc(NC(=O)C(C)(C)C)c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587744083 QKKDFBRWQCIVSB-XIKOKIGWSA-N 434.353 4.900 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(=O)NC2CCCCCCC2)N1 587749673 PZRGZPIYTZGTQN-LHSJRXKWSA-N 425.386 4.957 0 1 IJAF CCCN1C=C(C(=O)O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587770012 PBVVMMCWIOQSRF-XMHCIUCPSA-N 445.332 4.565 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)N1 587771596 UIBHBBVQQDKYAT-KQHSUYLTSA-N 427.358 4.737 0 1 IJAF Cc1cc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)nnc1Cl 653665765 MFMJMTKASSMAOZ-UHFFFAOYSA-N 446.894 4.759 0 1 IJAF CCc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCOCC1 1772575166 OYWLGYKGTRBDIU-UHFFFAOYSA-N 444.579 4.680 0 1 IJAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@H](CO)CO2 2356483006 VMVODFKYINXZDT-OJICQUHOSA-N 432.645 4.766 0 1 IJAF CCCCc1nc2ccccc2[n+]([O-])c1Oc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 1540852 WQXCHYJYDHENOZ-UHFFFAOYSA-N 438.491 4.850 0 1 IJAF Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1 13560310 VMRGBLIETYGKNV-UHFFFAOYSA-N 439.946 4.676 0 1 IJAF COc1ccc2c(C(=O)N(C)CC(=O)O)c(Oc3ccccc3)ccc2c1C(F)(F)F 13823574 NEWFXPBRHRHAPJ-UHFFFAOYSA-N 433.382 4.816 0 1 IJAF COC(=O)c1cccc2c1nc(Cn1c(=O)n(C(C)C)c3ccccc31)n2CCC(C)C 28952144 LVHRTQFLZFEUTP-UHFFFAOYSA-N 434.540 4.615 0 1 IJAF COCCNCc1cccc(-c2cccc(CNC3CCN(Cc4ccccc4)CC3)c2)c1 45195047 YDDFUTZUPMTYAH-UHFFFAOYSA-N 443.635 4.844 0 1 IJAF CCC[C@H](C)Nc1nc(C)cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(F)c2)n1 45195660 PIZFAOHUKIJASU-MBSDFSHPSA-N 449.574 4.864 0 1 IJAF CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](CN1CCCCC1)CC3=O 45315302 SYEAIRZPSIFDMY-KRWDZBQOSA-N 437.536 4.749 0 1 IJAF CSc1ccc2c(c1)c1c(n2S(=O)(=O)c2cccc(Cl)c2)CC[C@H](N(C)C)C1 60326092 GBFUWADFIBAMRC-HNNXBMFYSA-N 435.014 4.673 0 1 IJAF F[C@@H]1CNCC[C@H]1Oc1cccc2ccc(-c3nnc4ccc(-c5ccccc5)cn34)nc12 96175057 NLZJFVXOFCFQHC-IFMALSPDSA-N 439.494 4.690 0 1 IJAF CCNC(=O)Nc1cccc(-c2cnc3cc(-c4nnc(C(F)(F)F)s4)ccn23)c1 139648340 HUMMVWVTBOAEBJ-UHFFFAOYSA-N 432.431 4.680 0 1 IJAF O=c1[nH]c2ccc(-c3csc(-c4ccc(F)cc4COCCN4CCCC4)n3)cc2o1 150104352 AGBBZHCYUOECDE-UHFFFAOYSA-N 439.512 4.663 0 1 IJAF C/C(=C\Cn1c[n+](C)c2ncnc(N)c21)CC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C 205654492 SWWWXDNTHIAEDD-TVCMIXGLSA-N 440.656 4.558 0 1 IJAF CC(=O)NCCCCN(Cc1nccc2c1[nH]c1ccccc12)[C@H]1CCCc2cccnc21 208474798 IVQRTTMAWAWTHK-VWLOTQADSA-N 441.579 4.907 0 1 IJAF CC1CCC(NS(=O)(=O)Cc2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)CC1 586952883 NCFNVGPBKKORKS-UHFFFAOYSA-N 443.413 4.599 0 1 IJAF Cc1ccc(-c2nnc(SCc3nc4c(Cl)c(Br)cnc4[nH]3)n2C)cc1 586965613 TXPMLFJFZYBSBK-UHFFFAOYSA-N 449.765 4.770 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@]2(Cc3c2nc2ccc(O)c4c2c3-c2ccccc2C4=O)C1 586988216 NCVFNVXVTZEXND-SANMLTNESA-N 428.488 4.587 0 1 IJAF FC(F)=C(C[C@H]1CCCN1)c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587088044 IEXXVAISMCXZON-SSDOTTSWSA-N 426.183 4.974 0 1 IJAF N[C@H](Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)c1ccc(Br)cc1F 587144264 KQBOAJSKPMFQNM-GOSISDBHSA-N 438.300 4.938 0 1 IJAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(C(C)(C)C)nc3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587239608 LXPOPSCSXXDAHQ-NPALWHDTSA-N 428.577 4.810 0 1 IJAF Nc1cccc([C@]2(c3ccncc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587331000 CQHRSCJSKNHIMY-RSXGOPAZSA-N 426.447 4.811 0 1 IJAF CN1C(=O)CCc2cc([C@]3(C)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)ccc21 587340900 UUJDQAOOZDGVRL-RSXGOPAZSA-N 431.463 4.715 0 1 IJAF CCCc1c(O)ccc2c1O[C@](c1ccc(F)cc1)(c1conc1C(=O)OCC)CC2=O 587467164 OPERBOUKULKQBC-XMMPIXPASA-N 439.439 4.558 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(I)ccc1OC)CC2=O 587472461 QZRFGNHYXRYTHC-GOSISDBHSA-N 438.261 4.664 0 1 IJAF C[C@@H]1CN(CCOc2ccccc2[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)C[C@@H](C)O1 587515833 WDHVPNYJRIMUNN-LJKQEARRSA-N 435.564 4.760 0 1 IJAF CCN1CCC[C@@H]1Cn1c(C)cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C 587576163 HXFGVERNDQSNID-BRBPODBZSA-N 446.547 4.998 0 1 IJAF CCn1cc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1 587582780 QYORHPCPTDTKOZ-BVAGGSTKSA-N 426.472 4.822 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCCN(C(=O)Oc1ccccc1)CC2 587598693 YCAWYEURCUNLST-ATIYNZHBSA-N 445.471 4.778 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc3c(cc2Br)OCO3)N1 587685732 YPEBWMHZHUYAGC-QPFGOUBPSA-N 443.110 4.703 0 1 IJAF COC(=O)c1ccnc([C@@H]2CCCC[C@@]23N[C@H](C)Cc2ccc(F)c(Br)c23)c1 587774598 WWWIFFVDPBAMQT-JFUMZLFPSA-N 447.348 4.857 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2sc(N)nc2-c2ccccc2)N1 587852640 MORKUCFHEMDCAR-BIBXISHDSA-N 432.362 5.092 0 1 IJAF CCN(CCCCCCNC(=O)/C=C/c1ccc(O)c(OC)c1)Cc1ccccc1OC 653715467 NTQFMRZDTVXICG-JQIJEIRASA-N 440.584 4.621 0 1 IJAF COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1cccc2ccccc12 653867745 JONNXBQCGYLYJC-UHFFFAOYSA-N 436.895 4.721 0 1 IJAF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2ccccc2Oc2cccnc2)N1 962709725 RFRSKEKCCUTHFI-QUCCMNQESA-N 432.373 4.720 0 1 IJAF CC(C)c1ccc([C@]2(c3ncco3)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962719165 ZGKLVOJFOBFNMX-UGKGYDQZSA-N 448.416 4.847 0 1 IJAF Clc1ccc([C@]2(c3ccc(CN4CCC4)cc3)NCCc3nc4ccccn4c32)cc1 962986631 JINDYXBKJNZKSY-SANMLTNESA-N 428.967 4.631 0 1 IJAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@H](c2c[nH]nc2C2CCCCC2)N1 963192767 PEMQTTNBDCOLAI-FUHWJXTLSA-N 427.854 4.818 0 1 IJAF CN1C(=O)N[C@@H](c2ccc(Cl)cc2Cl)C2=C1CCC[C@]21NCCc2ccc(O)cc21 963340165 FUTHVAFSAQYWSU-JTHBVZDNSA-N 444.362 4.874 0 1 IJAF Cc1cc([C@]2(c3ccc(Cl)cc3Cl)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)ccn1 963528587 UNCSIRMDOIIDEQ-NZQKXSOJSA-N 443.330 4.602 0 1 IJAF O=C(N[C@@H](Cn1ccnc1)C(=O)c1ccc(F)cc1)c1ccc(-c2ccccc2)c(F)c1 1857593139 XSGJCYNTRUEOHA-QHCPKHFHSA-N 431.442 4.510 0 1 IJAF C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@@]1(O)[C@H](O)C3 2356734989 OKHIHQSRFVSUFP-JODCOMAJSA-N 434.661 4.733 0 1 IJAF C[C@@]12CCC[C@H]3C[C@@]([C@@H]4C[C@H](CC5=CN[C@@H](N)C=C5)CC5(CCCC5)C4)(C[C@H](N)[C@H]31)O2 2356810991 BDCWVAXCQHNISY-VNXNMOTHSA-N 425.661 4.746 0 1 IJAF CC1(C)O[C@@]2([C@@H]3CC[C@H](Cc4ccccc4)[C@H](CC4=CN[C@H](N)C=C4)C3)CC[C@H]1[C@@H](N)C2 2356827811 IPUIDOHHAKYOOC-FWWNTUSVSA-N 435.656 4.655 0 1 IJAF O=C(NCCOc1ccccc1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccsc1 4076534 CNBFFAQRNQOETN-PZJWPPBQSA-N 426.925 4.689 0 1 IJAF O=c1c(-c2cccs2)nc2cnc(Oc3cccc(Cl)c3)nc2n1C[C@H]1CCCO1 4238260 OPANDORMLSDZSX-OAHLLOKOSA-N 440.912 4.540 0 1 IJAF O=C(c1ccc(Cl)cc1)c1nn(-c2ccccc2)c(=NN=Cc2ccc(F)cc2)s1 4292737 ULVQQKBEXAASCT-UHFFFAOYSA-N 436.899 4.892 0 1 IJAF biogenic O=C(NCCOc1ccccc1)[C@@H]1C(c2ccccc2)=NO[C@H]1c1c(F)cccc1Cl 4296123 HTHWYPPKAVRBKG-GGAORHGYSA-N 438.886 4.766 0 1 IJAF CC(C)(C)NC(=O)c1ccccc1SC[C@H](O)c1ccccc1C(=O)NC(C)(C)C 5885631 RYKWVFVWMBLACA-IBGZPJMESA-N 428.598 4.569 0 1 IJAF NC(=O)c1ccc2c(c1)CCO[C@@H]2CCN1CC=C(c2cccc3ccc(F)cc23)CC1 26500538 XZGSTXKWHGPPEV-AREMUKBSSA-N 430.523 4.871 0 1 IJAF CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnn(C)n3)cc1)CCCCC2=O 29345291 WDWWNDMFIJUAJU-UHFFFAOYSA-N 440.551 4.651 0 1 IJAF CCCN(CCC)Cc1cc2c(o1)C[C@H]1[C@@H]3[C@@H]2C(=O)O[C@H]3[C@H](O)[C@H]2C(C)(C)CCC[C@]12C 64573644 ICBYYLPWSWYBPN-CXSKVGFTSA-N 443.628 4.906 0 1 IJAF CCOC(=O)C1CCN(Cn2nc([C@H](C)c3ccc(CC(C)C)cc3)oc2=S)CC1 64755133 WVSAYKDLLZRYQU-QGZVFWFLSA-N 431.602 4.788 0 1 IJAF CCOc1ccc(Oc2cccc(C=C3CCN(C(=O)Nc4cccnn4)CC3)c2)nc1 66112312 UIUIPMAMSSEHND-UHFFFAOYSA-N 431.496 4.774 0 1 IJAF CN1[C@H]2CC[C@@H]1c1c(n(C)c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc13)C2 68249153 DLDZQKDOEVDXJB-WMZHIEFXSA-N 425.532 4.600 0 1 IJAF C[C@H]1C(=O)N[C@@H](c2cccc(Cl)c2)C/C=C/C[C@@H](C)Oc2ccccc2C(=O)N1C 95664801 PYMAUDDQBOVGEE-STWANLKKSA-N 426.944 4.775 0 1 IJAF O=C(NCc1ccc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)cc1)c1ccccc1 96174032 UJSWKDPVCYFLNR-UHFFFAOYSA-N 444.498 4.983 0 1 IJAF CN(C(=O)c1cc(-c2ccccn2)n[nH]1)c1ccc(OCc2ccc3ccccc3n2)cc1 96911643 VHZKDDIQMBXKQV-UHFFFAOYSA-N 435.487 4.876 0 1 IJAF COC(=O)C1CCC2(CC1)CCN(c1ccc([C@H]3CC[C@H](N4CCC[C@@H]4C)C3)cc1)C2=O 147052491 YTAMITIRNKQJQV-VMGJQAADSA-N 438.612 4.893 0 1 IJAF COCc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(C2CCCC2)cc1 169696518 VURKUYDYGVBEPS-ZEQRLZLVSA-N 433.548 4.989 0 1 IJAF COc1ncccc1[C@H]1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2cccs2)cn1 169696976 HLJVKGCDNMYOEF-FQEVSTJZSA-N 445.548 4.984 0 1 IJAF O=C([C@@H]1CSCN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21 205196685 QFJZLEQGGSAPMB-NRFANRHFSA-N 448.419 4.884 0 1 IJAF C[C@H]1[C@H](Nc2ncc(C(=O)NCC3CC3)c(-c3ccc([N+](=O)[O-])cc3)n2)C[C@H]2C[C@H]1C2(C)C 299873702 AENNCVXPJRUIFB-HZNDTHDVSA-N 449.555 4.674 0 1 IJAF O=[S@@](CCCc1nc2cccc(OC(F)(F)F)c2[nH]1)c1ccc(Br)cc1 586959302 KIHVVKIUTVKRQQ-SANMLTNESA-N 447.276 4.964 0 1 IJAF COc1cc(OC)c2[nH]c([C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)nc2c1 587028113 VTPQILGHQCTETF-SNRMKQJTSA-N 425.554 4.717 0 1 IJAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4cc5nc(O)[nH]c5cc4[nH]3)nc2n1 587115043 LEHPSGJZBIGRMY-UHFFFAOYSA-N 447.446 4.611 0 1 IJAF FC(F)(F)Oc1ccc2c(-c3nc4c(Cl)ncc(Br)c4[nH]3)n[nH]c2c1 587127418 UFEKQYJIOXFASL-UHFFFAOYSA-N 432.587 4.816 0 1 IJAF COc1c(F)cc(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)cc1F 587133834 CEUGZWCAGQGMGL-UHFFFAOYSA-N 449.866 4.971 0 1 IJAF C[C@H](C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)NC(=O)OC(C)(C)C 587337808 OYKAOCSWUPJDQA-UCWRBECXSA-N 429.488 4.952 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)Cc2ccccc2N(C(N)=O)c2ccccc21 587489065 RUDCZMSQPPBZQH-AREMUKBSSA-N 428.488 4.978 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1COc1ccccc1Br 587540140 LEQDQODVFXJCCG-MOPGFXCFSA-N 427.250 4.564 0 1 IJAF O=C(O)CC[C@]1(c2ccc(F)c(Cl)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587558126 QGGRAAMWPJRAOJ-NZQKXSOJSA-N 442.826 4.907 0 1 IJAF CC(C)(C)OC(=O)N[C@@H]1CCC[C@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587579467 NQYYQJGFSMFJMR-ZCLJVBCSSA-N 425.481 4.560 0 1 IJAF CN1CCC(N(C)c2ccccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587580015 AZPPQUUXRPNUDZ-SQHAQQRYSA-N 444.531 4.626 0 1 IJAF COc1ccc([C@@]2(CC(C)(C)C(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587601106 RHTAHELKUDPTGX-HFZDXXHNSA-N 448.471 4.759 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc3ccc(Br)cn23)N1 587687696 ZSXVWVLEGHSRTP-VVVCHXIZSA-N 439.126 4.622 0 1 IJAF CCOC(=O)C[C@]1(c2ccc(Cl)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587699336 KFIIGQRCQHFURV-FKIZINRSSA-N 440.740 4.973 0 1 IJAF COc1ccc(C(=O)C[C@@]2(C(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587723284 WMSYKFWCRVRKCS-PRWKNARSSA-N 442.275 4.864 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2ccccn2)(c2ccco2)N1 587773238 PVZUEBULKFDMCI-LRTDBIEQSA-N 429.289 4.627 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1sc(-c2ccccc2)cc1N 587869207 CHXNRYRYTGHRPB-UHFFFAOYSA-N 444.438 4.972 0 1 IJAF COc1cc2c(cc1OC)[C@H](c1cc(Br)cc3c1OCCC3)N(C)[C@H](C)C2 962622034 IBRAEYDYHCTJRJ-LRTDBIEQSA-N 432.358 4.757 0 1 IJAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@](c2cccc(CN3CC=CC3)c2)(C2CCCCC2)N1 962897297 CEXHGMPTVHVUSH-BDYUSTAISA-N 434.555 4.620 0 1 IJAF COCCn1c(C)c(C)c([C@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c1C 962955835 MPWLRPFKIPWLRW-JOCHJYFZSA-N 436.518 4.819 0 1 IJAF Cc1ccc(C[C@]2(C3CC3)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963152457 VJIZKZLPPCVMIW-JPYJTQIMSA-N 428.554 4.546 0 1 IJAF O=C(Nc1ccc(CN2Cc3ccccc3C2=O)cc1)N1CCC(c2cccnc2)CC1 1857605109 ASFNKAVEGSTFPN-UHFFFAOYSA-N 426.520 4.649 0 1 IJAF CC(C)=CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC(=O)[C@]4(C)[C@H]3CC[C@@]21C 2356549784 KMZNDBXOFNLUAK-UYKFUJKBSA-N 432.645 4.653 0 1 IJAF CCC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]2C[C@@H](OC(=O)CC)[C@H]2C(=O)OC[C@H]21 2356808041 YJUPOYZCJPIOQJ-ZCDORNHPSA-N 448.600 4.683 0 1 IJAF CCOc1ccc(CCNC(=O)c2ccc(C[S@](=O)Cc3cccc(Cl)c3)o2)cc1 8589257 KFHDFGDGPBDKQN-PMERELPUSA-N 445.968 4.753 0 3 IJAF CCOc1cccc(-c2onc(-c3ccccc3F)c2C(=O)N[C@@H](CO)[C@@H](C)CC)c1 775192 BOONWRKRTIRURO-YWZLYKJASA-N 426.488 4.683 0 1 IJAF CCOc1ccc(CNC(=O)c2ccc3nc(Cc4ccc(OC)cc4)oc3c2)cc1OC 8611557 KQBDTINBHZHSOT-UHFFFAOYSA-N 446.503 4.765 0 1 IJAF COc1cc(N[C@@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)NC2(C)C)c2ncccc2c1 28476924 MGVINWJWAYADAY-CYFREDJKSA-N 446.595 4.603 0 1 IJAF COc1ccc(NC(=O)/C=C/c2ccc(-c3nc4cc(CC(=O)O)ccc4o3)cc2)cc1 28524569 IRDMJFHYTZNARC-WLRTZDKTSA-N 428.444 4.782 0 1 IJAF COc1ccccc1CN1CCO[C@]2(C1)CC(C)(C)Oc1ccc(Br)cc12 40846377 XPEUNJUDSQCDDR-QFIPXVFZSA-N 432.358 4.747 0 1 IJAF CCO[C@@H](Cc1ccc(OCCN2CC=C(c3cccc(Cl)c3)CC2)cc1)C(=O)O 40917966 IAJDNXGICCSUAS-QHCPKHFHSA-N 429.944 4.540 0 1 IJAF CC(C)(c1cccc2ccccc12)N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1 53295689 GBXGHSLAKDKUGF-UHFFFAOYSA-N 430.548 4.832 0 1 IJAF COc1cccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2)c1 96906507 BJDSIEHWYIXTJD-HSZRJFAPSA-N 433.504 4.531 0 1 IJAF CCc1nn(-c2ccccc2)c2nc(-c3ccc(N4C[C@H](C)N[C@H](C)C4)cc3)cc(OC)c12 165012557 DTHATVXQAZKDKM-KDURUIRLSA-N 441.579 4.845 0 1 IJAF O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCC(c4ccccn4)CC3)nc2c1 205428314 CPSIGEVKWMSHHW-UHFFFAOYSA-N 428.467 4.913 0 1 IJAF C[C@H](C(=O)Nc1ccc(C(=O)O)cc1)n1ccc(-c2cc(Cl)ccc2Cl)cc1=O 220669602 CZMAYQRSFWUMLN-GFCCVEGCSA-N 431.275 4.720 0 1 IJAF CC(=O)NC[C@@H](CCN1[C@H]2CC[C@H]1CC(n1c(C)nc3ccccc31)C2)c1ccccc1 299813540 IDAYNWXXFKJJNC-SGNDLWITSA-N 430.596 4.823 0 1 IJAF O=c1c2ncn3nc(-c4ccccc4)cc3c2c(-c2cccs2)nn1Cc1ccccc1 299830947 ZEGMLGPAPQJPCE-UHFFFAOYSA-N 435.512 4.883 0 1 IJAF C[C@H]1Cn2c(nnc2-c2ccc(F)cc2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl 473105927 UJTOQBQDAYTWPS-NSHDSACASA-N 438.812 4.801 0 1 IJAF Cc1cnc(Cl)c2[nH]c(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)nc12 586964188 XVHIIEJMZWCHFM-UHFFFAOYSA-N 447.351 4.704 0 1 IJAF C[C@@H](c1nc2cccc(C(N)=O)c2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587200322 XWYOVZJAMBCDCS-HNNXBMFYSA-N 440.503 4.604 0 1 IJAF COc1cc(NC(C)=O)ccc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340321 VWPOGSZOZCOUEH-ILBGXUMGSA-N 435.451 4.773 0 1 IJAF O=C(O)[C@H](c1cccc(Cl)c1)c1cc2c(O)nc(O)nc2nc1-c1ccc(Cl)cc1 587368192 DSYXULAGCYMIMD-MRXNPFEDSA-N 442.258 4.626 0 1 IJAF CC(=O)N(c1nc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cs1)c1ccc(F)cc1F 587386733 WQTYBOJSMXMGJW-IBGZPJMESA-N 429.448 4.703 0 1 IJAF CCOC(=O)c1nocc1[C@]1(c2ccc3ccccc3c2)CC(=O)c2cc(C)cc(N)c2O1 587395081 OIGIOFVSQAWSOY-AREMUKBSSA-N 442.471 4.804 0 1 IJAF COc1cc2c3c(c1)O[C@@]1(CCCc4c1n(C)c1ccc(Br)cc41)[C@@H](C2)C3=O 587416464 BNQKKCXYNKXJRJ-SBUREZEXSA-N 438.321 4.929 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1c(C)nn(-c4ccccc4)c1N1CCCCC1)[C@@H](C2)C3=O 587429855 BIBXDLRCUWXSHN-NBGIEHNGSA-N 429.520 4.668 0 1 IJAF CCN(CC)C(=O)[C@@]1(c2cn(C)c3ccccc23)CC(=O)c2ccc3c(c2O1)CCCC3 587516303 RLETZLFXSQSWHF-MHZLTWQESA-N 430.548 4.786 0 1 IJAF Nc1ccc2c(c1Br)[C@]1(CC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587544341 KHNDTJWKAVWWFN-AVRDEDQJSA-N 438.277 4.540 0 1 IJAF N=c1[nH]c2ccc([C@@]3(c4ccccc4)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2[nH]1 587586103 BCXXZMUTEQRYNH-WNCULLNHSA-N 449.466 4.586 0 1 IJAF CCOC(=O)Nc1snc(C)c1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587616528 DIDQQMSNNRZGQP-VGSWGCGISA-N 440.477 4.603 0 1 IJAF CCN(CC)c1ccc(-c2nn(C(=S)Nc3ccccc3)c(=O)c3ccccc23)c(O)c1 587670786 SDAGDVJHJMXZIG-UHFFFAOYSA-N 444.560 4.860 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]c3ncc(Br)cc23)N1 587684859 QBWBPTFXRAWHLT-ZKANADHPSA-N 439.126 4.851 0 1 IJAF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(Cl)c1OC(C)=O 587696898 UWMGVUJPBUORMN-LZVRBXCZSA-N 442.712 4.799 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OC(=O)c3cccnc3)cc2)N1 587770627 AWQDFEIKBYPUGK-ZSEKCTLFSA-N 441.300 4.826 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCC3(CC2)C(=O)Nc2ccccc23)N1 587789593 CYDDBFZFTZIMHS-ZOEHTXHGSA-N 429.333 4.782 0 1 IJAF COc1ccc(Cc2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)cc1OC 587925504 BSRILLMOPFWYDW-UHFFFAOYSA-N 431.208 4.832 0 1 IJAF O=C(O)c1cccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]2)c1 653717874 SIMQECNDFGYXME-FYYLOGMGSA-N 442.519 4.611 0 1 IJAF COc1ccc([C@@H]2NCCc3cc(C)c(F)cc32)cc1COc1ccc(C=O)cc1OC 962089158 GFTTVIIWGXIGRB-SANMLTNESA-N 435.495 4.778 0 1 IJAF Cc1c(F)ccc2c1[C@@]1(NCC2)c2ccccc2C(=O)c2c(N)c(Cl)c(Cl)c(N)c21 962091453 KRLCIVOMPKTGNH-QHCPKHFHSA-N 442.321 4.587 0 1 IJAF Cc1cc(NC(=O)[C@]2(c3c[nH]c4ccccc34)c3ccc(F)cc3C[C@@H]3CCCN32)no1 963097125 FJCSPXJRSWKXRV-AVRWGWEMSA-N 430.483 4.506 0 1 IJAF Cc1cccc2c1[C@@](C)(COc1ccccc1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963903994 MMKBICOZLIBXPF-KBMIEXCESA-N 425.525 4.926 0 1 IJAF O=c1c2c3c(sc2ncn1Cc1ccccc1)C[C@H](N[C@@H]1CCc2ccccc21)CC3 1772641029 POHLQLVOZHGFQS-DENIHFKCSA-N 427.573 4.641 0 1 IJAF CO[C@]12C[C@H](C)CN[C@@H]1[C@H](C)[C@]1(CC[C@@H]3C(=C1C)C[C@@H]1[C@@H]3CC=C3C[C@H](O)CC[C@@]31C)O2 2356511037 VOIJSYLMAYCNLY-LMSDZYTQSA-N 441.656 4.976 0 1 IJAF [O]C(=C1C=CN(CC(=O)c2ccc(I)cc2)C=C1)c1ccccc1 2356871679 HKVPLDCVXFLQBP-UHFFFAOYSA-N 428.249 4.659 0 1 IJAF O=C1N[C@@H](Cc2ccccc2)c2nc3cc(F)ccc3c(=O)n2-c2cc3ccccc3cc21 61921356 CHTLMIOKZLFXEF-QHCPKHFHSA-N 435.458 4.705 0 3 IJAF COc1ccc(CN(Cc2ccc(OC)cc2)C(=O)C[C@]2(O)CCc3ccccc3C2)cc1 1654614 SXPDMOSAXIIXHD-NDEPHWFRSA-N 445.559 4.543 0 1 IJAF COc1cc2c(cc1OC)[C@@H]1C[C@@H](C[C@H]3CCCCN13)OC(=O)/C=C\c1ccc(O)c-2c1 5371556 WCZWUYYJZVBKDZ-FRISEZFWSA-N 435.520 4.704 0 1 IJAF CC(C)Oc1ccc(CNC(=O)CCC(=O)N2Cc3ccccc3Oc3ncccc32)cc1 9228916 IDYMFQYTLZANEB-UHFFFAOYSA-N 445.519 4.604 0 1 IJAF CCOc1cccc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)c1 13585685 DPIMRAGJKILGHH-UHFFFAOYSA-N 448.544 4.921 0 1 IJAF CC(=O)N[C@H]1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc21 13758017 CZSKFSPXWDTUEY-DEOSSOPVSA-N 441.531 4.865 0 1 IJAF C[C@@H](NC(=O)c1ccccc1)C(=O)S[C@@H](Cc1ccc2oc3ccccc3c2c1)C(=O)O 26569152 IIPGRFRAWWCPLG-QRQCRPRQSA-N 447.512 4.660 0 1 IJAF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C 36471417 HDWDAAVLZGJPEN-QALAFPCASA-N 434.661 4.733 0 1 IJAF CCCC[C@H](CC)CNc1nc(NCCCn2ccnc2)nc2cc(OC)c(OC)cc12 82128248 ODDGLDWEXWSFJF-SFHVURJKSA-N 440.592 4.974 0 1 IJAF CCn1cc([C@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)Nc2cc(C)ccn2)c(C)n1 101882272 ZMGHFVZSKNAOLA-JOCHJYFZSA-N 433.556 4.998 0 1 IJAF Cc1c(N(Cc2cccc3cccnc23)S(=O)(=O)c2cn(C)cn2)sc2ccccc12 115231411 MFVBCBSUDNSMHB-UHFFFAOYSA-N 448.573 4.887 0 1 IJAF CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cccc(C(C)(C)C)c2)c1 169707316 IWXTWTROGXHFAU-FQEVSTJZSA-N 444.579 4.864 0 1 IJAF CC(=O)c1ccc(OCc2cn(CCCNc3ccnc4cc(Cl)ccc34)nn2)cc1 198850670 AGMXXZWDKRKLCN-UHFFFAOYSA-N 435.915 4.764 0 1 IJAF CS(=O)(=O)Nc1noc2cc(COc3ccc(Cl)c(Cl)c3)c(C3CC3)cc12 218092515 OEMVKSRBXVEXQZ-UHFFFAOYSA-N 427.309 4.963 0 1 IJAF O=C(O)c1cccc(Oc2cccc3nc(-c4cn(-c5ccc(O)c(F)c5)nn4)ccc23)c1 230842070 RXHQCISHMPQZDT-UHFFFAOYSA-N 442.406 4.818 0 1 IJAF in-vitro CCN(CCCCN1CC[C@@H]2CCCC[C@H]2C1)S(=O)(=O)c1cnc2ccccc2c1 254100296 ABMOEXQUVMIFAR-UNMCSNQZSA-N 429.630 4.538 0 1 IJAF Clc1c(Br)cnc2[nH]c(CCNc3ccc(Br)cc3)nc12 586995309 JMUXOIQYFKGAAD-UHFFFAOYSA-N 430.531 4.791 0 1 IJAF CCOC(=O)c1ccc2nc([C@H](C)S/C=C3/NC(=O)c4c(sc(C)c4C)N3)[nH]c2c1 587030729 HPXMZSNOKLUTCW-PFSWGADMSA-N 442.566 4.867 0 1 IJAF O=c1ccc(-c2nc3cc4c(cc3[nH]2)OCCO4)cn1Cc1ccc(Cl)cc1Cl 587055674 LGZVGHYCUVOKSJ-UHFFFAOYSA-N 428.275 4.518 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(Br)cnc1Cl 587543198 IBSCMFJWFOUYIP-QAPCUYQASA-N 432.657 4.906 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H](C)Oc1ccc(F)cc1Cl 587868066 IXWNYNQURCBPIL-JTQLQIEISA-N 443.784 4.873 0 1 IJAF CN1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2Cc1ccccc1OCC(=O)O 618016885 IINXBNJZFWMWGF-RJOFQKBRSA-N 448.607 4.599 0 1 IJAF CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CNC(=O)c1nccnc1C(=O)O 653859661 JRFASYFQTGDOLU-YMSRPXOMSA-N 435.568 4.739 0 1 IJAF CCOC(=O)CCC[C@@]1(c2ccccc2OC)c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962616490 AEMVBZGOEJXXEU-WXTAPIANSA-N 441.568 4.566 0 1 IJAF COc1cc(-c2ccc([C@H]3N[C@@H](C(=O)C(F)(F)F)Cc4ccccc43)cc2)ccc1C=O 962730142 LXMLDEVRENFGOU-FYYLOGMGSA-N 439.433 4.910 0 1 IJAF Fc1nccc(Br)c1[C@@H]1NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962956703 MFIRCIKLFNAXQS-MRXNPFEDSA-N 445.254 4.743 0 1 IJAF CN1C(=O)C[C@H]2CN[C@@H](c3cn(Cc4ccccc4)nc3-c3ccccc3)c3cccc1c32 963015920 BKCKLJSNMWCHAK-RBTNQOKQSA-N 434.543 4.741 0 1 IJAF COc1ccc(OC)c([C@]2(CC(=O)C(F)(F)F)c3c(F)cccc3C[C@@H]3CCCN32)c1 963098670 GWJVPMAGILIVJP-OYHNWAKOSA-N 437.433 4.629 0 1 IJAF CNC(=O)C[C@@H](C)c1ccc2nc(C)[nH]c(=N[C@H](C)c3cccc(C(F)(F)F)c3)c2c1 1857598613 NMSQYYFKKUHCIX-ZIAGYGMSSA-N 430.474 4.792 0 1 IJAF O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2cc(I)ccc2N1 13532050 BHZJERIYLOTNFQ-UHFFFAOYSA-N 442.178 4.953 0 1 IJAF CCCN(C)c1cccc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1 13782347 GGDYXDQZMDYGQL-UHFFFAOYSA-N 449.426 4.877 0 1 IJAF CCCC(=O)c1cnc2c([C@@H](O)CN3CCOCC3)cccc2c1Nc1ccccc1C 13892055 RYPSGLBHHPRMTQ-DEOSSOPVSA-N 433.552 4.635 0 1 IJAF CCOc1ccc(C[C@@H]2Oc3cccc(OC)c3-c3ccc(NS(C)(=O)=O)cc32)cc1 26176371 HYAYKPABTLRSLZ-QHCPKHFHSA-N 439.533 4.809 0 1 IJAF COc1ccc(-c2cn3c(O)c(Cc4ccc(O)cc4)nc3c(Cc3ccccc3)n2)cc1 26385571 KWJWBUCUQFHPSL-UHFFFAOYSA-N 437.499 4.998 0 1 IJAF CN(C)c1nc(C(F)(F)F)nc2c1ncn2Cc1ccc(OCc2ccccc2)cc1 29467565 XBSNLXWNNAZJLF-UHFFFAOYSA-N 427.430 4.538 0 1 IJAF Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1 45289749 VGURFJZGZCVPTA-OAQYLSRUSA-N 447.926 4.641 0 1 IJAF CCCCCC(=O)N1C[C@H](n2cc(-c3ccc(F)cc3)nn2)[C@@H](O)C[C@@H]1c1ccccc1 72136466 YHHDQFXDFSRTRW-SGNDLWITSA-N 436.531 4.540 0 1 IJAF Fc1ccc(CN2[C@@H]3CN(CC(F)(F)F)C[C@H]2[C@@H]3c2ccc(Br)cc2)cc1 100087854 KNNOPIOACWENFD-REPLKXPHSA-N 443.282 4.803 0 1 IJAF C[C@@H](CC(=O)N(C)[C@@H](C[C@H](C)C(Cl)(Cl)Cl)C(=O)O)C(Cl)(Cl)Cl 147101066 HYTMKWWXLHMGOH-FXQIFTODSA-N 435.990 4.691 0 1 IJAF CCOc1cc(/C=C\c2nc3cc4c(cc3[nH]2)OCCO4)cc(Br)c1OC 586976838 CDLTYNXTKOHQGH-PLNGDYQASA-N 431.286 4.674 0 1 IJAF O=C1Nc2cc(Cl)ccc2S[C@@H]1Cc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587042015 GSBSSZJBTYWULE-GFCCVEGCSA-N 448.804 4.921 0 1 IJAF Clc1cccc(-n2nc(-c3nc4nc(Br)c[nH]c-4n3)cc2-c2ccco2)c1 587068812 ZNBIBFSFHOXPIM-UHFFFAOYSA-N 441.676 4.833 0 1 IJAF CC(=O)N1CC[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc2C1 587343718 KKTQQIVXEVQQFS-AHWVRZQESA-N 431.463 4.538 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]c2ccnc(C(F)(F)F)c12 587553141 DVNUTERIXHVCQV-YLJYHZDGSA-N 426.350 4.990 0 1 IJAF CC(C)(C)OC(=O)Nc1cnccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576364 GNOOIORGFIXHJX-DENIHFKCSA-N 434.448 4.837 0 1 IJAF COCCn1cc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587577610 OEPZBTTWONZHGX-OZXSUGGESA-N 429.472 4.870 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(F)(F)F)(c2ccccc2)N1 587705895 ODFGXXRIWQCTSH-VOJFVSQTSA-N 430.239 4.888 0 1 IJAF CCOC(=O)C[C@@]1(Cc2cccc(F)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587735176 WWBZHJCKJOZQCL-LRTDBIEQSA-N 438.312 4.653 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(C[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C2)N1 587773775 KYQMVFBAEKCKAH-BPLDGKMQSA-N 439.369 4.595 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(C(=O)C3CCOCC3)c2)N1 587833503 GPAATFBKSJGBAL-ZSEKCTLFSA-N 432.333 4.821 0 1 IJAF O=C(c1nn(-c2ccccc2C(F)(F)F)cc1O)n1nc2cc1Oc1ccc(F)cc1-2 587873830 JMVQLUYYTRZRBY-UHFFFAOYSA-N 430.317 4.394 0 1 IJAF Brc1ccc2c(c1)[C@H](c1cc(Br)cc3c1OCC3)NC1(CC1)C2 961617150 TYQRCEOQJOUGOX-QGZVFWFLSA-N 435.159 4.914 0 1 IJAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@]3(CCc4c3[nH]c3ccc(Cl)cc43)N12 962662728 JCFXLATZUYYDCG-RPBOFIJWSA-N 431.923 4.658 0 1 IJAF Cc1ccc2[nH]cc([C@]3(C(F)(F)F)N[C@H](C(=O)C(F)(F)F)Cc4ccccc43)c2c1 962729904 KZEMPVLTYNJWNQ-PKOBYXMFSA-N 426.360 4.928 0 1 IJAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@](Cc2ccncc2)(c2ccccc2)N1 963175714 MLUFKZSFZWUIHA-GCJKJVERSA-N 446.856 4.839 0 1 IJAF COc1cc(N(CC2CC2)c2ccc3cccc4c3c2CC4)cnc1C(=O)[C@@H]1C[C@@H]1C(=O)O 1772652155 VUVDRPVJLHQYMJ-RTWAWAEBSA-N 442.515 4.794 0 1 IJAF C[C@@H]1CN(C(=O)CC2CCCCC2)CCN1C(=S)Nc1ccc(C(F)(F)F)cc1 1857555794 XUAIJBULTWWVNO-OAHLLOKOSA-N 427.536 4.905 0 1 IJAF O=C(CC1CCCC1)N1CCc2nc(=NCc3cccc(Oc4ccccc4)c3)[nH]cc2C1 1857610749 OATSWSKVNLDGOV-UHFFFAOYSA-N 442.563 4.768 0 1 IJAF NS(=O)(=O)c1cccc(-c2ccc3nccc(-c4ccc(C(F)(F)F)cc4)c3n2)c1 1857638376 FBXDEMNNHOKNFW-UHFFFAOYSA-N 429.423 4.630 0 1 IJAF CCOc1ccc(OC(=O)c2sc3ncn(Cc4cccc(F)c4)c(=O)c3c2C)cc1 2920012 XZMCAIBSWFWXDZ-UHFFFAOYSA-N 438.480 4.572 0 1 IJAF COc1ccc2c(c1)CC[C@@H]([C@H]1CC[C@H](OC(C)=O)[C@@]1(C)CC(=O)NC1CCCCC1)C2 28337874 YSHCTFCXGCDPCR-FBCJSKMCSA-N 441.612 4.987 0 1 IJAF O=C(NC[C@@H]1CCCN(C2CCN(CC3CCCCC3)CC2)C1)c1ccc2ncccc2c1 28472191 JWJCLXLJNHPBMJ-QHCPKHFHSA-N 448.655 4.721 0 1 IJAF CCN(CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CCC3CCCCC3)CC1=O)C2 36126697 GMYLXTMMWJHQOZ-SANMLTNESA-N 425.661 4.500 0 1 IJAF COC(=O)[C@H](C)[C@H](O)CC[C@@](C)(O)CCC[C@H](C)CCC(=O)C(C)(C)CCCC(C)=O 43077821 XKGRANJMUQHPIW-ONFVETCGSA-N 442.637 4.629 0 1 IJAF biogenic CCCN1CCc2cc3oc(=O)n(C)c3cc2[C@@H]1c1cccc(OC(=O)c2ccccc2)c1 45350602 FJOZJJCQRQWGHS-VWLOTQADSA-N 442.515 4.708 0 1 IJAF COc1cc2c(c(OC)c1OC)[C@]1(c3ccccc3)CCCC[C@@H]1[C@@H]2NC(=O)C(F)(F)F 66123899 MYVXRWZWNSSKHO-HFXUHXBXSA-N 449.469 4.922 0 1 IJAF CC1=C2C[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@@]43C)[C@]2(C)CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C 70454879 ZPQMEFMZMSDTFM-VQGLDWJNSA-N 441.656 4.651 0 1 IJAF biogenic,in-vitro CC(=O)OC[C@@H]1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(COC(=O)C(C)C)C(=O)O)[C@H]2CC[C@@H]1C3 70457440 MBXIJWMIPXCEQF-AXRFVADWSA-N 448.600 4.843 0 1 IJAF biogenic,in-vitro Cc1cc(C)c2cc1C(=O)NCCCCCOc1cccc(c1)Sc1cc-2nc(N)n1 73224242 YWAQMMAZMRHPRU-UHFFFAOYSA-N 434.565 4.786 0 1 IJAF COc1ccccc1CCNC(=O)c1cnc(NC2CCCC2)nc1-c1ccc(F)cc1 82141316 HRIKHIUJAAVGNW-UHFFFAOYSA-N 434.515 4.618 0 1 IJAF C[C@@H](CNc1ncnc2c1nc(-c1cccc(O)c1)n2C[C@@H]1CCCO1)c1ccccc1 82187843 UFLADOCUYCFXQL-UWJYYQICSA-N 429.524 4.594 0 1 IJAF COc1cc(N2C(=S)SC[C@@]2(O)c2ccc(Cl)cc2Cl)cc(OC)c1OC 103278324 PJRWOJJUGYPWKH-GOSISDBHSA-N 446.377 4.703 0 1 IJAF CN(CCC=C(c1ccccc1)c1ccccc1)[C@@H](CCN)C(=O)NCc1ccc(F)cc1 169349914 CPZASVBTBWSZLR-MHZLTWQESA-N 445.582 4.613 0 1 IJAF Cc1ccc(CNC(=O)[C@@H](CCN)N(C)CCC=C(c2ccccc2)c2ccccc2)cc1 169349916 GACONIJYXPIXDE-MUUNZHRXSA-N 441.619 4.782 0 1 IJAF COc1ccccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1 169695023 VHEMYVJLGFHTCK-FGZHOGPDSA-N 431.488 4.844 0 1 IJAF CO[C@@]12CCC(=O)C[C@@]13CCN(CC1CC1)[C@H]2Cc1cccc(OCc2ccccc2)c13 253685546 KAAZUTVTPBFNBZ-KJYTXNCISA-N 431.576 4.682 0 1 IJAF C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@@]21C)CC(=O)OCCCN1CCOCC1 299834075 BCZLTPBZTYYAHJ-HZMCFHPPSA-N 449.676 4.830 0 1 IJAF Cc1nc2[nH]c([C@@H](N)Cc3c[nH]c4cc(Br)ccc34)nc2cc1Br 587002297 LKYSMEOMZWFMBF-ZDUSSCGKSA-N 449.150 4.515 0 1 IJAF CCOC(=O)Cc1ccc2nc(-c3csc(Nc4cccc5ncccc45)n3)[nH]c2c1 587016637 DPMSPJVNCBHXTJ-UHFFFAOYSA-N 429.505 5.084 0 1 IJAF O=C(Nc1ccccc1)Nc1nc(Cc2nc3cc(-n4cccn4)c(F)cc3[nH]2)cs1 587019887 ZGOBIZFRPFZCRK-UHFFFAOYSA-N 433.472 4.579 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC[C@]13CCN(C(=O)OCc1ccccc1)C3)CC2=O 587475187 MZBLJHLBIRXPFS-CLJLJLNGSA-N 435.520 4.871 0 1 IJAF O=C1C[C@@]2(C=C(CO)OC=C2OCc2ccccc2Cl)Oc2c1ccc1c2CCCC1 587508803 TXEVZTIKLULIAC-RUZDIDTESA-N 438.907 4.887 0 1 IJAF COc1ccc(Cn2cccc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587579576 UVIYURHLLXWFQL-JYFHCDHNSA-N 427.456 4.954 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(=O)c(OCc2ccccc2)co1 587617037 OGGKXFFPWGASBH-BVAGGSTKSA-N 442.423 4.627 0 1 IJAF O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1nc2cc3c(cc2s1)OCCO3 587661724 BTBGBGMGFNWWQJ-UHFFFAOYSA-N 431.448 4.573 0 1 IJAF Cc1cc(C(F)(F)F)n(-c2nc(C(=O)n3nc4cc3Oc3ccc(F)cc3-4)cs2)n1 587874299 TWOYBUCIOMYTEA-UHFFFAOYSA-N 435.362 4.453 0 1 IJAF Cc1ccc(OCC(=O)n2nc3cc2Oc2ccc(F)cc2-3)c(-n2nc3ccccc3n2)c1 587875851 OGVLLAXMRINIDT-UHFFFAOYSA-N 441.422 4.556 0 1 IJAF Fc1cccc2c1CCN([C@H]1CCSC1)[C@H]2c1c(Cl)cccc1N1CCOCC1 962710240 PNZIFNSTOMKGPI-QMHKHESXSA-N 432.992 4.769 0 1 IJAF Cc1ccc(C[C@@]2(C3CC3)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963152460 VJIZKZLPPCVMIW-WZONZLPQSA-N 428.554 4.546 0 1 IJAF CC(C)(C)C(=O)C[C@@]1(C(F)(F)F)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963182414 OXGUCCDTLLGGSI-BLLLJJGKSA-N 445.787 4.721 0 1 IJAF CCCN1[C@H](C)Cc2ccccc2[C@]12c1ccccc1C(=O)c1c(O)ccc(NC(C)=O)c12 963229061 MXIXBKQWKBPSJU-JYRCXFKTSA-N 440.543 4.844 0 1 IJAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@H](c2ccc(OCc3ccc(F)c(F)c3)cc2)N1 963238463 ZDJRDVJDMIJFOK-LOSJGSFVSA-N 446.453 4.780 0 1 IJAF COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(Oc2nc3cc(Cl)ccc3nc2C)cc1 1772592604 YTTNSUOUPNSZIE-FQEVSTJZSA-N 441.915 4.701 0 1 IJAF C[C@@H]1CCCC[C@H]1N(C)C1CCN(CCCNC(=O)C=Cc2ccccc2Cl)CC1 1857589866 FLDUIORQSZUCFH-HYBUGGRVSA-N 432.052 4.834 0 1 IJAF FC(F)(F)Oc1ccc(N=c2[nH]cc[nH]c2=Nc2ccc(OC(F)(F)F)cc2)cc1 1911584328 GYQKIUQGOHAJFH-UHFFFAOYSA-N 430.308 4.605 0 1 IJAF CCCOc1c2c(cc3c1C(=CCC(C)C)C=C(C(=O)OCC)O3)O[C@@H](C(C)(C)O)C2 2356359782 SOBGBCFVXHCSQK-OAQYLSRUSA-N 430.541 4.819 0 1 IJAF CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356514934 SBSXXCCMIWEPEE-ALKMYDPISA-N 448.688 4.835 0 1 IJAF CC1(C)[C@H]2CC(=O)O[C@]3(C)C4=CC(=O)O[C@@H](c5ccoc5)[C@@]4(C)CC[C@H]3[C@]2(C)C=C[C@H]1O 2356702643 NCNXULVCMORARX-OMFGRGLVSA-N 440.536 4.505 0 1 IJAF Cc1cc(N2CCOCC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12 3649701 JTQQWRBRIOITIO-UHFFFAOYSA-N 446.334 4.704 0 1 IJAF COc1ccc(Nc2ncc(C(=O)NC[C@H]3COc4ccccc4O3)c3ccccc23)cc1 4734297 UQKMHNYTCVKUIE-IBGZPJMESA-N 441.487 4.557 0 1 IJAF Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cc(F)cc(CN(O)C(N)=O)c1 13604028 JMMFBHFCUVNGKP-UHFFFAOYSA-N 439.365 4.657 0 1 IJAF Cc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2F)cc1 13643365 YDFSVSGREUOAEZ-UHFFFAOYSA-N 447.554 4.797 0 1 IJAF CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccnc2)[C@H]1O 13673061 HLVLUZFPSKJSEK-DNQXCXABSA-N 444.641 4.795 0 1 IJAF CCCCc1nc(Br)c(CO)n1Cc1ccc(-c2ccccc2C(=O)O)cc1 13823682 SWNYCCJZPKFKMO-UHFFFAOYSA-N 443.341 4.894 0 1 IJAF CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N(CCO)Cc3ccccc3)nc21 26473188 HTNXHHPPGYAMEJ-UHFFFAOYSA-N 436.947 4.803 0 1 IJAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1nc2ccccc2n1CCc1ccncc1 28822079 VLLMKJWVQDJUPD-UHFFFAOYSA-N 426.398 4.825 0 1 IJAF CCn1nc(C)c2c1CCN([C@H](C(=O)NC)c1ccccc1)[C@H]2CCc1cccc(C)c1 49036034 GVRHRBWMTIBLNU-OZXSUGGESA-N 430.596 4.539 0 1 IJAF CN(C)CCOc1ccc([C@@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1 49053883 RBBNVYUJSNUMKA-MHZLTWQESA-N 445.515 4.865 0 1 IJAF CCN(CCCCN1CC[C@@H]2CCCC[C@@H]2C1)S(=O)(=O)c1cnc2ccccc2c1 73169517 ABMOEXQUVMIFAR-RBBKRZOGSA-N 429.630 4.538 0 1 IJAF CCCCNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccccc1)C(=S)NC)CC(C)(C)O2 82167277 SSAXCDPLYCOWJZ-OAQYLSRUSA-N 439.625 4.825 0 1 IJAF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@H]4CN(Cc5ccccc5Cl)C[C@@H]3N4)cc2)cc1 100089088 KUMYNBRBQJXOGY-OOSCYNTBSA-N 445.994 4.649 0 1 IJAF COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)c2[nH]c4ccccc4c2[C@H]2c4ccccc4C[C@@H]32)cc1 195517949 NOUHXKFGLHBKDC-BESOESOGSA-N 434.495 4.768 0 1 IJAF O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3C[C@H]4C[C@H]3CO4)ccc2c1 253837773 DCTXDZRQZOKNLS-VQTJNVASSA-N 441.453 4.802 0 1 IJAF CC(C)COc1cc2nc([C@H](N)Cc3ccc(O)c(Cl)c3)[nH]c2cc1Br 587052965 VUNMDEIOXXTMBH-CQSZACIVSA-N 438.753 4.962 0 1 IJAF Cc1csc([C@](O)(Cc2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)C(F)(F)F)n1 587094710 UAJSCBMQCYQCLX-CYBMUJFWSA-N 429.773 4.993 0 1 IJAF COC(=O)c1cc(Br)c2[nH]c([C@@H](C(C)C)N(C)C(=O)OC(C)(C)C)nc2c1 587198291 XISSNKNHOQBOPG-OAHLLOKOSA-N 440.338 4.676 0 1 IJAF CCOC(=O)CCC[C@@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342156 ZIMSBCVKCRRDNR-RSXGOPAZSA-N 449.478 4.914 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cnn(-c3ccccc3)c1N)(c1c[nH]c3ccccc13)O2 587390329 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O=C(NC1CCCCC1)C1CCN(Cc2cccc(NC(=O)[C@H]3C[C@@H]4CC[C@H]3C4)c2)CC1 1772634034 UFIYRLCEYHWOND-WPWBMXPQSA-N 437.628 4.722 0 1 IJAF COc1ccc2c(c1)CC[C@@H](Cc1cc[n+](Cc3ccccc3Cl)cc1C(C)=O)C2=O 1857536756 UBEWDAZDEWQEMO-FQEVSTJZSA-N 434.943 4.875 0 1 IJAF Cc1noc(C)c1-c1cc(C(F)(F)F)cc(S(=O)(=O)NCCc2cccc(F)c2)c1 1857635989 WRORAKALEPTACE-UHFFFAOYSA-N 442.434 4.637 0 1 IJAF C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@]1(O)[C@@H](O)C3 2356734990 OKHIHQSRFVSUFP-KVOIZNJESA-N 434.661 4.733 0 1 IJAF COc1ccc(-c2onc(-c3ccc(F)cc3)c2C(=O)NCC(C)C)c(OC)c1OC 773821 RCUNWPFEPOZBKW-UHFFFAOYSA-N 428.460 4.559 0 1 IJAF C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](NCc1ccccc1)CC1(CCCCC1)O2 5070943 PFYIARWZDSIGKI-HYBUGGRVSA-N 435.612 4.683 0 1 IJAF CCOC(=O)[C@@H]1SC([C@H](C#N)c2ccccn2)=N[C@]1(c1ccc(C)cc1)C(F)(F)F 13428511 PRBOUMGDWMUWMP-SYNHAJSKSA-N 433.455 4.532 0 1 IJAF O=C1O[C@@H](c2ccnc3ccccc23)CN1C1CCN(Cc2cc3ccccc3[nH]2)CC1 28892460 CPIBHOSTAJXYKE-RUZDIDTESA-N 426.520 4.874 0 1 IJAF COc1cc2c(cc1OC)N(C)C(=O)/C2=C/c1ccc(NC(=O)Nc2ccccc2)cc1 28900523 FSYYCYVHSCOFQG-DEDYPNTBSA-N 429.476 4.865 0 1 IJAF O=C(Nc1cnn(-c2cccc(C(F)(F)F)c2F)c1)c1ccc(Nc2ccncn2)cc1 28953181 SUZLKSUOSWNQIM-UHFFFAOYSA-N 442.376 4.816 0 1 IJAF [O-][n+]1cc([C@@H](Cc2ccncc2)c2ccc(Cl)cc2)cc(OC(F)F)c1OC(F)F 29240976 WRBBAAICBLTVQL-INIZCTEOSA-N 442.796 4.946 0 1 IJAF CCCc1nc2c(n1COc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=O)CCCC2 29345288 KSUHUULTTOWAAY-UHFFFAOYSA-N 442.523 4.628 0 1 IJAF CCn1nc(C)c2c1CCN([C@@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1cccc(C)c1 58512692 GVRHRBWMTIBLNU-ZEQKJWHPSA-N 430.596 4.539 0 1 IJAF Cc1ccc(S(=O)(=O)N2CCN(c3cc(-c4cccs4)nc4ccccc34)CC2)cc1 64497249 BBKOEEJNNLFYQS-UHFFFAOYSA-N 449.601 4.783 0 1 IJAF CC[C@H](CO)Nc1nc(NC(c2ccccc2)c2ccccc2)c2ncn(C(C)C)c2n1 95561854 TVKNGTKVRLWUPH-HXUWFJFHSA-N 430.556 4.792 0 1 IJAF C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](O)(CC3CC3)CC2)cc1)C(F)(F)F 101176318 IXJONFBLCYMLME-ILWGZMRPSA-N 425.491 4.535 0 1 IJAF CC1(C)c2cc(O[C@H]3CCOC3)ccc2C(=O)c2c1[nH]c1cc(Br)ccc21 114801893 YXWIVQYPXZRRJQ-AWEZNQCLSA-N 426.310 4.968 0 1 IJAF Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc3c2cnn3-c2ccccc2C)nc1 141775575 BDSXWEQKLZRWIH-UHFFFAOYSA-N 448.530 4.733 0 1 IJAF c1ccc(COc2ccc(-c3cnc4nnc(Cc5c[nH]c6ccccc56)n4n3)cc2)cc1 200677783 ODOOSJSQYKPPMA-UHFFFAOYSA-N 432.487 4.837 0 1 IJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nc1-c1cccc(C)c1C 203332836 CSRIDXHGKXZTTL-FQEVSTJZSA-N 438.911 4.973 0 1 IJAF Cc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 213913073 AVAIXFPYWYLLRM-UHFFFAOYSA-N 447.750 4.921 0 1 IJAF CN(CCCn1c(=O)oc2cc3c(cc21)[C@H](c1ccccc1)CC3=O)Cc1ccccc1 299823720 SRRZCSAXSHSITO-NRFANRHFSA-N 426.516 4.835 0 1 IJAF O=C1c2ccoc2CC[C@@H]1Cc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 586907910 ORNMVBXMUJVXTH-MRVPVSSYSA-N 429.192 4.805 0 1 IJAF N[C@@H](Cc1cccc(Br)c1)c1nc2cc(Cl)cc(Br)c2[nH]1 586984517 RVPUWSORIJHGRF-LBPRGKRZSA-N 429.543 4.984 0 1 IJAF O=S(=O)(Nc1cc(-c2nc3cc(Cl)cnc3[nH]2)ccc1Cl)c1ccc(F)cc1 587170488 FEWKNQXQDQBHKZ-UHFFFAOYSA-N 437.283 4.872 0 1 IJAF CCC[C@]1(c2cc3c(cc2N)OCCO3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335285 LBNWQULBURQEDG-AOYPEHQESA-N 449.478 4.939 0 1 IJAF COC(=O)c1ccc(OCCOc2cccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)c2)cc1 587398189 CMYDMGKNKIZQQY-XMMPIXPASA-N 447.487 4.528 0 1 IJAF O=C1C[C@@H](c2cccc3[nH]nc(I)c23)Oc2c1ccc1c2CCCC1 587503737 IGAVQOTZJDXOHB-KRWDZBQOSA-N 444.272 4.753 0 1 IJAF O=C(O)c1cccc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587606366 DVWMSOZGPJFHDD-WNCULLNHSA-N 438.435 4.996 0 1 IJAF COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(Br)c1 587676067 FBUCGOIFXCANGW-HUTHGQBESA-N 429.127 4.983 0 1 IJAF COc1cccc([C@]2(CC(=O)C(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587719214 KRRNSANNQDCDAP-GIPWTMENSA-N 442.275 4.599 0 1 IJAF CCOC(=O)Cc1cccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1F 587725511 QQJZYMYHMLOFRJ-XUSGNXJCSA-N 438.312 4.631 0 1 IJAF C[C@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)N[C@H](C)Cc1cc(Br)c(F)cc12 587762624 UIBHBBVQQDKYAT-UVARLRKDSA-N 427.358 4.737 0 1 IJAF CCOC(=O)c1[nH]c2ccccc2c1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587795428 XBLTWBDBZYSLIS-WLRWDXFRSA-N 431.305 4.870 0 1 IJAF O=C(c1ccn(COc2ccc(F)c(Cl)c2)n1)n1nc2cc1Oc1ccc(F)cc1-2 587874391 YMLQKUGJYNFHMU-UHFFFAOYSA-N 428.782 4.509 0 1 IJAF CC(C)[C@@H]1CC[C@@H](C)C[C@H]1Oc1ccc(O)n1-c1cc(C(=O)O)ncc1Br 587941411 ORWHKVGWYSMDCG-IIYDPXPESA-N 437.334 4.878 0 1 IJAF COc1ccc(-c2cc(O)n(-c3nc(-c4ccc(F)cc4NC(C)=O)cs3)c2O)cc1 587944200 COOBXOASHGZQMX-UHFFFAOYSA-N 439.468 4.785 0 1 IJAF COc1cc([C@H]2C3=C(O)CCCC3=Nc3nc(-c4cccc(C)c4)nn32)cc(OC)c1OC 618016711 BXBJCYHINDOYHH-QFIPXVFZSA-N 446.507 4.951 0 1 IJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@]1(CCC[C@H]1C1CC1)N2C(=O)OC(C)(C)C 962707999 MGDGBLOPUFJCJF-MUEKUWCCSA-N 429.532 4.882 0 1 IJAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@]2(C=C(c3ccccc3)Oc3ccccc32)N1 962978550 RSGDNKMMMCQGIC-HOYKHHGWSA-N 439.845 4.894 0 1 IJAF O=C(O)c1cccc2c1CCN[C@@]2(c1cccc(F)c1)c1ccccc1Br 963121595 JYYGCDFLXQRHKO-JOCHJYFZSA-N 426.285 4.724 0 1 IJAF CCCCCCOC(=O)C[C@@]1(C)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963172909 DZFYFOAIWPKUSC-IFXJQAMLSA-N 435.870 4.687 0 1 IJAF Cc1cc2c(cc1O)[C@H](CC1(NC(=O)OC(C)(C)C)CCCCCCC1)N[C@H](C(=O)O)C2 963554182 STLHRMPAJOHCCM-PMACEKPBSA-N 446.588 4.739 0 1 IJAF CCOC(=O)[C@@](C)(CC)[C@@]1(C)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963863283 SBXRAXXDVYJKBG-ZYKLXPEUSA-N 447.572 4.826 0 1 IJAF O=S(=O)(c1ccc(-c2cnc(C3CC3)o2)cc1)N1CCCOc2ccc(Cl)cc21 1772649743 WTSKKLMJOQOMND-UHFFFAOYSA-N 430.913 4.850 0 1 IJAF CCn1c2ccccc2c2cc(-c3nc4cc(S(=O)(=O)O)ccc4n3CCOC)ccc21 1857608369 FEIYGMUAGJMYFI-UHFFFAOYSA-N 449.532 4.724 0 1 IJAF CN1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1=O 1857648302 ADGNHDAHGYNARD-UHFFFAOYSA-N 430.939 4.596 0 1 IJAF CC(C)C(=O)CC[C@H](CO)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@H]1[C@H](O)C3 2356645658 ZDFMXRJHKWGTDF-IGTHQLIZSA-N 432.645 4.655 0 1 IJAF COCCCn1c(SCC(=O)n2c(C)c(C)c3ccccc32)nnc1-c1ccoc1C 4374463 KSYZFJBSPTXSHY-UHFFFAOYSA-N 438.553 4.887 0 3 IJAF Cc1c(C(=O)N(C)Cc2ccc(F)cc2)sc(=O)n1Cc1ccc(Cl)c(Cl)c1 61905830 XETTWDXILVAWCB-UHFFFAOYSA-N 439.339 4.985 0 3 IJAF CC[C@H](C)[C@@H](CO)NC(=O)c1c(-c2ccc(OC)cc2)noc1-c1ccc(F)cc1Cl 774143 OSEGAVGBWNMYAH-ORAYPTAESA-N 446.906 4.947 0 1 IJAF CCOc1cccc(-c2onc(-c3ccc(OC)cc3)c2C(=O)N[C@@H](CO)[C@@H](C)CC)c1 774166 LCXMPHPCLKKATM-KKSFZXQISA-N 438.524 4.553 0 1 IJAF CN(Cc1ccccc1)C(=O)[C@H]1CCCN(c2ncnc3c2sc2cccc(F)c23)C1 8912815 HCLDBUAOQBTNEH-KRWDZBQOSA-N 434.540 4.859 0 1 IJAF COc1cc2c(cc1OC)-c1cc(Nc3ccc(C)c(Cl)c3Cl)nc(=O)n1CC2 29246840 CXEJKNDLFXHTHR-UHFFFAOYSA-N 432.307 4.842 0 1 IJAF Cc1cnc(Nc2ccccc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1 44667947 AICUOEJPCSKION-OAQYLSRUSA-N 447.926 4.641 0 1 IJAF in-vitro Cc1nnc2c(NC(=O)NC3CCCC3)cc3ccc(-c4cccc(CN(C)C)c4)cc3n12 45227412 XJCLUDKOGDGKKX-UHFFFAOYSA-N 442.567 4.984 0 1 IJAF Fc1cccc(CCNc2ncnc3c2nc(-c2ccsc2)n3CCc2ccccn2)c1 82179569 TYVHXVBCKYKDNS-UHFFFAOYSA-N 444.539 4.986 0 1 IJAF Cc1cc(OCc2cnnn2/C=C/c2ccccc2)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21 95595649 VMFOPAUXTXNXDC-UNGKZGOGSA-N 429.520 4.898 0 1 IJAF COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2Cc2ccccc2OC)[C@H](CO)N3)c1 95878077 XCJPSIGYXKJCSW-BUALBWRZSA-N 430.548 4.720 0 1 IJAF CS(=O)(=O)NCCCCN1c2ccc(Cl)cc2Sc2cc3ccccc3nc21 96905909 LBMZDVINJPQJMM-UHFFFAOYSA-N 433.986 4.820 0 1 IJAF COc1cc([C@@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)OC[C@H]2CCCO2)cc(Cl)c1O 103997428 OJLNAGNBQBGUFY-VLIAUNLRSA-N 447.915 4.585 0 1 IJAF CC(C)(C)NC(=O)[C@@H](c1ccsc1)N(C(=O)Cc1cccnc1)c1ccc(F)cc1 139053524 YRDMBZDUMUSVDL-OAQYLSRUSA-N 425.529 4.514 0 1 IJAF CN1CC[C@H](c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CCC1=O 139129538 RJPPEFFGEGMKFF-QGZVFWFLSA-N 440.503 4.707 0 1 IJAF O=C(Nc1nc2ccc(Cl)cc2s1)N1CC=C(c2ncc(CO)cc2Cl)CC1 141061144 VWMDGICNSIMQDJ-UHFFFAOYSA-N 435.336 4.812 0 1 IJAF C[C@@H]1c2nnc(-c3coc(C4CC4)n3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1 142891865 XGKUVYHGLKSCMQ-CQSZACIVSA-N 431.521 4.756 0 1 IJAF COc1ccc(C(=O)Nc2nc3c(s2)C[C@@]2(C)CC[C@@H]4[C@H](OC(=O)[C@@H]4C)[C@@H]2[C@@H]3C)cc1 169361074 FSLWIQWUZSYLBI-XMCPNKHHSA-N 440.565 4.658 0 1 IJAF O=C(Cn1ccc2cc(-c3cnc4ccccc4c3)ccc21)N[C@@H](Cc1ccccc1)C(=O)O 299833948 PSQPFBXZPKGBLR-VWLOTQADSA-N 449.510 4.669 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc2nc(Cc3sc(-c4ccccc4)nc3C)[nH]c2c1 587012566 TWRPTAWXJKNLRX-UHFFFAOYSA-N 440.594 4.616 0 1 IJAF Cn1nc(-c2nc3c(Cl)cncc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587129136 CICYXVWGSDLVRH-UHFFFAOYSA-N 426.814 4.828 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)[C@@H](F)C1 587331800 BXIKTUOOSQQJOI-SKPFHBQLSA-N 445.462 4.608 0 1 IJAF C[C@@]1(CC(=O)NC2CCCCCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587333000 HCJQCBASQSYBEV-NOZRDPDXSA-N 425.500 4.878 0 1 IJAF C[C@]1(c2cc3c(s2)SCC(=O)N3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587373677 MUGDPJZWNKLPSN-SIKLNZKXSA-N 441.505 4.911 0 1 IJAF CCOC(=O)CC[C@@]1(c2ccccc2Br)CC(=O)c2cc(C)cc(N)c2O1 587375687 FGDVHRZCBIJNHT-NRFANRHFSA-N 432.314 4.544 0 1 IJAF COC(=O)[C@H](Oc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OC)c1ccccc1 587400382 NGPJLRMHZURHCS-LADGPHEKSA-N 447.487 4.585 0 1 IJAF C[C@]1(c2ccc(S(=O)(=O)N3CCCCC3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587531771 JJNFDAGFLNFJKQ-RUZDIDTESA-N 439.577 4.621 0 1 IJAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(Br)c1O 587540758 QXCJQGJVNQXUQN-IERDGZPVSA-N 443.249 4.572 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccccc1)[C@@H]1N[C@H]1c1ccccc1 587596657 QUYXCOQOSCWWBS-ACWWYGLDSA-N 435.479 4.962 0 1 IJAF CCOC(=O)C[C@@]1(CCc2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599718 ZDWDWFSVTCYHBM-ZEQKJWHPSA-N 432.472 4.679 0 1 IJAF COc1ccc(-n2ncc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c2C)cc1 587765849 UPOXQCNDQPGVLC-GTJPDFRWSA-N 430.321 4.715 0 1 IJAF CCOC(=O)[C@H](CC)[C@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587797668 MTWFYLHITBZGQN-JKXTWKSPSA-N 434.349 4.955 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1nncc(-c2ccc(OC)cc2)n1 587865592 CFCVFVLTKBDCKD-UHFFFAOYSA-N 441.413 4.817 0 1 IJAF CN(CCc1ccccc1)c1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 653845413 TWIWEJKVTMCTGD-UHFFFAOYSA-N 439.346 4.981 0 1 IJAF O=C(NCCN1CCCCC1)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1 653913928 VXROMVYZCFBGLT-UHFFFAOYSA-N 442.926 4.773 0 1 IJAF COc1cc([C@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)ccc1OC(=O)C1CC1 962719385 YUHUGJCWRBRGCV-HXOBKFHXSA-N 427.541 4.603 0 1 IJAF COc1cccc2occ([C@@H]3NCC4(CCOCC4)c4cc(C(F)(F)F)ccc43)c(=O)c12 962955466 MNPXFMWNLICIRF-OAQYLSRUSA-N 445.437 4.561 0 1 IJAF Fc1cccc([C@@]2(c3cccc(CN4CCCC4)c3)NCCc3nc4ccccn4c32)c1 962979946 BFGZETUNSREVTO-HHHXNRCGSA-N 426.539 4.507 0 1 IJAF CCOC(=O)[C@@]1(c2ccc(Br)cc2C)c2ccc(F)cc2C[C@@H]2CCCN21 963114148 RYCIHUMTPCPTMY-PGRDOPGGSA-N 432.333 4.724 0 1 IJAF CNC(=O)C[C@H](C)c1ccc2nc(C)[nH]c(=N[C@H](C)c3cccc(C(F)(F)F)c3)c2c1 1857598612 NMSQYYFKKUHCIX-UONOGXRCSA-N 430.474 4.792 0 1 IJAF CCCCCn1ncc2c1CC[C@H](N=c1nc3c(-c4ccc(F)cc4C)cccn3[nH]1)C2 1857636906 FWUMZYLQQFMPHQ-FQEVSTJZSA-N 432.547 4.622 0 1 IJAF CC(C)C(=O)[C@H]1C[C@@H](C)[C@@H]2[C@@H](C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O1 2356468960 WHWYXQVLFYMSBH-IZYDRPOGSA-N 430.629 4.814 0 1 IJAF COc1ccc(CNC(=O)C[C@@H]2C[C@H](C(C)C)[C@H](CNC(=O)C(C)(C)C)C=C2C)cc1 2356640775 QGWTXAJRYABDDB-QNWVGRARSA-N 428.617 4.718 0 1 IJAF COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCC2=CCCCC2)[C@@H]1c1cccs1 9432500 MAQMDHPLLYZZJD-PKTZIBPZSA-N 438.593 4.682 0 1 IJAF CCCCCc1ccc(-c2ccc(CCC[C@@H](P(=O)(O)O)S(=O)(=O)O)cc2)cc1 13746380 DURLQMLIQOQIJT-NRFANRHFSA-N 440.498 4.801 0 1 IJAF CN(CCc1ccccc1)C(=O)Cn1cc(C(=O)O)c2cc(OCc3ccccc3)ccc21 13758669 HZGYPACUQOAVMX-UHFFFAOYSA-N 442.515 4.620 0 1 IJAF COc1cc2c(cc1OC)[C@@H](CCN1CCN(c3ccc(Cl)cc3)CC1)OC(C)(C)C2 27899529 NNOWBXBHQCUCHN-JOCHJYFZSA-N 445.003 4.962 0 1 IJAF COc1ccc(COC(=O)[C@H](CSCC2CCCCC2)NC(=O)C2CCCC2)cc1 28005367 BPEYIOCYFULLJL-QFIPXVFZSA-N 433.614 4.727 0 1 IJAF Cn1cnc(NCc2ccncc2)c1C(=O)Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1 28889755 IVVUEJITPKKCOQ-UHFFFAOYSA-N 443.351 4.717 0 1 IJAF O=C(Nc1ccc(Br)cc1Br)C(C(F)(F)F)C(F)(F)F 68573852 WLSNKEBEZLKROC-UHFFFAOYSA-N 428.952 4.891 0 1 IJAF biogenic O=C(c1ccccc1)N1CC(CN[C@@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)C1 72185459 MGJUBFNMMRKDFP-QFIPXVFZSA-N 425.454 4.552 0 1 IJAF CC[C@H](C)NC(=O)c1cnc(NCc2c(OC)cccc2OC)nc1-c1cccc(C)c1 82146635 ALDZCVPTGILHPD-KRWDZBQOSA-N 434.540 4.610 0 1 IJAF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H]5CCCC[C@@]54C(C)=O)[C@@H]3CC(=O)[C@@]2(O)C1 95598925 DMAXEADUOQCSHM-YLDDSUOUSA-N 444.612 4.630 0 1 IJAF CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc3c(c2)OCO3)C2=C(O)CC(C)(C)CC2=N1 103868641 RRKWTYVEEHMGAW-OPAMFIHVSA-N 439.508 4.582 0 1 IJAF CCNC(=O)COc1cccc([C@H](C)Nc2cc(-c3ccc4ccn(C)c4c3)nc(C)n2)c1 142801013 JSDPKTVDSGMIDW-KRWDZBQOSA-N 443.551 4.632 0 1 IJAF O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@@H](O4)[C@H]3c3nc4cccc(Cl)c4[nH]3)ccnc2N1 150330148 WGOAGRVDPBMCKW-JAXLGGSGSA-N 444.878 4.930 0 1 IJAF CC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccc(-c3cncs3)cc2)C2CC2)CC1 207702089 XHAMGIMAFCVDRW-UHFFFAOYSA-N 427.570 4.814 0 1 IJAF C[C@@H]1c2nnn(-c3ncccc3F)c2C=CN1C(=O)c1cccc(C(F)(F)F)c1Cl 225992312 CDPGTEHMWWBZAD-SNVBAGLBSA-N 437.784 4.661 0 1 IJAF COC(=O)c1cc2nc(-c3ccccc3/C=C\C(=O)O)[nH]c2c(F)c1Nc1ccccc1 586881337 WRZQFGZIFUGUHS-QXMHVHEDSA-N 431.423 4.997 0 1 IJAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2cc(Cl)cc(F)c2[nH]1 586947207 YUQLGPUEBLBCMU-UHFFFAOYSA-N 427.935 4.624 0 1 IJAF O=C(O)CSc1ncccc1-c1nc2c(Br)cc(C(F)(F)F)cc2[nH]1 586966666 IVAZDSJUTORGLI-UHFFFAOYSA-N 432.221 4.583 0 1 IJAF CCOC(=O)C[C@]1(c2cccc(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587329907 DNQXXHIXUIUFIZ-UKILVPOCSA-N 438.426 4.878 0 1 IJAF CN(C)CCOc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587337824 OYRHFKYEIHLWQO-RSXGOPAZSA-N 435.495 4.746 0 1 IJAF COc1ccc(-c2nc3scc(C)n3c2[C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587452497 NPLJCCLWPKEJOI-HXOBKFHXSA-N 432.501 4.877 0 1 IJAF Cc1onc(C(=O)O)c1COc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587527163 RGXWWFBZHRYTPU-QFIPXVFZSA-N 433.460 4.846 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCOc1cc(Br)ccc12 587545455 MMMAQMAEJVSOCB-KNQAVFIVSA-N 439.261 4.794 0 1 IJAF Cc1[nH]c2ccccc2c(=O)c1CC[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587586230 JLJYJWAKXTWLEN-WNCULLNHSA-N 441.483 4.895 0 1 IJAF Cc1ccc(-c2cnnc(-n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)n2)cc1C 587657455 XMILBZQOQVKWJA-UHFFFAOYSA-N 441.441 4.800 0 1 IJAF C[C@@H]1CCC[C@@H](NC(=S)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)[C@@H]1C 587657582 ACZDKHMVOZYOMT-ARGWCVDVSA-N 427.520 4.889 0 1 IJAF CCN(CC)c1ccc(-c2nn(C(=O)Cc3cccs3)c(=O)c3ccccc23)c(O)c1 587670064 NADLDQSEYWOJPK-UHFFFAOYSA-N 433.533 4.560 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(-c3ccccc3)nc3ncccn23)N1 587776341 WRWOQJPTKHEOEX-RNODOKPDSA-N 437.316 4.922 0 1 IJAF COc1cccc([C@@H]2CC(=O)C[C@]3(C2)N[C@@H](C)Cc2ccc(F)c(Br)c23)c1 587804794 BVBZHUVVJGIMKE-IATAILRESA-N 432.333 4.863 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccc(Cn2nc(C)cc2C)o1 587862960 NBDSAMLHXGPHRI-UHFFFAOYSA-N 444.413 4.721 0 1 IJAF CCOc1ccc([C@@]2(c3cnccc3C)c3cc(OC)c(OC)cc3C[C@H](C)N2C)cc1 962629400 HQEFWCBTKJKPEW-PPHZAIPVSA-N 432.564 4.974 0 1 IJAF Cc1cccc([C@@]2(c3cccc(CN4CC=CC4)c3)NCCc3c2c(C(C)C)nn3C)c1 962918993 JQUWFFZFGJZWDL-NDEPHWFRSA-N 426.608 4.661 0 1 IJAF Fc1ccc2c(c1)C[C@H]1CCCN1[C@@H]2c1cnc(N2CCN(c3ccccc3)CC2)s1 963090243 IJOJWJMPAFYYGD-QPPBQGQZSA-N 434.584 4.719 0 1 IJAF COc1cc2c(cc1OC)[C@@H](c1cccc3ncsc13)N(C(=O)c1ccccc1N)CC2 963151398 WQCSQMABSODVEN-HSZRJFAPSA-N 445.544 4.684 0 1 IJAF Cc1ccc(Sc2ncccc2[C@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963219129 CRTJMYJNWUKCCY-XZOQPEGZSA-N 427.529 4.778 0 1 IJAF Cc1ccccc1C(=O)NCc1ccc(CNS(=O)(=O)c2cccc3ccccc23)cc1 1857565864 BMJJLGZXOSONHK-UHFFFAOYSA-N 444.556 4.557 0 1 IJAF COC(=O)N[C@H](c1ccc(C(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1 1857609522 DVPFTZLRXCOKED-NRFANRHFSA-N 439.408 4.676 0 1 IJAF CCNC1=N[C@H](c2cccc(F)c2)C(C(=O)OC)=C(C)N1Cc1ccccc1C(F)(F)F 199430159 AGCGYLVOCJKBDQ-HXUWFJFHSA-N 449.448 4.814 0 3 IJAF O=C(NCc1cccc(OC(F)(F)F)c1)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccccc1 4052510 CSZFHINRUAAMTB-IRLDBZIGSA-N 440.421 4.993 0 1 IJAF [O-][n+]1cc([C@H](Cc2ccncc2)c2ccc(Cl)cc2)cc(OC(F)F)c1OC(F)F 29240984 WRBBAAICBLTVQL-MRXNPFEDSA-N 442.796 4.946 0 1 IJAF N#Cc1cc(COc2ccc3c(c2)cc2n3CCO[C@H]2CC(=O)O)cc(OC(F)(F)F)c1 114901900 AATFDQYTMDDOJM-FQEVSTJZSA-N 446.381 4.537 0 1 IJAF CC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)[C@@](O)(C(F)(F)F)c2ccccc2-3)CC1 144730789 QFSPZWDOELGLQK-JOCHJYFZSA-N 434.458 4.522 0 1 IJAF O=C(c1ncc(I)o1)[C@@H]1COc2cc(Oc3ccccc3)ccc2C1 169336455 YDCZMFFBXORDCN-ZDUSSCGKSA-N 447.228 4.506 0 1 IJAF CCCOc1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC(C)(C)C)c2cccnc2)cc1 199713730 ONGITUYGKXURSF-JOCHJYFZSA-N 435.524 4.766 0 1 IJAF CCOC(=O)c1cc(Br)c2[nH]c([C@H](C)Oc3ccc(F)c(F)c3)nc2c1 587149451 GMWULKRXAGQWSF-VIFPVBQESA-N 425.229 4.920 0 1 IJAF Cc1c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)nnn1-c1ccc(F)cc1 587330284 DQJDLWRHMPASTB-WIOPSUGQSA-N 447.441 4.834 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(Br)cnn1Cc1ccc(Cl)cc1)O2 587376554 JHTFDFSIKMBDDT-SFHVURJKSA-N 446.732 4.944 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OCc3ccccc3)CC13CC3)CC2=O 587476523 VGESOKCQQLNQJU-AREMUKBSSA-N 435.520 4.871 0 1 IJAF COc1ccc([C@@]2(CCC(=O)CCC(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587527054 UPZJKQCFWXPNSV-AREMUKBSSA-N 436.504 4.649 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cn2cc(Br)ccc2n1 587541895 DTGSXBKKENOGMY-GHTZIAJQSA-N 437.249 4.505 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(Cl)ncc1Br 587549740 XUHAIJMWXSWZJV-LPHOPBHVSA-N 432.657 4.906 0 1 IJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(CCOCc3ccccc3)[nH]c2c1 587566504 PZNJMSPADZZFKP-UHFFFAOYSA-N 441.940 4.776 0 1 IJAF O=C(O)CCn1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587580899 ZXWYACZFFRDGFP-RCZVLFRGSA-N 429.428 4.525 0 1 IJAF O=C(O)c1cc([C@@]2(Cc3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c[nH]1 587586744 DGWDWDVPWIPOAD-ATIYNZHBSA-N 441.439 4.518 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12CCC1(CC2)C(=O)Nc2ccccc21 587598791 YIFUNMZIFVXMPI-ZUOMXFFYSA-N 427.456 4.557 0 1 IJAF COc1cccc(-c2ccnc(-n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)n2)c1 587655921 DMSOGMPHZDDZKL-UHFFFAOYSA-N 442.425 4.797 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)c2ccc(F)cc2)(C(F)F)N1 587716556 DLNICMGLTMRLMV-APBUJDDRSA-N 430.239 4.995 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ncc(-c3ccco3)[nH]2)(c2ccco2)N1 587790864 JIIALELACMAZKO-LAJNKCICSA-N 442.288 4.990 0 1 IJAF CCOC(=O)C[C@]1(Cc2cccc(C)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587799587 SOXYLYXLVFYRRJ-QRQCRPRQSA-N 434.349 4.822 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C(=O)O)(c2cc(Cl)sc2Cl)N1 587843269 IBOWDMXOOWPGMV-NPMWZIQKSA-N 439.133 4.819 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CNC(=O)OCc1ccccc1 587865250 YTJAMXIDONZYIX-UHFFFAOYSA-N 447.413 4.534 0 1 IJAF COc1cccc([C@]2(c3ccc(F)c(Cl)c3)N[C@H](C(=O)O)Cc3cc(F)ccc32)c1 962893083 GDNCVJWAJKZYBX-JTHBVZDNSA-N 429.850 4.518 0 1 IJAF Cc1c([C@@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)c2ccccn2c1C(=O)c1cccs1 963038786 ZXTOLMWBLXQHBR-UPCLLVRISA-N 441.556 4.683 0 1 IJAF COc1cc(/C=C2\CCCN(C(=O)/C=C/c3ccccc3Cl)C2=O)cc(OC)c1OC 1857534986 UXYHXEAGDCKZRT-OAVRUSMPSA-N 441.911 4.612 0 1 IJAF CCc1ccc2nc(O)c(CN(Cc3nnnn3C3CCCC3)C3CCCCC3)cc2c1 8674169 XHYSCBDOAXUQQY-UHFFFAOYSA-N 434.588 4.939 0 3 IJAF CC(=O)Oc1cc(C)c(OC(C)=O)c2c1[C@H]1CC[C@]3(C)[C@@H](OC(C)=O)CC[C@H]3[C@@H]1CC2 5539386 YLHBMGOWYGSWKI-CWXCUBLKSA-N 428.525 4.633 0 1 IJAF CCN1CCC[C@H](n2cc(S(=O)(=O)c3cc(Cl)cc(Cl)c3)c3cccnc32)C1 28862409 OICGVXLPTHENOI-INIZCTEOSA-N 438.380 4.833 0 1 IJAF COc1ccc(COc2ccc(CCC(=O)C[C@@H](O)CCc3cccnc3)cc2OC)cc1 71341609 GBPCKYFGEYQGEZ-DEOSSOPVSA-N 449.547 4.563 0 1 IJAF Cc1c(Cl)cccc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12 73168228 YTAWBYPMECVVIE-RMKNXTFCSA-N 448.958 4.669 0 1 IJAF COc1ccc(C[C@H](OC(=O)/C=C/c2ccc(-c3ccccc3)cc2)C(=O)O)cc1OC 95587787 AFOQNVQFOWMTDY-MXWQMBOOSA-N 432.472 4.623 0 1 IJAF Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ncc(Cl)cc3F)cc21 113976942 WXUQREAZTHUSGZ-UHFFFAOYSA-N 427.819 4.830 0 1 IJAF Cn1c2c(c3cc(S(=O)(=O)c4cccc(NC5CCCC5)c4)ccc31)[C@@H]1CC[C@H](C2)N1 116586933 ULTLWDGCZSUVGS-GCJKJVERSA-N 435.593 4.715 0 1 IJAF C[C@H](NC(=O)c1ccc(OCc2conc2-c2ccc(Cl)cc2)nc1)C(F)(F)F 143598760 PIAFQDBMNFVESW-NSHDSACASA-N 425.794 4.650 0 1 IJAF CCCCc1cn(C/C=C2\OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)nn1 169325611 ZQIQOELEYHEWGM-HAHDFKILSA-N 445.519 4.707 0 1 IJAF CCCc1[nH]c(=O)c(Cc2cc3cc(OC)ccc3nc2NC)c2cc(OC)c(OC)cc12 201595604 YXFFDHPNVCNTLT-UHFFFAOYSA-N 447.535 4.687 0 1 IJAF O=C1C[C@H](Cc2nc3cc(Cl)nc(Cl)c3[nH]2)c2c(Br)cccc2O1 587004587 XLEWNIYLKPPOQL-ZETCQYMHSA-N 427.085 4.663 0 1 IJAF CCOC(=O)c1cc(Br)c2[nH]c(-c3ccnc(OCC(F)(F)F)c3)nc2c1 587090894 BHGZRJZDGDKAFY-UHFFFAOYSA-N 444.207 4.505 0 1 IJAF FC(F)(F)c1ccn(CCc2nc3c(Br)ccc(Br)c3[nH]2)n1 587117759 GSVXMRQEQBUMPH-UHFFFAOYSA-N 438.045 4.546 0 1 IJAF Fc1ccc(-n2nnc(-c3nc4c(Br)cnc(Cl)c4[nH]3)c2C2CC2)cc1 587168660 LDGYMURCOWNCKT-UHFFFAOYSA-N 433.672 4.638 0 1 IJAF CCS(=O)(=O)c1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587359778 JCAFQFQLASDWTJ-ISKFKSNPSA-N 440.492 4.599 0 1 IJAF CC(=O)CC(=O)N(C(=O)C[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3)c1ccccc1C 587514928 YCOYRVJLLVRLKG-HHHXNRCGSA-N 447.531 4.527 0 1 IJAF CC(C)(C)OC(=O)C[C@H]1C[C@@H]([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)OC(C)(C)O1 587531232 JUOKDMBBMBKZJJ-HBGVWJBISA-N 430.541 4.541 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Br)cc3c2OCC3)N1 587678970 LGSWCSNBZDRMTJ-XYZCENFISA-N 441.138 4.909 0 1 IJAF CCn1nc(C)c([C@@]2(C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C 587703235 GIFDODQVCSWUIF-HUTHGQBESA-N 434.275 4.762 0 1 IJAF Cc1ccccc1C(=O)N1CCC2(CC1)N[C@H](C)Cc1cc(Br)c(F)cc12 587765730 DCKUXOVTWOBRMH-OAHLLOKOSA-N 431.349 4.562 0 1 IJAF COc1cc(OC)c2cc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cnc2c1 587779663 VJKQUXRNQKKWLQ-WIUDPPPLSA-N 431.305 4.777 0 1 IJAF CCC[C@@]1(c2cc3ccc(O)cc3oc2=O)N[C@H](C)Cc2ccc(F)c(Br)c21 587838079 AEZYNUUPSGFEQP-IPQOISQHSA-N 446.316 4.978 0 1 IJAF C=CC(=O)Nc1ccccc1OCc1nnc(S[C@@H]2C=CCCC2)n1-c1cccnc1 621478565 ZJWMWOVICYNZBB-GOSISDBHSA-N 433.537 4.567 0 1 IJAF CCOC(=O)COc1ccc(C)cc1[C@]1(C)NC2(CC2)Cc2ccc(Br)cc21 961614896 NVVIOIBXVNQEOE-JOCHJYFZSA-N 444.369 4.641 0 1 IJAF CN(C)C(=O)c1ccc2c(c1)[C@@](c1ccc(F)cc1)(c1ccc(C(F)(F)F)cc1)NCC2 962926978 CORJKHMDSXYWJY-DEOSSOPVSA-N 442.456 4.984 0 1 IJAF O=C(O)c1cccc2c1CCN[C@@]2(c1ccc(CN2CCCC2)cc1)c1ccc(F)cc1F 963122391 MMHJERVSVIVZBP-HHHXNRCGSA-N 448.513 4.696 0 1 IJAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@H](c2ccc(-c3cnc(Cl)c(F)c3)cc2)N1 963230962 RFKZOYQQGIDZIT-VXKWHMMOSA-N 433.870 4.778 0 1 IJAF CCCS[C@@H]1C[C@@H](c2ccc(C)cc2)N(S(=O)(=O)c2ccccc2C)C[C@H]1C(=O)O 1857561554 OHQNGDFYHIPWGL-QHAWAJNXSA-N 447.622 4.652 0 1 IJAF Cc1cccc(N(C(=O)c2ccncc2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)c1C 1857586536 BBDVVEJUSOKRAJ-RUZDIDTESA-N 442.563 4.930 0 1 IJAF CCOc1ccc(F)cc1[C@@H]1C[C@@H]1CNCCCSc1nnc(-c2ccccc2)n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c1cccc(Nc2ncc3nc(-c4cccs4)c(=O)n(-c4ccccc4)c3n2)c1 4239085 WERYAVJDYPSJSO-UHFFFAOYSA-N 427.489 4.656 0 1 IJAF CCCCCCC1=NO[C@@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4274898 MAOXBIYFTKMFGB-ZLNRFVROSA-N 427.589 4.609 0 1 IJAF Oc1ccccc1Oc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1 34107091 DCNFVKCZGQMLNO-UHFFFAOYSA-N 431.471 4.569 0 1 IJAF CC(C)(C)C(=O)CN(CCCNc1ccnc2cc(Cl)ccc12)C(=O)c1ccncc1 43076550 BKBJGLSTDIZAKJ-UHFFFAOYSA-N 438.959 4.843 0 1 IJAF O=C1C(=O)N(CCCNc2ccnc3cc(C(F)(F)F)ccc23)c2cccc(Cl)c21 64475263 GGJBNMWOGVRSLM-UHFFFAOYSA-N 433.817 4.939 0 1 IJAF CCCCN(CCCC)Cc1cn([C@H]2CCCC[C@@H]2OC(=O)Cc2ccccc2)nn1 73197295 MDZXHYYSPLAHEG-ZEQRLZLVSA-N 426.605 4.950 0 1 IJAF CN(C)C(=O)c1cccc(-c2ccc3nnc(-c4cccc(OC(F)(F)F)c4)n3c2)c1 82082687 MXVSHFYAUBGAAJ-UHFFFAOYSA-N 426.398 4.664 0 1 IJAF COc1cc2nc(N3CCCC3)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 82136593 DVPHHUHBPJVLJB-UHFFFAOYSA-N 432.446 4.878 0 1 IJAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1 82149934 RXXUAHOWBRHSLY-VAFBSOEGSA-N 425.594 4.904 0 1 IJAF O=C(O)c1cc(-c2ccccc2)ccc1NS(=O)(=O)c1ccc(Br)s1 96905429 GMUYEGPDLJQZQA-UHFFFAOYSA-N 438.324 4.677 0 1 IJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@H]1C[C@H]1c1ccccc1)C2 144985372 GCVMNXWBPNOEDR-FPOVZHCZSA-N 445.490 4.774 0 1 IJAF O=C(O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cccc4c3C(=O)CC4)n2)cc1 145979602 CIOHOJZSRRMQNH-UHFFFAOYSA-N 429.354 4.858 0 1 IJAF O=C(c1ccc(Oc2ncccc2[C@H]2CCOC2)cc1)c1nc2ccccc2n1CCF 169110504 GVCQSDBNNKOOQA-SFHVURJKSA-N 431.467 4.928 0 1 IJAF CCCC[C@H](NC(=O)O[C@H]1C(C)(C)[C@H]2CC[C@@]1(C)C2)C(=O)C(=O)N[C@H](C)c1ccccc1 169350335 JKRUSRGXYHQECR-FUHRSMIJSA-N 442.600 4.933 0 1 IJAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H]2OC[C@@]2(CCCCCc2ccccc2)C[C@@H]3[C@@H]1C5 195143641 IBJLEVYKQDSTSE-MDXOEAFXSA-N 445.603 4.859 0 1 IJAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2c(C)cnc(NCC(C)(C)C)c2n1 223697062 MLIRLVGDBXSAFG-UHFFFAOYSA-N 431.544 4.944 0 1 IJAF COc1ccc(-c2nc(CN3CCC[C@H](C(=O)N[C@H]4CCCC[C@@H]4C)C3)c(C)o2)cc1 252002642 NFDMRELHQZSKRA-XJABCFGWSA-N 425.573 4.566 0 1 IJAF COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3Br)c2)cc1 299821924 CLXFKIXTCGLZAU-UHFFFAOYSA-N 425.282 4.962 0 1 IJAF O[C@]12[C@H]3[C@@H]4[C@@H]5[C@@H]6C[C@@H]([C@H]53)[C@@H]1[C@@H]6[C@H]4N2CCCCCCNc1ccnc2cc(Cl)ccc12 299838576 QQJLDTXKJFWIEG-PNPVTWCJSA-N 435.999 4.621 0 1 IJAF CCCCCCC1=NO[C@H](c2cccc3ccccc23)[C@H]1C(=O)N[C@H]1CCCCNC1=O 299878860 JWCFIPAHJRZMQB-KMDXXIMOSA-N 435.568 4.639 0 1 IJAF CC[C@@]1(C)C[C@H]1c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 586892142 UKSFNEGZOMQJRU-CUNXSJBXSA-N 445.611 4.509 0 1 IJAF FC(F)(F)c1cc2nc([C@@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2cn1 586986378 WVXBCXRKXGJKLU-MRXNPFEDSA-N 425.252 4.924 0 1 IJAF CC(C)n1c(-c2nc3cc4c(cc3[nH]2)OCCO4)cc(Br)c1Br 587004922 DHVDCWBUFMCCSS-UHFFFAOYSA-N 441.123 4.909 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc2nc([C@H](C)CC(=O)c3ccc(Cl)cc3)[nH]c2c1 587068867 DYQZXPKBSCBVKQ-CQSZACIVSA-N 433.961 4.623 0 1 IJAF O=C1c2ccccc2-c2cc(Cc3nc(-c4ccc5c(c4)OCO5)no3)nc3cccc1c23 587108077 YCMAVPWKTNJVLN-UHFFFAOYSA-N 433.423 4.816 0 1 IJAF C[C@H](c1nc2ccc(N3CCN(C)CC3)cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587129702 ZPAVQIMUWRZRGP-SNVBAGLBSA-N 444.864 4.649 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3cccc(C(F)(F)F)c32)[C@@H]1c1ccc(F)cc1 587332419 SGSBSXABCWEPEA-GCJKJVERSA-N 443.352 4.757 0 1 IJAF C[C@@]1(c2cn(CCN)c3ccccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587343828 VNTDASDTZDUADT-RSXGOPAZSA-N 430.479 4.719 0 1 IJAF COC(=O)C[C@]1([C@@H](C)c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587352039 NUKDYHYODOFZSW-JRWZBITLSA-N 434.463 4.996 0 1 IJAF CCCc1c(O)ccc2c1OC1(CC2=O)CC(C(=O)O)(c2cccc(Br)c2)C1 587457334 GRJOQVCQFVDEEN-UHFFFAOYSA-N 445.309 4.628 0 1 IJAF COc1ccc([C@]2(CCCCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587599178 DEJYXZSOLKCMAO-BVAGGSTKSA-N 448.471 4.903 0 1 IJAF CCOC(=O)c1oc2c(c1C)[C@@]1(CCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587617377 OYCQNKFMHLQRQC-NBGIEHNGSA-N 434.444 4.664 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Cl)cccc2N2CCOCC2)N1 587697623 XCXARSRKPHXZFO-FKIZINRSSA-N 439.756 4.702 0 1 IJAF COc1ccccc1C(=O)C[C@@]1(C(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587723480 XGWBPOMPQATOBS-PRWKNARSSA-N 442.275 4.864 0 1 IJAF CCOC(=O)C[C@@]1(c2ccc(F)cc2F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587724243 GIFDHHQALLWISI-YBTHPKLGSA-N 442.275 4.597 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](C(=O)c2ccccc2)c2ncc[nH]2)N1 587791699 MNHYJLLBGJJFSC-LLSQANQASA-N 428.305 4.553 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCc2ccccc2)([C@@H]2CCCNC2)N1 587795946 PFZUWINNUDGBIF-ZDWFVDTJSA-N 431.393 4.950 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@H](C)Oc1cccc(Br)c1 587869597 NFFWMHIEOXJLCO-ZDUSSCGKSA-N 433.277 4.958 0 1 IJAF CCOC(=O)c1c(C)oc2c1[C@]1(CC(C)(C)C2)NCCc2cc3cccc(OC)c3nc21 963049134 UZHOYRAAQJQPGQ-SANMLTNESA-N 434.536 4.683 0 1 IJAF Cc1cc(NC(=O)[C@@]2(c3c[nH]c4ccccc34)c3ccc(F)cc3C[C@H]3CCCN32)no1 963097130 FJCSPXJRSWKXRV-CJAUYULYSA-N 430.483 4.506 0 1 IJAF Cc1nc2ccccc2c(C(=O)O)c1[C@@]1(C)c2cccc(Br)c2CCN1C 963279895 KTMNNMYQXVZGAG-JOCHJYFZSA-N 425.326 4.755 0 1 IJAF CC(=O)Nc1nc(-c2cccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2)cs1 1252042890 AIICNQNGVHTJNW-UHFFFAOYSA-N 429.567 4.867 0 1 IJAF CCc1cnn2c(NCc3cccnc3)cc(-c3ccc(-c4ccc(C(N)=O)cc4)cc3)nc12 1772588973 RPLNBMNYYHMNRF-UHFFFAOYSA-N 448.530 4.732 0 1 IJAF c1ccc(-c2cc(Cn3cc(Cn4ccc5cncnc54)nn3)cc(-c3ccccc3)n2)cc1 1857607364 AXIFDDJNSXEETH-UHFFFAOYSA-N 443.514 4.848 0 1 IJAF Cn1ncc2c(Oc3ccc4c(c3)nc(Nc3ccc(C(F)(F)F)cc3)n4C)ncnc21 1857630990 DWMGBIWNTXVRQW-UHFFFAOYSA-N 439.401 4.805 0 1 IJAF C[C@H]([C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@]5(C)COCN(C)[C@H]5CC[C@@]45C[C@]35CC[C@]12C)N(C)C 2356598134 GGYRCIQGXDJUPI-XKZOSKRYSA-N 444.704 4.615 0 1 IJAF C[C@@H](CCC[C@@](C)(O)CO)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356637353 QGFLDSRGMOKMKF-AMZRHRJESA-N 436.677 4.527 0 1 IJAF COc1cccc(-c2cnc3c(NC(C)=O)cc(-c4ccc(C(=O)NC5CC5)cc4)cn23)c1 61925972 LFYSVCJKWXXVDD-UHFFFAOYSA-N 440.503 4.528 0 3 IJAF CC(C)(C)c1ccc(C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)C[S@](=O)C3)cc1 9413613 IDQWCGWIFRATIO-LJAQVGFWSA-N 427.957 4.838 0 1 IJAF CC(C)CN1CCC(CNC(=O)c2cc(Cl)cc3c2ncn3Cc2ccccc2)CC1 13491754 CXYKHLAUAZCSIS-UHFFFAOYSA-N 439.003 4.836 0 1 IJAF CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1cc(Cl)cc(Cl)c1Cl)[C@@H](O)C(C)(C)O2 26733160 HWEIFQGXMQNOJP-ZWKOTPCHSA-N 442.726 4.852 0 1 IJAF Cc1cc(C(=O)Nc2ccccc2)nn1-c1ccccc1C(=O)N1CCc2ccccc2C1 29464986 GRFZLXQJWKDJEP-UHFFFAOYSA-N 436.515 4.632 0 1 IJAF O=C(Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1)[C@H]1COc2ccccc2O1 84688444 QPBVHOJHCCLHIT-OAQYLSRUSA-N 432.867 4.805 0 1 IJAF Fc1ccc(-c2cnn(-c3cncc4nnc(-c5ccc(OC(F)F)cc5)n34)c2)cc1F 103303381 ZWEIKBFHIWDMSU-UHFFFAOYSA-N 440.360 4.524 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 138546319 QMQIQBOGXYYATH-MFVXVVJVSA-N 430.629 4.685 0 1 IJAF CSc1ccccc1[C@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169694947 IXABOACWKQLJSD-RTWAWAEBSA-N 448.544 4.952 0 1 IJAF COc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1Cc1sc(=O)[nH]c1O 169722732 PCMMMSORIIIBTR-UHFFFAOYSA-N 432.807 4.601 0 1 IJAF COc1ccc(NC(=O)c2c(N)cccc2Sc2ccc([N+](=O)[O-])cc2)c(OC)c1 205713973 YBQFZRUATVDCLE-UHFFFAOYSA-N 425.466 4.598 0 1 IJAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@@H]4CC(C)(C)Oc5ccccc54)ncc23)ccn1 261186314 XNUAQNOIHQPVNM-LJQANCHMSA-N 428.496 4.752 0 1 IJAF Cc1ccccc1NC(=O)c1ccccc1NC(=O)c1ccc(N2CCCN(C)CC2)cc1 299820080 FNDDPALAMJRAMF-UHFFFAOYSA-N 442.563 4.642 0 1 IJAF COc1ccc2c(C)c(CCc3nc4cc(Br)cc(F)c4[nH]3)c(=O)oc2c1C 586919305 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1 IJAF FC(F)(F)c1ccc2nc(-c3ccc4ncc(I)n4c3)[nH]c2c1 587188380 QYEKBBGWMVTXEP-UHFFFAOYSA-N 428.155 4.501 0 1 IJAF CCOC(=O)[C@H](F)[C@@H]1CCC[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587329070 KLACNXNUOKJJOC-KKWALPRKSA-N 430.447 4.720 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C[C@H](C)CC(=O)O)(c1ccc(Br)cc1)O2 587374904 ZWZCNCMMASPFTE-LRTDBIEQSA-N 432.314 4.701 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(Br)cnn1Cc1ccc(Cl)cc1)O2 587376551 JHTFDFSIKMBDDT-GOSISDBHSA-N 446.732 4.944 0 1 IJAF C[C@@]1(c2ccc(N3CCOCC3)s2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587378516 VYNWIGXMXWLUIX-UPVQGACJSA-N 439.508 4.704 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccccc1N1CCN(Cc3ccccc3)CC1)O2 587399667 MNZVAAPKIGFICG-AREMUKBSSA-N 427.548 4.606 0 1 IJAF O=C1C[C@@H](c2cc(Br)ccc2N2CCOCC2)Oc2c1ccc1c2CCCC1 587495132 BLWMHEDMAFYSQD-QFIPXVFZSA-N 442.353 4.871 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc2ncc(Br)cc2o1 587547727 RCEMPUZVNGBLHJ-NQIIRXRSSA-N 438.233 4.999 0 1 IJAF CCn1cc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1 587582783 QYORHPCPTDTKOZ-ZEQKJWHPSA-N 426.472 4.822 0 1 IJAF CS(=O)(=O)c1ccc2[nH]c(C(F)(F)F)c(C(=O)c3ccccc3Br)c2c1 587648716 GDFUEJMGTUZENC-UHFFFAOYSA-N 446.244 4.584 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Br)cc3c2OCC3)N1 587678964 LGSWCSNBZDRMTJ-HUTHGQBESA-N 441.138 4.909 0 1 IJAF CCOC(=O)[C@]1(c2ccc(Cl)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587705153 WWDQACBUWOGVMJ-JEOXALJRSA-N 426.713 4.583 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(SCC(=O)O)c(F)c2)N1 587726574 XUKMJQUUIPRMOM-APBUJDDRSA-N 442.325 4.702 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1ccc(N)cc12 587745472 JSROANGSBKYFTF-DAOPMYJZSA-N 437.312 4.541 0 1 IJAF CC(=O)Oc1cccc2ccc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)nc12 587778959 PDEWENUZKSAPIH-WIUDPPPLSA-N 429.289 4.685 0 1 IJAF COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(C(=O)O)oc12 587825529 ALVMFQRFZYZDGO-LZVRBXCZSA-N 434.261 4.665 0 1 IJAF COc1cccc([C@]2(C[C@@H]3CCCO3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587831235 HLZKOEAVPSDSOJ-SDYXESRWSA-N 434.349 4.944 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C2=C(c3ccccc3)N3CCN=C3S2)N1 587854353 DNHCOOGCHAYUCB-KZULUSFZSA-N 444.373 4.951 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cncn1-c1ccc(F)cc1 587860683 CSUKKNCXPJSYSG-UHFFFAOYSA-N 430.361 4.591 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)NCc1cccc(C(F)(F)F)c1 587868027 IEUXKFPCYITNLF-UHFFFAOYSA-N 444.335 4.749 0 1 IJAF Oc1ccc(OCCc2ccccc2)n1-c1nn(COc2ccccc2F)cc1Cl 587945696 MNSYPWCEEDAXIA-UHFFFAOYSA-N 427.863 4.830 0 1 IJAF CC(C)=CCOc1ccc(-c2cnc(-c3ccc(CN4CC[C@@H](N(C)C)C4)cn3)o2)cc1 1772613340 SJDNONVLZYNHJH-JOCHJYFZSA-N 432.568 4.885 0 1 IJAF CCOC(=O)c1csc(-c2csc(-c3csc([C@@H](N)Cc4ccccc4)n3)n2)n1 1772651051 PCDVOXCQXVQXST-ZDUSSCGKSA-N 442.591 4.809 0 1 IJAF O=C(N[C@H]1CCCCN(Cc2ccc(Cl)cc2)C1=O)c1ccc(Cl)cc1Cl 199717569 LCQDELJMUJVENT-SFHVURJKSA-N 425.743 4.958 0 3 IJAF COc1ccccc1CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccsc1 772691 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RQJXYZTUUIDFOK-UHFFFAOYSA-N 429.196 4.690 0 1 IJAF Cc1oncc1C(=O)Nc1ccc(Cc2nc3ccc(Br)c(C)c3[nH]2)cc1 587243957 CZXJGVRIMSMZNZ-UHFFFAOYSA-N 425.286 4.773 0 1 IJAF COc1cccc(NC(=O)C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587333676 HWNHYLRYHCOFCX-UKILVPOCSA-N 435.451 4.686 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3ccc4ccccc4c32)[C@H]1c1ccc(F)cc1 587347619 LUBVTANXAZMMLD-BKMJKUGQSA-N 425.415 4.891 0 1 IJAF O=C(O)CSC[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369532 KELVGOOBWGAQIV-UPVQGACJSA-N 438.476 4.604 0 1 IJAF Nc1nc(C[C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cs1 587373910 JOQHHYRKAXNHHF-WIOPSUGQSA-N 446.503 5.067 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(N3CCN(Cc4ccccc4)CC3)cc1)O2 587398799 HZFUQQLXONZSFM-SANMLTNESA-N 427.548 4.606 0 1 IJAF COC(=O)c1ccc(F)c(-c2cccc([C@@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c2)c1 587422278 CVZLTOAULYBOMI-FQRUVTKNSA-N 432.447 4.951 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1cccc(N3C(=O)c4ccccc4C3=O)c1)CC2=O 587474033 CFJGAAWYFXPVGW-HSZRJFAPSA-N 427.456 4.852 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](CCN1CCOCC1)(c1cc3ccccc3o1)CC2=O 587477419 XWTNEHZHYSSTJV-AREMUKBSSA-N 435.520 4.674 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCNc1c(Br)cccc12 587547777 RRRGMKTWVGMOAL-XMSQKQJNSA-N 438.277 4.827 0 1 IJAF C[C@@H]1CN(Cc2ccccc2)C[C@@H](C)C12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587579839 AATQNYSBIULDBR-KHCICDEESA-N 429.516 4.881 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(=O)NCc2ccc(Cl)cc2)N1 587693011 CVLCSIUWOXUFQJ-MPBGBICISA-N 439.756 4.698 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)N(CC1CCC1)c1ccccc12 587770115 PDRRGCBWXNUCFK-DMZKTXOQSA-N 429.333 4.513 0 1 IJAF Cc1c([C@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)c(C)n(-c2ccc(N(C)C)cc2)c1C 963019124 DPRPDOKSOFBWEL-WINIVTDRSA-N 428.580 4.611 0 1 IJAF CN1C(=O)C[C@@H]2CN[C@@](C[C@@H]3CCC[C@H]3C(=O)O)(c3ccc(Cl)cc3)c3cccc1c32 963027099 NTXYBIJIFFCXSO-DBDPQTRRSA-N 438.955 4.528 0 1 IJAF Cc1cc2c(cc1O)[C@](c1ccccc1)(c1ccc(C(F)(F)F)c(F)c1)N[C@H](C(=O)O)C2 963553024 QPVMXQYYQOYZBC-REWPJTCUSA-N 445.412 4.749 0 1 IJAF O=c1c2c3c(sc2ncn1Cc1ccccc1)C[C@@H](NCc1ccccc1Cl)CC3 1772590968 ZXJVLNIYTGHITN-SFHVURJKSA-N 435.980 4.807 0 1 IJAF COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCCC4)cc3n2)cc1Cl 1857534051 PWTVDKUZXNDPRN-UHFFFAOYSA-N 428.964 4.594 0 1 IJAF COc1ccc(CCC(=O)C[C@H](O)CCCC[C@@H](CO)CCc2ccccc2)cc1OC 2356460551 ZXRVDRAGECDIJL-DNQXCXABSA-N 442.596 4.758 0 1 IJAF COc1ccc(C(=O)NC[C@@H]2C=C(C)[C@H](Cc3nc4cnccc4[nH]3)C[C@@H]2C(C)C)cc1 2356507505 WFWFOIXHYOIRMD-JAXLGGSGSA-N 432.568 4.794 0 1 IJAF C[C@H]1CC[C@@H](CCc2ccc(F)cc2)N1C(=O)N1[C@H]2CC[C@H]1CC(O)(C(F)(F)F)C2 2356507912 KJPVASXLYZZZRS-QZHFEQFPSA-N 428.470 4.651 0 1 IJAF COc1ccccc1OC(C)(C)[C@@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27747142 BKUIFBFTMKKWAP-NWCMJKHSSA-N 441.524 4.789 0 1 IJAF CC(C)NC[C@@H](O)COc1ccc2c(=O)c(-c3ccccc3)c(-c3ccccc3)oc2c1 27880313 CYLMBWSELUBUDY-OAQYLSRUSA-N 429.516 4.865 0 1 IJAF CCCCCCNC(=O)c1ccc(OCc2ccc(C(=O)O)cc2OC)c(CCC)c1O 27887817 INGHQZLRZPDTHD-UHFFFAOYSA-N 443.540 4.941 0 1 IJAF CC(C)(Oc1ccccc1F)[C@H]1OC[C@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242410 NJWKDECCDCFCCL-IDARDXEESA-N 429.488 4.920 0 1 IJAF CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccc(C)cc2)C1 45288028 QMTWERAEGSQGDL-NTKDMRAZSA-N 442.563 4.817 0 1 IJAF CCCc1nc(-c2ccccc2)c(CNCCCN2CCN(c3ccccc3C)CC2)o1 53294992 OFYQVEQPVZJTRF-UHFFFAOYSA-N 432.612 4.904 0 1 IJAF C[C@H](O)CNc1nc(Oc2ccc(F)cc2F)nc2[nH]nc(-c3ccccc3Cl)c12 58631472 ULOWCFSJXCABBL-JTQLQIEISA-N 431.830 4.537 0 1 IJAF in-vitro COc1cc2nc(NCCc3ccc(O)cc3)nc(NCc3ccccc3)c2cc1OC 82125825 MBHLQYMXGCSAFE-UHFFFAOYSA-N 430.508 4.619 0 1 IJAF COC1=C(C)C(=O)O/C1=C1/OC2=CCCN3[C@H]([C@@H](O)CCCC(C)C)CCC[C@H]3[C@H]2[C@@H]1C 85532580 XFGYKLMUIFUYFX-XXDHUZDESA-N 445.600 4.656 0 1 IJAF biogenic,in-vitro COc1ccc2[nH]cc(CCCN3CCN(CCCc4c[nH]c5ccccc45)CC3)c2c1 103253710 VYIPGOSBTWWNBJ-UHFFFAOYSA-N 430.596 4.841 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 118913565 FWCXELAAYFYCSR-JNCSNNNGSA-N 432.645 4.765 0 1 IJAF O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc(Cl)c1Cl 205735409 JDTAXQKHOVGSGN-UHFFFAOYSA-N 442.349 4.781 0 1 IJAF CC1=C(c2ccc3[nH]c(-c4noc(C)c4COc4ccccc4Cl)nc3c2)NNC(=O)C1 587062814 AVXSYHFVYNOYDD-UHFFFAOYSA-N 449.898 4.514 0 1 IJAF COC(=O)c1ccc(Oc2ccc3nc(CCNC(=O)OCc4ccccc4)[nH]c3c2)cc1 587228668 VZCWVVLXRWILOY-UHFFFAOYSA-N 445.475 4.611 0 1 IJAF O=C1c2ccc(O)cc2O[C@](CO)(c2ccc(C(F)(F)F)cc2)[C@H]1c1ccc(F)cc1 587331787 QSIPSNKWNGEXFB-RBBKRZOGSA-N 432.369 4.797 0 1 IJAF COc1cc(NC(C)=O)ccc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340324 VWPOGSZOZCOUEH-ZCYQVOJMSA-N 435.451 4.773 0 1 IJAF CN(C)c1cccc(Br)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587542828 YREXBYDPBOPGEU-DENIHFKCSA-N 440.293 4.924 0 1 IJAF COc1ccc2nc(C)c(Cc3c(C)[nH]c4ccc(S(C)(=O)=O)cc34)c(Cl)c2c1 587648685 FTRBKVIQBLSENG-UHFFFAOYSA-N 428.941 4.989 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1ccc(N)cc12 587745497 JSROANGSBKYFTF-SFDCACGMSA-N 437.312 4.541 0 1 IJAF Cc1ccc([C@@]2(CCn3ccnc3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587753871 KCZRSMRKSAKYCJ-OPAMFIHVSA-N 428.349 4.961 0 1 IJAF COc1cccc(-n2cc([C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)cn2)c1 587763312 JFGHPMPEIRFPCZ-ASSNKEHSSA-N 430.321 4.580 0 1 IJAF CCC[C@]1(c2cc3ccc(O)cc3oc2=O)N[C@H](C)Cc2cc(Br)c(F)cc21 587839201 DQRPPRLVPQADNV-IPQOISQHSA-N 446.316 4.978 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)CC1 587871799 DMSPHFHXFHNYDP-INIZCTEOSA-N 431.508 4.765 0 1 IJAF COc1ccc2c(c1)c(-c1[nH]c(=N)sc1C)cn2S(=O)(=O)c1cccc2ccccc12 1857558123 KCCQOLLXDJRLEW-UHFFFAOYSA-N 449.557 4.885 0 1 IJAF CC1=C[C@H](CNC(=O)c2ccncc2)[C@@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1ccccc1 2356341444 PKJLKXJGLOIRMA-ISJGIBHGSA-N 433.596 4.715 0 1 IJAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2 2356566606 NCLLSOCDVMFDSK-XKIAPMFZSA-N 432.645 4.765 0 1 IJAF CC[C@H](C)C(=O)O[C@@H]1C=C(C(=O)O)[C@]2(C)CC[C@H](C)[C@@](C)(CCC3=CC(=O)OC3)[C@@H]2C1 2356570447 IZQKVMZQVWVMJA-SPVJGPKZSA-N 432.557 4.681 0 1 IJAF Fc1ccc(C(OCCN2CCN(CCc3ccccc3)CC2)c2ccc(F)cc2)cc1 22925352 AASZEODWFQQIRF-UHFFFAOYSA-N 436.546 4.931 0 1 IJAF Cc1ccc(CN2CC(=O)N3[C@@H](c4ccc(C)cc4)c4[nH]c5ccccc5c4C[C@@H]3C2=O)cc1 26771701 ITIRKSAFSFYVMK-NAKRPHOHSA-N 449.554 4.670 0 1 IJAF biogenic Cc1ccc(SC2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C2)cc1 28819214 KRPYVDXRQQATLO-UHFFFAOYSA-N 442.487 4.602 0 1 IJAF CC(C)NC(=O)c1cccc2[nH]c(-c3n[nH]c4ncc(-c5cncc6ccccc56)cc34)nc12 28950081 ISABFXAQXIFBSS-UHFFFAOYSA-N 447.502 4.855 0 1 IJAF CC[C@H](NC(=O)c1c([S@](C)=O)c(-c2ccccc2)nc2ccccc12)c1cccnc1 66077736 WSWJJUWOTZHKGX-PKHCJMHPSA-N 429.545 4.915 0 1 IJAF Brc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccnc2)cc1 66112356 UBCSCPAWALENRY-UHFFFAOYSA-N 438.354 4.838 0 1 IJAF CO/C(=C/C=C/c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1C[C@@H]2CC[C@H](C1)N2C 137576846 AFQWTODAHLZPFL-QHEMAWPVSA-N 434.367 4.760 0 1 IJAF Cc1cc2ccccc2cc1C(=O)Nc1ccc(Cn2nc(C)c(CC(=O)O)c2C)cc1 169703994 CIDULEOPTTVLMK-UHFFFAOYSA-N 427.504 4.889 0 1 IJAF O=C(NCc1cnc(Oc2ccc3c(c2)CC[C@H](c2ccccc2)O3)s1)c1ncccn1 169710559 RMHGRLITGYCRHP-HXUWFJFHSA-N 444.516 4.722 0 1 IJAF O=C1c2c(nc3ccccn23)NC(c2ccc(Br)cc2)=N[C@H]1Cc1ccccc1 200213090 CHQWHBXJWIZMRD-SFHVURJKSA-N 445.320 4.763 0 1 IJAF COc1cc(OCc2ccccc2)c(Br)cc1/C=C1\SC(=O)N(C)C1=O 299839992 UHQHIJLYSGDRFI-MFOYZWKCSA-N 434.311 4.703 0 1 IJAF CC(C)(C)OC(=O)N1CCc2scc(-c3nc4cc5c(cc4[nH]3)OCCCO5)c2C1 587033852 JMEHMNWJZQNZBK-UHFFFAOYSA-N 427.526 4.746 0 1 IJAF Cc1c(Br)cnc2[nH]c(-c3cc(I)ccc3Cl)nc12 587183501 WMWTYTBHVDQSHD-UHFFFAOYSA-N 448.489 4.954 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(-c3ccc(Br)cc3)nc3ncccn13)O2 587370284 DOALPZBAEAMXGD-SFHVURJKSA-N 449.308 4.756 0 1 IJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(Br)c(C(=O)OC)c1)CC2=O 587456619 SHAULEOYHCTBSU-NRFANRHFSA-N 433.298 4.774 0 1 IJAF COC(=O)c1ncn(-c2c(-c3ccc(F)cc3)[nH]c3cc(Cl)c(F)cc23)c1C(=O)OC 587630206 HJUYEUICQFFXBX-UHFFFAOYSA-N 445.809 4.525 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(Br)=COc1ccccc12 587680380 ISTMAMSJMWJXTA-MGNBDDOMSA-N 439.122 4.995 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(N3CC(C)(C)C3=O)c2)N1 587763378 YEUGRXWSJMEVMK-DMZKTXOQSA-N 431.349 4.759 0 1 IJAF CCOc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1COC(C)=O 587801639 MVTMQJFXWIGQDK-GTJPDFRWSA-N 436.321 4.674 0 1 IJAF COC(=O)c1cc2c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)ccc(OC)c2o1 587825897 BRJPWRPKZXEGRA-GIGQVBGESA-N 448.288 4.753 0 1 IJAF CCOc1cc([C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)ccc1OC(C)C 962671003 RPQWIHOCGVDVMB-BVAGGSTKSA-N 434.536 4.609 0 1 IJAF Fc1cccc2c1[C@@H](c1ccc(Oc3cc(-n4cccn4)ncn3)cc1)N1CCC[C@H]1C2 963111056 WBSSHTBRXSTJEK-UQBPGWFLSA-N 427.483 4.704 0 1 IJAF Cc1c(O)ccc2c1[C@H](c1c(Oc3ccc(F)cc3)n(C)c3ccccc13)N[C@H](C(=O)O)C2 963521938 DKFWFBLXVNFRIR-YADARESESA-N 446.478 4.812 0 1 IJAF Clc1ccc2c(NCCn3cnc4c(N5CCCCC5)nc(Cl)nc43)ccnc2c1 1772607498 OVQYPSMCWVZWGQ-UHFFFAOYSA-N 442.354 4.784 0 1 IJAF COc1ccc2c(c1)CC[C@@H](Cc1cc[n+](Cc3ccc(Cl)cc3)cc1C(C)=O)C2=O 1857538382 FWIYQNZCOPHEQL-NRFANRHFSA-N 434.943 4.875 0 1 IJAF COc1cc2c(cc1OC)[C@H](CCc1c[nH]c3ccccc13)N(C(=O)C1CCOCC1)CC2 1857542272 VAHBSQQCRWPSTO-DEOSSOPVSA-N 448.563 4.670 0 1 IJAF Oc1ccc(C2=C(c3ccc(OCCN4CCOCC4)cc3)c3cc(O)ccc3CC2)cc1 1857570355 DNDTVCLTHBYPLR-UHFFFAOYSA-N 443.543 4.714 0 1 IJAF O=C1CN(Cc2ccc(F)cc2Cl)C(=S)N1c1ccc(N2CCCC2)c(Cl)c1 1857755627 VKPLDHKVLZTDGO-UHFFFAOYSA-N 438.355 4.866 0 1 IJAF CC(=CCN1[CH]N(C)c2ncnc(N)c21)CC[C@@]1(C)[C@@H]2CCC=C(CO)[C@]2(C)CC[C@H]1C 2356304451 JEVIAHSGJUINOC-CZOQGKOKSA-N 438.640 4.932 0 1 IJAF CC1=C[C@H](CNC(=O)c2ccc(F)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccccn1 2356318540 AASIMTDAQSJBQC-IMSXRSKXSA-N 437.559 4.512 0 1 IJAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](N)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12CC[C@@H](C)CO2 2356531091 YQYXKZJKLISVTR-NHLHVEMDSA-N 431.661 4.731 0 1 IJAF O=S(=O)(c1ccccc1)N1CCCc2nc(-c3ccc(Br)cc3)ccc21 199725648 NJSSUGRKKDYRAQ-UHFFFAOYSA-N 429.339 4.653 0 3 IJAF Cc1cc(N2C(=O)C(=O)[C@H](C(=O)c3ccco3)[C@@H]2c2cccc(Oc3ccccc3)c2)no1 1876493 XGCAMOUVZSSKQL-VXKWHMMOSA-N 442.427 4.524 0 1 IJAF COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)C(=O)N23)cc1 13527967 FALMIRZKFPINQZ-NOZRDPDXSA-N 437.499 4.655 0 1 IJAF biogenic CCCCCCN1CC(=O)N2[C@@H](c3ccc(C)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 16032466 BVZKBNPYHCIANB-BVAGGSTKSA-N 429.564 4.742 0 1 IJAF biogenic C[C@@H](CCc1ccc(F)cc1)NC[C@@H](O)COc1ccc(CCOCC2CCC2)cc1 25967445 CGLAXSYMFVYKRL-NBGIEHNGSA-N 429.576 4.536 0 1 IJAF O=C(NC1CCN(C(=O)/C=C/c2cccnc2)CC1)[C@H](c1ccccc1)C1CCCCC1 28818802 CENVSZJSDHGUKD-JBXKERDYSA-N 431.580 4.566 0 1 IJAF Cc1ncccc1Oc1ccc(NC(=O)N2CCc3cc(Br)ccc32)cn1 29489303 UYDOGWHFDKBYAC-UHFFFAOYSA-N 425.286 4.934 0 1 IJAF Cc1n[nH]c(C)c1NC(=O)OC[C@@H](Oc1cccc2sc(C(=N)N)cc12)c1ccccc1 45374821 DBQIGPPIAXXZLB-GOSISDBHSA-N 449.536 4.894 0 1 IJAF Cc1cccc(NC(=S)n2cc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)n2)c1 72127832 KQNFZFJGPHXITJ-UHFFFAOYSA-N 425.521 4.517 0 1 IJAF COc1ccc(NC(=O)N2CCC(c3nc(-c4ccc5ccccc5n4)no3)CC2)cc1 72179885 ZPHZELJKWLQWBR-UHFFFAOYSA-N 429.480 4.705 0 1 IJAF C[C@@H](CNc1ncnc2c1nc(-c1cccnc1)n2CCN1CCCCC1)c1ccccc1 82188090 XNUSIZJBJLEKCZ-FQEVSTJZSA-N 441.583 4.590 0 1 IJAF COc1ccc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)n[nH]2)nc1 95563784 XBOIUXFGJSZZAR-UHFFFAOYSA-N 445.527 4.916 0 1 IJAF COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(C(C)C)c(=O)n1CC2 100787409 ZVGPHEIZESYWTE-SOYKGTTHSA-N 433.552 4.629 0 1 IJAF CO[C@@]12CCC(=O)C[C@]13CCN(CC1CC1)[C@@H]2Cc1cccc(OCc2ccccc2)c13 100870293 KAAZUTVTPBFNBZ-FPNNDXFKSA-N 431.576 4.682 0 1 IJAF CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc3c(c2)OCO3)C2=C(O)CC(C)(C)CC2=N1 103868632 RRKWTYVEEHMGAW-ZHRRBRCNSA-N 439.508 4.582 0 1 IJAF CC(C)(C)NC(=O)[C@H](NCc1ccc(Cl)cc1)c1c(C(=O)O)[nH]c2cc(Cl)ccc12 113880755 DDXQPBIVXUVPLH-GOSISDBHSA-N 448.350 4.919 0 1 IJAF O=C(CC1c2ccccc2-c2ccccc21)N[C@H](Cc1cc2ccc(F)cc2[nH]1)C(=O)O 137146853 ZWSNYKPAUKAJCT-XMMPIXPASA-N 428.463 4.622 0 1 IJAF Cc1cc(Cl)ccc1Oc1nc2ccccc2nc1C(=O)Nc1ccc(C(=O)O)nc1 143207953 UGMFJRXKFPAPAR-UHFFFAOYSA-N 434.839 4.729 0 1 IJAF COc1ccccc1Nc1c(C(N)=O)cnc2c(C)cc(-c3ccc4cnn(C)c4c3)cc12 261145109 NTCNZOLJYYLLGO-UHFFFAOYSA-N 437.503 4.948 0 1 IJAF COC(=O)C1=C(C)Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)[C@@H]1[C@H](C(C)=O)C(=O)OC 299838558 QPECVYPUKUPPNN-AZUAARDMSA-N 430.541 4.583 0 1 IJAF COc1ccc(OC)c(NC(=O)Cc2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)c1 586996553 OKOMSSGCWOWTIU-UHFFFAOYSA-N 438.483 4.953 0 1 IJAF COc1ccc(-c2ccc(-c3nc4ccc(C5=C(C)CC(=O)NN5)cc4[nH]3)c(F)c2)c(F)c1 587151302 HBLXDLTYRDDIPY-UHFFFAOYSA-N 446.457 4.939 0 1 IJAF Clc1cc2nc(-c3ccc4ncc(I)n4c3)[nH]c2cc1Cl 587186617 LEKLHRTWVISHEZ-UHFFFAOYSA-N 429.048 4.789 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3ccc(C(F)(F)F)cc32)[C@H]1c1ccc(F)cc1 587334780 YUKAZZUSJKYCPM-SIKLNZKXSA-N 443.352 4.757 0 1 IJAF C[C@H](Oc1ccc2c(c1)OCO2)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587359909 SUIBQBSXSOZFAV-NRSLUSSRSA-N 436.435 4.845 0 1 IJAF CC(=O)[C@]1(c2ccc(C(F)(F)F)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587712936 MEDTXXOYWQLSEC-XTZNXHDOSA-N 430.239 4.974 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(C(F)(F)F)Oc3ccc(N)cc32)N1 587716110 CPLXLFOBCPIUNV-LZVRBXCZSA-N 443.238 4.787 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(C(=O)c3ccccc3F)cn2C)N1 587728243 ROOSPACTOKGOFG-QKVFXAPYSA-N 445.307 4.920 0 1 IJAF CCOc1ccc([C@]2(/C=C/N(C)C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587744128 YXIHELXSRQODNT-KWDATYPUSA-N 433.365 4.840 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H]3CCN(C(=O)OC(C)(C)C)[C@@H]3C2)N1 587765148 BQIMLQQWTJLQQX-GDCLHMSGSA-N 439.369 4.737 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](C(=O)c2ccccc2)c2ncc[nH]2)N1 587795957 YYTSJBLXIHBMMA-HQOQDVMHSA-N 428.305 4.553 0 1 IJAF CCOC(=O)CCC(=O)c1cccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587799193 RAMFURGCROUBAS-WHEQGISXSA-N 448.332 4.738 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cc(C)nc2ccc(C)cc12 587867654 MCDJKVMPSLZMSL-UHFFFAOYSA-N 426.398 4.826 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccn(COc2cccc(Cl)c2)n1 587870738 HNOLYJXNWCSGPQ-UHFFFAOYSA-N 440.862 4.663 0 1 IJAF CCCc1ccc2c(c1)[C@@]1(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc31)C(=O)N2 962963185 XUGCTVGUZSAYGD-HSZRJFAPSA-N 430.470 4.505 0 1 IJAF Clc1ccc(-c2nc(NCCNc3ccccn3)ncc2-c2ncc[nH]2)c(Cl)c1 1772620663 VCDYPNFCDUNSGF-UHFFFAOYSA-N 426.311 4.760 0 1 IJAF O=C(Nc1ccc(OC(F)F)cc1)c1cccc(/C=C2\CC(=O)N(c3ccccc3)C2=O)c1 1857566959 ISNQCPYCFPGHOD-NBVRZTHBSA-N 448.425 4.887 0 1 IJAF COc1ccc2c(c1)N(c1ccc(NCCN)cc1)C(=O)C(C)(C)N=C2C1CCCCC1 1857572692 QPCASFMYNVAVSG-UHFFFAOYSA-N 434.584 4.892 0 1 IJAF CO[C@H]1C=C[C@@](C)(O)[C@H](OC(=O)C=C(C)C)C=C[C@@](C)(CCC=C(C)C)CC=C1CO 1857743742 PNVHWKXLLKNYLX-ALNDXVPUSA-N 432.601 4.818 0 1 IJAF CN1CCN(CCOc2ccc(C3O[C@@H](c4ccccc4)[C@@H](c4ccccc4)O3)cc2)CC1 28816268 VQZSWXQKDQAQDU-FITHBNAOSA-N 444.575 4.841 0 1 IJAF CCCc1nc2c(C)ccnc2n1Cc1ccc(O[C@H](C(=O)O)c2ccccc2OC)cc1 29334100 INLKHARSPJICMT-DEOSSOPVSA-N 445.519 4.954 0 1 IJAF COC(=O)/C=C/[C@H]1[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2C 34891960 DGPKJAKNLKTHID-GVBRJBHSSA-N 427.491 4.651 0 1 IJAF Cc1cc(C)c(C(=O)OC[C@@]2(CO)C/C(=C/c3ccc(C(F)(F)F)cc3)C(=O)O2)c(C)c1 45497986 HKOBNVXJNNSUJO-ASDHTPKVSA-N 448.437 4.549 0 1 IJAF O=C(Nc1ccc(Cl)cc1)[C@@H]1CCCN(C(=O)c2cccc(-c3nccs3)c2)C1 96272139 ZNDXOUDEYZHYQE-QGZVFWFLSA-N 425.941 4.954 0 1 IJAF CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1[C@H]1CC[C@H](O)CC1 101373771 OZVDCERPMKHMAL-KDURUIRLSA-N 440.544 4.908 0 1 IJAF CN1[C@H]2CCC[C@@H]1c1c(n(C)c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc13)C2 113218631 ODUPQVAHNOOMHN-GBXCKJPGSA-N 439.559 4.990 0 1 IJAF Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc(N4CC[C@@H](O)C4)c(F)c3)cc12 114714414 PURZWNOMOBXJFS-QGZVFWFLSA-N 442.560 4.874 0 1 IJAF Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N[C@H]2COCc3ccccc32)cn1 142586845 YHOHYMNVRUCLNQ-QHCPKHFHSA-N 441.487 4.625 0 1 IJAF CNc1cc(-c2ccccc2)cc([C@@H](Cc2ccccc2)NC(=O)[C@H]2CC[C@H](CN)CC2)n1 299863081 KOHQQCBQBXPBCE-GZGNHOFSSA-N 442.607 4.955 0 1 IJAF C[C@@H](Sc1ncccn1)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 586964190 XXBNMNCPTSMUEX-GFCCVEGCSA-N 445.957 4.660 0 1 IJAF CCCn1cnc2cc(-c3nc4cnc(C(F)(F)F)[nH]c-4n3)cc(Br)c21 587004733 ZLGUHNHGAIVPSB-UHFFFAOYSA-N 425.212 4.513 0 1 IJAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4c(Br)ccnc4[nH]3)cc2F)c1 587143206 LZYNCUBZIWHJIQ-UHFFFAOYSA-N 442.244 4.900 0 1 IJAF O=S(=O)(N[C@H](c1ccccc1)c1nc2cccc(C(F)(F)F)c2[nH]1)c1ccc(F)cc1 587169340 BSGJQYWIPQDPID-GOSISDBHSA-N 449.429 4.789 0 1 IJAF CCCOc1ccc([C@]2(CCC(=O)O)CC(=O)c3cc(C)cc(N)c3O2)cc1OCCC 587400174 OOORNOQBGUYGRE-VWLOTQADSA-N 441.524 4.880 0 1 IJAF COc1cc2c3c(c1)O[C@](c1ccc(Br)cc1)(c1ccccc1N)[C@@H](C2)C3=O 587420673 YUXGTIXPFYWLMN-FDDCHVKYSA-N 436.305 4.731 0 1 IJAF COc1cc2c3c(c1)O[C@]1(C(=O)c4c(ccc5c(C)cccc45)C4=C1[C@@H](C)CO4)[C@@H](C2)C3=O 587454909 ZGTQDVWMHXTDQI-PMGMRBTKSA-N 438.479 4.917 0 1 IJAF CCCc1c(O)ccc2c1O[C@](CC(=O)OCC)(c1cccc(Br)c1)CC2=O 587457832 NWNIDORBUZODFF-JOCHJYFZSA-N 447.325 4.921 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1cn(C)nc1-c1ccc3c(c1)OCCCO3)CC2=O 587476171 PSHOGRQCUNMGBK-QFIPXVFZSA-N 434.492 4.613 0 1 IJAF C[C@@]1(c2ccc(O)cc2Br)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587537780 BFGKSHALJLBFMA-RXVVDRJESA-N 427.250 4.737 0 1 IJAF Cc1ccc([C@]2(c3c[nH]c(C(=O)O)c3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587586120 BJPUDDFPWRKPSU-ATIYNZHBSA-N 441.439 4.632 0 1 IJAF O=C(c1cc(F)ccc1Br)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587659214 YWICMQSODXEUCH-UHFFFAOYSA-N 441.231 4.793 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(c2ccc3c(c2)CCC3)N1 587825182 BMJPKJZNGALSGD-XMHCIUCPSA-N 432.333 4.720 0 1 IJAF O=C1[C@@H]2CC[C@]3(C[C@H]2C(=O)N1Cc1ccccc1)NCCc1cc(-c2ccccc2)ccc13 962660327 IEKBLZDOCJCJPV-ITLAICGJSA-N 436.555 4.680 0 1 IJAF CN1C(=O)C[C@H]2CN[C@H](c3ccccc3-c3ccc(Cl)c(C(=O)O)c3)c3cccc1c32 963019159 DSGMDLKIEKAGLW-IZHWHUGBSA-N 432.907 4.848 0 1 IJAF CCCn1nc(C)c(Cl)c1[C@H]1N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963189936 XOKOXAKRTPGLKQ-NHYWBVRUSA-N 436.261 4.615 0 1 IJAF Cc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)cc1F 963449675 ROYALRYTDXHMLU-UPVQGACJSA-N 428.463 4.857 0 1 IJAF Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCC[C@@H]3C)n2)c1 1857540091 NNHJZCMICMBLCH-INIZCTEOSA-N 438.553 4.631 0 1 IJAF Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1ccnc(NC(=N)N2CCOCC2)n1 1857767980 AHKGYGQVIPVUSW-UHFFFAOYSA-N 436.585 4.552 0 1 IJAF CC[C@H](C)C(=O)O[C@@H]1C=C(C(=O)OC)[C@H](CCC2=CCOC2=O)[C@@]2(C)CCCC(C)(C)[C@@H]12 2356438254 YBMSFCWUGRODRH-ZJVGNUQYSA-N 446.584 4.770 0 1 IJAF Cc1ccc([C@@H]2CN3C(=O)CN(Cc4ccccc4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2131168 JZCQMWMZJHQOFI-MUAVYFROSA-N 449.554 4.708 0 1 IJAF biogenic CC(C)c1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4053517 SCRJDSMBHLVJGS-GNKBHMEESA-N 428.532 4.752 0 1 IJAF O=C1NCN(c2ccccc2)C12CCN([C@H](c1ccccc1)c1ccc(Cl)cc1)CC2 28886172 JOQDUMOMWHMJQQ-XMMPIXPASA-N 431.967 4.858 0 1 IJAF COC(=O)CNC[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 40567673 RHXHNOLOJMIDPC-CIQCGCMBSA-N 445.644 4.896 0 1 IJAF C[C@@]1([C@@H](O)c2ccc(F)cc2)OC(=S)N(c2ccc(Cl)c(C(F)(F)F)c2)C1=O 72177475 AJMHIODQRJCHJZ-YOEHRIQHSA-N 433.810 4.638 0 1 IJAF CCCCNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccccc1)C(=S)NC)CC(C)(C)O2 82167278 SSAXCDPLYCOWJZ-NRFANRHFSA-N 439.625 4.825 0 1 IJAF CNCCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 96908076 JMRFJBFDFSTSKO-MMJJMUDGSA-N 449.720 4.754 0 1 IJAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)Nc4cccc(Cl)c4)c3)ncnc12 114348494 LWSSWPOGTNYYGE-UHFFFAOYSA-N 446.898 4.638 0 1 IJAF C[C@H](NC(=O)[C@H]1CC[C@H]2C[C@@H]2N1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1 147662108 ZKQTWQCSJKZHFV-PXNLJIHASA-N 446.469 4.634 0 1 IJAF O=C(O)C[C@H]1CC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1 148480105 JCCTVKXXDWBDOU-NXHRWCDGSA-N 428.884 4.952 0 1 IJAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3csc(C4CCC4)n3)c2)c2cncnc21 169707979 BMDSEXYLFLNEJJ-UHFFFAOYSA-N 446.536 4.615 0 1 IJAF CC(C)Oc1cc(N2CC[C@H](Oc3ccc([C@H](C)NC(=O)c4ccco4)cc3)C2)ccn1 169709425 WIXYFPPQWHZJIT-AVRDEDQJSA-N 435.524 4.611 0 1 IJAF COc1cc(-c2cnc(C)n2C)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1 223691116 URWRFSMVDXZMJH-UHFFFAOYSA-N 431.544 4.944 0 1 IJAF CCCC[S@@](=O)c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C)c2c1N 230474520 LKPKDKDBZLBUIC-MUUNZHRXSA-N 431.612 4.619 0 1 IJAF Fc1cc2[nH]c(CSc3nnc(C4CC4)n3Cc3ccccc3)nc2cc1-n1cccn1 586966059 CGYRAIXORZNZJQ-UHFFFAOYSA-N 445.527 4.697 0 1 IJAF Cc1c(-c2ccccc2OCC(=O)N(C)C)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586988610 OENPACARCVZHGJ-UHFFFAOYSA-N 438.483 4.594 0 1 IJAF Clc1ccc(-c2cnccc2-c2nc3ncc(I)cc3[nH]2)cc1 587077512 ZZCHRUMUTFTAEJ-UHFFFAOYSA-N 432.652 4.945 0 1 IJAF O=S(=O)(Nc1ccccc1-c1nc2cc(Cl)c(Cl)nc2[nH]1)c1ccc(F)cc1 587172059 YATVGANGNZQQBL-UHFFFAOYSA-N 437.283 4.872 0 1 IJAF Clc1cc(Cl)c2[nH]c(-c3ccc4ncc(I)n4c3)nc2c1 587186406 KYIIFDXIVJHHIM-UHFFFAOYSA-N 429.048 4.789 0 1 IJAF O=C(O)Cc1c(-c2ccc3c(c2)OCCCO3)nc2cccc3c2c1-c1ccccc1C3=O 587208611 CKRAHOVGBJVSLS-UHFFFAOYSA-N 437.451 4.902 0 1 IJAF COC(=O)c1cccc(OCCOc2ccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2)c1 587398582 FKZGFELVHLTRER-DEOSSOPVSA-N 447.487 4.528 0 1 IJAF COc1cc2c3c(c1)O[C@](c1ccc4c(c1)CCC(=O)N4)(c1c(F)cccc1F)[C@@H](C2)C3=O 587423978 MMKRMZOIIHLJOH-QLXKLKPCSA-N 447.437 4.549 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)Nc2c(Cl)cc(Br)cc21 587457568 KODWPFYRILEQMJ-LJQANCHMSA-N 436.689 4.573 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cn(CC(F)(F)F)nc1C1CC1 587542809 BGFPIPQZUCZZSD-LAUBAEHRSA-N 430.382 4.731 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(Cl)cc1)c1cnccn1 587550958 ZRVZIEZRTISJMX-QPPBQGQZSA-N 430.847 4.741 0 1 IJAF Cc1ccc2c(c1N)[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C2=O 587577386 KDUQCKRTGPPCDR-LXFBAYGMSA-N 449.462 4.733 0 1 IJAF CC(C)(C)OC(=O)N1CCC[C@H]([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587583052 PXOQWLWLGSEIOM-GRWTVWFQSA-N 439.508 4.760 0 1 IJAF CCS(=O)(=O)c1c(Cl)cccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587606410 HWCKQZYINBWTHL-RXVVDRJESA-N 444.892 4.542 0 1 IJAF O=C(O)[C@@H]1CC[C@H]([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1 587609280 OAIQGFDQDLOMBQ-PXKNDISQSA-N 430.456 4.750 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1sc(N2CCCC2)nc1Cl 587615490 XEUYBAYBHOVSJD-MAUKXSAKSA-N 428.897 4.805 0 1 IJAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(C)s3)c(=O)c3ccccc23)c(O)c1 587670066 NAHNABOUYBBUFS-UHFFFAOYSA-N 433.533 4.674 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccnc2NC(=O)OC(C)(C)C)N1 587741697 IAQDDYGLQRTDAR-PIGZYNQJSA-N 436.325 4.954 0 1 IJAF Cc1cc2oc(N)c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(=O)c2cc1C 587742508 AFAWNZQSPZMYGG-NSPYISDASA-N 431.305 4.517 0 1 IJAF CCOc1ccc([C@@]2(/C=C/N(C)C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587744134 YXTTVYLWCWCNFB-RLIQMHIVSA-N 433.365 4.840 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H]2CCCN(C(=O)OC(C)(C)C)C2)N1 587759847 HQPQFGWQHBXCHB-IAISJRAMSA-N 427.358 4.811 0 1 IJAF CCS(=O)(=O)c1ccc(Cl)cc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587848789 IUZHCVLDHZVRRY-YPMLDQLKSA-N 446.769 4.659 0 1 IJAF CC(=O)c1ccc2c(c1)[C@H](c1cc3ccccc3n1C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962630596 PJVUOUJRLQBZTM-XZOQPEGZSA-N 448.519 4.717 0 1 IJAF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@@]2(N1)[C@H]1CCC[C@@H]2Cc2ccccc2C1 962631801 KZNYWQOUQCDSIP-KCESLBEFSA-N 431.454 4.595 0 1 IJAF CSc1cc(Br)ccc1[C@H]1N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962770897 UDBNBPXZCVUMQT-HOCLYGCPSA-N 430.289 4.906 0 1 IJAF Cc1c(O)ccc2c1[C@@](c1ccccc1)(c1ccccc1C(F)(F)F)N[C@H](C(=O)O)C2 963508661 KRNSQLLRYNEFKN-WMZHIEFXSA-N 427.422 4.610 0 1 IJAF COc1ccc(-c2c(Nc3ccc(OCCN(C)C)cc3)c3ccc(O)cc3oc2=O)cc1 1772587437 DXGALKXQSLRFLM-UHFFFAOYSA-N 446.503 4.858 0 1 IJAF COc1cc2nccc([C@@H](OC(=O)C3CC3)c3ccc4ncccc4c3OC)c2cc1OC 1772608192 SNGAMBIGHJSZKV-RUZDIDTESA-N 444.487 4.851 0 1 IJAF CC(C)c1cccc(C(C)C)c1OC(=O)CC(=O)Nc1c(N(C)C)cccc1N(C)C 599732 DBAZMVZJGJPOCS-UHFFFAOYSA-N 425.573 5.000 0 1 IJAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2ccc(F)cc2)c1 4049946 RCPWIGXJHMSSKE-NOZRDPDXSA-N 432.495 4.675 0 1 IJAF CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1Sc1cc(OC)c(OC)c(OC)c1 13680341 SARJGXFRCJJXEI-UHFFFAOYSA-N 447.509 4.539 0 1 IJAF C[C@H](C(=O)NCCCCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 35050527 LMNDRIASVDGCEI-GSXUXVAXSA-N 445.644 4.934 0 1 IJAF COc1cc2nc(NCCc3ccccc3)nc(NCCc3ccccc3)c2cc1OC 45227418 YJHUEDYKUFDDJF-UHFFFAOYSA-N 428.536 4.956 0 1 IJAF CCCN1C(=O)C(Nc2ccc(Br)cc2)=C(C(=O)OCC)[C@H]1c1ccccc1 84724703 DNNPUGDVKUWVJZ-HXUWFJFHSA-N 443.341 4.672 0 1 IJAF Cc1ncccc1Oc1ncnc(OC2C[C@@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)c1C 101417549 YKEGUYTXACKXKS-IRXDYDNUSA-N 426.517 4.590 0 1 IJAF in-vitro CCOc1cc([C@@H]2N[C@@H](c3ccc(O)c(OCC)c3)[C@@H]3CC(C)C[C@@H]2C3=O)ccc1O 195521014 JSAOKNDKASPRJT-MQQADFIWSA-N 425.525 4.512 0 1 IJAF Fc1cccc(Cc2c3[n+](cc4c5c(ccc24)OCO5)CCc2cc4c(cc2-3)OCO4)c1 299827128 OXEHFIHBWCVRLM-UHFFFAOYSA-N 428.439 4.538 0 1 IJAF CCN1C(=O)C[C@@H](c2nc3cc(C(=O)OC)cc(Cl)c3[nH]2)[C@@H]1c1ccccc1Cl 587060776 DNDDMUVGWZKIOG-YJYMSZOUSA-N 432.307 4.733 0 1 IJAF Fc1cc(F)c(-c2nc3ccc(I)cc3[nH]2)cc1Br 587135718 BPSFLPUMGSWMOZ-UHFFFAOYSA-N 435.009 4.875 0 1 IJAF COc1ccccc1Nc1ccccc1-c1nc2cc(I)cnc2[nH]1 587240551 KKGAWWXFZGFHDS-UHFFFAOYSA-N 442.260 4.982 0 1 IJAF O=C(O)CC[C@]1(c2ccc(F)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587331391 JJUCZMASLVSWMI-ISKFKSNPSA-N 442.389 4.929 0 1 IJAF C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587343343 JYLMKGYJLLPKOL-WJGUHTKASA-N 441.499 4.906 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1ccc(CNC(=O)OCc4ccccc4)cc1)[C@@H](C2)C3=O 587434008 ZHVUQEONZXRBDZ-SQJMNOBHSA-N 429.472 4.610 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(C(=O)OCC)n1C(=O)OC(C)(C)C)CC2=O 587472094 XZTRPECEXXOHIP-FQEVSTJZSA-N 443.496 4.813 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(N3CCC(C(=O)OCC)CC3)cc1)CC2=O 587474210 FQLMSTKNYKVDHK-XMMPIXPASA-N 437.536 4.831 0 1 IJAF C[C@@]1(Cn2nc(C(F)(F)F)cc2C2CC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587558879 XXPANCAMNNNHHG-UGKGYDQZSA-N 444.409 4.905 0 1 IJAF CCOC(=O)[C@]1(c2c(C)[nH]c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587587826 IEWMPHRPVZMWFA-BKMJKUGQSA-N 443.455 4.602 0 1 IJAF CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C[C@@]1(C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587590918 DFLOTAOJJSQLSR-HEQWUDFDSA-N 437.492 4.655 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@@H]2[C@@H]3C[C@H]2N(C(=O)OC(C)(C)C)C3)N1 587776639 XNUMSWTTWLWJSQ-BITGRLLXSA-N 439.369 4.593 0 1 IJAF Cc1c(C(=O)O)oc2c1[C@@]1(CC(C)(C)C2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587828195 MQYOCLONIIDEDM-CWKPULSASA-N 436.321 4.938 0 1 IJAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](c2ccco2)(c2ccc(Cl)s2)N1 962962905 HVGKAQIAQOMGNN-BBATYDOGSA-N 430.259 4.817 0 1 IJAF CCC[C@@]1(CCCCCC(=O)O)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963170156 HQBPTPJEUHUZRF-KUHUBIRLSA-N 435.870 4.988 0 1 IJAF CCOc1ccc2[nH]cc([C@@H]3N[C@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)c2c1 963194647 QDMSSLOSFAWBKL-LPHOPBHVSA-N 438.833 4.927 0 1 IJAF CCN(CC)Cc1ccc(-c2ccc3ncc(-c4ccc([S@](C)=O)cc4)n3n2)cc1F 1857557860 VBAFXABUYFMLMY-HKBQPEDESA-N 436.556 4.782 0 1 IJAF CC1=C[C@H](CNC(=O)c2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1 2356305276 STYVLMVUBHYLMR-GVAUOCQISA-N 433.596 4.715 0 1 IJAF CC[C@@H]1C=C[C@H](c2cc[nH]c2)[C@@H]([C@@H](CC(=O)CCc2ccc(O)c(OC)c2)OC(C)=O)C1 2356360670 LGXLXUYPOPORDV-IAELRNJOSA-N 439.552 4.939 0 1 IJAF COc1ccc([C@@H]2Oc3c(CC=C(C)C)c(O)cc(O)c3C(=O)[C@H]2O)cc1CC=C(C)C 2356556428 ALCAFLALNBQWMG-RPBOFIJWSA-N 438.520 4.801 0 1 IJAF O=C(NCc1ccccc1)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1 12482402 KHVGLDBWSRKCQA-KNQAVFIVSA-N 449.469 4.525 0 3 IJAF Cc1ccc(CN2CCCC[C@H](NC(=O)c3ccc(COc4ccccc4)cc3)C2=O)cc1 200053514 ZNGQGTWKERIRCK-SANMLTNESA-N 442.559 4.885 0 3 IJAF CS(=O)(=O)c1ccc2c(c1)c1c(n2Cc2ccc(Cl)cc2)[C@@H](CC(=O)O)CCC1 603336 OKONXEMKRUEWBR-OAHLLOKOSA-N 431.941 4.641 0 1 IJAF CC[C@@H](C)[C@@H](CO)NC(=O)c1c(-c2ccc(OC)cc2)noc1-c1ccc(Cl)cc1F 774193 AJVZUMJUNUIJJH-BFUOFWGJSA-N 446.906 4.947 0 1 IJAF CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCc2ccccc2N)c1 4037873 CIWGEJRDTJOCDD-VWNXMTODSA-N 449.938 4.729 0 1 IJAF O=C(O)CSc1c2c(nc3cc(C(=O)Nc4ccc(F)c(Cl)c4)ccc13)CCC2 8603810 BHYYHDUJDOTSOY-UHFFFAOYSA-N 430.888 4.945 0 1 IJAF COc1cc2c(cc1OC)[C@H](CCN1CCN(c3ccccc3C)CC1)OCC(C)(C)C2 27735248 ZSOADGQPEJERHP-DEOSSOPVSA-N 438.612 4.865 0 1 IJAF Cc1ccc(-c2ncnc3nc[nH]c23)cc1NC(=O)c1ccc(OCc2ccccn2)cc1 43203319 UGRDXUPKHPRFPG-UHFFFAOYSA-N 436.475 4.555 0 1 IJAF CCCC(=O)Nc1cc(-c2ccc(OC)cc2OC)nc(-c2ccc(OC)cc2OC)n1 66102020 NNQOQJFJHNZXRX-UHFFFAOYSA-N 437.496 4.584 0 1 IJAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](C(=O)NCC2CCCCC2)C(C)C)cs1 82070073 CQLZDILXPBQIHL-OAQYLSRUSA-N 443.613 4.660 0 1 IJAF CC(=O)N1CCC([C@H]2N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)CC1 84690998 LWTCFFYHTFIAEA-ILBGXUMGSA-N 439.563 4.745 0 1 IJAF CC(C)c1c2c(c(OC3CCCC3)c3c(=O)cc(CO)oc13)[C@H]1CCC[C@@](C)(O)[C@H]1O2 85594421 VUFLHAGYXKNOEC-VFRFXQOFSA-N 428.525 4.510 0 1 IJAF biogenic,in-vitro COc1cccc2c1O[C@@H](CN1[C@H]3CC[C@@H]1C[C@@](O)(c1ccc4ccccc4c1)C3)CO2 100929665 QKEXMWDCVFLAQM-NBCVKUGOSA-N 431.532 4.503 0 1 IJAF CC[C@H](Oc1ccc2cc(Br)ccc2c1)C(=O)OC1C[C@@H]2CC[C@@H](C1)N2C 102147304 DLKAESHNMPTXAJ-WFXMLNOXSA-N 432.358 4.928 0 1 IJAF COc1ncccc1[C@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1 169695074 PBLWBFXYPFTGGY-PMACEKPBSA-N 448.544 4.707 0 1 IJAF CC(C)(C)C(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2Cc2ccc(F)cc2F)C1 204903409 BQSKDQBFAHBRND-UHFFFAOYSA-N 434.490 4.679 0 1 IJAF O=C([C@H]1CCCN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21 205204624 NOTZGYQAOBWBNX-JOCHJYFZSA-N 430.379 4.973 0 1 IJAF C[C@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4CCC5=C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)O[C@]12CC[C@@H](C)CO2 255287435 ZNXIWKKCMFJMCG-OPIDHOBKSA-N 428.613 4.893 0 1 IJAF CCc1cc(O)nc(SCc2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)n1 586966836 OZSPZVWAAPWVDZ-UHFFFAOYSA-N 449.252 4.574 0 1 IJAF Cc1nc(NCCCC(=O)O)sc1-c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587208370 RPXVXSLNNHEEOY-UHFFFAOYSA-N 429.501 5.155 0 1 IJAF C[C@]1(c2ccccc2N2CCOC2=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338136 CLGXKGUSGAMJNH-RCZVLFRGSA-N 433.435 4.762 0 1 IJAF COc1cccc(-n2cc([C@@]3(C)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)cn2)c1 587342785 PSLRCLMIQDXBQW-AZGAKELHSA-N 444.462 5.000 0 1 IJAF O=C1C[C@@]2(CCOc3ccc(I)cc32)Oc2c1ccc1c2CCCC1 587507833 SVFALFNLPBLDHN-OAQYLSRUSA-N 446.284 4.813 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccn2c(Br)cnc12 587542214 GBTLKFZBJCPZDM-PXNSSMCTSA-N 437.249 4.505 0 1 IJAF COc1ccc([C@@]2(CCn3ccnc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587577143 MMKYTWNFHIOURE-ZEQKJWHPSA-N 442.471 4.545 0 1 IJAF CC(C)(C)OC(=O)N[C@H]1CC[C@H]([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587577190 JNFDRFAPRVWWGB-FXALBQAHSA-N 439.508 4.806 0 1 IJAF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1Cc1cccnc1 587578064 PZNYCKLMPLDWFV-BVAGGSTKSA-N 426.472 4.957 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N1 587769410 NMTQLZKUHSGCHW-LQAWEQHXSA-N 443.357 4.536 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)CCC(=O)O)(c2ccccc2)N1 587827677 MAUSCHJNMJTMNU-FPTDNZKUSA-N 448.332 4.580 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)CC1 587871800 DMSPHFHXFHNYDP-MRXNPFEDSA-N 431.508 4.765 0 1 IJAF COc1ccc(NC(C)=O)cc1[C@]1(C)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962639268 LEEMUIRJWFGXTP-YWEHKCAJSA-N 441.575 4.664 0 1 IJAF COc1cccc2cc3c(nc12)[C@H](c1cc(Cl)ccc1N1C[C@H](C)O[C@H](C)C1)NCC3 963058513 PLWZVDAFWTVQAT-RVFQGNMQSA-N 437.971 4.746 0 1 IJAF COC[C@@H](C)Oc1cc(F)ccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(C)c12 1772583214 VHPYAFJRPSRYDK-CQSZACIVSA-N 432.521 4.594 0 1 IJAF Cc1cccc(-c2c(-c3ccc4nsnc4c3)cnn2CC(=O)Nc2cccc(F)c2)n1 1857553396 SSUDKZMSJIETSL-UHFFFAOYSA-N 444.495 4.703 0 1 IJAF Cc1ccc(NC(=O)c2cccc(OC[C@H]3COC(C)(C)N3C(=O)OC(C)(C)C)c2)cc1 1857751679 WVAXKGUUFQLJAC-FQEVSTJZSA-N 440.540 4.998 0 1 IJAF COc1cc(OC)c2c(=O)cc(C(=O)Nc3ccc(Oc4ccc(F)cc4)cc3)[nH]c2c1 1857759967 ASTCBOCXUUJTAH-UHFFFAOYSA-N 434.423 4.729 0 1 IJAF CO[C@]1(C=C[C@]2(C)CC[C@@H]3[C@](C)(CC[C@@H]4C(C)(C)[C@H](O)CC[C@]43C)O2)OC(=O)C=C1C 2356419970 KOQSFTNOGWIFJZ-DPMPMLSISA-N 432.601 4.930 0 1 IJAF COc1ccc(CNC(=O)[C@H]2CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)=NO2)cc1 13478560 ANGLVMKBBAMJBM-QGZVFWFLSA-N 446.347 4.542 0 3 IJAF CCOc1cccc(-c2onc(-c3ccccc3F)c2C(=O)N[C@@H](CO)[C@H](C)CC)c1 775191 BOONWRKRTIRURO-QRWLVFNGSA-N 426.488 4.683 0 1 IJAF Cc1cc(=O)oc2cc(OC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)c(Cl)cc12 2119518 CRSKXBXBBVTNET-UHFFFAOYSA-N 449.931 4.991 0 1 IJAF biogenic CN1C(=O)c2ccccc2Sc2ccc(NC(=O)N3CCN(c4ccccc4)CC3)cc21 8593671 WOYXKJJKMBWEIE-UHFFFAOYSA-N 444.560 4.782 0 1 IJAF C[C@@H]1C(=O)N(c2ccccc2)C(=O)N1Cc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12 13492845 YKZGDSZUQGZIEZ-SNVBAGLBSA-N 432.263 4.530 0 1 IJAF Cc1ccsc1C(=O)NCCS[C@H]1c2ccccc2COc2ccc(C(=O)O)cc21 13727021 YQQWXFXRYHWYJR-NRFANRHFSA-N 439.558 4.900 0 1 IJAF COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2Cc2ccc(F)cc2)cc1 13746853 FYBWTVIWGXJCAT-GVXSCFBNSA-N 449.478 4.605 0 1 IJAF C[C@](CO)(CCCCS(=O)CCCC[C@](C)(CO)c1ccccc1)c1ccccc1 28567102 OUDQFSIFGNXYLD-CLJLJLNGSA-N 430.654 4.976 0 1 IJAF CC[C@@H]1C=CC(=O)O[C@@H]1[C@H](C)C[C@@H](C)[C@@H](O)C[C@H](O)/C=C/C=C\c1cccc(O)c1Cl 40421989 PYYRNYVESSAKJY-NPDRHSLSSA-N 448.987 4.897 0 1 IJAF COc1ccccc1CCNc1nc(C)cc(N[C@@H](CC(C)C)C(=O)Nc2ccccc2)n1 45195280 QJGYRBVQARGXLU-QFIPXVFZSA-N 447.583 4.914 0 1 IJAF COc1ccc([C@@H](CC(=O)c2cc3ccccc3oc2=O)Nc2ccc(C(=O)O)cc2)cc1 103171049 IDDBECKCOGYPNC-JOCHJYFZSA-N 443.455 4.926 0 1 IJAF O=C(c1ccccc1-c1ccccc1)N1C[C@@H]2[C@@H](C1)CN2c1nccc(-c2ccccc2)n1 116826785 FBXAORYHONSOPH-BKMJKUGQSA-N 432.527 4.771 0 1 IJAF N[C@@H]1C=C(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)CC[C@H]1F 142970455 OCLNGTQPTBNGKK-VQIMIIECSA-N 436.441 4.656 0 1 IJAF CN(Cc1ccc(Cl)cc1)C(=O)[C@@]1(C)CCN1C(=O)Cc1csc2ccccc12 149186785 SLEVYAZWSNJBEG-HSZRJFAPSA-N 426.969 4.747 0 1 IJAF CN(C)Cc1ccc2c(c1)CN(C(=O)Nc1ccc(-c3c[nH]c(=O)c4ccccc34)cc1)C2 167225822 QKBCOPJTWMBBPN-UHFFFAOYSA-N 438.531 4.804 0 1 IJAF C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@]5(C)COCN(C)[C@H]5CC[C@@]45C[C@@]35CC[C@]12C)N(C)C 255212010 GGYRCIQGXDJUPI-QXDCFKDYSA-N 444.704 4.615 0 1 IJAF CCN(CC)C(=O)Cc1c(-c2ccc(OCC3CCCC3)cc2)nn2c(C)cc(C)nc12 299865207 SSNLRGQIUXAFIT-UHFFFAOYSA-N 434.584 4.993 0 1 IJAF Nc1cccc(NC(=O)c2cn3c(ccc4c(C(F)(F)F)cc(C(F)(F)F)nc43)n2)c1 473151876 RYZVBFNYQPCEER-UHFFFAOYSA-N 439.319 4.755 0 1 IJAF CCCOc1cc2nc(CSc3nc(-c4cccnc4)no3)[nH]c2cc1Br 586967432 XBOBLAFUVUUOMP-UHFFFAOYSA-N 446.330 4.852 0 1 IJAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3cc(C(=O)O)c(F)cc3[nH]1)N2 587032341 SVYMUOCBCHOMRA-WFNNLQEBSA-N 432.502 4.527 0 1 IJAF CC[C@H]1CCc2c(sc3nc(-c4ccc(-c5nc6cnncc6[nH]5)cc4)nc(O)c23)C1 587039310 SQTOFBGOOOLCNO-LBPRGKRZSA-N 428.521 4.912 0 1 IJAF O=c1ccc(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)cn1Cc1ccc(Cl)cc1Cl 587054106 GAGRNSGNXAMGIQ-UHFFFAOYSA-N 440.212 4.507 0 1 IJAF Fc1c(Br)cc2[nH]c(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)nc2c1F 587118778 PWNQEMCKWKVEAB-UHFFFAOYSA-N 448.149 4.522 0 1 IJAF COC(=O)c1cc(Br)c2[nH]c(-c3ccc4nc(C(F)(F)F)[nH]c4c3)nc2c1 587120415 IDKUHKCTFQLVRE-UHFFFAOYSA-N 439.191 4.674 0 1 IJAF O=S(=O)(Nc1ccccc1F)c1cccc(-c2nc3cc(C(F)(F)F)cnc3[nH]2)c1 587154161 LPGZKMXRORSTBF-UHFFFAOYSA-N 436.390 4.584 0 1 IJAF O=S(=O)(Nc1cc(-c2nc3ccnc(Cl)c3[nH]2)ccc1Cl)c1ccc(F)cc1 587171440 ODXIILVNTJKEFE-UHFFFAOYSA-N 437.283 4.872 0 1 IJAF Cc1nc2[nH]c(-c3ccccc3N(C)C(=O)c3ccccc3N)nc2cc1Br 587198445 KRVDCEBUVLKFEX-UHFFFAOYSA-N 436.313 4.555 0 1 IJAF O=C(c1ccc(Oc2ccccc2)nc1)c1c(CO)oc2cc(Br)cnc12 587276009 IQMWVVGTSJQGLX-UHFFFAOYSA-N 425.238 4.501 0 1 IJAF O=C1c2ccc(O)cc2OC2(CCN(C(=O)c3ccc(F)cc3)CC2)[C@H]1c1ccc(F)cc1 587332121 IZEYPQNPFJURSO-QHCPKHFHSA-N 449.453 4.704 0 1 IJAF COC(=O)C[C@]1([C@H](C)c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587352043 NUKDYHYODOFZSW-PNISEAIOSA-N 434.463 4.996 0 1 IJAF CCCc1c(O)ccc2c1O[C@](c1ccc(N)cc1)(c1ccc(OC)c(OC)c1)CC2=O 587468904 FCRRCVGNLLWJER-AREMUKBSSA-N 433.504 4.853 0 1 IJAF C[C@H](Oc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cl)C(=O)O 587541476 FDENILYMXQMPQK-BZGUAGMMSA-N 440.835 4.600 0 1 IJAF C[C@H](C(=O)O)n1cc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587577218 MWQCHBHDOARCIE-WKAWXIHRSA-N 443.455 4.870 0 1 IJAF COc1ccc([C@@]2(C3CCOCC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587609608 OGJULRXPBLDZCE-OZXSUGGESA-N 432.472 4.685 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]c3cc(Br)ncc23)N1 587687713 ZZMPFSVITZPCQJ-CQLKUDPESA-N 439.126 4.851 0 1 IJAF COc1ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1cccn1 587756843 FWLAGESBQGZPDK-PEBXRYMYSA-N 444.348 4.639 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1cc(O)ccc12 587826355 AIXZIRWLCQXZQC-SPSFWMDKSA-N 438.296 4.664 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2c1cn(Cc2ccccc2)nc1-c1cccnc1 963636674 ROMPMWHYZLVBFO-XRHLQHRESA-N 440.547 4.634 0 1 IJAF FC(F)(F)Sc1ccc(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)cc1 1772632624 SFYDGMHYRUGYLJ-UHFFFAOYSA-N 432.475 4.597 0 1 IJAF O=C(Nc1cccc2ccccc12)c1cc(S(=O)(=O)NC2CCCCC2)ccc1F 1857629624 OXICKHLGOGOFRN-UHFFFAOYSA-N 426.513 4.842 0 1 IJAF Clc1[nH]c2c(Br)c(I)ccc2c1Br 2356800838 QICLMYYYGZPCKB-UHFFFAOYSA-N 435.284 4.951 0 1 IJAF COc1c(OC)c2c(c(OC)c1-c1c[nH]c3ccccc13)O[C@@H]1Nc3ccccc3[C@@]21OC 2356800841 QIDTZJFVYOHUBF-IZZNHLLZSA-N 444.487 4.895 0 1 IJAF CC[C@@H]1CC[C@H](C2=CCN=C2)[C@H]([C@@H](CC(=O)CCc2ccc(O)c(OC)c2)OC(C)=O)C1 2356864678 VYBFPATYRJOATK-FQESCDNSSA-N 441.568 4.678 0 1 IJAF O=C1CN(C(=O)c2cccs2)[C@H](c2ccc(F)cc2)c2cc(Br)ccc2N1 2456340 GKQONFFEEYCDEK-LJQANCHMSA-N 445.313 4.834 0 1 IJAF O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)CC1 11258902 HMCSQOGAKBUDTR-UHFFFAOYSA-N 433.527 4.565 0 1 IJAF O=[S@@](Cc1nccc(OCC(F)(F)C(F)(F)F)c1Cl)c1nc2cscc2[nH]1 13448668 NVFJSTDSUVGEGT-HHHXNRCGSA-N 445.822 4.557 0 1 IJAF CC(=O)N(Cc1nc2ccc(F)cc2c(=O)n1-c1ccccc1Cl)c1ccccc1F 13862785 XQXSDLXMWORERB-UHFFFAOYSA-N 439.849 4.870 0 1 IJAF COC(=O)c1ccc(C[S@](=O)c2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1 26957431 YJNUYVIFARPTCL-SSEXGKCCSA-N 438.936 4.832 0 1 IJAF CCNC(=O)O[C@H](C)[C@H]1c2ccccc2-c2c3c(c4c([nH]c5ccccc54)c21)CNC3=O 29043606 HLFAQOKXVIJWBD-YJYMSZOUSA-N 425.488 4.811 0 1 IJAF COc1ccc(N2CC[C@@H](c3cccc(Cl)c3)C2=O)cc1OCCN1CCCCC1 40766698 LKRQSZRVBOAONH-NRFANRHFSA-N 428.960 4.734 0 1 IJAF COc1cc(NC(=O)c2cc3ccc(OCc4ccc(F)cc4)cc3oc2=O)cc(OC)c1 40940619 DSFHWERIAUUWGU-UHFFFAOYSA-N 449.434 4.781 0 1 IJAF CN(C)CCNC(=O)c1ccc(-c2cncc(NCc3ccc(Cl)c(Cl)c3)c2)cc1 45195833 ITOGGQHNHRGAFP-UHFFFAOYSA-N 443.378 4.959 0 1 IJAF CC(=O)NCCc1coc2cc(C(=O)c3cccc(C(F)(F)F)c3)c3c(c12)CCCO3 103233502 UAABUBFAICIIPL-UHFFFAOYSA-N 431.410 4.686 0 1 IJAF CN(C)Cc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1 114985159 GDZULWKNFKCRJP-UHFFFAOYSA-N 443.934 4.614 0 1 IJAF COc1ccc(-c2nc(NN3C(=O)C=C(C)C3=O)c3c(-c4ccccc4)csc3n2)cc1 138715611 VQISWZMFQAAMJB-UHFFFAOYSA-N 442.500 4.676 0 1 IJAF C[C@H]1CC(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)=C[C@H](O)C1 140191060 MFQHDSGLLLJSPV-DZGCQCFKSA-N 439.437 4.987 0 1 IJAF COc1ccccc1[C@@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695902 PAHNLOXMQJPRCI-DNQXCXABSA-N 431.488 4.844 0 1 IJAF CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(-c2ccc(O)cc2)c1 223382702 DXAULABOJYNMLR-DEOSSOPVSA-N 446.547 4.714 0 1 IJAF COc1cc(-c2cnn(C)c2C)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1 224112974 YJSHLYBLZLAHEP-UHFFFAOYSA-N 431.544 4.944 0 1 IJAF O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-n2cc(-c3ccsc3)nn2)ccc1O 299830650 OMYUXUYWURCKAG-UHFFFAOYSA-N 430.411 4.973 0 1 IJAF O=C1CCCN1CCCN=c1[nH]c2cc(Nc3ccnc4cc(Cl)ccc34)ccc2o1 474609834 VYZYWDDTXAMBIK-UHFFFAOYSA-N 435.915 4.619 0 1 IJAF O=S(=O)(c1cc(-c2nc3cc(Cl)cnc3[nH]2)ccc1Cl)N1CCc2ccccc21 586955133 KMVCXCMOHZPFCC-UHFFFAOYSA-N 445.331 4.683 0 1 IJAF COC(=O)c1cc(Cl)c2[nH]c([C@@H](c3ccc(Br)cc3)N3CCCC3)nc2c1 586985238 MEROZMKCHNPGOY-GOSISDBHSA-N 448.748 4.951 0 1 IJAF CCCn1cnc2cc(-c3nc4ccc(OCCN(C)C)cc4[nH]3)cc(Br)c21 587003729 MDQZBCOWNXYXLX-UHFFFAOYSA-N 442.361 4.693 0 1 IJAF COc1cc(OC)c2nc(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)[nH]c2c1 587119981 MACFIYODSSIYBC-UHFFFAOYSA-N 439.397 4.976 0 1 IJAF CCCCNS(=O)(=O)c1ccc2nc(/C=C\c3c(F)c(F)c(F)c(F)c3F)[nH]c2c1 587133782 COHPNVLKVXSQEQ-ALCCZGGFSA-N 445.413 4.507 0 1 IJAF Oc1nc(NCc2ccccc2)c2nc([C@H](Nc3ccccc3)c3ccccc3F)nc-2[nH]1 587148767 GFRQHODURLWNDJ-HXUWFJFHSA-N 440.482 4.963 0 1 IJAF CC(C)(C)OC(=O)NCC1CCC2(CC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587577120 JBZSROMCCYWJKW-RDEMWXPNSA-N 439.508 4.808 0 1 IJAF CCc1ccc(-c2cnnc(-n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)n2)cc1 587655969 FITGDGSDDLNRMQ-UHFFFAOYSA-N 441.441 4.745 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1cc(Cl)c(Cl)cc12 587703444 YSZPTCLXHRLXGK-GJEGPGMTSA-N 430.104 4.625 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ncccc2NC(=O)OC(C)(C)C)N1 587741672 HXMQKCLFYXFVKA-VOJFVSQTSA-N 436.325 4.954 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2C(c2ccc(N)cc2)(c2ccc(N)cc2)N1 587748162 VIYZDGOABWKNQB-CYBMUJFWSA-N 426.333 4.579 0 1 IJAF Cc1cccc([C@@H]2CC[C@@H](C(=O)N[C@@H](Cc3ccc(Cl)cc3)c3ccccn3)C(=O)N2)c1 618015440 HANUBGJSUKGQAP-GPXNEJASSA-N 447.966 4.711 0 1 IJAF CCCc1ccc([C@]2(C(=O)OCC)c3cccc(F)c3CCN2[C@H]2CCSC2)cc1 962711016 PEXMPHFIURZYTM-NBGIEHNGSA-N 427.585 4.949 0 1 IJAF CN1C(=O)C[C@@H]2CN[C@@](C)(c3ccccc3-c3cc(F)cc(C(=O)O)c3)c3cccc1c32 963024778 LUZMRFGLCOZEQY-QUGAMOGWSA-N 430.479 4.508 0 1 IJAF COc1ccc([C@]2(CC(C)(C)CC(=O)O)NCCc3cnc4c(OC)cccc4c32)cc1 963069514 SINSZNIPXINHBF-SANMLTNESA-N 434.536 4.532 0 1 IJAF CCOC(=O)c1c(C)ccnc1-c1ccc([C@H]2N[C@H](C)Cc3c(OC)ccc(OC)c32)cc1 963604706 DYNBXWZOQAAPRD-WGDIFIGCSA-N 446.547 4.875 0 1 IJAF COc1ccc(F)c([C@H](C)Nc2cc(F)c(S(=O)(=O)Nc3cscn3)c(F)c2)c1 1857585284 QYTIKFWKCOVLGN-JTQLQIEISA-N 443.472 4.543 0 1 IJAF CC(C)(O)[C@@]12CC[C@@](C)(O1)[C@@H]1[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]31C)O2 2356798641 SSWUHYZKGADEQL-JNHNVKCJSA-N 430.629 4.971 0 1 IJAF CCOc1cc2c(cc1OCC)C1=Cc3cc(O)c(OCC)c(OCC)c3CN1CC2 2356866844 WHVLXLZLXDFZRM-UHFFFAOYSA-N 425.525 4.857 0 1 IJAF CC(C)c1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H](C)CN(C)C)cc1 4205265 MZYCLPUPCILOGK-YROCYRMSSA-N 427.976 4.622 0 1 IJAF CCOc1cc2c(cc1OC(C)=O)C(=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@H]12 6004674 POGDKUSBXXONQZ-IFUGTNPZSA-N 428.525 4.829 0 1 IJAF O=c1cc(NC2CCN(Cc3ccc4c(c3)OC(F)(F)O4)CC2)c2cc(Cl)ccc2o1 13673199 KSHGPOSCFJFCQM-UHFFFAOYSA-N 448.853 4.844 0 1 IJAF COc1ccc(C(=O)Nc2ccccc2NC(=O)OC2CCN(c3ccncc3)CC2)cc1 26177316 MHIUUKLFKXIBEF-UHFFFAOYSA-N 446.507 4.560 0 1 IJAF O=C(c1nc([C@H](O)c2cccnc2)c[nH]1)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 40568408 GKUZGMAUIWPOAM-HSZRJFAPSA-N 442.906 4.774 0 1 IJAF Nc1scc(CN2CCN(c3cc(F)cc(F)c3)CC2)c1C(=O)c1ccc(Cl)cc1 73240263 UFSBQTGZKIHMDQ-UHFFFAOYSA-N 447.938 4.815 0 1 IJAF CC[C@@H](C)Cn1c(-c2ccc(C(=O)OC)cc2)nc2c(NCc3cccs3)ncnc21 82190176 WHJXYCSWQSTJQV-OAHLLOKOSA-N 435.553 5.000 0 1 IJAF CC(=O)OC[C@]12CC[C@H](C)[C@](C)(CCc3ccoc3)[C@H]1CCC=C2COC(=O)CC(=O)O 85669487 XBVDFACAELETOW-DYVFNWQESA-N 446.540 4.552 0 1 IJAF biogenic Cc1c(C2=NN(Cc3ccccc3)C(=O)[C@@H]3CCCC[C@@H]23)c2cc(F)ccc2n1CC(=O)O 95561532 YEUCKJPQRHLXHN-WOJBJXKFSA-N 447.510 4.726 0 1 IJAF COc1ccccc1OCCNC[C@H](O)CCCCOc1ccc2[nH]c3ccccc3c2c1 96939494 MQGAVEBDNPSJBQ-HXUWFJFHSA-N 448.563 4.908 0 1 IJAF CC(C)(C)n1ncc(OCc2nnc(-c3cc(F)c(Cl)cc3Cl)o2)c(Cl)c1=O 103215971 CCTIKIMGVAIECA-UHFFFAOYSA-N 447.681 4.727 0 1 IJAF O=[N+]([O-])c1cn2c(n1)O[C@H](COCc1ccc(-c3ccc(OC(F)(F)F)cc3)cc1)CC2 115603843 YXWALFWDXOZXLM-SFHVURJKSA-N 449.385 4.725 0 1 IJAF O=C(O)c1ccc2nc(-c3ccc4c(c3)OCO4)c(N3CCCc4ccccc43)nc2c1 116230064 HLFUXGUPGUREQZ-UHFFFAOYSA-N 425.444 4.808 0 1 IJAF C[C@H](c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(C)C(=O)Nc1cccc(C#N)c1 136532786 BWDNHBQECVGKLU-MRXNPFEDSA-N 441.466 4.621 0 1 IJAF COc1ccc(CN2CCN([C@@H](c3ccccc3)[C@@H](OC(C)=O)c3ccccc3)CC2)cc1 169330414 UECYZLMPPIRFMA-NSOVKSMOSA-N 444.575 4.859 0 1 IJAF O=C(NC[C@@H]1COc2ccccc2O1)c1ccc2c(ccn2Cc2ccc(F)cc2F)c1 198390812 LNHXUVCYXUBELO-HXUWFJFHSA-N 434.442 4.538 0 1 IJAF COC[C@@H](NC(=O)Nc1cc2[nH]nc(Nc3ccccc3Cl)c2cn1)c1ccccc1 210831329 VOOZEPHUMOIOSH-LJQANCHMSA-N 436.903 4.864 0 1 IJAF CCN(C)C(=O)c1cnc(N[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)nc1-c1ccc([N+](=O)[O-])cc1 299881061 NIAULWWYYYYKLV-BXIUTXANSA-N 437.544 4.626 0 1 IJAF COc1ccc2c(C)c(CCc3nc4ccc(Br)cc4[nH]3)c(=O)oc2c1C 586917757 IFXIZDQIQUQXIW-UHFFFAOYSA-N 427.298 4.842 0 1 IJAF CC(C)CCOc1cc2nc(-c3cccc(S(C)(=O)=O)c3)[nH]c2cc1Br 586928170 YRHCDGRMMPDOPU-UHFFFAOYSA-N 437.359 4.821 0 1 IJAF Cc1ccc(NC(=O)CSCCc2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)cc1 586970136 HDGFQCBMRXRXLK-UHFFFAOYSA-N 431.565 4.617 0 1 IJAF O=C(Nc1ccc(Cc2nc3cc(Cl)cnc3[nH]2)cc1)c1ccc(Br)o1 587007894 PRCCFWDTGKKXSK-UHFFFAOYSA-N 431.677 4.810 0 1 IJAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2ccc3c(c2[nH]1)CCCC3 587108722 QCZVWXPMWJVMOK-GOSISDBHSA-N 449.498 4.986 0 1 IJAF O=c1c(-c2nc3ncccc3[nH]2)cccn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 587110619 CTSZAKXQMPJNOP-UHFFFAOYSA-N 438.331 4.873 0 1 IJAF Cc1cc(C)cc(Nc2c(N)cccc2-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c1 587240444 FKXNSLCSMULXEP-UHFFFAOYSA-N 426.568 4.924 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3cc(F)c(Cl)cc32)[C@@H]1c1ccc(F)cc1 587339471 WAUFLQORPVOWOS-KNQAVFIVSA-N 427.790 4.530 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(CCN(C(=O)OCc3ccccc3)C2)[C@@H]1c1ccc(F)cc1 587344292 MXFDSCQFPXBLGE-ZEQKJWHPSA-N 447.462 4.672 0 1 IJAF O=C1c2ccc(O)cc2OC2(CCN(CCc3ccccc3)CC2)[C@H]1c1ccc(F)cc1 587350571 ZXVXAGJQUYIDHG-VWLOTQADSA-N 431.507 4.968 0 1 IJAF CCOC(=O)C(F)(F)C1=COc2ccccc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587498600 JIAVTFCYWUDROP-DEOSSOPVSA-N 440.442 4.901 0 1 IJAF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1Br 587679215 QEAXEISZBIEZQB-HUTHGQBESA-N 429.127 4.983 0 1 IJAF COC(=O)CC[C@@]1(c2ccc(Cl)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587698788 JIVVGXQTZPRMCU-YUNKPMOVSA-N 440.740 4.973 0 1 IJAF COc1ccccc1C(=O)C[C@@]1(C(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587717296 FMWFJSHPCMJQGZ-PRWKNARSSA-N 442.275 4.864 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(Cc3ccccc3)CC2(F)F)N1 587719168 KPYOWELTIZHKLI-VLIAUNLRSA-N 439.319 4.859 0 1 IJAF COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1ccnc1C 587752768 FTGIXNYVMGYAHK-MCMMXHMISA-N 444.348 4.774 0 1 IJAF COC(=O)c1ccc([C@]2(c3cc[nH]c3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587792525 ONVGOYUVMVTBPN-WHEQGISXSA-N 443.316 4.529 0 1 IJAF Cc1ccc(-c2noc(C[C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)n2)cc1 587797790 UGSOOSPMKNTGJX-ASSNKEHSSA-N 430.321 4.939 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1cc(O)ccc12 587834426 RWWAGNGZSCSAFW-SPSFWMDKSA-N 438.296 4.664 0 1 IJAF CN(C)C12C[C@@H](c3ccccc3)C(CN(C(=O)CN3CCCCC3)C1)[C@H](c1ccccc1)C2 653890257 GNIDNLDAMIFXDP-HFBGJGPYSA-N 445.651 4.593 0 1 IJAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@](C(=O)c2ccccc2)(c2ccc(Cl)cc2)N1 963222607 HCAGIKLBQSLZSM-OZXSUGGESA-N 442.902 4.614 0 1 IJAF CN1CCc2c(Br)cccc2[C@]1(CC(=O)c1ccc(O)cc1)C(F)(F)F 963278892 CWNRMBZAKOSASP-GOSISDBHSA-N 428.248 4.673 0 1 IJAF O=C(N[C@@H]1C[C@@]2(NCCc3ccc(O)cc32)c2sccc21)c1cccc(C(F)(F)F)c1 963342699 SBBNBSRGXIUHKC-KNQAVFIVSA-N 444.478 4.737 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(c1cc(C(F)(F)F)ccc1N)C(F)(F)F 963629350 BAUBXUQLQKHFKF-YPMLDQLKSA-N 434.380 4.645 0 1 IJAF COc1ccc(OC)c(-c2cc([C@H](CC(=O)O)c3nnc(C)o3)cc(C(F)(F)F)c2)c1 1772654429 GABIPAHMLSMDGX-KRWDZBQOSA-N 436.386 4.688 0 1 IJAF CCN(CC)Cc1ccc(-c2ccc3ncc(-c4ccc([S@@](C)=O)cc4)n3n2)cc1F 1857557861 VBAFXABUYFMLMY-WJOKGBTCSA-N 436.556 4.782 0 1 IJAF C=[S@@](O)(=NC(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1)c1ccc(C)cc1 1857595591 MJGAYBCFGLFIMO-NDEPHWFRSA-N 427.473 4.918 0 1 IJAF CC1=C[C@H](CNC(=O)CCC(=O)O)[C@@H](C(C)C)C[C@H]1Cc1nc2ccc(Cl)cc2[nH]1 2356286103 QVGXRFCFGYCBLY-LZLYRXPVSA-N 431.964 4.594 0 1 IJAF CCCCCCC1=NO[C@@H](c2cccc3ccccc23)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4294965 JWCFIPAHJRZMQB-SMIHKQSGSA-N 435.568 4.639 0 1 IJAF O=C(NCc1ccccc1)[C@@H]1CCCN(C(=O)c2ccc(-n3ccc4ccccc43)s2)C1 9637423 PFVXXJDPZATCII-OAQYLSRUSA-N 443.572 4.861 0 1 IJAF CC1=C(C)/C(=C\C=C\c2c(C)c(C)cn2[C@H](C(=O)O)C(C)C)[N+]([C@H](C(=O)O)C(C)C)=C1 14683632 BCNWPJYMKZFDRP-GOTSBHOMSA-O 427.565 4.826 0 1 IJAF biogenic CCCCOc1ccc(S(=O)(=O)N(Cc2cncn2C)[C@H](C)C2CCCCC2)cc1 26270745 ISUJLIOOMHPQBJ-LJQANCHMSA-N 433.618 4.759 0 1 IJAF COC(=O)[C@@H]1CCC[C@H](Nc2[nH]nc3cccc(OCc4cnc(Cl)c(Cl)c4)c23)C1 26725817 WIOVYYFWXBIPQJ-KGLIPLIRSA-N 449.338 4.987 0 1 IJAF CCc1c(CCNCCCCCCNCCc2ccc(OC)cc2)ccc(OC)c1OC 34276416 MAMHAYNEVCMGMX-UHFFFAOYSA-N 442.644 4.800 0 1 IJAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H]4CCC5=C(C(=O)OC5)[C@@]4(C)[C@H](O)C[C@@H]32)C1(C)C 40380771 GRIVEGVPDUNMNE-JNBLGKNQSA-N 444.612 4.811 0 1 IJAF O=C(Nc1cccc(O)c1)c1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1 40949793 LWSHZEDFESCDDR-UHFFFAOYSA-N 431.427 4.766 0 1 IJAF COc1ccc([C@@H]2[C@@H](c3cccs3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 71318387 UBXLUMZFFJRGAV-NHCUHLMSSA-N 425.506 4.654 0 1 IJAF COc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C[C@H]2Cc2ccccc2)cc1 72139744 CDKNJCTWOIKHJC-RCZVLFRGSA-N 428.532 4.541 0 1 IJAF O=C1N[C@]2(C[C@@H]2c2ccc3cccc(OCc4ccccc4)c3n2)C(=O)N1c1ccccc1 73224253 OOHFFHZPNFZBIQ-ZBLYBZFDSA-N 435.483 4.796 0 1 IJAF O=C(NC[C@@H]1CCCO1)[C@@H]1CCCN1c1nc(-c2cc(F)c(Cl)cc2Cl)cs1 82193112 HWEZRUKGEGMVCR-GTNSWQLSSA-N 444.359 4.520 0 1 IJAF COC(=O)c1ccc(S(=O)(=O)N(CCC2CC2)c2sc3ccccc3c2C)cc1 115232334 WNJVFCDTKAKRQE-UHFFFAOYSA-N 429.563 4.992 0 1 IJAF O=C(Nc1cccc2c1O[C@H](C(=O)O)CN2)c1ccc(OCCCCc2ccccc2)cc1 222097539 YJUXNXKALPZZEU-QHCPKHFHSA-N 446.503 4.598 0 1 IJAF C/C1=C\CC/C(C)=C/C[C@@H](C(C)(C)O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)CC/C(C)=C/CC1 238786259 YRMNOGCLIIGQEI-QEVQPYOISA-N 436.633 4.809 0 1 IJAF FC(F)(F)Oc1ccc(Cn2cc(CCCOc3cccc4cccnc34)nn2)cc1 299830620 OKPALOQFIQXMFJ-UHFFFAOYSA-N 428.414 4.785 0 1 IJAF CCCC[C@H]1C(=O)Nc2cc(NC(=O)Nc3ccc(F)cc3)c(N3CCOCC3)cc21 473097998 DXUQSKDHHOTPQX-QGZVFWFLSA-N 426.492 4.532 0 1 IJAF CCc1ccc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c2c1 586976915 CQMCZRQHLRZOIR-ZDUSSCGKSA-N 439.151 4.598 0 1 IJAF O=C(Cc1ccsc1)N1[C@H](c2nc3c(Br)ccnc3[nH]2)C[C@H]2CCCC[C@@H]21 587024931 CREYPLWIABHRDF-KBMXLJTQSA-N 445.386 4.857 0 1 IJAF Oc1nc(NCc2ccccc2)c2nc(-c3cnc4ccc(C(F)(F)F)cc4c3)nc-2[nH]1 587111200 ATWFQZULBPTGGG-UHFFFAOYSA-N 436.397 4.856 0 1 IJAF Nc1cc(C(=O)O)cc(-c2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)c1 587249190 IXWLILVQHXREHY-UHFFFAOYSA-N 440.381 4.781 0 1 IJAF COC(=O)[C@@H]1CC[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21 587352936 PQHMAMWYKVWEAW-BLFHIAQRSA-N 432.447 4.836 0 1 IJAF CCCS(=O)(=O)Nc1ccc(F)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1F 587509127 XGJLXAAZPFYOJM-IBGZPJMESA-N 435.492 4.702 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1nc2ccccn2c1Br 587541975 FEHYUFZUMBTQSZ-JXFKEZNVSA-N 437.249 4.505 0 1 IJAF COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1ccnc1C 587752765 FTGIXNYVMGYAHK-DMZKTXOQSA-N 444.348 4.774 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H]3CC[C@H]2N(C(=O)OC(C)(C)C)C3)N1 587766668 GVRISJIAIXLEHN-NPCQMMLFSA-N 439.369 4.737 0 1 IJAF CCOC(=O)CC[C@]1(c2cccc(C=O)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587800751 YUBSIWFMTQFXAE-RCDICMHDSA-N 448.332 4.522 0 1 IJAF CC(C)c1cc(OC(C)(C)C)n(-c2nc(S)ncc2C(=O)Nc2cccc(F)c2)c1O 587946385 SDTJKKDKNGMRIW-UHFFFAOYSA-N 444.532 4.954 0 1 IJAF CC(=O)c1ccc(NC2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1 653816952 CMPISMYLQWCUNP-UHFFFAOYSA-N 437.547 4.899 0 1 IJAF CC(=O)CSCCSC[C@@]1(C)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962948490 AEJJTMFBJHKZIR-LJQANCHMSA-N 447.588 4.627 0 1 IJAF Cc1cc(=O)oc2cc(NC(=O)CCc3ccc(NC(=O)c4ccccc4)cc3)ccc12 1772624512 AHZKTOSNVCFRHD-UHFFFAOYSA-N 426.472 4.925 0 1 IJAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C[C@@H](OC(C)=O)[C@@H]2[C@@H](O)CC[C@]23C)C1(C)C 1772630863 XOHGNDKDAPMQBW-LNOMCAQDSA-N 434.617 4.890 0 1 IJAF O=C1c2cc(-c3ccnc(N=c4cc[nH]cc4)n3)ccc2CN1Cc1cccc(Cl)c1 1857541775 PSWYMCATBGESGQ-UHFFFAOYSA-N 427.895 4.514 0 1 IJAF CC1(C)OC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@H](O)[C@H]4C[C@@]23CC[C@@]42COC(C)(C)O2)O1 2356429949 LQHBKUYCJYPDKL-RTHFCPMJSA-N 432.601 4.573 0 1 IJAF CCCCn1nnnc1[C@@H](c1cc2ccccc2o1)N1CCN(c2c(C)cccc2C)CC1 95569421 FFWXPUILOSQSAN-RUZDIDTESA-N 444.583 4.748 0 3 IJAF Cc1nc(NC(=O)C(C)(C)C)sc1C(=O)Cn1cc(-c2ccc(C(C)(C)C)cc2)nn1 95604257 SGMGWIPFOWWAQT-UHFFFAOYSA-N 439.585 4.875 0 3 IJAF C[C@H](CCC(=O)O)[C@@H]1CC[C@@]2(C)[C@@H]3C(=O)C[C@@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3C(=O)C[C@]12C 263591903 DFWCSGAJNBBVMR-NSWXVCBUSA-N 446.628 4.891 0 3 IJAF 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448.588 4.970 0 1 IJAF COc1ccc2c(c1)c([C@@H]1CC(c3ccccc3)=NN1C(=O)c1ccc(OC)nc1)cn2C 1857770292 FTWLULSDAXUEPS-DEOSSOPVSA-N 440.503 4.582 0 1 IJAF CC1=C[C@H](CNC(=O)NC(C)C)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 2356320620 WCKBYFAZLOLOFU-NSHGMRRFSA-N 428.552 4.980 0 1 IJAF Cc1c(C(=O)Nc2ccc(F)cc2)oc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc12 3047884 XBFIAXVQEBQLNV-HUUCEWRRSA-N 444.528 4.799 0 3 IJAF COCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(Oc3cccc(Cl)c3)nc21 4238849 DMTGXSOZMQBNQF-UHFFFAOYSA-N 443.290 4.599 0 1 IJAF CC(=O)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c(N(C)C)c1 13740853 ZDTVNXBUVXEOBR-UHFFFAOYSA-N 439.531 4.884 0 1 IJAF CC(=O)N1CC[C@H](C)c2c(C)ccc(CCN3CCN(c4nsc5ccccc45)CC3)c21 28528257 WGKKVLJBBALZSS-IBGZPJMESA-N 448.636 4.830 0 1 IJAF COc1ccc(Cl)c(-c2nnc3sc(Cc4c(C)[nH]c5ccc(OC)cc45)nn23)c1 28712886 PFYHEOIATWAXLU-UHFFFAOYSA-N 439.928 4.904 0 1 IJAF CC[C@H](C(=O)Nc1ccc2cn(Cc3ccc(C(=O)O)cc3OC)nc2c1)c1ccccc1 29469033 DVHALFAMJSURJG-QFIPXVFZSA-N 443.503 4.924 0 1 IJAF O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cccc(N2CCCCC2)c1 45366298 IINMZJCJAROZSI-UHFFFAOYSA-N 428.492 4.891 0 1 IJAF CC[C@H](c1ccc(F)cc1)N1CCCn2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)nnc21 66100844 JMVURCVWINMKHM-OAQYLSRUSA-N 446.530 4.948 0 1 IJAF CC(=O)N1CCc2ccc(OCCCN3CCC(c4ccc(Cl)cc4)CC3)cc2CC1 73160046 KTYTYSRNCBIVNY-UHFFFAOYSA-N 441.015 4.936 0 1 IJAF Cc1cc(NC(=O)c2ccccc2F)ccc1-c1nnc(NCCCN2CCCCC2)o1 84634044 LQLBQZWNCWVUDR-UHFFFAOYSA-N 437.519 4.724 0 1 IJAF CCCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2 95555453 FZSWPUOTMIRFQO-GFHXCNCHSA-N 439.556 4.515 0 1 IJAF C[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O 96178583 WSCJTIAOBWYYJK-CCLHPLFOSA-N 446.547 4.624 0 1 IJAF COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n([C@H]4CC[C@H](N)CC4)c3n2)cc1 101468139 RHLSCLBSPZIGFS-WOVMCDHWSA-N 447.518 4.904 0 1 IJAF Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)cc12 114712952 ISQKDGBSKUJRSX-UHFFFAOYSA-N 437.613 4.916 0 1 IJAF O=C(O)c1ccc(S(=O)(=O)N(CCC(F)(F)F)c2cc3ccccc3s2)c(F)c1 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C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(=O)Nc2ccc(F)c(F)c2)N1 587726639 YPGXJBMNWVTPCW-DGIBIBHMSA-N 427.264 4.645 0 1 IJAF Cc1ccc([C@]2(CCn3ccnc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587753869 KCZRSMRKSAKYCJ-AOMKIAJQSA-N 428.349 4.961 0 1 IJAF COc1cccc2cc([C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)c(=O)oc12 587838866 CUTXQQPEKAQSEV-WSVYEEACSA-N 432.289 4.501 0 1 IJAF COc1ccc(-n2cc(-c3ccc(NC(=N)c4ccccn4)cc3OC(C)C)nn2)cc1 653715023 YGLKAXCDNKXOKI-UHFFFAOYSA-N 428.496 4.563 0 1 IJAF O=C(OCc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1cc(N(O)[C@H]2CCCO2)on1 653785966 ZPBVBAGLRHZELG-VBSWXYJSSA-N 438.524 4.832 0 1 IJAF CN(C)CCCCOc1ccc([C@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)cc1 962708983 LICYYYOTPUSQPJ-NLFFAJNJSA-N 428.617 4.999 0 1 IJAF O=c1cc(-c2ccccc2)ncn1CCCCCN1CCN(c2ccc(Cl)cc2)CC1 1772592503 VIBPMRINJNDJKI-UHFFFAOYSA-N 436.987 4.556 0 1 IJAF CCc1ccc(/C=C2\CCn3c2nc2cc(NCCN(CC)CC)c(F)cc2c3=O)cc1 1911572915 FNWLRJUPKLMJIR-HMMYKYKNSA-N 434.559 4.796 0 1 IJAF 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C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 85551942 NTIXPPFPXLYJCT-QBBVWAHGSA-N 436.677 4.525 0 1 IJAF endogenous,in-man CC(=O)OC[C@@]12CC[C@@H](C)[C@](C)(CCc3ccoc3)[C@H]1CCC=C2COC(=O)CC(=O)O 85669478 XBVDFACAELETOW-BLXGHBLYSA-N 446.540 4.552 0 1 IJAF O=C(c1ccoc1)N1CCCN(c2cc(-c3ccco3)nc3cc(-c4ccccc4)nn23)C1 95568311 JDYJTOFMUYHVII-UHFFFAOYSA-N 439.475 4.559 0 1 IJAF COc1cc2c(cc1OC)[C@@H]1C[C@H](C[C@H]3CCCCN13)OC(=O)/C=C/c1ccc(O)c-2c1 105357252 WCZWUYYJZVBKDZ-MDNQPUTQSA-N 435.520 4.704 0 1 IJAF O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc(Cl)cc4)CC3)nc2c1 116231847 ZZDAZWSQMIAHCM-UHFFFAOYSA-N 444.922 4.975 0 1 IJAF COc1cc(N[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OCCCO)c1 218368026 XIBCXAYZYOPUPS-VWLOTQADSA-N 430.504 4.974 0 1 IJAF Cn1c(-c2cccc3cc(S(=O)(=O)Nc4ccncn4)ccc23)cc2cc(F)ccc21 225105277 IKNHINXYIXKUSX-UHFFFAOYSA-N 432.480 4.728 0 1 IJAF Cc1cc(-c2n[nH]c3cc(NC(=O)NCc4ccc(Cl)cc4Cl)ncc23)ccn1 261097592 FSEPWRHRRAEIJC-UHFFFAOYSA-N 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C[C@H](CC1CCOCC1)[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963416196 NHNWDARXVFDYOS-WSNNEZGNSA-N 446.547 4.814 0 1 IJAF CCCOC(=O)[C@@]1(c2ccccc2)C[C@@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1 1772573982 VFHCSNDHEQBRLY-PXDATVDWSA-N 427.972 4.535 0 1 IJAF Cc1ccc(-c2sc3[nH]cnc(=N[C@@H](Cc4ccccc4)P(=O)(O)O)c3c2C)cc1 1772651117 UAKJGNKSEAKWEJ-GOSISDBHSA-N 439.477 4.555 0 1 IJAF COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-c3cnn(C)c3)o2)cc1OC 1857600640 ZFKPRJZBVPNLEF-UHFFFAOYSA-N 446.385 4.720 0 1 IJAF COc1ccc(CN2C[C@@H](c3ccc(O)cc3)c3cnc(-c4c(C)noc4C)nc32)cc1 1857615816 JRCBDRCRKONLMK-QFIPXVFZSA-N 428.492 4.615 0 1 IJAF CC1(C)OC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H](O)[C@H]4C[C@@]23CC[C@@]42COC(C)(C)O2)O1 2356429946 LQHBKUYCJYPDKL-OUSSGYDISA-N 432.601 4.573 0 1 IJAF CC[C@@H]1Cc2cc(O)ccc2-c2c(OC)cc3c(c21)C[C@@H](O)[C@@H](c1ccc(O)c(OC)c1)O3 2356600808 ZOKGSPTXCVIQHH-VPNOFVFMSA-N 448.515 4.869 0 1 IJAF CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C 2356616551 XPENJPIHMUNSFA-VNWLCOQWSA-N 436.677 4.525 0 1 IJAF CCc1nc(C)c(CN2CCC[C@H](C(=O)Nc3ccc(-c4cccc(OC)c4)cc3)C2)[nH]1 11935403 MQWTZHIUDRPNSZ-NRFANRHFSA-N 432.568 4.807 0 3 IJAF COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCC2=CCCCC2)[C@H]1c1cccs1 9432501 MAQMDHPLLYZZJD-XZOQPEGZSA-N 438.593 4.682 0 1 IJAF Cc1cn(CCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O 13491294 USPUJYKLLCVTLC-UHFFFAOYSA-N 440.543 4.634 0 1 IJAF COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3ccc(F)cc23)CC1 13740845 BNEJDVPNHDRBGW-UHFFFAOYSA-N 426.488 4.827 0 1 IJAF N[C@H](COc1cncc(/C=C/c2ccnc(NC3CC3)c2)c1)Cc1c[nH]c2ccccc12 14957783 ORACGVPOSSYZRZ-LYSGITKLSA-N 425.536 4.651 0 1 IJAF CC(=O)Nc1nc2c(Oc3cc(N4CCC(C(F)(F)F)CC4)ncn3)cccc2s1 14974152 DIEWRDPAJIXNPT-UHFFFAOYSA-N 437.447 4.616 0 1 IJAF COc1ccc(-c2cc(=O)n(Cc3ccc(F)c(F)c3)nc2-c2ccc(OC)cc2)cc1 26468282 SRZYHDXKYGVKNZ-UHFFFAOYSA-N 434.442 4.921 0 1 IJAF 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COc1ccc([C@]2(C(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1Cl 587327329 PFOKYODNKOLJDT-REWPJTCUSA-N 442.826 4.532 0 1 IJAF CCc1cc2c(cc1O)OC=C(c1nc(C)cs1)[C@]21CC(=O)c2cc(C)cc(N)c2O1 587413850 PZAZNQBVCKKASE-DEOSSOPVSA-N 434.517 4.904 0 1 IJAF CN(C)c1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Br 587543028 ZZYSZGQKHPXGTF-SIKLNZKXSA-N 440.293 4.924 0 1 IJAF Cc1c([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc2n1CC(=O)O 587575938 GYSBLIRFZXBUIB-JYFHCDHNSA-N 443.455 4.617 0 1 IJAF CCS(=O)(=O)c1c(Cl)cccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587606409 HWCKQZYINBWTHL-NQIIRXRSSA-N 444.892 4.542 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2n[nH]c3cc(Br)ccc23)N1 587688481 XMWCNJVYQQGJSS-ZKANADHPSA-N 439.126 4.851 0 1 IJAF CCOC(=O)C(F)(F)[C@@H]1CCC[C@@]2(C1)N[C@H](C)Cc1cc(Br)c(F)cc12 587707719 WRZUTVNAZZCHHT-BVRBVLIYSA-N 434.296 4.706 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(c2cc(F)cc(F)c2)N1 587733239 QAPZYNVHFGWRGJ-DGIBIBHMSA-N 428.248 4.509 0 1 IJAF CC(C)NC(=O)Nc1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587756970 SZIRTRLAIXSAJR-ZSEKCTLFSA-N 434.353 4.916 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H]3CCN(C(=O)OC(C)(C)C)[C@@H]3C2)N1 587766181 FTXAJMWKZKHLPZ-LJVSWFSJSA-N 439.369 4.737 0 1 IJAF CC(C)N1C=C(C(=O)O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587766797 HJXRVKQVWBKTOX-MCMMXHMISA-N 445.332 4.563 0 1 IJAF COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1CN1CCCC1 587766958 PIWMOYWDGZYJOU-RCDICMHDSA-N 433.365 4.816 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](C(=O)c2ccccc2)c2ncc[nH]2)N1 587795960 YYTSJBLXIHBMMA-QQGDVQBRSA-N 428.305 4.553 0 1 IJAF COC(=O)c1ccc2c(c1)CCCC[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587808164 NJNCLLISNZNDNP-WHEQGISXSA-N 432.333 4.879 0 1 IJAF CCCc1noc(-c2cccnc2-n2nc(-c3ccccc3C(F)(F)F)cc2OC)n1 587862583 CYWPUAWKINPIHX-UHFFFAOYSA-N 429.402 4.964 0 1 IJAF COc1ccc([C@@H](O)[C@H](C)c2nc3cc(Br)c(Br)cc3[nH]2)cc1 587938400 WHVGVCLVGJANCH-FVMDXXJSSA-N 440.135 4.934 0 1 IJAF CN(CC[C@@]1(C)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21)C(=O)OC(C)(C)C 962643250 PWQPIBGYBKRPSQ-KCWPFWIISA-N 435.612 4.906 0 1 IJAF C[Si](C)(C)c1ccc([C@@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963180545 QBFXXTBINKBIHP-YJBOKZPZSA-N 427.926 4.592 0 1 IJAF COc1ccc2c3ccnc(C)c3n(Cc3cn(C/C=C/c4cccc(F)c4)nn3)c2c1 1857586016 FAZWJYYFWADFMR-GQCTYLIASA-N 427.483 4.999 0 1 IJAF CCN(CC)Cc1ccc(-c2ccc3ncc(-c4ccc([S@](C)=O)cc4)n3n2)c(F)c1 1857595140 XJJWFSFIXIEHNS-HKBQPEDESA-N 436.556 4.782 0 1 IJAF CC(=O)O[C@@H]1C[C@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@]2(C)CCC[C@@](C)(C3CCCC3)[C@H]12 2356363560 NCUGTTUYUCWMHH-PKGBBSBCSA-N 432.601 4.955 0 1 IJAF CC(C)=CCCC(C)=CCc1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C 2356412843 DJJIOAVFYUVXOF-NVQXNPDNSA-N 437.628 4.897 0 1 IJAF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@]2(O)C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(C)C3=CC[C@@]12C 2356587687 UINOLJHENPVVMP-AIGIHUCGSA-N 444.656 4.531 0 1 IJAF Cc1ccccc1Nc1cc2[nH]c(=O)n(CC3CCCCC3)c2cc1N1CCN(C)CC1 3942725 QQYBXGCMNFIXND-UHFFFAOYSA-N 433.600 4.714 0 1 IJAF C[C@@H](NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccsc1)c1ccc(F)cc1 4045050 RWMIKVKKGGELHD-XFEVJDRUSA-N 437.540 4.922 0 1 IJAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)Oc4c(c(O)cc5c4COC5=O)C[C@@H]32)C1(C)C 4393205 BOVRDZLKBBUXQQ-BOWIAGTOSA-N 428.525 4.540 0 1 IJAF CC(C)C(=O)NC[C@H]1CCC2(CCN(Cc3ccc(-c4cccc(Cl)c4)o3)CC2)O1 11996454 KWGNJDALCHJIRV-HXUWFJFHSA-N 430.976 4.886 0 1 IJAF C[C@@H](C/C=C/c1ccccc1)C[C@H](C)CCCCC[C@@H](C(=O)O)[C@@](O)(CC(=O)O)C(=O)O 13368366 DSEOFKAKDCUIFI-GQDDAKDXSA-N 448.556 4.694 0 1 IJAF O=c1cc(-c2cccs2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12 13454414 IYZKNKNHPCKKSN-UHFFFAOYSA-N 427.566 4.917 0 1 IJAF CN(C)C(=O)[C@H]1CCCN(CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1 13729578 XKSUMSCWGDNBTA-IBGZPJMESA-N 435.395 4.900 0 1 IJAF Cc1ncoc1C(=O)N1CCC[C@@H](c2nc(-c3cccnc3)ncc2-c2ccccc2F)C1 14950505 YGRDVOZGBISVJO-GOSISDBHSA-N 443.482 4.661 0 1 IJAF COC(=O)CC/C=C\CC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/C[C@@](C)(O)/C=C/C1=CCCCC1 26670564 HANJUJYWZNWOHU-XUDZKQIYSA-N 430.585 4.596 0 1 IJAF Cc1cccc(NC(=O)c2ccc(Cc3ccccc3)o2)c1N1CCC2(CC1)OCCO2 62241971 GWNXTVDEGCQLHU-UHFFFAOYSA-N 432.520 4.774 0 1 IJAF Cc1cc(/C=C2\C(=O)Nc3ccc(F)cc32)c2ccccc(OCCCN3CCOCC3)c1-2 64541056 NQGAFRZACOXEPU-KQWNVCNZSA-N 446.522 4.833 0 1 IJAF O=C(O)C1CN(Cc2ccc(-c3nc4cnc(Cc5ccccc5)cc4s3)c(F)c2)C1 66076914 SZUKHKIGVWYCCX-UHFFFAOYSA-N 433.508 4.605 0 1 IJAF Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)NC(C)(C)C)c4)CC3)cccc2n1 66262492 LSVBOYKPMJAFOW-UHFFFAOYSA-N 445.611 4.828 0 1 IJAF CC(=O)NCCNc1ncc(-c2nc(C)c(C)o2)c(-c2ccc(-c3ccccc3)cc2)n1 82176935 MTSGHASILNPEKJ-UHFFFAOYSA-N 427.508 4.630 0 1 IJAF OC[C@@H]1[C@@H](c2ccc(/C=C/c3ccccc3)cc2)[C@H]2CN(Cc3cccnc3)CCCCN12 95877020 ORVIWTYNJHNTDZ-IUHKWCMYSA-N 439.603 4.677 0 1 IJAF Cc1ccc(C2=N[C@H](NC(=O)OCc3ccccc3)c3nnc(C)n3-c3ccccc32)cc1 96284864 BEKOPBVWVAVPLZ-XMMPIXPASA-N 437.503 4.660 0 1 IJAF COc1ccc(-c2ccc(F)c3c2CN(C(=O)OCc2ccccc2)CC3)cc1CC(=O)O 144120411 OTPCIPAHSIGIIC-UHFFFAOYSA-N 449.478 4.823 0 1 IJAF COc1cc(O)ccc1-c1ccc2c(-c3nc4c(SCCO)cccc4[nH]3)n[nH]c2c1 167389406 TUHRSPDOKFFKGG-UHFFFAOYSA-N 432.505 4.572 0 1 IJAF O=S(=O)(c1ccccc1-c1ccc(-c2cnc3[nH]ccc3n2)c(F)c1)N1CCCCC1 224841769 QXHWGIGSZUSWBA-UHFFFAOYSA-N 436.512 4.606 0 1 IJAF COc1ccc(-c2nc(CN3CCC[C@H](C(=O)N[C@@H]4CCCC[C@H]4C)C3)c(C)o2)cc1 252002640 NFDMRELHQZSKRA-PIPMEXSNSA-N 425.573 4.566 0 1 IJAF Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC[C@@H]1C(=O)O[C@@H]2C[C@]3(C)CCC[C@]4(CO4)[C@H]3C[C@H]21 504506671 FLCVPFHJPVPDPQ-KINQAHDOSA-N 448.607 4.970 0 1 IJAF biogenic FC1(F)Oc2cc3nc(/C=C\c4cc(Br)c5c(c4)OCCO5)[nH]c3cc2O1 587000061 FDNOLLKIWHPCOF-UPHRSURJSA-N 437.196 4.589 0 1 IJAF Cc1c(Br)ccc2nc(CCn3ncc4cc(Br)ccc43)[nH]c12 587002275 JJDUACIRTTWQLY-UHFFFAOYSA-N 434.135 4.989 0 1 IJAF O=C(Nc1nc(Cc2nc3ccc(Br)c(F)c3[nH]2)cs1)c1cccs1 587019908 SGPFLQZBTVMRSP-UHFFFAOYSA-N 437.319 4.826 0 1 IJAF N[C@@]1(c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)C[C@@H]1c1ccccc1F 587155691 KGYVMHPGRAFJHV-ABKXIKBNSA-N 430.199 4.705 0 1 IJAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(F)c(F)c(F)c(F)c3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587239582 LUZZRMDVYKYYRI-RIISUQFQSA-N 443.441 4.674 0 1 IJAF O=C(c1ccc(Cl)cc1C(F)(F)F)c1c(CO)oc2cc(Br)cnc12 587276946 VECHMZPLELRCLV-UHFFFAOYSA-N 434.595 4.986 0 1 IJAF CC(C)(C)OC(=O)N1CCC12CC1(C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336916 KZYUVYOQMVKGTL-NWSMCOELSA-N 439.483 4.802 0 1 IJAF Cc1[nH]c2ccccc2c1[C@@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587344888 HPJAYHBGZFEJTO-RCZVLFRGSA-N 431.419 4.660 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1c(-c4cc(C)c(C)cc4C)nc4ncccn14)[C@@H](C2)C3=O 587434908 BSDWIJUQXIDYJS-UQBPGWFLSA-N 425.488 4.819 0 1 IJAF COc1cc2c3c(c1)O[C@](C)(c1ccc(O[C@@H](C(=O)O)c4ccccc4)cc1)[C@@H](C2)C3=O 587440854 QZXYBJCDNMTJTA-HQCZVFHSSA-N 430.456 4.563 0 1 IJAF CCCc1c(O)ccc2c1O[C@](c1ccc(C)cc1)(c1ccc(CC(=O)O)n1C)CC2=O 587470795 LZBJUWCMTVHDRX-AREMUKBSSA-N 433.504 4.528 0 1 IJAF C[C@]1(c2ccc(O)c(I)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587508462 WACQLSNPIQZXGT-HXUWFJFHSA-N 434.273 4.756 0 1 IJAF CCOC(=O)C(=O)C[C@]1(c2c(C)cc(C)cc2C)CC(=O)c2ccc3c(c2O1)CCCC3 587520425 AYBOUPIYPUZQRV-MHZLTWQESA-N 434.532 4.874 0 1 IJAF Cc1cc(Br)cnc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587547101 PEZIXTNEENNEDS-UWJYYQICSA-N 426.266 4.735 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cnn(Cc2ccccc2Cl)c1 587548790 QOZHYJVPNIWFHP-QPPBQGQZSA-N 432.863 4.993 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCCc1c2cnn1-c1ccc(F)cc1 587574414 ZQMKIFWFJKIEPY-JYFHCDHNSA-N 442.446 4.910 0 1 IJAF CCOC(=O)[C@H](CC)[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587593932 GCHWZVPSLHHOQR-WSNOQYBDSA-N 432.472 4.839 0 1 IJAF CC(C)Oc1cccc([C@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587595841 OVZZRDNTHJHQRP-OZXSUGGESA-N 448.471 4.901 0 1 IJAF CCS(=O)(=O)c1ccc(Cl)cc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610836 YEXXPLIPPABQIA-KNQAVFIVSA-N 444.892 4.542 0 1 IJAF CSc1nc(Cl)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(Cl)n1 587613823 PGZHDKSILGFKIS-MLGOLLRUSA-N 435.288 4.914 0 1 IJAF COc1c(Br)cccc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587677350 KOIYNORGTGAPFH-JDNHERCYSA-N 429.127 4.983 0 1 IJAF CCOC(=O)C[C@]1(c2cccc(Cl)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587696228 DPWSMWOYNYQGLL-MPBGBICISA-N 440.740 4.973 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(-c3ccc(F)cc3Cl)nn2)N1 587728995 GGRQGQXMMWGWSZ-YYSFKGJASA-N 439.691 4.585 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCN(C(=O)OC(C)(C)C)CC2)N1 587772258 ZDWUSKZJARBADX-RBZFPXEDSA-N 427.358 4.739 0 1 IJAF CN(C)S(=O)(=O)c1cccc2nc(/C=C\c3ccc(OCc4ccccc4)cc3)[nH]c12 587783946 JPNPJCSZJDFZHL-SSZFMOIBSA-N 433.533 4.563 0 1 IJAF COC(=O)CCC[C@@]1(c2cccs2)N[C@H](C)Cc2cc(Br)c(F)cc21 587848912 PUHJLUOXAGFXLB-CWTRNNRKSA-N 426.351 4.771 0 1 IJAF COc1ccc(-c2ccc(-c3nc4ccnc(Br)c4[nH]3)c(O)c2)cc1OC 587926616 JUNMWVBSMOBKJA-UHFFFAOYSA-N 426.270 4.777 0 1 IJAF O=C(c1ccccc1)c1ccc([C@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962675532 XCROHUFVLKOMQI-CUBQBAPOSA-N 436.511 4.654 0 1 IJAF CSc1ccccc1[C@]1(c2ccc(CN3CCCCC3)cc2)c2c(cnn2C)CCN1C 963954797 LOHIHQBOWCFYLB-HHHXNRCGSA-N 446.664 4.908 0 1 IJAF CCNC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OCc4ccccc4)c3)C2)cc1 1772625118 VQXJHSHGUFHQPV-CJFMBICVSA-N 445.563 4.558 0 1 IJAF COc1cc(C)c(Cc2c(O)cc(C)c3c2Oc2c(C)cc(O)c(C)c2OC3=O)c(O)c1 2356414409 VFKCORLMSMHXLI-UHFFFAOYSA-N 436.460 4.961 0 1 IJAF C[C@H](CO)CCC(=O)[C@@H](C)[C@@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356519527 GDKGOXUWEBGZBY-IVICSXCKSA-N 430.629 4.719 0 1 IJAF Nc1nc2ccc(C(=O)c3c(F)cccc3F)cn2c1C(=O)c1c(Cl)cccc1Cl 14945534 ARBBEKDOCAENFF-UHFFFAOYSA-N 446.240 4.964 0 1 IJAF O=C(Nc1ccc(Cl)cc1)N1C[C@@H]2C[C@H](C1)Cn1c2c(-c2cccs2)ccc1=O 25434759 JPCALPIDUMAEEL-CABCVRRESA-N 425.941 4.881 0 1 IJAF biogenic N[C@@H](COCc1cccc(I)c1)C(c1ccccc1)c1ccccc1 29551667 HDRZMSGUAKJYEE-NRFANRHFSA-N 443.328 4.967 0 1 IJAF CN(C)[C@H]1CCN(c2ccc(-c3coc4cc(Oc5ccc(F)cc5)ccc4c3=O)cn2)C1 36351557 WSQVGZGGLQLIDC-IBGZPJMESA-N 445.494 4.927 0 1 IJAF O=C(Nc1c(O)cccc1-c1nc2c(C(=O)O)cccc2o1)c1ccc(F)c(F)c1F 40848052 MCELMJIXQHACIX-UHFFFAOYSA-N 428.322 4.568 0 1 IJAF COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(CC(=O)C(C)(C)C)ns2)cc1 82052491 FMYAHIXQHFAXCQ-UHFFFAOYSA-N 439.581 4.920 0 1 IJAF COCCNC(=O)[C@H](CC(C)C)Nc1nc(-c2cc(F)c(Cl)cc2Cl)cs1 82192681 WVAAATDBMKEYRM-HNNXBMFYSA-N 434.364 4.845 0 1 IJAF O=C1C([C@@H](c2ccccc2)N2CCOCC2)=C(O)[C@@H](c2ccccc2)N1c1ccccc1 102979445 PNYYAMINXCXVFC-JWQCQUIFSA-N 426.516 4.660 0 1 IJAF CCOc1ccc(O)c([C@@H](CC(=O)N2C[C@H](C)C[C@@H](C)C2)c2ccc3c(c2)OCO3)c1 169296191 WOYXKUQXIVXQOJ-HLIPFELVSA-N 425.525 4.546 0 1 IJAF O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1nnc(C2CC2)o1 206197559 IJTWMTMEHFHYAG-UHFFFAOYSA-N 445.397 4.547 0 1 IJAF Cc1ncc(-c2ccc(=O)n(C(F)F)c2)c(OC[C@H]2C[C@@H]2c2ccc3ccccc3n2)n1 209431322 ZNGDBIHQDVSGFP-MSOLQXFVSA-N 434.446 4.740 0 1 IJAF Sc1nc(S)c2nc(-c3cc(-c4ccco4)n(-c4cccc(Cl)c4)n3)[nH]c2n1 587068747 XWOIYRXRQPWLGA-UHFFFAOYSA-N 426.914 4.696 0 1 IJAF Nc1c(F)c(F)cc(-c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)c1F 587137275 WXQLLQYVMHIOAX-UHFFFAOYSA-N 426.114 4.891 0 1 IJAF Cc1cc(-c2nc3nc(Br)c[nH]c-3n2)ccc1-c1ccc(C(=O)O)c(F)c1 587144373 JOBVSYSVKAMXOJ-UHFFFAOYSA-N 427.233 4.547 0 1 IJAF FC1(F)Oc2cc3nc(-c4cc(I)ccc4Cl)[nH]c3cc2O1 587182300 DLELBITZDPXJJH-UHFFFAOYSA-N 434.567 4.809 0 1 IJAF O=C1Oc2ccc(O)cc2C(=O)[C@@H]1[C@H](Cc1cc2c3c(cccc3n1)CC2)c1ccccc1 587215840 OCKDUBAQWWGMLZ-RLWLMLJZSA-N 435.479 4.783 0 1 IJAF O=C(NCCc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1)OCc1ccccc1 587228187 KLDOWXPNKYJFCC-UHFFFAOYSA-N 442.235 4.813 0 1 IJAF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3cc(Br)ncc3[nH]2)c(O)c1 587240215 HDGNHIAAWNPKKE-UHFFFAOYSA-N 437.297 4.583 0 1 IJAF CC(C)(C)OC(=O)N1CC2(CC[C@@]23Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)C1 587341284 VUTOALXWILNHAE-CPJSRVTESA-N 439.483 4.660 0 1 IJAF CCOc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OC(=O)c1ccc(OC)cc1 587399371 JMPPIBUMDNFKPA-QHCPKHFHSA-N 447.487 4.910 0 1 IJAF COc1cc2c3c(c1)OC1(CCC4(CCCN(C(=O)OC(C)(C)C)C4)CC1)[C@@H](C2)C3=O 587442252 HZVOLRCTODKSPY-UTTDKNERSA-N 427.541 4.773 0 1 IJAF COc1ccc(COc2ccc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2OC)cc1 587445488 ZLZXYLSYNOYGSZ-FQRUVTKNSA-N 432.472 4.780 0 1 IJAF CC1CCN(C(=O)COc2ccccc2[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587515142 QLAIZWWTQDQHAY-VWLOTQADSA-N 433.548 4.909 0 1 IJAF CCOC(=O)[C@]1(c2c(C)nn(-c3ccccc3)c2C)CC(=O)c2ccc3c(c2O1)CCCC3 587516921 XIFYANUFYIQZDV-HHHXNRCGSA-N 444.531 4.792 0 1 IJAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1Br 587542106 WTFMYTXJFUJNQE-WIYYLYMNSA-N 427.250 4.866 0 1 IJAF Cc1ccc(OCC(=O)O)c2c1[C@H](C)C[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587596245 QBDFPWRKGMRMQC-ANSMVEEYSA-N 446.455 4.528 0 1 IJAF Cc1c(C(=O)O)oc2c1[C@@]1(CC(C)(C)C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587605633 ADARWCPILJQDRN-KBMIEXCESA-N 434.444 4.821 0 1 IJAF CCOC(=O)c1oc2c(c1C)[C@@]1(CCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587617101 OYCQNKFMHLQRQC-CJFMBICVSA-N 434.444 4.664 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCNc3cccc(Br)c32)N1 587682757 NGJPKBRCOVVDRQ-XTZNXHDOSA-N 440.154 4.944 0 1 IJAF COC(=O)c1cc(Cl)ccc1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587693140 DDQKABHZYYUJTO-DGIBIBHMSA-N 426.713 4.826 0 1 IJAF CCn1cc(-c2ccnc(-n3nc(-c4ccccc4C(F)(F)F)cc3OC)n2)c(C)n1 587862585 DDPLMVHVQVNLNF-UHFFFAOYSA-N 428.418 4.549 0 1 IJAF COc1ccc2c(c1OC)[C@](C)(C=C1COC1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962669654 ALEJXISLVGTXFK-QHCPKHFHSA-N 447.453 4.593 0 1 IJAF O=C(O)CCc1ccc(C[C@@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1 962955152 KBRQGCCSHZOLTP-FQEVSTJZSA-N 433.470 4.658 0 1 IJAF CN1C(=O)C[C@H]2CN[C@H](c3c(C(F)(F)F)ccc(Br)c3F)c3cccc1c32 963034291 YKUJRRZAOCHYKG-YYSFKGJASA-N 443.238 4.750 0 1 IJAF CCC[C@@]1(CCCCCC(=O)O)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963170157 HQBPTPJEUHUZRF-LIRRHRJNSA-N 435.870 4.988 0 1 IJAF COCOc1cccc([C@@]2(c3ccccc3OCOC)NCCc3cc(Cl)ccc32)c1 963392045 XMWPNJZRJCCKCZ-RUZDIDTESA-N 439.939 4.743 0 1 IJAF CC(=O)N[C@@H](C)c1ccc(CN2Cc3ccc(OC[C@H]4CC4(F)F)cc3[C@H](F)C2)cc1 1772580179 JZTMSRGHFKRTFO-UYGSHGSRSA-N 432.486 4.944 0 1 IJAF CC(C)Cc1cc(CNS(=O)(=O)Cc2cccc3ccccc23)nn1-c1ccccc1 1772602005 SGLIMXBPAMSWIP-UHFFFAOYSA-N 433.577 4.844 0 1 IJAF NCCOc1cc(Cl)c2nc(N3CCc4c([nH]c5ccc(Cl)cc45)C3)sc2c1 1857614136 TVNHFIFHIZNSCF-UHFFFAOYSA-N 433.364 4.985 0 1 IJAF CC(=O)N1CCC(NC[C@@H]2C=C(C)[C@H](Cc3nc4ccccc4n3C)C[C@@H]2C(C)C)CC1 2356286717 NDBZHCADXLEAKZ-WPFOTENUSA-N 436.644 4.571 0 1 IJAF CCCC[C@H](C=CC=C(C)[C@@H]1OC(=O)[C@H](C=C(C)C=C[C@H](O)[C@@H](C)C(C)=O)[C@H]1C)CO 2356491338 ILWNCKYWOXQWIB-VJUMFLBISA-N 432.601 4.554 0 1 IJAF CC(C)[C@@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12CO 2356578834 IGCWUTPKIZYENF-WHNRONARSA-N 448.688 4.549 0 1 IJAF Cc1ccc2c(=O)n3c(nc2c1)[C@@H](Cc1ccccc1)NC(=O)c1cc2ccccc2cc1-3 61921359 QNMNSRRDLANKIX-XMMPIXPASA-N 431.495 4.875 0 3 IJAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4055413 OPPUTETXJACVDD-VCHRRKICSA-N 440.971 4.975 0 1 IJAF COc1ccc(-c2nc(CN3CCC[C@@H](C(=O)NCCc4ccc(C)cc4)C3)c(C)o2)cc1 9731874 SOASMWMIJSLSCO-HSZRJFAPSA-N 447.579 4.538 0 1 IJAF CCOc1ccc2c(c1)C(c1ccc(OC)cc1)=C(C(=O)O)[C@@H](c1ccc3c(c1)OCO3)O2 13473378 KMZQBJHEQFQYGF-RUZDIDTESA-N 446.455 4.843 0 1 IJAF COc1cccc(OC)c1OCCNC[C@H]1Oc2ccccc2O[C@@H]1c1ccc(C)cc1 13756313 UNHGFWKSHHCRHF-JWQCQUIFSA-N 435.520 4.562 0 1 IJAF O[C@@H](CN1CCN2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1)c1ccc(F)cc1 29056429 FESQDZTUIIZPPV-QKDODKLFSA-N 430.567 4.840 0 1 IJAF in-vivo C[C@H]1CCC([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC(=O)[C@]5(O)C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)=NC1 33830875 OXSDZAAZDQVKSD-OZZCYSRFSA-N 429.645 4.807 0 1 IJAF Cc1cc(I)ccc1Nc1cc(F)ccc1C(=O)NOCC1CC1 33965559 ZQRHTXJWJRVYGA-UHFFFAOYSA-N 440.256 4.554 0 1 IJAF O=C(/C=C/c1ccc(F)cc1)Nc1ccc(-c2nc3ccc(-n4cccn4)cc3n2O)cc1 45284894 XYPKFUFRMDKWJA-YIXHJXPBSA-N 439.450 4.917 0 1 IJAF O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1)Nc1cc(C(F)(F)F)ccc1F 45506190 WNZBMWJEOYZHRU-UHFFFAOYSA-N 447.348 4.845 0 1 IJAF C[C@](O)(c1ccc(S(=O)(=O)c2ccc(Br)cc2Cl)cc1)C(F)(F)F 64548713 XLJKLGDOKVSGFH-AWEZNQCLSA-N 443.668 4.705 0 1 IJAF N[C@H](CCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1)C(=O)O 82156934 MLIPKGLXHUBXKK-LJQANCHMSA-N 447.535 4.922 0 1 IJAF CN1CCC[C@@H]1CCn1c(-c2ccccc2)nc2c(NCc3cccc(F)c3)ncnc21 82181424 OFRFKSDPJZOYCR-OAQYLSRUSA-N 430.531 4.729 0 1 IJAF Cc1ccc(-c2nn(CCCN3CCN(c4cccc(Cl)c4)CC3)c(=S)[nH]2)cc1 96934118 DNUZMIBPSHLVFH-UHFFFAOYSA-N 428.005 4.782 0 1 IJAF CN(CCCC(c1ccccc1)c1ccccc1)[C@H](CCN)C(=O)NCc1ccccc1 169349895 ACUKXRUOCHOLBD-HHHXNRCGSA-N 429.608 4.564 0 1 IJAF COc1ccccc1[C@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695905 PAHNLOXMQJPRCI-ZEQRLZLVSA-N 431.488 4.844 0 1 IJAF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4c(C)cnc(Cl)c4[nH]3)c2)cc1 586931536 XISKYGKXGDUXIT-UHFFFAOYSA-N 426.929 4.720 0 1 IJAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cnc3ccccc3c2[nH]1 586934471 AAIMNYBDDILLAJ-GOSISDBHSA-N 440.594 4.501 0 1 IJAF CCC[C@@H](NC(=O)c1cc2ccccc2s1)c1nc2ccc(S(=O)(=O)CC)cc2[nH]1 587034223 DRMNKBYOWXVMBD-QGZVFWFLSA-N 441.578 4.842 0 1 IJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(-c3cc(F)cc(F)c3O)[nH]c2c1 587134059 KBZGVDUITMGXGM-UHFFFAOYSA-N 435.839 4.668 0 1 IJAF COC(=O)c1ccc2nc(-c3cc(C)ccc3N(C)C(=O)OC(C)(C)C)[nH]c2c1OC 587195880 MNVASDWORRKCRF-UHFFFAOYSA-N 425.485 4.705 0 1 IJAF Nc1ccc([C@]2(c3ccncc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587336037 NCAMFRLHJLBGAI-AOYPEHQESA-N 426.447 4.811 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1c[nH]c3cccc(I)c13)O2 587386579 JYOJATFIXGVEJB-LJQANCHMSA-N 432.261 4.544 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1cc(OC)c(OC(C)C)cc1Br)[C@@H](C2)C3=O 587413395 NYLUDXLJAYGTKH-LHSJRXKWSA-N 433.298 4.742 0 1 IJAF COc1cccc(-c2nc3ccc(C)cn3c2[C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587436690 UFVJVKJYBOXZOJ-BCHFMIIMSA-N 426.472 4.816 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccn2cc(Br)nc12 587543725 IUZLKEWTHMVELT-FXAWDEMLSA-N 437.249 4.505 0 1 IJAF CS(=O)(=O)c1ccc2[nH]c(-c3ccc(F)cc3)c(C(=O)C(F)(F)C(F)(F)F)c2c1 587649970 NWFZNNXCYSZHAC-UHFFFAOYSA-N 435.345 4.758 0 1 IJAF CCOC(=O)[C@@]1(c2cccc(Cl)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587695558 BPUNUIACMLABKA-WLRWDXFRSA-N 426.713 4.583 0 1 IJAF Cc1nc([C@@]2(C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccn12 587709268 JVSNQHMCEAMJDG-MGNBDDOMSA-N 442.254 4.884 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2F)(C2CCN(C)CC2)N1 587725572 FAQINJOBSBOCTJ-PEBXRYMYSA-N 435.356 4.847 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@H]2CCCN2C(=O)OC(C)(C)C)N1 587761114 OMBCTEATYSZCTK-URFZZILJSA-N 427.358 4.737 0 1 IJAF CCOC(=O)CC[C@]1(c2cccs2)N[C@H](C)Cc2ccc(F)c(Br)c21 587850332 YODIDVBELJBAGA-CWTRNNRKSA-N 426.351 4.771 0 1 IJAF COCCCN1CCc2ccc(OC)cc2[C@]1(c1ccccc1)c1cccc(CC(=O)O)c1 961321430 JOPLEUCWTAOCOW-NDEPHWFRSA-N 445.559 4.509 0 1 IJAF CCOC(=O)CCC[C@@]1(c2ccccc2CN2CC=CC2)NCCc2ccc(F)c(C)c21 962369791 AZRXWOAWLKURKZ-MHZLTWQESA-N 436.571 4.629 0 1 IJAF COc1ccc2c(c1OC)[C@H](c1c(C)cccc1I)N(C)[C@@H](C)C2 962630844 SXFAYBDNXHZEGK-DJJJIMSYSA-N 437.321 4.583 0 1 IJAF C[C@@]1(c2ccn(S(=O)(=O)c3ccccc3)c2)NCCc2cccc(-c3ccccc3)c21 962659322 FTQUXGYLGGGQJL-SANMLTNESA-N 428.557 4.801 0 1 IJAF CCOc1cc([C@@H]2N[C@@H](CC)Cc3c2[nH]c2ccccc32)c(Cl)cc1OCC(=O)O 962944286 HMQPGOFPJKKJBC-NPMABZOXSA-N 428.916 4.697 0 1 IJAF Cc1cccc([C@]2(CCc3ccc(F)cc3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1C 963487761 CYBMWAYHMAZGMJ-HOFKKMOUSA-N 433.523 4.932 0 1 IJAF Cc1cccc2c1[C@H](COCc1ccccc1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963852271 CBBRBYXDAOZLFA-RTWAWAEBSA-N 425.525 4.889 0 1 IJAF CCCCOc1c(O)cc(Br)c2c1CN1CCc3cc(OC)c(O)cc3[C@@H]1C2 1772588473 WDEYIXBZAKPKCG-SFHVURJKSA-N 448.357 4.703 0 1 IJAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@](C)(CO)O2 2356429186 NELZMZLNTYWIPD-HCLYDNJPSA-N 430.629 4.829 0 1 IJAF CCOC(=O)CC(=O)Nc1ncnc2c1[C@H](c1ccccc1)c1c(ccc3ccccc13)O2 36379121 FWBDHQIVHNXWEU-JOCHJYFZSA-N 439.471 4.807 0 3 IJAF COc1ccc(-c2nc3cc(Cl)ccc3o2)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O 26976109 ODLYTXCQOSYCRT-UHFFFAOYSA-N 448.818 4.656 0 1 IJAF Cn1ccc2cc(C(=O)N3CCn4c(cnc4-c4ccc(F)cc4F)C3)c(Cl)cc21 28708596 MYMDNYITJKUCNV-UHFFFAOYSA-N 426.854 4.629 0 1 IJAF CN1[C@H]2CC[C@@H]1Cc1c2c2ccc(-n3ccc(OCc4ccccc4)cc3=O)cc2n1C 68249150 DLDZQKDOEVDXJB-XXBNENTESA-N 425.532 4.600 0 1 IJAF C[C@H](C(=O)NCc1ccc(C2CCCCC2)cc1)c1ccc(NS(C)(=O)=O)c(F)c1 73240453 BIUPXCVGRCQZHA-INIZCTEOSA-N 432.561 4.665 0 1 IJAF Cc1cc(-c2cccc(NC(=O)[C@H](Cc3ccccc3)NCc3cscn3)c2)ccn1 84688486 DIRNQNKSESHJOH-DEOSSOPVSA-N 428.561 4.853 0 1 IJAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 85532024 NCLLSOCDVMFDSK-NMLFMCQHSA-N 432.645 4.765 0 1 IJAF biogenic,in-vitro OC[C@H]1[C@H](c2ccc(/C=C/c3ccccc3)cc2)[C@@H]2CN(Cc3cccnc3)CCCCN12 95877026 ORVIWTYNJHNTDZ-VUGXGXPESA-N 439.603 4.677 0 1 IJAF COc1ccccc1OCCN1C[C@H](CCOc2ccc3c(c2)[nH]c2ccccc23)OC1=O 96939543 PDTLLRFLPUTRCD-IBGZPJMESA-N 446.503 4.998 0 1 IJAF O=C(c1ccc2c(c1)CC[C@H]1[C@@H]2CCCN1C(=O)c1ccc2c(c1)N=CC2)N1CCCC1 100620860 GEHIPLXCPZMGNB-NOZRDPDXSA-N 427.548 4.516 0 1 IJAF COC(=O)[C@H]1C(O)=C2C(=Nc3ccccc3N[C@@H]2c2cc3c(cc2Cl)OCO3)C[C@@H]1C 103946848 NUZPSUTWBVJMGG-BJUBFADDSA-N 440.883 4.949 0 1 IJAF O=C(NCCO)c1cccc(-c2cccc3c2O[C@@H](Cc2cccc(C(F)(F)F)c2)C3)c1 117309796 CDBGSOVIFIVWME-NRFANRHFSA-N 441.449 4.641 0 1 IJAF O=C1Nc2cccc(Br)c2[C@]12O[C@H](COc1ccccc1)CC1=CCC[C@H]12 254014701 ZPWDCEMCHPKMTR-JKSBSHDWSA-N 426.310 4.801 0 1 IJAF CCCCC[C@@H](O)C1=CC(=C(Br)Br)N(Cc2ccccc2)C1=O 473154505 IDKWPLAOYQOTCO-MRXNPFEDSA-N 443.179 4.855 0 1 IJAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc(Cl)cc(Cl)c4[nH]3)cccc12 586941272 JANZCCBUOYEVPS-UHFFFAOYSA-N 449.363 4.567 0 1 IJAF O=C(Nc1ccc(-c2nc3ncnc(Cl)c3[nH]2)cc1)c1ccc(Br)cc1 586983805 JDDLNMVAOSDYQP-UHFFFAOYSA-N 428.677 4.688 0 1 IJAF CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 587040693 AEKODISJSWCLQL-LLVKDONJSA-N 436.297 4.964 0 1 IJAF CCOc1ccccc1[C@@](N)(c1nc2ccc(F)c(Br)c2[nH]1)C(F)(F)F 587091912 IJBNCNKEUFMEKR-MRXNPFEDSA-N 432.215 4.628 0 1 IJAF COC(=O)c1cc2[nH]c(-c3ccc(-c4cc(C(=O)O)ccc4F)cc3F)nc2cc1OC 587138553 MPNIBWXCTOTZNG-UHFFFAOYSA-N 438.386 4.669 0 1 IJAF O=S(=O)(N[C@H](c1ccccc1)c1nc2cc(Cl)c(F)cc2[nH]1)c1ccc(F)cc1 587169306 AYOZUVZDJKMNPP-LJQANCHMSA-N 433.867 4.562 0 1 IJAF COc1ccc([C@@]2(C(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1Cl 587327326 PFOKYODNKOLJDT-NFBKMPQASA-N 442.826 4.532 0 1 IJAF CCOC(=O)CC[C@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338514 OGWGSQXITCOKSY-ILBGXUMGSA-N 435.451 4.524 0 1 IJAF CC(=O)N1CCc2cc([C@]3(C)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)ccc21 587342633 GEBOFBWTYHQVDX-RSXGOPAZSA-N 431.463 4.715 0 1 IJAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)-c2cc(C(N)=O)c(O)nc2CC3)c1 587363579 UMKKEAVXSRIZNR-UHFFFAOYSA-N 437.455 4.622 0 1 IJAF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1Cc1cccnc1 587578067 PZNYCKLMPLDWFV-JYFHCDHNSA-N 426.472 4.957 0 1 IJAF CC(C)(C)OC(=O)N1CCC2(CC2)[C@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587597077 ULWNXVADMANDBE-UQBPGWFLSA-N 437.492 4.514 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3c2cnn3-c2ccccc2)N1 587761725 VDFRLMGJMOFJEF-PEBXRYMYSA-N 426.333 4.888 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CN(C(=O)OC(C)(C)C)CC(C)(C)C2)N1 587761969 RPQUOVPFDZMHFG-LRTDBIEQSA-N 441.385 4.985 0 1 IJAF COc1ccc([C@@H]2CC(=O)C[C@@]3(C2)N[C@H](C)Cc2ccc(F)c(Br)c23)cc1 587805083 DCDTYSLBITWWBC-GGRMYQCBSA-N 432.333 4.863 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(COc2ccc3ccc(=O)oc3c2)N1 587842045 OIAQRORERIDXEV-GTJPDFRWSA-N 432.289 4.523 0 1 IJAF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(OC)cc1SC 587845619 NZLQAYMCVDIRCF-OVWNDWIMSA-N 426.351 4.951 0 1 IJAF CCS(=O)(=O)c1c(Cl)cccc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587847145 GDLCEYVIEIIBIR-BTDLBPIBSA-N 446.769 4.659 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](c3ccccc3)c3ccc(OC)cc3)[nH]c2c1 587938135 TUKJRDBGXJQUFD-DEOSSOPVSA-N 449.576 4.782 0 1 IJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1c(Cl)ncc2ccccc12 963149796 QWTSWEVVWZSAHG-GOEBONIOSA-N 445.928 4.681 0 1 IJAF C[C@H]1c2ccccc2CCN1C[C@@H](O)COc1cccc(-c2ccc3ncn(C)c3c2)c1 1772654564 URWSWKIVWZXQQQ-WMZHIEFXSA-N 427.548 4.599 0 1 IJAF CCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)c2ccccc2n3CC)cc1 1857759205 ARUYAYCHCTTZBY-UHFFFAOYSA-N 434.561 4.928 0 1 IJAF CO[C@@H]1O[C@H]2C[C@@](C)(O)[C@H](CC/C(C)=C/C[C@H]3OC(=O)C=C3C)[C@@]3(C)CCC[C@]1(C)[C@H]23 1911584161 XNOBXSXWLXEXMA-AGXMYPIGSA-N 432.601 4.930 0 1 IJAF C[C@@H]1CN=C([C@H](C)[C@@H]2CC[C@]3(C)[C@@H]4CC(=O)[C@@H]5C[C@H](O)CC[C@@H]5[C@@H]4CC[C@]23C)C(=O)C1 2356470194 RPQBLCPGCSXJCO-CPCMDCQCSA-N 427.629 4.871 0 1 IJAF Cn1cc(C2=C(c3cn(Cc4ccccc4)c4ccccc34)C(=O)NC2=O)c2ccccc21 13447690 HSFXDRBLOFSTNL-UHFFFAOYSA-N 431.495 4.749 0 1 IJAF COC(=O)c1c(Oc2c(O)cc(C)cc2C=O)ccc([C@H](CC(C)C)OC(C)=O)c1OC 14694812 IVYIJUUWHCVYGS-FQEVSTJZSA-N 444.480 4.751 0 1 IJAF biogenic CC1(C)CCC[C@@]2(C)Oc3c(O)ccc(-c4oc5cc(O)cc(O)c5c(=O)c4O)c3C[C@H]12 43061067 RQGIPLQXOXXTRU-IQGLISFBSA-N 438.476 4.802 0 1 IJAF biogenic CCCN(CCN1CCN(c2cccc3ccccc23)CC1)[C@@H]1CCc2ccc(O)cc2C1 45254796 JCZBIVTZYYLWOL-AREMUKBSSA-N 443.635 4.937 0 1 IJAF O=C(Nc1ccc(OCCN2CCOCC2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 58564026 CYTGCHOMPXDYOU-UHFFFAOYSA-N 443.853 4.714 0 1 IJAF CN(C(=O)C1(c2ccc(F)cc2)CCCC1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1 68204187 UPZGABGQGJFIDG-HXUWFJFHSA-N 448.538 4.693 0 1 IJAF COc1ccc(Cc2nc3c(cnn3-c3c(Cl)cc(Cl)cc3Cl)c(=O)[nH]2)cc1 70460363 JMERUAGUAJPYTI-UHFFFAOYSA-N 435.698 4.668 0 1 IJAF COCCCNc1ncc(C(=O)N(C)CC(C)C)c(-c2ccc(-c3ccccc3)cc2)n1 82159673 JGXSBLXSJKJSRF-UHFFFAOYSA-N 432.568 4.987 0 1 IJAF O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2 96173039 VPARAVFFNOQZEG-UHFFFAOYSA-N 425.536 4.520 0 1 IJAF C[C@@H](CCC[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]3C[C@H](O)[C@@]21C)C(=O)O 118924848 XVDAYPGPTSMERQ-OAYXOQHHSA-N 448.644 4.683 0 1 IJAF CCCCOc1ccc([C@H]2[C@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2Cc2ccco2)cc1 169689236 ZUYSDPGBHGKERN-YADHBBJMSA-N 435.476 4.512 0 1 IJAF CCOc1ccc(-c2nc3ccc(O)c4c3c(c2CC(=O)O)-c2ccccc2C4=O)cc1F 586987096 SASXBRGYIYQFNY-UHFFFAOYSA-N 443.430 4.984 0 1 IJAF O=C(O)Cc1c(CCC(=O)c2ccccc2)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586991800 WLZKUXYOUIJRRI-UHFFFAOYSA-N 437.451 4.594 0 1 IJAF CCOC(=O)c1cc(Br)c2[nH]c(-c3sc(Br)nc3C)nc2c1 587010582 CVHFVOJABKXPFW-UHFFFAOYSA-N 445.136 4.697 0 1 IJAF Cc1cc(-c2nc3cc(CCO)ccc3[nH]2)c2c(C)nn(Cc3ccccc3Cl)c2n1 587061492 MKBMMUWTADCAKE-UHFFFAOYSA-N 431.927 4.828 0 1 IJAF CCOC(=O)[C@@]1(c2ccc(F)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330299 GTZUJCMSOHEXEE-QPPBQGQZSA-N 442.389 4.627 0 1 IJAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(O)cc1Br 587542078 WMBRURSHUYIASN-WIYYLYMNSA-N 443.249 4.572 0 1 IJAF CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1[C@]1(CC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587590473 YRQYPVQROKMKTO-OHGMFUDRSA-N 437.492 4.655 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2ccc(O)cc2)(C(F)(F)F)N1 587706769 RCWBBOZODJKEKC-XTZNXHDOSA-N 446.238 4.859 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@]2(F)CCN(C(=O)OC(C)(C)C)C2)N1 587719827 LZNUTMJSLKSIAI-OITMNORJSA-N 445.348 4.687 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H]2CCN(C(=O)OCc3ccccc3)C2)N1 587762946 VOLZVSXDLLNDLZ-SOIKWTOOSA-N 447.348 4.822 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCCN(C(=O)OC(C)(C)C)C2)N1 587769638 YTHIUPPNJGJZAI-XCLFUZPHSA-N 427.358 4.739 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ccc(C(=O)O)c(O)c3)o2)N1 587830690 UCIWENPMYAQJMJ-FVINQWEUSA-N 446.272 4.876 0 1 IJAF Cc1cccc(N(C(=O)c2ccc[nH]2)[C@H](C(=O)NC2CCCCC2)c2cccnc2)c1C 1857568003 WQYIGVIAVLPEHR-DEOSSOPVSA-N 430.552 4.864 0 1 IJAF COc1cc(C(=O)N2CCCC[C@H]2c2cc(C(=O)Nc3ccccc3)no2)cc(OC)c1C 61925790 PCZPRWRZYSCQDI-FQEVSTJZSA-N 449.507 4.620 0 3 IJAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4055411 OPPUTETXJACVDD-GBAAUQCPSA-N 440.971 4.975 0 1 IJAF Cc1cnc(N)c(/C=C/c2cncc(C(=O)NCCc3ccc(Cl)cc3Cl)c2)c1 45323041 SMDWWXOIEBDGIP-NSCUHMNNSA-N 427.335 4.817 0 1 IJAF O=S(=O)(NC[C@H](c1ccccc1)N1CCCCCC1)c1ccc(C(F)(F)F)cc1 64251728 XISHQUZWDQCLCK-HXUWFJFHSA-N 426.504 4.601 0 1 IJAF Fc1ccc(CCNc2ncnc3c2nc(-c2ccoc2)n3CCc2ccccn2)cc1 82187137 PJYWKQKVPCXCOH-UHFFFAOYSA-N 428.471 4.518 0 1 IJAF CC(C)(CO)c1[nH]nc2c1[C@H](c1ccccn1)N(c1ccc(-c3ccsc3)cc1)C2=O 169696952 AGUGIXYYNHCLBD-NRFANRHFSA-N 430.533 4.553 0 1 IJAF CCc1nn(C2CC2)c2c1[C@H](c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O 261117189 IYRDZCVNOKVDNI-NRFANRHFSA-N 446.942 4.843 0 1 IJAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 299877164 GUQJHEGHAHSETN-DKGXBISFSA-N 442.559 4.969 0 1 IJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c2c1 586891149 SVVLYCXTVBGBGW-CLOONOSVSA-N 445.544 4.744 0 1 IJAF O=S(=O)(/C=C\c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1)c1ccccc1 586924060 GBANDTGMRITMCV-HJWRWDBZSA-N 431.233 4.789 0 1 IJAF CC(C)n1c(-c2nc3cc([C@H](N)N=O)ccc3[nH]2)cc(Br)c1Br 587005033 JXCGCQUBHVRTDG-CQSZACIVSA-N 441.127 4.861 0 1 IJAF COc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(OC)c1OC 587348563 GYTANBGKLQBKLD-SQJMNOBHSA-N 438.451 4.831 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc3c(c1)CCC(=O)N3)(c1c(F)cccc1F)O2 587382083 NZIMOPGJPVUEQE-RUZDIDTESA-N 434.442 4.649 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](CSc1nncs1)(c1ccc(F)cc1)CC2=O 587466220 JNVLCHBAODAGJS-NRFANRHFSA-N 430.526 4.988 0 1 IJAF O=C1C[C@@H](c2ccc(N3CCOCC3)cc2Br)Oc2c1ccc1c2CCCC1 587494832 AUYGOCKUXXGVEO-QFIPXVFZSA-N 442.353 4.871 0 1 IJAF CCc1c(C)[nH]c2c1[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)[C@@H](CN1CCOCC1)CC2 587518375 GWHZDGSGDHEYOU-PIIWDFAUSA-N 448.607 4.520 0 1 IJAF O=C(O)c1cc(Br)cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587542160 XKMFFOPDPDYBLT-XLIONFOSSA-N 441.233 4.556 0 1 IJAF Cc1nn(C)c(Oc2ccccc2)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581511 LTIABPLLOILBGO-URXFXBBRSA-N 428.444 4.929 0 1 IJAF CCOC(=O)[C@H](CC)[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587593928 GCHWZVPSLHHOQR-IATMXGELSA-N 432.472 4.839 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(F)c(O)c(Br)c2)N1 587721284 PJSZIDODHUNXOK-MLXNANBUSA-N 433.090 4.819 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2cc(C=O)n(C)c2)(c2ccccc2F)N1 587726954 MTDKBAGFMBQWKY-WHEQGISXSA-N 445.307 4.704 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC3(CCN(C)CC3)Oc3ccccc32)N1 587769651 YUMQTTHPXJTYLB-WNSKOXEYSA-N 445.376 4.613 0 1 IJAF C[C@H]1CCN(C(=O)OC(C)(C)C)CC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587770245 RUKRWTXRONICBK-QTCYRWPVSA-N 441.385 4.985 0 1 IJAF Cc1ccc(Cn2cc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)ccc2=O)cc1 587773570 KCUNTMYAIYIVDZ-IQMFZBJNSA-N 441.344 4.730 0 1 IJAF COc1cccc([C@@H]2CC(=O)C[C@@]3(C2)N[C@@H](C)Cc2cc(Br)c(F)cc23)c1 587806290 HJOCFVUZGJRZOB-JWCWZOIMSA-N 432.333 4.863 0 1 IJAF COCCCN1CCc2ccc(OC)cc2[C@@]1(c1cccc(C)n1)c1cc(F)ccc1F 961325831 QCLQXODSIIALNY-SANMLTNESA-N 438.518 4.863 0 1 IJAF Cc1c([C@@]2(C)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)sc2ncnn12 961781352 XGWJAENJIYFYPB-HSZRJFAPSA-N 439.585 4.514 0 1 IJAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@](C)(c1cccs1)N2C(=O)OC(C)(C)C 962717887 SPNGHGGCEHKFQF-XZOQPEGZSA-N 431.529 4.802 0 1 IJAF COc1ccc([C@@]2(C)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c(C)c1OC 962963710 YBGIMVORNPBJDU-JOCHJYFZSA-N 435.486 4.946 0 1 IJAF Cc1c([C@@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)c2ccccn2c1CCc1ccncc1 963034830 VPNXSTNCSWSHBJ-PIIWDFAUSA-N 436.559 4.571 0 1 IJAF COc1ccc(Cn2c(C)cc3c2CC(C)(C)C[C@]32NCCc3c(C)ccnc32)cc1OC 963065522 FCJUWEPRNZDFMD-NDEPHWFRSA-N 445.607 4.927 0 1 IJAF Cc1cn(-c2ccc(-c3cn(CC(=O)Nc4cccc(Cl)c4Cl)nn3)c(F)c2)cn1 1772602932 ATEYPTRGUFOPEH-UHFFFAOYSA-N 445.285 4.524 0 1 IJAF Cc1cc(Cn2c(N3CCNCC3)nc3c(-c4cccnc4)cc(Cl)cc32)cc(C)c1F 1857639463 AQIREBYLKQFBBJ-UHFFFAOYSA-N 449.961 4.966 0 1 IJAF Cc1cc([C@H]2Nc3ccccc3C(=O)N2C)cc2cc(-c3ccc4c(c3)OCO4)c(=O)oc12 1857748720 CAZWRMSKNVPDGX-DEOSSOPVSA-N 440.455 4.693 0 1 IJAF Cc1ccc(-c2nnc(C3CCN(S(=O)(=O)c4ccc(CC(C)C)cc4)CC3)o2)cc1 9639941 NAELFKVIDZNDNT-UHFFFAOYSA-N 439.581 4.812 0 1 IJAF CC(C)c1c(O)cc(C(=O)Nc2c3sscc-3n(Cc3ccccc3)c2=O)cc1O 28714474 HVWQDNRTCNSPAC-UHFFFAOYSA-N 440.546 4.911 0 1 IJAF COc1ccc(CN[C@@H](CC(C)C)c2nc(Cc3ccccc3)c(N3CCOCC3)o2)cc1 72140985 LTXRUALOQWIFJT-DEOSSOPVSA-N 449.595 4.988 0 1 IJAF Cc1cccc(C)c1Oc1c(C(=O)N2CCNCC2)c2cnc(O)cc2n1C1CCCCC1 72181843 GCANNBBXPSMLMC-UHFFFAOYSA-N 448.567 4.702 0 1 IJAF CCCCN(CCCC)Cc1cn([C@@H]2CCCC[C@@H]2OC(=O)Cc2ccccc2)nn1 73197294 MDZXHYYSPLAHEG-RPWUZVMVSA-N 426.605 4.950 0 1 IJAF COc1ccc(-n2cnc3c(sc4ncnc(Nc5cccc(Cl)c5)c43)c2=O)cc1 95562334 ZEYPIKIYXKEFJK-UHFFFAOYSA-N 435.896 4.796 0 1 IJAF COc1cc2c(cc1OC)[C@H](CCCCCOC(=O)CCc1ccccc1)N(C)CC2 96923161 YTWKGNRJQABQSD-QHCPKHFHSA-N 425.569 4.969 0 1 IJAF CCO[C@@]12Cc3c(oc4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@]31CCN(CC1CC1)[C@@H]2C5 100579510 WGBLEWOROOAZNK-XHEWTTNRSA-N 443.543 4.882 0 1 IJAF Cc1nc(N[C@H](C)c2cccc(-n3nnnc3C)c2)cc(-c2ccc3ncsc3c2)n1 142019774 YOXLEJMVCNDUOS-CYBMUJFWSA-N 428.525 4.519 0 1 IJAF COCc1cc(NC(=O)c2ccc(C(F)(F)F)cc2)cc([C@]2(C)CCSC(N)=N2)c1 169686967 LEPVPSRMWGBCJT-FQEVSTJZSA-N 437.487 4.771 0 1 IJAF CC(C)C(=O)Nc1cc(C(F)(F)F)ccc1S(=O)(=O)Nc1cccc2cccnc12 205625301 PBEGIKSTPQUSHW-UHFFFAOYSA-N 437.443 4.649 0 1 IJAF CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1cnsc1 205807581 SFUWBVVLCRMYSF-FCHUYYIVSA-N 448.523 4.729 0 1 IJAF COc1cc2nc(CC/C(C)=C/Cc3c(O)c4c(c(C)c3OC)COC4=O)[nH]c2cc1F 586915896 SHSRJYVROIQZSP-LFYBBSHMSA-N 440.471 4.525 0 1 IJAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3cc(Cl)cc(Br)c3[nH]2)c1 586930288 JLHHGGDTHYVJKQ-UHFFFAOYSA-N 442.766 4.676 0 1 IJAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3cc(C)c(Br)cc3[nH]2)cc1 587041176 DQJBHQRYZZOCGX-GOSISDBHSA-N 446.370 4.920 0 1 IJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)CC(=O)[C@H](n1cncn1)[C@@H]3c1ccccc1 587105212 STOIBANMTZIVTN-KCWPFWIISA-N 442.478 4.536 0 1 IJAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(Cl)cnc(Cl)c3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587238079 APDSQSHXOGWJGF-YOKVUHJFSA-N 441.359 4.820 0 1 IJAF COc1cc2nc([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@@H]4C3(C)C)[nH]c2cc1Cl 587239569 LLGNBXRHMFVPHY-XUTBRHNUSA-N 435.952 4.780 0 1 IJAF N[C@@H](CCCNC(=O)OCc1ccccc1)c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 587259450 HLJJUPRLODUISH-HNNXBMFYSA-N 440.853 4.942 0 1 IJAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)C[C@H](C(=O)O)[C@@H](C(=O)O)[C@H]3C)c1 587366726 QEMYWVIMRGDHCC-GFJSAUFNSA-N 431.444 4.718 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1ccc(Br)c(OC(F)(F)F)c1)[C@@H](C2)C3=O 587420931 IFLOSHQQVCMLIN-GTNSWQLSSA-N 429.188 4.845 0 1 IJAF COc1cc2c3c(c1)O[C@](C)([C@H](C)Oc1ccc4c5c(c(=O)oc4c1C)CCC5)[C@@H](C2)C3=O 587450849 GTXKZTPUZFZRDC-BPNMDPPYSA-N 446.499 4.572 0 1 IJAF CC(C)(C)OC(=O)N[C@H]1CC[C@H]([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587577188 JNFDRFAPRVWWGB-FJLFQLCHSA-N 439.508 4.806 0 1 IJAF CCOC(=O)[C@H](CC)Oc1ccccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587597989 XDEAVOLYJSGINI-QRJOEMBSSA-N 448.471 4.816 0 1 IJAF COc1sc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Br 587612072 IQFOYUGJNROHLX-QAPCUYQASA-N 433.279 4.928 0 1 IJAF CCc1ccc(C(=O)n2nc(-c3ccc(N(CC)CC)cc3O)c3ccccc3c2=O)cc1 587665080 LCFRQDNARVCJAR-UHFFFAOYSA-N 441.531 4.866 0 1 IJAF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(Br)cc1O 587676056 DZKBCILYFRAJAI-QPFGOUBPSA-N 445.126 4.689 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(Br)cnc2F)N1 587736494 ARNCGFYWEWCMCK-BCTVWOGZSA-N 432.106 4.683 0 1 IJAF CCC[C@]1(c2cc3c(cc2N)OCCO3)N[C@H](C)Cc2cc(Br)c(F)cc21 587745926 KVMGCKIIUZWUGG-GTJPDFRWSA-N 435.337 4.520 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2cc(C=O)n(C)c2)N1 587756578 SGHXFMYRUFDVLT-RCDICMHDSA-N 427.317 4.565 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H]1CC[C@@H]2CN(Cc2ccccc2)C1 587771903 GQHVSWPUQLFDQT-RTNRFSENSA-N 429.377 4.860 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)N1 587775452 SMGIISKVBNQPAZ-KZULUSFZSA-N 439.369 4.811 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCc3[nH]nc(Nc4ccccc4)c32)N1 587796652 RAKRMOGQNIATBY-WHEQGISXSA-N 441.348 5.169 0 1 IJAF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OC(=O)C(C)C 587808893 RDBJFFLXYRRITL-YUNKPMOVSA-N 436.321 4.782 0 1 IJAF Cc1cc2c(cc1F)[C@@](c1ccncc1)(c1nnn(-c3ccc(C)c(Cl)c3)c1C)NCC2 962095211 WKQNSLUDKBPSKM-VWLOTQADSA-N 447.945 4.818 0 1 IJAF CCC(=O)Nc1cc2c(Nc3ccc([C@@H](O)c4ccccc4)cc3)ncnc2cc1OC 1772643574 IQOJCGLNXTVHOS-DEOSSOPVSA-N 428.492 4.812 0 1 IJAF O=C(OCC(F)F)C1=C2CCCN2C(c2nccs2)=N[C@@H]1c1ccc(F)cc1Cl 1857634044 SDBXILZVQGGYFT-MRXNPFEDSA-N 441.862 4.595 0 1 IJAF N[C@H]1CCC[C@H](C(=O)Nc2ccc3[nH]nc(Nc4ccc(Br)cc4)c3c2)C1 1857644524 CPVNDTFESPGVBB-JSGCOSHPSA-N 428.334 4.525 0 1 IJAF Cc1nc(OCc2[nH]cc(C)c(=O)c2C)ccc1C1=CCN(Cc2ccc(F)cc2)CC1 1911581448 YCVWBOMXDANEDJ-UHFFFAOYSA-N 433.527 4.703 0 1 IJAF CC(C)=CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC(=O)[C@]4(C)[C@H]3CC[C@]12C 2356549782 KMZNDBXOFNLUAK-LEJGGFCXSA-N 432.645 4.653 0 1 IJAF Cn1nc(-c2ccc3ccccc3c2)cc1[C@@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccco1 2356818115 DQPHCYQLGVMWFR-QQKQFIJSSA-N 426.564 4.801 0 1 IJAF COc1ccc(C(=O)c2c(-c3cccc(C)c3)oc3ccc(N4CCOCC4)cc23)cn1 15934072 OCBAGFKEHPZXCI-UHFFFAOYSA-N 428.488 4.879 0 3 IJAF COc1ccc(OCCCCOc2ccc3c(c2NC(=O)C(C)(C)C)OCCC3=O)cc1 1540190 HUBUAZXYSMUKKH-UHFFFAOYSA-N 441.524 4.883 0 1 IJAF COc1ncccc1NC(=O)c1cccnc1[S@@](=O)C(c1ccccc1)c1ccccc1 13605267 BIMOSZQXBVWQPL-JGCGQSQUSA-N 443.528 4.635 0 1 IJAF CCCc1c(O[C@@H](C)CC[C@H](C)Oc2ccc(-c3nnn[nH]3)cc2)ccc(C(C)=O)c1O 28395458 LZULPCCPFCYJLQ-HOTGVXAUSA-N 438.528 4.742 0 1 IJAF CCN(CC)CCC[C@H](C)Nc1nc(NC)nc(NCc2ccc(Cl)cc2Cl)n1 28817867 FTTQPHAONVFLKW-AWEZNQCLSA-N 440.423 4.755 0 1 IJAF COc1cc(NCCCCCCN2CCN(c3ccccn3)CC2)c2nccc(C)c2c1 29564210 LRPHFAMUMHXBHA-UHFFFAOYSA-N 433.600 4.741 0 1 IJAF O=C(O)C1CCN([C@@H]2CC[C@@]3(C2)C(=O)c2cc(F)ccc2Sc2ccccc23)CC1 64446718 GSUXFSXZSCBDQK-OSPHWJPCSA-N 425.525 4.760 0 1 IJAF COc1cc2c(c(OC)c1OC)[C@@]1(c3ccccc3)CCCC[C@@H]1[C@@H]2NC(=O)C(F)(F)F 66123900 MYVXRWZWNSSKHO-ZDWFVDTJSA-N 449.469 4.922 0 1 IJAF COc1ccccc1CCNC(=O)c1cnc(N2CCC(C)CC2)nc1-c1ccc(F)cc1 82141497 XXQXCIAYKBZFFR-UHFFFAOYSA-N 448.542 4.500 0 1 IJAF Cc1ccc(CNc2ncnc3c2nc(-c2ccccc2)n3CC[C@H]2CCCN2C)cc1 82179076 FVNYLFVTZRTPIX-JOCHJYFZSA-N 426.568 4.898 0 1 IJAF CC(C)(C)CC(=O)C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 100636884 GWEHKPYIMMYIAW-OYRHEFFESA-N 427.633 4.730 0 1 IJAF CCCCCO/C(O)=C1/C(C)=Nc2ncnn2[C@H]1c1cc(Br)ccc1OC 103531199 XCQVBTJIOXKEDK-HMNTXPNISA-N 435.322 4.721 0 1 IJAF Cc1nn(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3F)cc2)c(C)c1CC(=O)O 141211551 NFIDUXIXELDINQ-UHFFFAOYSA-N 449.404 4.586 0 1 IJAF CN1C(=O)CCc2ccc(NC(=O)N[C@@H]3C[C@@](C)(C(F)(F)F)Oc4ccccc43)cc21 143452624 FYGWQERVLHGYQK-IERDGZPVSA-N 433.430 4.562 0 1 IJAF COCc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(C2=CCCC2)cc1 169696513 UTNLYNKGTOGPGR-BJKOFHAPSA-N 431.532 4.899 0 1 IJAF O=[S@](Cc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)C(c1ccccc1)c1ccccc1 586957826 CAMBOXJDVFAHBV-SSEXGKCCSA-N 426.444 4.923 0 1 IJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3ccc4ncccc4c3[nH]2)C[C@H]2CCCC[C@H]21 586962122 UTQMQYFLLBICMP-HVETUWLQSA-N 432.549 4.806 0 1 IJAF O=C(O)CCc1c(-c2ccc(Cl)cn2)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586986190 OXHXBXAJPHCDNJ-UHFFFAOYSA-N 430.847 4.884 0 1 IJAF Fc1cc2[nH]c(CCn3ncc4cc(Br)ccc43)nc2cc1Br 587001796 HGFZKAJYUGUEFZ-UHFFFAOYSA-N 438.098 4.819 0 1 IJAF O=C(c1cc(Br)ccc1Cl)c1c(CO)oc2cc(Br)cnc12 587274649 XSBKDDNVUXUYEB-UHFFFAOYSA-N 445.494 4.730 0 1 IJAF O=C(O)CC[C@]1(c2ccc(F)cc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587329168 CYVSDCWNSXCCFE-ISKFKSNPSA-N 442.389 4.929 0 1 IJAF O=C1c2ccccc2[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cnccc21 587343222 ARCJOVSYZCHQJV-SQHAQQRYSA-N 437.426 4.773 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(Cl)cc1)(c1ccc(OCC(=O)O)cc1)O2 587378303 NPRPYFXMJCKJRO-DEOSSOPVSA-N 437.879 4.603 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(O[C@@H](C)C(=O)O)c(Br)c1)CC2=O 587457190 VWMHFFKFXFAMHM-JEOXALJRSA-N 449.297 4.666 0 1 IJAF Cn1cc([C@@]2(c3ccc(F)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C=O 587572296 ROTXQAJIWZEDCR-JYFHCDHNSA-N 443.430 4.588 0 1 IJAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cn1cc(C)cn1 587578586 ATDZTIJNNCMDNO-BVAGGSTKSA-N 442.471 4.657 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(Br)cc2N)N1 587683147 VLNVFWJZOPKURU-HUTHGQBESA-N 428.143 4.731 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]c3nccc(Br)c23)N1 587683765 OWYWTIPXJJGTEK-ZKANADHPSA-N 439.126 4.851 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(CCC(=O)O)c3ccccc23)N1 587755191 GNOBFDWZZRYPQH-QKVFXAPYSA-N 431.305 4.641 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CNC(=O)OC(C)(C)C)(c2ccccc2)N1 587755876 PWBWAFHHWQGEAE-RCDICMHDSA-N 449.364 4.891 0 1 IJAF CC(C)CC(=O)[C@@H]1C(=O)CC(C)(C)C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587822475 KRKBHFJPZFURBQ-YIKPVDIZSA-N 438.381 4.938 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 587859979 NXVANJWSCJUQTG-CYBMUJFWSA-N 448.306 4.538 0 1 IJAF CCCNc1cc(OCC)c(Br)cc1-n1c(OC)cc(C(C)=O)c1OC 587935329 DPIXRCCVKFBSMX-UHFFFAOYSA-N 425.323 4.680 0 1 IJAF COc1cc(O)c2cc(-c3cn4nc(C(C)(F)F)sc4n3)oc2c1Br 653663058 NCXIOPYHILWRET-UHFFFAOYSA-N 430.230 4.792 0 1 IJAF COc1cc(-c2ccc([C@@H]3N[C@@H](C(=O)C(F)(F)F)Cc4ccccc43)cc2)ccc1C=O 962730144 LXMLDEVRENFGOU-GGAORHGYSA-N 439.433 4.910 0 1 IJAF COC(=O)C(=O)C[C@@]1(c2cc(Cl)ccc2Cl)c2c(F)cccc2C[C@H]2CCCN21 963111340 OBVKPGJZMQZSHU-IVZQSRNASA-N 436.310 4.529 0 1 IJAF CC1=C[C@H](CNC(=O)COc2ccccc2)[C@H](C(C)C)C[C@H]1Cc1nc2cnccc2[nH]1 2356285989 FRWYBAKHDCDQMT-VWPQPMDRSA-N 432.568 4.550 0 1 IJAF C[C@@]12CCC[C@H]3C[C@@]([C@@H]4C[C@H](CC5=CN[C@@H](N)C=C5)CC5(CCCC5)C4)(C[C@@H](N)[C@H]31)O2 2356810988 BDCWVAXCQHNISY-LZZZYPSXSA-N 425.661 4.746 0 1 IJAF O=C(C1CCCCC1)N1C[C@@H](n2cc(-c3ccc(F)cc3)nn2)[C@H](O)C[C@@H]1c1ccccc1 61923057 CINQELKUZLUFRY-UBFVSLLYSA-N 448.542 4.540 0 3 IJAF CCOC(=O)[C@H](Cc1ccccc1)C[P@@](=O)(OC)[C@@H](C)NC(=O)OCc1ccccc1 200551478 BLNJPHMWRBAUQX-WSNJEQCMSA-N 447.468 4.605 0 3 IJAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2ccccc2F)c1 767898 QLDFQNOWQPOPFD-ZCYQVOJMSA-N 432.495 4.675 0 1 IJAF CCC1=Nc2cc(C(=O)N3CCN(C)CC3)ccc2Sc2ccc(Br)cc21 9608294 FEDLAHQZVRYCQG-UHFFFAOYSA-N 444.398 4.832 0 1 IJAF CC(C)(Oc1ccccc1F)[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 13740471 NJWKDECCDCFCCL-WBWTVWGBSA-N 429.488 4.920 0 1 IJAF CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(NC(C)=O)cccn12 13801065 UXUSILZWZWKUIH-UHFFFAOYSA-N 426.948 4.804 0 1 IJAF O=c1c(-c2ccccc2)c(-c2ccccc2)oc2cc(OC[C@H](O)CNC3CC3)ccc12 27877210 RGSZNNUFZKUBLJ-OAQYLSRUSA-N 427.500 4.619 0 1 IJAF C[C@H]1Cc2c(COc3ccccc3)nc3c(c2CO1)CN(CCOc1ccccc1)CC3 34148523 OUXJEQSSWZADJY-FQEVSTJZSA-N 430.548 4.559 0 1 IJAF CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)[C@H](c1cc(O)c(O)cc1O)CO2 38940875 LHEVHCWRXRUABI-KRWDZBQOSA-N 440.492 4.591 0 1 IJAF biogenic Cc1nc(SCc2cc(N3CCSCC3)cc(NCc3cccc(F)n3)n2)oc1C 45253487 VHXIGWBNHFNHHI-UHFFFAOYSA-N 445.589 4.678 0 1 IJAF CC1=NC(C)=C(C(=O)O)[C@H](c2cccc(Cl)c2)/C1=C(\O)OCC(=O)Nc1ccccc1 49937078 SBDOPWHJKWSKJA-ZEZKVYLTSA-N 440.883 4.682 0 1 IJAF CC(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4cccc(C)c4)CC3)cc2CC1 73160435 XUVBZWZGJVYTGN-UHFFFAOYSA-N 432.608 4.785 0 1 IJAF O=C(OCCc1ccccn1)c1ccc(CNC(=O)c2csc(-c3ccccc3)n2)cc1 82069857 OHIDUNLQHVBMCM-UHFFFAOYSA-N 443.528 4.535 0 1 IJAF CCCCCNc1ncnc2c1nc(-c1ccc(Cl)cc1)n2CCCN1CCCC1=O 82186269 GAAVFNMCITTYPE-UHFFFAOYSA-N 440.979 4.761 0 1 IJAF C=Cc1ccc(C(=O)OC)cc1-c1c(=O)ccn2nc(Oc3ccc(F)cc3F)ccc12 84731515 RBYNQDHNKOAONN-UHFFFAOYSA-N 434.398 4.862 0 1 IJAF CC1(C)c2c(-c3noc(C4CC4)n3)ncn2-c2ccc(Cl)cc2N1C(=O)N1CCCC1 100762761 MICMMQQNEOBTND-UHFFFAOYSA-N 438.919 4.724 0 1 IJAF O=C1C([C@H](c2ccccc2)N2CCOCC2)=C(O)[C@H](c2ccccc2)N1c1ccccc1 102979452 PNYYAMINXCXVFC-DQEYMECFSA-N 426.516 4.660 0 1 IJAF COc1ccc(-c2nn(C(=O)Nc3ccc(C)cc3)c(=O)n2-c2ccc(Cl)cc2)cc1 103262309 PFWWYINRDLSQHX-UHFFFAOYSA-N 434.883 4.752 0 1 IJAF O=C(Nc1cccc2[nH]c(=O)ccc12)N[C@@H]1CC(CF)(CF)Oc2cc(Cl)ccc21 143644645 QHNVJVIHVJWCRQ-QGZVFWFLSA-N 433.842 4.505 0 1 IJAF CCn1c([C@@H](C)NS(=O)(=O)c2cccc(Cl)c2)nc2ccc(C(F)(F)F)cc21 144372436 CNNYMQSDYQDLRY-LLVKDONJSA-N 431.867 4.768 0 1 IJAF COc1ccccc1[C@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cc[nH]c2)cc1 169695032 LLSQMHHWFSTKIE-YADHBBJMSA-N 430.504 4.579 0 1 IJAF CCOC(=O)C1=C(c2ccccc2)N=C(C)[C@H](C(=O)OCC)[C@H]1/C=C/c1ccc(N)cc1 169715035 MMQZHPXGOVDJLH-CNSGQEJNSA-N 432.520 4.526 0 1 IJAF CC(C)[C@H](CO)NCc1nc(-c2cc3ccccc3n2C(=O)OC(C)(C)C)ccc1F 204421826 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COC(=O)c1ccnc([C@@H]2CCCC[C@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)c1 587585845 GYCQYOOGRMKYQA-DOPYIHRPSA-N 445.471 4.632 0 1 IJAF COc1ccc([C@@]2(CCCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587600318 NWTHZQIUECLRCP-RCZVLFRGSA-N 434.444 4.513 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Br)c3c(c2)OCO3)N1 587679385 FBKBUCRKINXFFW-VPTHRUTESA-N 443.110 4.703 0 1 IJAF CCOC(=O)[C@@]1(c2ccc(Cl)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587703609 RDHNPUOVRFLGFR-WLRWDXFRSA-N 426.713 4.583 0 1 IJAF COc1ccc([C@@]2(C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(OC)c1 587703831 HDGWKVDYZXQYTR-XTZNXHDOSA-N 448.254 4.946 0 1 IJAF COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1ccnc1C 587756953 TUACPUFMUPTZCA-WHEQGISXSA-N 444.348 4.774 0 1 IJAF COc1ccc(-n2ncc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c2C)cc1 587765850 UPOXQCNDQPGVLC-LAJNKCICSA-N 430.321 4.715 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N1 587770342 PXYRNZOCBFMUKW-JDSLSITLSA-N 443.357 4.536 0 1 IJAF 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438.640 4.932 0 1 IJAF C[C@H]1CN(C/C=C\COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)NC1=O 13491297 QUMGQQIIAAEFAK-GJCOWUBNSA-N 440.543 4.739 0 1 IJAF CCOC(=O)C1(c2cc(F)cc(OCc3ccc(-n4ccnc4C)cc3)c2)CCOCC1 13559343 SNAQPKWTPCDKQR-UHFFFAOYSA-N 438.499 4.510 0 1 IJAF C[C@]12CC[C@H](SCCCN)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)C[C@H]3O[C@@]312 27524147 BUIYHKBZAZQCCC-AHBNOPRMSA-N 445.669 4.710 0 1 IJAF Cc1cc2c(cc1CN1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)OCO2 36286979 VSCFNMVKECXBMF-UHFFFAOYSA-N 436.502 4.909 0 1 IJAF CCO[C@H](Cc1ccc(OCCN2CC=C(c3ccc(Cl)cc3)CC2)cc1)C(=O)O 40917830 SBLZEXLDNURADT-HSZRJFAPSA-N 429.944 4.540 0 1 IJAF COc1ncccc1[C@H]1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(-c2nccs2)cc1 96177201 NITBIKGZLOSRIX-IBGZPJMESA-N 445.548 4.984 0 1 IJAF CC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)[C@@H]1CCCN(Cc2ccccc2)C1 114099120 DRWLYFBKVYAASI-XMMPIXPASA-N 436.596 4.745 0 1 IJAF CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3nccnc23)CC1 145900985 PGLMMBBCRVXICN-UHFFFAOYSA-N 444.461 4.602 0 1 IJAF 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587137870 PMGGDEMREYYMEH-UHFFFAOYSA-N 432.018 4.731 0 1 IJAF CC(=O)N1CCc2cc([C@@]3(C)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)ccc21 587342631 GEBOFBWTYHQVDX-AZGAKELHSA-N 431.463 4.715 0 1 IJAF C[C@@]1(c2c[nH]c3cc(C(=O)O)ccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587347194 OMLRNZDXOIRBLK-RDGATRHJSA-N 431.419 4.985 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(Br)ccc(Br)c1F)O2 587381851 MAWVMFAJXMMVMJ-ZDUSSCGKSA-N 429.083 4.948 0 1 IJAF COc1cccc([C@@]2(c3coc4ccc(O)cc34)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587455827 QJCPFWGLFMPSEY-FQRUVTKNSA-N 428.440 4.847 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]c2cc(Br)cnc12 587544986 LRRVMPYLSAXGEE-LAUBAEHRSA-N 437.249 4.734 0 1 IJAF O=C(O)CC[C@]1(c2ccc(Cl)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587554825 FMHOIMSXEOOHMG-NFBKMPQASA-N 442.826 4.907 0 1 IJAF CSc1nc(Cl)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(Cl)n1 587613746 PGZHDKSILGFKIS-BLLLJJGKSA-N 435.288 4.914 0 1 IJAF COC(=O)c1cc(Cl)ccc1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587693142 DDQKABHZYYUJTO-OVWNDWIMSA-N 426.713 4.826 0 1 IJAF COc1cccc(N)c1[C@@]1(C(F)(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587707554 VKUCBJDZZXYCGU-XLFHBGCDSA-N 433.243 4.519 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccn2-c2ccc(C(=O)O)cc2)N1 587754269 LGBPSSBLYRKBNZ-FKIZINRSSA-N 429.289 4.701 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(C(=O)OC(C)(C)C)CC2(C)C)N1 587762616 UDCIIOLAUOBGMK-YEJXKQKISA-N 441.385 4.985 0 1 IJAF Cc1cc([C@]2(CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(C)c1O 587823936 XLQGDBOMYVCATB-ZSEKCTLFSA-N 436.321 4.553 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CSc1nc2ccccc2n1C 587863632 NVTSVLIXGYBKPW-UHFFFAOYSA-N 446.454 4.897 0 1 IJAF O=C(N[C@@H](Cn1ccnc1)C(=O)c1ccc(F)cc1)c1ccc(-c2ccccc2)cc1F 1857553082 VZEHMJFMLBBTPR-QHCPKHFHSA-N 431.442 4.510 0 1 IJAF CNC(=O)c1cc(Oc2ccc(C3=NN[C@@H](c4ccc(Cl)cc4Cl)C3)cc2)ccn1 1857646853 PPSBTIDRFZPTRT-HXUWFJFHSA-N 441.318 4.979 0 1 IJAF O=C(Nc1cccc(F)c1)Nc1nc2c(s1)C[C@@H](NC(=O)Nc1cccc(F)c1)CC2 1857648183 PNLINZANCKGODH-INIZCTEOSA-N 443.479 4.744 0 1 IJAF COc1ccc(-c2nnc(C[C@@H]3C[C@H](C(C)C)[C@H](CN4CCC(O)CC4)C=C3C)o2)cc1 2356300658 LAHUNLSQGHLDDJ-AWRGLXIESA-N 439.600 4.599 0 1 IJAF C[C@@]1(C(=O)NCc2ccccc2Br)CCN1Cc1csc2ccccc12 61930861 GONTUEOPFDWJIM-NRFANRHFSA-N 429.383 4.945 0 3 IJAF CSCC[C@H](c1nc2ccccc2[nH]1)n1c(=O)c(-c2cccnc2)nc2ccccc21 95570436 ZUOULUYOWGHLHE-OAQYLSRUSA-N 427.533 4.677 0 3 IJAF CCCCCCC1=NO[C@H](c2cccc3ccccc23)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4216232 VDPWTGVAXQEPIS-BUUDZMLXSA-N 435.568 4.591 0 1 IJAF CSCC[C@H](NC(=O)c1ccc(/C=C/c2cnccn2)cc1-c1ccccc1C)C(=O)O 27748401 NNWWMMNANLBUAQ-WCYCAPIHSA-N 447.560 4.559 0 1 IJAF COC(=O)c1cccc(COc2ccc3cc([C@@H]([C@@H](C)N(C)C)n4ccnc4)ccc3c2)c1 28340086 FHATZVOKYMKNGI-NIYFSFCBSA-N 443.547 4.941 0 1 IJAF CS(=O)(=O)Nc1cccc(-c2nccc3[nH]nc(-c4cccc(OC(F)(F)F)c4)c23)c1 82078884 PHZKKHRWDAKDJR-UHFFFAOYSA-N 448.426 4.562 0 1 IJAF CC(C)[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)NCC1CCCCC1 82082040 USFDRUHLVDPLRV-LJQANCHMSA-N 434.005 4.914 0 1 IJAF O=C(Nc1ccc(C(F)(F)F)cc1)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(-c2cccnc2)cc1 100107840 LOIQDMHBCOWTFT-ZBYYUNFXSA-N 438.453 4.739 0 1 IJAF O=C(NCCNc1ccnc2c(F)cc(F)cc12)Nc1ccccc1OC(F)(F)F 103179437 MDDGPXCOYWIRDU-UHFFFAOYSA-N 426.345 4.645 0 1 IJAF CCOc1nc(Nc2ccc(OC(C)C)c(Cl)c2)n(Cc2ccc(Cl)cc2)c(=O)n1 200526381 INJXKGYCADCMNE-UHFFFAOYSA-N 449.338 4.923 0 1 IJAF CC(C)CCOc1cc2nc(CS(=O)(=O)C3CCCC3)[nH]c2cc1Br 586924408 PZMJWWMMKCRPPZ-UHFFFAOYSA-N 429.380 4.608 0 1 IJAF CCCc1sc(N)nc1-c1nc2cc(C(=O)OC)c(Nc3ccccc3)c(F)c2[nH]1 587013155 IUOOKEZLYMUSCK-UHFFFAOYSA-N 425.489 4.890 0 1 IJAF Clc1ncc(I)c2nc([C@H]3SCCc4sccc43)[nH]c12 587036974 PZDPVKRXDJGING-NSHDSACASA-N 433.727 4.656 0 1 IJAF COc1cccc(-c2cc(F)cc(-c3nc4ccc(C5=C(C)CC(=O)NN5)cc4[nH]3)c2)c1 587160637 YAHHQCWCXOTGCA-UHFFFAOYSA-N 428.467 4.800 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(Br)cc1OCCCO)CC2=O 587457025 DKKZJMUAZGYBRU-HXUWFJFHSA-N 435.314 4.575 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(O[C@@H](C)C(=O)O)c(Br)c1)CC2=O 587457192 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CCCC[S@@](=O)c1sc2nc(-c3nc(C)cs3)cc(-c3cnc(C)n3C)c2c1N 1772611929 CSYSPTPSYIDSFZ-GDLZYMKVSA-N 445.639 4.927 0 1 IJAF COC[C@@]1(F)CCN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C1 1772635341 IHMRERKJAQMTFQ-OAQYLSRUSA-N 449.404 4.642 0 1 IJAF CCCOC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1 1772642148 VFHCSNDHEQBRLY-BWKNWUBXSA-N 427.972 4.535 0 1 IJAF C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3cc[n+]([O-])cc3)nc2c1 1857647377 LHBJBDADPPSYBY-LBPRGKRZSA-N 444.274 4.841 0 1 IJAF O=C(Cc1ccc2c(c1)CCC2)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1 1911577370 DYHKSDFDIAREQK-UHFFFAOYSA-N 433.861 4.892 0 1 IJAF CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@H](C(=O)O)C(C)C 2356374998 LZUTZMLQVVETPU-WHLIWEHUSA-N 437.621 4.645 0 1 IJAF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@]1(O)[C@@H](O)[C@H]3O 2356539313 JYZONTNDJOOGSM-ZUHBXLPTSA-N 446.672 4.611 0 1 IJAF O=C(Nc1ccccc1)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1 13634956 LATSOZBAVVRALT-UTKZUKDTSA-N 446.341 4.591 0 3 IJAF CCOC(=O)[C@]12CCC=C1N(CCC1=CCCCC1)C(=O)[C@H](CC(=O)NCCC(C)C)C2 95602769 TYOBRGVEMIBYLT-RLWLMLJZSA-N 444.616 4.505 0 3 IJAF Cc1ccccc1-c1ccc2c(c1)[C@@H]1C[C@H](N(C)C(=O)c3ccco3)[C@H]([C@H](C)O)CN1CC2 199740288 JYAFESOISYVALI-UBLBMGLWSA-N 444.575 4.696 0 3 IJAF CCOc1ccc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccoc2)cc1 768996 PPXBFKCXDXIOHE-GGAORHGYSA-N 438.911 4.782 0 1 IJAF COc1ccc(CCNC(=O)c2c(-c3ccccc3F)noc2-c2ccoc2)cc1OC 775453 DMDQSWSKPMEHGV-UHFFFAOYSA-N 436.439 4.730 0 1 IJAF O=C(NCc1cccs1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)CS2 3638599 JEMZFXUYCRVIJX-UHFFFAOYSA-N 428.966 4.970 0 1 IJAF CCOc1ccccc1C1=NO[C@H](c2ccsc2)[C@@H]1C(=O)NCCc1ccccc1F 4204648 FXUVYUSBMLROLS-FYYLOGMGSA-N 438.524 4.737 0 1 IJAF COc1ccc(OC)c2sc(N3C(=O)/C(=C/Cc4ccco4)N=C3c3ccccc3)nc12 6019443 YAYLWRSUKZPICH-BOPFTXTBSA-N 445.500 4.827 0 1 IJAF CCCCCCN1CCC(CNC[C@H](O)COc2cccc3[nH]c4ccccc4c23)CC1 11422405 DZVZIRACKZBQCA-QFIPXVFZSA-N 437.628 4.943 0 1 IJAF O=C(Nc1ccccc1C(=O)O)c1ccc(N2CCSCC2)c(Oc2ccccc2)c1 13611188 SFINJZZPVDIOIU-UHFFFAOYSA-N 434.517 4.983 0 1 IJAF COc1cc2nccc(Oc3ccc(NC(=O)NCCc4ccccc4)nc3)c2cc1OC 35952168 PZWAFATUEHSEFY-UHFFFAOYSA-N 444.491 4.804 0 1 IJAF CN1C[C@@H](c2ccccc2)[C@@]2(CCc3c([nH]c4ccccc34)C2=O)[C@]12C(=O)Nc1ccccc12 40900697 KXESXFJQEFFWFY-GJDOKZOISA-N 447.538 4.860 0 1 IJAF Cc1ccccc1Nc1nc2cc(Cl)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12 73196387 WVAQFKROUNVMEH-JXMROGBWSA-N 448.958 4.669 0 1 IJAF Cc1ccc(CNc2ncnc3c2nc(-c2ccsc2)n3CC[C@H]2CCCN2C)cc1 82179228 MCIIRSUJKUOIID-HXUWFJFHSA-N 432.597 4.960 0 1 IJAF O[C@@H]1C[C@@H]2CCCC[C@H]2C[C@@H]1N1CCC(c2ccccc2I)CC1 84655056 ZORGJQSIYWHYSL-IDPBPBMLSA-N 439.381 4.800 0 1 IJAF CC(C)(CC(=O)O)n1cc(-c2cc(F)cc3c2-c2ccccc2[C@@]3(O)C(F)(F)F)cn1 143339775 NLCGPBRBEFWETH-NRFANRHFSA-N 434.389 4.678 0 1 IJAF C[C@@]1(c2cc(NC(=O)c3ccc(Br)s3)ccc2F)CCSC(N)=N1 146758774 FWIUNZDAWUCMID-INIZCTEOSA-N 428.352 4.569 0 1 IJAF COc1ccc(C2=NN(c3nc(O)cs3)[C@H](c3ccc(Br)cc3)C2)cc1 169726257 PODILHWRRVMRLZ-KRWDZBQOSA-N 430.327 4.976 0 1 IJAF COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n([C@H]4CC[C@@H](O)CC4)c3n2)cc1 254119876 LRVSISWQSCNQKL-CALCHBBNSA-N 448.502 4.937 0 1 IJAF CC(=O)Oc1cc(OC(C)=O)cc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1 586993698 ZEEZLWVDKGIUKA-UHFFFAOYSA-N 439.423 4.669 0 1 IJAF Cc1ccc2c3c(cc([C@H]4C=C(C(=O)O)NN4c4ccccc4)nc13)-c1ccccc1C2=O 587096259 GIIBCQRLUCFZPK-HSZRJFAPSA-N 433.467 4.789 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@H](F)[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587332178 CKWTZLNITOLZMS-ROKPMTFOSA-N 445.462 4.608 0 1 IJAF COc1cccc(NC(=O)C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587333681 HWNHYLRYHCOFCX-ZCYQVOJMSA-N 435.451 4.686 0 1 IJAF COc1cc(OC)c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(OC)c1 587354624 VKWSEZUTBSOBFQ-RCZVLFRGSA-N 438.451 4.831 0 1 IJAF CCOc1ccc([C@H]2Oc3ccccc3[C@@]3(CC(=O)c4cc(C)cc(N)c4O3)C2=O)cc1 587412290 MSOLPHDBHDSWOP-BVAGGSTKSA-N 429.472 4.539 0 1 IJAF COc1ccc([C@@]2(Cc3cccnc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587587648 PEVFKQIJBBVYIA-RPLLCQBOSA-N 439.467 4.896 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCCC(=O)O)(c2cc(F)cc(F)c2)N1 587730243 JHELWRNGADXZHI-YBTHPKLGSA-N 442.275 4.899 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)COc1ccc(Cl)c(Cl)c1 587866436 DHPUGEGAJGVTAH-UHFFFAOYSA-N 446.212 4.999 0 1 IJAF CN1C(=O)C[C@H]2CN[C@](c3ccc(Cl)cc3)([C@@H]3CCCC[C@H]3C(=O)O)c3cccc1c32 963037537 YDEPXJBMWSFYCU-BKTKULQMSA-N 438.955 4.528 0 1 IJAF COc1cccc([C@@]2(CCc3cc(C)ccc3C)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963526213 NTNANSMBWPSOAX-LBNVMWSVSA-N 445.559 4.801 0 1 IJAF CCOC(=O)c1ncccc1[C@@H]1NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963816454 BFCVRCBAYBKJAS-QHCPKHFHSA-N 427.504 4.554 0 1 IJAF COc1cc2c(cc1OC)C(=O)[C@H](CC1CCN(Cc3ccc(O)c4ncccc34)CC1)C2 1232275751 BJXKNPYYQJEEKX-HXUWFJFHSA-N 446.547 4.615 0 1 IJAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(C)C)cc21 1857584905 KZFOTAFGNHMQAZ-UHFFFAOYSA-N 427.548 4.726 0 1 IJAF CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C[C@H]1CC[C@H]2N1 1857599927 GZBMWIOHSAGDGI-CZUORRHYSA-N 426.611 4.701 0 1 IJAF CNC[C@@H](OC(=O)COc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1)C(C)C 1857646878 XYMYVQSWGWAJFJ-RUZDIDTESA-N 427.585 4.889 0 1 IJAF CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)ccc2NCc2ccccc2)c2ccccc21 1857760391 YXVSLVZGQGBLMB-UHFFFAOYSA-N 427.460 4.864 0 1 IJAF Cc1ccc2c(c1)-c1c(c(=O)n(Cc3ccc(F)cc3)c3nncn13)C1(CCCCC1)C2 199230512 ZTWNXHSXKCXYMN-UHFFFAOYSA-N 428.511 4.812 0 3 IJAF CCOc1ccccc1-c1onc(-c2ccc(F)cc2)c1C(=O)N[C@H](CO)[C@H](C)CC 773468 AXEJRUMAUJIULZ-DNVCBOLYSA-N 426.488 4.683 0 1 IJAF CC(C)(C)c1noc(-c2cc(Br)ccc2F)c1C(=O)N[C@H]1CCCC[C@@H]1O 775495 CWGZEDUBEUATQP-GJZGRUSLSA-N 439.325 4.574 0 1 IJAF COC(=O)C(C)(C)CCCOc1cc(OCCCC(C)(C)C(=O)OC)cc(C(C)=O)c1 25977969 LSFHEUSZZQBENF-UHFFFAOYSA-N 436.545 4.606 0 1 IJAF CN(CCOc1ccc(C[C@H](OCc2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1 26247950 MVNGEUAUNZSXLM-DEOSSOPVSA-N 446.503 4.556 0 1 IJAF CCC(CC)c1nc2c(NCC(C)C)ncnc2n1CCCCOC(=O)C(F)(F)F 82178170 UQIKCIYOKGDLTM-UHFFFAOYSA-N 429.487 4.684 0 1 IJAF O=c1[nH]nc2c3c(cccc13)N[C@@H](c1ccc(CN3CCCC3)cc1)[C@H]2c1ccc(F)cc1 118629294 LMDYVMNOLJGYBG-NOZRDPDXSA-N 440.522 4.957 0 1 IJAF C[C@@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@@H](O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 118936860 PZNPHSFXILSZTM-JXAYXDNUSA-N 432.645 4.765 0 1 IJAF endogenous,in-man COc1ccc(-c2cc3ccc(OC)cc3c(=O)n2-c2ccc(OCCN(C)C)cc2)cc1 169348152 VSFJCHCLCDVPCM-UHFFFAOYSA-N 444.531 4.615 0 1 IJAF CCCCc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2cccc(CN(C)C)c2)cc1 199945023 NZJYJEBHJWAERL-UHFFFAOYSA-N 440.613 4.601 0 1 IJAF COc1cccc(COc2ccc(C(=O)O)c(O[C@@H](CCC(=O)O)c3ccccc3)c2)c1 207470938 RGBWVONKBMZHKJ-QFIPXVFZSA-N 436.460 4.957 0 1 IJAF CCc1ccc2nc(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)[nH]c2c1 586963762 OPTNXQOIFBJKOT-UHFFFAOYSA-N 425.945 4.910 0 1 IJAF CCCCNS(=O)(=O)c1ccc2nc(-c3cc(F)c(C)cc3Br)[nH]c2c1 587137862 PDRLMMMFAYISBP-UHFFFAOYSA-N 440.338 4.518 0 1 IJAF CCNC(=O)c1ccc(-c2ccc(Cc3nc4cc5c(cc4[nH]3)OCCCO5)cc2)cc1F 587147270 JNRFZZPGYOODTM-UHFFFAOYSA-N 445.494 4.871 0 1 IJAF CCOC(=O)Cc1ccc2nc(-c3cc(OC)cc(-c4ccc(C(=O)O)c(F)c4)c3)[nH]c2c1 587147670 XMFXISCMJRVKPG-UHFFFAOYSA-N 448.450 4.848 0 1 IJAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@H]2C[C@H]3[C@H](C(=O)O)[C@H]2C(=O)O)c1 587367693 ZBTXRACKXJEVMS-QBTDHISASA-N 429.428 4.643 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCNc1cccc(Br)c12 587548796 VOQJFZLBYVLUBF-KNQAVFIVSA-N 438.277 4.827 0 1 IJAF CC(C)(C)OC(=O)Nc1ncccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587575518 CPNQMUDFIZMGKA-GHTZIAJQSA-N 434.448 4.837 0 1 IJAF CCS(=O)(=O)c1c(Cl)cccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587606411 HWCKQZYINBWTHL-WIYYLYMNSA-N 444.892 4.542 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC1(c1ccccc1O)c1ccccc1O 587612800 WMSZCLJCAKVIBI-HSZRJFAPSA-N 426.424 4.709 0 1 IJAF O=C(c1cccc(Br)c1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587653820 MCUXBZZRKPIQNN-UHFFFAOYSA-N 441.231 4.793 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(Cc3ccc(Cl)cc3)nn2)N1 587699108 PMBWNGARNLLSQP-JEOXALJRSA-N 435.728 4.505 0 1 IJAF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OC(F)F 587714853 GZABQCIUIYKHNX-XYZCENFISA-N 446.263 4.830 0 1 IJAF COc1ccc2c(c1OC)[C@](C)(c1sc3snc(SC)c3c1N)N(C)[C@H](C)C2 962620447 HXPFRZKMCWOVKN-CFMSYZGJSA-N 435.640 4.819 0 1 IJAF COc1ccc2c(c1OC)[C@]1(C=C(c3cccc(O)c3)Oc3cc(O)ccc31)N(C)[C@H](C)C2 962645392 ZPAGLRMVOVOYBH-CHAGWJKLSA-N 445.515 4.669 0 1 IJAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](c2ccccc2)(c2cccc(F)c2)N1 962702731 SPDAPVLXTXPLNT-RBBKRZOGSA-N 433.376 4.874 0 1 IJAF COc1ccccc1[C@@H]1CC(=O)C[C@@]2(C1)c1cccc(F)c1CCN2[C@@H]1CCSC1 962716803 WFUMHFGSCQJWAC-GAKIBJFNSA-N 425.569 4.930 0 1 IJAF CN1C(=O)C[C@H]2CN[C@@](C)(c3cc(-c4c(Cl)cccc4Cl)no3)c3cccc1c32 963017084 BIKWRRVLYLTBJY-AMXDTQDGSA-N 428.319 4.965 0 1 IJAF COc1cccc2cc3c(nc12)[C@@H](C[C@H]1CC[C@H](NC(=O)OC(C)(C)C)CC1)NCC3 963050798 DAHOYLOJRXQCFH-NSISKUIASA-N 425.573 4.904 0 1 IJAF CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3C(=O)C[C@@]45OC[C@@]3(CC[C@]12C)[C@H]4CC[C@@H](O)C5(C)C 2356485394 FGMDCYOFHYPQLK-DGLTTWPYSA-N 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CCCC[C@@H](C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)O)[C@@]2(C)C[C@H]3[C@H](C)CO[C@]3(O)C[C@H]12 26472737 QPSWVYBJANGZBF-KDTUEABWSA-N 436.589 4.553 0 1 IJAF CCCc1c(OCc2ccc(C(=O)O)cc2OC)ccc(C(=O)Oc2ccccc2)c1O 27900531 OVJROURZACIIBO-UHFFFAOYSA-N 436.460 4.850 0 1 IJAF CCN(CC)C(=O)N1CCC(N[C@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 72101686 BKZFZZPWZOOKQZ-OAQYLSRUSA-N 434.506 4.706 0 1 IJAF COc1ccc(-c2nc3c(NCc4ccc(C)cc4)ncnc3n2C[C@H]2CCCO2)cc1 82179085 QYNITLZWEFQMCC-OAQYLSRUSA-N 429.524 4.601 0 1 IJAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4[C@H](O)C=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 137638709 TWZIEWLIAZSJHV-YEKQYFAOSA-N 430.629 4.685 0 1 IJAF O=C(O)Cc1ccc(F)c(-c2ccc(F)c3c2CN(C(=O)OCc2ccccc2)CC3)c1 144093538 CABXZICQJVTVGO-UHFFFAOYSA-N 437.442 4.954 0 1 IJAF C[C@@H]1[C@H]2Cc3cc(I)c(O)cc3[C@@]1(C)CCN2Cc1ccccc1 169340549 QNODZGKKBDKGDM-MMACOIQUSA-N 433.333 4.721 0 1 IJAF CN(Cc1ccccc1Cl)c1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1 203004401 BNLVKIRFYCJDHE-UHFFFAOYSA-N 433.741 4.873 0 1 IJAF 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SIRZFPSOOXUIHP-UHFFFAOYSA-N 441.260 4.544 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cc(Br)cc3nc(N)oc13)CC2=O 587459952 QZSINULAQPGBKS-HXUWFJFHSA-N 431.286 4.711 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1COc1ccccc1Br 587540141 LEQDQODVFXJCCG-OALUTQOASA-N 427.250 4.564 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccn1[C@H](C(=O)O)c1ccccc1 587574557 BPANBPLCLVAZEB-HWBMXIPRSA-N 441.439 4.571 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(Cc1ccc2ccccc2c1)C(=O)O 587604652 VAIQVZPPNCBCNJ-ATIYNZHBSA-N 426.424 4.573 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccccc1)[C@H]1CC[C@@H](C(=O)O)C1 587609278 OAIQGFDQDLOMBQ-LIAXDSPTSA-N 430.456 4.750 0 1 IJAF COC(=O)c1cc2c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)ccc(OC)c2o1 587617927 RISYLDPPVICHLE-RDPSFJRHSA-N 446.411 4.637 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)C(F)(F)F)(c2ccc(O)cc2)N1 587704273 IFDYFFXSMNNMGT-MLCYQJTMSA-N 446.238 4.593 0 1 IJAF O=C(CCCCCCCCc1cn(-c2cnc3ccccc3c2)nn1)NCc1cccnc1 653767886 AOANPAATCZLZDD-UHFFFAOYSA-N 442.567 4.800 0 1 IJAF CN1C(=O)C[C@H]2CN[C@H](c3ccccc3NC(=O)OCc3ccccc3)c3cccc1c32 963037840 YJZJUPRGADZNNK-AVRWGWEMSA-N 427.504 4.578 0 1 IJAF CCOc1cccc([C@@H]2NCCc3cnc4c(OC)cccc4c32)c1OCc1ccncc1 963041788 YSOOFMMDENFFRD-SANMLTNESA-N 441.531 4.851 0 1 IJAF CN(CCOc1ccc([C@@H]2NCCc3c(Cl)cc(Cl)cc32)cc1)c1cnccn1 963126274 WGWOOEFZNOGUEI-QFIPXVFZSA-N 429.351 4.534 0 1 IJAF C[C@]1(C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963189738 NEQCZDDZUMQFSQ-ZMPWHPEOSA-N 443.893 4.504 0 1 IJAF Clc1ccc(Cn2nccc2-c2ccc3nnn(-c4ccc5c[nH]nc5c4)c3c2)cc1 1857584753 BWRHSCDZSFIFTC-UHFFFAOYSA-N 425.883 4.862 0 1 IJAF CC(C)=CCCC(C)=CCc1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@@H](C(C)C)N2C 2356412841 DJJIOAVFYUVXOF-BKMJKUGQSA-N 437.628 4.897 0 1 IJAF C[C@@]12C(=O)Nc3cc(F)c(F)cc3C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1 61958710 WDICSUDVHFDUJU-RMVJEJMNSA-N 446.453 4.665 0 3 IJAF COc1c(-c2ccc3c(c2)OCO3)oc2c(OC)c(OCC=C(C)C)cc(OC)c2c1=O 14437096 VQXYWNMNFIVUBJ-UHFFFAOYSA-N 440.448 4.560 0 1 IJAF biogenic CC(=O)Nc1ccc(OCCCN2CCC(C(=O)c3nc4ccccc4s3)CC2)cc1 27856018 GXDCFPCXWURGAX-UHFFFAOYSA-N 437.565 4.619 0 1 IJAF CCCc1c(O[C@H](C)CC[C@H](C)Oc2ccc(-c3nnn[nH]3)cc2)ccc(C(C)=O)c1O 28395464 LZULPCCPFCYJLQ-JKSUJKDBSA-N 438.528 4.742 0 1 IJAF CCOC(=O)[C@@H](C(=O)O)[C@H]1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)ccc21 28565953 WJKHDMILMYVVAG-JTHBVZDNSA-N 449.503 4.565 0 1 IJAF O[C@H](CN1CCN(C/C=C/c2ccccc2)CC1)CN1c2ccccc2Oc2ccccc21 40860677 RYTCLXFCMJDUJD-NOENIZQJSA-N 441.575 4.622 0 1 IJAF CCN(C)[C@H]1CCN(C(=O)c2ccc(Cn3c(-c4ccccc4)nc4ccccc43)cc2)C1 45365415 RMWZNHNQKCWGGE-DEOSSOPVSA-N 438.575 4.918 0 1 IJAF Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(-c4csc(C)n4)s3)CC2)nc1 64548523 DRXUYHDTHVXOPG-UHFFFAOYSA-N 444.601 4.618 0 1 IJAF CCN(CC)C(=O)N1CCC(N[C@@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 72101685 BKZFZZPWZOOKQZ-NRFANRHFSA-N 434.506 4.706 0 1 IJAF Cc1ccccc1CN1[C@H](CC(C)C)COc2cc(Br)ccc2S1(=O)=O 72136933 AMEPPOBIDAHLSK-GOSISDBHSA-N 438.387 4.756 0 1 IJAF CCCCn1cc(C2=NS(=O)(=O)c3ccccc3N2)c2cc(Br)ccc21 73351246 FFFICHQFVVTOKB-UHFFFAOYSA-N 432.343 4.765 0 1 IJAF Cc1oc(-c2cnc(N3CCC(O)CC3)nc2-c2ccc(F)cc2)nc1-c1ccccc1 82164635 RBGMMTNWYJCKQA-UHFFFAOYSA-N 430.483 4.874 0 1 IJAF CC[C@H](C)C(=O)O[C@@H]1C=C(C(=O)O)[C@H](CCC2=CCOC2=O)[C@@]2(C)CCCC(C)(C)[C@H]12 85876126 LPMWOQSFSDZRAP-XOFBXQJHSA-N 432.557 4.681 0 1 IJAF biogenic CN(CCCC(c1ccccc1)c1ccccc1)[C@H](CCO)C(=O)NCc1ccccc1 96915166 DINGUEBHCAGFJR-HHHXNRCGSA-N 430.592 4.598 0 1 IJAF Clc1cccc(N2CCN(CC[C@H]3CC[C@H](Nc4ncccn4)CC3)CC2)c1Cl 100803093 FOQMHNUCQRZHMO-HDICACEKSA-N 434.415 4.966 0 1 IJAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H]1C[C@@H]2C[C@@H]([C@@H]1C)C2(C)C 104581580 PHWPRKHRMOUZGV-WOMFIZLGSA-N 444.660 4.706 0 1 IJAF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1cccnc1Cl 169695576 NTSDKOUHWRNOTR-RTBURBONSA-N 438.936 4.962 0 1 IJAF O=S(=O)(c1ccccc1)c1cc2ccc3c(cnn3-c3ccc(Cl)cc3)c2nc1O 473081787 DNBDNZARRIZPMM-UHFFFAOYSA-N 435.892 4.766 0 1 IJAF CCCn1cnc2cc(-c3nc4cc5c(cc4[nH]3)OCCCO5)cc(Br)c21 587002494 ADIGJBSMRROFCO-UHFFFAOYSA-N 427.302 4.913 0 1 IJAF Cc1ccc2c3c(c4c(nc13)[C@@]1(CS(=O)(=O)O)CC[C@@H]4C1(C)C)-c1ccccc1C2=O 587101403 GEGVAMQYJLMRAF-GKVSMKOHSA-N 433.529 4.797 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(O[C@H](C)C(=O)O)c(Br)c1)CC2=O 587457191 VWMHFFKFXFAMHM-NSPYISDASA-N 449.297 4.666 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1c(C(=O)OC)nn(-c3ccccc3)c1Cl)CC2=O 587460875 KQTAMXWPXHQMNH-SFHVURJKSA-N 440.883 4.677 0 1 IJAF CCCc1c(O)ccc2c1O[C@H]([C@H](CNC(=O)OC(C)(C)C)CC1CCOCC1)CC2=O 587471842 VJVPZLVEAJPONL-JTSKRJEESA-N 447.572 4.636 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCNc1ccc(Br)cc12 587548602 VFBBXJRWTUVGSJ-DENIHFKCSA-N 438.277 4.827 0 1 IJAF C[C@@]1(c2ccc(SCC(=O)O)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587557627 NZNAJZLONXXHRS-REWPJTCUSA-N 440.448 4.585 0 1 IJAF CCOC(=O)CCc1[nH]c2cc(F)ccc2c1CC(=O)c1ccc(Br)cc1 587632261 IJCJXYGZRLPFDM-UHFFFAOYSA-N 432.289 4.991 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2nc(Br)ccc2F)N1 587728300 RRXXELGFDGTVMP-VPTHRUTESA-N 432.106 4.683 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CN(C(=O)OC(C)(C)C)CC(C)(C)C2)N1 587758290 CTFXDLGUTPAJLT-LRTDBIEQSA-N 441.385 4.985 0 1 IJAF COc1ccc(OC)c(-c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)c1OC 587927571 WWFSEMGSJVQHCE-UHFFFAOYSA-N 447.207 4.917 0 1 IJAF COc1cc(O)cc(-c2cccc(-c3nc4ccc(S(=O)(=O)C(F)(F)F)cc4[nH]3)c2)c1 587932124 NIZHJQNCXXLELU-UHFFFAOYSA-N 448.422 4.905 0 1 IJAF COc1ccc(-c2cc(O)n(-c3c(Br)cccc3-c3cnn(C)c3)c2O)cc1 587936882 YSCXETWWMVCDOT-UHFFFAOYSA-N 440.297 4.727 0 1 IJAF CCN(c1ccc(Cl)c(C(=O)N(C)Cc2c(C)cc(C)nc2O)c1C)C1CCOCC1 653711595 WDZUNQLOTKLHKI-UHFFFAOYSA-N 445.991 4.643 0 1 IJAF CSc1cc(Br)ccc1[C@H]1N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962770901 UDBNBPXZCVUMQT-ZBFHGGJFSA-N 430.289 4.906 0 1 IJAF COc1cccc2cc3c(nc12)[C@@](c1ccc(F)cc1)([C@H]1CCC[C@@H](C(=O)O)C1)NCC3 963060717 WFLFOCJNXHRJPL-ZTEVPRNISA-N 434.511 4.663 0 1 IJAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@](Cc2ccncc2)(c2ccccc2)N1 963175718 MLUFKZSFZWUIHA-PGRDOPGGSA-N 446.856 4.839 0 1 IJAF CC1(C)OC(=O)N([C@H]2CC[C@H](NC(=O)n3ccc4cccnc43)CC2)[C@H]1c1ccccc1 1772597108 IMIJXCSAWMZCPP-ACRUOGEOSA-N 432.524 4.877 0 1 IJAF O=C(NCc1ncc(-c2ccc(Br)cc2)[nH]1)Nc1ccc(-c2cnc[nH]2)cc1 1857643508 VORFDXSSFSXPGT-UHFFFAOYSA-N 437.301 4.551 0 1 IJAF O=C(c1ccccc1F)N1CCN(c2nccc(Oc3cc(Cl)cc(Cl)c3)n2)CC1 1857747684 JCINGCRFAYEGSD-UHFFFAOYSA-N 447.297 4.677 0 1 IJAF COc1cccc(NC(=O)N2CCC[C@@H](N3CCC(Cc4ccc(F)cc4)CC3)C2)c1 13443595 KAGQMZHDWWRBEU-HSZRJFAPSA-N 425.548 4.785 0 1 IJAF COCCCC1=C(C(=O)O)[C@@H](c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21 13473465 ILXGDKSIYZRHDA-HSZRJFAPSA-N 426.465 4.601 0 1 IJAF COCCOCCOCCSc1cccc(CSc2nc3ccccc3[nH]2)c1C 27429781 BMCJSNFNOXKQHG-UHFFFAOYSA-N 432.611 4.935 0 1 IJAF COc1ccc(-c2cc(-c3ccc(O)cc3)nc(N3CCN(c4ccccc4)CC3)n2)cc1 28527433 LDGZEIBJIZNQKD-UHFFFAOYSA-N 438.531 4.851 0 1 IJAF O=C(NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)C1CCCCC1 28869750 DHRNJGBBGGOCDQ-UHFFFAOYSA-N 433.640 4.870 0 1 IJAF O=C1O[C@H](c2ccnc3ccccc23)CN1C1CCN(Cc2cc3ccccc3[nH]2)CC1 28892465 CPIBHOSTAJXYKE-VWLOTQADSA-N 426.520 4.874 0 1 IJAF CCCNC(=O)N(C1CC1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 49017699 CTGVHCTYDMPYSW-LPMWSONSSA-N 429.649 4.802 0 1 IJAF C[C@H](CNc1ncnc2c1nc(-c1cccnc1)n2CCN1CCCCC1)c1ccccc1 82188092 XNUSIZJBJLEKCZ-HXUWFJFHSA-N 441.583 4.590 0 1 IJAF CN1c2ccc(-c3ccc(F)cc3)cc2[C@H]2[C@H](CCN2C(=O)c2ccc(F)cc2)[C@@H]1CO 95798360 YORGANARHRCIOL-IEZKXTBUSA-N 434.486 4.646 0 1 IJAF CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccsc2Br)C(=O)O)=N1 96908787 XAIGXXBVAAGPCS-AWEZNQCLSA-N 441.778 4.531 0 1 IJAF Cc1ccc(C(c2c(O)oc3ccccc3c2=O)c2c(O)oc3ccccc3c2=O)cc1 103639872 UJDZDXXMUXSUHA-UHFFFAOYSA-N 426.424 4.799 0 1 IJAF CS(=O)(=O)N(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1C=O 115229270 FMDCOPOKFLTIMX-UHFFFAOYSA-N 431.432 4.838 0 1 IJAF CSc1nn(-c2ccc(Br)cc2)c2cc(OCC3CCNCC3)ccc12 169706039 BKKGMPPOUPLSGF-UHFFFAOYSA-N 432.387 4.888 0 1 IJAF COc1cc(-c2nc(N3CCC[C@@H](C(F)(F)F)C3)n(C(C)C)n2)ccc1-n1cnc(C)c1 299826119 XNKHIBYSODZCIY-QGZVFWFLSA-N 448.493 4.807 0 1 IJAF COc1ccc2c(c1)CC[C@@](N)(c1nc3cc(OCC(C)C)c(Br)cc3[nH]1)C2 587246889 JMBPCEVWEAGCKP-QFIPXVFZSA-N 444.373 4.712 0 1 IJAF Cn1ccnc1C[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345354 ZGMBLVXJPOSCLO-AHWVRZQESA-N 428.463 4.762 0 1 IJAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(Br)c1O 587542863 YUKYIQZBTPTOIH-LAUBAEHRSA-N 443.249 4.572 0 1 IJAF Cc1ccc(NC(=O)[C@H](N=O)[C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)c1 587575741 CWAKBAJFHRTOND-PBXXJUDPSA-N 446.459 4.503 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cnc3ccccc3c2C(=O)O)N1 587777291 GONNLSJFRCTJHT-MQJDWESPSA-N 429.289 4.632 0 1 IJAF Cc1ccc(-c2noc(C[C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)n2)cc1 587796847 QUDFLTUPPZFIFV-LRTDBIEQSA-N 430.321 4.939 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@@H]1CCN1Cc1ccccc1 587867066 UYIMXFMFDFJBDJ-FQEVSTJZSA-N 429.442 4.882 0 1 IJAF COc1cccc([C@H](C)Cc2nc3c(I)cnc(Cl)c3[nH]2)c1 587929579 BYPNTIMFKIGPIK-SECBINFHSA-N 427.673 4.571 0 1 IJAF CCCCNS(=O)(=O)c1ccc2nc([C@H](C)c3ccc4cc(OC)ccc4c3)[nH]c2c1 587933988 CTUQMXQMWBRYGJ-MRXNPFEDSA-N 437.565 4.955 0 1 IJAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OC(=O)C5CCNCC5)CC[C@@]43C)[C@@H]1Cc1snnc12 653697116 PWJFIZVZQUEUQO-VYOJVZESSA-N 443.657 4.506 0 1 IJAF O=C(CSc1nc2ccccc2nc1Cc1ccccc1)NC(=O)Nc1ccc(F)cc1 653817107 AIKSEEHGHQJALE-UHFFFAOYSA-N 446.507 4.800 0 1 IJAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2cccc(-c3ccc(F)cc3)n2)N1 962714531 PCMGERLBOCFNIT-PMACEKPBSA-N 434.364 4.734 0 1 IJAF CC(C)(C)OC(=O)C[C@@]1(C2CCC2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963198956 VFBCSJHIXIPLDH-UZLBHIALSA-N 447.881 4.685 0 1 IJAF CSC(=C[C@]1(c2ccc(Cl)cc2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21)SC 963527932 RGGFCEIJHUXICX-HRAATJIYSA-N 435.998 4.764 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C)c1c(OC)ccc(Br)c1Cl 963636159 PYFDWWFGMBNJEU-PRWKNARSSA-N 440.765 4.926 0 1 IJAF CC(C)[C@@H](O)C(=O)Nc1cccc(C(=O)c2ccc3c(/C=C/c4ccccc4)[nH]nc3c2)c1 1772611373 SPRIECOJACNPLG-IGQYLQMFSA-N 439.515 4.920 0 1 IJAF C=CC(=O)N1CC[C@@H](n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C)ccc32)C1 1772622927 DKAMNULQDZQMQN-QGZVFWFLSA-N 442.441 4.575 0 1 IJAF COc1cc2c(cc1OC)-c1nc(NC(=O)C3CCN(Cc4ccccc4)CC3)sc1C2 1857534177 CDJTVXPWJGTXSN-UHFFFAOYSA-N 449.576 4.582 0 1 IJAF CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc([C@H](O)C(F)(F)F)cc4)n3)c2c1 1857757329 FJJYLFOCODVIDG-NRFANRHFSA-N 427.430 4.899 0 1 IJAF Cc1ccc(-n2nc(C)c3c(C)cc(=O)n(CC(=O)Nc4cc(Cl)ccc4C)c32)cc1 8604470 KBFZMBQOXHBSKS-UHFFFAOYSA-N 434.927 4.713 0 1 IJAF O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3ccc(F)cc23)CC1 13538337 QSDJSMXNMTWOCH-UHFFFAOYSA-N 443.482 4.915 0 1 IJAF CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccccn3)[nH]c(=O)c12 13585171 FTSLMUFPQVHTAG-UHFFFAOYSA-N 434.714 4.617 0 1 IJAF CCNC(=O)c1ccc(C(=C2C[C@@H]3CC[C@H](C2)N3Cc2c[nH]cn2)c2ccccc2)cc1 26187541 FFDISJYZGRAPGO-PLQXJYEYSA-N 426.564 4.788 0 1 IJAF O=C(C[C@H]1c2ccccc2N=C(N2CCOCC2)N1c1ccccc1)OCc1ccccc1 26993604 YUFISOYCXRTFOG-VWLOTQADSA-N 441.531 4.701 0 1 IJAF O=C(COc1ccc(C(=O)Nc2cccc(F)c2)c2ccccc12)Nc1cccc(O)c1 28367976 HPHJZPPKFVOXLK-UHFFFAOYSA-N 430.435 4.954 0 1 IJAF CCN1C(=O)[C@H](C)Oc2cc(C)c(-c3cc(/C=C/C(=O)O)ccc3OC(F)(F)F)cc21 28952502 WDEIYCPPGYCBAL-CFNZNRNTSA-N 435.398 4.792 0 1 IJAF Cc1c(NCc2ccc(F)cc2)nc(-c2ccc(S(C)(=O)=O)cc2)nc1C(F)(F)F 29131956 LUQJBJOLCWRJMQ-UHFFFAOYSA-N 439.434 4.626 0 1 IJAF NC[C@@H](NC(=O)c1cc(-c2cccnc2)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1 40405077 UBUQHYCGGSQUBW-OAQYLSRUSA-N 439.544 4.783 0 1 IJAF CC[C@@H](C)CCNC(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1 96922835 CTJZVNCNYLDUQI-MRXNPFEDSA-N 434.565 4.512 0 1 IJAF CC(C)[C@@H](C)[C@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 119268274 SBSXXCCMIWEPEE-ZYHQBPDMSA-N 448.688 4.835 0 1 IJAF in-man Cn1c(=O)ccc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc43)cccc21 143416691 VVXFKPXFBKMCMZ-QGZVFWFLSA-N 447.869 4.515 0 1 IJAF Cc1cc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](CCN)CNC3=O)ccc1F 207234597 USZMAOOUNPYUGA-INIZCTEOSA-N 447.432 4.802 0 1 IJAF Brc1cccc([C@@H]2C[C@@H](c3ccccc3Br)N3NN=NC3=N2)c1 221961802 RCAPLHGMKCGGHB-GJZGRUSLSA-N 435.123 4.941 0 1 IJAF COc1cc2ccc(=O)oc2c(OC)c1OC[C@]1(C)[C@@H](C)CC=C2[C@H]1CC[C@H](O)C2(C)C 238763488 ZHXXIJSSOFKSHT-VIOYOKNYSA-N 442.552 4.959 0 1 IJAF COc1cc(OC)c2c(-c3ccc(Cl)cc3)c[nH]c2c1C(=O)C(=O)N1CCCCC1 299858320 DPWKAPGHWZXPMZ-UHFFFAOYSA-N 426.900 4.701 0 1 IJAF O=C(c1ccc(-c2nccs2)cc1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 473114696 OYPJPPZEZGMTPQ-UHFFFAOYSA-N 446.359 4.715 0 1 IJAF CCCCCOc1cc2nc(-c3cccc(S(C)(=O)=O)c3)[nH]c2cc1Br 586927188 UEBYBMYYUQDYQU-UHFFFAOYSA-N 437.359 4.965 0 1 IJAF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4cc5c(cc4[nH]3)OCCCO5)c2)cc1 586931630 ZZCLPTRMNBGJTL-UHFFFAOYSA-N 449.532 4.525 0 1 IJAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)cc1 586941679 VCLDTBSECVZNQJ-VOTSOKGWSA-N 429.851 4.634 0 1 IJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc(F)c(F)c(F)c3[nH]2)C[C@H]2CCCC[C@H]21 586959495 LEGSFAYMARENKD-JLZZUVOBSA-N 435.471 4.675 0 1 IJAF Cc1cc2nc(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)[nH]c2cc1C 586962734 ADNWHJFEOYMXFS-UHFFFAOYSA-N 425.945 4.964 0 1 IJAF Cc1nc2ccc(O)c3c2c(c1CCCN1C(=O)c2ccccc2C1=O)-c1ccccc1C3=O 586987736 DNAZEXLYXWXIGT-UHFFFAOYSA-N 448.478 4.689 0 1 IJAF CCCOc1cc2nc([C@@H]3CSCN3C(=O)C(C)(C)C)[nH]c2cc1Br 587040726 AYUKTDXQALUXHQ-AWEZNQCLSA-N 426.380 4.734 0 1 IJAF CC(C)(C)C(=O)N1CSC[C@H]1c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1 587043723 UWJWGUJCQIGCTQ-LBPRGKRZSA-N 436.297 4.964 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(Cl)cc1)(c1cccc(S(C)(=O)=O)c1)O2 587409535 MAYQOSRRTUPRHX-HSZRJFAPSA-N 441.936 4.543 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)[C@@H](c2ccccc2)Oc2cc(OC)ccc21 587478769 IEMHYBALLGTEHY-SHQCIBLASA-N 444.483 4.917 0 1 IJAF CN(C)/C=C1\C[C@H](NC(=O)OC(C)(C)C)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587514953 YSGJOEHWZFMAKI-FKYVTMTLSA-N 440.584 4.792 0 1 IJAF COc1ccc([C@]2(CCCCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587599182 DEJYXZSOLKCMAO-OZXSUGGESA-N 448.471 4.903 0 1 IJAF COC(OC)c1c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccnc1Cl 587704209 IRYUWROCRBWMNL-JDNHERCYSA-N 429.717 4.552 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(OCCCC(=O)O)c2)N1 587798449 XZMMSOGCXOXZTO-LRTDBIEQSA-N 436.321 4.630 0 1 IJAF COC(=O)c1sc2ncc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cc2c1C 587860039 ZLRMCYHYVBOZGZ-VVVCHXIZSA-N 449.345 4.917 0 1 IJAF COc1ccc2c(c1OC)[C@](C[C@H](C)CC(=O)O)(c1ccc(C)c(C)c1)N(C)[C@@H](C)C2 962626627 MOVPHAMALSXVRG-RUHBRDOYSA-N 425.569 4.942 0 1 IJAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2sccc2Br)N1 963196183 RYRLXLXFCRIERH-JOYOIKCWSA-N 440.668 4.871 0 1 IJAF COc1ccc([C@@H]2CC(c3ccc(OCC4=NCCO4)cc3)=NN2c2ccccc2)cc1 1772629954 SACQQFJCNSFBEB-VWLOTQADSA-N 427.504 4.858 0 1 IJAF C[C@H](NC(=O)c1ncc[nH]1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@H](F)C2)cc1 1772640294 NJWWEIAHMHOLCD-BXKMTCNYSA-N 448.542 4.716 0 1 IJAF CN1Cc2c(C3=CC[C@@H](N4CCC[C@H]4C(=O)O)CC3)[nH]c3nccc(c23)-c2cc(F)ccc21 1772645254 KDNCPLRMCCZRCQ-VGSWGCGISA-N 446.526 4.804 0 1 IJAF COc1ccc(S(=O)(=O)Nc2ccccc2Sc2ncnc3scc(C)c23)cc1 1857610960 BQWDKOFJPDSUOF-UHFFFAOYSA-N 443.575 4.960 0 1 IJAF O=C(O)Cc1cnc(NC(=O)c2ccc(CNc3ccccc3C(F)(F)F)cc2)s1 1857656476 QGYVBIBXWFZNHR-UHFFFAOYSA-N 435.427 4.653 0 1 IJAF N[C@H]1CC[C@H](N=c2nc3c(ncn3C3CCCCC3)c(Nc3ccc(Cl)cc3)[nH]2)CC1 1857758897 KHPLNOKXJGFVAI-SAABIXHNSA-N 439.995 4.832 0 1 IJAF Cc1ccc(CCNC(=O)[C@H]2CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)=NO2)cc1 13478279 PHZIMKCBCOAPRD-GOSISDBHSA-N 444.375 4.885 0 3 IJAF CC(C)C[C@@H](N)c1csc(NC(=O)c2cc(C(C)(C)C)nn2Cc2ccccc2)n1 61930099 ZITBWMCZNALKCN-QGZVFWFLSA-N 425.602 4.984 0 3 IJAF CCCCCCC1=NO[C@@H](c2ccccc2OCC)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4275080 DEJGXJFXOMEUSB-CAOCKLPOSA-N 438.568 4.949 0 1 IJAF COc1cccc(OC)c1-c1ccc(C[C@H](Nc2ccc(C(F)(F)F)cn2)C(=O)O)cc1 13439322 VSBVRUFXHYLPLE-KRWDZBQOSA-N 446.425 4.892 0 1 IJAF CCCCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(C)c2)C1=O 16043162 MFKUYGGSTLGCGH-ZEQKJWHPSA-N 429.564 4.742 0 1 IJAF biogenic O[C@H](c1ccc(Cl)cc1Cl)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl 26010071 PXKAVCFCMOQTOO-SJORKVTESA-N 433.122 4.513 0 1 IJAF COC(=O)c1cccc(COc2ccc3cc([C@H]([C@H](C)N(C)C)n4ccnc4)ccc3c2)c1 28340102 FHATZVOKYMKNGI-SIBVEZHUSA-N 443.547 4.941 0 1 IJAF CN(CCOc1ccc(-c2ccccc2Cl)cc1C(=O)c1cccs1)CC(=O)O 28958280 IIULDAWPHJDHLS-UHFFFAOYSA-N 429.925 4.695 0 1 IJAF C[C@@H](O)[C@@H](C)OC(=O)[C@@H]1C[C@H]2c3cccc4c3c(cn4C3CCCCCC3)C[C@H]2N(C)C1 29488932 RPRVYTFKQFZVOD-OWYLXVTPSA-N 438.612 4.809 0 1 IJAF Cc1cc(C(N)=O)nn1-c1cccc(-c2ccccc2OCC(F)(F)C(F)(F)F)c1 58583110 BFWPDNNDVKHNDH-UHFFFAOYSA-N 425.357 4.523 0 1 IJAF O=C1CCN([C@@H](C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c2ccccc2)CC1 71329588 GHOSGFHCZAAAGH-XMMPIXPASA-N 446.934 4.916 0 1 IJAF COc1cc2nc(N3CCN(C4CCCCC4)CC3)nc(NCCC(C)C)c2cc1OC 82131153 LAOQBDDMJMEEFB-UHFFFAOYSA-N 441.620 4.560 0 1 IJAF CC[C@H](Nc1ncnc2[nH]cnc12)c1cc2cccc(C)c2c(=O)n1-c1c(F)cccc1F 88346063 YTQXASSUPKUNMF-KRWDZBQOSA-N 446.461 4.807 0 1 IJAF CCOC(=O)[C@]1(C)C(c2ccccc2)(c2ccccc2)[C@@]12C(=O)N(c1ccccc1)N=C2C 95556254 PULZNJGOXPOSFT-SVBPBHIXSA-N 438.527 4.965 0 1 IJAF C[C@@H](c1ccccc1)N1C[C@H]2[C@H](NC(=O)[C@](O)(c3ccccc3)C3CCCCCC3)[C@H]2C1 101120212 LRNJBUPZDCHNPN-DHXRDMNESA-N 432.608 4.652 0 1 IJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2ccco2)C1 114099977 QJIVZTDQGKRPPK-LJQANCHMSA-N 446.975 4.601 0 1 IJAF COc1cccc(CCNC(=O)c2cccnc2Oc2ccc(Nc3ccccn3)cc2)c1 148273813 AUKOMGPUHURHJG-UHFFFAOYSA-N 440.503 4.994 0 1 IJAF CC(C)c1ccc(C(=O)C[C@H](C(=O)NC2CCCCC2)N2CCOCC2)c(C(C)C)c1 169333838 HFNNTECORZLVNK-XMMPIXPASA-N 428.617 4.656 0 1 IJAF COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1Cn1c(C)nnc1C1CC1 299828966 SPLBIWQRJNFCJW-UHFFFAOYSA-N 445.441 4.834 0 1 IJAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(OC(F)(F)F)cc2[nH]1 586935614 FLBPDMASUOYJGU-INIZCTEOSA-N 447.866 4.791 0 1 IJAF Brc1nccc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c12 586964934 BQNCIEAJZVNCIP-UHFFFAOYSA-N 441.358 4.530 0 1 IJAF CC(C)(C)OC(=O)Nc1cnc(-c2nc3c(Cl)ncc(Br)c3[nH]2)s1 587023863 VTBMGAFUODPWQJ-UHFFFAOYSA-N 430.715 4.844 0 1 IJAF CCOC(=O)C[C@@H](C(=O)OCC)c1c(C)nc2c(C)ccc3c2c1-c1ccccc1C3=O 587097329 LKPFJKHHKDRJTK-LJQANCHMSA-N 431.488 4.663 0 1 IJAF O=S(=O)(Nc1ccsc1-c1nc2c(Cl)cnc(Cl)c2[nH]1)c1ccc(F)cc1 587170915 VVZLSTCFAJSSOX-UHFFFAOYSA-N 443.312 4.933 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C[C@@H](C)CC(=O)O)(c1ccc(Br)cc1)O2 587374907 ZWZCNCMMASPFTE-ZSEKCTLFSA-N 432.314 4.701 0 1 IJAF CCOC(=O)c1c([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c(C)n(Cc2cccs2)c1C 587414822 WEHHFOHQZIZHSX-FQEVSTJZSA-N 438.549 4.989 0 1 IJAF CCCc1c(O)ccc2c1O[C@](c1ccc(Cl)cc1)(c1c[nH]c(C(=O)O)c1)CC2=O 587463720 XNEJYSXCAQDDAP-HSZRJFAPSA-N 425.868 4.933 0 1 IJAF O=C1C[C@H](CCOc2cccc(I)c2)Oc2c1ccc1c2CCCC1 587505533 MTKXGAHJINUWGO-KRWDZBQOSA-N 448.300 4.973 0 1 IJAF O=C(O)c1ccc([C@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1C(=O)O 587529218 LQCUJDJBXNUQDC-HHHXNRCGSA-N 442.467 4.871 0 1 IJAF O=C1C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Cl)cc(Cl)c2O1 587551457 FOFAZUGNEWNIPU-AVRDEDQJSA-N 443.238 4.865 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc3c(cc2Br)OCO3)N1 587677869 IVGQNRXTRXFPMO-WNWIJWBNSA-N 443.110 4.703 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2c(C(F)(F)F)nn(C)c2Cl)N1 587723824 YDOZXGLCQDLRJB-NZFNHWASSA-N 440.666 4.792 0 1 IJAF COc1ccc(C(=O)C[C@]2(C(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587723852 YHTIBANODMDSFT-GIPWTMENSA-N 442.275 4.864 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccn2-c2ccc(C(=O)O)cc2)N1 587754275 LGBPSSBLYRKBNZ-YUNKPMOVSA-N 429.289 4.701 0 1 IJAF CCCN1CCN(c2ccccc2[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)CC1 587766478 NKXGZMPKXWUOIA-WAIKUNEKSA-N 446.408 4.744 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)N1 587770995 DRJDRKYLHDJJMJ-VEVIJQCQSA-N 427.358 4.811 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)N1 587774906 QLSFOCSDONBVSX-QOOLHDSKSA-N 439.369 4.595 0 1 IJAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@H](c3csc(-c4cccc(F)c4)n3)N12 962649579 XTDQJIIIYPGKFY-YKSBVNFPSA-N 433.508 4.685 0 1 IJAF CC1=C[C@]2(C(C(=O)O)=NN1c1ccccc1Cl)c1c(F)cccc1C[C@H]1CCCN12 963092201 KABXMEXOIDEXQJ-WAIKUNEKSA-N 425.891 4.560 0 1 IJAF CCC(CC)[C@]1(c2c[nH]c(C(=O)NCc3ccncc3)c2)NCCc2cc(Cl)ccc21 963390879 OBRJZIOPKAYXHX-RUZDIDTESA-N 436.987 4.819 0 1 IJAF Cc1ccc(C(=O)Nc2cccc(C(C)(C)C)c2)cc1-c1cc(N2CCOCC2)ncn1 1772642008 MVCIEOOXCBYSMB-UHFFFAOYSA-N 430.552 4.838 0 1 IJAF CCOc1ccc(-c2onc(-c3ccccc3Cl)c2C(=O)NCC(C)(C)CO)cc1 774753 ZJJQKUUCKMZTSD-UHFFFAOYSA-N 428.916 4.809 0 1 IJAF CS(=O)(=O)c1ccc2c(c1)c1c(n2Cc2ccc(Cl)cc2)[C@H](CC(=O)O)CCC1 3795633 OKONXEMKRUEWBR-HNNXBMFYSA-N 431.941 4.641 0 1 IJAF Cc1cnc(C)c(-c2cccc3c2O[C@H](CNC(=O)C2(c4ccc(Cl)cc4)CC2)C3)n1 11976364 UBZKESDABXLPSW-FQEVSTJZSA-N 433.939 4.565 0 1 IJAF O=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc([C@@H]5CCC(F)(F)C5)cc4)n3)cc2)C1 13673906 QIPIWIXFCSCVEI-LJQANCHMSA-N 439.462 4.823 0 1 IJAF Nc1cccc(/C=C/CN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c1 22860061 XZSZYYVAROMVEL-CSKARUKUSA-N 427.592 4.706 0 1 IJAF O[C@@H](CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1cccs1 22927432 OQYPLENQYOPPFV-DEOSSOPVSA-N 436.621 4.595 0 1 IJAF CC(C)NC[C@H](O)COc1ccc2c(=O)c(-c3ccccc3)c(-c3ccccc3)oc2c1 27880316 CYLMBWSELUBUDY-NRFANRHFSA-N 429.516 4.865 0 1 IJAF O=C(NCCCN1CCN2c3ccccc3CC[C@H]2C1)c1ccc(-c2ccccc2)cc1 28344328 BBOSHAAVWWFNEP-SANMLTNESA-N 425.576 4.611 0 1 IJAF O=C(c1ccc(CN2CCCCC2)cc1)N(CCc1ccccc1Cl)[C@H]1CCOC1 28823650 JFFXOTJSGWCHKR-QHCPKHFHSA-N 426.988 4.800 0 1 IJAF CC[C@@H]1CN2CCc3c([nH]c4cccc(OC(C)C)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC 29566605 RATRMFFXHMSPAB-OQXYHWGWSA-N 426.557 4.604 0 1 IJAF Cn1nc(-c2cccc(CNCCc3cccs3)c2)c2cnc(NC3CCCC3)nc21 45194439 HFALDDHQVUYYTR-UHFFFAOYSA-N 432.597 4.779 0 1 IJAF O=C1NCCCC[C@H]1N(Cc1cccc(Oc2ccccc2)c1)C(=O)c1ccc(F)cc1 45373702 CRLOHKYMGUEUNW-XMMPIXPASA-N 432.495 4.929 0 1 IJAF CCn1nc(C)c2c1CCN([C@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1ccc(C)cc1 49032996 YVQBKJZIAAENQZ-BVAGGSTKSA-N 430.596 4.539 0 1 IJAF O=C(CN(C(=O)c1ccc(N2CCCC2)cc1)C1CCCCC1)Nc1cc(F)cc(F)c1 72127869 AOMIINKUZDISBC-UHFFFAOYSA-N 441.522 4.979 0 1 IJAF COc1ccc(Oc2nc(NCc3ccc(F)cc3)nc(N3C[C@H](C)C[C@@H](C)C3)n2)cc1 82066016 JUIOPOXVOLBAKE-IAGOWNOFSA-N 437.519 4.906 0 1 IJAF CCN(CC)CCOc1ccc(Nc2ncc3ccc(=O)n([C@H]4C[C@@H]5CC[C@@H]4C5)c3n2)cc1 100372650 DHOSGLXAUZKCBJ-PWHSHALESA-N 447.583 4.617 0 1 IJAF CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1C[C@@H]2CC[C@@H](C1)N2C 101732902 AFQWTODAHLZPFL-UYMSMYNYSA-N 434.367 4.760 0 1 IJAF COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OC[C@@H](C)O 116449852 WIGYXHWRDRMKSN-CYBMUJFWSA-N 442.924 4.536 0 1 IJAF O=C(c1ccccc1-c1cccs1)N1CC[C@H]2CN(c3cnc4ccccc4n3)[C@@H]2C1 116826482 FKBFJEQPIKTRPN-HTAPYJJXSA-N 426.545 4.709 0 1 IJAF O=C(c1cc(-n2ccc3cc(Br)ccc32)c(O)cc1O)N1Cc2ccccc2C1 169343537 OSCAYXJQHIGJHI-UHFFFAOYSA-N 449.304 4.960 0 1 IJAF Cc1cc(N2C(=O)C(=O)[C@@H](C(=O)c3ccco3)[C@H]2c2cccc(Oc3ccccc3)c2)no1 169689255 XGCAMOUVZSSKQL-FGZHOGPDSA-N 442.427 4.524 0 1 IJAF CN(CCC(=O)O)C(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncnc3)=CC[C@@H]12 205160566 MQGMVMDIHHAANG-FQUWXVCBSA-N 445.563 4.573 0 1 IJAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)F)n1)c1cc(-c2ccc(Cl)cc2)on1 221917375 GQYRXSSAUNIXGN-BFQNTYOBSA-N 431.855 4.641 0 1 IJAF CN(C)[C@@]12CCN(CC(N)=O)[C@@H]([C@H](c3ccc(Cl)cc3)C1)[C@@H](c1ccc(Cl)cc1)C2 253664614 CVIGCSYDCXORNJ-NDFUXWATSA-N 446.422 4.515 0 1 IJAF Cc1cc(-c2nc3c(C)cc(Br)cc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587126366 YNJNIWXUIXLYHT-UHFFFAOYSA-N 448.264 4.871 0 1 IJAF CC(C)OC(=O)C1(c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)CC(F)(F)C1 587130400 JKFGBXUAEUQWSN-UHFFFAOYSA-N 441.194 4.963 0 1 IJAF Clc1ccc(I)cc1-c1nc2cc(Br)cnc2[nH]1 587183502 WOVSVVNCBUBVLQ-UHFFFAOYSA-N 434.462 4.645 0 1 IJAF Cc1nc2cccc3c2c(c1[C@@H](c1ccccc1)[C@@H]1C(=O)Oc2c(O)cccc2C1=O)CC3 587216728 KRRXJLKEIVHOEK-RPBOFIJWSA-N 435.479 4.897 0 1 IJAF COc1nc(N2CCCC2)ccc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587347195 TYMUIQCXFXJAGT-BVAGGSTKSA-N 448.494 4.809 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(C(F)(F)F)ccc1N(C)CC(=O)O)CC2=O 587464540 SHLNRVPBKJYYBG-LJQANCHMSA-N 437.414 4.591 0 1 IJAF CCCc1c(O)ccc2c1O[C@H]([C@H]1[C@@H](C)CN(C(=O)OC(C)(C)C)CC1(F)F)CC2=O 587466921 QJJNWKFTCLPCOF-FASAQXTFSA-N 439.499 4.817 0 1 IJAF COCCCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OC 587595978 MLBNXNATMUUQRJ-DHLKQENFSA-N 436.460 4.519 0 1 IJAF COc1cc(Br)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1O 587678596 OUZIXOOKDBBRNG-CQLKUDPESA-N 445.126 4.689 0 1 IJAF COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(Br)c1O 587681970 YVEIVCQPFXYOOO-VPTHRUTESA-N 445.126 4.689 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCNc3c(Br)cccc32)N1 587683945 PRJGYKXGPMGRHI-XTZNXHDOSA-N 440.154 4.944 0 1 IJAF COc1ccccc1C(=O)C[C@@]1(C(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587717287 FMWFJSHPCMJQGZ-BIBXISHDSA-N 442.275 4.864 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/N(C)C)(c2cccc3ncoc23)N1 587742120 QBWKWAUPWMLXDQ-ZBGYOGMJSA-N 430.321 4.583 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(NC(=O)NC3CC3)cc2)N1 587744628 RZRYYDSAQJWFPV-QKVFXAPYSA-N 432.337 4.670 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2cccnc2C(=O)O)N1 587772380 NQRHSLYQFMTREC-MCMMXHMISA-N 441.300 4.508 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cnn(-c2ccccc2)c1 587867135 WAENBPRRPMVLSL-UHFFFAOYSA-N 426.398 4.842 0 1 IJAF CC(C)c1nn(C)c2c1[C@@]1(CCCC(=O)[C@@H]1CC(=O)c1ccc(Cl)cc1Cl)NCC2 962907751 IPMWVLLVAJOLKN-HJPURHCSSA-N 448.394 4.834 0 1 IJAF FC(F)(F)c1cccc2c1[C@H](C1CCN(Cc3cccnc3)CC1)NCC21CCOCC1 962958245 PHAUJEJARLOYRN-QHCPKHFHSA-N 445.529 4.705 0 1 IJAF Cc1cccc([C@@]2(c3ccc(CN4CCSCC4)cc3)NCCc3ccc(O)cc32)c1 963344158 ZQFPKWRERFYGDL-HHHXNRCGSA-N 430.617 4.687 0 1 IJAF COc1cc([C@H]2Oc3cc(C)c(C)cc3[C@]3(NCCc4cccc(Cl)c43)C2=O)ccc1O 963391215 QHBJQYKDVIUEAS-AOYPEHQESA-N 449.934 4.763 0 1 IJAF Cc1cc2c(cc1O)[C@@H](c1cc(Cl)ccc1OCc1cccc(F)c1)N[C@H](C(=O)O)C2 963547382 BKFAMFKKGVUWSI-REWPJTCUSA-N 441.886 4.760 0 1 IJAF O=C(O)c1ccnc2cc([C@H](OCCCN3CCCCC3)c3ccccc3Cl)[nH]c12 1772625391 MNARMTUGWVPRGA-JOCHJYFZSA-N 427.932 4.897 0 1 IJAF CC(C)(C)OC(=O)NCCCC(=O)O[C@H](Cn1ccnc1)c1ccc(Cl)cc1Cl 1857549299 IHOPDSRNUUYNNJ-QGZVFWFLSA-N 442.343 4.779 0 1 IJAF CCc1nnc2n1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)[C@@H]2c1ccccc1 1857569770 ACIARRDYJJFASA-GOSISDBHSA-N 434.849 4.758 0 1 IJAF COc1ccc2c(c1OC)-c1cc(ccc1O)C=CC(=O)O[C@H]1C[C@@H]3CCCCN3[C@H]2C1 2356440944 XIBIBQUUXNVTKE-WFXMLNOXSA-N 435.520 4.704 0 1 IJAF COc1ccc(/C=C/C(=O)Nc2ccc(C34C[C@@H]5C[C@@H](CC(O)(C5)C3)C4)cc2)cc1OC 12558367 ZELMMSPIUCEQGT-XQCVQMOFSA-N 433.548 4.938 0 1 IJAF N#Cc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3c(-c3ccc4ccccc4c3)ccc2=O)cc1 25429886 ZEWZFWPMPRWGSE-NLFFAJNJSA-N 445.522 4.800 0 1 IJAF biogenic COc1ccc2c(c1)CC[C@@H]([C@@H]1CC[C@H](OC(C)=O)[C@@]1(C)CC(=O)NCc1ccccc1)C2 28363001 LYFMJNCAIUZPQQ-XAUNCYBDSA-N 449.591 4.855 0 1 IJAF COc1ccc([C@H]2C[C@](O)(c3cccc(Cl)c3)[C@H]3C(=O)Nc4ccccc4C(=O)[C@H]23)cc1 40764020 RAYRLBNTHALQOG-DNRBGDKYSA-N 447.918 4.791 0 1 IJAF CC(=O)CCCCC[C@H](NC(=O)CCN1C[C@H]2CC[C@@H]1C2)c1ncc(-c2ccccc2)[nH]1 40937908 SKZJYAADQQZPGE-WWNPGLIZSA-N 436.600 4.648 0 1 IJAF COC(=O)c1ccsc1NC(=O)CSc1snnc1-c1ccc2ccccc2c1 45261414 FYZMCSSDOQSOHN-UHFFFAOYSA-N 441.559 4.937 0 1 IJAF O=C1NCc2cc(Cl)c(OCCCCN3CCN(c4cccc5ccccc45)CC3)cc21 64539557 OHGZIKVFWPQXNG-UHFFFAOYSA-N 449.982 4.718 0 1 IJAF O=C(Nc1nc(-c2ccccc2)ns1)[C@H]1C(=O)N2c3ccc(F)cc3Cc3cccc1c32 100658265 UMKXKBIIWWXELN-IBGZPJMESA-N 442.475 4.649 0 1 IJAF CCOC(=O)C(C)(C)Oc1ccc(N(CC2CC2)C(=O)Nc2ncc(Cl)s2)cc1 103243992 XOYJWKFJWDDMLP-UHFFFAOYSA-N 437.949 4.966 0 1 IJAF O=C(Cn1c(=O)sc2cc(C(=O)c3ccccc3F)ccc21)Nc1cccc(Cl)c1 103290980 MSHUCEXJDDGRNL-UHFFFAOYSA-N 440.883 4.725 0 1 IJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CC1CCCCC1)CC2 144071413 YGVKCEDVLANXPI-UHFFFAOYSA-N 439.527 4.984 0 1 IJAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(O[C@@H]4CCCCCN4C)cc3)oc2c1 168891162 NXCSJRUNULLJQO-BXKMTCNYSA-N 446.551 4.956 0 1 IJAF CCc1cncc(C(=O)Nc2cccc(CN3CCC(C(=O)NC4CCCCC4)CC3)c2)c1 210638611 SMUNOKCZYOEJHP-UHFFFAOYSA-N 448.611 4.557 0 1 IJAF Cc1ccc2c(ccc3nc([C@@H](NS(=O)(=O)c4ccc(Cl)cc4)C(C)C)[nH]c32)n1 586938635 QIOOUMYWWZVRQQ-IBGZPJMESA-N 428.945 4.749 0 1 IJAF O=[S@](Cc1nc2c(Br)ccnc2[nH]1)C(c1ccccc1)c1ccccc1 586959172 OYZHVWUPKFBCJE-AREMUKBSSA-N 426.339 4.759 0 1 IJAF Cc1cnc(Cl)c2[nH]c([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)nc12 586962802 ZLLVVDWWXHPKMZ-XIRDDKMYSA-N 430.961 4.614 0 1 IJAF COC(=O)c1cc2nc(-c3ccccc3OCc3ccc(Br)cc3)[nH]c2cn1 586999105 VPRPWDOZALQFFO-UHFFFAOYSA-N 438.281 4.753 0 1 IJAF Cc1nc(-c2ccc(Cl)cc2)sc1-c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 587013115 XERKOOSRPUNDJQ-UHFFFAOYSA-N 432.958 4.566 0 1 IJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(CSCc3ccsc3)[nH]c2c1 587024828 DQHQFTUEHHOMCF-UHFFFAOYSA-N 445.591 4.867 0 1 IJAF Cc1onc(-c2nc3cc(CN4CCOCC4)ccc3[nH]2)c1COc1ccc(Cl)cc1 587076368 RGBHXZBAWYUSQE-UHFFFAOYSA-N 438.915 4.591 0 1 IJAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4cccc(C(=O)O)c4[nH]3)nc2n1 587115489 WXLSRAHRAJBUCZ-UHFFFAOYSA-N 435.431 4.727 0 1 IJAF CCCCOc1cc2nc(CCNC(=O)OCc3ccccc3)[nH]c2cc1Br 587228473 MSPWUZHLWQIBCX-UHFFFAOYSA-N 446.345 4.973 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn3c4c(cccc14)CN(C(=O)OC(C)(C)C)CC3)O2 587393976 CHIPCIYBOADPFN-QFIPXVFZSA-N 447.535 4.989 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](CCC(=O)O)(c1ccc(OCC)c(OCC)c1)CC2=O 587482392 SYRIBNFRLBICKD-RUZDIDTESA-N 442.508 4.868 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1n[nH]c2cc(Br)ccc12 587543213 ICNFEUMDNUFYQL-UWJYYQICSA-N 437.249 4.734 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(N2CCOCC2)c(Cl)c1 587544217 MMZPCDVTFQLOGE-ZJSXRUAMSA-N 437.879 4.585 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1CCc1cncc(Br)c1 587548435 ULXXCIDEALTODV-IEBWSBKVSA-N 426.266 4.513 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(Cl)ncnc1N1CCCCC1 587554885 YDDBQSNWWKINCH-UTKZUKDTSA-N 437.883 4.529 0 1 IJAF CCOC(=O)Cn1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587578449 QQJFAGQISGBWQT-ZEQKJWHPSA-N 443.455 4.613 0 1 IJAF Cc1nn(C(=O)OC(C)(C)C)c(C)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587578960 BZVIWMIDGMNZEL-KNQAVFIVSA-N 436.464 4.692 0 1 IJAF Cc1nn(C)c(C)c1[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587584029 YNELNZGUSBPQBR-ZEQKJWHPSA-N 426.472 4.648 0 1 IJAF O=C(COc1ccc2cc(Br)ccc2c1)n1ncc2ccc(Cl)cc2c1=O 587650679 BJJFFNVVLJNLCL-UHFFFAOYSA-N 443.684 4.685 0 1 IJAF CCN(CC)c1ccc(-c2nn(C(=O)c3csc(C)c3)c(=O)c3ccccc23)c(O)c1 587670766 RLGXNKISRDMTEC-UHFFFAOYSA-N 433.533 4.674 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2n[nH]c3ccc(Br)cc23)N1 587685377 QXBYRLWHHUFADB-BCTVWOGZSA-N 439.126 4.851 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2I)N1 587738256 MDOVOHNINLFHLR-ABKXIKBNSA-N 446.101 4.816 0 1 IJAF COc1ccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]2)cc1 653719616 RUOZVOGUTFSZGP-ISKFKSNPSA-N 428.536 4.921 0 1 IJAF Cn1c(Cc2ccccc2)ccc1[C@@H]1N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963196285 SLYUVJWZJGTUKH-PZJWPPBQSA-N 448.872 4.976 0 1 IJAF Cc1c(O)ccc2c1[C@@H](c1ccc(Sc3ccc(Cl)cc3)nc1)N[C@H](C(=O)O)C2 963557833 YMUJEXFTYILEAC-LAUBAEHRSA-N 426.925 4.589 0 1 IJAF COc1cc2oc(-c3cccc(NC(=O)c4ccccc4)c3)cc(=O)c2c(OC)c1OC 1857555590 ZDAOTVPYWNTFBA-UHFFFAOYSA-N 431.444 4.738 0 1 IJAF CC=C(C)C(=O)N[C@@H]1CC2=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1O 2356382292 VHUUFOJKTGMUTC-UGNLMWPZSA-N 442.688 4.937 0 1 IJAF CC(C)C(=O)NC[C@H]1CCC2(CCN(Cc3ccc(-c4ccccc4Cl)o3)CC2)O1 12022526 SNGXKDJEOBGZJY-GOSISDBHSA-N 430.976 4.886 0 1 IJAF CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(Cc3ccccc3)[C@H]1N2Cc1ccccc1 13779940 YSZQKPILONCHJM-AHKZPQOWSA-N 427.548 4.915 0 1 IJAF O=C(O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1-c1ccc(F)cc1 28355229 MUTLTXODZRUAIS-UHFFFAOYSA-N 430.457 4.569 0 1 IJAF COc1ccc(CNc2nc(-c3ccco3)c3ncn(Cc4ccc(OC)cc4)c3n2)cc1 28877735 GBVKSIZZRUIVNM-UHFFFAOYSA-N 441.491 4.764 0 1 IJAF O=C(c1nc2ccccc2s1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1CCCc1ccccc1 29125361 YXDYKNZTHFDTQX-VXKWHMMOSA-N 447.604 4.567 0 1 IJAF CC(C)c1c(OC[C@H](O)CN2CCN(C)CC2)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C 73198202 HXBWRNYGCCWTLO-AHCMPFEKSA-N 442.688 4.827 0 1 IJAF O=C(NCc1ccccc1)[C@H](CCO)N1CCC(C(c2ccccc2)c2ccccc2)CC1 96913526 GFJMOTDXBODBMP-MHZLTWQESA-N 442.603 4.598 0 1 IJAF CC(C)Cn1c(C(=O)N2CCC(C(=O)N(C)Cc3ccccc3)CC2)cc2ccccc21 103279520 ZJMIABFUBPQMMW-UHFFFAOYSA-N 431.580 4.808 0 1 IJAF CO/C=C(/C(=O)OC)c1ccccc1COc1cc(C2CC2)nc(Nc2ccccc2)n1 103287818 GKVJNUXLDHCTJN-LTGZKZEYSA-N 431.492 4.837 0 1 IJAF C[C@@H](Cc1ccccn1)NC(=O)c1cccnc1Oc1ccc(Nc2ccccn2)cc1 143133165 OSIZOIVDRVAMRA-SFHVURJKSA-N 425.492 4.769 0 1 IJAF N#Cc1ccc(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1 220601798 ZOCWQWYVRJYLSD-UHFFFAOYSA-N 431.487 4.744 0 1 IJAF CCN(CC)CC(=O)O[C@@H]1C[C@@]2(N(C)C)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 253656172 UEUBYTWMTBOKMC-UHUZQDKVSA-N 434.624 4.922 0 1 IJAF CC1=CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4CCN(c5cccc(Cl)c5)CC4)[C@H]3C=C12 503949165 FDNWYOKGMVYWCS-NTNMUZRVSA-N 426.988 4.696 0 1 IJAF biogenic Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3cc(C(=O)O)c(F)cc3[nH]1)N2 587032338 SVYMUOCBCHOMRA-RGEMTFFCSA-N 432.502 4.527 0 1 IJAF CCC[C@@H](NC(=O)c1cc2ccccc2s1)c1nc2ccc(OCCN(C)C)cc2[nH]1 587035509 XHDUBFINAQXRCN-LJQANCHMSA-N 436.581 4.989 0 1 IJAF CC[C@@H](C)n1ncc(I)c1-c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587180693 JTTLHLVISLHQQC-RXMQYKEDSA-N 438.166 4.558 0 1 IJAF COC(=O)c1cc(Br)c2nc(-c3ccc(CNCc4ccco4)cc3)[nH]c2c1 587232414 UDPUGMUZRAHJNV-UHFFFAOYSA-N 440.297 4.662 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@@H]([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1 587342080 YPKWZTBRQIWRIM-YFLQWDEBSA-N 441.499 4.906 0 1 IJAF Oc1nc(O)c2ccc(-c3c(O)nc4ccc(Cl)cc4c3-c3ccc(F)cc3)nc2n1 587369415 HKIDDWGIFAYKSE-UHFFFAOYSA-N 434.814 4.816 0 1 IJAF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1Cc1ccccn1 587574153 ATWFWZCYRGZUDA-ZEQKJWHPSA-N 426.472 4.957 0 1 IJAF C[C@H]1CN(c2ccccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C[C@@H](C)O1 587583124 QLCHOZYMVPOBPA-XGNRVGOSSA-N 431.488 4.709 0 1 IJAF O=C(O)c1cc([C@@]2(Cc3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c[nH]1 587586745 DGWDWDVPWIPOAD-BKMJKUGQSA-N 441.439 4.518 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc[nH]2)(c2cc(Cl)ccc2N)N1 587693611 DZSABOUEUCYXCM-GIPWTMENSA-N 434.740 4.978 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(CC(F)(F)F)nc2C2CC2)N1 587708790 DNGQKLRIPDYPGQ-HUTHGQBESA-N 432.259 4.848 0 1 IJAF CCN(CC)CCOc1ccccc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587742248 QMBNSWWLFWHKAY-NYHFZMIOSA-N 435.381 4.932 0 1 IJAF CCOC(=O)C[C@@]1(CCc2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587797707 NBICLAQZWJDQQK-IVZQSRNASA-N 434.349 4.904 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2C2(N1)c1ccc(O)cc1Oc1cc(O)ccc12 587841247 MFQZLJHVSHHZHT-NSHDSACASA-N 442.284 4.931 0 1 IJAF Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2c(c1)CCCN2 1772584419 LLTXIVYBCVSFHB-UHFFFAOYSA-N 443.503 4.629 0 1 IJAF CCCCc1nc(NC(=O)CCc2ccc3c(Cl)c(O)ccc3c2)c(C(=O)O)n1C 1911584418 QELUWCKYZGMBHR-UHFFFAOYSA-N 429.904 4.544 0 1 IJAF O=C(NC1CCCC1)[C@@H](c1ccc(F)cc1)N1CCC(O)(c2ccc(Cl)cc2)CC1 95602010 UPNRNXUGDWDXTN-JOCHJYFZSA-N 430.951 4.563 0 3 IJAF CN(C[C@H](CCN1CCC(O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1 13534594 YJAQMWFTGRCBCP-IBGZPJMESA-N 435.395 4.696 0 1 IJAF Cc1c(Cc2c(Cl)cccc2Cl)nc(SCc2ccc3c(c2)OCO3)[nH]c1=O 13677589 LUHFWPAJZPMGRW-UHFFFAOYSA-N 435.332 4.997 0 1 IJAF CC[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1cccc2cnccc12)c1ccccc1 26672089 RAPXTZMERLOQAH-QFIPXVFZSA-N 445.544 4.917 0 1 IJAF COc1ccc2c(c1)CC[C@@H]([C@H]1CC[C@H](OC(C)=O)[C@@]1(C)CC(=O)NCc1ccccc1)C2 28363013 LYFMJNCAIUZPQQ-DIFDANTBSA-N 449.591 4.855 0 1 IJAF COc1cc(N[C@H](C)CCCN2C(=O)[C@H](Cc3ccccc3)NC2(C)C)c2ncccc2c1 28476927 MGVINWJWAYADAY-DVECYGJZSA-N 446.595 4.603 0 1 IJAF COc1cc(CN(CCN)C(=O)O[C@H](C)c2ccccc2)ccc1OCc1ccccc1 35076021 URRBLVUOXIGNQR-HXUWFJFHSA-N 434.536 4.933 0 1 IJAF in-vitro Cc1ccc(NC(=O)c2cccc(CN3CCCN(Cc4cccc(O)c4)CC3)c2)cc1C 45302280 HXPHWEJFDDRZFT-UHFFFAOYSA-N 443.591 4.969 0 1 IJAF O=C(O)CNC(=O)/C=C/CCCCCCCCCC=C(Br)Br 53298768 ZLIHRGDEFDFVOK-ZRDIBKRKSA-N 439.188 4.886 0 1 IJAF in-vitro Cc1cccc(-c2cc(C(=O)O)n(C[C@H](O)COc3cccc4[nH]c5ccccc5c34)n2)c1 64448872 INQJUJQCHZFLGU-SFHVURJKSA-N 441.487 4.631 0 1 IJAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)c2cccc3ccccc23)N(C(=O)c2ccco2)C1 82198144 FXYPRKYJCDBHPM-JXHRLWIKSA-N 434.536 4.710 0 1 IJAF C[C@H](NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCc2ccc(F)cc2)n1C 95920541 WAMHSAKMZVUOGV-LBPRGKRZSA-N 438.450 4.756 0 1 IJAF in-vitro C/C=C/C(=O)N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2[C@H](C)[C@H]3[C@@H]1C5 100797051 KJMQEBCKECVPBU-LKFTUQDVSA-N 426.516 4.711 0 1 IJAF CC1=CCC[C@H](C)[C@@]1(C)CC[C@@](C)(O)CCC/C(C)=C/Cn1c[n+](C)c2ncnc(N)c21 473132012 QKGAKHQEDUDTBE-ZHCUYSQWSA-N 440.656 4.868 0 1 IJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H]4C[C@]45CCc4ccccc45)[nH]c3c2)cc1 586887860 JGJZHWUYWAULNU-OFVILXPXSA-N 445.544 4.744 0 1 IJAF CC(C)(C)c1ccc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c2c1 587001060 CDWZUJHCYBFTRS-UHFFFAOYSA-N 428.330 4.591 0 1 IJAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3cc(C)c(Br)cc3[nH]2)cc1 587041178 DQJBHQRYZZOCGX-SFHVURJKSA-N 446.370 4.920 0 1 IJAF Fc1ccc(-c2ccnc3c2c(C2CC2)nn3Cc2nc3cc4c(cc3[nH]2)OCCO4)cc1 587165665 INPQXWRSJWFTIV-UHFFFAOYSA-N 441.466 4.811 0 1 IJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](C)Oc3ccc(F)cc3)[nH]c2c1 587168275 DVTQPLITHILPKO-AWEZNQCLSA-N 441.484 4.651 0 1 IJAF COC(=O)c1cc(Br)c2[nH]c(-c3cccnc3NCc3ccccc3)nc2c1 587229326 FJWXXSQIDXSRFZ-UHFFFAOYSA-N 437.297 4.786 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)(C1CC1)O2 587371260 FDQHWKFGCYCHSK-SFHVURJKSA-N 427.715 4.729 0 1 IJAF COc1cc2c3c(c1)O[C@@](C)([C@@H](C)Oc1ccc4c(C)c(C)c(=O)oc4c1C)[C@@H](C2)C3=O 587452275 KJWHSFWSSBKLPK-FZGXAJRXSA-N 434.488 4.700 0 1 IJAF CCCc1c(O)ccc2c1O[C@](C(=O)N(CC)CC)(c1cn(C)c3ccccc13)CC2=O 587470544 KXKLYFUXOIYMMF-SANMLTNESA-N 434.536 4.566 0 1 IJAF CN(C)c1cccc(Br)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587542836 YREXBYDPBOPGEU-UGKGYDQZSA-N 440.293 4.924 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1cccnc1)c1ccc(F)c(F)c1 587554823 FLZFSVKUZOANNS-WIOPSUGQSA-N 431.394 4.971 0 1 IJAF CC(C)(C)OC(=O)N[C@@H]1CCC[C@@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587579464 NQYYQJGFSMFJMR-JLCUDIMXSA-N 425.481 4.560 0 1 IJAF CCOC(=O)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)c1ccccc1Cl 587621338 BEUYAOBXMSTARK-UHFFFAOYSA-N 446.688 4.868 0 1 IJAF Cc1cc(C(F)F)nn1[C@@H](C)C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658820 SLSZKGKZNNIKJT-ZDUSSCGKSA-N 426.398 4.547 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc3c(cc2Br)OCO3)N1 587677858 IVGQNRXTRXFPMO-CQLKUDPESA-N 443.110 4.703 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(F)cc2)(c2cc(C=O)n(C)c2)N1 587737662 ZJYUIRMSXBLJOC-XMHCIUCPSA-N 445.307 4.704 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1nc(OC)ccc1Cl 587864419 GLGJAAXPNNEOAM-UHFFFAOYSA-N 425.794 4.713 0 1 IJAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@H](c2ccc(OC3CCCC3)nc2)N1 962922173 IOALRHKNJHRDHW-ZCYQVOJMSA-N 446.503 4.589 0 1 IJAF Cc1c([C@@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)c(C)n(-c2ccc(N(C)C)cc2)c1C 963019131 DPRPDOKSOFBWEL-XHCCPWGMSA-N 428.580 4.611 0 1 IJAF CCCCCNC(=O)[C@H](c1ccc(OC)cc1)n1c(=O)c(-c2ccco2)nc2ccccc21 95569683 BPYAUTJOWXOIBG-DEOSSOPVSA-N 445.519 4.561 0 3 IJAF COc1ccc(CCNC(=O)c2c(-c3ccc(F)cc3)noc2-c2ccoc2)cc1OC 773865 UNIYDVNOOJGKHY-UHFFFAOYSA-N 436.439 4.730 0 1 IJAF COc1cc2c(cc1OC)C(C)(C)CO[C@@H]2CCN1CCN(c2ccc(Cl)cc2)CC1 27882345 BXLZGQFRRWMZQC-JOCHJYFZSA-N 445.003 4.918 0 1 IJAF CC(C)(C)OC(=O)N[C@]1(C(=O)Nc2ccc(N3CCCC3)cc2)CCc2ccccc2C1 28346491 HXSUGORSOOSTKI-AREMUKBSSA-N 435.568 4.678 0 1 IJAF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC(=O)[C@]4(C)[C@H]3CC[C@@]21C 36471418 NGKGCAWHVVDTNN-WBQNJBOJSA-N 434.661 4.733 0 1 IJAF O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccc(Cl)cc1 40861771 NWKHVWULKLSQCP-UHFFFAOYSA-N 440.894 4.842 0 1 IJAF Cc1ccc(-c2cc(C(=O)O)n(C[C@H](O)COc3cccc4[nH]c5ccccc5c34)n2)cc1 64447596 MAOGGXFMPFBABF-SFHVURJKSA-N 441.487 4.631 0 1 IJAF Cc1nc(C)c(-c2ccc(-c3ccc([C@H](C)C(=O)O)cc3Cl)c(F)c2)nc1C(N)=O 68247808 YAPDIPJFHJVLDC-JTQLQIEISA-N 427.863 4.507 0 1 IJAF Cc1ccc(-c2nc(C(=O)NCc3ccc(C(=O)NCC4CCCCC4)cc3)co2)cc1 82069734 ZMYYXMFKUUOYRR-UHFFFAOYSA-N 431.536 4.890 0 1 IJAF Oc1cccc(-c2nc3c(NCc4cccc(Cl)c4)ncnc3n2C[C@H]2CCCO2)c1 82181107 XQCXZBXXMSZECK-LJQANCHMSA-N 435.915 4.643 0 1 IJAF COc1ccccc1C(=O)NC(=O)Nc1ccc(OCC(F)(F)F)c(C(F)(F)F)c1 84620021 MRZYTCCLGNJYKQ-UHFFFAOYSA-N 436.308 4.617 0 1 IJAF CC1(C)O[C@]23CC[C@]4(C[C@@H]2C1(C)C)[C@@H]1Cc2ccc(O)c5c2[C@]4(CCN1CC1CC1)[C@H]3O5 195381377 MFRSJMQUIFQWSF-GMNUOHQRSA-N 435.608 4.805 0 1 IJAF CC[C@H](C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@H]1OC(=O)[C@H](C)CC 253683602 CAVRWRXTYNDIPD-HLNGLMCHSA-N 430.497 4.552 0 1 IJAF C[C@]12C[C@@H]3C[C@H](C1)C[C@@](CC(=O)NCCN1CCN(c4cccc(Cl)c4)CC1)(C3)C2 261132131 LJTITIHCGJAMRX-YQXZIBMNSA-N 430.036 4.575 0 1 IJAF CNC(=O)[C@H]1CC[C@H](Nc2nc(C(F)(F)F)nc3c(C)cc(-c4cncs4)cc23)CC1 299850087 AEOVRVHUZLTCMU-MQMHXKEQSA-N 449.502 4.797 0 1 IJAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(C(F)(F)F)cc2[nH]1 586934818 BCQYODSOBJDQLF-INIZCTEOSA-N 431.867 4.911 0 1 IJAF CCOC(=O)[C@@]1(c2cc(F)cc(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334156 LNRDTLWLWBGPTH-QPPBQGQZSA-N 442.389 4.627 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1cc4c(C)nn(-c5ccccc5)c4nc1Cl)[C@@H](C2)C3=O 587421173 OCWBPZVIGYOMRI-HTAPYJJXSA-N 431.879 4.880 0 1 IJAF CN(C(=O)OC(C)(C)C)C1CCC2(CC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587570569 JLNRERHMOYASNN-RDEMWXPNSA-N 439.508 4.902 0 1 IJAF COc1ccccc1Cn1cccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587574569 BQGWWSWJLYQCSM-JYFHCDHNSA-N 427.456 4.954 0 1 IJAF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC(F)F 587716566 JLSMZPXPIKTFRM-OVWNDWIMSA-N 430.264 4.864 0 1 IJAF COc1ccc(-n2ncc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c2C)cc1 587765851 UPOXQCNDQPGVLC-QKVFXAPYSA-N 430.321 4.715 0 1 IJAF C=CN1CCCC[C@@H]([C@@]2(c3cccnc3)c3ccsc3CCN2Cc2ccco2)C1=O 962705091 JTRNEHZJUDBIMU-RCZVLFRGSA-N 433.577 4.810 0 1 IJAF COc1cc([C@H]2NCCc3cc4cccc(OC)c4nc32)ccc1OC(=O)c1ccccc1 963036888 PHQZLTOJVDMVON-RUZDIDTESA-N 440.499 4.706 0 1 IJAF Cc1cc2c(cc1O)[C@@H](c1c(C)n(Cc3ccccc3)c3ccccc13)N[C@H](C(=O)O)C2 963489963 JKRLKDINQWVTMJ-NVQXNPDNSA-N 426.516 4.700 0 1 IJAF COc1cc(N(Cc2ccc3ccccc3c2)CC2CC2)cnc1C(=O)[C@@H]1C[C@@H]1C(=O)O 1772649954 HWKBEZSTQYIRCG-YADHBBJMSA-N 430.504 4.563 0 1 IJAF O=C(Nc1ccc([C@]2(C(=O)Nc3ccc(F)cc3)C[C@@H](O)C2)cc1)c1cccc(Cl)c1 1911581900 NQRAWHJJNHZNJQ-PEPAQOBHSA-N 438.886 4.763 0 1 IJAF C[C@H](C(=O)C1=NC[C@H](C)C1)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356516692 GUZJOYUPXPLIPY-BGNFGHJESA-N 427.629 4.871 0 1 IJAF O=C(N1CCCC[C@@H]1Cc1ccccc1)n1cc(-c2ccc(OC(F)(F)F)cc2)nn1 95571088 MVFCXWZBDBIASL-GOSISDBHSA-N 430.430 4.909 0 3 IJAF CN(CCCCN1CCCC1)CCCCN(C)C(=O)Cc1ccc(Cl)c(Cl)c1 6010399 ASLPMKYZXMBXKC-UHFFFAOYSA-N 428.448 4.582 0 1 IJAF O=C(c1ccccc1)N1CCc2cc(O)ccc2[C@H]1c1ccc(OCCN2CCCC2)cc1 12353904 QNIDSCOWXYIJKG-HHHXNRCGSA-N 442.559 4.655 0 1 IJAF COc1ccccc1N1CCN(CCCCCC(=O)N[C@H]2CCCc3ccccc32)CC1 13586534 HNLISXDOJMLKAY-DEOSSOPVSA-N 435.612 4.571 0 1 IJAF Clc1ccc(CNc2ncnc3c2nc(-c2ccsc2)n3C[C@@H]2CCCO2)cc1 82184982 YEKDHXYRWBHGBN-KRWDZBQOSA-N 425.945 4.999 0 1 IJAF CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(O)CCCC2=N1 103996572 CYLUPZBLCFREPV-ZSEKCTLFSA-N 445.899 4.599 0 1 IJAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@H]1CCCN(Cc2ccccc2)C1 201106397 GLDIIECFBFXLIC-MCPPRULHSA-N 432.608 4.745 0 1 IJAF COc1cc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2cc1Cl 586961746 SUXURRGGBVPAJU-KPOBHBOGSA-N 445.972 4.919 0 1 IJAF CCCCNS(=O)(=O)c1ccc2nc(C(Br)(CCC)CCC)[nH]c2c1 586971774 XRSALAJCUKLJEC-UHFFFAOYSA-N 430.412 4.832 0 1 IJAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4cccc(OCc5ccccc5)c4[nH]3)cc12 587036915 BHDQWDYFPMIKGU-OAHLLOKOSA-N 445.548 4.890 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(-n4cccc4)ccc3Cl)[nH]c2c1 587052680 HYAVQPDKJBGFRS-UHFFFAOYSA-N 428.945 4.705 0 1 IJAF O=c1cccc(-c2nc3ncc(Cl)c(Cl)c3[nH]2)n1CCOc1ccccc1Cl 587064487 UCKAHEHCRYOBJR-UHFFFAOYSA-N 435.698 4.826 0 1 IJAF CCCCNS(=O)(=O)c1ccc2nc(C3(Nc4ccc(C)cc4)CCCC3)[nH]c2c1 587237287 QRGTVNUXFNZBTK-UHFFFAOYSA-N 426.586 4.831 0 1 IJAF 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CN1CCC[C@@H]1CCn1c(-c2ccsc2)nc2c(NCc3ccc(F)cc3)ncnc21 82185671 WVLZLZOINHPXFF-LJQANCHMSA-N 436.560 4.790 0 1 IJAF Cc1cc(C)nc(NC[C@@H]2CC3(CC3)CN2C(=O)c2nc(C)sc2-c2ccccc2)n1 96909608 PMJFHEYTYKKNJY-IBGZPJMESA-N 433.581 4.632 0 1 IJAF O=c1nc(-c2c(F)cccc2F)sn1-c1cc(F)c(OC(F)(F)F)cc1Cl 103177593 ACNMOQGKKPWRTM-UHFFFAOYSA-N 426.725 4.930 0 1 IJAF COc1ccc(Cl)cc1NC(=O)N1CCN(c2ncccc2C(F)(F)F)C[C@@H]1C 169348412 OZDUZNWBQHEMEU-LBPRGKRZSA-N 428.842 4.505 0 1 IJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nc1-c1ccc(C)c(F)c1 261102334 GPYGBEOKFSQIJU-IBGZPJMESA-N 442.874 4.804 0 1 IJAF COc1ccc(F)cc1-c1ccnc2[nH]c([C@H]3CC[C@H](NCCCC(=O)O)CC3)cc12 473162840 QRJCAHPPWSSSME-JCNLHEQBSA-N 425.504 4.858 0 1 IJAF COc1cc2nc(CCC[S@@](=O)c3ccc(Br)cc3)[nH]c2cc1Cl 586958690 HETFBLBKRGLWMK-XMMPIXPASA-N 427.751 4.728 0 1 IJAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3cccc(OC(F)(F)F)c3[nH]2)cc1 587041096 CQWOUZCQUYNKQK-OAHLLOKOSA-N 437.443 4.748 0 1 IJAF N[C@@]1(c2nc3cc(Br)c(Br)cc3[nH]2)C[C@@H]1c1ccccc1F 587159169 ZZHBZYFQLMWFAV-ABKXIKBNSA-N 425.099 4.569 0 1 IJAF Clc1cc(I)cc(-c2nc3ccc(Br)nc3[nH]2)c1 587182982 SNDQXKOJOVBBFV-UHFFFAOYSA-N 434.462 4.645 0 1 IJAF COc1c(Cl)cc(C(=O)c2c(CO)oc3cc(Br)cnc23)cc1Cl 587276627 PCWJINYMCLXWLA-UHFFFAOYSA-N 431.069 4.629 0 1 IJAF C[C@@]1(c2ccc(Br)nc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587325809 ZIGQLFYHMUELOF-FPOVZHCZSA-N 428.257 4.963 0 1 IJAF CC1=C[C@]2(CC(=O)N1Cc1ccco1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587337574 BJZYUGIFDWUXEA-ILBGXUMGSA-N 433.435 4.558 0 1 IJAF COc1cc2c3c(c1)O[C@@]1(CCN(C(=O)OC(C)(C)C)[C@@H](c4ccccc4)C1)[C@@H](C2)C3=O 587439479 UUYKAVZCLYCUKV-OUDXUNEISA-N 435.520 4.954 0 1 IJAF COc1cc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCC(F)F 587555413 LAOHUEQSTWHPJX-ZJSXRUAMSA-N 442.414 4.922 0 1 IJAF Cc1ccc([C@]2(c3cc(C=O)n(C)c3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587575220 DSAYYTQTCBFZOF-RPLLCQBOSA-N 439.467 4.757 0 1 IJAF Cc1ccc(-c2cc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)n[nH]2)cc1C 587661698 RTSGBABVGJRHQZ-UHFFFAOYSA-N 438.462 4.898 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1cc(N)ccc12 587746068 LFYXZNMASTXSTA-SPSFWMDKSA-N 437.312 4.541 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCc3c2cnn3-c2ccccc2)N1 587755956 CAGGHWHOFNCQGN-RCDICMHDSA-N 426.333 4.888 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(Oc3ncccn3)c2)N1 587773848 KGACWXPRMDDLLY-ASSNKEHSSA-N 428.305 4.968 0 1 IJAF CCOC(=O)/C(=C/c1ccccc1)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587799599 SPVSEDYQTWQIBK-KXRCPLAUSA-N 432.333 4.984 0 1 IJAF CCc1ccc(-c2cc(C(=O)n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)n[nH]2)cc1 587869183 DJJLNOVWWPJVNS-UHFFFAOYSA-N 441.413 4.614 0 1 IJAF COc1ccc2c(c1OC)[C@@H](c1c(C)cc(C)cc1C)N(C(=O)c1ccccc1N)CC2 963159471 PTGXDTTXICXTFK-RUZDIDTESA-N 430.548 4.999 0 1 IJAF Clc1ccc2c(c1)CCN[C@]2(c1cccc(I)c1)c1ccccn1 963391238 QSQHLZQLJYXNNL-FQEVSTJZSA-N 446.719 4.777 0 1 IJAF COc1ccc([C@@H]2SCCC(=O)N2CCNc2ccnc3cc(Cl)ccc23)cc1 1772634996 HZXWBOJJSWDICY-QFIPXVFZSA-N 427.957 4.973 0 1 IJAF O=C(NC1CCCCC1)[C@@H](c1ccccc1F)n1c(=O)c(-c2ccco2)nc2ccccc21 95566558 CPSOQYORCQMPAY-XMMPIXPASA-N 445.494 4.834 0 3 IJAF CCc1nc2c(C)cc(C)nc2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21 837921 PACFDFGGIPMOKL-QFIPXVFZSA-N 435.535 4.993 0 1 IJAF in-vitro CC1CCN(C[C@H]2CCCC[C@H]2NC(=O)c2cc(Cl)c(N)cc2OCC2CC2)CC1 3808259 PPVTTWPBNHFCAJ-XMSQKQJNSA-N 434.024 4.732 0 1 IJAF in-man CCCCCCC1=NO[C@H](c2cccc(OCC)c2)[C@H]1C(=O)NCCCN1CCCC1 4213011 RXVUZJPAMDVBEQ-BJKOFHAPSA-N 429.605 4.701 0 1 IJAF O=C1C[C@@H](c2ccc(Cl)cc2)C2(C(=O)NC(=S)N=C2O)[C@@H](c2ccc(Cl)cc2)C1 6041402 XQXNKCUGTQWTRM-CALCHBBNSA-N 447.343 4.581 0 1 IJAF CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(NC2CCCC2)c2sccc23)cc1 8589366 JBNHYCPCSPBBMQ-UHFFFAOYSA-N 441.582 4.650 0 1 IJAF CC[C@@H](C(=O)Nc1ccc(-n2cnc3ccccc32)cc1)c1c[nH]c2ccc(C(=N)N)cc12 14950757 MVIMTQPKTBMOAO-LJQANCHMSA-N 436.519 4.923 0 1 IJAF CS(=O)(=O)c1cc(F)cc2c1c(CCc1ccc(Cl)cc1)c1n2CC[C@H]1CC(=O)O 29053192 XAGUEAYIKCQBKC-AWEZNQCLSA-N 449.931 4.585 0 1 IJAF O=c1c2c(C(F)(F)F)nccc2nc(-c2cccc(F)c2O)n1CCc1ccccc1 43014188 WQBIPJWSMLPUBF-UHFFFAOYSA-N 429.373 4.565 0 1 IJAF NC(CO)(CO)CCc1ccc(-c2ccc(SCc3ccccc3)cc2)cc1Cl 49087576 HQYWMCXDWDVPEV-UHFFFAOYSA-N 427.997 4.914 0 1 IJAF Cc1cc(C(=O)N[C@@H]2CCCc3c2cnn3-c2ccccc2F)n(Cc2ccc(F)cc2)n1 66123760 CWTXPFDKEPYCFI-OAQYLSRUSA-N 447.489 4.511 0 1 IJAF O=C(Nc1nc(-c2ccccc2)ns1)[C@@H]1C(=O)N2c3ccc(F)cc3Cc3cccc1c32 100658268 UMKXKBIIWWXELN-LJQANCHMSA-N 442.475 4.649 0 1 IJAF Cc1ccc(-n2cc(Cn3nc(N)c4c(C(F)(F)F)cc(-c5ccccc5)nc43)nn2)cc1 103261115 OXOJHAIBIWESRD-UHFFFAOYSA-N 449.440 4.637 0 1 IJAF COc1ccc2cc([C@@H](C)C(=O)N3CCC[C@H]3C(=O)Oc3ccc(C)cc3OC)ccc2c1 103276657 ZXNKZXZGCWLQNO-JPYJTQIMSA-N 447.531 4.866 0 1 IJAF COc1cc([C@@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)N2CCCCC2)cc(Cl)c1O 103539667 DLAOAZNYOIMLJF-FQEVSTJZSA-N 430.932 4.875 0 1 IJAF CN[C@@H](C)C(=O)Nc1ccc2c(n1)CN([C@@H](C)CC(C)C)C(=O)N2c1ccc(Cl)cc1 143292776 IWQCYLBUROOEFW-HOTGVXAUSA-N 443.979 4.790 0 1 IJAF COc1ccc(CN2CCN([C@H](c3ccc(Cl)cc3)[C@H](O)c3ccccc3)CC2)cc1 169327172 FAKBCCKXSSQRBL-CLJLJLNGSA-N 436.983 4.941 0 1 IJAF O=C1Nc2cccc(Br)c2[C@]12O[C@@H](COc1ccccc1)CC1=CCC[C@@H]12 169337738 ZPWDCEMCHPKMTR-JLHGSKIFSA-N 426.310 4.801 0 1 IJAF COc1ccc([C@H]2[C@H](C(=O)c3ccccc3)C(=O)C(=O)N2c2cccc(Cl)c2)c(OC)c1 169687598 OFAGHXOAIOEOCU-YADHBBJMSA-N 449.890 4.513 0 1 IJAF CC(=O)O[C@@H]1C[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3C[C@@H](O)[C@]2(C)[C@H]2OC(=O)C=C12 197178848 NUXDYAGOJZSDBF-QGSFHRMASA-N 444.612 4.810 0 1 IJAF O=C(c1ccccc1-c1ccccc1)N1C[C@@H]2CN(c3nccc(-c4ccccc4)n3)[C@H]2C1 261094261 FBXAORYHONSOPH-GJZUVCINSA-N 432.527 4.771 0 1 IJAF CC[C@]1(C)C[C@H]1c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 586892143 UKSFNEGZOMQJRU-WXVAWEFUSA-N 445.611 4.509 0 1 IJAF COc1cc2nc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2cc1Cl 587171469 PMTPPEVFOYALRS-UHFFFAOYSA-N 431.876 4.832 0 1 IJAF CCCCCOc1cc2nc(Cc3ccc(C(=O)O)cc3N)[nH]c2cc1Br 587249381 KINGLFZEBQPPGF-UHFFFAOYSA-N 432.318 4.766 0 1 IJAF COc1cc2c3c(c1)O[C@@](c1ccc(C)cc1)(c1[nH]c4ccccc4c1C(=O)O)[C@@H](C2)C3=O 587439930 XSZKPYQXPOBOOX-UZTOHYMASA-N 439.467 4.874 0 1 IJAF COc1cc2c3c(c1)O[C@]1(C[C@@H](c4ccccc4)Oc4cc(O)cc(OC)c41)[C@@H](C2)C3=O 587447747 FGENVCGRVWASSK-HBTLOVQCSA-N 430.456 4.576 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1cccc(Cl)c1)C1CCNCC1 587546662 JUXPCLNUGFMDBJ-WIOPSUGQSA-N 435.907 4.902 0 1 IJAF CCOC(=O)[C@@]1(c2cccc(Cl)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587695560 BPUNUIACMLABKA-WYRIXSBYSA-N 426.713 4.583 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](Cc2nc3ccccc3[nH]2)(C(F)(F)F)N1 587708146 ZMCFWXMHNLRGPT-MLCYQJTMSA-N 442.254 4.999 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1c(N)cccc12 587748225 VVOGROZSYOPJGI-MYODQAERSA-N 437.312 4.541 0 1 IJAF Cc1ccc(-n2nc(C)c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c2O)cc1 587760049 WVRVWUFPLJKUEH-FKIZINRSSA-N 430.321 4.720 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ncc(-c3ccco3)[nH]2)(c2ccco2)N1 587790863 JIIALELACMAZKO-GTJPDFRWSA-N 442.288 4.990 0 1 IJAF COC(=O)c1ccc2c([C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)c[nH]c2c1 587802122 JZGFKAIVGKTUMH-WSVYEEACSA-N 431.305 4.654 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(N1)c1ccc(O)cc1Oc1cc(O)ccc12 587840784 KEMOCNKLLWWXRB-LLVKDONJSA-N 442.284 4.931 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cc(C(F)(F)F)nn1CC 587864718 JWAOSCDZXUJLSP-UHFFFAOYSA-N 446.351 4.891 0 1 IJAF COc1ccc2nc(I)c([C@H]3NCCc4cc(C)c(F)cc43)cc2c1 962295571 DZLBFBYOOMJUAP-IBGZPJMESA-N 448.279 4.531 0 1 IJAF COc1ccc2c(c1OC)[C@](C)(c1oc3c(OC)c(OC)ccc3c1C)N(C)[C@H](C)C2 962619665 FGRMZNWBZOYNTH-DLUDVSRJSA-N 425.525 4.916 0 1 IJAF O=C(COc1ccc([C@@H]2NCCc3cccc(-c4ccccc4)c32)cc1)N1CCCCC1 962660179 HIPIFEDACSKESS-NDEPHWFRSA-N 426.560 4.980 0 1 IJAF C[C@H](O)[C@]1(c2ccc(Cl)s2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962964663 YVWOLEWJXDGTMN-BUXKBTBVSA-N 431.907 4.696 0 1 IJAF C[C@@H](CC1CCOCC1)[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963416192 NHNWDARXVFDYOS-DQXHVOOISA-N 446.547 4.814 0 1 IJAF CCC(C)(C)NC(=O)[C@@H]1CCCN(Cc2cccc(NC(=O)c3cncc(C)c3)c2)CC1 1772617199 YAIQILBAMMACAL-OAQYLSRUSA-N 436.600 4.549 0 1 IJAF CC(=O)C[C@@H]1OCc2cc(O)c3c(c21)O[C@]1(C3)[C@H](C)CC[C@H]2C(C)(C)[C@H](O)CC[C@@]21C 1857640911 ONDQSZKGEZTPGB-GTCWXTGVSA-N 428.569 4.850 0 1 IJAF COc1cc(-c2ccc(O)cc2)c(OC)c(OCCN2CCCC2)c1-c1ccc(O)cc1 1857645739 BZKCWMGKPZZVKK-UHFFFAOYSA-N 435.520 4.924 0 1 IJAF O=C1N(C[C@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)CCCN1c1ccccc1 1857755308 IYUQSSYQYQNVCK-FQEVSTJZSA-N 435.474 4.766 0 1 IJAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCc2ccccc2OC)c1 767906 SCMVIFGOZOCRIG-ZCYQVOJMSA-N 430.504 4.502 0 1 IJAF COc1ccc(-c2noc(-c3ccc(Cl)cc3F)c2C(=O)NCC(C)(C)CO)cc1 774281 IDRBBPFJZQMSQQ-UHFFFAOYSA-N 432.879 4.558 0 1 IJAF CC(C)CN1CC(=O)N2C[C@@H](c3ccccc3Cl)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2118617 HFXWURVDXUAUAM-AVRWGWEMSA-N 435.955 4.509 0 1 IJAF biogenic CC(C)(CO)CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 4051938 LCBHXLBTVFVLLF-ILBGXUMGSA-N 428.532 4.580 0 1 IJAF CC(C)c1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4053511 SCRJDSMBHLVJGS-GSLIJJQTSA-N 428.532 4.752 0 1 IJAF CCc1ccc([C@@H]2Oc3ccccc3O[C@@H]2CNCCOc2c(OC)cccc2OC)cc1 13827441 FVAJBDGWMKQHNT-FTJBHMTQSA-N 449.547 4.816 0 1 IJAF CC(C)(C)c1ccc([C@@H](c2cccc(O)c2)N2CCN(Cc3ccccc3)C[C@@H]2CO)cc1 22939483 ANLPBQYTVZSEEV-IAPPQJPRSA-N 444.619 4.958 0 1 IJAF CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2cccs2)N1C(=O)c1ccc(Cl)cc1 28332194 ZFLUJTBCVBKSES-XPIZARPCSA-N 435.929 4.559 0 1 IJAF CNC(=S)N(O)[C@@H](C)c1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 29407532 TXKWHLUEDIEYKP-ZDUSSCGKSA-N 431.945 4.557 0 1 IJAF Oc1ccc2c(c1)[C@]13CCN(Cc4ccccc4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3 64528031 XTDMXQAQZMTUSH-IDZRBWSNSA-N 448.566 4.539 0 1 IJAF COc1cc2nc(NCC3CCCCC3)nc(NCCc3ccc(O)cc3)c2cc1OC 82128634 RUHJHUFIOOFNCW-UHFFFAOYSA-N 436.556 4.999 0 1 IJAF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C1CCCCC1 82199163 SYNUTXCSNUKBNN-ZHUUKZEZSA-N 432.649 4.994 0 1 IJAF CC1=NN(c2ccccc2)C(=O)[C@]12[C@@H](C(=O)OC(C)C)C2(c1ccccc1)c1ccccc1 95553795 VWUPNFLUGGSQAP-SHQCIBLASA-N 438.527 4.963 0 1 IJAF Cc1cccc([C@H](C(=O)NC(C)C)N(C(=O)c2nnsc2C)c2ccc(C)c(F)c2)c1 103222117 ZBKMTKVPUKBUGK-OAQYLSRUSA-N 440.544 4.515 0 1 IJAF CC(C)CN(Cc1ccc2c(c1Cl)OCCCO2)C(=O)[C@@H](C)CNCc1ccccc1 114099449 IJHDCTHTXYDTCS-IBGZPJMESA-N 445.003 4.912 0 1 IJAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cc5)cc4=O)cc31)CCNCC2 169700514 FLXBMQLTSZPPQS-UHFFFAOYSA-N 437.465 4.703 0 1 IJAF Cn1nc2c(c1-c1ccccc1Cl)-c1nc(Nc3nn(C)c4ccccc34)ncc1CC2 169702212 KPNUDRSLRIRRAG-UHFFFAOYSA-N 441.926 4.926 0 1 IJAF O=C1CCc2cc3nc(-c4ccc(=O)n(Cc5ccc(Cl)cc5Cl)c4)[nH]c3cc2N1 587059906 YWPSFMFYUFEALZ-UHFFFAOYSA-N 439.302 4.631 0 1 IJAF COc1nc(N2CCCC2)ccc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587347197 TYMUIQCXFXJAGT-JYFHCDHNSA-N 448.494 4.809 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(Br)cc(OC(F)(F)F)c1O)O2 587381826 IBXLHWWQMLDTNU-ZDUSSCGKSA-N 432.192 4.650 0 1 IJAF CCOC(=O)[C@@]1(c2ccc(Br)s2)CC(=O)c2ccc3c(c2O1)CCCC3 587531534 LOLOVRDZDOUOSA-FQEVSTJZSA-N 435.339 4.813 0 1 IJAF COc1cc(Br)c(O)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587540695 QOOSAKVAENLVCO-LAUBAEHRSA-N 443.249 4.572 0 1 IJAF CCOC(=O)C[C@]1(c2ccc(Cl)s2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587614242 RLRJGNZSVUXOCA-DENIHFKCSA-N 444.892 4.917 0 1 IJAF O=C([C@H]1CCN(Cc2ccccc2)C1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656773 NSVAMRAHLWDDOK-IBGZPJMESA-N 445.469 4.504 0 1 IJAF Cc1nn(C[C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)c1Br 587678629 KUQRJHBMQPNTAL-VVVCHXIZSA-N 445.174 4.614 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](C(=O)c2ccc(Br)cc2)N1 587679989 NFVWZFMSLMJZPD-XXFAHNHDSA-N 427.111 4.809 0 1 IJAF Cc1nn(C(=O)OC(C)(C)C)c(C)c1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587754586 FDOYZXCUXGWDGQ-MLCYQJTMSA-N 438.341 4.808 0 1 IJAF COC(C)(Cc1ccccc1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21)OC 587798246 YYQOPECVHHGPGM-PEBXRYMYSA-N 436.365 4.937 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)[C@H]2C(=O)C(C)(C)C 587822857 MYTWGVNNNNMBSF-MSVHQQNVSA-N 444.344 4.794 0 1 IJAF 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CCC[C@H](C(=O)Nc1ccc(Cl)cc1)n1nc(C)cc(Cc2ccccc2OC)c1=O 1857600045 ZNWCNDONFNUNHY-OAQYLSRUSA-N 439.943 4.784 0 1 IJAF CCN(CCCCNC(=O)c1cc2ccccc2[nH]1)C[C@@H]1C[C@@H]1c1cc(F)ccc1OC 1857605203 TZTWEGASAJHAME-FPOVZHCZSA-N 437.559 4.951 0 1 IJAF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C 2356771220 SJBPBUGDAAYBRC-FLEPJGNNSA-N 434.661 4.733 0 1 IJAF CC(C)(C)C(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1 96940077 TVLQALFGTUDNSX-UHFFFAOYSA-N 447.564 4.711 0 3 IJAF C[C@]12O[C@H](c3ccccc3)[C@H](c3ccccc3)N1C(=O)[C@@]1(C(=O)OCc3ccccc3)C[C@H]12 5811178 COQHVGKKFNVPQW-JXYBDUPSSA-N 439.511 4.807 0 1 IJAF COc1cc(C(C)=O)ccc1OCCN1CCC(c2noc3cc(Cl)ccc23)CC1 13740842 AITQIGCIBUOIAD-UHFFFAOYSA-N 428.916 4.951 0 1 IJAF CCN(CC)C(=O)/C=C(\C)c1ccc(OCc2ccccc2Cl)c(OCC(=O)O)c1 13782702 HLVNHPRPALGDLM-FOWTUZBSSA-N 431.916 4.654 0 1 IJAF CN1CCN(c2nc3ccccc3c(-c3ccccc3F)c2CCO[C@H]2CCCCO2)CC1 13797113 JKSRYWNYDVMKPA-VWLOTQADSA-N 449.570 4.878 0 1 IJAF 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439.537 4.984 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1c(-c4ccc(C)cc4)nn4ccnc(Cl)c14)[C@@H](C2)C3=O 587421112 NRMKKEPWLJQXRS-HJPURHCSSA-N 431.879 4.855 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(Br)cc(F)c1O 587557599 NPHRRXNFAPYWCE-OXQOHEQNSA-N 431.213 4.702 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](CCc2cncc(Br)c2)N1 587678065 BKSBTANDBCGUFZ-BONVTDFDSA-N 428.143 4.954 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(=O)C[C@H](c3ccc(N(C)C)cc3)C2)N1 587744506 BMLUOTDZEULQFJ-BKTORNKPSA-N 445.376 4.921 0 1 IJAF C[C@H]1C[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)[C@H](C)CN1C(=O)OC(C)(C)C 587761061 NUPPJWRMNNHSIY-UWPRPCKVSA-N 441.385 4.983 0 1 IJAF COc1ccc([C@H]2NCCc3cc(C)c(F)cc32)cc1Cn1nc(C(F)(F)F)cc1C 962144627 LNDOXYLTWHEAFD-JOCHJYFZSA-N 433.449 4.950 0 1 IJAF COc1ccc(CNC[C@@H]2C[C@H]3CCN2C[C@@H]3c2cc(-c3ccc(F)cc3)nc(C)n2)cc1 2356816660 DDNSLSAVGHQFDH-VTZPFEBOSA-N 446.570 4.567 0 1 IJAF CCc1nc2c(C)cc(C)nc2n1[C@@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21 837926 PACFDFGGIPMOKL-JOCHJYFZSA-N 435.535 4.993 0 1 IJAF 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4.960 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CNC(=O)OC(C)(C)C)(c2ccccc2)N1 587756620 RMAMHQOYQLUPIE-JLCFBVMHSA-N 449.364 4.891 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2N2C[C@@H](C)O[C@H](C)C2)N1 587768750 MKIUYJPZJPVTIG-KXMBVRIMSA-N 433.365 4.825 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C2CCN(C(=O)OC(C)(C)C)CC2)N1 587770782 USFUGBQIGAEWJX-LRTDBIEQSA-N 441.385 4.985 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)([C@H]2CCC[C@H]2C(=O)O)N1 587828028 QYLLSCAIYBWRNO-LTSIINAVSA-N 432.333 4.867 0 1 IJAF Cc1nn(Cc2ccccc2Cl)c(C)c1[C@@H]1N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962714945 RZLBEJURXOOQJD-TZIWHRDSSA-N 447.888 4.937 0 1 IJAF Cc1c([C@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)c2ccccn2c1CCc1ccncc1 963034822 VPNXSTNCSWSHBJ-MMTVBGGISA-N 436.559 4.571 0 1 IJAF Cc1ccc2[nH]c(C)c([C@@H]3c4scnc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)c2c1 963152042 SUFVFZXLUPIYAJ-FUHWJXTLSA-N 427.526 4.577 0 1 IJAF CSc1ccccc1[C@@]1(c2ccc(CN3CCCCC3)cc2)c2c(cnn2C)CCN1C 963954798 LOHIHQBOWCFYLB-MHZLTWQESA-N 446.664 4.908 0 1 IJAF 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O=C(NCc1ccccc1C(F)(F)F)c1cnc(N2CCCCC2)nc1-c1ccco1 82216456 WJQZGSHFNSNWCA-UHFFFAOYSA-N 430.430 4.676 0 1 IJAF CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]23Cc4ccc(O)cc4[C@@]2(CCN(CC2CC2)C3)C1 84617986 MLGNFOAOQAXJRD-HYHMEIGWSA-N 446.591 4.606 0 1 IJAF Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CCN1CCC[C@H]21 113109091 LRGRCAALFYTCQJ-XMMPIXPASA-N 425.532 4.601 0 1 IJAF CC(C)C(=O)N(C)c1cc(C(=O)N[C@H](C)c2cnccn2)cc(-c2ccc(F)cc2F)c1 142660747 FTJZNZULIUDVRK-OAHLLOKOSA-N 438.478 4.532 0 1 IJAF CN(C)c1ccc(-c2cccc3nc(-c4cncnc4)nc(NCc4ccccn4)c23)cc1 204020487 RCYQMCZETBLKND-UHFFFAOYSA-N 433.519 4.827 0 1 IJAF C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@@]5(C)[C@@H]4CC(=O)[C@@]32C)O[C@@]12CC[C@@H](C)CO2 253987029 QOLRLLFJMZLYQJ-TYINNJPFSA-N 430.629 4.973 0 1 IJAF Cc1ccc(-c2nnc(SCc3nc4ccc(F)c(Br)c4[nH]3)n2C)cc1 586965711 PMXAWZDAWWFMOP-UHFFFAOYSA-N 432.322 4.861 0 1 IJAF Cc1csc([C@@](O)(Cc2nc3cc(Br)c(C)c(C)c3[nH]2)C(F)(F)F)n1 587094866 VDUSIXJNYCLZLK-HNNXBMFYSA-N 434.281 4.700 0 1 IJAF Cc1ccc(S(=O)(=O)Nc2ccc([C@]3(C)CC(=O)c4cc(C)cc(N)c4O3)cc2)cc1 587410423 SSZYRYXKFHZFHL-DEOSSOPVSA-N 436.533 4.567 0 1 IJAF CCCc1c(O)ccc2c1O[C@](CC(=O)OCC)(c1ccccc1Br)CC2=O 587456114 KVAJDYJGWQNPNI-JOCHJYFZSA-N 447.325 4.921 0 1 IJAF O=C1CC2(CCC(CN3C(=O)c4ccccc4C3=O)CC2)Oc2c1ccc1c2CCCC1 587517923 XFNQFXTZLSJMRY-UHFFFAOYSA-N 429.516 4.756 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc2cc(Br)cnc2o1 587544835 KVKHISMOWRJLGW-XLIONFOSSA-N 438.233 4.999 0 1 IJAF O=C(O)CC[C@]1(c2ccc3c(c2)CCCC3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601563 DNLPXNZEIGGHNU-SHQCIBLASA-N 444.483 4.993 0 1 IJAF CC[C@@H](C)c1ccc2[nH]c(-c3ccccc3)c(-n3nnc(C(=O)OC)c3C(=O)OC)c2c1 587642581 NDPALERTVMBXOK-CQSZACIVSA-N 432.480 4.502 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccnc2NC(=O)OC(C)(C)C)N1 587741687 IAQDDYGLQRTDAR-APPDUMDISA-N 436.325 4.954 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccn2-c2ccc3c(c2)OCO3)N1 587756215 RLOPPHDPVXOVMS-XUSGNXJCSA-N 429.289 4.731 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(OC3CCOCC3)cc2)N1 587833154 FRGLAMQDPKWDFF-PEBXRYMYSA-N 434.349 4.944 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@@H]1CCc2nnc(C3CC3)n2C1 587860192 QOCTWQGSBXOLOV-CYBMUJFWSA-N 446.338 4.627 0 1 IJAF CCOC(=O)c1cc(Br)c2[nH]c(CCCc3ccc(OC)c(OC)c3)nc2c1 587927332 SLTYTFQPXQPGJL-UHFFFAOYSA-N 447.329 4.695 0 1 IJAF CCc1nn(Cc2ccc(-c3nc4cc(F)cc(F)c4[nH]3)cc2F)c(CC)c1CC(=O)O 1772588399 MQCPNVFTNDBVPC-UHFFFAOYSA-N 442.441 4.644 0 1 IJAF O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c(Br)c1CO)C(F)F 1857630393 GREQBABHNZHCOV-UHFFFAOYSA-N 445.640 4.523 0 1 IJAF O=C(N[C@H]1CCCC[C@H]1O)c1c(-c2ccccc2F)noc1-c1ccc(F)cc1Cl 775007 FGZYFRKPCDHXDZ-ZWKOTPCHSA-N 432.854 4.974 0 1 IJAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2ccc(F)cc2)cc1 4049578 KIXGVLLQDUBGLQ-NOZRDPDXSA-N 432.495 4.675 0 1 IJAF CCOC(=O)NCCCCN1CC[C@@H]2[C@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1 26253505 OUIVTLSDYIXKFW-FYYLOGMGSA-N 429.511 4.801 0 1 IJAF NC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CC=C(c2c[nH]c3cc(Cl)ccc23)CC1 26499234 BGSCMPXCMQXFNP-DEOSSOPVSA-N 435.955 4.713 0 1 IJAF O=C(O)CCCCn1c2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc31)CCCC2 28127362 ALQISIGUVXFHCF-UHFFFAOYSA-N 444.528 4.715 0 1 IJAF COc1ccc(C(=O)Nc2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)cc1 28639857 HDOFRSOUPSLNLW-UHFFFAOYSA-N 437.835 4.786 0 1 IJAF CCN(CC)CC(=O)O[C@@H]1CC2(N(C)C)C[C@@H](c3ccccc3)C1[C@H](c1ccccc1)C2 40587835 UEUBYTWMTBOKMC-UOHAHCRKSA-N 434.624 4.922 0 1 IJAF CCCC[C@@H](CC)C(=O)OC[C@@]1(CO)C/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)O1 40866770 XFEWFVQQGALADA-KPVIDISKSA-N 428.447 4.526 0 1 IJAF Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCN1CCOCC1 40876613 HFUGPBREWMAERV-UHFFFAOYSA-N 440.547 4.621 0 1 IJAF CCCc1nc2cc3c(Nc4ccc(OC)c(OC)c4)ncnc3cc2n1CCCOC 40915027 VAZZUMPQOWAWOY-UHFFFAOYSA-N 435.528 4.729 0 1 IJAF O=C(O)C1CCN([C@H]2CC[C@@]3(C2)C(=O)c2cc(Cl)ccc2Oc2ccccc23)CC1 64390542 OSWDQWCAAIWPDM-XDHUDOTRSA-N 425.912 4.916 0 1 IJAF CC(=O)Nc1ccc(CN(C(=O)c2sc3ccccc3c2Cl)C2CCNCC2)cc1 95577866 UHHLYTRRYSHSBJ-UHFFFAOYSA-N 441.984 4.908 0 1 IJAF CCOc1ccc(Br)cc1/C=C\C(=O)Nc1ccc2c(c1)CCCN(C)C2 206764526 CYAPOTVSLHPRAV-XFFZJAGNSA-N 429.358 4.878 0 1 IJAF Cc1ccc(NC(=O)c2ccc(Cl)cc2)cc1C(=O)Nc1ccc(-c2ncc[nH]2)nc1 299859523 FVBCDTLAQHBJGO-UHFFFAOYSA-N 431.883 4.938 0 1 IJAF CC(=O)OCc1c(-c2ccc(F)cc2)oc2ccc(NC(=O)c3ccccc3)cc2c1=O 299867913 QTDIXIAGKWKJJW-UHFFFAOYSA-N 431.419 4.915 0 1 IJAF O=[S@@](CCCc1nc2cc(Cl)c(Cl)nc2[nH]1)c1ccc(Br)cc1 586960864 QKHGRSAZSQYXQF-QHCPKHFHSA-N 433.158 4.768 0 1 IJAF CC(C)(C)OC(=O)Nc1snnc1-c1nc2c(Br)cc(Cl)cc2[nH]1 587037890 KEUFPKYPKRPSGH-UHFFFAOYSA-N 430.715 4.844 0 1 IJAF CCCc1cc(=O)oc2cc(O[C@@H](C)c3nc4cc(C(=O)OC)ncc4[nH]3)c(Cl)cc12 587078163 JMSIAGTZPBLPDW-NSHDSACASA-N 441.871 4.597 0 1 IJAF Fc1cc2[nH]c(-c3cc(I)ccc3Cl)nc2cc1-n1cccn1 587182837 OGFTXAMFZYDQMG-UHFFFAOYSA-N 438.631 4.813 0 1 IJAF Cn1ncc(Br)c1C(=O)Nc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1 587208131 LRMGZEVRTFMMQT-UHFFFAOYSA-N 433.309 4.749 0 1 IJAF C[C@]1(c2ncccc2Br)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587319633 CJUJFMOEWGBXSW-RXVVDRJESA-N 428.257 4.963 0 1 IJAF CC(C)(C)OC(=O)NC[C@@]1(C2CCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335597 KPKWYOVVCDIVLZ-OFVILXPXSA-N 441.499 4.954 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1cc(OC)ccc1I)CC2=O 587472631 SLWYEUWDVVHVLV-SFHVURJKSA-N 438.261 4.664 0 1 IJAF O=C1C[C@H](c2c(Br)cnn2[C@H]2CCCCO2)Oc2c1ccc1c2CCCC1 587495673 FEVMEILTBCSKMK-RTBURBONSA-N 431.330 4.930 0 1 IJAF C[C@@]1(c2ccc(Br)c(N)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587541826 VYEZUBGNERRINX-NQIIRXRSSA-N 426.266 4.614 0 1 IJAF Cc1ccc(-c2noc(C[C@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)n2)cc1 587585892 IDKBMDDNSKPPNO-OFVILXPXSA-N 428.444 4.714 0 1 IJAF COC(=O)c1cc2c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)ccc(OC)c2o1 587617925 RISYLDPPVICHLE-GBXCKJPGSA-N 446.411 4.637 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCOc3cc(Br)ccc32)N1 587682902 MEGLPWFBLLGNTM-YPMLDQLKSA-N 441.138 4.911 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccn3c(Br)cnc23)N1 587686472 WGEQREGWLPYEPV-ABKXIKBNSA-N 439.126 4.622 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn3cccc(Br)c3n2)N1 587686636 WWMLXXGVKRISPP-XXFAHNHDSA-N 439.126 4.622 0 1 IJAF COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC(F)F 587716564 JLSMZPXPIKTFRM-GIGQVBGESA-N 430.264 4.864 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCC[C@H]2NC(=O)OC(C)(C)C)N1 587749409 PFNNMJSNTUNYBG-WYAVIUHXSA-N 427.358 4.785 0 1 IJAF COc1ccc([C@@H]2c3ccsc3CCN2Cc2cccn2C)cc1Cn1cc(C)cn1 962397718 LRJITSRIBSZECP-RUZDIDTESA-N 432.593 4.796 0 1 IJAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@](Cc2ccccc2Cl)([C@@H]2CCCS2)N1 963216950 ATFYVDDWIVNMFJ-FIXSFTCYSA-N 438.980 4.821 0 1 IJAF Cc1cc(C(=O)Nc2cccc([C@H](C)N3CCC(C(=O)NC4CCCCC4)CC3)c2)ccn1 1772573064 PRWDMTVBPNPHQS-FQEVSTJZSA-N 448.611 4.864 0 1 IJAF CN(C)C(=O)c1cc(NC(=O)c2cc(-c3ccccn3)ccc2Cl)n(-c2ccccc2)n1 1857667864 GQNXETYVZSVQDO-UHFFFAOYSA-N 445.910 4.542 0 1 IJAF CC(C)CC=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC(=O)[C@]4(C)[C@H]3CC[C@]12C 2356409176 AZTOSTJEOKPAMT-LEJGGFCXSA-N 432.645 4.509 0 1 IJAF CC=C(C)C(=O)O[C@@H]1c2c(C)coc2C[C@@H]2CC[C@H](OC(=O)C=C(C)C)[C@H](C(=O)O)[C@]21C 2356457432 PLKXEAMWXHMZJS-IGEVUGAUSA-N 444.524 4.690 0 1 IJAF Cc1cc(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)cc(C)c1O 12112190 PLHUFQAQZFGOOO-UHFFFAOYSA-N 438.959 4.948 0 3 IJAF NC1=N[C@H](c2cccc(Oc3ccc(Cl)cc3)c2)N(c2ccc(Cl)cc2)C(N)=N1 13559321 XUIBIPYYOOBIOH-IBGZPJMESA-N 426.307 4.934 0 1 IJAF Cc1cc(CCCCCOc2c(Cl)cc(C3=NCCO3)cc2Br)on1 27521251 NXGDVQYEJSYRGT-UHFFFAOYSA-N 427.726 4.968 0 1 IJAF CCN(CC)c1ccc(NC(=O)[C@]2(NC(=O)CCC(C)C)CCc3ccccc3C2)cc1 28351171 PGASROOBWFBOMO-MHZLTWQESA-N 435.612 4.951 0 1 IJAF O=C(NCCCNc1ccnc2cc(Cl)ccc12)c1c(F)c(F)c(F)c(F)c1F 40862176 OQIOMMZOGWPZDA-UHFFFAOYSA-N 429.776 4.816 0 1 IJAF O=C1CS[C@@H](c2ccc(O)cc2)N1c1nnc(Cn2c3ccccc3c3ccccc32)o1 53294787 CTVNZFFZJFDRLG-QHCPKHFHSA-N 442.500 4.710 0 1 IJAF CCn1c(CN2C(=O)COc3c(Cl)cccc32)nnc1SCc1ccc(Cl)cc1 71316988 CMTMTAWDHJYJFH-UHFFFAOYSA-N 449.363 4.823 0 1 IJAF Cc1ccc2c(Cl)c(C(=O)Nc3ccc(C(=O)NCCCN(C)C)cc3)sc2c1 84689694 YJQDSAKIPOCNPU-UHFFFAOYSA-N 429.973 4.797 0 1 IJAF COC(=N)c1nc2ccc3ncnc(Nc4ccc(Br)cc4F)c3c2s1 96270445 ZBELDPMWYXDLNY-UHFFFAOYSA-N 432.278 4.856 0 1 IJAF in-vitro COc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1 96283868 XYZIPKBTOPMPRH-UHFFFAOYSA-N 442.544 4.983 0 1 IJAF COC1(c2ccccc2)CCN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CC1 143240144 MAVKFUFZJPOWRW-UHFFFAOYSA-N 444.501 4.838 0 1 IJAF C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3ccccc3[nH]2)C1=O 147685419 QSDWWLCEDWKTOT-PUAOIOHZSA-N 429.451 4.880 0 1 IJAF O=C(Nc1ccc(C(F)(F)F)cc1)N1C[C@@H]2C[C@@H]1CN2c1ncccc1C(F)(F)F 169344554 GGCUQWMATLQJPZ-UONOGXRCSA-N 430.352 4.614 0 1 IJAF O=C1N=C(CCc2ccc(O)cc2)[C@H](C(=O)CCc2ccc(O)cc2)[C@H](c2ccccc2)N1 169729772 LGFMVQXINZLQTI-FTJBHMTQSA-N 442.515 4.754 0 1 IJAF Cc1nc([C@@H]2C[C@H]2c2nc3ccccc3n2Cc2ccccc2)cc(-n2nc(C)nc2C)n1 205280965 WHRFJZSNZMNANE-NHCUHLMSSA-N 435.535 4.652 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3c(C)ccc(C)c3[nH]2)c1 586930619 MWMKJHDWSPOOIS-UHFFFAOYSA-N 440.613 4.868 0 1 IJAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2cc(Cl)c(Cl)cc2[nH]1 586953699 QISWSVMUDFHMAA-UHFFFAOYSA-N 425.322 4.794 0 1 IJAF CCOC(=O)CC[C@@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338515 OGWGSQXITCOKSY-NOZRDPDXSA-N 435.451 4.524 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cccc(S(C)(=O)=O)c1)(c1cc(C)ccc1C)O2 587407681 CDCSNSBWNRDLQG-RUZDIDTESA-N 435.545 4.507 0 1 IJAF CC(C)NC(=O)Nc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587574508 XBUCQXAFVWQORW-PXDATVDWSA-N 432.476 4.799 0 1 IJAF COC(=O)c1sc2ncc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2c1C 587617177 IXGFJRVWAXJJET-NQIIRXRSSA-N 447.468 4.800 0 1 IJAF CCOC(=O)C[C@@]1(C(Cl)(Cl)Cl)N[C@H](C)Cc2ccc(F)c(Br)c21 587683106 NTNXDNMQYCCZDJ-XLKFXECMSA-N 447.559 4.641 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Br)cc3[nH]ncc23)N1 587686113 SJFMCQLVWSPMCL-QPFGOUBPSA-N 439.126 4.851 0 1 IJAF COc1cccc([C@@]2(CC(=O)C(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587719218 KRRNSANNQDCDAP-PRWKNARSSA-N 442.275 4.599 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/N(C)C)([C@@H](C)Oc2ccccc2)N1 587739404 GUGKVYDLBJZDIW-MKGYUBKQSA-N 433.365 4.861 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2cccnc2)(c2ccc3c(c2)CCO3)N1 587771643 BZNLDZONZSWXDY-LFVRLGFBSA-N 439.328 4.744 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC[C@]23CCN(C(=O)OC(C)(C)C)C3)N1 587773149 JKNVRUPWPPBKOO-OBVPDXSSSA-N 439.369 4.739 0 1 IJAF COc1cc(/C=C/[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OC(C)=O 587809676 USPUGXJTWOYRMW-BKVBMIDBSA-N 434.305 4.811 0 1 IJAF CC(C)CS(=O)(=O)c1cccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587848265 HTZBORDTHSGXCM-RNODOKPDSA-N 440.378 4.642 0 1 IJAF Cc1cc(C)nc(SC[C@]2(C3CC3)N[C@@H](C)Cc3cc(Br)c(F)cc32)n1 587848762 XSRVRLRMBOCRES-RNODOKPDSA-N 436.394 4.927 0 1 IJAF COC(=O)Cc1cc(OC)n(-c2cccc(Cl)c2Oc2ccccc2OC)c1OC 587942429 ZDNWOYWOEGWNLN-UHFFFAOYSA-N 431.872 4.664 0 1 IJAF Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1-c1cn[nH]c1 621485946 VHGYEFKCIWKTNI-UHFFFAOYSA-N 432.553 4.975 0 1 IJAF O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(Cc4ccc(F)cc4)o3)cc2)CC1 653808106 LUIBAIZCXIJLKX-QAQDUYKDSA-N 437.471 4.800 0 1 IJAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]1(c1ccccc1)[C@H]1C[C@@H]1C(=O)O 961745936 BUBDWAIVSDCFAP-CLHVYKLBSA-N 448.563 4.802 0 1 IJAF COc1ccc([C@H]2c3ccsc3CCN2Cc2cccn2C)cc1Cn1cc(C)cn1 962397723 LRJITSRIBSZECP-VWLOTQADSA-N 432.593 4.796 0 1 IJAF COCCn1c(C)c(C)c([C@@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c1C 962955844 MPWLRPFKIPWLRW-QFIPXVFZSA-N 436.518 4.819 0 1 IJAF COc1cccc([C@@H]2SCCC(=O)N2CCNc2ccnc3cc(Cl)ccc23)c1 1772581040 CYNRWKKJNUWLBL-QFIPXVFZSA-N 427.957 4.973 0 1 IJAF COCCOc1c(C(=O)O)cccc1-c1cc(C)cc(Nc2nccc(C(F)(F)F)n2)c1 1772649595 DXXGCVQLBGBMGX-UHFFFAOYSA-N 447.413 4.938 0 1 IJAF CC(C)(C)NC(=O)[C@H](c1ccccc1F)n1c(=O)c(-c2ccccc2)nc2ccccc21 95605157 CJHULAXGNZAVBE-QHCPKHFHSA-N 429.495 4.707 0 3 IJAF CCCCCCC1=NO[C@@H](c2c(F)cccc2Cl)[C@@H]1C(=O)NCCN(CC)CC 4310607 PUHYGPHTMRXDAL-RTWAWAEBSA-N 425.976 4.951 0 1 IJAF CC1=NC(C)=C(C(=O)O)[C@H](c2cccc(C(=O)O)c2)/C1=C(\O)OC/C=C/c1ccccc1 28568125 PJVKDRACEUPJIP-WUNINGJWSA-N 433.460 4.801 0 1 IJAF O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)/C(=C/C1CCCCC1)c1ccccc1 28818643 CQJHTWQUBNDJEJ-LHLOQNFPSA-N 445.607 4.785 0 1 IJAF COc1cc(-c2nn(-c3ccccc3)[n+](-c3ccccc3)n2)ccc1OCc1ccccc1 29131188 GWCFDNUEBOEEKE-UHFFFAOYSA-N 435.507 4.799 0 1 IJAF CC1(C)C(c2cccc(C(F)(F)F)c2)=C(c2nc3c(C(N)=O)cccc3[nH]2)C(C)(C)N1O 40406377 NAFNYMPDGMISHZ-UHFFFAOYSA-N 444.457 4.853 0 1 IJAF O=C(NCC1CCOCC1)c1cnc(Nc2cccc(Br)c2)cc1C1CC1 40936660 MFMYBHHGKONKNN-UHFFFAOYSA-N 430.346 4.622 0 1 IJAF O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccccc5)cnc4s3)c(F)c2)C1 66113247 QMNUVBHTCZWIBM-UHFFFAOYSA-N 433.508 4.605 0 1 IJAF Fc1ccccc1CCNc1ncnc2c1nc(-c1ccoc1)n2CCc1ccccn1 82180747 QELFKFALGQJFKU-UHFFFAOYSA-N 428.471 4.518 0 1 IJAF COC(=O)N1C=CC=C([C@@H]2C(C(=O)OCC(C)C)=C(C)N=C(C)/C2=C(/O)OCC(C)C)C1 100050463 LQZLVFZEWVKLTB-PGVNHDJNSA-N 446.544 4.515 0 1 IJAF C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@@](O)(c3ccccc3)CC2)cc1)C(F)(F)F 101176261 BZCSWBLULJWALH-XWGVYQGASA-N 447.497 4.891 0 1 IJAF CCCc1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccc1 113760788 HZOFIHKGEPDKJZ-UHFFFAOYSA-N 444.491 4.528 0 1 IJAF COc1ccc(C(N)=O)cc1-c1ccc2c(c1)CCCN2C(=O)c1c(F)cccc1Cl 141868791 CNQARGNTGJZZIE-UHFFFAOYSA-N 438.886 4.847 0 1 IJAF CN(c1nc2cc(F)ccc2o1)[C@@H]1CCc2c(CC(=O)O)c3cc(Cl)ccc3n2C1 203541100 UVQNMSXKYZTFFY-CQSZACIVSA-N 427.863 4.653 0 1 IJAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc3ncccc3c2[nH]1 586935071 GFJLGCDQNNBXEP-LJQANCHMSA-N 440.594 4.501 0 1 IJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc(F)c(F)c(F)c3[nH]2)C[C@@H]2CCCC[C@H]21 586959496 LEGSFAYMARENKD-VUCTXSBTSA-N 435.471 4.675 0 1 IJAF CC[C@H]1CCc2c(sc3nc(-c4ccc(-c5nc6c(O)nncc6[nH]5)cc4)nc(O)c23)C1 587037268 CGXDXJCGLXBVGP-NSHDSACASA-N 444.520 4.618 0 1 IJAF CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@@H]1c1nc2ccc(S(N)(=O)=O)cc2[nH]1 587072715 VKSLXFRJEWGKRN-FOFINAFOSA-N 436.364 4.883 0 1 IJAF COc1ccc(Cc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)c(F)c1 587150061 YSSFIYMFUGPNIU-UHFFFAOYSA-N 445.903 4.756 0 1 IJAF COc1cc2c3c(c1)O[C@@](c1ccncc1)(c1c(N)sc4c1CCC(C)(C)C4)[C@@H](C2)C3=O 587450650 GZLGMHWLCNGYNV-HFJWLAOPSA-N 446.572 4.940 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(Cc1ccc(F)cc1)C1CCOCC1 587572636 SYBWPZLNCGMXDN-JYFHCDHNSA-N 434.463 4.901 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2n[nH]c3ccc(Br)cc23)N1 587682850 LTZXVHCIYKBSFD-WNWIJWBNSA-N 439.126 4.851 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CC(C(=O)O)(c3cccc(Cl)c3)C2)N1 587694809 ALFPJUPWQGJEAV-SEKRXSDASA-N 438.724 4.788 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc[nH]2)(c2cc(Cl)ccc2N)N1 587695975 KHWBMYJDEHBSKI-YBTHPKLGSA-N 434.740 4.978 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)c2ccncc2)(C(F)(F)F)N1 587701158 BYUAKPMOIPQFFK-BMLIUANNSA-N 431.227 4.548 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(OCCN3CCCC3)c2)N1 587764226 CGRUNXRGTQHCLA-IVZQSRNASA-N 433.365 4.686 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CC3=Nc4ccc(O)cc4OC3=C2)N1 587798853 WTFMTCHOWAFPIN-WSVYEEACSA-N 427.273 4.642 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](/C(Br)=C/Nc2nccs2)N1 587852779 ITSZJTPOXYBQSQ-WYDKYRJISA-N 447.171 4.968 0 1 IJAF COc1cc2c(cc1OC)[C@](CC(=O)C(F)(F)F)(c1ccc(Cl)cc1)N(C)[C@H](C)C2 962637778 UAGVNQWVZQOBKU-ASSNKEHSSA-N 441.877 4.999 0 1 IJAF CN(C)C(=O)c1ccc2c(c1)[C@@](C)(c1cc(-c3ccc(Cl)cc3Cl)no1)NCC2 962935111 XZZWEOLIMVLCGX-QFIPXVFZSA-N 430.335 4.759 0 1 IJAF CN1C(=O)C[C@@H]2CN[C@](C)(c3cc(-c4c(Cl)cccc4Cl)no3)c3cccc1c32 963017086 BIKWRRVLYLTBJY-IPQOISQHSA-N 428.319 4.965 0 1 IJAF O=C(O)COC[C@H]1CC[C@H](CNC(=O)N(c2ccccc2)c2cc(F)cc(F)c2)CC1 1772648447 VPMHZEHJPFKMPP-QAQDUYKDSA-N 432.467 4.720 0 1 IJAF O=C(CN(Cc1ccccc1)c1ccc(Cl)cc1)N1CCN(c2ccc(F)cc2)CC1 1772653285 RCWNZXJUPJVWCS-UHFFFAOYSA-N 437.946 4.835 0 1 IJAF C[C@@H]1CO[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@H]2C)[C@H](O)C1 2356480545 IAVFKUUCHOFYAF-JZVAOLOBSA-N 432.645 4.765 0 1 IJAF CC(C)(C)n1nnnc1[C@H](c1cccs1)N(Cc1ccc(Cl)cc1)C[C@@H]1CCCO1 57614188 PKDQPZHGBXEAQY-ICSRJNTNSA-N 446.020 4.914 0 3 IJAF O=C1N[C@H](Cc2ccccc2)c2nc3cc(F)ccc3c(=O)n2-c2cc3ccccc3cc21 61921355 CHTLMIOKZLFXEF-HSZRJFAPSA-N 435.458 4.705 0 3 IJAF CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCc2ccccc2N)cc1 4037547 AXPMUHWLXZKYDC-VWNXMTODSA-N 449.938 4.729 0 1 IJAF C[C@H]1CCC[C@H](NC(=O)CNC(=S)N(Cc2ccc(F)cc2)C2CCCCC2)[C@@H]1C 4672566 TVXDYQVOJSRYIB-SVMVAKDDSA-N 433.637 4.776 0 1 IJAF O=C(c1ccccc1)N1C[C@@H]2C[C@H](C1)Cn1c2c(-c2cc3ccccc3s2)ccc1=O 25225087 VBCIXHOARCWYRL-XLIONFOSSA-N 426.541 4.990 0 1 IJAF biogenic CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CC[C@H](F)C1)c1ccccc1 28827238 PHEQKOZPWQBPMC-RDPSFJRHSA-N 429.486 4.641 0 1 IJAF CC(C)(C)[C@H](O)c1nc2c(C(F)(F)F)cccc2c(O)c1C(=O)Nc1nccs1 29229647 BXSRUDNNNKMNFU-OAHLLOKOSA-N 425.432 4.748 0 1 IJAF Cn1cc(-c2ccn3c(N)c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)cnc23)cn1 40395664 CQNQMHOGZFHERM-UHFFFAOYSA-N 441.470 4.767 0 1 IJAF CC[C@@H](C(=O)OC[C@]1(CO)C/C(=C/c2cccc(C(F)(F)F)c2)C(=O)O1)c1ccccc1 40893838 RGAHVFHIOCJMLU-DKSSXKLSSA-N 448.437 4.504 0 1 IJAF CCCCNC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccc(Br)cc1 45498716 GXBKFDSPOYVHTA-OAQYLSRUSA-N 447.373 4.924 0 1 IJAF CN(Cc1coc(-c2ccc(Br)cc2)n1)[C@@H]1CCN(Cc2ccccc2)C1 72103258 JYJMKDXHBSWCKF-OAQYLSRUSA-N 426.358 4.810 0 1 IJAF CCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1csc(-c2ccc(Cl)cc2)n1 103280970 SITHCODSMDKIPW-LJQANCHMSA-N 446.956 4.825 0 1 IJAF O=S(=O)(Nc1cccc(-c2ncon2)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 108743360 MMMGHCYYXHDMDC-UHFFFAOYSA-N 437.321 4.575 0 1 IJAF O=C(Nc1nc(CCCO)cs1)c1ccc(CNc2ccccc2C(F)(F)F)cc1 140743954 RLLOXIRPCGZAHM-UHFFFAOYSA-N 435.471 4.951 0 1 IJAF CCCCOc1ccc(C(=O)Nc2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)cc1 167724586 BVZCGLCFZXNYBO-UHFFFAOYSA-N 431.536 4.671 0 1 IJAF Cc1nn(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2F)c(C)c1CC(=O)O 168928512 DKQOKSYQQOQJQG-UHFFFAOYSA-N 449.404 4.586 0 1 IJAF Clc1ccccc1CCNc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1 203006949 OJBYRZVTKGTELW-UHFFFAOYSA-N 433.741 4.891 0 1 IJAF COC(=O)[C@@H]1C(O)=C2C(=Nc3ccccc3N[C@@H]2c2cc3c(cc2Cl)OCO3)C[C@@H]1C 299881325 NUZPSUTWBVJMGG-ZWPURAAJSA-N 440.883 4.949 0 1 IJAF CCCCOc1cc2nc(CSc3ncccc3C(=O)O)[nH]c2cc1Br 586966422 DGENRROYFGDXGJ-UHFFFAOYSA-N 436.331 4.890 0 1 IJAF O=C1CSc2ccc(-c3nc4cc(Br)c(Br)cc4[nH]3)cc2N1 587042279 CIMSWMMDAHQPLD-UHFFFAOYSA-N 439.132 4.799 0 1 IJAF Cc1c(Br)ccc2[nH]c(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)nc12 587118904 SFFCIIHIKFHZRF-UHFFFAOYSA-N 426.196 4.552 0 1 IJAF Cc1nc(N(C)C)ncc1-c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 587194510 HIGNBPMNISFVSN-UHFFFAOYSA-N 440.429 4.665 0 1 IJAF CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2cccc(OC(F)(F)F)c2[nH]1 587198887 UXDJEIJQAHHEHG-UHFFFAOYSA-N 426.398 4.987 0 1 IJAF CC(C)(C)OC(=O)N1C[C@@H]2[C@H](C1)C[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341332 WDNLCRLVUBFCFE-CHSROABHSA-N 439.483 4.516 0 1 IJAF CC(C)(C)OC(=O)[C@]1(C2=COCCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587361492 ZAYHCHOWSLLKEI-PXDATVDWSA-N 440.467 4.665 0 1 IJAF COc1cc2c3c(c1)O[C@@](C)(c1cccc(NC(=O)c4ccccc4OC)c1)[C@@H](C2)C3=O 587426972 BRUAMMFIXJDMSY-FNZWTVRRSA-N 429.472 4.619 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCc3c(C(=O)O)noc3C)cc1)CC2=O 587486370 UBLANFHWSCZVCO-OAQYLSRUSA-N 437.448 4.625 0 1 IJAF CCN(CC)c1ccc(-c2nn(C(=O)NC3CCCCC3)c(=O)c3ccccc23)c(O)c1 587665451 PCQOATCJKJSBEN-UHFFFAOYSA-N 434.540 4.506 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Cl)cc2)(c2ncccn2)N1 587698105 HUOJHOWSVLIABF-FKIZINRSSA-N 432.724 4.858 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)O)(c2ccc(F)c(F)c2)N1 587726350 WOSBZQOCHZOVIM-GIGQVBGESA-N 428.248 4.509 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2ccc(N)c(N)c2)N1 587744904 DBYKXHTXAVUYGY-DMZKTXOQSA-N 426.333 4.579 0 1 IJAF COCCn1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(OC)ccc21 587754932 FOHIFNKVZFHLRK-XMHCIUCPSA-N 447.348 4.822 0 1 IJAF COc1ccc([C@]2(C3CCOCC3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587834525 LCPVCRCDBQULOR-RCDICMHDSA-N 434.349 4.801 0 1 IJAF CCOC(=O)CC[C@]1(c2cccs2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587846031 GHAALGDIZKVCLF-BUXKBTBVSA-N 426.351 4.771 0 1 IJAF O=C1N(c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@H](O)N1c1ccc(Cl)c(C(F)(F)F)c1 653713271 SPKZPOVHHSWIMC-KBPBESRZSA-N 441.620 4.749 0 1 IJAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@H]1c1[nH]nnc1-c1ccccc1 961780632 WONQMXWJPFFFAV-QHCPKHFHSA-N 431.540 4.712 0 1 IJAF CC(C)OC(=O)[C@]1(c2ccccc2)C[C@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1 1772653866 FGUAQYXGDVSXPL-OFVILXPXSA-N 427.972 4.533 0 1 IJAF CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CCCN)o2)C1=O 1857574023 MSTYWKYTPASDNI-ATVHPVEESA-N 442.566 4.574 0 1 IJAF Cc1ccc(-c2ccc3c(c2)COCC(=O)N3Cc2ccc(C(=O)N(C)C)cc2)cc1C 205233497 YVYSSDDTASEZJS-UHFFFAOYSA-N 428.532 4.736 0 3 IJAF Cn1c(O)c(C(=O)C[C@@H](Nc2cccc([N+](=O)[O-])c2)c2cccs2)c(=O)c2ccccc21 3846500 QPKZCGDDKHZAFJ-QGZVFWFLSA-N 449.488 4.640 0 1 IJAF biogenic O=C(c1cccnc1)N1C[C@H](CN2CCC(c3ccccc3)CC2)[C@@H](c2ccccc2)C1 6579200 CFLAMLZFZMSEKG-RRPNLBNLSA-N 425.576 4.817 0 1 IJAF COc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O 28383326 OJEHHOORWJQTJV-QFIPXVFZSA-N 438.568 4.830 0 1 IJAF O=C(NCCCNCc1ccccc1OC(F)(F)F)Nc1ccc(C(F)(F)F)cc1 28386613 APSLXGCJDDWMBA-UHFFFAOYSA-N 435.368 4.905 0 1 IJAF CCCCC(=O)Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)C)ccn23)n1 28963743 RZEVVXNRODUQMA-UHFFFAOYSA-N 446.530 4.788 0 1 IJAF C=Cc1sc(CNCCCNc2cc(=O)c3ccccc3[nH]2)c(C)c1Br 38839846 VITKBSBYPGCAEU-UHFFFAOYSA-N 432.387 4.895 0 1 IJAF COC(=O)[C@@H](Oc1ccc(Cl)cc1)c1ccc(Oc2ccc(S(C)(=O)=O)cc2)cc1 39242731 XLZMWXAZZOGNEO-NRFANRHFSA-N 446.908 4.829 0 1 IJAF O=C(c1nccs1)N1CCC(N[C@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 72184644 WHNRKEGQQWVYRC-LJQANCHMSA-N 446.498 4.541 0 1 IJAF CN(C(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccccc1)C1CCCCC1 82214668 QMCAWOSDCASMNJ-UHFFFAOYSA-N 444.535 4.889 0 1 IJAF Cc1ccccc1[C@H](C(=O)NC1CCCCC1)N(C(=O)Cn1cccn1)c1cccc(F)c1 95579749 PQAFEOISXXEZFN-RUZDIDTESA-N 448.542 4.554 0 1 IJAF COc1cccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4C(=O)Nc3ccccc3Cl)cc2)c1 100106066 XPWLWTPVRUVKEB-UBRQYEGLSA-N 433.939 4.987 0 1 IJAF CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C(C)C)s2)cc1 103235246 UGKIQJDGIHMGBD-UHFFFAOYSA-N 428.579 4.908 0 1 IJAF CC(=O)OC[C@@]1(C(=O)O)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@H](CC[C@H]12)[C@H](COC(=O)C(C)C)C3 142842609 YXAGJAFSQKHJEB-FZPUJETFSA-N 448.600 4.843 0 1 IJAF c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)cc3n(C3CCCCC3)c2cn1 143223635 JNWDMRNNBZSXQY-UHFFFAOYSA-N 427.556 4.638 0 1 IJAF C[C@@H]1[C@@H](CC(=O)O)c2cc(OCc3cccnc3)ccc2N1C(=O)c1ccc(Cl)cc1 206125471 QQYWEKOWXMFVDE-FOIQADDNSA-N 436.895 4.921 0 1 IJAF COCCc1[nH]nc(-c2cc(C(=O)N3CC(c4ccc(C#N)cc4)C3)c(C)cc2C)c1Cl 218964329 PXINUUZTIKSLIM-UHFFFAOYSA-N 448.954 4.647 0 1 IJAF Cc1cccc(C)c1-c1onc(C)c1NC(=O)NCc1ccc(OC2CCOCC2)nc1 299854395 XXJMMZQUHWAKQR-UHFFFAOYSA-N 436.512 4.541 0 1 IJAF CCCn1cnc2cc(-c3nc4cc(Br)ncc4[nH]3)cc(Br)c21 587003642 KYTPGLWODJUVQU-UHFFFAOYSA-N 435.123 4.910 0 1 IJAF O=S(=O)(O)c1ccc2nc(-c3csc(-c4cc(Cl)cc(Cl)c4)n3)[nH]c2c1 587015252 ITKDKJYPNQILDI-UHFFFAOYSA-N 426.306 4.907 0 1 IJAF Nc1ncc(-c2nc3c(Br)cnc(Cl)c3[nH]2)c(-c2ccccc2Cl)n1 587061269 TXKRTYZWUGZJOB-UHFFFAOYSA-N 436.100 4.733 0 1 IJAF Cc1ccc2c3c(c4c(nc13)[C@@H](OC1CN(C(=O)OC(C)(C)C)C1)C4)-c1ccccc1C2=O 587098501 VRGSLAUEARLAKI-FQEVSTJZSA-N 442.515 4.988 0 1 IJAF O=C1c2ccc(O)cc2O[C@](c2ccc(F)cc2)(C2CCNCC2)[C@H]1c1ccc(F)cc1 587338695 UUWVGHDMUGZZHT-AZGAKELHSA-N 435.470 4.924 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@H]([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1 587342081 YPKWZTBRQIWRIM-YVPSIOQSSA-N 441.499 4.906 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)Nc2c(Br)cc(Cl)cc21 587460600 USLYWOYDCTXKJR-LJQANCHMSA-N 436.689 4.573 0 1 IJAF CN(C)/C=C1/N(C(=O)OC(C)(C)C)CCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587513255 IZZWHOYZKMKPPL-JYACYGOOSA-N 426.557 4.703 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(Br)ncc1Cl 587546583 OVSGFZOXIMSFNF-QFBILLFUSA-N 432.657 4.906 0 1 IJAF CC(C)(C)OC(=O)N1CCCC[C@@H]1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582868 ONAHWDUJIBSMQT-WVBUVRCRSA-N 425.481 4.512 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1cccnc1)c1ccc2c(c1)CCO2 587589940 YWNZTKUWEUQVFN-SQHAQQRYSA-N 437.451 4.628 0 1 IJAF CCOc1ccc([C@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587599759 ZUORJTKAJZSMSU-DHLKQENFSA-N 434.444 4.513 0 1 IJAF CC(C)(C)c1[nH]c2ccc(S(C)(=O)=O)cc2c1[C@](O)(c1ccccc1)C(F)(F)F 587650391 UEDPTSIBXYRHKJ-HXUWFJFHSA-N 425.472 4.667 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(Cc3ccc(Br)cc3C2)N1 587678684 CRMLPQPDQIPISX-YPMLDQLKSA-N 425.139 4.879 0 1 IJAF COc1ccc([C@]2(C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)c(OC)c1 587706791 RGTKQVHKLYJSOS-MGNBDDOMSA-N 448.254 4.946 0 1 IJAF CC(=O)[C@@]1(c2ccc(C(F)(F)F)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587712933 MEDTXXOYWQLSEC-MGNBDDOMSA-N 430.239 4.974 0 1 IJAF Cc1ccc(-n2nnc([C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)c2C)cc1 587760645 PKRMMCZSZYKDGY-LRTDBIEQSA-N 429.337 4.583 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(Oc3ncccn3)cc2)N1 587772694 GCLCAXIAWUGMHM-LRTDBIEQSA-N 428.305 4.968 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](Cc2ccccc2)(c2c[nH]c(C(=O)O)c2)N1 587789529 DQTVBJJUYJMSKG-DMZKTXOQSA-N 443.316 4.635 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccccc1OC(F)(F)F 587868847 UVUPVEOYZAPJOZ-UHFFFAOYSA-N 431.292 4.560 0 1 IJAF CCOC(=O)c1cc(Br)c2[nH]c([C@@H](C)Cc3ccc(OC)c(OC)c3)nc2c1 587925572 FFJFFZHJOKXXSB-LBPRGKRZSA-N 447.329 4.866 0 1 IJAF c1ccc(-c2cn([C@H](CN3CCNCC3)c3ccc4sc5ccccc5c4c3)nn2)cc1 653874612 MXUJDESTICQEDA-XMMPIXPASA-N 439.588 4.808 0 1 IJAF COc1cccc(N(C(=O)OC[C@H]2CC[C@H](COCC(=O)O)CC2)c2ccccc2)c1 1772588443 RPNYUFBHLRPFJE-WGSAOQKQSA-N 427.497 4.878 0 1 IJAF Cc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)cc3c2[nH]c2ccccc23)cc1 1857564432 QXSQOPAJVZBGIB-UHFFFAOYSA-N 426.519 4.607 0 1 IJAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@](C)(O)CO2 2356509386 NHBDEADLHQSGDF-JBJBHNMSSA-N 430.629 4.829 0 1 IJAF CCCCCN1CC(=O)N2C[C@H](c3ccc(C)cc3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2130093 IVETUHWCHAECJQ-JIPXPUAJSA-N 429.564 4.698 0 1 IJAF biogenic Cc1ccc([C@H]2CN3C(=O)CN(Cc4ccccc4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2131167 JZCQMWMZJHQOFI-RNWIMVQKSA-N 449.554 4.708 0 1 IJAF biogenic CN(C)[C@@H]1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3N)cc2)c2ccccc21 13758046 SVGQMUSTEVQPIA-HSZRJFAPSA-N 428.536 4.564 0 1 IJAF COc1ccc(NC(=O)[C@H]2C[C@@H]3CCCN3[C@@]23C(O)=Nc2c(C)cc(Cl)cc23)cc1 15972860 NXXMKOFORGUWMC-XKDCRVNJSA-N 425.916 4.577 0 1 IJAF C[C@H]([C@H](c1ccc2cc(OCc3ccc(C(=O)O)cc3)ccc2c1)n1ccnc1)N(C)C 28335882 DMLUZARQJJUBAJ-IQGLISFBSA-N 429.520 4.853 0 1 IJAF CC1=C(C(=O)O)[C@H](c2ccc(OCCn3c4ccccc4c4ccccc43)cc2)NC(=O)N1 28706622 MWYILUFIXQCFSK-DEOSSOPVSA-N 441.487 4.586 0 1 IJAF Cn1c(=O)nc(NC2CCN(Cc3ccc4ccccc4c3)CC2)c2cc(Cl)ccc21 36126668 QDLQBKBQLRPJEG-UHFFFAOYSA-N 432.955 4.817 0 1 IJAF COc1ccc2sc(CNCCCNc3cc(=O)c4ccccc4[nH]3)c(Cl)c2c1 45325179 QAUVEYPFXVRZKM-UHFFFAOYSA-N 427.957 4.997 0 1 IJAF CN(CCCF)C(=O)c1cc2ccccc2c(-c2ccc(I)cc2)n1 45483894 QJIFXKOIKACWEI-UHFFFAOYSA-N 448.279 4.938 0 1 IJAF CCOc1ccccc1-c1nc(C(=O)N(C)CC(=O)OCCC2CCCCC2)cs1 82074127 OMQMJWWMLSLHIJ-UHFFFAOYSA-N 430.570 4.794 0 1 IJAF CC(C)[C@@H]1C/C=C/C[C@H](C)Oc2ccccc2C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1 100088139 IUIBHAPUJAWKAG-QZIUJHSDSA-N 434.580 4.628 0 1 IJAF O=C(Nc1ccc(F)c(Cl)c1)c1cc(Br)nn1-c1ncccc1Cl 103291019 USJCERQPSHYCTO-UHFFFAOYSA-N 430.064 4.728 0 1 IJAF C[C@@H](Nc1ncnc2c1CN(c1ccc(Cl)cn1)CC2)c1ccc(C(F)(F)F)nc1 114992868 VCVJHUNWPOOPQN-GFCCVEGCSA-N 434.853 4.675 0 1 IJAF Cc1onc(-c2ccc(Cl)cc2)c1COc1ccc(C(=O)NCC(F)(F)F)cn1 141281696 YJMBMXMMKOPBLD-UHFFFAOYSA-N 425.794 4.570 0 1 IJAF Cc1nc([C@@](C)(CC(C)(C)C)NC(=O)c2cc(OCC(F)(F)F)c(C3CC3)cn2)no1 146313022 WBWCBPVTIJFNJL-HXUWFJFHSA-N 440.466 4.673 0 1 IJAF O=[S@](CCN1CCN(CCCc2ccccc2)CC1)C(c1ccccc1)c1ccccc1 224985862 OSQGMONXHXSENF-JGCGQSQUSA-N 446.660 4.775 0 1 IJAF COc1cc(C(F)F)ccc1-c1ncnc2cc(S(=O)(=O)Nc3nccs3)ccc12 225044217 NDAQBIHLEAGCGE-UHFFFAOYSA-N 448.476 4.500 0 1 IJAF CC[C@@H](C)C(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C 238747660 IOXHALXVPJBYBH-GBSMKCJWSA-N 430.497 4.552 0 1 IJAF CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@]1(C)C[C@@H]2[C@H](O)C[C@@H]3[C@H]([C@H]2C1)C3(C)C 257560455 UYWXWYBEHLAUEW-PNLFTVDRSA-N 444.568 4.627 0 1 IJAF endogenous,in-man CN1[C@H]2CC[C@H]1[C@@H](C(=O)Nc1ccc(Br)nc1)[C@@H](c1ccc(Cl)cc1)C2 261088327 DAXFTWVNVGRVQC-ZMMAXQRCSA-N 434.765 4.703 0 1 IJAF Clc1cc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c2c(Cl)n1 587001753 PXQMJRPKMONUDR-UPHRSURJSA-N 427.085 4.969 0 1 IJAF Cn1nc(-c2nc3c(Cl)ncc(F)c3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587131118 YHYWMFMAZTYODO-UHFFFAOYSA-N 444.804 4.968 0 1 IJAF CC(=O)N[C@H](Cc1nc2cc(OC(C)C)c(Br)cc2[nH]1)c1ccc(C)cc1 587207365 RNROWCBOSXUUSB-QGZVFWFLSA-N 430.346 4.841 0 1 IJAF O=C(O)Cc1ccc2c(c1)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1ccccc1C2=O 587529294 NAGSDUKFUOUUDY-MUUNZHRXSA-N 438.479 4.646 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCOc1cc(Br)ccc12 587545457 MMMAQMAEJVSOCB-UGKGYDQZSA-N 439.261 4.794 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1cc(Cl)cc(Cl)c12 587551962 LSRZRTVXJJXNPI-UWJYYQICSA-N 428.227 4.508 0 1 IJAF Cn1cc(-c2cc3ccccn3c2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1 587587323 MGQXWNJQUCVEAL-ATIYNZHBSA-N 437.455 4.748 0 1 IJAF C[C@H](Oc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cl)C(=O)O 587694456 LSMIAAPEXXEPSS-AUSHCKSDSA-N 442.712 4.717 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCC(=O)NC(C)(C)C)cc2)N1 587756100 PXVUMLHTQPDASS-ZSEKCTLFSA-N 449.364 4.505 0 1 IJAF CC(C)CCN1C(=O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587764660 AQDFCILTWMRGGQ-FPTDNZKUSA-N 431.349 4.759 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OC(=O)c3cccnc3)cc2)N1 587773045 HNQQLVABVZNFAT-ASSNKEHSSA-N 441.300 4.826 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H]2CCN(C(=O)OCc3ccccc3)C2)N1 587775822 VCRBBQGIWOWLHA-WDUKFBBWSA-N 447.348 4.822 0 1 IJAF COc1cc(C[C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OC 587810014 WCHBCGOLJCEVFX-XUSGNXJCSA-N 438.337 4.606 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/C(=O)O)(c2ccc3c(c2)CCCC3)N1 587832432 YUQMUIRRKASGCN-YBWUJAAGSA-N 444.344 4.886 0 1 IJAF Cc1ccc2c(c1N)[C@]1(c3ccccc3C2=O)c2ccsc2CCN1Cc1cccn1C 962399662 RTPUDKIHXWLBIZ-MHZLTWQESA-N 439.584 4.872 0 1 IJAF COc1cccc2c3c(cnc12)CCN[C@@]3(c1ccc(OC(C)=O)cc1)c1cccc(C)c1 963036921 PQXYXMSHROAVCO-NDEPHWFRSA-N 438.527 4.915 0 1 IJAF NC(=O)c1c(-c2ccc(Oc3ccc(F)cc3)cc2)nn2c1NCC[C@H]2c1ccccc1N 1772576254 ATVWSVZIBUCRNI-NRFANRHFSA-N 443.482 4.568 0 1 IJAF COC[C@@H](Cc1c(O)c(OC)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc12)c1ccccc1 2356575133 BTLFQCJXFMXHKY-QGZVFWFLSA-N 448.471 4.558 0 1 IJAF COc1cc2c(c(OC)c1OC)[C@@]1(c3ccccc3)CCCC[C@H]1[C@@H]2NC(=O)C(F)(F)F 36381911 MYVXRWZWNSSKHO-XKDCRVNJSA-N 449.469 4.922 0 3 IJAF CC(C)Oc1cc(OCCCc2ccccc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1 28523102 FMNFIZNNIOITMG-UHFFFAOYSA-N 434.492 4.831 0 1 IJAF CCCC[C@H](NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)C(=O)N[C@H](C)c1ccccc1 28525080 QFJGHQXICGBKTL-GFAXYUDLSA-N 440.584 4.543 0 1 IJAF NC(=O)c1ccc2[nH]c(-c3ccc(OC[C@H]4CCCN(Cc5ccccc5)C4)cc3)nc2c1 28960458 NVMKARZSQDEILW-FQEVSTJZSA-N 440.547 4.620 0 1 IJAF O=C1c2cc(Cc3ccc(F)cc3)cn2CCN1CCc1ccc(CN2CCCCC2)cc1 36270596 WBVAZKKBRDFWSE-UHFFFAOYSA-N 445.582 4.902 0 1 IJAF CCCCCC(=O)c1ccc(N2C(=O)CC[C@@H]2COCc2ccc(C(=O)O)s2)cc1 36487265 ZNJLDHVXCHVFNI-GOSISDBHSA-N 429.538 4.922 0 1 IJAF NCCCCCCCCNCc1c2c(nc3ccccc13)-c1cc3ccccc3c(=O)n1C2 45357205 RJYKIUOAKXGLSP-UHFFFAOYSA-N 440.591 4.967 0 1 IJAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc2cccc(C)c2nc1Cl 49785130 ICOWOSVJHHRRFN-UHFFFAOYSA-N 428.916 4.558 0 1 IJAF Cn1c(=O)c(CN(C(=O)C2CCCCC2)C(C)(C)CCN2CCCC2)cc2ccccc21 58506239 HRYOLWSYCGLMIP-UHFFFAOYSA-N 437.628 4.712 0 1 IJAF CNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccccc3Cl)sc1-2 72175091 MAUSGNVMOUOQFG-UHFFFAOYSA-N 426.925 4.640 0 1 IJAF CC(C)[C@@H]1Cn2c(c(NCC3CCCCC3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82206345 OTTMEBGVIAPPTP-QHCPKHFHSA-N 446.595 4.654 0 1 IJAF COc1cc(CCC(=O)C[C@@H](O)CCc2ccc(O)c(OC3CCCCC3)c2)ccc1O 85632488 VGUHZNVEEDMHLB-NRFANRHFSA-N 442.552 4.703 0 1 IJAF biogenic,in-vitro COc1cccc(NC(=O)N2CC[C@@H]3[C@@H](CO)N(C)c4ccc(-c5ccccc5)cc4[C@@H]32)c1 95877639 BEJKLIJGULLSDA-DNRSQYFGSA-N 443.547 4.768 0 1 IJAF N[C@H](COc1cncc(-c2ccc3c(c2)[C@@H](Cc2ccco2)C(=O)N3)c1)Cc1ccccc1 96308838 GGSHYVNRNBBHSC-SQJMNOBHSA-N 439.515 4.569 0 1 IJAF COc1cc(CN2C[C@H]3N[C@@H](C2)[C@@H]3c2ccc(/C=C/c3ccccc3)cc2)cc(OC)c1 100108176 IDJJNZCYLDKCGS-IWVLWSEHSA-N 426.560 4.814 0 1 IJAF COC(=O)c1c[nH]c(-c2cc(Oc3ccc(F)c(NC(=O)c4occc4C)c3)ccn2)c1 116235708 CBWFTSSODXUPJM-UHFFFAOYSA-N 435.411 4.948 0 1 IJAF COc1ncccc1[C@H]1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(-c2cccs2)nc1 117665018 DPOBFAZXVTXVTO-FQEVSTJZSA-N 445.548 4.984 0 1 IJAF COc1cc(-c2cc(O[C@H](C)[C@H]3CNC(=O)C3)c3cccnc3c2)ccc1C(F)(F)F 147825350 TVBZNTQTCCGAHW-CZUORRHYSA-N 430.426 4.833 0 1 IJAF CCN(CC(=O)Nc1ccc(F)cc1)C(=O)c1cc(-c2cccs2)nn1-c1ccccc1 169303813 WMIQWWPZDOEERF-UHFFFAOYSA-N 448.523 4.841 0 1 IJAF CN1CCN(CCCN2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)CC1 169329536 XOJRSDUYSABVFF-FXWFHRFQSA-N 428.624 4.921 0 1 IJAF N[C@H](CNc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3)Cc1ccc(F)cc1 223666160 ARLRWHYSDXKZDK-SFHVURJKSA-N 433.556 4.753 0 1 IJAF CCCCCCC1=NO[C@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)N[C@H]1CCCCNC1=O 299880290 MAOXBIYFTKMFGB-RJGXRXQPSA-N 427.589 4.609 0 1 IJAF OCc1ccccc1-c1cccc(-c2nc3cccc(I)c3[nH]2)c1 586894792 DDJLETQMFGIKMC-UHFFFAOYSA-N 426.257 4.994 0 1 IJAF CSc1sc(-c2nc3cc(F)cc(C(=O)O)c3[nH]2)c(Cl)c1S(=O)(=O)C(C)C 586919827 HYMICDKCCRYQCA-UHFFFAOYSA-N 448.950 4.686 0 1 IJAF C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4ccc(C(=O)c5ccccc5)cc4[nH]3)cc2N1 587123187 HBNJZLAGKRPWQH-SGTLLEGYSA-N 425.414 4.965 0 1 IJAF CC[C@H](C)n1ncc(I)c1-c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587180694 JTTLHLVISLHQQC-YFKPBYRVSA-N 438.166 4.558 0 1 IJAF O=C(/C=C\c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1)Nc1ccccc1 587245296 VHUYVYYDJFUUEM-SREVYHEPSA-N 426.192 4.876 0 1 IJAF CCOC(=O)Cc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587346528 JEWDYACZHWPIBG-AHWVRZQESA-N 434.463 4.911 0 1 IJAF CCOC(=O)c1oc2c(c1C)[C@]1(CCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587617102 OYCQNKFMHLQRQC-CPJSRVTESA-N 434.444 4.664 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc3[nH]nc(Br)c3c2)N1 587682659 NACYOJMQFKYIQO-PWJLMRLQSA-N 439.126 4.851 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H]2CCN(C(=O)OCc3ccccc3)C2)N1 587762947 VOLZVSXDLLNDLZ-ZVGUJKQYSA-N 447.348 4.822 0 1 IJAF COc1ccc(C(=O)Nc2nc(-c3cccs3)nc3cn(-c4ccccc4)nc23)cc1 653767665 YGPGBSCVCVIVGO-UHFFFAOYSA-N 427.489 4.805 0 1 IJAF Cn1cccc1CN1CCc2sccc2[C@@H]1C1=C(c2ccccc2)N2CCN=C2S1 962371480 GWTBZWVHUBICQQ-JOCHJYFZSA-N 432.618 4.973 0 1 IJAF CC(=O)Oc1cccc([C@]2(c3ccccc3)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962759531 BXDCMGGLXYDJLX-UPVQGACJSA-N 439.433 4.550 0 1 IJAF Cc1cccc([C@]2(c3cccc(CN4CC=CC4)c3)NCCc3c2c(C(C)C)nn3C)c1 962918992 JQUWFFZFGJZWDL-MUUNZHRXSA-N 426.608 4.661 0 1 IJAF CCOc1cc([C@H]2N[C@@H](CC)Cc3c2[nH]c2ccccc32)c(Cl)cc1OCC(=O)O 962944288 HMQPGOFPJKKJBC-ZAMGYDSWSA-N 428.916 4.697 0 1 IJAF COc1ccc([C@@H]2Oc3ccc(C)cc3[C@]3(NCCc4c3sc(C)c4C)C2=O)c(OC)c1 963012979 RWGDANQEJPDDRU-OZXSUGGESA-N 449.572 4.783 0 1 IJAF O=C(OCCOCCOCCO)c1ccc(-c2c(-c3ccccc3)[nH]c3ccccc23)cc1 1857579340 ZRCBHHKRADPIFT-UHFFFAOYSA-N 445.515 4.684 0 1 IJAF CO[C@]1(C=C[C@]2(C)CC[C@@H]3[C@](C)(CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]43C)O2)OC(=O)C=C1C 2356419969 KOQSFTNOGWIFJZ-DOVOXMMPSA-N 432.601 4.930 0 1 IJAF CCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(C)=O)CC1(CCCCC1)O2 2489242 WDFCOIHOMWULJV-QFIPXVFZSA-N 430.589 4.628 0 1 IJAF CC1(C)C=Cc2c(cc3oc(-c4cc(O)c5c(c4O)CCC(C)(C)O5)cc(=O)c3c2O)O1 13387662 RFGSOODRLBHPMO-UHFFFAOYSA-N 436.460 4.865 0 1 IJAF biogenic CC(C)Oc1ccc2c(c1)C(c1ccc(O)cc1)=C(C(=O)O)[C@@H](c1ccc3c(c1)OCO3)O2 13473484 HWVMJVABFQFFPJ-RUZDIDTESA-N 446.455 4.928 0 1 IJAF O=C(O)c1cccc2nc(C3CC3)n(Cc3ccc(-c4ccccc4-c4nnn[nH]4)cc3)c12 13832268 MJXGDRUVFFBLMA-UHFFFAOYSA-N 436.475 4.507 0 1 IJAF Nc1nc2ccc(C(=O)c3c(Cl)cccc3Cl)cn2c1C(=O)c1c(F)cccc1F 14945550 KYTXZKLSVMDSST-UHFFFAOYSA-N 446.240 4.964 0 1 IJAF CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H](CO)Cc3ccccc3)nc21 26401352 UVKQLNHJMYRISI-LJQANCHMSA-N 436.947 4.820 0 1 IJAF COc1ccc(-c2ccc(S(=O)(=O)N(Cc3c[nH]cn3)C(C(C)C)C(C)C)cc2)cc1 26643972 HQIYJMKZYLHNIB-UHFFFAOYSA-N 441.597 4.957 0 1 IJAF COc1cc(NCc2ccccc2)c(Cl)cc1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1 28231728 SWVWMJGYKMOWMW-OAQYLSRUSA-N 449.982 4.965 0 1 IJAF CC(C)(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2Cl)c(Cl)c1 28705109 NTHVCZKCKUIOIO-UHFFFAOYSA-N 436.368 4.997 0 1 IJAF O=C1O[C@H](c2ccc3ccccc3n2)CN1C1CCN(Cc2cc3ccccc3[nH]2)CC1 28892494 QWIGSVRSLFXCCC-VWLOTQADSA-N 426.520 4.874 0 1 IJAF CCOC(=O)C[C@H]1C(C(=O)OCC)=C(N)Oc2ccc(-c3ccc4ccccc4c3)cc21 43060749 JOBMPXQAAFVEJB-OAQYLSRUSA-N 431.488 4.669 0 1 IJAF C[C@H](C(=O)N[C@@H]1CCN(c2ccnc(Nc3ccc(F)cc3)n2)C1)c1ccc(Cl)cc1 45226796 UTVWMEXPPUFQCD-MGPUTAFESA-N 439.922 4.511 0 1 IJAF CCCCn1c2ccccc2c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)OC)ncc21 49089012 MULPQMPMUAQZHV-QFIPXVFZSA-N 429.520 4.504 0 1 IJAF COc1ccc([C@@]23Cc4ccccc4[C@@H](O2)c2c(c4ccc(OC)cc4oc2=O)O3)cc1 66138291 BTQNDRGFPZLPLC-BVAGGSTKSA-N 428.440 4.718 0 1 IJAF COc1ccc(CCNc2ncc(C(=O)N(C)CC(C)C)c(-c3ccc(F)cc3)n2)cc1 82139453 QJVSAAYINPIMDT-UHFFFAOYSA-N 436.531 4.674 0 1 IJAF CCc1ccc([C@H]2C[C@@H](NC(=O)N(C)c3ccccc3)CN(C(=O)C3CCCC3)C2)cc1 114342851 DBERYODNBGZKAA-BJKOFHAPSA-N 433.596 4.970 0 1 IJAF CN1C(=O)CCc2ccc(NC(=O)N[C@@H]3CC(C)(C)Oc4c3ccc(F)c4Cl)cc21 143543605 YILYGIHHKVBJQQ-MRXNPFEDSA-N 431.895 4.812 0 1 IJAF CC1(C)OC(=O)N([C@@H]2CC=C(c3cc(-c4ncccn4)c[nH]c3=O)CC2)[C@H]1c1ccccc1 147119008 OMIOKYSCFFYYOF-IRLDBZIGSA-N 442.519 4.740 0 1 IJAF C[C@@H]1c2nc(NC(=O)NCc3ccccc3)sc2C[C@]2(C)CC[C@H]3[C@H](OC(=O)[C@@H]3C)[C@H]12 169361549 HAYLXMJXGUPQAZ-IPURQIIASA-N 439.581 4.718 0 1 IJAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OCc4cccc(F)c4)c3)C2)cc1 169709772 PNATVAONCPQFBX-AVRWGWEMSA-N 449.526 4.655 0 1 IJAF C/C=C(\C)C(=O)O[C@H]1CC[C@@H]2Cc3occ(C)c3[C@@H](OC(=O)/C(C)=C/C)[C@]2(C)[C@H]1C(=O)O 238731908 HQNZQYINFXPQGF-HPBIRODISA-N 444.524 4.690 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 255200778 BQNMOLSYHYSCMS-CAYCPCJVSA-N 432.645 4.765 0 1 IJAF CC(C)=CCOc1ccc2c(C)c(Cc3nc4ccc(CCO)cc4[nH]3)c(=O)oc2c1C 586917151 FSPYRFWDBAKAOD-UHFFFAOYSA-N 432.520 4.757 0 1 IJAF COC(=O)c1cc2nc(-c3cnc(-c4cnn(C)c4)s3)[nH]c2c(F)c1Nc1ccccc1 587021202 GKZLLZPTRITALU-UHFFFAOYSA-N 448.483 4.756 0 1 IJAF CCOC(=O)[C@]1(c2ccncc2)CCc2nc3cccc4c3c(c2C1)-c1ccccc1C4=O 587106028 KIGMFQUSWQDLHG-MUUNZHRXSA-N 434.495 4.831 0 1 IJAF C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cc(Br)c(F)c(F)c4[nH]3)cc2N1 587125992 ILDVNGUDEAZGII-SSDLBLMSSA-N 436.182 4.775 0 1 IJAF Nc1ccc(-c2ccc3nc([C@@H](NC(=O)c4ccccc4)c4ccccc4)[nH]c3c2)cc1N 587217021 AQVCEWWAFBKSFO-VWLOTQADSA-N 433.515 4.914 0 1 IJAF C[C@]1(c2cc(Br)ccn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587324803 USDDEVRDRMLDSW-TZIWHRDSSA-N 428.257 4.963 0 1 IJAF CCC[C@@]1(c2cc3c(cc2N)OCCO3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335249 LBNWQULBURQEDG-AHWVRZQESA-N 449.478 4.939 0 1 IJAF COc1cc2c3c(c1)O[C@](c1ccc(Cl)cc1)(c1ccc4nc(O)[nH]c4c1)[C@@H](C2)C3=O 587423534 VESAHIPJJISJHN-BXKMTCNYSA-N 432.863 4.622 0 1 IJAF COC(=O)C[C@]1(c2ccccc2Cl)N[C@@H](C)Cc2cc(Br)c(F)cc21 587693914 FZSNZWJNMHKWOH-JEOXALJRSA-N 426.713 4.583 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(C(=O)c3ccccc3F)cn2C)N1 587728235 ROOSPACTOKGOFG-GTJPDFRWSA-N 445.307 4.920 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(C(=O)c3ccccc3)cn2C)N1 587752737 FIHMQWCTKAPANW-LRTDBIEQSA-N 427.317 4.781 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2ccccc2O)(c2ccco2)N1 587831675 XUUXJHNGDPRMDS-WHEQGISXSA-N 444.300 4.938 0 1 IJAF COc1ccc2c(c1OC)[C@@](CCN(C)C)(c1ccc(Br)cc1)N(C)[C@@H](C)C2 962644592 YYPWDNHVWZMETP-QMHKHESXSA-N 447.417 4.538 0 1 IJAF Cc1ccccc1[C@@]1(c2ccc(Cl)nc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962959109 DYSYYFYLDRXRMJ-HTAPYJJXSA-N 449.284 4.866 0 1 IJAF Fc1cc(F)cc([C@@]2(c3ccc(CN4CCCC4)cc3)NCCc3nc4ccccn4c32)c1 962983072 AEYMLMPTAAHFOB-HHHXNRCGSA-N 444.529 4.646 0 1 IJAF COc1ccc(OC)c([C@]2(CCCCC(=O)O)c3c(F)cccc3C[C@H]3CCCN32)c1 963104588 IBTCMQXBLMLGKL-IQGLISFBSA-N 427.516 4.752 0 1 IJAF O=C(c1ccccc1-c1ncccn1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1 1772646624 BTVFVGILMFBROD-NRFANRHFSA-N 446.457 4.621 0 1 IJAF O=C(Nc1ccc(N2CCOCC2)c(F)c1)c1nc2cc(C(F)(F)F)ccc2s1 1857746492 WVCSPMDSXHTYPS-UHFFFAOYSA-N 425.407 4.543 0 1 IJAF CC1=C[C@H](CN2CCOCC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(N(C)C)cc2)o1 2356319241 QMZHWUULAFCVQP-WMTXJRDZSA-N 438.616 4.532 0 1 IJAF COc1cc(OC)c(OC(=O)CC(=O)Nc2c(C(C)C)cccc2C(C)C)c(OC)c1 27842784 HZVVAFNLNCVDQQ-UHFFFAOYSA-N 429.513 4.893 0 1 IJAF CO[C@]1([C@@H]2CSC(=O)N2)C[C@H]2C[C@@H](CC[C@H](C)/C=C/C=C/CC/C(C)=C\C(=O)O2)O1 34307056 OMIWHGSTKKBVOY-NYPPRATQSA-N 435.586 4.514 0 1 IJAF CC(=O)OCc1ccc2oc(=O)c(C(=O)Sc3cccc(Br)c3)cc2c1 40848382 ABYICJVCPWRGOD-UHFFFAOYSA-N 433.279 4.551 0 1 IJAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](C(=O)NCCCC)C(C)C)co2)cc1 82070104 OBRHPELOJZVSPD-QFIPXVFZSA-N 443.588 4.971 0 1 IJAF CCC(CC)c1nc2c(NCCCc3ccccc3)ncnc2n1CCCN1CCCC1=O 82180073 HKEOTFDBIINTNX-UHFFFAOYSA-N 448.615 4.787 0 1 IJAF Cn1cc(-c2ccc(CN3C(=O)[C@@]4(CCN(C5CCCC5)C4)c4ccccc43)cc2F)cn1 95587853 HQUNIBFTDXELEW-HHHXNRCGSA-N 444.554 4.659 0 1 IJAF C[C@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@@]32C)O[C@@]12CC[C@@H](C)CO2 118936974 BQNMOLSYHYSCMS-LNPCVGRFSA-N 432.645 4.765 0 1 IJAF endogenous,in-man CC(C)(C)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccccc2Cl)c1 169707071 XTZWMYPMMWJABH-MRXNPFEDSA-N 436.943 4.565 0 1 IJAF O=C(NC(=O)c1ccc(Cl)c(Cl)c1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1 205826810 NRXNQPPMTQINNT-DHDCSXOGSA-N 441.274 4.776 0 1 IJAF CN1CCN(Cc2cc3cc(NC(=O)/C=C\c4ccc(Cl)cc4)ccc3s2)CC1 206796480 FXNRNAWSBDUQQM-WTKPLQERSA-N 425.985 4.954 0 1 IJAF COc1ccc(NC(=O)Nc2ccc([C@@H]3CN=C4c5ccccc5NC(=O)N4C3)cc2)cc1 206965612 OODJYAIGLDMWMA-QGZVFWFLSA-N 441.491 4.731 0 1 IJAF C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 261497407 NTIXPPFPXLYJCT-UMGOVDIWSA-N 436.677 4.525 0 1 IJAF endogenous,in-man CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cc(Cl)cc(Cl)c2[nH]1 586937979 SWNFCIFQPSIBIB-CQSZACIVSA-N 430.382 4.642 0 1 IJAF C[C@@H]1C[C@]2(CN1C(=O)OC(C)(C)C)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587342763 HCRZTQAQPCRDQQ-WJDFUICOSA-N 427.472 4.658 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCN(C(=O)OCc3ccccc3)[C@H](C(F)(F)F)C1)O2 587381521 GLPWCQVQNDAOKP-SIKLNZKXSA-N 448.441 4.645 0 1 IJAF Cc1ccc(S(=O)(=O)n2ccc([C@@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)c2)cc1 587531775 JMOAKFGLYJDKBE-RUZDIDTESA-N 435.545 4.793 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](Cc2ccc(Cl)c(Cl)c2)(C(=O)O)N1 587699331 WZNCBBOOGXUMMQ-DYBLOJMWSA-N 447.131 4.952 0 1 IJAF CCOC(=O)C[C@]1(c2ccc(Cl)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587699372 KJGIKOFWBBSLDG-MPBGBICISA-N 440.740 4.973 0 1 IJAF COC(=O)c1cc(Cl)ccc1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587701339 XCPZJDNXNIUVIV-GIGQVBGESA-N 426.713 4.826 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2ccc(N)c(N)c2)N1 587744907 DBYKXHTXAVUYGY-XMHCIUCPSA-N 426.333 4.579 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@H]2CCN(C(=O)OC(C)(C)C)C2)N1 587761960 RPDOSNUUKHJSDL-TUXXCZFBSA-N 427.358 4.595 0 1 IJAF CC1=C[C@@]2(CC(=O)N1Cc1ccccc1)N[C@@H](C)Cc1cc(Br)c(F)cc12 587762428 YSNNTWLUBYFEOT-FPTDNZKUSA-N 429.333 4.654 0 1 IJAF CCC[C@]1(CCCCCC(=O)O)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963170154 HQBPTPJEUHUZRF-IFXJQAMLSA-N 435.870 4.988 0 1 IJAF COc1ccc2c(c1)c([C@@H]1N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c31)cn2C 963170180 INFQUZWHSHZHBL-BEFAXECRSA-N 438.833 4.547 0 1 IJAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2C2(CCN(c3ccc(F)cc3)CC2)N1 963183376 IXOLKHFBHFJEHH-SFHVURJKSA-N 442.840 4.593 0 1 IJAF Cc1c(Cl)cccc1OCc1ccc([C@@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)o1 963492569 RRQGSPOFWFAKBP-JTSKRJEESA-N 427.884 4.523 0 1 IJAF Clc1ccc(-c2c[nH]c(=NCCCN=c3[nH]cc(-c4ccc(Cl)cc4)[nH]3)[nH]2)cc1 1857757080 AXSSISOVXWTLMN-UHFFFAOYSA-N 427.339 4.532 0 1 IJAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](CO)CO2 2356563035 NZQMLFKQRZBSPM-WDEUVEFFSA-N 430.629 4.686 0 1 IJAF C[C@]1(C(=O)Nc2ccc3c(c2)OCO3)Cc2c(-c3cccc(C(F)(F)F)c3)ccnc2O1 61906329 GJBRKVIYYBTVRW-JOCHJYFZSA-N 442.393 4.828 0 3 IJAF CC(C)c1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4050917 UXBKWIBBZLDUTN-WEWMWRJBSA-N 442.559 4.622 0 1 IJAF Cc1c(Cl)cccc1NC(=O)[C@H](C)n1c(=O)cc(-c2ccccc2)c2c(C)nn(C)c21 8605136 CWUYJAQTXZPVCA-INIZCTEOSA-N 434.927 4.872 0 1 IJAF COc1cc(OC)c2ncn(C/C=C3\c4ccccc4COc4ccc(C(=O)O)cc43)c2c1 13727142 GFAHIUPLBQEUNG-AWQFTUOYSA-N 442.471 4.776 0 1 IJAF O[C@H]1CC2(CCN(C[C@H](O)c3ccc(F)c(F)c3)CC2)Oc2c1ccc1ccccc21 19376345 PILGVBYEWDKGIX-GOTSBHOMSA-N 425.475 4.502 0 1 IJAF CC(C)[C@](O)(CO)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 34072891 IOUFZQNFNWOOHO-IPYACSFOSA-N 448.688 4.693 0 1 IJAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCN[C@H]4CC(=O)O)no2)cc1Cl 43206633 NDRMLAKOSVJASB-SFHVURJKSA-N 427.888 4.506 0 1 IJAF COC(=O)N(CC(=O)O)Cc1cccc(OCc2csc(-c3cccc(Cl)c3)n2)c1 49048575 WGJNIZPUDYLOBQ-UHFFFAOYSA-N 446.912 4.696 0 1 IJAF COc1ccc(Cc2nnc([C@H](Cc3ccccc3)n3sc4ccccc4c3=O)o2)cc1 95596016 AEYQVHINDJFAJX-NRFANRHFSA-N 443.528 4.878 0 1 IJAF C[C@@H](Sc1cc(-c2cnn(CCO)c2)cnc1N)c1c(Cl)ccc(F)c1Cl 96285962 IRUMWFPGYUMTKE-SNVBAGLBSA-N 427.332 4.819 0 1 IJAF NC[C@H]1CC[C@@H](c2nc(-c3cccc(OCc4ccccc4)c3)c3c(N)nccn32)CC1 101107595 RIVRPRJLXIRWBM-KESTWPANSA-N 427.552 4.790 0 1 IJAF COc1cc2c(cc1OC)C(=O)[C@H](CC1CCN(C(=S)Nc3ccccc3C)CC1)C2 103275934 GJEWGTZVGBOTMD-LJQANCHMSA-N 438.593 4.866 0 1 IJAF CC(C)(C)C(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)CC1CCCC1 117305708 PEMRPTFUOQRQSV-BKFWDETESA-N 439.644 4.561 0 1 IJAF NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccc3ccccc3c2)cc1 473124147 WHZFAJYEXJWWSI-VWLOTQADSA-N 427.529 4.843 0 1 IJAF CCOc1ccccc1[C@@](N)(c1nc2cc(Br)cc(C)c2[nH]1)C(F)(F)F 587093566 UPQLXWOTEYEFJM-QGZVFWFLSA-N 428.252 4.797 0 1 IJAF 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C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3nn(-c4ccccc4)cc32)N1 587758411 IVMMQHNPJDPOPN-FPTDNZKUSA-N 426.333 4.888 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N1 587770347 PXYRNZOCBFMUKW-WHCBVINPSA-N 443.357 4.536 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3nc(Br)sc32)N1 587858484 RCFBDXLKVCXLQH-BCTVWOGZSA-N 446.183 4.921 0 1 IJAF O=C(COc1ccc2c(C(F)(F)F)cc(=O)oc2c1)c1ccc(OC(F)(F)F)cc1 653725398 WCRZOEURIFNXET-UHFFFAOYSA-N 432.272 4.972 0 1 IJAF CN1C(=O)C[C@@H]2CN[C@@H](c3ccc(-c4ccc5c(c4)OCCCO5)cc3)c3cccc1c32 963030701 OGCGTIUHHLBMDW-HRFSGMKKSA-N 426.516 4.658 0 1 IJAF O=C(c1cccc(NC(=O)[C@H]2CCOC2)c1)c1ccc2c(/C=C/c3ccccc3)[nH]nc2c1 1772638982 RKUXRJNAYXVHDD-ZRFOIIEFSA-N 437.499 4.939 0 1 IJAF COc1ccc(NC(=S)N2CCC[C@H](c3ccccc3-c3cnc(N(C)C)nc3)C2)cc1 1772656110 AUMIDWVRSLFREM-SFHVURJKSA-N 447.608 4.795 0 1 IJAF S=C(NN=c1c2c([nH]c3ccccc13)CCCC2)Nc1ccc(Br)cc1 1857534354 RERMGBWFFCPWCM-UHFFFAOYSA-N 427.371 4.612 0 1 IJAF C[C@@H]1Cc2c(ccc3n[nH]cc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(F)F 1857535172 HVQSEOZJAAHXGL-BSXAWMFMSA-N 447.432 4.930 0 1 IJAF CC(C)=CCCC(C)=CCCC(C)=CCc1c(O)cc2c(c1OS(=O)(=O)O)CNC2=N 2356720413 ZJFAMUUSIOWHLE-UHFFFAOYSA-N 448.585 4.964 0 1 IJAF C[C@H](c1ccccc1)N1C[C@@H](COCc2ccccc2)Oc2cccc(F)c2S1(=O)=O 96021267 JAYAOTAXOVCWBV-NQIIRXRSSA-N 441.524 4.555 0 3 IJAF CCCC(=O)N1c2ccc(Cl)cc2C(c2ccccc2)=NC[C@@H]1C(=O)NC(C)(C)C 203464045 MNHTWURFTUNOIM-HXUWFJFHSA-N 425.960 4.607 0 3 IJAF Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC=C(c4ccccc4)CC3)c(C(F)(F)F)c21 1490433 GHZFXWDADDDDKE-UHFFFAOYSA-N 446.400 4.688 0 1 IJAF COc1ccc2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)C(C(=O)Nc1ccccc1)=C2 13553856 VCYRJUZQWWFYFZ-XMMPIXPASA-N 447.487 4.877 0 1 IJAF COc1ccccc1CN(C)C(=O)c1c(-c2ccccc2C)c2ccccc2c(=O)n1C 13742625 CZJRZIRZQQMHKI-UHFFFAOYSA-N 426.516 4.795 0 1 IJAF N[C@@H](CC1CCCCC1)[P@](=O)(O)C/C(=C\c1ccc(F)c(Br)c1)C(=O)O 27105891 DRSZIJXRLIGWES-LEHPZIBWSA-N 448.269 4.582 0 1 IJAF CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccc(F)cc1 27559206 PGTXGSOJJNJARN-FBQMUFCQSA-N 440.603 4.904 0 1 IJAF O=S(=O)(Nc1cccc2cccnc12)c1cc(Br)c(Br)s1 28871522 JPMMCDFKDCCWDV-UHFFFAOYSA-N 448.161 4.622 0 1 IJAF Clc1ccc([C@](c2ccccc2)(c2ccc(CN3CCNCC3)cc2)n2ccnc2)cc1 29135568 JKLNTKMSELFPAF-MHZLTWQESA-N 442.994 4.782 0 1 IJAF Cc1nc(-c2ccc3ccccc3c2)oc1CCOc1ccc(C[C@@H]2OC(=O)NC2=O)cc1 29337203 XJJMHNLXBCDGOV-QHCPKHFHSA-N 442.471 4.602 0 1 IJAF C[C@@H](C[C@@H](C)CO)[C@H](O)[C@@H](C)C(=O)CP(=O)(Oc1ccccc1)Oc1ccccc1 38789010 BNNQGHMWMBSKKM-XQQXVUDOSA-N 434.469 4.558 0 1 IJAF COc1ccc(Cn2cccc2[C@H](NS(=O)(=O)c2ccc(Cl)s2)C(C)C)cc1 45300903 PNCQLCWJKFEHSR-HXUWFJFHSA-N 439.002 4.936 0 1 IJAF COc1cc2ncnc(Nc3cc(Br)ccc3Br)c2cc1OC 64448453 FQMCRISRUGBNBV-UHFFFAOYSA-N 439.107 4.916 0 1 IJAF C=Cc1ccc(CSc2nnc(CSc3nc4nc(C)cc(C)n4n3)s2)cc1 96928625 LSZWFOIRUIMYKZ-UHFFFAOYSA-N 426.596 4.820 0 1 IJAF O=[N+]([O-])c1cn2c(n1)O[C@H](COc1ccc(-c3ccc(OC(F)(F)F)cc3)cc1)CC2 115603483 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COC(=O)c1ccc2c(c1)CCCC[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587805980 IEDIBRWAFRNYSZ-WHEQGISXSA-N 432.333 4.879 0 1 IJAF Cc1nc(-c2cnccn2)sc1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587854290 SNJDNOGUQRKVFD-DGIBIBHMSA-N 433.350 4.608 0 1 IJAF COc1ccc(C(=O)N2N=C(c3ccc(C)c(F)c3)C[C@]2(O)c2ccc(C)cc2)cc1F 653792927 FDEYJSFDKBPWRP-VWLOTQADSA-N 436.458 4.686 0 1 IJAF O=C(c1ccc(F)cc1)N1CCC(CN2CCC(c3noc4cc(F)ccc34)CC2)CC1 653803650 LLCDNEZIGKXTHL-UHFFFAOYSA-N 439.506 4.838 0 1 IJAF O=C(NC(=S)Nc1ccc(Br)cc1Br)c1cccc(Cl)c1 653834971 MJKGKQWGPXXTBP-UHFFFAOYSA-N 448.567 4.992 0 1 IJAF CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccccc4)nc3c2)CC1 1857600532 KSURKAFQFJOCBC-UHFFFAOYSA-N 437.927 4.860 0 1 IJAF CCCCc1nc(-c2ncccn2)cn1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 1543145 MDAJOMODUFCLIQ-UHFFFAOYSA-N 436.523 4.578 0 1 IJAF O=C(O)COc1cccc(C[C@H](CO)c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1 13834165 QJTLHKOVRNXXJS-OAQYLSRUSA-N 429.472 4.791 0 1 IJAF CN(C)CCSc1ccc(-c2cc(-c3ccco3)nc(SCCN(C)C)n2)cc1 40875302 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c1ccc(COc2ccc(-c3cnc4nnc(Cc5ccc6ncccc6c5)n4n3)cc2)cc1 200615447 RQLMJLSBVGTUKX-UHFFFAOYSA-N 444.498 4.904 0 1 IJAF CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nccc(CO)c2O)cc1 474609749 UMSWZPJBWDOCDN-UHFFFAOYSA-N 446.956 4.698 0 1 IJAF COc1cc2nc(-c3sc(SC)c(S(=O)(=O)C(C)C)c3Cl)[nH]c2cc1OC 586919747 FWGNGLKTZRRABU-UHFFFAOYSA-N 447.003 4.866 0 1 IJAF O=C(Cc1ccsc1)N1[C@H](c2nc3cncc(Br)c3[nH]2)C[C@H]2CCCC[C@H]21 587027107 PCQHIWHRVPRJDD-XYPHTWIQSA-N 445.386 4.857 0 1 IJAF FC(F)(F)CSc1cc(-c2nc3ccc(I)cc3[nH]2)ccn1 587091825 PFRZBCSFLYCICV-UHFFFAOYSA-N 435.212 4.884 0 1 IJAF Nc1cc(F)c(-c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)cc1N 587136198 LFDFLTFDJOYJOV-UHFFFAOYSA-N 447.367 4.944 0 1 IJAF N[C@H](Cc1nc2c(Br)cnc(Cl)c2[nH]1)c1ccc(Br)cc1F 587142993 RUKJFWIOFVHIOB-SNVBAGLBSA-N 448.521 4.518 0 1 IJAF CCCCOc1cc2nc(CNC(=O)[C@@H](C)Oc3ccccc3)[nH]c2cc1Br 587223378 DHUFPYAHXWSYMU-CQSZACIVSA-N 446.345 4.588 0 1 IJAF CCOC(=O)c1cc(Br)c2[nH]c(-c3ccc(NC(=O)C(C)(C)C)nc3)nc2c1 587247439 LONKABYYULRUCJ-UHFFFAOYSA-N 445.317 4.549 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)N(CCC)c2ccc(Br)cc21 587459507 XRDSIZLWJLFSHR-JOCHJYFZSA-N 444.325 4.725 0 1 IJAF CN(C)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Br 587543029 ZZYSZGQKHPXGTF-UGKGYDQZSA-N 440.293 4.924 0 1 IJAF Cc1c([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)nnn1-c1ccc(Cl)cc1 587551450 FMSYGUXPLXNKTA-HYBUGGRVSA-N 447.878 4.812 0 1 IJAF O=C(O)CCC[C@]1(c2ccc(Cl)cn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587551649 ICNRHGBYKAIMSC-NFBKMPQASA-N 439.851 4.553 0 1 IJAF Cc1ccc(NC(=O)[C@H](N=O)[C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)c1 587575740 CWAKBAJFHRTOND-OPHFCASCSA-N 446.459 4.503 0 1 IJAF Cc1ccc(-n2nc(C)c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2O)cc1 587583238 UWALRZAUSQYMQD-ZJSXRUAMSA-N 428.444 4.603 0 1 IJAF O=C(c1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1)C1CCOCC1 587613559 YMPMJRZPJFSVEH-NVQXNPDNSA-N 430.456 4.704 0 1 IJAF CCOC(=O)Cc1c(CCC(=O)c2ccc(Br)cc2)[nH]c2cccc(F)c12 587632074 DJCQKLYNBQUKFQ-UHFFFAOYSA-N 432.289 4.991 0 1 IJAF O=C([C@H]1CCO[C@@H]1c1ccccc1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655902 HLXTXWNDQSURKM-GAJHUEQPSA-N 432.426 4.760 0 1 IJAF COC(=O)C[C@]1(c2ccc(Cl)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587700129 LUHXZQQNLYZFNO-NSPYISDASA-N 426.713 4.583 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCC[C@H]2NC(=O)OC(C)(C)C)N1 587750371 TWORBVRYNSQMID-URFZZILJSA-N 427.358 4.785 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)C(=O)Nc1ccc(OC)cc1 587858959 QUSSSOUWDCNNAE-UHFFFAOYSA-N 434.279 4.543 0 1 IJAF CCOC(=O)c1cc(Br)c2[nH]c(C3(c4ccccc4)CCC(=O)CC3)nc2c1 587971243 XFIZPZJPOKWYFL-UHFFFAOYSA-N 441.325 4.931 0 1 IJAF COc1cc(Br)cc2cc(-c3cn4nc(Br)sc4n3)oc12 653665397 QXRWWDMIZGSBLS-UHFFFAOYSA-N 429.093 4.738 0 1 IJAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@]2(N1)[C@H]1CCC[C@@H]2Cc2ccccc2C1 962631803 KZNYWQOUQCDSIP-YWNPBTLJSA-N 431.454 4.595 0 1 IJAF CC(C)(C)C(=O)N1CCOc2nc([C@H]3NCCc4cc(-c5ccccc5)ccc43)ccc21 962666224 LJVWAGBLPNEUAS-DEOSSOPVSA-N 427.548 4.755 0 1 IJAF Cc1nc(-c2cc([C@]3(C)N[C@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)cs2)cs1 962963812 ISISAQOIFVZSHI-DJJJIMSYSA-N 440.924 4.974 0 1 IJAF COc1ccc([C@@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1COc1cccc(C)c1C 963508679 KZNVTLCQOFMCFC-LVXARBLLSA-N 447.531 4.593 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(c1cc(C)cc(C)c1)[C@@H]1CCCC[C@H]1C(=O)O 963632040 DYIAFLLXHMVNEL-QAXTUJPFSA-N 437.580 4.989 0 1 IJAF CC(C)(C)OC(=O)N1[C@@H](COc2ccc(C(=O)Nc3ccccc3)cc2)COC1(C)C 1857636883 YMYCTSDRANPHNE-IBGZPJMESA-N 426.513 4.690 0 1 IJAF Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)sc(=O)n1Cc1cccc(F)c1 61896876 SMVJCZQOGDLTKW-UHFFFAOYSA-N 425.312 4.642 0 3 IJAF CCc1ccc([C@@H]2CN3C(=O)CN(CCC(C)C)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2132164 DXLRHAQUORYXON-RBISFHTESA-N 443.591 4.808 0 1 IJAF biogenic CCCCCCC1=NO[C@@H](c2cc(Br)ccc2F)[C@@H]1C(=O)NCCCOC 4214013 RFJXHKXIHIYKFL-MOPGFXCFSA-N 443.357 4.755 0 1 IJAF CCOC(=O)C1CCN(C(=O)Cn2c(-c3cccs3)cc3cc(Cl)ccc32)CC1 8590092 UIWZCQZCKOEXNK-UHFFFAOYSA-N 430.957 4.825 0 1 IJAF C[C@](O)(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1 23360861 RMWQLXLFYHDPRH-LJAQVGFWSA-N 444.619 4.708 0 1 IJAF Cc1cc(C)c2nc(-c3ccc(OCCCN4CCCN(C)CC4)cc3Cl)[nH]c2c1 23361034 JMQRDCNEFGNPAL-UHFFFAOYSA-N 426.992 4.907 0 1 IJAF CC(C)(C)OC(=O)C1=C(N2CCCC2)[C@H]2c3ccccc3S[C@]12C(=O)OC(C)(C)C 40763999 GRPTXKXXBXTROF-OSPHWJPCSA-N 429.582 4.662 0 1 IJAF COc1ccc(COc2cc(CCC(=O)C[C@H](O)CCc3cccnc3)ccc2OC)cc1 71334838 ZMQGZUIRAMOTMB-XMMPIXPASA-N 449.547 4.563 0 1 IJAF COc1ccc(CNC(=O)c2cc(C34CC5CC(CC(C5)C3)C4)c(O)cc2O)c(OC)c1 84602546 ABTJDGZROIHUPV-UHFFFAOYSA-N 437.536 4.513 0 1 IJAF COc1ccc2sc(CNc3nncc(-c4c(OC)ccc5ccccc45)n3)nc2c1 95582598 HMDGSEYRZDITLZ-UHFFFAOYSA-N 429.505 4.931 0 1 IJAF Cn1nccc1C(=O)NCc1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1 169710556 IWPMZJDSFIYDMV-NRFANRHFSA-N 446.532 4.665 0 1 IJAF COc1ccc(COc2ccc(C(=O)O)c(O[C@@H](CCC(=O)O)c3ccccc3)c2)cc1 207461895 WPCXSYBKXCVNJP-QFIPXVFZSA-N 436.460 4.957 0 1 IJAF CCc1ncc([C@H](CNC(=O)c2c(Cl)cccc2Cl)N2CCC(F)(F)CC2)cn1 207685452 CZOYBMCNBNGWFS-INIZCTEOSA-N 443.325 4.548 0 1 IJAF O=C1O/C(=C\c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)c2ccccc21 586905857 FETVLWHKDVHCKT-QPEQYQDCSA-N 425.160 4.893 0 1 IJAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)c1 586930355 KJJWZSCYIAMCGQ-UHFFFAOYSA-N 431.867 4.933 0 1 IJAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(F)cc(F)c3[nH]2)C[C@H](C)O1 586967848 HALWRMHTAGMTPZ-STQMWFEESA-N 441.507 4.690 0 1 IJAF CC(=O)N[C@H](Cc1nc2cccc(C(F)(F)F)c2[nH]1)c1ccc(Br)cc1 586983959 BGHKLSKYLUHJSV-OAHLLOKOSA-N 426.236 4.764 0 1 IJAF N[C@@H](N=O)c1ccc2nc(-c3cc(Br)cnc3NCc3ccccc3)[nH]c2c1 587001197 UPDQKGJDANZCNM-SFHVURJKSA-N 437.301 4.723 0 1 IJAF O=C(c1ccccc1)c1ccc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c2c1 587112768 NGZBPGGXRXISDC-UHFFFAOYSA-N 448.408 4.515 0 1 IJAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(Br)c1O 587542865 YUKYIQZBTPTOIH-UTKZUKDTSA-N 443.249 4.572 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c2ccnc-2[nH]cc1C(F)(F)F 587552744 BYYRFNBRDQFXPX-PXNSSMCTSA-N 426.350 4.942 0 1 IJAF Cc1c([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cnn1-c1ccc(F)cc1 587568065 COBDEZKJQCVHHF-RDGATRHJSA-N 430.435 4.902 0 1 IJAF CC(C)(C)OC(=O)N1CCC2(C1)CC1(C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587596980 SSGJNAOUKYKGOI-CCYWVKEMSA-N 437.492 4.514 0 1 IJAF CC[C@@]1(C2(c3ccccc3)CCNCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598364 XNIOVHJQKITLEA-YIXXDRMTSA-N 429.516 4.824 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2nc3ccccn3c2Br)N1 587681820 LJKJDGZRSFNDMJ-BJOHPYRUSA-N 439.126 4.622 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(NC(=O)C(F)(F)F)c2)N1 587711188 WJOSLYWQPRXHIU-YPMLDQLKSA-N 445.254 4.887 0 1 IJAF CCOC(=O)Cc1cccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1F 587723574 BNXBVVOCTYJKKD-GTJPDFRWSA-N 438.312 4.631 0 1 IJAF CCOC(=O)Cc1cccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1F 587723575 BNXBVVOCTYJKKD-LAJNKCICSA-N 438.312 4.631 0 1 IJAF COCCn1cc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587756872 MOMOJOBACOUYOH-RCDICMHDSA-N 431.349 4.987 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)N1 587763447 ZFYLRBXNSAPNHI-MFLXSWDHSA-N 441.385 4.985 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(C[C@@H]3CC[C@H](C2)N3C(=O)OC(C)(C)C)N1 587770178 PNRSDQNQHYISTF-IXZKESODSA-N 439.369 4.880 0 1 IJAF CCOC(=O)c1[nH]c2ccccc2c1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587790108 HDKMXSVYPJMFNI-WLRWDXFRSA-N 431.305 4.870 0 1 IJAF COC(=O)c1ccc2ccn(Cc3nnc(S[C@@H]4C=CCCC4)n3-c3cccnc3)c2c1 621478363 PNEOCZLMKVEOIH-HXUWFJFHSA-N 445.548 4.653 0 1 IJAF CSc1ccc([C@@]2(CCCCC(=O)O)c3ccsc3CCN2C(N)=O)c(Cl)c1 962721445 ZJBVUSUHBTZHOY-FQEVSTJZSA-N 439.002 4.949 0 1 IJAF CCc1ccccc1[C@]1([C@H]2CC[C@@H](C(=O)O)C2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962761257 HHTIKQXMGMZPAW-RFZFDZAKSA-N 445.481 4.639 0 1 IJAF FC(F)(F)c1cccc2c1[C@@](c1ccccc1)([C@@H]1CCCCN1)NCC21CCOCC1 962954594 KXYGVRKBFPWNOT-XUZZJYLKSA-N 430.514 4.743 0 1 IJAF CC(C)(C)[C@@]1(Cc2cccnc2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963189000 UZKLBQNTWSIJHS-YWZLYKJASA-N 426.866 4.837 0 1 IJAF CCc1cccc(CC)c1-n1ccc([C@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963229311 JZDBPDNBHRELKE-JWQCQUIFSA-N 425.532 4.839 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(c1cc(C)cc(C)c1)[C@@H]1CCCC[C@H]1C(=O)O 963632041 DYIAFLLXHMVNEL-ZIQWTLAOSA-N 437.580 4.989 0 1 IJAF COc1ccc2c(c1)CC[C@H](Cc1cc[n+](Cc3ccc(Cl)cc3)cc1C(C)=O)C2=O 1857538383 FWIYQNZCOPHEQL-OAQYLSRUSA-N 434.943 4.875 0 1 IJAF COc1cc(OC)c(OC)cc1/C=C/COC(=O)/C=C/c1ccc(Br)cc1 1857598895 DOABHYYPKDTAGO-OCJIRGAFSA-N 433.298 4.745 0 1 IJAF CCC(=O)Oc1cc2c(c(OC(=O)CC)c1)C(=O)O[C@@H](C)CCCC(=O)CCCC=C2 1857627613 IQGMYQYBLFQIGF-INIZCTEOSA-N 430.497 4.799 0 1 IJAF N[C@H]1CCC[C@@H](C(=O)Nc2ccc3[nH]nc(Nc4ccc(Br)cc4)c3c2)C1 1857644525 CPVNDTFESPGVBB-OCCSQVGLSA-N 428.334 4.525 0 1 IJAF CCCc1nc(C(C)(C)C)c(C=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 3806123 LLUTXINHLZVHCX-UHFFFAOYSA-N 428.540 4.841 0 1 IJAF Cc1ccc2nc(Cl)c(C[C@H]3CC(c4ccccc4)=NN3C(=O)CCC(=O)O)cc2c1 11852668 RRVMDPLSWSGWFM-IBGZPJMESA-N 435.911 4.609 0 1 IJAF Cn1cnc(CCNC(=O)c2ccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)cc3)cc2)c1 45334928 ONMIXOIJOMOZBI-UHFFFAOYSA-N 439.494 4.742 0 1 IJAF COc1ccc(-c2nnc(Nc3nc4ccccc4c(=O)n3-c3ccccc3)s2)cc1 66259375 HYWCPKIZXZBJCH-UHFFFAOYSA-N 427.489 4.656 0 1 IJAF Cc1ccc(CNC(=O)[C@H]2CCCN(c3ccnc(Nc4cccc(Cl)c4)n3)C2)cc1 84635108 LOOMUSJBEDLQTQ-IBGZPJMESA-N 435.959 4.715 0 1 IJAF CC1(C)O[C@@]2([C@@H]3C[C@@H](Cc4ccc(N)nc4)CC4(CCCC4)C3)CC[C@@H]1[C@](N)(CCO)C2 85543138 PNLVLSOGXIYPRO-RXVNJIABSA-N 441.660 4.611 0 1 IJAF biogenic,in-vitro O=C(C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1 100636799 OHYGIEBJAAKTCL-SZPZYZBQSA-N 433.596 4.608 0 1 IJAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(-c3ccccn3)cc12 144733789 AOVGTKMDLMZYPT-VWLOTQADSA-N 442.425 4.783 0 1 IJAF Cn1nc2c(c1Cc1ccccc1)-c1nc(Nc3ccc(C(=O)O)cc3Cl)ncc1CC2 169702363 GVKUAOACRLVFII-UHFFFAOYSA-N 445.910 4.662 0 1 IJAF C[C@]1(C(=O)NCC2CCCCC2)CCC[C@@]2(C)[C@H](CCc3ccoc3)[C@](O)(CO)CC[C@H]12 473154250 FSOJVQKTRURGPA-PYKKRCBOSA-N 445.644 4.855 0 1 IJAF Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(C(F)(F)F)c1 473170024 PILNLJIAIVQBCT-UHFFFAOYSA-N 432.329 4.799 0 1 IJAF O=[S@@](Cc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)C(c1ccccc1)c1ccccc1 586957818 CAMBOXJDVFAHBV-PMERELPUSA-N 426.444 4.923 0 1 IJAF O=[S@@](CCCc1nc2cc(Cl)c(F)c(F)c2[nH]1)c1ccc(Br)cc1 586961952 ZLJBTFIZSXCVNL-DEOSSOPVSA-N 433.705 4.997 0 1 IJAF CCOc1cc2oc(=O)c(-c3nc4cc(F)c(OC)cc4[nH]3)cc2cc1Br 586999357 YHDXOWRIAIVWFL-UHFFFAOYSA-N 433.233 4.645 0 1 IJAF CN(C)S(=O)(=O)c1ccc2nc(/C(=C/c3ccc(F)cc3)c3cccs3)[nH]c2c1 587163827 LMJUUBSQEIKRMS-SFQUDFHCSA-N 427.526 4.603 0 1 IJAF O=S(=O)(Nc1ccsc1-c1nc2cc(C(F)(F)F)cnc2[nH]1)c1ccc(F)cc1 587170970 WJPLLWGYZABXGQ-UHFFFAOYSA-N 442.419 4.645 0 1 IJAF O=C(NC1(c2nc3cnccc3[nH]2)CCOCC1)OCC1c2ccccc2-c2ccccc21 587238264 YZRUNSZWTONGNS-UHFFFAOYSA-N 440.503 4.502 0 1 IJAF C[C@@]1(CC(=O)NCCCc2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341457 XROVNRUFHRADNE-VPUSJEBWSA-N 447.506 4.788 0 1 IJAF CCOC(=O)C[C@]1(Cc2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587345167 DZMVAEGCESOGFV-RSXGOPAZSA-N 434.463 4.825 0 1 IJAF CCOC(=O)[C@@H]1Cc2ccccc2[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587352779 XNWUMPPVTMJUHY-SYVJQLTCSA-N 432.447 4.521 0 1 IJAF CCOC(=O)C(C(=O)OCC)c1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1 587364105 WUKBBUNWRQRQMT-UHFFFAOYSA-N 433.460 4.866 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccn1[C@@H](C(=O)O)c1ccccc1 587574558 BPANBPLCLVAZEB-SGIRGMQISA-N 441.439 4.571 0 1 IJAF C[C@H](NC(=O)OC(C)(C)C)[C@@]1(C2CCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576042 DUHNWGKVBOVVJA-HPIXUHPUSA-N 439.508 4.806 0 1 IJAF O=C(Oc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1)c1ccco1 587617411 PJYUDCHZRCWZIO-XUZZJYLKSA-N 428.396 4.907 0 1 IJAF CCN(CC)c1ccc(-c2nn(C(=O)c3cccc(C)c3C)c(=O)c3ccccc23)c(O)c1 587667795 SIYKQBDZFKIUGH-UHFFFAOYSA-N 441.531 4.921 0 1 IJAF CCOC(=O)C[C@@]1(Cc2cccc(F)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587732543 NVLUZDDWZXHUAE-YEJXKQKISA-N 438.312 4.653 0 1 IJAF C[C@@H](C(=O)O)n1cc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587760128 XJLIEPYVBBZNEO-IFMYKAFSSA-N 445.332 4.986 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCN(C(=O)OCc3ccccc3)C2)N1 587770266 SCICCGXAKLDSRW-NYHFZMIOSA-N 447.348 4.750 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@H]2[C@@H]3C[C@H]2N(C(=O)OC(C)(C)C)C3)N1 587771056 DZRXVUPPLOYEFG-HHKBVQKCSA-N 439.369 4.593 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCN(C(=O)OC(C)(C)C)CC2)N1 587772261 ZDWUSKZJARBADX-ZUOKHONESA-N 427.358 4.739 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1NC(=O)c1ccccc12 587794981 PTFNIXYTBOGKFA-ZAMGYDSWSA-N 437.312 4.980 0 1 IJAF CCS(=O)(=O)c1ccc(Cl)cc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587850089 OYEQLDWICRZMGP-MGNBDDOMSA-N 446.769 4.659 0 1 IJAF Cc1sc([C@@]2(CN)N[C@@H](C)Cc3ccc(F)c(Br)c32)nc1-c1ccccc1 587850746 FIENRDVGPCSMSH-QKVFXAPYSA-N 446.389 4.757 0 1 IJAF Cn1cccc1CN1CCc2sccc2[C@H]1c1c(N2CCOCC2)n(C)c2ccccc12 962371985 IPFISVSWDSEBNW-VWLOTQADSA-N 446.620 4.563 0 1 IJAF FC(F)(F)c1cccc(-c2nc3cc(Nc4ccc(N5CCOCC5)cn4)ncc3[nH]2)c1 1857646423 VZZKDPMKLGHORK-UHFFFAOYSA-N 440.429 4.619 0 1 IJAF COC(=O)C[C@H](C)CC[C@]1(C)[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)C(C)=CCC[C@@H]12 2356762358 UONHTCLFKUIIEE-KVDQPDQXSA-N 436.589 4.848 0 1 IJAF COc1ccccc1OCCN1C[C@@H](COc2cccc3[nH]c4ccccc4c23)OC1=O 4352902 WBCHXQLSBZVRIS-KRWDZBQOSA-N 432.476 4.608 0 1 IJAF O=C(O)c1ccccc1OCC[C@H]1Oc2ccccc2N(Cc2ccc(Cl)cc2)C1=O 12358444 QNDIBHYWRNBXRK-JOCHJYFZSA-N 437.879 4.802 0 1 IJAF CCOC(=O)Cc1cccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)c1 13473998 GLIUNQHLAMGIRM-UHFFFAOYSA-N 441.434 4.642 0 1 IJAF C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)NCc4ccccc4)nc3[C@@H](C)[C@@H]21 33874023 HAYLXMJXGUPQAZ-KCUXAHOLSA-N 439.581 4.718 0 1 IJAF CCc1ccc(-c2ccc(C(=O)N[C@H](C)C(=O)N[C@@H]3CCc4ccccc4C3)cc2)cc1 36425704 YEJRUWIJNCFIQD-NIYFSFCBSA-N 426.560 4.708 0 1 IJAF O=C(CN(C(=O)c1ccc(-n2ccnc2)cc1)C1CCCCC1)Nc1cc(F)cc(F)c1 72127972 LSWHMUYLPJHRJR-UHFFFAOYSA-N 438.478 4.564 0 1 IJAF Oc1cccc(-c2nc3c(NCc4ccc(Cl)cc4)ncnc3n2C[C@@H]2CCCO2)c1 82184843 NGCMQSIOBRNBNX-IBGZPJMESA-N 435.915 4.643 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CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3c(Br)cc(Cl)cc3[nH]2)cc1 586935912 JUPHSLDKGGYXCI-SNVBAGLBSA-N 442.766 4.723 0 1 IJAF FC(F)(F)Oc1cc2nc(CSc3nc(-c4cccnc4)no3)[nH]c2cc1Cl 586967222 QYBZDAGFDYZOSF-UHFFFAOYSA-N 427.795 4.852 0 1 IJAF COc1ccc(C(=O)c2ccccc2-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cc1F 587145321 WQWRTUBOKMUULT-UHFFFAOYSA-N 426.350 4.930 0 1 IJAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(Cl)c(Cl)nc3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587239793 OKPSPFYSTDPQTH-FBWDIHGXSA-N 441.359 4.820 0 1 IJAF C[C@]1(c2c(N)sc3c2CCOC3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587371045 DABWSSPUKVTFAS-CVDCTZTESA-N 425.481 4.522 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1ncc(Br)cc1Br)CC2=O 587459620 YTQUHOOAKQTAKI-OAHLLOKOSA-N 441.119 4.971 0 1 IJAF COC(=O)c1cc(Br)c(O)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587499720 ONXIIWNXXXAZOU-GOSISDBHSA-N 431.282 4.527 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccn1[C@@H](C(=O)O)c1ccccc1 587574552 BPANBPLCLVAZEB-FBLLAGFSSA-N 441.439 4.571 0 1 IJAF 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444.875 4.844 0 1 IJAF CN(CC(=O)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1)c1cccc(Cl)c1 29042512 DRZPPVFBGGBMTR-RPWUZVMVSA-N 426.004 4.647 0 1 IJAF COc1ccc(-c2ccc(NC(=O)c3cccs3)cc2)cc1CN1CCCN(C)CC1 45202951 CSZJYAGYEKLKDJ-UHFFFAOYSA-N 435.593 4.814 0 1 IJAF Cc1cccc(CNc2cc(N3CCOCC3)cc(CSc3nc(C)c(C)s3)n2)n1 45245330 ARCGKZALGSLFHM-UHFFFAOYSA-N 441.626 4.599 0 1 IJAF COc1ccc(Oc2nc(NCc3ccccc3C(F)(F)F)nc(N3CCCC3)n2)cc1 82066091 MJEUOPCZAIXCPS-UHFFFAOYSA-N 445.445 4.904 0 1 IJAF Clc1ccc(CNc2ncnc3c2nc(-c2ccoc2)n3CCN2CCCCC2)cc1 82184890 WNJYVWBLOVDWOX-UHFFFAOYSA-N 436.947 4.838 0 1 IJAF Cc1nn(-c2ccccc2Cl)c2c1[C@@H]1c3c(ccc4c(C)cc(=O)oc34)OC[C@@H]1CO2 95586181 FKOLMOFPYOSKAF-SPLOXXLWSA-N 434.879 4.782 0 1 IJAF COc1ccc([C@H]2C=CCN(Cc3ccco3)[C@H](C)C(=O)N2Cc2ccc(F)cc2)cc1 102624982 LMICLSQSEADSPI-KBMIEXCESA-N 434.511 4.958 0 1 IJAF COc1ccc(CCC(=O)c2c(O)c(CC=C(C)C)c3c(c2O)C[C@@H](O)C(C)(C)O3)cc1 103233423 LZXJHEPXISBUNX-OAQYLSRUSA-N 440.536 4.505 0 1 IJAF C[C@@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@]1(O)[C@H]2C 257547893 SYYHBUHOUUETMI-RUQGRZEKSA-N 430.629 4.829 0 1 IJAF C[C@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@]1(O)[C@H]2C 257547894 SYYHBUHOUUETMI-WKGMKTJPSA-N 430.629 4.829 0 1 IJAF Fc1cnc(Br)c2[nH]c(-c3csc(Nc4cccc5ncccc45)n3)nc12 587017605 MJXGTOXRDQPJRN-UHFFFAOYSA-N 441.289 5.275 0 1 IJAF Oc1c(Br)ccc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c12 587018712 MCRVIIAOJIMOJK-UHFFFAOYSA-N 444.310 4.517 0 1 IJAF Cc1onc(-c2nc3cc(OCCN(C)C)ccc3[nH]2)c1COc1ccccc1Cl 587063610 QRTWSUNIOAICFV-UHFFFAOYSA-N 426.904 4.699 0 1 IJAF Cc1oncc1C(=O)Nc1ccc(Cc2nc3c(Br)cnc(Cl)c3[nH]2)cc1 587245309 TXPOLRNRMVSTFL-UHFFFAOYSA-N 446.692 4.513 0 1 IJAF CC(C)(C)OC(=O)NC[C@@H]1CCC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587340488 VCKIHTZRWXNXCF-LMNXFLSBSA-N 441.499 4.954 0 1 IJAF CC(C)(C)OC(=O)NC[C@@H]1CCC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587340507 VCKIHTZRWXNXCF-YVPSIOQSSA-N 441.499 4.954 0 1 IJAF C[C@]1(CC(=O)NCCCc2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341463 XROVNRUFHRADNE-XNMGPUDCSA-N 447.506 4.788 0 1 IJAF COc1cccc([C@@]2([C@@H](C)CN(C)C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587341891 ZLLKLABOQDYTAY-VRKGNZAUSA-N 449.522 4.992 0 1 IJAF COc1cc2c3c(c1)O[C@](C[C@@H]1CCCC[C@H]1C(=O)O)(c1ccccc1OC)[C@@H](C2)C3=O 587442184 KHVUDHRGXOFWRR-VIOYOKNYSA-N 436.504 4.628 0 1 IJAF CCCc1c(O)ccc2c1O[C@](C)(c1cc(I)ccc1F)CC2=O 587470085 CUWCZCSVZCDOFG-IBGZPJMESA-N 440.252 4.969 0 1 IJAF Nc1ccccc1C(=O)OC[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587510546 LJFBLVOAPPZMLW-HHHXNRCGSA-N 427.500 4.865 0 1 IJAF COc1cncc(C(=O)Nc2ccccc2)c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587513635 SWQXSGIQFFYDPP-QFIPXVFZSA-N 428.488 4.928 0 1 IJAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(Cl)c1OC(C)=O 587540521 AXLMDGQXPDKTOI-UGKGYDQZSA-N 440.835 4.682 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccc(F)c(F)c1)C1CCNCC1 587557908 PUFILBIQMBNZAY-DHLKQENFSA-N 437.442 4.527 0 1 IJAF CC(C)(C)OC(=O)Nc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccn1 587582262 ZEHMNVCJZRGZIG-UGKGYDQZSA-N 434.448 4.837 0 1 IJAF CCOc1ccc(-c2nn(C(=O)c3ccc(C)cc3)c(=O)c3ccccc23)cc1OCC 587672318 UDYLGGHVWCSOCP-UHFFFAOYSA-N 428.488 4.858 0 1 IJAF COC(=O)c1ccc([C@@]2(C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587709374 LNOZFGJLILIGGD-XTZNXHDOSA-N 446.238 4.715 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H]3CC4(C[C@H]3C2)OCC(C)(C)CO4)N1 587838595 OHNPANLLALYHDA-RYSHRAHSSA-N 438.381 4.907 0 1 IJAF CC[C@]1(c2cc3ccc(O)cc3oc2=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587843900 UWWONGKEDFLECZ-WIUDPPPLSA-N 432.289 4.588 0 1 IJAF Cc1nc(-c2cnccn2)sc1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587854291 SNJDNOGUQRKVFD-GIGQVBGESA-N 433.350 4.608 0 1 IJAF COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2c(I)cnc(Cl)c2[nH]1 587932680 YCNGRFFIXYWYQB-BMLIUANNSA-N 439.684 4.670 0 1 IJAF CN(C)S(=O)(=O)c1cccc2nc(CCCCCCCCCCCCC(=O)O)[nH]c12 587957639 OEILEBNAMLLGEP-UHFFFAOYSA-N 437.606 4.731 0 1 IJAF CCN(CC)CCC(=O)N1CC2[C@H](c3ccccc3)CC(N(C)C)(C[C@H]2c2ccccc2)C1 653869275 VVWDCAMHHXXWPM-HFBGJGPYSA-N 447.667 4.839 0 1 IJAF Cc1cc(Br)cc2c1NC(=O)[C@]21c2ccsc2CCN1Cc1ccco1 962720160 ZCSJZTSALLINKE-FQEVSTJZSA-N 429.339 4.666 0 1 IJAF C[C@@]1(c2cnc(Nc3ccccc3C(F)(F)F)s2)NCCc2nc3ccccn3c21 962991331 VEJOEJUGVVTJCB-FQEVSTJZSA-N 429.471 4.962 0 1 IJAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CC2(CCCOC2)C1 1772597844 CBYDEABALALKQM-UHFFFAOYSA-N 443.425 4.694 0 1 IJAF C/C=C/C(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CC[C@@H](C(C)(C)O)C4)c1C 1857768182 KCQKKSLAELJQFN-BIENSFFJSA-N 445.563 4.633 0 1 IJAF CC(=O)O[C@@H]1[C@@H]2[C@H](C)CC[C@@]34[C@H](CC[C@H]3C)[C@]4(C(=O)O)[C@]2(O)C[C@@H]2[C@H](C(C)C)CC[C@]21C 2356444821 KFJVNPYEFKMGFB-FUJKQDDRSA-N 446.628 4.905 0 1 IJAF O=C1Oc2c(-c3ccccc3)c3c(c(-c4ccc(O)cc4)c2[C@@]1(O)c1ccccc1)OCO3 2356788720 CJMKNXAZAGPICL-MHZLTWQESA-N 438.435 4.610 0 1 IJAF CCc1nc2c(OCCOc3ccccc3)cccn2c1N(C)C(=O)c1ccc(OC)cc1 61927278 LOGKWNBXTXBSNM-UHFFFAOYSA-N 445.519 4.640 0 3 IJAF CCOc1ccc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccoc2)cc1 4209487 AOWJZOJRJQENRW-GMAHTHKFSA-N 438.911 4.782 0 1 IJAF O=C(OCc1ccccc1)c1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)cc1 13677186 RWNKVYAEUXFBQE-UHFFFAOYSA-N 441.483 4.654 0 1 IJAF CC(=O)Nc1ccc(SC[C@@H](c2ccccc2)N2CCN(CC(C)C)CCC2=O)cc1 13830514 MWLHYYKIIIVAQR-DEOSSOPVSA-N 439.625 4.669 0 1 IJAF O=C(O)CCC(=O)Nc1nc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2s1 28461002 YQYWYXKIPDSLCN-UHFFFAOYSA-N 438.292 4.659 0 1 IJAF Cc1ccc(NC(=O)c2cccc(CN3CCCN(Cc4cccc(O)c4)CC3)c2)cc1 45189700 FOUHLXRVDQDZPW-UHFFFAOYSA-N 429.564 4.661 0 1 IJAF FC(F)(F)c1cnc(N2CCCN(c3nc(-c4ccccc4)ns3)CC2)c(Cl)c1 59276900 YCGIWJRYJOUYKM-UHFFFAOYSA-N 439.894 4.989 0 1 IJAF Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2cc(O)ccc2n1-c1ccccc1 64527826 BRPMIYCKYBPRMN-UHFFFAOYSA-N 445.494 4.621 0 1 IJAF CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccc(N5CCCCC5)cc4)nc23)cc1 68247680 VAUIACNIBVKXOS-UHFFFAOYSA-N 447.564 4.534 0 1 IJAF Cc1cc(=O)oc2cc(OCCCCN3CCC(C(=O)c4ccc(F)cc4)CC3)ccc12 96929496 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449.522 4.992 0 1 IJAF CC(C)(C)OC(=O)N1CCC[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587346702 SMPRHYOTNNJCQO-RDPSFJRHSA-N 427.472 4.660 0 1 IJAF Cn1cc(C(=O)c2ccccc2F)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568882 OVKXNDBMFAAGIG-BKMJKUGQSA-N 443.430 4.804 0 1 IJAF C[C@]1(c2ccc(N3CCCCC3)c(N)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587595087 ONTVAAFPOHFGBX-ZEQKJWHPSA-N 430.504 4.842 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@@H](C)Oc2ccc3ccc(=O)oc3c2)N1 587840776 JZVXSCPQNZGOLZ-GIYNXVAASA-N 446.316 4.912 0 1 IJAF C[C@@]1(c2cnc(Nc3ccc(F)cc3)s2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962704555 CXYHZWJBQXKNFR-OXJNMPFZSA-N 435.446 4.935 0 1 IJAF Cc1ccc(C)c([C@@]2(c3cccc(C4OCCO4)c3)NCCc3c2c(C(C)C)nn3C)c1 962921503 UHYUBIGUFUAPPJ-HHHXNRCGSA-N 431.580 4.643 0 1 IJAF COc1ccc(Br)c(CC2CCN(CCc3cccc4c3OCCO4)CC2)c1 1772611360 SWUDFVPQPPJCID-UHFFFAOYSA-N 446.385 4.726 0 1 IJAF O=S(=O)(NCc1ccc(-c2ccc(F)cc2F)cn1)c1cc2cc(Cl)ccc2[nH]1 1857540213 VBMWQJPBFBUYKX-UHFFFAOYSA-N 433.867 4.640 0 1 IJAF CC(=O)Nc1ccc2nc(Sc3ccc(/C=C4\SC(=O)N(C(C)C)C4=O)o3)[nH]c2c1 1857557919 DXOZFPYRVKWMHU-SXGWCWSVSA-N 442.522 4.710 0 1 IJAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@](C)(CO)O2 2356517943 ZGCUVLQIWKGWDQ-LEKKXZGHSA-N 432.645 4.909 0 1 IJAF COC(=O)c1c(-c2c[nH]c3ccccc23)c(-c2c[nH]c3ccccc23)c(C(=O)OC)n1C 2356791409 GQTFVLQLDNEMKV-UHFFFAOYSA-N 427.460 4.895 0 1 IJAF CN(Cc1nccs1)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 14960014 ZDRHZEOXRFDEEE-UHFFFAOYSA-N 435.593 4.501 0 3 IJAF COc1ccc(-c2nc(CN3CCC[C@H](C(=O)NCCc4ccc(C)cc4)C3)c(C)o2)cc1 9731875 SOASMWMIJSLSCO-QHCPKHFHSA-N 447.579 4.538 0 1 IJAF COc1cc(OCc2cccc(OCc3ccc4ccccc4n3)c2)cc(-c2nnn[nH]2)c1 28218037 MZBSHUCERGHDIA-UHFFFAOYSA-N 439.475 4.582 0 1 IJAF CCOCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccc(F)cc2)n1 28525586 OUBBYVRPORYNGN-UHFFFAOYSA-N 425.391 4.630 0 1 IJAF CC(C)Oc1cc(O[C@H](C)Cc2ccccc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1 38156637 CLRXIUJLHYPICH-QGZVFWFLSA-N 434.492 4.829 0 1 IJAF CC(C)C(=O)OC[C@@]1(CO)C/C(=C/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)O1 40845297 BKZYMTNVHYRNDY-NSYTUHEQSA-N 448.437 4.633 0 1 IJAF Clc1ccc(-c2cc(-c3csc(NCCN4CCOCC4)n3)on2)c(Cl)c1 45188262 GSTDFCZJMUUQTM-UHFFFAOYSA-N 425.341 4.516 0 1 IJAF O=C(c1ccccc1)N1CCN(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CC1 49111445 SVXZBNFZXBKVGT-UHFFFAOYSA-N 428.923 4.913 0 1 IJAF C[C@]1([C@H](O)c2ccc(F)cc2)OC(=S)N(c2ccc(Cl)c(C(F)(F)F)c2)C1=O 72177474 AJMHIODQRJCHJZ-RHSMWYFYSA-N 433.810 4.638 0 1 IJAF CC1(C)OC(=O)C=C[C@]2(C)[C@@H]1CC(=O)[C@]1(C)C3=CC(=O)O[C@H](c4ccoc4)[C@]3(C)CC[C@@H]12 86050041 YZZFROHUVGUEKN-BTQRDRPXSA-N 438.520 4.713 0 1 IJAF biogenic O=C(Nc1ccccc1F)N1CCCCN2[C@H](C1)[C@H](c1ccc(C3=CCCC3)cc1)[C@@H]2CO 95874761 WYUKKLYRKKBHOW-ZNZIZOMTSA-N 449.570 4.850 0 1 IJAF CN(CCCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1)Cc1ccccc1 103251959 GBPNLMRKZPVHEU-UHFFFAOYSA-N 431.488 4.772 0 1 IJAF Cc1nn(C)c(Oc2cccc(C(F)(F)F)c2)c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1 114766835 FOQUYUYQYFYEIK-LBPRGKRZSA-N 447.413 4.729 0 1 IJAF O=C(O)c1cnc(C2=CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c(Cl)c1 141070445 URZQVAIEZFGKEK-UHFFFAOYSA-N 425.794 4.773 0 1 IJAF Cc1cn(-c2ccc(-c3nc(Nc4cc(C(F)(F)F)ccc4F)n(C)n3)nc2C)cn1 141160998 YANKGDXYBDQGAP-UHFFFAOYSA-N 431.397 4.581 0 1 IJAF Cc1ccc(C(=O)COC(=O)c2ccc(-n3c(O)c4c(c3O)[C@@H]3C=C[C@@H]4C3)cc2)cc1C 169718841 RJCAJWHHPQVWLH-RTBURBONSA-N 429.472 4.686 0 1 IJAF CC(C)OC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C 195269650 VQGZQBKAHKWBNQ-MYDTUXCISA-N 429.507 4.874 0 1 IJAF COc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1 299838710 QVXCBOHHZZLQNO-UHFFFAOYSA-N 425.282 4.962 0 1 IJAF C[C@@H]1CN(C(=O)c2cccc(C(F)(F)F)c2Cl)Cc2nnc(-c3ccc(F)cc3)n21 473106851 YGLDZWHUAGAZTE-LLVKDONJSA-N 438.812 4.973 0 1 IJAF Cc1ncsc1CCc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587028648 YIVURKPPNIKLPD-UHFFFAOYSA-N 432.958 4.567 0 1 IJAF CCOC(=O)[C@@H]1C(=O)Cc2nc3cccc4c3c(c2[C@@H]1c1ccccc1)-c1ccccc1C4=O 587105886 GOFANPJLLBRCSR-WNCULLNHSA-N 447.490 4.883 0 1 IJAF CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335515 HKNUCNFFBBELDZ-KRCALCKTSA-N 439.483 4.658 0 1 IJAF COc1cccc(-n2cc([C@]3(C)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)cn2)c1 587342787 PSLRCLMIQDXBQW-RSXGOPAZSA-N 444.462 5.000 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1cc(C(F)(F)F)cnc1NC(=O)C(C)(C)C)[C@@H](C2)C3=O 587423781 VACHTRLZJIXVGP-SCLBCKFNSA-N 434.414 4.582 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(I)ccc1F)CC2=O 587472645 SRMIRESYDUMNSL-QGZVFWFLSA-N 426.225 4.795 0 1 IJAF Cc1cc(Br)cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1O 587540546 PFGXZGJOZQVAOL-DYESRHJHSA-N 427.250 4.872 0 1 IJAF C[C@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587586165 HWFWZYHXNBIDDP-OFJJYEOVSA-N 425.481 4.512 0 1 IJAF Cc1nn(C)cc1-c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1CN1CCOCC1 587627954 MWHQXAPCGRYTFK-UHFFFAOYSA-N 446.395 4.747 0 1 IJAF CCOc1ccc(-c2nn(C(=S)Nc3cccnc3)c(=O)c3ccccc23)cc1OCC 587672263 YXFGEBBMPBPJFV-UHFFFAOYSA-N 446.532 4.501 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(c2ccc(Cl)cc2)N1 587705582 YTWKRHXLCRZYHJ-WLRWDXFRSA-N 426.713 4.884 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(OCCCn3ccnc3)c2)N1 587756203 RJRLTOJNJPPXHC-IVZQSRNASA-N 444.348 4.877 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H]2CCCCN2C(=O)OC(C)(C)C)N1 587758202 CCHMKPLVMIYBAP-HNJNHCNJSA-N 427.358 4.953 0 1 IJAF Cc1ccc(-n2nc(C)c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c2O)cc1 587760051 WVRVWUFPLJKUEH-MPBGBICISA-N 430.321 4.720 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC[C@H]3CC[C@H]2N3C(=O)OC(C)(C)C)N1 587772777 WPXGBBUERKZLNQ-HLGGZIHFSA-N 439.369 4.880 0 1 IJAF COC(=O)Cc1ccccc1-c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 587783552 VBMHOBVATBZSRX-UHFFFAOYSA-N 429.192 4.607 0 1 IJAF CC(C)(O)CCC[C@@](C)(O)[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@@]21C 2356534874 KQTBMRBMNBEPAZ-LLJHVDJHSA-N 434.661 4.589 0 1 IJAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@H]1[C@H]2C 2356588104 IVURHZJIYJKPLX-LJKSLUAESA-N 432.645 4.765 0 1 IJAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356776786 WOJKRRDDERNLBU-QBIAPLLVSA-N 430.629 4.973 0 1 IJAF COc1c(CC=C(C)C)c(O)cc2c1[C@H]1Oc3c(ccc(O)c3CC=C(C)C)[C@@]1(O)CO2 14781003 CWICYIUDNVORTC-FTJBHMTQSA-N 438.520 4.838 0 1 IJAF biogenic CC(C)(C)c1cc(C(=O)O)c2c(c1)C(=O)O[C@]2(c1ccccc1)c1ccccc1C(=O)O 17176272 CPVHTLBAPQBHQF-AREMUKBSSA-N 430.456 4.843 0 1 IJAF O=C1NCN(c2ccccc2)C12CCN([C@@H](c1ccccc1)c1ccc(Cl)cc1)CC2 28886165 JOQDUMOMWHMJQQ-DEOSSOPVSA-N 431.967 4.858 0 1 IJAF Oc1cc(-c2c(-c3ccncc3)nn3c(C4C[C@@H]5CC[C@H](C4)N5)ccnc23)ccc1Cl 45256618 BXUSXLRHLADQTP-AYHJJNSGSA-N 431.927 4.815 0 1 IJAF CC(C)Oc1cc([C@@H](C2=CCC(=O)N=C2)c2ccc(C(C)(C)O)nc2)ccc1OC(F)F 66079095 MXGQVDSEUAMHDO-JOCHJYFZSA-N 444.478 4.757 0 1 IJAF COc1ccc(COc2cc(CCC(=O)C[C@@H](O)CCc3cccnc3)ccc2OC)cc1 71334841 ZMQGZUIRAMOTMB-DEOSSOPVSA-N 449.547 4.563 0 1 IJAF CC1(C)CCN(C2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)C(=O)c2cnn(-c3ccc(Cl)cc3)c21 72318523 XTNJWMYCNKCDJC-GXWBDACFSA-N 439.987 4.589 0 1 IJAF CC1(C)CCN(C2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)C(=O)c2cnn(-c3cccc(Cl)c3)c21 95585980 ZQGBMTCLZQHXNI-GXWBDACFSA-N 439.987 4.589 0 1 IJAF CC(C)[C@@H]1C/C=C/C[C@@H](C)Oc2ccccc2C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1 100088622 IUIBHAPUJAWKAG-ZIULQCLESA-N 434.580 4.628 0 1 IJAF CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1C[C@H]2CC[C@H](C1)N2C 101732893 AFQWTODAHLZPFL-AFWDWXBUSA-N 434.367 4.760 0 1 IJAF COc1cc(OC)c([C@@H]2CCCC(=O)N2Cc2ccc(OC(F)(F)F)cc2)c(OC)c1 103270550 HJECQBRQQKEBMC-KRWDZBQOSA-N 439.430 4.865 0 1 IJAF O=C(c1ccccc1-c1cccs1)N1C[C@H]2CN(c3nccc(-c4ccco4)n3)C[C@@H]2C1 116824440 IISHSSCFQHRLGX-ROUUACIJSA-N 442.544 4.674 0 1 IJAF O=c1[nH]nc(Cc2ccc(CNCCc3cccc(C(F)(F)F)c3)cc2)c2c1CCCC2 143772027 CEXRQOVXTXHZGH-UHFFFAOYSA-N 441.497 4.591 0 1 IJAF N[C@H]1CC[C@H](Nc2ncc(Cl)c(-c3cccc(NCc4cccc(F)c4)n3)n2)CC1 169703636 XPTJKPHMJXGTMG-CALCHBBNSA-N 426.927 4.625 0 1 IJAF C/C=C(/C)C(=O)O[C@H]1CC[C@]2(O)[C@@H](OC(=O)C=C(C)C)c3occ(C)c3C[C@]2(C)[C@H]1C 238766491 QCTUXXJYMYWQOB-XGOHHQRBSA-N 430.541 4.740 0 1 IJAF CC(C)=CCc1c2c(c(O)c3c(=O)c(O)c(-c4ccc(O)cc4O)oc13)C=CC(C)(C)O2 238787126 MVHQMSFTCATWCJ-UHFFFAOYSA-N 436.460 4.975 0 1 IJAF Cc1ccc(-c2nc(COc3ccc(C[C@H]4CO[C@@](C)(C(=O)O)OC4)cc3)c(C)o2)cc1 253723842 WUKYFNNLDRLESQ-KJDSRRNHSA-N 437.492 4.544 0 1 IJAF O=C(O)/C=C/c1ccc(OC(=O)CCc2cccc(O)c2)c(OCc2cccc(F)c2)c1 299825509 MMOHOKLMCMACIY-DHZHZOJOSA-N 436.435 4.746 0 1 IJAF CCCc1sc(N)nc1-c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587013684 WXLOOOOLJPAQMD-UHFFFAOYSA-N 447.973 4.675 0 1 IJAF COc1cccc(-c2ccc(-c3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)c(Cl)c2)c1 587051945 GYAZVOKJYGFGAF-UHFFFAOYSA-N 441.940 4.809 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c2c1 587077746 XSKIYBIVMZQRSZ-NRFANRHFSA-N 447.004 4.584 0 1 IJAF Cc1cc(-c2nc3c(Cl)nc(Cl)cc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587126555 ZLBSKRKTASSXIA-UHFFFAOYSA-N 425.219 4.502 0 1 IJAF CC(C)(C)OC(=O)N[C@H](c1nc2cccc(I)c2[nH]1)C1CCCC1 587225847 NCJLQZFLVXCWPX-AWEZNQCLSA-N 441.313 4.924 0 1 IJAF COc1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc1OC(C)=O 587353039 PZSUJAJUXPXHKC-ILBGXUMGSA-N 436.435 4.740 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(Cl)cc1)(c1cccc(S(C)(=O)=O)c1)O2 587409536 MAYQOSRRTUPRHX-QHCPKHFHSA-N 441.936 4.543 0 1 IJAF COc1cc2c3c(c1)O[C@](/C=C(\C)N(C)C)(c1ccc(Br)cc1)[C@@H](C2)C3=O 587417065 IAPILEWINFZCII-ZJZXMUGYSA-N 428.326 4.566 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H]([C@H]1NC(=O)c3c(-c4ccccc4)csc3N1)CC2=O 587492492 AEFNCBFMLOHZTC-KNQAVFIVSA-N 434.517 4.589 0 1 IJAF O=C1C[C@@](CN2C(=O)c3ccccc3C2=O)(c2ccccc2)Oc2c1ccc1c2CCCC1 587516207 ADOMDRDMEOVKLP-MUUNZHRXSA-N 437.495 4.722 0 1 IJAF CC(C)(C)OC(=O)Nc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccn1 587582260 ZEHMNVCJZRGZIG-SIKLNZKXSA-N 434.448 4.837 0 1 IJAF CC1(C)COC(CCc2c(-c3ccccc3F)[nH]c3ccc(S(C)(=O)=O)cc23)OC1 587650503 YLPKGGDQKDCKLJ-UHFFFAOYSA-N 431.529 4.709 0 1 IJAF COc1c(Br)cccc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587680928 VOLGORARDMVYTN-ABKXIKBNSA-N 429.127 4.983 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCNc3cccc(Br)c32)N1 587686037 VJDRUSLNBXYNLT-XTZNXHDOSA-N 440.154 4.944 0 1 IJAF CCCN1C=C(C(=O)O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587772578 VZCCPLDOJZZGDA-WHEQGISXSA-N 445.332 4.565 0 1 IJAF CC(=O)N1C[C@@H]2CC[C@@]3(N[C@@H](C)Cc4cc(Br)c(F)cc43)c3cccc1c32 587777261 ZXTRDVHZQALKOP-AHASJALOSA-N 429.333 4.610 0 1 IJAF CC(=O)Oc1cccc2ccc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)nc12 587778957 PDEWENUZKSAPIH-FIKIJFGZSA-N 429.289 4.685 0 1 IJAF Cc1nc(N)sc1[C@@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587852831 NHOQCORZQYQNGC-GIPWTMENSA-N 432.362 4.761 0 1 IJAF CCc1nccnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1 653679812 ULDYXESKJVVRFA-UHFFFAOYSA-N 425.488 4.964 0 1 IJAF O=C(Oc1ccccc1)N1CCC2(CC1)NC1(CC1)Cc1ccc(Br)cc12 961613817 HVYOCYBYGKIEBR-UHFFFAOYSA-N 427.342 4.618 0 1 IJAF O=Cc1c(Cl)c([C@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc2ccccc12 962642702 QWFRTCAUANDGQV-QUCCMNQESA-N 449.812 4.893 0 1 IJAF CCOC(=O)CCCCC[C@]1(c2cccc(Cl)c2)NCCc2c(C(=O)O)cccc21 963118494 CNLHFHUAKCXRBS-XMMPIXPASA-N 429.944 4.941 0 1 IJAF CCOc1ccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccccc2OC)cc1 767548 SSFDMHXKCUBKKW-RSXGOPAZSA-N 444.531 4.545 0 1 IJAF O=C(N[C@@H]1CCCC[C@H]1O)c1c(-c2ccc(F)cc2)noc1-c1ccc(F)cc1Cl 773422 FOYGCWKPJCZECC-QZTJIDSGSA-N 432.854 4.974 0 1 IJAF CCOc1cc([C@@H]2C(C(=O)N3CCCCC3)=C(C)N=C3CC(C)(C)CC(=O)[C@H]32)ccc1O 6507083 QIOHIHWWKBIBLN-RPWUZVMVSA-N 438.568 4.621 0 1 IJAF CC(C)c1c(/C=C/[P@](=O)(O)C[C@@H](O)CC(=O)O)n(-c2ccc(F)cc2)c2ccccc12 26744590 RTTUBUXMNUJHRR-DXRVJIQQSA-N 445.427 4.970 0 1 IJAF in-vitro O=C(O)C[C@@H](Cc1nc2cc(I)ccc2[nH]1)c1ccc(Cl)cc1 72118571 IFNAFTNELXGANT-LLVKDONJSA-N 440.668 4.622 0 1 IJAF Cc1ccc(-c2nc3c(NCCc4ccc(F)cc4)ncnc3n2CC[C@H]2CCCN2C)o1 82187352 LWNPOJXPJAMURU-HXUWFJFHSA-N 448.546 4.673 0 1 IJAF CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CC1)c1ccccc1-c1ccccc13)C(=O)C2 100043801 SAPTTXKTAFFIET-UZTOHYMASA-N 449.616 4.774 0 1 IJAF C[S@](=O)c1ccc(-c2nc(C3CCOCC3)oc2Sc2ccc(Cl)cn2)cn1 147444173 DCAPZRXRGZGFSV-MUUNZHRXSA-N 435.958 4.568 0 1 IJAF C[C@H](C/C=C/c1ccccc1)C[C@@H](C)CCCCC[C@@H](C(=O)O)[C@@](O)(CC(=O)O)C(=O)O 169326196 DSEOFKAKDCUIFI-WKIFHACVSA-N 448.556 4.694 0 1 IJAF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(F)cc1 299885623 VTCZHDRRMPJKNI-NIVGEGNXSA-N 429.488 4.621 0 1 IJAF CC(C)(O)CCC[C@@]1(C)CCc2c(CCC(=O)c3ccc(O)cc3O)ccc(O)c2O1 474609947 XVCXFWODDIZFKK-VWLOTQADSA-N 428.525 4.644 0 1 IJAF O=C(Cc1ccsc1)N1[C@H](c2nc3c(Br)ccnc3[nH]2)C[C@@H]2CCCC[C@H]21 587024930 CREYPLWIABHRDF-IMJJTQAJSA-N 445.386 4.857 0 1 IJAF O=C(O)c1cc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c2cc1F 587025562 HMGRLGVMWOHHLT-ZNOIYHFQSA-N 427.501 4.537 0 1 IJAF O=C1Nc2cc(Cl)ccc2S[C@H]1Cc1nc2c(Cl)c(Br)cnc2[nH]1 587043578 SDICLIKTDSOAPQ-JTQLQIEISA-N 444.141 4.683 0 1 IJAF N[C@H](Cc1nc2c(Br)ccc(Br)c2[nH]1)c1ccccc1Cl 587055290 AHIBUAHBXPNLPX-GFCCVEGCSA-N 429.543 4.984 0 1 IJAF CN(C)S(=O)(=O)c1cccc2nc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)[nH]c12 587094818 IMEMDZVBFVDLMR-UHFFFAOYSA-N 437.365 4.518 0 1 IJAF Fc1cc(CCc2nc3c(Br)cnc(Br)c3[nH]2)cc(F)c1F 587139288 FURQHCWTTZGULK-UHFFFAOYSA-N 435.041 4.685 0 1 IJAF COC(=O)c1cc(Cl)c2[nH]c(/C=C\c3cccc(I)c3)nc2c1 587184099 NOQXDGNFNQHQMQ-WAYWQWQTSA-N 438.652 4.778 0 1 IJAF COc1ccc([C@]2(/C=C\N(C)C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587337473 OGGUBMKHVWOJKZ-NYQCAKJRSA-N 433.479 4.870 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1sc(C=O)c(Br)c1Br)O2 587411338 SUQKQZVCRXXRCS-JTQLQIEISA-N 445.132 4.683 0 1 IJAF COc1cc2c3c(c1)O[C@@](c1cccc(Br)c1)(C1CCOCC1)[C@@H](C2)C3=O 587418323 OQHQKXIEXGWUFU-PGRDOPGGSA-N 429.310 4.527 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1csc(N(C(C)=O)c4ccc(C)c(C)c4)n1)[C@@H](C2)C3=O 587451311 NBBRPDLGWIYLRX-FDDCHVKYSA-N 434.517 4.942 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](c1cccc(N)c1)(c1ccc(OC)c(OC)c1)CC2=O 587473579 XZLAEQKODBZVBN-SANMLTNESA-N 433.504 4.853 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc2cc(Br)cnc2o1 587544836 KVKHISMOWRJLGW-YLJYHZDGSA-N 438.233 4.999 0 1 IJAF CCOC(=O)[C@@]1(c2ccc(SC)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587614398 SFWXSFZKRBFTLV-RDPSFJRHSA-N 436.485 4.534 0 1 IJAF O=C(c1ccc(COc2ccccc2Cl)cc1)n1ncc2ccc(Cl)cc2c1=O 587651447 JMDGMNVUEOTQAI-UHFFFAOYSA-N 425.271 4.971 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn3c(Br)cccc3n2)N1 587678420 CCMPZKIOCFFFQP-HUTHGQBESA-N 439.126 4.622 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn3ccc(Br)cc3n2)N1 587685070 SALNIDPTFXYTGF-HUTHGQBESA-N 439.126 4.622 0 1 IJAF COc1ccc(C=O)c(-c2nc3c(C(F)(F)F)c(Br)ccc3[nH]2)c1OC 587785621 CZXUIYPTPBSOQY-UHFFFAOYSA-N 429.192 4.841 0 1 IJAF Cc1ccc2c(c1)OC=C(/C=C\C(=O)O)[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587837658 JSAKHJGMZBKNRW-YMBCUGNGSA-N 444.300 4.592 0 1 IJAF CCCCS(=O)(=O)c1cccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587850821 SBKSFNTYVYBTGT-RNODOKPDSA-N 440.378 4.786 0 1 IJAF CCOC(=O)C[C@]1(c2c(F)c(F)c(F)c(F)c2F)c2ccc(F)cc2C[C@H]2CCCN21 963107278 OGRYJNYTXABIKG-MCMMXHMISA-N 443.387 4.739 0 1 IJAF O=C1Cc2cc(-c3c(-c4ccc(F)cc4)nc4c(N5CCC(F)CC5)nccn34)ccc2N1 1857582591 CQHVKBXXQZUVDK-UHFFFAOYSA-N 445.473 4.635 0 1 IJAF COc1ccc(CCC(=O)C[C@@H](O)CCCC[C@@H](CO)CCc2ccccc2)cc1OC 2356460552 ZXRVDRAGECDIJL-RPWUZVMVSA-N 442.596 4.758 0 1 IJAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356692903 ORXKASWXOVPKDV-XIEQMZJESA-N 430.629 4.685 0 1 IJAF O=C(N[C@@H]1CCCC[C@@H]1O)c1c(-c2ccc(F)cc2)noc1-c1ccc(Cl)cc1F 773457 GKTHVKCTZJARON-MSOLQXFVSA-N 432.854 4.974 0 1 IJAF CCOP(=O)(Cc1ccc(NC(=O)[C@H]2Cc3ccccc3C(=O)CS2)cc1)OCC 13556773 RSKDDUCLIBPMSN-OAQYLSRUSA-N 447.493 4.932 0 1 IJAF CCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(cc(OC)cc1C(=O)CC)O2 14718396 CJICVZBHNINYQF-UHFFFAOYSA-N 428.437 4.749 0 1 IJAF biogenic CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@@H]1CCc2cc(OC)ccc2C1 28765653 OZZNKVQJEMSOSF-JOCHJYFZSA-N 441.568 4.529 0 1 IJAF COc1ccc(CN2CCN([C@H](c3ccccc3)[C@H](O)c3ccc(Cl)cc3)CC2)cc1 39238987 WUGJVBVRYOODFP-CLJLJLNGSA-N 436.983 4.941 0 1 IJAF Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2ccc(F)cc12)c1cccc(Cl)c1 40422999 WIDVBLJJOFUUEW-UHFFFAOYSA-N 427.888 4.933 0 1 IJAF CC(=O)O[C@]1(C)c2ccccc2-c2c1c(-n1ccnc1)nc1ccc(Br)cc21 72108502 UPLVBVSRIQRXQN-JOCHJYFZSA-N 434.293 4.990 0 1 IJAF C/C(=C\C(=O)Nc1ccc2nc(N3CCC(O)CC3)nc(C)c2c1)c1ccc(Cl)cc1 84618680 LGIZQBCBVBYNKL-FYWRMAATSA-N 436.943 4.595 0 1 IJAF CCCCC(=O)N(Cc1cccc(OC(F)(F)F)c1)c1cc(F)cc(-c2nnn[nH]2)c1 84655291 UAHVGQVTFGOJQH-UHFFFAOYSA-N 437.397 4.628 0 1 IJAF COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OC[C@H](C)O 116449837 WIGYXHWRDRMKSN-ZDUSSCGKSA-N 442.924 4.536 0 1 IJAF Cc1nc([C@@H]2C[C@@H]2c2nc3ccccc3n2Cc2ccccc2)cc(-n2nc(C)nc2C)n1 205280938 WHRFJZSNZMNANE-RTWAWAEBSA-N 435.535 4.652 0 1 IJAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H]2OC[C@@]2(CCCCCc2ccccc2)C[C@H]3[C@H]1C5 253685843 IBJLEVYKQDSTSE-FFKLUIFGSA-N 445.603 4.859 0 1 IJAF CCC/C=C/C=C/C[C@@H]1C[C@@H]2C=CC(C)=C[C@@H]3C=C[C@H](O)[C@H](O)[C@H]3C(C)=C/C=C/[C@H]2C(=O)N1 255264149 SBSRDDBYEIPHHD-UNGVRVPISA-N 449.635 4.953 0 1 IJAF CC(C)[C@@H](C)CC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@]3(O)C=C[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 255287666 ZRGWVHMNUYCRPZ-BXDWAEKKSA-N 446.672 4.899 0 1 IJAF Cc1cc(-c2nc3cc(C(=N)N)ccc3[nH]2)c2c(C)nn(Cc3ccccc3Cl)c2n1 587061533 NCVZTMBTJMUMLM-UHFFFAOYSA-N 429.915 4.577 0 1 IJAF CCOC(=O)c1ccc2nc(-c3ccc(-c4cc(OC)cc(C(=O)O)c4)cc3F)[nH]c2c1 587147688 XWVQJWXGOFVHNX-UHFFFAOYSA-N 434.423 4.920 0 1 IJAF O=C(O)c1ccc2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)[nH]c2c1 587165642 HKHBVNYMZHWGID-UHFFFAOYSA-N 427.439 4.738 0 1 IJAF CC(C)[C@@H](c1nc2c(F)cnc(Br)c2[nH]1)N(C)C(=O)OCc1ccccc1 587197260 BWPKXFKVYVOTSE-INIZCTEOSA-N 435.297 4.825 0 1 IJAF CCOC(=O)[C@@H]1CCc2ccccc2[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587352372 XBRJHRCYCHCQBJ-WFIHMLKPSA-N 446.474 4.911 0 1 IJAF CCOC(=O)Cc1cccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1F 587566636 AHIQYECHZZVMSW-BWKNWUBXSA-N 436.435 4.514 0 1 IJAF O=C(O)c1cncc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)c1 587587328 NPWRISBELLWAIT-RCZVLFRGSA-N 439.423 4.855 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@@H]2C[C@]3(C[C@H]21)Oc1ccccc1C(=O)[C@@H]3C(=O)c1ccco1 587588988 SSPGFTACCORKDH-UUWQMMGASA-N 437.492 4.512 0 1 IJAF COc1ccc(C(=O)C[C@@]2(C(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587723282 WMSYKFWCRVRKCS-BIBXISHDSA-N 442.275 4.864 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(NC(=O)NC3CC3)cc2)N1 587745381 WAFZUIAMIKRHAL-XUSGNXJCSA-N 432.337 4.670 0 1 IJAF COc1ccc(CCN2CCC3(CC2)N[C@H](C)Cc2ccc(F)c(Br)c23)cc1 587769826 QVEUOZISVSLMQW-MRXNPFEDSA-N 447.392 4.665 0 1 IJAF Cc1cccc([C@@H]2CC[C@@H](C(=O)N[C@H](Cc3ccc(Cl)cc3)c3ccccn3)C(=O)N2)c1 618015438 HANUBGJSUKGQAP-AOHZBQACSA-N 447.966 4.711 0 1 IJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@H]2c1cc(Cl)cc(I)c1 963629154 AIDRGDOWJVXQFK-MLCYQJTMSA-N 443.712 4.585 0 1 IJAF O=C(OCc1ccccc1)N1CC[C@@H]2C[C@@H]1c1cc(N3CCN(C4CCC4)CC3)ccc12 1772580651 VBUAEXPIFRASGV-QFQXNSOFSA-N 431.580 4.932 0 1 IJAF O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3cccc(F)c3)nn2)c1 1857574486 GFLWFROMYHSLMY-UHFFFAOYSA-N 442.494 4.906 0 1 IJAF CCOc1ccc(NC(=O)c2cccc(/C=C3\CC(=O)N(Cc4ccccc4)C3=O)c2)cc1 1857575791 KKLRJARAHJBPDE-CJLVFECKSA-N 440.499 4.680 0 1 IJAF CC1=C[C@H](CNC(=O)c2ccccc2)[C@@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1 2356305278 STYVLMVUBHYLMR-ISJGIBHGSA-N 433.596 4.715 0 1 IJAF COc1ccc(-c2coc3cc(OCC=C(C)CC[C@H](O)C(C)(C)O)ccc3c2=O)cc1 2356603371 AQMCMECFWIVQQR-DEOSSOPVSA-N 438.520 4.706 0 1 IJAF CO[C@@]12C[C@@H](C)CN[C@@H]1[C@@H](C)[C@@H]1[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]13C)O2 2356666330 KYDJODRINGWTJW-NMPOWLEGSA-N 445.688 4.992 0 1 IJAF CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc(Cl)c(C(F)(F)F)c1)C2 36384307 MEJQPIKWANQEJE-BLLLJJGKSA-N 430.854 4.642 0 3 IJAF O=C1N[C@@H](Cc2ccccc2)c2nc3cc(Cl)ccc3c(=O)n2-c2cc(Cl)ccc21 61949318 KUMRFAFNHVFAMI-IBGZPJMESA-N 436.298 4.720 0 3 IJAF O=C(N[C@H]1CCCCN(Cc2cccc(Cl)c2)C1=O)c1ccc(Cl)cc1Cl 199358082 UCECIAXGVZNQRZ-SFHVURJKSA-N 425.743 4.958 0 3 IJAF COc1ccc(-c2noc(-c3ccoc3)c2C(=O)NCCc2cccc(OC)c2OC)cc1 774262 LQIZFSXZLPLXRL-UHFFFAOYSA-N 448.475 4.600 0 1 IJAF Nc1cc(F)ccc1Sc1ccc2c(-c3c(Cl)cccc3Cl)c(=O)ncn2n1 12365496 AGCOATSSMCKBMC-UHFFFAOYSA-N 433.295 4.936 0 1 IJAF O=C1NC(Cc2ccccc2)(Cc2ccccc2)CN1C1CCN(Cc2ccccc2)CC1 34802218 VPDMCJAWFJFKGY-UHFFFAOYSA-N 439.603 4.900 0 1 IJAF Nc1ncnc2snc(Cc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12 36338869 XUAFUSZOVDZERS-UHFFFAOYSA-N 444.442 4.922 0 1 IJAF Oc1ccc(Br)cc1[C@H](O)CNCc1ccccc1OCc1ccccc1 45194458 WXRCWZYCAIMTPJ-OAQYLSRUSA-N 428.326 4.557 0 1 IJAF CCCN(CCCc1ccc(F)cc1)Cc1ccc(N)c(I)c1 49582965 MONIOGAQYVKPEI-UHFFFAOYSA-N 426.317 4.857 0 1 IJAF O=C1C=C(c2ccc(O)c(Br)c2)/C(=C/c2ccc(O)c(Br)c2)O1 95574789 CCHUHFRCENGAOV-SOFYXZRVSA-N 438.071 4.604 0 1 IJAF CC(C)(CC(=O)O)n1cc(-c2cc(F)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1 143339961 NLCGPBRBEFWETH-OAQYLSRUSA-N 434.389 4.678 0 1 IJAF O=C(Nc1ccc(OC2CCN(C(=O)C3CCCCC3)CC2)nc1)N1Cc2ccccc2C1 165754454 YFOKRILTCCSZSN-UHFFFAOYSA-N 448.567 4.579 0 1 IJAF O=C(/C=C/C=C/c1ccc2c(c1)OCO2)OCc1cn(-c2ccc(Cl)c(Cl)c2)nn1 299864209 QUQKIUSBNPMBAV-ZPUQHVIOSA-N 444.274 4.616 0 1 IJAF CC(=O)c1c[nH]c2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1=N[C@H]1CC[C@H](N)CC1 473194493 OEMIEXFZVWMXMI-WKILWMFISA-N 427.907 4.706 0 1 IJAF COc1ccc2[nH]cc(-c3nc(C(=O)Nc4cc(OC)c(OC)c(OC)c4)cs3)c2c1 473249398 WPOHTXJVFUJKMG-UHFFFAOYSA-N 439.493 4.578 0 1 IJAF CCc1ccc2nc(-c3cc(S(=O)(=O)N(CC)CC)ccc3N3CCCCC3)[nH]c2c1 586929791 ALGOTLBLGCWCJV-UHFFFAOYSA-N 440.613 4.813 0 1 IJAF CCc1ccc(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cc1Br 586977965 TZYKCDOXPKYKEB-UHFFFAOYSA-N 433.249 4.848 0 1 IJAF CCc1ccc(-c2nc(-c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)cs2)cc1 587016015 NDFZTCGHZHMBJX-UHFFFAOYSA-N 428.521 4.975 0 1 IJAF CN(C)CCOc1ccc2nc(-c3csc4c3CN(C(=O)OC(C)(C)C)CC4)[nH]c2c1 587031896 NGGAUMQBXFHAPM-UHFFFAOYSA-N 442.585 4.525 0 1 IJAF COc1cc(/C=C\c2nc3cc4c(cc3[nH]2)OCC(=O)N4)cc(Cl)c1OCC(C)C 587046018 CDTMXPUTXUQSFB-PLNGDYQASA-N 427.888 4.761 0 1 IJAF COc1ccc(NS(=O)(=O)c2ccc3[nH]c(-c4ccc(OC(F)F)cc4)nc3c2)cc1 587130490 LJLQPVBCWUNORB-UHFFFAOYSA-N 445.447 4.641 0 1 IJAF COc1cc(-c2nc3ccnc(Br)c3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1 587143375 DZFSBTIWALVFAA-UHFFFAOYSA-N 442.244 4.900 0 1 IJAF COc1cc2nc(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2cc1Cl 587169793 AFYKHGKNEMWVJN-UHFFFAOYSA-N 437.905 4.893 0 1 IJAF O=C1Oc2c(O)cccc2C(=O)[C@@H]1[C@@H](Cc1cc2c3c(cccc3n1)CC2)c1ccccc1 587216663 ITLWPJQRGICEQN-OFVILXPXSA-N 435.479 4.783 0 1 IJAF COc1ccccc1NC(=O)C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337410 PBZZAETVYIZBIS-ZCYQVOJMSA-N 435.451 4.686 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1cc(Br)cc(OC(F)(F)F)c1)[C@@H](C2)C3=O 587422664 PREHKNYWMMZESL-GUYCJALGSA-N 429.188 4.845 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H]([C@@H]1NC(=O)c3c(-c4ccccc4)csc3N1)CC2=O 587492491 AEFNCBFMLOHZTC-DENIHFKCSA-N 434.517 4.589 0 1 IJAF COc1cc(Cl)cc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1OC 587550230 VTOGCBMCMSOSLP-AUSIDOKSSA-N 426.852 4.940 0 1 IJAF Cc1c([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)nnn1-c1ccc(Cl)cc1 587551452 FMSYGUXPLXNKTA-YKSBVNFPSA-N 447.878 4.812 0 1 IJAF C[C@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587586166 HWFWZYHXNBIDDP-QJQUAVMFSA-N 425.481 4.512 0 1 IJAF Cc1c([C@]2(C(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)sc2ccccc12 587616507 CZSUSRYJKHABNL-YADARESESA-N 432.453 4.857 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn3cc(Br)ccc3n2)N1 587677923 AZESDLLXKXNTJG-XYZCENFISA-N 439.126 4.622 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn3cccc(Br)c3n2)N1 587680392 ITCCRAOMMNOMKQ-ABKXIKBNSA-N 439.126 4.622 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(SCC(=O)O)cc2F)N1 587725071 NAOWZCSXDOEVKR-OVWNDWIMSA-N 442.325 4.702 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(C(=O)c3ccc(F)cc3)cn2C)N1 587737358 XDGAMHIKMGUVTM-QKVFXAPYSA-N 445.307 4.920 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(OCCCC(=O)O)cc2)N1 587792996 MNOIWARJHFZHSS-YEJXKQKISA-N 436.321 4.630 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](/C(Br)=C\Nc2nccs2)N1 587852778 ITSZJTPOXYBQSQ-SZAGWOMTSA-N 447.171 4.968 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Cn1nc(C(F)(F)F)cc1C 587865148 RHFRZQQSDWKONO-UHFFFAOYSA-N 446.351 4.832 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)CCn1nc(C(F)(F)F)cc1C1CC1 587871241 RBWDDSDYYKOJMC-UHFFFAOYSA-N 436.409 4.911 0 1 IJAF Cn1cc(-c2cccc(Br)c2-n2c(O)ccc2OCCc2ccccc2)cn1 587935541 MYPCLJBUXGVCKS-UHFFFAOYSA-N 438.325 4.967 0 1 IJAF CCOC(=O)CCCCc1nc2nc(C(=O)c3ccccc3)c(-c3ccccc3)c-2c(O)[nH]1 653691262 SNDNQHZWBCHQQH-UHFFFAOYSA-N 443.503 4.789 0 1 IJAF COc1ccc(C2=Cc3ccc(F)cc3[C@H](CC(=O)[C@@H](C)O)N2c2ccc(O)cc2)cc1 653801329 RMLMMYPGINWMAD-CPJLOUKISA-N 433.479 4.939 0 1 IJAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@H]1c1cnnn1Cc1ccccc1 961752374 VOTZFGJQSUWKLI-XMMPIXPASA-N 445.567 4.567 0 1 IJAF CC(C)(C)C(=O)C[C@]1(C(F)(F)F)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963182419 OXGUCCDTLLGGSI-LRDDRELGSA-N 445.787 4.721 0 1 IJAF O=c1c2c3c(sc2ncn1Cc1ccccc1)C[C@H](N[C@H]1CCc2ccccc21)CC3 1772641030 POHLQLVOZHGFQS-KNQAVFIVSA-N 427.573 4.641 0 1 IJAF O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2sccc12 1857607937 FUSOCGRFRNRGRQ-VOGSPBGVSA-N 437.500 4.675 0 1 IJAF CCOc1ccc(F)cc1[C@H]1C[C@@H]1CNCCCSc1nnc(-c2ccccc2)n1C 1857618244 AARWZLCCVAYIQN-QUCCMNQESA-N 440.588 4.895 0 1 IJAF CC(C)[C@@H](C)CC(=O)[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)C=C[C@@]2(O)C[C@@H](O)CC[C@]12C 2356687743 ZRGWVHMNUYCRPZ-LTSOYYRCSA-N 446.672 4.899 0 1 IJAF C[C@@]1(C(=O)Nc2ccc3c(c2)OCO3)Cc2c(-c3cccc(C(F)(F)F)c3)ccnc2O1 61906330 GJBRKVIYYBTVRW-QFIPXVFZSA-N 442.393 4.828 0 3 IJAF CCOc1ccccc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCc1ccccc1OC 767618 QPNUWVFFGKGXEF-UKILVPOCSA-N 430.504 4.502 0 1 IJAF CCCCCCC1=NO[C@H](c2c(F)cccc2Cl)[C@H]1C(=O)NCCN(CC)CC 4310608 PUHYGPHTMRXDAL-LEWJYISDSA-N 425.976 4.951 0 1 IJAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](n5ccnc5)[C@@H](OC(C)=O)[C@@]4(C)CC[C@@H]32)C1 5543072 RHUJAWUQNIMUDL-BITUOTITSA-N 440.584 4.860 0 1 IJAF COc1ccc(-c2cc(CCCCN3CCN(c4ccccc4F)CC3)on2)cc1OC 13441322 BMHXCPOIQRDOEJ-UHFFFAOYSA-N 439.531 4.643 0 1 IJAF O=C(Nc1cc2ccccc2cc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1ccccn1 13587596 FKVRHGUQCGANOM-UHFFFAOYSA-N 428.400 4.676 0 1 IJAF O=C(c1ccc(-c2ccc3oc(CCN4CCCCCC4)cc3c2)cc1)N1CCOCC1 13589411 DCLOKKGTZFTADV-UHFFFAOYSA-N 432.564 4.991 0 1 IJAF CC(C)(C)c1ccc(-c2cc(C[C@H]3CNCC[C@H]3CC(=O)NCc3ccco3)no2)cc1 15673727 PILKTBUJHVBNNV-PMACEKPBSA-N 435.568 4.707 0 1 IJAF biogenic CC[C@H](C(=O)Nc1ccc2cnn(Cc3ccc(C(=O)O)cc3OC)c2c1)c1ccccc1 29482617 JYZBJADECVISIB-QFIPXVFZSA-N 443.503 4.924 0 1 IJAF C[C@@H]1[C@H]2Cc3cc(I)c(O)cc3[C@]1(C)CCN2Cc1ccccc1 36126839 QNODZGKKBDKGDM-YFZFPPMRSA-N 433.333 4.721 0 1 IJAF Cn1nccc1CN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CC1 40953959 MUYAUANIHANQPU-UHFFFAOYSA-N 428.584 4.583 0 1 IJAF Cc1cc(N[C@@H](CC(C)C)C(=O)NCc2cccs2)nc(NCCc2ccccc2)n1 45168565 LDUPVYUHXPABGW-NRFANRHFSA-N 437.613 4.644 0 1 IJAF CCCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N(CCCN(C)C)OCc1ccccc1 64559405 KSNWNYMPRFXGCG-JOCHJYFZSA-N 449.636 4.762 0 1 IJAF COc1ccc([C@@H]2[C@@H](c3ccc(C)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 66259172 NXRXTCCGSYQIFC-DNQXCXABSA-N 433.504 4.901 0 1 IJAF CCn1cc([C@H](NC2CCN(c3ccc(C(F)(F)F)cc3)CC2)c2cccnc2)cn1 72101655 HGJFWHJDIOBYGX-JOCHJYFZSA-N 429.490 4.665 0 1 IJAF O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1C=CCCC1 72176178 HRNWSAWUOFZVFE-NTKDMRAZSA-N 438.531 4.776 0 1 IJAF CC(C)Oc1ccc([C@H](NC2CCN(C(=O)c3ccccc3)CC2)c2cccnc2)cc1 72186139 FYRONYVIFUYEEN-SANMLTNESA-N 429.564 4.853 0 1 IJAF CCOC(=O)Nc1cc(N[C@H](C)CCCN(CC)CC)c2nc(CC)c(CC)nc2n1 82151898 PKKNQDNINSSYFZ-MRXNPFEDSA-N 430.597 4.640 0 1 IJAF CC(C)CC[C@@H](O)[C@](C)(O)[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 84336689 WLTFEENGLHNKSP-ZYHYDSQVSA-N 436.677 4.525 0 1 IJAF N[C@H]1CCC[C@@H](c2ccncc2CC(=O)c2ccc(F)c(-c3ccc(F)cc3F)n2)C1 96177723 PIIRZFXPMLVZQQ-PBHICJAKSA-N 425.454 4.971 0 1 IJAF CCc1ccc(-c2ccc(C(=O)NCC(=O)Nc3nc4ccc(OC)cc4s3)cc2)cc1 149111346 AKJJFIZOOQTCID-UHFFFAOYSA-N 445.544 4.903 0 1 IJAF C[C@@H]1CCC[C@@H](C)N1CCCCCN1C(=O)[C@H](c2cccc(C(=N)N)c2)Oc2ccccc21 169320477 OQIVOCNUKJDXKR-FHAGJXEFSA-N 448.611 4.871 0 1 IJAF O=[S@@](CCN1CCN(CCCc2ccccc2)CC1)C(c1ccccc1)c1ccccc1 224985901 OSQGMONXHXSENF-YTTGMZPUSA-N 446.660 4.775 0 1 IJAF C[C@H]1CC[C@@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 255210902 FWCXELAAYFYCSR-BFMDVUIRSA-N 432.645 4.765 0 1 IJAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4C[C@@H](O)[C@]3(C)[C@@H]1[C@H]2C 257389065 BQNMOLSYHYSCMS-ZGPYBMCESA-N 432.645 4.765 0 1 IJAF endogenous,in-man Clc1cnc(Cl)c2[nH]c(/C=C/c3cc(Br)c4c(c3)OCCO4)nc12 587000083 FLKRHUSBDGHXQM-OWOJBTEDSA-N 427.085 4.969 0 1 IJAF CS(=O)(=O)c1ccc2nc([C@@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c2c1 587159818 UZLASHCPWYTLOS-FQEVSTJZSA-N 430.888 4.927 0 1 IJAF COc1cc2c3c(c1)O[C@](/C=C/N(C)C)([C@@H](C)Oc1cccc(C(F)(F)F)c1)[C@@H](C2)C3=O 587420370 FXNOGONGVYEYIY-GVOQCNLWSA-N 447.453 4.743 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1cc(C)n(-c4ccccc4C(=O)OC(C)(C)C)n1)[C@@H](C2)C3=O 587429860 BIZORRWDDYNYFG-UUOWRZLLSA-N 446.503 4.633 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](C)(c1nnn(-c3cccc4ncccc34)c1C)CC2=O 587474499 FPXUSMCSSWJHOD-RUZDIDTESA-N 428.492 4.663 0 1 IJAF COC(=O)c1ccc2[nH]cc([C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2c1 587589727 QHMVTBVPEWIAPZ-PXDATVDWSA-N 429.428 4.537 0 1 IJAF O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1nc(C2CC2)cc(C(F)(F)F)n1 587658645 QRWYIOLOWUAQOB-UHFFFAOYSA-N 426.373 4.878 0 1 IJAF CCN(CC)c1ccc(-c2nn(-c3nccnc3C(C)C)c(=O)c3ccccc23)c(O)c1 587665144 NBRSAYIHDAYFPZ-UHFFFAOYSA-N 429.524 4.518 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(C=O)c2Br)N1 587675720 CTFQTSOWZWINPQ-XYZCENFISA-N 427.111 4.787 0 1 IJAF CCn1nc(C)c([C@]2(C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C 587703260 GIFDODQVCSWUIF-XLFHBGCDSA-N 434.275 4.762 0 1 IJAF COc1ccccc1-n1cc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cn1 587763452 JJJVNYUFXAESLT-ASSNKEHSSA-N 430.321 4.580 0 1 IJAF CCOc1ccc([C@@]2(CCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587800891 HWCLVPNJEASTML-YEJXKQKISA-N 436.321 4.630 0 1 IJAF CC(C)CS(=O)(=O)c1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587846021 CMTJHRQGGBWEBL-RNODOKPDSA-N 440.378 4.642 0 1 IJAF Cc1nn(-c2ccccc2)c(C)c1[C@]1(C)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962696014 JTODPWAULMZMTR-DENIHFKCSA-N 447.432 4.509 0 1 IJAF CC(C)=C1Oc2cc(O)ccc2[C@@]12N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963188568 VLPSCWPSVXOQIJ-UZLBHIALSA-N 439.817 4.593 0 1 IJAF Fc1cccc([C@@]2(c3ccccc3CN3CCOCC3)NCCc3cccc(Cl)c32)c1 963381227 SBCKHJCCMSNEFQ-SANMLTNESA-N 436.958 4.749 0 1 IJAF Cn1nnc(-c2ccc3nc4[nH]c(Cc5ccccc5)nc(Nc5ccccc5)c-4c3c2)n1 1857563262 UVQVQIWXEXXTGP-UHFFFAOYSA-N 432.491 4.588 0 1 IJAF CC1(C)[C@H]2c3c(cc(O)c([C@@H]4CC(=O)c5c(O)cc(O)cc5O4)c3O)O[C@@]3(C)CC[C@@H]1[C@H]23 2356404836 YBZOKCWYLDZVIE-SVZNOGMXSA-N 438.476 4.516 0 1 IJAF C[C@H](CCCC(C)(C)O)[C@@H]1CCC2=C3C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C 2356408336 CMHZEZSZYMDGID-DEHZMYGUSA-N 434.661 4.733 0 1 IJAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@](C)(CO)O2 2356517945 ZGCUVLQIWKGWDQ-VVEBOZOGSA-N 432.645 4.909 0 1 IJAF CC=C(C)C(=O)O[C@@H]1CC[C@]2(OC(=O)C(C)=CC)C(=O)c3occ(C)c3C[C@@]2(C)[C@H]1C 2356552490 RHRAPTVNWUYPNU-JKDBKWGBSA-N 428.525 4.889 0 1 IJAF CCCCN1C(=O)N(CCc2ccc(F)cc2)S(=O)(=O)c2cc(C(F)(F)F)ccc21 61944752 INUBTHOYMZKJGB-UHFFFAOYSA-N 444.450 4.818 0 3 IJAF Cc1ccc(OCc2nc3ccccc3n2[C@H](C(=O)NC(C)(C)C)c2ccncc2)cc1 199235840 ZZTZMEITNYISIK-DEOSSOPVSA-N 428.536 4.823 0 3 IJAF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@@H]1c1cn(-c2ccccc2)nc1-c1ccco1 624619 ZPAPGYULPDKHOF-VWXXCCROSA-N 433.464 4.553 0 1 IJAF C/C(=C\C(=O)O)c1cc(CC(=O)N(C)CCc2ccccc2)cc(OCc2ccccc2)c1 1533330 OZIZIDNVWOMCNY-RCCKNPSSSA-N 443.543 4.997 0 1 IJAF O=C(Nc1ccncc1)C1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 11524329 QHEDKNPREJQXOG-DEOSSOPVSA-N 432.955 4.669 0 1 IJAF COc1cccc2c(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)c(C)n(CCN3CCCC3)c12 13817391 JNOBXWYKDSWKHL-JRLVAEJTSA-N 437.628 4.999 0 1 IJAF COc1ccc(C(=O)N(C)c2cc(NC(=O)c3cccc(N(C)C)c3)ccc2C)cc1OC 28395593 IBQYRXYCFSSWTP-UHFFFAOYSA-N 447.535 4.607 0 1 IJAF COc1ccc(C2CCN(CCCCNC(=O)/C=C/c3cc(F)cc(F)c3)CC2)cc1 28957569 KYSKIVRKGWPOAN-RUDMXATFSA-N 428.523 4.763 0 1 IJAF Cc1ccc2c(O[C@H](C)CN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1 40938106 MYQPEMWGPYOTRE-LJQANCHMSA-N 445.563 4.596 0 1 IJAF CC(C)[C@@H]1N=C(C2CCCCC2)c2ccccc2N(Cc2ccc(NC(=N)N)cc2)C1=O 66079170 HNMOCLKMJHPVTD-QHCPKHFHSA-N 431.584 4.933 0 1 IJAF COc1cc(N2Cc3ccc(-c4ccccc4F)nc3C2=O)ccc1OCCN1CCCC1 95588797 XBPMWPFDHYXWCS-UHFFFAOYSA-N 447.510 4.531 0 1 IJAF O=C(Nc1ccc(C(F)(F)F)cc1)N1[C@@H]2CNC[C@H]1[C@H]2c1ccc(-c2cccnc2)cc1 100106206 WHFKCSFSPRWGHA-ZBYYUNFXSA-N 438.453 4.739 0 1 IJAF COc1cc(OC)c([C@H]2CCCC(=O)N2Cc2ccc(OC(F)(F)F)cc2)c(OC)c1 103270552 HJECQBRQQKEBMC-QGZVFWFLSA-N 439.430 4.865 0 1 IJAF Cc1cc(=O)[nH]c2cc(OCCCN3CCN(c4cccc5sccc45)CC3)ccc12 115088443 KDRNGVINVOICBB-UHFFFAOYSA-N 433.577 4.642 0 1 IJAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 118922643 PZNPHSFXILSZTM-UNARIRTPSA-N 432.645 4.765 0 1 IJAF CCOC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)N(c2ccccc2)O[C@@]12C(=O)Nc1ccccc12 169327943 SQXYKQJSCXWYIS-WRALFONMSA-N 448.906 4.860 0 1 IJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccc(C)cc2)nc1-c1ccc(Cl)c(F)c1 261101073 GHSFTHASGJZFJU-IBGZPJMESA-N 442.874 4.804 0 1 IJAF CC[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(-c2ccc3c(c2)OCO3)nc2ccc(OC)cc12 261122682 JTIOYXKZXOONCA-CUDLGAICSA-N 446.547 4.793 0 1 IJAF CN1C[C@@H]2[C@@H]3CN(C)[C@@H]4C[C@]3(C(=O)CC3CCCCC3)[C@@H]1C[C@]24C(=O)CC1CCCCC1 299846939 MLBNJHBRLRLBFS-JDAMOXFKSA-N 440.672 4.706 0 1 IJAF CCCCc1cc(=O)oc2cc(OCc3nc4cncc(Br)c4[nH]3)ccc12 586918850 RETBSBFUIYHCTO-UHFFFAOYSA-N 428.286 4.748 0 1 IJAF COc1cc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2cc1C 586962227 WAUHZRYYMFYQEF-CZAAIQMYSA-N 425.554 4.574 0 1 IJAF Brc1ccc([C@H](c2nc3cncc(Br)c3[nH]2)N2CCCC2)cc1 586986644 YTACLOPZBGGAGV-MRXNPFEDSA-N 436.151 4.668 0 1 IJAF CCOC(=O)c1cc(Br)c2[nH]c([C@@H]3C=C(c4ccc(Cl)cc4)NO3)nc2c1 587077603 XRDOEJHJIKBEJV-INIZCTEOSA-N 448.704 4.773 0 1 IJAF CC(C)CN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21 587337701 MLXAOCMVJVLOGI-BVAGGSTKSA-N 431.463 4.788 0 1 IJAF COc1cc2c3c(c1)O[C@]1([C@@H](C2)C3=O)[C@@H](c2c(C)cc(C)cc2C)C(=O)OC12CCCC2 587449413 BLZNVKOHMQLHLN-HLULCQHTSA-N 432.516 4.760 0 1 IJAF CCOC(=O)c1sc(SC)c2c1CCC[C@@]21Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587450373 JUULOBHGWXXWKH-PEBXRYMYSA-N 430.547 4.635 0 1 IJAF Nc1ccc2c(c1Br)[C@]1(CC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587544346 KHNDTJWKAVWWFN-GCJKJVERSA-N 438.277 4.540 0 1 IJAF CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C[C@]1(C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587590920 DFLOTAOJJSQLSR-KDKKVDMDSA-N 437.492 4.655 0 1 IJAF CCOC(=O)C[C@@]1(c2ccccc2OCC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587593971 GFBRKOFFAWSJFU-OZXSUGGESA-N 448.471 4.601 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12c1cc(O)ccc1Oc1cccc(O)c12 587612109 UCXWRMBPCIUCDB-ZEQKJWHPSA-N 440.407 4.815 0 1 IJAF Cc1ccc([C@@]2(CC(=O)C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)o1 587702106 DNEIEBYRMIHTCK-XLFHBGCDSA-N 434.227 4.789 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(-c3cnn(C)c3)cc3ccccn23)N1 587767348 ALZQKIQIKMUCSM-YEJXKQKISA-N 439.332 4.865 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC(=O)N(Cc3ccccc3)CC2)N1 587771637 WGELVYZDUSWBEP-QRQCRPRQSA-N 431.349 4.530 0 1 IJAF Cc1nc2ccccc2c(C(=O)O)c1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587779528 SZYYZHZMYNXNOM-XFNZEKPQSA-N 443.316 4.941 0 1 IJAF CC(C)OC(=O)COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587793498 NERGCXCFMHBOKV-YEJXKQKISA-N 436.321 4.542 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCC2OCCCO2)(c2ccccc2)N1 587835933 XWNPZVRQRUUOHS-IVZQSRNASA-N 434.349 4.909 0 1 IJAF COc1ccc(Cn2c(=O)c(C(=O)NCCc3ccccc3)cc3c(Cl)cccc32)cc1 1772643728 ZKHUCWXRESNHGY-UHFFFAOYSA-N 446.934 4.684 0 1 IJAF CCCc1nn(C)c2c(N[C@H](C)CC)nc(/C=C/c3cc(OC)c(OC)c(OC)c3)nc12 1857589733 LBRFEFDUXSMIBQ-AYJWMTRPSA-N 439.560 4.722 0 1 IJAF CN1C2=N[C@@H](c3ccc4c(c3)OCO4)CC(=O)N2/C(=C\c2ccccc2)[C@H]1c1ccccc1 205716011 HRIBPZHPTOZAPF-KKEHALGLSA-N 437.499 4.773 0 3 IJAF CC(C)(CO)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cccc2ccccc12 768926 HWTRSQCOENUCCD-FYYLOGMGSA-N 436.939 4.720 0 1 IJAF O=c1oc(CCN2CCN(c3cc(Cl)ccc3Cl)CC2)c(-c2ccc(F)cc2)o1 1841881 IANQLKMLDALMEI-UHFFFAOYSA-N 437.298 4.710 0 1 IJAF CCC(CC)C(=O)Nc1c(C(=O)N2CCN(c3ccccc3F)CC2)oc2ccccc12 8587696 PIJDWNSPXFRERR-UHFFFAOYSA-N 437.515 4.909 0 1 IJAF CC(F)(F)CCCCN1C(=O)[C@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21 12358427 UEKNGWKJBQFLMI-NRFANRHFSA-N 447.478 4.702 0 1 IJAF O=C(CCCCCN1CCN(c2noc3ccccc23)CC1)N[C@@H]1CCCc2ccccc21 13586535 ISEOJESJFBLHJX-XMMPIXPASA-N 446.595 4.704 0 1 IJAF Cc1onc(NC(=O)c2ccncc2)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 28569413 VIRUCZBSURSOOJ-UHFFFAOYSA-N 445.319 4.610 0 1 IJAF COc1ccc(OCCNC(=O)c2cnc3c(-c4ccc(C(C)C)cc4)cnn3c2C)cc1 45498673 FTSIUZDOPLPOOA-UHFFFAOYSA-N 444.535 4.646 0 1 IJAF COC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1Cc1ccc(OCc2ccccc2)cc1 73170010 XXLNXIHLKPTBFY-AREMUKBSSA-N 426.516 4.847 0 1 IJAF CCc1ccc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)cc1 84632302 QHYFORHRKYKDOW-QFIPXVFZSA-N 429.568 4.624 0 1 IJAF COc1ccc(OC)c([C@@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)Nc2cccc(C)n2)c1 104691833 YPJAPORAEZUMEA-QHCPKHFHSA-N 433.508 4.854 0 1 IJAF CCC1C[C@@H]2C(=O)[C@H](C1)[C@H](c1ccc(OC)c(OC)c1)N[C@H]2c1ccc(OC)c(OC)c1 195521148 WKYUVQWNAQPXMN-UUKDNRGBSA-N 439.552 4.728 0 1 IJAF COc1cc(N[C@H](C(=O)c2c[nH]c3ccc(CCO)cc23)c2ccccc2)cc(OC)c1 218370672 LFYQTPUWTDEVTN-VWLOTQADSA-N 430.504 4.756 0 1 IJAF Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1-n1ccn2nc(-c3cccnc3)cc12 224193528 NQXVOWCXRNLSTK-UHFFFAOYSA-N 436.519 4.814 0 1 IJAF Nc1cnc(-c2ccc(-c3ccc(C(F)(F)F)cc3Oc3ccnc(N)n3)cc2F)cn1 224808491 NAUMKFHYVXMCJC-UHFFFAOYSA-N 442.376 4.715 0 1 IJAF CCc1oc(=O)c(Cc2c(O)c(C(=O)[C@H](C)CC)c(O)c3c2OC(C)(C)C=C3)c(O)c1C 238741894 HLLQXTWVSSBMKZ-GFCCVEGCSA-N 442.508 4.631 0 1 IJAF CCS(=O)(=O)c1ccc2nc(-c3cc(Cl)cc(-c4ccc(CO)cc4)c3)[nH]c2c1 587067675 KIJHPCBRPGUYFZ-UHFFFAOYSA-N 426.925 4.836 0 1 IJAF Cc1c(-c2nc3cc(Br)c(F)c(F)c3[nH]2)nnn1Cc1ccc(Cl)cc1 587074275 RKJQYGWQGFWQDH-UHFFFAOYSA-N 438.663 4.872 0 1 IJAF FC(F)=C(C[C@@H]1CCCN1)c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 587088386 MCUPTQFITXOZIK-QMMMGPOBSA-N 426.183 4.974 0 1 IJAF CC[C@]1(c2ccc(OCC(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587344087 BUHRSBFGLIUILG-UKILVPOCSA-N 436.435 4.659 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](CCCOC(=O)c1ccc(O)cc1)(c1ccccc1)O2 587400253 MCTSYPNROGICJT-AREMUKBSSA-N 431.488 4.781 0 1 IJAF CCOC(=O)[C@H](CC)[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587593931 GCHWZVPSLHHOQR-NHZRIVAWSA-N 432.472 4.839 0 1 IJAF CCOC(=O)[C@H](Cc1ccccc1)[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594762 ITSJYFYRZNQUAZ-WSNOQYBDSA-N 432.472 4.535 0 1 IJAF CCOC(=O)[C@H](Cc1ccc(C)cc1)[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587597541 QWWAQPOXFUYGNV-OSADXMDESA-N 446.499 4.843 0 1 IJAF O=C(O)CC[C@]1(CCC(=O)c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603655 OOXCXPGOCPCPMO-BVAGGSTKSA-N 446.455 4.621 0 1 IJAF CCOc1ccc(-c2nn(C(=O)c3csc(C)c3)c(=O)c3ccccc23)cc1OCC 587670950 MVUHXCUDEUTQSK-UHFFFAOYSA-N 434.517 4.919 0 1 IJAF Cc1cc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)ncc1Br 587681480 JOGHKLGXUOMZSY-QGHHPUGFSA-N 428.143 4.852 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(c2ccc(F)cc2F)N1 587724910 MKNLNDJAJRTNDU-OVWNDWIMSA-N 428.248 4.509 0 1 IJAF COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1CN1CCCC1 587766956 PIWMOYWDGZYJOU-JLCFBVMHSA-N 433.365 4.816 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H]3CC[C@H]2CN3C(=O)OC(C)(C)C)N1 587775866 VFGNLYSGRSMNIL-IZDPWWDOSA-N 439.369 4.737 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)([C@H]2CCC[C@H]2C(=O)O)N1 587828378 SIPSHWKQUKPMLF-DJPHASSASA-N 432.333 4.867 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cnc(Nc3cccnc3)s2)N1 587853515 NSOVLMKYTCHHQG-NSPYISDASA-N 433.350 4.981 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cnn(-c2ccccc2F)c1C 587861325 RUYAHZHEKBBXEL-UHFFFAOYSA-N 444.388 4.899 0 1 IJAF CCOC(=O)[C@@]1(c2ccc(CC)cc2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962949891 DBYIAHUEUFTJNN-DEOSSOPVSA-N 447.497 4.726 0 1 IJAF O=C(C[C@]1(c2ccco2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21)C(F)(F)F 962962724 WXOFWNZHUJREFE-IBGZPJMESA-N 447.375 4.715 0 1 IJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc3c(c2)CCC3)N1C(=O)c1ccccc1 963411495 AXDHRBUVCMTXMJ-AHWVRZQESA-N 436.511 4.898 0 1 IJAF CCn1nc(C)c([C@@]2(C)c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)c1C 963855548 RYJJKICMJWCSGJ-KBMIEXCESA-N 441.572 4.728 0 1 IJAF O=C(O)CCCCN1C(=O)[C@H](Cc2ccccc2)N=C(c2ccccc2)c2ccccc21 1772582030 JFXLSQKKCOXHHA-QHCPKHFHSA-N 426.516 4.737 0 1 IJAF O=C(N[C@H](Cn1ccnc1)C(=O)c1ccccc1)c1ccc(-c2ccc(Cl)cc2)cc1 1857589895 JRSWPCJPYITSDY-HSZRJFAPSA-N 429.907 4.885 0 1 IJAF CCC=CC(=O)O[C@@H]1[C@H](OC(=O)CCCC)c2c(ccc3ccc(=O)oc23)OC1(C)C 2356427091 OCCHZOSPYLEXCT-DHIUTWEWSA-N 428.481 4.617 0 1 IJAF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356734202 XOUZTYUNBKJPDT-AYFYVUBVSA-N 436.677 4.525 0 1 IJAF O=C(NC1CCCC1)[C@H](c1ccsc1)N(Cc1ccco1)C(=O)Cc1cccs1 1333664 CDQOAKSOJDBCLO-NRFANRHFSA-N 428.579 4.774 0 3 IJAF CCOc1ccc(-c2onc(-c3ccc(F)cc3)c2C(=O)N[C@H](CO)[C@H](C)CC)cc1 773506 FSUBXDMHNCNTKS-FOIQADDNSA-N 426.488 4.683 0 1 IJAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCc2ccccc2OC)cc1 4053482 AZUZMRPKBRZMQQ-NOZRDPDXSA-N 430.504 4.502 0 1 IJAF CC(C)(C)NC(=O)c1cnn(-c2ccccc2)c1C1CCN(C(=O)OC(C)(C)C)CC1 7001436 XMUMWORCSGEXGV-UHFFFAOYSA-N 426.561 4.515 0 1 IJAF CCc1nc2c(n1Cc1ccc(OC)cc1)C(=O)N(C)CN2c1ccc(Cl)cc1Cl 13582821 KSHBMCZFJASQGT-UHFFFAOYSA-N 445.350 4.990 0 1 IJAF Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccccc1N 13679572 DKYRHGSPAUMYSV-UHFFFAOYSA-N 444.366 4.867 0 1 IJAF COc1ccc(S(=O)(=O)c2ccc(C(=O)C3CCN(C4CCCCC4)CC3)cc2)cc1 26285094 RINSDLXTLQIMOU-UHFFFAOYSA-N 441.593 4.755 0 1 IJAF COC(=O)c1cccc2nc(Cn3c(=O)n(C(C)C)c4ccccc43)n(CCC(C)C)c12 28952249 CHQXOYCYPAQMAS-UHFFFAOYSA-N 434.540 4.615 0 1 IJAF CN(C)c1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1 71318912 BUVNLSGQKJEXNM-UHFFFAOYSA-N 438.475 4.507 0 1 IJAF Fc1ccc(CNc2ncnc3c2nc(-c2ccccc2)n3CCN2CCCCC2)cc1 82185340 FRUXHTQCBLFMPS-UHFFFAOYSA-N 430.531 4.730 0 1 IJAF Cc1c(C2=NN(Cc3ccccc3)C(=O)[C@H]3CCCC[C@@H]23)c2cc(F)ccc2n1CC(=O)O 95561531 YEUCKJPQRHLXHN-UXHICEINSA-N 447.510 4.726 0 1 IJAF CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc4[nH]ncc4c3cc2OC)c1Cl 146819773 ZDADYCWPYSFPHC-UHFFFAOYSA-N 448.907 4.731 0 1 IJAF CCCCCCCCCCCCNC(=O)[C@@H](NC(=O)c1cc2ccccc2n1C)[C@@H](C)O 147080133 JEKKINRIWXVPIC-YKSBVNFPSA-N 443.632 4.695 0 1 IJAF CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4cc(Cl)ccc4Cl)ccc1c23 169308111 ZTUTWOVXSWGGSQ-UHFFFAOYSA-N 435.332 4.605 0 1 IJAF CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cccc(C(C)C)c2)c1 169707314 NXPAKXCEURZGNV-NRFANRHFSA-N 430.552 4.690 0 1 IJAF O=C(Nc1ccc(F)cc1)c1ccc(SCC(=O)c2cccc3c2OCCCO3)nc1 261095467 FHWNZSIIWCYUMJ-UHFFFAOYSA-N 438.480 4.609 0 1 IJAF C[C@H](CN(C)C)NC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 299878420 JAZRTNXMSCYGKN-YZXAJQSBSA-N 427.548 4.512 0 1 IJAF CCCn1cnc2cc(-c3nc4ccnc(Br)c4[nH]3)cc(Br)c21 587003690 LSQZARZZHWNCDT-UHFFFAOYSA-N 435.123 4.910 0 1 IJAF O=C(Cc1ccsc1)N1[C@H](c2nc3cc(Br)ncc3[nH]2)C[C@H]2CCCC[C@H]21 587026713 MHKKFIQLQUSLHN-XYPHTWIQSA-N 445.386 4.857 0 1 IJAF Fc1ccc(-c2cn3c(Cc4nc5ccc(CN6CCOCC6)cc5[nH]4)csc3n2)cc1 587166364 REFANYFFVGKDAF-UHFFFAOYSA-N 447.539 4.501 0 1 IJAF O=C(NCCc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1)OCc1ccccc1 587228075 HWGVGMNLGUUQJM-UHFFFAOYSA-N 442.235 4.813 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cnn(Cc2ccccc2)c1Cl 587550440 AXRKOJSTXCZBEL-OFNKIYASSA-N 432.863 4.993 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCN(Cc1ccccc1)CC2(F)F 587558028 URXXIJDVEKKTIO-QPPBQGQZSA-N 437.442 4.634 0 1 IJAF COc1ccc([C@]2(CC(C)(C)C(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587601107 RHTAHELKUDPTGX-LVXARBLLSA-N 448.471 4.759 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Br)cc(C(=O)O)c2)N1 587678719 LKFQIYKNUIQOSA-BCTVWOGZSA-N 443.110 4.673 0 1 IJAF CCOC(=O)C[C@]1(c2ccc(Cl)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 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CC(C)c1ccc2c(c1)[C@]1(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc31)C(=O)N2 962964021 YVNALXZYTMVBTL-QHCPKHFHSA-N 430.470 4.676 0 1 IJAF COc1cc(/C=C/c2nnc(-c3cc(-c4ccc(Cl)cc4)[nH]n3)o2)cc(OC)c1OC 1857640864 BWJBRMCMRNGSSW-RUDMXATFSA-N 438.871 4.976 0 1 IJAF Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)[C@@H](C)c1c(C)[nH]c2ccccc12 1857754370 QTMDVRDGKBGTHN-HNNXBMFYSA-N 430.508 4.564 0 1 IJAF O=C(O)C[C@@H]1CCN(Cc2ccccc2OC(F)(F)F)C[C@H]1Cc1nc2ccccc2[nH]1 2356405728 CDEXDUBYZNRWGR-DOTOQJQBSA-N 447.457 4.617 0 1 IJAF COc1ccc2[nH]c3c(c2c1)CCN(CCCC[C@]12CCCc4cccc(c41)NC2=O)C3 13473726 HIERSXGFUPMUMD-MHZLTWQESA-N 429.564 4.931 0 1 IJAF CN(CCc1ccccc1)C(=O)Cn1c(C(=O)O)cc2cc(OCc3ccccc3)ccc21 13758675 GVQCWOGMFNJXKA-UHFFFAOYSA-N 442.515 4.620 0 1 IJAF C[C@@]1(c2ccc(I)cc2)C(=O)Nc2cc(Cl)cc(Cl)c2C1=O 28978365 ICQDNANFHUWEGW-INIZCTEOSA-N 446.071 4.691 0 1 IJAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCn1ccnc1 29551711 MEDBJFRRWZWOFV-UHFFFAOYSA-N 427.867 4.840 0 1 IJAF CC(=O)OC[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]3CCC4=C(C(=O)OC4)[C@@]3(C)[C@H](O)C[C@@H]12 36418653 HBZMFBSNLZLYMN-HHZCAVKLSA-N 444.612 4.813 0 1 IJAF C[C@@H]1CN([C@@H](C)c2nc3ccccc3c(=O)n2-c2ccc(F)cc2)CC[C@@H]1C(=O)C1CC1 64373016 YVWHDKFLWYUPML-WWMYMODYSA-N 433.527 4.523 0 1 IJAF CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1C1CCOCC1 64513254 YXVYSQCRMCNWCY-UHFFFAOYSA-N 426.517 4.783 0 1 IJAF NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNC2Cc3ccccc3C2)c(Cl)c1 66251881 FVKGMUUQKBJQCS-UHFFFAOYSA-N 431.967 4.780 0 1 IJAF COc1ccc(-c2nc3c(NCc4cccc(Cl)c4)ncnc3n2C[C@@H]2CCCO2)cc1 82181071 SCVNGFTVOWPJGD-FQEVSTJZSA-N 449.942 4.946 0 1 IJAF C[C@H]1C[C@H]2C[C@@H](C1)C[C@H](N1[C@H]3CCC[C@@H]1C[C@H](n1c(=O)c(C(=O)O)nc4ccccc41)C3)C2 100617129 OWAGGONYNCKXDC-PCXLCNFCSA-N 449.595 4.868 0 1 IJAF COc1ccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc1 169704670 LKHRNKGUBSNVDM-UHFFFAOYSA-N 441.413 4.756 0 1 IJAF COc1ccc(C(=O)N2c3ccc(OCc4ccccc4)cc3[C@H](CC(=O)O)[C@H]2C)cc1 206115553 ALUZJAUMFKVGBS-VGOFRKELSA-N 431.488 4.881 0 1 IJAF Cn1cnc2ccc(-c3cccc(OC[C@H](O)CN4CCc5ccc(Cl)cc5C4)c3)cc21 219755647 NZLNYGDCYAYEIO-HSZRJFAPSA-N 447.966 4.692 0 1 IJAF Cc1cc(Br)cc2nc(-c3sccc3S(=O)(=O)Nc3cccnc3)[nH]c12 586952482 HMFHVMMQCAXJIW-UHFFFAOYSA-N 449.355 4.558 0 1 IJAF COC(=O)c1cc(Br)c2[nH]c(-c3cnc(C)c(Br)c3C)nc2c1 586979195 SLGUURJUDNPZDD-UHFFFAOYSA-N 439.107 4.553 0 1 IJAF O=C(O)CCC(=O)Cc1c(-c2ccccc2)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586990108 JENVODCOFKUARM-UHFFFAOYSA-N 437.451 4.795 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc2nc(CCCOc3ccc(Cl)cc3C)[nH]c2c1 587066128 JPIQDEXPYUBLQV-UHFFFAOYSA-N 435.977 4.567 0 1 IJAF CCS(=O)(=O)c1ccc2nc([C@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c2c1 587149439 HEOLNEOTTCPUBQ-OAQYLSRUSA-N 428.460 4.803 0 1 IJAF C[C@]1(c2ccc(N3CCCC3)nc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587330918 GGDOHSGPSKLDMM-WIOPSUGQSA-N 436.458 4.940 0 1 IJAF O=C1c2ccc(O)cc2O[C@](Cc2cc3ccccc3o2)(C(=O)O)[C@@H]1c1ccc(F)cc1 587348511 CUMKDVSYHWLKLF-RDGATRHJSA-N 432.403 4.703 0 1 IJAF O=C1c2ccccc2[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccncc21 587349086 TWWCMGLTXKWNEW-RPLLCQBOSA-N 437.426 4.773 0 1 IJAF CCn1ncc(-c2nn(-c3ccccc3)cc2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1C 587392671 VFJOGUNMXGCPJP-HSZRJFAPSA-N 427.508 4.661 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1ccc(OC(=O)c4ccc(F)cc4)c(OC)c1)[C@@H](C2)C3=O 587429078 SBEAHESSIASMGA-MHECFPHRSA-N 434.419 4.551 0 1 IJAF COc1cc2c3c(c1)O[C@@](C)([C@@H](C)Oc1ccc4c5c(c(=O)oc4c1C)CCC5)[C@@H](C2)C3=O 587450862 GTXKZTPUZFZRDC-FZLTXVTMSA-N 446.499 4.572 0 1 IJAF COc1ccc([C@@]2(CCn3ccnc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587577139 MMKYTWNFHIOURE-JYFHCDHNSA-N 442.471 4.545 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(NC(=O)NC3CC3)cc2)N1 587744630 RZRYYDSAQJWFPV-XUSGNXJCSA-N 432.337 4.670 0 1 IJAF COC(=O)c1ccccc1-n1cccc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587754992 NMTGVJBZOWYWRW-ZSEKCTLFSA-N 443.316 4.789 0 1 IJAF COc1cccc(OCc2ccc(-c3nc4cc(N5CCN(C)CC5)ccc4[nH]3)cc2)c1 587782030 OYKKCSMBHSWCEF-UHFFFAOYSA-N 428.536 4.569 0 1 IJAF Cc1cc([C@@]2(CCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc(C)c1O 587823934 XLQGDBOMYVCATB-LRTDBIEQSA-N 436.321 4.553 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCC(C(=O)O)(c3ccccc3)CC2)N1 587825707 ICOUWTUEHAUQSC-XWIYTBAMSA-N 432.333 4.914 0 1 IJAF COC(=O)CCC[C@@]1(c2cccs2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587848913 PUHJLUOXAGFXLB-HXPMCKFVSA-N 426.351 4.771 0 1 IJAF COC(=O)c1ccc(Oc2ccc3nc([C@H](C)[C@H](O)c4ccc(OC)cc4)[nH]c3c2)cc1 587937629 QHTKHUFRUPVLMW-CMJOXMDJSA-N 432.476 4.988 0 1 IJAF O=C(N[C@H]1CCN[C@H](Cc2ccc(Cl)cc2)C1)c1c[nH]c2ccc(Br)cc12 621485694 GGXKHDYKPGTZBA-DLBZAZTESA-N 446.776 4.677 0 1 IJAF COc1ccc(Cl)c2c1CCN[C@@]2(CC(=O)c1ccc(Br)cc1)C(F)F 963258137 NWWMWKRWZNLIBG-LJQANCHMSA-N 444.703 4.990 0 1 IJAF C[C@H]1CN(C[C@@H](O)COc2cccc(-c3ccc4ncn(C)c4c3)c2)Cc2ccccc21 1772582892 XKDDGKUZFMGZBV-WMZHIEFXSA-N 427.548 4.599 0 1 IJAF Cc1cc(-c2nc3cnc(C4CCOCC4)cc3n2[C@@H](C)c2ccccc2)cn(C)c1=O 1772611336 RKGGHMORFFBIPR-SFHVURJKSA-N 428.536 4.609 0 1 IJAF Cn1c(=NCc2ccccc2F)[nH]c2cnc(Nc3cccc(OC(F)(F)F)c3)cc21 1857582588 YAWMFELTYWKVSB-UHFFFAOYSA-N 431.393 4.784 0 1 IJAF CCOC(=O)C1=C2CCCN2C(c2nccs2)=N[C@@H]1c1cc(Cl)sc1Cl 1857748713 ZONDRJSKUYBDLK-CYBMUJFWSA-N 428.366 4.926 0 1 IJAF CC(C)[C@H](C)CC[C@H](C)[C@@H]1C[C@H](O)[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 2356406319 SXIGWUNOQFOPHO-AAAIJYTBSA-N 448.688 4.691 0 1 IJAF CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356533772 SGIUWJFIDDJBAS-HAZLNKNWSA-N 436.677 4.525 0 1 IJAF CCCCNc1cccc2c1S(=O)(=O)N(CCCC)C[C@H](COCc1ccccc1)O2 61931248 HBRHGTLOHYIJJE-OAQYLSRUSA-N 446.613 4.667 0 3 IJAF CC(C)CN1C(=O)C[C@]2(C(=O)N(C)c3ccc(NC(=O)C(C)(C)C)cc32)[C@@H]1c1ccccc1 203470175 OGOGTTITSYCUHQ-WNCULLNHSA-N 447.579 4.515 0 3 IJAF Fc1ccccc1-c1nc2ccn(Cc3ccc(I)cc3)cc-2n1 3937421 VCMFXCQTFOCKOE-UHFFFAOYSA-N 429.236 4.842 0 1 IJAF COc1ccc2nccc([C@H]3CN(C4CCN(CCCc5ccccc5)CC4)C(=O)O3)c2c1 3948853 IIODDFVDNAPMCZ-AREMUKBSSA-N 445.563 4.834 0 1 IJAF CCN(CC)CCNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4049114 KAZHCDVLIBSWTG-BDYUSTAISA-N 441.575 4.903 0 1 IJAF Cc1c(CC(=O)N[C@H](CC(C)C)C(=O)O)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 15955450 RYZNIORVTZZAJB-LJQANCHMSA-N 441.524 4.612 0 1 IJAF biogenic CCN(CC)CC(=O)O[C@@H]1CC2(N(C)C)C[C@H](c3ccccc3)C1[C@H](c1ccccc1)C2 28863244 UEUBYTWMTBOKMC-RPKGPSMCSA-N 434.624 4.922 0 1 IJAF CC(C)(C)SCCNC(=S)c1cccc(C(=S)NCCSC(C)(C)C)n1 29128655 JFUQLHSMAKQEMR-UHFFFAOYSA-N 429.746 4.675 0 1 IJAF CCOC(=O)C1=C(C)N=C(/C=C(\O)c2ccccc2)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1 29399049 HXMJTVQZGPBHNS-WQQJUGLWSA-N 433.504 4.840 0 1 IJAF CCC[C@@H]1N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C(=O)c2ccccc2N1C 36222152 GTNGNNPKRUCYMV-DEOSSOPVSA-N 438.535 4.752 0 1 IJAF CC(C)Oc1ccc([C@H](c2cccnc2)N2CCC(NC(=O)OC(C)(C)C)CC2)cc1 72185057 BUAXOCYGADUUTM-HSZRJFAPSA-N 425.573 4.947 0 1 IJAF OC[C@H]1[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@H]2CN(CCC(F)(F)F)CCCCN21 95873881 UJWYROFULXWHSG-VJBWXMMDSA-N 436.493 4.670 0 1 IJAF O=C(CSc1ccc(NC(=O)C(Cl)(Cl)Cl)cc1)Nc1ccc(Cl)cn1 96908532 BOWBRYGCCPJXFF-UHFFFAOYSA-N 439.151 4.775 0 1 IJAF O=C(Nc1cc[nH]c(=O)c1)c1cc(OC(F)(F)F)ccc1Oc1c(F)cccc1F 143204088 IZWSTOWJMYCSFT-UHFFFAOYSA-N 426.297 4.596 0 1 IJAF CC(C)(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c2cncnc21 169708051 DWHAOUYNAKKOJI-UHFFFAOYSA-N 447.926 4.647 0 1 IJAF COC(=O)COc1ccc2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)n2c1 224719293 LCEROUCIPDMXRO-UHFFFAOYSA-N 427.504 4.558 0 1 IJAF Cc1c(Br)cnc2[nH]c(Cn3c(-c4cscn4)nc4ccccc43)nc12 587029192 KQJLEGJEMRGPID-UHFFFAOYSA-N 425.315 4.550 0 1 IJAF CCOC(=O)c1ccc2nc([C@@H](C)S/C=C3\NC(=O)c4c(sc(C)c4C)N3)[nH]c2c1 587030728 HPXMZSNOKLUTCW-GFQQVXNGSA-N 442.566 4.867 0 1 IJAF Cc1ccc2c3c(cc(C[C@H]4COCCN4C(=O)OC(C)(C)C)nc13)-c1ccccc1C2=O 587097133 LOLKNKSGCQBJCU-SFHVURJKSA-N 444.531 4.933 0 1 IJAF CCOC(=O)c1cc(Br)c2[nH]c(CCCNc3cc(C)ccc3OC)nc2c1 587228259 LMTBINDMRYUDIS-UHFFFAOYSA-N 446.345 4.864 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2C(=O)c2c(Br)cccc21 587372762 RDYBWDJBBIJPFD-HSZRJFAPSA-N 434.289 4.793 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)N(c1ccccc1)c1ccccc12 587586631 JAMBMCITTKMAOX-WNCULLNHSA-N 435.435 4.928 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2cc(F)cc(F)c2)(c2cccnc2N)N1 587736181 ZEXUQVLUBCVJLM-WSVYEEACSA-N 448.286 4.670 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](C2CCN(C(=O)OC(C)(C)C)CC2)N1 587768872 MZALCAGTNCROKR-SGTLLEGYSA-N 427.358 4.811 0 1 IJAF CCOC(=O)Nc1snc(C)c1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587854032 BBLCXIXKMALEAJ-NIVTXAMTSA-N 442.354 4.719 0 1 IJAF COc1ccc2c(c1OC)[C@@](C1=C(c3ccccc3)NCC1)(C(F)(F)F)N(C)[C@H](C)C2 962627245 LBZKCCVRHJDSQU-CMJOXMDJSA-N 432.486 4.742 0 1 IJAF O=C([C@H]1Cc2ccccc2[C@@H](c2c(-c3ccc(F)cc3)nc3sccn23)N1)C(F)(F)F 962730501 NVTPJUFCTJEZRJ-AEFFLSMTSA-N 445.441 4.937 0 1 IJAF CCOP(=O)(OCC)[C@@H](Nn1c(C)nc2sc(CC)cc2c1=O)c1ccccc1 1857616657 CJHKRLOFECNHLP-GOSISDBHSA-N 435.486 4.837 0 1 IJAF Cc1occc1C(=O)N=c1[nH]n(Cc2ccc(C(F)(F)F)cc2)c2cncc(Cl)c12 1857618537 VLGPXFUZIBSEIC-UHFFFAOYSA-N 434.805 4.727 0 1 IJAF COc1ccc(-n2nc(-c3ccccc3)cc2-c2c(O)cc(OC)c(OC)c2OC)cc1 1857756206 UDCRBWLJKVGARY-UHFFFAOYSA-N 432.476 4.946 0 1 IJAF CC(=O)O[C@@H]1CC[C@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)C=Cc4ccccc4)[C@]12C)C(C)(C)O3 2356603262 DQWLBHRONRCNFM-VQJYQLAGSA-N 426.553 4.937 0 1 IJAF COc1ccc(OCCN2CCC(C(=O)N[C@@H](C)c3cccc4ccccc34)CC2)cc1 61926324 WREPSSORDYVARY-FQEVSTJZSA-N 432.564 4.817 0 3 IJAF O=C(NCc1cccc(OC(F)(F)F)c1)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccoc1 767506 XOJAZGOOGCHKQZ-ICSRJNTNSA-N 430.382 4.586 0 1 IJAF COc1ccc([C@H]2[C@@H](C(=O)c3ccccc3)C(=O)C(=O)N2c2cccc(Cl)c2)c(OC)c1 2313891 OFAGHXOAIOEOCU-VXKWHMMOSA-N 449.890 4.513 0 1 IJAF O=C(O)Cc1ccccc1OCC[C@@H]1Oc2ccccc2N(CCCC2CCCC2)C1=O 12358376 ULWGGAREJTVAJM-DEOSSOPVSA-N 437.536 4.847 0 1 IJAF CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](COc3ccc4ccc(=O)oc4c3)[C@](C)(O)CC[C@H]2C1(C)C 13152524 RIPKCRCUFJSKKD-ZAGHDMTESA-N 442.552 4.707 0 1 IJAF O=C(O)[C@@H]1CCCN(CCOC2c3ccc(Cl)cc3CCc3cc(Cl)ccc32)C1 13729456 SNVGIEQIPXQZNO-QGZVFWFLSA-N 434.363 4.995 0 1 IJAF Nc1ncnc2nc(-c3ccc(N4CCCC4)nc3)cc(-c3cccc(Br)c3)c12 26174957 UFGPDCMTYBWKFF-UHFFFAOYSA-N 447.340 4.699 0 1 IJAF CCCO[C@H]1CCCN(C(=O)Cc2csc3ccc(Cl)cc23)[C@H]1CN1CCCC1 29042992 XUPNTLROUUVTNL-SFTDATJTSA-N 435.033 4.979 0 1 IJAF CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)CO[C@@H](c1cccc(C(=O)O)c1)C1CC1 66099014 QUNYTVFURZZBAR-CLJLJLNGSA-N 447.575 4.978 0 1 IJAF CCOc1cccc2sc(-n3c(CC)nc4ccc(Br)cc4c3=O)nc12 84652354 QSVRXJJXIKARMV-UHFFFAOYSA-N 430.327 4.719 0 1 IJAF CCC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)c1 89464838 IDWIQPNYEMMAIA-UHFFFAOYSA-N 438.491 4.883 0 1 IJAF O=c1cc2n(-c3ccccc3)nc(-c3ccccc3)nc-2cc1N1CCc2ccccc2C1 95571845 QZFVTNCBYLFTJX-UHFFFAOYSA-N 430.511 4.962 0 1 IJAF CCc1nc2cc(N3C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]3c3ccccc3OC(C)C)ccc2o1 169696280 CCNQHDIWJQDMEY-DHIUTWEWSA-N 448.519 4.676 0 1 IJAF CCCCc1cc(=O)oc2cc(OCc3nc4c(F)cnc(Br)c4[nH]3)ccc12 586919250 XYQCCYDJLBKLSV-UHFFFAOYSA-N 446.276 4.888 0 1 IJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cnc4ccccc4c3[nH]2)C[C@H]2CCCC[C@H]21 586962139 UXJOBIOEJDRYOQ-HVETUWLQSA-N 432.549 4.806 0 1 IJAF CCc1ccc(-c2nc3ccc(S(=O)(=O)N(CC)CC)cc3[nH]2)cc1Br 586976116 CWIIBOJSNQESJB-UHFFFAOYSA-N 436.375 4.585 0 1 IJAF O=C(O)c1cc(Br)cc2nc(-c3cc4ccc(Br)cn4c3)[nH]c12 587006502 OSOVSSKORIWIHS-UHFFFAOYSA-N 435.075 4.706 0 1 IJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc([C@@H](O)c3ccccc3Cl)[nH]c2c1 587058457 GPPJBXJFUZYDGC-IBGZPJMESA-N 448.331 4.752 0 1 IJAF Fc1cc2c(c(Cc3nc4cc(Br)cc(OC(F)(F)F)c4[nH]3)c1)OCOC2 587171334 MRPIOJQXBGNJBG-UHFFFAOYSA-N 447.182 4.820 0 1 IJAF CN(CCc1nc2ccc(C(=O)O)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587194169 NNGJWVLWKGIEDT-UHFFFAOYSA-N 441.487 4.685 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(CCCc3nn(-c4ccccc4)nc32)[C@H]1c1ccc(F)cc1 587342624 OOLVMAPYHKJZEF-JYFHCDHNSA-N 441.462 4.703 0 1 IJAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(OC)c1OC(F)F 587554315 HVAXXLKVPSXQIO-WIYYLYMNSA-N 444.386 4.714 0 1 IJAF CCOC(=O)[C@]1(c2ccc(F)c(Cl)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587559081 VTWCJKRVINGSKN-AUSIDOKSSA-N 442.826 4.605 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(OCCCn2ccnc2)c1 587579252 UBHIECRJYCWMHI-JYFHCDHNSA-N 442.471 4.761 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(Br)ncc2F)N1 587733979 PYDVDAZNCUYZAB-PWJLMRLQSA-N 432.106 4.683 0 1 IJAF CC(C)NC(=O)Nc1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587755356 NUMSVNLDZPRSNY-LRTDBIEQSA-N 434.353 4.916 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC3(CCN(C)CC3)Oc3ccccc32)N1 587764370 FACAOGDOKTVVBY-CMJOXMDJSA-N 445.376 4.613 0 1 IJAF COc1cccc([C@]2(c3cccnc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587774954 OPWXOUPZEXWNJP-JLCFBVMHSA-N 427.317 4.818 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2c[nH]c(C(=O)O)c2)(C2CCCCC2)N1 587794025 SKLOYWCITNEOIG-GTJPDFRWSA-N 435.337 4.973 0 1 IJAF CCOC(=O)Cc1cccc(CC[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587798199 OHYCUVXFROEMMY-LIRRHRJNSA-N 434.349 4.902 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@@H]1CC12CCN(C(=O)OC(C)(C)C)CC2 587871724 BUEVVOCBCMGACE-SFHVURJKSA-N 443.519 4.765 0 1 IJAF COc1cc(OCc2ccc(F)cc2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1 653676832 QEMKRWIEVOKBTR-UHFFFAOYSA-N 425.441 4.939 0 1 IJAF CC(C)(C)OC(=O)N1[C@@H](c2cc(-c3cccnc3)cs2)c2scnc2C[C@@H]1C(=O)O 963131637 AJXQRRZWJBUEDK-WBVHZDCISA-N 443.550 4.602 0 1 IJAF Cc1cccc2c1[C@@H](c1cnc3ncccc3c1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963841396 NFEXWERSANYTGT-DENIHFKCSA-N 433.508 4.664 0 1 IJAF FC(F)(F)c1ccc(CNC[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)cc1 1772629338 YURQDIZYRJQUTR-KOMQPUFPSA-N 428.462 4.688 0 1 IJAF CC1=C[C@H](CN2CCN(C)CC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 2356300730 NRCVPVPPCNGSBM-TUNNFDKTSA-N 426.580 4.520 0 1 IJAF COc1cc2ccc(=O)oc2cc1OC(=C[C@@H](C)CC(C)=CCO)CCC=C(C)CO 2356501596 GVAPRTKZSHCWQJ-IBGZPJMESA-N 428.525 4.748 0 1 IJAF COc1ccc([C@H]2C=CCN(C(=O)c3ccccc3)CC(=O)N2Cc2cccc(F)c2)cc1 34960804 BVXNMGHOAICPGL-RUZDIDTESA-N 444.506 4.616 0 3 IJAF COc1ccccc1[C@](O)(c1ccccc1)[C@@](O)(c1ccccc1)c1ccccc1OC 1626227 CHYBDRLMZGZGPI-VSGBNLITSA-N 426.512 4.876 0 1 IJAF COc1ccccc1CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccsc1 4081605 RJRKSCDYKQFUPN-PZJWPPBQSA-N 426.925 4.818 0 1 IJAF CCOc1ccc(C2=NN(c3ccc(C(=O)O)cc3)C(=O)[C@H]3CC=CC[C@@H]23)cc1OCC 13474155 OZUNUTXZGBJXGF-UXHICEINSA-N 434.492 4.516 0 1 IJAF C[C@H](Nc1cc(NCCO)c([N+](=O)[O-])c(Nc2cc(C3CC3)[nH]n2)c1)c1ccc(F)cc1 13984971 HDUKSKOVAZCBDO-ZDUSSCGKSA-N 440.479 4.655 0 1 IJAF COC(=O)c1c(C)c(C)c(OC(=O)c2c(C)c(Cl)c(O)c(C)c2OC)c(C)c1OC 15203274 LQRMPHNVQCSBFU-UHFFFAOYSA-N 436.888 4.611 0 1 IJAF biogenic Cc1c(C(=O)NCCN(C)C)oc2ccc3c(c12)C(=O)C[C@](C)(c1ccc(Cl)cc1)O3 20417976 NJOGOGHMZFQMIS-XMMPIXPASA-N 440.927 4.567 0 1 IJAF COC(=O)[C@H]1CCC[C@H](NCc2cc(/C=C/c3cn(C)c4ccc(Cl)cc34)[nH]n2)C1 26720386 SITXHAVZQRLLMP-UCSQHBGMSA-N 426.948 4.547 0 1 IJAF COc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccc(Cl)cc2)CCC[C@@H]1CN(C)C 28092255 XVIUTJCCMYWUHN-OAHLLOKOSA-N 432.973 4.522 0 1 IJAF N[C@H]1CN(c2cc(-c3cccc(C(F)(F)F)c3)ncn2)C[C@@H]1c1cc(F)c(F)cc1F 28823842 FPTQROWVJQTCIK-KDOFPFPSSA-N 438.375 4.511 0 1 IJAF Cc1cc(O)c(C2=NCCS[C@H](c3ccc(OC(=O)c4ccccc4)cc3)C2)c(=O)o1 28899019 DPPNNPGCJWNTPL-NRFANRHFSA-N 435.501 4.540 0 1 IJAF CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)c1c[nH]c2cc(O)ccc12 29134192 SSYCPUQQYDBIFF-YJIIWGRFSA-N 449.595 4.633 0 1 IJAF COc1ccc(-c2cccc(NC(=O)c3ccc(Cl)cc3)c2)cc1CN1CCNCC1 45301422 BYNUERRBCFEXTR-UHFFFAOYSA-N 435.955 4.673 0 1 IJAF CC[C@@H](Nc1ncnc2[nH]cnc12)c1cc2cccc(C)c2c(=O)n1-c1ccc(F)cc1 88345822 OSPMBYVOTOOSBW-GOSISDBHSA-N 428.471 4.668 0 1 IJAF OC[C@H]1[C@@H](c2ccc(/C=C/c3ccccc3)cc2)[C@H]2CN(Cc3cccnc3)CCCCN21 95877027 ORVIWTYNJHNTDZ-CIQFPYSWSA-N 439.603 4.677 0 1 IJAF CCC12C[C@@H]3C[C@@H](C1)CC(C(=O)N1CCC(F)(CNCc4ccc(C)cn4)CC1)(C3)C2 102405220 ZENQBPNIDOLSEI-SKGAXEKPSA-N 427.608 4.807 0 1 IJAF CCc1nc(COc2cc(OC)cc3oc(-c4cn5nc(OC)sc5n4)cc23)cs1 143144778 MJFCEHWKFQBBPB-UHFFFAOYSA-N 442.522 4.819 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@](C)(CO)O2 255286946 ZGCUVLQIWKGWDQ-QAWGLYISSA-N 432.645 4.909 0 1 IJAF COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)c2nc3cc(F)ccc3[nH]2)cc1OC 299820944 DCXCEUKPSICRBJ-AFMDSPMNSA-N 446.478 4.939 0 1 IJAF CC(C)CCOc1ccc(Br)cc1-c1nc2cc3c(cc2[nH]1)OCC(=O)N3 586981699 LZKLXTPMZITIDJ-UHFFFAOYSA-N 430.302 4.748 0 1 IJAF N[C@@H](Cc1ccccc1Cl)c1nc2c(Br)ccc(Br)c2[nH]1 587058163 FGNONURJLXTXBJ-LBPRGKRZSA-N 429.543 4.984 0 1 IJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H]3C[C@@H]3c3cccc(F)c3)[nH]c2c1 587162602 JTAJNRPEUOAZTA-MSOLQXFVSA-N 437.496 4.783 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(CCCn3c(O)nc4cccc2c43)[C@H]1c1ccc(F)cc1 587344079 FNOUGWIBLXCRTD-SQJMNOBHSA-N 430.435 4.635 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(Cl)c(I)nc1Cl)O2 587387626 VMIVLYVOKLRXRB-GFCCVEGCSA-N 449.075 4.590 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(OCCCOc3ccc(C=O)cc3)cc1)O2 587400921 SLJLJGYPQMTUNY-VWLOTQADSA-N 431.488 4.944 0 1 IJAF COC(=O)C[C@@]1(c2ccccc2Br)CC(=O)c2ccc3c(c2O1)CCCC3 587507022 ZWNCUSLTNORRLR-JOCHJYFZSA-N 429.310 4.752 0 1 IJAF CC1CCN(C(=O)COc2ccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2)CC1 587514238 MQZAZUJUNVVXRD-RUZDIDTESA-N 433.548 4.909 0 1 IJAF COc1ccc([C@]2(CCn3ccnc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587577141 MMKYTWNFHIOURE-OZXSUGGESA-N 442.471 4.545 0 1 IJAF CCOC(=O)[C@@]1(c2ccc3ccccc3c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587596808 PFATZPNFHMKLPH-HOFKKMOUSA-N 440.451 4.966 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1csc(-c2ccc3c(c2)OCO3)n1 587614422 SICRMXAVTVHALF-REWPJTCUSA-N 445.452 4.947 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CCC1OCCCO1)c1ccccc1 587617716 QRBJTAHMZQXYSF-ZEQKJWHPSA-N 432.472 4.793 0 1 IJAF Cc1ccc(NC(=O)CCC(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c(C)c1 587658182 JKQXPECIRSMIQV-UHFFFAOYSA-N 443.478 4.879 0 1 IJAF Cc1cc(Br)cnc1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587682360 LLPDPIPGGFGNPI-BMLIUANNSA-N 428.143 4.852 0 1 IJAF COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1cc(C)cn1 587761479 USUFXTIBCAJYOY-FPTDNZKUSA-N 444.348 4.774 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H]3CC[C@H]2CN3C(=O)OC(C)(C)C)N1 587772366 VFGNLYSGRSMNIL-XNOULFJNSA-N 439.369 4.737 0 1 IJAF Cc1ccc([C@]2(c3c[nH]c(C(=O)O)c3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587791288 LFIHYHAHTXZHPW-MCMMXHMISA-N 443.316 4.749 0 1 IJAF CCOC(=O)C(=O)NCC/C(=C(\c1ccccc1)c1ccc(OC)cc1)c1ccccc1 653737712 GGIFGQOCHLPISL-IZHYLOQSSA-N 429.516 4.724 0 1 IJAF COc1ccc(C2=Cc3ccc(F)cc3[C@@H](CC(=O)[C@H](C)O)N2c2ccc(O)cc2)cc1 653801330 RMLMMYPGINWMAD-IVCQMTBJSA-N 433.479 4.939 0 1 IJAF CCOC(=O)[C@@H](CC)Cc1ccc(C(=O)NCc2ccc(OC)cc2C(F)(F)F)cc1 653805759 HJNVLJZKIQOOIS-INIZCTEOSA-N 437.458 4.776 0 1 IJAF COCCCN1CCc2ccc(OC)cc2[C@]1(CC(=O)C(F)(F)F)c1ccc(C)s1 961327914 VSGUUAYMCINZAV-OAQYLSRUSA-N 441.515 4.725 0 1 IJAF COc1ccc2c(c1OC)[C@](C)(c1sc3snc(SC)c3c1N)N(C)[C@@H](C)C2 962620450 HXPFRZKMCWOVKN-WVDJIFEKSA-N 435.640 4.819 0 1 IJAF O=S(=O)(NCc1ccc(-c2ccc(F)nc2F)cc1)c1cc2cc(Cl)ccc2[nH]1 1857550820 DVRQCCQUAREQRP-UHFFFAOYSA-N 433.867 4.640 0 1 IJAF CCOc1cccc(-c2onc(-c3ccc(F)cc3)c2C(=O)N[C@@H](CO)[C@@H](C)CC)c1 773606 WQCWFLOCJWLLAQ-YWZLYKJASA-N 426.488 4.683 0 1 IJAF O=C1CN(C(=O)c2cc3ccccc3oc2=O)[C@H](c2ccccc2)c2cc(Cl)ccc2N1 2456622 DSQLEWXWVDVADH-HSZRJFAPSA-N 444.874 4.630 0 1 IJAF COC(=O)[C@@H]1CCC[C@@H](NCc2cc(/C=C/c3cn(C)c4ccc(Cl)cc34)[nH]n2)C1 3820765 SITXHAVZQRLLMP-VYMYXMEBSA-N 426.948 4.547 0 1 IJAF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)N(C)C 4294960 IZUQSLVMCWDUJT-RBUKOAKNSA-N 441.366 4.568 0 1 IJAF COC(=O)[C@@H]1CCCN(Cc2n[nH]c3cccc(OCc4ccc(C(C)(C)C)cc4)c23)C1 26724229 NESVCOHSALEVGL-LJQANCHMSA-N 435.568 4.824 0 1 IJAF CCN(CC)c1ccc(NC(=O)[C@@]2(C(=O)NCCC(C)C)CCc3ccccc3C2)cc1 28350787 DXWIFVKXTXDEED-MHZLTWQESA-N 435.612 4.809 0 1 IJAF C[C@@](O)(COC(=O)c1ccccc1C(F)(F)F)c1cc2cc(N)c(C(F)(F)F)cc2[nH]1 34801536 HKGQAXPIWKLDGY-GOSISDBHSA-N 446.347 4.852 0 1 IJAF C[C@H](Oc1cc(-c2cnn([C@H]3CCNC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl 35997992 FOYJLDDDNZOYPZ-FZMZJTMJSA-N 436.318 4.648 0 1 IJAF COC(=O)[C@@]1(c2ccccc2)CCCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 38149616 AVLKVXRYNFBRCI-SFHVURJKSA-N 447.375 4.668 0 1 IJAF CCOC(=O)c1c2c(n(C3CCCCC3)c1CN(C)C)CC(Br)=C(OC)C2 72134200 HQIJXIRVPLRGOX-UHFFFAOYSA-N 439.394 4.583 0 1 IJAF CCCC[C@@H](CC)CNC(=O)[C@@H]1C[C@@H](O)CN1c1nc(-c2ccc(Cl)s2)cs1 82195868 PFCGFIUYWWDGCE-FMKPAKJESA-N 442.050 4.797 0 1 IJAF Clc1ccc(-n2c(-c3ccccc3Cl)nc3c(N[C@H]4CCCNC4)ncnc32)cc1 95572688 SWVBLRIGEBKRCW-HNNXBMFYSA-N 439.350 4.953 0 1 IJAF COc1ccc(/C=C/C(=O)NCCCCNc2ccnc3cc(Cl)ccc23)cc1OC 95598086 DBHYMUPALBAOKW-UXBLZVDNSA-N 439.943 4.927 0 1 IJAF CCCCN(CCCC)C(=O)C(=O)[C@H](C(=O)c1ccc(OC)cc1)c1ccc(OC)cc1 102941825 QUJMVNFXWDMEIP-QHCPKHFHSA-N 439.552 4.668 0 1 IJAF CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(OC(F)F)cc1 139043137 DOYLGUURPKCLDW-LJQANCHMSA-N 443.450 4.579 0 1 IJAF Cc1cc(N2C(=O)C(=O)[C@H](C(=O)c3cc4ccccc4o3)[C@@H]2c2ccc(Cl)cc2)no1 169690251 VIAWGGJQNLLBOF-PMACEKPBSA-N 434.835 4.539 0 1 IJAF Cc1ccc(C)c(N2C(=O)Cc3c(n(C)c4ccccc34)[C@@H]2C(=O)NC2CCCCC2)c1 299832769 VUHQUEHJQHKKBC-AREMUKBSSA-N 429.564 4.874 0 1 IJAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(C(=O)c4ccccc4)ccc3[nH]2)cc1 586937950 HQGPMCMYZGIECY-INIZCTEOSA-N 433.533 4.538 0 1 IJAF CC1(C)COC2(C[C@@H]3Cc4nc5ccc(O)c6c5c(c4[C@H]3C2)-c2ccccc2C6=O)OC1 586991862 QNKKXELZWGLFNY-YOEHRIQHSA-N 427.500 4.971 0 1 IJAF FC(F)(F)Oc1cc(Br)c2[nH]c(CCn3ccc(C(F)(F)F)n3)nc2c1 587119459 XYLKXFZIDLMPEL-UHFFFAOYSA-N 443.145 4.682 0 1 IJAF C[C@H](NC(=O)C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)c1ccccc1 587336192 MHUULFSEJKDFBA-YIOXSFGVSA-N 433.479 4.916 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1cc(Br)c(OC(F)F)c(OC)c1)[C@@H](C2)C3=O 587421535 LPDZZBUPNJWLCT-APPDUMDISA-N 441.224 4.556 0 1 IJAF CCOC(=O)C[C@@]1(c2ccc(F)c(C)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587556803 KISVTOPGFANYBN-DHLKQENFSA-N 436.435 4.650 0 1 IJAF C[C@H](Oc1ccc2ccc(=O)oc2c1)[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610239 PNPPPICKGDOTCI-UVJUKZLASA-N 444.439 4.686 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12c1cc(O)ccc1Oc1cccc(O)c12 587612104 UCXWRMBPCIUCDB-JYFHCDHNSA-N 440.407 4.815 0 1 IJAF CCN(CC)Cc1ccc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1 587655618 BJNYISOMOBGTTO-UHFFFAOYSA-N 447.485 4.872 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCNc3ccc(Br)cc32)N1 587681623 KAXHIOQZJMHPOV-YPMLDQLKSA-N 440.154 4.944 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2ccc(O)cc2)(C(F)(F)F)N1 587706765 RCWBBOZODJKEKC-MGNBDDOMSA-N 446.238 4.859 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2F)(C2CCN(C)CC2)N1 587725570 FAQINJOBSBOCTJ-FPTDNZKUSA-N 435.356 4.847 0 1 IJAF COc1ccc2cc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(OC)nc2c1 587778347 MFYIYGHZLVRXNP-GIPWTMENSA-N 431.305 4.777 0 1 IJAF COCCOCCCc1cccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587794222 OVBIKMXFQOEUAO-IVZQSRNASA-N 436.365 4.807 0 1 IJAF COc1ccc([C@@]2(CC(=O)C(F)F)c3ccsc3CCN2Cc2cccnc2)cc1 962996285 ONZHFKUQJZLJTP-QHCPKHFHSA-N 428.504 4.678 0 1 IJAF CC(C)[C@@H](CO)NC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772607228 WHONAEGLFKBHPY-CVJKAFSHSA-N 441.535 4.619 0 1 IJAF Cc1ccccc1C[C@@H]1C(=O)Nc2cc(Cl)ccc2C(=O)N1Cc1ccc(C(=O)O)cc1 1857754283 RNTPTFDDKJNSNG-JOCHJYFZSA-N 448.906 4.552 0 1 IJAF C[C@@H]1CN=C(C(=O)[C@H](C)[C@@H]2[C@H](O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C1 2356385455 OENGBQNNEVGXFX-RHOQVAIUSA-N 427.629 4.583 0 1 IJAF CCC=CC(=O)O[C@H]1[C@@H](OC(=O)CCCC)c2c(ccc3ccc(=O)oc23)OC1(C)C 2356427092 OCCHZOSPYLEXCT-GOTSBHOMSA-N 428.481 4.617 0 1 IJAF C[C@H](CO)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356452422 PFYSRSDOSXYIFG-HOLWEHHSSA-N 436.677 4.527 0 1 IJAF COc1ccc(C(=O)[C@@H]2C(=O)O[C@](C)(CCC=C(C)CC(=O)CC(C)C)[C@H]2C)c(O)c1 2356476779 JVVWSQVKHUCTND-CBCWYDDASA-N 430.541 4.883 0 1 IJAF Cc1cc(C)cc(Cn2c3ccc(NC(=S)NCc4ccccc4F)cc3c(=O)n2C)c1 61908479 TWFKRCBANOZTNO-UHFFFAOYSA-N 448.567 4.631 0 3 IJAF Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3ccc(F)cc3C(=O)N12 61958704 JRUAHNWIPRCMJO-MBPYSEENSA-N 442.490 4.834 0 3 IJAF O=C1C[C@H](c2ccccc2Cl)C2(C(=O)NC(=S)N=C2O)[C@H](c2ccccc2Cl)C1 1866511 FEPIIKKLJAZGOK-GASCZTMLSA-N 447.343 4.581 0 1 IJAF CCCCCCC1=NO[C@@H](c2cccc(OCC)c2)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4295412 HGXYZSWOCUJRAI-GVAUOCQISA-N 438.568 4.949 0 1 IJAF COc1ccc(/C=c2/sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)cc1OC 6459008 ZZUXABLVSFALIF-CJLVFECKSA-N 440.524 4.655 0 1 IJAF CC(C)CCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1 13831924 QQQWTASPHSAASI-XDHOZWIPSA-N 438.549 4.990 0 1 IJAF Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccc(F)cc1F 38347330 XUUCQRYDAYSQOX-UHFFFAOYSA-N 437.240 4.558 0 1 IJAF COc1cc2nccc(Oc3ccc(NC(=O)NCc4ccccc4)nc3)c2cc1OC 40863733 FSIOLGLMHVNMFJ-UHFFFAOYSA-N 430.464 4.761 0 1 IJAF CCOC(=O)C[C@@H]1C(C(=O)OCC)=C(N)Oc2ccc(-c3ccc4ccccc4c3)cc21 43060752 JOBMPXQAAFVEJB-NRFANRHFSA-N 431.488 4.669 0 1 IJAF CCO[C@@]12Cc3c(oc4ccccc34)[C@H]3Oc4c(O)ccc5c4[C@]31CCN(CC1CC1)[C@H]2C5 58512136 WGBLEWOROOAZNK-YWLJMITFSA-N 443.543 4.882 0 1 IJAF Cc1ccccc1-n1c(C)nc2cc(N3C(=O)CS[C@H]3c3ccccc3)ccc2c1=O 73297801 WCPKURHPMBIAJA-VWLOTQADSA-N 427.529 4.781 0 1 IJAF CCCCCn1cc(C(=O)NC23CC4C[C@@](C)(C2)C[C@@](C)(C4)C3)c(=O)c2c(C)nn(C)c21 101658364 JGJAHDJMUVNSEP-VFNQFOGHSA-N 438.616 4.712 0 1 IJAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 136022326 NCLLSOCDVMFDSK-YHKJMRFISA-N 432.645 4.765 0 1 IJAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1ccccc12 169324616 HDZKBOLRHMPBRI-WRALFONMSA-N 448.906 4.655 0 1 IJAF Cc1ccc(CNC(=O)[C@@H](CCN)N(C)CCCC(c2ccccc2)c2ccccc2)cc1 169349906 QAQUWJFCRJVGJF-MUUNZHRXSA-N 443.635 4.873 0 1 IJAF COc1ccccc1[C@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695903 PAHNLOXMQJPRCI-RPWUZVMVSA-N 431.488 4.844 0 1 IJAF CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)C[C@]1(O)[C@@H](O)[C@H]3O 257460305 JYZONTNDJOOGSM-DENQOMONSA-N 446.672 4.611 0 1 IJAF endogenous,in-man COC(=O)[C@@H](CC(C)C)NC(=O)Cn1ccc2cc(-c3cnc4ccccc4c3)ccc21 299833176 KKPUOVKCOJKCAW-HSZRJFAPSA-N 429.520 4.560 0 1 IJAF CCCCC[C@H](O)C1=CC(=C(Br)Br)N(Cc2ccccc2)C1=O 473154504 IDKWPLAOYQOTCO-INIZCTEOSA-N 443.179 4.855 0 1 IJAF CCS(=O)(=O)c1cccc(Cc2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)c1 586922451 NDSIZXRLFBWODO-UHFFFAOYSA-N 447.276 4.729 0 1 IJAF COC(=O)c1ccnc([C@@H]2CCCc3c2nc2ccc(O)c4c2c3-c2ccccc2C4=O)c1 586988342 PPBSHPPUQGFBPE-KRWDZBQOSA-N 436.467 4.802 0 1 IJAF O=C1C[C@H](Cc2nc3cccc(Br)c3[nH]2)c2c(Br)cccc2O1 587002108 TULDDZBRZSOIEO-VIFPVBQESA-N 436.103 4.723 0 1 IJAF CSc1ccc2[nH]c(-c3cc(Br)cn(Cc4ccccc4)c3=O)nc2c1 587005932 AGBHVZVKCWLBPC-UHFFFAOYSA-N 426.339 4.924 0 1 IJAF Cc1cc2[nH]c(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)nc2c(C)n1 587007747 OPMZMDZXRLYYFQ-UHFFFAOYSA-N 425.286 4.773 0 1 IJAF FC(F)(F)c1ccn(Cc2cc(-c3nc4c(Br)cc(Cl)cc4[nH]3)no2)n1 587118766 PQHGICZYBDIDAU-UHFFFAOYSA-N 446.614 4.897 0 1 IJAF CCCCN(Cc1nc2cnncc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193297 XQWMRLLFHPOFSF-UHFFFAOYSA-N 427.508 4.904 0 1 IJAF COc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1Cn1nc(C)c(Cl)c1C 587376048 BXLIZRQQUWZPDL-OAQYLSRUSA-N 425.916 4.807 0 1 IJAF COc1cc2c3c(c1)O[C@](C)(COc1cc(C)cc4oc(=O)c5c(c14)CCCC5)[C@@H](C2)C3=O 587454608 UYCSAWSFRKCNSQ-UZTOHYMASA-N 446.499 4.574 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc2[nH]nc(Br)c2c1 587543744 JAJPWLVXROKQPS-FXAWDEMLSA-N 437.249 4.734 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc2nc(COc3ccc(C(C)(C)CC)cc3)[nH]c2c1 587565536 LDIUCBQGYFVEQH-UHFFFAOYSA-N 429.586 4.860 0 1 IJAF CCCCN(CCCC)c1ccc(-c2nn(-c3ccnnc3)c(=O)c3ccccc23)c(O)c1 587661078 NSMIWRSUAHNLGU-UHFFFAOYSA-N 443.551 4.955 0 1 IJAF CCOc1ccc(-c2nn(C(=O)Oc3ccccc3)c(=O)c3ccccc23)cc1OCC 587670453 YYKRYVKUIFOUBI-UHFFFAOYSA-N 430.460 4.908 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Br)c3c(c2)OCO3)N1 587686932 ULLKTUDPISLTNM-BCTVWOGZSA-N 443.110 4.703 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(OCCCn3ccnc3)c2)N1 587755391 PEVQMDYKRGORES-OYHNWAKOSA-N 444.348 4.877 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@H]2C)N1 587758693 DEMFSBUNDZMQBP-ZGJRKELXSA-N 441.385 4.983 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(c2ccc(Cl)s2)N1 587849909 WXTIOFXOSVXKLG-HUTHGQBESA-N 432.742 4.946 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)COc1ccc(Br)c(C)c1 587869513 LELPLUKCCVTQPC-UHFFFAOYSA-N 433.277 4.878 0 1 IJAF Cc1ccc(C(=O)O)c(C)c1NC(=O)c1nc(-c2cccc(CO)c2)ccc1C(F)(F)F 653700716 LTBMQCMWNYCNAM-UHFFFAOYSA-N 444.409 4.827 0 1 IJAF Cc1cccc(-c2nc(CN3CCN(c4ccnc5cc(Cl)ccc45)CC3)no2)c1C 1857616887 FKABCYCZXSMLKO-UHFFFAOYSA-N 433.943 4.877 0 1 IJAF Cc1nc(C)c(COc2c(Cl)cc(-c3ccnc(N4CCNCC4)c3)cc2Cl)o1 1857628165 ZMCCHBKUNOEXCW-UHFFFAOYSA-N 433.339 4.649 0 1 IJAF COc1cc(O)cc(C)c1Cc1c(O)cc(C)c2c1Oc1c(C)cc(O)c(C)c1OC2=O 2356322858 CBJOKDWXABRKTI-UHFFFAOYSA-N 436.460 4.961 0 1 IJAF CCN(CC)C(=O)CC[C@H]1CC[C@]2(CCCN(Cc3ccc(Br)cc3)C2)O1 96018811 JLWTZVVXWIRDSE-UNMCSNQZSA-N 437.422 4.611 0 3 IJAF CCOc1cccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCc2ccccc2N)c1 769290 CIWGEJRDTJOCDD-LADGPHEKSA-N 449.938 4.729 0 1 IJAF CSCC[C@H](NC(=O)c1ccc(CNc2cccnc2)cc1-c1ccccc1C)C(=O)O 13781630 MMCJARKTEMMIEM-QHCPKHFHSA-N 449.576 4.605 0 1 IJAF CC(C)N(CCCCCN1C(=O)[C@@H](c2cccc(C(=N)N)c2)Oc2ccccc21)C(C)C 13834518 IMYQMGQWJNWTLF-XMMPIXPASA-N 436.600 4.726 0 1 IJAF CC(C)(C(=O)Nc1ccc(-n2cnc3ccccc32)cc1)c1c[nH]c2ccc(C(=N)N)cc12 14950753 NIEHJKGSSZTFAO-UHFFFAOYSA-N 436.519 4.707 0 1 IJAF O=C(Cc1cccc2sccc12)N[C@@H]1N=C(c2ccccc2F)c2ccccc2NC1=O 26377648 CAFYKLIWFRJEES-XMMPIXPASA-N 443.503 4.515 0 1 IJAF COc1ccc([C@H](c2ccc(C(C)C)cc(=O)c2O)c2c(O)oc3ccccc3c2=O)cc1 28218181 JPMNEDLMHZNYFM-HSZRJFAPSA-N 444.483 4.877 0 1 IJAF CCCc1c(OCCCOc2cc(O)c(C(C)=O)cc2CC)cccc1O[C@@H](C)C(=O)O 34751158 OKFACFPGTJRCNQ-KRWDZBQOSA-N 444.524 4.810 0 1 IJAF CC[C@@H](C)CNC(=O)c1cccc(-c2cccc(CN3CCC(N4CCCC4)CC3)c2)n1 45202681 RBNVJECHJQVRGG-OAQYLSRUSA-N 434.628 4.585 0 1 IJAF COc1ccc(-c2ccn(-c3ccc4c(cnn4CCN4CCCC4)c3)c(=O)c2)c(Cl)c1 59083880 GVLBQWMWVVSINT-UHFFFAOYSA-N 448.954 4.612 0 1 IJAF CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3O 64624760 OESDJUYDQFBVDE-ZFUXDIRQSA-N 434.661 4.589 0 1 IJAF in-vitro Cc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3c4ccccc4nc-3c2O)cc1 100705285 BTNJYCXXIQOZGD-UHFFFAOYSA-N 444.516 4.541 0 1 IJAF COc1c(O)c(C2(c3cnc[cH-]3)CCCC2)c2[o+]c(-c3ccc(O)cc3)[cH-]c(=O)c2c1O 103533384 IKZVYLHCMCCUTQ-UHFFFAOYSA-N 432.452 4.559 0 1 IJAF biogenic,in-vitro N#Cc1ccccc1Nc1nc2ccc(-c3ccc(NC(=O)CC(F)(F)F)cc3)cn2n1 117570353 TUDKYWCYWGTBJX-UHFFFAOYSA-N 436.397 4.902 0 1 IJAF COCc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccccc2)cc1 169695644 DADQYROIESRPBD-LOSJGSFVSA-N 441.527 4.998 0 1 IJAF CNc1nc(Nc2cc(OC)c(-c3c(C)nn(C)c3C)cc2Cl)ncc1C(F)(F)F 169704339 CYXKZCMPIOHHIX-UHFFFAOYSA-N 440.857 4.960 0 1 IJAF COCc1cc(F)cc(-c2ccc3c(c2)[C@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1 169708737 NVGBNEWLPGDDDO-TXDAUAKNSA-N 435.543 4.755 0 1 IJAF COc1cc(F)ccc1-c1nc(Nc2cc(C)cc(C[S@@](C)(=O)=NC#N)c2)ncc1F 206908887 XMQUZQUEHXAOEE-WJOKGBTCSA-N 443.479 4.561 0 1 IJAF CC(C)c1ccc(CN2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1 215283771 UYMYWXIKQXTQKA-KPKJPENVSA-N 427.386 4.930 0 1 IJAF COc1cc(Cc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc(OC)c1OC 586993242 VWLKAZXWIRQBJP-UHFFFAOYSA-N 427.456 4.768 0 1 IJAF FC(F)(F)c1ccccc1Cc1nc2c(I)cnc(Cl)c2[nH]1 587107348 RBTOPARXXOTVKX-UHFFFAOYSA-N 437.590 4.826 0 1 IJAF COc1cc2c3c(c1)O[C@](Cc1ccccn1)(c1ccc(Br)cc1)[C@@H](C2)C3=O 587420455 WUTHSPYNJDWBLX-WMZHIEFXSA-N 436.305 4.738 0 1 IJAF Cc1onc(C(=O)O)c1COc1cccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587525731 NKEZOVVWVWCTFA-JOCHJYFZSA-N 433.460 4.846 0 1 IJAF COc1cc(Br)c(O)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587540696 QOOSAKVAENLVCO-UTKZUKDTSA-N 443.249 4.572 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(O)cc(Br)cc1F 587557304 MNDJRMOFQLEPFW-PXNSSMCTSA-N 431.213 4.702 0 1 IJAF CC(C)CS(=O)(=O)c1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587606701 IVEIBNPEUSKKTM-ZJSXRUAMSA-N 438.501 4.525 0 1 IJAF CCn1cc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2C(=O)C(F)(F)F)c(C)n1 587621950 QNMWJPZKNNBTOG-UHFFFAOYSA-N 440.223 4.744 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](C(=O)c2cccc(Br)c2)N1 587675619 AMQOCLDVZQHORQ-FVMDXXJSSA-N 427.111 4.809 0 1 IJAF Cc1nn(C[C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)c1Br 587677838 JDGKREKHBYCURO-XLFHBGCDSA-N 445.174 4.614 0 1 IJAF Cc1c([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2n1CC(=O)O 587758435 XNPMDSCICTVNPU-VERVWZFWSA-N 445.332 4.734 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)N(CC1CCC1)c1ccccc12 587764784 BIIGMMDKSNNVNL-WHEQGISXSA-N 429.333 4.513 0 1 IJAF CCOc1ccc(C(=O)[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OCC 587801813 NULHKUDGCCDFHA-FKIZINRSSA-N 436.321 4.844 0 1 IJAF COC(=O)c1ccc(Oc2ccc3nc([C@H](C)[C@@H](O)c4ccc(OC)cc4)[nH]c3c2)cc1 587937630 QHTKHUFRUPVLMW-IQMFZBJNSA-N 432.476 4.988 0 1 IJAF COc1cccc(C2CC3(C2)N[C@H](C(=O)O)Cc2ccc(Oc4ccc(O)cc4)cc23)c1 962926661 SXHWRRRATGOYFD-OUXPZVHUSA-N 431.488 4.565 0 1 IJAF CN1C(=O)C[C@@H]2CN[C@@H](c3ccccc3NC(=O)OCc3ccccc3)c3cccc1c32 963037846 YJZJUPRGADZNNK-CJAUYULYSA-N 427.504 4.578 0 1 IJAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@H](c2ccc(COc3ccc(Cl)cc3)o2)N1 963219042 CMESXWXTOFUYMC-FYYLOGMGSA-N 434.879 4.749 0 1 IJAF CCCc1cc(C)nc(O)c1CNC(=O)c1cc(-c2ccccn2)cc2c1cnn2C(C)C 1857593443 RAHSOQYFNLKCMP-UHFFFAOYSA-N 443.551 4.971 0 1 IJAF O=c1oc2ccccc2n1CCCCCCN1CCN(c2nsc3ccccc23)CC1 1911582432 IYBWVCYBMXHESB-UHFFFAOYSA-N 436.581 4.587 0 1 IJAF CCCC[C@H](C=CC=C(C)[C@@H]1OC(=O)[C@H](C=C(C)C=C[C@H](O)[C@H](C)C(C)=O)[C@@H]1C)CO 2356491335 ILWNCKYWOXQWIB-MMTYHIRTSA-N 432.601 4.554 0 1 IJAF CS(=O)(=O)c1ccc(Nc2nc([C@@H](N)Cc3ccc(C(F)(F)F)cc3)cs2)cc1 61904509 RYNFYQXQEUYTFI-INIZCTEOSA-N 441.500 4.552 0 3 IJAF COc1ccc(S(=O)(=O)n2nccc2-c2ccc(-c3cccs3)s2)cc1OC 1039512 KXBQMCOTSXSCES-UHFFFAOYSA-N 432.548 4.594 0 1 IJAF COc1cc2c(cc1OC)C(C)(C)CO[C@@H]2CCN1CCN(c2ccccc2Cl)CC1 27892154 CLUJQIIOWNDUSM-JOCHJYFZSA-N 445.003 4.918 0 1 IJAF O[C@@H]1CCc2c(Nc3ccc4c(c3)OCCN4CCc3c[nH]c4ccccc34)ccnc21 43203745 OICNNGQJJXUBER-XMMPIXPASA-N 426.520 4.728 0 1 IJAF O=C1c2ccccc2[C@@](O[C@H]2C=C[C@@H](O)C2)(c2ccc(Cl)cc2)N1Cc1ccccc1 66102833 KPBNGPMEKAVOEK-UFPGJGBJSA-N 431.919 4.903 0 1 IJAF O=S(=O)(c1ccc(Br)cc1)c1nc2ccccc2nc1Nc1ccccc1 72126983 OYMBOJZXLOBVJU-UHFFFAOYSA-N 440.322 4.969 0 1 IJAF COc1ccc(C(C)(C)C)cc1NC(=O)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 167016736 SVVVVLPIAJKXAN-UHFFFAOYSA-N 445.563 4.798 0 1 IJAF Clc1ccc(-c2ccc(-c3nc4cc(I)ccc4[nH]3)cc2)nn1 587084910 JDPZBPJEIBWMFE-UHFFFAOYSA-N 432.652 4.945 0 1 IJAF O=S(=O)(c1ccc2nc(-c3cc(Br)c(F)cc3F)[nH]c2c1)C(F)(F)F 587137924 SLEDSJCANIFGGO-UHFFFAOYSA-N 441.175 4.564 0 1 IJAF COc1ccc(C(=O)c2ccccc2-c2nc3ccc(Br)nc3[nH]2)cc1F 587145274 VNSURKSOEAHOPT-UHFFFAOYSA-N 426.245 4.766 0 1 IJAF Cc1nc2[nH]c(-c3cc(Cl)cc(I)c3)nc2cc1Br 587182924 QKJDFNBMHYHGGJ-UHFFFAOYSA-N 448.489 4.954 0 1 IJAF Nc1cccc(-c2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)c1C(=O)O 587248395 OURGICWCKQCLFR-UHFFFAOYSA-N 440.381 4.781 0 1 IJAF CCOC(=O)C[C@@]1(Cc2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345165 DZMVAEGCESOGFV-AZGAKELHSA-N 434.463 4.825 0 1 IJAF CC(=O)OC12CC3C[C@@H](C1)C1(Oc4cc(O)ccc4C(=O)[C@@H]1c1ccc(F)cc1)[C@@H](C3)C2 587352597 PEMZCWQVOHMZIS-SDJBKTIRSA-N 436.479 4.771 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)CC1(CCN(Cc3ncc(C(F)(F)F)cc3Cl)CC1)O2 587384125 YCRKLWHTFGGTBK-UHFFFAOYSA-N 439.865 4.644 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1ccc(OCc4ccc5nsnc5c4)cc1)[C@@H](C2)C3=O 587450115 DMKJHRJXMITWFQ-UUOWRZLLSA-N 430.485 4.768 0 1 IJAF CCCc1c(O)ccc2c1O[C@](CCN1CCOCC1)(c1cc3ccccc3o1)CC2=O 587477422 XWTNEHZHYSSTJV-SANMLTNESA-N 435.520 4.674 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(C(F)(F)F)nc2sccn12 587552566 AMYAUJOFBSCSRX-DYVFJYSZSA-N 432.379 4.823 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12c1ccc(F)cc1CCc1ncccc12 587571319 QGUSFNMCSRYGNO-SQHAQQRYSA-N 439.442 4.930 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccn2-c2ccccc2C(=O)O)N1 587758382 XBIDAFVCBGQGGK-MPBGBICISA-N 429.289 4.701 0 1 IJAF CCn1cc([C@]2(c3ccccc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1 587763245 IJVFDXMAVLMYMP-JLCFBVMHSA-N 428.349 4.939 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCN(CCOCc3ccccc3)CC2)N1 587770748 TXIJOHSFMGAMDV-QGZVFWFLSA-N 447.392 4.630 0 1 IJAF CC(C)CS(=O)(=O)c1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587846020 CMTJHRQGGBWEBL-RBZFPXEDSA-N 440.378 4.642 0 1 IJAF CC(C)CS(=O)(=O)c1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587846023 CMTJHRQGGBWEBL-ZUOKHONESA-N 440.378 4.642 0 1 IJAF COc1ccc(NC(=S)n2nc(-c3ccccc3C(F)(F)F)cc2OC)cc1OC 587863779 HZOLUVJJOPXBOX-UHFFFAOYSA-N 437.443 4.840 0 1 IJAF COc1ccc2c(c1OC)[C@](C[C@@H](C)CC(=O)O)(c1ccc(C)c(C)c1)N(C)[C@H](C)C2 962626624 MOVPHAMALSXVRG-NNCILOIOSA-N 425.569 4.942 0 1 IJAF C[C@]1(Cc2nsc(NC(=O)c3ccc(F)cc3)n2)c2c(F)cccc2C[C@@H]2CCCN21 963096735 GJDRGYPOCSQWPR-SBUREZEXSA-N 440.519 4.547 0 1 IJAF CC[C@@H](C)n1cc([C@@H]2c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)cn1 963842128 VBQPVTCIBAMSKD-ZWDAVXSWSA-N 427.545 4.888 0 1 IJAF CC1=C(n2c(=O)c(-c3cc4ccccc4[nH]3)nc3ccccc32)C(=O)Nc2ccccc2N1 205860396 NQMVAULTPKZKCD-UHFFFAOYSA-N 433.471 4.798 0 3 IJAF C[C@@]12C(=O)N(C3CCCC3)CC(=O)N1C[C@H](c1ccc(Cl)cc1)c1c2[nH]c2ccccc12 2128951 HFZZLODLOFFUOT-FQRUVTKNSA-N 447.966 4.795 0 1 IJAF biogenic CCCCCCC1=NO[C@@H](c2ccc(OCC)cc2)[C@@H]1C(=O)NCCCN1CCCC1 4211968 NEALBJXDHCQYPJ-RPWUZVMVSA-N 429.605 4.701 0 1 IJAF O=C(Nc1ccccc1C(=O)Nc1cccc(Cl)c1)c1ccc(-n2ccccc2=O)cc1 29046955 VKDXDLWAINDYNR-UHFFFAOYSA-N 443.890 4.996 0 1 IJAF O=C(Nc1cccc(Br)c1)c1nscc1NCCc1ccc2c(c1)OCO2 40393745 XVWCYFYPAYBUQE-UHFFFAOYSA-N 446.326 4.541 0 1 IJAF COc1ccc(N2CC=C(c3ccc(Cl)cc3)C2=O)cc1OCCN1CCCCC1 40565371 XROOERZAYLGFOA-UHFFFAOYSA-N 426.944 4.644 0 1 IJAF C[C@H](CCCCCOCCc1ccccc1)NCCc1ccc(O)c2[nH]c(=O)sc12 40698693 XFRSYMLGHQXUTC-GOSISDBHSA-N 428.598 4.636 0 1 IJAF Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1 40892375 CXJXRPHNFJSDRE-UHFFFAOYSA-N 442.429 4.571 0 1 IJAF O=C1C(=O)N(Cc2ccco2)[C@H](c2ccc(Cl)cc2)[C@@H]1C(=O)c1cc2ccccc2o1 100279526 ZNGIGMATKSYGAG-NHCUHLMSSA-N 433.847 4.831 0 1 IJAF CC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1coc2cc(Oc3nc4ncccc4s3)ccc12 101656329 QNSUCIYUTKYXIP-BCDXTJNWSA-N 448.548 4.861 0 1 IJAF O=C1C[C@@H](NCc2ccc(Cl)cc2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1 102727167 KBGYGDUKAXKHRW-HXUWFJFHSA-N 431.879 4.570 0 1 IJAF COC(=O)COc1ccn2c(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nc2c1 113654793 UFOIRIHRBHLNIF-UHFFFAOYSA-N 427.504 4.558 0 1 IJAF CCn1nc(C)c2c1CCN([C@@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1ccc(C)cc1 115068978 YVQBKJZIAAENQZ-ZEQKJWHPSA-N 430.596 4.539 0 1 IJAF COc1cc(C)n(C[C@H]2CC[C@H](NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)n1 118636372 ASLHIRDCUBBIEL-OTVXOJSOSA-N 429.870 4.861 0 1 IJAF Cc1nn(Cc2ccc(NC(=O)c3ccc4ccccc4c3C)cc2)c(C)c1CC(=O)O 169703995 CAFWWHVGHHYLBR-UHFFFAOYSA-N 427.504 4.889 0 1 IJAF CC1(COc2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc2C2CC2)CCC(F)(F)CC1 216240996 XUCXIMYTIQZZHZ-UHFFFAOYSA-N 445.503 4.520 0 1 IJAF CCC/C=C/C=C\C[C@@H]1C[C@@H]2C=CC(C)=C[C@@H]3C=C[C@H](O)[C@H](O)[C@H]3C(C)=CC=C[C@H]2C(=O)N1 255264150 SBSRDDBYEIPHHD-XOCCTVBDSA-N 449.635 4.953 0 1 IJAF CCc1oc(=O)c(Cc2c(O)c(CCC(C)C)c(O)c(C(=O)[C@@H](C)CC)c2O)c(O)c1C 299822254 NOEAPZHXWWZVID-ZDUSSCGKSA-N 446.540 4.741 0 1 IJAF CC(C)Oc1ccc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)cc1 299840117 UMYDXQPRRZZLGK-AREMUKBSSA-N 448.469 4.565 0 1 IJAF O=[S@](CCCc1nc2cc(Cl)nc(Cl)c2[nH]1)c1ccc(Br)cc1 586960983 RIPSIPJLXRZSBR-HSZRJFAPSA-N 433.158 4.768 0 1 IJAF COC(=O)c1ccc(Oc2ccc3nc(CNC(=O)c4cc5c(s4)CCC5)[nH]c3c2)cc1 587034734 KLQJEUQPKCGEEP-UHFFFAOYSA-N 447.516 4.622 0 1 IJAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3cccc(Br)c3[nH]2)cc1 587043947 VMPZBDNJYJJGOD-MRXNPFEDSA-N 432.343 4.612 0 1 IJAF COC(=O)C1=C(C)NC(C)=C(c2nc3cc(F)cnc3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587056299 ORLBVAFPDHFIPT-QGZVFWFLSA-N 447.297 4.969 0 1 IJAF COc1cnc(-c2nc3cc(S(=O)(=O)Nc4ccc(Cl)cc4)ccc3[nH]2)cc1Cl 587065850 ZQMWJPOUNJMECT-UHFFFAOYSA-N 449.319 4.741 0 1 IJAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3cc(F)cc(F)c3[nH]2)CC1 587091432 KRGZQRQXWFNIRZ-UHFFFAOYSA-N 435.393 4.646 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3c(Cl)ccc(F)c32)[C@H]1c1ccc(F)cc1 587340664 YQKCWXLCYJHMOE-HTAPYJJXSA-N 427.790 4.530 0 1 IJAF COc1cc(OC)c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(OC)c1 587354727 VKWSEZUTBSOBFQ-WIOPSUGQSA-N 438.451 4.831 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1c(Br)[nH]c(-c3ccncc3)c1C)O2 587374483 YHOJZOQBYRPLJM-NRFANRHFSA-N 426.314 4.919 0 1 IJAF COc1cc2c3c(c1)O[C@](c1ccc(Br)cc1)(c1ccsc1N)[C@@H](C2)C3=O 587450484 GZCOPLMBUXFPAX-HRAATJIYSA-N 442.334 4.793 0 1 IJAF COc1cc2c3c(c1)O[C@@](C)(COc1cc(C)cc4oc(=O)c5c(c14)CCCC5)[C@@H](C2)C3=O 587454607 UYCSAWSFRKCNSQ-PPHZAIPVSA-N 446.499 4.574 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CCN(C(=O)c1ccccc1Cl)CC2 587542791 AEINFCIWTLUICC-NRFANRHFSA-N 449.890 4.682 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Cl)cc2)(c2ncccn2)N1 587698112 HUOJHOWSVLIABF-YUNKPMOVSA-N 432.724 4.858 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCN(c3ccc(F)cc3F)CC2)N1 587723978 CWSBVAKKRMWNOY-GFCCVEGCSA-N 425.292 4.896 0 1 IJAF C[C@H](Oc1ccccc1)[C@]1(/C=C/N(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21 587739391 GUGKVYDLBJZDIW-JDKJPFADSA-N 433.365 4.861 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](C(=O)c2ccccc2)c2ncc[nH]2)N1 587795955 YYTSJBLXIHBMMA-DPMMWBKBSA-N 428.305 4.553 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2cccc(C=O)c2)(C2CCOCC2)N1 587832819 DALKJAOYFPMGRD-PEBXRYMYSA-N 432.333 4.605 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cc(Br)ccc1O 587861823 WNFAXNMIDXUGGF-UHFFFAOYSA-N 441.203 4.734 0 1 IJAF COc1ccc2c(c1)C[C@H](c1nc3c(Br)cnc(Br)c3[nH]1)CC2 587937266 JIJQDDJRKRPACU-SNVBAGLBSA-N 437.135 4.764 0 1 IJAF Cc1cc(C(=O)O)cc(C)c1NC(=O)c1nc(-c2cccc(CO)c2)ccc1C(F)(F)F 653709712 QFAGCPOLDCDEAM-UHFFFAOYSA-N 444.409 4.827 0 1 IJAF O=C1N(c2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](O)N1c1ccc(Cl)c(C(F)(F)F)c1 653713274 SPKZPOVHHSWIMC-ZIAGYGMSSA-N 441.620 4.749 0 1 IJAF CN1C(=O)C[C@H]2CN[C@@H](c3c(C(F)(F)F)ccc(Br)c3F)c3cccc1c32 963034287 YKUJRRZAOCHYKG-NIVTXAMTSA-N 443.238 4.750 0 1 IJAF CC(C)c1nn(-c2ccc(Br)cc2)cc1[C@@H]1NCCc2c(C(=O)O)cccc21 963117463 FAOZXXNSXYDPJA-OAQYLSRUSA-N 440.341 4.692 0 1 IJAF COC(=O)Cc1ccc2c(c1)[C@]1(c3ccc(F)cc3C[C@@H]3CCCN31)c1ccccc1OC2 963118279 ZCKOKLRSFCOKLD-DWACAAAGSA-N 443.518 4.746 0 1 IJAF C[C@@H](C(=O)OCCOc1ccc2oc(=O)ccc2c1)c1cccc(C(=O)c2ccccc2)c1 1857544148 HJQBHXQMKDPYRB-GOSISDBHSA-N 442.467 4.750 0 1 IJAF CC(C)c1c2c(c(OC3CCCC3)c3c(=O)cc(CO)oc13)[C@@H]1CCC[C@@](C)(O)[C@@H]1O2 2356318148 VUFLHAGYXKNOEC-SAIJLIIMSA-N 428.525 4.510 0 1 IJAF C[C@H](C(=O)CC[C@@H](C)CO)[C@@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356519530 GDKGOXUWEBGZBY-OKXBWPKUSA-N 430.629 4.719 0 1 IJAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CCC5=C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@]3(C)[C@@H]1[C@H]2C 2356567562 ZNXIWKKCMFJMCG-BABVPZLESA-N 428.613 4.893 0 1 IJAF CC(=CCN1CN(C)c2ncnc(N)c21)CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O 2356867002 VQGWWPUXHLIBOV-XWJWGENMSA-N 441.664 4.993 0 1 IJAF CCOc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCc1ccccc1N 772541 KBLOPEIBFYQFKJ-UPVQGACJSA-N 449.938 4.729 0 1 IJAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@@H](C)c2ccc(F)cc2)c(OC)c1 4295793 WTHQVDOFQSJSSZ-KXXXHFJOSA-N 448.494 4.812 0 1 IJAF COC[C@H]1N=C(c2ccc(OC)c(OCc3ccccc3)c2OC)O[C@H]1c1ccccc1 5809746 WNYYUDHVWAAPOH-GGAORHGYSA-N 433.504 4.816 0 1 IJAF CCOc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)c2)cc1 9490267 AWJCTTYJUCZIFN-XFQAVAEZSA-N 448.560 4.580 0 1 IJAF Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)Nc3ncccn3)sc2c1 13534068 DMGXEMSNGFFVDM-UHFFFAOYSA-N 438.900 4.944 0 1 IJAF C[C@H]1C[C@@H](C)CN(C(=O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2cn(C)c3ccccc23)C1 20154133 KTHCYRSFINKFPT-HCSNEJDQSA-N 429.564 4.593 0 1 IJAF Cc1ccc(-c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1 26579102 RAYIQSXQPBGDMP-UHFFFAOYSA-N 427.345 4.892 0 1 IJAF CNC(=O)c1cccc(COc2ccc3cc([C@@H]([C@H](C)N(C)C)n4ccnc4)ccc3c2)c1 28345004 YRZCYALYRQWTET-AFMDSPMNSA-N 442.563 4.514 0 1 IJAF COc1ccc(CCC(C)(C)O)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12 28565759 MYNAYBBCIXLNLB-UHFFFAOYSA-N 439.466 4.754 0 1 IJAF CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)Cc1ccccc1[C@@H](CC(=O)O)C2 29481979 KCPOMQGFJBTQPI-OAQYLSRUSA-N 439.515 4.540 0 1 IJAF COc1ccc(-c2nc3c(NCCCc4ccccc4)ncnc3n2C[C@@H]2CCCO2)cc1 82179775 YSLDXNFDKLHUKI-QFIPXVFZSA-N 443.551 4.726 0 1 IJAF CC(C)Cc1nc2c(NCc3cccc(Cl)c3)ncnc2n1CC[C@H]1CCCN1C 82221818 FJPYHNNQRUJBBZ-LJQANCHMSA-N 426.996 4.775 0 1 IJAF C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 85551939 NTIXPPFPXLYJCT-NGJBGURGSA-N 436.677 4.525 0 1 IJAF endogenous,in-man CC1(CNc2cccc(-c3cc(N[C@H]4CC[C@H](N)CC4)ncc3Cl)n2)CCOCC1 115457545 CDOPCSZZBPSJEB-CALCHBBNSA-N 429.996 4.707 0 1 IJAF COc1ccc(CN2CCN([C@@H](c3cccc(Cl)c3)[C@H](O)c3ccccc3)CC2)cc1 169330073 CSEVJWAAMYAHOW-IZZNHLLZSA-N 436.983 4.941 0 1 IJAF CCOc1cc2c(cc1OC(C)=O)C(=O)CC[C@@H]1[C@@H]3CC[C@H](OC(C)=O)[C@@]3(C)CC[C@@H]21 169370377 POGDKUSBXXONQZ-KYZIBWCYSA-N 428.525 4.829 0 1 IJAF CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SCC(=O)C(=O)O)[C@H](O)CCCC(=O)O 238778733 IBQMGZLNUJDKJY-BQBAIIJPSA-N 438.586 4.553 0 1 IJAF CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc(C(C)(C)C)cc4)c3cc21 473135337 HNAIFLCWWBHELF-UHFFFAOYSA-N 448.523 4.922 0 1 IJAF COc1ccc(-c2nc3cc(F)cc(Br)c3[nH]2)c(I)c1 587179423 AGVGTVYFSMDWCJ-UHFFFAOYSA-N 447.045 4.745 0 1 IJAF CC[C@H](C)n1ncc(I)c1-c1nc2c(Br)cccc2[nH]1 587181010 LDQLUYLBEMTEFH-QMMMGPOBSA-N 445.102 4.765 0 1 IJAF Fc1cc2[nH]c(-c3ccc4ncc(I)n4c3)nc2cc1C(F)(F)F 587186809 VAOACULBYAXBQZ-UHFFFAOYSA-N 446.145 4.640 0 1 IJAF CC(C)(C)OC(=O)NC1(c2nc3cc(Br)cc(Cl)c3[nH]2)CCC(O)CC1 587234592 QHVCOKWBJMHTLQ-UHFFFAOYSA-N 444.757 4.634 0 1 IJAF Nc1ccccc1[C@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338190 QZKMJOUKPDHUCR-AOYPEHQESA-N 426.447 4.811 0 1 IJAF COC(=O)c1oc2c(c1C)[C@]1(CCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587347996 CIQIINIIHACQQH-OFVILXPXSA-N 436.435 4.810 0 1 IJAF COc1cc2c3c(c1)O[C@@]1(C(C)=C(c4ccccc4)Oc4c(C(=O)O)cccc41)[C@@H](C2)C3=O 587454673 VTNSUIQJMZVQQM-CCLHPLFOSA-N 440.451 4.860 0 1 IJAF O=C1C[C@@H](c2ccc(Br)cc2OCCCO)Oc2c1ccc1c2CCCC1 587503314 NRKJZXKFWXCRLO-NRFANRHFSA-N 431.326 4.796 0 1 IJAF CC(C)(C)OC(=O)CC1(CC(=O)OC(C)(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587522365 LLTKKPKZYCQJQN-UHFFFAOYSA-N 430.541 4.733 0 1 IJAF O=C(O)c1ccc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587605945 CCAIBUWCYMDTHD-HOFKKMOUSA-N 438.435 4.996 0 1 IJAF O=C(O)[C@@H]1CCC[C@@H]1[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587608545 LHYCGMYGWQVHHS-STYJQRDWSA-N 430.456 4.750 0 1 IJAF CC(C)(C)c1ccc(-c2sc(N)nc2C(=O)n2ncc3ccc(Cl)cc3c2=O)cc1 587653549 JCEZIKZSJAFDIT-UHFFFAOYSA-N 438.940 4.742 0 1 IJAF O=C(CNc1ccc(F)c(Cl)c1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587659014 XHGNWAKAIRMGLK-UHFFFAOYSA-N 425.822 4.747 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cn([C@H](C)C(=O)O)c3ccccc23)N1 587759079 RWUYVYQTTUYHIR-VJBOLBCHSA-N 445.332 4.986 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@H]3CC[C@H]2N3C(=O)OC(C)(C)C)N1 587768452 KEHPHROANHVPGF-FWKFCYAVSA-N 439.369 4.880 0 1 IJAF CCOC(=O)c1cc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)nc1C 587768614 LHQLWPWLXKLWJB-FIKIJFGZSA-N 435.337 4.574 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3cncc(C(=O)O)c3)cc2)N1 587775661 SXJBXDUPDJOKQY-GTJPDFRWSA-N 441.300 4.972 0 1 IJAF CSc1ccc([C@@]2(CCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587848770 XUUORDXVRZPVAM-FKIZINRSSA-N 438.362 4.953 0 1 IJAF Fc1ccc(-c2csc3n[nH]c(N4C[C@H]5C[C@H]4C[C@@H]5OCCN4CCCC4)c23)cc1 653633716 QMHPSOGLOHJSQM-KPFFTGBYSA-N 426.561 4.510 0 1 IJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(c1ccc(N)cc1)C1CC1 963852253 BSVBPSBZACNQCS-RLWLMLJZSA-N 436.552 4.867 0 1 IJAF COc1cc(F)ccc1Nc1ncnc2sc3c(c12)CCN(C(=O)OC(C)(C)C)C3 1857586924 JLXUVGDJYMCANP-UHFFFAOYSA-N 430.505 4.876 0 1 IJAF CCn1cc(CN2CCC[C@@H](C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)C2)c(C)n1 12316478 FIHSTCWFBDOULE-HXUWFJFHSA-N 442.567 4.605 0 3 IJAF CCCC(=O)N1c2ccc(Cl)cc2C(c2ccccc2)=NC[C@H]1C(=O)NC(C)(C)C 203464050 MNHTWURFTUNOIM-FQEVSTJZSA-N 425.960 4.607 0 3 IJAF O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(c2ccccc2)CCNCC1 13443289 PNEOTEPFOGNDKN-UHFFFAOYSA-N 430.392 4.662 0 1 IJAF Cc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(N[C@H]3CCCC[C@H]3NC(=N)N)c2c1 40878764 IJFIVCWBEUIUED-WCWNVHNDSA-N 434.975 4.968 0 1 IJAF FC(F)(F)c1cccc(CNc2ncnc3c2nc(-c2ccoc2)n3C[C@@H]2CCCO2)c1 82178877 NXAYWPVNACEZNO-KRWDZBQOSA-N 443.429 4.896 0 1 IJAF CC(C)Oc1ncc(-c2nc(-c3cccc4c(CCC(=O)O)c[nH]c34)no2)cc1Cl 84596530 JMIFOBXVJXOAPQ-UHFFFAOYSA-N 426.860 4.738 0 1 IJAF O=C(C1=C[C@@H](c2ccc3c(c2)Cc2ccccc2-3)C[C@@H](OCCCCO)O1)N1CCCCC1 95784621 GWGALJKGNIASRL-AMGIVPHBSA-N 447.575 4.773 0 1 IJAF O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1)c1cc(Cl)ccc1O 96932415 VDXPOMCEKWAGSX-LJQANCHMSA-N 429.303 4.679 0 1 IJAF CCCCCCCCCCCCNC(=O)[C@@H](NC(=O)Cc1c[nH]c2ccccc12)[C@@H](C)O 147082068 CBFGEPITXYOMGX-NLFFAJNJSA-N 443.632 4.613 0 1 IJAF COc1ccc2cc3n(cc-2c1=NCCc1cccs1)CCc1cc2c(cc1-3)OCO2 377840455 SCWBZBOPKVMFSD-UHFFFAOYSA-N 430.529 4.758 0 1 IJAF CC(C)COc1cc2nc([C@@H]3CSCN3C(=O)C(C)(C)C)[nH]c2cc1Br 587043093 PEDZHOXAKYXUSQ-HNNXBMFYSA-N 440.407 4.980 0 1 IJAF CCOC(=O)c1[nH]c2c(c1C)[C@]1(CCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587344126 FSNKGKYXUUMLKP-GJZUVCINSA-N 449.478 4.935 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1c(I)cccc1OC)CC2=O 587473247 YWAJJHNSJQADQK-QGZVFWFLSA-N 438.261 4.664 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CCCC[C@@H](N3C(=O)c4ccccc4C3=O)C1)CC2=O 587480939 WUZVZSQRJQIVEC-AKJBCIBTSA-N 433.504 4.678 0 1 IJAF C[C@]1(CCc2ccc(OCCC(=O)O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587597510 QSDGPVOUGHXWGO-JYFHCDHNSA-N 448.471 4.599 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(=O)NCc2ccccc2Cl)N1 587694827 IGGODCGFDCINFO-FKIZINRSSA-N 439.756 4.698 0 1 IJAF CC(=O)[C@@]1(c2cccc(C(F)(F)F)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587709680 CBWRMNJIZAQQRZ-YPMLDQLKSA-N 430.239 4.974 0 1 IJAF COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1CN1CCCC1 587768812 WIPKGXNQVSYWJH-PEBXRYMYSA-N 433.365 4.816 0 1 IJAF Cc1ccc(Cn2cc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)ccc2=O)cc1 587773574 KCUNTMYAIYIVDZ-WNSKOXEYSA-N 441.344 4.730 0 1 IJAF COc1ccc2nc(OC)c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cc2c1 587775823 AENQLTWYKFRHBX-GIPWTMENSA-N 431.305 4.777 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1nc(-c2ccccn2)nc2c1CCC2 587862567 CHYQSSIDXGSUKJ-UHFFFAOYSA-N 437.425 4.907 0 1 IJAF CCOC(=O)c1ccc([C@@]2(C(F)(F)F)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)cc1 962636871 NNPLGPBCIJXVTP-PEBXRYMYSA-N 437.458 4.563 0 1 IJAF C[C@@]1(c2sc(-c3ccccc3)cc2N)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962645146 UWDMAKCMBKTMHD-QVKFZJNVSA-N 448.466 4.758 0 1 IJAF O=C(O)CCCCCC[C@]1(c2cccc(Cl)c2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962900101 HVPWDGLVWZCATI-NZQKXSOJSA-N 433.907 4.747 0 1 IJAF COc1cc2ncnc(C3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)c2cc1OC 1857611483 ITEBOJALZVAMBK-UHFFFAOYSA-N 433.552 4.964 0 1 IJAF COCc1cc(C[C@@H]2CC[C@H](O)[C@H](CN(CC3CCCCC3)CC3CCCCC3)O2)no1 2356287983 TVVRRLPMVLQEIK-RNXOBYDBSA-N 448.648 4.735 0 1 IJAF C[C@@H]1CN=C(C(=O)[C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C1 2356516694 GUZJOYUPXPLIPY-IYCIQHJPSA-N 427.629 4.871 0 1 IJAF COc1ccc(-c2cnn(C(C)(C)C(=O)NCc3cccc(C(F)(F)F)c3)c2)cc1OC 205214594 YJAXAJIJMDSQFT-UHFFFAOYSA-N 447.457 4.638 0 3 IJAF Cc1sc2[nH]c(SCCCN3CCN(c4ccc(Cl)cc4)CC3)nc(=O)c2c1C 27656058 PPLMABRBXWDBND-UHFFFAOYSA-N 449.045 4.559 0 1 IJAF C[C@H]([C@@H](c1ccc2cc(OCc3ccc(C(=O)O)cc3)ccc2c1)n1ccnc1)N(C)C 28335867 DMLUZARQJJUBAJ-CJAUYULYSA-N 429.520 4.853 0 1 IJAF Cc1cc(C)c(S(=O)(=O)N(C)CCCNc2ccnc3cc(Cl)ccc23)c(C)c1 35190816 CKWSJXQTYYFFNM-UHFFFAOYSA-N 431.989 4.936 0 1 IJAF Nc1scc(CN2CCN(c3ccc(F)c(F)c3)CC2)c1C(=O)c1ccc(Cl)cc1 73240259 RQMCCXLNHOFIBT-UHFFFAOYSA-N 447.938 4.815 0 1 IJAF COc1ccc(-c2nc3c(NCc4ccccc4)ncnc3n2CC[C@H]2CCCN2C)cc1 82178235 XVUOSPDJJYCDJJ-OAQYLSRUSA-N 442.567 4.598 0 1 IJAF C[C@@H]1C/C=C/C[C@@H](c2cccc(Cl)c2)NC(=O)[C@@H](C)N(C)C(=O)c2ccccc2O1 95665017 PYMAUDDQBOVGEE-RPQIARBLSA-N 426.944 4.775 0 1 IJAF Cc1cc(CCN2CCN(c3nsc4ccccc34)CC2)cc2c1NC(=O)CC2(C)C 136326042 SRAQFALNAGNAQE-UHFFFAOYSA-N 434.609 4.589 0 1 IJAF c1cc2cc(-c3ccc(-c4cc5ccc(C6=NCCN6)cc5o4)cc3)[nH]c2cc1C1=NCCN1 143819694 RKQGEESOSRMZKJ-UHFFFAOYSA-N 445.526 4.948 0 1 IJAF CCc1ccccc1[C@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169695022 MKHYPVJGCJKOBX-VXKWHMMOSA-N 430.504 4.792 0 1 IJAF CCc1nn(C2CC2)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O 220262702 IYRDZCVNOKVDNI-OAQYLSRUSA-N 446.942 4.843 0 1 IJAF O=C(c1ccccc1-c1ccccc1)N1C[C@H]2CN(c3nccc(-c4ccccc4)n3)[C@H]2C1 261094263 FBXAORYHONSOPH-NVQXNPDNSA-N 432.527 4.771 0 1 IJAF FC(F)(F)c1cnc2[nH]c(CSc3nnc(C4CC4)n3Cc3ccccc3)nc2c1 586967152 XQVHFJPUIHTXGK-UHFFFAOYSA-N 430.459 4.786 0 1 IJAF C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cc(Br)c(F)c(F)c4[nH]3)cc2N1 587125991 ILDVNGUDEAZGII-MLUIRONXSA-N 436.182 4.775 0 1 IJAF C[C@@H](c1nc2ccc(N3CCN(C)CC3)cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587129698 ZPAVQIMUWRZRGP-JTQLQIEISA-N 444.864 4.649 0 1 IJAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2cc(F)cc(F)c2[nH]1 587222604 ZGHOETAZAGXNGY-KRWDZBQOSA-N 445.466 4.931 0 1 IJAF Nc1cc(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)c2ccccc2n1 587254049 PHLOJNPUSGTMJW-UHFFFAOYSA-N 449.923 4.815 0 1 IJAF Cn1cc([C@]2(c3cccc(F)c3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cn1 587340733 YYCVNIHFEQLSNJ-ZCYQVOJMSA-N 432.426 4.707 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1cn(C(=O)OC(C)(C)C)c4cc(OC)ccc14)[C@@H](C2)C3=O 587432608 XHCNCRZBXCBNRZ-SBUREZEXSA-N 435.476 4.930 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(Br)ncc1Br)CC2=O 587457688 AWWUDOCGTPYGKS-OAHLLOKOSA-N 441.119 4.971 0 1 IJAF COCCCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OC 587595980 MLBNXNATMUUQRJ-RDGATRHJSA-N 436.460 4.519 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(C(F)(F)F)Oc3ccc(N)cc32)N1 587724026 YWOKYLZBFGEABU-NIVTXAMTSA-N 443.238 4.787 0 1 IJAF Cc1cnc(O)n1-c1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587752443 DXKRPMZRWDCXQY-GTJPDFRWSA-N 430.321 4.586 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCN(C(=O)OC(C)(C)C)[C@@H]2C)N1 587769132 XENDLEDFNYHQDQ-IZDJOXEWSA-N 427.358 4.737 0 1 IJAF COC(=O)C[C@]1(c2c(C)cc(C)cc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587810024 SPWBWLPKYLFWNX-OYHNWAKOSA-N 434.349 4.854 0 1 IJAF COc1ccc([C@@]2(C3CCOCC3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587834211 KCHSYDHSAZWOLD-FPTDNZKUSA-N 434.349 4.801 0 1 IJAF COC(=O)c1cc2nc(Cc3ccc(OC)c(OC)c3)[nH]c2c(F)c1Nc1ccccc1 587926559 IPNKQNHAWULDOQ-UHFFFAOYSA-N 435.455 4.840 0 1 IJAF Cc1c(F)ccc2c1[C@H](c1sc(C=O)c(Br)c1Br)NCC2 962149546 WWSWQCSPWGELJC-CQSZACIVSA-N 433.140 4.768 0 1 IJAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@H](c1ccc(SC)o1)N2C(=O)OC(C)(C)C 962700349 BBSTTXCNJJYWCH-WMZHIEFXSA-N 447.528 4.881 0 1 IJAF CC[C@@]1(c2cccc(Br)c2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962701462 QZLPJQDJTKTAJZ-AEFFLSMTSA-N 446.238 4.860 0 1 IJAF CCOC(=O)[C@](C)(CC)[C@]1(C)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963863282 SBXRAXXDVYJKBG-YWWLGCSWSA-N 447.572 4.826 0 1 IJAF CCCC[S@](=O)c1sc2nc(-c3nc(C)cs3)cc(-c3cnc(C)n3C)c2c1N 1772611930 CSYSPTPSYIDSFZ-LJAQVGFWSA-N 445.639 4.927 0 1 IJAF Cc1cccc(-c2nn(CC(=O)Nc3ccccc3)cc2-c2ccc3nsnc3c2)n1 1857594443 SGRUFRVQDUAMQS-UHFFFAOYSA-N 426.505 4.564 0 1 IJAF O=C(NCc1ccccc1)c1cc([C@@H]2CCCCN2C(=O)CCCc2ccccc2)on1 61927027 XCVBUMZMDIIMBO-QHCPKHFHSA-N 431.536 4.681 0 3 IJAF COc1cc(C2=NCCc3ccc(Cl)cc32)ccc1NS(=O)(=O)c1ccc(C)cc1 594857 ONOIJIXHLIYPPY-UHFFFAOYSA-N 440.952 4.851 0 1 IJAF O=C(NCCc1ccccc1F)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccsc1 4081480 AGOWXSFBWSTRMP-FPOVZHCZSA-N 428.916 4.991 0 1 IJAF Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(Br)cc4)c3)cc12 16052570 VLPMRZSKJUTRBQ-IBGZPJMESA-N 437.341 4.645 0 1 IJAF in-vivo CCCc1c(OCc2cc(Br)c(C(=O)O)cc2OC)ccc(C(C)=O)c1O 27899638 YDNNNNAETURJFL-UHFFFAOYSA-N 437.286 4.596 0 1 IJAF O=C(Nc1ccc(Br)cc1)C(Br)(C(F)(F)F)C(F)(F)F 68573989 KXRCOUUMFOUIQC-UHFFFAOYSA-N 428.952 4.646 0 1 IJAF biogenic O=C(NOCc1ccc(Cl)c(Cl)c1)c1cc(Br)c(Br)[nH]1 71333855 CJIDRUVNPIRPGB-UHFFFAOYSA-N 442.922 4.708 0 1 IJAF CCCCNC(=O)c1ccc(CNC(=O)c2coc(-c3ccc4ccccc4c3)n2)cc1 82081867 PEJQEGGPNTXZCB-UHFFFAOYSA-N 427.504 4.955 0 1 IJAF NC(=O)[C@H]1CCCN(c2ncc(-c3ncc(-c4ccccc4)s3)c(-c3ccccc3)n2)C1 82162952 SSFPPIUOTUTOOA-IBGZPJMESA-N 441.560 4.636 0 1 IJAF COc1ccccc1-c1csc(N[C@@H](CCSC)C(=O)NCc2ccc(F)cc2)n1 82195346 NBXHVGZUGBPPQA-SFHVURJKSA-N 445.585 4.808 0 1 IJAF O=S(=O)(c1ccccc1)N(Cc1ccc(OC(F)(F)F)cc1)c1cn2ccccc2n1 167636601 WFXBIQGMVFJHIM-UHFFFAOYSA-N 447.438 4.628 0 1 IJAF C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2nc(-c3cc(O)ccc3F)ccc2F)C1 168124482 FUCDNRWEBGAXAG-ZNMIVQPWSA-N 438.478 4.611 0 1 IJAF N[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3ccc(F)cc3F)n2)C1 168252549 JRBXRMRBIAPYOW-HIFRSBDPSA-N 426.442 4.798 0 1 IJAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc3c(c2[nH]1)CCCC3 586939089 YAZPDHSZVVKHDV-HXUWFJFHSA-N 443.638 4.831 0 1 IJAF Fc1c(F)c(F)c2[nH]c(CSc3nnc(C4CC4)n3Cc3ccccc3)nc2c1F 586966161 IDLZZRTYDVHYQZ-UHFFFAOYSA-N 433.434 4.929 0 1 IJAF N[C@H](Cc1nc2cc(Br)c(F)c(F)c2[nH]1)c1ccc(Br)cc1 586997367 QDAFTWPYYVXRTM-SNVBAGLBSA-N 431.078 4.609 0 1 IJAF FC(F)(F)Oc1cc2nc(CCn3ccc(C(F)(F)F)n3)[nH]c2cc1Br 587117537 DAEIQYQONHUDHA-UHFFFAOYSA-N 443.145 4.682 0 1 IJAF CN1CCN(c2ccc3nc(-c4ccc(-c5cc(C(=O)O)ccc5F)cc4F)[nH]c3c2)CC1 587138244 DRHBPJGMHQDWDN-UHFFFAOYSA-N 448.473 4.625 0 1 IJAF CC(C)(C)c1ccc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c2n1 587158226 UKCLBNMDNCAXDB-UHFFFAOYSA-N 444.308 4.992 0 1 IJAF O=C(O)CCN(CCc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1)Cc1ccccc1 587193859 UKXFBXMLPHHXTC-UHFFFAOYSA-N 441.837 4.634 0 1 IJAF CC(=O)N1CCc2cc([C@]3(C)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)ccc21 587342607 GEBOFBWTYHQVDX-AHWVRZQESA-N 431.463 4.715 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](C)(CN1C(=O)c3ccccc3N/C1=C/Cl)CC2=O 587458343 AJIUFNCOVLQGJF-MTCPJELPSA-N 426.900 4.674 0 1 IJAF C[C@]1(c2ccc(O)cc2Br)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587537778 BFGKSHALJLBFMA-GHTZIAJQSA-N 427.250 4.737 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCCc1ncc(C(F)(F)F)cc12 587555969 MTRGYTTUQLNUAH-UGKGYDQZSA-N 427.378 4.999 0 1 IJAF O=C(O)CCC[C@@]1(c2cc(F)cc(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573358 WBYOHILXDREFQX-URXFXBBRSA-N 440.398 4.782 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3cccc(CO)n3)cc2)N1 587775340 ZHJIHUUZVXGRNR-XMHCIUCPSA-N 427.317 4.766 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1nc(O)c2cnn(C(C)(C)C)c2n1 587859688 HCBLHUBVVLQGAR-UHFFFAOYSA-N 447.326 4.845 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CCCNC(=O)OC(C)(C)C 587865249 YQWFVZAWNOEEPG-UHFFFAOYSA-N 441.450 4.913 0 1 IJAF Cc1csc2ncnc(N3C[C@H](CNCC[C@H]4CCCN4C)C[C@H]3c3ccccc3)c12 653761904 MFCBPEOSHZOUJX-NNWRFLSQSA-N 435.641 4.641 0 1 IJAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@]2(CCCc3ccc(Cl)nc32)N1 963185789 QDZWZCQPZZFNPI-KZULUSFZSA-N 431.241 4.586 0 1 IJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(CC(=O)c1cc(C)ccc1O)c1cccc(F)c1 963607103 IXEMWDIQDJPVFV-XGCWNURASA-N 449.522 4.908 0 1 IJAF O=C(O)c1cc2ccccc2n1S(=O)(=O)c1ccc(OCc2cccc(Cl)c2)cc1 1857636492 QDHAZAAJSGGQDF-UHFFFAOYSA-N 441.892 4.809 0 1 IJAF c1ccc(Oc2cc(Sc3ccccn3)cnc2N=c2nc([C@H]3CCOC3)[nH]s2)cc1 1911584200 ZRCNRJXRDSAWJV-HNNXBMFYSA-N 449.561 4.941 0 1 IJAF COC(=O)CCC(=O)OC[C@@H]1CC[C@]2(C)C(C)=CCC[C@@H]2[C@]1(C)CC[C@H](C)C(=O)OC 2356582679 TUKMOWNZCNYDFA-PBFVHBGSSA-N 436.589 4.851 0 1 IJAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2ccccc2F)cc1 767673 YVVTZKYIQUFFFJ-ZCYQVOJMSA-N 432.495 4.675 0 1 IJAF COc1ccc(OC(C)(C)[C@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c3cccnc3)O2)cc1 13740463 NMPKWSGKXTTWBD-GWLGBLMRSA-N 441.524 4.789 0 1 IJAF O=S(=O)(N[C@H](c1ccccc1)c1cc2ccccc2o1)c1ccc2c(c1)OCCCO2 14129464 KMUUQMAWJDDNPP-XMMPIXPASA-N 435.501 4.662 0 1 IJAF in-vitro CNCCc1ccc2c(c1)[C@@H]1C[C@]3(C)C[C@@H](c4cc(CCNC)ccc4O3)[C@H]1C(C)(C)O2 14557538 VYBLOJHOHMSDQE-BKTBCGHXSA-N 434.624 4.810 0 1 IJAF CC(C)C(=O)N1N=C(c2ccc(C(F)(F)F)cc2)NN=C1c1ccc(C(F)(F)F)cc1 28469377 HEPGDZBYASNABX-UHFFFAOYSA-N 442.363 4.835 0 1 IJAF CC1=NN(c2ccccc2)C(=O)[C@@]12[C@H](C(=O)OC(C)C)C2(c1ccccc1)c1ccccc1 95553792 VWUPNFLUGGSQAP-IGKIAQTJSA-N 438.527 4.963 0 1 IJAF Cc1cc([C@@]2(c3cccc(-c4cncc(Cl)c4)c3)COC(N)=N2)ccc1OC(F)F 118524959 UQLVXWKMSVKVGL-QFIPXVFZSA-N 429.854 4.900 0 1 IJAF in-vitro CN[C@@H](C)C(=O)Nc1ccc2c(n1)CN([C@H](C)CC(C)C)C(=O)N2c1ccc(Cl)cc1 143293002 IWQCYLBUROOEFW-CVEARBPZSA-N 443.979 4.790 0 1 IJAF CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)C12CC3CC(CC(C3)C1)C2 144322125 ONONHWUDSLDMTH-FBCSTPJJSA-N 435.568 4.742 0 1 IJAF COc1ncccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)s2)cc1 169695832 NTSOSZQJPXPQHI-NHCUHLMSSA-N 448.544 4.625 0 1 IJAF CCc1c(/C=C\[P@@](=O)(O)CC(=O)CC(=O)O)n(-c2ccc(F)cc2)c2ccccc12 169728591 ICWRCJKOLUIWHC-QXMHVHEDSA-N 429.384 4.617 0 1 IJAF Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc(CCNC(=O)OC(C)(C)C)cc2)n1 203007448 RXXFXRIQKWRYKA-UHFFFAOYSA-N 449.559 4.940 0 1 IJAF Brc1cccc([C@@H]2C[C@H](c3ccccc3Br)N3NN=NC3=N2)c1 213604237 RCAPLHGMKCGGHB-LSDHHAIUSA-N 435.123 4.941 0 1 IJAF Nc1noc2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5cccc(F)c5)CC4)cc3)c12 299860314 GLNOVGUFOWQGQM-UHFFFAOYSA-N 430.439 4.574 0 1 IJAF O=C(Cc1ccsc1)N1[C@H](c2nc3ccnc(Br)c3[nH]2)C[C@@H]2CCCC[C@H]21 587025965 JKUBORQAACTCBD-IMJJTQAJSA-N 445.386 4.857 0 1 IJAF CNS(=O)(=O)c1cc(-c2nc3cccc4c3c(c2C)-c2ccccc2C4=O)ccc1Cl 587209688 RXJVTCSMHKMARO-UHFFFAOYSA-N 448.931 4.983 0 1 IJAF O=C(O)c1cc(Br)cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587542159 XKMFFOPDPDYBLT-PXNSSMCTSA-N 441.233 4.556 0 1 IJAF CC(=O)n1cc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(C)cnc21 587574460 AZTYMDYLSOVHGH-SQJMNOBHSA-N 428.444 4.587 0 1 IJAF C[C@@H](Oc1ccc2c(c1)CCC2)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656865 SHRZQUVZEHDRRB-OAHLLOKOSA-N 446.453 4.938 0 1 IJAF COc1cccc([C@@]2(C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1N 587705761 MYRKAVWLBJCQLF-HUTHGQBESA-N 433.243 4.519 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)c2ccccc2O)(c2ccco2)N1 587831673 XUUXJHNGDPRMDS-DMZKTXOQSA-N 444.300 4.938 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cncc(Br)c1 587864917 UOCCOVUOKSLZGP-UHFFFAOYSA-N 440.219 4.814 0 1 IJAF O=Cc1c(Cl)c([C@H]2N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc2ccccc12 962642083 QWFRTCAUANDGQV-ICSRJNTNSA-N 449.812 4.893 0 1 IJAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@H](c3c(-c4cccnc4)[nH]c4ccccc34)N12 962664851 KSYBGMGHNYUYFG-LSYYVWMOSA-N 448.526 4.966 0 1 IJAF COc1ccc([C@@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)c(Br)c1O 962705108 JJLAFTYFNMMBEO-BUXKBTBVSA-N 438.362 4.755 0 1 IJAF COc1ccc(NC(=O)c2cc(-c3cncc(Cl)c3)cnc2-c2ccccn2)nc1OC 1772586844 TXHOETDBZMVSQC-UHFFFAOYSA-N 447.882 4.524 0 1 IJAF Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)NCCc2c[nH]c3ccccc23)cc1C 2152227 WMBRJOZBZRKLMT-BUVRLJJBSA-N 427.504 4.508 0 3 IJAF Cc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)c1ccc(Br)o1)CC(=O)N2 2456497 QVKYNUOKDZUYJM-FQEVSTJZSA-N 425.282 4.534 0 3 IJAF COC(=O)c1c(Oc2c(O)cc(C)cc2C=O)ccc([C@@H](CC(C)C)OC(C)=O)c1OC 14694810 IVYIJUUWHCVYGS-HXUWFJFHSA-N 444.480 4.751 0 1 IJAF biogenic C[C@H]1C[C@H](c2c[nH]c3cc(F)ccc23)CCN1CC[C@@H]1OCCc2cc(C(N)=O)ccc21 26494577 ZEJSMIRALRRUAZ-QLODZENZSA-N 435.543 4.678 0 1 IJAF Cc1noc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1 28702752 PHKQJROKJVBZGO-UHFFFAOYSA-N 444.539 4.823 0 1 IJAF O=C(O[C@H]1CCc2ccccc21)c1cc(CO)cc(C(=O)O[C@@H]2CCc3ccccc32)c1 40955080 QFHZJQGJXYVGFZ-PLQXJYEYSA-N 428.484 4.868 0 1 IJAF Cc1nc2c(s1)N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)[C@@H](C1CC1)c1c[nH]nc1-2 45288103 SFJIFYRXCCUSGL-INIZCTEOSA-N 440.472 4.520 0 1 IJAF NC(=S)Nc1cccc(OCCCCCN2CCN(c3cccc4ccccc34)C2=O)c1 45334796 DJPAVPBQKIXDEP-UHFFFAOYSA-N 448.592 4.987 0 1 IJAF NC(=O)c1cccc(Cn2ccc3cc(-c4cc(-c5ccccc5)cc(=O)n4O)ccc32)c1 95562723 ZTHCOUPARGEBHK-UHFFFAOYSA-N 435.483 4.522 0 1 IJAF COc1cc2c(cc1OC)[C@@]1(CO2)C(=O)N(Cc2ccc(Cl)s2)c2ccccc21 103200177 UPWKPDDBARPPBG-QFIPXVFZSA-N 427.909 4.644 0 1 IJAF CCc1cccc(Cl)c1COc1ccc2c(c1)OC[C@@]21CCCN(CCC(=O)O)C1 113581189 PWRJYABXLHOIOZ-DEOSSOPVSA-N 429.944 4.682 0 1 IJAF O=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccc(Cl)cc2F)CC1 215283832 RHIPFTQDBGMMRN-FPYGCLRLSA-N 437.740 4.599 0 1 IJAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 299876210 FGCOVZMKLDYFQH-CBNSFLBGSA-N 444.660 4.946 0 1 IJAF CN(Cc1nc2cccc(OCc3ccccc3)c2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 586928981 PGPOYFVKRFWNLR-UHFFFAOYSA-N 441.940 4.616 0 1 IJAF Fc1cc(Br)c2[nH]c(Cc3csc(-c4ccc5c(c4)OCCO5)n3)nc2c1 587019060 UJQMNNABBVVYHD-UHFFFAOYSA-N 446.301 4.950 0 1 IJAF NS(=O)(=O)c1cccc2nc(/C=C\c3ccc(OCc4cccc(Cl)c4)cc3)[nH]c12 587070520 JKHXHJDHXGMCOY-XFXZXTDPSA-N 439.924 4.613 0 1 IJAF O=S(=O)(NCc1nc2ccc(Sc3ccccc3)cc2[nH]1)c1ccc(F)c(F)c1F 587135997 UTKKFJUYZKYTEL-UHFFFAOYSA-N 449.479 4.610 0 1 IJAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2c(F)cnc(Cl)c2[nH]1 587141939 ZZCDFNNQKVFQCA-CYBMUJFWSA-N 449.310 4.609 0 1 IJAF Cc1c(Br)ccc2nc(C[C@@H](N)c3ccc(Br)cc3F)[nH]c12 587142516 DCRXIPXMWQNNEH-CYBMUJFWSA-N 427.115 4.778 0 1 IJAF Cc1nc(N2CCCCC2)ncc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587346690 SKEXPNGHBZMTPG-BVAGGSTKSA-N 447.510 4.894 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(c1cccc(S(C)(=O)=O)c1)CC2=O 587481294 AYUJBWTZGKNZHT-VWLOTQADSA-N 436.529 4.657 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](CS(C)(=O)=O)(c1ccc(Cl)c(Cl)c1)CC2=O 587487981 OVMVZRFVSIOSFF-FQEVSTJZSA-N 443.348 4.557 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc2ncc(Br)cc2o1 587547731 RCEMPUZVNGBLHJ-WIYYLYMNSA-N 438.233 4.999 0 1 IJAF CCOC(=O)[C@]1(c2cccc3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599749 ZTWVTPJCPMTRHU-WNCULLNHSA-N 440.451 4.966 0 1 IJAF COC(=O)CCC[C@@]1(c2ccc(OC)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587602491 YEDWDHJCODIFKL-BVAGGSTKSA-N 448.471 4.601 0 1 IJAF O=C1c2ccccc2[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccc(O)cc21 587611277 RYPPMVKVEHWMEC-KCWPFWIISA-N 436.419 4.548 0 1 IJAF COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(Br)c1O 587677399 LASOBGIHFRYVFN-VPTHRUTESA-N 445.126 4.689 0 1 IJAF COC(=O)CC[C@@]1(c2ccc(Cl)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587696823 FYIATKNVXTVZAV-ODXCJYRJSA-N 440.740 4.973 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2cc(F)cc(F)c2)(c2cccnc2N)N1 587735200 XDXMGSIQHNNSAT-MQJDWESPSA-N 448.286 4.670 0 1 IJAF CC(C)NC(=O)Nc1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587756969 SZIRTRLAIXSAJR-YEJXKQKISA-N 434.353 4.916 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](Cc2ccccc2)(c2c[nH]c(C(=O)O)c2)N1 587789533 DQTVBJJUYJMSKG-WHEQGISXSA-N 443.316 4.635 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCC3(CC2)C(=O)Nc2ccccc23)N1 587791181 IZLBSGHECLKRCY-MFBUALDNSA-N 429.333 4.782 0 1 IJAF COC(C)(Cc1ccccc1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21)OC 587798247 YYQOPECVHHGPGM-RCDICMHDSA-N 436.365 4.937 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)[C@H]2C(=O)C(C)(C)C 587823292 OWYGGSMEUKYJJZ-DFFZLKDPSA-N 444.344 4.794 0 1 IJAF Nc1ccc(Cl)cc1[C@@]1(c2ccccc2F)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962771028 UOONFDYCUMEWQU-IFMALSPDSA-N 448.847 4.999 0 1 IJAF c1ccc(COc2ccc3[nH]c4c(c3c2)CCN[C@@]4(c2ccccn2)[C@H]2CCCO2)cc1 963831547 HDCVHRHNDYIZHI-VPUSJEBWSA-N 425.532 4.710 0 1 IJAF C[C@@H](c1cccc(NC(=O)c2ccncc2)c1)N1CCC(C(=O)NC2CCCCC2)CC1 1772587140 RUGRAJFGVGVIGX-IBGZPJMESA-N 434.584 4.556 0 1 IJAF O=C(N[C@@H](Cn1ccnc1)C(=O)c1cccc(Cl)c1)c1ccc(-c2ccccc2)cc1 1857601021 BCCBJWABNQCNLU-QHCPKHFHSA-N 429.907 4.885 0 1 IJAF COc1cc(N[C@@H](C)CCCNC(=O)/C=C/c2ccc(OC)c(OC)c2)c2ncccc2c1 1857635252 NLOKUNSNFLHGOB-KSEUIEODSA-N 449.551 4.671 0 1 IJAF CS(=O)(=O)c1cccc(CNC(=O)c2cc(C(F)(F)F)ccc2Oc2ccccc2)c1 1857772194 OLTUXGPOGDTUHV-UHFFFAOYSA-N 449.450 4.831 0 1 IJAF COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CN4CCC(O)CC4)C=C3C)o2)cc1 2356300660 LAHUNLSQGHLDDJ-IMSXRSKXSA-N 439.600 4.599 0 1 IJAF CC(=O)O[C@@H]1C[C@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@]2(C)CCC[C@@](C)(C3CCCC3)[C@@H]12 2356363561 NCUGTTUYUCWMHH-URXOAOSHSA-N 432.601 4.955 0 1 IJAF CC=C(C)C(=O)O[C@@H]1c2c(C)coc2C[C@@H]2CC[C@H](OC(=O)C=C(C)C)[C@@H](C(=O)O)[C@@]21C 2356457433 PLKXEAMWXHMZJS-IHHCROBWSA-N 444.524 4.690 0 1 IJAF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CCC2=C3[C@H](O)[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356509627 WHUHGDKCTXRPAK-GNDFPHNYSA-N 446.672 4.611 0 1 IJAF CC(C)(O)[C@@H]1C[C@@H](O)[C@](C)([C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1 2356861357 UHZACQSZGHKJGJ-UVGAJKLYSA-N 432.645 4.606 0 1 IJAF N#C[C@H](C(=O)Nc1ccccc1)C(=O)c1nn(-c2ccccc2)c2c1CCc1ccccc1-2 597482 XQBPCQZIYSLKGY-QHCPKHFHSA-N 432.483 4.599 0 1 IJAF CN(C(=O)c1ccco1)[C@@H](Cc1ccccc1Cl)C1CCN(Cc2ccncc2)CC1 11791541 WETTVWWXRXFAGM-QHCPKHFHSA-N 437.971 4.924 0 1 IJAF COc1ccccc1N1CCN(CCCCCN2C(=O)c3cccc4cccc2c34)CC1 13531182 YNNABVPDZUANMA-UHFFFAOYSA-N 429.564 4.801 0 1 IJAF COc1c(C(=O)N[C@@H]2CCN(C3CCCCC3)C2)cc(Br)c2ccccc12 13862868 UWMANVFYGMUYDW-OAHLLOKOSA-N 431.374 4.748 0 1 IJAF CCN(c1nc(C)cc(-c2cccnc2)n1)c1c(Br)cc(OC)cc1OC 26004091 HCIZRAKUHNWTIA-UHFFFAOYSA-N 429.318 4.785 0 1 IJAF O=C(Nc1ccccc1C(=O)Nc1ccc(Cl)cc1)c1ccc(-n2ccccc2=O)cc1 29046953 SKRZXXNVXDYSIK-UHFFFAOYSA-N 443.890 4.996 0 1 IJAF O=C1O[C@H]([C@H](O)COc2ccc(Cl)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1 29129149 DPEQAJHRCJASTE-YPAWHYETSA-N 443.858 4.691 0 1 IJAF CCSC(=S)SCC(=O)c1ccc(CC(=O)NCc2ccc(OC)cc2)s1 40413777 QUEZOCXDBQVCED-UHFFFAOYSA-N 439.649 4.570 0 1 IJAF Cc1ccc(NC(=O)c2cc(Br)cc(N3CCC(N(C)C)CC3)c2)cc1F 45168356 COJROKIDMIONLK-UHFFFAOYSA-N 434.353 4.679 0 1 IJAF Cc1ccc(C)c([C@H](CC(=O)c2c(O)n(C)c3ccccc3c2=O)NCc2ccccc2)c1 68591772 SYSUWCIYICCIFK-QHCPKHFHSA-N 440.543 4.965 0 1 IJAF biogenic CC1CCN(C(=O)c2cnc(NCCc3cccc(F)c3)nc2-c2ccc(F)cc2)CC1 82216406 KBDHAXDEHDRJQG-UHFFFAOYSA-N 436.506 4.949 0 1 IJAF Cc1c(CCC(=O)Nc2cccc(C(=O)O)c2)c(=O)oc2cc3oc4c(c3cc12)CCCC4 95583606 LTTVGFZHAGJRQR-UHFFFAOYSA-N 445.471 4.996 0 1 IJAF O=C(Nc1ccccc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2Cc1ccccc1Cl 95894565 IMBONEHMXAVFKI-KMDXXIMOSA-N 433.939 4.721 0 1 IJAF CC(=O)N[C@@H](C)c1ccc(OC2CN(c3ccc4oc(-c5ccccc5)nc4c3)C2)cc1 96172860 MWWXPNSNSKMOCG-KRWDZBQOSA-N 427.504 4.960 0 1 IJAF COc1ncccc1[C@H]1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(Br)cc1 96177217 JCWBTVPDEBKHMV-KRWDZBQOSA-N 441.329 4.623 0 1 IJAF CC(C)OC(=O)[C@H]1[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@H]2CC[C@H]1N2C 100855997 VQGZQBKAHKWBNQ-BXXSPATCSA-N 429.507 4.874 0 1 IJAF COc1cc(OC)c(/C=C2\C=C(Cc3ccc(Br)cc3)C(=O)O2)c(OC)c1 103168842 VDXRSHGRWWIPPC-LICLKQGHSA-N 431.282 4.542 0 1 IJAF C=CC(=O)N1CCc2c(sc3ncnc(Nc4ccc(Br)c(C)c4)c23)C1 103297807 KWCKYCVYQBCQEN-UHFFFAOYSA-N 429.343 4.577 0 1 IJAF C[C@H](C(=O)NCc1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)c1ccc2c(c1)OCO2 113487413 YXHXJRREXLTTIW-HNNXBMFYSA-N 439.943 4.972 0 1 IJAF CCC1(O)CC(N)(c2ccc(-c3nc4n(c3-c3ccccc3)COc3ccncc3-4)cc2)C1 169703883 KTVVTSJFHWCMMT-UHFFFAOYSA-N 438.531 4.718 0 1 IJAF COc1cc(N[C@@H](C(=O)c2c[nH]c3ccc(CCO)cc23)c2ccccc2)cc(OC)c1 218370744 LFYQTPUWTDEVTN-RUZDIDTESA-N 430.504 4.756 0 1 IJAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3c(C)cnc(Cl)c3[nH]1)C(=O)OC2 586916277 XLCJKZBLRUBCPB-VZUCSPMQSA-N 441.915 4.734 0 1 IJAF Brc1ccc([C@@H](c2nc3cc(Br)cnc3[nH]2)N2CCCC2)cc1 586985532 NVKQKVDTIRNEJJ-HNNXBMFYSA-N 436.151 4.668 0 1 IJAF CCS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccc(OC)cc4F)cc3F)[nH]c2c1 587153038 UYCRIAZBFVRYTP-UHFFFAOYSA-N 428.460 4.977 0 1 IJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](C)Oc4ccc(F)cc4)[nH]c3c2)cc1 587168395 HYMAUWBMZUAVAR-AWEZNQCLSA-N 441.484 4.651 0 1 IJAF COC(=O)C[C@]1(Cc2ccccc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587329771 FJYMTPIXWLDCCW-NOZRDPDXSA-N 438.426 4.574 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](c1cccc(OC)c1)([C@@H](CC)C(=O)OCC)CC2=O 587482993 SUODEBVYCDSGFT-CPJSRVTESA-N 426.509 4.803 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCOc1c(Br)cccc12 587546120 OAINRLFLOBTANU-XMSQKQJNSA-N 439.261 4.794 0 1 IJAF CC(C)(C)OC(=O)N1CCCC[C@H]1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587587849 ONAHWDUJIBSMQT-DKZVUGQWSA-N 425.481 4.512 0 1 IJAF Cc1nn2c3ccccc3n(C)c2c1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587589524 XPVBPHKKKQYJEK-BKMJKUGQSA-N 439.471 4.717 0 1 IJAF COC(=O)C[C@@]1(c2cccc3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587592742 JXTZXMRHOUUHRT-SQHAQQRYSA-N 440.451 4.966 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(C=O)c2Br)N1 587675719 CTFQTSOWZWINPQ-XLFHBGCDSA-N 427.111 4.787 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(NC(=O)C(F)(F)F)cc2)N1 587710029 PZARHNORBAMAHS-XTZNXHDOSA-N 445.254 4.887 0 1 IJAF COCCOc1cccc(F)c1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587715980 CUTDEWBMWZQPIY-MPBGBICISA-N 426.301 4.550 0 1 IJAF COc1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1cccn1 587756842 FWLAGESBQGZPDK-JLCFBVMHSA-N 444.348 4.639 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1nnc(O)c2ccccc12 587859504 XCRAGLRDHUXKBH-UHFFFAOYSA-N 429.263 4.593 0 1 IJAF C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)cc1 587875318 JICKZUXZROHFFX-IYBDPMFKSA-N 449.482 4.652 0 1 IJAF CCOC(=O)c1cc(OCC)n(CC2CCN(Cc3ccc(F)cc3)CC2)c1OCC 587946972 OXKQXKFJALGKCC-UHFFFAOYSA-N 432.536 4.514 0 1 IJAF COc1ccc([C@]2(c3cccs3)c3cccc(F)c3CCN2[C@H]2CCSC2)cn1 962719402 VULGBNJVZPCICZ-GAJHUEQPSA-N 426.582 4.946 0 1 IJAF CC[C@@H]1Cc2cc(O)ccc2-c2c(OC)cc3c(c21)C[C@@H](O)[C@H](c1ccc(O)c(OC)c1)O3 2356600807 ZOKGSPTXCVIQHH-QQJDCCMMSA-N 448.515 4.869 0 1 IJAF Cc1c([C@H](C)[C@@H]2[C@H](O)C[C@H](C)CN2O)ccc2c1C[C@@H]1[C@@H]2CC=C2C[C@@H](O)CC[C@@]21C 2356848813 PIYKFSBLLKVOPG-ZKNKGSAOSA-N 425.613 4.696 0 1 IJAF O=C(NCc1ccc(Cl)c(Cl)c1)c1cc([C@@H]2CCCCN2C(=O)OCCF)on1 61903432 UIGIWOZAMIBGLP-INIZCTEOSA-N 444.290 4.545 0 3 IJAF COc1ccc(NC(=O)[C@@]2(C)Cc3c(-c4cccc(C(F)(F)F)c4)ccnc3O2)cn1 61906089 IIHNYQXFLQRCAS-OAQYLSRUSA-N 429.398 4.503 0 3 IJAF O=C(NCCc1ccc(F)cc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccsc1 772111 RHPMOBIHIDEUTE-PZJWPPBQSA-N 428.916 4.991 0 1 IJAF COc1cc(OC)c2c(c1)ncn2C/C=C1\c2ccccc2COc2ccc(C(=O)O)cc21 13727148 ZIHLNOJDHHVVRG-AWQFTUOYSA-N 442.471 4.776 0 1 IJAF COc1ccc2c(OCc3ccccc3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2 43070139 POBSTOMRFPMGLR-UHFFFAOYSA-N 442.491 4.675 0 1 IJAF NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)[nH]c(C(=O)c2c(F)cccc2F)c1N 45336306 HNWZKSBXLQWJOE-UHFFFAOYSA-N 433.414 4.664 0 1 IJAF O=C(Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12)c1ccc(Cl)cc1 63539994 QATMNAAQTUISJK-UHFFFAOYSA-N 428.883 4.775 0 1 IJAF Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C[C@@H](O)COc1ccc(Cl)cc1 72178143 PDFAUYXBJDPBCE-HXUWFJFHSA-N 448.394 4.727 0 1 IJAF CCCCOCCOC(=O)[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(C)C 82082575 XOHUSUAALVCSNE-GOSISDBHSA-N 438.977 4.578 0 1 IJAF O=C1CSC(N2N=C(c3cccc(F)c3)C[C@H]2c2cc3cc(F)ccc3nc2Cl)=N1 95572558 MWMWNROGRSQSKR-SFHVURJKSA-N 442.878 4.947 0 1 IJAF Cc1c(CC(=O)Nc2ccc(C(=O)O)cc2)c(=O)oc2cc3oc4c(c3cc12)CCCC4 95581089 GWEYXJIVRBCQKT-UHFFFAOYSA-N 431.444 4.606 0 1 IJAF C[C@H](Nc1ncnc2c1CN(c1ccc(Cl)cn1)CC2)c1ccc(C(F)(F)F)nc1 114996412 VCVJHUNWPOOPQN-LBPRGKRZSA-N 434.853 4.675 0 1 IJAF CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@H](O)C[C@@]21CO 135625488 IGCWUTPKIZYENF-UCAWZLPDSA-N 448.688 4.549 0 1 IJAF COc1ncccc1-c1csc2ncnc(N3[C@H]4CC[C@H]3CC(CNC3CCC3)C4)c12 146506914 VIXJMKGIAXTRNN-ROUUACIJSA-N 435.597 4.651 0 1 IJAF NC1=N[C@](CF)(c2cc(Nc3nccc4cc(Cl)cnc34)ccc2Cl)[C@H]2C[C@H]2O1 220653537 GARKZCAOFKZGBJ-YYFZDKIDSA-N 432.286 4.578 0 1 IJAF Oc1c(Br)ccc2nc(/C=C\c3cc4c(cc3Br)OCO4)[nH]c12 586998792 OOFBMNGECPSMHJ-RJRFIUFISA-N 438.075 4.693 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](C)CC(=O)c3ccc(Cl)cc3)[nH]c2c1 587068866 DYQZXPKBSCBVKQ-AWEZNQCLSA-N 433.961 4.623 0 1 IJAF COC(=O)c1cc(Br)c2[nH]c(-c3cn(-c4ccc(Cl)cc4)nc3C)nc2c1 587077229 SBCHLUFGIWECBR-UHFFFAOYSA-N 445.704 4.927 0 1 IJAF CC(C)(C)OC(=O)N1C[C@@H](c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)C(F)(F)C1 587132502 RJXCGDVERNYAHX-INIZCTEOSA-N 427.451 4.764 0 1 IJAF CN[C@@H](c1cccnc1)c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 587220553 CZEXNKYZFGPLIS-SFHVURJKSA-N 443.404 4.677 0 1 IJAF O=C(c1ccc(C(F)(F)F)c(F)c1F)c1c(CO)oc2cc(Br)cnc12 587276678 QWTJPUHISHQQGC-UHFFFAOYSA-N 436.130 4.611 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1cnc(Br)c4nc(C(C)(C)C)oc14)[C@@H](C2)C3=O 587419715 YIICRTSVUHMOAD-APPDUMDISA-N 443.297 4.780 0 1 IJAF COc1cc2c3c(c1)O[C@@]1(C=C(c4ccc(OC)c(OC)c4)Oc4ccccc41)[C@@H](C2)C3=O 587453339 NRWNEVUSQVVKSI-UZTOHYMASA-N 442.467 4.789 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2cccc(OC)c2Oc2cc(O)cc(O)c21 587488326 PWRRJQACPWYZSU-RUZDIDTESA-N 434.444 4.779 0 1 IJAF C[C@]1(c2cc(N3CCCCC3)ccc2N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587597118 URDWUFBKCFJPNM-JYFHCDHNSA-N 430.504 4.842 0 1 IJAF CSc1ccc([C@@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587610563 CPUNOHXEMXQWIR-ZJSXRUAMSA-N 436.485 4.836 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]c3ncc(Br)cc23)N1 587684895 QKOIHJKAKFOYNU-BCTVWOGZSA-N 439.126 4.851 0 1 IJAF COc1ccc([C@@]2(C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587708656 CVSGZZBCIBFROQ-XTZNXHDOSA-N 448.254 4.946 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccc(N)c(N)c2)N1 587744874 CXJDTVDHANDEPX-WHEQGISXSA-N 426.333 4.579 0 1 IJAF C[C@@H]1N(C(=O)OC(C)(C)C)CCC[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587769133 XENDLEDFNYHQDQ-MTJIALIYSA-N 427.358 4.737 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(C(=O)OC(C)(C)C)CC23CC3)N1 587776243 VTYOODZEGCAZKZ-ASSNKEHSSA-N 439.369 4.739 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(C(=O)OC(C)(C)C)CC23CC3)N1 587777072 YYWCKFHVMGDFTK-YEJXKQKISA-N 439.369 4.739 0 1 IJAF COC(=O)c1ccc2c(c1)CCCC[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587805979 IEDIBRWAFRNYSZ-MCMMXHMISA-N 432.333 4.879 0 1 IJAF CCCCCn1nc(C(=O)n2nc(-c3cccc(F)c3)cc2OCC)c2ccccc2c1=O 587872653 PSSBZFKOIOVKLL-UHFFFAOYSA-N 448.498 4.677 0 1 IJAF Cc1ccnc([C@@]2(c3cccc(F)c3)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1 962701644 GWWUMXHTKLJCOB-UGKGYDQZSA-N 448.391 4.578 0 1 IJAF CN1C(=O)C[C@@H]2CN[C@@]3(c4cccc1c42)[C@@H](C(=O)c1ccccc1)[C@H]1CC[C@@]3(C)C1(C)C 963022169 HYJWDHYVHQRONC-DWCLGEOGSA-N 428.576 4.890 0 1 IJAF Cc1c(O)ccc2c1[C@@](c1cnc3ccccc3c1)(c1ccccc1Cl)N[C@H](C(=O)O)C2 963526225 NVRSDQXLGLOBRV-BKMJKUGQSA-N 444.918 4.793 0 1 IJAF O=C(N[C@@H](Cn1ccnc1)C(=O)c1ccccc1F)c1ccc(-c2ccccc2)cc1F 1857589127 SMMXVWAWPRYHCU-QHCPKHFHSA-N 431.442 4.510 0 1 IJAF Cc1ccc(S(=O)(=O)N(C)C(=O)N[C@H](C)c2ccccc2OCc2ccccc2)cc1 1857634308 WDHISUTWWPGLGS-LJQANCHMSA-N 438.549 4.665 0 1 IJAF COc1cc(Nc2nc(Nc3ccc4c(ccn4C)c3)nnc2Cl)cc(OC)c1OC 1911572401 FJXJSFSPUOZXTJ-UHFFFAOYSA-N 440.891 4.530 0 1 IJAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CCC5=C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]1(O)[C@H]2C 2356707399 VTMXTUBZCBSORC-WGVCLDRHSA-N 430.629 4.829 0 1 IJAF O=C(NCc1ccc(F)cc1)c1cc([C@@H]2CCCCN2C(=O)c2ccc(Cl)cc2)on1 61929454 PWAGPGLTMHKYAX-FQEVSTJZSA-N 441.890 4.765 0 3 IJAF Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3[C@@H](C)[C@@H]2CC(=O)c2ccccc2)cc1 61958995 SNOAMEVYSAFJAC-NPQJFTIFSA-N 437.605 4.939 0 3 IJAF CCOC(=O)C1=C[C@@H](CC)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1cccc(Cl)c1 72141100 ASDKDSQDNXQZBX-NQIIRXRSSA-N 433.957 4.662 0 3 IJAF Cc1nc2cc(C(=O)N3CCN(C(=O)OCc4ccccc4)CC3)ccc2n1C1CCCC1 203474934 GLAVSAVNOFIVLZ-UHFFFAOYSA-N 446.551 4.554 0 3 IJAF CCCCNC(=O)c1c(-c2ccc(F)cc2)noc1-c1ccc(OC)c(OC)c1OC 2478178 WQZDWRAEKOCXJY-UHFFFAOYSA-N 428.460 4.703 0 1 IJAF O=C(c1ccc(F)cc1)C1CCN(CCc2ccc(I)cc2)CC1 13473854 CHWGPAKCKQJKJN-UHFFFAOYSA-N 437.296 4.568 0 1 IJAF c1ccc(-c2nnc3c4c(c(OCc5ccc6c(c5)OCO6)nn23)C2CCC4CC2)cc1 13610359 QOWPSDYKJZUIJJ-UHFFFAOYSA-N 426.476 4.854 0 1 IJAF CN(CCOc1ccc(-c2cccc(Cl)c2)cc1C(=O)c1cccs1)CC(=O)O 28958283 XPLJBOAKCDPYPJ-UHFFFAOYSA-N 429.925 4.695 0 1 IJAF COc1ccc(COC[C@@H](Cn2ccnc2)OCCCCCCC(C)(C)C(=O)O)cc1 29485144 FTDUSELGSKYTFQ-JOCHJYFZSA-N 432.561 4.555 0 1 IJAF CCN(C)[C@@H]1CCN(C(=O)c2ccc(Cn3c(-c4ccccc4)nc4ccccc43)cc2)C1 45365412 RMWZNHNQKCWGGE-XMMPIXPASA-N 438.575 4.918 0 1 IJAF CO[C@]1([C@@H]2CSC(=O)N2C)C[C@H]2C[C@@H](CC[C@H](C)/C=C/C=C/CC/C(C)=C\C(=O)O2)O1 64532235 DELQCWMNIIUJIV-SRGWSDEVSA-N 449.613 4.856 0 1 IJAF O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1)c1cc2ccccc2cn1 71416603 DPPOFZZLENMSRZ-SANMLTNESA-N 449.510 4.801 0 1 IJAF CCOC(=O)c1ccc2oc(CSc3nnc(CNc4ccccc4)n3CC)nc2c1 84690716 WKPXBRXYHLEYBZ-UHFFFAOYSA-N 437.525 4.520 0 1 IJAF CCOC(=O)C1=CN(c2ccc(OC)cc2)C=C(C(=O)OCC)C1c1ccc(Cl)cc1 95596130 OPDVPIHZSFXKRR-UHFFFAOYSA-N 441.911 4.846 0 1 IJAF Cc1ccccc1S(=O)(=O)N1[C@@H](c2ccc(Cl)cc2)C(C(=O)O)=C[C@H]1C(C)(C)C 137759967 DJVVVWFFTGRCKY-PMACEKPBSA-N 433.957 4.820 0 1 IJAF O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)N/N=C/c1ccc(Cl)cc1 146457229 YKLTWWFUNOZUMD-VULFUBBASA-N 432.863 4.643 0 1 IJAF O=C(Nc1ccc(Cl)cc1)c1ccc(O)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 169310047 SDTXIFDFMOFTKW-UHFFFAOYSA-N 437.304 4.752 0 1 IJAF CC(C)(C)c1cc(/C=C/c2ccccc2)cc(C(C)(C)C)c1OC[C@H](O)CNCCO 169318819 LTOCCKUEYXFNTG-CHHLAKQQSA-N 425.613 4.774 0 1 IJAF COc1cc2c(c(OC)c1OC)[C@]1(c3ccccc3)CCCC[C@@H]1[C@H]2NC(=O)C(F)(F)F 195380400 MYVXRWZWNSSKHO-ICPLQIHGSA-N 449.469 4.922 0 1 IJAF Cn1cnc2ccc(-c3cccc(OC[C@H](O)CN4CCc5ccccc5C4(C)C)c3)cc21 220904689 OAPBMLZXOCHISC-HSZRJFAPSA-N 441.575 4.773 0 1 IJAF Fc1cnc(Br)c2[nH]c(/C=C/c3cc4c(cc3Br)OCO4)nc12 586998793 OQNRGGWGVVKJRT-OWOJBTEDSA-N 441.054 4.521 0 1 IJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3cc(OC)c(F)cc3[nH]2)c1 587047967 DLBDWZXHDXEYQW-UHFFFAOYSA-N 432.883 4.674 0 1 IJAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccc(Br)nc4[nH]3)c(F)c2)c1 587147505 QXNUTJXPRULOEO-UHFFFAOYSA-N 442.244 4.900 0 1 IJAF Cc1c(Br)cnc2[nH]c([C@H](C(C)C)N(C)C(=O)OCc3ccccc3)nc12 587197740 LYTWTISWCXWGCS-KRWDZBQOSA-N 431.334 4.995 0 1 IJAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3cccc(OCc4ccccc4)c3[nH]2)cc1 587228748 QRYGUKWWPQGJAI-UHFFFAOYSA-N 444.491 4.640 0 1 IJAF COc1cc2c3c(c1)O[C@]1(C[C@@H]4CCC[C@H](C1)N4C(=O)OCc1ccccc1)[C@@H](C2)C3=O 587443199 LLSQCVUOVPFBDH-BYXPDZEBSA-N 433.504 4.535 0 1 IJAF CCCc1c(O)ccc2c1O[C@](CC(=O)OCC)(c1cc(F)c(F)c(C)c1F)CC2=O 587465342 HVJSHMJKFBVVBU-HSZRJFAPSA-N 436.426 4.884 0 1 IJAF C[C@]1(c2cc(Br)ccc2N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587539815 KAXXMFBTPSXCAM-GHTZIAJQSA-N 426.266 4.614 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)C(F)F)(c2ccc(F)cc2)N1 587721846 QKQLMECFVBYIPG-GIGQVBGESA-N 430.239 4.729 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccncc2NC(=O)OC(C)(C)C)N1 587741026 FVBBRSWQSIAWAF-ADLMAVQZSA-N 436.325 4.954 0 1 IJAF Cc1c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2n1CC(=O)O 587752406 DAYWNNWIIZZSDV-WSVYEEACSA-N 431.305 4.560 0 1 IJAF COCCCOc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OC 587792828 LPABMGDBZJLXLX-ASSNKEHSSA-N 438.337 4.636 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@H](C)Oc2ccc3ccc(=O)oc3c2)N1 587845148 YWMYCNMHAJBJDP-GIYNXVAASA-N 446.316 4.912 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc2nc([C@H](Cc3ccccc3)c3ccccc3)[nH]c2c1 587955498 LAPHYPUUMJTXJB-JOCHJYFZSA-N 433.577 4.968 0 1 IJAF N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cn(C(=O)OCc3ccccc3)c3ccccc23)cc1 653758352 YJZRGYKZHFUFLQ-JTHBVZDNSA-N 425.488 4.893 0 1 IJAF C[C@H](NC(=O)N(C)C)c1ccc(CN2CCc3cc(OC[C@H]4CC4(F)F)ccc3C2)cc1 1772647068 SKUFLEFUISAJIZ-HTAPYJJXSA-N 443.538 4.611 0 1 IJAF Cc1ccc(S(=O)(=O)Nc2cc(OCc3nnc(C)o3)cc3c2[nH]c2ccccc23)cc1 1857544715 KUZPJTSMDIIDML-UHFFFAOYSA-N 448.504 4.701 0 1 IJAF CN(C)c1ccc(N2C(=O)CN(Cc3ccc(F)cc3C(F)(F)F)C2=S)cc1Cl 1857753356 HHESAUXSDKGUTK-UHFFFAOYSA-N 445.869 4.698 0 1 IJAF O=C(NCc1ccccc1)[C@@H](C1CC1)n1c(=O)c(-c2cc3ccccc3[nH]2)nc2ccccc21 95566757 MQEIHMWHMRXADQ-AREMUKBSSA-N 448.526 4.812 0 3 IJAF O=C(N[C@H]1CCCC[C@H]1O)c1c(-c2ccccc2F)noc1-c1ccc(Cl)cc1F 775040 LUIMEAGUVARNML-ZWKOTPCHSA-N 432.854 4.974 0 1 IJAF COc1ccc(-n2c3cssc-3c(NC(=O)c3cc(F)cc(F)c3)c2=O)c(OC)c1 3817912 DCKFWTDOICMFOY-UHFFFAOYSA-N 448.472 4.613 0 1 IJAF CCCCCCC1=NO[C@@H](c2cccc3ccccc23)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4216254 VDPWTGVAXQEPIS-OPXMRZJTSA-N 435.568 4.591 0 1 IJAF COc1c(OC)c([C@H]2C(=O)Nc3ccccc32)c(OC)c(OC)c1-c1c[nH]c2ccccc12 13373933 PIDRCQPDGNKKGN-IBGZPJMESA-N 444.487 4.953 0 1 IJAF biogenic COc1ccc(-c2cc(OC(C)=O)c(-c3ccc(OC)cc3)c(OC(C)=O)c2OC)cc1 14721747 LDYTYKSLRKMUJI-UHFFFAOYSA-N 436.460 4.897 0 1 IJAF biogenic NCc1cccc(C2CCN(C(=O)c3cn(C(=O)c4cccs4)c4ccccc34)CC2)c1 28476885 ZSAGRGVSQBYUNU-UHFFFAOYSA-N 443.572 4.870 0 1 IJAF C[C@@](O)(c1ccc(N(CC2CC2)S(=O)(=O)c2ccccc2Cl)cc1)C(F)(F)F 34891907 QLJXFVLMELKUIH-GOSISDBHSA-N 433.879 4.715 0 1 IJAF CCC(CC)(CNC(=O)C1CCN(CCOc2ccccc2)CC1)c1ccc(F)cc1 72113372 SYCQMNFVAMOPJZ-UHFFFAOYSA-N 426.576 4.791 0 1 IJAF COc1ccc(-c2nc3c(NCc4cccs4)ncnc3n2CCc2ccccn2)cc1 82190020 FKZUFDQWZKKMPF-UHFFFAOYSA-N 442.548 4.813 0 1 IJAF CC(C)(NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1)c1ccccc1 95591031 MYJHWKVYBXICEA-BJKOFHAPSA-N 436.983 4.567 0 1 IJAF NC(=O)[C@@H]1CCCN1c1nc(-c2ccc(Oc3ccc(F)cc3)cc2)c2ccccc2n1 115759625 VVNDFKHXAQQSPP-QFIPXVFZSA-N 428.467 4.682 0 1 IJAF CCc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1[nH]c(COC)nc1C 141913923 ILHCCISWUJNJGL-UHFFFAOYSA-N 442.563 4.985 0 1 IJAF O=C(Cn1cccn1)NCc1cnc(Oc2ccc3c(c2)CC[C@H](c2ccccc2)O3)s1 145464622 SKFNEFCUIPOFGW-OAQYLSRUSA-N 446.532 4.515 0 1 IJAF Cc1cnc(NC(=O)c2cc(Oc3ccc(C(=O)N(C)C)cc3)c3cc(C)oc3c2)cn1 169329200 NYIISPFIDBWYIS-UHFFFAOYSA-N 430.464 4.586 0 1 IJAF C[C@@H]1c2nc(NC(=O)NCc3ccccc3)sc2C[C@]2(C)CC[C@@H]3[C@@H](C)C(=O)O[C@H]3[C@H]12 169361547 HAYLXMJXGUPQAZ-QNCQXMDSSA-N 439.581 4.718 0 1 IJAF CC1=Nc2ccnn2[C@H](c2ccc(Cl)c(Cl)c2)[C@H]1c1ncnn1CC(F)(F)F 169729627 ICSKYVLYJWLXOK-LSDHHAIUSA-N 429.233 4.823 0 1 IJAF COCCc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204171772 CPKUIFWHMVMECW-UHFFFAOYSA-N 443.551 4.776 0 1 IJAF Cc1nn(C(C)C)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O 220201752 XFGHSUSRHXWNEX-GOSISDBHSA-N 431.323 4.528 0 1 IJAF COc1ccc(-c2cc3c4c(I)cccc4n(C(C)=O)c3nn2)cc1 299826840 NQODIONUTOHMTB-UHFFFAOYSA-N 443.244 4.525 0 1 IJAF CCCOC(=O)c1ccccc1NC(=O)c1ccc(OC(=O)C(C)(C)C(F)(F)F)cc1 299856548 JROXMUKXHVGXGD-UHFFFAOYSA-N 437.414 5.000 0 1 IJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c1 586889052 KVUAOLWCQINDFW-NKDADTEFSA-N 437.565 4.840 0 1 IJAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3cnc4ccccc4c3[nH]1)C(=O)OC2 586915459 NNCAWDNCMRGSKP-ZSOIEALJSA-N 443.503 4.926 0 1 IJAF CCOc1cc2oc(=O)c(-c3nc4cc(C)c(OC)cc4[nH]3)cc2cc1Br 586999195 VFEYJNDLOSEIEQ-UHFFFAOYSA-N 429.270 4.815 0 1 IJAF O=C1C[C@H](Cc2nc3c(Cl)c(Cl)cnc3[nH]2)c2c(Br)cccc2O1 587003825 OKBDWIDJGMXKCR-ZETCQYMHSA-N 427.085 4.663 0 1 IJAF O=C1C[C@H](Cc2nc3ccc(Br)cc3[nH]2)c2c(Br)cccc2O1 587004085 QGOOJMOJKYFPMR-VIFPVBQESA-N 436.103 4.723 0 1 IJAF COC(=O)c1cc2nc(-c3ccc(Oc4ccc(F)cc4Br)nc3)[nH]c2cn1 587160730 CDNQAVNFEFIACI-UHFFFAOYSA-N 443.232 4.500 0 1 IJAF Fc1ccc(-n2nnc(-c3nc4cc(Br)c(F)c(F)c4[nH]3)c2C2CC2)cc1 587167609 ABLQBOOWILEAPS-UHFFFAOYSA-N 434.219 4.868 0 1 IJAF CC[C@@H](C)n1ncc(I)c1-c1nc2nc(Cl)c(Cl)cc2[nH]1 587180227 FJLNXIZRBXWRCZ-ZCFIWIBFSA-N 436.084 4.704 0 1 IJAF CC1=C(c2ccc3nc(-c4cc5ccccc5cc4NC(=O)C(C)C)[nH]c3c2)NNC(=O)C1 587247925 YGMLVNKUFAUMID-UHFFFAOYSA-N 439.519 4.733 0 1 IJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cc(N)cc4ccccc34)[nH]c2c1 587251507 HLHPIFIJKBDYEL-UHFFFAOYSA-N 444.516 4.775 0 1 IJAF C[C@]1(c2ccc(Br)nc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587325811 ZIGQLFYHMUELOF-TZIWHRDSSA-N 428.257 4.963 0 1 IJAF COc1cccc(NC(=O)C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587333674 HWNHYLRYHCOFCX-NOZRDPDXSA-N 435.451 4.686 0 1 IJAF COc1cc2c3c(c1)O[C@](CC1C(=O)CC(C)(C)CC1=O)(c1ccc(C)cc1)[C@@H](C2)C3=O 587448029 XXJCZUIEUBOUOG-CCLHPLFOSA-N 432.516 4.611 0 1 IJAF O=Cc1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1Br 587540784 RACYYMUHFMUAGO-UTKZUKDTSA-N 425.234 4.670 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3CCN(C(=O)OC(C)(C)C)[C@@H]3C2)N1 587765149 BQIMLQQWTJLQQX-INIGYJEHSA-N 439.369 4.737 0 1 IJAF COC(=O)c1ccnc([C@@H]2CCCC[C@]23N[C@H](C)Cc2cc(Br)c(F)cc23)c1 587769940 HCVYKLAFJVUSCH-DHZVRSILSA-N 447.348 4.857 0 1 IJAF COc1ccccc1[C@@H]1CC(=O)C[C@@]2(C1)N[C@@H](C)Cc1ccc(F)c(Br)c12 587804191 AEKSKNLGCLFPHK-ZIACGZRISA-N 432.333 4.863 0 1 IJAF COc1ccccc1[C@@H]1CC(=O)C[C@]2(C1)N[C@@H](C)Cc1cc(Br)c(F)cc12 587809424 QIPMMKKFFJLLPD-IEROGBPDSA-N 432.333 4.863 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1c(O)cccc12 587836084 ZMAAIICQIQSXNQ-DAOPMYJZSA-N 438.296 4.664 0 1 IJAF COc1cccc2cc([C@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)c(=O)oc12 587840422 JAWQSWKVQZFWBW-WIUDPPPLSA-N 432.289 4.501 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@@H](C)n1nc(C)c(Cl)c1C 587861435 PTMNDSRHOKVIJZ-GFCCVEGCSA-N 426.826 4.946 0 1 IJAF COc1ccc(OC)c([C@]2(c3ccc(C)nc3)c3c(ccc(OC)c3OC)C[C@@H](C)N2C)c1 962634367 UBBQEIOOALXNAQ-DNOBIOAJSA-N 448.563 4.593 0 1 IJAF Cc1cccc([C@@]2(c3ccc(OC(C)C)cc3)NC[C@@H]3CC(=O)N(C)c4cccc2c43)n1 963026856 NJWNFRACXOEUGM-PPHZAIPVSA-N 427.548 4.522 0 1 IJAF COc1cc(OC)cc([C@]2(CC(C)(C)C(=O)O)c3ccc(F)cc3C[C@@H]3CCCN32)c1 963093738 AVSDFBIZYSIIIZ-UQBPGWFLSA-N 427.516 4.608 0 1 IJAF COc1ccccc1OCCNCC[C@@H]1CO[C@H](C(c2ccccc2)c2ccccc2)O1 1857614879 MOASQPGFCMBGLO-KCWPFWIISA-N 433.548 4.627 0 1 IJAF C[C@H](CCCCCCCCCCCCCC=CC(=O)O)O[C@@H]1O[C@H](C)[C@H](O)C[C@@H]1O 2356344475 AUKDJCIZWSIDEC-SWAMLEPWSA-N 428.610 4.960 0 1 IJAF O=C(NCc1ccccc1)c1ccc2c(c1)[C@H](NC[C@@H]1CCCO1)CC1(CCCCC1)O2 789086 XAEAEWLZNPKGNV-LADGPHEKSA-N 434.580 4.912 0 1 IJAF CCCCNc1nc2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)N(CC)CC)[C@H](O)[C@H]1[C@@H]2C 3840567 CGEPVABIQUNBOM-TYNPDJOYSA-N 435.678 4.913 0 1 IJAF biogenic Nc1cccc(SC[C@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)c1 28127643 DQRVOOHZRJYBIQ-IRLDBZIGSA-N 429.973 4.656 0 1 IJAF CCCCOC(=O)N[C@]1(C(=O)Nc2ccc(N(CC)CC)cc2)CCc2ccccc2C1 28350764 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O=c1ncn(Cc2ccc(F)cc2F)c2ccc(Oc3ccncc3C(F)(F)F)cc12 96927619 MHNGWWUQAGJHTR-UHFFFAOYSA-N 433.336 4.929 0 1 IJAF COC(=O)[C@@H]1[C@@H](O[C@@H](c2ccccc2)c2ccc(Br)cc2)C[C@H]2CC[C@H]1N2C 100761063 SPMFHRZZZBQTCP-AANPDWTMSA-N 444.369 4.579 0 1 IJAF CCOC(=O)CCSc1nc2cc(N3C(=O)c4ccccc4C3=O)c(Cl)cc2s1 103202383 QGJDPAADDPJUTA-UHFFFAOYSA-N 446.937 4.796 0 1 IJAF COCCNC(=O)c1ccc(NC(=O)c2cc3c(C)nn(C4CCCCC4)c3s2)cc1 114711547 PAXCHQVEBQRFAT-UHFFFAOYSA-N 440.569 4.540 0 1 IJAF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(N[C@H](C)CC)nc2-c2cccc([N+](=O)[O-])c2)C1 299877934 ICPYIMATAXBKOA-BRWVUGGUSA-N 425.533 4.913 0 1 IJAF O=C1O/C(=C/c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)c2ccccc21 586906735 PEVZEGWUYNNJKY-KPKJPENVSA-N 425.160 4.893 0 1 IJAF COC(=O)c1cc(Br)c(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)[nH]1 586984887 PXMBCHCXSWVNGM-UHFFFAOYSA-N 449.260 4.696 0 1 IJAF Brc1nc(-c2nc3ccc(I)cc3[nH]2)c(C2CC2)s1 587011624 AWOBEQHKTCWIJN-UHFFFAOYSA-N 446.111 4.931 0 1 IJAF Cc1cc(-c2nc3c(Br)cccc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587122975 AMEXFJJDZJHTDR-UHFFFAOYSA-N 434.237 4.562 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1c(-c4cc(C)ccc4OC)nc4ccccn14)[C@@H](C2)C3=O 587436446 RFAXWGQXVSEBDO-QYBDOPJKSA-N 426.472 4.816 0 1 IJAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4c5cc6c(O)nc(O)nc6nc5CC[C@]4(C)[C@@H]3CC[C@]12C 587562412 ZNUVYBKJBOXQDW-PKIMQOHYSA-N 435.568 4.914 0 1 IJAF CC(=O)Oc1cccc2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)nc12 587587343 NUSWGXCUYNDRLE-SQJMNOBHSA-N 427.412 4.569 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(C=O)c2Br)N1 587680152 SPRXLLZTDJQJGQ-HUTHGQBESA-N 427.111 4.787 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(C(=O)OC(C)(C)C)C2(C)C)N1 587770273 SDQFKYYFWCLVDF-FKIZINRSSA-N 427.358 4.737 0 1 IJAF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OC(=O)C(C)C 587804123 AZKNWKLHBRPXDL-YUNKPMOVSA-N 436.321 4.782 0 1 IJAF COc1ccc([C@]2(CCCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587808957 OYDALDTXTBVTGV-ZSEKCTLFSA-N 436.321 4.630 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H]1Cc2c(ccc3ccccc23)O1 587868487 MPJFDCFYUIDHGW-IBGZPJMESA-N 439.393 4.770 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nnc(-c2ccccc2)n1C1CC1 587868972 YQYUTYQCEDKKGJ-UHFFFAOYSA-N 426.402 4.555 0 1 IJAF C[C@@H]1C[C@@H](CNCC[C@H]2CCCN2C)CN1c1ncnc2scc(-c3ccccc3)c12 653679370 FRXUNBFPQRPPPQ-SVFBPWRDSA-N 435.641 4.647 0 1 IJAF Cc1cc2c(cc1F)[C@@H]([C@@H]1NN(c3ccc(C(F)(F)F)cc3)C(=O)N1C(C)C)NCC2 962150263 YTLNFSXENTZTIP-VQTJNVASSA-N 436.453 4.521 0 1 IJAF Cn1cc(C(=O)c2ccc(F)cc2)cc1[C@H]1c2ccsc2CCN1Cc1cccnc1 962998787 VWOKWOAMIXNSAL-XMMPIXPASA-N 431.536 4.999 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(c1cccc(CN2CCC2)c1)c1ccccc1F 963608533 LHQUMLVQDAGWJY-HMILPKGGSA-N 446.566 4.875 0 1 IJAF CC[C@@H](C)n1nccc1[C@H]1c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963841063 GJZMNHCEWLPNFS-RADWXHQJSA-N 427.545 4.888 0 1 IJAF Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2C)n(Cc2csc(N3CCCCC3)n2)c1 1857591955 MCVNSJLQBIYYED-UHFFFAOYSA-N 438.553 4.551 0 1 IJAF COc1ccc2c(=O)c(C)c(-c3ccc(N4CCN(c5ccccc5)CC4)cc3)[nH]c2c1 1857628674 KGIJFMOPRKGCGK-UHFFFAOYSA-N 425.532 4.839 0 1 IJAF COc1ccccc1C(=O)NC[C@@H]1C=C(C)[C@H](Cc2nc3cnccc3[nH]2)C[C@@H]1C(C)C 2356286604 HOJQFZODJMISEX-IRFCIJBXSA-N 432.568 4.794 0 1 IJAF CC(=O)O[C@H](C[C@]1(C)[C@@H](C)CCC(=O)[C@@H]1C)C(C)=CCc1c(O)cc(C)c(C=O)c1O 2356653410 JBDGCQUQTRLHKA-YHXHHITRSA-N 430.541 4.671 0 1 IJAF Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)CC2CCC(C(=O)O)CC2)cc1 3026351 ZXNVUJHADRGTEA-UHFFFAOYSA-N 435.973 4.730 0 1 IJAF Cc1cccc2c1cc(C(=O)NCc1ccnc3ccccc13)n2Cc1cccc(C(=N)N)c1 3831916 SQPDVAHZKMVLQQ-UHFFFAOYSA-N 447.542 4.760 0 1 IJAF CN(C)CCCCCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1 21289309 QAUQFKRIRRUBIU-UHFFFAOYSA-N 429.366 4.675 0 1 IJAF CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CC[C@H](N)C(F)F)c1ccccc1 28818874 RZPQYTXPEIHPIJ-REWPJTCUSA-N 435.465 4.614 0 1 IJAF CC(C)(C)NC(=O)N1CCC(N[C@@H](c2ccc(C(F)(F)F)cc2)c2cncs2)CC1 72103887 RWLCLXAQTRDYMN-SFHVURJKSA-N 440.535 4.813 0 1 IJAF Nc1ccccc1CNC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82074783 QUJYXEVUBWBWNN-UHFFFAOYSA-N 429.320 4.891 0 1 IJAF Cc1ccccc1CNc1ncnc2c1nc(C1CC1)n2CCCCOC(=O)C(F)(F)F 82180542 RQPPFHAWVKMWNP-UHFFFAOYSA-N 447.461 4.510 0 1 IJAF CC(C)OC(=O)[C@@H]1[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@H]2CC[C@H]1N2C 100912970 VQGZQBKAHKWBNQ-LUKWVAJMSA-N 429.507 4.874 0 1 IJAF CCCCC(=O)N1CC=C[C@@H](c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)[C@H]1C 101856205 GAORUOWJQKTBFH-DVECYGJZSA-N 438.543 4.881 0 1 IJAF Cc1nnc2c3ccccc3c(-c3cc(Cl)cc(NS(=O)(=O)c4ccccc4)c3)nn12 103240712 GJBICQWMCCGIGR-UHFFFAOYSA-N 449.923 4.707 0 1 IJAF O=C(CC1CCCC1)N1CCC(Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 166935539 INDKCPHMHHKBSK-UHFFFAOYSA-N 448.567 4.579 0 1 IJAF O=C(OCc1ccccc1)N1CCC(N(C(=O)c2ccc(-c3cnco3)cc2)C2CC2)CC1 223644855 NDUYIGWJKCPCSQ-UHFFFAOYSA-N 445.519 4.747 0 1 IJAF O=S(=O)(CCc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1)c1ccc2c(c1)CCC2 586920552 MMSXSCKLTAYUAY-UHFFFAOYSA-N 444.862 4.620 0 1 IJAF Cc1nc2cccc3c2c(c1[C@@H](c1ccc(O)cc1)[C@@H]1C(=O)Oc2ccccc2C1=O)CC3 587216954 RQYHRYPWHJDNOX-FTJBHMTQSA-N 435.479 4.897 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1ccc(Oc4ncc(Br)cn4)cc1)[C@@H](C2)C3=O 587418276 OIWBNMBRDDUNQZ-JXFKEZNVSA-N 439.265 4.529 0 1 IJAF O=C(COc1ccccc1Cl)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587653894 NQFUTTADFFMWPP-UHFFFAOYSA-N 426.806 4.714 0 1 IJAF CC(=O)c1ccc(O[C@@H](C)C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1 587657939 DWBHULVJUJRRSE-INIZCTEOSA-N 430.435 4.513 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(SCC(=O)O)c(F)c2)N1 587726576 XUKMJQUUIPRMOM-GIGQVBGESA-N 442.325 4.702 0 1 IJAF COc1cccc([C@@]2(c3ccc(CN4CC=CC4)cc3)NCCc3cc(C)c(F)cc32)c1 962095626 VVKZQWYDIGPHSV-MUUNZHRXSA-N 428.551 4.952 0 1 IJAF COc1ccc([C@@]2([C@@H]3CCCN3C(=O)OC(C)(C)C)NCCc3cc(C)c(F)cc32)cc1 962300193 PHWZENHXQVDANE-JYFHCDHNSA-N 440.559 4.932 0 1 IJAF CCn1c(C)cc([C@H]2c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c1C 962641724 YGVPZUCUXUDAKZ-VXKWHMMOSA-N 440.540 4.663 0 1 IJAF COc1ccc2c(c1OC)[C@@]1(C=C(c3cccc(O)c3)Oc3cc(O)ccc31)N(C)[C@H](C)C2 962645395 ZPAGLRMVOVOYBH-JWIGPWBQSA-N 445.515 4.669 0 1 IJAF CCCCNC[C@]1(c2ccc(O)cc2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962949144 BNRWUJJCMXDMJM-XMMPIXPASA-N 448.529 4.696 0 1 IJAF Cc1cc2c(cc1O)[C@](c1cc(F)cc(F)c1)(c1ccccc1Cl)N[C@H](C(=O)O)C2 963493780 WZQYCYMXBQLZLR-REWPJTCUSA-N 429.850 4.523 0 1 IJAF CC(=O)N[C@@H](C)c1ccc(CN2CCc3c(ccc(OC(C)C)c3Br)C2)cc1 1772589978 CYOOYNORZQSMNZ-INIZCTEOSA-N 445.401 4.992 0 1 IJAF O[C@H](Cc1ccccc1)CN1CCN(CCSC(c2ccccc2)c2ccccc2)CC1 1772609979 JGNNQJNURHXTCG-HHHXNRCGSA-N 446.660 4.730 0 1 IJAF COc1ccc(-c2cn3cc(C4=CCN(C(=O)c5ccccc5)CC4)ccc3n2)cc1OC 1857558475 JCGQKOXIGPUUPA-UHFFFAOYSA-N 439.515 4.948 0 1 IJAF CCC(CC)(c1ccc(OCC(CO)CO)c(C)c1)c1ccc(OCC(C)(C)O)c(C)c1 1857603519 ZWPROKZMKJOXLV-UHFFFAOYSA-N 444.612 4.539 0 1 IJAF CC=C(C)C(=O)O[C@@H]1C=C(C(=O)O)[C@H](CCC2=CCOC2=O)[C@@]2(C)CCCC(C)(C)[C@@H]12 2356570638 QCMHMJHNLYAUIH-TXNPELCJSA-N 430.541 4.601 0 1 IJAF C[C@@H](OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1CCC(=O)O 6717949 ONQLWMQNKPSBHO-CJFMBICVSA-N 449.591 4.906 0 1 IJAF CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SC)O1 27550550 PZHXKGXMKZOJAJ-CMWHORQMSA-N 436.589 4.568 0 1 IJAF O=C(O)c1c(Sc2ccc3c(c2)OCO3)c2ccccc2n1Cc1ccc2c(c1)OCO2 28770470 LTMNIPISSYOICK-UHFFFAOYSA-N 447.468 4.996 0 1 IJAF CC(C)(C)OC(=O)NCc1noc(-c2c3ccccc3nn2Cc2cccc(Cl)c2)n1 40875779 BBENUWKDKFDICO-UHFFFAOYSA-N 439.903 4.813 0 1 IJAF COc1cc2c(cc1OC)[C@@H](c1ccc(Br)cc1)N(C(=O)NC(C)C)CC2 40949513 LSXIANRFRSVKGU-HXUWFJFHSA-N 433.346 4.532 0 1 IJAF CCOC(=O)C1=C(N)Oc2cc(N(CC)CC)ccc2[C@H]1c1ccc(Br)cc1 66102196 PVBPBIVINMGKQI-LJQANCHMSA-N 445.357 4.553 0 1 IJAF CC1=NN(c2ccccc2)C(=O)[C@@]12[C@@H](C(=O)OC(C)C)C2(c1ccccc1)c1ccccc1 95553794 VWUPNFLUGGSQAP-SQHAQQRYSA-N 438.527 4.963 0 1 IJAF CCS(=O)(=O)[C@H]1CC[C@@](CNC(=O)c2ccc(Cl)cc2Cl)(CC2CC2)CC1 101536319 GPMRNQYEEUEPKN-UKIBZPOASA-N 432.413 4.887 0 1 IJAF C[C@H]1C[C@@H](N)CN(c2ccncc2Nc2cccc3cnc(-c4c(F)cccc4F)nc23)C1 116904415 ODHWZXUUXOFUQZ-DOTOQJQBSA-N 446.505 4.887 0 1 IJAF Cc1cc(S[C@@H]2C(=O)C[C@@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1N 169684452 GIQNBXFSCSHTJB-RCZVLFRGSA-N 441.593 4.949 0 1 IJAF c1ccc2c(Cc3nc(-c4ccc(-c5ccc(N6CCOCC6)cc5)o4)no3)c[nH]c2c1 299837043 OEJDNZSTTMVEMU-UHFFFAOYSA-N 426.476 4.905 0 1 IJAF N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2cccc(OC(F)(F)F)c2[nH]1 587004315 VVMNHHVSEIXKSK-LBPRGKRZSA-N 439.235 4.948 0 1 IJAF O=C(O)c1cc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c2cc1F 587025558 HMGRLGVMWOHHLT-BKTGTZMESA-N 427.501 4.537 0 1 IJAF CC(C)Oc1cc2nc([C@@H]3CSCN3C(=O)C(C)(C)C)[nH]c2cc1Br 587043066 PCXYTARRTFEBTM-AWEZNQCLSA-N 426.380 4.733 0 1 IJAF CCOc1ccccc1[C@](N)(c1nc2ccc(F)c(Br)c2[nH]1)C(F)(F)F 587091911 IJBNCNKEUFMEKR-INIZCTEOSA-N 432.215 4.628 0 1 IJAF Cc1ccc2c3c(cc(CC(=O)Nc4ccc5nc(O)[nH]c5c4)nc13)-c1ccccc1C2=O 587097075 OMDNMYRVQSYZLU-UHFFFAOYSA-N 434.455 4.518 0 1 IJAF Clc1ccc(I)cc1-c1nc2ccnc(Br)c2[nH]1 587182467 GOVPACKTTVMRBX-UHFFFAOYSA-N 434.462 4.645 0 1 IJAF COC(=O)c1ccc(F)c(-c2ccc([C@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2)c1 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4.936 0 1 IJAF COP(=O)(OC)[C@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1ccc(=N)[nH]c1N 1857618987 CCNCABNDVXDTNA-LJQANCHMSA-N 435.505 4.952 0 1 IJAF COC(=O)C[C@]1(C)CC[C@H](C(C)C)[C@H]1c1cc(C)c(Br)c(O)c1C(=O)O 2356406185 PFHVKHJUCDAVBU-QROBEVECSA-N 427.335 4.880 0 1 IJAF COc1ccc(S(=O)(=O)N2CC[C@H]3C[C@H]2c2cc(-c4ccc5c(c4)OCO5)ccc23)cc1 263591059 RXYONSJLBIVLGD-MBSDFSHPSA-N 449.528 4.714 0 3 IJAF CC(C)(C)c1noc(-c2ccc(F)cc2Cl)c1C(=O)N[C@H](CO)Cc1ccccc1 775757 RZNOCYKWXPSMIP-INIZCTEOSA-N 430.907 4.765 0 1 IJAF COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCC1CCN(C)CC1 8662762 KNAJKXGUAHBQTI-UHFFFAOYSA-N 430.911 4.895 0 1 IJAF COc1ccc([S@@](=O)c2ccc([C@@H](C)N3CCN(C4CCCCC4)CC3)cc2)cc1 22447326 YQGXZPSEAUHNIN-PRAQEBQASA-N 426.626 4.873 0 1 IJAF O=C(Nc1nonc1NC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1 45374769 KTXZEAQHXYYZGJ-UHFFFAOYSA-N 444.291 4.612 0 1 IJAF O=C1CS[C@H](c2ccc(O)cc2)N1c1nnc(Cn2c3ccccc3c3ccccc32)o1 53294790 CTVNZFFZJFDRLG-HSZRJFAPSA-N 442.500 4.710 0 1 IJAF O=C1c2ccccc2[C@](O)(c2ccc(Cl)cc2)N1Cc1cccc(Br)c1 66124459 XXDWIKWXHIEZMQ-OAQYLSRUSA-N 428.713 4.952 0 1 IJAF CN1[C@H]2CC[C@@H]1[C@@H](C(=O)Nc1cccc(Br)n1)[C@@H](c1ccc(Cl)cc1)C2 73170004 LEESYDIUWLXOSV-MKSNKDDYSA-N 434.765 4.703 0 1 IJAF COc1ccc2cc([C@@H](O)CCN3CCC(O)(Cc4ccccc4)CC3)ccc2c1Cl 84756897 ATXUZVSWVVGJPF-QHCPKHFHSA-N 439.983 4.995 0 1 IJAF Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(CCC(F)(F)F)CCCCN4[C@H]3CO)cc2)c1 95874595 MGHIWFJUGJUZFB-TZRRMPRUSA-N 432.530 4.839 0 1 IJAF O=C(Nc1ccc(C(F)(F)F)cc1)N1[C@@H]2CNC[C@H]1[C@H]2c1ccc(-c2ccncc2)cc1 100106483 ISGWTRYTPCQSFL-ZBYYUNFXSA-N 438.453 4.739 0 1 IJAF C[C@H](c1ccccc1)[C@@H](C)C(=O)N1C[C@H]2[C@@H](CNc3nc(-c4ccccn4)cs3)[C@H]2C1 101637728 OUPJDRWMKZYPFB-NXIXHYNASA-N 432.593 4.761 0 1 IJAF C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 118936750 NTIXPPFPXLYJCT-WFFAWDASSA-N 436.677 4.525 0 1 IJAF endogenous,in-man CCn1c2ccccc2c2cc(-c3nc4cc(-c5nn[nH]n5)ccc4n3CCOC)ccc21 209498578 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IJAF CCCc1c(O)ccc2c1O[C@H](c1c(F)cc(I)cc1F)CC2=O 587469665 BPXJQBSUPSESAC-INIZCTEOSA-N 444.215 4.934 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CCCC[C@H]1S(=O)(=O)c1ccc(C)cc1)CC2=O 587488962 UCFFLEIZHZFDOC-ISKFKSNPSA-N 428.550 4.774 0 1 IJAF CCOC(=O)CCOc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587594344 GVHHTOMCRPQNBN-JYFHCDHNSA-N 448.471 4.601 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)C(F)(F)F)(c2ccc(O)cc2)N1 587704275 IFDYFFXSMNNMGT-XTZNXHDOSA-N 446.238 4.593 0 1 IJAF COc1ccc([C@@]2(C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)c(OC)c1 587706792 RGTKQVHKLYJSOS-MLCYQJTMSA-N 448.254 4.946 0 1 IJAF COC(OC)c1c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccnc1Cl 587707670 WDUDFTZOFYBNBG-FVMDXXJSSA-N 429.717 4.552 0 1 IJAF COC(=O)c1ccc(-n2c(O)cc(-c3ccc(C(C)C)cc3)c2O)c(O[C@H]2CCOC2)c1 587927487 VHLQBPBTPKLXRW-IBGZPJMESA-N 437.492 4.633 0 1 IJAF COc1ccc2c(c1)[C@@](CCC(C)=O)(c1ccc(C3OCCO3)s1)N(C(C)C)CC2 962091079 LEULPJQSELDNIN-DEOSSOPVSA-N 429.582 4.681 0 1 IJAF CC(C)c1nn(-c2ccccc2)cc1[C@H]1c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962672812 TXHFARCDBJFAME-SHQCIBLASA-N 440.547 4.732 0 1 IJAF COc1ccc(Cl)c2c1CCN[C@]2(c1ccc(OC(C)=O)cc1)c1ccc(F)cc1F 963269001 CWVIIUDSEFJOIY-XMMPIXPASA-N 443.877 4.990 0 1 IJAF CCNC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(Oc4ccccc4)c3)C2)cc1 1772577113 RQBYPXIOFWDAQM-YADARESESA-N 431.536 4.771 0 1 IJAF C[C@H]1CN(CCCOc2ccc3c(c2)NC(=O)CC3)CCN1c1cccc2sccc12 1772621535 QFULDVZQWPDVTC-SFHVURJKSA-N 435.593 4.766 0 1 IJAF COc1ccc(-c2cc3cc([C@@H]4Nc5ccccc5C(=O)N4C)cc(C)c3oc2=O)cc1 1857635177 RWDKPYFVKVENAZ-XMMPIXPASA-N 426.472 4.973 0 1 IJAF CC1=C[C@H](C(=O)c2c(O)ncc(-c3ccc(O)cc3)c2O)[C@H](C=CCO)[C@@H]2C[C@H](C)CC[C@H]12 2356508865 SXNAFBWBFSABTB-KQSFDKENSA-N 449.547 4.841 0 1 IJAF CC(C)(O)[C@@]12CC[C@@](C)(O1)[C@@H]1[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]31C)O2 2356798640 SSWUHYZKGADEQL-BJNCKQMWSA-N 430.629 4.971 0 1 IJAF CCOC(=O)c1cnc2cc(Cl)c(OC)cc2c1N1CCN(c2ccc(F)cc2)CC1 9775690 PFXRELWQFXQHTJ-UHFFFAOYSA-N 443.906 4.539 0 1 IJAF Cc1oc(-c2ccccc2)nc1COc1ccc(CCCCC[C@@H]2OC(=O)NC2=O)cc1 13905529 LDNQTQSVQJIVPS-QFIPXVFZSA-N 434.492 4.967 0 1 IJAF COc1ccc(-c2noc(N)c2-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1 28568024 BRQVWDYNTPKSDT-UHFFFAOYSA-N 432.320 4.912 0 1 IJAF Cc1cc(C(=O)NCC(=O)N[C@@H]2CCCc3ccccc32)cc(C)c1OCc1ccccc1 36410531 FKLPOUDFRUNULX-RUZDIDTESA-N 442.559 4.806 0 1 IJAF O=C1c2ccccc2CCN1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1 40918799 GBECAOYRFRVNTA-UHFFFAOYSA-N 432.395 4.594 0 1 IJAF Cc1ncsc1C(=O)N(Cc1cc(=O)[nH]c2c(F)cccc12)c1cccc(Cl)c1 40950631 UNXUBXXLEVFSIH-UHFFFAOYSA-N 427.888 4.933 0 1 IJAF CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2ccc(C)cc2n1 45316051 GXJWTRQQFNHPOC-UHFFFAOYSA-N 432.915 4.893 0 1 IJAF CCc1c(CN2CCCc3ccccc32)nc(SCC(=O)c2ccc(C)cc2)[nH]c1=O 72176451 BTOPBLQJAJYHTD-UHFFFAOYSA-N 433.577 4.569 0 1 IJAF COc1cc(-c2nc(NCc3ccc(C)o3)ncc2-c2ncc(C)o2)cc(OC)c1OC 82166588 VNBYGPQJNJQNFD-UHFFFAOYSA-N 436.468 4.646 0 1 IJAF Fc1cccc(CNc2ncnc3c2nc(-c2ccccc2)n3CCN2CCCCC2)c1 82181417 AVEBFOQDRDEXIS-UHFFFAOYSA-N 430.531 4.730 0 1 IJAF CCOC(=O)C1=C(Nc2ccc(C(=O)O)cc2)C(=O)N(C2CCCCC2)[C@H]1c1ccccc1 84655364 IIHCXLBWSRAQEP-QHCPKHFHSA-N 448.519 4.530 0 1 IJAF O=C(Nc1ccc(Br)cc1)Nc1ccc(Oc2ncnc3[nH]ncc23)cc1 95588289 ZDABLTOZCXSNEA-UHFFFAOYSA-N 425.246 4.552 0 1 IJAF CC(C)(O)CNc1nc(NCc2ccc(-c3ccco3)cc2)c2ncn(C3CCCC3)c2n1 96273155 UEBJEAILSHGBPV-UHFFFAOYSA-N 446.555 4.996 0 1 IJAF CC(=O)NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1 100419954 XYSQOIIXIWJRBF-WEHONNDLSA-N 441.927 4.614 0 1 IJAF CN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21 115082953 PUJLFURZMNJZQS-UHFFFAOYSA-N 449.620 4.792 0 1 IJAF O=C(CC1CCCC1)N1CCC[C@H](Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1 166185553 GLOLPWLKFYOUDP-DEOSSOPVSA-N 448.567 4.579 0 1 IJAF COc1cc(F)ccc1-c1nc(Nc2cc(C)cc(C[S@](C)(=O)=NC#N)c2)ncc1F 206908842 XMQUZQUEHXAOEE-HKBQPEDESA-N 443.479 4.561 0 1 IJAF COc1cccc(C(=O)Nc2cccc(CN3CCC(C(=O)NC4CCCCC4)CC3)c2)c1 210670082 JHCNNDJHZGUXNR-UHFFFAOYSA-N 449.595 4.608 0 1 IJAF CC(C)(COc1ncc(-c2ccc(-c3ncc(C(F)(F)F)[nH]3)c(F)c2)cc1F)C(=O)O 218551524 FPMJZWSCPUCZSE-UHFFFAOYSA-N 441.356 4.925 0 1 IJAF Cc1cc(F)ccc1-c1cnc([C@@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)nc1 219761818 XGUBDLWGNKRMIL-DNVCBOLYSA-N 436.491 4.535 0 1 IJAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Cl)c(F)c(F)c2[nH]1 586935742 GHLZWQRZIAHABY-OAHLLOKOSA-N 434.295 4.824 0 1 IJAF O=[S@](CCCc1nc2cc(Cl)c(Cl)nc2[nH]1)c1ccc(Br)cc1 586960863 QKHGRSAZSQYXQF-HSZRJFAPSA-N 433.158 4.768 0 1 IJAF O=C(O)c1cc(Br)cc2nc(-c3ccccc3OCc3cscn3)[nH]c12 587029212 LESBLJVDZICENM-UHFFFAOYSA-N 430.283 4.726 0 1 IJAF CCCCNS(=O)(=O)c1ccc2nc(-c3cc(-n4cccc4)ccc3Cl)[nH]c2c1 587052539 FECLBCNDFCQSSX-UHFFFAOYSA-N 428.945 4.752 0 1 IJAF CCOc1ccccc1[C@@](N)(c1nc2cc(Br)c(F)cc2[nH]1)C(F)(F)F 587091882 HJARAYQEYMVCPU-MRXNPFEDSA-N 432.215 4.628 0 1 IJAF COC(=O)c1cc(Br)c2[nH]c(-c3ccnc(SCC(F)(F)F)c3)nc2c1 587092084 RONYUAPYEIYBKT-UHFFFAOYSA-N 446.248 4.828 0 1 IJAF Cc1c(Br)cnc2[nH]c(-c3cccc(C(=N)NC(=O)OC(C)(C)C)c3)nc12 587200566 IWNNZONUJBWCRZ-UHFFFAOYSA-N 430.306 4.546 0 1 IJAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(Cl)nc(Cl)c3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587238645 FODYINDZPMPVAF-JTBRIISXSA-N 441.359 4.820 0 1 IJAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(c1ccc(O)cc1)=COc1cc(O)cc(O)c12 587531188 JGRFYGAXALFAER-MHZLTWQESA-N 442.467 4.976 0 1 IJAF COc1ccccc1C(=O)C[C@]1(C(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587717290 FMWFJSHPCMJQGZ-GIPWTMENSA-N 442.275 4.864 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ncc(Br)cc2F)N1 587725792 GDRZGMZTGCXNOQ-BCTVWOGZSA-N 432.106 4.683 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2ccco2)(c2ccccn2)N1 587772403 NSXCNDNHEFEVHH-LRTDBIEQSA-N 429.289 4.627 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2C(c2ccc(O)cc2)(c2ccc(O)cc2)N1 587830961 GOWKTAFBWFZPFF-ZDUSSCGKSA-N 428.301 4.826 0 1 IJAF CC[C@@]1(c2cc3ccc(O)cc3oc2=O)N[C@H](C)Cc2cc(Br)c(F)cc21 587840341 INLXVNWNQAWXRC-WSVYEEACSA-N 432.289 4.588 0 1 IJAF CCCCS(=O)(=O)c1cccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587850068 OUNMIWWEVYIFCG-XCLFUZPHSA-N 440.378 4.786 0 1 IJAF Cc1c([C@@]2(C(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)sc2ccccc12 587855798 WEFATBOPWRKDMQ-FVINQWEUSA-N 434.330 4.974 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cc(Cl)c(O)c(Cl)c1 587866902 MEVKLFVERGZTHI-UHFFFAOYSA-N 432.185 4.673 0 1 IJAF CCCC/C=C\c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 587966123 SBRMOSRCRIDRNR-SREVYHEPSA-N 431.584 4.766 0 1 IJAF COc1ccc(C(C)(C)[C@@H](OC(=N)O)c2ccc3c(c2OC)C=CC(C)(C)O3)nc1OC 653765612 RPFLNHRROIISRJ-FQEVSTJZSA-N 442.512 4.820 0 1 IJAF O=C(COc1ccc([C@H]2NCCc3cccc(-c4ccccc4)c32)cc1)N1CCCCC1 962660172 HIPIFEDACSKESS-MUUNZHRXSA-N 426.560 4.980 0 1 IJAF COc1ccc(Cl)c2c1CCN[C@]2(C)CCCC(=O)c1ccc(C2OCCO2)s1 963272306 ZLXATCOFTAAVLT-JOCHJYFZSA-N 435.973 4.870 0 1 IJAF CCOc1c(Cl)cc(Cl)cc1CNCCN(C)c1nc2ccc(Cl)nc2[nH]1 1772574949 GSPJWNNCRMWPLF-UHFFFAOYSA-N 428.751 4.543 0 1 IJAF COC(=O)C=C(OC)[C@H](C)[C@@H](C=Cc1csc(-c2csc(CC(C)C)n2)n1)OC 2356617541 IREIUZIQIGYVOY-RHSMWYFYSA-N 436.599 4.833 0 1 IJAF COc1c(O)c2c(c(C3(c4cc[nH]c4)CCCC3)c1O)O[C@@H](c1ccc(O)cc1)CC2=O 2356830659 XRFGEIQEVLKIMW-GOSISDBHSA-N 435.476 4.707 0 1 IJAF COc1ccccc1N1CCN(CCCCCC(=O)N[C@@H]2CCCc3ccccc32)CC1 13586533 HNLISXDOJMLKAY-XMMPIXPASA-N 435.612 4.571 0 1 IJAF COc1cc2c(cc1OC)[C@H](CCN1CCN(c3ccccc3Cl)CC1)OC(C)(C)C2 27899531 PZXSFKLOZVYDCW-QFIPXVFZSA-N 445.003 4.962 0 1 IJAF CN1C[C@H](C(=O)Nc2ccc(Cl)nn2)C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c34)C[C@H]21 34800936 WZWOJXYVHLNKQO-IDHHARJASA-N 437.975 4.508 0 1 IJAF Cc1oc(-c2ccccc2)nc1CN(C)Cc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1 40402829 FCXQPXFVLDZXHP-DEOSSOPVSA-N 429.520 4.952 0 1 IJAF COc1cc([C@H]2SCC(=O)N2CCC23CC4CC(CC(C4)C2)C3)cc(OC)c1OC 40873329 WMKTXIZTDHHJSP-DJKMCGLWSA-N 431.598 4.893 0 1 IJAF O=c1[nH]c2cccc(OC3CCN(CC[C@H]4CCc5[nH]c6ccc(F)cc6c5C4)CC3)c2o1 45245060 FJOGXSUKUXQYQW-MRXNPFEDSA-N 449.526 4.780 0 1 IJAF O=C(c1ccc(F)cc1)C1CCN(C[C@@H](O)COc2cccc3[nH]c4ccccc4c23)CC1 49053542 JUCXTUIBEHQPPZ-OAQYLSRUSA-N 446.522 4.795 0 1 IJAF CO[C@@H]1Cc2c(cnn2-c2ccccc2)C2(CCN(CCCCc3ccccc3)CC2)O1 72116376 SANAMICGSPOVSM-SANMLTNESA-N 431.580 4.732 0 1 IJAF COc1ccc2c(c1)[C@@]1(COC(N)=N1)c1cc(-c3ccc(OC(F)(F)F)cc3)ccc1O2 95579848 BTRULLDBMGKWLY-JOCHJYFZSA-N 442.393 4.955 0 1 IJAF O=C1N(Cc2cc3ccccc3[nH]2)CCCC12CCN(c1cnc3ccccc3n1)CC2 96173159 KGQXSIZDLQNUJM-UHFFFAOYSA-N 425.536 4.520 0 1 IJAF COc1ccc(-c2oc3c(CC(=O)O)c(OC)ccc3c(=O)c2-c2ccc(F)cc2)cc1 103263496 FIOJQHZIUMSIKR-UHFFFAOYSA-N 434.419 4.910 0 1 IJAF COCCC(=O)N[C@@H](C)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccccc1 114681017 BUFVZNUJJVOXAZ-QYBDOPJKSA-N 447.510 4.826 0 1 IJAF Cc1nc2ccc(-c3cc(OCc4ncccc4C(N)=O)c4cccnc4c3)cc2s1 147821874 LQRMDLQNUSRQMP-UHFFFAOYSA-N 426.501 4.893 0 1 IJAF CCS(=O)(=O)c1ccc(-c2cc(-c3cnnc4c3ncn4C3(C)CC3)ccc2F)cc1 149993022 XKDZMWBXGRDZKW-UHFFFAOYSA-N 436.512 4.602 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 255261285 QOLRLLFJMZLYQJ-IGYSILSCSA-N 430.629 4.973 0 1 IJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1cccc(F)c1 299887194 YKMOIOVLUWQHCQ-HTYFPPMKSA-N 441.499 4.765 0 1 IJAF O=C1[C@H]2CC=C[C@H]1C[C@@H](c1nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]1)C2 586883417 BTXKSRYUUBQYRP-SOUVJXGZSA-N 441.940 4.656 0 1 IJAF CCCOc1cc2nc(Cn3nc(C)c(Br)c3C)[nH]c2cc1Br 586978779 HHLGVBKFBWDXJM-UHFFFAOYSA-N 442.155 4.738 0 1 IJAF Cc1c(Br)cnc2[nH]c(/C=C/c3cc4c(cc3Br)OCO4)nc12 586996996 AAUPYEUVHYBFBE-NSCUHMNNSA-N 437.091 4.690 0 1 IJAF CCOC(=O)c1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)nc1C 587338909 OUUDIEQHSBOLEO-JYFHCDHNSA-N 449.478 4.994 0 1 IJAF CCOC(=O)[C@H](Cc1ccc(C)cc1)[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587597545 QWWAQPOXFUYGNV-XAJLNHFYSA-N 446.499 4.843 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccccc1)[C@H]1CC[C@@H](C(=O)O)C1 587609283 OAIQGFDQDLOMBQ-WWSMVTRESA-N 430.456 4.750 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2ccncc2)(C(F)(F)F)N1 587702092 DKHFVFKCRQGUMW-BTDLBPIBSA-N 431.227 4.548 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)c1ccc(N)cc12 587745500 JSROANGSBKYFTF-SPSFWMDKSA-N 437.312 4.541 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn([C@H](C)C(=O)O)c3ccccc23)N1 587757552 ORCABCOPLQXZGY-HTGLOVNISA-N 431.305 4.812 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2c[nH]c(C(=O)O)c2)(C2CCCCC2)N1 587794032 SKLOYWCITNEOIG-XUSGNXJCSA-N 435.337 4.973 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](/C(Br)=C/Nc2nccs2)N1 587852797 JDNULTIUWJUJDD-PXEHPAMWSA-N 447.171 4.968 0 1 IJAF COc1c(Cc2ccccc2)cc(O)n1C[C@@H](c1cccc(Br)c1)N(C)C 587938868 FAOBEJMNNDOBEW-FQEVSTJZSA-N 429.358 4.859 0 1 IJAF O=C(O)c1cc(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)ccc1Cl 621476415 RIXHCHYKNWLBKR-UHFFFAOYSA-N 430.641 4.755 0 1 IJAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@](c2ccc(Cl)cc2)(c2ccccn2)N1 962981641 VIXMFYXVXUAVKY-KKSFZXQISA-N 435.257 4.557 0 1 IJAF COc1ccc([C@@H]2NCCc3c(OC)ccc(Cl)c32)cc1COc1cccc(C=O)c1 963268999 CUHXQTVJCMDNGF-VWLOTQADSA-N 437.923 4.984 0 1 IJAF CCCOc1ccc(Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C 1857552603 VIUMBTWVJUSUQB-SANMLTNESA-N 446.591 4.575 0 1 IJAF CCN1CCC(c2nc3ccccc3n2CCC(=O)N[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)CC1 1857578356 WNSPRRCNJOFSAS-PCGJDWNTSA-N 436.644 4.957 0 1 IJAF N[C@@H]1CCC[C@@H](C(=O)Nc2ccc3[nH]nc(Nc4ccc(Br)cc4)c3c2)C1 1857644526 CPVNDTFESPGVBB-TZMCWYRMSA-N 428.334 4.525 0 1 IJAF COc1ccc([C@H]2NC(=O)c3sc4nc(C)cc(C(F)(F)F)c4c3N2)c(OC)c1C 1857745316 HWNJDKAIODQHKS-QGZVFWFLSA-N 437.443 4.803 0 1 IJAF COc1ccc(CC(=O)NC[C@@H]2C=C(C)[C@H](Cc3nc4cnccc4[nH]3)C[C@@H]2C(C)C)cc1 2356287099 ZTEPLEUESSQRMM-QNWVGRARSA-N 446.595 4.723 0 1 IJAF COc1ccc([C@@H]2C(=O)N(C3CCCCC3)CC(=O)N2Cc2ccc(Cl)cc2)cc1 3035441 LEXCUWMUXIWOKS-HSZRJFAPSA-N 426.944 4.593 0 1 IJAF CCOc1cccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCc2ccccc2N)c1 4037866 CIWGEJRDTJOCDD-ISKFKSNPSA-N 449.938 4.729 0 1 IJAF CC(C)Oc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1 13761461 XTSAGPKOAVSKDU-HHHXNRCGSA-N 444.483 4.601 0 1 IJAF COC(=O)[C@H]1CCC[C@H](NCc2cc(/C=C\c3cn(C)c4ccc(Cl)cc34)[nH]n2)C1 34106702 SITXHAVZQRLLMP-DEBUZZNISA-N 426.948 4.547 0 1 IJAF COCCCNC(=O)c1cnc(NC2CCCC2)nc1-c1ccc(-c2ccccc2)cc1 82153257 YTVJDJUHDYBTMN-UHFFFAOYSA-N 430.552 4.931 0 1 IJAF COc1cccc(-c2cccn3nc(Nc4ccc(C5CCNCC5)cc4)nc23)c1OC 96169855 MPUWGCXLJZFPQX-UHFFFAOYSA-N 429.524 4.624 0 1 IJAF COc1cc(C(F)(F)F)cc(SC)c1C(=O)C[C@H]1COCC[C@@H]1NC1CCCC1 96170673 VVIRDDMMTCDBQG-BBRMVZONSA-N 431.520 4.946 0 1 IJAF COc1cc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)ccc1Oc1cccc(C)c1 100618760 QSGKPOWEDGBKQY-QFMRLBMFSA-N 430.508 4.716 0 1 IJAF Cc1ccc2ccccc2c1C(=O)N1C[C@@H]2CN(c3nccc(-c4ccccc4)n3)C[C@@H]2C1 116827134 KAGQVRDISXOYGJ-ZRZAMGCNSA-N 434.543 4.814 0 1 IJAF O=C(c1ccccc1-c1cccs1)N1CC[C@H]2CN(c3cnc4ccccc4n3)[C@H]2C1 145591351 FKBFJEQPIKTRPN-JTSKRJEESA-N 426.545 4.709 0 1 IJAF CN1CCC[C@@H]1CCNCC1CCN(c2ncc3c(-c4ccccc4)csc3n2)CC1 146595745 YJVLWPNEJRMSNN-OAQYLSRUSA-N 435.641 4.649 0 1 IJAF CN(C)C12CCN(CC(N)=O)C([C@@H](c3ccc(Cl)cc3)C1)[C@@H](c1ccc(Cl)cc1)C2 169290822 CVIGCSYDCXORNJ-WXYTXABISA-N 446.422 4.515 0 1 IJAF COc1ccc2c(c1)c(-c1nc3ccccc3n1C(=O)c1ccc(OC)c(OC)c1)cn2C 473105958 VAHDBEDPEPTZBX-UHFFFAOYSA-N 441.487 4.909 0 1 IJAF Cn1nc(-c2nc3cc([C@H](N)N=O)ccc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587130101 DYHGVIWOTYPCKO-LJQANCHMSA-N 449.421 4.504 0 1 IJAF O=C(O)CC[C@@]1(c2ccc(Cl)cn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587331987 QLJXPJIVDWKZLC-GMAHTHKFSA-N 441.842 4.699 0 1 IJAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)C[C@H](C)[C@@H](C(=O)O)[C@H]3C(=O)O)c1 587365909 KSDVALQJYBVYFH-VXOKYEDTSA-N 431.444 4.718 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2cccc(O)c2C(=O)c2c(O)cc(C)cc21 587484258 SEPWHYCWAZKFNS-AREMUKBSSA-N 430.456 4.518 0 1 IJAF Cc1c(O)cc2c(c1O)C(=O)c1ccccc1[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587532659 MTKRCMSJMGPTOL-HHHXNRCGSA-N 426.468 4.738 0 1 IJAF CC[C@]1(C2(c3ccccc3)CCNCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598356 XNIOVHJQKITLEA-KCWPFWIISA-N 429.516 4.824 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C(=O)c2cccc(Br)c2)N1 587675620 AMQOCLDVZQHORQ-JDNHERCYSA-N 427.111 4.809 0 1 IJAF CCOC(=O)[C@]1(c2cccc(Cl)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587695554 BPUNUIACMLABKA-JEOXALJRSA-N 426.713 4.583 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2Cl)(c2nccn2C)N1 587696719 MGXNSIAJEURSBA-ODXCJYRJSA-N 434.740 4.801 0 1 IJAF Cc1c([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2n1CC(=O)O 587756594 SGYWOSLTZZXQNY-YTEVENLXSA-N 445.332 4.734 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(N3CC(C)(C)C3=O)c2)N1 587763380 YEUGRXWSJMEVMK-WHEQGISXSA-N 431.349 4.759 0 1 IJAF CCCCOC(=O)C1=C[C@@]2(CC(C)(C)O1)N[C@H](C)Cc1cc(Br)c(F)cc12 587834376 RBIQHRIYZCNGPN-ASSNKEHSSA-N 440.353 4.744 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1c(F)cc(C(=O)N(C)C)cc1F 587861063 LISQXXVLYYBHEB-UHFFFAOYSA-N 425.357 4.547 0 1 IJAF COc1ccc(C2(c3nc4ccc(C5=C(C)CC(=O)NN5)cc4[nH]3)CC3(CCC3)C2)cc1 587935458 LJETZSGMMRCCDV-UHFFFAOYSA-N 428.536 4.577 0 1 IJAF O=C1CCC(c2ccccc2)(c2nc3c(Br)cnc(Br)c3[nH]2)CC1 587969974 CNAHUUXYZCDUED-UHFFFAOYSA-N 449.146 4.912 0 1 IJAF Cc1oc(-c2ccccc2)nc1C(=O)N1CCC(Oc2ccc(CN3CCCC3)cc2)CC1 653735455 JHTKVHQOOVIELG-UHFFFAOYSA-N 445.563 4.929 0 1 IJAF Cc1ccc2c(c1)C(Cl)=C(Cn1cc(COc3ccc4ccc(=O)oc4c3)nn1)CCO2 653767935 XKGTUFZXBDPNPM-UHFFFAOYSA-N 449.894 4.705 0 1 IJAF O=C(CCCCCCCCc1cn(-c2cnc3ccccc3c2)nn1)N=c1cc[nH]cc1 653773203 RJIBRMMPLDNGPB-UHFFFAOYSA-N 428.540 4.544 0 1 IJAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@H](c3csc(-c4cccc(F)c4)n3)N12 962649576 XTDQJIIIYPGKFY-GBXCKJPGSA-N 433.508 4.685 0 1 IJAF COc1ccc([C@@]2(CCc3ccc(Cl)cc3)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962898788 FPVMUFAGBCKLDC-WIOPSUGQSA-N 439.914 4.963 0 1 IJAF CCOC(=O)CCCCC[C@@]1(c2ccc(F)c(F)c2)NCCc2nc3ccccn3c21 962985449 PAJBTFSOMFCYNU-DEOSSOPVSA-N 427.495 4.515 0 1 IJAF CC(C)(C)[C@]1(Cc2cccnc2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963188998 UZKLBQNTWSIJHS-MGPUTAFESA-N 426.866 4.837 0 1 IJAF CN1CCc2c(Br)cccc2[C@@]12C[C@H](OCc1ccc(CN)cc1)C21CCC1 963288492 CBIJFSQDRWZTRK-LADGPHEKSA-N 441.413 4.750 0 1 IJAF Cc1c(O)ccc2c1[C@](c1cnc3ccccc3c1)(c1ccccc1Cl)N[C@H](C(=O)O)C2 963526227 NVRSDQXLGLOBRV-NVQXNPDNSA-N 444.918 4.793 0 1 IJAF COCC1(C)CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C1 1772583160 PMADMDHWOUCDAR-UHFFFAOYSA-N 431.414 4.549 0 1 IJAF Cn1c(=Nc2ccccc2)[nH]c2ccc(-c3cnc4c(NCC5CC5)cc(Cl)nn34)cc21 1857607502 APBYJKKXNBODGN-UHFFFAOYSA-N 443.942 4.924 0 1 IJAF Cc1cc2c(O)nc(CNC(=S)SCc3ccc(Br)cc3)nc2s1 1857746523 HNECJPXIQGGAIY-UHFFFAOYSA-N 440.413 4.776 0 1 IJAF O[C@H]1CN(Cc2cccs2)[C@@H](c2ccccc2)C[C@@H]1n1cc(-c2ccc(F)cc2)nn1 61923868 GKOCBPKFAWMLBJ-SGNDLWITSA-N 434.540 4.695 0 3 IJAF CC1(C)[C@H](O)C=C[C@@]2(C)[C@H]1CC(=O)O[C@@]1(C)C3=CC(=O)O[C@@H](c4ccoc4)[C@]3(C)CC[C@H]21 3978203 NCNXULVCMORARX-WOQNHRMDSA-N 440.536 4.505 0 1 IJAF in-vitro CCCCCCC1=NO[C@H](c2ccoc2)[C@H]1C(=O)NCCc1cc(OC)ccc1OC 4274551 FTNKKCKYAMBLPC-XZOQPEGZSA-N 428.529 4.670 0 1 IJAF CC(C)Oc1ccccc1N1CCN([C@@H](C)c2cccc(C(=O)N3CCCCC3)c2)CC1 13779667 MFZUUTXPCFSYKC-QFIPXVFZSA-N 435.612 4.983 0 1 IJAF CN(C)CCCn1c(-c2cc3ccccc3s2)c(C2=CC(=O)NC2=O)c2ccccc21 27762765 PFAZIMNYEBJHOA-UHFFFAOYSA-N 429.545 4.515 0 1 IJAF CC(=O)Oc1cc(OCCCCCCO[N+](=O)[O-])cc2oc(-c3ccccc3)cc(=O)c12 49783661 BSEGYXIGWCEONY-UHFFFAOYSA-N 441.436 4.533 0 1 IJAF CCn1c(CN2C(=O)COc3cc(Cl)ccc32)nnc1SCc1ccc(Cl)cc1 71330018 KZPPFCOLECUXFX-UHFFFAOYSA-N 449.363 4.823 0 1 IJAF COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OCCCN(C)C 84466317 MHVWRSCWXVJPHV-UHFFFAOYSA-N 438.311 4.578 0 1 IJAF CCCNC(=O)c1cc(Cl)cc(C)c1NC(=O)[C@H]1CC(c2ccc(Cl)cc2)=NO1 84709910 LCBNIARBTLHOQE-GOSISDBHSA-N 434.323 4.573 0 1 IJAF CC[C@H](Nc1ncnc2[nH]cnc12)c1cc2cccc(C)c2c(=O)n1-c1ccc(F)cc1 88345821 OSPMBYVOTOOSBW-SFHVURJKSA-N 428.471 4.668 0 1 IJAF CC(C)N(Cc1nc(-c2cccnc2)no1)C(=O)COc1ccc(C2CCCCC2)cc1 95601759 VTKIXAMGXMAHJV-UHFFFAOYSA-N 434.540 4.995 0 1 IJAF COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCCCC2)[C@H](CO)N3C)cc1 95602329 ZTQPCHHBISJZCZ-HRNNMHKYSA-N 434.580 4.643 0 1 IJAF CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]23Cc4ccc(O)cc4[C@@]2(CCN(CC2CC2)C3)C1 101503965 MLGNFOAOQAXJRD-CVNVJFRMSA-N 446.591 4.606 0 1 IJAF COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(C(=S)Nc3cccc(C)c3)CC1)C2 103277297 BZVPCOWQGMCOFA-IBGZPJMESA-N 438.593 4.866 0 1 IJAF O=c1[nH]nc2c3c(cccc13)N[C@H](c1ccc(CN3CCCC3)cc1)[C@@H]2c1ccc(F)cc1 118629297 LMDYVMNOLJGYBG-UKILVPOCSA-N 440.522 4.957 0 1 IJAF CCN(C(=O)C(C)C)c1cc(C(=O)N[C@H](C)c2cnccn2)cc(-c2ccc(C)cc2)c1 143409536 OQJNMDXVFKJFBT-LJQANCHMSA-N 430.552 4.952 0 1 IJAF O=C(O)c1cc2cc(-c3cc[nH]n3)ccc2n1CCOc1ccc(OC(F)(F)F)cc1 169328915 YMPXJQPXFDQSNV-UHFFFAOYSA-N 431.370 4.707 0 1 IJAF COc1ccccc1[C@@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169694984 VHKPIPAKRFLIBJ-FCHUYYIVSA-N 431.488 4.844 0 1 IJAF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cc1 586949123 QGSOFCRUBHYJSJ-UHFFFAOYSA-N 443.431 4.661 0 1 IJAF O=C(C[C@H]1Nc2ccccc2NC1=O)Nc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1 587213401 ZPSUNHFMHUQKCE-XMMPIXPASA-N 434.499 4.762 0 1 IJAF COC(=O)C1(c2cc(-c3cccc(OC)c3)c3oc4ccccc4c3n2)CC(OC)(OC)C1 587364816 DWZHNRIWWDPPNN-UHFFFAOYSA-N 447.487 4.850 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1c(-c4cc(C)ccc4OC)nc4ccccn14)[C@@H](C2)C3=O 587436445 RFAXWGQXVSEBDO-HFJWLAOPSA-N 426.472 4.816 0 1 IJAF COc1c(Br)cccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587537686 AIIGBOLPQLWURM-UWJYYQICSA-N 427.250 4.866 0 1 IJAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1-n1cnc(C)c1 587578427 QQIFFTYBQMZMBI-DHLKQENFSA-N 428.444 4.598 0 1 IJAF CC[C@@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587584552 YGINHGBGVONPTC-KQUPGTECSA-N 439.508 4.902 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2nc(Br)ccc2F)N1 587725771 FWSIGMZAEPKHKX-ZKANADHPSA-N 432.106 4.683 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C/C(=O)O)(c2ccc3c(c2)CCCC3)N1 587829585 RFPJESZWFLFJGI-UWFPCPQLSA-N 444.344 4.886 0 1 IJAF COc1ccc2c(c1)[C@]1(C[C@](C)(C(=O)O)c3ccc(Br)cc31)N(C(C)C)CC2 962085375 ADIHCBCVECRLPG-GOTSBHOMSA-N 444.369 4.714 0 1 IJAF CC(C)c1nn(-c2ccccc2)cc1[C@H]1c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962672815 TXHFARCDBJFAME-SQHAQQRYSA-N 440.547 4.732 0 1 IJAF NC(=O)c1cc([C@]2(c3cccc(Cl)c3Cl)c3c(F)cccc3C[C@@H]3CCCN32)c[nH]1 963096400 DNKXIJWJKKDCML-WNSKOXEYSA-N 444.337 4.872 0 1 IJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(CC(=O)Nc1ccc(F)cc1F)C(C)(C)C 963640576 WJJOYZOVWXUADD-SHACYNPGSA-N 432.511 4.786 0 1 IJAF COc1cc2nccc([C@@H](NC(C)=O)c3ccc4c(c3OC)C=CC(C)(C)O4)c2cc1OC 1772653121 DKIBUBFLSHWHGD-XMMPIXPASA-N 448.519 4.670 0 1 IJAF COc1cc2c(cc1OC)CN(C(=O)/C=C/c1c(-c3ccccc3)nc3ccccn13)CC2 1911576517 VVBCVPYXPHSVQP-VAWYXSNFSA-N 439.515 4.617 0 1 IJAF CC(=CCc1cc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc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c1ccc2c(=O)n3c(nc2c1)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2cc1-3 61921360 QNMNSRRDLANKIX-DEOSSOPVSA-N 431.495 4.875 0 3 IJAF CC[C@@H](O)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4205345 JJODXAMVODQHPR-OYRHQHFDSA-N 448.950 4.986 0 1 IJAF CCCCCCC1=NO[C@@H](c2ccoc2)[C@H]1C(=O)NCCc1ccc(OC)c(OC)c1 4295537 XZYXWCMTDHVMDS-GOTSBHOMSA-N 428.529 4.670 0 1 IJAF N#C[C@@H](C(=O)Nc1ccccc1)C(=O)c1nn(-c2ccccc2)c2c1CCc1ccccc1-2 13889678 XQBPCQZIYSLKGY-HSZRJFAPSA-N 432.483 4.599 0 1 IJAF COc1ccc(C(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@H]4[C@H](C)C(=O)O[C@H]4[C@@H]2[C@@H]3C)cc1 25187586 FSLWIQWUZSYLBI-VGBOCWTOSA-N 440.565 4.658 0 1 IJAF O=C(O)C[C@H](O)C[C@@H](O)COc1c(Cl)cc(Cl)cc1C(F)(F)C1CCCCC1 26746669 HBEFJWHMKNJWPE-ZIAGYGMSSA-N 441.298 4.631 0 1 IJAF CCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1Cc1ccc(S(N)(=O)=O)cc1 27997104 ZMLRSIZNHCMGPD-UHFFFAOYSA-N 429.565 4.566 0 1 IJAF CCCCCC(=O)Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccccc1 28349221 PAOADJVVXPZLFX-WZOHSFFVSA-N 440.609 4.677 0 1 IJAF CCOc1cc(CN2CCC(Nc3nc4ccc(C(=O)O)cc4o3)CC2)ccc1Cl 34963967 MUGBUVZHEILUBD-UHFFFAOYSA-N 429.904 4.655 0 1 IJAF in-vitro Cc1cc(N[C@@H](CC(C)C)C(=O)NCCc2ccccc2)nc(NCC2CCCCC2)n1 45194371 BQZFDWMZPREQBJ-QHCPKHFHSA-N 437.632 4.963 0 1 IJAF CCOC(=O)c1cc2cc(OCCCN3CCN(c4cccc(Cl)c4)CC3)ccc2[nH]1 45253106 QSFMQTFAVWMEGW-UHFFFAOYSA-N 441.959 4.589 0 1 IJAF in-vitro O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2ccccc2)cc1 49124601 AVKRZFFIGQFMTG-MHZLTWQESA-N 437.543 4.867 0 1 IJAF O=C1CC(c2ccncc2)=NN1[C@@H]1C[C@@H](C(F)(F)F)Nc2c1cccc2C(F)(F)F 64277732 BUFFIBMYZIZXSJ-CABCVRRESA-N 428.336 4.525 0 1 IJAF CC(C)[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)NCC1CCCCC1 82082035 USFDRUHLVDPLRV-IBGZPJMESA-N 434.005 4.914 0 1 IJAF Cc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@H](c2ccccc2)CC(c2ccccc2)=N3)cc1 85397638 XMCYLVYQSUAOIX-QFIPXVFZSA-N 443.532 4.501 0 1 IJAF O=C(c1cccc2ccccc12)N(CCN1CCN(c2ccccc2)CC1)c1ccccn1 95557444 DPXHZGTXADEJLN-UHFFFAOYSA-N 436.559 4.704 0 1 IJAF CC1=NC(C)=C(C(=O)OCCSc2ccccc2)[C@H](C)/C1=C(\O)OC[C@H]1CCCO1 100038085 DYVAJHXKMLPJCP-AFVIQOQTSA-N 431.554 4.672 0 1 IJAF CC(=O)N1CC(c2nc(C)c3sc4cc(OCc5ccc6ccccc6n5)ccc4n23)C1 103244718 LHMRESXYBUNTMV-UHFFFAOYSA-N 442.544 4.930 0 1 IJAF CCCCN(c1sc2ccccc2c1C(C)=O)S(=O)(=O)c1ccc(C(=O)O)cc1 115234929 QGYQJHYJLZEAFX-UHFFFAOYSA-N 431.535 4.798 0 1 IJAF Cc1noc(-c2cc3cc(-c4nc(C(=O)N[C@H](C)c5cccs5)[nH]c4C)ccc3[nH]2)n1 115832140 YSCRZWZJZVDDIJ-LLVKDONJSA-N 432.509 4.777 0 1 IJAF C[C@@H](O)c1cnc(C2=CCN(C(=O)Nc3ccc(C(F)(F)F)cn3)CC2)c(Cl)c1 141072609 FECXUIZUFUQTRD-LLVKDONJSA-N 426.826 4.523 0 1 IJAF Cc1ccc(NC(=O)c2ccnc(C(C)(C)C)c2)cc1-c1ccnc(N2CCOCC2)c1 220623153 INMAGDSAPQEPHY-UHFFFAOYSA-N 430.552 4.838 0 1 IJAF CC(C)CC(=O)C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@@H](O)[C@@H]4C[C@H](O)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@]21C 255209951 FSUWWNAITTZUDN-ULMLUKATSA-N 432.645 4.509 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4[C@H](O)C=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 255269976 TWZIEWLIAZSJHV-IHIYQIKUSA-N 430.629 4.685 0 1 IJAF Brc1ccc([C@H](c2nc3c(Br)ccnc3[nH]2)N2CCCC2)cc1 586985221 LRZCCCVUEWSYJB-OAHLLOKOSA-N 436.151 4.668 0 1 IJAF O=C(Nc1ccc(Cc2nc3cncc(Cl)c3[nH]2)cc1)c1ccc(Br)o1 587007667 MRTKQPFRYFVWJF-UHFFFAOYSA-N 431.677 4.810 0 1 IJAF C[C@@]1(c2ccc(O)cc2Br)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587537779 BFGKSHALJLBFMA-NQIIRXRSSA-N 427.250 4.737 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc2c(cc1Br)OCO2 587539612 FRXMKQRKELQZSP-NQIIRXRSSA-N 441.233 4.586 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1OCCN1CCCC1 587585126 CLVJDWKUBHTDFC-BVAGGSTKSA-N 431.488 4.570 0 1 IJAF CCOC(=O)c1[nH]c2ccccc2c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587589451 OVOLJADPPHTAED-RDPSFJRHSA-N 429.428 4.753 0 1 IJAF CC(C)(C)OC(=O)N1CCCC[C@@]2(CC1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587596200 RGYJLZFPSHZSJZ-NLFFAJNJSA-N 439.508 4.904 0 1 IJAF CCOC(=O)C[C@]1(C(Cl)(Cl)Cl)N[C@@H](C)Cc2cc(Br)c(F)cc21 587677942 BCXCGGDPIUPCLQ-RTHLEPHNSA-N 447.559 4.641 0 1 IJAF Cc1ccc(C(=O)N2CCC3(CC2)N[C@H](C)Cc2cc(Br)c(F)cc23)cc1 587771665 WKGKBMKSWYTRBZ-OAHLLOKOSA-N 431.349 4.562 0 1 IJAF COC(=O)C[C@]1(c2c(C)cc(C)cc2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587804822 FWGLSFJLOVXDSQ-QRQCRPRQSA-N 434.349 4.854 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)COc1ccc2c(c1)OCO2 587858316 DSKWWVGEVVGAOY-UHFFFAOYSA-N 435.263 4.704 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)COc1ccc(Cl)cc1C 587868384 MDBRORLAQDSNOT-UHFFFAOYSA-N 425.794 4.654 0 1 IJAF Cc1[nH]c2ccccc2c(=N)c1[C@]1(C)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962948645 CITPCNCYDQMEIE-HSZRJFAPSA-N 441.497 4.889 0 1 IJAF CC(C)Cc1cc(CNS(=O)(=O)c2c(Cl)cccc2Cl)nn1-c1ccccc1 1772607174 RAPRVFZTSKPDRU-UHFFFAOYSA-N 438.380 4.856 0 1 IJAF CCC(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)cc3)ncnc2cc1OC 1772608486 AHONPWLSTJWLMC-UHFFFAOYSA-N 429.480 4.705 0 1 IJAF C[C@@H]1CN(CCCOc2ccc3c(c2)NC(=O)CC3)CCN1c1cccc2sccc12 1772621534 QFULDVZQWPDVTC-GOSISDBHSA-N 435.593 4.766 0 1 IJAF CC1=C[C@H](CNC(=O)COc2ccccc2)[C@@H](C(C)C)C[C@H]1Cc1nc2cccnc2[nH]1 2356483840 ZQLCIZMNXQOAJO-TUNNFDKTSA-N 432.568 4.550 0 1 IJAF O=S1(=O)c2cc(Cl)ccc2N2CCC[C@@H]2CN1Cc1ccc(Cl)c(Cl)c1 96021167 IVRJTJWIVARFEP-CQSZACIVSA-N 431.772 4.820 0 3 IJAF O=c1c2ccccc2nc(COc2ccc(Cl)cc2)n1-c1ccc(Br)cn1 755241 MJIAQWLDYWPMPY-UHFFFAOYSA-N 442.700 4.776 0 1 IJAF Cc1ccc([C@H]2CN3C(=O)CN(CCC(C)C)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2131987 UONDFHMNEAUERX-JIPXPUAJSA-N 429.564 4.554 0 1 IJAF biogenic CCCCCCC1=NO[C@@H](c2ccccc2OCC)[C@@H]1C(=O)NCCCN1CCCC1 4211895 YLJHOKMEPZYOSP-RPWUZVMVSA-N 429.605 4.701 0 1 IJAF O=C(OCCCCc1ccccc1)[C@@H]1CCCN1C(=S)NC12CC3CC(CC(C3)C1)C2 13441759 CWIXBHSVAUCWMP-JHLQHZFVSA-N 440.653 4.860 0 1 IJAF NC1=N[C@H](c2cccc(Oc3ccc(Cl)cc3)c2)N(c2cccc(Cl)c2)C(N)=N1 13559323 FWBIMLMZISAUKA-IBGZPJMESA-N 426.307 4.934 0 1 IJAF O=C(Nc1ccc(C(F)(F)F)cc1)N1C[C@@H]2C[C@H]1CN2c1ncccc1C(F)(F)F 13612005 GGCUQWMATLQJPZ-KBPBESRZSA-N 430.352 4.614 0 1 IJAF O=c1[nH]c2ccc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2s1 13779686 VSWGAMIGTKHGDL-UHFFFAOYSA-N 435.515 4.753 0 1 IJAF CC(C)c1nn(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1CC[C@H]1C[C@H](O)CC(=O)O1 27215919 CJOOCCJIHMSWOT-SFTDATJTSA-N 440.490 4.940 0 1 IJAF in-vitro Cc1cc(/C=C/c2ccccc2OC[C@H](O)CNC(C)(C)CCc2ccc(O)cc2)on1 29232251 HIIBKFZBLMQTJU-UQNNOOFXSA-N 436.552 4.600 0 1 IJAF Cc1cc([C@H]2[C@@H](C(C)C)CC[C@@]2(C)CC(=O)O)c2c(c1Br)O[C@H](C)NC2=O 38940715 VXOZBGHKRBOOAB-APVNGSAXSA-N 438.362 4.856 0 1 IJAF O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccnc(O)c1 45391832 FLTNNZOHEGRXEZ-UHFFFAOYSA-N 438.455 4.996 0 1 IJAF CCCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2 95555452 FZSWPUOTMIRFQO-QWQBBLJPSA-N 439.556 4.515 0 1 IJAF CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2sccc2Br)C(=O)O)=N1 96908789 WEJZTPYFSSZMKE-AWEZNQCLSA-N 441.778 4.531 0 1 IJAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(C3=CCOCC3)cc12 117733754 UBJVRJGPVXTXQB-VWLOTQADSA-N 447.441 4.525 0 1 IJAF in-vitro NS(=O)(=O)c1ccccc1-c1ccc2[nH]c(CCc3ccc(C(F)(F)F)cc3)nc2c1 118399904 BYXNUXUMQOLVTB-UHFFFAOYSA-N 445.466 4.681 0 1 IJAF CCOC(=O)[C@@H]1[C@@H](c2cccc(C)c2)N(c2ccccc2)O[C@]12C(=O)Nc1ccccc12 214570369 VOXWBQBKTSJFJW-ZEVJAHDQSA-N 428.488 4.515 0 1 IJAF CC(C)(C)OC(=O)NCC(=O)OCc1cn(Cc2cccc(Cl)c2)c2ccccc12 299818926 BFRDMKBKKHXCCH-UHFFFAOYSA-N 428.916 4.911 0 1 IJAF CC(C)c1cccc(NC(=O)Cn2c(CCNC(=O)c3ccccc3)nc3ccccc32)c1 299829354 LZBOJGGSPYCUKN-UHFFFAOYSA-N 440.547 4.771 0 1 IJAF CN(C)CCNc1nc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc2ccsc12 299829714 LBJNIKNEFXFAAA-UHFFFAOYSA-N 432.553 4.976 0 1 IJAF Cc1ccc(-n2cnnc2SCc2nc3cncc(Br)c3[nH]2)cc1Cl 586967075 VTFLWCVMLKMJBU-UHFFFAOYSA-N 435.738 4.555 0 1 IJAF COC(=O)c1cc(Br)c2[nH]c(-c3ccccc3OCc3cscn3)nc2c1 587029035 DXECIUHUVWPKOQ-UHFFFAOYSA-N 444.310 4.815 0 1 IJAF CN1CCN(c2ccc3nc(-c4sc5cc(Br)ccc5c4N)[nH]c3c2)CC1 587030792 IIJSCMPFRDTGGQ-UHFFFAOYSA-N 442.386 4.541 0 1 IJAF CCCCNS(=O)(=O)c1ccc2nc(-c3cccc(NC(=O)CC(C)(C)C)c3)[nH]c2c1 587241660 FQVCWGVPZVYNRP-UHFFFAOYSA-N 442.585 4.683 0 1 IJAF CC(=O)N1CC[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc2C1 587343724 KKTQQIVXEVQQFS-AOYPEHQESA-N 431.463 4.538 0 1 IJAF CCOC(=O)[C@@H]1Cc2ccccc2[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587352778 XNWUMPPVTMJUHY-RZPFDVGOSA-N 432.447 4.521 0 1 IJAF CCCc1c(O)ccc2c1O[C@](c1ccccc1)(c1cc(/C=C/C(=O)O)n(C)c1)CC2=O 587472098 YAKVEKOFEIQMDZ-UWURSXPMSA-N 431.488 4.690 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(Br)nc1Cl 587546526 OKWYIAUQVSVYDG-QAPCUYQASA-N 432.657 4.906 0 1 IJAF COc1cc(OC)c2cc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cnc2c1 587585558 FZWUAEQYAPQNJJ-WIOPSUGQSA-N 429.428 4.661 0 1 IJAF C[C@H](Oc1ccc(Br)cc1Cl)C(=O)n1ncc2ccc(Cl)cc2c1=O 587651439 TWMJUJUJBBBEAD-VIFPVBQESA-N 442.096 4.574 0 1 IJAF Cc1c(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cnn1-c1ccccc1F 587659006 XAYVGYZFZOUUSA-UHFFFAOYSA-N 442.425 4.524 0 1 IJAF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1Br 587677709 LIMIQEKFLVCVGU-XYZCENFISA-N 429.127 4.983 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2ccc(F)cc2)(C(F)F)N1 587723229 VWABPAYSJOMXFF-DGIBIBHMSA-N 430.239 4.995 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCC(=O)NC(C)(C)C)cc2)N1 587756096 PXVUMLHTQPDASS-LRTDBIEQSA-N 449.364 4.505 0 1 IJAF COc1ccc([C@@]2(CCCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587808053 NEOGSPPVEAGLJU-LRTDBIEQSA-N 436.321 4.630 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1-c1cc(C(F)(F)F)nc(-c2cccnc2)n1 587871018 NOENDCOOIJSCMT-UHFFFAOYSA-N 429.377 4.948 0 1 IJAF O=C(COc1ccc(C(=O)c2ccccc2Br)cc1)Nc1ccc(Cl)nc1 653796385 GSJHHVKLWQGYGX-UHFFFAOYSA-N 445.700 4.746 0 1 IJAF COc1ccc2c(c1OC)[C@@](c1ccnc(C)c1)(c1c(OC)cccc1OC)N(C)[C@@H](C)C2 962635864 UZGRKMIVHAOEPB-MYUZEXMDSA-N 448.563 4.593 0 1 IJAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@H](c2ccc(-c3cnc(Cl)c(F)c3)cc2)N1 963230960 RFKZOYQQGIDZIT-FCHUYYIVSA-N 433.870 4.778 0 1 IJAF CCOc1ncccc1[C@H]1c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963852277 CBFXPKNAKRMWKL-UTKZUKDTSA-N 426.513 4.515 0 1 IJAF COc1cc2nccc([C@H](NC(C)=O)c3ccc4c(c3OC)C=CC(C)(C)O4)c2cc1OC 1772653120 DKIBUBFLSHWHGD-DEOSSOPVSA-N 448.519 4.670 0 1 IJAF CSc1cnc(Nc2ccc(N3CCOCC3)cc2)[nH]c1=Nc1cc(C)ccc1Cl 1857600744 PDUJVMHUIOEIJR-UHFFFAOYSA-N 441.988 4.906 0 1 IJAF COc1ccc(CN2C(=O)[C@H]3C[C@@H](CN3Cc3ccccc3C)Oc3ccccc32)cc1 2356298929 KMBMPLYZOURPJP-UKILVPOCSA-N 428.532 4.572 0 1 IJAF COc1ccc(-c2nnc(C[C@@H]3C[C@H](C(C)C)[C@H](CN4CCC[C@H]4CO)C=C3C)o2)cc1 2356824228 GTPXXMBUMAAPPC-GRSYGWAWSA-N 439.600 4.599 0 1 IJAF O=C(NCc1ccccc1)C1=C[C@H](c2csc3ccccc23)C[C@H](OCCCCO)O1 13656961 VTBDOHYDJABJRC-YADARESESA-N 437.561 4.721 0 3 IJAF COc1cccc(CC(=O)Nc2ccc3c(c2)c(=O)n(C)n3-c2ccc(C(C)(C)C)cc2)c1 61927250 HGTGQIKAAQMYIY-UHFFFAOYSA-N 443.547 4.817 0 3 IJAF CCCCCCC1=NO[C@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)NCCN(CC)CC 4213582 RVEDSDYNTMIEKF-NHCUHLMSSA-N 425.976 4.951 0 1 IJAF Cc1c2c(cc3c1C[C@@H](O)CC3)[C@]13CC[C@H]([C@H](C)[C@@]4(OC(C)(C)[C@@H](C)[C@H]4O)O1)[C@@]3(C)C=C2 13378485 VBISPJCTWIICDB-CEYLDZSPSA-N 438.608 4.651 0 1 IJAF N=C(N)c1ccc2ccc(CN(CCc3c[nH]cn3)C(=O)c3cccc4ccccc34)cc2c1 28521140 BFXZEJARMWTQJO-UHFFFAOYSA-N 447.542 4.885 0 1 IJAF O=S(=O)(c1cccs1)N1CCOc2ccc(COCc3ccc(Cl)cc3)cc2C1 33170871 MJEGIZFOHWGWHN-UHFFFAOYSA-N 449.981 4.702 0 1 IJAF COc1ccc(CN2CCN([C@H](c3ccc(C)cc3)[C@H](O)c3ccc(C)cc3)CC2)cc1 39239003 UJVHPRXCUOXYQR-VSGBNLITSA-N 430.592 4.905 0 1 IJAF COCCn1c(C[C@@H](C)c2ccccc2)nc2c(NCCCc3ccccc3)ncnc21 82180005 ARURTPJOPVBKQO-HXUWFJFHSA-N 429.568 4.864 0 1 IJAF CSCC[C@H](Nc1nc(-c2ccc(Cl)s2)cs1)C(=O)NCC(F)(F)F 82195941 VSVXSJDHHSBBBJ-QMMMGPOBSA-N 429.942 4.737 0 1 IJAF COc1cccc(CN(CCN2CCCCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1 95590347 VRZUDQNRTCEYKK-UHFFFAOYSA-N 433.556 4.605 0 1 IJAF COc1ccc2ccn(CCCCN3CCN(c4cccc5sccc45)CC3)c(=O)c2c1 115085062 VNFXFHGUVVNZTJ-UHFFFAOYSA-N 447.604 4.827 0 1 IJAF CCCCn1nc(C(C)(C)C)s/c1=N/C(=O)c1cc(C(F)(F)F)ccc1ON(C)C 169708257 SPPHBCGCOFDJHX-HKOYGPOVSA-N 444.523 4.658 0 1 IJAF CC(C)[C@@H]1c2ncn(-c3cnccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl 218532374 RHCOFPRUWCRZDY-LJQANCHMSA-N 449.864 4.730 0 1 IJAF C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O 219956485 VXOVWFJOWNESCS-PGYXGQNHSA-N 428.610 4.962 0 1 IJAF in-vitro CC[C@@H](C)n1cc(Cl)c(-c2nc3c(Cl)ncc(I)c3[nH]2)n1 587078815 BPQLMTKFTJYDEP-ZCFIWIBFSA-N 436.084 4.704 0 1 IJAF COc1ccc(C(=O)c2ccccc2-c2nc3cncc(Br)c3[nH]2)cc1F 587145286 VYNZAHWWNLDWKN-UHFFFAOYSA-N 426.245 4.766 0 1 IJAF COc1ccc2c(c1)CC[C@@](N)(c1nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]1)C2 587245902 ATRAYBIJRCVRHB-SFHVURJKSA-N 429.364 4.952 0 1 IJAF C[C@@]1(c2ccc(Br)cn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587320480 ALIWHAWOZAEQFI-CTNGQTDRSA-N 428.257 4.963 0 1 IJAF CCOC(=O)[C@@H]1CCc2ccccc2[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587352370 XBRJHRCYCHCQBJ-LLGBQNBKSA-N 446.474 4.911 0 1 IJAF COc1cc2c3c(c1)O[C@@]1(C(Oc4ccccc4)=C(C)Oc4cc(O)ccc41)[C@@H](C2)C3=O 587453999 QQLGNFLFZCFCRP-RXFWQSSRSA-N 428.440 4.747 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(Br)ccc1N1CCOCC1)CC2=O 587456787 BEIQMMPJAMFVRI-OAQYLSRUSA-N 446.341 4.650 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]c2ccnc(C(F)(F)F)c12 587553135 DVNUTERIXHVCQV-PXNSSMCTSA-N 426.350 4.990 0 1 IJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(COc3cccc(C)c3C)[nH]c2c1 587564514 UTISMFRWXKXQJU-UHFFFAOYSA-N 437.521 4.568 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Br)ccc3c2OCO3)N1 587677740 ITXPZVQNXPAFBQ-PWJLMRLQSA-N 443.110 4.703 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(Cc3ccc(Cl)cc3)nn2)N1 587697734 MOWLVAXHYCLJQF-JEOXALJRSA-N 435.728 4.505 0 1 IJAF CCOC(=O)C[C@]1(c2ccccc2Cl)N[C@@H](C)Cc2ccc(F)c(Br)c21 587700122 UUCGYCLOWFUFMJ-FKIZINRSSA-N 440.740 4.973 0 1 IJAF CCN(C)C(=O)Oc1cccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587740360 JMXJNYPMOPPKBL-ZSEKCTLFSA-N 435.337 4.836 0 1 IJAF CCCOc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc2nc(N)oc12 587747135 PFUDHNVSPVXLTF-XTZNXHDOSA-N 434.309 4.724 0 1 IJAF C[C@@H](C(=O)O)n1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587760023 WOSBVASBUAILLW-XAAFQQQXSA-N 431.305 4.812 0 1 IJAF CCOC(=O)C[C@@]1(CCc2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587795368 IOUZQEZLBLVFDJ-OYHNWAKOSA-N 434.349 4.904 0 1 IJAF COc1ccc([C@@H]2NCCc3ccc(C(=O)N(C)C)cc32)cc1COc1ccccc1C 962919650 CDXHWZZIUFCJAP-SANMLTNESA-N 430.548 4.520 0 1 IJAF CN(C)C(=O)c1ccc2c(c1)[C@@](c1ccc(Br)c(F)c1)(C(C)(C)C)NCC2 962924467 KHCJLCSDODCQBE-QFIPXVFZSA-N 433.365 4.725 0 1 IJAF COc1cccc2c3c(cnc12)CCN[C@]3(c1ccc(C2OCCO2)s1)C1CCCC1 963058419 OHTSFVRVIRPAES-VWLOTQADSA-N 436.577 4.930 0 1 IJAF Oc1ccc2c(c1)[C@@]13CCN(CC4CC4)[C@@H](C2)[C@@]12CC[C@H]1[C@H]3[C@@H](CN1c1ccccc1)C2 1772580596 QRVIHLRCMHRVCQ-ZWHGKXNZSA-N 426.604 4.976 0 1 IJAF Cc1nn(-c2ccccc2)c2c1[C@@H](/C=C/c1ccc(C(F)(F)F)cc1)CS(=O)(=O)O2 1857534509 RDTHPWBICAJUEK-JCVNQNCUSA-N 434.439 4.719 0 1 IJAF CC[C@H](C)C(=O)O[C@@H]1C=C(C(=O)OC)[C@H](CCC2=CCOC2=O)[C@@]2(C)CCCC(C)(C)[C@H]12 2356438252 YBMSFCWUGRODRH-RDCHQGPRSA-N 446.584 4.770 0 1 IJAF C[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](O)C[C@]1(O)C(C)(C)[C@@H](OC(=O)c3ccccc3)CC[C@@]21C 2356653740 JENJAVUBNFGCEZ-IBALKCNASA-N 438.564 4.719 0 1 IJAF CCc1ccc([C@@H]2CN3C(=O)CN(C4CCCC4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2138505 URJUEIZDCMMAJU-RBISFHTESA-N 441.575 4.704 0 1 IJAF biogenic CCCCCc1nc2c(-c3ccc(Cl)cc3)n[nH]c2c(=O)n1NC(=O)c1ccccc1 49034322 PBNRVEHSTJRXNZ-UHFFFAOYSA-N 435.915 4.557 0 1 IJAF COc1ccc(NC(C)=O)cc1CN1CCC(=O)[C@H](C(c2ccccc2)c2ccccc2)C1 72114517 KSPUFTHRXQCPKQ-RUZDIDTESA-N 442.559 4.877 0 1 IJAF CC1=CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)[C@H]3C=C12 82051979 IQLFGAYBCMLNJE-AFFJLAOCSA-N 441.999 4.858 0 1 IJAF COc1cc2nc(NCCc3ccc(O)cc3)nc(NCc3ccc(C)cc3)c2cc1OC 82130224 DUQQQKAVAIYPEW-UHFFFAOYSA-N 444.535 4.928 0 1 IJAF CNC(=O)c1ccccc1Nc1c(Br)cnc2[nH]c(-c3ccc(F)cc3)nc12 95595919 YGBBFQIVPKSHOI-UHFFFAOYSA-N 440.276 4.630 0 1 IJAF O=C(c1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95874108 NEWPXDOYLDDAMC-VJGNERBWSA-N 444.550 4.558 0 1 IJAF Cn1ccc2c(CN3C(=O)CCCC34CCN(c3cnc5ccccc5n3)CC4)cccc21 96173082 ITYCFGYDQTYTHU-UHFFFAOYSA-N 439.563 4.673 0 1 IJAF COc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3nc(SC)nc(O)c32)cc1OC 103948635 KVBHCSQBGQCPKV-INIZCTEOSA-N 427.526 4.771 0 1 IJAF CCOc1cc([C@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)OCCSCC)ccc1O 104075859 NOWUXHPVIPCCQA-OAQYLSRUSA-N 431.554 4.895 0 1 IJAF Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)[C@@H]1CCC[C@@H](C2)N1 113219712 CEMKUBGZRHQMRM-CVDCTZTESA-N 425.532 4.648 0 1 IJAF CCC[C@H](Nc1cncc(-c2ccc(NC(=O)NCC)c(OC)c2)n1)c1cncc(C)c1 136089045 TVLVJFNVLKAKBO-IBGZPJMESA-N 434.544 4.950 0 1 IJAF CN1C(=O)CCc2ccc(NC(=O)N[C@@H]3C[C@@](C)(CF)Oc4cc(Cl)ccc43)cc21 143622212 JGAVGZSQVDBMFP-VGSWGCGISA-N 431.895 4.623 0 1 IJAF COc1ncccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1 169695071 PBLWBFXYPFTGGY-WOJBJXKFSA-N 448.544 4.707 0 1 IJAF COc1ncccc1[C@H]1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccsc2)nc1 169696982 VQVTVRRFKOKARY-FQEVSTJZSA-N 445.548 4.984 0 1 IJAF Cc1occc1C(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccnc(OC(C)C)c3)C2)cc1 169709408 KYSQEFAHDNZAGW-MBSDFSHPSA-N 449.551 4.919 0 1 IJAF CCc1ccc([C@@H]2C[C@@H](C(=O)Nc3ccccc3)CN(C(=O)c3scnc3C)C2)cc1 204893767 FOOYAKJFNSHGKI-NHCUHLMSSA-N 433.577 4.899 0 1 IJAF CC[C@H](C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccccc1)c1ccccc1 254011692 IAJGGCXCYVPYCQ-NKKJXINNSA-N 435.564 4.900 0 1 IJAF NC(=O)c1cc(-c2ccc(OC(=O)NC3CCCCC3)cc2)n(-c2ccc(Cl)cc2)n1 299864923 SDZBCYTXFXJDBT-UHFFFAOYSA-N 438.915 4.713 0 1 IJAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@]3(C)[C@H]1[C@H]2C 299872640 QOLRLLFJMZLYQJ-BGYZSMTASA-N 430.629 4.973 0 1 IJAF CCOC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)Nc4cccc(C)c4C)cc3)nc2c1 586946700 CQZDINKAOARWQY-UHFFFAOYSA-N 449.532 4.824 0 1 IJAF C[C@]1(CC(=O)NC2CCCCCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332997 HCJQCBASQSYBEV-ILBGXUMGSA-N 425.500 4.878 0 1 IJAF CCOC(=O)CC[C@@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338524 OGWGSQXITCOKSY-ZCYQVOJMSA-N 435.451 4.524 0 1 IJAF CC1(C)C(=O)Nc2ccc([C@]3(CCC(=O)O)CC(=O)c4ccc5c(c4O3)CCCC5)cc21 587527127 SXWMVWVBEQPCIP-SANMLTNESA-N 433.504 4.521 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]c2ncc(Br)cc12 587546535 OPANGUAMNSAJAM-YLJYHZDGSA-N 437.249 4.734 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12CCC(C(=O)O)(c1ccccc1)CC2 587610547 QGFMZGHZZUFUCI-ZUOMXFFYSA-N 430.456 4.689 0 1 IJAF CCOC(=O)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)c1cccc(Cl)c1 587621866 MTNVKASZYXLKMD-UHFFFAOYSA-N 446.688 4.868 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(C(=O)O)cc2)(C(F)(F)F)N1 587709150 ITPGCDWUXUNISC-HUTHGQBESA-N 432.211 4.627 0 1 IJAF COc1ccccc1C(=O)C[C@@]1(C(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587723478 XGWBPOMPQATOBS-BIBXISHDSA-N 442.275 4.864 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2F)(C2CCN(C)CC2)N1 587726274 HUSBBAYDSIBFOU-PEBXRYMYSA-N 435.356 4.847 0 1 IJAF Cc1ccc(Cn2cc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)ccc2=O)cc1 587773572 KCUNTMYAIYIVDZ-NPMXOYFQSA-N 441.344 4.730 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(C(=O)C3CCOCC3)c2)N1 587833500 GPAATFBKSJGBAL-YEJXKQKISA-N 432.333 4.821 0 1 IJAF CCOC(=O)Nc1snc(C)c1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587854025 BAXOBKCAMWRGER-YYSFKGJASA-N 442.354 4.719 0 1 IJAF Cc1cc(C)cc(C(=O)Oc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c1 653706746 RXRBVJIEDVXXOQ-RUZDIDTESA-N 439.515 4.752 0 1 IJAF CCc1ccc(-c2nc3ncccn3c2[C@H]2NCCc3cnc4c(OC)cccc4c32)cc1 963057835 OXNMDPGIYXDRBT-VWLOTQADSA-N 435.531 4.751 0 1 IJAF Cc1cccc([C@]2(c3ccc(C4OCCO4)s3)NCCc3c(C(=O)O)cccc32)c1C 963119139 CTYCMRBUNDCUBE-VWLOTQADSA-N 435.545 4.546 0 1 IJAF CCOc1ccc(COc2cccc([C@H]3NCCc4c(C(=O)O)cccc43)c2)cc1OCC 963126582 WAVNPASPLVFYBH-AREMUKBSSA-N 447.531 4.996 0 1 IJAF CC(C)(C)NC(=O)N1CCn2c(c(C(N)=O)c(-c3ccc4ccccc4c3)c2C2CC2)C1 1772641577 VICWGQAMRGZOAE-UHFFFAOYSA-N 430.552 4.608 0 1 IJAF C[C@@H]1CCCC[C@@H]1N(C)C1CCN(CCCNC(=O)C=Cc2ccccc2Cl)CC1 1857589868 FLDUIORQSZUCFH-YKSBVNFPSA-N 432.052 4.834 0 1 IJAF C[C@@H]([C@H]1CCCCCN1C)[C@]1(O)C[C@H](O)[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356650306 ADJSALUATZOABZ-OCPPKVGQSA-N 445.688 4.523 0 1 IJAF COc1ccc(C(=O)Nc2cccnc2SC[C@H]2CCCN3CCCC[C@H]23)cc1OC 2356747981 KSFQUUGZZMFUQK-UYAOXDASSA-N 441.597 4.708 0 1 IJAF CC(C)C=CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC(=O)[C@]4(C)[C@H]3CC[C@@]21C 2356785662 ALXNXYWEOUSLIS-ZAYFQFDGSA-N 432.645 4.509 0 1 IJAF COc1cccc2cc([C@@H](C)N(CCCN3CCOCC3)C(=O)Nc3ccccc3)oc12 20730243 ZPINVZYIFKJWAW-LJQANCHMSA-N 437.540 4.759 0 3 IJAF C[C@@]1(C(=O)NC2CCN(Cc3ccccc3)CC2)CCN1Cc1ccc2ccccc2c1 61902505 RPQMQURCAKLHKJ-NDEPHWFRSA-N 427.592 4.585 0 3 IJAF O=C(NCc1ccccc1Br)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccsc1 4050274 CQOJQGJWSHEHIU-QUCCMNQESA-N 441.350 4.919 0 1 IJAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2C(=O)N1CCCc2ccccc21 13742739 RRUPVLIBPJJDSA-LSCUTIGGSA-N 432.608 4.879 0 1 IJAF COc1cc(O)c2c(c1Cc1ccc(O)cc1)CCc1c-2ccc2c1C[C@@H](C(C)(C)O)O2 14709572 OCGQQYGGYOKOMB-VWLOTQADSA-N 432.516 4.537 0 1 IJAF biogenic O=S(=O)(c1ccccc1)n1ccc([C@H](c2ccc(Cl)cc2Cl)n2ccnc2)c1 29562685 NNXINYCSCJUTLO-HXUWFJFHSA-N 432.332 4.866 0 1 IJAF CCCN(CCCCNC(=O)c1ccc2ccccc2c1)[C@H]1CCc2nc(N)sc2C1 40423298 ZIWNVFRTTBQUSJ-NRFANRHFSA-N 436.625 4.658 0 1 IJAF CC[C@@H](Cc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2O)cc1)C(=O)O 72106165 ALEJRJSBSGWGCD-IBGZPJMESA-N 443.499 4.631 0 1 IJAF CC1(C)OC[C@H](COc2cccc3c2CCc2cc(Nc4ccccc4N)ccc2C3=O)O1 95579957 VYXVBYMAOYZQLU-IBGZPJMESA-N 444.531 4.872 0 1 IJAF O=C(Nc1ccc(Cl)cc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2CC1CCCC1 95893446 IRHQHVPJGSHBFU-VJBWXMMDSA-N 425.960 4.711 0 1 IJAF CCCSc1nc(N2CCC[C@@H](C(C)(C)C(=O)O)C2)ccc1C(=O)NC1CCCCC1 117699026 GTUDBQDYDZTOGI-QGZVFWFLSA-N 447.645 4.973 0 1 IJAF O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cc(F)ccn4)ccn23)c1 139559061 GUKLJPKDSMJFLV-UHFFFAOYSA-N 429.377 4.886 0 1 IJAF Fc1ccc(CC2CCN(c3nc4cnc(Cl)cc4nc3NC3CC3)CC2)c(F)c1 144266898 ZSMHCVLQLCALPJ-UHFFFAOYSA-N 429.902 4.990 0 1 IJAF O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(Cl)cc4[nH]3)ccnc2N1 150308708 QQVFDHSYAIQCPZ-FKBYEOEOSA-N 444.878 4.930 0 1 IJAF CN(Cc1nc2ccc(Sc3ccccc3)cc2[nH]1)S(=O)(=O)c1ccc(F)cc1 587170955 VRUQGNTVTHPNKB-UHFFFAOYSA-N 427.526 4.674 0 1 IJAF COc1cc2c3c(c1)O[C@@]1(c4cccc(CC(=O)O)c4Oc4c1ccc(C)c4C)[C@@H](C2)C3=O 587454387 TUQCLHQYHMRRSZ-CCLHPLFOSA-N 442.467 4.736 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(/C=C/C(=O)O)=COc2ccc(Cl)cc21 587458572 ABKZARLJFMHRCG-YNYHDPJCSA-N 426.852 4.776 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC[C@@H](NC(=O)OC(C)(C)C)C/C1=C/N(C)C)CC2=O 587469115 IJIMZSBNUIPLDV-GIHAJTESSA-N 444.572 4.571 0 1 IJAF CC(C)(C)OC(=O)N1CCC[C@@H]1[C@H]1COCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517681 RZWNMRAKNXULKJ-YPCDYVTLSA-N 441.568 4.705 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Br)cc3[nH]ncc23)N1 587681695 KGSDOZRERTWMHD-QPFGOUBPSA-N 439.126 4.851 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCN(CCc3ccc(F)cc3)CC2)N1 587736641 SVBOLLHFTKHJCG-OAHLLOKOSA-N 435.356 4.795 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C/N(C)C)(c2cccc3ncoc23)N1 587739968 IWHFHSFGLBUOTB-YVSNHVIHSA-N 430.321 4.583 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2c[nH]c(C(=O)O)c2)(C2CCCCC2)N1 587794030 SKLOYWCITNEOIG-QKVFXAPYSA-N 435.337 4.973 0 1 IJAF COc1ccc2c(c1OC)[C@H](c1cc(C)c(OC)c(C)c1)N(C(=O)c1ccccc1N)CC2 963137373 DSHWXKVEIUMMPG-DEOSSOPVSA-N 446.547 4.699 0 1 IJAF CC1(C)C[C@]2(N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2cc(F)ccc2O1 963186240 UOWKZEXPPADOTC-VLIAUNLRSA-N 443.824 4.902 0 1 IJAF O=C(c1nnc(NCCc2cccnc2)o1)c1nc2ccc(-c3ccccc3)cc2s1 1772592344 BJOKTAKJEPJPMP-UHFFFAOYSA-N 427.489 4.627 0 1 IJAF CC[C@H](C)Oc1c(O)cc(Br)c2c1CN1CCc3cc(OC)c(O)cc3[C@@H]1C2 1772599289 ZBZKFPABDUHJCS-SGTLLEGYSA-N 448.357 4.702 0 1 IJAF Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(C(C)(C)C)cc3)N2S(C)(=O)=O)cc1 1857589845 BQZNKBITSVFTDT-VXKWHMMOSA-N 427.566 4.751 0 1 IJAF O=C(Nc1ccc(NS(=O)(=O)C(F)(F)F)c(Cl)c1)c1cccc(C(F)(F)F)c1 1857602362 HAWZPUZJIHMDBB-UHFFFAOYSA-N 446.756 4.873 0 1 IJAF C[C@H](C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(F)c1)c1ccc2c(c1)CCC2 1911577419 BOPPURWNTGIOEI-AWEZNQCLSA-N 431.433 4.939 0 1 IJAF COC(=O)[C@@H]1[C@H]2[C@@H]3[C@H](c4cccs4)Nc4ccccc4[C@@H]3N(C(=O)OC(C)(C)C)[C@@H]12 206035733 HZZSKXVKQGULKV-QONVVCGCSA-N 426.538 4.611 0 3 IJAF CC(C)Oc1cc(-c2ccc(CCN[C@@H](C)[C@H](O)c3ccc(O)cc3)cc2)ccc1C(=O)O 3933379 DEYPUPDCHHTJFV-QYBDOPJKSA-N 449.547 4.799 0 1 IJAF C[C@@H](NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccccc1)c1ccc(F)cc1 4044353 OCYFBGFKMAGNHH-LAMXGVLKSA-N 431.511 4.861 0 1 IJAF COc1ccc2c(c1OC)-c1cc(ccc1O)CCC(=O)O[C@@H]1C[C@@H]3CCCCN3[C@H]2C1 14828688 RYMSMTOEKVDTDB-UEXGIBASSA-N 437.536 4.624 0 1 IJAF endogenous,in-man Cc1c(C(=O)NCCN(C)C)oc2ccc3c(c12)C(=O)C[C@@](C)(c1ccc(Cl)cc1)O3 20417978 NJOGOGHMZFQMIS-DEOSSOPVSA-N 440.927 4.567 0 1 IJAF S=C(NN1CC=C(c2ccc3[nH]cc(CCN4CCCC4)c3c2)CC1)c1ccccc1 27857316 ACAQTMICMMVXHA-UHFFFAOYSA-N 430.621 4.776 0 1 IJAF Cc1cc(N[C@H](CC(C)C)C(=O)NCc2cccc(F)c2)nc(NCCc2ccccc2)n1 53201270 IZIGIXWUSVYXFT-HSZRJFAPSA-N 449.574 4.722 0 1 IJAF O=C1COc2ccc(Cl)cc2N1Cc1nnc(CCc2ccc(Cl)cc2)n1C1CC1 71316709 PUVUQMBSXQATIU-UHFFFAOYSA-N 443.334 4.631 0 1 IJAF CC(C)N(C(=O)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)c(O)c1)C(C)C 72190157 LBVCAMSVLTWBRT-UHFFFAOYSA-N 441.572 4.563 0 1 IJAF investigational COc1ccccc1CCNC(=O)c1cnc(N2CCC(C)CC2)nc1-c1ccccc1F 82160059 GTRBGUVNNBITHR-UHFFFAOYSA-N 448.542 4.500 0 1 IJAF CCN(c1c(OC)nn2c(-c3c(OC)cc(COC)cc3OC)csc12)C1CCC1 96172592 IFHDMLBXNGHZNE-UHFFFAOYSA-N 431.558 4.614 0 1 IJAF O=C1C([C@H](c2ccccc2)N2CCOCC2)=C(O)[C@@H](c2ccccc2)N1c1ccccc1 102979450 PNYYAMINXCXVFC-LOSJGSFVSA-N 426.516 4.660 0 1 IJAF COC(=O)[C@H]1C(O)=C2C(=Nc3ccccc3N[C@H]2c2cc3c(cc2Cl)OCO3)C[C@H]1C 103946853 NUZPSUTWBVJMGG-GGBNCZTISA-N 440.883 4.949 0 1 IJAF Fc1ccc(-c2csc3ncnc(N4CCC(COCCN5CCCC5)CC4)c23)cc1 146521867 LJGVVXQXHWOACA-UHFFFAOYSA-N 440.588 4.826 0 1 IJAF O=C(C[C@@H]1CNC(=O)c2cc(-c3cccc(C(F)(F)F)c3)cn21)NCC1CCCCC1 169332453 PKRBTUYJUUCTBM-LJQANCHMSA-N 433.474 4.545 0 1 IJAF [C-]#[N+]c1cccc(-c2ccc3c(c2)[C@@]2(N=C(N)N(C4CC4)C2=O)C2(CCC(OC)CC2)C3)c1 201224087 WHOUPYXUJIDWIV-DFTBRHRKSA-N 440.547 4.550 0 1 IJAF CC(=O)N1CCc2c(c(-c3cccc(C(F)(F)F)c3)nn2Cc2ccc(Cl)nc2)C1 204891791 BXZUCXUWIUBPSF-UHFFFAOYSA-N 434.849 4.570 0 1 IJAF O=S(=O)(c1cc(-c2nc3ccc(Cl)nc3[nH]2)ccc1Cl)N1CCc2ccccc21 586955675 RRINUQHDDUODKQ-UHFFFAOYSA-N 445.331 4.683 0 1 IJAF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3ccc(C(=O)O)cc3[nH]2)c1C=O 586968195 OTNXWVWRVZSHHF-UHFFFAOYSA-N 440.912 4.573 0 1 IJAF COC(=O)c1ccnc2[nH]c(-c3ccccc3OCc3ccc(Br)cc3)nc12 586998560 MPRWWVVXBQJMCT-UHFFFAOYSA-N 438.281 4.753 0 1 IJAF CCCc1nc(-c2nc3c(I)cccc3[nH]2)nn1-c1ccccc1F 587157159 WTPTYKJAAZWFEI-UHFFFAOYSA-N 447.255 4.507 0 1 IJAF Fc1ccc(Br)c(-c2nnc(CCc3nc4ccc5ncccc5c4[nH]3)o2)c1 587158234 UVCCQKBMYGXGPF-UHFFFAOYSA-N 438.260 4.848 0 1 IJAF O=C(O)c1ccc2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)[nH]c2c1 587170756 INVBQVBOGGVCMR-UHFFFAOYSA-N 445.859 4.521 0 1 IJAF CC(C)(C)OC(=O)NC[C@@]1(C2CCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335595 KPKWYOVVCDIVLZ-BWKNWUBXSA-N 441.499 4.954 0 1 IJAF CN(C)c1ccc(N2CCC3(CC2)Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)cc1 587343937 LRKLKVJAIMSNGG-RUZDIDTESA-N 446.522 4.995 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cnccc1C)(c1cncc(Br)c1C)O2 587371198 JGKIYNFXNAPCEQ-JOCHJYFZSA-N 438.325 4.656 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CCCOC(=O)c1ccc(O)cc1)(c1ccccc1)O2 587400256 MCTSYPNROGICJT-SANMLTNESA-N 431.488 4.781 0 1 IJAF COc1ccc(-c2ccnc(-n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)n2)cc1 587657436 WUYVJXHUSFAFST-UHFFFAOYSA-N 442.425 4.797 0 1 IJAF CCOc1ccc(-c2nn(C(=O)c3cccc(F)c3)c(=O)c3ccccc23)cc1OCC 587672304 TWVRJHFPJDOUSH-UHFFFAOYSA-N 432.451 4.689 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@]2(C)CCN(C(=O)OC(C)(C)C)C2)N1 587761368 PKAXXUGMJWNKJL-XSXHMXBXSA-N 427.358 4.811 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)[C@H]2c1ccncc1 587779063 PWUGBGSIAUIDHP-QPTLAOIZSA-N 437.312 4.741 0 1 IJAF COCCCOc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587792415 KXDGTICGNJNWDJ-YEJXKQKISA-N 438.337 4.636 0 1 IJAF CSc1ccc([C@@]2(CCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587843463 IKOOKOPATAXBFY-MPBGBICISA-N 438.362 4.953 0 1 IJAF CC(C)(C)OC(=O)N1C=C[C@@]2(CC1)NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962957340 OFCMUUBDSPAHPR-QFIPXVFZSA-N 438.490 4.707 0 1 IJAF COc1cccc2c3c(cnc12)CCN[C@@]31C[C@@H](NC(=O)C2CCCCC2)c2ccsc21 963053038 FXBITWWWSQTAQH-IBVKSMDESA-N 447.604 4.836 0 1 IJAF O=C(N[C@@H]1C[C@]2(NCCc3ccc(O)cc32)c2sccc21)c1cccc(C(F)(F)F)c1 963342698 SBBNBSRGXIUHKC-DENIHFKCSA-N 444.478 4.737 0 1 IJAF CCOC(=O)C[C@]1(CSCC)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963816565 DXPWJMBNNBWDSW-RUZDIDTESA-N 438.593 4.794 0 1 IJAF O=C(CCSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)NC1CCCCC1 1772614550 OPNXDVLAXBJIMK-UHFFFAOYSA-N 446.576 4.798 0 1 IJAF COC(C)(C)[C@@H]1CC[C@@]2(C)C[C@H]1C1=C([C@H](CC(C)=O)OC1=O)[C@H]2C=COC(=O)C=C(C)C 2356384843 CVIBPCJGWXXHLP-QVAAMCLDSA-N 444.568 4.688 0 1 IJAF O=C(Cc1ccccc1Oc1ccccc1)N1CCN(Cc2c[nH]cn2)c2ccccc2C1 13803050 XATUCUFFSFYWEE-UHFFFAOYSA-N 438.531 4.794 0 1 IJAF C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)Oc2ccccc2)C1 27902051 VQBJRQBKKILJEP-MZSWAKDXSA-N 440.536 4.822 0 1 IJAF COc1ccc(-c2cc(-c3ccncc3)nc(N3CCN(Cc4ccccc4)CC3)n2)cc1 28473673 JHGKWXLLDHFTPB-UHFFFAOYSA-N 437.547 4.536 0 1 IJAF CCCNC(=S)O[C@H](CCc1ccc(C[C@H](OCC)C(=O)O)cc1)c1ccccc1 28822016 YPMQGWDAIMUHGN-YADHBBJMSA-N 429.582 4.694 0 1 IJAF CCC[C@H](Nc1cc(C)nc(-c2ccc(NC(=O)NCC)c(OC)c2)n1)c1cccnc1 43070517 QCNUQZOJWJEVSM-IBGZPJMESA-N 434.544 4.950 0 1 IJAF CCC[C@@H](Oc1cnn(-c2cccc(CC)c2)c1)c1ccc(C(=O)NCCC(=O)O)cc1 73240591 BOVGXLSWVBPQFZ-HSZRJFAPSA-N 435.524 4.559 0 1 IJAF CN1CCC[C@H]1CCn1c(-c2ccoc2)nc2c(NCc3cccc(Cl)c3)ncnc21 82181151 KZQPRMFQHAVOBT-IBGZPJMESA-N 436.947 4.836 0 1 IJAF CN(c1ccc([C@](O)(Cc2ccccc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 84690367 OVTATVLBBXTEKN-OAQYLSRUSA-N 435.467 4.504 0 1 IJAF CO[C@@H]1Cc2sc([C@@H](O)c3ccccc3)cc2C2(CCN(Cc3ccccc3)CC2)O1 84757072 UMYWBSZKHRPVCV-DQEYMECFSA-N 435.589 4.866 0 1 IJAF CN(C)CCOC(=O)C(CN)(Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1 95576616 JPUPJBPRUXEGEO-UHFFFAOYSA-N 440.587 4.828 0 1 IJAF COc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1 96283866 OQEFZDKDXVHSRX-UHFFFAOYSA-N 446.507 4.814 0 1 IJAF O=C(Nc1ccc(CNc2nc(N3CCC3)nc3ccccc23)cc1)c1ccc(F)cc1 144482710 FDBTXMURTPTNCO-UHFFFAOYSA-N 427.483 4.843 0 1 IJAF Cc1ccc(C(=O)Oc2ccc([C@@H](O)CNC(C)(C)C)cc2OC(=O)c2ccccc2)cc1 169329182 KVMUMURNVMNXFS-QFIPXVFZSA-N 447.531 4.855 0 1 IJAF COCCN(C)c1ccc2nc(C3CC3)nc(N3CCC(c4ccccc4OC)CC3)c2c1 219552257 DROZWECPKCAFDI-UHFFFAOYSA-N 446.595 4.982 0 1 IJAF COc1ccc(CCC(=O)c2c(O)cc(O)c3c2O[C@@H](c2ccc(O)cc2)[C@@H](C)C3)cc1 238784914 QNDNQAHSULOFQP-ODCWNRFASA-N 434.488 4.940 0 1 IJAF COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc(OC)c(Cl)c3)CC1)c1cccn1-2 299832812 TZVKLOBAQHLBCP-UHFFFAOYSA-N 437.927 4.705 0 1 IJAF CN(C(=O)c1cc(-c2ccccc2)[nH]n1)c1ccc(OCB2C=Cc3ccccc3N2)cc1 473098066 FGMLVHPSPQYGBO-UHFFFAOYSA-N 434.308 4.941 0 1 IJAF O=C1c2ccoc2CC[C@H]1Cc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 586906605 DIRZRTHINKIROA-QMMMGPOBSA-N 429.192 4.805 0 1 IJAF Cc1c(F)ccc2nc(CSc3nc4ccccc4nc3N3C[C@@H](C)O[C@H](C)C3)[nH]c12 586969780 ZVJNOPQKACFAIK-ZIAGYGMSSA-N 437.544 4.860 0 1 IJAF O=S(=O)(c1ccc2nc(-c3csc(-c4ncccc4Cl)n3)[nH]c2c1)C(F)(F)F 587016920 FAFYNOIYPVOLGS-UHFFFAOYSA-N 444.847 4.695 0 1 IJAF O=C(O)c1cc2nc(-c3cccc(Nc4nc(-c5ccccn5)cs4)c3)[nH]c2cc1F 587021475 OBTSQSNPTSTDRV-UHFFFAOYSA-N 431.452 5.329 0 1 IJAF O=C(O)c1cc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c2cc1F 587025559 HMGRLGVMWOHHLT-VMDGZTHMSA-N 427.501 4.537 0 1 IJAF Cc1cc2nc(C[C@H](N)c3ccc(Br)cc3F)[nH]c2cc1Br 587142556 FIZDIVSRUKKKHT-ZDUSSCGKSA-N 427.115 4.778 0 1 IJAF COc1ccc(-c2nnc(-c3ccc4nc([C@@]5(N)C[C@@H]5c5ccccc5F)[nH]c4c3)o2)cc1 587157364 SXFURZOTYPKVTD-IQGLISFBSA-N 441.466 4.769 0 1 IJAF CCOc1ccc([C@@H]2Oc3ccccc3[C@@]3(CC(=O)c4cc(C)cc(N)c4O3)C2=O)cc1 587412297 MSOLPHDBHDSWOP-OZXSUGGESA-N 429.472 4.539 0 1 IJAF COc1cc2c3c(c1)O[C@]1(c4ccccc4C(=O)c4c(Br)cccc41)[C@@H](C2)C3=O 587419712 YGDPRTATAUKCKW-XDHUDOTRSA-N 447.284 4.693 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(F)ccc(C2OCCO2)c1Cl 587558301 WINVUIUCHADMFV-PGRDOPGGSA-N 442.826 4.933 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@]2(CC[C@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)C1 587593573 KKBKEEMBZRJRDH-QTLGCAHFSA-N 437.492 4.514 0 1 IJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)NC3CC3)c(=O)c3ccccc23)c(O)c1 587661415 POMCOFHJEZQBQE-UHFFFAOYSA-N 448.567 4.896 0 1 IJAF COc1cccc([C@@]2(CC(=O)C(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587719212 KRRNSANNQDCDAP-BIBXISHDSA-N 442.275 4.599 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(F)c(O)c(Br)c2)N1 587720554 NOBLMUPXMAMDQH-ZIDLFYJRSA-N 433.090 4.819 0 1 IJAF Cc1nn(C(=O)OC(C)(C)C)c(C)c1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587759655 UXJYHUFWURNVPB-MGNBDDOMSA-N 438.341 4.808 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(C(=O)OC(C)(C)C)C2(C)C)N1 587771731 XCYXHDDMYMOYOZ-MPBGBICISA-N 427.358 4.737 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(N1)c1cc(O)ccc1-c1ccc(O)cc12 587830077 AXWPUDCHKRVNSU-LLVKDONJSA-N 426.285 4.806 0 1 IJAF CSc1ccc([C@]2(CCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587848772 XUUORDXVRZPVAM-ODXCJYRJSA-N 438.362 4.953 0 1 IJAF O=C1[C@H]2C[C@H]3C[C@@H]1C[C@@](c1nc4cc(OC(F)(F)F)cc(Br)c4[nH]1)(C3)C2 587970031 XHVHRJZYJRZREV-JIIRDLKHSA-N 429.236 4.871 0 1 IJAF O[C@@H]1[C@@H](CN2CCN(Cc3ccccc3)CC2)CCC1(c1ccccc1)c1ccccc1 653699345 AZUVKMJOVZWFAQ-LEAFIULHSA-N 426.604 4.561 0 1 IJAF COC(=O)c1ccc([C@H]2c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)cc1F 961779687 UXYLQPDSGZSOTN-QFIPXVFZSA-N 440.515 4.853 0 1 IJAF Cc1cc(Br)c(F)c([C@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c1 962669617 PYGBFTVALYLHCN-DENIHFKCSA-N 443.316 4.633 0 1 IJAF Cc1ccncc1[C@]1(c2ccc(Cl)cc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962965505 LFKBAYBOBDDDHW-GCJKJVERSA-N 449.284 4.866 0 1 IJAF Fc1ccc([C@H](Cn2c[n+](Cc3ccccc3F)cn2)OCc2ccccc2F)c(F)c1 1857538084 WCRJXFSJUYHXCB-DEOSSOPVSA-N 442.436 4.733 0 1 IJAF CCc1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1 1857559306 WRMGHAIELHWDTI-UHFFFAOYSA-N 442.471 4.625 0 1 IJAF Cc1ccc(N(C(=O)c2ccncc2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 1857605869 LGGRGHDPYIIRFW-DEOSSOPVSA-N 428.536 4.622 0 1 IJAF O=C1CCc2cc(CCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3 1857649862 VMAHGGSWNXWLAH-UHFFFAOYSA-N 433.527 4.614 0 1 IJAF COC(=O)[C@]1(C)C[C@H](OC(C)=O)C=C2[C@@H]1CC[C@H](C)[C@]2(C)CC[C@H](C)CCOC(C)=O 2356522377 FTDJDSZKDUKGMD-OTMBTISUSA-N 436.589 4.849 0 1 IJAF CC(=O)c1c(C)cc2ccc(-c3ccc4c(c3O)[C@@H](O)[C@@H](C(C)=O)C(C)=C4)c(O)c2c1O 2356648074 NHTFVOKKQWBTNP-CLOONOSVSA-N 432.472 4.790 0 1 IJAF C[C@H]1CO[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC[C@H]5C(=O)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(=O)C1 2356649826 ZUSFBOUWGDEMLZ-XHJLJHCDSA-N 430.629 4.815 0 1 IJAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O[C@@]12CC[C@@H](C)CO2 2356746810 RQNNMTDEYONKMC-CLZBLDEDSA-N 430.629 4.973 0 1 IJAF CCCCN1CC(=O)N2C[C@@H](c3ccc(CC)cc3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2161468 RHLKLMLPBKENFV-KDYSTLNUSA-N 429.564 4.562 0 1 IJAF biogenic COc1ccc(-c2coc3cc(OC/C=C(\C)CC[C@@H](O)C(C)(C)O)ccc3c2=O)cc1 14488289 AQMCMECFWIVQQR-VTUIFRMYSA-N 438.520 4.706 0 1 IJAF Cc1ccc(-c2ncc(C(=O)N[C@H]3Cc4ccccc4[C@@H]3O)nc2-c2ccc(C)cc2)cc1 28900285 YGAKCSKFGGMSCU-HOFKKMOUSA-N 435.527 4.816 0 1 IJAF O=c1c(O)c(-c2ccc3c(c2)OCO3)oc2cc(OCc3ccc(Cl)cc3)cc(O)c12 43062049 ZUVXTKFHFLXGGB-UHFFFAOYSA-N 438.819 4.832 0 1 IJAF C[C@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1 43065894 GLSCKISDOLHCSX-NRFANRHFSA-N 434.605 4.859 0 1 IJAF CCCCN(CC(=O)Nc1ccc(C)cc1C)Cc1ccc(OC(C)(C)C(=O)O)cc1 49054833 OOYXWGZCUHJLKA-UHFFFAOYSA-N 426.557 4.786 0 1 IJAF C[C@@]1(c2cc(Br)cc(CC(=O)c3ccc(Cl)cn3)c2)CCSC(N)=N1 96174284 MFGJCJIMSBGKQI-SFHVURJKSA-N 438.778 4.590 0 1 IJAF O[C@@H]1C[C@@H]2CCCC[C@H]2C[C@H]1N1CCC(c2ccccc2[125I])CC1 101519473 ZORGJQSIYWHYSL-DLWPQCBPSA-N 437.382 4.800 0 1 IJAF CNc1nc(NCCCN(C)C)c2sc(-c3ccc(OC(F)(F)F)cc3)cc2n1 103263075 ZCCSXSGQBCSILH-UHFFFAOYSA-N 425.480 4.662 0 1 IJAF CCOC(=O)c1sc(-c2ccccc2)nc1N1CCC(NCc2ccc(F)cc2)CC1 103278128 MMQRGBSSXPYEFJ-UHFFFAOYSA-N 439.556 4.885 0 1 IJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H](C)CNCc1ccoc1 114100786 WQDPYNKWTWXSRT-QGZVFWFLSA-N 434.964 4.505 0 1 IJAF C[C@H]1CC[C@H](C)N1c1cccc(Nc2cc(-c3cccc(C(=O)O)c3)nn3ccnc23)n1 207396220 LBITZRULMKQTRG-HOTGVXAUSA-N 428.496 4.610 0 1 IJAF CC1(C)CCc2cc(OCc3cc4onc(NS(C)(=O)=O)c4cc3Cl)ccc2C1 218184817 AHZDANPSVVVFLJ-UHFFFAOYSA-N 434.945 4.947 0 1 IJAF Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[S@@](=O)c3cccc(C)c32)cc1 299858804 GZAOXRWCOIBZSM-WJOKGBTCSA-N 432.545 4.714 0 1 IJAF C[C@H]1CCCc2sc(-n3cccc3)c(-c3nc4cc(S(=O)(=O)N(C)C)ccc4[nH]3)c21 587032395 JIJQMSCESNKNJT-AWEZNQCLSA-N 440.594 4.772 0 1 IJAF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3c(Cl)ncnc3[nH]2)cc1OC 587055969 GHNIVXXBPRRTKB-UHFFFAOYSA-N 444.278 4.596 0 1 IJAF CC(C)(C)OC(=O)N1CC(O[C@@H]2Cc3c2nc2cccc4c2c3-c2ccccc2C4=O)C1 587103931 CFIRIMGSRGNLJD-HXUWFJFHSA-N 428.488 4.679 0 1 IJAF CCS(=O)(=O)c1ccc2nc([C@@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c2c1 587149437 HEOLNEOTTCPUBQ-NRFANRHFSA-N 428.460 4.803 0 1 IJAF O=C1Oc2ccc(O)cc2C(=O)[C@H]1[C@H](Cc1cc2c3c(cccc3n1)CC2)c1ccccc1 587215839 OCKDUBAQWWGMLZ-QFQXNSOFSA-N 435.479 4.783 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3cccc(C(F)(F)F)c32)[C@H]1c1ccc(F)cc1 587332413 SGSBSXABCWEPEA-AVRDEDQJSA-N 443.352 4.757 0 1 IJAF O=C1c2ccc(O)cc2O[C@](Cc2ccccc2)([C@H]2CCCNC2)[C@@H]1c1ccc(F)cc1 587344156 GCMNKTCIOHHQHX-FBQMUFCQSA-N 431.507 4.871 0 1 IJAF COc1cccc(-c2c(CCNC(=O)C3CCOCC3)cnc3c2oc2ccccc23)c1 587363907 WUACDKBUHPSRTE-UHFFFAOYSA-N 430.504 4.742 0 1 IJAF C[C@@]1(c2c(N)sc3c2CCOC3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587371046 DABWSSPUKVTFAS-WMZHIEFXSA-N 425.481 4.522 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2c(n(C)c3ccccc23)CC[C@@H]1Cn1ccnc1C 587388970 COXXPXYJYCBSOT-CLYVBNDRSA-N 440.547 4.697 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1cnc(N3CCN(c4ccccc4)CC3)s1)CC2=O 587494423 JXOHPLSZFPOGAG-QFIPXVFZSA-N 449.576 4.834 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(Br)c2c(c1)OCO2 587543695 INEDLYIIZUBRMV-PXNSSMCTSA-N 441.233 4.586 0 1 IJAF CCCc1c(C(=O)n2ncc3ccc(Cl)cc3c2=O)cnn1-c1ccc(Cl)cc1 587651673 NVSNLUYNOZOFNG-UHFFFAOYSA-N 427.291 4.530 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn3cc(Br)ccc3n2)N1 587677920 AZESDLLXKXNTJG-HUTHGQBESA-N 439.126 4.622 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(Br)ncc2F)N1 587727937 DZFGNQSQQDLTPR-BCTVWOGZSA-N 432.106 4.683 0 1 IJAF COC(=O)c1sccc1O[C@H](C)[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587845015 QEGOIFUZMLSEHU-ZDCWMAILSA-N 442.350 4.653 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@@H](C)NC(=O)OC(C)(C)C 587863828 AMJWGZSYUXPNGT-GFCCVEGCSA-N 427.423 4.521 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@H](C)NC(=O)OC(C)(C)C 587863829 AMJWGZSYUXPNGT-LBPRGKRZSA-N 427.423 4.521 0 1 IJAF CN1CCN(Cc2ccccc2[C@]2(C3CCC3)c3c(F)cccc3C[C@@H]3CCCN32)CC1 963101636 DWEWAQWSXVFJKE-RBJSKKJNSA-N 433.615 4.637 0 1 IJAF Cc1ccc(-c2cc3c(=N[C@H](CC4CCCCC4)P(=O)(O)O)nc[nH]c3s2)cc1 1772617261 FFVLJGPYNPYDCH-IBGZPJMESA-N 431.498 4.975 0 1 IJAF Cc1cc(-c2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cn2)ccc1F 1857745678 LZBKNQUXDJOQAL-MGPUTAFESA-N 436.491 4.535 0 1 IJAF CCC=CCOc1cc(OC)c2c(=O)c(OC)c(-c3ccc4c(c3)OCO4)oc2c1OC 2356555293 PUKVJULQJYRHME-UHFFFAOYSA-N 440.448 4.560 0 1 IJAF CC(=O)O[C@@H]1C[C@H](C)[C@](C)(COc2ccc3ccc(=O)oc3c2)[C@@H]2CCC(=O)[C@@H](C)[C@]21C 2356633172 PIGAODQEDMJGTF-VWFPHWNWSA-N 440.536 4.771 0 1 IJAF CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCc2ccccc2N)c1 769289 CIWGEJRDTJOCDD-UPVQGACJSA-N 449.938 4.729 0 1 IJAF FC(F)(F)c1ccccc1CCN1CCN(c2nc3ccsc3n3cccc23)CC1 13755942 FQHKGSXYDVSJCE-UHFFFAOYSA-N 430.499 4.933 0 1 IJAF O=C(Nc1ccc(Oc2ccccc2)cc1)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 28523824 UKEJLBZTQWWYAL-JWQCQUIFSA-N 428.536 4.701 0 1 IJAF Clc1ccccc1-c1cc(NCOc2cccnc2)n2ncc(Br)c2n1 28959114 QGUUCHXMALEGPB-UHFFFAOYSA-N 430.693 4.656 0 1 IJAF CCN(CC)c1nc(C)nc2c1sc(=O)n2-c1ccc(C(C)C)cc1Br 33965315 XSFIRVNENJWCEX-UHFFFAOYSA-N 435.391 4.883 0 1 IJAF COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F 34633692 PVYTWCNJUWKUOG-JOCHJYFZSA-N 437.433 4.811 0 1 IJAF COc1ccc(C)c(C(C)(C)C[C@@](O)(Cn2ccc(=O)c3ccccc32)C(F)(F)F)c1 34633694 NZKHJRBHEWBIFL-HSZRJFAPSA-N 433.470 4.980 0 1 IJAF Cc1[nH]c(C)c(-c2ccc(OCCSc3ccncc3)cc2)c(=O)c1Br 45167766 FRTUUDXQFKCIRK-UHFFFAOYSA-N 431.355 4.987 0 1 IJAF CSCC[C@H](Nc1nc(-c2ccc(O)cc2)cs1)C(=O)NCc1ccc(F)cc1 82195458 RCOFYIOJLLZYRW-SFHVURJKSA-N 431.558 4.505 0 1 IJAF CC(C)[C@H]1C(=O)N[C@H](c2ccc(F)cc2)C/C=C/C[C@@H](C)Oc2ccccc2C(=O)N1C 95662838 JQAIUTXTFLBJOZ-VMFVWQGRSA-N 438.543 4.897 0 1 IJAF CC(C)COc1ccccc1-c1cccn2nc(Nc3ccc4c(c3)CCNCC4)nc12 96169797 SIEYNWSPYHUIFA-UHFFFAOYSA-N 427.552 4.863 0 1 IJAF COc1ccc(CSc2nc(O)c(C)c(C(=O)c3cccc(Br)c3)n2)cc1 96939921 QPWGEEPLKWWNCH-UHFFFAOYSA-N 445.338 4.785 0 1 IJAF Cc1nc2ccccc2nc1N1C[C@H]2CN(C(=O)c3ccccc3-c3cccs3)C[C@@H]2C1 116828264 DXISUHVJHZZFSX-OALUTQOASA-N 440.572 4.875 0 1 IJAF CC1=C(CC[C@@H](C)CO)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]12 137635975 YHGXHXTZNBXLKF-ARAYKMHFSA-N 430.629 4.877 0 1 IJAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OC[C@@H](C)N4CCCC4)cc3)oc2c1 168597383 PZLWHKZNPDOYFI-MSOLQXFVSA-N 446.551 4.608 0 1 IJAF COc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)c(N)c1 169695502 BADDLPDXFCFUNQ-YADHBBJMSA-N 448.544 4.504 0 1 IJAF COc1ccc([C@@H]2[C@H](C(=O)C(C)C)C(=O)C(=O)N2c2ccc(-c3ccsc3)cc2)cc1 169695658 BGWBZUWZCXUUHA-FGZHOGPDSA-N 433.529 4.922 0 1 IJAF CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)CCCC2 199828182 JPFIVLHIBZXRKR-UHFFFAOYSA-N 435.557 4.547 0 1 IJAF O=C(O)[C@H]1CC=C(c2cc3c(-c4cncc(NCc5ccccc5)n4)ccnc3[nH]2)CC1 220306401 HPPHPILZEJVMBJ-SFHVURJKSA-N 425.492 4.900 0 1 IJAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@@H]2C2CCCCC2)N(C(=O)c2ccco2)C1 299875348 CULMKUOQYZPXRD-BXXSPATCSA-N 444.616 4.935 0 1 IJAF O=C(O)Cc1c(-c2cc(Cl)ccc2O)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586984778 BDIMFQAEWQQISN-UHFFFAOYSA-N 431.831 4.805 0 1 IJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)C[C@@H]1CN(Cc2ccccc2)C[C@@H]1C3 586988197 MTHKIPKRYIVIHK-RBUKOAKNSA-N 432.523 4.999 0 1 IJAF Clc1cc(I)cc(-c2nc3cncc(Br)c3[nH]2)c1 587183248 WBBHMAJVLGDNBG-UHFFFAOYSA-N 434.462 4.645 0 1 IJAF COc1cccc2nc([C@@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c12 587218415 JCQPGQJXIWZFLQ-GOSISDBHSA-N 439.512 4.661 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](Cc1ccc(Cl)cc1)(c1c[nH]c(C(N)=O)c1)CC2=O 587460941 JKPSZKGFOWNKFD-XMMPIXPASA-N 438.911 4.529 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCNc1cccc(Br)c12 587548791 VOQJFZLBYVLUBF-DENIHFKCSA-N 438.277 4.827 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ccc(Cl)cc1)c1cnccn1 587550962 ZRVZIEZRTISJMX-ZJSXRUAMSA-N 430.847 4.741 0 1 IJAF C[C@]1(c2ccc(OCCCC(=O)O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587593430 DEAKUIWFRIAZRP-WIOPSUGQSA-N 434.444 4.513 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Cl)ncnc2N2CCCCC2)N1 587708555 YXJAOYMUEUMUHT-APPDUMDISA-N 439.760 4.646 0 1 IJAF CCOC(=O)C[C@]1(c2ccc(F)cc2F)N[C@H](C)Cc2cc(Br)c(F)cc21 587724240 GIFDHHQALLWISI-BIBXISHDSA-N 442.275 4.597 0 1 IJAF CC(=O)Nc1cccc(C(=O)C[C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587740819 FPEVMMUSAXGKMI-LAJNKCICSA-N 433.321 4.569 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](C2CCN(C(=O)OC(C)(C)C)CC2)N1 587768871 MZALCAGTNCROKR-KZULUSFZSA-N 427.358 4.811 0 1 IJAF CCCCCN1C(=O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587772470 VOCYRNXCYKCHGV-FPTDNZKUSA-N 431.349 4.903 0 1 IJAF O=N[C@@H](COc1cc(F)cc(F)c1)n1c(O)cc(-c2ccccc2Br)c1O 587946569 WIEXWWIOPFOGIW-MRXNPFEDSA-N 439.212 4.951 0 1 IJAF Cc1cccc2c1C(C)(C)C(=O)N2C[C@H]1CC[C@H](NC(=O)c2cc(Cl)cnc2C)CC1 653670293 SFKMNPGMVSBQBH-UAPYVXQJSA-N 439.987 4.965 0 1 IJAF CCOC(=O)C1CCN(c2ccc([C@H]3NCCc4cccc(-c5ccccc5)c43)cn2)CC1 962668886 YNCNMVHYWPDJOD-HHHXNRCGSA-N 441.575 4.763 0 1 IJAF C[C@]1(c2ccc(C(F)(F)F)cn2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963174981 GKRVFHUMRURRIC-MEDUHNTESA-N 438.755 4.635 0 1 IJAF CC(C)N1CCN(c2ccc(-c3n[nH]c4nc(-c5cc(F)c(O)c(F)c5)ccc34)cc2)CC1 1857571508 MJNYFHGJVQTXIX-UHFFFAOYSA-N 449.505 4.806 0 1 IJAF CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(Cc2nc(-c3cccs3)oc2C)CC1 13596929 IDIUMHIAZOKSET-SFHVURJKSA-N 432.586 4.816 0 3 IJAF CC[C@@H](Cc1ccc(OC)c(C(=O)N(C)CCc2ccc(C(F)(F)F)cc2)c1)C(=O)O 27180176 GRGHAQBBBMCNTF-KRWDZBQOSA-N 437.458 4.682 0 1 IJAF C[C@H](C(=O)N(C)c1ccc(Cl)cc1)C1(O)CCN(CCc2ccccc2Cl)CC1 27555169 WVSCSFRLOFTKGP-QGZVFWFLSA-N 435.395 4.662 0 1 IJAF Cc1ncsc1C(=O)N(Cc1c[n+]([O-])cc2c(F)cccc12)c1cccc(Cl)c1 40950113 QCWKLZHMHUIADI-UHFFFAOYSA-N 427.888 4.878 0 1 IJAF O=C(NCCN1CCCC1)c1cccc(-c2ccc(-c3nc4ccc(F)cc4[nH]3)s2)c1 45193257 PEKKOBRUHCCLPP-UHFFFAOYSA-N 434.540 4.923 0 1 IJAF COc1cc(Nc2nccc(Nc3cccc(OC(F)(F)F)c3)n2)cc(OC)c1OC 71329621 SHPWXBAPNKIFGS-UHFFFAOYSA-N 436.390 4.888 0 1 IJAF O=C(Nc1ccccc1Cl)N1CCC(c2nc(-c3ncc4ccccc4n3)no2)CC1 72177594 DZBHWPURVZVBCJ-UHFFFAOYSA-N 434.887 4.745 0 1 IJAF COc1cc2nc(N3CCN(c4ccccc4)CC3)nc(NC3CCCCC3)c2cc1OC 82136436 UUBJHUOQGJOHBG-UHFFFAOYSA-N 447.583 4.718 0 1 IJAF CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Oc3ccc(Cl)cc3O)s2)CC1 95601104 SCLMNRGNCLBCLI-UHFFFAOYSA-N 438.933 4.592 0 1 IJAF Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2cc(F)ccc2n1CC(=O)O 96270507 GHYFLKZMAHTBNE-UHFFFAOYSA-N 437.492 4.597 0 1 IJAF COc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)OC[C@@H]2CCCO2)cc1O 103895245 FDPGNJHVIZQNFI-AOMKIAJQSA-N 441.524 4.567 0 1 IJAF Cc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)CCO)sc2ccccc12 115235635 ZTBPGGYETNVGTH-UHFFFAOYSA-N 447.475 4.696 0 1 IJAF COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(Cl)c2C)-n2c(C)nnc21 145811950 BOAAVUCORGTJIT-ZDUSSCGKSA-N 435.336 4.708 0 1 IJAF O=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(ncnc2-c2cccc(F)n2)C1 225948650 FGPBCCAOXLWFTL-UHFFFAOYSA-N 436.796 4.548 0 1 IJAF O=c1nc(-c2ccccc2)c(-c2ccccc2)nn1Cc1nnc(-c2cccc(Cl)c2)o1 473127311 AXXOGBAQOUGJDC-UHFFFAOYSA-N 441.878 4.724 0 1 IJAF CC(C)(C)OC(=O)N1CC2(CCc3nc4ccc(O)c5c4c(c3C2)-c2ccccc2C5=O)C1 586988008 KLFSIAZCCKSXHC-UHFFFAOYSA-N 442.515 4.878 0 1 IJAF O=C(NCc1nc2cc(Br)cc(Cl)c2[nH]1)c1cccc(C(F)(F)F)c1 587111734 OPWXACMPNIULQT-UHFFFAOYSA-N 432.627 4.928 0 1 IJAF Fc1cc(-c2nc3c(Br)ccc(Br)c3[nH]2)cc(N2CCCC2)n1 587177355 FPAHIPKKILKBSV-UHFFFAOYSA-N 440.114 4.889 0 1 IJAF Cc1cccc(C(=O)N2CCC3(CC2)Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)c1 587338127 CKULLRDTLYOGDL-XMMPIXPASA-N 445.490 4.874 0 1 IJAF COC1=COC(COC(=O)Nc2ccccc2)=C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587514930 YEBQMESMWFVTDJ-AREMUKBSSA-N 447.487 4.920 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(=O)NCc2ccc(Cl)cc2)N1 587693014 CVLCSIUWOXUFQJ-YUNKPMOVSA-N 439.756 4.698 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1cc(Cl)c(Cl)cc12 587701592 VHXLCEXWMUDVNN-IWEMQMMOSA-N 430.104 4.625 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCCN3CCCC3)cc2)N1 587768326 URUBOCQYALUZGM-IVZQSRNASA-N 433.365 4.686 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C2)N1 587777227 ZSSTXKLWGOFPMZ-DNFSTRJWSA-N 439.369 4.595 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2c[nH]c(C(=O)O)c2)(C2CCCCC2)N1 587791301 LJNHLHNKNVJNNP-LAJNKCICSA-N 435.337 4.973 0 1 IJAF COC(=O)C[C@]1(c2c(C)cc(C)cc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587804819 FWGLSFJLOVXDSQ-NYHFZMIOSA-N 434.349 4.854 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1cc(Br)cc2n[nH]cc12 587866388 BNPYWXZBAGXWKO-UHFFFAOYSA-N 438.207 4.601 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@@H](C)n1nc(C)c(Br)c1C 587869729 QLTGZSGJBRTCJB-CYBMUJFWSA-N 435.297 4.565 0 1 IJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]21[C@@H]2CCCO[C@@H]2C1(C)C 963832573 QMQOFMYIENACBH-HQYOWAIWSA-N 429.557 4.662 0 1 IJAF COC[C@@H](C)NC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772582611 XQJUXOFZCCLJRO-MLFXKNMZSA-N 427.508 4.637 0 1 IJAF C[C@H](NC(=O)C1CCC1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@@H](O)C2)cc1 1772645343 RZXBWKCBAZQLGZ-QYBDOPJKSA-N 434.580 4.502 0 1 IJAF CCNC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ccc(Oc4ccccc4)nc3)C2)cc1 1772653533 BPHRUHILNASFDW-NTKDMRAZSA-N 431.536 4.771 0 1 IJAF C[C@@H]1c2ccoc2C[C@@H]2[C@@H]1C[C@H](O)[C@]1(O)[C@@](C)(COC(=O)c3ccccc3)CCC[C@]21C 2356725656 JHLIGJWHMBDYBJ-ZLILYVQMSA-N 438.564 4.721 0 1 IJAF CC(C)[C@H](CO)CC[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 2356798654 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O=c1cc(-c2ccc(C(F)(F)F)nc2)ccn1-c1ccc2c3c([nH]c2c1)C[C@@H]1CC[C@H]3N1 113225718 RWSRFWUAVDKPJQ-MAUKXSAKSA-N 436.437 4.749 0 1 IJAF COc1ccc(F)cc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 169696244 IICAFSQOSKIMNC-DHIUTWEWSA-N 449.478 4.901 0 1 IJAF COc1ccccc1[C@@H]1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2ccco2)cc1 169696941 LMQYOZHEGQIRAZ-HSZRJFAPSA-N 443.503 4.698 0 1 IJAF CCN(CCCCCN1CC[C@H]2CCCC[C@@H]2C1)S(=O)(=O)c1cccc2cccnc12 254102365 NFWYKNZYWPLWFU-FYYLOGMGSA-N 443.657 4.928 0 1 IJAF NS(=O)(=O)c1ccc2nc(-c3cc(-c4ccccc4)nc4c(Cl)cccc34)[nH]c2c1 587082556 RLALEGSDVNZWTI-UHFFFAOYSA-N 434.908 4.746 0 1 IJAF COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3c(Br)ccnc3[nH]2)c1 587146984 DRMQQWGYVTYHBN-UHFFFAOYSA-N 442.244 4.900 0 1 IJAF Oc1nc(NCc2ccccc2)c2nc([C@@H](Nc3ccccc3)c3ccccc3F)nc-2[nH]1 587148766 GFRQHODURLWNDJ-FQEVSTJZSA-N 440.482 4.963 0 1 IJAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cc(N)cc5ccccc45)[nH]c3c2)cc1 587251882 NYOINKASUSQHQC-UHFFFAOYSA-N 444.516 4.775 0 1 IJAF CCOC(=O)c1cc(Br)c2[nH]c(C[C@H](N)c3cccc4ccccc34)nc2c1 587259603 XFUGEPZKMKTARM-SFHVURJKSA-N 438.325 4.898 0 1 IJAF O=C1c2ccc(O)cc2O[C@](Cn2ccnc2)(c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1 587338643 UGJHOFTUSHQOTG-ILBGXUMGSA-N 432.426 4.822 0 1 IJAF CCOc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC(=O)Nc1ccccc1 587390651 PJEVRTJDVAHTLA-HSZRJFAPSA-N 446.503 4.700 0 1 IJAF Cc1nc2ccccc2c(C(=O)O)c1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587585911 IJBSQMDVGUDADN-ATIYNZHBSA-N 441.439 4.824 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ccc(C2CCCCC2)cc1)C(O)O 587606651 DZWJRVRUOAFJSA-KCWPFWIISA-N 446.499 4.608 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCOc3ccc(Br)cc32)N1 587682314 LFTDEHXRGHUKPW-MGNBDDOMSA-N 441.138 4.911 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc3ccc(Br)cn23)N1 587687698 ZSXVWVLEGHSRTP-XLFHBGCDSA-N 439.126 4.622 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC[C@H](NC(=O)OC(C)(C)C)C2)N1 587746412 ZMWBPUCMBGPESG-VQZRKKFQSA-N 427.358 4.785 0 1 IJAF COC(=O)CCC[C@@]1(c2cccs2)N[C@H](C)Cc2ccc(F)c(Br)c21 587846451 HNTYKYXHLWRQTK-BLVKFPJESA-N 426.351 4.771 0 1 IJAF Cc1nc(-c2cnccn2)sc1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587853211 POWVTHBDCVSSKP-GIGQVBGESA-N 433.350 4.608 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)/C(=C/c1ccccc1)NC(C)=O 587864539 LLSHFXZEMSEIST-MOSHPQCFSA-N 443.425 4.785 0 1 IJAF CC(=O)C[C@@H]1C(=O)CC(C)(C)C[C@@]12NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962961161 QYGQKIOYZBVDJX-XXBNENTESA-N 437.502 4.537 0 1 IJAF Cc1cccc(Nc2nc(C)c([C@]3(C)N[C@H](C(=O)O)Cc4c3cnc3ccccc43)s2)c1 963238401 YTOQVIXDAVXTEB-SQJMNOBHSA-N 444.560 4.914 0 1 IJAF Cc1cc(C)c(CNc2nc(-c3ccccc3F)nc3c2ncn3[C@@H]2CCCCO2)c(O)n1 1857573541 UNYSUYMKSSPGIZ-IBGZPJMESA-N 448.502 4.661 0 1 IJAF COCc1cc(C[C@@H]2CC[C@@H](O)[C@@H](CN(CC3CCCCC3)CC3CCCCC3)O2)no1 2356287984 TVVRRLPMVLQEIK-SKBVVQJISA-N 448.648 4.735 0 1 IJAF CCOc1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c(=O)c3ccccc23)cc1OCC 13346348 BBUMOSXMZJMXBH-UHFFFAOYSA-N 430.460 4.548 0 1 IJAF CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2C=CC3=C([C@@H](O)OC3=O)[C@@]12C 15116264 BJBGDHNOBUEPQV-HDRSVQBTSA-N 442.596 4.935 0 1 IJAF CCC[C@@H]1CN(Cc2ccccc2)C[C@@H]1CNC(=O)c1cc(Cl)c(NC)cc1OC 27986076 FPHFICIJDHPAHE-MOPGFXCFSA-N 429.992 4.668 0 1 IJAF CCOc1ccc(-n2ncc(-c3ccc4cc(CCN5CCC[C@H]5C)ccc4n3)c2C)nn1 28863004 JBAFEJCXHMAIBL-GOSISDBHSA-N 442.567 4.611 0 1 IJAF O=C(O)CCC/C=C1/C[C@@H]2[C@@H](/C=C/[C@@H](O)[C@H]3Cc4ccc(Cl)cc4C3)[C@H](O)C[C@H]2C1 40684694 QITJIXDMDDJSSE-KAPKWLBWSA-N 430.972 4.560 0 1 IJAF O=C(c1cccnc1)c1cnc(C(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)[nH]1 40791392 RJMVTHMJMBHKET-UHFFFAOYSA-N 440.890 4.923 0 1 IJAF CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2cccc(C)c2n1 45300389 QSUMUOAPGNILCM-UHFFFAOYSA-N 432.915 4.893 0 1 IJAF COc1ccc(N(CC(F)(F)F)C(C)=O)c2sc(NC(=O)c3ccc(F)cc3)nc12 53298495 UEYWQYSHTMYHJS-UHFFFAOYSA-N 441.406 4.612 0 1 IJAF CN(C)[C@@H]1CC[C@H]2[C@@H]3CCc4cc(OC[C@@H](O)CNC(C)(C)C)ccc4[C@H]3CC[C@@]21C 66263363 RSOVNZKHWXPMSD-ZNZDKYSRSA-N 428.661 4.601 0 1 IJAF CC(=O)NCCNc1ncc(-c2ncc(-c3ccccc3)s2)c(-c2cccc(C)c2)n1 82173882 IDWVKSVCQJMERV-UHFFFAOYSA-N 429.549 4.791 0 1 IJAF O=C(O)c1c(-c2ccc[nH]c2=O)c2c3scnc3ccc2n1Cc1ccc(F)cc1F 95601499 PHGSEQUTHVJQLZ-UHFFFAOYSA-N 437.427 4.631 0 1 IJAF CCCn1ccc2cc(S(=O)(=O)c3ccc4c(c3)c3c(n4C)C[C@@H]4CC[C@H]3N4)ccc21 96175265 LDXSLRFTXVFWKB-LAUBAEHRSA-N 433.577 4.725 0 1 IJAF CN(CCCC(c1ccccc1)c1ccccc1)[C@H](CCO)C(=O)NCc1ccc(F)cc1 96915172 SCSYZVGTVGSWHO-HHHXNRCGSA-N 448.582 4.737 0 1 IJAF CN1[C@H]2CCC[C@@H]1Cc1c2c2ccc(-n3ccc(OCc4ccccc4)cc3=O)cc2n1C 113218633 ODUPQVAHNOOMHN-YKSBVNFPSA-N 439.559 4.990 0 1 IJAF CNC(=O)c1cccc(Nc2cccc(N3CC(Oc4ccc(Cl)cc4F)C3)c2)c1 118590879 FXBHCPXUHIMMIU-UHFFFAOYSA-N 425.891 4.850 0 1 IJAF NC1=N[C@@](c2cc(NCC3(c4ccc(Cl)cc4)CC3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 220654247 SXNZDNAXNDWVBG-AQOAWAETSA-N 435.877 4.817 0 1 IJAF COC(=O)c1ccc(Oc2ccc3nc(/C=C\S(=O)(=O)c4ccccc4)[nH]c3c2)cc1 586924783 VLZDWQCNOZPZHG-YPKPFQOOSA-N 434.473 4.586 0 1 IJAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cc(OC)ccc5[nH]4)[nH]c23)cc1 586952690 FULNSNVNSRZDGO-UHFFFAOYSA-N 448.504 4.529 0 1 IJAF O=[S@](CCCc1nc2c(Cl)cnc(Cl)c2[nH]1)c1ccc(Br)cc1 586958708 HSTZDIHYUYOOTI-HSZRJFAPSA-N 433.158 4.768 0 1 IJAF O=[S@@](CCCc1nc2ccc(OC(F)(F)F)cc2[nH]1)c1ccc(Br)cc1 586961294 UFJVBBYCPMLRFZ-SANMLTNESA-N 447.276 4.964 0 1 IJAF CCOc1cc(/C=C\c2nc3ccc(C(=O)OC)cc3[nH]2)cc(Br)c1OC 586978356 PJZGCKAZMSQSAM-YVMONPNESA-N 431.286 4.690 0 1 IJAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4ccc(OCc5ccccc5)cc4[nH]3)cc12 587037513 JOVRTVXQOLYIAY-HNNXBMFYSA-N 445.548 4.890 0 1 IJAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3ccc(F)c(F)c3[nH]2)CC1 587091002 FGQMQJQHSZSKPL-UHFFFAOYSA-N 435.393 4.646 0 1 IJAF Nc1ccc(-c2ccc3nc(-c4c(C(F)(F)F)n[nH]c4C(F)(F)F)[nH]c3c2)cc1N 587120902 ZCQHRUIHMCDGOZ-UHFFFAOYSA-N 426.324 4.822 0 1 IJAF N[C@H](Cc1nc2cc(Br)cc(F)c2[nH]1)c1ccc(Br)cc1F 587142907 QHMAGLLYSCDWDJ-GFCCVEGCSA-N 431.078 4.609 0 1 IJAF N[C@]1(c2nc3cc(Br)c(Br)cc3[nH]2)C[C@@H]1c1ccccc1F 587159173 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IJAF COc1cccc(Br)c1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587680650 USGODMDKDKTNKZ-XLFHBGCDSA-N 429.127 4.983 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3[nH]nc(Br)c3c2)N1 587684497 RBOLILVCQALEHV-BCTVWOGZSA-N 439.126 4.851 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)c2ccc(O)cc2)(C(F)(F)F)N1 587707018 RZHLAZQUKURLEV-XTZNXHDOSA-N 446.238 4.859 0 1 IJAF CCOC(=O)[C@]1(c2ccc(F)c(Cl)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587719755 QOEHHVGEUYEHSF-APBUJDDRSA-N 444.703 4.722 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCC(NC(=O)OC(C)(C)C)CC2)N1 587741892 IVOQKXWXKFIHRO-VAEFPZBPSA-N 427.358 4.785 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(=O)NC2C3CC4CC(C3)CC2C4)N1 587744524 BZTQUZYVJUVJGY-GVSJUPJCSA-N 449.408 4.669 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cn([C@H](C)C(=O)O)c3ccccc23)N1 587759063 RWUYVYQTTUYHIR-GIYNXVAASA-N 445.332 4.986 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C(=O)O)(c2cc(Cl)sc2Cl)N1 587841617 BOMTVRYMNYHEQX-XHLQUELWSA-N 439.133 4.819 0 1 IJAF CCS(=O)(=O)c1c(Cl)cccc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 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Cc1onc(-c2ccccc2)c1-c1ccnc(NC2CCN(C(=O)OC(C)(C)C)CC2)n1 1857773323 RZCVBEXGABEUOM-UHFFFAOYSA-N 435.528 4.918 0 1 IJAF CC(C)CC=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C 2356534495 DZECUSKDCWYJLV-QIAKDFGKSA-N 432.645 4.509 0 1 IJAF C[C@@H](C[C@@H](O)C(=O)C(C)(C)O)[C@H]1CC[C@@H]2C(=CC=C3C[C@@H](O)CC[C@H]3C)CCC[C@]21C 2356665736 CUQOMYDXUGKSGZ-LOACHFQESA-N 432.645 4.964 0 1 IJAF Cc1sc2nc(CN(Cc3cccs3)C(=O)NC3CCCCC3)[nH]c(=O)c2c1C 8582586 QQPSMMIKUOFMFX-UHFFFAOYSA-N 430.599 4.707 0 3 IJAF CCCCCCC1=NO[C@@H](c2ccccc2OCC)[C@H]1C(=O)NC[C@H](O)c1ccccc1 4275082 DEJGXJFXOMEUSB-HVCNVCAESA-N 438.568 4.949 0 1 IJAF CCOc1cc([C@@H]2C(C(=O)N3CCCCC3)=C(C)N=C3CC(C)(C)CC(=O)[C@@H]32)ccc1O 8463203 QIOHIHWWKBIBLN-DNQXCXABSA-N 438.568 4.621 0 1 IJAF C[C@H](c1ccc(Cl)cc1)c1c2n(c3cc(F)cc(S(C)(=O)=O)c13)CC[C@H]2CC(=O)O 29052958 UVIUTKCWXFOQKN-OCCSQVGLSA-N 449.931 4.951 0 1 IJAF O=C(Nc1cccc(CN2CCN(C(=O)c3cccc(Cl)c3)CC2)c1)c1cccs1 45167840 URTPKOJAUUGXHL-UHFFFAOYSA-N 439.968 4.612 0 1 IJAF O=C(Nc1ccc2c(c1)CCN2[C@@H]1CCN(Cc2cccc3cc[nH]c23)C1)c1ccco1 45334732 APKKFFOZTGMWRQ-JOCHJYFZSA-N 426.520 4.650 0 1 IJAF O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cccc(OC(F)(F)F)c1F 45367604 WUOQXYRTBBCBNB-UHFFFAOYSA-N 447.344 4.939 0 1 IJAF COc1ccc(/C=C(/c2ccc(OC)c(O)c2)c2cc(OC)c(OC)c(OC)c2)cc1O 64474995 QPJBHPVDTAMJIR-ZDLGFXPLSA-N 438.476 4.730 0 1 IJAF Fc1ccc(OCc2nc3c(OCCCNCc4cccnc4)cccc3o2)c(F)c1F 64553384 PHHRKRGXWSEXFZ-UHFFFAOYSA-N 443.425 4.778 0 1 IJAF COCCNc1ncc(C(=O)N2CCC(C)CC2)c(-c2ccc(-c3ccccc3)cc2)n1 82159423 FUTHEMGATSCQEO-UHFFFAOYSA-N 430.552 4.741 0 1 IJAF CN1CCC[C@@H]1CCn1c(-c2ccccc2)nc2c(NCCc3ccc(F)cc3)ncnc21 82186993 MCDXHRZDOFHTIS-JOCHJYFZSA-N 444.558 4.771 0 1 IJAF COc1ccc2c(OCc3nnc4ccc(-c5cc(F)c(F)c(F)c5)cn34)ccnc2c1 84759584 JPBRRXXILOTTRH-UHFFFAOYSA-N 436.393 4.949 0 1 IJAF CCNC(=O)c1ccc(C(=C2C[C@H]3CC[C@H](C2)N3Cc2c[nH]cn2)c2ccccc2)cc1 100999369 FFDISJYZGRAPGO-JWQCQUIFSA-N 426.564 4.788 0 1 IJAF COc1cc(OC)c2c(-c3ccc(Cl)cc3)c(C(=O)C(=O)N3CCCCC3)[nH]c2c1 299858205 DIVXGQAFBPOLCM-UHFFFAOYSA-N 426.900 4.701 0 1 IJAF Cc1nc2[nH]c(-c3ccccc3CS(=O)(=O)c3ccccc3)nc2cc1Br 586921728 LYAMNSFVRYEEFM-UHFFFAOYSA-N 442.338 4.670 0 1 IJAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4ccc(Br)c(C)c4[nH]3)CC2)cc1 586954536 FBZSNNIQIGUNKD-UHFFFAOYSA-N 448.386 4.511 0 1 IJAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(F)c(F)cc3[nH]2)C[C@@H](C)O1 586967546 AOYMYMHKLDLNKX-BETUJISGSA-N 441.507 4.690 0 1 IJAF Fc1c(Br)ccc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c12 586969401 KFIOVUWGWMKSFU-UHFFFAOYSA-N 449.261 4.536 0 1 IJAF Brc1ccc([C@H](c2nc3cc4c(cc3[nH]2)OCCCO4)N2CCCC2)cc1 586985201 LLBAXNAUXVKXNM-HXUWFJFHSA-N 428.330 4.672 0 1 IJAF N[C@H](Cc1nc2cc(F)cc(Br)c2[nH]1)c1ccc(Br)cc1F 587143938 FVYPVXKYFOBVHQ-GFCCVEGCSA-N 431.078 4.609 0 1 IJAF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3cc(C(F)(F)F)ncc3[nH]2)c(O)c1 587240649 NFPMZYAHWKEIFS-UHFFFAOYSA-N 426.398 4.839 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1c2ccc(Cl)c1Cl 587555225 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PETRQAIAMHDFBQ-RPLLCQBOSA-N 445.515 4.762 0 1 IJAF CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1cc(Br)c(OCC(=O)O)c(OC)c1 963230392 PJBYREJNZBWBKO-QKKBWIMNSA-N 448.357 4.667 0 1 IJAF COc1ccc(Cl)c2c1CCN[C@@]2(CSc1ncccc1C(=O)O)c1ccccc1 963257405 JSXFRFTWLARLHO-QHCPKHFHSA-N 440.952 4.623 0 1 IJAF CCOC(=O)N[S@](=O)(=NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccc(C)cc1 1911581342 RNRHFHJXVCOVSF-WJOKGBTCSA-N 441.553 4.693 0 1 IJAF CC=C(C)C(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)[C@@H]1O 2356337098 VLFYYOVMWNJQBE-FNLPUBBJSA-N 442.688 4.937 0 1 IJAF CCOC(=O)[C@@H](Nc1ccccc1NC(=O)OC(C)(C)C)C(=O)Nc1c(C)cccc1C 206052480 SZZICBMYKOFOGO-FQEVSTJZSA-N 441.528 4.633 0 3 IJAF NC(=O)c1ccc2[nH]c(-c3ccc(C(=O)Nc4ccc(Cl)c(Cl)c4)cc3)nc2c1 13612144 DPMHKWDGDZUJNW-UHFFFAOYSA-N 425.275 4.888 0 1 IJAF CC(C)(C)NC(=O)c1ccccc1C[C@H](O)CSc1ccccc1NC(=O)C(C)(C)C 14944200 PKEKSGJEJIRAGU-SFHVURJKSA-N 442.625 4.895 0 1 IJAF N[C@H](COc1cncc(-c2ccc3c(c2)/C(=C/c2ccc[nH]2)C(=O)N3)c1)Cc1ccccc1 14961600 NWMPVMMGSHXANZ-RWFYVVHNSA-N 436.515 4.518 0 1 IJAF CCCc1nc2ccc(C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 28265460 VMQGHINCJMZUHS-UHFFFAOYSA-N 436.519 4.553 0 1 IJAF CCn1c2ccncc2c2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc21 64548848 MLGIEHNPTQNYAQ-UHFFFAOYSA-N 430.327 4.773 0 1 IJAF C[C@H](CNC(C)(C)C)NC[C@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 72181100 CSMDGUGEATZDRM-ABAIWWIYSA-N 437.428 4.672 0 1 IJAF CCCCNC(=O)[C@H]1C[C@@H](OCCCC)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 82198885 UQHIOFSSHWXYIQ-JWQCQUIFSA-N 436.596 4.599 0 1 IJAF Cc1nc2ccc(C(=O)NCc3ccccc3)cc2n2c(-c3ccccc3Cl)nnc12 95595884 LPZCANRRYYLKAQ-UHFFFAOYSA-N 427.895 4.836 0 1 IJAF CCc1nc(-c2ccc(C(C)C)cc2)c(C(=O)N2CCN(c3cccc(OC)c3)CC2)o1 103291264 MLEHLLQINILMIG-UHFFFAOYSA-N 433.552 4.998 0 1 IJAF C[C@H](Nc1nccc(N2C(=O)OC[C@]2(C)c2ccccc2)n1)c1cnn(-c2ccccc2)c1 142060250 XOYMASHNDKYHME-AVRWGWEMSA-N 440.507 4.707 0 1 IJAF CC(C)(C)c1[nH]nc2c1[C@@H](c1ccccc1CO)N(c1ccc(-c3ccon3)cc1)C2=O 169696864 AXBYIFMRGRWDOZ-JOCHJYFZSA-N 428.492 4.604 0 1 IJAF C[C@@H]1CO[C@@]2(O[C@H]3C[C@@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@H](O)C1 255219151 IAVFKUUCHOFYAF-KPZZRGDASA-N 432.645 4.765 0 1 IJAF C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(c1ccccc1)CCN2C[C@H]1COc2ccccc2O1 299847072 SUJVYHGQJPXPLG-WVRRVIOGSA-N 427.544 4.785 0 1 IJAF CCS(=O)(=O)c1ccccc1-c1nc2cc(OCC(C)C)c(Br)cc2[nH]1 586921888 HFVXQPUPYOAHMT-UHFFFAOYSA-N 437.359 4.821 0 1 IJAF O=S(=O)(Cc1ccccc1-c1nc2ccc(Br)cc2[nH]1)c1ccccc1 586922567 WHRKMGSZDRQADI-UHFFFAOYSA-N 427.323 4.966 0 1 IJAF Clc1c(Br)cnc2[nH]c(Cn3c(-c4cscn4)nc4ccccc43)nc12 587029974 WNEICAZVGCQFAI-UHFFFAOYSA-N 445.733 4.895 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1ccc(Br)cc1OC(F)(F)F)[C@@H](C2)C3=O 587423634 UOCKOTVRBIXIIT-SJCJKPOMSA-N 429.188 4.845 0 1 IJAF COc1ccc([C@]2(c3c(N)sc4c3CCC4)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587450669 HGSAOKHIGXJLMK-CJAUYULYSA-N 433.529 4.527 0 1 IJAF CCCc1c(O)ccc2c1O[C@](CC(=O)OC)(Cc1cccc(C(F)(F)F)c1)CC2=O 587464266 MSXFDUDVZUVYBN-JOCHJYFZSA-N 436.426 4.873 0 1 IJAF CC(C)(C)OC(=O)N1CCC[C@H]([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1 587581962 JYZLGWVFULKYIQ-CQSIOLINSA-N 439.508 4.760 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(OCCN2CCCCC2)cc1 587596673 SJAPNPBXWJIMTC-SQHAQQRYSA-N 445.515 4.960 0 1 IJAF O=C(O)c1ccc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)o2)cc1O 587617791 QYKIYHPVVOLKPB-ZJSXRUAMSA-N 444.395 4.759 0 1 IJAF Cc1cnc(O)n1-c1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587756183 RHJMHRXNBOWKBL-XUSGNXJCSA-N 430.321 4.586 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CN(C(=O)OC(C)(C)C)CC[C@H]2C)N1 587765054 BLGFWILKQACWJQ-VFGMZZLHSA-N 427.358 4.595 0 1 IJAF COc1cccc(CN2CCC3(CC2)N[C@H](C)Cc2ccc(F)c(Br)c23)c1 587765365 BSDPJHZNZJJGRC-OAHLLOKOSA-N 433.365 4.622 0 1 IJAF COc1cc(-c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)cc(OC)c1O 587786805 XQWNFHPYLAIGBR-UHFFFAOYSA-N 433.180 4.614 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(OCCCC(=O)O)c2)N1 587797550 WAPQSCHSXGGNCC-YEJXKQKISA-N 436.321 4.630 0 1 IJAF CS(=O)(=O)Nc1ccc(-c2csc(-c3ccccc3NC(=O)c3ccco3)n2)cc1 587924162 JGHBODCRXMOTCM-UHFFFAOYSA-N 439.518 4.694 0 1 IJAF COc1ccc([C@H](O)[C@@H](C)c2nc3cc(Br)c(Br)cc3[nH]2)cc1 587938473 WHVGVCLVGJANCH-JDNHERCYSA-N 440.135 4.934 0 1 IJAF Cn1c(C(=O)O)c([C@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c2ccccc21 962959995 ROYNXPMWZPUQSA-FQEVSTJZSA-N 444.453 4.636 0 1 IJAF COc1ccc2c(c1OC)[C@H](c1cccc(OC(C)C)c1)N(C(=O)c1ccccc1N)CC2 963154674 LLHLACIPWJKZIH-VWLOTQADSA-N 446.547 4.861 0 1 IJAF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@]2(O)C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 2356459158 ARFRYDAESWEWTO-BVXZHBSRSA-N 446.672 4.611 0 1 IJAF CC(C)C(=O)[C@@H]1C[C@@H](C)[C@@H]2[C@@H](C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O1 2356468963 WHWYXQVLFYMSBH-SDKYPGLLSA-N 430.629 4.814 0 1 IJAF CC(C)CCC[C@H](C)[C@@H]1CC[C@H]([C@@H]2C[C@H](O)[C@@H]3C[C@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO 2356801382 QOHHZMJDNREPNL-GYONFBFSSA-N 436.677 4.981 0 1 IJAF COc1ccc(NC2=Nc3ccccc3N[C@]23C[C@@H]2CCN4C(=O)CCC[C@H](C3)[C@H]24)cc1 36382901 MSIMDPZOPHIUBM-QGLIMSILSA-N 430.552 4.813 0 3 IJAF CCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(C)=O)CC1(CCCCC1)O2 2489466 JCWASTNHDKSOEE-FYYLOGMGSA-N 442.600 4.771 0 1 IJAF COc1ncccc1[C@H]1SC(c2ccc(F)cc2)=NN1C(=O)c1c(F)cc(F)cc1F 14972870 JBGKBFVOUGZORS-OAQYLSRUSA-N 447.413 4.896 0 1 IJAF C[C@@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C\C=C3C[C@@H](O)C(C)(O)[C@H](O)C3)CCC[C@@]21C 28127677 DFZPGZLDGQZZBM-XGDZZWIMSA-N 434.661 4.900 0 1 IJAF O=C1[C@H](c2ccc(Cl)c(Cl)c2)CC=CCN1[C@H](CN1CC[C@H](O)C1)c1ccccc1 28395576 HTOGUKUMPAZKNB-SXWKCWPCSA-N 445.390 4.673 0 1 IJAF CC(=O)Nc1cccc(COc2cccc(-c3nc(C4CCC4)n4ccnc(N)c34)c2)c1 28885633 LRDATYQQOZBUTB-UHFFFAOYSA-N 427.508 4.783 0 1 IJAF CCC(CC)Nc1nc(C)nc2c(-c3cc(OC)c(OC)cc3Br)c(C)nn12 40899872 NZWMZVHZCVKNTF-UHFFFAOYSA-N 448.365 4.788 0 1 IJAF O=C(c1ccccc1)C1CCN(C[C@H](O)COc2cccc3[nH]c4ccccc4c23)CC1 49034613 ZWXYSVRFDSVYEU-NRFANRHFSA-N 428.532 4.656 0 1 IJAF N[C@H](CNc1ncc(-c2ccc3nc(O)oc3c2)s1)Cc1ccc(C(F)(F)F)cc1 49089725 NIKDKNHGEBMTNT-AWEZNQCLSA-N 434.443 4.658 0 1 IJAF NS(=O)(=O)c1cccc(Nc2ncc3ccc4sc(-c5ccccc5)cc4c3n2)c1 66165940 ZSSGEBJSMMYEMX-UHFFFAOYSA-N 432.530 4.903 0 1 IJAF in-vitro COc1ccccc1CCNC(=O)c1cnc(NCc2ccccc2)nc1-c1ccccc1 82134157 VNRRHJVRQRTNCT-UHFFFAOYSA-N 438.531 4.737 0 1 IJAF COc1cc([C@H]2C3=C(O)CCCC3=Nc3nn(-c4ccccc4)c(O)c32)ccc1OC(C)=O 101596377 WUQSDNURANWAJJ-NRFANRHFSA-N 445.475 4.726 0 1 IJAF Cc1cc([C@H](Nc2cc(CNCCC(=O)O)c(Cl)cn2)C(F)(F)F)ccc1Cl 118387061 FXDMHLGLBQXSMG-KRWDZBQOSA-N 436.261 4.977 0 1 IJAF C[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3O)C(=O)O 118924840 IPDDUDDXZPWYCG-AIRYWYPSSA-N 448.644 4.683 0 1 IJAF COC(C)(C)c1cnc(N2CCC(c3nnc(Cc4ccccc4)c(C)c3C)CC2)cn1 140765816 UKPKRZITSROJHF-UHFFFAOYSA-N 431.584 4.740 0 1 IJAF CN1CCC[C@@H]1CCOCC1[C@@H]2CN(c3ncnc4scc(-c5ccccc5)c34)C[C@@H]12 146457806 MGKOYHODGDXJEX-VAMGGRTRSA-N 434.609 4.541 0 1 IJAF COc1cccc([C@H]2[C@@H](C(=O)C(C)C)C(=O)C(=O)N2c2ccc(-c3ccsc3)cc2)c1 169695653 QLEPVKCHWYTPJD-VXKWHMMOSA-N 433.529 4.922 0 1 IJAF Cc1cc(-c2n[nH]c3cc(NC(=O)NCc4ccc(C(F)(F)F)cc4)ncc23)ccn1 205448883 QUQDCXMYBPLOFP-UHFFFAOYSA-N 426.402 4.669 0 1 IJAF O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc2nc(CSc3cccc[n+]3[O-])[nH]c12 586969207 IEFWYQIOWDLHLK-UHFFFAOYSA-N 444.438 4.760 0 1 IJAF O=C(Cc1ccsc1)N1[C@H](c2nc3cc4c(cc3[nH]2)OCCCO4)C[C@H]2CCCC[C@H]21 587025894 IXFSYVBAKCLRGO-AHRSYUTCSA-N 437.565 4.861 0 1 IJAF C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4ccc(-c5ccc(N)c(N)c5)cc4[nH]3)cc2N1 587125789 UWVBYQXNCJQYAA-YPMLDQLKSA-N 427.434 4.565 0 1 IJAF CN(CCc1nc2cc3cn[nH]c3cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587194831 YHACVMISNKRPPB-UHFFFAOYSA-N 437.503 4.863 0 1 IJAF CC(C)Oc1cc2nc(CCNC(=O)OCc3ccccc3)[nH]c2cc1Br 587228851 SGAJAXSSGSIDGM-UHFFFAOYSA-N 432.318 4.582 0 1 IJAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(Cl)nc(Cl)c3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587238646 FODYINDZPMPVAF-NOPHNCEQSA-N 441.359 4.820 0 1 IJAF Nc1ncc(-c2cccc(-c3nc4ccc(Br)c(C(F)(F)F)c4[nH]3)c2)cn1 587254841 QVADMEQWFZUWNL-UHFFFAOYSA-N 434.219 5.050 0 1 IJAF COCc1cc(C)nc2oc([C@]3(c4ccccc4)CC(=O)c4cc(C)cc(N)c4O3)c(N)c12 587392438 ZOCRYMGSZXAFKO-AREMUKBSSA-N 443.503 4.664 0 1 IJAF C[C@H]1CN(Cc2ccccc2)C[C@@H](C)[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587584655 AATQNYSBIULDBR-IACMHESWSA-N 429.516 4.881 0 1 IJAF COC(=O)C1CCN(C(=O)c2c(C)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)CC1 587628261 QFSOJRYZPSTWQW-UHFFFAOYSA-N 436.352 4.539 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Br)cc3[nH]ncc23)N1 587681696 KGSDOZRERTWMHD-RBHXEPJQSA-N 439.126 4.851 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]c3cc(Br)ncc23)N1 587681872 LNAFDJWTDLIBJK-RBHXEPJQSA-N 439.126 4.851 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@@H]2CCCN2C(=O)OC(C)(C)C)N1 587762855 UWLDYOKOKVFIOI-GIJMVEMTSA-N 427.358 4.737 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCc3nc(-c4cccnc4)ncc32)N1 587778235 LSFREOZEQFHTDR-WHEQGISXSA-N 439.332 4.554 0 1 IJAF COc1ccc2c(c1)OC1=C[C@@]3(C=CC1=N2)N[C@@H](C)Cc1ccc(F)c(Br)c13 587791781 GUPARCSLSDLFSI-AMXDTQDGSA-N 441.300 4.945 0 1 IJAF Cc1nn2c3ccccc3n(C)c2c1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587798378 VGFZZCYUWYFDEP-VERVWZFWSA-N 441.348 4.834 0 1 IJAF CCOc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OC(=O)CC 587801325 KAMNTDIGZLGRNR-GTJPDFRWSA-N 436.321 4.926 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)([C@H]2CC[C@@H](C(=O)O)C2)N1 587826357 KNKZZDZLCUIBPB-BRTNZQBZSA-N 432.333 4.867 0 1 IJAF CCn1nc(C(=O)n2nc(-c3ccccc3C(F)(F)F)cc2OC)cc1C(F)(F)F 587861073 LTRNUDYHNAIMFY-UHFFFAOYSA-N 432.324 4.501 0 1 IJAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2c[nH]nc2-c2cccc(Cl)c2)N1 962691444 COSCCIGKTQGLIY-FUHWJXTLSA-N 439.796 4.576 0 1 IJAF O=C(c1ccc(-c2ccccc2)cc1)c1cc(C(=O)C(F)(F)F)n(-c2cnn(O)c2)c1 1772597427 LBBCRIHKGQSYAG-UHFFFAOYSA-N 425.366 4.554 0 1 IJAF O=C(c1nnc2ccc(C(F)(F)F)cn12)N1CCC(c2ccccc2C(F)(F)F)CC1 1857568063 KWCAGUABUHBJMA-UHFFFAOYSA-N 442.363 4.787 0 1 IJAF Nc1c(C(c2ccccc2Cl)c2c(N)c3ccccc3oc2=O)c(=O)oc2ccccc12 1857570085 QXGUMMZJEPTICQ-UHFFFAOYSA-N 444.874 4.897 0 1 IJAF Cn1ncc2c(Oc3ccc4oc(Nc5ccc(OC(F)(F)F)cc5)nc4c3)ncnc21 1857630518 QKQYUQJWCIJLAN-UHFFFAOYSA-N 442.357 4.939 0 1 IJAF Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc12 1857748412 QZWZANBESZIANK-UHFFFAOYSA-N 429.351 4.854 0 1 IJAF CSCC[C@H](C(=O)Nc1c(C)cccc1C)N1CCN(C/C=C/c2ccccc2)CC1 72139773 HQDWUXLVQHLQTG-PXRHPAFUSA-N 437.653 4.695 0 3 IJAF C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2Cc1cccc(I)c1 13740363 UYQXRUATKWUDKU-OREJSRFESA-N 433.333 4.721 0 1 IJAF CCCN1CCC(=O)N([C@H](CSc2ccc(Br)cc2)CC(C)C)CC1 13830520 DFTKBCGXQADCLI-SFHVURJKSA-N 427.452 4.900 0 1 IJAF CC(C)CN1CC(=O)N2[C@@H](c3cccc4ccccc34)c3[nH]c4ccccc4c3C[C@@H]2C1=O 26772051 XIEBXVRFXOBWTA-SQHAQQRYSA-N 437.543 4.662 0 1 IJAF biogenic O=C1c2ccccc2N(Cc2ccc(Cl)cc2)S(=O)(=O)N1Cc1ccc(Cl)cc1 26837868 XUDKRXKWYUSQKR-UHFFFAOYSA-N 447.343 4.901 0 1 IJAF COc1ccc(OC)c2c1C[C@H](O)[C@@H](NCCCC(c1ccccc1)c1ccccc1)C2 27713668 AFTNRQXGPGDAHQ-UIOOFZCWSA-N 431.576 4.734 0 1 IJAF CC[C@H](C(=O)OC[C@@]1(CO)C/C(=C/c2cccc(C(F)(F)F)c2)C(=O)O1)c1ccccc1 40893841 RGAHVFHIOCJMLU-IKQKIHAWSA-N 448.437 4.504 0 1 IJAF COc1ccc(-n2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)c3ccc(OC)cc32)cc1 43071187 ZZLPTNJZACSKDT-UHFFFAOYSA-N 447.487 4.905 0 1 IJAF Cn1cnc(CCNC(=O)c2ccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)cc2)c1 45315962 WURIKOGWDMBZJO-UHFFFAOYSA-N 439.494 4.742 0 1 IJAF O=C(Nc1ccccc1)c1c(-c2ccccc2)n(O)c2ccc(C(F)(F)F)cc2[n+]1=O 64499089 CSBKHEJDBWUQAG-UHFFFAOYSA-O 426.374 4.731 0 1 IJAF Fc1ccc(CN(CCn2cnc3ccccc32)CCn2cnc3ccccc32)c(F)c1 64503669 QQDKCVGSGFEXQJ-UHFFFAOYSA-N 431.490 4.867 0 1 IJAF Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(CN)c3)nc21 64624439 NUQCXBVHWKCTQL-UHFFFAOYSA-N 426.307 4.505 0 1 IJAF in-vitro COc1cc(-c2ccc(N[C@H](c3ccc(F)cc3)C(C)(C)O)nn2)ccc1-n1cnc(C)c1 72173103 QZCNAJYWFLRHQU-XMMPIXPASA-N 447.514 4.710 0 1 IJAF CC(C)c1c(OC[C@H](O)CN2CCOCC2)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C 82149711 QLJLMMVPPOKPCF-WMVAVLGLSA-N 429.645 4.912 0 1 IJAF CN([C@H]1C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/c1ccc(-c2cccc(F)c2)cn1)S(C)(=O)=O 103247433 BRSCNTKXIWSLQX-UJXJSONBSA-N 428.573 4.987 0 1 IJAF O=C(CCC(=O)c1ccc(-c2ccccc2)cc1)N[C@H]1C[C@H](OCc2ccccc2)C[C@@H]1O 103300050 MNHUJVPAWZVDTC-KLJDGLGGSA-N 443.543 4.541 0 1 IJAF COc1cccc2c(C(=O)N[C@@H]3C(C)(C)[C@H]4CC[C@@]3(C)C4)c(C)n(CCN3CCCC3)c12 164734174 JNOBXWYKDSWKHL-UYDITSSVSA-N 437.628 4.999 0 1 IJAF COc1cc(F)cc(OC)c1[C@@H]1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1 167585024 CODBOYKRUDGUDM-INIZCTEOSA-N 427.394 4.995 0 1 IJAF CCN(CC)CCCCOc1ccc(C[C@H]2NCCc3cc(OC)c(OC)cc32)cc1 169342769 OAKAYEJFOALZCQ-XMMPIXPASA-N 426.601 4.634 0 1 IJAF Clc1cnc2[nH]c([C@H]3CCCNC3)cc2c1-c1cccc(NCC2CCOCC2)n1 220184829 DHQOLUOBJVSKAI-INIZCTEOSA-N 425.964 4.584 0 1 IJAF Cc1nc(COc2cccc(-c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)c2)cs1 587020345 OMHGDVIMGYNYNA-UHFFFAOYSA-N 444.520 4.633 0 1 IJAF CC(C)(C)C(=O)N1CSC[C@H]1c1nc2c(Br)ccc(Br)c2[nH]1 587041371 FPKYHJQEWOJGNE-JTQLQIEISA-N 447.196 4.708 0 1 IJAF Cc1nc2cccc3c2c(c1CC(=O)c1ccc(S(C)(=O)=O)cc1)-c1ccccc1C3=O 587209170 LWQIKNLMJZVZSR-UHFFFAOYSA-N 441.508 4.584 0 1 IJAF C[C@]1(c2ccc(N3CCOC3=O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587349244 YMYMQYPNKJZOMZ-WIOPSUGQSA-N 433.435 4.762 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1ccc(Br)cc1OC(F)(F)F)[C@@H](C2)C3=O 587423636 UOCKOTVRBIXIIT-YVEFUNNKSA-N 429.188 4.845 0 1 IJAF CCCc1c(O)ccc2c1O[C@](CC(=O)OCC)(c1ccc(OCC)c(C)c1)CC2=O 587481628 QZOOVMRHVMTBII-RUZDIDTESA-N 426.509 4.866 0 1 IJAF O=C(c1cc(Cl)c(O)c(Cl)c1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587656605 HELMBNWIPXWFPM-UHFFFAOYSA-N 429.234 4.904 0 1 IJAF CC(C)OC(=O)COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587793499 NERGCXCFMHBOKV-ZSEKCTLFSA-N 436.321 4.542 0 1 IJAF CCCCOC(=O)C1=C[C@]2(CC(C)(C)O1)N[C@H](C)Cc1cc(Br)c(F)cc12 587834378 RBIQHRIYZCNGPN-LRTDBIEQSA-N 440.353 4.744 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2sc(N3CCCC3)nc2Cl)N1 587850761 FMGXFFGSAYQNOE-YMTOWFKASA-N 430.774 4.922 0 1 IJAF 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448.471 4.821 0 1 IJAF O=C(CSc1nc2ccccc2o1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587657954 GVPGALXEQDZVJW-UHFFFAOYSA-N 449.438 4.915 0 1 IJAF COc1ccc(-c2cc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)no2)cc1 587659913 JTVOHRLFXCHBDL-UHFFFAOYSA-N 441.418 4.555 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(C(=O)OC(C)(C)C)C[C@H]2C)N1 587763417 YSDBJYAXWYNTOI-VFGMZZLHSA-N 427.358 4.595 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCCN3CCCC3)cc2)N1 587766027 MFNOFLQVODXLNR-NYHFZMIOSA-N 433.365 4.686 0 1 IJAF COc1ccc([C@@]2(C3CCOCC3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587834523 LCPVCRCDBQULOR-PEBXRYMYSA-N 434.349 4.801 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@@H](C)n1nc(C(F)F)cc1C 587860723 FTGKRVSWFUSHNX-LLVKDONJSA-N 428.361 4.921 0 1 IJAF N[C@@H](CNc1nc(-c2ccncc2)nc2sc3c(c12)CCSC3)Cc1ccccc1 653769227 OZIPXVQPRIEFAR-QGZVFWFLSA-N 433.606 4.525 0 1 IJAF COc1cc2c(cc1OC)[C@@](C)(c1ccc(Br)c(F)c1OC)N(C)[C@@H](C)C2 962578069 WWZTURGSJHMGCH-LAJNKCICSA-N 438.337 4.754 0 1 IJAF COc1cc2c(cc1OC)[C@@](CCC(=O)O)(c1ccccc1C(F)(F)F)N(C)[C@H](C)C2 962634592 KWMJPNKDAMDJSY-JLCFBVMHSA-N 437.458 4.707 0 1 IJAF Cc1cccc([C@]2(c3ccc(OC(C)C)cc3)NC[C@H]3CC(=O)N(C)c4cccc2c43)n1 963026862 NJWNFRACXOEUGM-XHCCPWGMSA-N 427.548 4.522 0 1 IJAF CCOc1cccc([C@H]2NCCc3cnc4c(OC)cccc4c32)c1OCc1ccncc1 963041786 YSOOFMMDENFFRD-AREMUKBSSA-N 441.531 4.851 0 1 IJAF CCOC(=O)c1[nH]c2ccc(OC)cc2c1[C@@H]1c2cccc(Br)c2CCN1C 963278593 CKMMEWMPTZPUML-NRFANRHFSA-N 443.341 4.693 0 1 IJAF NCCNCC(CN)(Cc1ccc(F)c2ccccc12)Cc1ccc(F)c2ccccc12 1857540589 PJMMSDZLQRXWGE-UHFFFAOYSA-N 433.546 4.550 0 1 IJAF Clc1cccc(Cn2nccc2-c2ccc3nnn(-c4ccc5c[nH]nc5c4)c3c2)c1 1857600939 QGYKJWVCIGEDST-UHFFFAOYSA-N 425.883 4.862 0 1 IJAF Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2nc[nH]c(=N)c2c1 1857611510 MQSMWBKMBLSLSL-UHFFFAOYSA-N 444.498 4.688 0 1 IJAF C[C@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@]5(C)COCN(C)[C@H]5CC[C@@]45C[C@]35CC[C@]12C)N(C)C 2356598132 GGYRCIQGXDJUPI-BYRHKHKJSA-N 444.704 4.615 0 1 IJAF 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4.699 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](CC(=O)OC)(Cc1cccc(C(F)(F)F)c1)CC2=O 587464267 MSXFDUDVZUVYBN-QFIPXVFZSA-N 436.426 4.873 0 1 IJAF O=C(O)c1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(Br)c1 587538006 CLKXHXKCQSIQOZ-FXAWDEMLSA-N 441.233 4.556 0 1 IJAF C[C@@]1(c2cc(Br)ccc2N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587539817 KAXXMFBTPSXCAM-RXVVDRJESA-N 426.266 4.614 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cnc2ccc(Br)cn12 587543639 LEKWKISYYCDVSZ-GHTZIAJQSA-N 437.249 4.505 0 1 IJAF C[C@@H]1C[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)[C@H](C)CN1C(=O)OC(C)(C)C 587582143 KFDURELDUYTHPX-JMCYIDEKSA-N 439.508 4.758 0 1 IJAF O=C(O)c1cccc2c1-c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610811 ROOFRZQLDMNLQE-YIXXDRMTSA-N 436.419 4.976 0 1 IJAF Cc1c([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)nnn1-c1ccc(Cl)cc1 587695166 IGKMRKVSXDGRDM-GIPWTMENSA-N 449.755 4.928 0 1 IJAF COc1ccc([C@]2(CCn3ccnc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587753511 JJJUZRGWTVHKOG-NYHFZMIOSA-N 444.348 4.661 0 1 IJAF 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CCCCc1nnc(-c2ccco2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1 2004089 CAUCVQJKOWONGX-UHFFFAOYSA-N 444.491 4.880 0 1 IJAF CC1(C)C[C@H](N(Cc2ccccc2)C(=O)c2ccccc2F)c2cc(C(N)=O)ccc2O1 2491886 KVOOLKWRUWBXEF-QFIPXVFZSA-N 432.495 4.869 0 1 IJAF O[C@@H](CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1cccc(F)c1 22927602 HSPNIXQCMSLFQK-MHZLTWQESA-N 448.582 4.673 0 1 IJAF c1ccc2cc(Cc3noc(-c4cn(CCN5CCOCC5)c5ccccc45)n3)ccc2c1 38399532 MPDNPCZLXDASSF-UHFFFAOYSA-N 438.531 4.768 0 1 IJAF CCOC(=O)[C@@](CCCN1CCN(Cc2ccc(F)cc2)CC1)(c1ccccc1)C(C)C 40876634 MUDXHQMNYAEHIV-HHHXNRCGSA-N 440.603 4.881 0 1 IJAF CCCCN(CC(=O)C(C)(C)C)c1ncc(NC(=O)c2cccc(C)c2)cc1C(=O)O 64978785 QIUMZAVAHHVEDK-UHFFFAOYSA-N 425.529 4.562 0 1 IJAF COc1cc2nc(N3CCN(c4ccccc4)CC3)nc(NCCC(C)(C)C)c2cc1OC 82129841 RCRJIUXEVOUTGC-UHFFFAOYSA-N 449.599 4.822 0 1 IJAF COc1ccccc1CCNc1ncc(C(=O)N(C)C2CCCCC2)c(-c2ccco2)n1 82142687 KWINJTQKIOCZMJ-UHFFFAOYSA-N 434.540 4.805 0 1 IJAF COc1ccc(OC)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)c1 95576969 XOAQFQRUIFCJCG-UHFFFAOYSA-N 431.492 4.520 0 1 IJAF CC/C=C\C/C=C\C/C=C\CCCCC[C@H](O)CC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C 96094956 ZJZLUQLCVQGASB-QXOLUSHHSA-O 438.629 4.639 0 1 IJAF in-vitro CCn1c(=O)n([C@@H]2CCN(C[C@H]3CCCCC34CCCCC4)C[C@H]2CO)c2ccccc21 96903258 ATHMSYOHILKESV-YTFSRNRJSA-N 439.644 4.819 0 1 IJAF COc1cccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4C(=O)Nc3ccccc3Cl)cc2)c1 100106070 XPWLWTPVRUVKEB-BKFWDETESA-N 433.939 4.987 0 1 IJAF C[C@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)C[C@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 256433472 NCLLSOCDVMFDSK-WRABNNGESA-N 432.645 4.765 0 1 IJAF Cc1ccc(COc2cc(/C=C/C(=O)O)ccc2OC(=O)CCc2cccc(O)c2)cc1 299828444 REXCTPLATXMIIV-JLHYYAGUSA-N 432.472 4.916 0 1 IJAF COc1cccc(C(=O)Nc2ccc(Cl)c(C(=O)Nc3ccc(-c4ncc[nH]4)nc3)c2)c1 299870360 WDTGZGRXOVRBGZ-UHFFFAOYSA-N 447.882 4.638 0 1 IJAF C[C@H](Oc1ccc(CCc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1)C(=O)O 586989687 PEYOIVOZWJBOPJ-HNNXBMFYSA-N 439.467 4.789 0 1 IJAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cc(F)c(C)c(F)c4)[nH]c3c2)cc1 587135304 YQBHZFNKJXALJO-UHFFFAOYSA-N 429.448 4.626 0 1 IJAF CCC[C@@]1([C@@H](Cc2cccc(OC)c2)C(=O)OCC)CC(=O)c2cc(C)cc(N)c2O1 587403771 QOMUNJSYAQDWOQ-CPJSRVTESA-N 425.525 4.512 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1cccc(Oc4ncc(Br)cn4)c1)[C@@H](C2)C3=O 587418299 ONFUGZRIZRDJIW-JXFKEZNVSA-N 439.265 4.529 0 1 IJAF CCCc1c(O)ccc2c1O[C@](c1ccc(O)cc1)(c1ccc(OC)cc1OC)CC2=O 587477642 HVYDQCHWJHCYOH-AREMUKBSSA-N 434.488 4.977 0 1 IJAF CC(C)(C)OC(=O)N1CCOC[C@@H]1[C@H]1CCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517989 YMHWDUXHMVLGCU-IPVFLDMMSA-N 441.568 4.705 0 1 IJAF CCN(CC)Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OC 587570999 KJERCCTXRKHMNM-OZXSUGGESA-N 433.504 4.946 0 1 IJAF Cn1cc(C(=O)c2ccc(F)cc2)cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587574026 YBEKWGVEHDWTLM-ATIYNZHBSA-N 443.430 4.804 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(c2ccc(Cl)cc2)N1 587703012 QJTOSPLNBVIVQP-WYRIXSBYSA-N 426.713 4.884 0 1 IJAF CCOC(=O)CCC[C@]1(C(F)(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587706210 PGKCSFFFVUSOAO-QFYYESIMSA-N 426.248 4.613 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ncc(Br)cc2F)N1 587725793 GDRZGMZTGCXNOQ-PWJLMRLQSA-N 432.106 4.683 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(F)c(F)c2)(C2CCNCC2)N1 587726244 WJSUHRRPGKEHRZ-LAJNKCICSA-N 439.319 4.644 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC(=O)N(Cc3ccccc3)CC2)N1 587771634 WGELVYZDUSWBEP-IVZQSRNASA-N 431.349 4.530 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1ccc(O)cc12 587833394 NFYZAVXWUKXSJZ-DAOPMYJZSA-N 438.296 4.664 0 1 IJAF COC(=O)c1sc2ncc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cc2c1C 587856509 IETOMBLFGPLSRB-XLFHBGCDSA-N 449.345 4.917 0 1 IJAF COc1ccc([C@@H](O)[C@H](C)c2nc3c(Br)ccc(Br)c3[nH]2)cc1 587934025 ACIIAYIOWLUAGI-FVMDXXJSSA-N 440.135 4.934 0 1 IJAF Cc1ccncc1[C@@]1(c2ccc(F)cc2F)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962772298 VTSNIGQWCOWLLB-IFMALSPDSA-N 432.392 4.606 0 1 IJAF CC=C(C)c1cc(OC)c(C)c2c1Oc1c(C=O)c(O)cc(C(C)=CC(=O)O)c1C(=O)O2 2356447256 OEOPAPDNSRVRHC-UHFFFAOYSA-N 438.432 4.758 0 1 IJAF CC(=O)Oc1c(OCc2ccccc2)cc2oc(-c3ccccc3)cc(=O)c2c1OC(C)=O 13584580 JQUCDFUJMVWQOK-UHFFFAOYSA-N 444.439 4.890 0 1 IJAF Cc1ccc(O)c(N(C)CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 22934215 JPLFNTIXYRCQNH-UHFFFAOYSA-N 429.608 4.934 0 1 IJAF COc1cc(/C=C/c2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1 43197798 QAEMGFYZPCEQNW-XBXARRHUSA-N 426.398 4.615 0 1 IJAF CCc1cnc(-c2cnc(N3CCCCC3)nc2-c2cc(OC)c(OC)c(OC)c2)s1 82167063 KPRITXHMFBBOCF-UHFFFAOYSA-N 440.569 4.846 0 1 IJAF Clc1ccc2c(c1)nc(Cn1nc3ccccc3n1)n2C[C@H]1CCCN2CCCC[C@@H]12 84725871 SHWYHWFGFBJLJF-VGSWGCGISA-N 434.975 4.747 0 1 IJAF Cc1nnn(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)OC(C)(C)C 95575691 LZBUAKZQKXKILJ-UHFFFAOYSA-N 434.496 4.706 0 1 IJAF COc1ncccc1[C@H]1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(-c2cc(C)no2)cc1 96177199 QDQNBHXVLBPGGG-NRFANRHFSA-N 443.507 4.824 0 1 IJAF CC(C)(C)OC(=O)NCc1cccc(CN2CCC[C@H](Nc3ccc4[nH]ncc4c3)C2)c1 114336918 YMLDXRSLJHAWSZ-QFIPXVFZSA-N 435.572 4.664 0 1 IJAF Cc1ccc(-c2ccccc2C(=O)N2C[C@H]3CN(c4cnc5ccccc5n4)C[C@@H]3C2)cc1 116825682 CVXJWVMOTMGEAU-FGZHOGPDSA-N 434.543 4.814 0 1 IJAF O=S(=O)(c1ccccc1)N(Cc1ccc(C(F)(F)F)c(F)c1)c1cn2ccccc2n1 167638235 OMFJQLRJURPYPQ-UHFFFAOYSA-N 449.429 4.888 0 1 IJAF Cc1cccc([C@@](O)(c2cc(-c3c(C)noc3C)cc3[nH]c(C4CC4)nc23)[C@@H]2CCCO2)n1 219391969 GBTIYPSXKAVJCF-NVQXNPDNSA-N 444.535 4.830 0 1 IJAF NC(=O)c1cc(-c2cccc(OC(=O)NC3CCCCC3)c2)n(-c2ccc(Cl)cc2)n1 299857569 FMVXYRUFFNROLW-UHFFFAOYSA-N 438.915 4.713 0 1 IJAF COC(=O)c1cccc2[nH]c(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)nc12 587120144 UAXLYSWVMUYTJD-UHFFFAOYSA-N 437.381 4.745 0 1 IJAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587229424 AREXDAKCQLNIHV-NWDGAFQWSA-N 437.384 4.637 0 1 IJAF C[C@@]1(c2ccc(O)c3nc(O)ccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587344410 GSGKECLDLWLUPM-RDGATRHJSA-N 431.419 4.765 0 1 IJAF CCOC(=O)Cc1ccccc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587349367 PQWABISGQCLPRA-AZGAKELHSA-N 434.463 4.911 0 1 IJAF 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962639898 MREAEUWEKQSTKC-SANMLTNESA-N 444.481 4.904 0 1 IJAF Cc1cccc([C@]2(c3ccnc(C)c3)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1 962697248 GCEDKSUSXHTGHP-JTHBVZDNSA-N 444.428 4.747 0 1 IJAF CC[C@@H](C)n1cc([C@H]2c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)cn1 963842124 VBQPVTCIBAMSKD-PERKRYKHSA-N 427.545 4.888 0 1 IJAF CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc3nc(C(C)(C)O)sc3c2Cl)nc1 1857643458 HEBFYILXQPIIRX-FYJFLYSWSA-N 431.945 4.902 0 1 IJAF CC(=O)O[C@@]1(C(C)=O)CC[C@H]2[C@@H]3CC(C)=C4CC5(CC[C@]4(C)[C@H]3CC[C@@]21C)OCCO5 5766609 UOYMGHSCINLOBK-BAJLYXPQSA-N 430.585 4.973 0 1 IJAF biogenic CCN(CC)c1ccc(NC(=O)[C@@]2(NC(=O)OC(C)(C)C)CCc3ccccc3C2)cc1 13586593 GMZUGUZSLYBDIX-AREMUKBSSA-N 437.584 4.924 0 1 IJAF CC(C)(C)c1ccc(Oc2cccc([C@H]3SCC(=O)N3[C@@H](CCCN)C(=O)O)c2)cc1 27765601 MNVWQMPWGSHTHZ-RBBKRZOGSA-N 442.581 4.543 0 1 IJAF COCCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12 29133909 VGXCATLWCWFSPS-UHFFFAOYSA-N 446.503 4.964 0 1 IJAF CCCC[C@@H](/C=C1/C[C@@](CO)(COC(=O)c2ccc(C(F)(F)F)cc2)OC1=O)CC 40891690 DFKOVQVZRMOBBJ-FGTRLDIDSA-N 428.447 4.683 0 1 IJAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1cccc(F)c1 82157114 OWUBXNYDZAARSK-DJCPXJLLSA-N 429.557 4.735 0 1 IJAF CCCCc1ccc(-c2csc(N[C@@H](CCSC)C(=O)NC[C@@H]3CCCO3)n2)cc1 82192780 WVDNZAFNOPZBRC-PMACEKPBSA-N 447.670 4.982 0 1 IJAF O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@@H]2CC[C@@H](c3ccccc3)[C@@H]1c1cn[nH]c1C2 102067924 COGPSDSDJBWMRQ-PLMTUMEDSA-N 447.482 4.663 0 1 IJAF Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc3c2cnn3-c2ccccc2C(C)C)nc1 142239541 TYZFKVQYKKYAAW-SFHVURJKSA-N 428.536 4.630 0 1 IJAF C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1N(C(=O)c1ccc(-c2cnco2)cc1)C1CC1 207697158 GXKAVAZMBVENOX-OXJNMPFZSA-N 425.529 4.592 0 1 IJAF CCc1nc2c(c(-c3ccn[nH]3)n1)C[C@H](C)N(C(=O)c1cccc(C(F)(F)F)c1Cl)C2 219337614 FJPQFBHNHODIJH-NSHDSACASA-N 449.864 4.688 0 1 IJAF CC(C)C[C@H](C(=O)O)[C@@H](C)[C@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O 254088473 MPKPCOHOSLKQSB-VMDGZTHMSA-N 441.355 4.865 0 1 IJAF OCc1ccccc1-c1cccc(-c2nc3ccc(I)cc3[nH]2)c1 586895367 YDBAALOUXZRIBD-UHFFFAOYSA-N 426.257 4.994 0 1 IJAF COc1cc2nc([C@@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)[nH]c2cc1Cl 586940067 ZTNKLVJUAONPRG-KRWDZBQOSA-N 428.341 4.554 0 1 IJAF CC(C)S(=O)(=O)Nc1ccc(-c2nc3c(Cl)cc(Br)cc3[nH]2)cc1 586947853 HIARIAZSVIMPNM-UHFFFAOYSA-N 428.739 4.796 0 1 IJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)CC[C@@H](N1C(=O)c2ccccc2C1=O)C3 587104183 DXPYMXOLTVZVTD-OAHLLOKOSA-N 430.463 4.600 0 1 IJAF FC(F)(F)Oc1ccc2nc(CCn3cc(Br)c(C(F)(F)F)n3)[nH]c2c1 587118308 LMAIAQWOJIJXSM-UHFFFAOYSA-N 443.145 4.682 0 1 IJAF COC(=O)c1cc2[nH]c(CSCc3cccc(OC(F)(F)F)c3)nc2cc1OC 587122065 JNVLKLQFPVVVIM-UHFFFAOYSA-N 426.416 4.690 0 1 IJAF C[C@@H](c1nc2ccc(OCCN(C)C)cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587129498 LMVIVFSMJOCCRW-VIFPVBQESA-N 433.837 4.838 0 1 IJAF COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3cc(Br)ncc3[nH]2)c1 587147621 VZAWSVMRJZSNMY-UHFFFAOYSA-N 442.244 4.900 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)N(CC3CCC3)c3ccccc32)[C@H]1c1ccc(F)cc1 587334713 FVPIKPJSNRXASU-RPLLCQBOSA-N 443.474 4.932 0 1 IJAF COc1ccc(COc2cccc(OC)c2[C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587445265 YBRFHGCLQYKLEP-HRFSGMKKSA-N 446.499 4.954 0 1 IJAF COC(=O)Nc1nc2ccc([C@]3(C4CC4)CC(=O)c4ccc5c(c4O3)CCCC5)cc2[nH]1 587527295 UQLVJCFBLOHVJI-RUZDIDTESA-N 431.492 4.891 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc3c(cc2OC(F)F)OCO3)N1 587714070 GAYJEFBXUBHKCE-QPFGOUBPSA-N 430.220 4.542 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3nn(-c4ccccc4)cc32)N1 587757724 HPAYJJACGMTLCB-FPTDNZKUSA-N 426.333 4.888 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@H]2CCCN2C(=O)OC(C)(C)C)N1 587762856 UWLDYOKOKVFIOI-WYAVIUHXSA-N 427.358 4.737 0 1 IJAF CC(=O)N1C[C@@H]2CC[C@]3(N[C@H](C)Cc4cc(Br)c(F)cc43)c3cccc1c32 587777262 ZXTRDVHZQALKOP-BWFKNJDFSA-N 429.333 4.610 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cc(C2CC2)nc2c1c(C1CC1)nn2C 587872445 MXBVGRRSOZQDHJ-UHFFFAOYSA-N 445.498 4.813 0 1 IJAF Cn1c(SCCCN2C[C@@H]3[C@H](CCN3c3ccc(F)cc3)C2)nnc1C1CCCCC1 653730888 XUKSGYGUDPUQCB-DENIHFKCSA-N 443.636 4.695 0 1 IJAF CN(CC[C@@H]1CCCN1)CC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 653762202 AALWMQLVKJKLJH-NRFANRHFSA-N 435.641 4.649 0 1 IJAF Cc1cc2c(cc1O)[C@H](c1c(C)n(Cc3ccccc3)c3ccccc13)N[C@H](C(=O)O)C2 963489961 JKRLKDINQWVTMJ-BKMJKUGQSA-N 426.516 4.700 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(CCCC(=O)O)c1ccc(OC(C)C)cc1 963631309 CSZZSERYUBLELF-GKVSMKOHSA-N 427.541 4.524 0 1 IJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(C)c1ccc2c(c1)OCO2 963857043 XNDBWNBPUVAELA-IQGLISFBSA-N 439.508 4.624 0 1 IJAF NCCN(C(=O)c1cccnc1C(F)(F)F)c1ccc(OCc2ccc(Cl)cc2)cc1 1772577121 SBQWVFXGPAUYDQ-UHFFFAOYSA-N 449.860 4.938 0 1 IJAF CC(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(C(=O)N3CCC3)c(F)c1)C2 1857757874 UNBGRCPLGVGKJS-UHFFFAOYSA-N 446.563 4.868 0 1 IJAF COc1ccc(CCC(=O)Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1OC 1911583674 GHIDWRDXHHQHJD-UHFFFAOYSA-N 436.489 4.505 0 1 IJAF COc1cc(CN2CCCC[C@@H]2C(=O)Nc2ccc(Oc3ccccc3)nc2)ccc1O 11820832 RUXZXZDPIUYIRR-OAQYLSRUSA-N 433.508 4.581 0 3 IJAF CCOc1cc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccccc2)ccc1OC 767593 UDBKYRDAXZNEBN-RSXGOPAZSA-N 444.531 4.545 0 1 IJAF Cc1ccc(Cn2c(NCc3ccccc3)nc3c(N(C)C)nc(C(F)(F)F)nc32)cc1 29329765 BUCUIOIOCDJOAV-UHFFFAOYSA-N 440.473 4.880 0 1 IJAF CN(C)[C@@H]1CCN(c2ccc(-c3coc4cc(-c5ccc(F)cc5)ccc4c3=O)cn2)C1 36351581 SLQUSFKXKMWFSQ-OAQYLSRUSA-N 429.495 4.801 0 1 IJAF CNc1ccc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)n[nH]c3c2)cc1 40913615 MAARHZWIPNUTPX-UHFFFAOYSA-N 437.551 4.567 0 1 IJAF CCCc1cc(=O)oc2cc(-c3ccc(NS(C)(=O)=O)cc3)c3c(c12)OC(C)(C)C=C3 43122247 ZVWJRUQJVYTMRA-UHFFFAOYSA-N 439.533 4.968 0 1 IJAF CCCN(CCN1CCN(c2ccc3ccccc3c2)CC1)[C@@H]1CCc2ccc(O)cc2C1 45254730 UUXJEWIMBQSYJG-MUUNZHRXSA-N 443.635 4.937 0 1 IJAF COC(=O)/C=C/[C@H](CCc1ccccc1)n1cccc(NC(=O)OCc2ccccc2)c1=O 45498144 ZUABTEFINXPYNQ-QWYDYZLZSA-N 446.503 4.500 0 1 IJAF O=c1c(Br)c(NCc2ccccc2)cnn1-c1c(Cl)cccc1Cl 49784508 CSIAPGGZHAGSRU-UHFFFAOYSA-N 425.113 4.914 0 1 IJAF C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)O 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587552165 OAQQMTNWZORCMK-HRAATJIYSA-N 428.227 4.508 0 1 IJAF CC(=O)Nc1ccc2nc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)ccc2c1 587581296 VVGQAMRFLVIJQX-RCZVLFRGSA-N 426.428 4.602 0 1 IJAF Cc1nn2c3ccccc3n(C)c2c1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587589523 XPVBPHKKKQYJEK-ATIYNZHBSA-N 439.471 4.717 0 1 IJAF O=C(c1cccc(OC(F)F)c1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655411 GIXDFXKFXBFHQT-UHFFFAOYSA-N 428.341 4.632 0 1 IJAF CCc1cc(C(=O)n2nc(-c3ccc(N(CC)CC)cc3O)c3ccccc3c2=O)cs1 587670817 SIPJFWKXHATWSM-UHFFFAOYSA-N 447.560 4.928 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(C(F)(F)F)nn(C)c2Cl)N1 587717586 GEUKMCQNCKLMPW-PWCHPLFNSA-N 426.639 4.618 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCc3nccn3C)cc2)N1 587756539 RWOIGEXWEDUETC-ASSNKEHSSA-N 430.321 4.524 0 1 IJAF COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1cc(C)cn1 587761482 USUFXTIBCAJYOY-RCDICMHDSA-N 444.348 4.774 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@H]1CC[C@@H]2CN(Cc2ccccc2)C1 587772514 HTVHVUSXTRANPN-ULUCGAEXSA-N 429.377 4.860 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@H]2CCCN(C(=O)OC(C)(C)C)C2)N1 587777251 ZTZLYWNHUUNATP-YHQOMNDMSA-N 441.385 4.985 0 1 IJAF Cc1ccc(-c2noc(C[C@@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)n2)cc1 587797792 UGSOOSPMKNTGJX-YEJXKQKISA-N 430.321 4.939 0 1 IJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@]1(CCC[C@@H]1C1CC1)N2C(=O)OC(C)(C)C 962708006 MGDGBLOPUFJCJF-ZYKLXPEUSA-N 429.532 4.882 0 1 IJAF COc1cccc([C@H]2SCCC(=O)N2CCNc2ccnc3cc(Cl)ccc23)c1 1772581039 CYNRWKKJNUWLBL-JOCHJYFZSA-N 427.957 4.973 0 1 IJAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1ccccc1 1772618263 VZKXQURASTWIAW-AQYVVDRMSA-N 448.636 4.797 0 1 IJAF Cc1nn(Cc2cccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)c(C)c1CC(=O)O 1772632444 GBZGUSWXVGPOTP-UHFFFAOYSA-N 428.414 4.737 0 1 IJAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CCC5=C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]1[C@H]2C 2356458753 RXCLXOHQWLORQY-UMNBKAFTSA-N 428.613 4.893 0 1 IJAF CC(=CCCC1=CC(=O)O[C@@H]1O)CCC=C(C)CCC[C@@H](C)C[C@@]1(O)C=C(C)C(=O)O1 2356803272 WWTQBPIDUSLADK-NGXZDTIWSA-N 432.557 4.629 0 1 IJAF O=C(NC1CCCC1)[C@@H](c1ccccc1)N(Cc1cccnc1)C(=O)Cc1cccs1 13151184 ATLHUTYGYPMRIZ-XMMPIXPASA-N 433.577 4.515 0 3 IJAF C(=C/c1ccccc1)\CN1CCN([C@H](c2ccccc2)c2nnnn2C2CCCCC2)CC1 95599081 QOATVCOPJOWTEZ-UWURSXPMSA-N 442.611 4.599 0 3 IJAF CCOc1ccccc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCc1ccccc1F 767610 HTBSURFFQJAINR-UKILVPOCSA-N 432.495 4.675 0 1 IJAF COc1ccc(-c2noc(-c3ccccc3OC)c2C(=O)NCc2ccccc2OC)cc1 774397 NRUITTDMAVOPNY-UHFFFAOYSA-N 444.487 4.964 0 1 IJAF CNc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1Cl 3814599 AYXIMYXGBUQQHM-UHFFFAOYSA-N 429.851 4.657 0 1 IJAF Cc1cc(Br)cc2c1NCC[C@@H]2NCCCNc1cc(O)c2ccccc2n1 13487804 JBUPRIGLDREWRQ-SFHVURJKSA-N 441.373 4.960 0 1 IJAF C[C@](CO)(CCCCS(=O)CCCC[C@@](C)(CO)c1ccccc1)c1ccccc1 28567099 OUDQFSIFGNXYLD-ZAWMEEFFSA-N 430.654 4.976 0 1 IJAF O=C1C(=O)N(Cc2ccc(Cl)cc2)c2c(Br)cc(Br)cc21 28711816 AKZISGMMHANGBU-UHFFFAOYSA-N 429.495 4.595 0 1 IJAF Cc1ccc(O)cc1Nc1cc(CCCC2CCNCC2)nc(-n2cnc3ccccc32)n1 36187683 FLXPSNHOJNORED-UHFFFAOYSA-N 442.567 4.895 0 1 IJAF CC(C)(C)c1nc(C(=O)N2CCOC3(CCN(Cc4ccc(Cl)cc4)CC3)C2)cs1 64573410 BAXUYIMBZSDPGM-UHFFFAOYSA-N 448.032 4.601 0 1 IJAF CCc1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)ccc34)cc2OC)n[nH]1 84617783 OFGUFFNSCXNTNV-UHFFFAOYSA-N 432.480 4.511 0 1 IJAF COC(=O)[C@H](c1ccccc1Cl)N1CCc2sc(OC(=O)c3ccccc3)cc2C1 84653540 PWTQQONBVWCLSR-NRFANRHFSA-N 441.936 4.893 0 1 IJAF O=C(Cn1c(=O)oc2ccccc21)Nc1oc(-c2ccccc2)c(-c2ccccc2)c1O 101301080 CHAJFNNBCWQWJY-UHFFFAOYSA-N 426.428 4.866 0 1 IJAF CN(Cc1nc2cc(C(=O)NCC3CCCCC3)ccc2[nH]1)[C@H]1CCCc2cccnc21 141569473 WIUYJVNXGQVLEG-QHCPKHFHSA-N 431.584 4.777 0 1 IJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(C3(c4ccc(O)cc4)CC3)[nH]c2c1 586898754 NICRPHWTHNSQRU-UHFFFAOYSA-N 439.924 4.803 0 1 IJAF CCOC(=O)Cc1ccc2nc(C[S@@](=O)C(c3ccccc3)c3ccccc3)[nH]c2c1 586961556 VWWWXAIIJGWCMN-WJOKGBTCSA-N 432.545 4.707 0 1 IJAF COC(=O)c1cc(Br)c2[nH]c(-c3csc(-c4ncccc4Cl)n3)nc2c1 587016725 BDAZWMXMCUZZBA-UHFFFAOYSA-N 449.717 4.951 0 1 IJAF COc1cc(OC)c2[nH]c([C@@H]3C[C@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)nc2c1 587028110 VTPQILGHQCTETF-MNEFBYGVSA-N 425.554 4.717 0 1 IJAF Cc1c(-c2nc3c(F)c(F)c(Br)cc3[nH]2)sc2c1C(=O)N1CCC=C1N2 587029799 UILBJZQADSGXNK-UHFFFAOYSA-N 437.269 4.753 0 1 IJAF CCCCNS(=O)(=O)c1ccc2nc(-c3coc(-c4ccccc4Cl)n3)[nH]c2c1 587060361 CPZXJZZEOLYHGU-UHFFFAOYSA-N 430.917 4.617 0 1 IJAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cc(Br)cnc4[nH]3)c(F)c2)c1 587147118 HHNXRDYHXMPDTJ-UHFFFAOYSA-N 442.244 4.900 0 1 IJAF CC(C)(C)OC(=O)N1[C@H]2C[C@H]1CC1(C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336898 KZGOKZHAUMFXPL-FIKGOQFSSA-N 439.483 4.801 0 1 IJAF Cc1ccccc1C(=O)N1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587337816 BOFGRNOOFBAQSN-XMMPIXPASA-N 445.490 4.874 0 1 IJAF O=C(O)c1ccc([C@]2(c3cc[nH]c3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587343505 CJURXOBXOOKZKI-JYFHCDHNSA-N 443.430 4.860 0 1 IJAF CCOC(=O)[C@H](Cc1ccc(C(C)(C)C)cc1)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443598 WJVZXQMKIGGISV-PBDKAQRYSA-N 436.548 4.921 0 1 IJAF O=C1C[C@H](c2ccc(N3CCOCC3)cc2Br)Oc2c1ccc1c2CCCC1 587494827 AUYGOCKUXXGVEO-JOCHJYFZSA-N 442.353 4.871 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(Br)cc2[nH]ncc12 587538753 BOAVKNTWWOYBPD-NQIIRXRSSA-N 437.249 4.734 0 1 IJAF COC(=O)c1ccc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)o1 587614293 BTQWESOHRXARAA-NVQXNPDNSA-N 442.423 4.677 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(=O)c(OCc2ccccc2)co1 587617038 OGGKXFFPWGASBH-JYFHCDHNSA-N 442.423 4.627 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(I)cc2)N1 587737715 GRFAXFGFBVMSGX-XXFAHNHDSA-N 446.101 4.816 0 1 IJAF C[C@H]1C[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)[C@H](C)CN1C(=O)OC(C)(C)C 587758692 DEMFSBUNDZMQBP-UWPRPCKVSA-N 441.385 4.983 0 1 IJAF COC(=O)c1ccc2[nH]cc([C@@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)c2c1 587801275 FMOSKZXNVDBBJZ-FIKIJFGZSA-N 431.305 4.654 0 1 IJAF CCS(=O)(=O)c1c(Cl)cccc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587847154 GDLCEYVIEIIBIR-QGHHPUGFSA-N 446.769 4.659 0 1 IJAF Cc1ccc2c(c1N)[C@@]1(c3ccccc3C2=O)c2ccsc2CCN1Cc1cccn1C 962399658 RTPUDKIHXWLBIZ-HHHXNRCGSA-N 439.584 4.872 0 1 IJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@](C)(CC1(OC)CCC1)N2C(=O)OC(C)(C)C 962706741 HLLDWXVPNVRTNC-UKILVPOCSA-N 447.547 4.651 0 1 IJAF Fc1cc(F)cc([C@]2(c3ccc(CN4CCCC4)cc3)NCCc3nc4ccccn4c32)c1 962983075 AEYMLMPTAAHFOB-MHZLTWQESA-N 444.529 4.646 0 1 IJAF Fc1cccc([C@]2(c3ccccc3CN3CCOCC3)NCCc3cccc(Cl)c32)c1 963381226 SBCKHJCCMSNEFQ-AREMUKBSSA-N 436.958 4.749 0 1 IJAF CC(=O)c1ccc(C(C)=O)c2c(C)c(C(=O)Nc3cc(CO)c4ccccc4n3)sc12 1772571283 KBWBSHBRZHDULJ-UHFFFAOYSA-N 432.501 4.908 0 1 IJAF Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)Nc1cccnc1 1772576623 JPSXTHSLBVFYRK-RSXGOPAZSA-N 446.570 4.619 0 1 IJAF CC(C)c1sc(N2CCN(C)CC2)nc1C(=O)Nc1c(Cl)cc(F)cc1Cl 1857551649 LOEXHPKJWIKQFB-UHFFFAOYSA-N 431.364 4.717 0 1 IJAF C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)cc2C(=O)OCC)C1 1857565234 FTYXBHZFNYRKSG-HXUWFJFHSA-N 445.519 4.869 0 1 IJAF NCCCn1c(CCc2c[nH]c3ccccc23)nnc1Cc1ccc(Cl)c(Cl)c1 1857602897 VKVMTYXWJNHUGN-UHFFFAOYSA-N 428.367 4.791 0 1 IJAF COC(=O)CCC(=O)OC[C@]12CC[C@H](C)[C@](C)(CC[C@@H](C)C(=O)OC)[C@H]1CCC=C2C 2356470933 LFPNFHFVASKHJS-ZLVZXHITSA-N 436.589 4.851 0 1 IJAF COc1ccc(CN2CC[C@@]2(C)C(=O)NCCc2c[nH]c3ccccc23)c2ccccc12 61898045 XCFLDOOMAKUPIK-MHZLTWQESA-N 427.548 4.653 0 3 IJAF C[C@H]1C[C@H](Nc2ccc(Br)cc2)N(C(=O)c2ccc(Br)cc2)O1 1636388 MXMGZFYTHNNJMN-MEDUHNTESA-N 440.135 4.816 0 1 IJAF CCN(Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)[C@@H]1CCc2ccccc21 3810669 LALPTZBNNOBOPF-XMMPIXPASA-N 438.593 4.993 0 1 IJAF O=C(NCCOc1ccccc1)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(Cl)cc1F 4051754 IFGSZADYJPJFTJ-FYYLOGMGSA-N 438.886 4.766 0 1 IJAF O=C(NCCOc1ccccc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccsc1 4076515 CNBFFAQRNQOETN-CTNGQTDRSA-N 426.925 4.689 0 1 IJAF O=C(NCCCN1CCC(Cc2ccc(F)cc2)CC1)Nc1cccc(-c2ncc[nH]2)c1 13443548 CFTGTDFHYVRNEP-UHFFFAOYSA-N 435.547 4.682 0 1 IJAF CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCc2n[nH]cc2C1 26645984 KHDCGMWSBNKZBB-RUZDIDTESA-N 430.596 4.856 0 1 IJAF C[C@H]1C[C@@H](C)CN(c2ccc(Cl)cc2[C@@H](C)NC(=O)Cc2ccc(C(=O)O)cc2)C1 27558938 KXDYGLVGHGCJCG-IXDOHACOSA-N 428.960 4.940 0 1 IJAF Cn1nc(C(F)(F)F)cc1-c1ccc(C(=O)Nc2ccc3c(c2)CNCC3(C)C)s1 45229429 MFSZOOCIJMTKSZ-UHFFFAOYSA-N 434.487 4.801 0 1 IJAF Brc1ccc(-c2nc(CN3CCN(C/C=C/c4ccccc4)CC3)co2)cc1 72184252 VPORUNIAJMEWIJ-QPJJXVBHSA-N 438.369 4.935 0 1 IJAF COc1ccc(CN2CC/C(=C/c3ccc(-c4ccc5c(c4)COC5=O)s3)C2=O)cc1 73219031 VUGMTXLOCMZGTO-AQTBWJFISA-N 431.513 4.910 0 1 IJAF CC(C)[C@H]1Cn2c(c(NCCC(C)(C)C)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82206372 VZLFKRNQXWXGED-OAQYLSRUSA-N 434.584 4.510 0 1 IJAF COc1ccc(-c2c(Br)[nH]c(C(=O)OC(C)C)c2Br)cc1OC 84653001 CHYWXVFKQQBOCW-UHFFFAOYSA-N 447.123 4.789 0 1 IJAF COc1ccc2cc([C@H](O)[C@@H](C)N3CCC(O)(Cc4ccccc4)CC3)ccc2c1Cl 84653823 BONBIWJAPUUALK-IQGLISFBSA-N 439.983 4.993 0 1 IJAF COc1cc(C(F)(F)F)cc(SC)c1C(=O)C[C@@H]1COCC[C@H]1N1CC[C@H]2C[C@H]21 96172024 VPVAIGPGROXPMG-SJXGUFTOSA-N 429.504 4.508 0 1 IJAF COc1ccc(CNC(=O)c2ccc3c(ccn3Cc3ccc(F)cc3F)c2)c(OC)c1 198315274 LBIUFFPIGSGAGA-UHFFFAOYSA-N 436.458 4.915 0 1 IJAF COc1cc(-c2cnc3snc(NC(=O)C4CCCCC4)c3c2)cc(OC)c1OC 299821423 MBHKGQGBDBPSBE-UHFFFAOYSA-N 427.526 4.903 0 1 IJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@]45CCC[C@H]4[C@H]4CC[C@H]5C4)[nH]c3c2)cc1 586890167 NLRKHTGYZJQAKI-LAMNTMBASA-N 437.565 4.840 0 1 IJAF Fc1cc(Br)c2[nH]c(CSc3nnc(-c4ccc5c(c4)OCO5)o3)nc2c1 586969540 LZXQROZRPCOOFG-UHFFFAOYSA-N 449.261 4.536 0 1 IJAF Fc1cc(C(F)(F)F)c2[nH]c(CSc3nnc(-c4ccc5c(c4)OCO5)o3)nc2c1 586969742 NYGISJKVESVYDT-UHFFFAOYSA-N 438.362 4.792 0 1 IJAF COc1ccc(C)cc1-c1nc2ccc(O)c3c2c(c1CC(=O)O)-c1ccccc1C3=O 586991395 JXMLNABJOWHDLQ-UHFFFAOYSA-N 425.440 4.763 0 1 IJAF Clc1nc(-c2nc3ncc(I)cc3[nH]2)ccc1-c1ccccc1 587084288 XALDATBHSKNEGY-UHFFFAOYSA-N 432.652 4.945 0 1 IJAF CC(C)Oc1ccc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2c1 587170192 OHLXGLLFBQDOAW-JOCHJYFZSA-N 439.512 4.557 0 1 IJAF Fc1cc2c(c(Cc3nc4cc(Br)cc(C(F)(F)F)c4[nH]3)c1)OCOC2 587170839 FTBSPBBWDMACFL-UHFFFAOYSA-N 431.183 4.941 0 1 IJAF CC(C)(C)OC(=O)N[C@H](c1nc2cc(Br)cc(C(=O)O)c2[nH]1)C1CCCC1 587226826 UNJWUIHZMQKJON-AWEZNQCLSA-N 438.322 4.780 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cc3c(cc1Br)OCCO3)CC2=O 587458018 PCWVGWBPLWWMTF-OAQYLSRUSA-N 433.298 4.759 0 1 IJAF CCCc1c(O)ccc2c1O[C@](c1ccc(Cl)cc1)(C(C)(C)N1CCOCC1)CC2=O 587458633 BFIMQCBUDIDDSO-RUZDIDTESA-N 443.971 4.970 0 1 IJAF O=C1c2ccccc2[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(O)ccc21 587607333 HYQVCDILHLJFMS-YIXXDRMTSA-N 436.419 4.548 0 1 IJAF COc1cccc([C@]2(C[C@@H]3CCCO3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587614306 BYKXJZVPAFVEFS-CZZAQMAHSA-N 432.472 4.827 0 1 IJAF CCOC(=O)C(F)(F)[C@@H]1CCC[C@]2(C1)N[C@H](C)Cc1cc(Br)c(F)cc12 587707718 WRZUTVNAZZCHHT-AEDCBLDQSA-N 434.296 4.706 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(Br)cnc2F)N1 587738038 JMLJGLPTWDCLNF-BCTVWOGZSA-N 432.106 4.683 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H]2CCCCN2C(=O)OC(C)(C)C)N1 587759870 HUVNJRDZQFOEFL-NXOUGTEYSA-N 427.358 4.953 0 1 IJAF COc1ccc(-n2cc([C@@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)cn2)cc1 587762535 FUDHZFUYDSZUBM-LRTDBIEQSA-N 430.321 4.580 0 1 IJAF CCOC(=O)/C(=C/c1ccccc1)[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587799597 SPVSEDYQTWQIBK-HVCFAXLMSA-N 432.333 4.984 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CNc1cccc(C(F)(F)F)c1 587867730 CTOSIVXPSXTFAY-UHFFFAOYSA-N 444.335 4.744 0 1 IJAF O=C(c1ccc(O)cc1O)N(Cc1ccsc1)c1ccc(-c2ncccc2CO)cc1 653676849 KOVRSZSOPZOGKG-UHFFFAOYSA-N 432.501 4.561 0 1 IJAF COc1ccc(OC)c([C@@]2(CCC(=O)O)c3ccsc3CCN2Cc2ccco2)c1 962699755 AOFCISSKAYCUCM-HSZRJFAPSA-N 427.522 4.525 0 1 IJAF COc1cccc2cc3c(nc12)[C@](C[C@@H](C)C(=O)O)(c1cccc(C(F)(F)F)c1)NCC3 963035600 OCLIQUSKWZZAPZ-FATZIPQQSA-N 444.453 4.762 0 1 IJAF CCCN1[C@H](C)Cc2ccccc2[C@@H]1c1c(I)ccnc1OCC 963228153 KUJCBHCDVOWGRU-AUUYWEPGSA-N 436.337 4.831 0 1 IJAF COc1c(OCCCNCc2ccccc2)cc(O)c2c(=O)cc(-c3ccccc3)oc12 1772631559 FBAHSMFHVKQSMB-UHFFFAOYSA-N 431.488 4.733 0 1 IJAF COc1ccc(F)cc1[C@@H]1C[C@H]1CN(C)CCCSc1nnc(-c2ccccc2)n1C 1857576656 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CC(C)[C@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@H](C)C1)NC(=O)CCc1ccc(F)cc1 40499292 PGTXGSOJJNJARN-ZBKJKTKLSA-N 440.603 4.904 0 1 IJAF CC(C)c1nnc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)o1 45351770 YXKJYQNCMLUTRH-UHFFFAOYSA-N 433.434 4.717 0 1 IJAF Cc1cc(CNC(=O)CCc2ccc(C(C)(C)C)cc2)cc(Cl)c1NS(C)(=O)=O 45358791 VOPYKLQFCLCEAE-UHFFFAOYSA-N 437.005 4.566 0 1 IJAF Cc1nn(C(C)C)c(C)c1[C@@H]1C[C@H]2CN(Cc3cccc(Cl)c3)C(=O)[C@@]23CCCN13 82056097 GCXVHOUMCCBZQU-ZCVJKFOLSA-N 426.992 4.672 0 1 IJAF COc1cc(OC)cc(-c2cc3c(Nc4ccc(N5CCN(C)CC5)cc4)nccc3[nH]2)c1 82082541 CAOUZDANNCQKEZ-UHFFFAOYSA-N 443.551 4.743 0 1 IJAF CCCC[C@@H](CC)CNC(=O)[C@@H]1C[C@H](O)CN1c1nc(-c2cccc(Cl)c2)cs1 82194455 DUVBBINNSMIKQH-BPAFIMBUSA-N 436.021 4.736 0 1 IJAF CN(C)Cc1ccc(COc2cccc(NC(=O)C3CCN(c4ccncc4)CC3)c2)cc1 96285753 CSRIHFUJUTXLPY-UHFFFAOYSA-N 444.579 4.577 0 1 IJAF COc1cccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4C(=O)Nc3cc(F)ccc3F)cc2)c1 100096325 STRGRZAZUDCNPM-BKFWDETESA-N 435.474 4.612 0 1 IJAF 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C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CN(C(=O)OC(C)(C)C)CCC23CC3)N1 587768323 UPSSLNXQVFRQOY-YEJXKQKISA-N 439.369 4.739 0 1 IJAF CN(c1ccc(-c2csc(Cc3cccc(C(F)(F)F)c3)n2)cc1)S(C)(=O)=O 587922852 GWUZNZMCULHKDG-UHFFFAOYSA-N 426.485 4.816 0 1 IJAF Cc1c(F)ccc2c1[C@](C)(c1cccc(NS(=O)(=O)c3ccccc3Cl)c1)NCC2 962092557 NMVTZQOVRPCMCZ-QHCPKHFHSA-N 444.959 4.998 0 1 IJAF Cc1cc2c(cc1F)[C@](c1ccncc1)(c1nnn(-c3ccc(C)c(Cl)c3)c1C)NCC2 962095196 WKQNSLUDKBPSKM-RUZDIDTESA-N 447.945 4.818 0 1 IJAF Fc1cccc2c1CCN([C@@H]1CCSC1)[C@]2(c1ccc(C2OCCO2)s1)C1CC1 962706754 OKQCZOYJFUZKSL-WAIKUNEKSA-N 431.598 4.950 0 1 IJAF COc1ccc([C@@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1OCc1ccccc1F 963018547 DGMQSDCMXOPSME-QYBDOPJKSA-N 432.495 4.556 0 1 IJAF COc1cccc2c3c(cnc12)CCN[C@@H]3c1ccc2c(c1)N(C(=O)OC(C)(C)C)CC2 963028018 BGVZKVBSWJMODH-HSZRJFAPSA-N 431.536 4.776 0 1 IJAF CC(=O)CC(=O)N(C(=O)C[C@@]1(C)NCCc2c(Cl)cc(Cl)cc21)c1ccccc1C 963122295 OBGQJICKNMVGJH-HSZRJFAPSA-N 447.362 4.592 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(CC(=O)Nc1ccc(F)cc1F)C(C)(C)C 963640575 WJJOYZOVWXUADD-LFPIHBKWSA-N 432.511 4.786 0 1 IJAF c1ccc(COc2ccc(Nc3ncnc4cc5c(cc34)OCCOCCO5)cc2)cc1 1857567189 SEFJRLJPVJNVSN-UHFFFAOYSA-N 429.476 4.740 0 1 IJAF CC(=CCCC1=C[C@H](O)OC1=O)CCC=C(C)CCC[C@@H](C)C[C@]1(O)C=C(C)C(=O)O1 2356793117 HBBOOIVUWYWXEF-OPJGWUQDSA-N 432.557 4.629 0 1 IJAF CCOC(=O)C1=CC[C@H](c2cccc3ccccc23)N(S(=O)(=O)c2ccc(C)cc2)C1 34131438 CXUUISGTVWEPDI-XMMPIXPASA-N 435.545 4.773 0 3 IJAF CCOCCn1cc(C2CCN(CCOc3ccc(C(=O)O)cc3)CC2)c2ccccc21 13586272 ONLRIYBCDNTLSC-UHFFFAOYSA-N 436.552 4.634 0 1 IJAF N[C@@H](CC1CCCCC1)[P@](=O)(O)C/C(=C/c1ccc(F)c(Br)c1)C(=O)O 27108943 DRSZIJXRLIGWES-XMCSSRMMSA-N 448.269 4.582 0 1 IJAF COc1cc(OC)c(NC(=O)CC(=O)Oc2c(C(C)C)cccc2C(C)C)c(OC)c1 27769764 MGUNOIJZQGQZPD-UHFFFAOYSA-N 429.513 4.893 0 1 IJAF O=C(Nc1ccc(O)cc1)c1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1 40949795 NTVMMWOPXWEEBI-UHFFFAOYSA-N 431.427 4.766 0 1 IJAF CCC[C@H](Nc1cc(-c2ccc(NC(=O)NCC)c(OC)c2)nc(C)n1)c1cccnc1 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C[C@H](CC(=O)O)c1c(-c2ccc(Br)cc2)[nH]c2ccc(S(C)(=O)=O)cc12 587648896 NVPHJNFFKPQQPO-LLVKDONJSA-N 436.327 4.579 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cccnc3C(=O)O)cc2)N1 587773712 RLFMBCAJWDDBLU-FKIZINRSSA-N 441.300 4.972 0 1 IJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@H](C)NC(=O)OC(C)(C)C 587858535 JDRSVLAUPJPRBM-NSHDSACASA-N 428.316 4.809 0 1 IJAF CC[C@@]1(Cc2nc3cc(Br)cc(C(=O)O)c3[nH]2)CC(=O)c2ccccc2C1 587960635 MXOOHOWTDKMNEB-NRFANRHFSA-N 427.298 4.792 0 1 IJAF COc1ccc([C@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1OCc1ccccc1F 963018546 DGMQSDCMXOPSME-HFJWLAOPSA-N 432.495 4.556 0 1 IJAF Clc1cc(Cl)c2c(c1)[C@H](c1c[nH]c3ncc(I)cc13)NCC2 963114103 WJKHVVCKEKCHRO-OAHLLOKOSA-N 444.103 4.709 0 1 IJAF COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(Cc3ccc(O)c4ncccc34)CC1)C2 1232275750 BJXKNPYYQJEEKX-FQEVSTJZSA-N 446.547 4.615 0 1 IJAF CCCC(CCC)n1c(CC)nc2c1c(=O)n(C)c(=O)n2-c1ccc(Cl)cc1Cl 13582777 KCQUHNXNSVFBQX-UHFFFAOYSA-N 437.371 4.896 0 1 IJAF O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc(Cl)c1 13608782 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Cc1cc2[nH]c([C@@H]3[C@@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@H]43)nc2cc1F 150317985 VUZCEFIOTAPEKC-RJGXRXQPSA-N 442.450 4.724 0 1 IJAF COc1ccc(Cl)c2c1CC[C@H](CN1CCC(OC(C)=O)(c3ccccc3)CC1)C2=O 169319235 NQPGADYCNQOBTK-GOSISDBHSA-N 441.955 4.648 0 1 IJAF COc1cc(C)c(-c2cc(C(N)=O)nc3cc(CCc4cnc(C)nc4)ccc23)c(C)c1 221614636 TYOPHGCCSXAFDA-UHFFFAOYSA-N 426.520 4.510 0 1 IJAF CC(=O)O[C@H]1CC[C@@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)/C=C\c4ccccc4)[C@]12C)C(C)(C)O3 238772573 DQWLBHRONRCNFM-GXMSKUKWSA-N 426.553 4.937 0 1 IJAF O=C(O)c1cc(Br)cc2nc(CCc3nnc(-c4ccc(Cl)cc4)o3)[nH]c12 587075286 AYXBEOLTABHGDW-UHFFFAOYSA-N 447.676 4.512 0 1 IJAF CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4ccc(CCO)cc4[nH]3)c(Cl)cc12 587078319 OAEMIOFMQLOXIW-CYBMUJFWSA-N 426.900 4.950 0 1 IJAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3ccc(SC(F)(F)F)cc3[nH]2)cc1 587228395 KPYHVQJTTLDMDC-UHFFFAOYSA-N 438.431 4.673 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1cc(OC)c(OC(=O)OC(C)(C)C)c(OC)c1)[C@@H](C2)C3=O 587443277 NEOGDXWLXONXHP-YCRPNKLZSA-N 442.464 4.515 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1cn(-c3ncccn3)c3ccc(OC)cc13)CC2=O 587479079 YFPDDKSVLZUXSE-QHCPKHFHSA-N 429.476 4.794 0 1 IJAF COc1ccc(-c2nn3ccnc(O)c3c2[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587521190 AMTZYMSEWFSXJJ-OAQYLSRUSA-N 441.487 4.696 0 1 IJAF CC(C)(C)OC(=O)N[C@@H]1CCCCC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587579781 PWAXBKPVSGXOCY-OHUGHZGNSA-N 439.508 4.950 0 1 IJAF CC(=O)Nc1ccc2nc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)ccc2c1 587581295 VVGQAMRFLVIJQX-DHLKQENFSA-N 426.428 4.602 0 1 IJAF Cc1cncc(Oc2cccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2)n1 587586858 KPEBSDBNAKLIIV-RCZVLFRGSA-N 426.428 4.986 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]c3nccc(Br)c23)N1 587677451 AJKNEDWZIDDTFN-ZKANADHPSA-N 439.126 4.851 0 1 IJAF CCn1cc([C@@]2(c3ccccc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1 587767390 YVILDXWTIBWBCU-JLCFBVMHSA-N 428.349 4.939 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)[C@H]2c1ccncc1 587778617 NLBFYTHARCBTTR-SXCAWEJJSA-N 437.312 4.741 0 1 IJAF COC(=O)c1ccc([C@@]2(c3cc[nH]c3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587791978 NQSKLNKIKXQCCQ-XMHCIUCPSA-N 443.316 4.529 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1nc(O)c2cnn(C(C)(C)C)c2n1 587866779 PITHRQFQEHCYOH-UHFFFAOYSA-N 446.433 4.557 0 1 IJAF Cc1cccc(S(=O)(=O)NCCCN2CC=C(c3c[nH]c4ccc(Cl)cc34)CC2)c1 1772640608 NRCXEKMXTNZWIS-UHFFFAOYSA-N 444.000 4.587 0 1 IJAF Cc1ccc2c(=O)n3c(nc2c1)[C@@H](Cc1ccc(O)cc1)NC(=O)c1cc2ccccc2cc1-3 61921337 KBKGMGIJPABBLH-XMMPIXPASA-N 447.494 4.580 0 3 IJAF CN(C(=O)COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1)c1ccccc1 28124697 ZRZOZCBSSVQEGD-UHFFFAOYSA-N 439.519 4.588 0 1 IJAF O=C(Nc1ccccc1C(F)(F)F)N1CCN(c2nc(-c3ccccc3)ns2)CC1 34837407 PRHJAVVECDASMK-UHFFFAOYSA-N 433.459 4.578 0 1 IJAF Cn1c(=O)cc(SCC(=O)N2CCC(Cc3ccccc3)CC2)c2ccc(Cl)cc21 34857998 BAOIIIRXYNSSCI-UHFFFAOYSA-N 440.996 4.765 0 1 IJAF CCN(CC)C(=O)c1ccc([C@]2(c3cccc(O)c3)CCCN(CC(F)(F)F)C2)cc1 45351205 VWSXPYLFSCGNFJ-QHCPKHFHSA-N 434.502 4.818 0 1 IJAF COC(=O)C[C@@H]1O[C@@H](c2cccc(OC)c2OC)c2cc(Cl)ccc2-n2cccc21 60325185 UJDQRDHJTMCYOV-UNMCSNQZSA-N 427.884 4.872 0 1 IJAF CC(C)[C@@H](Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccccc1 72142780 CNCBRXVUTZRPQU-MRXNPFEDSA-N 440.999 4.572 0 1 IJAF CCCCOCCOC(=O)c1ccc(CNC(=O)c2csc(-c3ccccc3)n2)cc1 82069856 BFTUBIXNZOWIJS-UHFFFAOYSA-N 438.549 4.714 0 1 IJAF COc1ccccc1CCNc1ncc(C(=O)N[C@H]2CCCC[C@H]2C)c(-c2ccco2)n1 82142133 FBBGVKOEIXSZQB-XLIONFOSSA-N 434.540 4.708 0 1 IJAF COc1ccccc1CCNc1ncc(C(=O)N2CCC(C)CC2)c(-c2ccccc2F)n1 82152614 PLYUPAIADLGHPX-UHFFFAOYSA-N 448.542 4.818 0 1 IJAF O=C(c1cnc(NC2CCCC2)nc1-c1ccc(-c2ccccc2)cc1)N1CCOCC1 82153220 FPQUMISAUGLDIH-UHFFFAOYSA-N 428.536 4.638 0 1 IJAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCc1ccc(C(C)(C)C)cc1 82192852 TZEHDKQPDVYRRW-GHGWNCRVSA-N 448.607 4.753 0 1 IJAF COc1cc(CN2C[C@H]3N[C@@H](C2)[C@H]3c2ccc(/C=C/c3ccccc3)cc2)cc(OC)c1 100108178 IDJJNZCYLDKCGS-IHNBWXGYSA-N 426.560 4.814 0 1 IJAF C[C@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 118916813 QMQIQBOGXYYATH-IYDYBLRDSA-N 430.629 4.685 0 1 IJAF Cc1ccccc1[C@@H]1CCc2cc(Oc3ncc(C(=O)N4CC[C@@H](O)C4)s3)ccc2O1 145596348 DXXIQRWEBWJTJX-UTKZUKDTSA-N 436.533 4.517 0 1 IJAF O=C(O)c1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(Br)cc2)c1 299822425 QTWYHVZMLOYEJO-UHFFFAOYSA-N 439.265 4.652 0 1 IJAF COc1cc2nc(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)[nH]c2cc1C 586964179 XMWMMJFKHNNZKW-UHFFFAOYSA-N 441.944 4.665 0 1 IJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)C(I)=CCC3 586988749 PMGBFOPFPASEKO-UHFFFAOYSA-N 425.225 4.874 0 1 IJAF CCOC(=O)c1c(N)sc2c1CCc1c-2nc2ccc(O)c3c2c1-c1ccccc1C3=O 586992952 BXJHXZMTRKWPHK-UHFFFAOYSA-N 442.496 4.738 0 1 IJAF Clc1cccc(COc2ccc(/C=C/c3nc4ccc(-n5cnnn5)cc4[nH]3)cc2)c1 587071795 RNMGXJZOMVFSIA-IZZDOVSWSA-N 428.883 4.941 0 1 IJAF COC(=O)c1ccc2[nH]c(-c3ccc(-c4ccc(C(=O)O)c(F)c4)c(C)c3)nc2c1OC 587144544 KTOQCXHFKSABFU-UHFFFAOYSA-N 434.423 4.838 0 1 IJAF COc1cc2c3c(c1)O[C@]1(CCN(C(=O)OC(C)(C)C)C4(CCCCC4)C1)[C@@H](C2)C3=O 587445711 XSFJFAWUEPFPTF-BVZFJXPGSA-N 427.541 4.915 0 1 IJAF CCN1C(=O)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(C)cc(Br)c21 587499013 QHHATFLITIZVKX-QHCPKHFHSA-N 440.337 4.864 0 1 IJAF Cc1cc(Br)c(O)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587539355 IAZSWPKJUKCIIW-DYESRHJHSA-N 427.250 4.872 0 1 IJAF CC(C)(C)OC(=O)N1CCC2(C1)CC1(C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587596981 SSGJNAOUKYKGOI-PNEAOOGRSA-N 437.492 4.514 0 1 IJAF O=C(COc1ccc2ccccc2c1Br)n1ncc2ccc(Cl)cc2c1=O 587650750 CLJGVFGAQHCYFT-UHFFFAOYSA-N 443.684 4.685 0 1 IJAF O=C(c1cccnc1SCCC(F)=C(F)F)n1ncc2ccc(Cl)cc2c1=O 587652063 VESCOWPDJFRWPX-UHFFFAOYSA-N 425.819 4.693 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(I)c2)N1 587738726 QKXGEYMWSGMAGT-JDNHERCYSA-N 446.101 4.816 0 1 IJAF COc1cccc(-c2ncc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cn2)c1 587770632 AYSUZJTXGXVWGL-FKIZINRSSA-N 428.305 4.677 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(OCCCC(=O)O)c2)N1 587797549 WAPQSCHSXGGNCC-LRTDBIEQSA-N 436.321 4.630 0 1 IJAF COc1ccc2c(c1OC)[C@](CCN(C)C)(c1ccc(Br)cc1)N(C)[C@@H](C)C2 962644589 YYPWDNHVWZMETP-HJPURHCSSA-N 447.417 4.538 0 1 IJAF C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4C[C@]5(CC[C@@]43C)NCCc3c(C(=O)O)cccc35)[C@@H]1CCC2=O 963120289 GFGDQTPIUWYHFQ-FGHAKOQZSA-N 449.591 4.517 0 1 IJAF CCc1nn(Cc2ccc(-c3nc4ccc(F)c(F)c4[nH]3)cc2F)c(CC)c1CC(=O)O 1772619488 UNYDHYLNOGJEJM-UHFFFAOYSA-N 442.441 4.644 0 1 IJAF COc1ccc(NC(=O)[C@@H]2CCN(c3ncccc3Br)[C@@H](C)C2)cc1Cl 1857539756 HZCJWMYCYMDXPI-QWHCGFSZSA-N 438.753 4.750 0 1 IJAF CC(=O)c1c(C)cc2ccc(-c3ccc4c(c3O)[C@H](O)[C@@H](C(C)=O)C(C)=C4)c(O)c2c1O 2356648075 NHTFVOKKQWBTNP-KBMIEXCESA-N 432.472 4.790 0 1 IJAF C[C@H]([C@@H]1CCCCCN1C)[C@]1(O)C[C@H](O)[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356650304 ADJSALUATZOABZ-FJNKYHAXSA-N 445.688 4.523 0 1 IJAF CC1(C)[C@H]2CC(=O)O[C@]3(C)C4=CC(=O)O[C@H](c5ccoc5)[C@@]4(C)CC[C@H]3[C@]2(C)C=C[C@H]1O 2356702641 NCNXULVCMORARX-DMFDPMKYSA-N 440.536 4.505 0 1 IJAF CC(=CCn1c[n+](C)c2ncnc(N)c21)CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 2356858182 SWWWXDNTHIAEDD-WJQBNGMASA-N 440.656 4.558 0 1 IJAF CC(=O)OC1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@@H](OC(C)=O)C[C@]4(C)[C@H]3CC[C@]12C 36383817 AXOFGPFIROPFFR-RIDRLPTGSA-N 432.557 4.559 0 3 IJAF CCc1ccc([C@H]2CN3C(=O)CN(CCC(C)C)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2132161 DXLRHAQUORYXON-SKCUWOTOSA-N 443.591 4.808 0 1 IJAF biogenic CN(C(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@@H]1c1cn(C)c2ccccc12)C1CCCCC1 4192684 VCQNFABVMRCKDA-JWQCQUIFSA-N 429.564 4.880 0 1 IJAF CN(CCCCN1CCNC1=O)Cc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12 13758588 OEVXEDITFCYJDW-UHFFFAOYSA-N 428.939 4.660 0 1 IJAF CCOC(=O)c1c(C)noc1NS(=O)(=O)c1ccccc1-c1ccc(CC(C)C)cc1 13782431 ALXWPYNATJEFMB-UHFFFAOYSA-N 442.537 4.826 0 1 IJAF COC(=O)c1cccc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1 14946258 JAUMZCPURODLNC-UHFFFAOYSA-N 433.493 4.680 0 1 IJAF CCCC[C@H](C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)O)[C@@]2(C)C[C@H]3[C@@H](C)CO[C@]3(O)C[C@H]12 26472479 QPSWVYBJANGZBF-KDRGIWJKSA-N 436.589 4.553 0 1 IJAF COc1c2ccoc2c(CN2CCOCC2)c2oc(-c3ccc(Cl)cc3)cc(=O)c12 28712682 OGABTYBPIMQGNM-UHFFFAOYSA-N 425.868 4.700 0 1 IJAF Nc1ccc(-c2ccsc2)cc1NC(=O)c1ccc(CN2CCC3(CCCN3)CC2)cc1 40403495 VEXQHQFUNPNAIM-UHFFFAOYSA-N 446.620 4.968 0 1 IJAF O=C(O)c1onc(-c2ccc(C[C@@H](C(=O)c3ccccc3)c3ccccc3)cc2)c1C(=O)O 84634208 KVNWEMFBDJAPNQ-HXUWFJFHSA-N 441.439 4.947 0 1 IJAF O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(-c2cccc(C(=O)N3CCCNCC3)c2)o1 84727597 IRPPYJZDFMMBBV-RCCKNPSSSA-N 447.922 4.528 0 1 IJAF O=C(COc1ccc2ccccc2c1)Nn1c(S)nnc1-c1cccc2ccccc12 103216369 OZOUOODPYXUZDJ-UHFFFAOYSA-N 426.501 4.689 0 1 IJAF Cc1ccc(-c2cc(C(=O)N[C@@H](C)c3cnccn3)cc(N3C(=O)Cc4ccccc43)c2)nc1 113543177 ACKCNQSPIBKCRO-SFHVURJKSA-N 449.514 4.559 0 1 IJAF CCNc1ncc(NC(=O)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)cn1 169352880 ZDNVMKRJWOGKCW-UHFFFAOYSA-N 443.429 4.740 0 1 IJAF COc1cc(NC(=O)/C=C\c2cc(F)cc(F)c2F)cc(OCCN2CCCCC2)c1 206903054 ZMRZBGQGRTYTEW-WAYWQWQTSA-N 434.458 4.629 0 1 IJAF CC(C)(C)c1cc(F)c2c(=O)n(Cc3c(F)cc(-c4cc[nH]c(=O)c4)cc3F)ncc2c1 209441501 RHQADMUNQPFMKD-UHFFFAOYSA-N 439.437 4.515 0 1 IJAF COc1ccc(-c2nc(CS(=O)(=O)c3cccc(Cl)c3)nc3ccsc23)cc1 299827416 GNAUDOJAHXAEFU-UHFFFAOYSA-N 430.938 4.994 0 1 IJAF Cc1c2c(cc[n+]1CCC(C)C)c1ccc(OCCC(C)C)cc1n2CCc1nnn[nH]1 299844671 PTFFESMUYKXRNB-UHFFFAOYSA-N 435.596 4.617 0 1 IJAF Oc1cccc([C@H](O)c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)c1 586890386 IYXCUBHSMKHRSK-FQEVSTJZSA-N 425.282 4.692 0 1 IJAF Brc1ccnc2[nH]c(CSc3nnc(C4CC4)n3Cc3ccccc3)nc12 586965395 KGOAWNUHHAYTLJ-UHFFFAOYSA-N 441.358 4.530 0 1 IJAF CCOc1cc(/C=C/c2nc3ccc(C(=O)N(C)C)cc3[nH]2)cc(Br)c1OC 586978049 KPUQXODFKACJEB-RMKNXTFCSA-N 444.329 4.605 0 1 IJAF CC(C)(C)OC(=O)Nc1nc(Cc2nc3ccc(F)c(Br)c3[nH]2)cs1 587019864 YIXOQTRPOUFEIG-UHFFFAOYSA-N 427.299 4.859 0 1 IJAF C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587347984 WACRZIVWLIIVAR-RFHMVHFQSA-N 441.499 4.906 0 1 IJAF COC(=O)c1cccc(OCCOc2ccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2)c1 587398583 FKZGFELVHLTRER-XMMPIXPASA-N 447.487 4.528 0 1 IJAF COc1cccc(COc2c(OC)cccc2[C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587443255 MURHIHXRGQHBKN-CJFMBICVSA-N 432.472 4.780 0 1 IJAF COc1ccc(Br)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587538161 CNTCQPHPKMUDGU-RXVVDRJESA-N 427.250 4.866 0 1 IJAF COc1cc(Br)cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1O 587539084 HOCPWGZQYVXJGT-LAUBAEHRSA-N 443.249 4.572 0 1 IJAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(Cl)c1OC(C)=O 587540518 AXLMDGQXPDKTOI-KNQAVFIVSA-N 440.835 4.682 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc2[nH]nc(Br)c2c1 587543745 JAJPWLVXROKQPS-PXNSSMCTSA-N 437.249 4.734 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(F)ccc(C2OCCO2)c1Cl 587558298 WINVUIUCHADMFV-AVRDEDQJSA-N 442.826 4.933 0 1 IJAF CC(C)(C)OC(=O)N[C@H]1CC[C@H]([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587577199 JNFDRFAPRVWWGB-YPXIBEPNSA-N 439.508 4.806 0 1 IJAF C[C@@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587581537 HWFWZYHXNBIDDP-YIEPVFBUSA-N 425.481 4.512 0 1 IJAF Cc1ccc([C@@]2(c3c[nH]c(C(=O)O)c3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587586125 BJPUDDFPWRKPSU-NVQXNPDNSA-N 441.439 4.632 0 1 IJAF COc1ccc(OC)c(-c2n[nH]cc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587592327 GQIIRSRXLIIPGN-PXDATVDWSA-N 444.443 4.502 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccn3c(Br)cnc23)N1 587677414 ACEJZGUWYFGLJO-JDNHERCYSA-N 439.126 4.622 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cn(Cc3ccc(Cl)cc3)nn2)N1 587699078 PLCWJUBBWPXQNA-FKIZINRSSA-N 449.755 4.679 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ncccc2NC(=O)OC(C)(C)C)N1 587742168 JTAPLMSJMBLWEC-APPDUMDISA-N 436.325 4.954 0 1 IJAF COC(=O)c1cc([C@]2(c3ccccc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c[nH]1 587794203 UAIWINPIVHNNRY-XMHCIUCPSA-N 443.316 4.529 0 1 IJAF C[C@@]1(C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963189727 NEQCZDDZUMQFSQ-CBTDOSFTSA-N 443.893 4.504 0 1 IJAF CCCc1ccc([C@]2(CCC3OCCCO3)N[C@H](C)Cc3c(OC)ccc(OC)c32)cc1 963632819 HEGKFQWZSOSBAO-WINIVTDRSA-N 439.596 4.977 0 1 IJAF C[C@@H](CO)CC[C@]1(O)O[C@@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@H]1C 2356454945 BLAWZIKKZHLPBD-DWIBVDALSA-N 434.661 4.748 0 1 IJAF COc1cc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c(C(F)(F)F)n1 601834 VTXIMXSYKSVSGP-UHFFFAOYSA-N 425.403 4.986 0 1 IJAF CCCCCCC1=NO[C@H](c2ccc(OCC)cc2)[C@@H]1C(=O)NCCCN1CCCC1 4211965 NEALBJXDHCQYPJ-DNQXCXABSA-N 429.605 4.701 0 1 IJAF C[C@H]1CCC[C@@H](C)N1CCCCCN1C(=O)[C@@H](c2ccc(C(=N)N)cc2)Oc2ccccc21 13834498 YPXOVUQIYGTCJX-OHUGHZGNSA-N 448.611 4.871 0 1 IJAF CCCCOc1c(OC)cc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1OC 13863594 PYSVETIKDWQIHE-UHFFFAOYSA-N 432.605 4.801 0 1 IJAF CCN(CC)c1ccc(NC(=O)[C@@]2(NC(=O)CCC(C)C)CCc3ccccc3C2)cc1 28351166 PGASROOBWFBOMO-HHHXNRCGSA-N 435.612 4.951 0 1 IJAF C[C@@H](c1ccc(Cl)cc1)c1c2n(c3cc(F)cc(S(C)(=O)=O)c13)CC[C@@H]2CC(=O)O 29052947 UVIUTKCWXFOQKN-GXTWGEPZSA-N 449.931 4.951 0 1 IJAF Cc1ccc(C(=O)N(C)Cc2ccco2)c(C2CCN(C(=O)/C=C/c3cccs3)CC2)n1 33638733 JGECJRRSGXLOLJ-CSKARUKUSA-N 449.576 4.736 0 1 IJAF O=C1C(=O)N(CCOc2ccc(Oc3ccccc3)cc2)c2ccc(OC(F)(F)F)cc21 96907193 PVSPFSCSQUZEEP-UHFFFAOYSA-N 443.377 4.986 0 1 IJAF O=C(SCc1ccco1)c1cc2cc(Br)c(Br)cc2oc1=O 169325589 MCNKDIWLLBXTCD-UHFFFAOYSA-N 444.100 4.985 0 1 IJAF CC(C)Oc1cc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)c4ccco4)cc3)C2)ccn1 169709424 WIXYFPPQWHZJIT-PGRDOPGGSA-N 435.524 4.611 0 1 IJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nc1-c1cc(C)ccc1F 203333879 GBSIEOJKTGGBKO-IBGZPJMESA-N 442.874 4.804 0 1 IJAF CCc1ccc([C@@H]2C[C@H](C(=O)Nc3ccccc3)CN(C(=O)c3scnc3C)C2)cc1 204893732 FOOYAKJFNSHGKI-RTWAWAEBSA-N 433.577 4.899 0 1 IJAF CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)c3cnc4ccccc4c3)c2)CC1 210630569 ZGLBGGHRTQHBFR-UHFFFAOYSA-N 444.579 4.614 0 1 IJAF CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(-c3nnn[nH]3)c2)cc1 299820462 HCQJFMNGGKWADJ-UHFFFAOYSA-N 440.507 4.669 0 1 IJAF CC1=CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN[C@@H]4COC(C)(C)O[C@H]4c4ccccc4)[C@H]3C=C12 504682459 GUHALLWLYNNCQT-FFBVJCIUSA-N 437.580 4.703 0 1 IJAF biogenic COc1cc(Cl)cc(C=O)c1OCc1nc2cc(Br)c(F)c(F)c2[nH]1 587065317 NVDPIPMXMCSZMF-UHFFFAOYSA-N 431.620 4.657 0 1 IJAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2cc(F)c(F)cc2[nH]1 587222455 YJCFYIOZCVSLRI-QGZVFWFLSA-N 445.466 4.931 0 1 IJAF C[C@@]1(CC(=O)Nc2ccc(Cl)cn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337245 ZXGBZEIFBAMFGJ-GGAORHGYSA-N 440.858 4.726 0 1 IJAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCC(F)F 587553014 CZBDFBVWKNFJIO-OFNKIYASSA-N 428.387 4.748 0 1 IJAF C[C@H]1CN(c2ccc(F)cc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C[C@@H](C)O1 587574158 ZEVGXYLECGRWSQ-IOEHVPAISA-N 449.478 4.848 0 1 IJAF COCCOCCCc1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587597190 QAUWESRRXDLHBP-BVAGGSTKSA-N 434.488 4.691 0 1 IJAF Cc1cc(=O)oc2cc(OC[C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)ccc12 587613968 ZROZCPIEHKGANF-ZEQKJWHPSA-N 444.439 4.606 0 1 IJAF CS(=O)(=O)c1ccc2[nH]c(-c3ccccc3O)c(C(=O)c3ccc(Cl)cc3)c2c1 587649578 QJJIVLQQBPXSAI-UHFFFAOYSA-N 425.893 4.828 0 1 IJAF CCOC(=O)C[C@@]1(c2ccc(F)c(F)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587724916 MLAUZJRFNMCXJH-YBTHPKLGSA-N 442.275 4.597 0 1 IJAF COc1ccc([C@@]2(CCn3ccnc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587759186 ZIQURVPEPHRMGK-OYHNWAKOSA-N 444.348 4.661 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC3(CN(C(=O)OC(C)(C)C)C3)C2)N1 587777048 YVEFRXQTJUPGPV-ASSNKEHSSA-N 439.369 4.739 0 1 IJAF CCOC(=O)[C@H](Cc1ccccc1)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587794785 GOGILWKOMRRZGV-VELBRHGASA-N 434.349 4.760 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C2=C(c3ccccc3)N3CCN=C3S2)N1 587854358 DNHCOOGCHAYUCB-XIKOKIGWSA-N 444.373 4.951 0 1 IJAF COc1cc2c(cc1OC)[C@@](C)(c1ccc(F)c(F)c1Br)N(C)[C@@H](C)C2 962618144 CYGMPFNCVDBKAK-PRWKNARSSA-N 426.301 4.884 0 1 IJAF COc1ccc([C@]2(c3cccc(OC)c3)c3cc(OC)c(OC)cc3C[C@H](C)N2C)cc1 962627278 LEVHBWRCPDYEIP-MYUZEXMDSA-N 433.548 4.889 0 1 IJAF CCCCNc1nc(C)c([C@@]2(C)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)s1 962695968 DWRXRJBJQIMKBR-BEFAXECRSA-N 445.482 4.684 0 1 IJAF COc1ccccc1[C@@]1(c2cccc(Br)c2)NCCc2nc3ccccn3c21 962983080 AIMYHRVGSPIJNJ-HSZRJFAPSA-N 434.337 4.543 0 1 IJAF CNc1ccccc1[C@@H]1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn21 1772580201 LCPRVNCUEZLCII-QFIPXVFZSA-N 439.519 4.888 0 1 IJAF CC=C(C)C(=O)O[C@@H]1CC[C@]2(OC(=O)C(C)=CC)C(=O)c3occ(C)c3C[C@@]2(C)[C@@H]1C 2356552493 RHRAPTVNWUYPNU-YHPCMVROSA-N 428.525 4.889 0 1 IJAF CCCCCNC(=O)[C@@H](c1ccc(OC)cc1)n1c(=O)c(-c2ccco2)nc2ccccc21 95569682 BPYAUTJOWXOIBG-XMMPIXPASA-N 445.519 4.561 0 3 IJAF O=C1C[C@H]2c3cc(-c4cc5ccccc5o4)ccc3CCN2C(=O)CN1Cc1ccccc1 199736618 ODXAAJYUOKCHHE-DEOSSOPVSA-N 436.511 4.958 0 3 IJAF COc1ccc(C(=O)N[C@H]2CC[C@@]34CCCN3C(=O)CCC[C@H]4[C@H]2Cc2ccccc2)cc1 206039633 MTYUGCUYURTJQR-MEWSVHOLSA-N 446.591 4.608 0 3 IJAF CCCNc1ccc2c(n1)[C@@H](c1ccc(OC)cc1)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2 3979518 YGGFLIPTDYLEIC-KMDXXIMOSA-N 446.503 4.619 0 1 IJAF CN1Cc2ccc(NS(C)(=O)=O)cc2[C@H](c2ccccc2)N=C1CCc1ccccc1 6013434 NLCTZOGQDAXJMI-VWLOTQADSA-N 433.577 4.624 0 1 IJAF O=C(O)Cn1ccc2c(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)cccc21 13681492 OSODZFHPHPHFGP-UHFFFAOYSA-N 447.462 4.944 0 1 IJAF O=C(O)COc1cccc2c1CC[C@H](COC(=O)N(c1ccccc1)c1ccccc1)[C@@H]2O 28524870 FKZZVYKWUODUGT-CJAUYULYSA-N 447.487 4.721 0 1 IJAF O=S(=O)(NC[C@@H]1CCC[C@H]1[C@@H](O)CCc1ccccc1)c1cc(Cl)cc(Cl)c1 28571572 UJXFAXMESIFTQX-DQLDELGASA-N 442.408 4.682 0 1 IJAF CSc1ccccc1N1CCN(CCCCCC(=O)N2CCc3ccccc3C2)CC1 40952570 XAAGODSBJUUWCQ-UHFFFAOYSA-N 437.653 4.676 0 1 IJAF CC(=O)OCc1cc(COc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)on1 45337860 WLKFZKHNIORTKH-UHFFFAOYSA-N 434.292 4.903 0 1 IJAF CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccc(F)cn1)c1ccc(OCC2CCC2)cc1 72316694 UUTHQGVJQSMJDC-QKBJRNKPSA-N 439.575 4.910 0 1 IJAF CN1CCC[C@H]1CCn1c(CC(C)(C)C)nc2c(NCCCc3ccccc3)ncnc21 82180091 BBJHYZYWLNQBAM-NRFANRHFSA-N 434.632 4.944 0 1 IJAF CCCCCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@@H]1C5 100880105 IWSGNBBJILPDPI-HQVUIPKPSA-N 444.575 4.743 0 1 IJAF C[C@@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@H]1[C@H]2C 118936975 BQNMOLSYHYSCMS-ULOZSKKRSA-N 432.645 4.765 0 1 IJAF endogenous,in-man [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(-n4cccn4)cc3)o2)[C@H](C)O)c(C)c1Cl 146605213 WFEPKKVIZOHUEM-VBKZILBWSA-N 434.887 4.969 0 1 IJAF CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cccc(CCC)c2)c1 169707404 NVXBANHYXQWYQR-NRFANRHFSA-N 430.552 4.519 0 1 IJAF Cc1cccc(C(=O)Nc2cccc(CN3CCC(C(=O)NC4CCCCC4)CC3)c2)c1 210652671 IGGJXAINTBHHOU-UHFFFAOYSA-N 433.596 4.908 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 255260307 PZNPHSFXILSZTM-FNFLJZQWSA-N 432.645 4.765 0 1 IJAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(C(F)(F)F)c2[nH]1 586937723 NAVRKSJLSABNAM-HNNXBMFYSA-N 431.867 4.911 0 1 IJAF Brc1ccc([C@H](c2nc3cc(Br)cnc3[nH]2)N2CCCC2)cc1 586985533 NVKQKVDTIRNEJJ-OAHLLOKOSA-N 436.151 4.668 0 1 IJAF 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CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2ncccc2CN)cc1 474608472 MFIUTQSPBKARBO-UHFFFAOYSA-N 429.973 4.959 0 1 IJAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Br)cc2[nH]1 586939297 SYEBEGLXPAWHMA-MRXNPFEDSA-N 442.766 4.654 0 1 IJAF Cn1cc(-c2ncc(-c3nc4cc(Br)c(Br)cc4[nH]3)s2)cn1 587020730 APSXBLISQJBNHB-UHFFFAOYSA-N 439.136 4.612 0 1 IJAF FC(F)(F)c1ncc2nc(-c3cccc(Nc4nc(-c5ccccn5)cs4)c3)nc-2[nH]1 587021392 MDJWJDFOWVFLSY-UHFFFAOYSA-N 439.426 5.252 0 1 IJAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3ccc(Br)cc3[nH]2)cc1 587044296 ZCTKWMWAABMYLH-KRWDZBQOSA-N 432.343 4.612 0 1 IJAF N[C@@H](Cc1nc2cc(Br)c(Br)cc2[nH]1)c1ccccc1Cl 587055388 BGEHNCVWFQRYMA-LBPRGKRZSA-N 429.543 4.984 0 1 IJAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(F)c(F)c2[nH]1 587140650 HOZXQCSFAVZGCI-OAHLLOKOSA-N 431.867 4.699 0 1 IJAF C[C@@]1(c2sc(N)nc2C(F)(F)F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334790 YZISEUHFCYFEGY-AUUYWEPGSA-N 438.402 4.863 0 1 IJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(CNC(=O)OC(C)(C)C)nc1C)CC2=O 587471578 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431.305 4.870 0 1 IJAF Cc1nn2c3ccccc3n(C)c2c1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587798377 VGFZZCYUWYFDEP-IPQOISQHSA-N 441.348 4.834 0 1 IJAF COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(-c3ccc(OC4CCC4)cc3)nc2c1 587951527 NLIMDTPDVFPKED-UHFFFAOYSA-N 449.532 4.971 0 1 IJAF CC(C)c1nn(C)c2c1[C@](c1cccc(Cl)c1)(c1ccccc1CN1CCC1)NCC2 962918367 IJSPNRPGXUXSJN-SANMLTNESA-N 435.015 4.840 0 1 IJAF COc1ccc(CC[C@@]2(c3cccc(F)c3)NCCc3ccc(C(=O)N(C)C)cc32)cc1 962926976 CNZRNRZHQFJGPX-MHZLTWQESA-N 432.539 4.558 0 1 IJAF CCCCN1C(=O)[C@]2(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c2ccccc21 962948480 AHIBSLNBBLXUAT-XMMPIXPASA-N 444.497 4.747 0 1 IJAF COc1ccc([C@]2(c3ccc(OC(C)=O)cc3)NCCc3c2sc(C)c3C)c(OC)c1 963005423 FBDUFAFKBMPGDK-VWLOTQADSA-N 437.561 4.745 0 1 IJAF COc1cc(OC)cc([C@]2(CCC3OCCCO3)c3c(F)cccc3C[C@H]3CCCN32)c1 963098531 GNGROMQRGCCHFN-FQRUVTKNSA-N 441.543 4.650 0 1 IJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1c(Cl)ncc2ccccc12 963149798 QWTSWEVVWZSAHG-HOCLYGCPSA-N 445.928 4.681 0 1 IJAF 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CC1=Nc2ccnn2[C@H](c2ccc(Cl)c(Cl)c2)[C@@H]1c1ncnn1CC(F)(F)F 95589517 ICSKYVLYJWLXOK-HUUCEWRRSA-N 429.233 4.823 0 1 IJAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCc4ccncc4)cc3)oc2c1 139774924 MZSBGHOVXTVOCZ-KRWDZBQOSA-N 426.476 4.719 0 1 IJAF CCC(CC)(c1ccc(OCC(=O)NO)cc1)c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1 148384630 YYRILWRYXVXXQH-HSZRJFAPSA-N 443.584 4.771 0 1 IJAF CC1(C)OC(=O)C=C[C@@]2(C)[C@@H]1CC(=O)O[C@]1(C)[C@H]2CC[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321 238731068 GYHNSFKACSFOPS-BHSOSWQWSA-N 440.536 4.541 0 1 IJAF CC[C@H](C)C(=O)C(=O)N1CCCC[C@@H]1C(=O)O[C@H](CCc1ccccc1)c1ccccc1 254011702 IAJGGCXCYVPYCQ-TUACAJSNSA-N 435.564 4.900 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4C[C@@H](O)[C@]23C)O[C@]12CC[C@@H](C)CO2 255281975 XWCNCRAHMRTGCU-KLMJAAQNSA-N 430.629 4.685 0 1 IJAF CC(=O)N(CCCN1CCN(Cc2ccc(F)cc2)C[C@H]1C)c1ccc(C)c(Cl)c1 299855788 GEXMXJGDZSRNBT-LJQANCHMSA-N 431.983 4.737 0 1 IJAF 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0 1 IJAF CN(CCC[C@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)N=O 587338366 PSACOTJXQLTWJJ-LADGPHEKSA-N 435.455 4.574 0 1 IJAF CCOC(=O)[C@H](C)[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587349539 PZUGLPWXAXSYCJ-XEVPPGCJSA-N 434.463 4.985 0 1 IJAF COC(=O)[C@]1(C)CCc2ccccc2[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587354806 VXTXAJQNJKQTDO-NPAAKHOSSA-N 446.474 4.911 0 1 IJAF O=C(O)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(Br)c1 587538008 CLKXHXKCQSIQOZ-PXNSSMCTSA-N 441.233 4.556 0 1 IJAF Cc1ccc(-c2noc(C[C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)n2)cc1 587585893 IDKBMDDNSKPPNO-PXDATVDWSA-N 428.444 4.714 0 1 IJAF COC(=O)C[C@@]1(c2c(C)cc(C)cc2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587591089 FSVNVLXOPIFCGY-BVAGGSTKSA-N 432.472 4.738 0 1 IJAF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1Br 587677706 LIMIQEKFLVCVGU-XLFHBGCDSA-N 429.127 4.983 0 1 IJAF COc1cccc(N)c1[C@]1(C(F)(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587706806 RHJHJPKQNKINEX-VVVCHXIZSA-N 433.243 4.519 0 1 IJAF 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CCCN1[C@H](C)Cc2ccccc2[C@]12C[C@@H]1CC3(C[C@H]1[C@@H]2C(=O)OC)OCC(C)(C)CO3 963243902 UFIXZGUTWPGGDJ-DJBYPPAWSA-N 441.612 4.527 0 1 IJAF Cc1cc(=O)oc2cc(NC(=O)CCc3ccc(NC(=O)Cc4ccccc4)cc3)ccc12 1772624547 WJXFQKRRBXGCPC-UHFFFAOYSA-N 440.499 4.854 0 1 IJAF Cc1c(CCN2CCOCC2)c2cc(F)ccc2n1C(=O)c1cccc(Cl)c1Cl 1857549688 XYYXXDFQFQAYOJ-UHFFFAOYSA-N 435.326 4.959 0 1 IJAF COc1cc(OC)c(OC)cc1/C=C/COC(=O)/C=C/c1cccc(Br)c1 1857570838 MCWUIMKVYMXUBK-GLVZAGOZSA-N 433.298 4.745 0 1 IJAF COc1ccc(CCN2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 1857645770 LSTRXUWGNOMUBF-UHFFFAOYSA-N 444.554 4.597 0 1 IJAF CC(C)(C)OC(=O)NCCN(CCc1c[nH]c2ccccc12)C(=O)/C=C/c1ccccc1 1857768361 NQCPNTHPYUKYGM-BUHFOSPRSA-N 433.552 4.777 0 1 IJAF CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@@H](C(=O)O)C(C)C 2356374997 LZUTZMLQVVETPU-OOICKAIWSA-N 437.621 4.645 0 1 IJAF CO[C@@]12C[C@@H](C)CN[C@@H]1[C@@H](C)[C@@H]1[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](N)CC[C@]5(C)[C@H]4CC[C@]13C)O2 2356661495 CZUMLLIFTGQZSZ-NMPOWLEGSA-N 444.704 4.958 0 1 IJAF COc1c([C@H](O)CC(C)C)ccc(Oc2c(O)cc(C)cc2C(OC)OC)c1C(=O)O 2356719274 TWNKZTNRAGDRSW-MRXNPFEDSA-N 434.485 4.571 0 1 IJAF COc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(F)c(F)c3)n2)cc1 13582687 LKJHBVBZNPEUNP-UHFFFAOYSA-N 430.418 4.884 0 1 IJAF O=C(Nc1nccs1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1 13613340 ZKBWZHHPBACPCQ-IRFCIJBXSA-N 430.593 4.917 0 1 IJAF CCN(CC)CC[C@H](c1ccc(OC)cc1)c1c(OC)cc(OC)c2c(C)cc(=O)oc12 13830905 NKXJKTCWCFCMOZ-HXUWFJFHSA-N 439.552 4.991 0 1 IJAF Cc1cc(O)c(C)c(O)c1C(=O)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1 14946257 BZVRVXDHDUXYOD-UHFFFAOYSA-N 442.515 4.622 0 1 IJAF CCC(=O)Nc1cc(C)c(C(=O)N2CCC(N(C)CCc3ccccc3)CC2)c(Cl)c1 26829662 INJNRDQOCDIKPB-UHFFFAOYSA-N 442.003 4.776 0 1 IJAF COc1ccncc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1 40414349 CVRUIJHJCDBILQ-UHFFFAOYSA-N 430.308 4.566 0 1 IJAF CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OC(C)(C)C(=O)O)c(C)c1 71341059 PUFLNZXJKBHKDC-UHFFFAOYSA-N 430.444 4.716 0 1 IJAF 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COc1ccc(-c2nc(CN3CCC[C@H](C(=O)N[C@H]4CCCC[C@H]4C)C3)c(C)o2)cc1 252002638 NFDMRELHQZSKRA-AGHHOFFYSA-N 425.573 4.566 0 1 IJAF O[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCCC4)c3n2)CC1 254131999 INUQHONAOUHTRF-KOMQPUFPSA-N 428.487 4.679 0 1 IJAF CC(C)(C)c1ccc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c2n1 586954616 LKVOWUQGTVNFBA-UHFFFAOYSA-N 448.592 4.977 0 1 IJAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2c(C)ccc(C)c2[nH]1 586956881 YIOUIMPAJLXEDX-UHFFFAOYSA-N 433.533 4.607 0 1 IJAF Brc1ccc(-c2ccc(/C=C/c3nc4ccc(-n5cnnn5)cc4[nH]3)o2)cc1 586998773 QVPUPZPRWGTDDJ-JXMROGBWSA-N 433.269 4.732 0 1 IJAF Cc1c(Br)cc2nc([C@@H](C)NC(=O)c3cc4c(C)nn(C)c4s3)[nH]c2c1C 587038334 RBTLNIAXNRMMFC-LLVKDONJSA-N 446.374 4.690 0 1 IJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H]3C[C@H]3c3cccc(F)c3)[nH]c2c1 587162612 JTAJNRPEUOAZTA-ZWKOTPCHSA-N 437.496 4.783 0 1 IJAF Cc1cc2[nH]c([C@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)nc2c(C)n1 587218165 HQATZRGDHATEQU-SFHVURJKSA-N 438.528 4.664 0 1 IJAF O=C1c2ccc(O)cc2O[C@](c2ccc(F)cc2)(c2cnccn2)[C@@H]1c1ccc(F)cc1 587335700 ONBPUVPAYDSHOL-ILBGXUMGSA-N 430.410 4.763 0 1 IJAF COc1cc2c3c(c1)O[C@@]1(C(=O)c4ccc(Br)cc4-c4ccccc41)[C@@H](C2)C3=O 587419918 UZWZVWZVVVMKDJ-YADARESESA-N 447.284 4.964 0 1 IJAF C[C@]1(C23C[C@H]4C[C@@H](CC(C(=O)O)(C4)C2)C3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610117 PUCOPFQQQJPYKY-RVCRUYHOSA-N 434.488 4.784 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](C(=O)c2ccccc2Br)N1 587679646 RHWRMTANICMEQP-ABKXIKBNSA-N 427.111 4.809 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(C(=O)c3ccc(F)cc3)cn2C)N1 587729720 DBYGHPXCIBYECE-GTJPDFRWSA-N 445.307 4.920 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(I)cc2)N1 587737712 GRFAXFGFBVMSGX-ABKXIKBNSA-N 446.101 4.816 0 1 IJAF COc1ccc(-c2cccc(-c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)c2)cc1O 587786695 PBOMOMDFSZWVNI-UHFFFAOYSA-N 439.475 4.670 0 1 IJAF COc1cccc([C@@H]2CC(=O)C[C@]3(C2)N[C@@H](C)Cc2cc(Br)c(F)cc23)c1 587806289 HJOCFVUZGJRZOB-IATAILRESA-N 432.333 4.863 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)O)(CCC(=O)c2ccccc2)N1 587827599 LCWFGSXXODQLHW-PEBXRYMYSA-N 448.332 4.846 0 1 IJAF CC(C)(C)[C@]1(C[C@@](O)(c2ccccc2)C(F)(F)F)c2ccsc2CCN1C(N)=O 962707982 JCRGYISKFBLPIR-VQTJNVASSA-N 426.504 4.767 0 1 IJAF Cc1ccc(-n2nc(C)c([C@@H]3N[C@H](C(=O)O)Cc4c3cnc3ccccc43)c2Cl)c(C)c1 963219007 CIFWUPPGFFFUQT-NZQKXSOJSA-N 446.938 4.687 0 1 IJAF O=C(OP(=O)(O)OC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1 1857548411 NDRBVBPMFGZQEP-UHFFFAOYSA-N 442.204 4.838 0 1 IJAF CCCCS[C@@H]1C[C@@H](c2ccc(C)cc2)N(S(=O)(=O)c2ccccc2)C[C@H]1C(=O)O 1857562804 HPIXNHPWRAAURK-BHIFYINESA-N 447.622 4.733 0 1 IJAF O=C(CCN1CCN(Cc2ccc(Cl)cc2)CC1)Nc1nc(-c2ccccc2)cs1 1857608122 XWXMWKWEQRMCCL-UHFFFAOYSA-N 441.000 4.610 0 1 IJAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)O[C@@]12CC[C@@H](C)CO2 2356611198 OSMUXUOZBJAURW-JPZJATOJSA-N 430.629 4.973 0 1 IJAF CN[C@@H]1CCC2=CC3=CC[C@]4(C)[C@H]([C@H](C)N(C)C(C)=O)[C@H](O)C[C@]4(C)[C@H]3CC[C@H]2C1(C)C 2356833529 KHGMPIKCFBZSOQ-BHHVCOBCSA-N 442.688 4.937 0 1 IJAF O=C(COc1ccccc1Cl)N1N=C(c2ccc(Cl)cc2)C[C@@]1(O)c1ccccc1 5807970 ALRVIBJQTOPFIZ-HSZRJFAPSA-N 441.314 4.854 0 1 IJAF O=C(COc1cc(Cl)cc(Cl)c1)N(Cc1cccc(Cl)c1)C1CCNCC1 13437330 YARGTUMTNIPBSX-UHFFFAOYSA-N 427.759 4.806 0 1 IJAF COc1ccc(C(=O)Nc2ccc(-c3ccc(CO)cc3C)cc2)cc1CCCN(C)C 13737808 VNMPDHQLXRNAMA-UHFFFAOYSA-N 432.564 4.909 0 1 IJAF C=C[C@]1(C)CCC2=C([C@H]1OC(C)=O)[C@H](OC(C)=O)C[C@H]1[C@]2(C)CCC[C@@]1(C)C(=O)OC 15060783 PTPSBTFGOXVADZ-NWEQUVQTSA-N 432.557 4.522 0 1 IJAF biogenic COc1cc2c(cc1OC)[C@](C)(CCCN1CCN(c3ccccc3Cl)CC1)OCC2 27882201 MJPQXRXROMIPNW-VWLOTQADSA-N 445.003 4.748 0 1 IJAF Cc1ccc(CNc2cc(C(F)(F)F)nc(-c3ccc(S(C)(=O)=O)cc3)n2)s1 29131888 SMTBZOBLEASWDA-UHFFFAOYSA-N 427.473 4.548 0 1 IJAF COc1cc(C)ccc1S(=O)(=O)N1CCCCC(c2ccc(C(F)(F)F)cc2)=N1 45186962 DYSOBMMBHXSQBN-UHFFFAOYSA-N 426.460 4.601 0 1 IJAF CCCCCc1nc(-c2cnc(N3CCN(C(C)=O)CC3)nc2-c2cccc(C)c2)oc1C 82173261 RXIKODDBMPAZBU-UHFFFAOYSA-N 447.583 4.817 0 1 IJAF Cc1nn(-c2ccccc2)c2c1[C@@H]1c3c(ccc4c(C)cc(=O)oc34)OC[C@@H]1C(C)(C)O2 95592489 DNSQJMKUNCUVMD-PGRDOPGGSA-N 428.488 4.907 0 1 IJAF CC[C@@H](CN1C(=N)NC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C1=O)c1ccccc1 103243702 SSJGCGPXKAVJCI-IBGZPJMESA-N 443.547 4.508 0 1 IJAF COCCCNC(=O)c1cnc(N[C@@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)nc1-c1cccc(C)c1 105173168 VSIMZRSKSZXNAD-XODARUQUSA-N 436.600 4.701 0 1 IJAF CCc1ccc([C@@H]2C[C@H](NC(=O)N(C)c3ccccc3)CN(C(=O)C3CCCC3)C2)cc1 114342846 DBERYODNBGZKAA-RPWUZVMVSA-N 433.596 4.970 0 1 IJAF O=C(c1ccc(Oc2ncccc2[C@@H]2CCOC2)cc1)c1nc2ccccc2n1CCF 169110419 GVCQSDBNNKOOQA-GOSISDBHSA-N 431.467 4.928 0 1 IJAF CC(C)(C)c1n[nH]c2c1[C@@H](c1cccc[n+]1[O-])N(c1ccc(-c3ccsc3)cc1)C2=O 169696827 YWAJAOSMBKUQGW-OAQYLSRUSA-N 430.533 4.819 0 1 IJAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cccc(C(C)(C)C)c4[nH]3)cccc12 586941287 JGMWATQCYSKWEI-UHFFFAOYSA-N 436.581 4.558 0 1 IJAF CC(C)(C)OC(=O)N1C[C@@H]2Cc3nc4ccc(O)c5c4c(c3[C@@H]2C1)-c1ccccc1C5=O 586988617 SLWSFZLWJSBRPD-XJKSGUPXSA-N 428.488 4.658 0 1 IJAF O=C(Cc1ccsc1)N1[C@H](c2nc3c(Br)ccnc3[nH]2)C[C@@H]2CCCC[C@@H]21 587024929 CREYPLWIABHRDF-BPUTZDHNSA-N 445.386 4.857 0 1 IJAF Cc1ccc2c3c(c(CC(=O)O)c(-c4ccc5c(c4)OCCO5)nc13)-c1ccccc1C2=O 587101226 DNLMGGOYNXWWLP-UHFFFAOYSA-N 437.451 4.820 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3ccc(C(F)(F)F)cc32)[C@@H]1c1ccc(F)cc1 587334778 YUKAZZUSJKYCPM-DENIHFKCSA-N 443.352 4.757 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cc(Br)ccc1N)(c1ccccc1F)O2 587386741 WTPWJQVIXLBAMU-JOCHJYFZSA-N 441.300 4.970 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](CC(=O)OC)(c1ccccc1Br)CC2=O 587456121 KZDWNYWBGYXJEK-NRFANRHFSA-N 433.298 4.531 0 1 IJAF COc1ccc(C2(c3ccc(OC)cc3O)CC(=O)c3ccc4c(c3O2)CCCC4)c(O)c1 587527195 VSNURHBOLDRVBH-UHFFFAOYSA-N 446.499 4.903 0 1 IJAF Cc1cc(O)c2c(c1)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1cccc(O)c1C2=O 587532667 MURNHUJJIDLZBD-MHZLTWQESA-N 426.468 4.738 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1n[nH]c2cc(Br)ccc12 587543208 ICNFEUMDNUFYQL-UTKZUKDTSA-N 437.249 4.734 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCOc1c(Br)cccc12 587546115 OAINRLFLOBTANU-AVRDEDQJSA-N 439.261 4.794 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(C(F)(F)F)nc2sccn12 587552565 AMYAUJOFBSCSRX-CXAGYDPISA-N 432.379 4.823 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccccc1)[C@H]1N[C@H]1c1ccccc1 587596665 QUYXCOQOSCWWBS-LSGCGUROSA-N 435.479 4.962 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCOc3cc(Br)ccc32)N1 587684804 POVRSNBDMXIYEQ-MGNBDDOMSA-N 441.138 4.911 0 1 IJAF C[C@H]1CCN(C(=O)OC(C)(C)C)CC[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587771208 WBJRIIGQAXQQLG-PXIJXODZSA-N 441.385 4.985 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Nc1ccc(OC(F)F)cc1 587868783 SUEATIXEZBUQAB-UHFFFAOYSA-N 428.317 4.654 0 1 IJAF CC(C)(C)[C@]1(c2cc(F)c(F)c(F)c2)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962638663 NKHPRLFKPHIPIT-JLTOFOAXSA-N 447.375 4.891 0 1 IJAF CCCCCOc1ccc([C@]2(c3ccccn3)N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1 962907106 SRJRMYXUXMLVKD-OZXSUGGESA-N 434.511 4.681 0 1 IJAF Cc1ccc(C)c(-c2nc3ccccn3c2[C@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963227291 GUBVCBCJLFIZRD-BVAGGSTKSA-N 448.526 4.855 0 1 IJAF COc1ccc(N2C(=O)CN(Cc3ccc(F)cc3C(F)(F)F)C2=S)cc1Cl 1857640201 AEHGACOWZFGJQM-UHFFFAOYSA-N 432.826 4.640 0 1 IJAF Cc1ccc2nc3n(c(=O)c2c1)-c1cc2ccccc2cc1C(=O)N[C@H]3Cc1ccccc1 61921357 RFWPURPFRGJVFL-DEOSSOPVSA-N 431.495 4.875 0 3 IJAF CCCCN1C(=O)[C@@H](CC(=O)NCC2CCCCC2)CC(C(=O)N(C(C)C)C(C)C)=C1C 61921661 VNCSKUBNDUJMKB-JOCHJYFZSA-N 447.664 4.641 0 3 IJAF O=S(=O)(c1ccoc1)N1[C@H](c2nc3c(OCc4ccccc4)cccc3[nH]2)[C@H]2CC[C@@H]1C2 206016502 VTEFUZAPRRKELN-IXFSTUDKSA-N 449.532 4.649 0 3 IJAF CC(C)c1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCC(C)(C)CO)cc1 4208550 UCJOSFXGGMUITQ-IFMALSPDSA-N 428.960 4.690 0 1 IJAF O=C(O)c1cc(CCCCCCCNS(=O)(=O)c2ccccc2)c2cccccc1-2 13826271 IMHLAEYEOCNFEF-UHFFFAOYSA-N 425.550 4.961 0 1 IJAF CCN(CC)CCC[C@@H](C)NCCCN1CCN(c2ccnc3cc(Cl)ccc23)CC1 26661224 JQHRWRIOBSOZIY-OAQYLSRUSA-N 446.083 4.500 0 1 IJAF O=C(Nc1ccccc1)Nc1nc(Nc2cc(F)cc(F)c2)nc(NC2CCCC2)n1 36379281 BOWBUWLKORKTNV-UHFFFAOYSA-N 425.443 4.892 0 1 IJAF COc1ccc(Cl)cc1Nc1cc(C(F)(F)F)c(C(=O)NCC2CCOCC2)cn1 40877952 KMMNRCMXKWDRNS-UHFFFAOYSA-N 443.853 4.662 0 1 IJAF O=C(c1cc(-c2cccc(Cl)c2Cl)cnc1N1CCCCCC1)N1CCOCC1 45258809 FNXATJYWFMMICK-UHFFFAOYSA-N 434.367 4.908 0 1 IJAF O=C(NC(=S)Nc1ccc2ccccc2c1)c1ccccc1C(=O)OCC(F)(F)F 68576344 VRZUVLIDTYZDNO-UHFFFAOYSA-N 432.423 4.686 0 1 IJAF biogenic COc1cccc(/C=C/[C@H]2CN3CC[C@@H]2C[C@@H]3[C@H](O)c2ccnc3ccc(OC)cc23)c1 84615506 YSPNVABFURDUEW-UOHWKUHFSA-N 430.548 4.709 0 1 IJAF Fc1ccc(CN2[C@H]3CN(CC(F)(F)F)C[C@H]2C3c2ccc(Br)cc2)cc1 100087851 KNNOPIOACWENFD-ROUUACIJSA-N 443.282 4.803 0 1 IJAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3ccccc3Cl)CC2)CC1)c1cccs1 100828909 GBBXKCGHLOWKFM-KDURUIRLSA-N 432.033 4.902 0 1 IJAF CCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 168445639 XRPLHBJBJFACLR-FCGDIQPGSA-N 431.374 4.522 0 1 IJAF CCOC(=O)[C@@H]1[C@H](c2cccc(Cl)c2)N(c2ccccc2)O[C@]12C(=O)Nc1ccccc12 210480383 MLBFYJQBBAZMML-HWBMXIPRSA-N 448.906 4.860 0 1 IJAF Cc1nc2ccc(O)c3c2c(c1Cc1ccc(O[C@H](C)C(=O)O)cc1)-c1ccccc1C3=O 586990541 YRQHIAGYQMENAN-OAHLLOKOSA-N 439.467 4.903 0 1 IJAF O=C1CCc2cc3nc([C@@H]4C[C@H]5CCCC[C@H]5N4C(=O)Cc4ccsc4)[nH]c3cc2N1 587026920 NPDSRIXRONEGLI-HBGVWJBISA-N 434.565 4.584 0 1 IJAF Cc1ncsc1CCc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587027786 JXSNGQZYXRSGAA-UHFFFAOYSA-N 432.958 4.567 0 1 IJAF O=C(NCc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1)c1cc2c(s1)CCC2 587033722 ABMJBFUBCSMOAM-UHFFFAOYSA-N 444.276 4.824 0 1 IJAF CCOC(=O)[C@H](F)[C@@H]1CCC[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587329068 KLACNXNUOKJJOC-GGVLSIRXSA-N 430.447 4.720 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cc(C=O)n(C)c1)(c1ccc(Cl)cc1Cl)O2 587376620 SMWWVAAVJXGRSS-QFIPXVFZSA-N 429.303 4.944 0 1 IJAF COc1cc2c3c(c1)O[C@H](C1(COc4cccc(F)c4Br)CCC1)[C@@H](C2)C3=O 587424922 XWTLUWQWXKXNEK-QKKBWIMNSA-N 447.300 4.962 0 1 IJAF C[C@@]1(c2ccc(OCC(=O)N3CCCCC3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587514736 ONAAJZQWPRWOST-MHZLTWQESA-N 433.548 4.837 0 1 IJAF Cc1cc(C)nc(SC[C@]2(C3CC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587607252 LQJBEXWQNYKOAE-HYBUGGRVSA-N 434.517 4.702 0 1 IJAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccccc3C)c(=O)c3ccccc23)c(O)c1 587667365 KGJVBXDMYFMFSS-UHFFFAOYSA-N 427.504 4.612 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCN(C(=O)c3ccccc3)CC2)N1 587772318 ZURIBXYCKBARNG-IVZQSRNASA-N 431.349 4.644 0 1 IJAF CCOC(=O)c1[nH]c2c(c1C)[C@@]1(CCC2)NC2(CC2)Cc2ccc(Br)cc21 961613292 HLIWRLCRTYQJBY-QFIPXVFZSA-N 429.358 4.521 0 1 IJAF COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(Cc3ccc4ccccc4n3)CC1)C2 1204503339 QWDLRZDIIOSNHC-NRFANRHFSA-N 430.548 4.909 0 1 IJAF COc1cc(Nc2cc3c(cn2)[nH]c(=NCc2ccccc2)n3C)cc(C(F)(F)F)c1 1857584711 MGENABQNLGYAGZ-UHFFFAOYSA-N 427.430 4.773 0 1 IJAF Cc1c(C(=O)Nc2ccccc2)sc(N)c1C(=O)NCc1ccc(C(F)(F)F)cc1 1857612471 OEPYNFSCGCCUJS-UHFFFAOYSA-N 433.455 4.840 0 1 IJAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@@H]1C(=O)NCCc1ccc(F)cc1 4152704 WZBXFNUVEPNANB-ILBGXUMGSA-N 432.495 4.675 0 1 IJAF CCOCCCCCCCOc1ccc(OCC(=O)COc2ccc(C(=O)O)cc2)cc1 27188054 YFAICEMWKWLCKX-UHFFFAOYSA-N 444.524 4.778 0 1 IJAF CC(C)CC(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1O[C@@H]1CCCCO1 27315686 ZZZUFYFKMIQMJZ-WTIAFYNJSA-N 430.497 4.506 0 1 IJAF COc1ccc(CN2CCN([C@H](c3ccccc3)[C@@H](O)c3ccc(Cl)cc3)CC2)cc1 39238989 WUGJVBVRYOODFP-FTJBHMTQSA-N 436.983 4.941 0 1 IJAF CCCn1c(CN2CCN(c3nc(Cl)ccc3C(F)(F)F)CC2)nc2ccccc21 45388896 CAHBLRHKGVUIMA-UHFFFAOYSA-N 437.897 4.836 0 1 IJAF c1ccc(CNCc2ccc(CN(Cc3ccccn3)[C@H]3CCc4cccnc43)cc2)nc1 49073285 XNMCPWWXMKHHPR-MHZLTWQESA-N 435.575 4.851 0 1 IJAF O=C(NCc1ccccc1)c1cccc([C@](O)(c2ccc(Cl)cc2)c2cccnc2)c1 72104503 SLKLBTNSQAAKHF-AREMUKBSSA-N 428.919 4.949 0 1 IJAF O=C(C1=C(c2ccccc2)CCN1C(=O)c1ccc(Br)cc1)N1CCCCC1 72176072 QZRWYIWDULHNGV-UHFFFAOYSA-N 439.353 4.719 0 1 IJAF Cc1cccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(CCC(F)(F)F)C[C@@H]34)cc2)c1 95566475 MGHIWFJUGJUZFB-HJOGWXRNSA-N 432.530 4.839 0 1 IJAF COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccccc3)cc2)[nH]1)C(C)C 95604788 TYTLOYNJGQXYOE-GOTSBHOMSA-N 446.551 4.788 0 1 IJAF CC(C)N1[C@@H]2CC[C@@H]1c1c(n(C)c3ccc(S(=O)(=O)c4ccc5[nH]ccc5c4)cc13)C2 100633044 HXIHBVYUUJNPJQ-UZUQRXQVSA-N 433.577 4.962 0 1 IJAF O=c1cc(OCc2ccc(F)cc2F)ccn1-c1ccc2c3c([nH]c2c1)CCN1CCC[C@H]31 113109815 UHRULWRTWCXOQN-XMMPIXPASA-N 447.485 4.869 0 1 IJAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C 135851534 UVLDESQWQRMYKD-FOWCCNIQSA-N 428.613 4.893 0 1 IJAF CCOC(=O)[C@@H]1C(C)=Nc2nc3c(c(N)c2[C@@H]1c1ccccc1C(F)(F)F)CCCC3 169686276 JDGLNHITSICCJM-QZTJIDSGSA-N 431.458 4.979 0 1 IJAF Cn1cc2cc(-c3n[nH]c4cc(NC(=O)NCc5ccc(F)c(Cl)c5)ncc34)ccc2n1 205425365 JNQLRKHHOUIHBL-UHFFFAOYSA-N 449.877 4.626 0 1 IJAF CCOc1ccc(C(=O)N2CCN3C(=O)c4ccccc4[C@]23c2ccc(Cl)cc2)cc1 299820780 GZEJUHBRIWZADF-RUZDIDTESA-N 432.907 4.552 0 1 IJAF CC(C)(C)OC(=O)Nc1cnc(-c2nc3cc(I)ccc3[nH]2)s1 587023659 SMKYIIDOQFEGIB-UHFFFAOYSA-N 442.282 4.638 0 1 IJAF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2cccc(Br)c2[nH]1 587112563 LCXNYRUHIZVGCY-QGZVFWFLSA-N 426.236 4.744 0 1 IJAF C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4c(Cl)c(Br)cnc4[nH]3)cc2N1 587127282 VIXZDVXDXCZCAZ-XRGYYRRGSA-N 435.635 4.545 0 1 IJAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2cc3ccccc3cc2[nH]1)c1ccc(F)cc1 587171439 ZYTBHFHELUCABH-QHCPKHFHSA-N 431.492 4.923 0 1 IJAF C[C@@]1(COc2ccc3ccc(=O)oc3c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587359586 RXPUEIGXCQBBLL-AHWVRZQESA-N 446.430 4.834 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cn2c(Br)cccc2n1 587542054 FJLKVQNEYVUWGN-WIYYLYMNSA-N 437.249 4.505 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1cccc(Cl)c1)C1CCNCC1 587546656 JUXPCLNUGFMDBJ-RCZVLFRGSA-N 435.907 4.902 0 1 IJAF CC(C)(C)OC(=O)N1CCC[C@H]([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587583054 PXOQWLWLGSEIOM-ITSWEJNFSA-N 439.508 4.760 0 1 IJAF CCOc1ccc(-c2nn(C(=O)Cc3cccs3)c(=O)c3ccccc23)cc1OCC 587669311 CUEQXBPWALWTME-UHFFFAOYSA-N 434.517 4.805 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(O[C@H](C)C(=O)O)c(Cl)c2)N1 587694466 LSMIAAPEXXEPSS-MHNGPXOMSA-N 442.712 4.717 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(Cc3ccccc3)CC2(F)F)N1 587719172 KPYOWELTIZHKLI-XOBRGWDASA-N 439.319 4.859 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(F)c(F)c2)(C2CCNCC2)N1 587725739 RXBIUUCLFDFKBF-GTJPDFRWSA-N 439.319 4.644 0 1 IJAF COc1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1CN1CCCC1 587767505 REBDUYSKYVFLJI-NPMXOYFQSA-N 447.392 4.990 0 1 IJAF CCOC(=O)C[C@]1(Cc2cccc(C)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587799206 RBJGEKILWYLXQA-QRQCRPRQSA-N 434.349 4.822 0 1 IJAF COc1cc(O)cc(-c2cccc(-c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)c2)c1 587932827 QWQSGRYSGZYTFI-UHFFFAOYSA-N 439.475 4.670 0 1 IJAF Cn1cc(C(=O)C(=O)N2CCCCC2)c2cc(Nc3nccc(-c4ccccc4)n3)ccc21 1772584828 VWXJNWSFMCTBHU-UHFFFAOYSA-N 439.519 4.574 0 1 IJAF COc1ccc(CC[C@H](C)N2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1 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Nc1scc(CN2CCN(c3cccc(F)c3F)CC2)c1C(=O)c1ccc(Cl)cc1 73221733 SKVYUUPKEQJOOR-UHFFFAOYSA-N 447.938 4.815 0 1 IJAF COc1ccc(-c2cnc(-c3cnc(N4CCC(O)CC4)nc3-c3ccccc3)s2)cc1 82163052 RDMNAHICIBLPIQ-UHFFFAOYSA-N 444.560 4.904 0 1 IJAF CO[C@@H]1Cc2sc([C@H](O)c3ccccc3)cc2C2(CCN(Cc3ccccc3)CC2)O1 84757071 UMYWBSZKHRPVCV-LOSJGSFVSA-N 435.589 4.866 0 1 IJAF Cc1ccccc1-c1ccc([C@H]2[C@H]3CN(C(=O)NC4CCCC4)CCCCN3[C@H]2CO)cc1 95874771 TVOCGSUEDUOAHV-PVHODMMVSA-N 447.623 4.539 0 1 IJAF Cn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2c3ccccc3nc-2c1O 100705219 BHFSPLJELHVDDT-UHFFFAOYSA-N 432.427 4.528 0 1 IJAF C[C@H](SC/C(=C1/NCCN1Cc1ccc(Cl)nc1)[N+](=O)[O-])c1ccc(Cl)cc1 103296905 FRHJAGYWFWTODW-BQOWYSNXSA-N 439.368 4.734 0 1 IJAF NC(=O)c1cccc2c(NCc3cccc(Nc4nc5ccccc5s4)c3)ncnc12 114347134 YCKYDQJFSLJBKW-UHFFFAOYSA-N 426.505 4.694 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 139456666 BQNMOLSYHYSCMS-SWSWMETBSA-N 432.645 4.765 0 1 IJAF Cc1ccc(C(=O)Nc2cnn(C)c2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 144321208 ADQSYGNVUQCCKO-UHFFFAOYSA-N 425.492 4.545 0 1 IJAF Cc1cc(C(N)=O)ccc1-n1nc(C(C)C)c2c(-n3cnc(-c4cccnc4)c3)cccc21 222991577 PZALOAIHSKSGJP-UHFFFAOYSA-N 436.519 4.804 0 1 IJAF Cc1cc(-c2csc3c(NC[C@@H](N)Cc4ccccc4)nc(-c4ccncc4)nc23)no1 223688433 YGZOUNFVVDILHM-SFHVURJKSA-N 442.548 4.699 0 1 IJAF Cc1ccc(-c2nc3cc(F)ccc3[nH]2)cc1NC(=S)NC(=O)c1ccc2c(c1)OCO2 299824345 JXFGKSIDWYCNDV-UHFFFAOYSA-N 448.479 4.533 0 1 IJAF O=C1c2ccccc2-c2cc(CS(=O)(=O)c3ccc(Cl)cc3)nc3ccc(O)c1c23 586993868 KKMIJQHLQMSQNS-UHFFFAOYSA-N 435.888 4.779 0 1 IJAF O=C(NCc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1)c1cc2c(s1)CCC2 587034258 GLJVAKXUWIONJC-UHFFFAOYSA-N 444.276 4.824 0 1 IJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3cc(OC)c(C)cc3[nH]2)c1 587050201 WCTHMCQYHLWLDB-UHFFFAOYSA-N 428.920 4.843 0 1 IJAF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(OC(F)(F)F)cc2[nH]1 587114077 UWWAXXDEYUVSLI-QGZVFWFLSA-N 431.336 4.880 0 1 IJAF CC(C)(C)OC(=O)N1CC2(CC[C@]23Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)C1 587341283 VUTOALXWILNHAE-CJFMBICVSA-N 439.483 4.660 0 1 IJAF C=CN1CC[C@H]([C@@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O 587343262 JGNXTKQYRROCMO-CAKYRVLISA-N 443.474 4.778 0 1 IJAF CCOC(=O)[C@]1(c2cc(C)cc(C)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587349876 QPWBMRDJZHEZCX-ZEQKJWHPSA-N 434.463 4.966 0 1 IJAF COc1ccc([C@]2(c3ccccc3C(=O)O)CC(=O)c3cc(C)cc(N)c3O2)cc1Cl 587374136 GYZYLDHBHSPMNX-DEOSSOPVSA-N 437.879 4.846 0 1 IJAF COc1cc(Br)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1O 587540439 OVVUDXUUXJKZTK-GHTZIAJQSA-N 443.249 4.572 0 1 IJAF COC(=O)c1cc2c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)ccc(OC)c2o1 587617928 RISYLDPPVICHLE-YKSBVNFPSA-N 446.411 4.637 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(NC(=O)C(F)(F)F)c2)N1 587711719 YKUUTPSYZADIKX-YPMLDQLKSA-N 445.254 4.887 0 1 IJAF COC(=O)c1cc2c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)ccc(OC)c2o1 587829036 PWJPQMJTEACTAQ-DGIBIBHMSA-N 448.288 4.753 0 1 IJAF CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4cc(Br)c(F)c(F)c4[nH]1)(C3)C2 587951464 WAAOXOBYIYRCDH-PPFQZGAJSA-N 425.273 4.757 0 1 IJAF COc1c2c(cc3c1CCC(C)(C)O3)OC[C@@H](c1ccc(O)c(CCC(C)(C)O)c1O)C2 653817015 UPICVILUSANONP-HNNXBMFYSA-N 442.552 4.632 0 1 IJAF CCOC(=O)CCC[C@@]1(c2ccccc2OC)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962616346 AEMVBZGOEJXXEU-HFJWLAOPSA-N 441.568 4.566 0 1 IJAF Fc1cccc2c1CCN([C@H]1CCSC1)[C@@H]2c1c(Cl)cccc1N1CCOCC1 962710215 PNZIFNSTOMKGPI-HJPURHCSSA-N 432.992 4.769 0 1 IJAF Cc1ccncc1[C@]1(c2ccc(Cl)cc2Cl)NCCc2ccc(C(=O)N(C)C)cc21 962929709 WCXHILSSXIAURI-XMMPIXPASA-N 440.374 4.836 0 1 IJAF CCOc1ccc2[nH]cc([C@H]3N[C@@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)c2c1 963194656 QDMSSLOSFAWBKL-VQIMIIECSA-N 438.833 4.927 0 1 IJAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@](c2ccccc2)(c2ccc3ccccc3n2)N1 963219208 DDERBBAGZHUGKT-LEAFIULHSA-N 431.495 4.674 0 1 IJAF CN1CCc2c(Br)cccc2[C@]12C[C@H](OCc1ccc(CN)cc1)C21CCC1 963288493 CBIJFSQDRWZTRK-UPVQGACJSA-N 441.413 4.750 0 1 IJAF Cc1ccc([C@@]2(c3ccc(CN4CCN(C)CC4)cc3)NCCc3cc(Cl)ccc32)cc1 963390109 FRUOAQVBVRTUSW-NDEPHWFRSA-N 446.038 4.833 0 1 IJAF Cc1cc2c(cc1O)[C@@](C)(CC(=O)c1ccc(Oc3ccc(F)cc3)cc1)N[C@H](C(=O)O)C2 963522627 FXAANFZPAXTYDK-BKMJKUGQSA-N 449.478 4.719 0 1 IJAF CCc1ccc(NC(=O)c2ccc(F)cc2)cc1CN1CCC(C(=O)NC(C)(C)C)CC1 1772625771 QIJMZQKICONBEW-UHFFFAOYSA-N 439.575 4.767 0 1 IJAF CCN1CCC(Nc2ccc3c(c2)C(=C(c2ccc(Cl)cc2)c2ncc[nH]2)C(=O)N3)CC1 1857624528 XHCPCYVQXFHJAU-UHFFFAOYSA-N 447.970 4.871 0 1 IJAF Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1c(C(C)C)[nH]c2ccccc12 1857640197 YRCYWTBUTUFWJU-UHFFFAOYSA-N 444.535 4.818 0 1 IJAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](N)CC[C@]5(C)[C@@]4(O)CC[C@]3(C)[C@@H]1[C@@H]2C 2356629169 TYTOQBWFLJGSRP-FOMPRIANSA-N 431.661 4.875 0 1 IJAF CCN(CC)C(=O)c1cccc(-c2csc([C@@H](NC(C)=O)c3cccc(OC)c3)n2)c1 61925980 HCJNLXWAGJQZKJ-QFIPXVFZSA-N 437.565 4.526 0 3 IJAF COc1ccc(-c2noc(-c3ccc(F)cc3Cl)c2C(=O)N[C@H]2CCCC[C@@H]2O)cc1 773978 MDLYALQAYIMPFL-OALUTQOASA-N 444.890 4.843 0 1 IJAF CCN(CC)CCOc1ccc(Nc2ncc3ccc(=O)n([C@H]4C[C@H]5CC[C@@H]4C5)c3n2)cc1 14945369 DHOSGLXAUZKCBJ-YYDVJCTNSA-N 447.583 4.617 0 1 IJAF COc1cc(OC)cc(Oc2ncccc2-c2n[nH]c(Nc3cc(F)cc(F)c3)n2)c1 28530342 WIHVITUOUYXDFU-UHFFFAOYSA-N 425.395 4.698 0 1 IJAF COc1ccc(C(=O)Nc2c(OC)c3ccc(OC)c(C)c3oc2=O)cc1CC=C(C)C 28868723 ZQBLAZUHYBGNPK-UHFFFAOYSA-N 437.492 4.888 0 1 IJAF O=C(NC1CCC(N2CCC[C@@H](OCc3ccccc3)C2)CC1)c1cc2ccccc2[nH]1 45201958 NGXOTMIYTXDTEC-KXTRFFEISA-N 431.580 4.890 0 1 IJAF Cc1cc(C(N)=O)nn1-c1ccc(OC(F)(F)F)c(-c2ccccc2OC(F)(F)F)c1 58582766 BAMMIXKXERFRMR-UHFFFAOYSA-N 445.319 4.744 0 1 IJAF O=C1OC2(CCC(c3nc4cc(OC(F)(F)F)ccc4[nH]3)CC2)CN1c1ccccn1 64573757 HLMMAUXFZLRZEP-UHFFFAOYSA-N 432.402 4.910 0 1 IJAF Cc1nnsc1C1=NN=C(O)/C1=C\c1cn(C)c2cccc(OCc3ccccc3F)c12 73169945 AYAFQCFVISOVNV-YBEGLDIGSA-N 447.495 4.814 0 1 IJAF Cn1cc(-c2ccc(CN3C(=O)[C@@]4(CCN(C5CCCC5)C4)c4ccccc43)cc2)cn1 95586895 NIOBMHUCDISLEJ-HHHXNRCGSA-N 426.564 4.520 0 1 IJAF COc1c(C(=O)N[C@H]2CCCC[C@@H]2O)cc(Cc2ccc(SC)nc2)c2ccccc12 103245356 RCHJNCWGFRYRLN-VXKWHMMOSA-N 436.577 4.589 0 1 IJAF CN(C)Cc1ccc2c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c(Cl)ccc2c1 141711053 VDBJPTBJJMQNOW-UHFFFAOYSA-N 429.907 4.603 0 1 IJAF O=C(Nc1ccc(C(=O)N2CCN(CC3CCCCC3)CC2)cc1)N1Cc2ccccc2C1 166910019 CIGWOKSWWULNFQ-UHFFFAOYSA-N 446.595 4.572 0 1 IJAF COc1ncccc1[C@@H]1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccoc2)cn1 169696977 HIJQYWQBFFPIBP-HXUWFJFHSA-N 429.480 4.516 0 1 IJAF Cc1c2c(cc3c1C[C@@H](O)CC3)[C@]13CC[C@H]([C@H](C)[C@]4(OC(C)(C)[C@@H](C)[C@H]4O)O1)[C@@]3(C)C=C2 196857539 VBISPJCTWIICDB-RDCGBHQJSA-N 438.608 4.651 0 1 IJAF CC[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1cc(-c2ccc3c(c2)OCO3)nc2ccc(OC)cc12 261122681 JTIOYXKZXOONCA-AEDXSFRJSA-N 446.547 4.793 0 1 IJAF O=C(COc1ccccc1-c1nc2ccnc(Br)c2[nH]1)Nc1ccccc1F 587154204 MIURRZAWBCMUGQ-UHFFFAOYSA-N 441.260 4.544 0 1 IJAF COC(=O)c1cc2nc([C@@]3(N)C[C@@H]3c3ccccc3F)[nH]c2c(F)c1Nc1ccccc1 587157012 QRSNHSVSUIMUCD-VOIUYBSRSA-N 434.446 4.713 0 1 IJAF COc1cc2c3c(c1)O[C@](C)(c1cccc(NC(=O)c4ccccc4OC)c1)[C@@H](C2)C3=O 587426974 BRUAMMFIXJDMSY-RXFWQSSRSA-N 429.472 4.619 0 1 IJAF CC(C)(C)OC(=O)NC[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568643 CNKLBTJPNILJAQ-LVXARBLLSA-N 447.487 4.774 0 1 IJAF CCCCN(CCCC)c1ccc(-c2nn(CC(C)(C)O)c(=O)c3ccccc23)c(O)c1 587660231 GINXMEKLBWQGEH-UHFFFAOYSA-N 437.584 4.947 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCN(C(=O)OCc3ccccc3)CC2)N1 587765489 COZXMOYLGSZYBF-OAHLLOKOSA-N 447.348 4.750 0 1 IJAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]1(c1cccnc1)C1CCOCC1 961784385 MWXFRSVMUMNKMB-MHZLTWQESA-N 449.595 4.903 0 1 IJAF Cc1cccc(C(=O)[C@@H](C)[C@@]2(c3cccc(C)c3)NCCc3ccc(C(=O)N(C)C)cc32)c1 962930018 JTIDJKOUPHINBG-PBBNMVCDSA-N 440.587 4.914 0 1 IJAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@H](c2c[nH]nc2C2CCCCC2)N1 963192777 PEMQTTNBDCOLAI-WMZOPIPTSA-N 427.854 4.818 0 1 IJAF COc1ccc2c(c1OC)[C@H](C1(C)CCC1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963772804 AELXXCFIOGZZDG-XMMPIXPASA-N 432.520 4.684 0 1 IJAF 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440.321 4.785 0 1 IJAF Cc1c(Cl)cccc1NC(=O)[C@@H](C)n1c(=O)cc(-c2ccccc2)c2c(C)nn(C)c21 8605135 CWUYJAQTXZPVCA-MRXNPFEDSA-N 434.927 4.872 0 1 IJAF CN1C(=O)[C@@H](Cc2ccc(F)c(F)c2)N=C(c2ccc(O)cc2)c2cc(Cl)ccc21 26993761 LJJOUJDXOHPAGX-HXUWFJFHSA-N 426.850 4.749 0 1 IJAF CCCCc1nc(CCC)n(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c1C=O 27735213 RIKJXEDLXCKABA-UHFFFAOYSA-N 428.540 4.886 0 1 IJAF CCCO[C@H]1[C@H](Cc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1OCCC 28571386 RDXKBXLQGQNEGG-OMTFQZPVSA-N 426.553 4.701 0 1 IJAF CN(C)C(=O)CN1CCn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc21 36350475 OEMFLNNRPUAOBO-UHFFFAOYSA-N 445.563 4.962 0 1 IJAF O=c1c2c(C(F)(F)F)nccc2nc(-c2ccccc2O)n1CCc1ccccc1F 43074186 UXVNEVFBPDJYJO-UHFFFAOYSA-N 429.373 4.565 0 1 IJAF COc1cc2ncnc(N3CCC[C@@H](c4ccccc4)C3)c2cc1OCc1ccccn1 72114171 XMDGITHMDPNPPH-HXUWFJFHSA-N 426.520 4.996 0 1 IJAF O=C1COc2ccc(-c3cc(C(F)(F)C(F)(F)F)nn3-c3ccc(F)cc3)cc2N1 73200568 INCSCPIHTYHLON-UHFFFAOYSA-N 427.304 4.663 0 1 IJAF CC(C)(C)Cc1nc2c(NCCc3cccc(F)c3)ncnc2n1CCN1CCCCC1 82179742 KSWCZQSUKLDKSI-UHFFFAOYSA-N 438.595 4.695 0 1 IJAF O=C(CCc1nnc2sc(-c3ccc(Cl)cc3Cl)nn12)c1nc2ccccc2[nH]1 95592949 IMAJELXTMVLUHE-UHFFFAOYSA-N 443.319 4.851 0 1 IJAF OC[C@@H]1[C@H](c2ccc(/C=C/c3ccccc3)cc2)[C@@H]2CN(Cc3cccnc3)CCCCN12 95877025 ORVIWTYNJHNTDZ-DSKOIYIMSA-N 439.603 4.677 0 1 IJAF CN(C)CCCN(Cc1ccccc1)c1cccc(C(=O)N2CCc3ccc(O)cc3C2)c1 103301247 MRAIFMDLBNNCHL-UHFFFAOYSA-N 443.591 4.549 0 1 IJAF COCCCNC(=O)c1cnc(N[C@H]2C[C@H]3C[C@H]([C@@H]2C)C3(C)C)nc1-c1ccccc1F 105177530 KXXWHQXYWNBNOC-HXQKEGBBSA-N 440.563 4.532 0 1 IJAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCCN(CC)C(C)C)cc3)oc2c1 168160708 LGFNQYBLQXMDLY-GOSISDBHSA-N 448.567 4.854 0 1 IJAF CC(C)c1ccccc1S[C@H]1C(=O)C[C@](CCCCC(N)=O)(c2ccccc2)OC1=O 169721681 GCDTUSORPGJHSS-UKILVPOCSA-N 439.577 4.728 0 1 IJAF CCNCc1cccc(-c2ccc(S(=O)(=O)Nc3c(CC(C)C)nn(C)c3C)cc2)c1 199937050 GROWGBVQGVDZRY-UHFFFAOYSA-N 440.613 4.504 0 1 IJAF 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O=C([C@H]1Cc2ccccc2[C@@H](c2ccc3cc(Br)ccc3n2)N1)C(F)(F)F 962760209 DPYBBGFGTNVXGR-MSOLQXFVSA-N 435.243 4.732 0 1 IJAF CCc1ccc(-c2n[nH]cc2[C@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963188107 LSBDNUIYBMZAOW-OXJNMPFZSA-N 449.860 5.000 0 1 IJAF Cc1ccn2c(Br)c([C@@H]3c4cccc(Br)c4CCN3C)nc2c1 963289400 LYXKZBQLOPRXFW-KRWDZBQOSA-N 435.163 4.745 0 1 IJAF O=C(Nc1cnc(Oc2cccnc2)c(Cl)c1)C1CCN(c2ncccc2Cl)CC1 1857606762 FIWBDHLLPKXZSQ-UHFFFAOYSA-N 444.322 4.826 0 1 IJAF COc1cc(C(=O)c2ccc3c(c2)c(-c2nc4ccccc4[nH]2)cn3C)cc(OC)c1OC 1857649876 YSESOIUJRNIQPS-UHFFFAOYSA-N 441.487 4.978 0 1 IJAF N=c1[nH]cc(-c2ccc(Cl)cc2)n1CCCn1c(-c2ccc(Cl)cc2)c[nH]c1=N 1857758113 KPLIGGWVHWETQS-UHFFFAOYSA-N 427.339 4.636 0 1 IJAF C[C@@]1(C(=O)Nc2cccc(C(F)(F)F)c2)Cc2c(-c3ccc4c(c3)OCO4)ccnc2O1 61930298 ZHYXMQWUPPHDAE-QFIPXVFZSA-N 442.393 4.828 0 3 IJAF COc1ccc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1 601066 RDVMVFHKIXFZDK-UHFFFAOYSA-N 439.924 4.516 0 1 IJAF C[C@@H]1C[C@H](Nc2ccc(Br)cc2)N(C(=O)c2ccc(Br)cc2)O1 1636389 MXMGZFYTHNNJMN-BDJLRTHQSA-N 440.135 4.816 0 1 IJAF CN(CCCO)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)cc1 13524778 SATDRNPWLIWVOP-UHFFFAOYSA-N 448.401 4.934 0 1 IJAF CCc1coc2cc(OCCCN3CCC(C(=O)c4ccc(F)cc4)CC3)ccc2c1=O 26745820 CGMDSWARZPNFJK-UHFFFAOYSA-N 437.511 4.858 0 1 IJAF CCC[C@@H]1O[C@@H]2C[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SC)O1 27552575 AUWLUCGWNSMPSW-GCBKXLPISA-N 438.605 4.792 0 1 IJAF NC(=O)c1cccc(CNc2nc(-c3ccc4nccnc4c3)c(-c3ccccn3)s2)c1 29127096 SHFCIWVVZITSOJ-UHFFFAOYSA-N 438.516 4.526 0 1 IJAF Cn1c(C(=O)c2ccccc2)c(-c2ccc(F)cc2)c(-c2ccncc2)c1N1CCNCC1 40818383 CEOJBYUIVZUMSW-UHFFFAOYSA-N 440.522 4.534 0 1 IJAF O=C1[C@@H]2CN(C(=O)Nc3ccccc3)[C@H](c3ccc(Cl)cc3)[C@@H]2C(=O)N1c1ccccc1 58638643 UKYOYMVRPBFSOZ-YPAWHYETSA-N 445.906 4.735 0 1 IJAF COc1ccc2c(c1)[C@]1(OCCC=C[C@@H]1C)C(=O)N2Cc1ccc(Br)cc1 66139230 LBJIXLIUXWZHEQ-NYHFZMIOSA-N 428.326 4.812 0 1 IJAF Cc1nnsc1C1=NN=C(O)/C1=C\c1cn(C)c2cccc(OCc3ccc(F)cc3)c12 73161061 WINTTZLWWFFZQQ-YVLHZVERSA-N 447.495 4.814 0 1 IJAF CCCC[C@@H]1OC(=O)c2cc(NC(=O)c3cccc(OCCCCO[N+](=O)[O-])c3)ccc21 95605579 MBHIWYVFACTBSM-NRFANRHFSA-N 442.468 4.708 0 1 IJAF Cc1ccc2[nH]c(N3CCC4(CCCN(Cc5c[nH]c6ccccc56)C4=O)CC3)nc2c1 96173202 MDFKGRCORWAMOB-UHFFFAOYSA-N 427.552 4.762 0 1 IJAF CN(C)[C@@H]1CCCN(C[C@@H]2CCCN(c3ncnc4scc(-c5ccccc5)c34)C2)C1 146546713 ZXAWBFIUQSWZKY-PZJWPPBQSA-N 435.641 4.601 0 1 IJAF O=[N+]([O-])c1ccc(CCNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 216321870 XGBBOWNSITYRKB-UHFFFAOYSA-N 427.468 4.922 0 1 IJAF CCCCCCOc1ccc(Br)cc1-c1nc2ccc(-n3cnnn3)cc2[nH]1 586982125 QZLANHQNPJBYAG-UHFFFAOYSA-N 441.333 4.927 0 1 IJAF CC(=O)N[C@@H](Cc1nc2cc(F)cc(C(F)(F)F)c2[nH]1)c1ccc(Br)cc1 586986680 ZMNHTBLFBYECQS-AWEZNQCLSA-N 444.226 4.903 0 1 IJAF COC(=O)c1ccc(Oc2ccc3nc(CSc4nnc(S)s4)[nH]c3c2)cc1 587025295 KRFBSAVBAOGNBW-UHFFFAOYSA-N 430.536 4.574 0 1 IJAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(C(F)(F)c3ccccn3)[nH]c2c1 587089677 GASONXNYSIAMCS-UHFFFAOYSA-N 434.855 4.552 0 1 IJAF CCCOc1cc2nc(C3(C(=O)OC(C)C)CC(F)(F)C3)[nH]c2cc1Br 587130480 KYGNFTGNLCJZAQ-UHFFFAOYSA-N 431.277 4.733 0 1 IJAF O=C1c2ccc(O)cc2O[C@@](CCCCC2OCCO2)(C2CC2)[C@@H]1c1ccc(F)cc1 587358088 PILLIACOSHAIOV-NOZRDPDXSA-N 426.484 4.972 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1c(OC)cncc1C(=O)Nc1ccccc1)CC2=O 587471881 WEYLILQOWOHFFL-NRFANRHFSA-N 432.476 4.707 0 1 IJAF O=C(c1ccc(-n2cccc2)cc1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587657411 WAHANMWOWNIDGH-UHFFFAOYSA-N 427.410 4.821 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC3(CN(C(=O)OC(C)(C)C)C3)C2)N1 587772993 IPOWIRGGQBEBHA-LRTDBIEQSA-N 439.369 4.739 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1ccc(O)cc12 587833327 MSPQUCVTIVEWAX-SFDCACGMSA-N 438.296 4.664 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3CC4(C[C@H]3C2)OCC(C)(C)CO4)N1 587840574 ZKNJAQKOVJJQRG-RYSHRAHSSA-N 438.381 4.907 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ncnc2c1cnn2-c1ccccc1 587863345 GSVGZJCIADGTSK-UHFFFAOYSA-N 436.397 4.696 0 1 IJAF CC(C)(C)OC(=O)N1CCN(Cc2nc3ccccc3n2Cc2ccc(Cl)cc2)CC1 621478304 NGMKASBOPDDOSX-UHFFFAOYSA-N 440.975 4.791 0 1 IJAF COc1ccc([C@@]2([C@H]3CCCN3C(=O)OC(C)(C)C)NCCc3cc(C)c(F)cc32)cc1 962300195 PHWZENHXQVDANE-ZEQKJWHPSA-N 440.559 4.932 0 1 IJAF COc1ccc2c(c1)[C@@]1(C=C(c3ccc(OC)c(OC)c3)O2)NCCc2cc(C)c(F)cc21 962303834 WTWHDGXCPAVKFR-MHZLTWQESA-N 447.506 4.983 0 1 IJAF Fc1cccc([C@@]2(Cn3ccnc3)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c1 962955002 LQOHPJWXEWXJJN-HSZRJFAPSA-N 445.460 4.636 0 1 IJAF COc1cccc2cc3c(nc12)[C@@](c1ccc(F)cc1F)(c1ccccc1C(=O)O)NCC3 963062487 DLWRJZNYJHLGLS-SANMLTNESA-N 446.453 4.657 0 1 IJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]12C=C(c1ccccc1)CCC2 963134468 APAZUCFRJNPOJI-MBSDFSHPSA-N 426.538 4.852 0 1 IJAF CC[C@@H]1Nc2ccccc2NC2=C1[C@@]1(CC(C)(C)C2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963526927 PFKSNEUBVRCWEH-RTMHETIGSA-N 447.579 4.885 0 1 IJAF Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)c(F)c3)n3c2CCO[C@H](CF)C3)ccn1 1772638213 NAHAVHCEXHRDED-OAHLLOKOSA-N 439.384 4.869 0 1 IJAF O=c1oc2ccccc2c2c1cnn2Cc1cn(-c2c(Cl)cc(Cl)cc2Cl)nn1 1857570424 ZRKPJYUBXDGYDK-UHFFFAOYSA-N 446.681 4.732 0 1 IJAF Cc1c(-c2ccc(Oc3ccc(N4CCNCC4)cc3)c(F)c2)[nH]c2cccc(F)c2c1=O 1857608948 HIUKSZXEKSAJOP-UHFFFAOYSA-N 447.485 4.984 0 1 IJAF COc1cc(N2CCN(C(C)C)CC2)ccc1-c1[nH]nc2nc(-c3ccc(O)cc3)ccc12 1857616092 SBQQDBGZAQYPQU-UHFFFAOYSA-N 443.551 4.537 0 1 IJAF COc1ccc2c(c1)c([C@H]1CC(c3ccccc3)=NN1C(=O)c1ccc(OC)nc1)cn2C 1857770293 FTWLULSDAXUEPS-XMMPIXPASA-N 440.503 4.582 0 1 IJAF CCOCCOc1cccc2[nH]c([C@@H]3[C@H]4CC[C@H](C4)N3C(=O)NCc3ccccc3C)nc12 205208709 FMAWIONGVXFVLT-NRYAXDJKSA-N 448.567 4.722 0 3 IJAF CCOc1ccc(-c2onc(-c3ccccc3F)c2C(=O)N[C@H](CO)[C@H](C)CC)cc1 775092 ZZRICRSHTUKWAU-FOIQADDNSA-N 426.488 4.683 0 1 IJAF Cc1cc(N2C(=O)C(=O)[C@@H](C(=O)c3ccco3)[C@@H]2c2cccc(Oc3ccccc3)c2)no1 1876492 XGCAMOUVZSSKQL-YADHBBJMSA-N 442.427 4.524 0 1 IJAF CC(C)CN1CC(=O)N2C[C@H](c3ccccc3Cl)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2118618 HFXWURVDXUAUAM-IQGLISFBSA-N 435.955 4.509 0 1 IJAF biogenic O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1c[nH]c2ccccc12 13492669 SUMKBFVXRDCDIJ-UHFFFAOYSA-N 445.394 4.807 0 1 IJAF C[C@@H]1CC[C@@H](C)N1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2o1 13589406 BQAYROGJKLQKEO-WOJBJXKFSA-N 432.564 4.988 0 1 IJAF COc1cc(CCC[C@@H](O)COc2cccc3c2[C@]2(O)CCCCC[C@@H]32)cc(OC)c1 17220281 JDKJYJAISDYKKQ-BLFHIAQRSA-N 426.553 4.715 0 1 IJAF CCC[C@H]1CN(Cc2ccccc2)C[C@@H]1CNC(=O)c1cc(Cl)c(NC)cc1OC 27978868 FPHFICIJDHPAHE-OALUTQOASA-N 429.992 4.668 0 1 IJAF COc1cc(C(=O)O)ccc1Cn1ccc2ccc(NC(=O)[C@H](OC)c3ccccc3)cc21 29473572 NVEMTMKYADBPES-XMMPIXPASA-N 444.487 4.723 0 1 IJAF COc1cc(C(=O)O)ccc1Cn1ccc2ccc(NC(=O)CCc3ccccc3)cc21 29479603 SGPMKEVHJYJAIK-UHFFFAOYSA-N 428.488 4.968 0 1 IJAF COc1ccccc1N1CCN(C[C@@H]2C=C(C)[C@H](Cc3nnc(C)o3)C[C@H]2C(C)C)CC1 35442623 HCPBKCZIDNRKQX-VABKMULXSA-N 438.616 4.606 0 1 IJAF biogenic CC1=C(CC(=O)N2CCCCC2)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1 43120463 GLHFQGGJAZKWPD-HMAPJEAMSA-N 439.552 4.960 0 1 IJAF Cn1c(CN2CC[C@@H](N3CCc4cc(NC(=O)c5ccco5)ccc43)C2)cc2ccccc21 45167233 BERNZOZGDQOWGZ-JOCHJYFZSA-N 440.547 4.661 0 1 IJAF Cc1cccc2c1C1(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC1)C[C@@H]2CC(=O)O 45387664 LYHDMCHAMJFTNL-LMSJDQFCSA-N 436.596 4.825 0 1 IJAF Cc1cccc(N(O)C(=O)NCCCCNC(=O)Nc2ccc(Cl)c(Cl)c2)c1 68586732 OXIONGBQPVQYPO-UHFFFAOYSA-N 425.316 4.809 0 1 IJAF biogenic CNC(=O)c1cc(Oc2ccc3nc(Nc4cccc(C(F)(F)F)c4)ncc3c2)ccn1 73197815 RAWAPMCVDGYZDZ-UHFFFAOYSA-N 439.397 4.939 0 1 IJAF Cc1ccc([C@@H](C(=O)NC(C)C)N(C(=O)c2nnsc2C)c2ccc(C)c(F)c2)cc1 103220587 FAYNNYMXZCOYAL-NRFANRHFSA-N 440.544 4.515 0 1 IJAF CS(=O)(=O)N(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1Br 115231933 BAEPMEKWWICQRT-UHFFFAOYSA-N 432.311 4.908 0 1 IJAF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@@]21C 135603914 XPENJPIHMUNSFA-FOYJZURGSA-N 436.677 4.525 0 1 IJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CCN(C(=O)CCc1ccccc1)C2 144101919 KUBBPUXXSQSQTI-UHFFFAOYSA-N 447.506 4.646 0 1 IJAF Cc1nsc(-c2c(NC(=O)C3=C(C(=O)O)C4CCC3CC4)sc(C3CC3)c2C)n1 147068092 DXEXVGNCBMQUFM-UHFFFAOYSA-N 429.567 4.901 0 1 IJAF COc1cc(Nc2nnc(-c3cccnc3Nc3ccc(F)cc3)o2)cc(OC)c1OC 169325154 XSSKRLGLHIFFPA-UHFFFAOYSA-N 437.431 4.784 0 1 IJAF COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2c2nc(O)cs2)cc1 169726309 RNVJXTDROUJRKH-KRWDZBQOSA-N 430.327 4.976 0 1 IJAF Cc1nc2c(c(-c3cscn3)n1)CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)C2 219481137 BDYDASKAUVLPBS-UHFFFAOYSA-N 438.862 4.779 0 1 IJAF COc1ccc([C@@H]2CNC(=O)C23CCN([C@H]2CCCC[C@H]2c2ccc(F)cc2)CC3)cc1 254058044 YWOLKYQOHPVFSL-SDHOMARFSA-N 436.571 4.856 0 1 IJAF CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cc(Cl)ccc3Cl)co2)cc1 473089016 QIDLJORWVUUVQG-UHFFFAOYSA-N 439.320 4.623 0 1 IJAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3cc4c(cc3[nH]1)OCCCO4)N2 587030386 DDCUUKSSHXAYRW-UDPFGDFPSA-N 442.566 4.851 0 1 IJAF CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)c1 587050742 LIQMQJWRFIGOEW-UHFFFAOYSA-N 445.850 4.771 0 1 IJAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cc5c(cc4[nH]3)OCCCO5)cc2F)c1 587144141 RIPDGWPEYULEMG-UHFFFAOYSA-N 434.423 4.904 0 1 IJAF O=S(=O)(Nc1ccccc1F)c1cccc(-c2nc3cc(Cl)c(Cl)nc3[nH]2)c1 587155354 XMQLWVFNTOYYPW-UHFFFAOYSA-N 437.283 4.872 0 1 IJAF CC(=O)c1ccc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c2c1 587157104 GBSHUNHXKOHNDN-UHFFFAOYSA-N 429.249 4.502 0 1 IJAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3ccc([C@@H](N)N=O)cc3[nH]2)c1C 587165883 OKYPNNOYSGUMAZ-QHCPKHFHSA-N 449.486 4.622 0 1 IJAF Cc1nc2cccc3c2c(c1[C@H](c1ccccc1)[C@H]1C(=O)Oc2cc(O)ccc2C1=O)CC3 587216937 ROBVUPQTDAOLPE-IZZNHLLZSA-N 435.479 4.897 0 1 IJAF COc1cc2c3c(c1)O[C@@](CSCC(=O)c1ccccc1)(c1ccccc1)[C@@H](C2)C3=O 587447559 CBVNXIBYICQANB-LVXARBLLSA-N 430.525 4.954 0 1 IJAF O=C1CC2(CC(C(=O)O)(c3cccc(Br)c3)C2)Oc2c1ccc1c2CCCC1 587505091 ULEVRCNHYUJOKX-UHFFFAOYSA-N 441.321 4.848 0 1 IJAF COc1ccc([C@]2(CCC(=O)CCC(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587527062 UPZJKQCFWXPNSV-SANMLTNESA-N 436.504 4.649 0 1 IJAF CN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Cl)cc(Cl)c21 587552140 NUGIWQNIIYKSSJ-JTSKRJEESA-N 442.254 4.533 0 1 IJAF COCCOCCCc1ccccc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587595961 MEKRHFIUEUESBY-IGKIAQTJSA-N 448.515 4.865 0 1 IJAF CCCOc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc2nc(N)oc12 587747134 PFUDHNVSPVXLTF-MLCYQJTMSA-N 434.309 4.724 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCc3c2cnn3-c2ccccc2)N1 587761726 VDFRLMGJMOFJEF-RCDICMHDSA-N 426.333 4.888 0 1 IJAF CCOC(=O)[C@H](Cc1ccccc1)[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587794784 GOGILWKOMRRZGV-SDYXESRWSA-N 434.349 4.760 0 1 IJAF Cc1nn2c3ccccc3n(C)c2c1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587798364 VESALOLTACUJLQ-AMXDTQDGSA-N 441.348 4.834 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)([C@H]2CC[C@@H](C(=O)O)C2)N1 587826359 KNKZZDZLCUIBPB-HMVOWMFESA-N 432.333 4.867 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(COc2ccc3ccc(=O)oc3c2)N1 587838461 BNMSBNBBZLQAFH-QKVFXAPYSA-N 432.289 4.523 0 1 IJAF CCCCC(=O)Nc1ccc(C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)cc1 587867535 IOLNSQOAZRVHSC-UHFFFAOYSA-N 446.429 4.790 0 1 IJAF COc1ccc2c(c1OC)[C@H](c1ccc([C@@H]3C[C@H]3C)o1)N(C(=O)c1ccccc1N)CC2 963138475 IXIYRSSNKDKASQ-RGNVDHMSSA-N 432.520 4.790 0 1 IJAF COc1ccc(NC(=O)c2ccc(-c3cccc(N4CCOCC4)c3)cc2O)cc1Cl 1857602467 SFKZRBGMZHJTAG-UHFFFAOYSA-N 438.911 4.810 0 1 IJAF CCc1nc2c(OCc3ccc(OC)cc3)cccn2c1N(C)C(=O)c1ccc(OC)cc1 61895393 QWPLEFBPPMJFGV-UHFFFAOYSA-N 445.519 4.770 0 3 IJAF O=C(N[C@H]1CCCC[C@@H]1O)c1c(-c2ccc(F)cc2)noc1-c1c(F)cccc1Cl 776823 DOYWWDVONFINCH-IRXDYDNUSA-N 432.854 4.974 0 1 IJAF COc1ccccc1CNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(Cl)cc1F 4054000 GVJKMXYOPVVSCV-JTHBVZDNSA-N 438.886 4.896 0 1 IJAF FC(F)(F)Oc1cccc(Nc2nnc(-c3ccncc3CCc3ccncc3)o2)c1 14946599 WJXBQYDWJOKVFV-UHFFFAOYSA-N 427.386 4.954 0 1 IJAF Cc1cc(C(=O)Nc2ccc(C(=N)N3CCC3)cc2F)n(-c2cc3ccccc3cc2F)n1 28236128 QOOHZKNFUNSLBV-UHFFFAOYSA-N 445.473 4.895 0 1 IJAF CCN(Cc1ccccc1)c1cc(C(F)(F)F)nc(-c2ccc(S(C)(=O)=O)cc2)n1 29131744 FTBIAXPXRHAXSS-UHFFFAOYSA-N 435.471 4.592 0 1 IJAF C[C@H]([C@@H](c1ccc2cc(OCC3(C(=O)O)CCCCC3)ccc2c1)n1ccnc1)N(C)C 34565910 VZAYORFJMPOFKB-DVECYGJZSA-N 435.568 4.990 0 1 IJAF CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CC2CCOCC2)cc1 40892399 JGHRNJBYOYKUKA-UHFFFAOYSA-N 449.595 4.934 0 1 IJAF CC(C)[C@H](CO)Nc1nc(Nc2ccc(-c3ccncc3)cc2)c2ncn(C(C)C)c2n1 40895013 MJXBXQVFBATTQW-FQEVSTJZSA-N 431.544 4.642 0 1 IJAF NC(=O)c1c(C(F)(F)F)cc(-c2ccccc2)c2c1N=C(c1cccs1)N1CCN=C21 64448833 BSUXLRUNOLKETN-UHFFFAOYSA-N 440.450 4.687 0 1 IJAF O=C(c1ccc(-c2ccccn2)s1)N1N=C(c2cccnc2)C[C@H]1c1cccc(O)c1 71333939 GHOQOHDGWGIYSZ-NRFANRHFSA-N 426.501 4.902 0 1 IJAF COc1ccccc1OCCNC[C@@H](O)CCCOc1ccc2[nH]c3ccccc3c2c1 96939490 DTPPMVUMIALFQL-IBGZPJMESA-N 434.536 4.518 0 1 IJAF C[C@H](CO)CCC(=O)[C@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118928395 GDKGOXUWEBGZBY-FTGZJIRPSA-N 430.629 4.719 0 1 IJAF endogenous,in-man COc1cc(Br)cc(C=O)c1OCc1nc2cc(Cl)c(F)c(F)c2[nH]1 586980476 RYJCAJZCWYRYQQ-UHFFFAOYSA-N 431.620 4.657 0 1 IJAF O=C1Oc2ccccc2C(=O)[C@@H]1[C@H](c1ccccc1)[C@@H](O)c1cc2c3c(cccc3n1)CC2 587216866 OZWZBFGRKYQXDL-KLJDGLGGSA-N 435.479 4.569 0 1 IJAF CCCCCOc1cc2nc(CCNC(=O)Cc3ccccc3)[nH]c2cc1Br 587228102 FVMDSPZBFQOMGS-UHFFFAOYSA-N 444.373 4.796 0 1 IJAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587229420 AREXDAKCQLNIHV-NEPJUHHUSA-N 437.384 4.637 0 1 IJAF COC(=O)[C@@]12C[C@H]3C[C@@H](C1)[C@]1(Oc4cc(O)ccc4C(=O)[C@H]1c1ccc(F)cc1)[C@H](C3)C2 587348982 IAJQCAKBLNXGQL-FCOBFOQPSA-N 436.479 4.628 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(OCC(=O)Nc3ccc(Cl)cc3)cc1)O2 587380197 QPWUYMYOUSCQSO-QFIPXVFZSA-N 436.895 4.955 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1c(Br)cnn1[C@H]1CCCCO1)CC2=O 587457616 LIQNCSCGIKYDEU-ZWKOTPCHSA-N 435.318 4.709 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(Cc3cccc(Br)c3C2)N1 587682767 NJKFEVCRZFHJRX-XTZNXHDOSA-N 425.139 4.879 0 1 IJAF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(Cl)c1OC(C)=O 587696899 UWMGVUJPBUORMN-NIVTXAMTSA-N 442.712 4.799 0 1 IJAF COc1ccc2c(c1)OC1=C[C@@]3(C=CC1=N2)N[C@H](C)Cc1ccc(F)c(Br)c13 587791788 GUPARCSLSDLFSI-VERVWZFWSA-N 441.300 4.945 0 1 IJAF Cc1c([C@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)c(C)n(-c2ccc(N(C)C)cc2)c1C 963019097 DPRPDOKSOFBWEL-PPHZAIPVSA-N 428.580 4.611 0 1 IJAF Cc1ccc2c(c1)[C@]1(CC23CCN(C(=O)OC(C)(C)C)CC3)NCCc2c(C)ccnc21 963073100 PBVYWRMCICPSHY-MHZLTWQESA-N 433.596 4.760 0 1 IJAF COC(=O)Cc1ccc2c(c1)[C@]1(c3ccc(F)cc3C[C@H]3CCCN31)c1ccccc1OC2 963118242 ZCKOKLRSFCOKLD-DFHRPNOPSA-N 443.518 4.746 0 1 IJAF COc1cc2c(cc1OC)[C@]1(CC[C@@H](OC(C)(C)C)C1)N(C(=O)c1ccccc1N)CC2 963159032 PALDLJYNYKGLHG-WXTAPIANSA-N 438.568 4.547 0 1 IJAF Cc1ccc(C)c(-c2nc3ccccn3c2[C@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c1 963227294 GUBVCBCJLFIZRD-OZXSUGGESA-N 448.526 4.855 0 1 IJAF CCCCN(CCCN)C[C@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 1857543583 PFKKWCRZZTXPFN-INIZCTEOSA-N 437.428 4.757 0 1 IJAF C[C@@H](C(=O)Nc1ccc(Oc2cccc(Cl)c2)c(S(N)(=O)=O)c1)c1ccccc1 1857570036 QEACKKQHBTVOBS-CQSZACIVSA-N 430.913 4.522 0 1 IJAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CCC5=C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]1[C@@H]2C 2356458755 RXCLXOHQWLORQY-UPKDIKHDSA-N 428.613 4.893 0 1 IJAF Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3cc(F)ccc3C(=O)N12 61959436 FDTMRUICLWMEGO-MBPYSEENSA-N 442.490 4.834 0 3 IJAF O=C(Nc1ccc(-c2ccc(NC(=O)[C@H]3CN4CCC3CC4)cc2)cc1)NC1CCCC1 6745745 IEGHTUHBRDLAEZ-DEOSSOPVSA-N 432.568 4.698 0 1 IJAF O=[S@@](Cc1cc(OCc2ccc(C(F)(F)F)cc2)ccn1)c1nc2cscc2[nH]1 13448771 OHBGPJICBZJSJW-GDLZYMKVSA-N 437.468 4.925 0 1 IJAF Cc1c(O)cc2c(c1O)C(=O)[C@H](c1cc3c(cc1O)O[C@]1(C)CC[C@@H]4[C@H]1[C@@H]3C4(C)C)CO2 14963719 UVHLXFVVOMQROE-ZGLHFSSKSA-N 436.504 4.771 0 1 IJAF biogenic CC(C)(Oc1ccc(F)cc1)[C@@H]1OC[C@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27762028 GIBSMNWSGDDKDB-LPYYDSJASA-N 429.488 4.920 0 1 IJAF COc1ccc(CCc2cc3c(Nc4cccc(Br)c4)nc(N)nc3[nH]2)cc1 40943057 DDJCWGVPCKUJIU-UHFFFAOYSA-N 438.329 4.840 0 1 IJAF O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(c2nc(-c3nccc4ccccc34)no2)CC1 43059896 HRCSHGYOQCEMTF-YADHBBJMSA-N 439.519 4.730 0 1 IJAF COc1ccc(-c2nc3c(NCc4ccc(Cl)cc4)ncnc3n2C[C@@H]2CCCO2)cc1 82184790 RHLCRNOVAJNZGD-FQEVSTJZSA-N 449.942 4.946 0 1 IJAF O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2cccc(C(=O)O)c2)CC1 101108350 JFDGQMFABFYUOL-FZNQNYSPSA-N 438.402 4.795 0 1 IJAF CC(C)Oc1cc([C@@H](c2ccc(C(C)(C)O)nc2)c2ccc(=O)[nH]c2)ccc1OC(F)F 169729113 HNNZHBUCQUZFCY-QFIPXVFZSA-N 444.478 4.566 0 1 IJAF Cc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)NC(C)C)cc1 205725438 WGYSHYNPQBVCRE-UHFFFAOYSA-N 431.941 4.782 0 1 IJAF Nc1nccn2c1c(-c1ccc(Oc3ccccc3)cc1)nc2[C@H]1CC[C@H](C(N)=O)CC1 261183444 WPNCSBVQBCQRAA-IYARVYRRSA-N 427.508 4.530 0 1 IJAF Sc1nc(S)c2nc(-c3ccccc3OCc3ccc(Br)cc3)[nH]c2n1 586998923 SGBSZDBMFCIWHB-UHFFFAOYSA-N 445.367 4.939 0 1 IJAF O=C(O)c1ccc(C(F)(F)F)cc1-c1nc2ccc(I)cc2[nH]1 587109303 LTHQAJZSMBOXMN-UHFFFAOYSA-N 432.139 4.552 0 1 IJAF O=C(CSCc1nc2cc(C(F)(F)F)ncc2[nH]1)Nc1ccc(C(F)(F)F)cc1 587114779 ZDMGAYXJJRLWTF-UHFFFAOYSA-N 434.365 4.867 0 1 IJAF COCCn1cc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587577614 OEPZBTTWONZHGX-ZEQKJWHPSA-N 429.472 4.870 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1cc(Cl)c(Cl)cc12 587703445 YSZPTCLXHRLXGK-IWEMQMMOSA-N 430.104 4.625 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2ccccn2)(C(F)(F)F)N1 587707317 SYAGJBUQVXQECP-BTDLBPIBSA-N 431.227 4.548 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(C(F)(F)F)Oc3ccc(N)cc32)N1 587716114 CPLXLFOBCPIUNV-YYSFKGJASA-N 443.238 4.787 0 1 IJAF COc1cccc(C(=O)C[C@@]2(C(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587719803 LTOADFJYXNBMAL-BIBXISHDSA-N 442.275 4.864 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC=C2I)N1 587730128 FNPXJWYZPGPHPR-BJOHPYRUSA-N 436.106 4.821 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(C(=O)OC(C)(C)C)C[C@H]2C)N1 587762559 SVRSXXYHVTTYGG-VFGMZZLHSA-N 427.358 4.595 0 1 IJAF COc1ccc2cc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(OC)nc2c1 587778350 MFYIYGHZLVRXNP-YBTHPKLGSA-N 431.305 4.777 0 1 IJAF CC[C@@]1(Cc2nc3cc(C(=O)OC)cc(Br)c3[nH]2)CC(=O)c2ccccc2C1 587961178 QBLLFLJTSVAVFB-QFIPXVFZSA-N 441.325 4.880 0 1 IJAF O=C(N[C@H]1CN2CCC1CC2)c1cc(C(=O)c2ccc(-c3ccccc3)cc2)n2ccccc12 653718346 IYOBPOZETSDIBY-VWLOTQADSA-N 449.554 4.661 0 1 IJAF Cc1c(F)ccc2c1[C@@](c1c[nH]c(C(=O)NC3CCCC3)c1)(c1ccccc1F)NCC2 962375654 OIHMHJCYXJPPOC-AREMUKBSSA-N 435.518 4.711 0 1 IJAF COc1ccc([C@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)c(Br)c1O 962705110 JJLAFTYFNMMBEO-CWTRNNRKSA-N 438.362 4.755 0 1 IJAF Cc1cc2c(cc1O)[C@@](CCSc1ccc(F)cc1)(c1cccs1)N[C@H](C(=O)O)C2 963487954 FPIOLTMHHQVFBG-CVDCTZTESA-N 443.565 4.926 0 1 IJAF CCOC(=O)CC[C@]1(c2ccc3ccccc3c2)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963639355 UZXLKDKSBWRWHP-XRHLQHRESA-N 433.548 4.978 0 1 IJAF O=C1[C@H](N2CC[C@H](c3ccc(O)cc3)[C@@H](F)C2)CCN1Cc1ccc(Cl)c(Cl)c1 1772633206 JHGABUJRIZEJET-JRGCBEDISA-N 437.342 4.628 0 1 IJAF Cc1nn(-c2ccccc2)c(-n2ccnc2)c1[C@H]1CC(c2ccc(Br)cc2)=NN1 1857576622 BLAUNTSFVSRWPA-HXUWFJFHSA-N 447.340 4.568 0 1 IJAF Cc1cnc(Nc2ccc(S(C)(=O)=O)cc2)nc1Nc1nc2ccc(Cl)cc2s1 1857591982 PTWVZIBHBAPZIB-UHFFFAOYSA-N 445.957 4.939 0 1 IJAF CCCCN1CC(=O)N2C[C@@H](c3ccc(Cl)cc3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2130656 TVKYAQJUIQZBQP-UQBPGWFLSA-N 435.955 4.653 0 1 IJAF biogenic CCCCC[C@@H](CC)COC(=O)C[C@@H](C(=O)OC[C@@H](CC)CCCC)S(=O)(=O)O 3830719 DLCUIMBBDXFXRB-OTWHNJEPSA-N 436.611 4.542 0 1 IJAF COc1ccc(N2C(=O)[C@H]3Cc4c([nH]c5ccccc45)[C@@H](c4cccc(C)c4)N3C2=O)cc1 15955866 SKPJULCXIVISIG-ILBGXUMGSA-N 437.499 4.968 0 1 IJAF biogenic COc1cccc2c(C(=O)N[C@@H]3C(C)(C)[C@H]4CC[C@]3(C)C4)c(C)n(CCN3CCCC3)c12 26404805 JNOBXWYKDSWKHL-DNKZPPIMSA-N 437.628 4.999 0 1 IJAF CS(=O)(=O)c1ccc(-c2sc3nc(C(F)(F)F)nn3c2-c2cccc(F)c2)cc1 27709509 URVFTJFHMOWIBI-UHFFFAOYSA-N 441.431 4.686 0 1 IJAF CCOC(=O)[C@@H](C(=O)O)[C@@H]1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)ccc21 28565949 WJKHDMILMYVVAG-FYYLOGMGSA-N 449.503 4.565 0 1 IJAF COc1cc(C(=O)O)ccc1-c1ccc(CCNC[C@H](O)c2cccc(Cl)c2)cc1 29131996 IMKLPAKQJLGLLO-QFIPXVFZSA-N 425.912 4.580 0 1 IJAF CCCc1ccc(C2=CCN(CCOc3ccc(C[C@H](OCC)C(=O)O)cc3)CC2)cc1 45495821 HTOLVGPPGULDBD-SANMLTNESA-N 437.580 4.839 0 1 IJAF Cc1ccc(-c2nc3c(NCc4ccccc4C)ncnc3n2CCN2CCCCC2)o1 82180301 IOONCUPAAGYGKO-UHFFFAOYSA-N 430.556 4.801 0 1 IJAF Cc1c(C(=O)NCCOc2ccccc2)cnc2c(-c3ccc(C(C)(C)C)cc3)cnn12 84725569 ISCQIBYJJVAECC-UHFFFAOYSA-N 428.536 4.811 0 1 IJAF O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCOC2)c1ccccc1C(F)(F)F 95561717 ULSNREWBZRGBEL-UHFFFAOYSA-N 438.471 4.718 0 1 IJAF O=C(Nc1ccccc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2Cc1ccccc1Cl 95894566 IMBONEHMXAVFKI-RBZQAINGSA-N 433.939 4.721 0 1 IJAF O=c1nc(-c2ccccc2)c2oc3ccc(Cl)cc3c2n1CCN1CCC(F)(F)C1 96909997 WLVOIORRNZPPRM-UHFFFAOYSA-N 429.854 4.804 0 1 IJAF CCN(c1cc(C(=O)N[C@H](C)c2cnccn2)cc(-c2ccc(C)cc2)c1)c1cnccn1 144102452 DPIQLPGIJVWHPW-LJQANCHMSA-N 438.535 4.891 0 1 IJAF Fc1ccc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c2c1Br 586968588 AYIAFFDYERVFKH-UHFFFAOYSA-N 449.261 4.536 0 1 IJAF CC(=O)N[C@H](Cc1nc2cc(Cl)c(F)c(F)c2[nH]1)c1ccc(Br)cc1 586986020 UKTODGQLOCTKBF-GFCCVEGCSA-N 428.664 4.677 0 1 IJAF Cc1nc(COc2cccc(-c3nc4[nH]c(Cl)nc(C(F)(F)F)c-4n3)c2)cs1 587020388 QSQROOZPOKWUSU-UHFFFAOYSA-N 425.823 4.988 0 1 IJAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3cc4c(cc3[nH]1)OCCCO4)N2 587030387 DDCUUKSSHXAYRW-UWONZBIMSA-N 442.566 4.851 0 1 IJAF CC1=C(c2ccc3nc(CSCc4cccc(OC(F)(F)F)c4)[nH]c3c2)NNC(=O)C1 587124354 VZFJPMOTUUHECG-UHFFFAOYSA-N 448.470 4.650 0 1 IJAF CCOC(=O)c1nocc1[C@]1(c2ccc(F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587510002 UCPGGLSFFSTEHO-RUZDIDTESA-N 435.451 4.778 0 1 IJAF CC(C)(C)OC(=O)NC[C@H](Cc1cccnc1)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587513431 SKFGZLDSVFZYLG-WMZHIEFXSA-N 436.552 4.678 0 1 IJAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)[C@H](c1ccccc1)Oc1cc(O)cc(O)c12 587529947 ADTFPPPAFKTROP-RPLLCQBOSA-N 442.467 4.540 0 1 IJAF CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1C[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587596016 QQDVVLAWYWZAGW-OHGZEBCBSA-N 437.492 4.512 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2cccnc2C(=O)O)N1 587770986 LNGULDRUSXAQAH-XMHCIUCPSA-N 441.300 4.508 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3nc(-c4cccnc4)ncc32)N1 587778236 LSFREOZEQFHTDR-XMHCIUCPSA-N 439.332 4.554 0 1 IJAF COC(=O)C[C@@]1(c2c(C)cc(C)cc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587810022 SPWBWLPKYLFWNX-NYHFZMIOSA-N 434.349 4.854 0 1 IJAF COC(=O)CCC[C@]1(c2cccs2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587848911 PUHJLUOXAGFXLB-BUXKBTBVSA-N 426.351 4.771 0 1 IJAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@H](c2ccc(COc3cc(Cl)ccc3Cl)o2)N1 962899049 OAKYKCGHGARCSF-FXAWDEMLSA-N 436.266 4.993 0 1 IJAF Fc1cc([C@@]2(c3ccc(CN4CCC4)cc3)NCCc3nc4ccccn4c32)ccc1Cl 962980054 BNPGMWVHSMAFLG-AREMUKBSSA-N 446.957 4.770 0 1 IJAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](c2ccc(Cl)cc2)(c2ccccn2)N1 962981638 VIXMFYXVXUAVKY-IIBYNOLFSA-N 435.257 4.557 0 1 IJAF COc1cccc2c3c(cnc12)CCN[C@@]3(c1c(C)cccc1C)[C@@H]1CCC[C@H]1C(=O)O 963038207 RRQOEHVOLZVIPW-YOPMBXEFSA-N 430.548 4.750 0 1 IJAF CC(C)(C)OC(=O)NC[C@@H](Cc1cccnc1)[C@@H]1NCCc2c(Cl)cc(Cl)cc21 963115195 UUPUJIAKTQCATO-QRWLVFNGSA-N 436.383 4.959 0 1 IJAF Cc1c(O)ccc2c1[C@]1(C=C3CC[C@@H]4[C@H](CC[C@]5(C)C(=O)CC[C@H]45)[C@@H]3CC1)N[C@H](C(=O)O)C2 963474648 XELHSOAJABLMRV-NNVSMWRBSA-N 449.591 4.637 0 1 IJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2c1cnc2ccccc2n1 963863595 ZYJNOIWHFCDJCZ-HXOBKFHXSA-N 433.508 4.664 0 1 IJAF CCOC(=O)C1=C2CCCN2C(c2ncc(F)cc2F)=N[C@H]1c1ccc(F)cc1Cl 1857746115 SVYNCXSKOJFLBE-SFHVURJKSA-N 435.833 4.567 0 1 IJAF CC(C)[C@@H](C)C=C[C@@](C)(O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@@H]1C[C@H]3O 2356830063 JDUNNTURBRKDMF-BEHKSBJDSA-N 446.672 4.755 0 1 IJAF C[C@@H](NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccsc1)c1ccc(F)cc1 769646 RWMIKVKKGGELHD-AECOYVPUSA-N 437.540 4.922 0 1 IJAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@H]1C(=O)NCCc1ccc(F)cc1 770499 WZBXFNUVEPNANB-UKILVPOCSA-N 432.495 4.675 0 1 IJAF CC1(C)CCC[C@]2(C)[C@H]3Cc4occc4[C@@](C)(O)[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@@]12O 14884035 AJGZFQDMKBTWTH-GGUBNDNLSA-N 438.564 4.852 0 1 IJAF biogenic,in-vitro CC(=O)Nc1ccc(C2(c3ccc(NC(C)=O)cc3)C(=O)Nc3c2ccc(Cl)c3C)cc1 28883960 OMMBSVBYABWIBP-UHFFFAOYSA-N 447.922 4.852 0 1 IJAF O=C1[C@@H]2CN(C(=O)Nc3ccccc3)[C@@H](c3ccc(Cl)cc3)[C@@H]2C(=O)N1c1ccccc1 45303349 UKYOYMVRPBFSOZ-VSKRKVRLSA-N 445.906 4.735 0 1 IJAF C[C@H]1CN(c2nnc(-c3ccc(F)cc3)c3ccccc23)CCN1C(=O)c1ccccc1 49037414 PVYKZONRWRBEFD-SFHVURJKSA-N 426.495 4.787 0 1 IJAF COc1cccc(Oc2ccc(CN3C(=O)C(=O)c4cc(OC(F)(F)F)ccc43)cc2)n1 64540980 VYEDGEPKYUNSFK-UHFFFAOYSA-N 444.365 4.511 0 1 IJAF CC(C)c1c(OC[C@@H](O)CN2CCN(C)CC2)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C 73198203 HXBWRNYGCCWTLO-HPKXWHFBSA-N 442.688 4.827 0 1 IJAF CC(C)(C)Cc1nc2c(NCCCc3ccccc3)ncnc2n1CCN1CCCCC1 82180084 VXOJNNAQUOPTQE-UHFFFAOYSA-N 434.632 4.946 0 1 IJAF NCc1ccc(C(=O)Nc2ccncc2)cc1-c1cccc(C(=O)OCc2ccccc2)c1 96286484 NYQIHQFOOXJUQJ-UHFFFAOYSA-N 437.499 4.817 0 1 IJAF O=c1[nH]c(=O)c(Cc2cccc(C(F)(F)F)n2)c([C@H]2CC[C@@H](c3ccccc3)CC2)[nH]1 101598372 PRHJSEQMUSWYNO-WKILWMFISA-N 429.442 4.509 0 1 IJAF COc1cc([C@H]2/C(=C(\O)OC(C)C)C(C)=Nc3nc4ccccc4n32)cc(OC)c1OC 103657818 GZAZINBZQBBSAD-ZEZKVYLTSA-N 437.496 4.952 0 1 IJAF COc1c(F)ccc(F)c1[C@@H]1C[C@H](Cl)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 166325884 STUWHRFVRUSMGP-WFASDCNBSA-N 435.776 4.953 0 1 IJAF O=C(Cn1c(CCNC(=O)c2ccccc2)nc2ccccc21)Nc1ccc2ccccc2c1 299834512 YLBANGJMLFRXPC-UHFFFAOYSA-N 448.526 4.801 0 1 IJAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3cc(Br)cc(Cl)c3[nH]2)c1 586930720 PUPJMSFFAXPKGF-UHFFFAOYSA-N 442.766 4.676 0 1 IJAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc3c(c2[nH]1)CCCC3 586939082 YAZPDHSZVVKHDV-FQEVSTJZSA-N 443.638 4.831 0 1 IJAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4ccc(SC(F)(F)F)cc4[nH]3)cc12 587038426 SUWYTAVSVNYOTR-VIFPVBQESA-N 439.488 4.922 0 1 IJAF CN(C)S(=O)(=O)c1cccc2[nH]c(-c3ccc(COc4ccccc4Cl)cc3)nc12 587065122 UGXQQKFKAJOSOH-UHFFFAOYSA-N 441.940 4.713 0 1 IJAF O=C(c1ccc(F)cc1)c1ccccc1-c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587163206 MHDLWWXAQGKLBU-UHFFFAOYSA-N 439.450 4.659 0 1 IJAF O=S(=O)(Nc1cc(-c2nc3cc4cn[nH]c4cc3[nH]2)ccc1Cl)c1ccc(F)cc1 587170690 FNCIQAZERFSRFQ-UHFFFAOYSA-N 441.875 4.700 0 1 IJAF CCOC(=O)C[C@]1(c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587331472 HIOQEDLYVUJYKM-ILBGXUMGSA-N 438.426 4.878 0 1 IJAF Cn1ccc([C@]2(c3ccc(F)cc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)n1 587332704 JRPZVDPTFAXEBR-NOZRDPDXSA-N 432.426 4.707 0 1 IJAF Cc1nc2nc(O)nc(O)c2cc1Cc1c(C)nc2ccc(Br)cc2c1Cl 587367512 XIBLAEBWDVYPNQ-UHFFFAOYSA-N 445.704 4.608 0 1 IJAF CCOc1ccc([C@@H]2Oc3ccccc3[C@]3(CC(=O)c4cc(C)cc(N)c4O3)C2=O)cc1 587412295 MSOLPHDBHDSWOP-JYFHCDHNSA-N 429.472 4.539 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1ccc(OCCN4CCCCC4)c(Cl)c1)[C@@H](C2)C3=O 587421670 WGYPPMVBFGOXEP-UUOWRZLLSA-N 427.928 4.702 0 1 IJAF CCOc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1O[C@H](C)C(=O)N(C)C 587503024 HABSLPXWSRSUMU-MWTRTKDXSA-N 437.536 4.526 0 1 IJAF Cc1ccc(S(=O)(=O)n2ccc([C@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)c2)cc1 587531776 JMOAKFGLYJDKBE-VWLOTQADSA-N 435.545 4.793 0 1 IJAF COc1cc(Br)c(O)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587540697 QOOSAKVAENLVCO-UWJYYQICSA-N 443.249 4.572 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1CCc1cncc(Br)c1 587548429 ULXXCIDEALTODV-HKUYNNGSSA-N 426.266 4.513 0 1 IJAF CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587577697 LHFUMEJMAKMTEK-KHCICDEESA-N 425.481 4.560 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCOc3cc(Br)ccc32)N1 587684807 POVRSNBDMXIYEQ-YPMLDQLKSA-N 441.138 4.911 0 1 IJAF Cc1ccc([C@@]2(CC(=O)C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)o1 587701283 CFLIFDCFYBAUSQ-HUTHGQBESA-N 434.227 4.789 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(-c3ccc(F)c(Cl)c3)nn2)N1 587719650 QEXBOUBCIQQNPC-NIVTXAMTSA-N 439.691 4.585 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1cccc(N)c12 587748320 WFWLIRSCDDQCDD-SPSFWMDKSA-N 437.312 4.541 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC[C@H]3CN(Cc4ccccc4)C[C@H]32)N1 587777206 ZQSCDUUHOYZFLQ-MUXOPTKESA-N 429.377 4.860 0 1 IJAF CCCCS(=O)(=O)c1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587849751 NNPYGOJQQLJBKH-RNODOKPDSA-N 440.378 4.786 0 1 IJAF COC(=O)c1ccccc1-c1c2ccoc2c(OCCN2CCCCC2)c2oc(=O)ccc12 653769886 BEUDUUUANLHQIE-UHFFFAOYSA-N 447.487 4.858 0 1 IJAF C[C@H]1CN(C(=O)c2cc3ccccc3o2)CCN1C(=O)Nc1ccccc1Br 653822694 SQLDKAUKTRJIBP-AWEZNQCLSA-N 442.313 4.574 0 1 IJAF CC(C)NC(=O)c1cccc2nc(-c3ccc(COC(=O)Cc4ccc(O)cc4)cc3)oc12 653831402 RMJYDHCPOKPMQZ-UHFFFAOYSA-N 444.487 4.625 0 1 IJAF Fc1nc(N2CCCC2)ccc1[C@@H]1c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962643739 VUMHFJJLJZSXMC-NVQXNPDNSA-N 428.555 4.657 0 1 IJAF COc1cccc2cc3c(nc12)[C@@](c1c[nH]c2ncc(Br)cc12)(C1CC1)NCC3 963060820 XFEVQWDMQNBIGO-QHCPKHFHSA-N 449.352 4.682 0 1 IJAF Cc1ccnc2c1CCN[C@@]2(c1cc(C(=O)Cc2ccccc2)c[nH]1)C(Cl)(Cl)Cl 963070959 IGCPBUYYVPLZLR-OAQYLSRUSA-N 448.781 4.903 0 1 IJAF Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CCC[C@@H](N)C3)nc2)c1 1772657101 AHTDLYLQHQYRSM-QGZVFWFLSA-N 428.462 4.537 0 1 IJAF C[C@H](Cc1ccc(OCc2ccc(Br)c(Cl)c2)cc1)N(C)CC(=O)O 1857651094 OGOQEICEFBFLHQ-CYBMUJFWSA-N 426.738 4.629 0 1 IJAF C[C@H]1[C@@H]2[C@@H](C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12CC[C@@H](C)CO2 2356487324 WWHAXDOZLPIUEY-DYLJWHDSSA-N 430.629 4.829 0 1 IJAF CC(=CCN1CN(C)c2ncnc(N)c21)CC[C@@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C 2356866999 VQGWWPUXHLIBOV-JZKJUIAGSA-N 441.664 4.993 0 1 IJAF COc1ccc(C(=O)[C@@H]2CCCN(Cc3cccn3-c3ccc(Cl)cn3)C2)c(OC)c1 12572555 VMPRULWEVWCPNB-QGZVFWFLSA-N 439.943 4.638 0 3 IJAF COc1ccc(-c2noc(-c3ccoc3)c2C(=O)NCc2cccc(OC)c2OC)cc1 774159 OPVYHTFWJYWTCG-UHFFFAOYSA-N 434.448 4.557 0 1 IJAF CC(C)c1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4207159 LUUCHGBTJYFPDB-GBAAUQCPSA-N 440.971 4.975 0 1 IJAF O=C(Cc1ccc(Cl)c(Cl)c1)N1CCC2(C[C@H]1CN1CCCC1)SCCS2 13449255 SGEUQNMYMXIUJI-INIZCTEOSA-N 445.481 4.799 0 1 IJAF COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccc(C)cc1 13676647 HSFCJJXHMJXZAX-UHFFFAOYSA-N 437.536 4.639 0 1 IJAF COc1cc2c(c(O)c1CC=C(C)C)C(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)O2 14648304 ZRRIYQXQQBEZOK-QGZVFWFLSA-N 428.481 4.642 0 1 IJAF endogenous,in-man COc1cc2oc3ccccc3c2cc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)CN2C1=O 16031452 UARWBYGRPWWZOD-OAQYLSRUSA-N 437.455 4.969 0 1 IJAF biogenic COc1ccc2cc(C3=C[C@H](c4ccc(Br)cc4)N4N=CNC4=N3)ccc2c1 20754379 BZBXIUUNKOTTHA-OAQYLSRUSA-N 433.309 4.911 0 1 IJAF O=C(Nc1ccccc1NC(=O)[C@H]1C=CCCC1)OCC1CCN(c2ccncc2)CC1 28525734 OBOLHOQXDXDZIH-FQEVSTJZSA-N 434.540 4.842 0 1 IJAF CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@@H]1CCc2c(cccc2OC)C1 28767008 HJJWUVFFECFTCW-OAQYLSRUSA-N 441.568 4.529 0 1 IJAF COc1ccc(C(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@H]4[C@H](C)C(=O)O[C@@H]4[C@@H]2[C@H]3C)cc1 33886796 FSLWIQWUZSYLBI-QPXBORFYSA-N 440.565 4.658 0 1 IJAF C[C@@H](CCCCCOCCc1ccccc1)NCCc1ccc(O)c2[nH]c(=O)sc12 40698691 XFRSYMLGHQXUTC-SFHVURJKSA-N 428.598 4.636 0 1 IJAF O[C@@H]1C[C@H](c2ccccc2)N(Cc2cccs2)C[C@H]1n1cc(-c2ccc(F)cc2)nn1 72138236 CWIDKNYRKVJIET-WXFUMESZSA-N 434.540 4.695 0 1 IJAF O=C(O)CN1C(=O)S/C(=C\c2ccc(/C=C/c3ccc(C(F)(F)F)cc3)cc2)C1=O 72170734 KKTXNFSGBYIOGC-LPZQWGDKSA-N 433.407 4.997 0 1 IJAF O=C1Cc2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3)nc2-c2ccc(Cl)cc2N1 82152741 FFZVYDXVTYFQQL-UHFFFAOYSA-N 447.926 4.708 0 1 IJAF CCOC(=O)[C@@]1(C)C(c2ccccc2)(c2ccccc2)[C@]12C(=O)N(c1ccccc1)N=C2C 95556253 PULZNJGOXPOSFT-KAYWLYCHSA-N 438.527 4.965 0 1 IJAF CNC(=O)c1cc(Sc2ccc(NC(=S)Nc3ccc(F)c(F)c3)cc2)ccn1 98083661 KUCHSGSZFQGUGI-UHFFFAOYSA-N 430.505 4.680 0 1 IJAF CCCCOCc1cc(-c2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2)no1 103202297 MSQIAOJHSRTFPW-UHFFFAOYSA-N 429.423 4.898 0 1 IJAF O=C(c1cccc(C(F)(F)F)c1)N1CCN2C(=O)c3ccccc3[C@]12c1ccc(F)cc1 103226494 KKHZJKYPKPPRFA-HSZRJFAPSA-N 440.396 4.657 0 1 IJAF O=C(O)c1nc2ccccc2n([C@@H]2C[C@@H]3CCC[C@H](C2)N3C2C3CCCC2CCC3)c1=O 114711755 HVVGCAGODOFDPL-DQXUHPMDSA-N 435.568 4.622 0 1 IJAF NC(=O)c1cccnc1COc1cc(-c2ccc(C3(N)CC3)c(Cl)c2)cc2ncccc12 147818624 HFVGRECDVIUAAZ-UHFFFAOYSA-N 444.922 4.576 0 1 IJAF COc1ccccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169694982 VHKPIPAKRFLIBJ-FGZHOGPDSA-N 431.488 4.844 0 1 IJAF O=C1[C@H]2CC=C[C@H]1C[C@H](c1nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]1)C2 586885703 NLNUVFGDGLSZQH-KKUMJFAQSA-N 441.940 4.656 0 1 IJAF CC(=O)N[C@@H](CSCc1ccccc1)c1nc2cc(Br)c(F)c(F)c2[nH]1 586973107 NVOUKUNHDOOINK-AWEZNQCLSA-N 440.313 4.714 0 1 IJAF Cc1ncc(-c2nc3cccc(I)c3[nH]2)c(C)c1Br 586979259 UMRBKKLVCRMOCN-UHFFFAOYSA-N 428.071 4.609 0 1 IJAF COc1cc2nc(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)[nH]c2cc1F 587008262 RQDRKEMSQIJXTK-UHFFFAOYSA-N 444.260 4.909 0 1 IJAF O=C(Nc1ccc(Cc2nc3ccc(Cl)nc3[nH]2)cc1)c1ccc(Br)o1 587008897 ZVEBTUBHDZSEOK-UHFFFAOYSA-N 431.677 4.810 0 1 IJAF NS(=O)(=O)c1cccc2nc(/C=C/c3ccc(OCc4cccc(Cl)c4)cc3)[nH]c12 587070516 JKHXHJDHXGMCOY-FMIVXFBMSA-N 439.924 4.613 0 1 IJAF CC(C)[C@@H](c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)N(C)C(=O)OCc1ccccc1 587198349 YYVKFKSFKWEONN-ZDUSSCGKSA-N 441.841 4.942 0 1 IJAF Cc1nc2cccc3c2c(c1[C@@H](c1ccccc1)[C@@H]1C(=O)Oc2ccc(O)cc2C1=O)CC3 587216162 UKTNBEUYUOOQGK-FTJBHMTQSA-N 435.479 4.897 0 1 IJAF O=C1c2ccc(O)cc2O[C@@](c2cccc(F)c2)(C2CCNCC2)[C@@H]1c1ccc(F)cc1 587339459 VZZGFFUNJBYKMT-AOYPEHQESA-N 435.470 4.924 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(CCCc3nn(-c4ccccc4)nc32)[C@@H]1c1ccc(F)cc1 587342626 OOLVMAPYHKJZEF-ZEQKJWHPSA-N 441.462 4.703 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](CC(=O)OCC)(c1ccc(Br)cc1)CC2=O 587457574 KSAJGYIOGMLBDN-QFIPXVFZSA-N 447.325 4.921 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cn2cc(Br)ccc2n1 587541898 DTGSXBKKENOGMY-RXVVDRJESA-N 437.249 4.505 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C=COc1ccc(Br)cc12 587548112 SAPVXUBSBBIAIA-UGKGYDQZSA-N 437.245 4.918 0 1 IJAF CCCc1noc(-c2cccnc2-n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)n1 587662030 WNRNEACIJDUKQI-UHFFFAOYSA-N 427.439 4.589 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCCN3CCCC3)cc2)N1 587766026 MFNOFLQVODXLNR-IVZQSRNASA-N 433.365 4.686 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CCc1ccc2c(c1)OCO2 587864617 NDUIEVFMTQVBLC-UHFFFAOYSA-N 432.398 4.969 0 1 IJAF CCN(CC)C(=O)CCNC1CCN(c2cccc(-c3cc4cc(F)ccc4[nH]3)c2)CC1 618011788 JRCYBHVBWDWXAL-UHFFFAOYSA-N 436.575 4.791 0 1 IJAF Cn1cccc1CN1CCc2sccc2[C@H]1c1cn2cccc(Br)c2n1 962377663 XJXXHYMXDUQJEP-IBGZPJMESA-N 427.371 4.645 0 1 IJAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2ccc(Sc3ccccn3)o2)N1 962705592 NVWGORSWJTYUNK-KBXCAEBGSA-N 438.402 4.672 0 1 IJAF COc1cccc2cc3c(nc12)[C@@H](c1cc(Cl)ccc1N1C[C@H](C)O[C@H](C)C1)NCC3 963058512 PLWZVDAFWTVQAT-ITNZAGEZSA-N 437.971 4.746 0 1 IJAF CCOc1cc([C@@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c(Cl)cc1OC(C)C 963229699 PRFYDPWTIMRELP-REWPJTCUSA-N 440.927 4.762 0 1 IJAF CC[C@H](c1ccc(OC)cc1OC)[C@@]1(CC)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963237791 USUZVYFVCSKSJH-UVWWXKGLSA-N 434.536 4.650 0 1 IJAF COc1ccc(CSc2nc3cc(OC)c(OC)cc3c(=O)n2Cc2ccccc2)cc1 1772589995 DXJCVNCXLZUHOO-UHFFFAOYSA-N 448.544 4.763 0 1 IJAF O=C(O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2ccc(Cl)cn2)CC1 1772644073 NJHXTGYUDKTEPO-QAQDUYKDSA-N 432.904 4.917 0 1 IJAF CN(Cc1ccccc1)C[C@@H](C(=O)c1ccc(Cl)cc1)n1cnc2ccccc2c1=O 1857758156 VIRSYWYTAKFHQH-QHCPKHFHSA-N 431.923 4.606 0 1 IJAF C[C@@H]1CO[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@H]2C)[C@H](O)C1 2356654669 GMAJJZGUZCJCQT-KZLAOOFOSA-N 430.629 4.685 0 1 IJAF CC(=O)Nc1cccc(-c2cc(NC(C)=O)c3ncc(-c4ccc(C(C)=O)cc4)n3c2)c1 61908579 ILALMUKABYAMHX-UHFFFAOYSA-N 426.476 4.788 0 3 IJAF CC(C)c1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H](C)CN(C)C)cc1 4054561 NAGKZPASFFPYPJ-JFJYTDJESA-N 427.976 4.622 0 1 IJAF O=C(NCCN1CCC(c2noc3cc(Cl)ccc23)CC1)c1nsc2ccccc12 13737874 SKJNVPGYOBEJTP-UHFFFAOYSA-N 440.956 4.700 0 1 IJAF O=C(O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)NCC12CC3CC(CC(C3)C1)C2 13755776 LJICKOHUCGTRKC-SFZFNBQMSA-N 441.571 4.927 0 1 IJAF CCC[C@@H](OC(=O)c1ccccc1)[C@H](COC(=O)c1ccccc1)NOc1ccccc1 26270231 CRZRBNLSYGYUHH-BJKOFHAPSA-N 433.504 4.821 0 1 IJAF CC(C)CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc3ccccc23)C1=O 26772052 XIEBXVRFXOBWTA-SHQCIBLASA-N 437.543 4.662 0 1 IJAF biogenic CCC[C@H](C)N1CCN([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C[C@@H]2O)CC1 40955460 WUAKXHXKLCJIQA-PLCXGIJZSA-N 446.720 4.536 0 1 IJAF O=S(=O)(NC[C@@H](c1ccccc1)N1CCCCCC1)c1cccc(C(F)(F)F)c1 64277734 VKTPJBOTXNXDRU-FQEVSTJZSA-N 426.504 4.601 0 1 IJAF CCCOC(=O)c1[nH]c(Br)c(-c2ccc(OC)c(OC)c2)c1Br 84757286 YFPHMHCBWUUMDW-UHFFFAOYSA-N 447.123 4.791 0 1 IJAF O=C(O)c1c(-c2ccc[nH]c2=O)c2c3ncsc3ccc2n1Cc1cc(F)ccc1F 95601473 OHKFYWKFGFZYHE-UHFFFAOYSA-N 437.427 4.631 0 1 IJAF Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(Cl)c2)cc1Cl 117316131 UTTLXXIMZXSJMQ-UHFFFAOYSA-N 445.759 4.860 0 1 IJAF C[C@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4C[C@@H](O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2 118936859 PZNPHSFXILSZTM-GFFAZKOXSA-N 432.645 4.765 0 1 IJAF endogenous,in-man Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(-c3ccccc3)nn2)cc1 169303803 GOMHIKKLHZCVNL-UHFFFAOYSA-N 444.516 4.505 0 1 IJAF C/C1=C/[C@H]2OC(=O)[C@@H](CN3CCN(C/C=C/c4ccccc4)CC3)[C@@H]2CC/C(C)=C/CC1 169364378 NGGNAVDCLZLCMJ-LCDWQCHTSA-N 434.624 4.942 0 1 IJAF COC(=O)CC(=O)OCC1=CCC[C@@H]2[C@@](C)(CC[C@@H]3CO[C@@H](OC)C3)[C@H](C)CC[C@@]12C 238770145 STRRPFSDPFRUPT-SVNJIZCLSA-N 436.589 4.661 0 1 IJAF Fc1cc2[nH]c([C@H](c3ccc(Br)cc3)N3CCCC3)nc2cc1-n1cccn1 586985236 LYXGGLYFBGJFRJ-FQEVSTJZSA-N 440.320 4.835 0 1 IJAF O=C(O)Cc1c(-c2ccc3c(c2)CCC(=O)N3)nc2cccc3c2c1-c1ccccc1C3=O 587107158 PYRLDVUCZZHVDC-UHFFFAOYSA-N 434.451 4.625 0 1 IJAF CCOC(=O)c1cnn(-c2ccc(-c3nc4cc(C)nc(C)c4[nH]3)cc2)c1C(F)(F)F 587114472 ASKNGUAATUITJL-UHFFFAOYSA-N 429.402 4.623 0 1 IJAF O=C(O)c1cccc2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)[nH]c12 587170419 BLQXPJRHNPNGNF-UHFFFAOYSA-N 445.859 4.521 0 1 IJAF CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3ccc(Br)c(O)c3[nH]2)c1 587200782 OMKBWCVZELCYMJ-UHFFFAOYSA-N 431.290 4.548 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(CCCC[C@H]2N2CCSCC2)[C@H]1c1ccc(F)cc1 587375904 VWLJDHHJLKNFSG-GPXNEJASSA-N 427.541 4.620 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1ccc(OCCN4CCCCC4)c(Cl)c1)[C@@H](C2)C3=O 587421666 WGYPPMVBFGOXEP-MHECFPHRSA-N 427.928 4.702 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](c1cccc(N)c1)(c1ccc3c(c1)OCCO3)CC2=O 587472749 MDTFDVXLLMUFAP-SANMLTNESA-N 431.488 4.607 0 1 IJAF Cc1c(O)cc2c(c1O)C(=O)c1ccccc1[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587532662 MTKRCMSJMGPTOL-MHZLTWQESA-N 426.468 4.738 0 1 IJAF Cn1cc(C(=O)c2ccccc2)cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576483 JETTXRSGVQKXQF-ATIYNZHBSA-N 425.440 4.665 0 1 IJAF C[C@]1(c2cnc3ccccc3c2C(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587589570 YGUPUBGBCRJSNQ-SQJMNOBHSA-N 427.412 4.516 0 1 IJAF CCOc1ccc(OCc2ccc(C(=O)n3ncc4ccc(Cl)cc4c3=O)cc2)cc1 587652073 KOYFCWBFERIBBC-UHFFFAOYSA-N 434.879 4.716 0 1 IJAF CCOC(=O)C[C@]1(c2ccc(F)c(F)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587724915 MLAUZJRFNMCXJH-PRWKNARSSA-N 442.275 4.597 0 1 IJAF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1-n1cnc(C)c1 587756112 QVYYNSBFPQDPCQ-QKVFXAPYSA-N 430.321 4.715 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H]3CN(C(=O)OC(C)(C)C)CC[C@H]32)N1 587776270 WHRPCPJXRQLHIU-NLNDQEADSA-N 439.369 4.595 0 1 IJAF COc1ccc(-c2nnc(-c3ccc4nc(-c5cc(C=O)ccc5OC)[nH]c4c3)o2)cc1 587787626 PGISPUMPSKGZAO-UHFFFAOYSA-N 426.432 4.777 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)Cc1cn2cc(C(F)(F)F)ccc2n1 587870548 CJQOXDSFRKQABK-UHFFFAOYSA-N 432.377 4.637 0 1 IJAF O=C(Nc1nc2ccc(CO)cc2n1[C@H]1CC[C@@H](CO)CC1)c1cccc(C(F)(F)F)c1 653747937 FZAQHOQVGPMYDL-UJKQEGAGSA-N 447.457 4.523 0 1 IJAF CC(C)(C)OC(=O)N[C@H](CSCCC(=O)NCc1cccnc1)CC1CCCCC1 653900923 GICQZGCVOHHRBI-FQEVSTJZSA-N 435.634 4.685 0 1 IJAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@H](c2ccc(COc3c(Cl)cccc3Cl)o2)N1 962925536 VRGSFAVRHRYOPQ-QFBILLFUSA-N 436.266 4.993 0 1 IJAF Cn1cc([C@@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c2c(C(=O)O)cccc21 962953186 ICHOXDJFDYLBNG-NRFANRHFSA-N 444.453 4.636 0 1 IJAF O=C1C=C(c2ccc(O)c(Br)c2)C(=Cc2ccc(O)c(Br)c2)O1 2356578708 CCHUHFRCENGAOV-UHFFFAOYSA-N 438.071 4.604 0 1 IJAF COc1c(C[C@@H](O)C(C)C)c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c12 2356680249 ANFWRPAEMFHYCI-OAQYLSRUSA-N 438.520 4.948 0 1 IJAF CC(=O)OC[C@@](C)(O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356708346 MBYFFXYPNVJEFW-RUUZEJTHSA-N 432.601 4.811 0 1 IJAF FC(F)(F)Oc1cccc(Nc2nnc(-c3cnccc3CCc3ccncc3)o2)c1 14946600 HZJASZWFBBZCMA-UHFFFAOYSA-N 427.386 4.954 0 1 IJAF CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2ccccc2)C1 34984672 ZTUYXANCGWZAKE-UHFFFAOYSA-N 428.576 4.780 0 1 IJAF O=C(N[C@@H]1C[C@H]1c1ccccc1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 43016260 YZQWPJWDFKAQSN-NZQKXSOJSA-N 439.519 4.730 0 1 IJAF Sc1nnc(Cc2nc(-c3ccccc3)no2)n1Cc1ccccc1-c1ccccc1 64527035 YMAVPWYILVPRCX-UHFFFAOYSA-N 425.517 4.923 0 1 IJAF O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1 66155282 OKLQUANCQYMFOA-ONEGZZNKSA-N 443.378 4.583 0 1 IJAF CC(C)(C)C(=O)N1CCC(N[C@H](c2ccc(C(F)(F)F)cc2)c2cncs2)CC1 72184686 VUIOIFSGKXBSHR-GOSISDBHSA-N 425.520 4.878 0 1 IJAF CCCCCNC(=O)[C@H](CCSC)Nc1nc(-c2ccc(OC)c(OC)c2)cs1 82195467 YYCBMERITMMBQW-INIZCTEOSA-N 437.631 4.667 0 1 IJAF CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 84336654 BMTTUHNUPKSNHI-NBNOIDAGSA-N 434.661 4.733 0 1 IJAF CCc1ccc(S(=O)(=O)Nc2cc(CN3CCN(CCC(C)C)CC3)ccc2C)cc1 84703902 TWSMUNUFSVRHIB-UHFFFAOYSA-N 443.657 4.522 0 1 IJAF biogenic COc1ccc(C[C@@H](OC(=O)/C=C/c2ccc(-c3ccccc3)cc2)C(=O)O)cc1OC 95587788 AFOQNVQFOWMTDY-CJLLUPFQSA-N 432.472 4.623 0 1 IJAF CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2ncc(Cl)c(=O)[nH]2)=N1 95601775 JSUFHPJCDKHGLH-IBGZPJMESA-N 441.362 4.732 0 1 IJAF C[C@@H]1CC(c2ccncc2CC(=O)c2nc(-c3c(F)cccc3F)ccc2N)=C[C@H](O)C1 96177751 GTDZOSPVCRNODB-RHSMWYFYSA-N 435.474 4.604 0 1 IJAF NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Oc2ccccc2)c1 96286492 KPZTWLUVYPPAPE-UHFFFAOYSA-N 441.462 4.818 0 1 IJAF CC(C)(CNC(=O)c1nccnc1Oc1ccc(Nc2ccccn2)cc1)c1ccccn1 148002325 WJZSMAYYFFAZQZ-UHFFFAOYSA-N 440.507 4.510 0 1 IJAF N[C@H]1CC[C@H](Nc2nccn3c(-c4cccc(NCc5cccc(Cl)c5)n4)cnc23)CC1 169701268 ISEMTHNMRXPZGT-KDURUIRLSA-N 447.974 4.739 0 1 IJAF CCCC(=O)c1c(C)c(Cc2c(O)c(C)c(O)c(C(=O)CCC)c2O)c(OC)c(C)c1O 238746820 NRZWOTALYZSPJD-UHFFFAOYSA-N 444.524 4.999 0 1 IJAF Cc1c(-c2nc3cnc(C(F)(F)C(F)(F)F)cc3[nH]2)sc2c1C(=O)N1CCC=C1N2 587028860 ASFKTGFXNYQPNN-UHFFFAOYSA-N 441.385 4.762 0 1 IJAF CC(C)(C)OC(=O)N[C@@H](Cc1nc2cc3c(cc2[nH]1)NC(=O)CC3)c1cccc(Cl)c1 587071091 JQKCPJCEHIHUSM-KRWDZBQOSA-N 440.931 4.910 0 1 IJAF COC(=O)c1ccc(OCCOc2ccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2)cc1 587401363 WHQHOOWROBSPLM-DEOSSOPVSA-N 447.487 4.528 0 1 IJAF COc1ccc([C@]2(c3c(N)sc4c3CCCC4)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587454180 VNOONPLFXXAQOB-BCHFMIIMSA-N 447.556 4.918 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(Br)c(Cl)n1 587542165 XKMXXUKQORJMGC-YJBOKZPZSA-N 432.657 4.906 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(Cl)cc1)c1cnccn1 587550960 ZRVZIEZRTISJMX-URXFXBBRSA-N 430.847 4.741 0 1 IJAF O=C1c2ccccc2[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2c(O)cccc21 587606223 CZLJPHUJABWKTD-KCWPFWIISA-N 436.419 4.548 0 1 IJAF CS(=O)(=O)c1ccc2[nH]c(-c3ccc(F)cc3)c(Sc3ncccc3C(=O)O)c2c1 587650978 XUGDIHMFXUSBKF-UHFFFAOYSA-N 442.493 4.622 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccn3c(Br)cnc23)N1 587677413 ACEJZGUWYFGLJO-FVMDXXJSSA-N 439.126 4.622 0 1 IJAF Cc1cc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)ncc1Br 587682244 KNAPUEBDKHMFTQ-DYZYQPBXSA-N 428.143 4.852 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(C(F)(F)F)nn(C)c2Cl)N1 587715599 CDELAFFOFSHARW-SREIQFSDSA-N 426.639 4.618 0 1 IJAF CCOC(=O)C[C@@]1(c2ccc(F)c(C)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587717815 LSZDYMAXXWMBFQ-ASSNKEHSSA-N 438.312 4.767 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(-c3ccc(F)c(Cl)c3)nn2)N1 587720941 UHPFGFYRJNKNKO-NIVTXAMTSA-N 439.691 4.585 0 1 IJAF CCCOc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc2nc(N)oc12 587747132 PFUDHNVSPVXLTF-MGNBDDOMSA-N 434.309 4.724 0 1 IJAF Fc1cccc2c1CCN([C@@H]1CCSC1)[C@H]2c1n[nH]c2ccc(Br)cc12 962722073 YFCVFGVHGZDLRO-ZUOKHONESA-N 432.362 4.918 0 1 IJAF COc1ccc(CCNCCCNC2c3ccccc3CCc3ccccc32)cc1OC 1857633100 HIEAPEIZWZWMBI-UHFFFAOYSA-N 430.592 4.704 0 1 IJAF O=C(c1cccs1)N1C[C@@H]2C[C@H](C1)Cn1c2c(C=Cc2ccc(Cl)cc2)ccc1=O 2356315205 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IJAF O=C(N1CCC(F)CC1)N1CC(O[C@@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1 73386186 UCDXCMPPRKNQPN-IBGZPJMESA-N 438.330 4.733 0 1 IJAF O=C(O)CNCc1ccc(-c2nc3ccc(C4(c5ccccc5)CC4)nc3s2)c(F)c1 82156113 VENLOUUVGMBXRA-UHFFFAOYSA-N 433.508 4.752 0 1 IJAF COc1ccc(-c2cc(NCc3ccc(F)cc3C(F)(F)F)ncn2)c(OC)c1OC 82160378 DFLZGBAZYUUMFZ-UHFFFAOYSA-N 437.393 4.939 0 1 IJAF COc1cccc(CCNc2ncc(-c3ncc(C)o3)c(-c3ccc(F)cc3)n2)c1OC 82164700 KRWVRYQMOSADGH-UHFFFAOYSA-N 434.471 4.918 0 1 IJAF CC(C)(C)[C@H](NC(=O)c1cc(Cl)ccc1O)C(=O)Nc1cccc(C(F)(F)F)c1 96932390 BLSAEMJLBUGXBF-MRXNPFEDSA-N 428.838 4.848 0 1 IJAF O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)[C@H](O)c1ccccc1 101405112 WBNALPRJYICFIM-AREMUKBSSA-N 449.510 4.904 0 1 IJAF CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2c(I)cccc21 103245803 YHKHUYYGKWRBSC-IBGZPJMESA-N 425.285 4.546 0 1 IJAF COc1cccc([C@@H]2c3cc4c(cc3O[C@@H](NNc3ccccc3)[C@H]2C)OCO4)c1OC 105520902 ZTDFKWAUUJWEMX-DSZWUSLFSA-N 434.492 4.536 0 1 IJAF COc1cc(Cl)c(C)cc1Nc1ccc(F)c([C@@]2(C)N=C(N)N(C)C(=O)C2(C)C)c1 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Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C\c1nc2ccc(C(=N)N)cc2[nH]1 587088157 TUBMYJICLQCSFE-CLFYSBASSA-N 425.323 4.877 0 1 IJAF CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1C[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336156 JHMZKAIFDUOTIJ-SFHUOEDUSA-N 439.483 4.658 0 1 IJAF COC(=O)C[C@@]1(c2c(-c3ccccc3Cl)noc2C)CC(=O)c2cc(C)cc(N)c2O1 587377448 ILUKGHRAKIEFRW-HSZRJFAPSA-N 440.883 4.618 0 1 IJAF CCn1nc(C)c(-c2nn(-c3ccccc3)cc2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1C 587392227 XOVRHHBYGKAVRL-HSZRJFAPSA-N 441.535 4.970 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(-c3ccccc3)nc1-c1ccc3c(c1)OCO3)O2 587392393 TVLRVTMWJBZKKK-QHCPKHFHSA-N 439.471 4.865 0 1 IJAF CCOC(=O)CCOc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587594346 GVHHTOMCRPQNBN-ZEQKJWHPSA-N 448.471 4.601 0 1 IJAF Cc1cc(C)nc(SC[C@@]2(C3CC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587607254 LQJBEXWQNYKOAE-YKSBVNFPSA-N 434.517 4.702 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(NC(=O)C(F)(F)F)c2)N1 587709239 JNRIHGJFNKQDPP-XXFAHNHDSA-N 431.227 4.713 0 1 IJAF COc1cccc(SC[C@@]2(c3ccccc3)NCCc3c2c(C(C)C)nn3C)c1OC 962923966 ZSLCVGVTWJVNMG-VWLOTQADSA-N 437.609 4.742 0 1 IJAF Cc1nc(-c2ccccc2Br)cc([C@H]2CN3CC[C@H]2C[C@H]3CNCC(C)C)n1 2356837216 LICGYKLYRZHBOI-BJLQDIEVSA-N 443.433 4.638 0 1 IJAF CCN1CCC(N(Cc2cccc(OC)c2)C(=O)NC23CC4CC(CC(C4)C2)C3)CC1 20532307 OVOQVAUIBPLICO-UHFFFAOYSA-N 425.617 4.660 0 1 IJAF Cc1ccc([C@H]2CC(CNN3CCOCC3)=NN2c2ccc(Cl)cc2Cl)s1 28866995 ZNLCVJCBPXLHBO-GOSISDBHSA-N 425.385 4.508 0 1 IJAF C[C@H](O)[C@H](C)OC(=O)[C@@H]1C[C@H]2c3cccc4c3c(cn4C3CCCCCC3)C[C@H]2N(C)C1 29488941 RPRVYTFKQFZVOD-PXNUWXKTSA-N 438.612 4.809 0 1 IJAF CCCC[C@H](CC)C(=O)OC[C@@]1(CO)C/C(=C/c2ccccc2C(F)(F)F)C(=O)O1 40872782 DEHXPTHBXHHSTK-FOIWNUPJSA-N 428.447 4.526 0 1 IJAF COc1ccc([C@H]2N(c3cc(OC)c(OC)c(OC)c3)C(=O)[C@@]2(C)c2ccccc2)cc1 71318042 QVFIVVKLSFCBLZ-RSXGOPAZSA-N 433.504 4.767 0 1 IJAF OC[C@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H]2CN(CCC(F)(F)F)CCCCN12 95876980 UUQMKBIMCFDWCV-VABKMULXSA-N 436.493 4.670 0 1 IJAF CCOC(=O)COc1cc(OC(=O)c2ccccc2)cc2oc(-c3ccccc3)cc(=O)c12 103268102 QLOMWTQNQXXFTK-UHFFFAOYSA-N 444.439 4.621 0 1 IJAF COc1ccc(CN2C(=O)[C@@H](C)C[C@@H]2c2c(OC)cccc2OC)cc1OC(F)(F)F 166841960 UDMJYJFTLGMXQQ-DZGCQCFKSA-N 439.430 4.721 0 1 IJAF CC(C)Oc1ccc(Nc2ncc(C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl 221182217 HRYWEYSNYUGMRO-UHFFFAOYSA-N 448.306 4.827 0 1 IJAF COc1ncc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)cc1-c1ccc(F)cc1C 261171383 TUJIFZDKBJSUHN-FQEVSTJZSA-N 442.874 4.804 0 1 IJAF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)s1 299874720 BVUKQAJVBPBCPG-DQRNSDNCSA-N 431.554 4.852 0 1 IJAF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4cc(C(F)(F)F)cnc4[nH]3)c2)cc1 586930177 AHNJTCJUQQFLFM-UHFFFAOYSA-N 446.454 4.777 0 1 IJAF COc1cc2nc([C@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)[nH]c2cc1F 587141337 PMJZHWPNKPTGIC-KRWDZBQOSA-N 443.903 4.569 0 1 IJAF O=S(=O)(Nc1ccccc1F)c1cccc(-c2nc3cc(Cl)nc(Cl)c3[nH]2)c1 587153793 DCVYDFURSWTZOM-UHFFFAOYSA-N 437.283 4.872 0 1 IJAF COC(=O)[C@@H](Oc1ccc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1)c1ccccc1 587398940 GTGGJUXUYNIASP-JYFHCDHNSA-N 431.488 4.751 0 1 IJAF COc1cc2c3c(c1)O[C@](c1ccc(C)cc1)(c1[nH]c4ccccc4c1C(=O)O)[C@@H](C2)C3=O 587439915 XSZKPYQXPOBOOX-PPHZAIPVSA-N 439.467 4.874 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1cnc(N3CCN(c4ccccc4)CC3)s1)CC2=O 587494419 JXOHPLSZFPOGAG-JOCHJYFZSA-N 449.576 4.834 0 1 IJAF CCOC(=O)[C@@]1(c2cc(Br)ccc2F)CC(=O)c2ccc3c(c2O1)CCCC3 587505191 LOCDXUNQCWZQDU-QFIPXVFZSA-N 447.300 4.891 0 1 IJAF CC[C@@]1(C2(c3ccccc3)CCNCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598359 XNIOVHJQKITLEA-WNCULLNHSA-N 429.516 4.824 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(=O)NCc2ccccc2Cl)N1 587697848 PHEWXDDYIDXLBI-ODXCJYRJSA-N 439.756 4.698 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Cl)c3ccccc3n(C)c2=O)N1 587703805 HKUKYSVFAIJEMR-GIGQVBGESA-N 435.724 4.717 0 1 IJAF COc1ccccc1-c1nn(C)cc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587762440 DTQABRKVIJTPPK-GTJPDFRWSA-N 430.321 4.621 0 1 IJAF CC(C)N1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587766808 HJXRVKQVWBKTOX-XMHCIUCPSA-N 445.332 4.563 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2C2(N1)c1cc(O)ccc1-c1ccc(O)cc12 587830078 AXWPUDCHKRVNSU-NSHDSACASA-N 426.285 4.806 0 1 IJAF CCS(=O)(=O)c1ccc(Cl)cc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587848787 IUZHCVLDHZVRRY-XTZNXHDOSA-N 446.769 4.659 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cn(-c2cccc(C)n2)cn1 587865809 KBDSKSCEHDCXRG-UHFFFAOYSA-N 441.413 4.545 0 1 IJAF COc1ccc(-c2cccc(-c3nc4nc(Br)c[nH]c-4n3)c2C)c(OC)c1 587928597 FOOVDKNHSRMRJS-UHFFFAOYSA-N 425.286 4.727 0 1 IJAF CN1C(=O)C[C@@H]2CN[C@@](C)(c3cc(-c4cccc(C(F)(F)F)c4)no3)c3cccc1c32 963020277 FBDYCKNVSRZNID-JLCFBVMHSA-N 427.426 4.677 0 1 IJAF COc1cccc([C@]2(c3ccccc3SC)NC[C@@H]3CC(=O)N(C)c4cccc2c43)c1 963023541 JWWQXQSIRPXOFO-MRDQGFSESA-N 430.573 4.762 0 1 IJAF CCOC(=O)CCCC[C@]1(C2CC2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963184368 OXVNBUAIYIPEAD-FOIQADDNSA-N 447.881 4.687 0 1 IJAF 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c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(F)c(F)c2)ccc1F 3031077 AXFFTRVEQCPYTD-UHFFFAOYSA-N 434.439 4.571 0 3 IJAF Cc1cccc(C)c1Cn1c(C)c(C(=O)NCc2ccccc2C(F)(F)F)sc1=O 61904482 AJCZMDNJVTZHJC-UHFFFAOYSA-N 434.483 4.832 0 3 IJAF CCNC1=N[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N1Cc1ccc(C(F)(F)F)cc1 199434278 XNUVZWQSUVEAOS-FQEVSTJZSA-N 431.458 4.675 0 3 IJAF NC(=O)c1cccc(-c2ccc3c(c2)COCC(=O)N3Cc2ccc(C(F)(F)F)cc2)c1 205222619 SSPWHZCJDZEPLU-UHFFFAOYSA-N 440.421 4.535 0 3 IJAF COc1cc(C(=O)C[C@@H](OC)c2ccc3c(c2)OCO3)c(OC)c2c1OC(C)(C)C=C2 14677194 UETHJWQOQPORJI-LJQANCHMSA-N 426.465 4.577 0 1 IJAF biogenic O=C(N[C@@H]1C[C@@H]1c1ccccc1)N1CCC(c2nc(-c3nccc4ccccc34)no2)CC1 43059900 HRCSHGYOQCEMTF-FGZHOGPDSA-N 439.519 4.730 0 1 IJAF O=C(c1ccc(F)cc1)c1cnc(-c2ccc(Cl)cc2)n1S(=O)(=O)c1ccccc1 64528258 BTVMGJUCUDJBLU-UHFFFAOYSA-N 440.883 4.811 0 1 IJAF CC(C)OC(=O)OCOC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1 72113802 FXJROUPTWWRLKU-UHFFFAOYSA-N 434.872 4.791 0 1 IJAF O=C(NC12CC3CC(CC(C3)C1)C2)c1cn2c3c(cccc3c1=O)OC[C@H]2c1ccccc1 95552403 BZGHRPJJDHHINJ-NGSVYCESSA-N 440.543 4.682 0 1 IJAF COc1cc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)ccc1Oc1ccccc1C 100618753 QRCKWKVDEPQWTR-QFMRLBMFSA-N 430.508 4.716 0 1 IJAF CO/C=C(/C(=O)OC)c1ccccc1COc1ccc2c(C(F)(F)F)cc(=O)oc2c1 103179739 NZODJQMETSUUSR-SFQUDFHCSA-N 434.366 4.551 0 1 IJAF Cc1cc2nc(SCc3nc(-c4ccccc4)cn3C)nn2c(C)c1Br 113420997 UMJLJKVSYVIDMN-UHFFFAOYSA-N 428.359 4.801 0 1 IJAF CCCS(=O)(=O)N(C)Cc1cccc([C@H](CN)C2(c3ccc(Cl)cc3)CCC2)c1 114736006 GTQCWMOGRXRAJI-QFIPXVFZSA-N 435.033 4.676 0 1 IJAF CS(=O)(=O)c1cccc(-c2csc3ncnc(Sc4nc5ccccc5[nH]4)c23)c1 114813680 JVTHXNWTFWFSHA-UHFFFAOYSA-N 438.559 4.789 0 1 IJAF C[C@@H](Nc1nccc(N2C(=O)OC[C@]2(C)c2ccccc2)n1)c1cnn(-c2ccccc2)c1 142060028 XOYMASHNDKYHME-IQGLISFBSA-N 440.507 4.707 0 1 IJAF CC(=O)Nc1cc(-c2ccc(F)cc2F)cc(-n2cnc3cc(-c4cnn(C)c4)cnc32)c1 145693628 XZYRMTLGSSHNIR-UHFFFAOYSA-N 444.445 4.725 0 1 IJAF CN1C(=O)CCCCCCCCC(=O)OC[C@@H]2[C@@H](C[C@H]3CC[C@H]2N3C)c2ccc1cc2 195187703 DBPGONCPPLDYIH-UEQSERJNSA-N 426.601 4.893 0 1 IJAF CC1(C)O[C@@]23CC[C@@]4(C[C@@H]2C1(C)C)[C@@H]1Cc2ccc(O)c5c2[C@]4(CCN1CC1CC1)[C@H]3O5 195381360 MFRSJMQUIFQWSF-YKGGJGEZSA-N 435.608 4.805 0 1 IJAF CC(C)(COc1cnc(-c2ccc(-c3ncc(C(C)(C)C(F)(F)F)[nH]3)cc2)cn1)C(=O)O 218546313 ZYCVCUMCFOYBQD-UHFFFAOYSA-N 448.445 4.863 0 1 IJAF Cc1ccc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4cccc(F)c4)cn3)c2)cn1 299828922 HMLQTEJXWLWZJQ-UHFFFAOYSA-N 430.443 4.611 0 1 IJAF CCCCCOc1cc2nc(CS(=O)(=O)C3CCCC3)[nH]c2cc1Br 586925190 WYVWVLQNTJUYJU-UHFFFAOYSA-N 429.380 4.752 0 1 IJAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(Cl)c(C)c2[nH]1 586937588 RXVLLWGYUVKPTF-KRWDZBQOSA-N 438.018 4.914 0 1 IJAF CCc1cc(O)nc(SCc2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)n1 586966763 MPTDKHOIQVDJQT-UHFFFAOYSA-N 433.253 4.695 0 1 IJAF FC(F)(F)Oc1cc2nc(CSc3nnc(S)s3)[nH]c2cc1Br 587024585 CPVNAOCNJICRBE-UHFFFAOYSA-N 443.295 4.657 0 1 IJAF O=C(NCc1nc2cc(Br)c(F)c(F)c2[nH]1)c1cccc(C(F)(F)F)c1 587110836 DRTCTMVUEYGIOE-UHFFFAOYSA-N 434.162 4.552 0 1 IJAF CCOC(=O)c1sc(N)c([C@]2(c3ccccc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1C 587451661 LHJSTPYOZOIBSP-CRICUBBOSA-N 449.528 4.515 0 1 IJAF COc1ccc([C@]2(c3coc4ccc(O)cc34)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587453769 HCAUOXIPPORQBX-IBVKSMDESA-N 428.440 4.847 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC[C@@H](NC(=O)OC(C)(C)C)C/C1=C\N(C)C)CC2=O 587469117 IJIMZSBNUIPLDV-LOQADLLPSA-N 444.572 4.571 0 1 IJAF CS(=O)(=O)c1cccc([C@@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587529633 BPNHYIRSQJVQPU-SANMLTNESA-N 432.541 4.878 0 1 IJAF O=Cc1cc(Br)cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587538818 GSJMDWOKUQIVJF-WIYYLYMNSA-N 425.234 4.670 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1n[nH]c2cc(Br)ccc12 587543201 ICNFEUMDNUFYQL-DYESRHJHSA-N 437.249 4.734 0 1 IJAF CC1(C)COC2(C[C@@H]3CC4(C[C@H]3C2)Oc2ccccc2C(=O)[C@@H]4C(=O)c2ccco2)OC1 587608085 JILQYMKXGJJWPN-XGHQBKJUSA-N 436.504 4.682 0 1 IJAF CC(C)CS(=O)(=O)c1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587609057 UNIIUEHTWDVCLU-XUZZJYLKSA-N 438.501 4.525 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2n[nH]c3cc(Br)ccc23)N1 587686913 UIBOFPPBKHEEKX-QPFGOUBPSA-N 439.126 4.851 0 1 IJAF CCOC(=O)[C@]1(c2ccc(F)c(Cl)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587716681 JPUALYQLBLPSQA-GIGQVBGESA-N 444.703 4.722 0 1 IJAF COc1cccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1OCC(F)F 587718629 OGZOJYPTKLVULX-XTZNXHDOSA-N 430.264 4.864 0 1 IJAF Cc1cnc(NC(=O)C(C)(C)C)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587744079 QKKDFBRWQCIVSB-SGTLLEGYSA-N 434.353 4.900 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cn(CCC(=O)O)c3ccccc23)N1 587759733 VGRCWFOGIZKTGB-MCMMXHMISA-N 445.332 4.815 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2cccnc2)(c2ccc3c(c2)CCO3)N1 587774004 KTAIDBYTICPRGL-FATZIPQQSA-N 439.328 4.744 0 1 IJAF COC(=O)c1ccnc([C@@H]2CCCC[C@@]23N[C@@H](C)Cc2ccc(F)c(Br)c23)c1 587774601 WWWIFFVDPBAMQT-UMLSUDCWSA-N 447.348 4.857 0 1 IJAF COC(=O)c1ccc([C@@]2(c3ccccc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)o1 587830443 TVTSSWNIYKFEAJ-XMHCIUCPSA-N 444.300 4.794 0 1 IJAF O=C(c1cccc(Cn2cc(Br)cn2)c1)n1nc2cc1Oc1ccc(F)cc1-2 587872972 URIZBJSFIZWFAM-UHFFFAOYSA-N 439.244 4.491 0 1 IJAF CCOC(=O)C[C@@]1(c2c(F)c(F)c(F)c(F)c2F)c2ccc(F)cc2C[C@H]2CCCN21 963107256 OGRYJNYTXABIKG-DMZKTXOQSA-N 443.387 4.739 0 1 IJAF Cc1[nH]c2ccccc2c1CCNC(=O)c1cnc(Nc2cccc(C(C)(C)C)n2)nc1 1857613664 DWTRLLIDPYUQKV-UHFFFAOYSA-N 428.540 4.675 0 1 IJAF O=C(NCCCCc1ccccc1)c1ccccc1CN[C@@H]1CCc2cc(O)ccc2C1 13589128 DDVALCPNJKCOGS-RUZDIDTESA-N 428.576 4.792 0 1 IJAF O=C(O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)NCC1C2CC3CC(C2)CC1C3 27191463 GGWIMKUMRZRPQK-DMLWRHDMSA-N 441.571 4.783 0 1 IJAF Cc1cc(N[C@H](CC(C)C)C(=O)NCc2cccs2)nc(NCCc2cccs2)n1 45168348 JCUYXQKVGOKRET-LJQANCHMSA-N 443.642 4.706 0 1 IJAF Cc1ccc(-c2ncn(-c3ccc(Nc4cc(-c5ccn(C)n5)c(Cl)cn4)cc3)n2)cn1 71341252 RFFQIFBVAAVCAW-UHFFFAOYSA-N 442.914 4.830 0 1 IJAF CC(C)(C)c1cc(NC(=O)N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)no1 72108871 PJGWQIVSEWHFPX-UHFFFAOYSA-N 445.873 4.784 0 1 IJAF Clc1ccc([C@@](NCCN2CCOCC2)(c2cccnc2)c2ccccc2Cl)cc1 72141528 ODOYMNSITQNBIB-XMMPIXPASA-N 442.390 4.602 0 1 IJAF O=C1CCCN1CCCn1c(-c2cccs2)nc2c(NC3CCCCCC3)ncnc21 82190808 ZLRPDUPMXDDFEM-UHFFFAOYSA-N 438.601 4.702 0 1 IJAF CC1(C)CCN(C2[C@H]3CC4C[C@H]2CC(O)(C4)C3)C(=O)c2cnn(-c3ccc(Cl)cc3)c21 101668349 XTNJWMYCNKCDJC-MXDSDUJGSA-N 439.987 4.589 0 1 IJAF O=C1CCc2ccc(OCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)cc2N1 113394367 CWVVNHIKQCMQOH-UHFFFAOYSA-N 448.394 4.859 0 1 IJAF C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)cc(O)cc3F)n2)C1 169706524 NPIIOAIPYXDRBZ-XQQFMLRXSA-N 444.507 4.672 0 1 IJAF COc1ccc2c3c1O[C@H]1[C@H]4OC[C@@]4(CCCCc4ccccc4)C[C@@H]4[C@@H](C2)N(C)CC[C@@]341 253632432 CQYVRVJVDCTZCD-KQJOOZQHSA-N 445.603 4.772 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@H](CO)CO2 255250218 NZQMLFKQRZBSPM-OPEQLRQVSA-N 430.629 4.686 0 1 IJAF Cc1ccc2c(ccc3[nH]c(-c4ccc(S(=O)(=O)NCCc5cccs5)cc4)nc32)n1 586944503 TZWWQJUJLPVPDX-UHFFFAOYSA-N 448.573 4.669 0 1 IJAF Cc1nc(O)c(Br)cc1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586985640 XFMQRQPVIVCHPF-UHFFFAOYSA-N 433.261 4.990 0 1 IJAF Sc1nnc(SCc2nc3cc(Br)c(Br)cc3[nH]2)s1 587026579 ZHUFLOZKPZQAFO-UHFFFAOYSA-N 438.195 4.520 0 1 IJAF Oc1ccc2scc(-c3nc4c(I)cnc(Cl)c4[nH]3)c2c1 587031949 CTXHBDCIHQMBDS-UHFFFAOYSA-N 427.654 4.803 0 1 IJAF N[C@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587081278 YYVPMYFHCGJCGP-LLVKDONJSA-N 429.780 4.989 0 1 IJAF Cc1cc(-c2nc3cc(Br)ccc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587124682 LCSJNGFPMQAFQK-UHFFFAOYSA-N 434.237 4.562 0 1 IJAF O=C1c2ccccc2-c2cc(-c3cccc(N4CCCS4(=O)=O)c3)nc3cccc1c23 587208507 AWGFHIULJNZRBN-UHFFFAOYSA-N 426.497 4.653 0 1 IJAF C=Cn1c([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc2c1CCN(Cc1ccccc1)C2 587430038 FPXQDNALNOHOHM-ZBLYBZFDSA-N 426.516 4.644 0 1 IJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(N3CCN(CC)CC3)c(F)c1)CC2=O 587465798 HMNWUCPGLCHDBV-VWLOTQADSA-N 426.532 4.506 0 1 IJAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)Nc1c(Cl)cc(Br)cc12 587495586 DYVQBYWRWGYXMO-HXUWFJFHSA-N 432.701 4.794 0 1 IJAF O=C1C[C@@H](c2ccc(N3CCOCC3)c(Br)c2)Oc2c1ccc1c2CCCC1 587495941 FZEXXYCZHUIUCD-QFIPXVFZSA-N 442.353 4.871 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@]2(CC1(C)C)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587582172 KLFHDNQRFRZZAW-KBMIEXCESA-N 439.508 4.902 0 1 IJAF CCn1nc(C)c([C@]2(C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C 587703264 GIFDODQVCSWUIF-XYZCENFISA-N 434.275 4.762 0 1 IJAF CC(=O)OC[C@@]1(c2ccc(Cl)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587705831 ZNNBJDMEIYUKSL-WLRWDXFRSA-N 426.713 4.583 0 1 IJAF COc1ccc([C@@]2(CC(=O)C(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587720269 MCFLNMMRMFGIRS-PRWKNARSSA-N 442.275 4.599 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccnn1COc1ccc(Cl)cc1 587870899 KSFZQHLFSDTSQQ-UHFFFAOYSA-N 440.862 4.663 0 1 IJAF COc1ccc(C(=O)Nc2cccc([C@@H]3c4c(ccc(OC)c4OC)C[C@@H](C)N3C)c2)cc1 962558104 ANYIHWGLXIGQMI-CRICUBBOSA-N 446.547 4.931 0 1 IJAF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2cccc(-c3ccc(F)cc3)n2)N1 962714535 PCMGERLBOCFNIT-WOJBJXKFSA-N 434.364 4.734 0 1 IJAF Cc1c(O)ccc2c1[C@]1(C=C3CC[C@@H]4[C@H](CC[C@]5(C)C(=O)CC[C@@H]45)[C@@H]3CC1)N[C@H](C(=O)O)C2 963474645 XELHSOAJABLMRV-HSJMTABESA-N 449.591 4.637 0 1 IJAF COc1cccc(CC[C@]2(c3cccc(Br)c3)c3c(cnn3C)CCN2C)c1 963954045 GBPVYISJWPIRBM-QHCPKHFHSA-N 440.385 4.556 0 1 IJAF C[C@@H](c1cccc(NC(=O)c2ccccn2)c1)N1CCC(C(=O)NC2CCCCC2)CC1 1772628864 DVAJJXLJQLFVKP-IBGZPJMESA-N 434.584 4.556 0 1 IJAF CCOP(=O)(OCC)C(CNCCOc1ccccc1)P(=O)(OCC)OCC 1857754035 XILPKJXMDUBFEQ-UHFFFAOYSA-N 437.410 4.513 0 1 IJAF CC(=O)OC[C@@H]1C[C@@]23CC[C@@H]4[C@](COC(=O)C(C)C)(C(=O)O)CCC[C@]4(C)[C@H]2CC[C@H]1C3 2356585329 MBXIJWMIPXCEQF-VHVOOVQOSA-N 448.600 4.843 0 1 IJAF CN(C(=O)c1ccc(NC(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1)C1CCCCC1 59851871 RUEPODSTNJWNEE-LJQANCHMSA-N 443.588 4.677 0 3 IJAF O=C(NCCOc1ccccc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccsc1 4208433 KGENRBZTZCTZSO-TZIWHRDSSA-N 426.925 4.689 0 1 IJAF COc1ccc(N2C(=O)[C@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccc(C)cc4)N3C2=O)cc1 15956280 FMLIWRBWDKUAGV-NOZRDPDXSA-N 437.499 4.968 0 1 IJAF biogenic c1ccc(CNCc2ccc(CN(Cc3ncc[nH]3)[C@H]3CCCc4cccnc43)cc2)nc1 34039359 UWDNZPLJAOUFIF-VWLOTQADSA-N 438.579 4.569 0 1 IJAF Cc1cccc(N2C(=O)CS[C@@H]2c2c(Br)cccc2Br)n1 40835516 VHPFJDMTWBZSOU-OAHLLOKOSA-N 428.149 4.694 0 1 IJAF O=C(O)C1CCN([C@H]2CC[C@]3(C2)C(=O)c2cc(F)ccc2Sc2ccccc23)CC1 64446716 GSUXFSXZSCBDQK-BXKMTCNYSA-N 425.525 4.760 0 1 IJAF COc1ccccc1[C@H]1c2c(C(C)(C)CO)n[nH]c2C(=O)N1c1ccc(-c2ccoc2)cc1 96177226 WERHYZDXUWDKJM-QHCPKHFHSA-N 443.503 4.698 0 1 IJAF COc1cc2c(cc1O)[C@H](Cc1ccc(OC)c(Oc3ccc(C=O)cc3)c1)N(C)CC2 138484723 LQOWQFUDCYSTIS-QFIPXVFZSA-N 433.504 4.786 0 1 IJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OCc1ccccc1)C2 143955678 NFEZTOAHPCFJCZ-UHFFFAOYSA-N 435.451 4.781 0 1 IJAF O=C(c1ccccc1)c1[nH]n(-c2ccccc2)c2c(O)n(-c3ccccc3Cl)c(=O)c1-2 169688676 UNUFPBAYYGYRSA-UHFFFAOYSA-N 429.863 4.651 0 1 IJAF CCc1nc2cc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@H]3c3ccccc3OC(C)C)ccc2o1 169696281 CCNQHDIWJQDMEY-XZOQPEGZSA-N 448.519 4.676 0 1 IJAF COc1ccccc1[C@@H]1c2c(C(F)(F)F)n[nH]c2C(=O)N1c1ccc(-c2ccon2)cc1 169696890 CRHARBBGOHVXEO-LJQANCHMSA-N 440.381 4.842 0 1 IJAF O=C(NCc1cnc(Oc2ccc3c(c2)CC[C@H](c2ccccc2)O3)s1)c1ccncn1 169710564 IOGYHDMVTSCPAD-OAQYLSRUSA-N 444.516 4.722 0 1 IJAF Fc1cncc(CNc2ccc(Cl)c(-c3ccnc4[nH]c(C5CCNCC5)cc34)n2)c1 220427960 LTVOTZCGCLHPOF-UHFFFAOYSA-N 436.922 4.892 0 1 IJAF O=S(=O)(Nc1ccncn1)c1ccc2c(-c3cc(C(F)(F)F)ccc3F)nccc2c1 225042806 YGFRSDUSGRUUOI-UHFFFAOYSA-N 448.401 4.651 0 1 IJAF O[C@H]1CC[C@H](Nc2nc(Cc3ccccc3)cc(Nc3nc4cccnc4s3)n2)CC1 261177967 VHWZYWCQBINXOX-SAABIXHNSA-N 432.553 4.531 0 1 IJAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2cc3ccccc3cc2[nH]1 586945267 FFAGHZYALUPLBI-UHFFFAOYSA-N 425.560 4.985 0 1 IJAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2ccc(Br)cc2[nH]1 586985655 XYCWSUMAWZDWNS-INIZCTEOSA-N 437.135 4.508 0 1 IJAF O=C1c2ccc(O)cc2O[C@@](Cn2ccnc2)(c2ccc(F)cc2)[C@H]1c1ccc(F)cc1 587338651 UGJHOFTUSHQOTG-ZCYQVOJMSA-N 432.426 4.822 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN(C(=O)OC(C)(C)C)[C@H](Cc3ccccc3)C1)O2 587393139 GHYIBELPEZLKSD-NIYFSFCBSA-N 436.552 4.923 0 1 IJAF COc1cc2c3c(c1)O[C@@](c1c[nH]c(C(=O)O)c1)(c1ccc(Cl)cc1Cl)[C@@H](C2)C3=O 587422699 ZDFGTZNYGVYPPJ-NYHFZMIOSA-N 444.270 4.720 0 1 IJAF COc1cc2c3c(c1)O[C@@](CC(=O)Nc1ccc(F)cc1C)(c1ccccc1)[C@@H](C2)C3=O 587429405 TUZXULVQDPBZOB-FNZWTVRRSA-N 431.463 4.814 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(Cl)cccc1N1CCOCC1 587543570 KYQLVZPKCSOISB-URXFXBBRSA-N 437.879 4.585 0 1 IJAF COc1ccc([C@]2(CC(C)(C)C(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587601194 RHTAHELKUDPTGX-RLWLMLJZSA-N 448.471 4.759 0 1 IJAF CS(=O)(=O)c1ccc2[nH]c(C(F)(F)F)c(C(=O)c3cccc(Br)c3)c2c1 587648776 HLQUGFQZDVNZPD-UHFFFAOYSA-N 446.244 4.584 0 1 IJAF CCOc1ccc(-c2nn(C(=O)CCc3ccco3)c(=O)c3ccccc23)cc1OCC 587671285 MVWAZQAQSUPOES-UHFFFAOYSA-N 432.476 4.727 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCOc3cc(Br)ccc32)N1 587682895 MEGLPWFBLLGNTM-MGNBDDOMSA-N 441.138 4.911 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(NC(=O)C(F)(F)F)c2)N1 587711718 YKUUTPSYZADIKX-XTZNXHDOSA-N 445.254 4.887 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(C(F)(F)F)nn(C)c2Cl)N1 587717581 GEUKMCQNCKLMPW-INWYIAFRSA-N 426.639 4.618 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCN(c3ccc(F)c(F)c3)CC2)N1 587726064 UCUVABPSCUTGSQ-LBPRGKRZSA-N 425.292 4.896 0 1 IJAF COc1ccccc1[C@@H]1CC(=O)C[C@]2(C1)N[C@@H](C)Cc1ccc(F)c(Br)c12 587804187 AEKSKNLGCLFPHK-IEROGBPDSA-N 432.333 4.863 0 1 IJAF COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(C(=O)O)oc12 587825528 ALVMFQRFZYZDGO-DYBLOJMWSA-N 434.261 4.665 0 1 IJAF CC(C)[C@@H]1C[C@@]2(CCCN(C(=O)CCc3cnn(C)c3)C2)CO[C@H]1c1ccc(F)cc1 618017750 YFFWHQKLLQVXEK-ZKMPZPQNSA-N 427.564 4.534 0 1 IJAF CN(C)C(=O)c1ccc2c(c1)[C@](c1ccccc1)(c1ccc(Br)s1)NCC2 962934183 VQXYIUJSXFALMY-JOCHJYFZSA-N 441.394 4.650 0 1 IJAF COc1cc(OC)cc([C@]2(CCC3OCCCO3)c3c(F)cccc3C[C@@H]3CCCN32)c1 963098534 GNGROMQRGCCHFN-RXFWQSSRSA-N 441.543 4.650 0 1 IJAF COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NCC2CCCCC2)C4)c1 1772614609 YTJLTEUBAFNUBV-LJQANCHMSA-N 437.609 4.542 0 1 IJAF Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1[C@@H]1CC=C[C@@H](C(C)C)O1 1772629905 YURCDKJFCMWBJY-OALUTQOASA-N 442.560 4.591 0 1 IJAF CN(C)[C@H]1CCC[C@@H](C(=O)Nc2ccc3[nH][nH]c(=Nc4cccc5ccccc45)c3c2)C1 1857745109 SYRXVDLZFPQOOZ-QUCCMNQESA-N 427.552 4.941 0 1 IJAF COc1ccc(C(=O)O[C@@H]2CCC(C)=CC[C@]3(C)[C@H](OC(C)=O)C[C@](O)(C(C)C)[C@@H]23)cc1 2356331864 SPYODEGYWFSTDZ-YIVIGHCGSA-N 444.568 4.696 0 1 IJAF CC(C)[C@H](O)CC[C@H](C)[C@@H]1CC(=O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356747898 FHNDIJNVQICWKQ-ZWFYKFDASA-N 434.661 4.589 0 1 IJAF CCO[C@H](C=CC[C@H](C[C@@H](CC)c1ccc(O)cc1)S(=O)(=O)O)c1ccc(O)cc1 2356840754 MUEMLSOZJXYVCR-NLSFWIRASA-N 434.554 4.962 0 1 IJAF COc1ccc(-c2nc(CN3CCC[C@H](C(=O)N[C@@H]4CCC[C@H](C)[C@@H]4C)C3)c(C)o2)cc1 9731885 FWEKETLUYBQMIS-ZVEOBBNSSA-N 439.600 4.812 0 1 IJAF COc1cccc(OC)c1OCCNC[C@@H]1C(=O)c2ccccc2C[C@@H]1c1ccccc1 26815602 PDAVXRWJDNCAQA-PKTZIBPZSA-N 431.532 4.511 0 1 IJAF CN1C(=O)CCCCCCCCC(=O)OC[C@H]2[C@@H]3CC[C@H](C[C@H]2c2ccc1cc2)N3C 36177605 DBPGONCPPLDYIH-QPXUXIHVSA-N 426.601 4.893 0 1 IJAF O=C(NCCc1ccc(OCc2ccccc2)cc1)[C@@H](O)CC12CC3CC(CC(C3)C1)C2 40892314 URGHQESXNONMOG-ZTAUTUAFSA-N 433.592 4.892 0 1 IJAF Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN2CCC3(CCCN3)CC2)cc1 40898188 STMBXLNGRWZRFX-UHFFFAOYSA-N 446.620 4.968 0 1 IJAF CC(=O)N(C1=NN(C(C)=O)[C@@H](c2cc3cccc(C)c3nc2Cl)S1)C1CCCC1 72107378 PGXSZMLRGZZGFE-HXUWFJFHSA-N 430.961 4.853 0 1 IJAF Cc1ccc(-c2nc3c(S(=O)(=O)c4cccc(Cl)c4)nnn3c3ccsc23)cc1 95595951 SVBDAPLUCUSCDV-UHFFFAOYSA-N 440.937 4.801 0 1 IJAF CN1/C(=C\C=C\c2cc[n+](CCCS(=O)(=O)O)c3ccccc23)C(C)(C)c2ccccc21 96094840 NTABMUJQZABQGD-UHFFFAOYSA-O 449.596 4.730 0 1 IJAF in-vitro C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(Cl)c4)ncnc3cc2OC)CC1 141754829 UYJVEQNGOYDANU-UHFFFAOYSA-N 438.915 4.591 0 1 IJAF COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccc4[nH]ccc4c3)[C@H]2C2CCCCC2)cc1 169694840 HRYFWJRZVDXNGZ-PKTZIBPZSA-N 430.504 4.540 0 1 IJAF COc1ncccc1[C@@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695672 ZITZWZONMAWZEL-FGZHOGPDSA-N 448.544 4.707 0 1 IJAF COc1ccc(C2=NN(c3nc(O)cs3)[C@@H](c3ccc(Br)cc3)C2)cc1 169726256 PODILHWRRVMRLZ-QGZVFWFLSA-N 430.327 4.976 0 1 IJAF COc1cc(C(=O)n2c(-c3cn(C)c4ccccc34)nc3ccccc32)cc(OC)c1OC 473106299 WCBHLJKAWVLCPS-UHFFFAOYSA-N 441.487 4.909 0 1 IJAF O=c1cccc(-c2nc3cnc(C(F)(F)F)cc3[nH]2)n1CCOc1ccccc1Cl 587064508 UQYNPMLXNIRWSN-UHFFFAOYSA-N 434.805 4.538 0 1 IJAF Clc1cnn2c(-c3nc4ncc(Br)cc4[nH]3)cc(-c3ccccc3)nc12 587081726 UYVWRKOGHIQNGV-UHFFFAOYSA-N 425.677 4.751 0 1 IJAF CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](C1)C21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335521 HLEKCMFUBSPQMC-LSJPJQKVSA-N 439.483 4.516 0 1 IJAF CCCc1c(O)ccc2c1O[C@](c1cccc(Br)c1)([C@H](C)C(=O)OC)CC2=O 587457541 JXUFLIFGJKFRST-DMZKTXOQSA-N 447.325 4.777 0 1 IJAF Cc1ccc([C@]2(CCn3ccnc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587575598 GBYNJWAHGIUPGN-BVAGGSTKSA-N 426.472 4.845 0 1 IJAF CSc1ccc([C@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587610561 CPUNOHXEMXQWIR-URXFXBBRSA-N 436.485 4.836 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCCc1nc(Br)sc12 587616947 HWKTYHFRUWLOCS-FOIQADDNSA-N 444.306 4.805 0 1 IJAF Cc1nc(-n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)nc(O)c1Cc1ccccc1 587660587 QAFVVGCDFFXZOC-UHFFFAOYSA-N 438.462 4.587 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)c1c(O)cccc12 587836087 ZMAAIICQIQSXNQ-MYODQAERSA-N 438.296 4.664 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CNc1nc2ccccc2s1 587866401 BTQJZVXEIVBMSC-UHFFFAOYSA-N 446.454 5.330 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cc2c(C(F)(F)F)nn(C)c2s1 587871212 QFKVCYPDZXPFPB-UHFFFAOYSA-N 438.406 4.743 0 1 IJAF C[C@@]1(Cc2ccc(C(F)(F)F)cc2)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962640557 WOSIDKLFOPQYBR-AEFFLSMTSA-N 433.348 4.661 0 1 IJAF Fc1nc(N2CCCC2)ccc1[C@H]1c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962643717 VUMHFJJLJZSXMC-ATIYNZHBSA-N 428.555 4.657 0 1 IJAF COc1cccc(C[C@@]2(C3CC3)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c1 963181943 IEMMAUZRJOQTGW-FPOVZHCZSA-N 439.861 4.814 0 1 IJAF O=C(Nc1ccc(Cl)cc1)[C@H]1CN(C(=O)c2cc(-c3ccco3)ccn2)CC(F)(F)C1 1772580710 YKYUBJAVAAYQAL-OAHLLOKOSA-N 445.853 4.731 0 1 IJAF CCn1c(=O)cc(C2CCN(C)CC2)c2cc(C(=O)N(C)c3ccc(C)c(C)c3)ccc21 1857548027 GKXLHMVCOKRXKJ-UHFFFAOYSA-N 431.580 4.724 0 1 IJAF C[C@@H]1CN=C([C@H](C)[C@@H]2CC[C@]3(C)[C@@H]4CC(=O)[C@@H]5C[C@H](O)CC[C@@H]5[C@H]4CC[C@@]23C)C(=O)C1 2356470195 RPQBLCPGCSXJCO-PZQGGMCRSA-N 427.629 4.871 0 1 IJAF COc1ccc(NC2=C(C)[C@H](c3ccc4c(c3)OCO4)N(c3ccc(OC)cc3)C2=O)cc1 211058335 XSUBVYPYYRSIQY-RUZDIDTESA-N 444.487 4.907 0 3 IJAF CC1=N/C(=C/c2cccc(Cl)c2)C(=O)N1n1c(-c2ccccc2)nc2ccccc2c1=O 1635958 RDEGRTHXCFSWJD-PXLXIMEGSA-N 440.890 4.655 0 1 IJAF Cc1ccc(CCN2C(=O)c3ccccc3[C@@H]2C(=O)NCCCN2[C@@H](C)CCC[C@@H]2C)cc1 2933448 DDABBRAFYDWQIP-AOJNWGRGSA-N 447.623 4.504 0 1 IJAF CCC1(CC)C(=O)N(C(=O)NCc2cccc3ccccc23)[C@@H]1Oc1ccc(C(=O)O)cc1 27205211 WQSZIJMZHYFXJA-XMMPIXPASA-N 446.503 4.801 0 1 IJAF C[C@@H]([C@@H](c1ccc2cc(OCc3cccc(C(=O)O)c3)ccc2c1)n1ccnc1)N(C)C 28344211 LUDUPPNOCMHNSY-BVZFJXPGSA-N 429.520 4.853 0 1 IJAF CCN(CCCCOCc1ccc(OC)c(OC)c1)[C@@H]1CCc2cc(OC)ccc2C1 28766999 XHUPUUOMSBESNX-HSZRJFAPSA-N 427.585 4.889 0 1 IJAF CC(=O)OCCn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c(C(C)=O)c1=O 29229791 LDIKHIMEWKPOMN-UHFFFAOYSA-N 445.302 4.650 0 1 IJAF C[C@@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@H]1CCCN(C(=O)Oc2ccccc2)C1 45261116 DHPVHQFCJDYBNK-MOPGFXCFSA-N 442.523 4.527 0 1 IJAF COc1ncccc1[C@@H]1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(-c2cccs2)cn1 96177267 HLJVKGCDNMYOEF-HXUWFJFHSA-N 445.548 4.984 0 1 IJAF Cc1cc(NC(=O)C(=O)NC2CC3(CCCCC3)NC3(CCCCC3)C2)ccc1Cl 96915532 NPJUAONTAACLEF-UHFFFAOYSA-N 432.008 4.861 0 1 IJAF CC(C)N1CCc2[nH]c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc3c2CC1 115010697 WCQJFGLZMDBRCJ-UHFFFAOYSA-N 427.548 4.707 0 1 IJAF COCc1cccc(NC(=O)c2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)c1 169699773 YADJWNFYTVOVHG-UHFFFAOYSA-N 425.492 4.989 0 1 IJAF C[C@H](NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccsc1)c1ccc(F)cc1 299883732 RWMIKVKKGGELHD-VSUDMRMVSA-N 437.540 4.922 0 1 IJAF Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC[C@@H]1C(=O)O[C@@H]2C[C@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21 504506672 FLCVPFHJPVPDPQ-URMFDTTCSA-N 448.607 4.970 0 1 IJAF biogenic Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3cc(CN4CCOCC4)ccc3[nH]2)cc1 586881688 XMXVRZKMKHWDFV-UHFFFAOYSA-N 427.504 4.736 0 1 IJAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3cccc(OCc4ccccc4)c3[nH]2)cc1 586940942 LBMQRECXSVMIGC-PFONDFGASA-N 433.533 4.541 0 1 IJAF Brc1ccc([C@H](c2nc3ccc(Br)nc3[nH]2)N2CCCC2)cc1 586984479 FYLPHTQQRIRCHX-OAHLLOKOSA-N 436.151 4.668 0 1 IJAF O=C(Nc1ccc(-c2nc3cc4[nH]c(O)nc4cc3[nH]2)cc1)c1ccc(Br)cc1 586985609 QDSMVTSOFWJVBH-UHFFFAOYSA-N 448.280 4.827 0 1 IJAF CN(C)c1ccc(NC(=O)C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587341113 WNFOSZFBGNXHAG-AHWVRZQESA-N 448.494 4.744 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CCc1ccccc1)(c1ccccc1OC[C@@H]1CO1)O2 587413147 QCDUEPLOTINCLY-DCFHFQCYSA-N 429.516 4.848 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](CCC(=O)O)(CCC(=O)c1ccc(OC)cc1)CC2=O 587476912 GTWNIGOWOQTORZ-RUZDIDTESA-N 440.492 4.585 0 1 IJAF O=C1C[C@@H](c2ccc3[nH]nc(I)c3c2)Oc2c1ccc1c2CCCC1 587503724 IEEYXPJWOBHAJA-SFHVURJKSA-N 444.272 4.753 0 1 IJAF Cc1ncsc1CCN1C(=O)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21 587536102 RAKGBAZQJHTVNM-SANMLTNESA-N 444.556 4.780 0 1 IJAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(OC)c1OC(F)F 587554285 HVAXXLKVPSXQIO-GHTZIAJQSA-N 444.386 4.714 0 1 IJAF CCN(C(=O)C[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C 587571792 MBRLYYPRDCHYJW-ZEQKJWHPSA-N 431.488 4.864 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(NC(=O)NC3CC3)cc2)N1 587745374 WAFZUIAMIKRHAL-LAJNKCICSA-N 432.337 4.670 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@@H]2CCN(C(=O)OC(C)(C)C)C2)N1 587763509 ZSBUVJJWBXVSHS-ZGLRSVDFSA-N 427.358 4.595 0 1 IJAF CCCCOc1ccc([C@]2(c3cnccc3C)N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1 962904088 NIZKXYCBHCLBON-AHWVRZQESA-N 434.511 4.599 0 1 IJAF CC(C)c1nn(C)c2c1[C@](c1ccsc1)(c1ccc(Br)cc1F)NCC2 962906427 GDRPRRUTBGPKBY-FQEVSTJZSA-N 434.378 4.944 0 1 IJAF CSc1ccc([C@@]2(c3ccccc3Cl)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1 963493765 WWWAIXKBJGPERS-RDPSFJRHSA-N 439.964 4.967 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2c1cccc(S(=O)(=O)CC2CCCCC2)c1 963629138 AGSMJLMWRFAAFT-SSOJOUAXSA-N 443.609 4.681 0 1 IJAF Cc1cccc2c1[C@]1(CC(=O)C[C@H](C3CC3)C1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963862638 DDXQKOFUDZGOQA-CEYNDMKZSA-N 427.541 4.606 0 1 IJAF CC(C)[C@@H](N[C@@H]1CC=C(c2[nH]c3nccc4c3c2CN(C)c2ccc(F)cc2-4)CC1)C(=O)O 1772579755 GQIQALPJWJORRV-UZUQRXQVSA-N 448.542 4.954 0 1 IJAF CCC(=O)Nc1cc2c(Nc3ccc([C@H](O)c4ccccc4)cc3)ncnc2cc1OC 1772643575 IQOJCGLNXTVHOS-XMMPIXPASA-N 428.492 4.812 0 1 IJAF CC1=C[C@H](CN2CCC[C@@H]2CO)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 2356825373 HCWSHIWSIGFKOQ-GPQLQYNLSA-N 427.564 4.730 0 1 IJAF Cc1cc(C)cc(OC[C@@H](O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1 198906252 NVAIWNFAZIWZLL-MHZLTWQESA-N 445.603 4.691 0 3 IJAF O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(c2nnc(-n3cccc3)s2)CC1 201458902 UHOKBILYFHHZAA-UHFFFAOYSA-N 445.548 4.976 0 3 IJAF O=C(NCc1ccccc1)N[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3[C@@H]1Cc1ccccc1 206045204 QFRDYZKNEOBQNE-HQQJGFCBSA-N 445.607 4.668 0 3 IJAF COc1ccc(-c2noc(-c3ccoc3)c2C(=O)NCCCN(C)c2ccccc2)cc1 2480491 SEJZAFWKXXZNKV-UHFFFAOYSA-N 431.492 4.867 0 1 IJAF O=C(N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(-c2ccccc2)cc1 13601651 POHUVCDEBXYNHX-AREMUKBSSA-N 431.495 4.899 0 1 IJAF COc1ccc2cc(O)c(C(=O)Nc3nnc(Cc4ccc(Cl)cc4)s3)cc2c1 26172436 MYROMTCHZMNJFB-UHFFFAOYSA-N 425.897 4.902 0 1 IJAF CCCN(C[C@H](O)COc1ccccc1C(=O)CCc1ccccc1)C(=O)c1ccccc1 28635900 MPXNGMKBHHFOKP-DEOSSOPVSA-N 445.559 4.794 0 1 IJAF N[C@H](COCc1cccc(I)c1)C(c1ccccc1)c1ccccc1 29551668 HDRZMSGUAKJYEE-OAQYLSRUSA-N 443.328 4.967 0 1 IJAF Cc1cc(NC(=O)C(C)(C)c2ccccc2)ccc1N1CCN(C(=O)c2ccccc2)CC1 43080738 GEZBRVSBCUIGJK-UHFFFAOYSA-N 441.575 4.874 0 1 IJAF COc1cccc(CNc2nc(NCc3cccs3)c3cc(OC)c(OC)cc3n2)c1 82119803 JFSNQJPZNDSVOY-UHFFFAOYSA-N 436.537 4.941 0 1 IJAF CCC1C[C@@H]2C(=O)[C@H](C1)[C@@H](c1ccc(OC)c(OC)c1)N[C@@H]2c1ccc(OC)c(OC)c1 84688393 WKYUVQWNAQPXMN-NOPDIKSQSA-N 439.552 4.728 0 1 IJAF O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1cccc2[nH]ccc12 96173076 MPJDJGUFVOTTDY-UHFFFAOYSA-N 425.536 4.663 0 1 IJAF Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2nnc(-c3ccc(N(C)C)cc3)o2)cc1 103277415 OABAHDMPBHZPFO-SFQUDFHCSA-N 449.514 4.981 0 1 IJAF COc1cccc([C@@H]2c3cc4c(cc3O[C@@H](N3CCCC3)[C@H]2c2ccccc2)OCO4)c1O 105518650 SXAHPUYYJNJKLC-ZWEKWIFMSA-N 445.515 4.860 0 1 IJAF CC(C)NC(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 114980304 SBKFEBMEQZZIEW-HSZRJFAPSA-N 442.003 4.735 0 1 IJAF Cc1c(-c2cn(CC(F)(F)F)c(=O)c3ccccc23)c2cc(F)ccc2n1CC(=O)O 117014532 QNFGFPZWSZVISA-UHFFFAOYSA-N 432.373 4.718 0 1 IJAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OC[C@H]4CCCCN4C)cc3)oc2c1 139592458 JYENEDPSXSSQTG-FXAWDEMLSA-N 446.551 4.608 0 1 IJAF C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1 141478171 YKTHPBIEPMMOPM-MJBXVCDLSA-N 428.508 4.967 0 1 IJAF COC1CCC2(CC1)Cc1ccc(-c3cccc(C(F)(F)F)c3)cc1[C@@]21N=C(N)N(C)O1 169700346 SKTFCNUADRUXNU-HXJXPZHGSA-N 445.485 4.848 0 1 IJAF COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CCCc1ccc(O)c(CN=O)n1)CC2 169728437 XFPNUYQCQYXLLJ-AREMUKBSSA-N 447.535 4.651 0 1 IJAF COC(=O)NCc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2 218995007 FUCQTRUQWXGKPW-UHFFFAOYSA-N 441.535 4.767 0 1 IJAF C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2C(=O)N1CCCc2ccccc21 253757074 RRUPVLIBPJJDSA-MRUVCEIJSA-N 432.608 4.879 0 1 IJAF CCOC(=O)C(F)(F)c1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)n1C 586987136 TZJHTWISHGCQSK-UHFFFAOYSA-N 448.425 4.812 0 1 IJAF O=C(Cc1ccsc1)N1[C@H](c2nc3cncc(Br)c3[nH]2)C[C@@H]2CCCC[C@@H]21 587027104 PCQHIWHRVPRJDD-JQFCIGGWSA-N 445.386 4.857 0 1 IJAF COC(=O)c1ccc2nc([C@H](C)n3nc(C(F)F)c(Cl)c3C(F)F)[nH]c2c1OC 587130565 VVLZCVNQHWSFJD-LURJTMIESA-N 434.777 4.693 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(Br)cc(Br)c1O)O2 587378257 TUIVLOPYBPZPHR-CQSZACIVSA-N 427.092 4.514 0 1 IJAF C[C@H](Oc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1Br)C(=O)O 587505936 WKQZAOWGMJANGD-YUNKPMOVSA-N 445.309 4.886 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H]2CCN(C(=O)OCc3ccccc3)C2)N1 587762900 VCRBBQGIWOWLHA-NVAPDCRFSA-N 447.348 4.822 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@@H]2CCN(C(=O)OC(C)(C)C)C2)N1 587775231 RPDOSNUUKHJSDL-HKMRUAMVSA-N 427.358 4.595 0 1 IJAF CC[C@]1(CC(=O)Oc2cccc(OC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587811565 WBCKIYQPMKWGHF-YEJXKQKISA-N 436.321 4.732 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CCc2ccc(OC[C@H]3CO3)cc2)N1 587829407 CBQRLKLLYIGRPA-JVJLVOBOSA-N 434.349 4.748 0 1 IJAF COc1ccc(-c2ccc(-c3nc4c(F)cnc(Br)c4[nH]3)c(O)c2)cc1OC 587927614 SWCHOLYLNFNLLG-UHFFFAOYSA-N 444.260 4.916 0 1 IJAF CCc1ccccc1[C@]1([C@@H]2CCC[C@H]2C(=O)O)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962559101 BIEFXPDMVJDBHP-WSBMPQEGSA-N 437.580 4.887 0 1 IJAF CCc1ccccc1[C@]1([C@H]2CC[C@@H](C(=O)O)C2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962761255 HHTIKQXMGMZPAW-FSENYNONSA-N 445.481 4.639 0 1 IJAF CC(C)c1nn(-c2ccccc2)cc1[C@H]1N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962967753 BZOUHDJNJWPZQU-LAUBAEHRSA-N 431.870 4.616 0 1 IJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2c1cnc2[nH]cc(C)c2c1 963855553 SDMUDGSCIJXINV-XMSQKQJNSA-N 435.524 4.906 0 1 IJAF CC(C)OC(=O)[C@@]1(c2ccccc2)C[C@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1 1772622508 FGUAQYXGDVSXPL-SQJMNOBHSA-N 427.972 4.533 0 1 IJAF Cc1cc(-c2nc(-c3ccc(F)c(OCC(F)(F)F)c3)n3c2CCOCC3)cc(C)n1 1772623467 ANUWUXXDMUXDKK-UHFFFAOYSA-N 435.421 4.882 0 1 IJAF Cc1cc(NC(=O)c2ccc(C)c(Nc3cc(-c4cccnc4)[nH]c4nccc3-4)c2)n(C)n1 1857637714 IKQQEDBVCMXPRZ-UHFFFAOYSA-N 437.507 4.923 0 1 IJAF CC(C)(CO)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cccc2ccccc12 772401 MKMMFPWFTLNTOG-GGAORHGYSA-N 436.939 4.720 0 1 IJAF CCN(CC)CC[C@@H]1CCCCN1CC(=O)N1c2ccccc2NC(=O)c2ccccc21 5941600 YCVQUIDTOAIVAE-FQEVSTJZSA-N 434.584 4.503 0 1 IJAF COc1cc2c(cc1OC)[C@@](C)(CCCN1CCN(c3ccccc3Cl)CC1)OCC2 27882211 MJPQXRXROMIPNW-RUZDIDTESA-N 445.003 4.748 0 1 IJAF CC(=O)c1cccc(NC(=O)NCCCN2C[C@H]3CC[C@@H]2[C@@H](Cc2ccc(F)cc2)C3)c1 29394027 MKZSQKHBMZZFJJ-UWDQQESISA-N 437.559 4.883 0 1 IJAF C[C@H](CC(=O)OC[C@@]1(CO)C/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)O1)CC(C)(C)C 40872790 CDPGONMMWRHESB-VVGSNODYSA-N 442.474 4.772 0 1 IJAF O=C1OC2(CCC(c3nc4cc(OC(F)(F)F)ccc4[nH]3)CC2)CN1c1cccnc1 64573416 VKKRSBRUGQJKFS-UHFFFAOYSA-N 432.402 4.910 0 1 IJAF COc1ccccc1NC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 72179473 VTAUALAGSKPTHG-UHFFFAOYSA-N 429.480 4.705 0 1 IJAF NNc1ccc(C(=O)NCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cn1 87723538 LHRBRGFLZXACAQ-UHFFFAOYSA-N 446.599 4.587 0 1 IJAF Cc1cccc2cc([C@H](C)Nc3nc(N)ncc3C(F)(F)F)n(-c3ccccc3)c(=O)c12 88346153 OKDDHJYTXRGSNE-AWEZNQCLSA-N 439.441 4.863 0 1 IJAF O=C(N1CCCC1)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1 95665438 QXICVFZJBZMHHM-UHFFFAOYSA-N 442.987 4.719 0 1 IJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H](C)CNCc1ccco1 114098916 IHCXVAZPMQNDAW-QGZVFWFLSA-N 434.964 4.505 0 1 IJAF COc1ccc(CN2CCN([C@H](c3ccccc3OC)[C@H](O)c3ccc(C)cc3)CC2)cc1 169332523 WHBHXJUJBJQVKA-VSGBNLITSA-N 446.591 4.605 0 1 IJAF Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ncc(-c3ccccc3)o2)cc1 169339903 QJNSTNUIXFFGOF-UHFFFAOYSA-N 433.489 4.703 0 1 IJAF CC1(C)O[C@@]23CC[C@@]4(C[C@@H]2C1(C)C)[C@@H]1Cc2ccc(O)c5c2[C@@]4(CCN1CC1CC1)[C@@H]3O5 169373344 MFRSJMQUIFQWSF-RJCNQXPISA-N 435.608 4.805 0 1 IJAF CC(C)n1c(-c2nc3cc(CCO)ccc3[nH]2)cc(Br)c1Br 587004976 HHNQFFCZXNRERF-UHFFFAOYSA-N 427.140 4.672 0 1 IJAF O=C(N[C@@H](c1ccccc1)c1nc2c(Cl)c(Br)cnc2[nH]1)c1ccccc1 587218651 KKQBGEZQAXUYGA-INIZCTEOSA-N 441.716 4.893 0 1 IJAF O=C1C[C@]2(CCc3ccc(I)cc32)Oc2c1ccc1c2CCCC1 587506383 PADSNQKQERALGM-NRFANRHFSA-N 430.285 4.977 0 1 IJAF Cn1ccc([C@@]2(c3ccc(Cl)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 587546765 KNTRXUJXLQISGL-XUZZJYLKSA-N 432.863 4.685 0 1 IJAF Cc1ccc2c(c1N)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C2=O 587577393 KDUQCKRTGPPCDR-QDPGVEIFSA-N 449.462 4.733 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)c2ccccn2)(C(F)(F)F)N1 587708141 ZJJZMGXDAIYGHA-DYZYQPBXSA-N 431.227 4.548 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(I)c2)N1 587737272 DVBYNNULFCNEKB-ABKXIKBNSA-N 446.101 4.816 0 1 IJAF C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587770234 RORJWDBKTKQBQR-MRRFBWAASA-N 427.358 4.595 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@H]2[C@@H]3C[C@H]2N(C(=O)OC(C)(C)C)C3)N1 587776644 XNUMSWTTWLWJSQ-LCRBWXOHSA-N 439.369 4.593 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2c[nH]c(C(=O)O)c2)(C2CCCCC2)N1 587791303 LJNHLHNKNVJNNP-XUSGNXJCSA-N 435.337 4.973 0 1 IJAF CCOC(=O)[C@@H]1CC[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587793395 DWHCGZRDKVCYFZ-JWCWZOIMSA-N 432.333 4.807 0 1 IJAF CCOC(=O)C[C@@]1(c2c[nH]c3ccccc23)N[C@H](C)Cc2ccc(F)c(Br)c21 587801051 CWTCJDGFRAPNKK-DMZKTXOQSA-N 445.332 4.801 0 1 IJAF CCOC(=O)[C@]1(c2ccc(SC)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587845865 ONXJDAXYINUXKF-MPBGBICISA-N 438.362 4.651 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@@H](C)n1ccc(C(F)(F)F)n1 587860923 JWQCJLPMTIGHAP-SNVBAGLBSA-N 432.324 4.694 0 1 IJAF CN1C(=O)C[C@@H]2CN[C@@]3(c4cccc1c42)[C@H](C(=O)c1ccccc1)[C@H]1CC[C@@]3(C)C1(C)C 963022170 HYJWDHYVHQRONC-MGENBWSYSA-N 428.576 4.890 0 1 IJAF COc1cc2c(cc1OC)CN(CCCCOc1ccc3c(C)c(C)c(=O)oc3c1)CC2 1857574597 XUCMEJHZEBONIQ-UHFFFAOYSA-N 437.536 4.644 0 1 IJAF COc1ccc(/N=c2/c3c4c(ccc3cc3n2CCc2cc5c(cc2-3)OCO5)OCO4)cc1 1857581209 YDXOIOVNSAFQQF-RQZHXJHFSA-N 440.455 4.563 0 1 IJAF Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCCCC3)n2)c1 1857601920 RMHNQFQWTVNNAL-UHFFFAOYSA-N 438.553 4.632 0 1 IJAF COC(=O)c1sc(-c2ccc(OC)cc2)cc1Nc1cc(OC)c(OC)c(OC)c1 1857764398 NDWRKPQAZFVONP-UHFFFAOYSA-N 429.494 4.980 0 1 IJAF COC(=O)C[C@]1(C)CC[C@@H](C(C)C)[C@@H]1c1cc(C)c(Br)c(O)c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c1nc2ccc(C(=O)N(C)Cc3ccco3)cn2c1N(C)CCCc1ccccc1 61903440 HGUAWJJWUYHJIG-UHFFFAOYSA-N 430.552 4.831 0 3 IJAF C[C@@]1(C(=O)Nc2ccc3[nH]cnc3c2)CCN1C(=O)c1ccccc1CCc1ccccc1 61907821 IWFCPMOLIHOTFO-MHZLTWQESA-N 438.531 4.591 0 3 IJAF CC(C)c1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCC(C)(C)CO)cc1 772335 UCJOSFXGGMUITQ-UNMCSNQZSA-N 428.960 4.690 0 1 IJAF CCCCOc1cccc([C@H]2[C@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2Cc2ccco2)c1 2161379 YMZIQFJAYPCFMK-YADHBBJMSA-N 435.476 4.512 0 1 IJAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2F)[C@H]1C(=O)NCCCOC 4214017 RFJXHKXIHIYKFL-OALUTQOASA-N 443.357 4.755 0 1 IJAF O=C1CCS[C@@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)N1c1cccc(F)c1 8597466 ZRKZUPVOSFKWKT-DEOSSOPVSA-N 436.483 4.835 0 1 IJAF COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C(=O)C(F)(F)F)cc2)cc1 13557945 HGKYIIKICVDDTF-UHFFFAOYSA-N 442.393 4.945 0 1 IJAF O=C1NN(c2nc(-c3ccccc3)cs2)C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]12 49125057 WLTLEJKKHQFWSX-ZQHBMWIYSA-N 449.535 4.711 0 1 IJAF CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(I)ccc21 62224832 HSDFFHIZEGNLSD-IBGZPJMESA-N 425.285 4.546 0 1 IJAF Cc1ccc(Nc2nn3c(-c4ccc(S(=O)(=O)c5ccccc5)cc4)nnc3s2)cc1 66258838 HUUNTESROWVRKH-UHFFFAOYSA-N 447.545 4.738 0 1 IJAF CN(C)[C@H]1CC[C@H]2[C@@H]3CCc4cc(OC[C@H](O)CNC(C)(C)C)ccc4[C@H]3CC[C@@]21C 66263354 RSOVNZKHWXPMSD-DZEWGDMISA-N 428.661 4.601 0 1 IJAF COc1cc(COc2cc(O)cc(OCc3cc(OC)cc(OC)c3)c2)cc(OC)c1 71317211 NRSVRCTVJJHSFW-UHFFFAOYSA-N 426.465 4.585 0 1 IJAF O=C(O)Cn1c2c(c3cc(F)ccc31)CCN(Cc1ccc(C(F)(F)F)cc1)C2=S 73198539 WSKLGMKCEUCXCV-UHFFFAOYSA-N 436.430 4.618 0 1 IJAF CCCCNC(=O)c1csc(N(C(=O)NCc2ccccc2)c2ccccc2OC)n1 82074905 JIALUDVFZKCBHR-UHFFFAOYSA-N 438.553 4.730 0 1 IJAF CC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)[C@@H]1CCCO1)c1ccc(C(C)(C)C)cc1 95598172 RPCLJHSMJZUTQO-VXKWHMMOSA-N 437.584 4.547 0 1 IJAF CCN1CCc2ccc(OCCCN3CCN(c4cccc5sccc45)CC3)cc2C1=O 115093398 HOTLVLKNIWVDRD-UHFFFAOYSA-N 449.620 4.511 0 1 IJAF O=c1c2c([nH]n1-c1ccc(C(F)(F)F)cc1)N[C@H](c1ncccc1C(F)(F)F)CC2 137796936 IFSKARVSVNXCMC-AWEZNQCLSA-N 428.336 4.698 0 1 IJAF CCC1(CC)C[C@@H](NC(=O)Nc2cccc3c2CNC(=O)N3C)c2cc(F)ccc2O1 144088183 YVBZMPAMHYXSFA-GOSISDBHSA-N 426.492 4.689 0 1 IJAF COc1cccc(N2CCN(c3cc(O)n(-c4ccc(Cl)c(Cl)c4)c3O)CC2)c1 169691693 FTCMDUYMAPSHSY-UHFFFAOYSA-N 434.323 4.531 0 1 IJAF COc1ccc(C(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@@H]4[C@H](C)C(=O)O[C@@H]4[C@H]2[C@H]3C)cc1 261097603 FSLWIQWUZSYLBI-GGIZEZCWSA-N 440.565 4.658 0 1 IJAF COc1ccc(-c2nnc(-c3ccc4nc([C@H]5C[C@H]6C=CC[C@@H](C5)C6=O)[nH]c4c3)o2)cc1 586884071 GTYANGQJOMFLOK-RYRKJORJSA-N 426.476 4.927 0 1 IJAF O=S(=O)(/C=C\c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1)c1ccccc1 586924726 UMAKAUKLHFXRIX-SREVYHEPSA-N 431.233 4.789 0 1 IJAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccc(Cl)cc4[nH]3)ccc2s1 587033963 DAXIUZWCCYQNEO-UHFFFAOYSA-N 443.912 4.763 0 1 IJAF FC(F)(F)c1nn(CCc2nc3ccc(Br)nc3[nH]2)c(C2CC2)c1Cl 587117306 RIASRVOMBAMKDK-UHFFFAOYSA-N 434.647 4.709 0 1 IJAF CC(C)Oc1cc2nc([C@]3(C)Cc4ccc(F)cc4C(=O)O3)[nH]c2cc1Br 587171943 CMBRIBALYRFMSX-FQEVSTJZSA-N 433.277 4.880 0 1 IJAF Clc1ccc(I)cc1-c1nc2cc(Br)ncc2[nH]1 587183533 XODVRYOMDNFSTI-UHFFFAOYSA-N 434.462 4.645 0 1 IJAF FC1(F)Oc2cc3nc(/C=C\c4cccc(I)c4)[nH]c3cc2O1 587184435 SSPJDWJXULZJOP-PLNGDYQASA-N 426.160 4.659 0 1 IJAF O=C(c1c(Cl)cccc1Br)c1c(CO)oc2cc(Br)cnc12 587274683 YXHNADIMBVIZPQ-UHFFFAOYSA-N 445.494 4.730 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1ccc(=O)n(Cc4ccc(Cl)c(Cl)c4)c1)[C@@H](C2)C3=O 587421442 LZQCFJLESBEWKY-QMHKHESXSA-N 442.298 4.701 0 1 IJAF CCCS(=O)(=O)Nc1ccc(F)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1F 587509129 XGJLXAAZPFYOJM-LJQANCHMSA-N 435.492 4.702 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccn2-c2ccc(C(=O)O)cc2)N1 587754270 LGBPSSBLYRKBNZ-MPBGBICISA-N 429.289 4.701 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC[C@H]3CC[C@H]2N3C(=O)OC(C)(C)C)N1 587772778 WPXGBBUERKZLNQ-INIGYJEHSA-N 439.369 4.880 0 1 IJAF COC(=O)Cc1ccccc1-c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587783013 CHTRGEZAUUMQOW-UHFFFAOYSA-N 429.192 4.607 0 1 IJAF CCOc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1COC(C)=O 587801640 MVTMQJFXWIGQDK-LAJNKCICSA-N 436.321 4.674 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(-n2nc(C)cc2C)nn1 587865730 HAKQIPNVASKVRF-UHFFFAOYSA-N 428.418 4.549 0 1 IJAF Cc1ccc(OCC(=O)O)c2c1[C@H](C)C[C@]21c2cccc(F)c2CCN1[C@H]1CCSC1 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CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1cc(-c2ccccc2)[nH]n1 13559133 DCSWPRCIUSJRHW-SFHVURJKSA-N 442.560 4.550 0 1 IJAF O=C(O)[C@H]1Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)ccc2O1 13671813 QBESIOYKBFOJER-GOSISDBHSA-N 446.805 4.517 0 1 IJAF FC(F)(F)Oc1ccc(Nc2nnc(-c3cccnc3CCc3ccncc3)o2)cc1 14946590 DAEICTYVNLISOG-UHFFFAOYSA-N 427.386 4.954 0 1 IJAF CCN(CC)CC(=O)O[C@H]1CC2(N(C)C)C[C@H](c3ccccc3)C1[C@H](c1ccccc1)C2 28863245 UEUBYTWMTBOKMC-YLXMQDSISA-N 434.624 4.922 0 1 IJAF CCCc1nc2ccc(Cl)nc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 38839588 IGDXKUUCEWAYIW-UHFFFAOYSA-N 429.915 4.933 0 1 IJAF Nc1ncc(-c2cccc(OCc3ccccc3)c2)cc1-c1nnc2ccc(Cl)nn12 45334763 CVMHHFVYWSFSAF-UHFFFAOYSA-N 428.883 4.668 0 1 IJAF COc1ccc(-c2cc(C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)O)c(C)o2)cc1 45386389 VXXTXOXICOOAFL-HSZRJFAPSA-N 429.472 4.843 0 1 IJAF O=C(NC1CCCCC1)N1CCC(N[C@H](c2ccc(Cl)cc2)c2cccnc2)CC1 72101237 HDBLROBNWPJKMF-HSZRJFAPSA-N 426.992 4.921 0 1 IJAF O=C(Nc1ccc(-c2ccnc3nc[nH]c23)cc1)Nc1cccc(C(=O)N2CCCCC2)c1 73258744 BCHDNCPTPUSOHL-UHFFFAOYSA-N 440.507 4.895 0 1 IJAF CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2coc3ccc(C)cc3c2=O)C2=C(O)CCCC2=N1 101471937 NCODQBRTUJNSGU-WAIKUNEKSA-N 449.503 4.632 0 1 IJAF O=C1[C@H]2C[C@H]2C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)=NN1c1ccc(F)cc1 103260480 MIFDMQMAVDEZME-RPWUZVMVSA-N 433.527 4.608 0 1 IJAF Cn1c(C(=O)c2ccc(Oc3ncccc3C3(F)CCOCC3)cc2)nc2ccccc21 143455877 YJBIWAYKFLRZBO-UHFFFAOYSA-N 431.467 4.967 0 1 IJAF C[C@H](Cc1ccccc1)C(=O)O[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O 169315439 GVPXUUYQAHCSRW-GYCJOSAFSA-N 432.907 4.878 0 1 IJAF CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 299874908 CCTSERHYRCBKLR-JBRSBNLGSA-N 448.950 4.986 0 1 IJAF O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc2nc([C@@H](O)c3cccc(O)c3)[nH]c12 586893112 UFYMOIQGFPPSEY-IBGZPJMESA-N 427.382 4.621 0 1 IJAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(C)c(C)ccc4[nH]3)cc2)cc1 586943842 AKDYRJJWFIYNCS-UHFFFAOYSA-N 433.533 4.528 0 1 IJAF CC(C)Oc1cc2nc(-c3nc(Cl)cnc3Br)[nH]c2cc1Br 587005811 UMMOWWHQNHJYRK-UHFFFAOYSA-N 446.530 4.986 0 1 IJAF Cn1nc(C(F)(F)F)cc1-c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587118448 QAYFSHATYPBXAE-UHFFFAOYSA-N 429.118 4.643 0 1 IJAF CCOc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(Br)c(Cl)c1O 587412642 JOASWWUPAXSAIL-NSPYISDASA-N 439.689 4.704 0 1 IJAF COc1cc2c3c(c1)O[C@](C)([C@@H](C)Oc1ccc4c5c(c(=O)oc4c1)CCCC5)[C@@H](C2)C3=O 587450792 GLVYKSWQGDASNJ-KWRBSRFISA-N 446.499 4.654 0 1 IJAF CCCc1c(O)ccc2c1O[C@](CC(=O)OCC)(c1cc(F)c(F)c(F)c1F)CC2=O 587466463 NYRYZMGTHFBSEF-JOCHJYFZSA-N 440.389 4.715 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(Cc1ccc2ccccc2c1)C(=O)O 587604655 VAIQVZPPNCBCNJ-NVQXNPDNSA-N 426.424 4.573 0 1 IJAF COc1cc(Br)ccc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587677157 GZQSZSBFXSWTSN-HUTHGQBESA-N 429.127 4.983 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(N(C)C)nc3ccccc3c2O)N1 587756644 RMNVINHOPIIZOJ-NSPYISDASA-N 430.321 4.532 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3cccc(CO)n3)cc2)N1 587772863 PHVIYRUNPNIKPE-WHEQGISXSA-N 427.317 4.766 0 1 IJAF CCOC(=O)Nc1snc(C)c1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587854030 BBLCXIXKMALEAJ-DYBLOJMWSA-N 442.354 4.719 0 1 IJAF Cc1ccc([C@]2(c3ccc(O)cc3)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962656360 AJQGBJOBTMCUGZ-NSOVKSMOSA-N 438.527 4.639 0 1 IJAF CC(C)(C)OC(=O)[C@@H]1[C@H]([C@@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)C1(C)C 963184719 TVRGROXFNHTXBJ-LVQVYYBASA-N 447.881 4.613 0 1 IJAF O=C1[C@@H](c2ccccc2)CCCN1C[C@@H](O)Cn1c2ccc(F)cc2c2cc(F)ccc21 1857753531 GBLCFAROOXONNX-NHCUHLMSSA-N 434.486 4.840 0 1 IJAF COc1ccc(-c2nnc(C[C@@H]3C[C@H](C(C)C)[C@@H](CN4CCC(O)CC4)C=C3C)o2)cc1 2356300662 LAHUNLSQGHLDDJ-YZUZCNPQSA-N 439.600 4.599 0 1 IJAF CC1(C)OC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@H](O)[C@H]4C[C@@]23CC[C@]42COC(C)(C)O2)O1 2356429952 LQHBKUYCJYPDKL-XWWFTANSSA-N 432.601 4.573 0 1 IJAF Cc1cc(N2C(=O)C(=O)[C@H](C(=O)c3cc4ccccc4o3)[C@H]2c2ccc(Cl)cc2)no1 2251941 VIAWGGJQNLLBOF-VQTJNVASSA-N 434.835 4.539 0 1 IJAF CCCCCCC1=NO[C@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)NCCCN1CCCC1=O 4214318 IADCAFYACFGBSA-JWQCQUIFSA-N 441.616 4.953 0 1 IJAF CCCCc1oc2ccccc2c1COc1cccc(/C(C)=C/Cn2oc(=O)[nH]c2=O)c1 13558172 RRTCWSDHRZBKEL-GHRIWEEISA-N 434.492 4.901 0 1 IJAF Oc1ccc(Cc2cc(Br)c(O)c(Br)c2)cc1Br 28979768 CAACPSHFXPZNGM-UHFFFAOYSA-N 436.925 4.976 0 1 IJAF biogenic O=C(c1ccccc1)C(C(=O)c1ccccc1)(c1cccc2ccccc12)P(=O)(O)O 29479011 HKSUKLUJJBYUNP-UHFFFAOYSA-N 430.396 4.979 0 1 IJAF CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@H]12 34025198 XOWMGPADTDPJHZ-RGJOZELMSA-N 428.594 4.708 0 1 IJAF COc1cc(CN(CCN)C(=O)O[C@@H](C)c2ccccc2)ccc1OCc1ccccc1 35076020 URRBLVUOXIGNQR-FQEVSTJZSA-N 434.536 4.933 0 1 IJAF O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1)c1ccc(Cl)c(C(F)(F)F)c1 45495423 XPCRMXRVIDPQEY-UHFFFAOYSA-N 448.788 4.968 0 1 IJAF Cc1cc(C)c2c(c1C)O[C@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)CC2 73314445 RUAAPYPVRBOYLH-YKSBVNFPSA-N 425.550 4.669 0 1 IJAF O=c1ncn(Cc2ccc(F)cc2F)c2ccc(Oc3cccnc3C(F)(F)F)cc12 96927618 ZZFCUTQCFORECW-UHFFFAOYSA-N 433.336 4.929 0 1 IJAF CCCN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H]1CCN(Cc2ccccc2)C1 114100101 BZPOQVDLQZKWIP-NRFANRHFSA-N 442.987 4.762 0 1 IJAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1cccnc1Cl 169695579 NTSDKOUHWRNOTR-OALUTQOASA-N 438.936 4.962 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@H]4CC[C@H]5C[C@@H](N)CC[C@]5(C)[C@@]4(O)CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 255270462 TYTOQBWFLJGSRP-RFGPBLIYSA-N 431.661 4.875 0 1 IJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1ccc(F)cc1 299878460 JCOOCMZIZQCKNS-XWAJMFIASA-N 441.499 4.765 0 1 IJAF Cc1cc(-c2n[nH]c3cc(N[C@@H]4N[C@H](c5ccc(Cl)cc5)C[C@H](C)O4)ncc23)ccn1 473236370 AGWMPBOHXOEXMI-FAHJTYSBSA-N 434.931 4.817 0 1 IJAF O=S(=O)(c1cc(-c2nc3cc(F)cc(F)c3[nH]2)ccc1Cl)N1CCc2ccccc21 586954773 GYIUGRCLGRUDIJ-UHFFFAOYSA-N 445.878 4.913 0 1 IJAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3cc(Br)cc(C)c3[nH]2)cc1 587041097 CUXVMYAXGYTGFK-KRWDZBQOSA-N 446.370 4.920 0 1 IJAF Cc1cc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2cc1F 587107933 NNQMBYVOTKJXLM-MRXNPFEDSA-N 427.423 4.555 0 1 IJAF COC(=O)c1ccc(Oc2ccc3nc(CCC(=O)Nc4cccc(F)c4)[nH]c3c2)cc1 587163965 WJFGIMVVFSMBPC-UHFFFAOYSA-N 433.439 4.852 0 1 IJAF FC(F)(F)c1ccc(-c2nc3cc4c(cc3[nH]2)OCO4)c(I)c1 587178825 MDSTUCPMTVGRPN-UHFFFAOYSA-N 432.139 4.582 0 1 IJAF COc1cccc([C@@]2(/C=C/N(C)C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587332845 DSDQOPKHGXTJHE-XOPPCCJWSA-N 433.479 4.870 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2([C@H]3CC[C@H]2N(Cc2ccccc2)C3)[C@@H]1c1ccc(F)cc1 587339614 QUPQEYHKUFWROB-OTBYNZDMSA-N 429.491 4.923 0 1 IJAF CC1(C)COC2(CCC3(CC2)Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)OC1 587356626 KUHRUSQQORESMP-NRFANRHFSA-N 426.484 4.972 0 1 IJAF Nc1nc(C[C@@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cs1 587373902 JOQHHYRKAXNHHF-DHLKQENFSA-N 446.503 5.067 0 1 IJAF COc1cc2c3c(c1)O[C@@](CSc1nc(C)c(C)[nH]1)(c1c[nH]c4ccccc14)[C@@H](C2)C3=O 587452742 OYBPEZZSKYIEKY-AVRWGWEMSA-N 445.544 4.952 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](c1ccc(OC)cc1)([C@H](O)c1ccc(OC)cc1)CC2=O 587483127 VGGKZKZWCHUABS-SXOMAYOGSA-N 448.515 4.956 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(c2ccc(O)cc2)=COc2cc(O)cc(O)c21 587492461 QRBVWQLACDQCNK-AREMUKBSSA-N 446.455 4.756 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1sc(Br)c3c1OCCO3)CC2=O 587495046 OTFZFRGSKLMTJX-CYBMUJFWSA-N 425.300 4.646 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1OCCN1CCCC1 587585130 CLVJDWKUBHTDFC-OZXSUGGESA-N 431.488 4.570 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCCN(C(=O)Oc1ccccc1)CC2 587598696 YCAWYEURCUNLST-NVQXNPDNSA-N 445.471 4.778 0 1 IJAF O=C(c1ccc(OC(F)F)cc1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655796 QZHAFWAAEUHISN-UHFFFAOYSA-N 428.341 4.632 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3cccnc3C(=O)O)cc2)N1 587773714 RLFMBCAJWDDBLU-ODXCJYRJSA-N 441.300 4.972 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)c1c(O)cccc12 587830545 DABSOWJTVOKCAI-SFDCACGMSA-N 438.296 4.664 0 1 IJAF Cc1ccc2c(c1)OC=C(/C=C\C(=O)O)[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587840206 WOIZRUBRQRLRBQ-KMTAEUQXSA-N 444.300 4.592 0 1 IJAF O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1-c1nc(N2CCCCC2)ncc1F 587944187 CMGUREMIXIUDNO-UHFFFAOYSA-N 428.895 4.734 0 1 IJAF NC(=O)c1cccc(-c2ccc(-c3cc(C(=O)NC45CC6CC(CC(C6)C4)C5)no3)cc2)c1 653848635 ATKXBVSXTLXSMO-UHFFFAOYSA-N 441.531 4.806 0 1 IJAF COc1c(Cc2cccc(C)c2C)cc(=O)n2c1SC[C@@H]2c1nc(-c2ccccc2)no1 1857564775 HJZBTPNRQBPIKG-HXUWFJFHSA-N 445.544 4.810 0 1 IJAF Cc1ccc2nc(NC(=O)c3cccc(C(F)(F)F)c3)c(C(=O)NC3CCCCC3)n2c1 1857618855 CSQOIASJIGKQSF-UHFFFAOYSA-N 444.457 4.976 0 1 IJAF Cc1ccc(C(=O)Nc2ccc(OC[C@H]3COC(C)(C)N3C(=O)OC(C)(C)C)cc2)cc1 1857637180 JEMOUUCBGOABQR-FQEVSTJZSA-N 440.540 4.998 0 1 IJAF CC[C@@H]1Cc2cc(O)ccc2-c2c(OC)cc3c(c21)C[C@H](O)[C@@H](c1ccc(O)c(OC)c1)O3 2356600806 ZOKGSPTXCVIQHH-KWRBSRFISA-N 448.515 4.869 0 1 IJAF C[C@H]1CCCC=C[C@H]2CC[C@H](OC(=O)c3cccc(Br)c3)[C@@H](CC(=O)O1)O2 2356650399 CXNXZZJPLGLUHA-UDTPNQRGSA-N 437.330 4.584 0 1 IJAF CC(=O)OC[C@]1(C(=O)O)CCC[C@@]2(C)[C@@H]1CC[C@@]13C[C@H](CC[C@H]12)[C@H](COC(=O)C(C)C)C3 2356738766 YXAGJAFSQKHJEB-LVSNVPHYSA-N 448.600 4.843 0 1 IJAF Nc1c(Cl)cc([C@H](O)CNCCCCCOCCc2ccccc2)cc1C(F)(F)F 3783334 BYWIOCSVZDRNDP-HXUWFJFHSA-N 444.925 4.994 0 1 IJAF C/C=C/[C@@H]1C[C@H](OC(=O)[C@@H](C)CC)[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=C[C@H]2C1 3925402 CUCZESZCSRJKHQ-ZQLHKXBASA-N 432.601 4.832 0 1 IJAF CN1C(=O)c2ccccc2[C@H](C(=O)NCc2ccc(F)cc2)[C@@H]1c1c[nH]c2ccccc12 9559659 YTRFBNZSAKFIFB-ZEQRLZLVSA-N 427.479 4.534 0 1 IJAF CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn(C)n2)cc1 13833595 PRGCYHZKGCRFQQ-UHFFFAOYSA-N 442.567 4.788 0 1 IJAF Cc1n(CCCCC(C(N)=O)(c2ccccc2)c2ccccc2)cc[n+]1Cc1ccccc1 26823173 YCKSXONWBYRMPL-UHFFFAOYSA-O 438.595 4.774 0 1 IJAF O=C(O)COc1ccc(-c2cc(F)cc(F)c2)cc1C(=O)c1cnn(-c2ccccc2)c1 36127023 YJNAKVPVZRVYIY-UHFFFAOYSA-N 434.398 4.512 0 1 IJAF O=C(N/C=C/c1ccc(F)cc1)[C@H](c1csc2ccc(Cl)cc12)P(=O)(O)O 40585132 WYJAXLRHJUBHGU-OZSKJFCKSA-N 425.805 4.700 0 1 IJAF Cc1cc(OCCCN2C[C@@H]3CCCN(C)[C@H]3C2)ccc1-c1nc2ccc(F)c(C)c2[nH]1 58538342 RCRPDVSTEDUJHC-CYFREDJKSA-N 436.575 4.781 0 1 IJAF CCCCc1cc(OC2CCN(CC[C@@H](C)S(=O)(=O)CC)CC2)c2ncccc2c1 59028565 UJLZUVUUHZVHFF-LJQANCHMSA-N 432.630 4.634 0 1 IJAF CCc1cccc([C@@H](C)CC)c1/N=c1\cc2n(c(=O)n1C)CCc1cc(OC)c(OC)cc1-2 100786468 GYPJCTMOLPJZGD-YDGIFSQASA-N 447.579 4.735 0 1 IJAF C[C@H](CO)CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C 138536628 BLAWZIKKZHLPBD-PUHUBZITSA-N 434.661 4.748 0 1 IJAF O=C(C1CCCCC1)N1C[C@H](O)[C@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccccc1 169355418 SVYKXKYTDDKNKY-SDHSZQHLSA-N 448.542 4.540 0 1 IJAF CCOc1ccccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169694954 FGVLJAQVFYZUDP-FGZHOGPDSA-N 446.503 4.629 0 1 IJAF CCOc1ccc(Br)cc1/C=C\C(=O)Nc1ccc2c(c1)CN(C)CCC2 206764295 ZJNZRCAZJOBNDK-XFFZJAGNSA-N 429.358 4.878 0 1 IJAF Cc1n[nH]c(C)c1-c1nc(NC[C@@H](N)Cc2ccccc2)c2c3c(sc2n1)CCCC3 223691572 GNUFHHDGGKKPHR-KRWDZBQOSA-N 432.597 4.559 0 1 IJAF Brc1ccc([C@@H](c2nc3cc4c(cc3[nH]2)OCCCO4)N2CCCC2)cc1 586985200 LLBAXNAUXVKXNM-FQEVSTJZSA-N 428.330 4.672 0 1 IJAF CC(C)(C)OC(=O)N1C[C@H]2Cc3c(nc4ccc(O)c5c4c3-c3ccccc3C5=O)C[C@H]2C1 586987921 IBOICGJKEMFSQB-CABCVRRESA-N 442.515 4.734 0 1 IJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(-c3cnc(Cl)s3)[nH]c2c1 587022859 AULZHWCYOCUBPI-UHFFFAOYSA-N 425.322 4.794 0 1 IJAF C[C@@]1(c2cn(CC(=O)O)c3ccccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338492 CNONIYIGAGTXAX-RSXGOPAZSA-N 445.446 4.845 0 1 IJAF O=C1c2ccc(O)cc2O[C@](c2cccc(F)c2)(C2CCNCC2)[C@H]1c1ccc(F)cc1 587339456 VZZGFFUNJBYKMT-AHWVRZQESA-N 435.470 4.924 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cnn(-c3ccccc3)c1)(c1cc(F)ccc1O)O2 587386777 XISQRSWFXYCZQE-RUZDIDTESA-N 429.451 4.517 0 1 IJAF COc1c(Br)cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(O)c1OC 587499662 OBXXATDDWGMNNN-KRWDZBQOSA-N 433.298 4.757 0 1 IJAF CC(C)(C)OC(=O)NC[C@H](Cc1ccncc1)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587514150 VRQWYWQSIHTLPY-CVDCTZTESA-N 436.552 4.678 0 1 IJAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(Br)c1 587541759 VAIFMSSHLNOOGG-NQIIRXRSSA-N 427.250 4.866 0 1 IJAF Cc1nn(Cc2ccccc2)c(C)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582775 QXQSLDIJFONTSJ-ZEQKJWHPSA-N 426.472 4.957 0 1 IJAF CCc1ccc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2N2CCOCC2)cc1 587623799 PXCLIIQAWWOKGW-UHFFFAOYSA-N 425.330 4.873 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ncc(F)cc2Br)N1 587736447 VYEMKYWUVUCHCP-PWJLMRLQSA-N 432.106 4.683 0 1 IJAF Cc1ccc(-n2nc(C)c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c2O)cc1 587760054 WVRVWUFPLJKUEH-YUNKPMOVSA-N 430.321 4.720 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2ccccn2)(c2ccco2)N1 587768473 CZHFZFZQDXWAMY-LRTDBIEQSA-N 429.289 4.627 0 1 IJAF COc1ccc(NS(=O)(=O)c2ccc3nc(COC/C=C/c4ccccc4)[nH]c3c2)cc1 587780861 KQDDXJQMPXEQAQ-VMPITWQZSA-N 449.532 4.602 0 1 IJAF CCS(=O)(=O)c1ccc(Cl)cc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587850093 OYEQLDWICRZMGP-XTZNXHDOSA-N 446.769 4.659 0 1 IJAF CC1(C)[C@H](OCc2ccccc2)C[C@@]12c1ccccc1C[C@]1(C3CCC3)C(=O)NC(=O)N12 962664191 KKBMYLZDBNAOBN-VYCLJVNGSA-N 430.548 4.544 0 1 IJAF COc1cc(CNC(=O)OC(C)(C)C)ccc1[C@H]1c2ccc(F)cc2C[C@H]2CCCN21 963106136 QUTWKUKAGBWMEU-AUSIDOKSSA-N 426.532 4.969 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@H]2c1cn(Cc2ccccc2)nc1-c1cccnc1 963636672 ROMPMWHYZLVBFO-MYUZEXMDSA-N 440.547 4.634 0 1 IJAF N=c1[nH]c2cc(-c3ccc(CCCc4ccccc4)cc3)ccc2c(=O)n1C[C@@H]1CCCO1 1857643468 LOBCJUCVSNWELD-DEOSSOPVSA-N 439.559 4.830 0 1 IJAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2ccc(F)cc2)c1 767053 RCPWIGXJHMSSKE-ZCYQVOJMSA-N 432.495 4.675 0 1 IJAF CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4[nH]ccc4c3)c(Cl)c2)CC1 13862551 SWIQOJQBTDWCRB-XVNBXDOJSA-N 439.968 4.676 0 1 IJAF COc1cccc(OC)c1OCCNC[C@H]1C(=O)c2ccccc2C[C@H]1c1ccccc1 26815609 PDAVXRWJDNCAQA-XZOQPEGZSA-N 431.532 4.511 0 1 IJAF CN(C)CCOc1ccc([C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]3CCc4cc(O)ccc4[C@@H]23)cc1 31391321 VBPPJMXMMHJPDP-JZFZMOLRSA-N 435.608 4.943 0 1 IJAF O=C(CN(CC1CCC1)C(=O)c1ccc(-c2ccccn2)cc1)Nc1cc(F)cc(F)c1 72125762 IRZFZRJGCRCJCH-UHFFFAOYSA-N 435.474 4.908 0 1 IJAF 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CC(C)(C)OC(=O)N[C@H]1CC[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587335800 MGCRTJHKRJYSLJ-YFBXQHAESA-N 427.472 4.706 0 1 IJAF CCOC(=O)[C@@](C)(OC(C)=O)c1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1 587362807 KYOMUTACGFPPDK-VWLOTQADSA-N 433.460 4.998 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1cc(F)cc(I)c1)CC2=O 587470700 GSFSPZQUEKVQNV-KRWDZBQOSA-N 426.225 4.795 0 1 IJAF CCCc1c(O)ccc2c1O[C@](c1cccs1)(c1sc(C)nc1C(=O)O)CC2=O 587492910 DBGWLMQOFKBRDH-OAQYLSRUSA-N 429.519 4.778 0 1 IJAF COc1ccc(I)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587508330 UWDNZFIVQOAAEE-LJQANCHMSA-N 434.273 4.885 0 1 IJAF CC(C)[C@H](CNC(=O)OC(C)(C)C)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572243 OPIUGXOKORYXIA-DKZVUGQWSA-N 427.497 4.519 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]c3nccc(Br)c23)N1 587683380 OWYWTIPXJJGTEK-PWJLMRLQSA-N 439.126 4.851 0 1 IJAF COC(=O)C[C@@]1(c2ccc(Cl)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587696223 DOKHFSAZLMKBGF-WLRWDXFRSA-N 426.713 4.583 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1cc(Cl)c(Cl)cc12 587703443 YSZPTCLXHRLXGK-BWKAKNAASA-N 430.104 4.625 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(C(=O)OC(C)(C)C)[C@H](C)C2)N1 587773289 YBHCFFICIVZUHS-RDXCRGQUSA-N 427.358 4.737 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccncc2)(c2ccc(C(=O)O)cc2)N1 587776239 CFVDPQIPCFRBGY-XMHCIUCPSA-N 441.300 4.508 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ncc(-c3ccco3)[nH]2)(c2ccco2)N1 587794139 SVLVOQUJFWZQMR-XUSGNXJCSA-N 442.288 4.990 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2C(c2ccc(O)cc2)(c2ccc(O)cc2)N1 587831548 HXAVYQAPRGZLFH-CYBMUJFWSA-N 428.301 4.826 0 1 IJAF CC(C)CS(=O)(=O)c1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587847123 FZULQWQCCVWGBP-RBZFPXEDSA-N 440.378 4.642 0 1 IJAF CCCCS(=O)(=O)c1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587852300 ZRGQCGOSCIWYGP-XCLFUZPHSA-N 440.378 4.786 0 1 IJAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]12C(=O)Nc1c(Cl)cccc12 961782863 KVKOTPHEFQPTDY-XMMPIXPASA-N 439.943 4.687 0 1 IJAF Cc1c(F)ccc2c1[C@H](c1cc(Br)cc(I)c1)NCC2 962296190 FKYUQKHKIGTLBN-INIZCTEOSA-N 446.101 4.736 0 1 IJAF Cc1ccc2[nH]cc([C@@]3(C(F)(F)F)N[C@H](C(=O)C(F)(F)F)Cc4ccccc43)c2c1 962729901 KZEMPVLTYNJWNQ-HKUYNNGSSA-N 426.360 4.928 0 1 IJAF COc1ccc(Cl)c2c1CCN[C@]2(CC(=O)c1ccc(Br)cc1)C(F)F 963258136 NWWMWKRWZNLIBG-IBGZPJMESA-N 444.703 4.990 0 1 IJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(CC(=O)Nc1ccc(F)cc1F)C(C)(C)C 963640573 WJJOYZOVWXUADD-JBEBIEQOSA-N 432.511 4.786 0 1 IJAF CC[C@H](C)n1nccc1[C@H]1c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963841060 GJZMNHCEWLPNFS-AQOAWAETSA-N 427.545 4.888 0 1 IJAF C[C@@H](c1cccc(NC(=O)c2cccnc2)c1)N1CCC(C(=O)NC2CCCCC2)CC1 1772641630 ZZRJRTXHQWGKPU-IBGZPJMESA-N 434.584 4.556 0 1 IJAF CC(=CCCC1=CC(=O)O[C@@H]1O)CCC=C(C)CCC[C@H](C)C[C@]1(O)C=C(C)C(=O)O1 2356803273 WWTQBPIDUSLADK-PNTFMKQHSA-N 432.557 4.629 0 1 IJAF N=C(N)c1cccc(Cn2c(C(=O)NCc3ccc4ccccc4c3)cc3c(O)cccc32)c1 3831907 JJTQSSVDILCXCV-UHFFFAOYSA-N 448.526 4.762 0 1 IJAF CCN(CCCNC(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1)Cc1ccccc1 8599364 DKLSAWSOANZBFP-UHFFFAOYSA-N 447.604 4.878 0 1 IJAF O=C(O)[C@@H]1Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)ccc2O1 13671811 QBESIOYKBFOJER-SFHVURJKSA-N 446.805 4.517 0 1 IJAF C[C@H]([C@H]1CN(c2ccccc2)CCN1C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1 26720536 OYRXYIUNONBFEX-WZONZLPQSA-N 446.422 4.738 0 1 IJAF Cc1n(CCC(C(N)=O)(c2ccccc2)c2ccccc2)cc[n+]1Cc1ccccc1Cl 26752049 BOBFXPYGHIPZDA-UHFFFAOYSA-O 444.986 4.647 0 1 IJAF O=C(c1ccc(-c2ccccc2)cc1)N1c2c(sc3ccccc23)C(O)=NS1(=O)=O 27736268 GTTHXQPTXIHOOD-UHFFFAOYSA-N 434.498 4.778 0 1 IJAF Cc1nc2cc(C(F)(F)F)ccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1 40411569 KOIGSMNZEUZGPK-UHFFFAOYSA-N 431.458 4.578 0 1 IJAF CN1CCOc2cc(S(=O)(=O)Nc3sccc3-c3nc4ccccc4s3)ccc21 43119979 VZBTZXQDVRJHLP-UHFFFAOYSA-N 443.575 4.654 0 1 IJAF Cc1ccc(-c2nccs2)c(C(=O)N2C[C@H](COc3ccc(F)cn3)CC[C@H]2C)c1 43201233 UHNNEXBYILYIFC-IAGOWNOFSA-N 425.529 4.972 0 1 IJAF Cc1noc(NC(=O)N2CCC3(CC2)C[C@H](c2cccc(OC(F)(F)F)c2)CO3)c1C 73166135 IJVPOAVRJTVNSN-INIZCTEOSA-N 439.434 4.761 0 1 IJAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)Cc1ccccc1 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O=C(O)CCc1c(-c2ccc3c(c2)OCCO3)nc2cccc3c2c1-c1ccccc1C3=O 587208948 HEILLAVVOFEMST-UHFFFAOYSA-N 437.451 4.902 0 1 IJAF O=C(O)CC[C@@]1(c2ccc(F)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587331396 JJUCZMASLVSWMI-UPVQGACJSA-N 442.389 4.929 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1c(Br)ccc(Br)c1F)[C@@H](C2)C3=O 587425713 GRJMGGPHRVUTEG-XYZCENFISA-N 442.078 4.848 0 1 IJAF CCN1CCC[C@@H]1Cn1c(C)cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C 587576166 HXFGVERNDQSNID-WMEMMNBJSA-N 446.547 4.998 0 1 IJAF COc1cc2c(cc1OC)[C@]1(CC2(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587600189 MTOKEEIXNFDMQZ-GJZUVCINSA-N 432.472 4.948 0 1 IJAF CCCCS(=O)(=O)c1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587605071 AXAAYCDJOVDCBB-XUZZJYLKSA-N 438.501 4.669 0 1 IJAF CCN(CC)c1ccc(-c2nn(C(=O)Cc3ccc(F)cc3)c(=O)c3ccccc23)c(O)c1 587667778 RZMMJMADYGEYID-UHFFFAOYSA-N 445.494 4.637 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc[nH]2)(c2cc(Cl)ccc2N)N1 587695973 KHWBMYJDEHBSKI-PRWKNARSSA-N 434.740 4.978 0 1 IJAF Cc1ccc([C@]2(CCn3ccnc3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587753872 KCZRSMRKSAKYCJ-ZHRRBRCNSA-N 428.349 4.961 0 1 IJAF COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(C(=O)O)oc12 587829990 RYXMDJSZMDVXFY-LZVRBXCZSA-N 434.261 4.665 0 1 IJAF C[C@H](c1ccccc1)N(C(=O)c1cc(Cl)c(O)cc1O)c1ccc(C(=O)N(C)C)cc1 653668877 JMALBNYGAWYQAU-OAHLLOKOSA-N 438.911 4.861 0 1 IJAF Cc1c(F)ccc(C(=O)Nc2ccc(-c3ccncc3)cc2N2CCN(C)CC2)c1Cl 653913906 RFRZTJPNSKENRI-UHFFFAOYSA-N 438.934 4.854 0 1 IJAF O=C(NCCN1CCC(Cc2ccccc2)CC1)c1cc2nc(O)c3ccccc3c2s1 1772604345 TWHIDIFDFYLCNE-UHFFFAOYSA-N 445.588 4.840 0 1 IJAF O=c1ccc2cc3ccoc3c(OCc3cn(Cc4cccc(C(F)(F)F)c4)nn3)c2o1 1772655422 YJEKPBZLPOBLHD-UHFFFAOYSA-N 441.365 4.777 0 1 IJAF COc1ccc2c(=O)c3c(-c4nccs4)[nH]c(Cc4ccc5c(c4)OCO5)c3oc2c1 1857753170 CVVFFHZTMHQOMZ-UHFFFAOYSA-N 432.457 4.726 0 1 IJAF COc1ccc(OC[C@@H]2c3cccn3CC(=O)N2Cc2cccc(C(F)(F)F)c2)cc1 1911579071 ICTAFEYOSOHQHR-OAQYLSRUSA-N 430.426 4.678 0 1 IJAF COc1ccc(OC)c(N=c2[nH]c3c(s2)C[C@]2(C)CC[C@@H]4[C@H](C)C(=O)O[C@@H]4[C@@H]2[C@H]3C)c1 2356369013 OPHGOBFTAAQRKZ-SJHXQNEMSA-N 442.581 4.579 0 1 IJAF Cc1cc(C)c2cc(CN(CCN3CCCC3)C(=O)Nc3ccc(F)cc3)c(O)nc2c1 8763172 CJDDEDMJJLHUSU-UHFFFAOYSA-N 436.531 4.826 0 3 IJAF aggregator O=C(CSc1nc2ccc(F)cc2c(=O)n1-c1ccccc1)Nc1ccc2c(c1)CCC2 61945380 SCRWXNXQELSFHK-UHFFFAOYSA-N 445.519 4.744 0 3 IJAF COc1cc2nc(C3CCCC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC 96284510 VEWIAFHMDFXVFL-UHFFFAOYSA-N 448.567 4.640 0 3 IJAF COc1cc(NS(C)(=O)=O)ccc1Nc1c2c(nc3ccccc13)-c1ccccc1C2 575704 SIJIGMSUPITQMJ-UHFFFAOYSA-N 431.517 4.930 0 1 IJAF CCOC(=O)CNC(=S)Nc1ccc(OCCn2c3ccccc3c3ccccc32)cc1 28818375 HNYRAJKCAIPOTA-UHFFFAOYSA-N 447.560 4.723 0 1 IJAF COc1ccc(C(=O)Nc2nc3c(s2)C[C@@]2(C)CC[C@H]4[C@H](C)C(=O)O[C@@H]4[C@@H]2[C@@H]3C)cc1 33886793 FSLWIQWUZSYLBI-ZNXJLWCFSA-N 440.565 4.658 0 1 IJAF CCCCCCC(=O)C(=O)N1[C@H](C(=O)OCCc2ccccc2Cl)CSC1(C)C 35920494 OAKYXWZIPHOBJO-SFHVURJKSA-N 440.005 4.645 0 1 IJAF COc1cc2c(cc1OC)Oc1ncnc(Nc3ccc(Br)cc3)c1NC2 38149529 JUHZTQQKQKFEMN-UHFFFAOYSA-N 429.274 4.718 0 1 IJAF COc1cc2ncnc(N3CCC[C@H](c4ccccc4)C3)c2cc1OCc1ccncc1 72113198 OLIOKUJREAEWGP-NRFANRHFSA-N 426.520 4.996 0 1 IJAF C[C@H](CNc1ncnc2c1nc(-c1cccc(O)c1)n2C[C@@H]1CCCO1)c1ccccc1 82187847 UFLADOCUYCFXQL-UTKZUKDTSA-N 429.524 4.594 0 1 IJAF COc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)OCCOC(C)C)cc1O 103997845 GIAQTLFZRDHHAG-JOCHJYFZSA-N 443.540 4.813 0 1 IJAF CCc1nn(Cc2ccc(NC(=O)c3ccc(Cl)cc3C)cc2)c(CC)c1CC(=O)O 146830457 LOEXXPZSUSXVNS-UHFFFAOYSA-N 439.943 4.897 0 1 IJAF COc1ccc(CN2CCN([C@@H](c3ccc(Cl)cc3)[C@H](O)c3ccccc3)CC2)cc1 169327168 FAKBCCKXSSQRBL-IZZNHLLZSA-N 436.983 4.941 0 1 IJAF CC1=C[C@@H]2/C=C/C[C@H](C)C(=O)[C@@H](C)CCC(=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C 169652735 XXCJVNMYGXUDBR-KAFGVYIRSA-N 433.592 4.693 0 1 IJAF CCc1nc2cc(N3C(=O)C(=O)[C@H](C(=O)C(C)C)[C@@H]3c3ccccc3OC(C)C)ccc2o1 169696279 CCNQHDIWJQDMEY-GOTSBHOMSA-N 448.519 4.676 0 1 IJAF O=S(=O)(Nc1ncns1)c1ccc2c(N3CCC[C@H]3c3ccccc3)cccc2c1 215496174 CCMJMARLSKCXPA-FQEVSTJZSA-N 436.562 4.834 0 1 IJAF CC1(C)CCc2ccc(OCc3cc4onc(NS(C)(=O)=O)c4cc3Cl)cc2C1 218160262 SATYCJDFYZMUJL-UHFFFAOYSA-N 434.945 4.947 0 1 IJAF C[C@H]1C[C@@H](C)CN(c2ncc(C(=O)N3C[C@H](C)C[C@@H](C)C3)c(-c3ccc(C#N)cc3)n2)C1 299886931 YAWGNUYWZPXRNA-WTGUMLROSA-N 431.584 4.616 0 1 IJAF Cc1ccc(CC2=C3c4cc5c(cc4CCN3Cc3c2ccc2c3OCO2)OCO5)cc1 473234850 CJLZYZUJWNNIFG-UHFFFAOYSA-N 425.484 4.935 0 1 IJAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2ccc(Cl)cc2[nH]1 586956638 QPIFDFMQCNOHJC-UHFFFAOYSA-N 439.924 4.643 0 1 IJAF Cc1cc(F)c2[nH]c([C@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)nc2c1 587141506 RLMFZKWQLOYOPZ-KRWDZBQOSA-N 427.904 4.869 0 1 IJAF N[C@@H](Cc1ccc(I)cc1)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587184180 PLFXBRVLCQCHKH-LBPRGKRZSA-N 449.189 4.568 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc3c(c1)OCCO3)(c1oc3ccccc3c1N)O2 587390611 OGMVSLNUNRQXRX-AREMUKBSSA-N 442.471 4.586 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(I)c(F)c1)CC2=O 587471944 MZYIVUSTZGPODN-KRWDZBQOSA-N 426.225 4.795 0 1 IJAF C[C@]1(c2cccc(OCCCC(=O)O)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598360 UCAZXDJBACZBDG-WIOPSUGQSA-N 434.444 4.513 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(Br)c(N)c2)N1 587675300 AVQPHNULDPKSLP-VVVCHXIZSA-N 428.143 4.731 0 1 IJAF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OC(F)F 587722765 ZQCOTQOKNGCSTP-HUTHGQBESA-N 446.263 4.830 0 1 IJAF CCOC(=O)C[C@]1(c2ccc(F)c(F)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587725496 QMQGVCYSNHHLCQ-BIBXISHDSA-N 442.275 4.597 0 1 IJAF COc1cc(/C=C/[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OC(C)=O 587809683 USPUGXJTWOYRMW-PDAAITAISA-N 434.305 4.811 0 1 IJAF CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5o4)c3)CC2)CC1 618010473 XZVBXSNYWBMPMB-UHFFFAOYSA-N 446.639 4.684 0 1 IJAF COc1cc(O)cc(OC)c1[C@@H]1c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961749214 MIIFNEHSQHQLLU-QHCPKHFHSA-N 440.540 4.650 0 1 IJAF CC(C)c1nn(C)c2c1[C@@](c1ccsc1)(c1ccc(Br)cc1F)NCC2 962906437 GDRPRRUTBGPKBY-HXUWFJFHSA-N 434.378 4.944 0 1 IJAF Cc1ccnc2c1CCN[C@]2(c1cccc(C2OCCO2)c1)c1cccc(C(F)(F)F)c1 963074806 YECYEWLZKZBSRY-XMMPIXPASA-N 440.465 4.892 0 1 IJAF CCn1c2ccc(C)cc2c2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21 1857761756 SPJXAHBVBMTHPH-UHFFFAOYSA-N 434.561 4.846 0 1 IJAF CC1=C[C@H](CNC(=O)c2ccccc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1 2356309756 KWKFRTIBMUEGPY-ZRBLBEILSA-N 430.552 4.959 0 1 IJAF CN(C)c1ccc([C@@H]2CC(c3c(O)n(C)c4ccccc4c3=O)=NN2c2ccccc2)cc1 3846601 PZEGLQAKBHTIRI-DEOSSOPVSA-N 438.531 4.666 0 1 IJAF biogenic CCOc1ccc(-c2[nH]c(S(=O)(=O)C(F)(F)C(F)F)nc2-c2ccccc2)cc1 28220968 HSSWMBDTTLFOLC-UHFFFAOYSA-N 428.407 4.774 0 1 IJAF CCOC(=O)C[C@H]1C(C(=O)OCC)=C(N)Oc2ccc(-c3ccc(C(C)(C)C)cc3)cc21 43019229 FXFDFXUERWQEQH-HXUWFJFHSA-N 437.536 4.814 0 1 IJAF CCCn1cnc2cc(C(=O)Nc3ccc(-c4cccc(CN(C)C)c4)cc3)ccc2c1=O 45302485 JKNIVXLBFRYSKJ-UHFFFAOYSA-N 440.547 4.787 0 1 IJAF COc1cc(-c2nc(Nc3ccc4c(c3)NCN4)c3ccccc3n2)cc(OC)c1OC 58591043 STYIHNGMUWTAHL-UHFFFAOYSA-N 429.480 4.861 0 1 IJAF Cc1cc(C)cc(NC(=O)Nc2ccc(NC(=O)c3csc4ncnc(N)c34)cc2)c1 63298226 IAKGNUWZPSPEKU-UHFFFAOYSA-N 432.509 4.787 0 1 IJAF CCC(=O)N1CCc2cc(-c3csc(NC(=O)c4ccc(F)c(OC)c4)n3)ccc21 95755288 LRYCBIYINTYLJG-UHFFFAOYSA-N 425.485 4.509 0 1 IJAF Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(CCOC(C)(C)C)c21 96922377 AJQGFXXLBTYSBP-UHFFFAOYSA-N 442.515 4.849 0 1 IJAF CCC(=O)[C@@H]1[C@@H](c2ccc3ccc(I)cc3c2)C[C@H]2CC[C@H]1N2C 100882862 XESVDTJFBSOHPO-ANTGDGSKSA-N 433.333 4.990 0 1 IJAF CS(=O)(=O)c1ccc(-c2nc(NCCCc3cccs3)cc(C(F)(F)F)n2)cc1 103170821 LVVUJXALZRIHLB-UHFFFAOYSA-N 441.500 4.672 0 1 IJAF O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4cccc(Cl)c4)CC3)nc2c1 116231823 JWUSFZKTVHCNLX-UHFFFAOYSA-N 444.922 4.975 0 1 IJAF C[C@H](CCC(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 136687307 DFWCSGAJNBBVMR-DLXXPGBLSA-N 446.628 4.891 0 1 IJAF C[C@H]1[C@H]2Cc3cc(I)c(O)cc3[C@@]1(C)CCN2Cc1ccccc1 169340553 QNODZGKKBDKGDM-ZKYUUJBMSA-N 433.333 4.721 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(Cl)cc3[nH]2)c1 586928445 BOHJIDYSSUMMNH-UHFFFAOYSA-N 447.004 4.904 0 1 IJAF Cc1ccc2c3c(c4c(nc13)[C@H](OC1CN(C(=O)OC(C)(C)C)C1)C4)-c1ccccc1C2=O 587098502 VRGSLAUEARLAKI-HXUWFJFHSA-N 442.515 4.988 0 1 IJAF FC(F)(F)Oc1cc2nc(-c3cncc(I)c3)[nH]c2cc1Cl 587184668 LOXKJONECGRCJW-UHFFFAOYSA-N 439.562 4.782 0 1 IJAF COCCOc1cccc(F)c1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338063 WKYREZDAOAUKKN-RDGATRHJSA-N 440.442 4.970 0 1 IJAF CCOC(=O)C[C@@]1(c2cccs2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587370678 APTCCOQNDBSIKM-GMAHTHKFSA-N 426.465 4.800 0 1 IJAF Cn1cc([C@@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1/C=C\C(=O)O 587512988 QVEOJRNRFNFKSL-SQOSPRHESA-N 427.500 4.911 0 1 IJAF Cc1c([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cnn1-c1ccc(F)cc1 587568067 COBDEZKJQCVHHF-WIOPSUGQSA-N 430.435 4.902 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]c3nccc(Br)c23)N1 587677449 AJKNEDWZIDDTFN-PWJLMRLQSA-N 439.126 4.851 0 1 IJAF Cc1ccc(NC(=O)[C@H](N=O)[C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)c1 587742363 KTGZNRXGKBUZKW-XFPJRNFQSA-N 448.336 4.728 0 1 IJAF CC(C)[C@@H](CNC(=O)OC(C)(C)C)[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587756264 QMAPLNBEBNBTRR-RVZJWNSFSA-N 429.374 4.960 0 1 IJAF C[C@H]1CN(c2ccccc2[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)C[C@H](C)O1 587768754 MKIUYJPZJPVTIG-SGRMJCNGSA-N 433.365 4.825 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)N1 587772407 HOQJOVUIOGYTAB-IPSQOMKASA-N 439.369 4.595 0 1 IJAF COc1ccc2c(c1)[C@@](CC(C)(C)C(=O)O)(c1cc(F)ccc1OC)N(C(C)C)CC2 962092815 NNWFEZGRTOAHFT-VWLOTQADSA-N 429.532 4.854 0 1 IJAF COc1cc2c(cc1OC)[C@@H](c1c(-c3cc(C)ccc3C)nc3ncccn13)N(C)[C@H](C)C2 962620364 GJTPBYJRPDQEMR-CJAUYULYSA-N 442.563 4.996 0 1 IJAF CN(C)[C@@H]1CN(Cc2c(F)cccc2Br)C[C@H]1c1cn(C)c2ccccc12 1772613594 ZNFRUVZPVKADAA-HTAPYJJXSA-N 430.365 4.610 0 1 IJAF O=C(Nc1ccccc1)[C@@H]1CSc2c(O)c(Cc3cccc4ccccc34)cc(=O)n21 1857608053 IIAJURRAIACIAN-NRFANRHFSA-N 428.513 4.583 0 1 IJAF CCCCC[C@@H](O)CCc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)O)cc1 1911577353 ALCYGSHSWNBKSO-QGZVFWFLSA-N 440.367 4.970 0 1 IJAF COc1ccc(NC2=C(C)[C@@H](c3ccc4c(c3)OCO4)N(c3ccc(OC)cc3)C2=O)cc1 211058307 XSUBVYPYYRSIQY-VWLOTQADSA-N 444.487 4.907 0 3 IJAF COc1ccc(-c2onc(-c3ccc(F)cc3)c2C(=O)NC2CCCC2)c(OC)c1OC 773356 LEIZZDKRKPSSGE-UHFFFAOYSA-N 440.471 4.846 0 1 IJAF COc1ccccc1CNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1c(F)cccc1Cl 4296170 BUROXSDVPFJYKI-JTHBVZDNSA-N 438.886 4.896 0 1 IJAF CCCCOC1=C(C(=O)O)[C@@H](c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21 13473367 XQFQUDHLBQXSGW-JOCHJYFZSA-N 426.465 4.949 0 1 IJAF CN(C(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2)c1cccc(C(F)(F)F)c1 20419033 JHYACVDHJLEHDS-UHFFFAOYSA-N 437.464 4.998 0 1 IJAF O=C(CN1CCCCC1)Nc1cc(Nc2ccnc3cc(Cl)ccc23)cc(C(=O)O)c1 40403405 MHYHPVQNLIGQTG-UHFFFAOYSA-N 438.915 4.754 0 1 IJAF Cc1cc(N[C@@H](CC(C)C)C(=O)NCc2cccs2)nc(NCCc2cccs2)n1 45168346 JCUYXQKVGOKRET-IBGZPJMESA-N 443.642 4.706 0 1 IJAF CC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(NS(=O)(=O)c2ccccc2)c1 66076545 BWQIHKWUGIGUMO-UHFFFAOYSA-N 437.565 4.608 0 1 IJAF CCNC(=O)O[C@H]1CC[C@](CNc2nn(C)c3cccc(OC)c23)(c2ccccc2)CC1 169329401 AYMVSAPTKYQTRO-FEHRVWHQSA-N 436.556 4.621 0 1 IJAF CNC(=O)c1ccc(-c2nccnc2C2CCN(c3ccc4ccccc4n3)CC2)cc1F 169701452 DWFAXOJYNLLLLH-UHFFFAOYSA-N 441.510 4.575 0 1 IJAF O=C(N[C@H]1CCC[C@@H]1O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1 169710743 GOBMJAJSTGQFQH-UFYCRDLUSA-N 436.533 4.645 0 1 IJAF CC(C)n1c(-c2nc3c(C(=O)O)cccc3[nH]2)cc(Br)c1Br 587005435 WDGFQDVYAZXQNC-UHFFFAOYSA-N 427.096 4.836 0 1 IJAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc(C)c(C)cc4[nH]3)ccc2s1 587033445 INYWNELPQLFYJH-UHFFFAOYSA-N 437.521 4.726 0 1 IJAF Nc1ncc(Cl)nc1-c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 587087372 PMOHBILZMWFGOF-UHFFFAOYSA-N 432.793 4.527 0 1 IJAF Fc1cc2c(c(Cc3nc4cc(C(F)(F)F)c(Br)cc4[nH]3)c1)OCOC2 587172162 YBEHJXSTOJCHLA-UHFFFAOYSA-N 431.183 4.941 0 1 IJAF Fc1cc2c(c(Cc3nc4cc(OC(F)(F)F)cc(Br)c4[nH]3)c1)OCOC2 587172205 ZNDMOMHXBVIZOO-UHFFFAOYSA-N 447.182 4.820 0 1 IJAF Cc1nc2cccc3c2c(c1[C@H](c1ccccc1)[C@@H]1C(=O)Oc2cc(O)ccc2C1=O)CC3 587216938 ROBVUPQTDAOLPE-UIOOFZCWSA-N 435.479 4.897 0 1 IJAF C[C@]1(c2cn(Cc3ccc(F)cc3)nn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587328992 BNWGGGLLQGKJGP-UKILVPOCSA-N 447.441 4.585 0 1 IJAF COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCc1ccc(C(=O)O)cc1 587400553 QVCPTALYPQBPCN-QFIPXVFZSA-N 433.460 4.570 0 1 IJAF Cc1nc(-c2ccc(C)n2C)sc1[C@]1(C(=O)O)CC(=O)c2ccc3c(c2O1)CCCC3 587532680 RWAMNRPIPLCCPT-DEOSSOPVSA-N 436.533 4.590 0 1 IJAF COc1cccc(Br)c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587539119 HTFRSAGKKMEAKP-GHTZIAJQSA-N 427.250 4.866 0 1 IJAF O=C(c1c(-c2ccc3c(c2)OCO3)[nH]c2c1c(Br)cc1n[nH]cc12)C(F)F 587622139 BALQPPDIMQJPSB-UHFFFAOYSA-N 434.196 4.650 0 1 IJAF O=C(c1ccc(OC(F)(F)F)cc1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658358 MUFVXGIRECOQLH-UHFFFAOYSA-N 428.341 4.790 0 1 IJAF CCOc1ccc(-c2nn(C(=O)c3ccc(Cl)cn3)c(=O)c3ccccc23)cc1OCC 587670022 XYNHXAOLCXIYPF-UHFFFAOYSA-N 449.894 4.598 0 1 IJAF COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OC(F)F 587714851 GZABQCIUIYKHNX-VVVCHXIZSA-N 446.263 4.830 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC(=O)N(Cc3ccccc3)CC2)N1 587767747 KMLGPXYQRUTJAP-QRQCRPRQSA-N 431.349 4.530 0 1 IJAF COc1cc(OC)c2cc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cnc2c1 587779664 VJKQUXRNQKKWLQ-WSVYEEACSA-N 431.305 4.777 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1ccc(-c3ccccc3)cc12 587794306 MBCVBJDMIWWGOQ-ZAMGYDSWSA-N 437.312 4.985 0 1 IJAF CCOC(=O)[C@@H]1C[C@H](C(C)C)CC[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587798110 NWAQOTSFPZVXDW-NFYPIIHDSA-N 426.370 4.953 0 1 IJAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@H]1c1nc(-c2ccccc2)no1 961777214 BOTKSXFCXADVOU-OAQYLSRUSA-N 432.524 4.977 0 1 IJAF CCOC(=O)c1ccccc1[C@@]1(CCc2ccc(OC)cc2)NCCc2c(C)ccnc21 963068142 BPRCUWCMBJHGDR-HHHXNRCGSA-N 430.548 4.597 0 1 IJAF CCC(CC)[C@@]1(c2c[nH]c(C(=O)NCc3ccncc3)c2)NCCc2cc(Cl)ccc21 963390880 OBRJZIOPKAYXHX-VWLOTQADSA-N 436.987 4.819 0 1 IJAF CCOC(=O)c1ccccc1[C@@]1(c2ccccc2)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963635413 MSKMBRZIOLJVFG-XRHLQHRESA-N 431.532 4.707 0 1 IJAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](N)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356531089 YQYXKZJKLISVTR-IDOPVWAUSA-N 431.661 4.731 0 1 IJAF COc1cc(OCc2ccncc2)c(C(=O)Nc2ccccc2C(F)(F)F)cc1OC 40766662 VPUGLPFISCVQOW-UHFFFAOYSA-N 432.398 4.949 0 1 IJAF CC[C@H](C)CNC(=O)c1cncc(-c2ccc(CN3CCC(N4CCCC4)CC3)cc2)c1 45322069 QXSSQQIJOMKZSJ-NRFANRHFSA-N 434.628 4.585 0 1 IJAF Cc1cccc(-c2nc(N3CCC(C)CC3)ncc2C(=O)NCCc2cccc(F)c2)c1 82146398 ARHAYMBQYCLKHU-UHFFFAOYSA-N 432.543 4.800 0 1 IJAF Cc1ccc(S(=O)(=O)Oc2ccc(-c3nc4ccccc4c4nc(=S)[nH]n34)cc2)cc1 103200473 UROMWQFVDWPCRX-UHFFFAOYSA-N 448.529 4.683 0 1 IJAF CC(=O)Nc1cccc2c(-c3cccc(NC(=O)c4ccc5c(c4)OCCO5)c3)ccnc12 103296057 MTVIGRQJMNWLRI-UHFFFAOYSA-N 439.471 4.884 0 1 IJAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 139572814 KALHZODBSBGPIA-VIWRHHLTSA-N 430.629 4.973 0 1 IJAF COc1ccc(CN2CCN([C@H](c3ccccc3)[C@H](O)c3ccccc3Cl)CC2)cc1 169330583 QWJJDIPPAHTUMV-CLJLJLNGSA-N 436.983 4.941 0 1 IJAF CCC(=O)[C@@H]1[C@@H](c2ccc3ccc(I)cc3c2)C[C@@H]2CC[C@@H]1N2C 169367090 XESVDTJFBSOHPO-YOUFYPILSA-N 433.333 4.990 0 1 IJAF NC1=N[C@]2(CO1)c1cc(OCC3CCCCC3)ccc1Oc1ccc(-c3cncnc3)cc12 223884887 IDHCWOUPGCDUGN-SANMLTNESA-N 442.519 4.797 0 1 IJAF N[C@H](N=O)c1ccc2nc(-c3cc(Br)cnc3NCc3ccccc3)[nH]c2c1 587001196 UPDQKGJDANZCNM-GOSISDBHSA-N 437.301 4.723 0 1 IJAF CC(C)Oc1ccc2[nH]c(-c3cc(Br)cn(Cc4ccccc4)c3=O)nc2c1 587006016 FFSNLIYQKDCKRO-UHFFFAOYSA-N 438.325 4.990 0 1 IJAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cc(Br)ncc4[nH]3)cc2F)c1 587143361 DITBKINMTNWSNR-UHFFFAOYSA-N 442.244 4.900 0 1 IJAF CC(=O)NC1(c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)CCC(C)CC1 587233879 FRIWMLGXXGFRTA-UHFFFAOYSA-N 434.256 4.766 0 1 IJAF CCOC(=O)[C@@]1(CCC(F)(F)F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587326856 DESQVWYYOQTMHS-PXNSSMCTSA-N 426.362 4.535 0 1 IJAF O=C(O)c1cc([C@@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c[nH]1 587350839 YLJWGDMLEGCGJV-JYFHCDHNSA-N 443.430 4.860 0 1 IJAF COC(=O)[C@H](C)[C@@]1(Cc2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587355400 XOKNKAVXSJNNHU-XEVPPGCJSA-N 434.463 4.681 0 1 IJAF COc1cccc(OCc2cc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)ccc2OC)c1 587442274 JNGLFIFKPIDQGZ-QFQXNSOFSA-N 432.472 4.780 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1C1=C(c2ccccc2)N2CCN=C2S1 587619417 SISVNCNVEKPSFM-CVDCTZTESA-N 442.496 4.510 0 1 IJAF CCCC(=O)Nc1ccc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1 587656471 LFHVAEPGZZQCNX-UHFFFAOYSA-N 447.441 4.769 0 1 IJAF COc1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1cccn1 587757169 GAOGOGLWEIAYKG-JLCFBVMHSA-N 444.348 4.639 0 1 IJAF CC(C)Oc1ccc([C@H]2N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1Cl 962629953 GTJLXCCJNZEGDG-FUHWJXTLSA-N 429.822 4.714 0 1 IJAF COc1ccc(NC(C)=O)cc1[C@@]1(C)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962639260 LEEMUIRJWFGXTP-UFHPHHKVSA-N 441.575 4.664 0 1 IJAF O=C(Nc1ccc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)C1CCCCC1 1621798451 KGGGULPBWMGDKX-UHFFFAOYSA-N 427.444 4.992 0 1 IJAF COc1ccc(Br)c(CC2CCN(CCc3ccc4c(c3)OCCO4)CC2)c1 1772617021 OGFYNEDIZZZYDS-UHFFFAOYSA-N 446.385 4.726 0 1 IJAF COCCN(C[C@H]1CCCN2CCCC[C@@H]12)C(=O)c1ccc2[nH]c3c(c2c1)CCCCC3 2356764452 IFKGOYRJJCQSON-RLWLMLJZSA-N 437.628 4.790 0 1 IJAF CC(C)(C)NC(=O)[C@@H](c1ccccc1F)n1c(=O)c(-c2ccccc2)nc2ccccc21 95605156 CJHULAXGNZAVBE-HSZRJFAPSA-N 429.495 4.707 0 3 IJAF O=C1N(CCCCN2CCN(c3csc4ccccc34)CC2)CSC12CCCC2 13759429 RZEWAVWSTBUNFZ-UHFFFAOYSA-N 429.655 4.649 0 1 IJAF CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1c2cccc(CO)c2CC[C@@H]1N1CCCC1 27854348 JFQFWWGJQCCFMW-UPVQGACJSA-N 447.406 4.639 0 1 IJAF CCC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2F)c1)C(=O)O 28652317 HCTIJISCCZEGNJ-AWEZNQCLSA-N 441.421 4.827 0 1 IJAF Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CCO)cc3)nc21 45298919 HTZNZEKPDCTESZ-UHFFFAOYSA-N 441.318 4.581 0 1 IJAF CCOC(=O)Cc1cc(Br)c(OC(=O)c2ccccc2)c(Br)c1 64528443 BCBURCZRXSQGBV-UHFFFAOYSA-N 442.103 4.536 0 1 IJAF Cc1cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)cc(-c2cnccc2C(C)C)c1 66098827 FFXVJSOCLYZERO-UHFFFAOYSA-N 446.942 4.740 0 1 IJAF COc1ccc2c(Oc3ccc(CC(=O)Nc4noc(C)c4C)c(OC)c3)ccnc2c1 84635910 OQLVVMGCNQOROZ-UHFFFAOYSA-N 433.464 4.830 0 1 IJAF O[C@@H](CSc1ccccc1)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 84709572 PXGKXIYVGXYYRY-RUZDIDTESA-N 433.617 4.788 0 1 IJAF F[C@@H]1CNCC[C@@H]1Oc1cccc2ccc(-c3nnc4ccc(-c5ccccc5)cn34)nc12 96175058 NLZJFVXOFCFQHC-IRLDBZIGSA-N 439.494 4.690 0 1 IJAF CCCCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1 100764105 QGWCCQLWCCPQHO-PGCGBBBBSA-N 438.568 4.832 0 1 IJAF C[C@H](O)CSc1nnc([C@@H](C)Oc2ccc(Oc3ncc(Cl)cc3F)cc2)o1 103184926 YAVWUGSDSVCTPG-WDEREUQCSA-N 425.869 4.662 0 1 IJAF CC1=C(CC(=O)OCCCCO)c2cc(F)ccc2/C1=C\c1ccc([S@](C)=O)cc1 103225387 TVQQYNBVXVCSQW-MEVLLIQASA-N 428.525 4.597 0 1 IJAF Cc1nn(-c2ccc3c(c2)Nc2ccccc2S3)c2c1[C@H](c1cccc(O)c1)NC(N)=N2 103238791 ZWNBSEOXOPZYGW-QFIPXVFZSA-N 440.532 4.733 0 1 IJAF Cc1cccc(S(=O)(=O)NCCN2CC=C(c3c(C)[nH]c4ccc(Cl)cc34)CC2)c1 114602462 OYVMHPVGPXKEGW-UHFFFAOYSA-N 444.000 4.506 0 1 IJAF O=[N+]([O-])c1cn2c(n1)O[C@@H](COc1ccc(-c3ccc(OC(F)(F)F)cc3)cc1)CC2 115603486 YRZTVAYXNMPEHK-QGZVFWFLSA-N 435.358 4.587 0 1 IJAF COC(=O)CC[C@H]1[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@H]2CC[C@@H]1N2C 169362133 LUZGFXBPMLBLNA-LUKWVAJMSA-N 429.507 4.875 0 1 IJAF CC(C)N1CCC[C@@H](COC(=O)c2ccccc2-n2c(O)cc(Cc3ccccc3)c2O)C1 169729240 FDAHJHUEZNOTSX-OAQYLSRUSA-N 448.563 4.757 0 1 IJAF C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N(C(=O)c1ccc(-c2cnco2)cc1)C1CC1 207697026 GXKAVAZMBVENOX-UZLBHIALSA-N 425.529 4.592 0 1 IJAF CC1=CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN[C@@H]4COC(C)(C)O[C@@H]4c4ccccc4)[C@@H]3C=C12 504682461 GUHALLWLYNNCQT-UHZMVNDZSA-N 437.580 4.703 0 1 IJAF biogenic O=C(Nc1nc(Cc2nc3cc(C(F)(F)F)c(F)cc3[nH]2)cs1)c1cccc(O)c1 587020148 YVEHQOQILTYZCK-UHFFFAOYSA-N 436.390 4.726 0 1 IJAF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2cccc(F)c2[nH]1)OCc1ccccc1 587205203 ZNLAKCBBKBKEPJ-OAQYLSRUSA-N 447.466 4.803 0 1 IJAF CC(C)(C)OC(=O)NC[C@@H]1CCC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587340497 VCKIHTZRWXNXCF-WZSOFCAESA-N 441.499 4.954 0 1 IJAF O=C1c2ccc(O)cc2O[C@](CCCCC2OCCO2)(C2CC2)[C@@H]1c1ccc(F)cc1 587358084 PILLIACOSHAIOV-ILBGXUMGSA-N 426.484 4.972 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1coc3ccc(Br)cc3c1=O)CC2=O 587458147 GTUDBFRVGXLHCS-IBGZPJMESA-N 429.266 4.920 0 1 IJAF COc1ccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1CSc1nncn1C 587533451 UDVNETNOBHPABI-RUZDIDTESA-N 449.576 4.875 0 1 IJAF C[C@]1(c2ccc(NC(=O)C(F)(F)F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587548967 PCNXDFCBCIRZOQ-XMSQKQJNSA-N 443.377 4.770 0 1 IJAF Cc1nn(-c2ccccn2)c(Cl)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587551995 MAZHPUXPJRUHFT-DENIHFKCSA-N 433.851 4.638 0 1 IJAF C[C@@H]1N(C(=O)OC(C)(C)C)CCC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587594632 NGMOTDJRQHWOSX-BQMFCVJUSA-N 425.481 4.512 0 1 IJAF CCCCS(=O)(=O)c1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587607800 NZYKHLFREPXVGZ-QPPBQGQZSA-N 438.501 4.669 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1csc(-c2ccc3c(c2)OCO3)n1 587614421 SICRMXAVTVHALF-OFNKIYASSA-N 445.452 4.947 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Br)c3c(c2)CCO3)N1 587678718 CVTOVJANBWBDFU-VVVCHXIZSA-N 441.138 4.909 0 1 IJAF CCOc1ccc([C@]2(/C=C/N(C)C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587744132 YXTTVYLWCWCNFB-GAXSTHATSA-N 433.365 4.840 0 1 IJAF CC(C)[C@@H](CNC(=O)OC(C)(C)C)[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587755736 OWRPCJWGVAKREK-DWQUBVKVSA-N 429.374 4.960 0 1 IJAF CCCN1CCN(c2ccccc2[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 587764055 BQUQWAXNVQLQLH-MWTRTKDXSA-N 446.408 4.744 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC3(CCN(C)CC3)Oc3ccccc32)N1 587764373 FACAOGDOKTVVBY-WNSKOXEYSA-N 445.376 4.613 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CN(C(=O)OC(C)(C)C)CC[C@H]2C)N1 587770233 RORJWDBKTKQBQR-IZDJOXEWSA-N 427.358 4.595 0 1 IJAF COc1cccc2cc([C@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)c(=O)oc12 587838864 CUTXQQPEKAQSEV-MQJDWESPSA-N 432.289 4.501 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CNc1ccc(F)cc1F 587865408 YUUGPKDMVFTQBC-UHFFFAOYSA-N 425.357 4.998 0 1 IJAF CCn1nc(C)c([C@]2(C)c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)c1C 963855528 RYJJKICMJWCSGJ-CLOONOSVSA-N 441.572 4.728 0 1 IJAF COc1ccc(OC[C@@H]2c3cccn3CCN2C(=O)c2cccc(C(F)(F)F)c2)cc1 1911572928 GIZLYZGHJCGILX-OAQYLSRUSA-N 430.426 4.792 0 1 IJAF CCOC(=O)c1cccn1[C@@H]1C(=O)N(Cc2ccc(C(C)C)cc2)c2ccc(OC)cc21 206032778 RZDCDZHZWMSDMQ-DEOSSOPVSA-N 432.520 4.933 0 3 IJAF O=C(/C=C/c1ccccc1)N[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3[C@H]1Cc1ccccc1 206040050 RHMUYMPJWNHUCF-MFWBDHLLSA-N 442.603 4.999 0 3 IJAF CCOc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N[C@H]3CCC[C@H](C)[C@@H]3C)c2)cc1 9490266 AWJCTTYJUCZIFN-QYWGDWMGSA-N 448.560 4.580 0 1 IJAF CC(C)Oc1ccc2c(c1)C(c1ccc(O)cc1)=C(C(=O)O)[C@H](c1ccc3c(c1)OCO3)O2 13473483 HWVMJVABFQFFPJ-VWLOTQADSA-N 446.455 4.928 0 1 IJAF COCCOCCOCCSc1cccc(CNc2nc3ccccc3s2)c1C 27430835 YVEOJQJMYKVXRF-UHFFFAOYSA-N 432.611 4.989 0 1 IJAF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](O)[C@H](O)C(C)(C)O 33820691 HNYDOPFRXKGAFR-SELNCGIRSA-N 432.645 4.676 0 1 IJAF CCOc1ccc2nc(C)cc(Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c2c1 40424308 OZBRPPTXBDYWLP-UHFFFAOYSA-N 440.550 4.943 0 1 IJAF O=C(Nc1ccc(N2CCN(c3ccccc3Cl)CC2)cc1)c1ccc(Cl)nc1 40893588 SMZWXLSBSJIKIJ-UHFFFAOYSA-N 427.335 4.967 0 1 IJAF COc1cc(OC)cc([C@@H]2C3=C(COC3=O)Nc3cc(OCc4ccccc4)ccc32)c1 40938756 BKXVMMGJUGJPIE-DEOSSOPVSA-N 429.472 4.651 0 1 IJAF O=C1NN(c2nc(-c3ccccc3)cs2)C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]12 49125051 WLTLEJKKHQFWSX-MXXWWZHRSA-N 449.535 4.711 0 1 IJAF COc1cccc(NC(=O)Cc2ccc(Nc3ncnc4cc(OC)c(OC)cc34)cc2)c1 73221128 UNYBBLITYOSZKC-UHFFFAOYSA-N 444.491 4.580 0 1 IJAF COc1cc2nc(N3CCC(N4CCCCC4)CC3)nc(NCCC(C)C)c2cc1OC 82130379 PNFHNCBTBSDRIE-UHFFFAOYSA-N 441.620 4.560 0 1 IJAF COc1ccccc1CCNc1ncc(C(=O)N2CCC(C)CC2)c(-c2cccc(C)c2)n1 82146955 SKUXTOXDKDUWCF-UHFFFAOYSA-N 444.579 4.987 0 1 IJAF CCCCNC(=O)[C@H]1C[C@@H](OCCCC)CN1C(=O)c1cccc(Oc2ccccc2)c1 82198771 AHHFCYGGIUMMAC-DNQXCXABSA-N 438.568 4.795 0 1 IJAF O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@H]2Cc3[nH]ncc3[C@H]1C[C@@H](c1ccccc1)C2 102082426 HOWZRGMUXMOUAI-LUQKVYGDSA-N 447.482 4.663 0 1 IJAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OC[C@@H]4CCCCN4C)cc3)oc2c1 139592061 JYENEDPSXSSQTG-XLIONFOSSA-N 446.551 4.608 0 1 IJAF CCc1ncc([C@@H](CNC(=O)c2cccc(Cl)c2Cl)N2CCC(F)(F)CC2)cn1 207685196 FWEYEVZXZHJECL-MRXNPFEDSA-N 443.325 4.548 0 1 IJAF Fc1ccc(Cc2c3[n+](cc4c5c(ccc24)OCO5)CCc2cc4c(cc2-3)OCO4)c(F)c1 299823365 FNXLHNPUOJFYDQ-UHFFFAOYSA-N 446.429 4.677 0 1 IJAF CCC[C@H](NC(=O)c1cc2ccccc2s1)c1nc2ccc(S(=O)(=O)CC)cc2[nH]1 587034222 DRMNKBYOWXVMBD-KRWDZBQOSA-N 441.578 4.842 0 1 IJAF CC[C@@H]1CCc2c(sc3nc(-c4ccc(-c5nc6c(O)ncnc6[nH]5)cc4)nc(O)c23)C1 587039478 USHIVFHMFOPQLR-LLVKDONJSA-N 444.520 4.618 0 1 IJAF COc1cc2c3c(c1)O[C@]1(C(=O)Nc4cc(SCc5ccccc5)ccc41)[C@@H](C2)C3=O 587452160 MIRVYOFDOXISGA-DFBJGRDBSA-N 429.497 4.583 0 1 IJAF COc1cc2c3c(c1)O[C@](C)(c1cc(Br)c(Br)s1)[C@@H](C2)C3=O 587452703 OKHHYCDEWHMCKD-FVMDXXJSSA-N 444.144 4.945 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(-n3cc(Br)cn3)cc1)CC2=O 587460116 RPQOFVAIHWWYIG-FQEVSTJZSA-N 427.298 4.999 0 1 IJAF CCCc1c(O)ccc2c1O[C@](C)(c1cccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c1)CC2=O 587481944 YDOVNEWGCZRMAT-BATDWUPUSA-N 447.531 4.905 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCCc1ncc(C(F)(F)F)cc12 587555966 MTRGYTTUQLNUAH-KNQAVFIVSA-N 427.378 4.999 0 1 IJAF CC(C)(C)OC(=O)N1CCCC[C@@H]1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587583796 UZQXJUKXPFCNKJ-RNHFSVANSA-N 439.508 4.902 0 1 IJAF O=C(c1cccc(COc2ccccc2Cl)c1)n1ncc2ccc(Cl)cc2c1=O 587651523 LHKXQINEQIOETE-UHFFFAOYSA-N 425.271 4.971 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2ccc(F)cc2)(C(F)F)N1 587723231 VWABPAYSJOMXFF-OVWNDWIMSA-N 430.239 4.995 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H]2CCN(C(=O)OCc3ccccc3)C2)N1 587762902 VCRBBQGIWOWLHA-ZJTDPSCFSA-N 447.348 4.822 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)[C@@H]2c1ccncc1 587778618 NLBFYTHARCBTTR-VJHPCUNCSA-N 437.312 4.741 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CC3=Nc4ccc(O)cc4OC3=C2)N1 587797749 SKHNZDBJAYNGTC-FIKIJFGZSA-N 427.273 4.642 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(=O)c(OCc3ccccc3)co2)N1 587836264 ZFNUHPDCGPEQED-XMHCIUCPSA-N 444.300 4.744 0 1 IJAF O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(CC[C@@H]4CCCO4)s3)cc2)CC1 653790049 AHWBNINJOXOSEY-BXWFABGCSA-N 443.569 4.651 0 1 IJAF CCNC(=O)N[C@@H](C)c1ccc(CN2CCc3cc(OC[C@@H]4CC4(F)F)ccc3C2)cc1 1772597825 QTKBGBISZUJJKK-JTSKRJEESA-N 443.538 4.659 0 1 IJAF CC1=C[C@H](C(=O)c2c(O)ncc(-c3ccc(O)cc3)c2O)[C@H](C=CCO)[C@@H]2C[C@H](C)CC[C@@H]12 2356508868 SXNAFBWBFSABTB-ZYXNFWPYSA-N 449.547 4.841 0 1 IJAF CC1=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@@]32C(=O)CC[C@H]2OC(C)(C)O[C@H]2CC1 2356711173 LSWAGZSQKSSVQE-KFKQTVHRSA-N 443.628 4.955 0 1 IJAF COc1c(OC)c2c(c(OC)c1-c1c[nH]c3ccccc13)O[C@H]1Nc3ccccc3[C@@]21OC 2356800839 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CN(C)c1nccc(N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)n1 82152240 GWPKTXHQSLPSBD-UHFFFAOYSA-N 441.869 4.654 0 1 IJAF CC(C)(C)OCCCCCCCCCc1cc2cn([C@@H]3CC[C@H](CO)O3)c(=O)nc2o1 95581303 MPJXMSZTOMFQLR-RTWAWAEBSA-N 434.577 4.748 0 1 IJAF O=C1CCCC2=C1[C@@H](c1ccccc1Br)N=C(Nc1nc3ccccc3o1)N2 139363281 VUFDFCYCGQYQBF-LJQANCHMSA-N 437.297 4.710 0 1 IJAF COc1ccccc1[C@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(C(F)(F)F)cc1 169694927 XUWWBHLMWPQBJJ-MSOLQXFVSA-N 433.426 4.602 0 1 IJAF CC(C)Oc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(N2CCCC2)cc1 169696261 JZRKCVKMAIYJOI-RPWUZVMVSA-N 448.563 4.572 0 1 IJAF Cc1nn(Cc2ccc(NC(=O)c3cc4cc(Cl)ccc4o3)cc2)c(C)c1CC(=O)O 169703174 SXSXUOTXVJGPAX-UHFFFAOYSA-N 437.883 4.827 0 1 IJAF C[C@H](NC(=O)C(C)(C)C)c1ccc(O[C@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1 169709721 NAJXZPHMRRQYIU-YJBOKZPZSA-N 435.490 4.981 0 1 IJAF CCCCCNC(=O)NCCCC/C=C\CCCCCNS(=O)(=O)c1ccccc1 203755343 HFXDODUDEXSROA-PLNGDYQASA-N 437.650 4.741 0 1 IJAF Cc1cccc(C(=O)Nc2cc(-c3ccc4c(c3)CCO4)ccc2N2CCN(C)CC2)c1 263621185 WRSHTQDXMYHGIL-UHFFFAOYSA-N 427.548 4.601 0 1 IJAF in-vitro CC(C)(C)OC(=O)n1cc(-c2cccc(NC(=O)c3cc4cc(F)ccc4[nH]3)c2)[nH]c1=N 473124189 WTXYJTUSJXCAMS-UHFFFAOYSA-N 435.459 4.619 0 1 IJAF COc1cc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c2cc1C 586954689 NIIPXGADNJXMJC-UHFFFAOYSA-N 435.549 4.601 0 1 IJAF COC(=O)c1cc(Br)c2[nH]c(Cc3ccc(Br)c(C)c3)nc2c1 586977089 NFUJLXHJZIVOTA-UHFFFAOYSA-N 438.119 4.774 0 1 IJAF O=c1cccc(-c2nc3c(Cl)nc(Cl)cc3[nH]2)n1CCOc1ccccc1Cl 587064859 WJOHQWAGKZDMNW-UHFFFAOYSA-N 435.698 4.826 0 1 IJAF Clc1cnn2c(-c3nc4nccc(Br)c4[nH]3)cc(-c3ccccc3)nc12 587081323 NWFJRKXHMOYLLP-UHFFFAOYSA-N 425.677 4.751 0 1 IJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(C(F)(F)c3ccccn3)[nH]c2c1 587089752 HFPXVFAJLSQGIS-UHFFFAOYSA-N 434.855 4.552 0 1 IJAF CCOC(=O)[C@]1(c2cc(F)cc(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587334159 LNRDTLWLWBGPTH-XUZZJYLKSA-N 442.389 4.627 0 1 IJAF COc1cc2c3c(c1)O[C@@](C)(c1scc(Br)c1Br)[C@@H](C2)C3=O 587452986 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4.653 0 1 IJAF COCCOCc1cccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)c1 653825933 UQDXLDASBGIVEK-OAHLLOKOSA-N 447.560 4.823 0 1 IJAF O=C(O)C1=C2SCCCN2c2ccccc2[C@]12NCCc1c(Cl)cc(Cl)cc12 963111508 OLVOPMUKEONEMV-OAQYLSRUSA-N 433.360 4.636 0 1 IJAF COc1ccc(Cl)c2c1CCN[C@@]2(CC(=O)C(F)F)c1ccc(Br)cc1 963260905 ZYDVFETWWUWCLD-IBGZPJMESA-N 444.703 4.725 0 1 IJAF Cc1c(C(=O)Nc2ccc3ccccc3n2)cnn1-c1c(F)cccc1Br 1857557093 YBTRKRWSWYJGEP-UHFFFAOYSA-N 425.261 4.883 0 1 IJAF O=C1/C(=C/c2cccn2Cc2ccc(F)cc2)CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34 1857761515 ATLUUFGOACMOPN-QXHRWQBCSA-N 433.571 4.554 0 1 IJAF C[C@H](C(=O)CC[C@@H](C)CO)[C@@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356343928 WUCJZZPXANOCFR-WEVDSXINSA-N 432.645 4.799 0 1 IJAF COc1cccc(NC(=O)CN(C)C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)c1 13010468 XUGSZHRJBCDLFW-UHFFFAOYSA-N 432.398 4.685 0 3 IJAF COc1ccc([C@@H]2C=CCN(C(=O)CC(C)(C)C)CC(=O)N2Cc2ccc(F)cc2)cc1 18188448 HZWZDUFWKILHQC-QHCPKHFHSA-N 438.543 4.739 0 3 IJAF COc1ccc(OCCN2CCC(C(=O)N[C@H](C)c3cccc4ccccc34)CC2)cc1 61926325 WREPSSORDYVARY-HXUWFJFHSA-N 432.564 4.817 0 3 IJAF CCOc1ccccc1C1=NO[C@H](c2ccsc2)[C@H]1C(=O)NCCc1ccc(F)cc1 770545 IKCVEQVFFZGWOQ-JTHBVZDNSA-N 438.524 4.737 0 1 IJAF CC(C)c1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4207154 LUUCHGBTJYFPDB-JTOYRKQZSA-N 440.971 4.975 0 1 IJAF C[C@H]1CCC[C@@H](C)N1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cn3)ccc2o1 13589416 RGTJDTJZMPHCGP-BGYRXZFFSA-N 447.579 4.773 0 1 IJAF COC(=O)CCC/C=C(/c1cc(C)c2on(C)c(=O)c2c1)c1cc(Cl)ccc1OC 13673857 ICMDEZHREZJAGV-IDUWFGFVSA-N 429.900 4.877 0 1 IJAF COc1ccc2c(ccc3c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c(C)n32)c1 26183057 XCTCIBXAMHDNLW-UHFFFAOYSA-N 441.528 4.679 0 1 IJAF CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(C(F)(F)F)cc2)n3C)ccn1 40891668 CXFRHBLGAYVQFD-UHFFFAOYSA-N 441.413 4.883 0 1 IJAF COc1ccc(CCNc2ncc(C(=O)N3CCCCC3)c(-c3ccc(F)cc3)n2)cc1 82141018 DIBAYDLNAKODQU-UHFFFAOYSA-N 434.515 4.572 0 1 IJAF COc1ccc(OC)c(CCNc2ncc(-c3ncc(C)o3)c(-c3ccc(F)cc3)n2)c1 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Cn1cccc1[C@@]1(C(=O)Nc2ccc(F)cc2F)NCCc2cc(-c3ccccc3)ccc21 962665797 QFCJBIPCLIVSGE-MHZLTWQESA-N 443.497 4.998 0 1 IJAF CNC(=O)c1cc([C@@]2(c3ccc(F)cc3F)NCCc3cccc(-c4ccccc4)c32)c[nH]1 962665984 SEMWRGMAUXDNRF-MHZLTWQESA-N 443.497 4.757 0 1 IJAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2cc(-c3ccccc3Cl)no2)N1 962693806 AZOCNQPNWQANRK-FUHWJXTLSA-N 440.780 4.841 0 1 IJAF CN1C(=O)C[C@@H]2CN[C@@H](c3c(C(F)(F)F)ccc(Br)c3F)c3cccc1c32 963034261 YKUJRRZAOCHYKG-DYBLOJMWSA-N 443.238 4.750 0 1 IJAF COc1cccc2c3c(cnc12)CCN[C@]3(c1cccc(F)c1)c1ccccc1OC(C)=O 963056028 KRMHOEBSXZXXNF-HHHXNRCGSA-N 442.490 4.745 0 1 IJAF COc1ccccc1CC[C@@]1(c2cccc(C)c2C)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963465457 CPDBTFLCCNQXKY-FIPFOOKPSA-N 445.559 4.801 0 1 IJAF COc1cccc([C@]2(CCc3cc(C)ccc3C)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963526215 NTNANSMBWPSOAX-LSYYVWMOSA-N 445.559 4.801 0 1 IJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(C(F)(Cl)Cl)C(Cl)(Cl)Cl 963635675 NPKBXCOCRWZNOO-JMCQJSRRSA-N 425.542 4.904 0 1 IJAF CCOC(=O)c1csc(-c2csc(-c3csc([C@H](O)Cc4ccccc4)n3)n2)n1 1772578589 YNFYOOMFDRZIOL-MRXNPFEDSA-N 443.575 4.843 0 1 IJAF Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3cccc4cccnc34)c2)n1 1772612932 FSSLFZKOUYPPCH-UHFFFAOYSA-N 430.533 4.951 0 1 IJAF O=C(O)c1ccc(NC(=O)c2cc(Cl)cn2Cc2csc(N3CCCCC3)n2)cc1 1857549487 OIAHDISJCOQJFO-UHFFFAOYSA-N 444.944 4.587 0 1 IJAF CC1=C[C@H](CNCc2ccc(F)cc2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 2356300213 BXLLUIQDKWAETM-TUNNFDKTSA-N 437.563 4.796 0 1 IJAF CC1(C)[C@H]2[C@@H](OC(=O)c3ccccc3)C[C@@H]3C[C@H](O)[C@]4(C)CC[C@]3(C4)[C@]2(C)CC[C@H]1O 2356434071 CYUXULOLTQKYJY-DCYLKBHRSA-N 426.597 4.977 0 1 IJAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1CC(c2c(Cl)cccc2Cl)=NO1 13478430 MSMSBEXGVSSPPH-HNNXBMFYSA-N 433.213 4.701 0 3 IJAF Cc1cccc(N2CCN([C@H](C(=O)NCc3ccccc3)c3ccc(F)cc3)CC2)c1C 95603785 WIGVFFXJYBMGDN-SANMLTNESA-N 431.555 4.622 0 3 IJAF CCOC(=O)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(C(F)(F)F)c1 13555214 CLAOSCDDLTTWAL-UHFFFAOYSA-N 441.715 4.597 0 1 IJAF COc1ccc(C2(Cc3ccncc3)[C@@H](O)c3ccccc3[C@H]2O)cc1OC1CCCC1 18067295 LSWNZMZTDGNNNF-ZVBBVAIHSA-N 431.532 4.673 0 1 IJAF C[C@@H]([C@H](c1ccc2cc(OCc3cccc(C(=O)O)c3)ccc2c1)n1ccnc1)N(C)C 28344221 LUDUPPNOCMHNSY-AVRWGWEMSA-N 429.520 4.853 0 1 IJAF COc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OCC1CCN(C)CC1 34800134 JARRHXQJNGEMMS-UHFFFAOYSA-N 430.911 4.895 0 1 IJAF CC(C)(Oc1cccc(F)c1)[C@H]1OC[C@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242419 ASWGNIDENBLKMB-IDARDXEESA-N 429.488 4.920 0 1 IJAF O=C(N[C@@H](CSCc1ccccc1)C(=O)O)c1csc(-c2ccc(Cl)cc2)n1 82084489 LBQJNBAEKFMSSK-KRWDZBQOSA-N 432.954 4.580 0 1 IJAF O=C1CC[C@@]2(OCCCc3ccccc3)[C@@H]3Cc4cccc(O)c4[C@@]2(CCN3CC2CC2)C1 136692869 IWZLUXJMEHSPFL-WIIGKZCBSA-N 445.603 4.812 0 1 IJAF COc1ccc(OC(F)(F)F)cc1CN1C(=O)[C@H](C)C[C@@H]1c1c(OC)cccc1OC 167854138 DQPCWUWHHKIBQE-CZUORRHYSA-N 439.430 4.721 0 1 IJAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@@H]1CCCCN1C(=O)c1ccccc1 201096054 CLJIBDNZJRFDPO-SAYMBASOSA-N 446.591 4.528 0 1 IJAF Cn1cnc2ccc(-c3cccc(OC[C@@H](O)CN4CCc5ccc(Cl)cc5C4)c3)cc21 219755728 NZLNYGDCYAYEIO-QHCPKHFHSA-N 447.966 4.692 0 1 IJAF COC(=O)[C@@H]1C(O)=C2C(=Nc3ccccc3N[C@@H]2c2cc3c(cc2Cl)OCO3)C[C@H]1C 299881322 NUZPSUTWBVJMGG-KQWDOYEDSA-N 440.883 4.949 0 1 IJAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3cc(Br)c(C)c(C)c3[nH]2)c1 586931269 ZQUDQTARPMERDB-UHFFFAOYSA-N 436.375 4.640 0 1 IJAF Cc1cc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@@H](C)C3)[nH]c2cc1F 586968741 QHORAIBSMYZSPX-GJZGRUSLSA-N 437.544 4.860 0 1 IJAF Fc1cc(C(F)(F)F)c2[nH]c(-c3ccc4ncc(I)n4c3)nc2c1 587186042 FKLGOVFVLGDWSL-UHFFFAOYSA-N 446.145 4.640 0 1 IJAF Cc1oncc1C(=O)Nc1ccc(Cc2nc3cc(F)cc(Br)c3[nH]2)cc1 587245733 YQQMXMDIMKLVRC-UHFFFAOYSA-N 429.249 4.604 0 1 IJAF CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1[C@@]1(C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332446 AEZHUXINYHDODF-LQOPGZECSA-N 439.483 4.658 0 1 IJAF C[C@@]1(c2cc(Cl)cnc2C(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335482 WVTJTUUONKKDPH-AVRDEDQJSA-N 427.815 4.552 0 1 IJAF 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Cc1nc([C@@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN23)ccc1Br 962633220 GFUVJXFBDWXKQB-YKSBVNFPSA-N 434.381 4.989 0 1 IJAF Cc1cccc(C(=O)[C@@H](C)[C@]2(c3cccc(C)c3)NCCc3ccc(C(=O)N(C)C)cc32)c1 962930014 JTIDJKOUPHINBG-ONOMSOESSA-N 440.587 4.914 0 1 IJAF COc1ccccc1CC[C@]1(c2ccc(F)cc2)NC[C@H]2CC(=O)N(C)c3cccc1c32 963039716 ZSXOQGZEADFMII-XHCCPWGMSA-N 430.523 4.764 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(c1ccc(C)c(C)c1)c1ccccc1C(=O)O 963614165 WNVMBAIEADRVDG-MYUZEXMDSA-N 431.532 4.845 0 1 IJAF Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)ncn1 1772623836 AAYKOZXUTNQLTC-UHFFFAOYSA-N 442.441 4.560 0 1 IJAF C[C@H](NC(=O)c1c(-c2ccccc2)nnn1CC1CCCCC1)c1ccc(C(=O)O)cc1 1857613934 SIERMKULEJGKSI-KRWDZBQOSA-N 432.524 4.715 0 1 IJAF CC(C)(NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(F)c(F)c2)c1)c1ccccc1 1857645611 PUZUFZJXIURYFC-UHFFFAOYSA-N 448.466 4.570 0 1 IJAF CC[C@@H](C)[C@@H](OC(C)=O)c1ccc(Oc2c(O)cc(C)cc2C=O)c(C(=O)OC)c1OC 2356784588 PEUHXOUMRRHXJY-SPLOXXLWSA-N 444.480 4.751 0 1 IJAF CC(=CCN1CN(C)c2ncnc(N)c21)CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 2356867001 VQGWWPUXHLIBOV-WJQBNGMASA-N 441.664 4.993 0 1 IJAF COc1ccccc1[C@H]1CC(c2ccc(Br)cc2)=NN1C(=O)c1cccnc1 4142152 FRQIEXKCFLSKIF-HXUWFJFHSA-N 436.309 4.844 0 3 IJAF C[C@@]1(C(=O)NCCc2ccccc2)Cc2c(-c3cccc(C(F)(F)F)c3)ccnc2O1 61930371 IYQKESGILFLNLO-QHCPKHFHSA-N 426.438 4.820 0 3 IJAF CCCCNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccc(OC)cc1)C(C)=O)CC(C)(C)O2 2488809 MDPGIOVGXCYZPY-HSZRJFAPSA-N 438.568 4.876 0 1 IJAF COc1ccc(-c2nc3cnc(Oc4ccccc4)nc3n(Cc3cccs3)c2=O)cc1 4238511 YDFPUOSFRCGKPQ-UHFFFAOYSA-N 442.500 4.764 0 1 IJAF COc1ccc([C@@H]2c3nc(C4CC4)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1 13859855 YZQQVZQBQWFHTP-KMDXXIMOSA-N 429.472 4.675 0 1 IJAF CC(C)c1ccccc1S[C@@H]1C(=O)C[C@](CCCCC(N)=O)(c2ccccc2)OC1=O 36140304 GCDTUSORPGJHSS-ILBGXUMGSA-N 439.577 4.728 0 1 IJAF C[C@@H]1CN([C@@H](C)c2nc3ccccc3c(=O)n2-c2ccc(F)cc2)CC[C@H]1C(=O)C1CC1 58581946 YVWHDKFLWYUPML-LLGFUMIMSA-N 433.527 4.523 0 1 IJAF O=C1NCN(c2ccccc2)C12CCN(C1c3ccccc3Sc3ccccc31)CC2 66261921 ZUVDYUYEOGUZPQ-UHFFFAOYSA-N 427.573 4.669 0 1 IJAF CCCC[C@H](CC)CNC(=O)[C@@H]1C[C@@H](O)CN1c1nc(-c2cccc(Cl)c2)cs1 82194462 DUVBBINNSMIKQH-CVAIRZPRSA-N 436.021 4.736 0 1 IJAF CCOC(=O)c1c(C)nc(NCCCCNc2ccnc3cc(Cl)ccc23)nc1C 84633661 JPCADMHSCHLJHB-UHFFFAOYSA-N 427.936 4.776 0 1 IJAF O=C(Nc1ccc(=O)[nH]c1)c1ccc(C(F)(F)F)cc1Oc1ccc(C(F)(F)F)nc1 143194758 JLTNKDWOHFJWIN-UHFFFAOYSA-N 443.303 4.852 0 1 IJAF COc1cc(OC)cc(N(CCCO)c2ccc3ncc(-c4cnn(C(C)C)c4)nc3c2)c1 204148395 MMGNRRUXETXMDE-UHFFFAOYSA-N 447.539 4.612 0 1 IJAF Cc1ccc(-n2cnnc2SCc2nc3ccc(Br)nc3[nH]2)cc1Cl 586965978 BALGNBLEBMQUDO-UHFFFAOYSA-N 435.738 4.555 0 1 IJAF O=C(/C=C/c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1)Nc1ccccc1 587243818 ITGCGTUCMHOVGI-VOTSOKGWSA-N 426.192 4.876 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(Br)ccnc1Cl 587538212 DJDQBMAURUSAEE-MAUKXSAKSA-N 432.657 4.906 0 1 IJAF CCOC(=O)C[C@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587547791 NGTFKAXFPANHGS-ZJSXRUAMSA-N 438.863 4.856 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(Cc3ccc(Br)cc3C2)N1 587677700 BCDGUAJQHZDKEX-YPMLDQLKSA-N 425.139 4.879 0 1 IJAF COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1ccnc1C 587752770 FTGIXNYVMGYAHK-XMHCIUCPSA-N 444.348 4.774 0 1 IJAF Cc1ccc(C(=O)C[C@]2(CCCO)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587828303 SDVQMDRWDFUIFC-QRQCRPRQSA-N 434.349 4.672 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CCC(=O)Nc1ccc(C)c(C)c1 587867901 QFKOLQMUSBTJFP-UHFFFAOYSA-N 446.429 4.648 0 1 IJAF CN1C(=O)C[C@H]2CN[C@H](c3cc(Cl)ccc3NC(=O)OC(C)(C)C)c3cccc1c32 963036661 UPMXNHIOIGDZEE-ZSEKCTLFSA-N 427.932 4.830 0 1 IJAF CCOc1ccc([C@@H]2c3c(F)cccc3C[C@@H]3CCCN32)cc1I 963105451 MFJRRODBQDYVOZ-MGPUTAFESA-N 437.296 4.939 0 1 IJAF Cc1cc2c(cc1O)[C@H](c1ccc(COc3c(C)cccc3Cl)o1)N[C@H](C(=O)O)C2 963506967 GRGYDZVKIOTMGT-GHTZIAJQSA-N 427.884 4.523 0 1 IJAF CCC(C)(C)NC(=O)[C@H]1CCCN(Cc2cccc(NC(=O)c3cncc(C)c3)c2)CC1 1772617198 YAIQILBAMMACAL-NRFANRHFSA-N 436.600 4.549 0 1 IJAF CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C[C@@H](C)N[C@H]2C 1857601026 CJUAZYWETNULHS-KGLIPLIRSA-N 428.627 4.947 0 1 IJAF COc1ccc(-c2c(-c3cc(OC)c(OC)c(OC)c3)nn(C(C)(C)C)c2N)cc1F 1857649153 VERPWJIZIJUTSI-UHFFFAOYSA-N 429.492 4.728 0 1 IJAF CN(Cc1ccccc1)C(=O)c1ccc(Nc2nc([C@@H](N)Cc3ccccc3)cs2)nc1 61905983 LEWNVLFXKJBTFV-NRFANRHFSA-N 443.576 4.796 0 3 IJAF COc1ccccc1CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1c(F)cccc1Cl 772935 BUROXSDVPFJYKI-GGAORHGYSA-N 438.886 4.896 0 1 IJAF COc1ccccc1[C@@](O)(c1ccccc1)[C@@](O)(c1ccccc1)c1ccccc1OC 17210480 CHYBDRLMZGZGPI-HNRBIFIRSA-N 426.512 4.876 0 1 IJAF CCN(CC)C(=O)[C@@H]1CCCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 33911219 XOFHVSYPFADGCW-GFCCVEGCSA-N 439.400 4.837 0 1 IJAF Cc1c(C)n(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c12 84614435 AKEOVDDAHTWBGN-UHFFFAOYSA-N 433.581 4.596 0 1 IJAF CCCC[C@H]1OC(=O)c2cc(NC(=O)c3ccccc3OCCCCO[N+](=O)[O-])ccc21 95605341 ISOPIDPVKPYHRI-OAQYLSRUSA-N 442.468 4.708 0 1 IJAF Cc1ccc(-c2nc(COc3ccc(C[C@H]4CO[C@@](C)(C(=O)O)OC4)cc3)c(C)o2)s1 101200374 BNXZEPGDSQRTSS-QBNMFFNISA-N 443.521 4.605 0 1 IJAF O=C1N(c2ccccc2)C(=O)C(c2ccccc2)(c2ccccc2)N1CNc1nccs1 103168356 RHLRIYWMDFZQEE-UHFFFAOYSA-N 440.528 4.925 0 1 IJAF Cc1ccc(C(=O)Nc2ccccc2)cc1Nc1ncnc2cnc(N3CCCCC3)nc12 148219858 WNQIJUZUYTYZLZ-UHFFFAOYSA-N 439.523 4.714 0 1 IJAF COCc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(C2=CCCC2)cc1 169696516 UTNLYNKGTOGPGR-RPWUZVMVSA-N 431.532 4.899 0 1 IJAF CC(C)c1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)[C@@H](C)c1ccccc1F 198919546 IKYRRZCLDPRGQK-ZDUSSCGKSA-N 433.530 4.588 0 1 IJAF C[C@H](Nc1nc(Cl)cc(N2C(=O)OCC2(C)C)n1)c1nc(-c2ccc(Cl)cc2)no1 221132851 DCBFYGBMKCENCO-JTQLQIEISA-N 449.298 4.742 0 1 IJAF COc1ccc(C[C@H](N)CNc2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)cc1 223665997 KRTGNCYOFUESFK-SFHVURJKSA-N 445.592 4.623 0 1 IJAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3ccc(Cl)cc3)CC2)CC1)c1cccs1 253697809 BMOMPPTVRLYMKB-KESTWPANSA-N 432.033 4.902 0 1 IJAF O=C(CN1Cc2ccccc2O[C@H](c2ccccc2)C1)N1CCCC[C@H]1c1cccnc1 254095601 CUEKVKVEFQUWIZ-AHWVRZQESA-N 427.548 4.771 0 1 IJAF COc1cc2nc([C@H](C)S/C=C3/NC(=O)c4c(sc(C)c4C)N3)[nH]c2cc1OC 587030605 GGONTIGVYIGHGZ-FSKGUYTJSA-N 430.555 4.707 0 1 IJAF Cc1nn(-c2cccc(-c3nc4cc(I)cnc4[nH]3)c2)c(C)c1Cl 587065796 YAQZQGBNFZZGKF-UHFFFAOYSA-N 449.683 4.685 0 1 IJAF COc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1CN1CCOCC1 587106001 JNETXMKSWRINGF-UHFFFAOYSA-N 436.511 4.954 0 1 IJAF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2cccc(F)c2[nH]1)OCc1ccccc1 587205202 ZNLAKCBBKBKEPJ-NRFANRHFSA-N 447.466 4.803 0 1 IJAF COC(=O)c1cc2nc(/C=C\C(=O)Nc3ccccc3)[nH]c2c(F)c1Nc1ccccc1 587243164 CCLNWRDZHFOFKO-SEYXRHQNSA-N 430.439 4.884 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(CCOC[C@@H]2OCc2ccccc2)[C@H]1c1ccc(F)cc1 587358257 PWSFUAKTGFIMDV-GNKBHMEESA-N 434.463 4.635 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](C)(CC(=O)Nc1ccc(Br)cc1)CC2=O 587457526 JNDHCEZFTDYLEP-OAQYLSRUSA-N 432.314 4.860 0 1 IJAF O=C(COc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1)Nc1ccccn1 587511558 LQMAELWZIBVUGE-HSZRJFAPSA-N 428.488 4.684 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(Br)c(F)c(F)c1O 587553075 DMPNKYIIYPAAHE-XOBRGWDASA-N 449.203 4.841 0 1 IJAF COc1ccccc1Cn1cccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587574570 BQGWWSWJLYQCSM-OZXSUGGESA-N 427.456 4.954 0 1 IJAF COc1ccccc1[C@]1(c2ccccn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587584705 AEFPDNGKZPCMLC-ZEQKJWHPSA-N 425.440 4.701 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](CCc2cncc(Br)c2)N1 587684820 PRRXJKWEHDOSHZ-BMLIUANNSA-N 428.143 4.954 0 1 IJAF COC(=O)C[C@@]1(c2ccccc2Cl)N[C@@H](C)Cc2ccc(F)c(Br)c21 587697707 OTOKDPMRLKCMFP-WLRWDXFRSA-N 426.713 4.583 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1cc(Cl)c(Cl)cc12 587701589 VHXLCEXWMUDVNN-GJEGPGMTSA-N 430.104 4.625 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2cccnc2)(C(F)(F)F)N1 587703396 GRDZMBMAMWDAOU-BTDLBPIBSA-N 431.227 4.548 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C\N(C)C)(c2cc(F)cc(F)c2)N1 587733651 ROMBTAPJJICHMG-OKTDKGFLSA-N 425.292 4.720 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC3(CCN(C)CC3)Oc3ccccc32)N1 587764371 FACAOGDOKTVVBY-IQMFZBJNSA-N 445.376 4.613 0 1 IJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@]1(CCC[C@H]1C1CC1)N2C(=O)OC(C)(C)C 962708001 MGDGBLOPUFJCJF-PISWEHOVSA-N 429.532 4.882 0 1 IJAF Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4[C@@H](C)CC(=O)C[C@@H]4C)cn3)n2)s1 1772643768 DPUZQHDPUMFPHB-RYUDHWBXSA-N 441.582 4.604 0 1 IJAF O=C(Nc1nc2ccc(Br)cc2s1)c1ccc(Br)cc1O 1772645876 UGGPQOWZWPUORR-UHFFFAOYSA-N 428.105 4.779 0 1 IJAF CC1CCN(C2CCN(S(=O)(=O)c3ccccc3-c3ccc(Cl)cc3)CC2)CC1 1857606033 ORLYHEYGPFVBIX-UHFFFAOYSA-N 433.017 4.892 0 1 IJAF COc1ccc(C(C)=O)cc1OCc1csc(C2=CCN(C(=O)OC(C)(C)C)CC2)n1 1911571943 IEMVYVJNXNQFKC-UHFFFAOYSA-N 444.553 4.958 0 1 IJAF COc1ccc(NCc2csc(C3=CCN(C(=O)OC(C)(C)C)CC3)n2)cc1OC 1911581747 AEIVWBZVSSVZHN-UHFFFAOYSA-N 431.558 4.797 0 1 IJAF C[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](O)C[C@]1(O)C(C)(C)[C@H](OC(=O)c3ccccc3)CC[C@]21C 2356653743 JENJAVUBNFGCEZ-SOMZFBSBSA-N 438.564 4.719 0 1 IJAF O=C(C1=C[C@H](c2ccccc2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCCCCCC1 13118594 YGVRVVBTSVYPJF-AZGAKELHSA-N 435.564 4.902 0 3 IJAF COc1ccc2c(c1)[C@@H](n1c(C)ccc1C)C(=O)N2Cc1ccc2c(C)cc(=O)oc2c1 206030696 VKXYDXZRVMHBOH-RUZDIDTESA-N 428.488 4.665 0 3 IJAF C[C@H]1CCC[C@@H](C)N1CCCCCN1C(=O)[C@@H](c2cccc(C(=N)N)c2)Oc2ccccc21 2022545 OQIVOCNUKJDXKR-OHUGHZGNSA-N 448.611 4.871 0 1 IJAF CC[C@H](C)N1CC(=O)N2C[C@@H](c3ccccc3Cl)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2116972 LYCAFHNRNMDXRL-NNSISHGFSA-N 435.955 4.651 0 1 IJAF biogenic COc1cc2c(cc1OC)C(=O)C[C@@H](CN1CCC(c3noc4cc(F)ccc34)CC1)C2 13589208 QESXIMMZZQIWKG-HNNXBMFYSA-N 438.499 4.609 0 1 IJAF O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1)c1ccc(F)cc1F 29411315 ZBLKCQSXLNTMAE-UHFFFAOYSA-N 444.441 4.622 0 1 IJAF Brc1ccc(C2=NN[C@H](c3ccc(Br)cc3)[C@H]2n2ccnc2)cc1 40860130 TVHDKKQJUXBTKE-SJLPKXTDSA-N 446.146 4.698 0 1 IJAF CC(C)Oc1ccccc1OCCNC[C@@H]1COC(c2ccccc2)(c2ccccc2)O1 49110947 RBDSAWBTGMXGTK-XMMPIXPASA-N 433.548 4.759 0 1 IJAF COc1ccc(Oc2cc(NCCc3ccc(OC)c(Br)c3)ncn2)cc1 82067429 KMTWSAJQFUKSTC-UHFFFAOYSA-N 430.302 4.703 0 1 IJAF C[C@H](CNc1ncnc2c1nc(CC(C)(C)C)n2CCCN1CCCC1=O)c1ccccc1 82188975 SDTSELWJOGGXSQ-LJQANCHMSA-N 448.615 4.643 0 1 IJAF CCOC(=O)[C@@]1(C)C(c2ccccc2)(c2ccccc2)[C@@]12C(=O)N(c1ccccc1)N=C2C 95556255 PULZNJGOXPOSFT-SXOMAYOGSA-N 438.527 4.965 0 1 IJAF N[C@H]1CCC[C@@H](c2ccncc2CC(=O)c2nc(-c3c(F)cccc3F)ccc2F)C1 96177721 OPYCCCFZQHUZII-ZBFHGGJFSA-N 425.454 4.971 0 1 IJAF COc1cc2c(cc1OC)-c1c(-c3ccccc3Br)c(C)cc(=O)n1CC2 96935344 YWIYZEDEGVHYAW-UHFFFAOYSA-N 426.310 4.827 0 1 IJAF O=C(c1ccc2c(c1)CC[C@H]1[C@H]2CCCN1C(=O)c1ccc2c(c1)N=CC2)N1CCCC1 100620858 GEHIPLXCPZMGNB-ZCYQVOJMSA-N 427.548 4.516 0 1 IJAF Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCCNCCO 103258629 IIXKDUHXTJKALH-UHFFFAOYSA-N 443.653 4.964 0 1 IJAF Cc1cc(C)c(-c2nc([C@H]3CCOC3)[nH]c2C)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1 142786342 AIWHLRCKURLFND-NRFANRHFSA-N 440.547 4.617 0 1 IJAF O=C(N[C@H]1CCC[C@H]1O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1 169710745 GOBMJAJSTGQFQH-ZCNNSNEGSA-N 436.533 4.645 0 1 IJAF O=C(NCc1ccco1)c1ccccc1NC(=O)c1ccccc1NC(=O)C1CCCCC1 199853083 JHZJADQGVUCBMO-UHFFFAOYSA-N 445.519 4.981 0 1 IJAF COc1ccc(-c2cs/c(=N\c3ccc(S(N)(=O)=O)cc3)n2C2CCCCC2)cc1 473107263 IKGASMNOEDXJEV-GYHWCHFESA-N 443.594 4.610 0 1 IJAF Cc1ccc([C@@H](C)[C@H](O)c2nc3c(Br)cnc(Br)c3[nH]2)cc1 586891060 SBRLVCHGUGITPI-OTYXRUKQSA-N 425.124 4.628 0 1 IJAF COc1cc(OC)c2[nH]c([C@@H](C)S/C=C3\NC(=O)c4c(sc(C)c4C)N3)nc2c1 587030193 ASQAOGITCGIHBX-OXFWXOROSA-N 430.555 4.707 0 1 IJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc([C@H]3Cc4cc(F)ccc4O3)[nH]c2c1 587173902 KTQPJQASUSMMQT-HXUWFJFHSA-N 443.887 4.832 0 1 IJAF Cc1oncc1C(=O)Nc1ccc(Cc2nc3ccc(Br)c(F)c3[nH]2)cc1 587245717 YEKXVMGFUAZQIP-UHFFFAOYSA-N 429.249 4.604 0 1 IJAF C[C@@H]1CN(Cc2ccccn2)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587343901 KZCRCDGGAGHKMR-IEFSCDDCSA-N 432.495 4.566 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]c2cc(Br)cnc12 587545387 LRRVMPYLSAXGEE-UTKZUKDTSA-N 437.249 4.734 0 1 IJAF CCOC(=O)CCC(=O)c1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587593407 CPCZGQNRNUPEJX-BVAGGSTKSA-N 446.455 4.621 0 1 IJAF COc1nc(N2CCCCC2)sc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587615363 WJGFQWSFTQARBN-PXNSSMCTSA-N 438.505 4.551 0 1 IJAF COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Br 587677803 LZXJAKZTFDFOOU-VVVCHXIZSA-N 429.127 4.983 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2Cl)(c2nccn2C)N1 587701279 WZXRPTRNEBDMBP-FKIZINRSSA-N 434.740 4.801 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(NC(=O)C(F)(F)F)cc2)N1 587709936 OWDVNQNMXLDUFC-MGNBDDOMSA-N 445.254 4.887 0 1 IJAF Cc1c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2n1CC(=O)O 587755302 OPIXMIUQEGTHMJ-WSVYEEACSA-N 431.305 4.560 0 1 IJAF C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587761060 NUPPJWRMNNHSIY-UKDCMPHDSA-N 441.385 4.983 0 1 IJAF COc1ccc([C@@]2(CCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)c1 587811948 YAVGXJCOBZBUPY-LRTDBIEQSA-N 436.321 4.548 0 1 IJAF CC(C)C[C@]1(C2C(=O)CC(C)(C)CC2=O)N[C@H](C)Cc2cc(Br)c(F)cc21 587823969 SRMGVFXDDSZNCN-DMZKTXOQSA-N 438.381 4.938 0 1 IJAF Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccccc1)n2C[C@H](C)N1CCOCC1 653726544 SAMCWHOXZPKYQG-IBGZPJMESA-N 444.579 4.814 0 1 IJAF CC1(C)[C@H]2CC[C@@]1(CS(O)(O)O)[C@]1(C2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962730599 OHBLBUOGNBQUEK-ARKSPBFVSA-N 433.492 4.578 0 1 IJAF COc1ccc(OC)c2c1C[C@H](C)N[C@H]2c1cccc(S(=O)(=O)CC2CCCCC2)c1 963629136 AGSMJLMWRFAAFT-GKVSMKOHSA-N 443.609 4.681 0 1 IJAF O=C(O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(Br)cc3)n2)cc1 1857543354 WPKZFTDEOIAKGN-UHFFFAOYSA-N 444.310 4.656 0 1 IJAF COc1ccc(CN2CC[C@@H]3CN(C(C)=O)[C@H](c4ccccc4Br)C[C@@H]32)cc1 72137713 IXMQLEBPZJZTPH-LEOXJPRUSA-N 443.385 4.642 0 3 IJAF CCOC(=O)OCC1(N(C(=O)CC)c2ccccc2)CCN(CCc2cccs2)CC1 597041 UWLSIZAQMSIHAY-UHFFFAOYSA-N 444.597 4.742 0 1 IJAF Cc1ccnc(C(=O)Nc2cc3ccccc3cc2Oc2ccc(C(=O)O)c(C(=O)O)c2)c1 13587600 WZJSYMIZGCAZDT-UHFFFAOYSA-N 442.427 4.984 0 1 IJAF CN(C)c1ccccc1N1CCN(CCCCCC(=O)N[C@@H]2CCCc3ccccc32)CC1 14975993 AYPZPRUFAPTKJJ-RUZDIDTESA-N 448.655 4.629 0 1 IJAF Cc1oc(-c2ccc3ccccc3c2)nc1CCOc1ccc(C[C@@H]2OC(=O)NC2=O)cc1 29330862 ORAKYKWVSZVLTJ-QHCPKHFHSA-N 442.471 4.602 0 1 IJAF OCCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(Cl)cc32)CC12CCCC2 36093081 QIFYCDNAYDWBME-LADGPHEKSA-N 428.979 4.979 0 1 IJAF COC(=O)c1ccc2c(c1)c1c(n2CCCOc2nc(C)cc(C(F)(F)F)n2)CCCC1 73158384 QHODWVWWCWADSQ-UHFFFAOYSA-N 447.457 4.893 0 1 IJAF COc1ccccc1N1CCN(CCCCCN2Cc3ccc4ccccc4c3C2=O)CC1 96271157 YIIWKHZEONNJTQ-UHFFFAOYSA-N 443.591 4.797 0 1 IJAF COc1ccccc1NC(=O)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(/C=C/c2ccccc2)cc1 100107611 UASFQLKFJHZRHO-AHKRDWFPSA-N 425.532 4.837 0 1 IJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCO2)C(=O)[C@@H](C)CNCc1ccccc1 114099453 JSGXCKQZBFNOOT-SFHVURJKSA-N 430.976 4.522 0 1 IJAF COc1ccc(CCO[C@H]2CCCC[C@@H]2N2CC[C@H](OCc3ccccc3)C2)cc1OC 116125581 SRABGMDKXZDXFJ-SDHOMARFSA-N 439.596 4.865 0 1 IJAF O=C1OC[C@@H](c2ccc(C3CCC(N4CCOCC4)CC3)cc2)N1c1ccc2[nH]cnc2c1 116195050 TZVFDTNQCPWWTI-AJPKXHFHSA-N 446.551 4.619 0 1 IJAF C[C@H](CO)CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 136291374 WUCJZZPXANOCFR-MAMMCJHTSA-N 432.645 4.799 0 1 IJAF in-vitro Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cc(Br)c34)n(C3CC3)c(=O)c12 145975838 RHAFIPJCZAUEQH-LBPRGKRZSA-N 438.329 4.852 0 1 IJAF CC[C@@H](C)C(=O)O[C@H]1C=C(C(=O)OC)[C@H](CCC2=CCOC2=O)[C@@]2(C)CCCC(C)(C)[C@H]12 238747592 YBMSFCWUGRODRH-RXPQDYFQSA-N 446.584 4.770 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@@H]2c3nc4ccc(O)c5c4c(c3[C@@H]2C1)-c1ccccc1C5=O 586988010 KMUWUBAPEUYCDX-GOEBONIOSA-N 428.488 4.973 0 1 IJAF CS(=O)(=O)c1ccc2nc([C@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c2c1 587159819 UZLASHCPWYTLOS-HXUWFJFHSA-N 430.888 4.927 0 1 IJAF CC(C)(C)OC(=O)NCc1ccc(-c2nc3c(Br)ccnc3[nH]2)c(C2CC2)n1 587229628 JGZWZYKCCLSXPJ-UHFFFAOYSA-N 444.333 4.685 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(Cc1ccc(Cl)c(Cl)c1)C(=O)O 587542752 JFIUZJUUEYBRIJ-PGRDOPGGSA-N 445.254 4.727 0 1 IJAF Cc1cc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ncc1Br 587543135 HPGLWSRCUYAKSZ-RXVVDRJESA-N 426.266 4.735 0 1 IJAF CCOC(=O)c1c(C(F)(F)C(F)(F)F)[nH]c2c1c(Br)cc1n[nH]cc12 587621370 CIZOWWVICVWGDX-UHFFFAOYSA-N 426.139 4.638 0 1 IJAF O=C(Nc1ccc(OC(F)F)cc1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587657921 DRVJFKFRZSDCJK-UHFFFAOYSA-N 425.366 4.884 0 1 IJAF CCN(CC)c1ccc(-c2nn(C(=O)CCc3ccccc3)c(=O)c3ccccc23)c(O)c1 587667827 ULEBUSKJMZFROJ-UHFFFAOYSA-N 441.531 4.888 0 1 IJAF COc1cc(Br)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1O 587678599 OUZIXOOKDBBRNG-WNWIJWBNSA-N 445.126 4.689 0 1 IJAF Cc1c(C(=O)Nc2ccc(Oc3cc[nH]c4nccc3-4)cc2)nnn1-c1ccc(F)cc1 653722052 RAESPQAPPCZADM-UHFFFAOYSA-N 428.427 4.587 0 1 IJAF Fc1ccc(N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c(-c2cncnc2)c1 1857541549 ZKULBMXQJIKZCD-UHFFFAOYSA-N 433.506 4.658 0 1 IJAF COc1ccc(OC[C@H]2c3cccn3CCN2C(=O)c2cccc(C(F)(F)F)c2)cc1 1911572927 GIZLYZGHJCGILX-NRFANRHFSA-N 430.426 4.792 0 1 IJAF C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)Cc3sc(NC(=O)Cc4cccs4)nc3[C@@H](C)[C@@H]21 2356311713 BGRLQULKXSPNMP-KJDJZCRSSA-N 430.595 4.639 0 1 IJAF COC(=O)C[C@H](C)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)C[C@@]12C 2356448033 NCOBZPULQYUSBH-CEUMJXHSSA-N 436.589 4.848 0 1 IJAF COC(=O)C[C@@H]1c2c(ccc(OC)c2OC)-c2ccc3cc(OC)c(OC)cc3c2N1C 2356636960 BHMYPLGVAFVXGS-GOSISDBHSA-N 437.492 4.595 0 1 IJAF O=Cc1ccc([C@H](C2CCCC2)[C@@H]2C[C@H](CN[C@@H]3CCCC34CCCC4)[C@@]3(O)C[N@@]23)cc1 2356727525 JXFMFXGKZSQORA-DNCUBCMKSA-N 436.640 4.868 0 1 IJAF Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Cl)cc3)C(C(=O)O)=C[C@H]2C(C)(C)C)cc1 61947056 RHCPJAMJMIACDV-PMACEKPBSA-N 433.957 4.820 0 3 IJAF COc1ccccc1CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccsc1 4211674 RBKYZVKAMCERIU-PZJWPPBQSA-N 426.925 4.818 0 1 IJAF O=C1C[C@@]2(CC[C@](O)(c3ccccc3)[C@@H](C(=O)c3ccccc3)C2)C(=O)c2ccccc2N1 5822779 UUFJIGUPTRGAKK-WWEDSPNTSA-N 439.511 4.769 0 1 IJAF C[C@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C 8143453 QOLRLLFJMZLYQJ-JWMLXGLHSA-N 430.629 4.973 0 1 IJAF in-vitro CC[C@@H](OC(C)=O)c1cc(=O)oc2c(C(=O)CC(C)C)c(O)c(CC=C(C)C)c(O)c12 14586042 YOWZJSSQEMLPTC-GOSISDBHSA-N 430.497 4.956 0 1 IJAF endogenous,in-man O=C1c2ccccc2N(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)N1Cc1ccccc1 26962500 HIDYZDCNFVFROO-UHFFFAOYSA-N 447.343 4.901 0 1 IJAF CC(C)c1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1 28335211 JKVFHZSAKAYSFQ-UHFFFAOYSA-N 437.540 4.826 0 1 IJAF COc1nc(C/C=C(\C)C/C=C/C(C)=C/[C@@H](C)[C@H](O)[C@@]2(C)O[C@H]2C)c(C)c(O)c1OC 33955622 CEBWOMXCEYSUQN-VFIZJJLPSA-N 431.573 4.669 0 1 IJAF in-vitro O=C(CCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)NCc1ccncc1 40956122 RIZPYDSXCAUQAK-UHFFFAOYSA-N 442.607 4.747 0 1 IJAF in-vitro COCCN(C)C(=O)Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21 45373504 NRIREWJKOFRNKX-UHFFFAOYSA-N 438.524 4.752 0 1 IJAF C[C@H]1[C@@]2(O)[C@H](C[C@H]3[C@@H]4CCC5=C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 49793068 VTMXTUBZCBSORC-WJOMMTHPSA-N 430.629 4.829 0 1 IJAF COCCn1c(C[C@H](C)c2ccccc2)nc2c(NCCc3cccc(F)c3)ncnc21 82179657 YKJLEGVCYZKVPY-SFHVURJKSA-N 433.531 4.613 0 1 IJAF CCCc1cc2c(c(CCC)c1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 84602499 XIHGCJPNNVYOMT-QNJCZANYSA-N 433.614 4.599 0 1 IJAF OC[C@@H]1[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]2CN(CCC(F)(F)F)CCCCN12 95873886 UJWYROFULXWHSG-ZRBLBEILSA-N 436.493 4.670 0 1 IJAF CN(CCCC(c1ccccc1)c1ccccc1)[C@@H](CCO)C(=O)NCc1ccc(F)cc1 96915171 SCSYZVGTVGSWHO-MHZLTWQESA-N 448.582 4.737 0 1 IJAF CCCSc1nc(NC[C@H]2CC[C@H](C(=O)O)CC2)ccc1C(=O)NC1CCCCC1 101539106 DXCCQDZRHQWJET-CALCHBBNSA-N 433.618 4.949 0 1 IJAF CC(C)c1ccc(NC(=O)[C@@H](CC(=O)c2cccc3c2CCCC3)N2CCN(C)CC2)cc1 169333873 PRVBTUDGHOEEHZ-AREMUKBSSA-N 447.623 4.516 0 1 IJAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCc3cnc[nH]3)no2)cc1C#N 198845935 KJYMXSCUBICDMQ-QFIPXVFZSA-N 440.507 4.563 0 1 IJAF CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@]2(O)C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 255196709 ARFRYDAESWEWTO-IUMXJWHTSA-N 446.672 4.611 0 1 IJAF Cc1ccccc1CNc1cc(-c2ccccc2)nc(NC[C@H]2CC[C@H](C(N)=O)CC2)n1 299821669 KFGPASAISLJYTH-XUTJKUGGSA-N 429.568 4.768 0 1 IJAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4cnc5ccccc5c4[nH]3)CC2)cc1 586954516 DXCVXEYAOUNMRZ-UHFFFAOYSA-N 434.565 4.803 0 1 IJAF FC(F)(F)c1nc(Cl)[nH]c2nc(COc3ccc(Cl)cc3Br)nc1-2 586976104 CQNRHNQOBRWOMY-UHFFFAOYSA-N 442.022 4.972 0 1 IJAF CC(=O)N[C@H](Cc1nc2ccc(C(F)(F)F)cc2[nH]1)c1ccc(Br)cc1 586986505 YFODYMZDRARIMR-OAHLLOKOSA-N 426.236 4.764 0 1 IJAF COc1cc2nc(CSc3nnc(-c4ccccc4F)n3-c3ccccc3)[nH]c2cn1 587153199 NMELPHCWRPHQPF-UHFFFAOYSA-N 432.484 4.646 0 1 IJAF C[C@@]1(c2ccncc2Br)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587324890 VHDMTIRUHRFHIB-FPOVZHCZSA-N 428.257 4.963 0 1 IJAF Cc1c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)nnn1Cc1ccccc1 587341138 IQJWKUKRKCBAED-ZEQKJWHPSA-N 443.478 4.754 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(Br)ccc(Br)c1F)O2 587381850 MAWVMFAJXMMVMJ-CYBMUJFWSA-N 429.083 4.948 0 1 IJAF CCOC(=O)[C@H](Cc1ccccc1C)[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587595178 JQWRCVDYCNIRDB-HRRBBWQUSA-N 446.499 4.843 0 1 IJAF C[C@H](Oc1ccc(CC[C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1)C(=O)O 587598785 YGAUTNPAESFOMA-ISSICYQNSA-N 448.471 4.597 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Cl)cc2)(c2ccn(C)n2)N1 587702980 PZXDTUOWERXHNO-YUNKPMOVSA-N 434.740 4.801 0 1 IJAF COC(=O)c1cc([C@]2(c3ccccc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c[nH]1 587795874 YPYSRLKHINPQLZ-XMHCIUCPSA-N 443.316 4.529 0 1 IJAF COC(=O)c1ccc2[nH]cc([C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)c2c1 587801278 FMOSKZXNVDBBJZ-WSVYEEACSA-N 431.305 4.654 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1nc(C)c(Cc2ccccc2)c(O)n1 587863277 XBKWXMHZYMGBNF-UHFFFAOYSA-N 440.425 4.962 0 1 IJAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@]2(N1)c1ccccc1CCc1cccc(Cl)c12 963237760 UFTDMYYQFKHGDV-SQHAQQRYSA-N 440.930 4.878 0 1 IJAF C[C@H]1CCCC[C@@H]1N(C)C1CCN(CCCNC(=O)C=Cc2ccccc2Cl)CC1 1857589867 FLDUIORQSZUCFH-RDPSFJRHSA-N 432.052 4.834 0 1 IJAF O=C(NCCN1CCCCC1)c1cccc(-c2ccc3nccc(-c4ccncc4)c3n2)c1 1857637179 ITZFRXLEMWJYNP-UHFFFAOYSA-N 437.547 4.575 0 1 IJAF COc1cccc(C2=NN(C(=O)c3cccnc3)[C@H](c3cn(C)c4ccc(OC)cc34)C2)c1 1857655622 VXNLPNOIRYHSBI-VWLOTQADSA-N 440.503 4.582 0 1 IJAF CC(C)=CCc1c(O)cc(O)c2c(=O)c3c(oc12)-c1c(O)cc(O)c2c1[C@@H](C3)C(C)(C)O2 1857745074 IWYQPRRUNKUOQX-CYBMUJFWSA-N 436.460 4.602 0 1 IJAF CC(=O)O[C@@H]1C[C@H](C)[C@](C)(COc2ccc3ccc(=O)oc3c2)[C@@H]2CCC(=O)[C@H](C)[C@@]21C 2356633173 PIGAODQEDMJGTF-ZQIARPRMSA-N 440.536 4.771 0 1 IJAF CCOc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCc2ccccc2N)cc1 772588 OGKRFWLCTUHYMH-LADGPHEKSA-N 449.938 4.729 0 1 IJAF COc1ccc(OC)c(CCNC(=O)c2c(-c3ccc(F)cc3)noc2-c2ccoc2)c1 773689 QRUDUUBMZKGFEK-UHFFFAOYSA-N 436.439 4.730 0 1 IJAF COc1ccc([C@H]2C(=O)N(C3CCCCC3)CC(=O)N2[C@H]2CCCc3ccccc32)cc1 3039846 QSAHCKNIUDKNSB-AHWVRZQESA-N 432.564 4.817 0 1 IJAF CCOc1ccc2ccccc2c1C(=O)Nc1c2c(nn1-c1ccc(F)cc1)C[S@](=O)C2 9413364 ONKZOOWTPDTLSK-YTTGMZPUSA-N 449.507 4.578 0 1 IJAF O=C1OC2(CCN(CCc3c[nH]c4ccc(F)cc34)CC2)CN1Cc1ccc(F)cc1F 13743433 DPDRJMPETZAXAF-UHFFFAOYSA-N 443.469 4.615 0 1 IJAF O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1cc(Cl)cnc1NC1CCC1 28526191 HYDCKBALLZODFZ-UHFFFAOYSA-N 433.383 4.747 0 1 IJAF CO[C@@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1 28704618 YOLOTULADPNFSY-INIZCTEOSA-N 430.444 4.663 0 1 IJAF CNC(=O)Nc1snc(S[C@@H](c2ccccc2)c2ccc(Cl)cc2)c1C(N)=O 36348944 MVNXGVRGJAIDMD-HNNXBMFYSA-N 432.958 4.528 0 1 IJAF CC(C)[C@H](CO)Nc1nc(Nc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1 40407020 PBUNTNVMFXCLSF-FQEVSTJZSA-N 431.544 4.642 0 1 IJAF CCCCC/C=C/C/C=C/CCCCCCCC(=O)N[C@H](C(=O)OCC)c1nnn[nH]1 40975638 QTBCHPLDJNXJMB-KVMKLMJESA-N 433.597 4.734 0 1 IJAF COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(C2CCN(C)CC2)cc1 45191341 ZFVXJIKWKSMKTC-BJMVGYQFSA-N 429.358 4.919 0 1 IJAF CN(C)CCN1CCN(Cc2cccc(-c3csc(-c4nc5ccccc5[nH]4)c3)c2)CC1 45201262 DXCSXGRYFBRTCB-UHFFFAOYSA-N 445.636 4.638 0 1 IJAF CCN(CC)CCCCNc1nnc(-c2ccc(NC(=O)c3ccccc3F)cc2)o1 84614743 FVJPXTUTNHBLIC-UHFFFAOYSA-N 425.508 4.662 0 1 IJAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](NS(=O)(=O)c5ccccc5)CC[C@@]43C)[C@@H]1CCC2=O 84671659 UEFXXFBMXCGZJA-QAAGPNLSSA-N 429.626 4.945 0 1 IJAF O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCC2CC2)c(-c2ccc(Cl)c(Cl)c2)c1 103247996 SJGURYYYFXVYNW-WOJBJXKFSA-N 435.351 4.878 0 1 IJAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N1C[C@]2(C)C[C@@H]1CC(C)(C)C2 104495336 CSWGCPXMFUPPDF-LOXRAPSDSA-N 438.612 4.566 0 1 IJAF C[C@H](C(=O)Nc1ccc(-c2cnc[nH]2)cc1)n1ccc(-c2cc(Cl)ccc2C#N)cc1=O 220687707 RDYHYMROTVWWGS-OAHLLOKOSA-N 443.894 4.630 0 1 IJAF COC(=O)[C@H](C[C@@]1(C)C[C@H]2CC[C@H]1C[C@@H]2C(C)(C)CCNC(=O)CCC(C)C)C(=O)O 253668135 XFCUISZFGUBJPI-LAMKJYLKSA-N 437.621 4.662 0 1 IJAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(Br)c2[nH]1 586939813 XIMAKPIPPQPNLV-HNNXBMFYSA-N 442.766 4.654 0 1 IJAF Cc1c(Br)cc2nc([C@@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c2c1C 587149635 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0 1 IJAF COC(=O)c1cncc2c1CCN(c1cccc(C(=O)Nc3cccc(C(C)C)c3)c1)C2 169710121 HTJCJGPUYPCIIH-UHFFFAOYSA-N 429.520 4.807 0 1 IJAF CCOC(=O)C1=C(c2ccccc2)N=C(C)[C@@H](C(=O)OCC)[C@@H]1/C=C/c1ccccc1OC 169715042 VLRKKTRNECQIKS-BKEZTNKXSA-N 447.531 4.953 0 1 IJAF O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@@H]3c3ncc(-c4ccccc4)[nH]3)ccnc2N1 207802404 GIJSEDOWRMNDKK-VXNXHJTFSA-N 436.471 4.791 0 1 IJAF Cc1nc(Nc2cc(C(F)(F)F)ccn2)cc([C@@H]2CCCN(C(=O)c3ccccc3)C2)n1 299859208 FLOSXXAKVKYADW-QGZVFWFLSA-N 441.457 4.962 0 1 IJAF CC1=CCC[C@H](C)[C@@]1(C)CC[C@](C)(O)CCC/C(C)=C/Cn1c[n+](C)c2ncnc(N)c21 473132007 QKGAKHQEDUDTBE-BEKYYJGMSA-N 440.656 4.868 0 1 IJAF CCCCc1cc(=O)oc2cc(OCc3nc4ccc(Br)nc4[nH]3)ccc12 586917683 FJESNGZVNSZCHU-UHFFFAOYSA-N 428.286 4.748 0 1 IJAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2cccc(OC(F)(F)F)c2[nH]1 586984110 HVMCVSVWOSUTMC-AWEZNQCLSA-N 442.235 4.644 0 1 IJAF CCCN1C(=O)[C@](O)(Cc2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c2ccccc21 587107873 WFENRWSDXSRMHB-NDEPHWFRSA-N 434.495 4.633 0 1 IJAF 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O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cnc(Cl)cc1Br 587539845 KEITXFRZFNXZBN-QFBILLFUSA-N 432.657 4.906 0 1 IJAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(Br)c1 587541758 VAIFMSSHLNOOGG-GHTZIAJQSA-N 427.250 4.866 0 1 IJAF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1Cc1ccccn1 587574152 ATWFWZCYRGZUDA-OZXSUGGESA-N 426.472 4.957 0 1 IJAF C[C@@]1(c2ccc(NC(=O)NC3CC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576461 HCUODIJPMYUDIU-BWKNWUBXSA-N 430.460 4.553 0 1 IJAF Cc1ccc(-n2nc(C)c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2O)cc1 587583237 UWALRZAUSQYMQD-XUZZJYLKSA-N 428.444 4.603 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(Br)=COc1ccccc12 587683341 OPJGPBIVFZQLRE-YPMLDQLKSA-N 439.122 4.995 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(=O)Nc2ccc(F)c(F)c2)N1 587726640 YPGXJBMNWVTPCW-GIGQVBGESA-N 427.264 4.645 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ccc(C(N)=O)cc3)o2)N1 587751023 WDUXXHJTOBUJDR-BIBXISHDSA-N 429.289 4.571 0 1 IJAF C[C@@H]1N(C(=O)OC(C)(C)C)CCC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587767981 SHJIYNMBJPHPSO-UVARLRKDSA-N 427.358 4.737 0 1 IJAF COc1cccc([C@@H](C)Cc2nc3c(I)cnc(Cl)c3[nH]2)c1 587929584 BYPNTIMFKIGPIK-VIFPVBQESA-N 427.673 4.571 0 1 IJAF O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2nncc3ccccc23)cc1 653762227 IEFVTRWACVIMOZ-UHFFFAOYSA-N 448.482 4.950 0 1 IJAF Cc1oc(-c2cccs2)nc1[C@H]1N[C@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962697223 FXQDWIVUOKSRGF-BBRMVZONSA-N 426.391 4.558 0 1 IJAF Fc1cccc([C@]2(Cn3ccnc3)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c1 962955133 LQOHPJWXEWXJJN-QHCPKHFHSA-N 445.460 4.636 0 1 IJAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@H](c2ccc(COc3ccc(Cl)cc3)o2)N1 963219047 CMESXWXTOFUYMC-GMAHTHKFSA-N 434.879 4.749 0 1 IJAF O=C(/C=C/CN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1 1772611443 YBEIPHUFRFGXCJ-SNAWJCMRSA-N 440.910 4.542 0 1 IJAF Cc1cccc(-c2scnc2C(=O)Nc2cnn(CCNc3nc4ccccc4o3)c2)c1 1772624250 DTERBSLYZZHJDU-UHFFFAOYSA-N 444.520 4.821 0 1 IJAF Cn1cc(/C=C(\CC(=O)O)[C@@H]2Nc3ccccc3S2)c(-c2ccc3c(c2)OCCCO3)n1 1857606389 DTRAZKKBWOQKGH-JOPVOSQUSA-N 449.532 4.650 0 1 IJAF COc1cc(F)ccc1-c1c(C)sc2cnc(Nc3cnn(C4CCNCC4)c3)nc12 1857775375 AVIOBQFPAGEICQ-UHFFFAOYSA-N 438.532 4.679 0 1 IJAF C[C@@]1(O)[C@@H](O)CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@](C)(CC[C@@H]5[C@](C)(O)[C@H](O)CC[C@@]54C)CC3=CC[C@H]12 2356374852 HYXMCEWNLCPXOD-ARDZDOSFSA-N 446.672 4.589 0 1 IJAF O=C(NCc1cccnc1)c1cc([C@H]2CCCCN2C(=O)c2ccc3ccccc3c2)on1 61908558 VRLNKFWPPPWJGE-HSZRJFAPSA-N 440.503 4.520 0 3 IJAF CCOc1ccc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccoc2)cc1 4080596 PPXBFKCXDXIOHE-JTHBVZDNSA-N 438.911 4.782 0 1 IJAF C/C(=C\c1ccccc1)C(=O)NCc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1 6003663 OMTAJWKVMRUJTG-LVZFUZTISA-N 437.543 4.860 0 1 IJAF CC(=O)Nc1cccc([C@H](CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1 13446391 FCEBQYDCYXPCAL-QFIPXVFZSA-N 448.394 4.790 0 1 IJAF CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCCCC4)cn3)nc2n(C2CCCC2)c1=O 13641706 HOSSGPJLIMSTBP-UHFFFAOYSA-N 446.555 4.547 0 1 IJAF COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1cccc(C)c1 13676645 OYHGPJOLAUFAHT-UHFFFAOYSA-N 437.536 4.639 0 1 IJAF O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1ccc(Sc2ccccc2)cc1 28525495 RUHFKYBMZVVZRM-JWQCQUIFSA-N 429.589 4.668 0 1 IJAF CCN(CC)C(=O)c1ccc([C@@H](c2ccccc2)N2CCN(c3ccc(O)cc3)CC2)cc1 28761793 PDNYLAOTRZGNIQ-HHHXNRCGSA-N 443.591 4.786 0 1 IJAF CCN(CC)C(=O)[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1 45290819 RHIKQVGEWPJKKR-JMUQELJHSA-N 430.552 4.599 0 1 IJAF O=C1CCc2ccc(CCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nc2N1 71296251 PPTRNJJUIFECMW-UHFFFAOYSA-N 447.410 4.808 0 1 IJAF Cc1ccccc1-n1c(C)nc2cc(N3C(=O)CS[C@@H]3c3ccccc3)ccc2c1=O 73297804 WCPKURHPMBIAJA-RUZDIDTESA-N 427.529 4.781 0 1 IJAF CCCCOCCCNC(=O)c1ccc(CNC(=O)c2coc(-c3ccc(C)cc3)n2)cc1 82069729 REPREGRACKQVPC-UHFFFAOYSA-N 449.551 4.517 0 1 IJAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@H]2C(=O)NCC2CCCCC2)cs1 82072951 ZPUYOEYTVDFKPF-FQEVSTJZSA-N 441.597 4.510 0 1 IJAF CCOC(=O)Nc1cc(N[C@@H](C)CCCN(CC)CC)c2nc(CC)c(CC)nc2n1 82151895 PKKNQDNINSSYFZ-INIZCTEOSA-N 430.597 4.640 0 1 IJAF CC[C@H](CO)Nc1nc(N(Cc2ccccc2)Cc2ccccc2)c2ncn(C(C)C)c2n1 95561075 HRUSKTBHNPVSTC-JOCHJYFZSA-N 444.583 4.797 0 1 IJAF COc1cccc([C@@]2(c3cccc(-c4ccncc4)c3)NC(=N)N(C3CCCCC3)C2=O)c1 103243684 PDOZBAALHLFLIJ-HHHXNRCGSA-N 440.547 4.700 0 1 IJAF CCOC(=O)c1ccc2nc(-c3cccnc3)c3c(c2c1)N(Cc1ccccc1)C(=O)CC3 103261378 ULQHQGIQRTXVRN-UHFFFAOYSA-N 437.499 4.953 0 1 IJAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1csc(-c2ccc(Cl)cc2)n1 103282758 XOBPKDDUMWVPPS-UHFFFAOYSA-N 446.956 4.825 0 1 IJAF Cc1nc(C)c(CNc2nc(OC[C@H]3C[C@@H]3c3ccccn3)nc(-c3ncco3)c2C)s1 114812865 NJVUBRVWXMXQDX-SJORKVTESA-N 448.552 4.703 0 1 IJAF CCNC(=O)Nc1cccc(-c2cnc3cc(-c4ccnc(C(F)(F)F)n4)ccn23)c1 139648484 XYVZFIVSVIRMCL-UHFFFAOYSA-N 426.402 4.619 0 1 IJAF Fc1ccc(-c2nc3ccc(N4CCC(N5CCCC5)CC4)nn3c2-c2ccncc2)cc1 140616308 UHCVDGVAFYGKDF-UHFFFAOYSA-N 442.542 4.662 0 1 IJAF Cc1ccc(NC(=O)C2CCN(C)CC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 144415043 HBJSLQIMDLCXPI-UHFFFAOYSA-N 442.563 4.839 0 1 IJAF COc1ccc(CN2CCN([C@H](c3ccccc3)[C@H](OC(C)=O)c3ccccc3)CC2)cc1 169330419 UECYZLMPPIRFMA-VSGBNLITSA-N 444.575 4.859 0 1 IJAF CC1=C[C@@H]2[C@H](CC[C@@]3(C)O[C@@H]3C[C@@H](O)[C@@H](C)C[C@H](OC(=O)c3ccccc3)C1=O)C2(C)C 253684678 NSBCJLAQWOWSBG-NYNFBJPXSA-N 440.580 4.728 0 1 IJAF C[C@H]1[C@@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 255243084 NCLLSOCDVMFDSK-AJPNWRGESA-N 432.645 4.765 0 1 IJAF CC(C)N1CCN([C@H]2CC[C@@H](C(=O)Nc3ccc(-c4cc(F)cc(F)c4)cn3)CC2)C1=O 261099986 GDHZCBNIARZYDK-NBEIKUQISA-N 442.510 4.670 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@](F)(c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)C1 586986280 KNYZALJHPUZHTQ-RUZDIDTESA-N 434.467 4.957 0 1 IJAF O=S(=O)(Nc1ccccc1F)c1cccc(-c2nc3c(Cl)c(Cl)cnc3[nH]2)c1 587155335 XCBSMCXJLUYJSJ-UHFFFAOYSA-N 437.283 4.872 0 1 IJAF COc1cc2c3c(c1)O[C@@]1(C(=O)c4ccccc4-c4cc(Br)ccc41)[C@@H](C2)C3=O 587417158 JKSHXMPWSJXZIB-YADARESESA-N 447.284 4.964 0 1 IJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CC(C)(C)Cc2[nH]c(C(=O)OCC)c(C)c21 587483422 MHOYPFIROMUOOR-VWLOTQADSA-N 425.525 4.991 0 1 IJAF O=C(O)CC[C@@]1(c2ccc(F)c(Cl)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587558127 QGGRAAMWPJRAOJ-OFNKIYASSA-N 442.826 4.907 0 1 IJAF CCOC(=O)[C@@H]1CC[C@H](c2ccccc2)[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587593441 DFWNFTYFBJUOLA-RKDUSPMCSA-N 444.483 4.850 0 1 IJAF O=C(O)c1cccc2c1[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1-2 587609234 NSHUEQKQTOUMKW-HOFKKMOUSA-N 436.419 4.976 0 1 IJAF COc1ccc2c(c1)OC1=C[C@]3(C=CC1=N2)N[C@@H](C)Cc1cc(Br)c(F)cc13 587798331 UTLBSFZATCXYCQ-YTEVENLXSA-N 441.300 4.945 0 1 IJAF COc1ccc2c(c1)[C@](C)(c1c(Br)cnn1C)N(Cc1ccc(F)cc1)CC2 963299962 BWZARVBJZZKDJJ-JOCHJYFZSA-N 444.348 4.652 0 1 IJAF [C-]#[N+]c1ccc(CCc2ccc3c(-c4ccc(OC)cc4F)cc(C(N)=O)nc3c2)cn1 1772639991 YVVYXOQGXOJEMV-UHFFFAOYSA-N 426.451 4.879 0 1 IJAF COc1cc(CC(=O)Nc2ccc3oc(-c4ccccc4F)nc3c2)cc(OC)c1OC 1857600975 VHZZHHNFSVXMLT-UHFFFAOYSA-N 436.439 4.841 0 1 IJAF CCN(CC)Cc1ccc(-c2cnc3ccc(-c4cccc([S@](C)=O)c4)nn23)cc1F 1857620140 UXPSDKISZWICRI-HKBQPEDESA-N 436.556 4.782 0 1 IJAF O=C1C[N@]2C(Cl)(Cl)[C@@]2(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F 1857623503 OUFFKFFCHBPRPT-QUGAMOGWSA-N 435.660 4.940 0 1 IJAF COc1ccc2nc3n(c(=O)c2c1)-c1cc2ccccc2cc1C(=O)N[C@H]3Cc1ccccc1 61921349 STWYZUMJQANYOH-DEOSSOPVSA-N 447.494 4.575 0 3 IJAF Cc1ccc(-c2cc3nc(-c4ccco4)cc(N4CCN(Cc5ccoc5)CC4)n3n2)cc1 95567433 DJLHRZNYEFTLQE-UHFFFAOYSA-N 439.519 4.880 0 3 IJAF O=C(Nc1ccc2c(c1)OCO2)O[C@@H]1C[C@H]2C[C@H]1[C@H]1CCCCN1[C@H]2Cc1ccccc1 203468120 SMDFJNMPXVFUES-UOWZYWDASA-N 434.536 4.838 0 3 IJAF CCOc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2ccc(F)cc2)cc1 766996 KIXGVLLQDUBGLQ-UKILVPOCSA-N 432.495 4.675 0 1 IJAF CCOc1ccc(-c2onc(-c3ccc(F)cc3)c2C(=O)N[C@H](CO)[C@@H](C)CC)cc1 773507 FSUBXDMHNCNTKS-MGPUTAFESA-N 426.488 4.683 0 1 IJAF CC(C)CCN1CC(=O)N2C[C@H](c3ccc(Cl)cc3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2138239 CERDYJKHTQAUCM-FQRUVTKNSA-N 449.982 4.899 0 1 IJAF biogenic C[C@@H](NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccccc1)c1ccc(F)cc1 4044357 OCYFBGFKMAGNHH-HGMMTPDKSA-N 431.511 4.861 0 1 IJAF CC(=O)c1cccc(O)c1NC(=O)c1ccc2nc(NC(=O)OC(C)(C)C)sc2c1 13533847 RCTAXOKPKVKECI-UHFFFAOYSA-N 427.482 4.804 0 1 IJAF O=C1CCCC[C@@H]2[C@H](CCN2C(=O)CCCc2ccc(F)cc2)N1Cc1ccccc1F 19713860 CZGPAQUEFSWNLN-RPWUZVMVSA-N 440.534 4.860 0 1 IJAF CN(CCc1ccccn1)C(=O)Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12 28119530 FBQNFDCPJWAUEN-UHFFFAOYSA-N 439.346 4.947 0 1 IJAF COc1cc(COc2cccc(OCc3ccc4ccccc4n3)c2)cc(-c2nnn[nH]2)c1 28220651 HFGOVEVZKVGHAL-UHFFFAOYSA-N 439.475 4.582 0 1 IJAF CC(C)OC(=O)[C@@H]1[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2C 58503193 VQGZQBKAHKWBNQ-BJESRGMDSA-N 429.507 4.874 0 1 IJAF COc1ccccc1CCNC(=O)c1cnc(N2C[C@H](C)C[C@@H](C)C2)nc1-c1ccccc1 82133963 KKVXULSIXCHZMD-WOJBJXKFSA-N 444.579 4.607 0 1 IJAF Fc1ccccc1CCNc1ncnc2c1nc(-c1cccs1)n2CCc1ccccn1 82180857 TZPXPFZLXKKZFF-UHFFFAOYSA-N 444.539 4.986 0 1 IJAF CO[C@]12C(=O)c3cc(CC=C(C)C)c(O)cc3O[C@@H]1Oc1cc(CC=C(C)C)c(O)cc12 85999742 KVQIPCTVVHPXEU-CLJLJLNGSA-N 436.504 4.951 0 1 IJAF biogenic N[C@@H]1CCc2ccc(OCCNC(=O)CC3CC3)cc2[C@H]1Cc1ccc(Cl)c(Cl)c1 88260734 QAZDEMPMURASQS-NFBKMPQASA-N 447.406 4.888 0 1 IJAF Cc1nc2ccccc2c(N2CC3(CCOCC3)c3ccc(N4CCOCC4)cc32)c1C 95555846 RGAVJFDTYUBJAZ-UHFFFAOYSA-N 429.564 4.888 0 1 IJAF CCCCCn1cc(C(=O)NC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)c(=O)c2c(C)nn(C)c21 95594329 JGJAHDJMUVNSEP-WNPZUFKQSA-N 438.616 4.712 0 1 IJAF COc1ccc(-c2ccc3c(N)c(C(=O)Nc4ccc(OC)c(OC)c4)sc3n2)cc1 103248486 QUJJLEZTJRXYLU-UHFFFAOYSA-N 435.505 4.824 0 1 IJAF COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@H](OCc3ccccc3)C2)cc1OC 142463624 SRABGMDKXZDXFJ-ISJGIBHGSA-N 439.596 4.865 0 1 IJAF C[C@@H](CCC(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 169373490 DFWCSGAJNBBVMR-WORQTWMFSA-N 446.628 4.891 0 1 IJAF O=C(Oc1ccccc1)N1CCC(N(C(=O)c2ccc(-c3cnco3)cc2)C2CC2)CC1 223645088 QTIVBEBFRTZVDF-UHFFFAOYSA-N 431.492 4.610 0 1 IJAF COc1c(CC=C(C)C)c2c(c3c1C(=O)[C@H](c1ccc(O)cc1)C(=O)O3)C=CC(C)(C)O2 238757925 GMFJNTZLGYTSQF-IBGZPJMESA-N 434.488 4.979 0 1 IJAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)cc1 586941678 VCLDTBSECVZNQJ-SREVYHEPSA-N 429.851 4.634 0 1 IJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)C[C@@H](N1C(=O)c2ccccc2C1=O)CCC3 587105203 SMAQKQGJVUIUCD-INIZCTEOSA-N 444.490 4.990 0 1 IJAF COc1ccc(C(=O)c2ccccc2-c2nc3c(Br)ccnc3[nH]2)cc1F 587144199 JCFQJHWGLULMLB-UHFFFAOYSA-N 426.245 4.766 0 1 IJAF COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)c1 587147579 USMQKSAQBVGPRX-UHFFFAOYSA-N 432.333 4.503 0 1 IJAF COc1ccc(-c2nc3ccc(Br)cc3[nH]2)c(I)c1 587178895 NSHURUUJOCBMAW-UHFFFAOYSA-N 429.055 4.606 0 1 IJAF COc1cc2nc([C@H](C)N(C)C(=O)OCC3c4ccccc4-c4ccccc43)[nH]c2cn1 587199908 PVLJZDDBJCEYLP-HNNXBMFYSA-N 428.492 4.908 0 1 IJAF Cn1ccc([C@]2(c3ccc(F)cc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)n1 587332708 JRPZVDPTFAXEBR-ZCYQVOJMSA-N 432.426 4.707 0 1 IJAF CCC[C@]1([C@H](Cc2cccc(OC)c2)C(=O)OCC)CC(=O)c2cc(C)cc(N)c2O1 587403770 QOMUNJSYAQDWOQ-CJFMBICVSA-N 425.525 4.512 0 1 IJAF COC(=O)c1ccccc1[C@]1(c2ccc(O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587521242 BOANQNIZZDAOSZ-HHHXNRCGSA-N 428.484 4.967 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(Br)c(Cl)n1 587542162 XKMXXUKQORJMGC-CRAIPNDOSA-N 432.657 4.906 0 1 IJAF O=C(Oc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1)c1cccnc1 587586292 KCTCQSLGAJDYJW-WIOPSUGQSA-N 439.423 4.709 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)N(c1ccccc1)c1ccccc12 587586627 JAMBMCITTKMAOX-HOFKKMOUSA-N 435.435 4.928 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12[C@H]1CC[C@H]2CN(Cc2ccccc2)C1 587598606 XJTPNZZFFIUNMH-MZLICYQSSA-N 427.500 4.635 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(CC(F)(F)F)nc2C2CC2)N1 587708792 DNGQKLRIPDYPGQ-XLFHBGCDSA-N 432.259 4.848 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(C(=O)O)cc2)(C(F)(F)F)N1 587709153 ITPGCDWUXUNISC-XYZCENFISA-N 432.211 4.627 0 1 IJAF CC(=O)[C@@]1(c2cccc(C(F)(F)F)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587710665 HADDRRHQOGHOQA-YPMLDQLKSA-N 430.239 4.974 0 1 IJAF CC(=O)[C@@]1(c2ccc(C(F)(F)F)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587712937 MEDTXXOYWQLSEC-YPMLDQLKSA-N 430.239 4.974 0 1 IJAF CCOC(=O)C[C@]1(c2ccc(F)cc2F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587724242 GIFDHHQALLWISI-PRWKNARSSA-N 442.275 4.597 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCC=C2I)N1 587735028 UOJAREFSAHEYQS-BJOHPYRUSA-N 436.106 4.821 0 1 IJAF COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1CN1CCCC1 587768813 WIPKGXNQVSYWJH-RCDICMHDSA-N 433.365 4.816 0 1 IJAF Fc1ccc2c(c1)C[C@@H]1CCCN1[C@@H]2c1cnc(N2CCN(c3ccccc3)CC2)s1 963090244 IJOJWJMPAFYYGD-URXFXBBRSA-N 434.584 4.719 0 1 IJAF Fc1cccc2c1[C@](CN1CCN(c3ccccc3)CC1)(c1ccccc1)N1CCC[C@H]1C2 963097444 FHSKDOJLFNMDCP-WNJJXGMVSA-N 441.594 4.912 0 1 IJAF Cc1nn(C)cc1-c1nn(-c2ccccc2F)cc1[C@H]1c2ccc(F)cc2C[C@@H]2CCCN21 963105087 IVGUPBHMXVBKQG-AFMDSPMNSA-N 445.517 4.969 0 1 IJAF Cc1ccc(C[C@@H]2C(=O)Nc3cc(Cl)ccc3C(=O)N2Cc2ccc(C(=O)O)cc2)cc1 1857763231 XJGZLTXWWKYEBL-JOCHJYFZSA-N 448.906 4.552 0 1 IJAF COc1ccccc1C(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)NC2CCCC2)C[C@@H]1C(C)C 2356854248 RNBAUQXCTILPKY-SXWKCWPCSA-N 426.601 4.729 0 1 IJAF O=S(=O)(c1cccs1)N1CCCc2nc(-c3ccc(Br)cc3)ccc21 199724814 RBFKOXPWQVSWSG-UHFFFAOYSA-N 435.368 4.714 0 3 IJAF O=C(NCc1ccccc1Br)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccccc1 766975 DYICCCLNOTUXLB-RBBKRZOGSA-N 435.321 4.857 0 1 IJAF CCCCc1nc2cccc(CO)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 1551899 RHWLMJVCTQINJS-UHFFFAOYSA-N 438.535 4.767 0 1 IJAF COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc(Cl)cn4)cc3n2)cc1 2493535 WHORLLQQOYZIOI-UHFFFAOYSA-N 447.804 4.724 0 1 IJAF COc1ccc2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)C(C(=O)OC(C)(C)C)=C2 13553842 BYPMVGMQXMNAAY-OAQYLSRUSA-N 428.481 4.580 0 1 IJAF C[C@]12CC[C@@H]3[C@@H](CC[C@@H]4NC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)N1CCCc2ccccc21 26955175 RRUPVLIBPJJDSA-NOLSPYKQSA-N 432.608 4.879 0 1 IJAF O=C(Nc1ccccc1NC(=O)C1=CCCCC1)OCC1CCN(c2ccncc2)CC1 28525672 XIZFKNFDOQACCP-UHFFFAOYSA-N 434.540 4.986 0 1 IJAF COCCOc1cc2ncnc(-c3c[nH]c4cc(F)c(Cl)cc34)c2cc1OCCOC 40406948 RCJMJDAEVZYXLD-UHFFFAOYSA-N 445.878 4.621 0 1 IJAF COc1cc(Cl)c(-c2c(C)nn3c(NCCNCC(F)F)cc(C)nc23)c(Cl)c1 71405027 WMZIEOXBMBZGQD-UHFFFAOYSA-N 444.313 4.595 0 1 IJAF CCN1CC(Cl)=C(c2cn(S(=O)(=O)c3cccc(Cl)c3)c3ccc(F)cc23)C1 72177551 FZOAPXFMRHTPOV-UHFFFAOYSA-N 439.339 4.956 0 1 IJAF Cn1cc(-c2ccc(CN3C(=O)[C@]4(CCN(C5CCCC5)C4)c4ccccc43)c(F)c2)cn1 95591857 FYCQECDOZNORPN-MHZLTWQESA-N 444.554 4.659 0 1 IJAF CC[C@H](C(=O)O)N1Cc2sc(-c3ccc(/C=C/c4ccccc4)cc3)cc2S1(=O)=O 95601445 SYQPMBRDBYNLMZ-CSHXORCISA-N 439.558 4.953 0 1 IJAF COc1ccc2c3c1O[C@@H]1[C@H]4OC[C@@]4(CCCCc4ccccc4)C[C@@H]4[C@H](C2)N(C)CC[C@@]341 100756427 CQYVRVJVDCTZCD-BBZHWSBISA-N 445.603 4.772 0 1 IJAF CC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)c1ccco1)C12CC3CC(CC(C3)C1)C2 144322336 ONONHWUDSLDMTH-OMQIJLIKSA-N 435.568 4.742 0 1 IJAF C[C@H](NC(=O)C1CCC1)c1ccc(O[C@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1 169709489 MVJUAZJKGNFEOZ-KXBFYZLASA-N 433.474 4.735 0 1 IJAF O=C(Nc1cc(C(=O)NC2CCCCC2)c2[nH]ncc2c1)c1ccccc1C(F)(F)F 207727371 KPZLVCYOJRAIMO-UHFFFAOYSA-N 430.430 4.897 0 1 IJAF N[C@H](CNc1nc(-c2ccncc2F)nc2c(-c3ccc[nH]3)csc12)Cc1ccccc1 223670874 QTOVFONOFZBOGO-INIZCTEOSA-N 444.539 4.869 0 1 IJAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@]1(O)[C@H]2C 257547891 SYYHBUHOUUETMI-NRHUBDNXSA-N 430.629 4.829 0 1 IJAF CC(C)(C)NC(=O)[C@@H](c1cncnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1 473091700 RGTAGKJDOAAYRH-OAQYLSRUSA-N 434.540 4.670 0 1 IJAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(F)c(F)cc3[nH]2)C[C@H](C)O1 586967550 AOYMYMHKLDLNKX-STQMWFEESA-N 441.507 4.690 0 1 IJAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc(C)cc(C)c4[nH]3)ccc2s1 587034111 PACPOYQGCRCQJD-UHFFFAOYSA-N 437.521 4.726 0 1 IJAF CCOC(=O)c1ccc(NC(=O)Cc2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1 587103338 FMXAUBLKAIRLKG-UHFFFAOYSA-N 436.467 4.804 0 1 IJAF CN(CCc1nc2cc3c(cc2[nH]1)OCO3)C(=O)OCC1c2ccccc2-c2ccccc21 587194440 SYFJGPZGCFCOKO-UHFFFAOYSA-N 441.487 4.715 0 1 IJAF Ic1cccc2[nH]c(-c3ccc(CNCc4ccco4)cc3)nc12 587232338 PVIOHGPUQBQZHR-UHFFFAOYSA-N 429.261 4.717 0 1 IJAF O=C(O)/C=C/C1=COc2ccccc2[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587356437 JVAZYRHCIDOCKC-IKULJAJTSA-N 444.414 4.703 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1cc(OC)c(OC)cc1OCc1ccccc1)[C@@H](C2)C3=O 587441704 GZKOTQGJYLIDQK-AFMDSPMNSA-N 432.472 4.780 0 1 IJAF COC(=O)c1ccnc([C@@H]2CCCC[C@@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)c1 587585846 GYCQYOOGRMKYQA-HBTLOVQCSA-N 445.471 4.632 0 1 IJAF Cc1cncc(Oc2cccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2)n1 587586860 KPEBSDBNAKLIIV-WIOPSUGQSA-N 426.428 4.986 0 1 IJAF CCOC(=O)C[C@@]1(c2ccc(Cl)s2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587614243 RLRJGNZSVUXOCA-KNQAVFIVSA-N 444.892 4.917 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(CCN(C)C)c3ccccc23)N1 587759513 UGXPFMIDHXZTOC-RCDICMHDSA-N 430.365 4.728 0 1 IJAF COc1cccc(-c2ncc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cn2)c1 587775535 RLHXMXVYMBRMBL-ODXCJYRJSA-N 428.305 4.677 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(Oc3ncccn3)cc2)N1 587775589 SDSHKUMSQMQMOZ-ASSNKEHSSA-N 428.305 4.968 0 1 IJAF CCOC(=O)c1[nH]c2c(c1C)[C@@]1(CCC2)N[C@H](C)Cc2cc(Br)c(F)cc21 587788752 AAKSJPGVUIJFMT-FIKIJFGZSA-N 435.337 4.516 0 1 IJAF COCCCOc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OC 587792831 LPABMGDBZJLXLX-YEJXKQKISA-N 438.337 4.636 0 1 IJAF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OC(=O)C1CC1 587811401 ZXLJFHJKICAOHL-PRWKNARSSA-N 434.305 4.536 0 1 IJAF CCn1ncc(-c2cc(C(F)(F)F)nc(-n3nc4cc3Oc3ccc(F)cc3-4)n2)c1C 587874312 UPZHOCPGKGRYRX-UHFFFAOYSA-N 430.365 4.785 0 1 IJAF COc1ccccc1C[C@H]1c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963903944 LKUHZZCTVXIYEQ-CTNGQTDRSA-N 425.525 4.924 0 1 IJAF CC1=C[C@H](CNC(=O)CCCC(=O)O)[C@@H](C(C)C)C[C@@H]1Cc1nc2ccc(C)cc2[nH]1 2356286744 ONASJRWLKJIACJ-VAMGGRTRSA-N 425.573 4.640 0 1 IJAF COC(=O)C[C@H](C)CC[C@]1(C)[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)C(C)=CCC[C@H]12 2356762357 UONHTCLFKUIIEE-IXEXIKQPSA-N 436.589 4.848 0 1 IJAF CC(=CCCC1=C[C@H](O)OC1=O)CCC=C(C)CCC[C@@H](C)C[C@@]1(O)C=C(C)C(=O)O1 2356793118 HBBOOIVUWYWXEF-QNIAMRLHSA-N 432.557 4.629 0 1 IJAF O=C(N[C@H]1CCCC[C@@H]1O)c1c(-c2ccccc2F)noc1-c1ccc(F)cc1Cl 775009 FGZYFRKPCDHXDZ-ROUUACIJSA-N 432.854 4.974 0 1 IJAF O=C(NCCOCCO)c1c(-c2ccccc2Cl)noc1-c1cccc2ccccc12 2482085 SNUIXGMOVKZUCQ-UHFFFAOYSA-N 436.895 4.554 0 1 IJAF CCOc1cc2c(cc1OC(C)=O)C(=O)CC[C@H]1[C@@H]3CC[C@H](OC(C)=O)[C@@]3(C)CC[C@@H]21 26478885 POGDKUSBXXONQZ-MNWJQDMVSA-N 428.525 4.829 0 1 IJAF O=c1cc(C(F)(F)F)c2c3c(ccc2[nH]1)N(CC(F)(F)F)[C@H](Cc1ccccc1)CO3 28953803 OZCWLRIIYUZOSU-CYBMUJFWSA-N 442.359 4.919 0 1 IJAF CC(C)=CCCc1c(-c2ccc(OCc3ccccc3)cc2)[nH]c2cc(C(=O)O)nn2c1=O 34820316 OWTIRLNTNVEHFC-UHFFFAOYSA-N 443.503 4.866 0 1 IJAF COc1cc(NC(=O)c2cc3ccc(OCc4ccccc4)cc3oc2=O)cc(OC)c1 40892849 IOMBASOJMPWCSJ-UHFFFAOYSA-N 431.444 4.642 0 1 IJAF COC(=O)c1nn(-c2ccc(C(C)C)cc2)c(=O)c(Oc2ccc(OC)cc2)c1Cl 73403154 HCXNDGUEOFYEOX-UHFFFAOYSA-N 428.872 4.597 0 1 IJAF COc1ccc(-c2cnc(-c3cnc(N4CCOCC4)nc3-c3ccc(F)cc3)s2)cc1 82164520 YXTBCQWTDIFYMW-UHFFFAOYSA-N 448.523 4.918 0 1 IJAF CCN(CC)C(=O)c1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1 103177421 GPQIBYPHUDMSPA-UHFFFAOYSA-N 426.521 4.641 0 1 IJAF COc1cc(OC)c([C@H]2[C@H](C)O[C@@H](c3cc(OC)c(OC)cc3OC)[C@@H]2C)cc1OC 135769596 XCWBENSTFQIQNV-SVHKRRBISA-N 432.513 4.618 0 1 IJAF CC(C)=CC[C@H](O)[C@@H](C)[C@H]1CC[C@@H]([C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO 147380194 DHWZSBLVIGYVMQ-CNXJXGGASA-N 432.645 4.821 0 1 IJAF COc1cccc(C[C@H](N)CNc2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)c1 223674028 GMSFZHCADVBJDY-SFHVURJKSA-N 445.592 4.623 0 1 IJAF CNC(=O)c1cc(-c2cc(F)c3ncc(Cc4ccc5ncccc5c4)n3c2)ccc1F 473124844 PUNMOMPUTCNIOA-UHFFFAOYSA-N 428.442 4.778 0 1 IJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@]45CCC[C@@H]4[C@H]4CC[C@H]5C4)[nH]c3c2)cc1 586890171 NLRKHTGYZJQAKI-ZXOZAEASSA-N 437.565 4.840 0 1 IJAF CC(C)(C)OC(=O)N(Cc1nc2cc(Br)cc(Cl)c2[nH]1)C[C@H]1CCCO1 587196087 OVPPANCYQBGBJL-GFCCVEGCSA-N 444.757 4.895 0 1 IJAF CN1C(=O)[C@H](c2cc3c4c(cccc4n2)CC3)C(=O)[C@@H]2c3c[nH]c4cccc(c34)C[C@H]2C1(C)C 587211374 FAKLUJNIFHGPAA-WGURPXDASA-N 449.554 4.674 0 1 IJAF COc1ccc([C@@]2(c3ccccc3C(=O)O)CC(=O)c3cc(C)cc(N)c3O2)cc1Cl 587374143 GYZYLDHBHSPMNX-XMMPIXPASA-N 437.879 4.846 0 1 IJAF COc1cc2c3c(c1)O[C@H](C1(COc4ccccc4Br)CCC1)[C@@H](C2)C3=O 587413288 MMEYEYVLKRKQKO-BTYIYWSLSA-N 429.310 4.823 0 1 IJAF Nc1ccccc1C(=O)OC[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587510547 LJFBLVOAPPZMLW-MHZLTWQESA-N 427.500 4.865 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc2c(cc1Br)OCO2 587539611 FRXMKQRKELQZSP-GHTZIAJQSA-N 441.233 4.586 0 1 IJAF Cc1nn(C)c(C)c1[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587584026 YNELNZGUSBPQBR-BVAGGSTKSA-N 426.472 4.648 0 1 IJAF CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1C[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587588449 QQDVVLAWYWZAGW-HEQWUDFDSA-N 437.492 4.512 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CC3(CC(NC(=O)OC(C)(C)C)C3)C2)N1 587745752 GMSJXFIYEVUQEJ-BVVSKGPKSA-N 439.369 4.785 0 1 IJAF COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1CN1CCCC1 587766955 PIWMOYWDGZYJOU-FPTDNZKUSA-N 433.365 4.816 0 1 IJAF CCOC(=O)CC[C@@]1(c2cccc(C=O)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587800745 YUBSIWFMTQFXAE-FPTDNZKUSA-N 448.332 4.522 0 1 IJAF CCCCOC(=O)C1=C[C@@]2(CC(C)(C)O1)N[C@H](C)Cc1ccc(F)c(Br)c12 587833733 OUHNHCLKAJCONY-ASSNKEHSSA-N 440.353 4.744 0 1 IJAF O=C(OCc1ccccc1)SCCCCCCNC(=O)c1cc(-c2ccncc2)[nH]n1 653688517 GIQUAOTUDJYAFW-UHFFFAOYSA-N 438.553 4.832 0 1 IJAF CCOC(=O)CC[C@@]1(c2ccc(SC)cc2Cl)NCCc2c1c(C(C)C)nn2C 962922179 VRQILLJOUDKXQG-QFIPXVFZSA-N 436.021 4.651 0 1 IJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc3ccc(C)cc3nc2N2CCOCC2)N1 962949251 LBSJTNNELIHWIH-NIYFSFCBSA-N 426.564 4.875 0 1 IJAF CCCCCc1ccc([C@@]2([C@@H]3CCC[C@H]3C(=O)O)NCCc3nc4ccccn4c32)cc1 962984742 NQOBSVNHBNSYMB-LOYIFYEOSA-N 431.580 4.957 0 1 IJAF C[C@@H]1c2ccccc2CCN1C[C@@H](O)COc1cccc(-c2ccc3ncn(C)c3c2)c1 1772654563 URWSWKIVWZXQQQ-AUSIDOKSSA-N 427.548 4.599 0 1 IJAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N3CCCC3)cc21 1857575094 HCHMABICBOFYLV-UHFFFAOYSA-N 425.532 4.576 0 1 IJAF Cc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C3CCCC3)[C@@H]2c2ccc(F)cc2)c1 1857604342 MLTXMMPCYMQREL-GOTSBHOMSA-N 446.526 4.637 0 1 IJAF CC=C(C)C(=O)O[C@@H]1C=C(C)CCC=C(C)C[C@@H]2OC(=O)[C@](C)(OC(=O)C(C)=CC)[C@H]21 2356751162 MPNMAUIFXAJHFI-IZZGNVEXSA-N 430.541 4.751 0 1 IJAF O=C(N[C@H]1CCCc2ccccc21)C1CCN(C(=O)c2sccc2-n2cccc2)CC1 6577484 YPJGUJIGDCUKPC-NRFANRHFSA-N 433.577 4.585 0 3 IJAF CCOc1ccccc1C1=NO[C@H](c2ccsc2)[C@@H]1C(=O)NCCc1ccc(F)cc1 4153264 IKCVEQVFFZGWOQ-FYYLOGMGSA-N 438.524 4.737 0 1 IJAF CCOC(=O)OC[C@H]1O[C@@H](c2ccccc2)C=C[C@@H]1Oc1ccc2oc(=O)cc(C)c2c1 8019241 SPJFYKLOOCXPLT-AKIFATBCSA-N 436.460 4.718 0 1 IJAF CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](C[C@H]5CCCC[C@@]54C(C)=O)[C@@H]3CC(=O)[C@@]2(O)C1 8035496 DMAXEADUOQCSHM-QWCAXILQSA-N 444.612 4.630 0 1 IJAF C[C@H](C(=O)NCCc1ccccc1)[C@@H]1Sc2ccccc2N(Cc2ccccc2F)C1=O 20237414 FCZKENHPQFDNAN-UUOWRZLLSA-N 448.563 4.828 0 1 IJAF CCCCOc1ccc(S(=O)(=O)N(Cc2cncn2C)[C@@H](C)C2CCCCC2)cc1 26270739 ISUJLIOOMHPQBJ-IBGZPJMESA-N 433.618 4.759 0 1 IJAF Cc1c(C(=O)NCCOc2ccc(F)cc2)cnc2c(-c3ccc(C(C)C)cc3)cnn12 40949834 OBELDXAPABKCRQ-UHFFFAOYSA-N 432.499 4.776 0 1 IJAF COc1c(F)c(F)cc2c(=O)c(-c3nnc(Nc4ccccc4)s3)cn(C3CC3)c12 64560740 TUXLIOCVXPEBBB-UHFFFAOYSA-N 426.448 4.885 0 1 IJAF Clc1cccc2c(-c3nc(CN4CCOCC4)cs3)cn(CC3CCOCC3)c12 71329213 SFFGSZNSIIPKNU-UHFFFAOYSA-N 431.989 4.677 0 1 IJAF Fc1cnc(Nc2ccc(N3CCOCC3)cc2)cc1-c1ccn(Cc2ccccc2)n1 71410438 BTLMRIGOLIXLEA-UHFFFAOYSA-N 429.499 4.713 0 1 IJAF COc1cc2nc(N(C)C[C@@H](O)c3ccccc3)nc(NCCC(C)(C)C)c2cc1OC 82129429 IKSXNXIQHWTUQV-HXUWFJFHSA-N 438.572 4.665 0 1 IJAF O=C(Nc1ccc(Cl)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2CC1CCCC1 95893443 IRHQHVPJGSHBFU-YTFSRNRJSA-N 425.960 4.711 0 1 IJAF CO[C@]12C[C@@H](C)CN[C@@H]1[C@@H](C)[C@H]1[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](N)CC[C@]5(C)[C@H]4CC[C@@]31C)O2 137921299 CZUMLLIFTGQZSZ-BMKNBWHNSA-N 444.704 4.958 0 1 IJAF COc1ccc(Oc2nc(NC[C@H]3CC[C@H]4C[C@H]3C4(C)C)nc(N3CC=CCC3)n2)cc1 299884395 SYPIBTNCPOKLAM-LVCYWYKZSA-N 435.572 4.923 0 1 IJAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2cc(C(F)(F)F)ccc2[nH]1 587000748 UIINURYESXPOCZ-UHFFFAOYSA-N 425.160 4.823 0 1 IJAF Clc1ccc(Br)nc1-c1nc2ccc(I)cc2[nH]1 587005349 UVKFWRZZYRGZEE-UHFFFAOYSA-N 434.462 4.645 0 1 IJAF O=C1CSc2ccc(-c3nc4cc(OC(F)(F)F)cc(Br)c4[nH]3)cc2N1 587044194 RNYGURBQRJZXNJ-UHFFFAOYSA-N 444.232 4.935 0 1 IJAF COCCN1C(=O)CC[C@H](c2nc3cnc4ccccc4c3[nH]2)[C@H]1c1ccccc1Cl 587063417 UYLYDJKAZOMVCV-GAJHUEQPSA-N 434.927 4.858 0 1 IJAF Cc1csc([C@](O)(Cc2nc3cc(Br)cc(Cl)c3[nH]2)C(F)(F)F)n1 587094672 SIZRJPXTOXXKRW-CYBMUJFWSA-N 440.672 4.736 0 1 IJAF FC(F)(F)c1n[nH]c(C(F)(F)F)c1-c1nc2cccc(I)c2[nH]1 587120872 YDJWTYJOFZGASX-UHFFFAOYSA-N 446.092 4.595 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1scc(Br)c1Br)[C@@H](C2)C3=O 587453524 SYLCRXZWPSDGJH-RMLUDKJBSA-N 430.117 4.770 0 1 IJAF Cc1cc(O)c2c(c1)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1cccc(O)c1C2=O 587532665 MURNHUJJIDLZBD-HHHXNRCGSA-N 426.468 4.738 0 1 IJAF CCOC(=O)Nc1snc(C)c1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587616525 DIDQQMSNNRZGQP-HTAPYJJXSA-N 440.477 4.603 0 1 IJAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1nc2cc3c(cc2s1)OCO3 587656932 MMRCAPBPNKDMIX-UHFFFAOYSA-N 435.411 4.669 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc[nH]2)(c2cc(Cl)ccc2N)N1 587695971 KHWBMYJDEHBSKI-GIPWTMENSA-N 434.740 4.978 0 1 IJAF CCn1cc([C@@]2(c3ccccc3)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1 587763246 IJVFDXMAVLMYMP-PEBXRYMYSA-N 428.349 4.939 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@H]2CCN(C(=O)OC(C)(C)C)C2)N1 587763505 ZSBUVJJWBXVSHS-TUXXCZFBSA-N 427.358 4.595 0 1 IJAF COc1ccc([C@]2(CCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)c1 587811945 YAVGXJCOBZBUPY-ASSNKEHSSA-N 436.321 4.548 0 1 IJAF Cc1c([C@]2(C)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)sc2ncnn12 961781353 XGWJAENJIYFYPB-QHCPKHFHSA-N 439.585 4.514 0 1 IJAF Cc1c(F)ccc2c1[C@@]1(C=C3CC[C@H]4[C@@H]5C[C@H](O)[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC1)NCC2 962296347 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CC[C@H](C(=O)OC[C@]1(CO)C/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)O1)c1ccccc1 40914658 QDVZQBVBVALMRW-ZBVVHHPNSA-N 448.437 4.504 0 1 IJAF CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(I)ccc21 58581842 HSDFFHIZEGNLSD-LJQANCHMSA-N 425.285 4.546 0 1 IJAF O=C(C1CCCCC1)N1CC(=O)N2CCc3c(n(Cc4ccccc4)c4ccccc34)[C@H]2C1 73169272 FAFHLMBGKBSYRC-RUZDIDTESA-N 441.575 4.538 0 1 IJAF COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)C5=C[C@H]34)[C@@H](C)C2)c1 82051242 VREHRSWIYVJCHM-DZQVUDGASA-N 438.612 4.520 0 1 IJAF Cc1ccccc1S(=O)(=O)N1[C@H](C(C)(C)C)C[C@@H](C(=O)O)[C@@H]1c1ccc(Cl)cc1 169326660 MWHMRNQLNHVBSC-HOJAQTOUSA-N 435.973 4.900 0 1 IJAF COc1ccccc1[C@H]1[C@H](C(=O)CC(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169694977 XCMNERNWDVDWIX-GOTSBHOMSA-N 446.503 4.629 0 1 IJAF CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2=C3[C@H](O)[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 255275831 WHUHGDKCTXRPAK-GPOYPAKQSA-N 446.672 4.611 0 1 IJAF O=C(O)c1cc(C(F)(F)F)nc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)n1 473088510 IMUYWPKNDWWTQI-CNDDSTCGSA-N 445.363 4.842 0 1 IJAF O=C1C[C@@H](Cc2nc3c(F)c(F)c(F)c(F)c3[nH]2)c2c(Br)cccc2O1 587004316 SVKSEKLGJVXKJR-ZCFIWIBFSA-N 429.167 4.517 0 1 IJAF Cc1ccc2c3c(cc(C[C@@H]4COCCN4C(=O)OC(C)(C)C)nc13)-c1ccccc1C2=O 587097129 LOLKNKSGCQBJCU-GOSISDBHSA-N 444.531 4.933 0 1 IJAF COC(=O)CCCCCCCCC(=O)c1c(CO)oc2cc(Br)cnc12 587272823 CFNMAVXWRZVKHE-UHFFFAOYSA-N 426.307 4.559 0 1 IJAF C[C@]1(c2c(F)ccc(F)c2C(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587328568 BNHOBINWFQUBQJ-XXBNENTESA-N 428.362 4.782 0 1 IJAF CC(C)Cn1cc([C@@]2(C(F)F)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cn1 587331136 PIBFSXPRIOXKJT-NZQKXSOJSA-N 430.426 4.903 0 1 IJAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)C[C@H](C(=O)O)[C@H](C(=O)O)[C@H]3C)c1 587366729 QEMYWVIMRGDHCC-RNRVQEDPSA-N 431.444 4.718 0 1 IJAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)C[C@H](C(=O)O)[C@H](C(=O)O)[C@@H]3C)c1 587366733 QEMYWVIMRGDHCC-XGINMYPSSA-N 431.444 4.718 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)CC1(CCC(C(=O)O)(c3ccc(Br)cc3)CC1)O2 587370220 CKNZYZZZQMPDHP-UHFFFAOYSA-N 444.325 4.640 0 1 IJAF CCOC(=O)CC[C@@]1(c2ccc(Br)cc2)CC(=O)c2cc(C)cc(N)c2O1 587371221 JLSNFHDCHIILEF-NRFANRHFSA-N 432.314 4.544 0 1 IJAF COc1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1OCC(F)F 587558967 YNSMPRYBJNBXND-CVDCTZTESA-N 428.387 4.748 0 1 IJAF COc1ccc(-n2ncc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2C)cc1 587582973 SETUEYLNHZFQTA-RCZVLFRGSA-N 428.444 4.598 0 1 IJAF O=C1CCC(=O)N1c1c(-c2ccccc2Cl)[nH]c2c1c(Br)cc1n[nH]cc12 587621918 OZQHLYFZTWDJSP-UHFFFAOYSA-N 443.688 4.781 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)c2ccc(O)cc2)(C(F)(F)F)N1 587707017 RZHLAZQUKURLEV-MLCYQJTMSA-N 446.238 4.859 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2C(c2ccc(N)cc2)(c2ccc(N)cc2)N1 587748163 VIYZDGOABWKNQB-ZDUSSCGKSA-N 426.333 4.579 0 1 IJAF COc1ccc(OC)c2sc(-n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)nc12 587869198 BVVJZDVEVPRDAE-UHFFFAOYSA-N 436.415 4.589 0 1 IJAF COc1ccc(C(=O)N2N=C(c3ccc(C)c(F)c3)C[C@@]2(O)c2ccc(C)cc2)cc1F 653792925 FDEYJSFDKBPWRP-RUZDIDTESA-N 436.458 4.686 0 1 IJAF COc1ccc(-c2cccc([C@@H]3N[C@@H](C(=O)O)Cc4cc(OC(F)(F)F)ccc43)c2)cc1 962628855 FZGXEZDOMKFDNO-YADHBBJMSA-N 443.421 4.949 0 1 IJAF CCCCC[C@]1(c2ncco2)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963137041 HOWNSRWGBOVWQN-AREMUKBSSA-N 449.551 4.796 0 1 IJAF COC(=O)c1cc([C@@]2(C3CC3)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c[nH]1 963833328 VMCKDLKJMNSBRW-HHHXNRCGSA-N 441.531 4.661 0 1 IJAF COc1ccc(CSc2nc3cc(OC)c(OC)cc3c(=O)n2-c2ccccc2)cc1 1772569778 HKBXGYLZIOBALE-UHFFFAOYSA-N 434.517 4.704 0 1 IJAF COc1ccc(-c2nc(C(=O)NCCc3cccnc3)sc2-c2ccc(OC)cc2)cc1 13735865 AGSWQPGAIUHCOC-UHFFFAOYSA-N 445.544 4.862 0 1 IJAF Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3CN(C)C)sc2c1 26283129 SOGUXRRGKRATRL-HUUCEWRRSA-N 442.972 4.647 0 1 IJAF CN(c1ccc(S(=O)(=O)N(Cc2c[nH]cn2)CC2CCCCC2)cc1)C1CCCCC1 26656118 UQEVKDRTGKFXJF-UHFFFAOYSA-N 444.645 4.950 0 1 IJAF C[C@H](O[C@H]1CCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccccc1)c1cc(Cl)cc(Cl)c1 26816472 IBZJAXSAZUPUBI-JBYOLUDKSA-N 447.366 4.888 0 1 IJAF CN1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1 40430038 KCQJZOJGRGXWCV-UHFFFAOYSA-N 439.350 4.541 0 1 IJAF in-vitro Clc1ccc([C@](NCCN2CCOCC2)(c2cccnc2)c2ccccc2Cl)cc1 72141529 ODOYMNSITQNBIB-DEOSSOPVSA-N 442.390 4.602 0 1 IJAF CC(C)c1nccn1C[C@H](O)COc1ccc(F)cc1C(=O)CCc1ccc(F)cc1 73169989 ZZOWLGARCPGTEY-FQEVSTJZSA-N 428.479 4.540 0 1 IJAF COc1cc2nc(N3CCCCCC3)nc(NCCCN(C)c3ccccc3)c2cc1OC 82130947 KIGCCPYVDPDTOG-UHFFFAOYSA-N 449.599 4.966 0 1 IJAF O=c1[nH]ccc2cc(-c3ccccc3Cl)nc(Nc3ccc(N4CCOCC4)cc3)c12 96174442 BMPOWIIBXCMAFL-UHFFFAOYSA-N 432.911 4.824 0 1 IJAF CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(O)CCCC2=N1 103996579 CYLUPZBLCFREPV-YEJXKQKISA-N 445.899 4.599 0 1 IJAF C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N(C(=O)c1ccc(-c2cnco2)cc1)C1CC1 207697071 GXKAVAZMBVENOX-JXFKEZNVSA-N 425.529 4.592 0 1 IJAF CC(C)n1c(-c2nc3c(S)nc(S)nc3[nH]2)cc(Br)c1Br 587005519 XYGSPPKMROGFGV-UHFFFAOYSA-N 449.197 4.505 0 1 IJAF CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4ccc(C(=O)OC)nc4[nH]3)c(Cl)cc12 587077832 AJZGKJSSUBUAGJ-LLVKDONJSA-N 441.871 4.597 0 1 IJAF CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4c(C(=O)OC)ccnc4[nH]3)c(Cl)cc12 587077964 DFVNBXJVUANBDF-LLVKDONJSA-N 441.871 4.597 0 1 IJAF O=C1CCc2cc3[nH]c(-c4cc(-c5ccccc5)nc5cc(C(F)(F)F)nn45)nc3cc2N1 587120548 OMDQEZRJOIWJLO-UHFFFAOYSA-N 448.408 4.843 0 1 IJAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3cc(Cl)ncc3[nH]2)c1C 587166165 UNOLTJCOYVOVKD-UHFFFAOYSA-N 426.879 4.947 0 1 IJAF O=S(=O)(Nc1ccsc1-c1nc2cc(Cl)nc(Cl)c2[nH]1)c1ccc(F)cc1 587169917 FVGKCQLQYYUGPP-UHFFFAOYSA-N 443.312 4.933 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1c(F)cc(Br)cc1Br)[C@@H](C2)C3=O 587424878 WXULRCGENZTFEH-BTDLBPIBSA-N 442.078 4.848 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(OCCCC(=O)OCC)cc1)CC2=O 587479423 IHQVYZLPDXTSGZ-RUZDIDTESA-N 426.509 4.947 0 1 IJAF C[C@@]1(c2ccc(NC(=O)NC3CC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576485 HCUODIJPMYUDIU-OFVILXPXSA-N 430.460 4.553 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(c2cc(F)ccc2F)N1 587714437 FPFRNPDRPSPIDW-APBUJDDRSA-N 428.248 4.509 0 1 IJAF CC(C)CCN1C(=O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587767360 IUOHGNGRRGTVCH-RCDICMHDSA-N 431.349 4.759 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2sc(N3CCCC3)nc2Cl)N1 587850758 FMGXFFGSAYQNOE-LKFCYVNXSA-N 430.774 4.922 0 1 IJAF COc1ccccc1[C@]1(C)C[C@H]1c1nc2c(Br)cnc(Br)c2[nH]1 587929181 GUPABWAENTYTGG-BTDLBPIBSA-N 437.135 4.937 0 1 IJAF Cc1nn(Cc2ccccc2Cl)c(C)c1[C@@H]1N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962714943 RZLBEJURXOOQJD-PZJWPPBQSA-N 447.888 4.937 0 1 IJAF COc1ccc(Cl)c2c1CCN[C@@]2(CCCC(=O)O)c1cccc(Br)c1 963259128 RMULMRUNVRQVEI-FQEVSTJZSA-N 438.749 4.755 0 1 IJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@H]2c1c[nH]c2cccc(O)c12 963904087 OLRYLKYHYIYCHI-WAIKUNEKSA-N 436.508 4.908 0 1 IJAF O=C(C1CCN(c2cc(Oc3ccc(Cl)cc3)ncn2)CC1)N1CCc2ccccc2C1 1772570884 OCOMTFATMRIOSP-UHFFFAOYSA-N 448.954 4.724 0 1 IJAF CNC(=O)N1[C@H]2C=C(c3[nH]c4nccc5c4c3CN(C)c3ccc(F)cc3-5)C[C@H]1CCC2 1772589667 ICZZKBJZPNNNSD-IAGOWNOFSA-N 431.515 4.668 0 1 IJAF CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCCN3[C@H](C)CCC[C@H]3C)cc21 3061156 DBPBZDHOTGPABU-QZTJIDSGSA-N 437.609 4.811 0 1 IJAF CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](n5ccnc5)[C@H](OC(C)=O)[C@@]4(C)CC[C@@H]32)C1 5543066 RHUJAWUQNIMUDL-YQNXASARSA-N 440.584 4.860 0 1 IJAF COc1c([C@H](CC(C)C)OC(C)=O)ccc(Oc2c(O)cc(C)cc2C=O)c1C(=O)O 14721427 IGGGJHYOBPGVLF-IBGZPJMESA-N 430.453 4.663 0 1 IJAF biogenic COc1cc2c(cc1OC)C1=NN(C(=O)Nc3ccc(Cl)cc3)[C@H](c3ccncc3)[C@@H]1C2 73166067 QVZVSRBQJWSPHO-AUSIDOKSSA-N 448.910 4.918 0 1 IJAF C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)C[C@@H]3CCCCO3)cc2)cc1 73224822 AHDCQPKUMADGLJ-YKSBVNFPSA-N 427.610 4.723 0 1 IJAF CCc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)c12 73276968 QXOYUYUTBFDIFD-UHFFFAOYSA-N 442.523 4.970 0 1 IJAF Fc1ccc(CCNc2ncnc3c2nc(-c2cccs2)n3CCc2ccccn2)cc1 82187380 CUZCUGASXMFTJT-UHFFFAOYSA-N 444.539 4.986 0 1 IJAF C[C@H](CNc1ncnc2c1nc(-c1ccoc1)n2CCN1CCCCC1)c1ccccc1 82188158 DEJXKZJONAMNQM-LJQANCHMSA-N 430.556 4.788 0 1 IJAF COc1ccc(OC)c([C@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)Nc2cc(C)ccn2)c1 103872691 NSCSKXRXMUEFPR-HSZRJFAPSA-N 433.508 4.854 0 1 IJAF Cc1cc(C)n2cc(CSc3nc(-c4ccccc4)cn3CC3CCOCC3)nc2n1 113422247 QPLZYGPOTPDOAC-UHFFFAOYSA-N 433.581 4.929 0 1 IJAF Cc1nc(N(C)[C@@H]2CCc3c(CC(=O)O)c4ccc(Cl)cc4n3C2)c2ccccc2n1 203539100 RCBKHWAHVHHCBH-MRXNPFEDSA-N 434.927 4.625 0 1 IJAF CCCn1cnc2cc(-c3nc4ccc(CC(=O)OCC)cc4[nH]3)cc(Br)c21 587003651 LEHIOHIOXSEAKO-UHFFFAOYSA-N 441.329 4.858 0 1 IJAF O=C(Nc1ccc(Cc2nc3cc(Cl)ncc3[nH]2)cc1)c1ccc(Br)o1 587008388 VUJBQHARENGDGM-UHFFFAOYSA-N 431.677 4.810 0 1 IJAF N=C(N)c1ccc2[nH]c(-c3c(NC(=O)c4ccccc4Cl)sc4c3CCC4)nc2c1 587030872 LXSOCDYPXLPUQT-UHFFFAOYSA-N 435.940 4.970 0 1 IJAF COc1ccccc1NS(=O)(=O)c1ccc2nc(CCc3ccccc3Cl)[nH]c2c1 587059022 LMMDPEVZBHSVPL-UHFFFAOYSA-N 441.940 4.811 0 1 IJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H]4C[C@@H]4c4cccc(F)c4)[nH]c3c2)cc1 587162277 ISKPKOZSIRRTBB-UXHICEINSA-N 437.496 4.783 0 1 IJAF O=C(O)CC[C@]1(c2cc(F)cc(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336250 PZEHXFKJQBSCCY-LADGPHEKSA-N 442.389 4.929 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(CCCC[C@H]2N2CCSCC2)[C@@H]1c1ccc(F)cc1 587375901 VWLJDHHJLKNFSG-AKFKNWHVSA-N 427.541 4.620 0 1 IJAF COc1cc2c3c(c1)O[C@@]1(c4ccccc4C(=O)c4cccc(Br)c41)[C@@H](C2)C3=O 587419730 YRLOBMNIGTWULY-XDHUDOTRSA-N 447.284 4.693 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1c(OC)cncc1C(=O)Nc1ccccc1)CC2=O 587471882 WEYLILQOWOHFFL-OAQYLSRUSA-N 432.476 4.707 0 1 IJAF CC(C)(C)OC(=O)N1CCOC[C@@H]1[C@@H]1CCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517990 YMHWDUXHMVLGCU-LZCXECNNSA-N 441.568 4.705 0 1 IJAF CC1(C)CN(c2cccc([C@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2)C1=O 587584632 ZPGWDRAQHAVBKM-RLWLMLJZSA-N 429.472 4.642 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CCC1OCCCO1)c1ccccc1 587617712 QRBJTAHMZQXYSF-JYFHCDHNSA-N 432.472 4.793 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)C(F)(F)F)(c2cccs2)N1 587705862 NTPBROUWSINLSL-JDNHERCYSA-N 436.268 4.949 0 1 IJAF CCN(CC)CCOc1ccccc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587741176 LZQYBFOSVGFQPJ-OYHNWAKOSA-N 435.381 4.932 0 1 IJAF COc1ccccc1-n1cc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cn1 587763456 JJJVNYUFXAESLT-YEJXKQKISA-N 430.321 4.580 0 1 IJAF Cc1c(F)ccc2c1[C@@]1(NCC2)c2ccccc2-c2nn(Cc3ccon3)c3cccc1c23 962086908 BDVDVUSHRNXUJD-HHHXNRCGSA-N 436.490 4.938 0 1 IJAF CSc1ccccc1CC[C@]1(c2c(C)cccc2C)N[C@H](C(=O)O)Cc2c1nn(C)c2C 962707202 IEDUFFKPCNXAOL-HFZDXXHNSA-N 449.620 4.543 0 1 IJAF COc1cccc2cc3c(nc12)[C@](C[C@H](C)C(=O)O)(c1cccc(C(F)(F)F)c1)NCC3 963035605 OCLIQUSKWZZAPZ-PSLXWICFSA-N 444.453 4.762 0 1 IJAF CN1C=C(Br)[C@]2(C=C1C(F)(F)F)NCCc1c(Cl)cc(Cl)cc12 963121426 LKBJGMUZMQDJLO-CQSZACIVSA-N 428.079 4.962 0 1 IJAF CCOC(=O)CCCC[C@@]1(C2CC2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963184375 OXVNBUAIYIPEAD-QRWLVFNGSA-N 447.881 4.687 0 1 IJAF O=C(NC[C@@H]1CCCC(F)(F)C1)c1c(Cl)ccc2nc(N3CC[C@@H](F)C3)ccc12 1857549315 JWYYLBNLUIBSIN-ZIAGYGMSSA-N 425.882 4.992 0 1 IJAF N=c1[nH]c(CCc2ccccc2OCc2ccccc2)c(-c2cccc(Cl)c2)c(=N)[nH]1 1857559691 RVSJIOIUSOJJER-UHFFFAOYSA-N 430.939 4.986 0 1 IJAF O=C(CCc1ncc(-c2ccccc2)o1)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]21 2356647263 GLVLQZBZBWXKIK-FAWUNYRSSA-N 431.580 4.696 0 1 IJAF CC(=O)O[C@H](C[C@]1(C)[C@@H](C)CCC(=O)[C@H]1C)C(C)=CCc1c(O)cc(C)c(C=O)c1O 2356653409 JBDGCQUQTRLHKA-KDVGALNQSA-N 430.541 4.671 0 1 IJAF CC(C)CCC[C@H](C)[C@@H]1CC[C@H]([C@@H]2C[C@H](O)[C@@H]3C[C@H](O)CC[C@@]3(C)C2=O)[C@@]1(C)CCO 2356801381 QOHHZMJDNREPNL-FQMSKKPXSA-N 436.677 4.981 0 1 IJAF C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1C[C@H]1O[C@@H](c3ccco3)O[C@]12C(=O)CF 3932055 VJKRBRUNEOHPBS-BUPULCDWSA-N 428.500 4.723 0 1 IJAF O=C1C[C@]2(CC[C@](O)(c3ccccc3)[C@H](C(=O)c3ccccc3)C2)C(=O)c2ccccc2N1 5822780 UUFJIGUPTRGAKK-ZGOJTZKKSA-N 439.511 4.769 0 1 IJAF CCCC[C@@H](Cl)C(=O)C(I)=C(Br)Br 13449977 QSZCODFRBZVXSL-RXMQYKEDSA-N 444.332 4.747 0 1 IJAF biogenic CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccccc3)[C@@H]1N2Cc1ccccc1 13779939 YSZQKPILONCHJM-VPUSJEBWSA-N 427.548 4.915 0 1 IJAF CCSc1ccnc(C[S@](=O)c2nc3ccccc3n2COC(=O)C(C)(C)C)c1C 13820844 AMCHTRQFBMRLJJ-SSEXGKCCSA-N 445.610 4.706 0 1 IJAF Cc1c(C(=O)O)c(C(=O)NC(C)(C)C)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl 39013470 MENMAUFKTXRQFE-UHFFFAOYSA-N 438.233 4.733 0 1 IJAF Cn1cc([C@@H](C(=O)Nc2ccc3ccccc3c2)P(=O)(O)O)c2cc(Cl)ccc21 40584893 NADOKDDYJDHJLL-FQEVSTJZSA-N 428.812 4.842 0 1 IJAF O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc2c(c1)OCCO2 43079553 BUSOGXNYRDOKLZ-UHFFFAOYSA-N 430.532 4.597 0 1 IJAF CC(C)(C)NC(=O)[C@@H](c1cnccn1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1 95593701 WLZURSBQLFFPCE-OAQYLSRUSA-N 434.540 4.670 0 1 IJAF O=C(NCCNc1ccnc2c(F)cc(F)cc12)Nc1ccc(OC(F)(F)F)cc1 103179439 ZSVXOWOEBVZZRX-UHFFFAOYSA-N 426.345 4.645 0 1 IJAF COc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695239 JPZAUDGHXGMCOI-FCHUYYIVSA-N 433.529 4.922 0 1 IJAF CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 255264153 SBSXXCCMIWEPEE-OZYVFJPGSA-N 448.688 4.835 0 1 IJAF CC(C)(C)OC(=O)N1CCc2scc(-c3nc4ccc(Br)nc4[nH]3)c2C1 587031321 DISKWOMGRFHOHV-UHFFFAOYSA-N 435.347 4.742 0 1 IJAF CC(C)(C)OC(=O)N1C[C@H](c2nc3cc(Br)c(F)c(F)c3[nH]2)C(F)(F)C1 587133113 XNUPEDHMLDBUHM-SSDOTTSWSA-N 438.219 4.573 0 1 IJAF CCOC(=O)[C@H](Cc1ccccc1)[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587797123 LVIJZZWDWOQYBT-ICSGCJEQSA-N 434.349 4.760 0 1 IJAF COc1ccc2[nH]c3c(c2c1)C[C@]1(CC3)N[C@H](C)Cc2cc(Br)c(F)cc21 587806886 WHWFVUJGOKUSHG-IPQOISQHSA-N 429.333 4.997 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2cccc(C=O)c2)(C2CCOCC2)N1 587832817 DALKJAOYFPMGRD-FPTDNZKUSA-N 432.333 4.605 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(S(=O)(=O)C(F)F)cc1 587860633 AGDJSPZUGJTYRJ-UHFFFAOYSA-N 432.370 4.563 0 1 IJAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](Cc3ccccc3)c3ccccc3)[nH]c2c1 587955499 LAPHYPUUMJTXJB-QFIPXVFZSA-N 433.577 4.968 0 1 IJAF Cc1csc2ncnc(N3C[C@H](CNCC[C@@H]4CCCN4C)C[C@H]3c3ccccc3)c12 653761903 MFCBPEOSHZOUJX-BVSLBCMMSA-N 435.641 4.641 0 1 IJAF COc1ccc2c([C@@H]3c4ccccc4C[C@@H]4CN(c5ccccc5)CCN34)c(O)[nH]c2c1 962631126 DDAMMPABLXWAGW-IBVKSMDESA-N 425.532 4.718 0 1 IJAF O=C(c1ccccc1)c1ccc([C@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962675535 XCROHUFVLKOMQI-RBJSKKJNSA-N 436.511 4.654 0 1 IJAF Oc1ccc2cc(OCCCN3CCN(c4cccc5sccc45)CC3)cc(F)c2n1 1772639290 ZFZUJZBNGFMIEE-UHFFFAOYSA-N 437.540 4.885 0 1 IJAF CN=c1[nH]c2cnc(Nc3cccc(N(C)C)c3)cc2n1-c1cccc(C(F)(F)F)c1 1857596912 MVMCSNRKYDXSIH-UHFFFAOYSA-N 426.446 4.713 0 1 IJAF Cc1nc2ccc(C(=O)NC(C)C)cc2n2c(-c3cc(OC(C)C)ccc3Cl)nnc12 1857632486 URMVIMWBDLNCJT-UHFFFAOYSA-N 437.931 4.832 0 1 IJAF Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccc(O)cc2O)c1C(=O)c1cccc(Cl)c1 1857635656 GFHFKBBSLGYYGO-UHFFFAOYSA-N 432.863 4.791 0 1 IJAF CC(C)CN1C(=O)C[C@]2(C(=O)N(C)c3ccc(NC(=O)C(C)(C)C)cc32)[C@H]1c1ccccc1 203470170 OGOGTTITSYCUHQ-YIXXDRMTSA-N 447.579 4.515 0 3 IJAF Cc1cc(C)c(OC[C@H](O)C[C@@H](O)CC(=O)O)c([C@@H](CC(C)C)c2ccc(F)cc2)c1 26747050 YXCVOFSBSRBCGH-VSKRKVRLSA-N 432.532 4.586 0 1 IJAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(-c4cccnc4)nc3[C@H](C)[C@@H]2[C@@H]1O 36355343 DKHCWJDFSTXHHK-KSSIWTPESA-N 441.641 4.763 0 1 IJAF biogenic O[C@@H](CN1CCN(C/C=C/c2ccccc2)CC1)CN1c2ccccc2Oc2ccccc21 40860675 RYTCLXFCMJDUJD-DDVUFSRBSA-N 441.575 4.622 0 1 IJAF COc1cccc(NC(=O)Cc2cccc(Oc3ncnc4cc(OC)c(OC)cc34)c2)c1 73219628 OOXUOKDYYPUDQY-UHFFFAOYSA-N 445.475 4.629 0 1 IJAF NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cc(F)cc(F)c21 95573460 XCGKBIOLPVAHCG-DEOSSOPVSA-N 449.411 4.765 0 1 IJAF CN(CCC=C(c1ccccc1)c1ccccc1)[C@H](CCO)C(=O)NCc1ccc(F)cc1 96915162 HTCBPZDCLWJCEI-HHHXNRCGSA-N 446.566 4.647 0 1 IJAF COC(=O)c1cc(OC)c2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)n2c1 113656490 CDOOEFFJOKTQAQ-UHFFFAOYSA-N 427.504 4.801 0 1 IJAF OC[C@@H](Nc1nc([C@@H](Oc2ccccc2)c2ccccc2)nc2[nH]ncc12)c1ccccc1 206816322 NUSIHHIISGQYGJ-PKTZIBPZSA-N 437.503 4.667 0 1 IJAF COC(=O)[C@H]1CC[C@H](c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnn32)CC1 261191105 ZFOJEPQFYUHTKA-IYARVYRRSA-N 443.507 4.613 0 1 IJAF NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3cccc(F)c3)cc(-c3ccccc3)n2)CC1 299827215 ODZFQCWHYIJAPX-IRJFHVNHSA-N 433.531 4.598 0 1 IJAF Cc1nc(NC[C@H]2CCCO2)sc1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586994439 SAPSCUAGZNFIGN-CQSZACIVSA-N 443.528 5.175 0 1 IJAF O=C1Nc2cc(Cl)ccc2S[C@H]1Cc1nc2cc(Br)cc(F)c2[nH]1 587042457 KBKPHJBOILBYDH-ZDUSSCGKSA-N 426.698 4.773 0 1 IJAF Cc1csc([C@@](O)(Cc2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)C(F)(F)F)n1 587094711 UAJSCBMQCYQCLX-ZDUSSCGKSA-N 429.773 4.993 0 1 IJAF Cc1cnc(Cl)c2[nH]c(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)nc12 587139952 BIHDIHBCGQWXSZ-UHFFFAOYSA-N 434.855 4.666 0 1 IJAF COc1ccc2nc([C@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2c1 587218182 HTBFATMYBPQRPA-IBGZPJMESA-N 439.512 4.661 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(Oc3ncc(Br)cn3)c1)O2 587372783 RGIXWNHLTKIMPC-GOSISDBHSA-N 426.270 4.629 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(Cl)c(=O)n(Cc3c(F)cccc3Cl)c1)O2 587382116 OCIIQTSOOWUYKR-HXUWFJFHSA-N 447.293 4.940 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1ccc(OC(F)(F)F)c(Br)c1)[C@@H](C2)C3=O 587421551 LYJLOMLEKAFIEQ-APPDUMDISA-N 429.188 4.845 0 1 IJAF CCOC(=O)Cc1cccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1F 587566640 AHIQYECHZZVMSW-PXDATVDWSA-N 436.435 4.514 0 1 IJAF CCN(C(=O)C[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C 587571605 MBRLYYPRDCHYJW-BVAGGSTKSA-N 431.488 4.864 0 1 IJAF CC(C)(C)OC(=O)NC1CC2(C1)CC1(C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587581019 UPNMLFYVFQCLAL-WRPRCNTASA-N 437.492 4.560 0 1 IJAF COc1cccc([C@@]2(c3cccnc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587587633 PCMSENHYUKRUDQ-OZXSUGGESA-N 425.440 4.701 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Br)cc(C(=O)O)c2)N1 587678725 LKFQIYKNUIQOSA-VPTHRUTESA-N 443.110 4.673 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)C[C@H](c3ccc(N(C)C)cc3)C2)N1 587752242 DKWAGDWRUPZOIQ-UYFSRDTQSA-N 445.376 4.921 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CN(C(=O)OC(C)(C)C)CC(C)(C)C2)N1 587758289 CTFXDLGUTPAJLT-ASSNKEHSSA-N 441.385 4.985 0 1 IJAF COC(=O)c1ccnc([C@@H]2CCCC[C@]23N[C@@H](C)Cc2cc(Br)c(F)cc23)c1 587769946 HCVYKLAFJVUSCH-ODIUBACGSA-N 447.348 4.857 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)N1 587772465 HQPQFGWQHBXCHB-WRSAYESZSA-N 427.358 4.811 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)N1 587774904 QLSFOCSDONBVSX-CTSYGLHRSA-N 439.369 4.595 0 1 IJAF Cc1ccc(OCC(=O)O)c2c1[C@H](C)C[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587796482 SYDDEHAJZOYEGM-VJBOLBCHSA-N 448.332 4.645 0 1 IJAF Cc1c([C@]2(C(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)sc2ccccc12 587852429 GMKSPQBYNSBLLI-WVDJIFEKSA-N 434.330 4.974 0 1 IJAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@H]1c1cc(-c2ccccn2)[nH]n1 961752989 WXZWRMFNHRCQRT-HSZRJFAPSA-N 431.540 4.712 0 1 IJAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@@H](c2csc(-c3cccc(F)c3)n2)N1 962625853 DBPMYDOHRBEOJS-RDJZCZTQSA-N 438.402 4.536 0 1 IJAF CCOC(=O)c1c[nH]c2ccc([C@@]3(C)NCCc4cc(-c5ccccc5)ccc43)cc2c1=O 962663540 GPXYVIYYLWKFNO-MUUNZHRXSA-N 438.527 4.781 0 1 IJAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@](c2ccco2)(c2ccc(Cl)s2)N1 962962909 HVGKAQIAQOMGNN-ZMZPIMSZSA-N 430.259 4.817 0 1 IJAF COc1ccccc1[C@]1(c2cccc(Br)c2)NCCc2nc3ccccn3c21 962983083 AIMYHRVGSPIJNJ-QHCPKHFHSA-N 434.337 4.543 0 1 IJAF COc1c(Cl)cc([C@@H]2NCCc3cc4cccc(OC)c4nc32)cc1Br 963050962 DGAOYWCSCPYTHQ-SFHVURJKSA-N 433.733 4.903 0 1 IJAF Cc1cc(C)cc([C@@]2(CCc3cccc(F)c3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963556570 XMOCFHGCRRADBI-RPLLCQBOSA-N 433.523 4.932 0 1 IJAF Cn1c2cc(Br)sc2c2cnn(Cc3c(F)cccc3Cl)c(=O)c21 36380686 UKHOTCUVWGHQDN-UHFFFAOYSA-N 426.698 4.553 0 3 IJAF CN(C(=O)[C@H]1CCc2csc3cccc1c23)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1 13860900 MPLOOKCTVWUMQO-YGWSKSRPSA-N 438.637 4.956 0 1 IJAF CCN(Cc1cccc(C)c1)Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1 26994830 DYDVACJMXCMPDV-UHFFFAOYSA-N 426.582 4.814 0 1 IJAF C[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O 40567584 HTBCIOACXYNFLJ-QCCXDOPZSA-N 448.559 4.522 0 1 IJAF O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1)Nc1ccc(C(F)(F)F)cc1 40917394 YHNBWLYKHUTSNA-UHFFFAOYSA-N 429.358 4.706 0 1 IJAF CCCN1CCC(n2nc(-c3ccc4cc(OCC)ccc4c3)c3c(N)ncnc32)CC1 84688064 PPXYWUHAYDYRIY-UHFFFAOYSA-N 430.556 4.674 0 1 IJAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@H]1[C@@H]2C 118913799 BQNMOLSYHYSCMS-RDFPVBOJSA-N 432.645 4.765 0 1 IJAF CCN1CCC[C@H](CNC(=O)/C(=C/C=C\c2cc3cc(Cl)c(Cl)cc3[nH]2)OC)C1 206850185 DIJWODNRSKJDJF-KMMFLZBSSA-N 436.383 4.866 0 1 IJAF Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1cnc(-c2ncc(C(F)(F)F)[nH]2)c(C)c1 218551215 UIMDDWYVJDMJMX-UHFFFAOYSA-N 434.418 4.659 0 1 IJAF COc1cc(OC)cc(OCc2ccc(CCN3CCN(c4ccc(C)cc4)CC3)cc2)c1 299836808 NWABJLSFJHFUTN-UHFFFAOYSA-N 446.591 4.956 0 1 IJAF O=S(=O)(/C=C/c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1)c1ccccc1 586924059 GBANDTGMRITMCV-CMDGGOBGSA-N 431.233 4.789 0 1 IJAF Cc1cc2[nH]c(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)nc2c(C)n1 586956255 BZVMRMFEFHAOSN-UHFFFAOYSA-N 438.940 4.647 0 1 IJAF COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3cc4c(cc3[nH]2)NC(=O)CC4)c1 587147486 PAFTTYHLGWLVGB-UHFFFAOYSA-N 431.423 4.628 0 1 IJAF Clc1cc(I)cc(-c2nc3cc(Br)ncc3[nH]2)c1 587182099 FHPFYFBPGQODDE-UHFFFAOYSA-N 434.462 4.645 0 1 IJAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2cc(Cl)ncc2[nH]1 587222738 ZPSHJNBCVSHNIM-HNNXBMFYSA-N 444.919 4.701 0 1 IJAF C=CN1CC[C@H]([C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O 587343264 JGNXTKQYRROCMO-DPPGTGKWSA-N 443.474 4.778 0 1 IJAF Cn1ccc([C@]2(c3ccc(Cl)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587546761 KNTRXUJXLQISGL-QPPBQGQZSA-N 432.863 4.685 0 1 IJAF COc1cccc(N)c1[C@@]1(C(F)(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587707555 VKUCBJDZZXYCGU-XYZCENFISA-N 433.243 4.519 0 1 IJAF Cc1ccc([C@@]2(CCn3ccnc3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587753807 JOXRQOMFWJRCBI-OPAMFIHVSA-N 428.349 4.961 0 1 IJAF Cc1cc(=O)oc2cc(OC[C@@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)ccc12 587844725 XXPYCTQLQFWWAA-WHEQGISXSA-N 446.316 4.831 0 1 IJAF COc1ccccc1[C@@]1(C)C[C@H]1c1nc2c(Br)cnc(Br)c2[nH]1 587929182 GUPABWAENTYTGG-DYZYQPBXSA-N 437.135 4.937 0 1 IJAF COc1ccc2c(c1)[C@@]1(C[C@](C)(C(=O)O)c3ccc(Br)cc31)N(C(C)C)CC2 962085379 ADIHCBCVECRLPG-XZOQPEGZSA-N 444.369 4.714 0 1 IJAF CC[C@]1(c2ccccc2C(F)(F)F)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962640430 OULABBFGOZDPKF-RDTXWAMCSA-N 433.348 4.857 0 1 IJAF CCc1cc2c(cc1O)OC(C)=C(Oc1ccccc1F)[C@@]21c2c(N)ccc3c2CCN1C3 962949940 CYVCJFKCYLPCDY-MHZLTWQESA-N 444.506 4.994 0 1 IJAF Cc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)N5CCN(Cc6ccncc6)CC5)(C4)C2)C3)cc1 28896383 TYCQGKHTGPFPMN-SIQOOTDXSA-N 429.608 4.572 0 1 IJAF CN1C(=O)[C@H](Cc2ccc(-c3ccc(Cl)cc3)cc2)NC(=O)c2cc(Cl)ccc21 40764049 PJDJUMRQDCMBGD-FQEVSTJZSA-N 425.315 4.978 0 1 IJAF COc1ccc2c(c1)Nc1c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn1CC2 45339003 BXJDVRUNVNNBQR-UHFFFAOYSA-N 426.476 4.750 0 1 IJAF C[C@H]1CN(C(=O)c2ccc(-c3ccc(F)cc3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1 49032774 KFUNLUIORXHBPH-SFHVURJKSA-N 441.506 4.961 0 1 IJAF CN1CCc2c(n(C)c3cc(-n4ccc(OCc5ccc(Cl)cc5)cc4=O)ccc23)C1 64573302 XOGNUPKCWJCNPG-UHFFFAOYSA-N 433.939 4.550 0 1 IJAF COc1ccc(Oc2c(Cl)cnn(Cc3ccc(C(=O)c4ccccc4)cc3)c2=O)cc1 73257624 MBKQFXFXFXNZMW-UHFFFAOYSA-N 446.890 4.977 0 1 IJAF Clc1ccc(-c2nc3c(NCc4cccs4)ncnc3n2C[C@H]2CCCO2)cc1 82190090 LYKBUUJKRJIRMI-MRXNPFEDSA-N 425.945 4.999 0 1 IJAF Oc1c2cnnc-2nc(SCc2ccccc2F)n1-c1ccc(Br)cc1 101532740 SMEQVOAIGMUQQE-UHFFFAOYSA-N 431.290 4.667 0 1 IJAF CC(C)c1ccc(C(=O)C[C@@H](C(=O)NC2CCCCC2)N2CCOCC2)c(C(C)C)c1 169333836 HFNNTECORZLVNK-DEOSSOPVSA-N 428.617 4.656 0 1 IJAF COc1ccc2c(CCNC(=O)c3ccc(CN(C)Cc4ccccc4)cc3)c[nH]c2c1 169341966 SZYWAKLFZGGZFL-UHFFFAOYSA-N 427.548 4.781 0 1 IJAF COc1cc2c(cc1OC)[C@@H](Cc1ccc(OCCCCCCN(C)C)cc1)NCC2 169342780 BYRLMUHGBXCVOH-XMMPIXPASA-N 426.601 4.634 0 1 IJAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H](c4ccc(F)cc4)[C@@H]4CCCO4)ncc23)ccn1 219756273 CYOIJFNOAYTTME-NZQKXSOJSA-N 446.486 4.509 0 1 IJAF C[C@H]1CN(C[C@H](O)COc2cccc(-c3ccc4ncn(C)c4c3)c2)Cc2ccccc21 219763847 XKDDGKUZFMGZBV-CVDCTZTESA-N 427.548 4.599 0 1 IJAF FC(F)(F)c1nc(Cl)[nH]c2nc(/C=C\c3cc4c(cc3Br)OCO4)nc1-2 586998873 QXRFSJUQUAYVRH-UPHRSURJSA-N 447.598 4.638 0 1 IJAF CN(C)C(=O)c1ccc2nc(C[C@@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)[nH]c2c1 587072059 SQXOTNPTHCGCES-GOSISDBHSA-N 442.947 4.727 0 1 IJAF CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3ccc(F)c(Br)c3[nH]2)c1 587203932 QRXAEGWITMLGDA-UHFFFAOYSA-N 433.281 4.982 0 1 IJAF O=C1c2ccc(O)cc2O[C@@](Cc2cnccn2)(c2ccccc2)[C@@H]1c1ccc(F)cc1 587336449 KDHWIOBGWUYULE-RSXGOPAZSA-N 426.447 4.818 0 1 IJAF CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@]4(C)[C@H]3CC[C@]12C 587561489 QRFLVOBPVNLICN-GUXKXADFSA-N 449.551 4.550 0 1 IJAF COc1nc(N2CCCCC2)sc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587615366 WJGFQWSFTQARBN-YLJYHZDGSA-N 438.505 4.551 0 1 IJAF CCOc1ccc(-c2nn(C(=O)Cc3ccc(F)cc3)c(=O)c3ccccc23)cc1OCC 587672750 ZMCAANWOZQKJNN-UHFFFAOYSA-N 446.478 4.883 0 1 IJAF CCOC(=O)C[C@]1(c2ccc(F)c(C)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587717818 LSZDYMAXXWMBFQ-LRTDBIEQSA-N 438.312 4.767 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(C(=O)OC(C)(C)C)CC2(C)C)N1 587761864 QODBQZQTVDERDA-ZSEKCTLFSA-N 441.385 4.985 0 1 IJAF COc1ccc2cc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(OC)nc2c1 587778348 MFYIYGHZLVRXNP-PRWKNARSSA-N 431.305 4.777 0 1 IJAF CCOC(=O)C[C@]1(c2c[nH]c3ccccc23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587801053 CWTCJDGFRAPNKK-WHEQGISXSA-N 445.332 4.801 0 1 IJAF CS(=O)(=O)Nc1ccc(-c2csc(Cc3ncc(C(F)(F)F)cc3Cl)n2)cc1 587923998 XLIWVGWBVLACPW-UHFFFAOYSA-N 447.891 4.840 0 1 IJAF Cc1oc(-c2ccc(OC(F)(F)F)cc2)cc1C(=O)N[C@H](Cc1ccccc1)C(=O)O 621429379 TTXTXXMEOZUYQQ-GOSISDBHSA-N 433.382 4.579 0 1 IJAF CC1=CC2=C(C(C)(C)N=C3C[C@@]4(C)C(=O)C(C)(C)N=C4C(C)=C32)[C@@]12C(=O)C(C)(C)N=C2C 2356855096 QZDAHZOVHDWNDX-KAYWLYCHSA-N 431.580 4.814 0 1 IJAF O=C1C[C@@H](c2ccccc2Cl)C2(C(=O)NC(=S)N=C2O)[C@H](c2ccccc2Cl)C1 1866513 FEPIIKKLJAZGOK-GJZGRUSLSA-N 447.343 4.581 0 1 IJAF NC1=N[C@@H](c2cccc(Oc3ccc(Cl)cc3)c2)N(c2ccc(Cl)cc2)C(N)=N1 13559320 XUIBIPYYOOBIOH-LJQANCHMSA-N 426.307 4.934 0 1 IJAF O=C(c1cccs1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(-c2ccc3ccccc3c2)c1=O 25411567 PKOJNFGFXZBQNC-UTKZUKDTSA-N 426.541 4.990 0 1 IJAF biogenic CC(=O)NCCCCCCN1CC[C@@H]2[C@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1 26250845 ZXOSLEZIMDVKRV-ILBGXUMGSA-N 427.539 4.971 0 1 IJAF C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@@H]2[C@@H](OC(=O)c2ccc(F)cc2)C1 27981345 STTLOPOWBJDUQC-XSRQJJJBSA-N 442.527 4.602 0 1 IJAF CNC(=O)c1cccc(NC(=O)c2ccc(-c3cc(-c4nnc(C)o4)ccc3C)cc2)c1 29131330 YYOOAVJLTXUPEE-UHFFFAOYSA-N 426.476 4.632 0 1 IJAF O=C(C1CCCCC1)N1C[C@@H](n2cc(-c3ccc(F)cc3)nn2)[C@@H](O)C[C@@H]1c1ccccc1 72134901 CINQELKUZLUFRY-SDHSZQHLSA-N 448.542 4.540 0 1 IJAF CCN(Cc1cccc(C)c1)C(=O)c1cnc(NCCCOC)nc1-c1ccc(F)cc1 82139689 RWIKOEZTCMHRPG-UHFFFAOYSA-N 436.531 4.702 0 1 IJAF CCCCCc1nc(-c2cnc(NCCNC(C)=O)nc2-c2ccccc2F)oc1C 82176081 HGBUYECREYAFAX-UHFFFAOYSA-N 425.508 4.527 0 1 IJAF CCCCCNc1ncnc2c1nc(C[C@H](C)c1ccccc1)n2CCCN1CCCC1=O 82222748 BDWORNTVWKIVKI-FQEVSTJZSA-N 448.615 4.787 0 1 IJAF O=C(c1cccc(F)c1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95874398 MTDHGYGNXMBEAG-VJGNERBWSA-N 444.550 4.558 0 1 IJAF C[C@](O)(c1ccccc1)c1ccc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)cc1Cl 100619177 BROASUYBXBIXQX-CSKMKTBNSA-N 448.954 4.516 0 1 IJAF Cc1ccc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1C 114346230 KWBXLLQBOZJIAV-QGZVFWFLSA-N 439.519 4.771 0 1 IJAF CCS(=O)(=O)N(Cc1ccc(F)c(OC)c1)c1sc2ccccc2c1C(C)(C)O 115228174 FZDJMOHDXVLLHF-UHFFFAOYSA-N 437.558 4.633 0 1 IJAF COc1ccc2cc3n(cc-2/c1=N/CCc1cccs1)CCc1cc2c(cc1-3)OCO2 169725109 SCWBZBOPKVMFSD-QPLCGJKRSA-N 430.529 4.758 0 1 IJAF COC(=O)c1ccc(Oc2cccc(CN3CCN(C(=O)Nc4ccccc4)CC3)c2)cc1 200261120 JTWZBGZFZAPWHO-UHFFFAOYSA-N 445.519 4.615 0 1 IJAF Cc1cc(N[C@H](CC(C)C)C(=O)NCCOc2ccccc2)nc(Nc2ccccc2)n1 206774289 LZEFNFKWOYHSEB-JOCHJYFZSA-N 433.556 4.550 0 1 IJAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C 255261287 QOLRLLFJMZLYQJ-OZULROMDSA-N 430.629 4.973 0 1 IJAF Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/c1nc2c(S)nc(S)nc2[nH]1 587086332 GBWZYISATNHZBU-VOTSOKGWSA-N 449.392 4.961 0 1 IJAF FC(F)COc1cccc(-c2nc3cc(Br)c(OC(F)(F)F)cc3[nH]2)n1 587122257 CEXVGEDTPCSTSZ-UHFFFAOYSA-N 438.150 4.930 0 1 IJAF O=S(=O)(Nc1ccc(F)cc1)c1ccsc1-c1nc2c(Cl)c(Cl)cnc2[nH]1 587168188 UWNDHDMACGECEM-UHFFFAOYSA-N 443.312 4.933 0 1 IJAF CC(C)(C)CC(=O)Nc1cccc(-c2nc3cc(I)cnc3[nH]2)c1 587241858 JOIFFBACEUBJIJ-UHFFFAOYSA-N 434.281 4.604 0 1 IJAF COc1ccc2c(c1)CC[C@](N)(c1nc3cc(C(F)(F)F)cc(Br)c3[nH]1)C2 587246036 COXIMHJSZLRTRG-GOSISDBHSA-N 440.263 4.696 0 1 IJAF COc1cccc([C@@]2(/C=C/N(C)C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587332839 DSDQOPKHGXTJHE-FDYGDTCYSA-N 433.479 4.870 0 1 IJAF COC(=O)[C@@H]1CCCc2ccccc2[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587348913 HSJSRHMIGPYPAM-CAKYRVLISA-N 446.474 4.911 0 1 IJAF COc1cc2c3c(c1)O[C@](C)(CC[C@@](F)(Cl)C(F)(F)Br)[C@@H](C2)C3=O 587422836 VBBKJHFYIUVARF-VQISRLSMSA-N 427.644 4.874 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1cc(OC)c(OC)cc1OCc1ccccc1)[C@@H](C2)C3=O 587441705 GZKOTQGJYLIDQK-SIBVEZHUSA-N 432.472 4.780 0 1 IJAF COC(=O)c1cc(Br)c2[nH]c(COc3cccc(OCC(C)C)c3)nc2c1 587566092 UJPMERBGKSSSMR-UHFFFAOYSA-N 433.302 4.726 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)N1 587775513 SUGRHNHHKBIWQD-XIKOKIGWSA-N 439.369 4.811 0 1 IJAF CCC[C@@H](CC1(c2nc3c(O)nc(S)nc3[nH]2)CCCC1)C(=O)OCc1ccccc1 587781261 HJXBQIXLQGXEPQ-INIZCTEOSA-N 440.569 4.709 0 1 IJAF CSc1ccc([C@]2(CCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587843465 IKOOKOPATAXBFY-ODXCJYRJSA-N 438.362 4.953 0 1 IJAF C[C@H](Oc1ccc2ccc(=O)oc2c1)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587845150 YWMYCNMHAJBJDP-IFMYKAFSSA-N 446.316 4.912 0 1 IJAF Cc1cc(C)nc(SC[C@@]2(C3CC3)N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 587847486 UFBZGMJSABENQG-RBZFPXEDSA-N 436.394 4.927 0 1 IJAF C[C@@]1(c2sc(-c3ccccc3)cc2N)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962649540 XJZNAAGKUBMNAE-IZZNHLLZSA-N 443.572 4.908 0 1 IJAF COc1ccc2c(c1OC)C(CF)(CF)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962679794 OXINEQATTNHWKT-UHFFFAOYSA-N 429.385 4.555 0 1 IJAF Cc1ccnc([C@]2(c3cccc(F)c3)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1 962701616 GWWUMXHTKLJCOB-DENIHFKCSA-N 448.391 4.578 0 1 IJAF COc1ccc([C@]2(c3cccs3)c3cccc(F)c3CCN2[C@@H]2CCSC2)cn1 962719428 VULGBNJVZPCICZ-UZUQRXQVSA-N 426.582 4.946 0 1 IJAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1cc(-c2cccnc2)cs1 963131634 AJXQRRZWJBUEDK-NVXWUHKLSA-N 443.550 4.602 0 1 IJAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@]2(N1)c1ccccc1CCc1cccc(Cl)c12 963237759 UFTDMYYQFKHGDV-SHQCIBLASA-N 440.930 4.878 0 1 IJAF C[C@H](C(=O)NCCOc1ccc2oc(=O)ccc2c1)c1ccc(-c2ccccc2)c(F)c1 1772643374 RDCNYQNKGWIHTR-KRWDZBQOSA-N 431.463 4.898 0 1 IJAF Cc1ccc2nc(NC(=O)c3cccc(Cl)c3Cl)c(C(=O)NC3CCCC3)n2c1 1857604289 FAMUHPPQPWQQBF-UHFFFAOYSA-N 431.323 4.874 0 1 IJAF COC(=O)c1ccc2nc(Sc3ccc(/C=C4\SC(=O)N(C(C)C)C4=O)o3)[nH]c2c1 1857620993 NNBGAJWKVDTIBX-DHDCSXOGSA-N 443.506 4.538 0 1 IJAF COc1ccc(CN2CC(c3c(-c4ccccc4)n(C)c4ncccc34)=CC2=O)cc1OC 1911583952 ORVKHGHWCKWEJE-UHFFFAOYSA-N 439.515 4.683 0 1 IJAF COc1ccc(C(=O)O[C@@H]2CCC(C)=CC[C@@]3(C)[C@@H]2[C@](O)(C(C)C)C[C@H]3OC(C)=O)cc1 2356331861 SPYODEGYWFSTDZ-DWTKAHDNSA-N 444.568 4.696 0 1 IJAF COC1=C(C)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)CCCC(C)C)CCC[C@@H]3[C@@H]2[C@@H]1C 2356551912 XFGYKLMUIFUYFX-XLKKCASTSA-N 445.600 4.656 0 1 IJAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](N)CC[C@]5(C)[C@@]4(O)CC[C@]3(C)[C@@H]1[C@H]2C 2356629172 TYTOQBWFLJGSRP-XHHNJNKNSA-N 431.661 4.875 0 1 IJAF C[C@@]12C(=O)N(C3CCCC3)CC(=O)N1C[C@@H](c1ccccc1Cl)c1c2[nH]c2ccccc12 2112864 RNOYJOJCIVFFEG-AFMDSPMNSA-N 447.966 4.795 0 1 IJAF biogenic CCN(CC)CCC[C@@H](C)N[C@H]1c2ccccc2N(C(=O)c2ccc(C)cc2)[C@@H](C)[C@@H]1O 13652392 WYUVQUNKLDFJFC-SYUUKGODSA-N 437.628 4.546 0 1 IJAF CC(C)c1cccc2c(CCCCNS(=O)(=O)c3ccccc3)cc(C(=O)O)c-2c1 13826292 FVJGHRIUWXUWEO-UHFFFAOYSA-N 425.550 4.914 0 1 IJAF NS(=O)(=O)c1ccc2nc(-c3ccc(Sc4ccc(F)c(Cl)c4)cc3)[nH]c2c1 38450881 PKIQLNKKGMPCHK-UHFFFAOYSA-N 433.917 4.821 0 1 IJAF O=C1c2ccccc2CCCN1CCCN1CCN(c2cccc(Cl)c2Cl)CC1 40916694 LVXZELAZCGYHRC-UHFFFAOYSA-N 432.395 4.594 0 1 IJAF Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)ccn4c3N)cc2)c1 40981275 HZIZEKOMOILAJT-UHFFFAOYSA-N 437.507 4.936 0 1 IJAF O=S1(=O)c2ccc(Br)cc2OC[C@@H](c2ccccc2)N1Cc1ccccc1 72136694 DTXGNYDCLVTHTM-IBGZPJMESA-N 444.350 4.774 0 1 IJAF CC(C)Oc1ccc([C@@H](c2cccnc2)N2CCC(NC(=O)OC(C)(C)C)CC2)cc1 72185056 BUAXOCYGADUUTM-QHCPKHFHSA-N 425.573 4.947 0 1 IJAF CCc1cc(=O)c2ccc(OC(C)C)c(COC[C@]34CC[C@@](C)(C(=O)O3)C4(C)C)c2o1 101996353 VMYAIKZBTUSQMW-DQEYMECFSA-N 428.525 4.781 0 1 IJAF O=c1cc(OCc2ccccc2)ccn1-c1ccc2c3c([nH]c2c1)C[C@H]1CCCCN1C3 113109176 TUDWKHONUIAJNC-HXUWFJFHSA-N 425.532 4.808 0 1 IJAF O=C(c1ccccc1-c1cccs1)N1CC[C@@H]2CN(c3cnc4ccccc4n3)[C@@H]2C1 116826480 FKBFJEQPIKTRPN-VGOFRKELSA-N 426.545 4.709 0 1 IJAF CC(=O)OC[C@@H]1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(COC(=O)C(C)C)C(=O)O)[C@@H]2CC[C@@H]1C3 141363414 MBXIJWMIPXCEQF-PKCHZSKFSA-N 448.600 4.843 0 1 IJAF [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(NC(C)=O)cc3)o2)[C@H](C)O)c(C)c1Cl 146642032 KFKVTLDBCPOGSN-HXPMCKFVSA-N 425.876 4.742 0 1 IJAF O=C(C1CCCCC1)N1C[C@H](n2cc(-c3ccc(F)cc3)nn2)[C@@H](O)C[C@H]1c1ccccc1 195468099 CINQELKUZLUFRY-SDHOMARFSA-N 448.542 4.540 0 1 IJAF COc1ccc(-c2nnc(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c(C)c2C)cc1 201148992 QGTBJZXGCBNJKL-UHFFFAOYSA-N 443.473 4.509 0 1 IJAF O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)c(Cl)c1 205732100 ZACMRIYLOCZVHJ-UHFFFAOYSA-N 442.349 4.781 0 1 IJAF COc1ccc2cc3n(cc-2c1=NCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2 377839166 CQZHFCBDTXVFQL-UHFFFAOYSA-N 440.499 4.533 0 1 IJAF CCCOc1cc2nc([C@H]3CSCN3C(=O)C(C)(C)C)[nH]c2cc1Br 587040731 AYUKTDXQALUXHQ-CQSZACIVSA-N 426.380 4.734 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](/C=C/N(C)C)([C@H](C)Oc1cccc(C(F)(F)F)c1)O2 587381158 GWYCNTHXPGJPGZ-BOTSPKSZSA-N 434.458 4.843 0 1 IJAF COc1cc2c3c(c1)O[C@](c1ccccc1)(c1c(N)sc4c1CCSC4)[C@@H](C2)C3=O 587454706 ZVCMCRBIZIBFRB-XDHUDOTRSA-N 435.570 4.819 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(c1ccc(C(=O)O)c(C(=O)O)c1)CC2=O 587490107 QJVCTDIWCAPPSS-SANMLTNESA-N 446.455 4.650 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cnc(Br)cc1Cl 587549728 XNTXDHMNQQBQMG-LPHOPBHVSA-N 432.657 4.906 0 1 IJAF CCCCN(CCCC)c1ccc(-c2nn(CCCCO)c(=O)c3ccccc23)c(O)c1 587661868 XPWRVQFRQQDSDK-UHFFFAOYSA-N 437.584 4.948 0 1 IJAF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1Br 587679226 QEAXEISZBIEZQB-XYZCENFISA-N 429.127 4.983 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cn(CCC(=O)O)c3ccccc23)N1 587759737 VGRCWFOGIZKTGB-XMHCIUCPSA-N 445.332 4.815 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(N3CCCCC3)ccc2N)N1 587767176 QTGRDZXDVZWTHB-PEBXRYMYSA-N 432.381 4.958 0 1 IJAF CCOC(=O)[C@@H]1C[C@H](C(C)C)CC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587795218 HZNKMJVZLRXWAQ-PBOVLVJJSA-N 426.370 4.953 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1ccc(O)cc12 587833407 NFYZAVXWUKXSJZ-SPSFWMDKSA-N 438.296 4.664 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(COc2ccc3ccc(=O)oc3c2)N1 587838462 BNMSBNBBZLQAFH-XUSGNXJCSA-N 432.289 4.523 0 1 IJAF C[C@H](Oc1ccc2ccc(=O)oc2c1)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587840777 JZVXSCPQNZGOLZ-GPAUDHNESA-N 446.316 4.912 0 1 IJAF CCOC(=O)[C@H](C)[C@@]1(c2cccs2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587849661 UXYHVWXYWMDCMD-ZKTNFTSUSA-N 426.351 4.627 0 1 IJAF CCn1nc(C(F)(F)F)cc1C(=O)n1nc(-c2ccccc2C(F)(F)F)cc1OC 587861577 VDMUGUGJHDEKGC-UHFFFAOYSA-N 432.324 4.501 0 1 IJAF COC(=O)c1nc2n(n1)[C@H](c1ccccc1Cl)/C(=C(\O)OC1CCCCC1)C(C)=N2 618005639 BARMFFIZLPQRTA-FDCFBWIESA-N 430.892 4.532 0 1 IJAF CCC[C@@]1(CC(=O)C2CC2)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963856277 WIJYGUVKQZPURG-KBMIEXCESA-N 429.557 4.996 0 1 IJAF C[C@@H](CNC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1)N(C)C 1772636045 HKSCLTFFVLAVRV-SZEUEKNRSA-N 440.551 4.552 0 1 IJAF COCCCNC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772648134 NCSGRZMIRKHWEO-ACCUITESSA-N 427.508 4.638 0 1 IJAF CCCCCC=CCC=CCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)O 2356384842 PALVOIADDFXQGT-HXUWFJFHSA-N 434.510 4.813 0 1 IJAF O=C(O)C[C@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C[C@@H]1Cc1nc2ccc(F)cc2[nH]1 2356726940 BDMHQUMARHCSEO-CVEARBPZSA-N 449.448 4.876 0 1 IJAF CCc1nc2c(OCCc3cccc(OC)c3)cccn2c1N(C=O)Cc1ccccc1 61906489 FIKCHXDHYDIVFN-UHFFFAOYSA-N 429.520 4.690 0 3 IJAF O=C(NCCCN1CCCC1)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cccc2ccccc12 4049228 IGTVTJPUXAKGOX-AZGAKELHSA-N 427.548 4.534 0 1 IJAF O=C(CNc1c2c(nc3ccccc13)CCCC2)NCCC1CCN(c2ccccc2)CC1 28372774 RSRHPDZRSHKIGL-UHFFFAOYSA-N 442.607 4.948 0 1 IJAF CCCc1c(O[C@H](C)CC[C@@H](C)Oc2ccc(-c3nnn[nH]3)cc2)ccc(C(C)=O)c1O 28395452 LZULPCCPFCYJLQ-HZPDHXFCSA-N 438.528 4.742 0 1 IJAF Cc1cccc(NC(=O)Nc2ccc(-c3ccc(OCCN(C)C)c4[nH]nc(N)c34)cc2)c1 28604291 KHIGYHIMVWQYPO-UHFFFAOYSA-N 444.539 4.705 0 1 IJAF C[C@@H](OC[C@@]1(c2ccccc2)C[C@H](N)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 34271496 JKJDVBSGBXQCLI-JLBUNGTFSA-N 446.391 4.545 0 1 IJAF CCOC(=O)C[C@H]1C(C(=O)OCC)=C(C)Oc2ccc(-c3cc(OC)cc(OC)c3)cc21 72113860 NTMDRQXIZIKHIA-OAQYLSRUSA-N 440.492 4.637 0 1 IJAF CC(C)(C)OC(=O)N1CCN(c2nccc(NC(c3ccccc3)c3ccccc3)n2)CC1 72126123 ZSZJENSOCJBMJJ-UHFFFAOYSA-N 445.567 4.735 0 1 IJAF Clc1cccc(CNc2ncnc3c2nc(-c2ccoc2)n3CCN2CCCCC2)c1 82181138 XWGFIJDEOAKBOG-UHFFFAOYSA-N 436.947 4.838 0 1 IJAF CC(C)Cc1nc2c(NCc3cccc(Cl)c3)ncnc2n1CC[C@@H]1CCCN1C 82221815 FJPYHNNQRUJBBZ-IBGZPJMESA-N 426.996 4.775 0 1 IJAF Cc1ccc(Nc2ncc(C)c(-c3c[nH]c(C(=O)N[C@H](CO)c4ccccc4)c3)n2)c(C)c1 87613043 NBXZVLHZQNHFDO-HSZRJFAPSA-N 441.535 4.604 0 1 IJAF O[C@H](CNCCOc1ccccc1C(F)(F)F)COc1ccc2c(c1)[nH]c1ccccc12 96939569 ZPLNQEPVAFBUGP-MRXNPFEDSA-N 444.453 4.748 0 1 IJAF O=c1nc(-c2c(F)cccc2F)sn1-c1ccc(OC(F)(F)F)c(Cl)c1F 103177582 CXQLONCGCKVZPV-UHFFFAOYSA-N 426.725 4.930 0 1 IJAF Cc1nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)c(C)n1C 139692347 LXVFLMHZXSHNPX-UHFFFAOYSA-N 442.445 4.702 0 1 IJAF c1nc(N2CCC(COCCN3CCCC3)CC2)c2c(-c3ccsc3)csc2n1 146406944 AGCBLUNVDPIYDM-UHFFFAOYSA-N 428.627 4.749 0 1 IJAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OC[C@@H](C)N4CCCC4)cc3)oc2c1 168597283 PZLWHKZNPDOYFI-QZTJIDSGSA-N 446.551 4.608 0 1 IJAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(Nc2ccc(Oc3ccccc3)cc2)nc1 199946767 IIFWSQXMLIBJLE-UHFFFAOYSA-N 449.536 4.769 0 1 IJAF Cc1ccc(-c2csc(Cn3nc(Cc4nccs4)c4ccccc4c3=O)n2)cc1 209639899 MKGUMJNIORKTJB-UHFFFAOYSA-N 430.558 4.924 0 1 IJAF Cc1ccc(C[C@H](N)CNc2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)cc1 223665912 WEGANCGDKWNYPL-IBGZPJMESA-N 429.593 4.922 0 1 IJAF Cc1ccc(NC(=O)C2(C(=O)Nc3ccc(-c4cccc5onc(N)c45)cc3)CC2)cc1 299856757 BZGJUTZZQBDUPQ-UHFFFAOYSA-N 426.476 4.743 0 1 IJAF O=C1[C@H]2CC=C[C@H]1C[C@H](c1nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]1)C2 586883409 BTXKSRYUUBQYRP-KKUMJFAQSA-N 441.940 4.656 0 1 IJAF O=S(=O)(Cc1nc2cc(Cl)cc(Cl)c2[nH]1)Nc1ccc(N2CCCCC2)cc1 586951575 YZBBRNWHWYWDQV-UHFFFAOYSA-N 439.368 4.802 0 1 IJAF Brc1cnc2[nH]c(CSc3nnc(C4CC4)n3Cc3ccccc3)nc2c1 586965223 GWXYXWAIKWZFOU-UHFFFAOYSA-N 441.358 4.530 0 1 IJAF Cc1cc(C)c2[nH]c([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)nc2c1 586977430 GNPVARWUEQMIQW-ZDUSSCGKSA-N 439.151 4.653 0 1 IJAF CCOc1ccccc1[C@](N)(c1nc2ccc(Br)c(F)c2[nH]1)C(F)(F)F 587093574 UTYRSRGMZWHDIR-INIZCTEOSA-N 432.215 4.628 0 1 IJAF CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2cc(Br)cc(F)c2[nH]1 587198459 LFHORSGADRYSRY-UHFFFAOYSA-N 439.288 4.990 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1c(-c4ccc(Br)cc4)noc1C)[C@@H](C2)C3=O 587419050 RQLOGBUIJCBBSK-YCRPNKLZSA-N 426.266 4.910 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1cc(Br)c3c(c1)OCCCO3)CC2=O 587458032 FLGCZVCPMOHXFI-SFHVURJKSA-N 433.298 4.975 0 1 IJAF CCCc1c(O)ccc2c1O[C@](c1ccc(F)cc1F)(C1CCN(C(C)=O)CC1)CC2=O 587466619 MOWWOYYNCUAWCZ-VWLOTQADSA-N 443.490 4.742 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn3cccc(Br)c3n2)N1 587686631 WWMLXXGVKRISPP-FVMDXXJSSA-N 439.126 4.622 0 1 IJAF COC(OC)c1c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccnc1Cl 587704208 IRYUWROCRBWMNL-FVMDXXJSSA-N 429.717 4.552 0 1 IJAF CC(C)N1C=C(C(=O)O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587766791 HJXRVKQVWBKTOX-DMZKTXOQSA-N 445.332 4.563 0 1 IJAF COc1ccc([C@@]2(CCCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587808956 OYDALDTXTBVTGV-YEJXKQKISA-N 436.321 4.630 0 1 IJAF CCc1ccc(NCC[C@@]2(c3ccc(OC)cc3)NCCc3nc4ccccn4c32)cc1 962979944 BFCCAKGYPCDYRG-MHZLTWQESA-N 426.564 4.797 0 1 IJAF COc1cccc2c3c(cnc12)CCN[C@@H]3c1cn(C2CCCC2)nc1-c1ccccn1 963062853 XRNGTDWCZMMOKU-AREMUKBSSA-N 425.536 4.852 0 1 IJAF COCCCN1CC=C(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1 1857581091 LZWOMTNGNYIPKG-UHFFFAOYSA-N 441.959 4.798 0 1 IJAF Cc1cc(CNC(=O)[C@]2(C(F)(F)F)C[C@H](CCC3CCCCC3)CCCO2)nn1C 13829075 BQCSLGWVSYQPKQ-RXVVDRJESA-N 429.527 4.823 0 1 IJAF COc1ccc2c(c1OC)-c1cc(ccc1O)CCC(=O)O[C@@H]1C[C@@H]3CCCCN3[C@@H]2C1 14828690 RYMSMTOEKVDTDB-WAOWUJCRSA-N 437.536 4.624 0 1 IJAF endogenous,in-man O=C1NC(=O)/C(=C/c2ccc(OC[C@@H]3CCCN3c3ccc4ccccc4n3)cc2)S1 26576324 JIBLNZSJYOASMR-SBGXLDQMSA-N 431.517 4.607 0 1 IJAF Cc1ccc(Cl)cc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1 27727040 GFUFMFYMQFMSSE-UHFFFAOYSA-N 427.976 4.514 0 1 IJAF O=C(Cc1ccc[n+]([O-])c1)Nc1cccc(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)c1 45302690 XFRDVPOQABXEAP-UHFFFAOYSA-N 438.462 4.851 0 1 IJAF COc1cc2nc(NCCCn3ccnc3)nc(NC[C@H](C)c3ccccc3)c2cc1OC 82126656 WVZRGTLNVDUANS-SFHVURJKSA-N 446.555 4.561 0 1 IJAF COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3ccc(OC(F)(F)F)cc3)ccc1O2 95579849 BTRULLDBMGKWLY-QFIPXVFZSA-N 442.393 4.955 0 1 IJAF O=C(O)Cn1c2c(c3cc(F)cc(Cl)c31)CN(C(=O)c1cccc3ccccc13)CC2 96271038 WDQRLTKGVOVSCZ-UHFFFAOYSA-N 436.870 4.870 0 1 IJAF O=C(CC(F)(F)F)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1 169035176 XLYRRJFZVKDMFE-IZAXUBKRSA-N 438.534 4.818 0 1 IJAF COC(=O)[C@@H](C[C@]1(C)C[C@@H]2CC[C@@H]1C[C@@H]2C(C)(C)CCNC(=O)CCC(C)C)C(=O)O 169363406 XFCUISZFGUBJPI-MDFABALLSA-N 437.621 4.662 0 1 IJAF COc1cc(OCC(C)(C)C(=O)O)ccc1-c1ccc(-c2ncc(C(F)(F)F)[nH]2)cn1 205343912 SCKAADPVOJQLBA-UHFFFAOYSA-N 435.402 4.656 0 1 IJAF O=S(=O)(Nc1nccs1)c1ccc2c(N3CCC[C@@H]3c3ccccc3)nccc2c1 215504891 YRONGUBVRZOOEW-HXUWFJFHSA-N 436.562 4.834 0 1 IJAF C[C@@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CC[C@H](CO)CO2 257499256 NZQMLFKQRZBSPM-IEYGKPMNSA-N 430.629 4.686 0 1 IJAF CCC(=O)N(c1ccc(F)c(F)c1)C1CCN(Cc2ccc3c(c2)CCC[C@H]3N)CC1 473136369 QKDBCDVGXQIIGL-XMMPIXPASA-N 427.539 4.709 0 1 IJAF Cc1c(Cl)ccc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc12 586944456 RDRCQIYKQLXFMD-UHFFFAOYSA-N 431.970 4.774 0 1 IJAF FC1(F)Oc2cc3nc(-c4cc(-c5ccccc5)nc5c(Cl)cnn45)[nH]c3cc2O1 587081355 OPQKSAGBWYJVRL-UHFFFAOYSA-N 425.782 4.915 0 1 IJAF Fc1ccc(-c2nc3cccc4c3c(c2CCN2CCN(c3ccccn3)CC2)CC4)cc1 587211991 AHAJONPELVJKBB-UHFFFAOYSA-N 438.550 4.899 0 1 IJAF CCOC(=O)c1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)nc1C 587338908 OUUDIEQHSBOLEO-BVAGGSTKSA-N 449.478 4.994 0 1 IJAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cn1cc(C)cn1 587578590 ATDZTIJNNCMDNO-OZXSUGGESA-N 442.471 4.657 0 1 IJAF Cn1ccnc1COc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587579648 VHMMIHOFPDRLJP-ZEQKJWHPSA-N 442.471 4.582 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(OCCN2CCCC2)cc1 587593192 JYCKRLAXPCEHJN-ZEQKJWHPSA-N 431.488 4.570 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCOc3ccc(Br)cc32)N1 587682316 LFTDEHXRGHUKPW-MLCYQJTMSA-N 441.138 4.911 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(C(F)(F)F)nc3sccn23)N1 587723400 WOXLZDTVXHJBEL-KRTXAFLBSA-N 434.256 4.940 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccn(COc2cc(C)ccc2C)n1 587872673 QTJGTNYTWJAPCV-UHFFFAOYSA-N 434.471 4.626 0 1 IJAF COc1ccc([C@]2(c3cccc4ccccc34)N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1 962894361 IVLBJKHFGKWAJZ-BDYUSTAISA-N 427.475 4.878 0 1 IJAF CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)C(C)(C)c3ccccc3)c2)CC1 1772579105 YWKGICVYAZZSDI-UHFFFAOYSA-N 435.612 4.730 0 1 IJAF CC(C)(C)c1noc(-c2ccc(Cl)cc2F)c1C(=O)N[C@@H](CO)Cc1ccccc1 775809 LHMXYTIQRGAFFI-MRXNPFEDSA-N 430.907 4.765 0 1 IJAF CCCCCCC1=NO[C@H](c2ccccc2OCC)[C@H]1C(=O)NCCCN1CCCC1 4211897 YLJHOKMEPZYOSP-BJKOFHAPSA-N 429.605 4.701 0 1 IJAF COc1ccccc1-c1ccc(CN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc32)cc1 45349599 ONZSDPAPVRYQQX-UHFFFAOYSA-N 427.378 4.990 0 1 IJAF CC(C)(C)c1cc(NS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc(C(C)(C)C)c1 73141553 QRGOLFHHPURHPC-UHFFFAOYSA-N 429.586 4.612 0 1 IJAF CCCCOCCOC(=O)[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(C)C 82082756 JVYPZINRSUSZHW-JOCHJYFZSA-N 438.524 4.609 0 1 IJAF CCCC[C@@H](CC)CNC(=O)[C@@H]1C[C@@H](O)CN1c1nc(-c2ccc(Cl)cc2)cs1 82194451 IHJNCTQWPMURHT-ZTNFWEORSA-N 436.021 4.736 0 1 IJAF CCCOc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OCC)c(OCCC)c2)ccc1O 95581494 LWXYFUMJTCIFPS-LEWJYISDSA-N 442.552 4.943 0 1 IJAF COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)NC2CCCCC2)[C@H](CO)N3C)c1 95795573 MXKYDAPAVVDVMX-ZSQFBXSQSA-N 449.595 4.578 0 1 IJAF C[C@]12O[C@H](c3ccccc3)[C@H](c3ccccc3)N1C(=O)[C@@]1(C(=O)OCc3ccccc3)C[C@@H]12 102920139 COQHVGKKFNVPQW-ZKLQLPHCSA-N 439.511 4.807 0 1 IJAF COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)SCCC3)c(F)c1F 103259162 VPEQLXGMFMCNLB-UHFFFAOYSA-N 443.475 4.839 0 1 IJAF CN1CCC[C@@H]1CCNCC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 146568576 WWIMWVVXMBIKLF-OAQYLSRUSA-N 435.641 4.649 0 1 IJAF CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2cccnc12)C(=O)C1CC1 208542128 CZGZFDOOOYDJSX-UHFFFAOYSA-N 445.441 4.565 0 1 IJAF C[C@@H]1[C@@H](CC(=O)O)c2cc(OCc3ccncc3)ccc2N1C(=O)c1ccc(Cl)cc1 299857867 DEZYCXTVBRSFFZ-FOIQADDNSA-N 436.895 4.921 0 1 IJAF COC(=O)c1ccc(Oc2ccc3nc(/C=C/S(=O)(=O)c4ccccc4)[nH]c3c2)cc1 586924771 VLZDWQCNOZPZHG-BUHFOSPRSA-N 434.473 4.586 0 1 IJAF C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4ccc(C(=O)c5ccccc5)cc4[nH]3)cc2N1 587123184 HBNJZLAGKRPWQH-KZULUSFZSA-N 425.414 4.965 0 1 IJAF CC[C@@H](Oc1ccccc1F)c1nc2c(I)cnc(Cl)c2[nH]1 587156596 XAAKAKOBUKECAU-SNVBAGLBSA-N 431.636 4.885 0 1 IJAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2ccc(F)c(F)c2[nH]1 587221123 VFKVGBYTSYBDSS-QGZVFWFLSA-N 445.466 4.931 0 1 IJAF CC(C)(C)OC(=O)N[C@@H](c1nc2cccc(I)c2[nH]1)C1CCCC1 587225852 NCJLQZFLVXCWPX-CQSZACIVSA-N 441.313 4.924 0 1 IJAF CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1c1nc2c(Br)cnc(Cl)c2[nH]1 587233097 HTTQHWQYCOPLIP-MWLCHTKSSA-N 429.746 4.925 0 1 IJAF CC1(NC(=O)OC(C)(C)C)CC2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587330430 BPHCAIKAPQVRHX-NNAHLOSHSA-N 427.472 4.706 0 1 IJAF COc1ccc(COc2cccc(OC)c2[C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587445266 YBRFHGCLQYKLEP-NFQMXDRXSA-N 446.499 4.954 0 1 IJAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(OC)c1OC(F)F 587554313 HVAXXLKVPSXQIO-NQIIRXRSSA-N 444.386 4.714 0 1 IJAF Cn1cc(C(=O)c2ccccc2F)cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587568881 OVKXNDBMFAAGIG-ATIYNZHBSA-N 443.430 4.804 0 1 IJAF C[C@H]1C[C@]2(C[C@@H](C)N1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587582533 MDNCFMOTKJPNMR-IEJSTOHGSA-N 439.508 4.901 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(F)c(F)c2)(C2CCNCC2)N1 587726243 WJSUHRRPGKEHRZ-GTJPDFRWSA-N 439.319 4.644 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(C(=O)OC(C)(C)C)C2(C)C)N1 587771736 XCYXHDDMYMOYOZ-YUNKPMOVSA-N 427.358 4.737 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](COc2ccc(C(=O)O)cc2)(C2CC2)N1 587791203 JEJBFIBSKRJUTB-GTJPDFRWSA-N 434.305 4.505 0 1 IJAF CCOC(=O)c1oc2c(c1C)[C@@]1(CCC2)N[C@H](C)Cc2cc(Br)c(F)cc21 587827532 JYTQRWQAWQHRCR-FIKIJFGZSA-N 436.321 4.780 0 1 IJAF Cc1cc(=O)oc2cc(OC[C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)ccc12 587840425 JBDCASWJBJBHHR-DMZKTXOQSA-N 446.316 4.831 0 1 IJAF CCCCNc1nc(C)c([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)s1 587851288 IJZSIQVXCSANGI-WYRIXSBYSA-N 426.399 5.363 0 1 IJAF CN[C@@H]1CCC2=CC3=CC[C@]4(C)[C@H]([C@H](C)N(C)C(C)=O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@H]2C1(C)C 2356833532 KHGMPIKCFBZSOQ-OUBPZENDSA-N 442.688 4.937 0 1 IJAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2ccccc2F)cc1 4053317 YVVTZKYIQUFFFJ-NOZRDPDXSA-N 432.495 4.675 0 1 IJAF CCOc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCc1ccccc1N 4080228 KBLOPEIBFYQFKJ-VWNXMTODSA-N 449.938 4.729 0 1 IJAF CCc1ccc(-c2cn3c(n2)sc2cc(C(=O)N4CCC5(CC4)OCCO5)ccc23)cc1 9406459 JLWAQKVHFSDCFF-UHFFFAOYSA-N 447.560 4.758 0 1 IJAF CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCCC3=O)cs2)CC1 13445411 GNTLDZVFSGMZMM-UHFFFAOYSA-N 441.641 4.760 0 1 IJAF CN1c2ccc(Cl)cc2C(c2ccccc2)=NC[C@@H]1CCNC(=O)c1ccc(F)cc1 13525991 FLRKSGDCJCTWFD-NRFANRHFSA-N 435.930 4.955 0 1 IJAF C[C@H]1CC(C)(C)N(C(=O)CN2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc21 22941333 IHQUTAVKEAOLLM-IBGZPJMESA-N 426.004 4.777 0 1 IJAF O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OCc2ccc(F)cc2F)O1 29408756 MPJXGJJRCNOWNK-LRPXVYOUSA-N 429.246 4.930 0 1 IJAF C[C@H](CCc1ccccc1)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21 43746412 SOWNFUYKOJOTFG-ADCSMLMYSA-N 449.554 4.775 0 1 IJAF biogenic COc1ccc2c(c1)CCn1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c1N2 45339297 ISLJGWSVOJRVPX-UHFFFAOYSA-N 426.476 4.750 0 1 IJAF O=C1c2ccccc2[C@](O)(c2ccc(Cl)cc2)N1Cc1ccc(Br)cc1 66111890 QAMBGJZBFAREOH-OAQYLSRUSA-N 428.713 4.952 0 1 IJAF COc1ccc(NC(=O)C[C@@H]2C(=O)N(CCc3ccccc3)C[C@H]2Cc2ccccc2)cc1 72137814 GUDDUGPDVORUFR-BVAGGSTKSA-N 442.559 4.584 0 1 IJAF CNc1nc(Nc2c(C)cc(C)cc2C)nc(NC2CCN(Cc3ccccc3)CC2)n1 73295008 HQCLXWHULZBHIQ-UHFFFAOYSA-N 431.588 4.659 0 1 IJAF CN1CCC[C@H]1CCn1c(-c2ccoc2)nc2c(NCCCc3ccccc3)ncnc21 82179901 UYHCUOYHYQXUPN-NRFANRHFSA-N 430.556 4.615 0 1 IJAF Cc1sc(N)c(C(=O)c2ccc(Cl)cc2)c1CN1CCN(Cc2ccccc2)CC1 95556937 HYXHXEHHOZDASV-UHFFFAOYSA-N 440.012 4.841 0 1 IJAF O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1 103179584 CIUKHGZGONCVIY-UHFFFAOYSA-N 429.810 4.832 0 1 IJAF CN(CCCC(c1ccccc1)c1ccccc1)[C@@H](CCN)C(=O)NCc1ccc(F)cc1 169349903 GTVKVGHYJRVQGJ-MHZLTWQESA-N 447.598 4.703 0 1 IJAF C[C@H](NC(=O)C(C)(C)C)c1ccc(O[C@@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1 169709720 NAJXZPHMRRQYIU-MAUKXSAKSA-N 435.490 4.981 0 1 IJAF CCC1C[C@@H]2C(=O)[C@H](C1)[C@H](c1cc(OC)ccc1OC)N[C@H]2c1cc(OC)ccc1OC 195521023 LRCBRQMTKMCJDD-HQWCXDMPSA-N 439.552 4.728 0 1 IJAF Cc1nc2c(OCC3CCCCC3)cccn2c1C(=O)N[C@@H](CC(=O)O)c1ccccc1 205600901 IKFCZTKWJFICLB-FQEVSTJZSA-N 435.524 4.548 0 1 IJAF CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2ccc3c(c2)CC(=O)N3)c(F)c1 224798281 FPYCTURMLXDRTC-UHFFFAOYSA-N 438.524 4.731 0 1 IJAF CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2ccc3[nH]nc(N)c3c2)c(F)c1 224819569 BFEQZAZBLCZIBD-UHFFFAOYSA-N 438.528 4.695 0 1 IJAF CN(C)[C@]12C[C@H](OC(=O)CN3CCCC3)[C@H]([C@@H](c3ccccc3)C1)[C@H](c1ccccc1)C2 253661086 YKKIOWWYLWUABG-WKWWZUSTSA-N 432.608 4.676 0 1 IJAF COc1ccc(F)cc1-c1ccnc2[nH]c([C@H]3CC[C@H](NC[C@H]4C[C@H]4C(=O)O)CC3)cc12 473162461 CEWUZDSTHUFKMS-FXRXJOCMSA-N 437.515 4.714 0 1 IJAF CCCn1cnc2cc(-c3nc4c(Br)ccnc4[nH]3)cc(Br)c21 587004452 TVYICHJRBLEMLJ-UHFFFAOYSA-N 435.123 4.910 0 1 IJAF CN(C)CCOc1ccc2[nH]c(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)nc2c1 587081315 NQWMVRMENJHILH-UHFFFAOYSA-N 432.915 4.533 0 1 IJAF COc1cccc2nc(CCN(C)C(=O)OCC3c4ccccc4-c4ccccc43)[nH]c12 587194140 MJQARDGPFRVQML-UHFFFAOYSA-N 427.504 4.995 0 1 IJAF O=C1c2ccc(O)cc2O[C@](Cc2ccc(Cl)cc2)(C(=O)O)[C@@H]1c1ccc(F)cc1 587336619 YZZSNNVPMMOFND-OFNKIYASSA-N 426.827 4.610 0 1 IJAF CC(C)(C)OC(=O)N1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587336984 AZNRLIACDJEBGS-FQEVSTJZSA-N 427.472 4.660 0 1 IJAF O=C(O)CC[C@]1(c2cc(F)ccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338077 WMGQFDUSUIWLEO-LADGPHEKSA-N 442.389 4.929 0 1 IJAF COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1Oc1nc(Cl)ncc1F 587386264 UZXVITIWIMEVAV-KRWDZBQOSA-N 429.835 4.667 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](c1cccs1)(c1sc(C)nc1C(=O)O)CC2=O 587492905 DBGWLMQOFKBRDH-NRFANRHFSA-N 429.519 4.778 0 1 IJAF C[C@@]1(c2cc3c(cc2Br)OCCO3)CC(=O)c2ccc3c(c2O1)CCCC3 587499304 SGEXZLFXZPXWGI-QFIPXVFZSA-N 429.310 4.980 0 1 IJAF COC(=O)C[C@]1(c2c(C)cc(C)cc2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587591101 FSVNVLXOPIFCGY-JYFHCDHNSA-N 432.472 4.738 0 1 IJAF COc1ccc([C@]2(C3CCOCC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587609607 OGJULRXPBLDZCE-JYFHCDHNSA-N 432.472 4.685 0 1 IJAF C[C@H](Oc1ccc2c(c1)CCC2)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656863 SHRZQUVZEHDRRB-HNNXBMFYSA-N 446.453 4.938 0 1 IJAF COc1ccc([C@@]2(C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587708655 CVSGZZBCIBFROQ-MLCYQJTMSA-N 448.254 4.946 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(SCC(=O)O)cc2F)N1 587725068 NAOWZCSXDOEVKR-APBUJDDRSA-N 442.325 4.702 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(N3CC(C)(C)C3=O)c2)N1 587759629 HHBTZKQSCCYMHW-MCMMXHMISA-N 431.349 4.759 0 1 IJAF CC(C)CCN1C(=O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587767344 IUOHGNGRRGTVCH-FPTDNZKUSA-N 431.349 4.759 0 1 IJAF CCN(CC)CCC(=O)N1CC2[C@@H](c3ccccc3)CC(N(C)C)(C[C@@H]2c2ccccc2)C1 653869276 VVWDCAMHHXXWPM-QTYIPSGNSA-N 447.667 4.839 0 1 IJAF COc1cc(N(CC2CC2)c2ccc3c4c(cccc24)CC3)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O 914431314 FQHWQFIPEVBFKT-SFTDATJTSA-N 442.515 4.794 0 1 IJAF CN1CCc2c(Br)cccc2[C@@]1(c1ccccc1)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 963290414 VIQXCBJUTNUASG-WMIQOUIFSA-N 440.381 4.928 0 1 IJAF COC(=O)c1cc(=O)c2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2[nH]1 1857763897 LORPJLDVRMGZNG-UHFFFAOYSA-N 439.777 4.631 0 1 IJAF Fc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CCc3c([nH]c4ccccc34)C2)cc1 1857764042 JLGAJEHOQKRGPM-DEOSSOPVSA-N 430.531 4.946 0 1 IJAF CCCCCC=CCC=CCCCCCCCC(=O)O[C@@H](CO)COP(=O)(O)O 2356384840 PALVOIADDFXQGT-FQEVSTJZSA-N 434.510 4.813 0 1 IJAF CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)C[C@H]4CC5=C(C[C@@]4(C)[C@@H](O)[C@@H]23)C(=O)OC5)C1(C)C 2356621525 FKMXCQXBHNFPOC-BAAOQAHESA-N 444.612 4.811 0 1 IJAF CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCc2ccccc2N)cc1 772587 OGKRFWLCTUHYMH-UPVQGACJSA-N 449.938 4.729 0 1 IJAF CCOc1ccc(-c2onc(-c3ccccc3F)c2C(=O)N[C@H](CO)[C@@H](C)CC)cc1 775093 ZZRICRSHTUKWAU-MGPUTAFESA-N 426.488 4.683 0 1 IJAF Cc1ccc(CNC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2cn(C)c3ccccc23)cc1 4793649 PBLNCLHYDZMRAY-FTJBHMTQSA-N 437.543 4.714 0 1 IJAF C[C@]12CC[C@]3(C1)[C@H](C[C@@H]2O)C[C@@H](OC(=O)c1ccccc1)[C@H]1[C@]3(C)CCC[C@@]1(C)CO 25989480 GRHQTTJLYWYUIY-FYYDMWDQSA-N 426.597 4.978 0 1 IJAF CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc(Cl)cc2)[nH]1 42877927 DHQXWGLSHGBIEK-NRFANRHFSA-N 445.007 4.769 0 1 IJAF COc1cc(CCNc2ncc(-c3ncc(C)o3)c(-c3ccc(F)cc3)n2)cc(OC)c1 82164750 HUMZNPYHXTZOAC-UHFFFAOYSA-N 434.471 4.918 0 1 IJAF C[C@@H](CNc1ncnc2c1nc(-c1cccnc1)n2CC[C@@H]1CCCN1C)c1ccccc1 82188125 AKVPLQDRUWUYAH-UGKGYDQZSA-N 441.583 4.588 0 1 IJAF COc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1Nc1nccc(-c2cccnc2)n1 96907231 HLJBZHSCDRMCLN-UHFFFAOYSA-N 432.871 4.592 0 1 IJAF O=C(Nc1ccc2c(c1)OCO2)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(/C=C/c2ccccc2)cc1 100107224 VIJBDYLSFVMFRH-NITDQJKBSA-N 439.515 4.557 0 1 IJAF O=C(CN1CCCC1)NCc1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1 145591821 JJMALNUNKLAYCQ-QFIPXVFZSA-N 449.576 4.714 0 1 IJAF CCOC(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)N(c2ccccc2)O[C@@]12C(=O)Nc1ccccc12 169327944 MLBFYJQBBAZMML-SGIRGMQISA-N 448.906 4.860 0 1 IJAF O=C(c1ncc(I)o1)[C@H]1COc2cc(Oc3ccccc3)ccc2C1 169336453 YDCZMFFBXORDCN-CYBMUJFWSA-N 447.228 4.506 0 1 IJAF O=C(NC[C@@H](c1ccc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1ccccc1Cl 207604704 DKPFRKQJBIIBNK-INIZCTEOSA-N 447.835 4.956 0 1 IJAF Nc1ccccc1NC(=O)c1ccc(CNCc2nc(-c3ccc(Cl)cc3)no2)cc1 299856268 CQHWRSUFZNEJSA-UHFFFAOYSA-N 433.899 4.514 0 1 IJAF Cc1c(Br)cc2nc([C@H](C)NC(=O)c3cc4c(C)nn(C)c4s3)[nH]c2c1C 587038335 RBTLNIAXNRMMFC-NSHDSACASA-N 446.374 4.690 0 1 IJAF COC(=O)c1cc2nc(-c3noc(C)c3COc3ccc(Cl)cc3)[nH]c2cc1OC 587075841 LMCGSTSZIPLQQX-UHFFFAOYSA-N 427.844 4.554 0 1 IJAF CCOc1ccccc1[C@@](N)(c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)C(F)(F)F 587091101 BJDURUCKNDBLQK-HSZRJFAPSA-N 439.437 4.957 0 1 IJAF Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1-c1nc2ccc(-n3cnnn3)cc2[nH]1 587121828 MRYVDPCTQQHFQJ-UHFFFAOYSA-N 443.414 4.536 0 1 IJAF CCCc1nc(-c2nc3cnc(C(F)(F)C(F)(F)F)cc3[nH]2)nn1-c1ccccc1F 587156359 MSOUPSYXVBCOJA-UHFFFAOYSA-N 440.351 4.951 0 1 IJAF CCOC(=O)[C@]1(c2ccc(F)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330306 GTZUJCMSOHEXEE-ZJSXRUAMSA-N 442.389 4.627 0 1 IJAF CCN1C(=O)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(C)cc(Br)c21 587499012 QHHATFLITIZVKX-HSZRJFAPSA-N 440.337 4.864 0 1 IJAF O=C1C[C@@H](c2ccc(OCCN3CCOCC3)c(Cl)c2)Oc2c1ccc1c2CCCC1 587504987 KEEHTQXWOWPLFP-DEOSSOPVSA-N 441.955 4.636 0 1 IJAF CCOC(=O)C[C@@]1(Cc2cccc(F)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587732541 NVLUZDDWZXHUAE-LRTDBIEQSA-N 438.312 4.653 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(NC(=O)OC(C)(C)C)nc2)N1 587740229 DGTUCYLZSNSKIP-VOJFVSQTSA-N 436.325 4.954 0 1 IJAF COc1ccc(-n2cc([C@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)cn2)cc1 587762538 FUDHZFUYDSZUBM-ZSEKCTLFSA-N 430.321 4.580 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)C[C@@H](c3ccc4c(c3)OCO4)C2)N1 587836573 ALRSPXLSGKNCPQ-SIMDFCGZSA-N 446.316 4.583 0 1 IJAF CC(=O)c1ccc2c(c1)[C@@H](c1ccc(C)c(F)c1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962629414 OAALFFYLOVCRJM-LEWJYISDSA-N 427.472 4.673 0 1 IJAF COc1ccc2c(c1OC)C1(CC(c3ccc(F)cc3)C1)N(C(=O)c1ccccc1N)CC2 963161790 VNXQIJSYCXEHQX-UHFFFAOYSA-N 446.522 4.897 0 1 IJAF CCOc1c(Br)cc(Br)cc1[C@@H]1NCCc2ccc(O)cc21 963328804 JFNMCURHQYWHEO-MRXNPFEDSA-N 427.136 4.551 0 1 IJAF COc1c(OCC2CC2)ccc2c1CCN(Cc1ccc([C@H](C)NC(=O)C3CC3)cc1)C2 1772569913 TVPRTRSYOUTGBR-SFHVURJKSA-N 434.580 4.630 0 1 IJAF O=C(Nc1ccc(Cl)cc1)[C@@H]1CN(C(=O)c2cc(-c3ccco3)ccn2)CC(F)(F)C1 1772580709 YKYUBJAVAAYQAL-HNNXBMFYSA-N 445.853 4.731 0 1 IJAF Cc1cc(-c2noc([C@@H]3CCCN3C(=N)N)n2)ccc1OCc1ccc(C(F)(F)F)cc1 1857562546 KQJGYJKNZOHHSM-KRWDZBQOSA-N 445.445 4.673 0 1 IJAF COC(=O)c1ccc(-c2cnc3ncn([C@H](C)c4cc5cccnc5cc4C)c3n2)cc1F 1857613109 VXNKSBIGYRUXLJ-OAHLLOKOSA-N 441.466 4.885 0 1 IJAF CNC(=O)c1cc(Oc2ccc(C3=NN[C@@H](c4ccc(Cl)c(Cl)c4)C3)cc2)ccn1 1857647044 UKVRZTVJWWHKMG-HXUWFJFHSA-N 441.318 4.979 0 1 IJAF C[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](O)C[C@]1(O)C(C)(C)[C@H](OC(=O)c3ccccc3)CC[C@@]21C 2356653742 JENJAVUBNFGCEZ-PQIQWKGASA-N 438.564 4.719 0 1 IJAF CC[C@H](C)[C@H](CO)NC(=O)c1c(-c2ccc(OC)cc2)noc1-c1c(F)cccc1Cl 776892 FUWWYZAUYQZFDT-UGSOOPFHSA-N 446.906 4.947 0 1 IJAF COc1cc(-n2cnc3cc(-c4ccccc4)sc3c2=O)ccc1OCCN1CCCC1 3815931 IVRCHBYBKXRNIC-UHFFFAOYSA-N 447.560 4.597 0 1 IJAF Cc1sc2ncnc(Nc3cccc(Cl)c3)c2c1S(=O)(=O)N1CCC(C)CC1 4799567 IHZYCWADRVTANB-UHFFFAOYSA-N 436.990 4.817 0 1 IJAF CCCCOC1=C(C(=O)O)[C@@H](c2ccc3c(c2)OCO3)Oc2cc(OCCC)ccc21 13473371 QMMPJBLUTFEACX-JOCHJYFZSA-N 426.465 4.950 0 1 IJAF CCCCn1c(Sc2nc3cccc(Br)c3s2)nc2c(N)ncnc21 14974466 IALDHNPJIRAPBQ-UHFFFAOYSA-N 435.376 4.732 0 1 IJAF CC(C)COC(=O)n1c2cc(C(F)(F)F)ccc2c2oc(C(=O)N3CCOCC3)cc21 26378790 WMHWROHBLWJJHA-UHFFFAOYSA-N 438.402 4.519 0 1 IJAF COc1ccc([C@@H](c2ccc(C(C)C)cc(=O)c2O)c2c(O)oc3ccccc3c2=O)cc1 28218177 JPMNEDLMHZNYFM-QHCPKHFHSA-N 444.483 4.877 0 1 IJAF Nc1cccc2cccc(NC(=O)CCCCCc3nc(-c4ccccc4)cc(=O)[nH]3)c12 29055197 JNMLDLIEXAOVGU-UHFFFAOYSA-N 426.520 4.914 0 1 IJAF Fc1ccc(-c2nn3c(N4CCCC4)nccc3c2-c2ccnc(NC3CCCC3)n2)cc1 34271450 ANALSIDNQYHQFL-UHFFFAOYSA-N 443.530 4.947 0 1 IJAF COc1ccccc1N1CCN(CCCCCNC(=O)c2ccc3ccccc3c2)CC1 58591673 WUTIBZPSZGYSGD-UHFFFAOYSA-N 431.580 4.571 0 1 IJAF CC(C)Oc1cc([C@H](C2=CCC(=O)N=C2)c2ccc(C(C)(C)O)nc2)ccc1OC(F)F 66079094 MXGQVDSEUAMHDO-QFIPXVFZSA-N 444.478 4.757 0 1 IJAF CCCC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccccc3)n2CC)cc1 84691005 QSCONUGUXZOCTK-UHFFFAOYSA-N 437.569 4.624 0 1 IJAF O=C(O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4=C(c4ccccc4)c4ccccc4)[C@@H]3C2=O)c1 100842485 GINQQBLQHJBPNW-PWGHIRGTSA-N 447.490 4.808 0 1 IJAF O=C(COc1ccccc1)N1CCCC[C@@H]1c1csc([C@H]2COc3ccccc3O2)n1 118598366 OZIMEXOBQSUTGI-DENIHFKCSA-N 436.533 4.788 0 1 IJAF CCCCOc1cccc([C@H]2[C@@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2Cc2ccco2)c1 169689233 YMZIQFJAYPCFMK-VXKWHMMOSA-N 435.476 4.512 0 1 IJAF COc1ccccc1[C@@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2cscn2)cc1 169696122 OFNMSFCYDODDPE-DHIUTWEWSA-N 448.544 4.707 0 1 IJAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccc(C)cc2)nc1-c1cc(Cl)ccc1F 203327117 WJIKJHONLZTPCR-IBGZPJMESA-N 442.874 4.804 0 1 IJAF CCOC(=O)NCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 261109225 HTMXEXWJBFVUFS-YKELLFJTSA-N 435.649 4.749 0 1 IJAF COc1ccc(N(CC(=O)NCCCSc2ccccc2)C(=O)c2ccccc2)cc1 299840457 WXEDHUUZFPFRQN-UHFFFAOYSA-N 434.561 4.641 0 1 IJAF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(F)cc1 299885625 VTCZHDRRMPJKNI-YPZMREEHSA-N 429.488 4.621 0 1 IJAF CCS(=O)(=O)c1ccccc1-c1nc2cc(Br)c(Br)cc2[nH]1 586921966 IVCPVIWKBJXEOR-UHFFFAOYSA-N 444.148 4.549 0 1 IJAF O=C(Cc1ccsc1)N1[C@H](c2nc3ccc(Br)nc3[nH]2)C[C@H]2CCCC[C@H]21 587028236 XHOLVWHCVGSHDQ-BMFZPTHFSA-N 445.386 4.857 0 1 IJAF Cc1cc(Cl)cc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c12 587169721 IPYWBJHEOAHXGP-HXUWFJFHSA-N 429.904 4.732 0 1 IJAF O=S(=O)(N[C@H](c1ccccc1)c1nc2ccc3c(c2[nH]1)CCCC3)c1ccc(F)cc1 587171646 SNKOQQXKIXKSRH-JOCHJYFZSA-N 435.524 4.649 0 1 IJAF CC(C)(C)OC(=O)N[C@@H](Cc1nc2cc(Br)cc(C(=O)O)c2[nH]1)C(C)(C)C 587203622 GATRABLREKKASV-ZDUSSCGKSA-N 440.338 4.506 0 1 IJAF Cc1ccc([C@]2(c3ncccn3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587333901 DAYJIDXJRHBWEY-OZXSUGGESA-N 426.447 4.932 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1ccc(OC)c(COc4ccc5c(c4)OCO5)c1)[C@@H](C2)C3=O 587454064 RHRWYYQCITUMSA-SIBVEZHUSA-N 446.455 4.500 0 1 IJAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(O)cc1Br 587542072 WMBRURSHUYIASN-GHTZIAJQSA-N 443.249 4.572 0 1 IJAF CC[C@]12CC[C@@H]3[C@H](CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@@]43C)[C@@H]1CC[C@@]2(C)O 587560105 AYDWVISGFRJJON-LPEJMYRXSA-N 435.568 4.759 0 1 IJAF O=C(O)c1cc(Br)ccc1-n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587656146 BEUIXIAPRPOPSZ-UHFFFAOYSA-N 439.240 4.653 0 1 IJAF Cc1c([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)nnn1-c1ccc(Cl)cc1 587694017 GAMFKUQDDWRTHR-BIBXISHDSA-N 449.755 4.928 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)N1 587770346 PXYRNZOCBFMUKW-PZSREKOKSA-N 443.357 4.536 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(C(=O)OC(C)(C)C)[C@H](C)C2)N1 587771600 UIBHBBVQQDKYAT-RDXCRGQUSA-N 427.358 4.737 0 1 IJAF CCOC(=O)[C@@]1(c2ccc(SC)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587845866 ONXJDAXYINUXKF-ODXCJYRJSA-N 438.362 4.651 0 1 IJAF Cc1cc(=O)oc2cc(OCc3cn(CC4=C(Cl)c5ccccc5OCC4)nn3)ccc12 653773173 GKRYJKFSMCHWOS-UHFFFAOYSA-N 449.894 4.705 0 1 IJAF Fc1nc(N2CCCC2)ccc1[C@H]1c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962643731 VUMHFJJLJZSXMC-BKMJKUGQSA-N 428.555 4.657 0 1 IJAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@](c2ccc(F)cc2)(c2cccc(F)c2)N1 962960327 FPSQJRLYOVRXIE-AVRDEDQJSA-N 435.804 4.787 0 1 IJAF COc1ccc2c(c1OC)[C@@H](C1(C)CCC1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963772803 AELXXCFIOGZZDG-DEOSSOPVSA-N 432.520 4.684 0 1 IJAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4[C@H](O)C=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356403746 TWZIEWLIAZSJHV-XXDMUBIXSA-N 430.629 4.685 0 1 IJAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 72121393 JUQNDDZCBJLTON-LJQANCHMSA-N 440.348 4.537 0 3 IJAF CC(=O)N[C@@H]1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc21 13758014 CZSKFSPXWDTUEY-XMMPIXPASA-N 441.531 4.865 0 1 IJAF CCCCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(C)cc2)C1=O 16032467 BVZKBNPYHCIANB-ZEQKJWHPSA-N 429.564 4.742 0 1 IJAF biogenic O=C1CN2C(Cl)(Cl)[C@]2(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F 17218139 OUFFKFFCHBPRPT-WFFHQLTOSA-N 435.660 4.940 0 1 IJAF O=C1N(CCOCCOc2ccc(-c3ccc(Cl)cc3)cc2)CCN1c1ccncc1 28476459 LBSXSEXFCNECKK-UHFFFAOYSA-N 437.927 4.740 0 1 IJAF COc1cc(N[C@@H](C)CCCN2C(=O)[C@H](C(C)C)NC23CCCCC3)c2ncccc2c1 28521291 QFPIRWJIBKHXNV-CVDCTZTESA-N 438.616 4.941 0 1 IJAF CCN(CC)C(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1 34837614 QIPWTYSOANVUKJ-FDDCHVKYSA-N 428.536 4.508 0 1 IJAF O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccccn5)ccc4s3)c(F)c2)C1 73157121 LUKHRLXUFGNPKH-UHFFFAOYSA-N 433.508 4.605 0 1 IJAF CCC(CC)C(=O)Nc1ccc(N(C)S(C)(=O)=O)c(OCc2cc(C)ccc2C)c1 73221251 LXYQJAYSFGIIMS-UHFFFAOYSA-N 432.586 4.653 0 1 IJAF CC(C)(C)Cc1nc2c(NCCc3ccc(F)cc3)ncnc2n1CCN1CCCCC1 82187636 YIUBICCSTFPNCZ-UHFFFAOYSA-N 438.595 4.695 0 1 IJAF CC(=O)c1cccc(NC(=O)NCCCN2C[C@@H]3CC[C@@H]2[C@@H](Cc2ccc(F)cc2)C3)c1 101608023 MKZSQKHBMZZFJJ-JLRUASKGSA-N 437.559 4.883 0 1 IJAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC2CCCCC2)[C@@H]1c1[nH]c(CC)nc1Cl 103287054 RHQCRQWHKLXWGE-LJQANCHMSA-N 449.979 4.547 0 1 IJAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H](C)NCCc1ccccc1 114101232 MMJCPSMKZRLPHI-LJQANCHMSA-N 445.003 4.707 0 1 IJAF C[C@@H](CN)c1ccc(-c2c(O)cc(Br)c3[nH]c(=O)c4sccc4c23)cc1 165425199 PSICKIVVSWXRBR-JTQLQIEISA-N 429.339 4.940 0 1 IJAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1cc(-c2ccc(Cl)cc2)on1 221910032 KPUWPLMVSGVTML-XMZIXOGTSA-N 449.845 4.780 0 1 IJAF COc1c(C[C@H](O)C(C)C)c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c12 238755488 ANFWRPAEMFHYCI-NRFANRHFSA-N 438.520 4.948 0 1 IJAF CNC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(-c3ccccc3)n2)CC1 299819779 CCPFNVNPUVMGTQ-AQYVVDRMSA-N 429.568 4.720 0 1 IJAF CC(C)c1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H](C)CN(C)C)cc1 299880866 MZYCLPUPCILOGK-HNKPZJSLSA-N 427.976 4.622 0 1 IJAF Cc1ccc(NC(=O)CSCCc2nc3c(Br)cnc(Cl)c3[nH]2)cc1 586970703 OORPBMFHSVAWBW-UHFFFAOYSA-N 439.766 4.597 0 1 IJAF CC[C@@H](c1nc2ccc3nc(C)ccc3c2[nH]1)n1cc(I)c(C)n1 587184242 GRWYFVQWDKBWPJ-INIZCTEOSA-N 431.281 4.528 0 1 IJAF CNC(=O)c1cccc(-c2cccc(Cc3nc4ccc(Br)c(O)c4[nH]3)c2)c1 587232150 LLAOIVGOFWPIDE-UHFFFAOYSA-N 436.309 4.648 0 1 IJAF C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587343341 JYLMKGYJLLPKOL-RFHMVHFQSA-N 441.499 4.906 0 1 IJAF COc1ccc2c(c1)[C@H](CC(=O)O)C[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587353961 SFANHKXQSHSKNH-LBWWVAKVSA-N 448.446 4.756 0 1 IJAF Cc1nn2c(C(F)(F)F)ccnc2c1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587718149 HUGAMTGEDUETCB-VPTHRUTESA-N 443.242 4.582 0 1 IJAF C[C@@H]1N(C(=O)OC(C)(C)C)CCC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587769134 XENDLEDFNYHQDQ-UVARLRKDSA-N 427.358 4.737 0 1 IJAF Cc1c(C(=O)O)oc2c1[C@]1(CC(C)(C)C2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587828194 MQYOCLONIIDEDM-CHNSCGDPSA-N 436.321 4.938 0 1 IJAF Cc1c([C@@]2(C(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)sc2ccccc12 587852427 GMKSPQBYNSBLLI-SBKAZYGRSA-N 434.330 4.974 0 1 IJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H](C)Oc1ccccc1Cl 587869061 ZWLAQYYTQBNQBF-LLVKDONJSA-N 425.794 4.734 0 1 IJAF COc1ccc(/C=C/C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 653726571 LPFFAPGNOOKGKX-SYZQJQIISA-N 448.513 4.920 0 1 IJAF Nc1ccc(Cl)cc1[C@]1(c2ccccc2F)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962771038 UOONFDYCUMEWQU-UNMCSNQZSA-N 448.847 4.999 0 1 IJAF 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CC1=C(c2ccc3nc(-c4cc(C)ccc4N(C)C(=O)OC(C)(C)C)[nH]c3c2)NNC(=O)C1 587198440 KLWSHIDMAGMTNO-UHFFFAOYSA-N 447.539 4.665 0 1 IJAF C[C@]1(c2cc(Br)ccn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587324802 USDDEVRDRMLDSW-PZJWPPBQSA-N 428.257 4.963 0 1 IJAF COc1cc(O)c(OC)c2c1[C@@]1(CC(=O)c3cc(C)cc(N)c3O1)C[C@@H](c1ccccc1)O2 587415046 YDWGAQOVFCIHBP-HFZDXXHNSA-N 447.487 4.685 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1cc(OC)c(OCc4ccccc4)c(OC)c1)[C@@H](C2)C3=O 587441336 DPPLEWQIIPNDAS-DFBJGRDBSA-N 432.472 4.780 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](CC(=O)C(=O)OCC)(c1c(C)cc(C)cc1C)CC2=O 587483326 QAZBNRDNFZQMEO-SANMLTNESA-N 438.520 4.653 0 1 IJAF CCOC(=O)[C@]1(c2cc(Br)ccc2F)CC(=O)c2ccc3c(c2O1)CCCC3 587505190 LOCDXUNQCWZQDU-JOCHJYFZSA-N 447.300 4.891 0 1 IJAF COc1cccc(Br)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587539122 HTFRSAGKKMEAKP-WIYYLYMNSA-N 427.250 4.866 0 1 IJAF C[C@H](Oc1ccccc1)[C@]1(/C=C/N(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568710 CWQQTOSHXCUPOX-PHYGNZDHSA-N 431.488 4.635 0 1 IJAF 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Cc1ccc(-n2ncc([C@@H]3N[C@H](C(=O)O)Cc4cc(C(F)(F)F)c(Cl)cc43)c2C)cc1 963187760 SSUAYLANTSBSFA-VQTJNVASSA-N 449.860 4.850 0 1 IJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(CCC(C)(C)C)C(=O)O 963862688 DRXBXDMQMDUHCN-MZNJEOGPSA-N 433.545 4.738 0 1 IJAF COc1ccc([C@H]2/C(=C/c3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O 1857649108 IAHIEUUXUIHJSX-CRCAMNAQSA-N 447.487 4.598 0 1 IJAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356566605 NCLLSOCDVMFDSK-USMWTYQWSA-N 432.645 4.765 0 1 IJAF CC=C[C@@H]1O[C@H]([C@H](O)C=CC=CC[C@H](C)C=C(C)C=C[C@@H]2CC=CC(=O)O2)C[C@H](O)[C@@H]1C 2356715392 JERLXLTXWGZZDN-ITMGVQFASA-N 442.596 4.591 0 1 IJAF N[C@H](Cc1ccc(C(F)(F)F)cc1)c1csc(NC(=O)NCCc2ccccc2)n1 61904178 QIZOFAYTXRVSON-QGZVFWFLSA-N 434.487 4.769 0 3 IJAF COc1ccc([C@@H](C(=O)NC(C)(C)C)n2c(=O)c(-c3ccccc3)nc3ccccc32)cc1 95564427 KADJTQXLXQXLII-DEOSSOPVSA-N 441.531 4.576 0 3 IJAF Cc1cc(N2CCN([C@@H](C(=O)NC3CCCC3)c3ccc(F)cc3)CC2)c2ccccc2n1 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Cc1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)n(C)n1 40954942 PVFARRTWKHNJLR-UHFFFAOYSA-N 442.611 4.892 0 1 IJAF C[C@H](NC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NC1CCCCC1 45323434 GPQAPRCUBPGOJW-ZDUSSCGKSA-N 435.351 4.933 0 1 IJAF Cc1cc2c(cc1OCCCCN1CCN(c3cccc4cc(F)ccc34)CC1)C(=O)NC2 64513568 MGUCYNMYMMBXDP-UHFFFAOYSA-N 447.554 4.512 0 1 IJAF CCNC(=O)OCc1c(COC(=O)NCC)c(-c2ccccc2)n2c1Cc1ccccc1C2 66260183 UKVKHIWTUPEMAP-UHFFFAOYSA-N 447.535 4.600 0 1 IJAF CCC[C@H](Oc1cnn(-c2cccc(Cl)c2)c1)c1ccc(C(=O)NCCC(=O)O)cc1 73390373 AZAURIGUHAXSLI-NRFANRHFSA-N 441.915 4.650 0 1 IJAF O=C1CCCN1C1CCN(Cc2coc3cc(Oc4nc5ncccc5s4)ccc23)CC1 95598415 CNUWMYXCQATFJB-UHFFFAOYSA-N 448.548 4.817 0 1 IJAF CCCc1c(C(=O)NC(C)(C)c2ccncc2)cnn1-c1ncc(C)c(-c2cccs2)n1 96273276 GNYINANWMZPXOV-UHFFFAOYSA-N 446.580 4.712 0 1 IJAF Sc1nnc(Sc2nnc(-c3ccccc3)n2-c2ccccc2)n1-c1ccccc1 103189107 GQATWHCFXMJZMU-UHFFFAOYSA-N 428.546 4.955 0 1 IJAF CC(=O)NC[C@@H](CCN1[C@H]2CC[C@@H]1CC(n1c(C)nc3ccccc31)C2)c1ccccc1 169345825 IDAYNWXXFKJJNC-DVFNDFDXSA-N 430.596 4.823 0 1 IJAF COc1ncccc1[C@@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1 169695073 PBLWBFXYPFTGGY-VQTJNVASSA-N 448.544 4.707 0 1 IJAF O=S(=O)(/C=C/c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1)c1ccccc1 586924727 UMAKAUKLHFXRIX-VOTSOKGWSA-N 431.233 4.789 0 1 IJAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5c(OC)cccc5[nH]4)[nH]c23)cc1 586953759 RJZLNRMPHTWRFC-UHFFFAOYSA-N 448.504 4.529 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](COc1cccc3c(O)nccc13)(c1ccccc1)O2 587394526 XDBRHTOHWLOLCF-AREMUKBSSA-N 426.472 4.771 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC[C@@]13CCN(C(=O)OCc1ccccc1)C3)CC2=O 587475192 MZBLJHLBIRXPFS-IZZNHLLZSA-N 435.520 4.871 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cn2cccc(Br)c2n1 587541323 AZONBGMPVNAKTI-FXAWDEMLSA-N 437.249 4.505 0 1 IJAF Cn1cc([C@@]2(c3ccccc3F)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C=O 587567670 IPYFWQZDPMZDIO-OZXSUGGESA-N 443.430 4.588 0 1 IJAF CC(C)(C)OC(=O)N[C@@H]1CCCCC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587579783 PWAXBKPVSGXOCY-UMEGOILYSA-N 439.508 4.950 0 1 IJAF Cc1nc2ccc(C(=O)O)cc2c(Cl)c1Cc1c(C)[nH]c2ccc(S(C)(=O)=O)cc12 587650107 WZKXLHWMCJGWOK-UHFFFAOYSA-N 442.924 4.679 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]c3cc(Br)ncc23)N1 587687716 ZZMPFSVITZPCQJ-WNWIJWBNSA-N 439.126 4.851 0 1 IJAF COc1cccc(N)c1[C@@]1(C(F)(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587706809 RHJHJPKQNKINEX-XYZCENFISA-N 433.243 4.519 0 1 IJAF COc1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1cccn1 587757171 GAOGOGLWEIAYKG-PEBXRYMYSA-N 444.348 4.639 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2ccco2)(c2ccccn2)N1 587769376 FZHNWIGNJVFKJV-ASSNKEHSSA-N 429.289 4.627 0 1 IJAF COc1cc(C[C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OC 587804084 AOTBYFHDLQTLOJ-LAJNKCICSA-N 438.337 4.606 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(N1)c1cc(O)ccc1-c1ccc(O)cc12 587834288 RJUHRLJZSICYSS-LLVKDONJSA-N 426.285 4.806 0 1 IJAF CCOc1cc([C@H]2NCCc3cc(C)c(F)cc32)ccc1OCc1ccc(C(=O)OC)o1 962143806 JFWRDLGKCKWTGX-XMMPIXPASA-N 439.483 4.727 0 1 IJAF CN(C)C(=O)c1ccc2c(c1)[C@@](c1ccsc1)(c1ccccc1C(F)(F)F)NCC2 962929910 JIFCGOXSTKYISD-JOCHJYFZSA-N 430.495 4.906 0 1 IJAF COC(=O)C1CCC2(CC1)CCN(c1ccc([C@H]3CC[C@H](N4CCC[C@H]4C)C3)cc1)C2=O 1772592602 YTAMITIRNKQJQV-RVWVOMNDSA-N 438.612 4.893 0 1 IJAF CC(=CCn1c[n+](C)c2ncnc(N)c21)CC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C 2356858181 SWWWXDNTHIAEDD-KYVQNOJUSA-N 440.656 4.558 0 1 IJAF CCNC1=N[C@@H](c2ccc(F)cc2)C(C(=O)OC)=C(C)N1Cc1cccc(C(F)(F)F)c1 199434399 NQKOBTFRRMZCDO-FQEVSTJZSA-N 449.448 4.814 0 3 IJAF COC(=O)[C@@H]1[C@H]2[C@@H]3[C@H](c4ccc(C)cc4)Nc4ccccc4[C@@H]3N(C(=O)OC(C)(C)C)[C@@H]12 206035667 LNAZEZJAKGGTBF-LAAXVVMPSA-N 434.536 4.857 0 3 IJAF Cc1ccccc1C(=O)N1CC(=O)Nc2ccc(Br)cc2[C@H]1c1ccccc1 3108490 XYDFMZCEPBZVHY-JOCHJYFZSA-N 435.321 4.941 0 1 IJAF COc1c(NC(=O)c2cc3ccccc3s2)cc(C(C)(C)C)cc1NS(C)(=O)=O 28710592 XEUYPMUQCOVVHK-UHFFFAOYSA-N 432.567 4.831 0 1 IJAF O=C(Nc1ncc(CCNc2ncnc3ccsc23)s1)Nc1cccc2cc[nH]c12 45498341 UNXQVAHMAHJXJM-UHFFFAOYSA-N 435.538 4.928 0 1 IJAF Cn1c(=O)n([C@@H]2CCCCN(c3nccc(-c4cc5ccccc5o4)n3)C2)c2ccccc21 71318517 YPTLBWYPBTYHLH-LJQANCHMSA-N 439.519 4.775 0 1 IJAF CC(C)[C@H](Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccccc1 72142779 CNCBRXVUTZRPQU-INIZCTEOSA-N 440.999 4.572 0 1 IJAF C[C@H](Oc1cccc(C(F)(F)F)c1)C(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1 84632361 ZFRGUTJRPQGCON-NSHDSACASA-N 444.335 4.711 0 1 IJAF CC(C)N(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2ccccc2)C1 114100587 WZKVUKPCVXNCNI-OAQYLSRUSA-N 442.987 4.760 0 1 IJAF COc1ncccc1[C@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695675 ZITZWZONMAWZEL-VXKWHMMOSA-N 448.544 4.707 0 1 IJAF O=C(Nc1ccccc1)N1CCN(Cc2cccc(Oc3ccc4c(c3)OCO4)c2)CC1 200260458 HSLGFXMZBJCQII-UHFFFAOYSA-N 431.492 4.557 0 1 IJAF COc1ccc(-c2cc(C(N)=O)nc3cc([C@@H](C)Cc4cnc(C)nc4)ccc23)c(F)c1 205643745 GOJDHJGOUFNSSC-AWEZNQCLSA-N 430.483 4.593 0 1 IJAF C[C@H]1c2ncn(-c3ncccc3F)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl 218543521 UGDRWAKRKFUNEE-NSHDSACASA-N 438.812 4.838 0 1 IJAF CC(C)(C)CNc1nccc2cnc(Nc3ccc(N4CCOCC4)cc3Cl)nc12 223686433 YMIRQILCEJQAAK-UHFFFAOYSA-N 426.952 4.716 0 1 IJAF O=C(O)c1cc(F)cc2[nH]c(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)nc12 587120090 QLSCBYUPIJMNIO-UHFFFAOYSA-N 441.344 4.796 0 1 IJAF O=C(CCc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1)Nc1cccc(F)c1 587162651 KBTRUDHGGBBJIR-UHFFFAOYSA-N 446.198 4.934 0 1 IJAF CCOC(=O)CC[C@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338520 OGWGSQXITCOKSY-UKILVPOCSA-N 435.451 4.524 0 1 IJAF COC(=O)c1cc([C@]2(c3ccc(Cl)cc3Cl)CC(=O)c3cc(C)cc(N)c3O2)c[nH]1 587377624 XEXNQKUPNVLYRW-QFIPXVFZSA-N 445.302 4.908 0 1 IJAF COc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1Cn1nc(C(F)(F)F)cc1C 587383813 VSQRFTZTLABRCK-FQEVSTJZSA-N 445.441 4.864 0 1 IJAF O=C(O)c1ccc(C2(c3ccc(C(=O)O)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587529095 IUEKTRNLRVDXEV-UHFFFAOYSA-N 442.467 4.871 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1c(Cl)cc(Cl)cc12 587554917 YHSRWQLSPIQSFX-IERDGZPVSA-N 428.227 4.508 0 1 IJAF CS(=O)(=O)c1ccc2[nH]c(-c3cccc(Br)c3)c(C(=O)C(F)(F)F)c2c1 587649295 PBYCCLNCYMVTHI-UHFFFAOYSA-N 446.244 4.746 0 1 IJAF COc1ccc(Br)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587679351 QLMWWZSBIRIGMA-XYZCENFISA-N 429.127 4.983 0 1 IJAF CC(=O)OC[C@]1(c2ccc(Cl)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587705585 YVAFFANUILYRDW-NSPYISDASA-N 426.713 4.583 0 1 IJAF CCOC(=O)C[C@]1(Cc2cccc(F)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587732539 NVLUZDDWZXHUAE-ASSNKEHSSA-N 438.312 4.653 0 1 IJAF COc1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1CN1CCCC1 587765327 JIYKHGZUWFALFA-WNSKOXEYSA-N 447.392 4.990 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H]3CC[C@H]2CN3C(=O)OC(C)(C)C)N1 587771070 FHAUSNRTGPZDLM-GIOMHKERSA-N 439.369 4.737 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCC3(CC2)C(=O)Nc2ccccc23)N1 587791183 IZLBSGHECLKRCY-ZOEHTXHGSA-N 429.333 4.782 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C 587863571 NPEBVYWVYXPYRH-INIZCTEOSA-N 439.434 4.617 0 1 IJAF O=C(N[C@H]1C[C@@]2(NCCc3ccc(O)cc32)c2sccc21)c1cccc(C(F)(F)F)c1 963342701 SBBNBSRGXIUHKC-UGKGYDQZSA-N 444.478 4.737 0 1 IJAF Cc1cc(C(=O)Nc2ccc(C(=O)O)c(C)c2)n(Cc2csc(N3CCCCC3)n2)c1 1857604564 BAQHNZIHTGBPCI-UHFFFAOYSA-N 438.553 4.551 0 1 IJAF Oc1cccc(-n2cc(-c3ccc(-n4nc(C(F)(F)F)cc4C(F)(F)F)cc3)nn2)c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n1c(NCCc2ccncc2)nc2cc(-c3cccc(C(F)(F)F)c3)sc2c1=O 61905414 PCNNGLAQDGBYSQ-UHFFFAOYSA-N 430.455 4.730 0 3 IJAF Cc1n[nH]c2c(NCC(C)C)cc(NS(=O)(=O)c3cccc(-c4ccncc4)c3)cc12 13531400 BDHXGZJGAYRSPJ-UHFFFAOYSA-N 435.553 4.802 0 1 IJAF COc1ccc(NC(=O)/C=C/c2c(C(=O)O)[nH]c3cc(Cl)cc(Cl)c23)cc1OC 13761284 WQVZUMRYVXXYQS-GQCTYLIASA-N 435.263 4.842 0 1 IJAF O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1)Nc1ccccc1C(F)(F)F 40406714 XTUOFPOMGIJOIL-UHFFFAOYSA-N 429.358 4.706 0 1 IJAF C[C@H](C(=O)O)C12CCC(c3ccc(C4=Nc5c(N)ncnc5OC4(C)C)cc3)(CC1)CC2 40914106 SDCTVTHMLSAULR-VDLWZEDESA-N 434.540 4.663 0 1 IJAF Cc1ccc(-c2nc3c(NCCCc4ccccc4)ncnc3n2CCN2CCCCC2)o1 82179940 MGOVDPBMKMHEFM-UHFFFAOYSA-N 444.583 4.925 0 1 IJAF CC1(C)OC[C@@H](COc2ccc3c(c2)C(=O)c2ccc(Nc4ccccc4N)cc2CC3)O1 95578341 XOFVKXUECVHKCQ-OAQYLSRUSA-N 444.531 4.872 0 1 IJAF NC(=O)c1c(F)ccc(OCc2nc(-c3ccc(Cl)cc3)c(Br)o2)c1F 103234519 BXWFIOQDUMZKRV-UHFFFAOYSA-N 443.631 4.714 0 1 IJAF C[C@@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 118916812 QMQIQBOGXYYATH-BARYILSRSA-N 430.629 4.685 0 1 IJAF Cc1nsc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1 139814753 KIXJUVASCRLSLT-UHFFFAOYSA-N 432.431 4.512 0 1 IJAF O=S(=O)(NCc1ccco1)c1ccc(Nc2ccc(F)cc2F)cc1C(F)(F)F 145378927 IVLALHAWSBHIRR-UHFFFAOYSA-N 432.370 4.799 0 1 IJAF COc1ccc([C@H]2CC(c3ccc(OC)c(OC)c3)=NN2c2ccc(C(=O)O)cc2)cc1 203830945 GGUPJZMHXUDMOC-JOCHJYFZSA-N 432.476 4.766 0 1 IJAF Cc1cc(C)c(-c2n[nH]c([C@H]3CCCO3)c2C)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1 220788715 DDTJYRWUWNXYMF-XMMPIXPASA-N 440.547 4.965 0 1 IJAF CCCCCc1cc(O)c(OC(=O)c2c(CCC)cc(O)cc2OC)c(O)c1C(C)=O 238743839 ZQULBQSLZYOMDN-UHFFFAOYSA-N 430.497 4.919 0 1 IJAF CC1(C)OC(=O)C=C[C@@]2(C)[C@@H]1C[C@@H](O)[C@@]1(C)[C@@H]3C(=O)C[C@@H](c4ccoc4)[C@]3(C)CC[C@H]21 238763768 IOUNSQHQRUORKP-NDUUBQMPSA-N 426.553 4.654 0 1 IJAF O=[S@](Cc1nc2cc(-n3cccn3)c(F)cc2[nH]1)C(c1ccccc1)c1ccccc1 586961256 TWXYSFOWNWJUTG-WJOKGBTCSA-N 430.508 4.926 0 1 IJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)C[C@H](N1C(=O)c2ccccc2C1=O)CC3 587105120 PCLJYXISOQQSMJ-OAHLLOKOSA-N 430.463 4.600 0 1 IJAF FC(F)(F)c1nn(Cc2nc3c(Br)cnc(Cl)c3[nH]2)c2c1CCCC2 587119458 CVDHIKMZZREIHU-UHFFFAOYSA-N 434.647 4.516 0 1 IJAF Clc1cc(Br)c2[nH]c(-c3cncc(I)c3)nc2c1 587184089 DDPFUDBFQQSYSH-UHFFFAOYSA-N 434.462 4.645 0 1 IJAF O=C(N=c1nc(Cc2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)[nH]s1)c1ccccc1 587207992 JRICTPAZKLATTB-UHFFFAOYSA-N 448.507 4.563 0 1 IJAF O=C(c1ccc(Br)cc1Cl)c1c(CO)oc2cc(Br)cnc12 587272865 CQJSFVVXVJHPHD-UHFFFAOYSA-N 445.494 4.730 0 1 IJAF CCO[C@@H]1C[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)[C@@H]1Oc1ccccc1 587350300 DNTAGYRCIIOWQP-OQUNMALSSA-N 434.463 4.885 0 1 IJAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)[C@@H](c1ccc(O)cc1)Oc1ccccc12 587535018 HUYMYOCILUYHKI-SQHAQQRYSA-N 426.468 4.835 0 1 IJAF COc1cc(Br)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1O 587540441 OVVUDXUUXJKZTK-RXVVDRJESA-N 443.249 4.572 0 1 IJAF O=C(O)CCC[C@@]1(c2cc(F)cc(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573355 WBYOHILXDREFQX-QPPBQGQZSA-N 440.398 4.782 0 1 IJAF CC(=O)Oc1cccc2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)nc12 587587342 NUSWGXCUYNDRLE-PXDATVDWSA-N 427.412 4.569 0 1 IJAF O=C(c1ccc(COc2ccc(F)cc2Cl)o1)n1ncc2ccc(Cl)cc2c1=O 587651093 CAWMBONLFLIGKO-UHFFFAOYSA-N 433.222 4.703 0 1 IJAF Cc1cccc(C(=O)N2CCC3(CC2)N[C@@H](C)Cc2ccc(F)c(Br)c23)c1 587766363 GLNDKTFFMZXKLE-HNNXBMFYSA-N 431.349 4.562 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(Oc3ncccn3)cc2)N1 587775590 SDSHKUMSQMQMOZ-LRTDBIEQSA-N 428.305 4.968 0 1 IJAF Cc1sc([C@]2(CN)N[C@H](C)Cc3cc(Br)c(F)cc32)nc1-c1ccccc1 587852045 JQMWIQLWUPCNNH-XUSGNXJCSA-N 446.389 4.757 0 1 IJAF CCCCS(=O)(=O)c1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587852301 ZRGQCGOSCIWYGP-ZUOKHONESA-N 440.378 4.786 0 1 IJAF COCCOc1ccc([C@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN23)cc1OC 962650728 ZLIHNISTXMLUDC-YWEHKCAJSA-N 444.575 4.557 0 1 IJAF CCCn1c([C@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)nc2ccccc21 963198969 VGIFNIVEDLMMDI-AEFFLSMTSA-N 437.849 4.807 0 1 IJAF Cc1cccc2c1[C@H](c1cccc3nccnc13)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963863239 RFKFTPRQMQADFW-HXOBKFHXSA-N 433.508 4.664 0 1 IJAF Nc1c(C(=O)O)cnn1-c1ccc(C[C@@H](C(=O)c2ccccc2)c2ccc(F)cc2)cc1 1772645243 JEGYZHLYMLZIIW-OAQYLSRUSA-N 429.451 4.501 0 1 IJAF O=C(O)c1cnn(-c2nc(O)c3c(Cc4ccc(-c5ccccc5)cc4)csc3n2)c1 1911585125 KRHVTYAUPUDJNA-UHFFFAOYSA-N 428.473 4.539 0 1 IJAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1CC(c2c(Cl)cccc2Cl)=NO1 8666535 MSMSBEXGVSSPPH-OAHLLOKOSA-N 433.213 4.701 0 3 IJAF COc1ccc(-c2noc(-c3ccc(F)cc3Cl)c2C(=O)N[C@H]2CCCC[C@H]2O)cc1 773976 MDLYALQAYIMPFL-RBUKOAKNSA-N 444.890 4.843 0 1 IJAF CC[C@@H](C)[C@@H](CO)NC(=O)c1c(-c2ccc(OC)cc2)noc1-c1c(F)cccc1Cl 776889 FUWWYZAUYQZFDT-FZKQIMNGSA-N 446.906 4.947 0 1 IJAF CCCCNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccc(OC)cc1)C(C)=O)CC(C)(C)O2 2488807 MDPGIOVGXCYZPY-QHCPKHFHSA-N 438.568 4.876 0 1 IJAF O=C(NCCCN1CCc2ccccc2C1)c1ccc2c(Cl)c3c(nc2c1)CCCC3 9636624 RHRTWHVKBGMDRF-UHFFFAOYSA-N 433.983 4.945 0 1 IJAF O=C1c2ccc(F)cc2C(=O)N1CCCCCN1CC=C(c2c[nH]c3ccccc23)CC1 27327497 FVDZPUYRYDLOSF-UHFFFAOYSA-N 431.511 4.863 0 1 IJAF CCCC[C@H](NC(=O)O[C@H](CC)Cc1ccccc1)C(=O)c1nc(C(=O)OCC)cs1 28358726 WEZOJXAQMUROHO-MSOLQXFVSA-N 446.569 4.809 0 1 IJAF CCOC(=O)[C@H](C(=O)O)[C@@H]1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)ccc21 28565947 WJKHDMILMYVVAG-GGAORHGYSA-N 449.503 4.565 0 1 IJAF COc1ccc(S(=O)(=O)Nc2ccc3[nH]nc(-c4cc5ccc(C)cc5[nH]4)c3c2)cc1 66138514 MZNVLJPQBQLFSE-UHFFFAOYSA-N 432.505 4.829 0 1 IJAF O[C@@H]1CN(Cc2cccs2)[C@H](c2ccccc2)C[C@H]1n1cc(-c2ccc(F)cc2)nn1 72137836 GKOCBPKFAWMLBJ-RBZQAINGSA-N 434.540 4.695 0 1 IJAF COc1cc2c(cc1OC)C1=NN(C(=O)Nc3ccc(C)cc3C)[C@H](c3ccncc3)[C@@H]1C2 72183511 KUIUWJIDHSFJEX-CJFMBICVSA-N 442.519 4.881 0 1 IJAF COCCCNC(=O)c1cnc(N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)nc1-c1ccccc1F 82150580 KXXWHQXYWNBNOC-IIZJSDIPSA-N 440.563 4.532 0 1 IJAF CC[C@@H](Oc1ccc2cc(Br)ccc2c1)C(=O)OC1C[C@@H]2CC[C@@H](C1)N2C 102147309 DLKAESHNMPTXAJ-BBTUJRGHSA-N 432.358 4.928 0 1 IJAF CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@]1(C)C[C@H]2[C@@H](C1)[C@@H]1[C@@H](C[C@H]2O)C1(C)C 104359826 UYWXWYBEHLAUEW-HMJXLXCTSA-N 444.568 4.627 0 1 IJAF endogenous,in-man CCc1cccc(Cl)c1COc1ccc2c(c1)OC[C@]21CCCN(CCC(=O)O)C1 113581190 PWRJYABXLHOIOZ-XMMPIXPASA-N 429.944 4.682 0 1 IJAF CCOC(=O)c1cnc(-c2cc(C(=O)N[C@H](C)COC)cc(-c3ccc(C)cc3)c2)s1 113763725 AWBNUONPNPEGSU-MRXNPFEDSA-N 438.549 4.727 0 1 IJAF CNC(=O)[C@H]1CC[C@H](Nc2nc(C)nc3c(C(F)(F)F)cc(-c4cncs4)cc23)CC1 299852300 QADCFCAKUGGZJW-MQMHXKEQSA-N 449.502 4.797 0 1 IJAF [C-]#[N+]c1cc(S(C)(=O)=O)ccc1Oc1c(C2CCC2)ccc(-c2cnc(N)cn2)c1F 473236392 CIGRTDBQAFMGHM-UHFFFAOYSA-N 438.484 4.879 0 1 IJAF Fc1cccc(CC2=C3c4cc5c(cc4CCN3Cc3c2ccc2c3OCO2)OCO5)c1 473244949 QGKKTKUMZNRIND-UHFFFAOYSA-N 429.447 4.766 0 1 IJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3cc(OC)c(F)cc3[nH]2)c1 587050283 XOIZSMZKLATSTL-BQYQJAHWSA-N 430.867 4.755 0 1 IJAF Nc1ccc(C2(c3ccc(N)cc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587333142 HTDBSAFSTIDIMK-VWLOTQADSA-N 440.474 4.998 0 1 IJAF O=C1c2ccc(O)cc2O[C@](Cc2cnccn2)(c2ccccc2)[C@@H]1c1ccc(F)cc1 587336438 KDHWIOBGWUYULE-AOYPEHQESA-N 426.447 4.818 0 1 IJAF COc1ccc(C2=C[C@]3(CC(=O)c4cc(C)cc(N)c4O3)c3ccccc3O2)cc1OC 587408030 KOANWDKQPQHEPK-AREMUKBSSA-N 429.472 4.889 0 1 IJAF CCOC(=O)C(=O)C[C@@]1(c2cccc(Cl)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587505161 YTMYNILUAAZAJX-XMMPIXPASA-N 426.896 4.602 0 1 IJAF O=C(O)c1cc(I)ccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587505506 MNIYMRPYZGLABK-SFHVURJKSA-N 448.256 4.575 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cn2c(Br)cccc2n1 587542052 FJLKVQNEYVUWGN-NQIIRXRSSA-N 437.249 4.505 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c2ccnc-2[nH]cc1C(F)(F)F 587552743 BYYRFNBRDQFXPX-FXAWDEMLSA-N 426.350 4.942 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(Br)c(F)c1O 587554706 DWOVYLOWUHMGRR-QRWLVFNGSA-N 431.213 4.702 0 1 IJAF O=C(O)c1cc([C@]2(Cc3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c[nH]1 587586746 DGWDWDVPWIPOAD-GJZUVCINSA-N 441.439 4.518 0 1 IJAF O=C(O)c1ncccc1-c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587587777 OGLPBOOHNDHEKN-OFVILXPXSA-N 439.423 4.855 0 1 IJAF CCOC(=O)C(=O)c1c(-c2c(C)[nH]c(C(=O)OCC)c2C)[nH]c2c(C)cc(Cl)cc12 587625273 FDSDCWPOCKILTA-UHFFFAOYSA-N 430.888 4.664 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(CCN(C)C)c3ccccc23)N1 587757507 OFKSLIFTSATDQN-FPTDNZKUSA-N 430.365 4.728 0 1 IJAF COc1ccc(OC)c(-c2n[nH]cc2[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587791685 GXSLRDWPYUHKGG-WSVYEEACSA-N 446.320 4.619 0 1 IJAF COc1cc2ncnc(NCc3cccc(NC(=O)Nc4ccccc4)c3)c2cc1OC 653793040 ZRGVPLFEUUDIDA-UHFFFAOYSA-N 429.480 4.903 0 1 IJAF CC(C)n1ncc2cc([C@@H]3NCC4(CCOCC4)c4cccc(C(F)(F)F)c43)cnc21 962958767 OZCBIDBLYFSMJV-FQEVSTJZSA-N 430.474 4.772 0 1 IJAF O=C(Nc1ccc2ccccc2c1)c1cc(S(=O)(=O)NC2CCCCC2)ccc1F 1857636701 WKCMYHXKBKSXPZ-UHFFFAOYSA-N 426.513 4.842 0 1 IJAF COc1c([C@@H](O)CC(C)C)ccc(Oc2c(O)cc(C)cc2C(OC)OC)c1C(=O)O 2356719273 TWNKZTNRAGDRSW-INIZCTEOSA-N 434.485 4.571 0 1 IJAF CC(C)[C@@H](O)CC[C@@H](C)[C@@H]1CC(=O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356747896 FHNDIJNVQICWKQ-JAHIUZLZSA-N 434.661 4.589 0 1 IJAF COc1ccc(NC(=O)c2cc([C@@H]3CCCCN3C(=O)CCc3ccccc3)on2)c(C)c1 61897401 PLCIGRHJGFNDJC-QHCPKHFHSA-N 447.535 4.930 0 3 IJAF CCCCCCC1=NO[C@H](c2ccc(OCC)cc2)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4275099 LNTWNLNDSJOINW-ISJGIBHGSA-N 438.568 4.949 0 1 IJAF Cc1ccc(CCNC(=O)C2CCN(Cc3nc(-c4ccccc4C)oc3C)CC2)cc1 5043369 PZXLCLWOXDGNRO-UHFFFAOYSA-N 431.580 4.838 0 1 IJAF CC(C)(C)NCCCOc1ccc(S(=O)(=O)c2c(C3CC3)cn3ccccc23)cc1 13451544 JPAYHJQVTXRIHR-UHFFFAOYSA-N 426.582 4.807 0 1 IJAF CSc1ccc2c(c1)c1c(n2S(=O)(=O)c2cccc(Cl)c2)CC[C@@H](N(C)C)C1 60326091 GBFUWADFIBAMRC-OAHLLOKOSA-N 435.014 4.673 0 1 IJAF O=C(Nc1ccccc1Br)C(Br)(C(F)(F)F)C(F)(F)F 68574049 KABUKTFTRCRZET-UHFFFAOYSA-N 428.952 4.646 0 1 IJAF biogenic COc1cccc(CCNc2nc(N3CCCCCC3)nc3cc(OC)c(OC)cc23)c1 82128576 DMDPFWYVULYPBU-UHFFFAOYSA-N 436.556 4.691 0 1 IJAF CC(C)NC(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 114980302 SBKFEBMEQZZIEW-QHCPKHFHSA-N 442.003 4.735 0 1 IJAF CC(=O)NCCSC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C 139374741 YIDOPADQZHZRNX-FRNDVPCISA-N 429.626 4.897 0 1 IJAF CN[C@@H](C)C(=O)Nc1ccc2c(n1)CN(C1CCCCC1)C(=O)N2c1ccc(Cl)cc1 143407076 SSHFXYKIOYSBSX-HNNXBMFYSA-N 441.963 4.688 0 1 IJAF CCOP(=O)(OCC)[C@@H](O)c1cccc(Nc2cc(-c3cccc(N)c3)ncn2)c1 169342909 BFPCGNAMLGFTPV-OAQYLSRUSA-N 428.429 4.726 0 1 IJAF COCc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(C2=CCCC2)cc1 169696515 UTNLYNKGTOGPGR-DNQXCXABSA-N 431.532 4.899 0 1 IJAF COC(=O)c1cc(-c2cc(Br)ccn2)nc(-c2cc(Br)ccn2)c1 238809055 ICNLDMLYXQLBDQ-UHFFFAOYSA-N 449.102 4.517 0 1 IJAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1ccccc1F 299877774 HWHMWNFAIBSALP-XWAJMFIASA-N 441.499 4.765 0 1 IJAF CS(=O)(=O)Nc1ccccc1Cc1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 586949868 DNPZBQYRBQFTDZ-UHFFFAOYSA-N 437.365 4.563 0 1 IJAF N[C@@H](Cc1nc2cc(Br)c(F)cc2[nH]1)c1ccc(Br)cc1F 587142926 RCYVABCDUIOMNY-LBPRGKRZSA-N 431.078 4.609 0 1 IJAF CC(C)(C)OC(=O)N(Cc1nc2cc(Br)c(F)c(F)c2[nH]1)C[C@H]1CCCO1 587197690 SOGCZBFRXGROAF-SNVBAGLBSA-N 446.292 4.520 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1ccc(OCC(=O)Nc4ccc(Cl)cc4)cc1)[C@@H](C2)C3=O 587423501 UQHNVHSHWZYMHV-CPJSRVTESA-N 449.890 4.855 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](C)(CN1C(=O)c3ccccc3N/C1=C\Cl)CC2=O 587458342 AJIUFNCOVLQGJF-GAISBVLPSA-N 426.900 4.674 0 1 IJAF COC(=O)COc1ccc(Br)cc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587505640 VDWKMNDHJHKLGW-FQEVSTJZSA-N 445.309 4.586 0 1 IJAF CC(C)(C)OC(=O)N1CC[C@@H]2C[C@]3(C[C@H]21)Oc1ccccc1C(=O)[C@H]3C(=O)c1ccco1 587588990 SSPGFTACCORKDH-XJRQKTIMSA-N 437.492 4.512 0 1 IJAF CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1[C@@]1(CC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587590467 YRQYPVQROKMKTO-FQFSEDLOSA-N 437.492 4.655 0 1 IJAF COc1cc2c(c(OC)c1OC)[C@]1(CCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601041 QAOMOJHKGAGDPS-RLWLMLJZSA-N 448.471 4.611 0 1 IJAF Cc1ccc([C@@]2(c3cc(C=O)n(C)c3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587754335 LLLQEJZHUOPWEZ-WNSKOXEYSA-N 441.344 4.874 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H]2CCCN2C(=O)OCc2ccccc2)N1 587759913 ILQGRBZJEYCHPP-XMDBHEJHSA-N 447.348 4.965 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CCN(c3ccc(N(C)C)cc3)CC2)N1 587767216 JFBJSPPJKYKBCW-HNNXBMFYSA-N 432.381 4.684 0 1 IJAF Cc1ncc(Cl)cc1C(=O)N[C@H]1CC[C@H](CN2C(=O)[C@@](C)(F)c3ccccc32)CC1 653670286 OIXNYOOXUYKBKE-YGJVYZRNSA-N 429.923 4.564 0 1 IJAF CC(C)c1nn(-c2ccccc2)cc1[C@@H]1N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962967760 BZOUHDJNJWPZQU-UWJYYQICSA-N 431.870 4.616 0 1 IJAF CCCc1ccc([C@@]2(CCC3OCCCO3)N[C@@H](C)Cc3c(OC)ccc(OC)c32)cc1 963632817 HEGKFQWZSOSBAO-UZTOHYMASA-N 439.596 4.977 0 1 IJAF Cc1nn(-c2ccccc2)c(-n2ccnc2)c1[C@@H]1CC(c2ccc(Br)cc2)=NO1 1857543306 GYCIELBSOWIPGM-FQEVSTJZSA-N 448.324 4.995 0 1 IJAF COc1cc2c(cc1C(=O)Nc1nccs1)CC[C@@H]1C(C)(C)c3nc(C)ncc3C[C@]21C 1857585390 LFBQCTZGHPYXGH-CJFMBICVSA-N 448.592 4.856 0 1 IJAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(F)cc3)N2C(=O)N1c1ccc(F)cc1 1911576764 JYQRYTOOECFYHM-GGAORHGYSA-N 429.426 4.929 0 1 IJAF CC(C)[C@H](C)CC(=O)[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)C=C[C@@]2(O)C[C@@H](O)CC[C@]12C 2356687742 ZRGWVHMNUYCRPZ-GANRYMHYSA-N 446.672 4.899 0 1 IJAF COc1ccc(C(=O)Nc2cccnc2SC[C@@H]2CCCN3CCCC[C@@H]23)cc1OC 2356747980 KSFQUUGZZMFUQK-ICSRJNTNSA-N 441.597 4.708 0 1 IJAF CCCCCCC1=NO[C@H](c2cccc3ccccc23)[C@H]1C(=O)NCCCN1CCCC1=O 4214862 MNTHNVQRTHNREB-IZZNHLLZSA-N 449.595 4.982 0 1 IJAF O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCCC3)c2)c1Br 28711535 RHTGXEZHVLVJPL-UHFFFAOYSA-N 440.315 4.694 0 1 IJAF COc1ccc(-c2nc(CCC(=O)c3ccc(/C=C4\SC(=O)NC4=O)cc3)c(C)o2)cc1 29546618 AJFWTWYUQMSVOG-BKUYFWCQSA-N 448.500 4.798 0 1 IJAF Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCCNCCO 36479027 QEKPYOYQQSXBKE-NFBKMPQASA-N 441.637 4.745 0 1 IJAF COc1cc(-n2cnc3sc(-c4ccccc4)cc3c2=O)ccc1OCCN1CCCC1 40567754 HLCFKZFBJBYYEJ-UHFFFAOYSA-N 447.560 4.597 0 1 IJAF Cc1n[nH]c(C)c1NC(=O)OC[C@H](Oc1cccc2sc(C(=N)N)cc12)c1ccccc1 45374817 DBQIGPPIAXXZLB-SFHVURJKSA-N 449.536 4.894 0 1 IJAF O=C1NN(c2nc(-c3ccccc3)cs2)C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]12 49125055 WLTLEJKKHQFWSX-SNDHGLFQSA-N 449.535 4.711 0 1 IJAF COc1cc2nc(NCCCOC(C)C)nc(NCCCc3ccccc3)c2cc1OC 82131494 OLYMXFSHPLUMNR-UHFFFAOYSA-N 438.572 4.919 0 1 IJAF Cc1cccc(-c2nc(NCc3ccc4c(c3)OCO4)ncc2C(=O)N(C)CC(C)C)c1 82145445 HMIXYNGBFHFKMR-UHFFFAOYSA-N 432.524 4.521 0 1 IJAF COc1ccc(-c2nc3c(NC[C@@H](C)c4ccccc4)ncnc3n2C[C@@H]2CCCO2)cc1 82187724 GNQGXDIVNYMMMU-GCJKJVERSA-N 443.551 4.897 0 1 IJAF COCCCNC(=O)[C@H](CCSC)Nc1nc(-c2cccc(C(F)(F)F)c2)cs1 82195365 BHVWFMAQKBAQRZ-HNNXBMFYSA-N 447.548 4.515 0 1 IJAF C[C@@H](Cc1ccccc1)C(=O)O[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O 169315440 GVPXUUYQAHCSRW-UPCLLVRISA-N 432.907 4.878 0 1 IJAF CC(=O)N1CCc2c(c(-c3cccc(C(F)(F)F)c3)nn2Cc2cnccc2Cl)C1 204896602 KWPCBYXEFPXIAB-UHFFFAOYSA-N 434.849 4.570 0 1 IJAF C[C@H]1CN=C(C(=O)[C@H](C)[C@H]2CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)C1 255214102 GUZJOYUPXPLIPY-VLIUXERESA-N 427.629 4.871 0 1 IJAF O=C(O)/C=C/c1ccc(OC(=O)CCc2ccc(O)cc2)c(OCc2cccc(F)c2)c1 299827783 PDWHMHBRAWWOAG-KPKJPENVSA-N 436.435 4.746 0 1 IJAF C[C@@H]1CCC=C2C[C@@H]3OC(=O)[C@H](CN4CC=C(c5ccc(Cl)cc5)CC4)[C@@H]3[C@H](O)[C@]21C 504348774 ZEJRMEFSBLSGKA-ZNHFFMDFSA-N 441.999 4.714 0 1 IJAF biogenic Clc1ccc2c(c1)C[C@H](c1nc3c(I)cnc(Cl)c3[nH]1)O2 587081198 UNXIMEZMLIESDN-SNVBAGLBSA-N 432.048 4.546 0 1 IJAF COc1ccc(-c2nc3cc(C)c(Br)cc3[nH]2)c(I)c1 587179555 XTEBOWICVONZIY-UHFFFAOYSA-N 443.082 4.914 0 1 IJAF CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1c1nc2c(Cl)c(Br)cnc2[nH]1 587233086 HMBDABXIWRIGJQ-MWLCHTKSSA-N 429.746 4.925 0 1 IJAF CCc1ccc2c(c1)[C@]1(C=C(C(=O)O)O2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587355580 DXQMHDGNGMZSMK-BVAGGSTKSA-N 446.430 4.709 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1c[nH]c3cccc(I)c13)O2 587386578 JYOJATFIXGVEJB-IBGZPJMESA-N 432.261 4.544 0 1 IJAF COc1cccc2c1Oc1cc(O)cc(O)c1[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587534326 YZLBBSHWOSOMAP-AREMUKBSSA-N 430.456 5.000 0 1 IJAF COC(=O)C1(c2ccccc2)CCC2(CC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587596899 XCWLGDVDVHCBGZ-CCGQDMKZSA-N 444.483 4.778 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn3cccc(Br)c3n2)N1 587686634 WWMLXXGVKRISPP-JDNHERCYSA-N 439.126 4.622 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc3c(cc2OC(F)F)OCO3)N1 587722059 XYEDRHYYBSDBMO-QPFGOUBPSA-N 430.220 4.542 0 1 IJAF Cc1cnc(O)n1-c1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587752444 DXKRPMZRWDCXQY-LAJNKCICSA-N 430.321 4.586 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(OCCN3CCCC3)c2)N1 587764229 CGRUNXRGTQHCLA-QRQCRPRQSA-N 433.365 4.686 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)N1 587775507 SUGRHNHHKBIWQD-KPZWWZAWSA-N 439.369 4.811 0 1 IJAF CCOC(=O)C[C@@]1(Cc2cccc(C)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587799586 SOXYLYXLVFYRRJ-OYHNWAKOSA-N 434.349 4.822 0 1 IJAF COC(=O)C[C@@]1(c2c(C)cc(C)cc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587804821 FWGLSFJLOVXDSQ-OYHNWAKOSA-N 434.349 4.854 0 1 IJAF CC(C)CC(=O)[C@@H]1C(=O)CC(C)(C)C[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587823091 OFQANPZXYROACY-VCHGGQOGSA-N 438.381 4.938 0 1 IJAF CCCOc1c(OC)cccc1[C@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962925827 RBLOTTNHMCZCST-LADGPHEKSA-N 449.503 4.670 0 1 IJAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2sccc2Br)N1 963194936 RYRLXLXFCRIERH-CABZTGNLSA-N 440.668 4.871 0 1 IJAF COC(=O)c1ccc(Sc2ccccc2-c2cn(-c3c(OC)cccc3OC)nn2)cc1 1857548632 HMFKALYJXKGLJN-UHFFFAOYSA-N 447.516 4.889 0 1 IJAF C[C@H](C(=O)Nc1ccc(Oc2cccc(Cl)c2)c(S(N)(=O)=O)c1)c1ccccc1 1857570035 QEACKKQHBTVOBS-AWEZNQCLSA-N 430.913 4.522 0 1 IJAF CN(C)[C@@H]1CCC[C@H](C(=O)Nc2ccc3[nH][nH]c(=Nc4cccc5ccccc45)c3c2)C1 1857745107 SYRXVDLZFPQOOZ-AZUAARDMSA-N 427.552 4.941 0 1 IJAF CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C 2356616552 XPENJPIHMUNSFA-VPMGXJETSA-N 436.677 4.525 0 1 IJAF CC=C(C)C(=O)N[C@H]1C=C[C@@]2(C)C(=CC[C@@]3(C)[C@@H]4CC[C@H]([C@H](C)NC)[C@@]4(C)CC[C@@H]32)[C@@H]1O 2356722132 YQIJAGQQNZSPLF-DBBXHECCSA-N 440.672 4.761 0 1 IJAF NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)c(Cl)c2)cc1 3814689 QWZJQZBFJWDVON-UHFFFAOYSA-N 436.242 4.512 0 1 IJAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccccc1 4052445 YKPVQFCRJIUWEO-IRLDBZIGSA-N 440.421 4.993 0 1 IJAF CCOCCn1cc(C2CCN(Cc3cccc(C(=O)O)c3)CC2)c2cc(OC)ccc21 13586284 OFHIEGLAJRURRH-UHFFFAOYSA-N 436.552 4.764 0 1 IJAF COc1ccc(/C=C2\c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2)cc1OC 31862189 GMKYVBRSWLJBBE-HYARGMPZSA-N 445.515 4.918 0 1 IJAF CC(C)c1nc2c(NCc3cccs3)ncnc2n1CCCCOC(=O)C(F)(F)F 82179115 WYSDJLRKUYEWGA-UHFFFAOYSA-N 441.479 4.509 0 1 IJAF COc1cccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2)c1 96906508 BJDSIEHWYIXTJD-QHCPKHFHSA-N 433.504 4.531 0 1 IJAF CCNC(=O)c1ccc(C(=C2C[C@@H]3CC[C@@H](C2)N3Cc2c[nH]cn2)c2ccccc2)cc1 100999367 FFDISJYZGRAPGO-DQEYMECFSA-N 426.564 4.788 0 1 IJAF COc1ccc(CN2CCN([C@@H](c3ccccc3)[C@@H](O)c3ccccc3Cl)CC2)cc1 169330579 QWJJDIPPAHTUMV-UIOOFZCWSA-N 436.983 4.941 0 1 IJAF CC(C)c1ccc(NC(=O)[C@@H](CC(=O)c2ccc(C(C)C)cc2)N2CCN(C)CC2)cc1 169333771 RTVVGXNPCFPTOO-RUZDIDTESA-N 435.612 4.761 0 1 IJAF CCOC(=O)C1=C(c2ccccc2)N=C(C)[C@H](C(=O)OCC)[C@H]1/C=C/c1ccccc1OC 169715045 VLRKKTRNECQIKS-AEWYZMLBSA-N 447.531 4.953 0 1 IJAF CCS(=O)(=O)c1cccc(Cc2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)c1 586922543 PLSTVRBBMINBCW-UHFFFAOYSA-N 447.276 4.729 0 1 IJAF CC(C)Oc1cc2nc([C@H](N)Cc3c[nH]c4ccc(F)cc34)[nH]c2cc1Br 587175455 UOKLWRYDGWHQEL-OAHLLOKOSA-N 431.309 4.976 0 1 IJAF COC(=O)c1cc(Cl)c2[nH]c(-c3ccccc3N(C)C(=O)c3ccccc3N)nc2c1 587198030 DUKXRTHRXBKPLC-UHFFFAOYSA-N 434.883 4.529 0 1 IJAF CN1C(=O)[C@H](c2cc3c4c(cccc4n2)CC3)C(=O)[C@@H]2c3c[nH]c4cccc(c34)C[C@@H]2C1(C)C 587211358 FAKLUJNIFHGPAA-AFWDCEBSSA-N 449.554 4.674 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(CCCN(C(=O)c3ccccc3)C2)[C@H]1c1ccc(F)cc1 587346534 RULOKNNWQLCVBI-JYFHCDHNSA-N 431.463 4.565 0 1 IJAF CCOC(=O)[C@]1(c2ccc(Br)s2)CC(=O)c2ccc3c(c2O1)CCCC3 587531538 LOLOVRDZDOUOSA-HXUWFJFHSA-N 435.339 4.813 0 1 IJAF COc1ccc(Br)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587537943 BXTCZHXIDYBTKX-GHTZIAJQSA-N 427.250 4.866 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12[C@H]1CC[C@@H]2CN(Cc2ccccc2)C1 587598209 XJTPNZZFFIUNMH-FMWAUHEISA-N 427.500 4.635 0 1 IJAF COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(Cl)c1OC(C)=O 587691597 GYDMNFBFRGKXKR-DYBLOJMWSA-N 442.712 4.799 0 1 IJAF COc1cccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1OCC(F)F 587718631 OGZOJYPTKLVULX-YPMLDQLKSA-N 430.264 4.864 0 1 IJAF C[C@H](Oc1ccccc1)[C@]1(/C=C\N(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21 587739402 GUGKVYDLBJZDIW-KJHCMBHSSA-N 433.365 4.861 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccnc2NC(=O)OC(C)(C)C)N1 587741694 IAQDDYGLQRTDAR-GTNSWQLSSA-N 436.325 4.954 0 1 IJAF CCOC(=O)Cn1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587760056 WXHHJGOYLYMTMM-MCMMXHMISA-N 445.332 4.730 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(C(=O)C3CCOCC3)c2)N1 587835854 QWBVNEMHKLGXRO-ZSEKCTLFSA-N 432.333 4.821 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(COc2ccc3ccc(=O)oc3c2)N1 587838459 BNMSBNBBZLQAFH-GTJPDFRWSA-N 432.289 4.523 0 1 IJAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]1(c1ccccc1)[C@H]1C[C@@H]1C(=O)O 961745938 BUBDWAIVSDCFAP-DVBNTOJCSA-N 448.563 4.802 0 1 IJAF COc1ccc(OC(F)(F)F)cc1-c1cc(F)cc([C@H](CC(=O)O)c2nnc(C)o2)c1 1772595629 GSUHPEHSJHRTEX-INIZCTEOSA-N 440.349 4.698 0 1 IJAF CC(=O)N1CCC(NC[C@@H]2C=C(C)[C@H](Cc3nc4ccc(F)cc4[nH]3)C[C@@H]2C(C)C)CC1 2356286137 UOCYAFRQQBXPMK-SXWKCWPCSA-N 440.607 4.700 0 1 IJAF COC(=O)C1=C(C)N(C)C(NCc2ccccc2C(F)(F)F)=N[C@H]1CCc1ccccc1 199429184 HMSWQPLYIKUEKY-FQEVSTJZSA-N 445.485 4.545 0 3 IJAF CCOc1cccc(-c2onc(-c3ccc(F)cc3)c2C(=O)N[C@H](CO)[C@H](C)CC)c1 773603 WQCWFLOCJWLLAQ-FOIQADDNSA-N 426.488 4.683 0 1 IJAF O=C(NCc1ccccc1Br)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccccc1 4049704 DYICCCLNOTUXLB-IFMALSPDSA-N 435.321 4.857 0 1 IJAF C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2Cc1ccc(I)cc1 13740361 IEEFKHAHTJRPNR-OREJSRFESA-N 433.333 4.721 0 1 IJAF CC(C)N(c1ccc([C@](C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1C1CC1 34891682 HREWKBJAZORBQC-FQEVSTJZSA-N 427.488 4.938 0 1 IJAF CC(=O)CCCCC[C@H](NC(C)=O)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12 36338714 UEGWDPZGBSMNFF-VWLOTQADSA-N 447.579 4.538 0 1 IJAF COc1ccc2c(c1)ncn2-c1cc(OCc2ccccc2C(F)(F)F)c(C(N)=O)s1 40402975 VEUXEULZTVVJRP-UHFFFAOYSA-N 447.438 4.792 0 1 IJAF COc1ccc(NC(=O)c2cc3ccc(OCc4ccccc4)cc3oc2=O)cc1OC 40892845 YCZCJFXNAXPIJI-UHFFFAOYSA-N 431.444 4.642 0 1 IJAF COc1ccc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2cccs2)cc1 66262088 AJTNQWYDVXRPPP-IOUIBGKWSA-N 444.556 4.665 0 1 IJAF CCCCNC(=O)[C@@H]1C[C@@H](OCCCC)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 82198884 UQHIOFSSHWXYIQ-RPBOFIJWSA-N 436.596 4.599 0 1 IJAF CC(C)[C@@H](NC(=O)CCc1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1 95572220 GDLQCOGSRCDHHZ-XMMPIXPASA-N 426.988 4.820 0 1 IJAF CC(C)COCCCCCCCCCc1cc2cn([C@@H]3CC[C@H](CO)O3)c(=O)nc2o1 95580737 MZPXAPZQZVELRA-YADHBBJMSA-N 434.577 4.605 0 1 IJAF Cc1ccc(-c2csc(NC(=O)CSc3n[nH]c4c5ccccc5nc-4n3)n2)cc1 101491129 HLXGBRYQXVCYMK-UHFFFAOYSA-N 432.534 4.620 0 1 IJAF O=C1N(Cc2ccccc2)c2ccccc2[C@]1(O)c1c[nH]c2ccc(Br)cc12 199921172 IHLCFQNXFIVVOV-QHCPKHFHSA-N 433.305 4.713 0 1 IJAF C[C@H]([C@H]1[C@H](O)C[C@@]2(C)[C@H]3C=C[C@@H]4C(C)(C)[C@H](N(C)C)CC[C@@]45C[C@@]35CC[C@]12C)N(C)C=O 255205333 DCCCMFUGYVCZEK-GNULJOQBSA-N 442.688 4.579 0 1 IJAF CCc1nc2c(=O)n(Cc3ccccc3)nc(C3CCC3)c2c2cc(-c3ccccc3)nn12 299826158 ZGKNTMJAAKRAAZ-UHFFFAOYSA-N 435.531 4.984 0 1 IJAF O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc(C[S@@](=O)CC3CC3)[nH]c12 586960202 VDEVHGQENDFLJN-PMERELPUSA-N 439.434 4.632 0 1 IJAF Clc1nccc(-c2nc3cccc(I)c3[nH]2)c1Br 586978880 AVJWPWFRMWGGGG-UHFFFAOYSA-N 434.462 4.645 0 1 IJAF Nc1nc(O)c2nc(Cc3sc(-c4ccc(Cl)cc4)nc3-c3ccccc3)[nH]c2n1 587013370 MTLJMHGMJZTKGO-UHFFFAOYSA-N 434.912 4.675 0 1 IJAF O=C(c1nc2c(I)cccc2[nH]1)c1c(Cl)ccc(F)c1Cl 587133576 UJCJIIJHSRCJNE-UHFFFAOYSA-N 435.023 4.844 0 1 IJAF CC(=O)OC[C@]1(c2ccc(F)cc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336317 SXRVBXFVDSBLCQ-LADGPHEKSA-N 442.389 4.627 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1ccc(Br)c4ccc(OC)nc14)[C@@H](C2)C3=O 587416546 AZFRCHZNHTTYEJ-LHSJRXKWSA-N 426.266 4.503 0 1 IJAF Cc1sc([C@]2(CN)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)nc1-c1ccccc1 587613700 PTFSMJXAXCKXDF-CJFMBICVSA-N 444.512 4.640 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccn2[C@H](C(=O)O)c2ccccc2)N1 587752730 FIFCVJYRLXCWMO-PZVFOTJXSA-N 443.316 4.687 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccn2-c2ccc3c(c2)OCO3)N1 587756209 RLOPPHDPVXOVMS-GTJPDFRWSA-N 429.289 4.731 0 1 IJAF CC(=O)n1cc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(C)cnc21 587756731 LSPMOGPTMVRZHF-QKVFXAPYSA-N 430.321 4.704 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(C(=O)OC(C)(C)C)C[C@H]2C)N1 587763414 YSDBJYAXWYNTOI-IZDJOXEWSA-N 427.358 4.595 0 1 IJAF Cc1ccccc1C(=O)N1CCC2(CC1)N[C@@H](C)Cc1ccc(F)c(Br)c12 587766582 GWYYGMMVMCAAEP-HNNXBMFYSA-N 431.349 4.562 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Cn1nc(C)c(Cl)c1C 587865370 XEUSZJNZRGGJKS-UHFFFAOYSA-N 426.826 4.775 0 1 IJAF COc1c(Cl)cc(C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)cc1Cl 587867124 SXLMECBXTVVBEL-UHFFFAOYSA-N 446.212 4.976 0 1 IJAF CCCCNS(=O)(=O)c1ccc2nc(-c3cccc(-c4ccc(OC)cc4)c3)[nH]c2c1 587936079 RGNZKIUKERJYDX-UHFFFAOYSA-N 435.549 4.984 0 1 IJAF O=Cc1ccc2oc([C@@]3(c4ccc(Cl)cc4)N[C@H](C(=O)O)Cc4cccc(F)c43)cc2c1 962896184 JGLRILTXWXGMAP-NBGIEHNGSA-N 449.865 4.929 0 1 IJAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@]2(CCSc3ccc(F)cc32)N1 963176289 HSHFDTMVQLNVLJ-CRAIPNDOSA-N 431.838 4.836 0 1 IJAF COc1c(Cc2cccc3ccccc23)cc(=O)n2c1SC[C@H]2C(=O)Nc1ccccc1 1857592725 CJESVAAWTMCMIG-QFIPXVFZSA-N 442.540 4.886 0 1 IJAF COCCCO[C@@H](c1ccccc1)[C@@H]1CCCN(C(=O)N[C@H](CN)CC2CCCCC2)C1 35952201 WMJKWWVIOIGGCK-DSITVLBTSA-N 445.648 4.500 0 1 IJAF CN(C)C12CCN(CCN)C([C@H](c3ccc(Cl)cc3)C1)[C@H](c1ccc(Cl)cc1)C2 40421451 SFTYSIKUZZQXOM-WOLZVPSQSA-N 432.439 4.988 0 1 IJAF Cc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1cccc(Cl)c1 40568569 XUBYJWPTNIAGSN-UHFFFAOYSA-N 435.705 4.933 0 1 IJAF CO[C@H]1Cc2sc([C@H](O)c3ccccc3)cc2C2(CCN(Cc3ccccc3)CC2)O1 53243453 UMYWBSZKHRPVCV-JWQCQUIFSA-N 435.589 4.866 0 1 IJAF CC(=O)OC[C@@]1(C(=O)O)CCC[C@@]2(C)[C@H]3CC[C@@H]4C[C@@]3(CC[C@@H]21)C[C@H]4COC(=O)C(C)C 70455264 YXAGJAFSQKHJEB-AXRFVADWSA-N 448.600 4.843 0 1 IJAF biogenic,in-vitro O=C1CCCCCCCCCC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)CCCN1 103215462 UGOVYXXHEOPXDF-LJQANCHMSA-N 429.026 4.798 0 1 IJAF COc1ccc(C2=NO[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@@H]2c2ccc(OC)cc2)cc1 103236572 FNKPBDXRNQCNKH-ZJSXRUAMSA-N 434.879 4.723 0 1 IJAF Cc1cc(=O)c(-c2nnc(Nc3cccc(C(F)(F)F)c3)s2)nn1-c1ccccc1 103282334 SSDSRMWLSBIQCL-UHFFFAOYSA-N 429.427 4.822 0 1 IJAF COc1ccccc1N(C(=O)OC[C@H]1CC[C@H](COCC(=O)O)CC1)c1ccccc1 169038924 JJNKTKDAONRNHI-KDURUIRLSA-N 427.497 4.878 0 1 IJAF OCc1cc([C@H](O)CNCCc2ccc(NCc3ccc4ccccc4c3)cc2)ccc1O 169351195 VJLYLTVVZYETOF-MUUNZHRXSA-N 442.559 4.516 0 1 IJAF Cc1ccc2c(c1)C1(C(=O)N2)c2c(c3ccccc3oc2=O)Oc2c1c(=O)oc1ccccc21 169597874 HVHOPVABOUAJHA-UHFFFAOYSA-N 449.418 4.600 0 1 IJAF CC(C)N1CCC[C@H](COC(=O)c2ccccc2-n2c(O)cc(Cc3ccccc3)c2O)C1 169729241 FDAHJHUEZNOTSX-NRFANRHFSA-N 448.563 4.757 0 1 IJAF O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F 207006764 VENWKQHIOIEAII-UHFFFAOYSA-N 447.572 4.520 0 1 IJAF CC[C@@H]1C[C@@H]2C(=O)[C@H](C1)[C@@H](c1ccc(OC)c(OC)c1)N[C@H]2c1ccc(OC)c(OC)c1 254153252 WKYUVQWNAQPXMN-KPLKNDRLSA-N 439.552 4.728 0 1 IJAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@](C)(O)CO2 255207204 DONLQZCYNNQRBN-XOZMLSQVSA-N 432.645 4.909 0 1 IJAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]1(O)[C@H]2C 255269491 SYYHBUHOUUETMI-AJILFPHISA-N 430.629 4.829 0 1 IJAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)C[C@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 256433463 NCLLSOCDVMFDSK-KYEBDZQNSA-N 432.645 4.765 0 1 IJAF CC(=O)Cc1c(-c2ccc(S(C)(=O)=O)cc2)nc2cccc3c2c1-c1ccccc1C3=O 587209480 PVOWCJYGKSUNAA-UHFFFAOYSA-N 441.508 4.648 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C(=O)N1CCc3ccccc31)(c1c[nH]c3ccccc13)O2 587397098 RYPBHKZLJKLGLF-MHZLTWQESA-N 437.499 4.509 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1ccc(Br)c(OC(F)(F)F)c1)[C@@H](C2)C3=O 587420929 IFLOSHQQVCMLIN-APPDUMDISA-N 429.188 4.845 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1cccc(N4CCN(Cc5ccccc5)CC4)c1)[C@@H](C2)C3=O 587441473 FWEWYVQOFSGDFO-CUBQBAPOSA-N 440.543 4.506 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1c(I)ccnc1Cl)CC2=O 587471339 LBYRHFRDVYPPGR-AWEZNQCLSA-N 443.668 4.704 0 1 IJAF Cc1cc(-n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c(Cl)cc1S(C)(=O)=O 587660356 BFOXKRSLJJSHME-UHFFFAOYSA-N 442.899 4.557 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCNc3cccc(Br)c32)N1 587686040 VJDRUSLNBXYNLT-YPMLDQLKSA-N 440.154 4.944 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(=O)c2cc(Cl)ccc2O)N1 587697236 NAXWJWYXQYFDGU-OVWNDWIMSA-N 426.713 4.970 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCc3nccn3C)cc2)N1 587756931 SYSQGLXSCDLVGL-YEJXKQKISA-N 430.321 4.524 0 1 IJAF COC(=O)c1ccnc([C@@H]2CCCC[C@@]23N[C@H](C)Cc2cc(Br)c(F)cc23)c1 587769942 HCVYKLAFJVUSCH-JFUMZLFPSA-N 447.348 4.857 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(-c3ccccc3)nc3ncccn23)N1 587776340 WRWOQJPTKHEOEX-RBZFPXEDSA-N 437.316 4.922 0 1 IJAF COc1cc(/C=C/[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OC(C)=O 587809974 VWJIENGDYGOZHD-YVPBMNAJSA-N 434.305 4.811 0 1 IJAF COC(=O)c1ccc([C@@]2(c3ccccc3)N[C@H](C)Cc3ccc(F)c(Br)c32)o1 587829851 RJCHMEYICFKAOA-MCMMXHMISA-N 444.300 4.794 0 1 IJAF COc1cccc2cc([C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)c(=O)oc12 587838861 CUTXQQPEKAQSEV-FIKIJFGZSA-N 432.289 4.501 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@H](C)n1nc(C)c(Br)c1C 587869732 QLTGZSGJBRTCJB-ZDUSSCGKSA-N 435.297 4.565 0 1 IJAF Cc1c(F)cccc1NC(=O)NC(=O)CSc1nc2ccccc2nc1C(F)(F)F 653816401 MQAGBCMKEDTLKM-UHFFFAOYSA-N 438.406 4.537 0 1 IJAF Cc1ccc([C@]2(c3ccc(CN4CCN(C)CC4)cc3)NCCc3cc(Cl)ccc32)cc1 963390103 FRUOAQVBVRTUSW-MUUNZHRXSA-N 446.038 4.833 0 1 IJAF Cc1ccc(N2CCC3(CC2)CC(CCCOc2ccc(S(C)(=O)=O)cc2)C3)nc1 1857758119 MXZPRTQNFGRCLU-UHFFFAOYSA-N 428.598 4.649 0 1 IJAF O=C(c1cnccn1)N1CCC2(CC1)CCN(C(c1ccccc1)c1ccccc1)CC2 3955935 KWCDFJGEARCYQM-UHFFFAOYSA-N 426.564 4.584 0 1 IJAF CN(Cc1ccccc1)C(=O)c1cccc(N2C(=O)N[C@@H]3C[C@@]2(C)Oc2ccccc23)c1 8801945 LSILPQIGCHAOOP-ATIYNZHBSA-N 427.504 4.728 0 1 IJAF Cc1cc(=O)oc2c3c(ccc12)OC(C)(C)[C@H](OC(=O)CC(C)C)[C@@H]3OC(=O)CC(C)C 26578053 GCXLCEYAPFGYNO-DNQXCXABSA-N 444.524 4.861 0 1 IJAF CC(C)c1cc(C(C)(C)C)cc(-c2ccc(F)cc2)c1OC[C@H](O)C[C@@H](O)CC(=O)O 26743718 VESATANJIWURSD-WOJBJXKFSA-N 432.532 4.879 0 1 IJAF CCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 29327578 DXJWQOJWPCPPMJ-UHFFFAOYSA-N 428.540 4.777 0 1 IJAF Cc1ccc(-c2cncc(NC(=O)C(C)(C)S(=O)(=O)c3ccc(Cl)cc3)c2)s1 40878180 SELHIMASMNUSIZ-UHFFFAOYSA-N 434.970 4.963 0 1 IJAF CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2c(C)cccc2n1 45258667 LLKZNBPLCIOFFO-UHFFFAOYSA-N 432.915 4.893 0 1 IJAF CCNc1nc2sc(-c3cccc([C@H](C)NC(=O)C4(C)CC4)c3)nc2c2c1ncn2C 66258984 XIYMUIZKQDEJAQ-ZDUSSCGKSA-N 434.569 4.654 0 1 IJAF O=C(O)C1CN(Cc2cc(-c3noc(-c4ccc(Oc5ccccc5)cc4)n3)cs2)C1 73258524 BBKPNEUTSVSQSU-UHFFFAOYSA-N 433.489 4.774 0 1 IJAF Fc1cccc(CNc2ncnc3c2nc(-c2cccs2)n3CCc2ccccn2)c1 82184500 BXARGRAEDQBXDQ-UHFFFAOYSA-N 430.512 4.944 0 1 IJAF O=C(Nc1ccccc1F)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C4=CCCC4)cc3)[C@@H]2C1 95874760 WYUKKLYRKKBHOW-GSDHBNRESA-N 449.570 4.850 0 1 IJAF COCc1cc(NC(=O)c2ccc(Br)cc2)cc([C@]2(C)CCSC(N)=N2)c1 96174376 QJDYGDJENJQNNN-FQEVSTJZSA-N 448.386 4.515 0 1 IJAF Cc1cc(=O)oc2cc(OCCCCN3CCN(c4nsc5ccccc45)CC3)ccc12 96929503 VNVPVBRRPQUQFA-UHFFFAOYSA-N 449.576 4.692 0 1 IJAF Cc1nc(-c2ccccc2)c(C(=O)N2CCN(Cc3cccc(Cl)c3Cl)CC2)o1 103290137 NJJCOQQDNMLWEA-UHFFFAOYSA-N 430.335 4.915 0 1 IJAF Nc1cnc(-c2ccc(-c3cc(C(F)(F)F)ccc3-c3cnc(N)nc3)cc2F)cn1 224770273 OCVLZRQMWIRKLE-UHFFFAOYSA-N 426.377 4.590 0 1 IJAF Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)cc1 586879501 JPBFZSQPVMUWEH-UHFFFAOYSA-N 426.520 4.655 0 1 IJAF COc1cc(Br)c([C@@H](N)c2nc3cc(Cl)cc(Cl)c3[nH]2)cc1OC 586976564 WCBFJYKCYQLWIB-CQSZACIVSA-N 431.117 4.698 0 1 IJAF CCOc1cc(/C=C\c2nc3cc4c(cc3[nH]2)NC(=O)CC4)cc(Br)c1OC 586977338 FMALLCBPHOANAT-XQRVVYSFSA-N 442.313 4.788 0 1 IJAF CCNC(=O)c1ccc(-c2ccc(Cc3nc4cc(C(=O)O)c(F)cc4[nH]3)cc2)cc1F 587148015 XTGXQCBDHSIVNX-UHFFFAOYSA-N 435.430 4.547 0 1 IJAF Cc1c(Br)cnc2[nH]c(/C=C/c3cccc(I)c3)nc12 587184709 USOFLQADSQSMOQ-AATRIKPKSA-N 440.082 4.804 0 1 IJAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(C(F)(F)F)cnc3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587239105 HYCQHJDLVYHMCR-HKMRUAMVSA-N 440.466 4.532 0 1 IJAF Nc1cc(-c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)c2ccccc2n1 587254651 WBAMHMHNZIKGJK-UHFFFAOYSA-N 449.923 4.815 0 1 IJAF CC(C)(C)OC(=O)N[C@H]1CC[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587335782 MGCRTJHKRJYSLJ-GSMBIVSISA-N 427.472 4.706 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@H](C)Oc1ccc3c4c(c(=O)oc3c1)CCCC4)O2 587407016 GVXAITXRWZGSPY-PVPMGCCUSA-N 433.504 4.754 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(Oc3cc(-n4cccn4)ncn3)cc1)CC2=O 587475840 NABOTKCJCRJQHU-JOCHJYFZSA-N 442.475 4.819 0 1 IJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)c2ccccc2O[C@H]1c1ccc(O)cc1 587481285 BGLQCFSNSGFBES-IZZNHLLZSA-N 430.456 4.771 0 1 IJAF C[C@]1(c2ccc(N3CCCCC3)c(N)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587595084 ONTVAAFPOHFGBX-JYFHCDHNSA-N 430.504 4.842 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Br)cc(C=O)c2)N1 587675953 BXVQMKKQSBCULJ-XYZCENFISA-N 427.111 4.787 0 1 IJAF COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(Br)c1O 587681904 YHDPXPMXKXGMGW-ZKANADHPSA-N 445.126 4.689 0 1 IJAF COc1cc(Br)cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587684620 ZFQKXEKDKAHYQT-HUTHGQBESA-N 429.127 4.983 0 1 IJAF COc1ccc(C(=O)C[C@]2(C(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587723285 WMSYKFWCRVRKCS-YBTHPKLGSA-N 442.275 4.864 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2nc(Br)ccc2F)N1 587728305 RRXXELGFDGTVMP-ZKANADHPSA-N 432.106 4.683 0 1 IJAF C[C@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)N[C@H](C)Cc1cc(Br)c(F)cc12 587762623 UIBHBBVQQDKYAT-MTJIALIYSA-N 427.358 4.737 0 1 IJAF COc1cccc(-c2ncc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cn2)c1 587775534 RLHXMXVYMBRMBL-MPBGBICISA-N 428.305 4.677 0 1 IJAF CCOC(=O)C[C@@]1(CCc2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587797709 NBICLAQZWJDQQK-OYHNWAKOSA-N 434.349 4.904 0 1 IJAF COC(=O)c1cc2c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)ccc(OC)c2o1 587825898 BRJPWRPKZXEGRA-OVWNDWIMSA-N 448.288 4.753 0 1 IJAF CCOC(=O)CC[C@@]1(c2cccs2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587850330 YODIDVBELJBAGA-BUXKBTBVSA-N 426.351 4.771 0 1 IJAF CCOC(=O)c1cc(Br)c2[nH]c(CCCc3ccc(OC)cc3OC)nc2c1 587929127 RETUPUCMCLGIAO-UHFFFAOYSA-N 447.329 4.695 0 1 IJAF CSc1nc(Cl)cc(-c2ccc3c(c2)CC[C@H](C)N3C(=O)c2ccc(O)cc2O)n1 653680389 JBXCZTFOQMGTBA-LBPRGKRZSA-N 441.940 4.912 0 1 IJAF CN1CC[C@H](CCNCC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C1 653767522 WGOZJXKMNGPCLH-FQEVSTJZSA-N 435.641 4.506 0 1 IJAF Cn1c(=O)cc([C@H]2c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)c2ccccc21 961778772 RRSVEHLLKSQBPP-RUZDIDTESA-N 445.563 4.779 0 1 IJAF COc1cccc2c3c(cnc12)CCN[C@]31C[C@@H](NC(=O)C2CCCCC2)c2ccsc21 963053033 FXBITWWWSQTAQH-FQRUVTKNSA-N 447.604 4.836 0 1 IJAF O=C(N1CCC([C@@]2(c3ccc(F)cc3)NCCc3cc(Cl)ccc32)CC1)C(F)(F)F 963390364 IDZSQYZOKXGLAG-OAQYLSRUSA-N 440.868 4.669 0 1 IJAF CC(C)[C@@H](N[C@H]1CC=C(c2[nH]c3nccc4c3c2CN(C)c2ccc(F)cc2-4)CC1)C(=O)O 1772579754 GQIQALPJWJORRV-GAJHUEQPSA-N 448.542 4.954 0 1 IJAF O=C1c2ccc(Br)cc2C(=O)N1c1nc2ccc(Br)cc2s1 1772603226 IOJCPDVZUHIXCV-UHFFFAOYSA-N 438.100 4.622 0 1 IJAF O=C1Nc2ccc(Nc3ccc(C(F)(F)F)cc3)cc2[C@]1(O)Cc1ccc2c(c1)OCO2 1857575213 CREVQJZEGRGKTN-JOCHJYFZSA-N 442.393 4.560 0 1 IJAF COc1cc2oc(-c3ccc(NC(=O)c4ccc(F)cc4)cc3)cc(=O)c2c(O)c1OC 1857585525 QROPZRQXWSWSNU-UHFFFAOYSA-N 435.407 4.574 0 1 IJAF CCC=CC(=O)O[C@@H]1[C@@H](OC(=O)CCCC)c2c(ccc3ccc(=O)oc23)OC1(C)C 2356427094 OCCHZOSPYLEXCT-XZOQPEGZSA-N 428.481 4.617 0 1 IJAF CC(C)C(=O)[C@H]1C[C@H](C)[C@@H]2[C@@H](C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O1 2356468961 WHWYXQVLFYMSBH-KXLAMSLKSA-N 430.629 4.814 0 1 IJAF COc1cc(CCNC(=O)c2c(-c3ccccc3F)noc2-c2ccoc2)cc(OC)c1 775276 MLVMLVQJWTZSCM-UHFFFAOYSA-N 436.439 4.730 0 1 IJAF C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C\C=C3C[C@@H](O)C(C)(O)[C@H](O)C3)CCC[C@@]21C 28131189 DFZPGZLDGQZZBM-DGGRSHGCSA-N 434.661 4.900 0 1 IJAF CC(C)(C[C@@](O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1cc(Cl)cc2c1OCC2 38269222 AZYGKDQZZHOKOM-FQEVSTJZSA-N 439.865 4.750 0 1 IJAF O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)s1 40425220 ASLXIOZFLLFQLE-PMACEKPBSA-N 427.953 4.947 0 1 IJAF CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2C(=O)c1cccc(C(=O)O)c1 45194628 OFCNASJVQXNOKP-UHFFFAOYSA-N 433.533 4.960 0 1 IJAF O=c1cc(-c2ccc(Cl)cc2F)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1 64560263 RBKWTBRKCDWEQL-UHFFFAOYSA-N 436.918 4.743 0 1 IJAF COc1ccc(-c2csc(NCCCC(=O)NCCc3ccccc3F)n2)c(OC)c1 82195724 WIKWOCFFOAIORI-UHFFFAOYSA-N 443.544 4.517 0 1 IJAF Cc1nnn(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)C(C)C 95572789 KXBWERIALIAZGM-QGZVFWFLSA-N 448.523 4.952 0 1 IJAF COCCC(=O)N[C@@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1 95587383 IDMVTOZYZLLLTD-KRWDZBQOSA-N 427.508 4.649 0 1 IJAF C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C(=O)N3CCCc4ccccc43)CC[C@H]12 253757071 RRUPVLIBPJJDSA-BNYLYJPMSA-N 432.608 4.879 0 1 IJAF 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4.738 0 1 IJAF CCOCCn1cc(C2CCN(Cc3ccccc3OCC(=O)O)CC2)c2ccccc21 13586275 QEABMFNRUQJING-UHFFFAOYSA-N 436.552 4.521 0 1 IJAF CCSc1ccnc(C[S@@](=O)c2nc3ccccc3n2C(=O)OCC(C)C)c1C 13820778 HPGYIOQSPVFGSE-LJAQVGFWSA-N 431.583 4.800 0 1 IJAF COC(=O)[C@@H]1CCC[C@@H](Nc2[nH]nc3cccc(OCc4cnc(Cl)c(Cl)c4)c23)C1 26725807 WIOVYYFWXBIPQJ-ZIAGYGMSSA-N 449.338 4.987 0 1 IJAF C[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1 27556870 WPIPAMGQNVWVQW-IBGZPJMESA-N 446.574 4.636 0 1 IJAF CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@H]2CCCO2)cc1 40893786 OOYWJMMDIGXFRM-JOCHJYFZSA-N 435.568 4.687 0 1 IJAF CC1CCN(c2ncc(C(=O)NCCc3cccc(F)c3)c(-c3ccc(F)cc3)n2)CC1 82140867 KKGYPDHYZHCBGN-UHFFFAOYSA-N 436.506 4.631 0 1 IJAF Cc1cnc(NC2CCCCC2)nc1-c1c[nH]c(C(=O)NCc2ccc(F)c(F)c2)c1 87612964 YGIRJVLFRYBTBK-UHFFFAOYSA-N 425.483 4.733 0 1 IJAF CCOC(=O)[C@H](C)Sc1nc2cc(N3C(=O)c4ccccc4C3=O)c(Cl)cc2s1 103202387 HETQMQNUBJIVCQ-JTQLQIEISA-N 446.937 4.794 0 1 IJAF CCCCOc1cccc([C@@H]2[C@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2Cc2ccco2)c1 169689234 YMZIQFJAYPCFMK-FGZHOGPDSA-N 435.476 4.512 0 1 IJAF CCCC(=O)c1c(O)cc(OC)c(Cc2c(O)c(C)c(O)c(C(=O)CCC)c2O)c1C 238734886 MDEGVPPZHSETEE-UHFFFAOYSA-N 430.497 4.691 0 1 IJAF Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(-c3nc4c(O)nccc4[nH]3)cc2)c(C)c1C 586950984 PIXXDMHWRYJARG-UHFFFAOYSA-N 436.537 4.673 0 1 IJAF COC(=O)C1=C(C)NC(C)=C(c2nc3cnccc3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587053835 AIRDWBQRTFYWCB-GOSISDBHSA-N 429.307 4.830 0 1 IJAF Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2c(I)cccc2[nH]1 587147437 MZTQTZZVKPCCTG-UHFFFAOYSA-N 436.203 4.513 0 1 IJAF N[C@@]1(c2nc3cc(Br)c(Br)cc3[nH]2)C[C@H]1c1ccccc1F 587159171 ZZHBZYFQLMWFAV-FVMDXXJSSA-N 425.099 4.569 0 1 IJAF CC(C)(C)OC(=O)N1C[C@H]2C[C@]3(Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)[C@H]2C1 587341338 WDNLCRLVUBFCFE-SGIAIWDHSA-N 439.483 4.516 0 1 IJAF CC[C@@H]1CCCCN1C(=O)C[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587344295 MYHXDFNIYKRRCS-FMNCTDSISA-N 425.500 4.830 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cc(Br)ccc1N)(c1ccccc1F)O2 587386743 WTPWJQVIXLBAMU-QFIPXVFZSA-N 441.300 4.970 0 1 IJAF COc1cc2c3c(c1)O[C@](CSc1ccccc1C(=O)O)(c1ccccc1)[C@@H](C2)C3=O 587453977 VQDNJLQPDQBQLW-UQBPGWFLSA-N 432.497 4.829 0 1 IJAF CCN(CC)c1ccc(-c2nn(-c3nnc(Cl)c(C)c3C)c(=O)c3ccccc23)c(O)c1 587665700 NUFGVVQCVAJKOK-UHFFFAOYSA-N 449.942 4.665 0 1 IJAF COc1ccc(Br)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587679339 QLMWWZSBIRIGMA-HUTHGQBESA-N 429.127 4.983 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(C(F)(F)F)Oc3ccc(N)cc32)N1 587724025 YWOKYLZBFGEABU-LZVRBXCZSA-N 443.238 4.787 0 1 IJAF Cc1nc2ccccc2c(C(=O)O)c1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587776491 DGXAFXRJRYNTJV-XFNZEKPQSA-N 443.316 4.941 0 1 IJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@@H](C)Oc1ccc2c(c1)OCO2 587865260 ZLEBRJOZZHPHPC-CYBMUJFWSA-N 448.397 4.804 0 1 IJAF CCO/C(O)=C1\C(C)=NC(=S)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1 617980976 CBAZSOZAUXOKCS-HFEWCJDKSA-N 448.548 4.744 0 1 IJAF COc1cc(OC)cc(-c2nc(C)c(COc3ccc4c(c3)OC[C@@H]4CC(=O)O)s2)c1 653717564 UVHGGXXPKFGTRS-HNNXBMFYSA-N 441.505 4.665 0 1 IJAF C[C@]1(c2cccc(OC(F)(F)F)c2F)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962972184 UEUSAQZBLGOBGV-PIGZYNQJSA-N 439.739 4.518 0 1 IJAF CCOc1ccc(COc2cccc([C@@H]3NCCc4c(C(=O)O)cccc43)c2)cc1OCC 963126584 WAVNPASPLVFYBH-SANMLTNESA-N 447.531 4.996 0 1 IJAF COc1ccc2c(c1OC)[C@@]1(CCCc3oc(C)c(C)c31)N(C(=O)c1ccccc1N)CC2 963143780 UVHBDPUTRJVYAY-MHZLTWQESA-N 446.547 4.774 0 1 IJAF CC(C)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2ccc3n[nH]cc3c2C[C@H]1C 1857562095 ORHPBGPDQGRLKQ-KVMPIEMASA-N 425.479 4.931 0 1 IJAF CCn1c(=O)cc(C2CCN(C)CC2)c2cc(C(=O)N(C)c3ccc4c(c3)CCC4)ccc21 1857591514 UXDUGMVCLGRXNA-UHFFFAOYSA-N 443.591 4.596 0 1 IJAF COC(=O)c1c([C@H]2[C@@H](C(C)C)CC[C@@]2(C)CC(=O)O)cc(C)c(Br)c1O 1857636275 DZDZOZMMGGPPRN-RRBXVBTKSA-N 427.335 4.880 0 1 IJAF N=c1sc2cc(OC(F)(F)F)ccc2n1CCn1cc(-c2cccc(Cl)c2)nn1 1857747146 IAFZUIUNQFPYRO-UHFFFAOYSA-N 439.850 4.693 0 1 IJAF Cc1cccc(Cn2cccc2/C=C2\CC[C@@H]3[C@H]4CCCN5CCC[C@@H](CN3C2=O)[C@@H]45)c1 1857760486 BJENLFVPDKMDNS-ZLBSQKBZSA-N 429.608 4.723 0 1 IJAF CO[C@@H]1C[C@H](CC[C@]2(C)[C@H](C)CC[C@@]3(COC(C)=O)C(COC(C)=O)=CCC[C@@H]32)CO1 2356661797 PUPLZFXCMMDGOD-QITVBBABSA-N 436.589 4.661 0 1 IJAF O=C(NCc1ccc(Cl)c(Cl)c1)c1cc([C@H]2CCCCN2C(=O)OCCF)on1 61903433 UIGIWOZAMIBGLP-MRXNPFEDSA-N 444.290 4.545 0 3 IJAF CCOc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCc1ccccc1N 769070 WENBMKLHVZHYEC-LADGPHEKSA-N 449.938 4.729 0 1 IJAF CCOc1ccccc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCc1ccccc1F 4053289 HTBSURFFQJAINR-ILBGXUMGSA-N 432.495 4.675 0 1 IJAF Cc1ccc(O)c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(F)cc4)nc23)c1 12849647 RAFJZWAIXCXRER-UHFFFAOYSA-N 430.361 4.821 0 1 IJAF COc1ccc(F)cc1C(C)(C)C[C@@](O)(CN1CCC(=O)c2ccccc21)C(F)(F)F 34633702 VQMSYLLYQOARPD-JOCHJYFZSA-N 439.449 4.888 0 1 IJAF C[C@H](C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 43746835 NLJKTOFSZHHYJC-JZXOWHBKSA-N 445.950 4.886 0 1 IJAF biogenic CCS(=O)(=O)c1ccc(OC)c(Nc2nc(-c3cccc(-c4ccccn4)c3)co2)c1 81660792 FNRGHGGMYQPJJU-UHFFFAOYSA-N 435.505 4.949 0 1 IJAF CCCCOCCCNc1cncc(Oc2ccc(C)cc2-n2nc3ccccc3n2)n1 82068567 KEIXIGWALXANKJ-UHFFFAOYSA-N 432.528 4.930 0 1 IJAF Cn1c2c(c3cc(S(=O)(=O)c4csc5ccccc45)cc(F)c31)[C@@H]1CC[C@@H](C2)N1 100633059 JLVIWUPZBQHIEA-SJCJKPOMSA-N 426.538 4.714 0 1 IJAF Cc1ccc(C(=O)O)cc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1 103292905 IUAZRQBVSXWUCI-UHFFFAOYSA-N 438.292 4.781 0 1 IJAF COc1ccc(CC(=O)O)cc1-c1ccc(C)c2c1CN(C(=O)OCc1ccccc1)CC2 144098762 MXGRXWDLUVIMHB-UHFFFAOYSA-N 445.515 4.993 0 1 IJAF COc1ccc(CC2=C3c4cc5c(cc4CCN3Cc3c2ccc2c3OCO2)OCO5)cc1 473234859 DGHJJVXOUHBBGU-UHFFFAOYSA-N 441.483 4.635 0 1 IJAF COc1cc(-c2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)cc(Cl)c1OCC(C)C 587046576 WYQDOEQHBLGLJG-UHFFFAOYSA-N 440.931 4.682 0 1 IJAF O=C(O)c1ccccc1NCCNc1ccccc1-c1nc2cc(F)c(F)c(F)c2[nH]1 587231291 PFOPOWZMUGZHIM-UHFFFAOYSA-N 426.398 4.869 0 1 IJAF CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1[C@@]1(C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332449 AEZHUXINYHDODF-NBWLIZLVSA-N 439.483 4.658 0 1 IJAF Cc1ccc(CNC(=O)C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587341414 XLRJHQYLXBKHFX-AOYPEHQESA-N 433.479 4.664 0 1 IJAF CCOC(=O)[C@H](c1ccccc1)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587347627 LUZAAQIIOJINJT-MVERNJQCSA-N 434.463 4.996 0 1 IJAF COc1cc2c3c(c1)O[C@@](C)(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H](C2)C3=O 587419579 GZZRSDFPDNITLX-XOBRGWDASA-N 439.817 4.902 0 1 IJAF CCOC(=O)[C@@H](CC)[C@@]1(c2cccc(C(F)(F)F)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587423311 WQDBIXIOVKXWSW-PMAPCBKXSA-N 448.437 4.946 0 1 IJAF COc1ccc(Br)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587678912 PEDXEMLDWPRTOW-HUTHGQBESA-N 429.127 4.983 0 1 IJAF Cc1ccc(C(=O)C[C@@]2(CCCO)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587828301 SDVQMDRWDFUIFC-OYHNWAKOSA-N 434.349 4.672 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(C[C@@H]3CC4(C[C@H]3C2)OCC(C)(C)CO4)N1 587838593 OHNPANLLALYHDA-FVQBIDKESA-N 438.381 4.907 0 1 IJAF CCc1ccc([C@]2([C@H]3CC[C@@H](C(=O)O)C3)c3cc(OC)c(OC)cc3C[C@H](C)N2C)cc1 962567739 JWHUNXMNOJRSJV-GCXLLKKRSA-N 437.580 4.887 0 1 IJAF CC(=O)N(c1nc([C@@H]2c3ccsc3CCN2C(N)=O)cs1)c1cccc(C)c1C 962701488 BBDKMYAQBHRALA-IBGZPJMESA-N 426.567 4.532 0 1 IJAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2csc(Br)c2)N1 963183097 SICCMQLPKBUSSI-TVQRCGJNSA-N 440.668 4.871 0 1 IJAF Cn1c(Cc2ccccc2)ccc1[C@H]1N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963196281 SLYUVJWZJGTUKH-CTNGQTDRSA-N 448.872 4.976 0 1 IJAF CCCC(=O)C[C@@]1(C2CC2)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963854065 MOGXSHHVTSUXGG-KBMIEXCESA-N 429.557 4.996 0 1 IJAF Cc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccncc2)cn1C(C)C 1772656907 HGKVRKBBNDOVNG-UHFFFAOYSA-N 429.442 4.748 0 1 IJAF CCN(CC)C(=O)CC[C@@H]1CC[C@]2(CCCN(Cc3ccc(Br)cc3)C2)O1 96018800 JLWTZVVXWIRDSE-IRLDBZIGSA-N 437.422 4.611 0 3 IJAF O=C(NC1CCCCC1)N1C[C@@H]2C[C@H](C1)Cn1c2c(-c2ccc(Cl)cc2)ccc1=O 25421983 IUUOFQIGFLULDT-AEFFLSMTSA-N 425.960 4.630 0 1 IJAF biogenic O=C1c2cccc(F)c2C(=O)N1CCCCCN1CC=C(c2c[nH]c3ccccc23)CC1 27331801 FVZDREXTEDTXIU-UHFFFAOYSA-N 431.511 4.863 0 1 IJAF O[C@@H](Cc1ccccc1)CN1CCN2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1 29056526 WRZZCPUVRXRVCC-KCHLEUMXSA-N 426.604 4.571 0 1 IJAF O=C(Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12)NCc1ccccc1 36518292 RCUXXKKYRUQYRR-UHFFFAOYSA-N 433.891 4.884 0 1 IJAF CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2C[C@H](O)C3=CC(=O)O[C@@H]3[C@]21C 38562069 TUHLUXIESILORF-ZWRXBZFVSA-N 444.612 4.810 0 1 IJAF in-vitro Cc1ccc2c(c1)C1(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC1)C[C@@H]2CC(=O)O 45358604 QXZBMZCHBSRYEQ-LMSJDQFCSA-N 436.596 4.825 0 1 IJAF OCCc1cn(C[C@H](OCc2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)nn1 95580139 SNOBNQGDBUPIEK-IBGZPJMESA-N 426.731 4.731 0 1 IJAF CCOC(=O)[C@@](C)(CC1CCOCC1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12 115656895 YQBJELZDUAJILG-QHCPKHFHSA-N 427.932 4.687 0 1 IJAF Oc1nc2sc(Cl)cc2c(N[C@@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1 299832815 WEPIAXIAUHNMJX-OAHLLOKOSA-N 425.945 4.705 0 1 IJAF COc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3Br)c2)c1 299841416 ZSMKWWIIMZNYDQ-UHFFFAOYSA-N 425.282 4.962 0 1 IJAF Cc1cccc(C(=O)Nc2ccc(Cl)c(C(=O)Nc3ccc(-c4ncc[nH]4)nc3)c2)c1 299866879 PQOMGTUZLKQOOG-UHFFFAOYSA-N 431.883 4.938 0 1 IJAF CSc1ccc2nc(C3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)[nH]c2c1 586955544 QJTMLLVFWBATOG-UHFFFAOYSA-N 429.611 4.977 0 1 IJAF CCC[C@H](NC(=O)c1cc2ccccc2s1)c1nc2ccc(N3CCN(C)CC3)cc2[nH]1 587034770 LKDBFFYUOPXSEF-FQEVSTJZSA-N 447.608 4.801 0 1 IJAF CN(C)S(=O)(=O)c1cccc2nc(Cc3ccc(-c4ccccc4Cl)cc3)[nH]c12 587063100 OJFBXVDSZPHTLJ-UHFFFAOYSA-N 425.941 4.724 0 1 IJAF COc1cc2nc(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)[nH]c2cc1OC 587120299 WTYGJUMYZMSYAZ-UHFFFAOYSA-N 439.397 4.976 0 1 IJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H]4C[C@@H]4c4cccc(F)c4)[nH]c3c2)cc1 587162281 ISKPKOZSIRRTBB-WOJBJXKFSA-N 437.496 4.783 0 1 IJAF Cc1nc2[nH]c(-c3cc(I)ccc3Cl)nc2cc1Br 587182504 HUAMNJGZACLQJZ-UHFFFAOYSA-N 448.489 4.954 0 1 IJAF Cc1nc2[nH]c(/C=C\c3cccc(I)c3)nc2cc1Br 587183206 BOUKCVVIOBWZKR-WAYWQWQTSA-N 440.082 4.804 0 1 IJAF CC[C@H](c1nc2cc(Cl)c(F)c(F)c2[nH]1)n1cc(I)c(C)n1 587186156 SNZQFUWQAIAAMY-SNVBAGLBSA-N 436.631 4.603 0 1 IJAF CCOC(=O)CC[C@@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339988 RNGDRMSCURRMFR-ZCYQVOJMSA-N 435.451 4.524 0 1 IJAF COc1cc(O)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Br 587537877 BOXGDSKJDDXRQG-GHTZIAJQSA-N 443.249 4.572 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CCN(C(=O)c1ccc(Cl)cc1)CC2 587545655 HSKRVBCYNMZZMA-NRFANRHFSA-N 449.890 4.682 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(C(=O)O)c1c(Cl)ccc(F)c1Cl 587557463 RWOZWCNOPXSMBP-IIBYNOLFSA-N 449.217 4.780 0 1 IJAF Cc1nc(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)ccc1Br 587653943 OOVKBYSQKXBJEZ-UHFFFAOYSA-N 428.236 4.797 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc3ccc(Br)cn23)N1 587685167 SIKLHRYYNFYCER-XLFHBGCDSA-N 439.126 4.622 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Cl)c3ccccc3n(C)c2=O)N1 587703836 HNJIYRKFAQCORA-GIGQVBGESA-N 435.724 4.717 0 1 IJAF CCOC(=O)CC[C@]1(c2cccc(CN3CCCC3)c2)NCCc2c1sc(C)c2C 963013149 IBQGTYUOIGPWCK-RUZDIDTESA-N 426.626 4.693 0 1 IJAF Cc1ccc(N2CCOCC2)c(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C)c34)cc2)c1 1772570724 DRIMARLBYJLITN-UHFFFAOYSA-N 442.523 4.722 0 1 IJAF O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(N2CCc3c(cnc4ccnn34)C2)c1 1772597068 DFFRQPFUNWMMEA-UHFFFAOYSA-N 437.425 4.563 0 1 IJAF CCn1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)CC)cc4Cl)c3)cnnc21 1857544932 FDRJQKYPLHOQED-UHFFFAOYSA-N 444.919 4.766 0 1 IJAF COCCOc1ccccc1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1 1911581927 PANKOZQZUGXYCW-UHFFFAOYSA-N 440.975 4.744 0 1 IJAF O=Cc1ccc([C@H](C2CCCC2)[C@@H]2C[C@H](CN[C@@H]3CCCC34CCCC4)[C@]3(O)C[N@@]23)cc1 2356727527 JXFMFXGKZSQORA-VSIIUQIESA-N 436.640 4.868 0 1 IJAF CC1=C(CC[C@@H](C)CO)O[C@@H]2C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@@]3(C)[C@H]12 254003370 YHGXHXTZNBXLKF-IZXJRXPXSA-N 430.629 4.877 0 3 IJAF O=c1oc(CCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)c(-c2ccc(F)cc2)o1 1841878 DRNXEAJAKDQKOV-UHFFFAOYSA-N 437.298 4.710 0 1 IJAF COc1ccc([C@@H]2C[C@@H](c3ccc(OCc4ccccc4)cc3)n3nc(N)nc3N2)cc1 2472324 LJMVMBUQIYPDMW-GOTSBHOMSA-N 427.508 4.594 0 1 IJAF C[C@H](CN(C)C)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cccc2ccccc12 4055021 BSAJKNILPLUGQZ-LZGLPUDESA-N 435.955 4.651 0 1 IJAF CC(C)c1ccc2c(CCCCNS(=O)(=O)c3ccccc3)cc(C(=O)O)c-2cc1 13826279 NABDGKYIEDLLPV-UHFFFAOYSA-N 425.550 4.914 0 1 IJAF O=C(c1ccc(Cl)cc1Cl)[C@@](O)(Cn1cnnc1)c1ccc(Cl)cc1Cl 26009608 FGSWJTGPFPEFJV-QGZVFWFLSA-N 431.106 4.662 0 1 IJAF Cc1ccc(C(=O)NN2CC=C(c3ccc4[nH]cc(CCN5CCCC5)c4c3)CC2)cc1 27858450 ARNQZWHSIMTQHL-UHFFFAOYSA-N 428.580 4.549 0 1 IJAF OC1(c2ccccc2)CCN(CCOc2ccc(Oc3nc4ccccc4o3)cc2)CC1 40936624 DXYLCDRFEVYPSH-UHFFFAOYSA-N 430.504 4.983 0 1 IJAF CCC12C[C@@H]3C[C@H](C1)CC(C(=O)N1CCC(F)(CNCc4ccc(C)cn4)CC1)(C3)C2 64549099 ZENQBPNIDOLSEI-JUJAOGAQSA-N 427.608 4.807 0 1 IJAF COc1cc(Br)cc(-c2noc([C@H]3CCCN3Cc3ccccc3)n2)c1OC 103288398 UNXDPJROINEVBA-QGZVFWFLSA-N 444.329 4.853 0 1 IJAF CC1(C)OC(=O)N(c2ccc(-c3cc(-c4ncccn4)c[nH]c3=O)cc2)[C@H]1c1ccccc1 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C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 40164293 NTIXPPFPXLYJCT-CFTHBVFTSA-N 436.677 4.525 0 1 IJAF in-man CCOC(=O)c1cnn(C[C@@H](O)c2ccccc2)c1NC(=O)Nc1cccc2ccccc12 40876948 UNRXGNOJIBIVKP-JOCHJYFZSA-N 444.491 4.591 0 1 IJAF O=C1NCCC[C@@]1(c1ccccc1)C1CCN(Cc2ccc(Br)cc2)CC1 40973152 KCAXAFVXDVHEEZ-HSZRJFAPSA-N 427.386 4.509 0 1 IJAF C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 45245455 QPKLPSPOUSTGLV-OALUTQOASA-N 441.539 4.560 0 1 IJAF CCN(CC)C(=O)[C@@H]1C[C@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1 45290822 RHIKQVGEWPJKKR-RZFNWQHOSA-N 430.552 4.599 0 1 IJAF CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)CO[C@@H](c1ccc(C(=O)O)cc1)C1CC1 66098532 XVIRHCYHQMCJFE-CLJLJLNGSA-N 447.575 4.978 0 1 IJAF COC[C@@H]1CCCN1CCCOc1ccc(-c2nn(C(C)C)c(=O)c3ccsc23)cc1 72127916 VHOMOVHJTOKEFG-IBGZPJMESA-N 441.597 4.586 0 1 IJAF COc1ccccc1OC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 72179880 NIEFCECWKPFBGQ-UHFFFAOYSA-N 430.464 4.672 0 1 IJAF COc1cc2nc(NCCc3ccc(F)cc3)nc(NCCCOC(C)C)c2cc1OC 82129895 BVJRJEGNIOFFPL-UHFFFAOYSA-N 442.535 4.668 0 1 IJAF C[C@@](O)(c1ccc(N(C2CCC2)S(=O)(=O)c2ccccc2Cl)cc1)C(F)(F)F 84711947 DYTOJDIQEJWLBE-GOSISDBHSA-N 433.879 4.858 0 1 IJAF N[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cccc4F)n(C4CCCC4)c3n2)CC1 101468147 JSDUDTFXRSCOHV-OKILXGFUSA-N 427.503 4.645 0 1 IJAF COc1ccc(CCNC(=O)/C=C(/c2ccc(C)cc2)c2ccnc(Cl)c2)cc1OC 103187256 QOJQLJOCZROCQR-PGMHBOJBSA-N 436.939 4.851 0 1 IJAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4N3CCC(O)CC3)no2)cc1C#N 118268542 FKROOZHZUQAQTP-HSZRJFAPSA-N 444.535 4.506 0 1 IJAF Cc1ccc(-n2ncc3c(-c4ccc(C)cn4)cc(C(=O)NCc4cnc(C)cn4)cc32)cc1 142238862 IKPGHRSYEVJPTH-UHFFFAOYSA-N 448.530 4.733 0 1 IJAF O=C(O)Cc1ccc(-c2ccc(F)c3c2CN(C(=O)OCc2ccccc2)CC3)c(F)c1 144243693 UEWXHFSXWSQJJC-UHFFFAOYSA-N 437.442 4.954 0 1 IJAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1 205482361 KGHIJJAPMIIGBD-AIUHUKMKSA-N 447.579 4.530 0 1 IJAF COc1cc(-c2nc(-c3cc(C)nc(C)c3)c3n2CCOCC3)ccc1Br 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443.312 4.933 0 1 IJAF CCCCN(Cc1nc2cncnc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587192903 JHRDYIVATLGUQL-UHFFFAOYSA-N 427.508 4.904 0 1 IJAF CC(C)(C)OC(=O)N1CC2(CC[C@@]23Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)C1 587341286 VUTOALXWILNHAE-NLFFAJNJSA-N 439.483 4.660 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(CCCc3c2cnn3-c2ccccn2)[C@H]1c1ccc(F)cc1 587343873 VUSPSYJKPCPNMN-AHWVRZQESA-N 441.462 4.703 0 1 IJAF CC(C)(C)OC(=O)N1CCC[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587346703 SMPRHYOTNNJCQO-YKSBVNFPSA-N 427.472 4.660 0 1 IJAF C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587348305 WACRZIVWLIIVAR-SKTJCASZSA-N 441.499 4.906 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(CC(=O)Nc3ccccc3)c3ccccc13)O2 587392345 YYBNLIJHABLYHY-DEOSSOPVSA-N 425.488 4.877 0 1 IJAF CCOC(=O)c1cnc2ccc([C@@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2c1Cl 587421798 NFAKNNCAKRSJFB-MZNJEOGPSA-N 437.879 4.736 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1csc(N(C(C)=O)c4ccc(Cl)cc4)n1)[C@@H](C2)C3=O 587453192 VQRSURKSHZKFGZ-KKSFZXQISA-N 440.908 4.978 0 1 IJAF C[C@]1(c2cc(Br)cnc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568255 HCCQIJPWYUAQIW-OXJNMPFZSA-N 430.229 4.566 0 1 IJAF CC(C)(C)OC(=O)N1CCCC[C@]2(CC1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587596194 RGYJLZFPSHZSJZ-CJFMBICVSA-N 439.508 4.904 0 1 IJAF CCS(=O)(=O)c1c(Cl)cccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587606408 HWCKQZYINBWTHL-GHTZIAJQSA-N 444.892 4.542 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccn3cc(Br)nc23)N1 587678447 CINRDRGPCCKUJE-XXFAHNHDSA-N 439.126 4.622 0 1 IJAF CCOC(=O)C(F)(F)[C@@H]1CCC[C@@]2(C1)N[C@H](C)Cc1ccc(F)c(Br)c12 587706422 PVXZOOYCIBEHDH-BVRBVLIYSA-N 434.296 4.706 0 1 IJAF COCCOc1cccc(F)c1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587715982 CUTDEWBMWZQPIY-YUNKPMOVSA-N 426.301 4.550 0 1 IJAF COc1cc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OC(F)F 587720601 TWVFYQBIVPRTSK-OVWNDWIMSA-N 430.264 4.996 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccnc(NC(=O)OC(C)(C)C)c2)N1 587740088 CVHFWZDZZBQRSK-BBATYDOGSA-N 436.325 4.954 0 1 IJAF CCOC(=O)c1c(N)sc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C 587848103 ZNOKSDABAIMBBU-ZRNGKTOUSA-N 441.366 4.515 0 1 IJAF COc1ccc(-c2ccc(CCC(=O)O)n2NCc2ccccc2Br)cc1 587940897 NOTQXDVLYNKWRO-UHFFFAOYSA-N 429.314 4.687 0 1 IJAF O=C(c1cc(-c2ccccc2)on1)N1CCC(Oc2ccc(CN3CCCC3)cc2)CC1 653727820 KTUXMEPHMQNXEN-UHFFFAOYSA-N 431.536 4.621 0 1 IJAF CC(C)NC(=O)c1cccc2nc(-c3ccc(COC(=O)c4ccc(O)cc4)cc3)oc12 653831388 LUDOYVFYLYUYHB-UHFFFAOYSA-N 430.460 4.696 0 1 IJAF Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4[C@@H](C)CC(=O)C[C@H]4C)cn3)n2)s1 1772643769 DPUZQHDPUMFPHB-TXEJJXNPSA-N 441.582 4.604 0 1 IJAF CC1(C)CC2(CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)CO1 1857553370 PIZOKADQSHGMEZ-UHFFFAOYSA-N 425.558 4.541 0 1 IJAF CS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3nc4ccc(Cl)cc4s3)n2)cc1 1857556910 SUCUMJKLQABNNQ-UHFFFAOYSA-N 449.920 4.770 0 1 IJAF COc1cccc(CN2CC[C@@]2(C)C(=O)Nc2ccccc2Cc2ccccc2)c1OC 1857593011 BVHAZTLEVACQJX-MHZLTWQESA-N 430.548 4.898 0 1 IJAF CC(=O)O[C@@H]1C[C@H](C)[C@](C)(COc2ccc3ccc(=O)oc3c2)[C@@H]2CCC(=O)[C@H](C)[C@]21C 2356633103 PIGAODQEDMJGTF-DRRWHCSSSA-N 440.536 4.771 0 1 IJAF COc1ccccc1CNC[C@@H]1C=C(C)[C@H](Cc2nnc(-c3cncn3C)o2)C[C@@H]1C(C)C 2356824953 HAEQGHSOYBXBGD-FDFHNCONSA-N 449.599 4.666 0 1 IJAF O=C(NCc1ccccc1)[C@@H]1C(c2ccccc2)=Nc2ccccc2N1C(=O)c1cccnc1 169305266 XCPMFKUTRTYQBD-SANMLTNESA-N 446.510 4.548 0 3 IJAF CN(C(=O)[C@H]1c2ccccc2C(=O)N(C)[C@H]1c1cn(C)c2ccccc12)C1CCCCC1 4192693 VCQNFABVMRCKDA-DQEYMECFSA-N 429.564 4.880 0 1 IJAF NC(=O)c1ccc2c(c1)CCO[C@@H]2CCN1CC=C(c2csc3cc(F)ccc23)CC1 26490195 ADEBGCBREGNKQR-HSZRJFAPSA-N 436.552 4.933 0 1 IJAF CC(=O)N1CC[C@@H](C)c2c(C)ccc(CCN3CCN(c4nsc5ccccc45)CC3)c21 28528256 WGKKVLJBBALZSS-LJQANCHMSA-N 448.636 4.830 0 1 IJAF Cn1nc(COc2ccc(F)cc2)c2c1CCN(C(=O)Nc1ccc(F)c(Cl)c1)C2 64565984 YYVGTNVLXCYSIP-UHFFFAOYSA-N 432.858 4.521 0 1 IJAF CCc1cc(=O)c2ccc(OC(C)C)c(COC[C@]34CC[C@](C)(C(=O)O3)C4(C)C)c2o1 72118005 VMYAIKZBTUSQMW-RPBOFIJWSA-N 428.525 4.781 0 1 IJAF COc1ccc(S(=O)(=O)N(Cc2cnc3ccccc3c2)c2ccccc2)cc1OC 73157417 PQQFUBIYEHMFBO-UHFFFAOYSA-N 434.517 4.648 0 1 IJAF Cc1ccc(-c2nc3c(NCc4cccc(F)c4)ncnc3n2CCN2CCCCC2)o1 82181647 HPSFOEMJJNCZPV-UHFFFAOYSA-N 434.519 4.632 0 1 IJAF NC(=O)c1cc2c(-c3ccc(C(=O)NCc4ccnc(Cl)c4)s3)cccc2s1 95920691 SKAFXNGFXPGQIG-UHFFFAOYSA-N 427.938 4.707 0 1 IJAF in-vitro CC(C)CN(Cc1cc2c(cc1Cl)OCCCO2)C(=O)[C@H](C)CNCc1ccccc1 114100550 VHDOFXFVRCBIJH-LJQANCHMSA-N 445.003 4.912 0 1 IJAF O=C(O)CCC/C=C1\C[C@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)[C@H]3Cc4ccc(Cl)cc4C3)[C@@H]2C1 169369768 QITJIXDMDDJSSE-QOMGBGGISA-N 430.972 4.560 0 1 IJAF CN1C(=O)CC[C@@H]1c1cc2[nH]c(-c3ccccn3)cc2cc1Oc1ccc(CC(=O)O)cc1 209690858 KPCXHHRZCBNNKY-HSZRJFAPSA-N 441.487 4.943 0 1 IJAF Cc1nn(C2CC2)c2c1[C@H](c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O 220301236 NMPGZGXWNHOBFF-FQEVSTJZSA-N 432.915 4.589 0 1 IJAF O=Cc1ccc(OCc2occc2-c2nc3cccc(I)c3[nH]2)cc1 586900875 NWTHKYQJOGVZLS-UHFFFAOYSA-N 444.228 4.819 0 1 IJAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Br)cc2[nH]1 586939296 SYEBEGLXPAWHMA-INIZCTEOSA-N 442.766 4.654 0 1 IJAF N[C@H](Cc1cscn1)c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 587029084 HHDQVRSWYTVAOG-OAHLLOKOSA-N 431.443 4.533 0 1 IJAF CN(C)S(=O)(=O)c1cccc2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)[nH]c12 587095264 UCPUOJDBHHDBKY-UHFFFAOYSA-N 437.365 4.518 0 1 IJAF CC(C)(C)OC(=O)NC1(c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)CCC(=O)CC1 587234224 HWQJHZLMLAXYRJ-UHFFFAOYSA-N 447.841 4.978 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@@H](C)Oc1ccc3c4c(c(=O)oc3c1)CCCC4)O2 587407018 GVXAITXRWZGSPY-WZQKQDCOSA-N 433.504 4.754 0 1 IJAF C[C@@]1(c2cc3c(cc2Br)NC(=O)CO3)CC(=O)c2ccc3c(c2O1)CCCC3 587495380 CUXUNVUJAFQSRP-QFIPXVFZSA-N 442.309 4.539 0 1 IJAF C[C@H]1C[C@@]2(C[C@@H](C)N1C(=O)OC(C)(C)C)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587587286 MDNCFMOTKJPNMR-RNMIHPJCSA-N 439.508 4.901 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](C2(F)CCN(C(=O)OC(C)(C)C)CC2)N1 587718325 IRLIMSUMSJBKGW-PXAZEXFGSA-N 445.348 4.903 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(c2cc(F)ccc2F)N1 587719560 QDKZIXAJWXFUAT-OVWNDWIMSA-N 428.248 4.509 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)c1c(N)cccc12 587746990 OJJANXHLICDVEN-MYODQAERSA-N 437.312 4.541 0 1 IJAF COc1cc(OC)c([C@@]2(C)c3cccc(F)c3CCN2[C@@H]2CCSC2)cc1C(C)=O 962716837 WPISOPKESSWNPY-VOIUYBSRSA-N 429.557 4.673 0 1 IJAF Cc1nc2ccc(C(=O)O)cc2c(Cl)c1CC[C@@]1(C)NCCc2c1c(C(C)C)nn2C 962916024 WNZBZCPXWBHCEX-XMMPIXPASA-N 440.975 4.745 0 1 IJAF Cc1cc2c(cc1O)[C@@](CCc1cccc(Cl)c1)(c1ccc(F)cc1)N[C@H](C(=O)O)C2 963492072 PVOGYPDIJDZOKE-WIOPSUGQSA-N 439.914 4.968 0 1 IJAF CC(C)[C@H](N[C@@H]1CC=C(c2[nH]c3nccc4c3c2CN(C)c2ccc(F)cc2-4)CC1)C(=O)O 1772575090 GQIQALPJWJORRV-HXOBKFHXSA-N 448.542 4.954 0 1 IJAF COc1cc(COc2cc(/C=C/C(=O)NCCc3ccccc3)ccc2OC)cc(OC)c1 1857748737 JAWOBOFWXNYHJF-ZRDIBKRKSA-N 447.531 4.664 0 1 IJAF CC(C)[C@@H](O)CC[C@H](C)[C@@H]1CC(=O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356747895 FHNDIJNVQICWKQ-AKCFBJGLSA-N 434.661 4.589 0 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CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@]1(C)C[C@H]2[C@H](O)C[C@@H]3[C@@H]([C@H]2C1)C3(C)C 100776819 UYWXWYBEHLAUEW-WSJVDKEGSA-N 444.568 4.627 0 1 IJAF endogenous,in-man CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]23Cc4ccc(O)cc4[C@]2(CCN(CC2CC2)C3)C1 101503962 MLGNFOAOQAXJRD-NSEXBQNKSA-N 446.591 4.606 0 1 IJAF Cc1c([C@@H](c2cccs2)c2c(O)oc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C 104058348 MGZLBNJUFMYFNF-OAQYLSRUSA-N 444.512 4.538 0 1 IJAF CN(C)C12C[C@H](OC(=O)CN3CCCC3)C([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2 253661083 YKKIOWWYLWUABG-FWBDZRFYSA-N 432.608 4.676 0 1 IJAF Fc1ccc(Cc2c3[n+](cc4c5c(ccc24)OCO5)CCc2cc4c(cc2-3)OCO4)cc1 473115897 VHYLBAAURBMSLN-UHFFFAOYSA-N 428.439 4.538 0 1 IJAF CCOC(=O)c1cc(Br)c2nc(-c3cc4c(C=O)ccc(OC)c4o3)[nH]c2c1 586904174 RHNICNMEGGUDIR-UHFFFAOYSA-N 443.253 4.736 0 1 IJAF Cc1cc(Br)ccc1OCc1nc2cccc(I)c2[nH]1 586981671 SNWYTCPYJROOSO-UHFFFAOYSA-N 443.082 4.817 0 1 IJAF CCC[C@H](NC(=O)c1cc2ccccc2s1)c1nc2ccc(C(=O)OC)c(OC)c2[nH]1 587033431 HGUNHEVRWPTTIC-INIZCTEOSA-N 437.521 4.844 0 1 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VPEMQSYCIAGVIH-UHFFFAOYSA-N 431.477 4.666 0 1 IJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3cc(OC)c(F)cc3[nH]2)c1 587050285 XOIZSMZKLATSTL-FPLPWBNLSA-N 430.867 4.755 0 1 IJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)CC[C@H](CN1C(=O)c2ccccc2C1=O)C3 587104416 HBBYPAIYXXPFAP-INIZCTEOSA-N 444.490 4.847 0 1 IJAF COC(=O)c1ccc2[nH]c(-c3nn(C)c4nccc(-c5cccc(OC(F)F)c5)c34)nc2c1 587130137 FNQIWBNWRGUDEK-UHFFFAOYSA-N 449.417 4.567 0 1 IJAF Cc1cc2[nH]c([C@@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)nc2c(C)n1 587218163 HQATZRGDHATEQU-GOSISDBHSA-N 438.528 4.664 0 1 IJAF Ic1ccc2[nH]c(-c3ccc(CNCc4ccco4)cc3)nc2c1 587232231 PKAXPWHAOAGJCW-UHFFFAOYSA-N 429.261 4.717 0 1 IJAF Cc1cc(C)c2c(c1)[C@]1(C=C(C(=O)O)O2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587356650 KVJDCUYDGXJLMV-GJZUVCINSA-N 446.430 4.763 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1nc3c(cc1C)N(C(=O)C(C)(C)C)CCO3)CC2=O 587474847 KLDRIVKLXSVBJL-HXUWFJFHSA-N 438.524 4.526 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCOc1ccc(Br)cc12 587538867 CCENUNIIURDKHQ-SIKLNZKXSA-N 439.261 4.794 0 1 IJAF Cn1cc(C(=O)c2ccccc2)cc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576493 JETTXRSGVQKXQF-GJZUVCINSA-N 425.440 4.665 0 1 IJAF Cc1ccc(Cn2cc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)ccc2=O)cc1 587775119 QPRLKBBWZLBFJR-WNSKOXEYSA-N 441.344 4.730 0 1 IJAF CCOc1ccc([C@@]2(CCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587801186 JLMBEXVMDDUFRD-LRTDBIEQSA-N 436.321 4.630 0 1 IJAF CCCCS(=O)(=O)c1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587849750 NNPYGOJQQLJBKH-RBZFPXEDSA-N 440.378 4.786 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cc(-c2ccc(F)cc2)[nH]n1 587861056 LEXDMIKREFZEQY-UHFFFAOYSA-N 430.361 4.795 0 1 IJAF COc1ccc2c(c1)[C@@](c1ccc(C(=O)O)o1)(c1cccnc1Cl)N(C(C)C)CC2 962094784 XIIOKRGSPXTKEH-HSZRJFAPSA-N 426.900 4.593 0 1 IJAF Fc1nc(N2CCCC2)ccc1[C@@H]1c2ccccc2C[C@@H]2CN(c3ccccc3)CCN12 962643735 VUMHFJJLJZSXMC-GJZUVCINSA-N 428.555 4.657 0 1 IJAF Cc1ccc([C@]2(c3cncn3C)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cn1 963833925 ZCNZJAFDDRKJDR-MUUNZHRXSA-N 449.558 4.621 0 1 IJAF Cc1cc(OC(F)(F)F)ccc1NC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1 1772599109 MZWOQMOZWLVFBD-UHFFFAOYSA-N 430.434 4.951 0 1 IJAF CCC[C@@H](CO)NC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772624302 IZQXXXRWCROVLJ-PKHIPVCBSA-N 441.535 4.763 0 1 IJAF Cc1cc(-c2onc(C)c2C(=O)Nc2ccc3oc(-c4ccccc4)cc(=O)c3c2)no1 1857565690 PIWQUIOZQYWJQX-UHFFFAOYSA-N 427.416 4.972 0 1 IJAF CN(C)CCCn1cnc2c1ncn1c(NC(C)(C)C)c(-c3ccc(Cl)cc3)nc21 1857567775 PWAQDHFOWWJRNW-UHFFFAOYSA-N 425.968 4.562 0 1 IJAF COc1ccc(F)cc1[C@@H]1C[C@H]1CNCCCSc1nnc(-c2ccccc2)n1C 1857576104 PLZGEHCHVFNRGK-PKOBYXMFSA-N 426.561 4.505 0 1 IJAF COc1ccc(-c2cn(CCC(=O)NCc3ccc(C)cc3)c(-c3ccncc3)n2)cc1 15934839 LMXFEOAOHLFRFL-UHFFFAOYSA-N 426.520 4.636 0 3 IJAF COc1ccc(CN2CC[C@]2(C)C(=O)NCCc2c[nH]c3ccccc23)c2ccccc12 61898043 XCFLDOOMAKUPIK-HHHXNRCGSA-N 427.548 4.653 0 3 IJAF CCc1nc2ccc(C(=O)NCC3CCCCC3)cn2c1N(C)Cc1ccc(OC)cc1 61905644 ZGKOKAGXAAXNIZ-UHFFFAOYSA-N 434.584 4.852 0 3 IJAF COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCC4)C(=O)N32)cc1 590952 PUNODUJDNCINSB-ISKFKSNPSA-N 429.520 4.788 0 1 IJAF CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nc(=O)[nH]o2)cc1 1534351 QACLZGHSHKEMJK-UHFFFAOYSA-N 444.535 4.941 0 1 IJAF CCCc1ccc(S(=O)(=O)N2CCC(c3nnc(-c4cccc(C)c4)o3)CC2)cc1 6737493 DRJOQDYMTOSHST-UHFFFAOYSA-N 425.554 4.566 0 1 IJAF CN1CN(c2ccccc2)C2(CCN([C@@H]3CCc4c(Cl)ccc(Cl)c4C3)CC2)C1=O 13806853 KQCKYRUSOWOAAT-GOSISDBHSA-N 444.406 4.621 0 1 IJAF CCC(C)(CC)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 27895273 OKOKBYYKKPVXFH-LVTPRJGHSA-N 432.601 4.976 0 1 IJAF Cc1cccc(-c2sc(NCc3ccc(C(N)=O)cc3)nc2-c2ccc3c(c2)OCO3)n1 29127143 KJOGXAZAJTWOTC-UHFFFAOYSA-N 444.516 4.620 0 1 IJAF CC(C)C(=O)SCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC1CCCCC1 36472579 LCCRMSYMDDMCIR-SFHVURJKSA-N 428.639 4.805 0 1 IJAF O=C1N[C@]2(C[C@H]2c2ccc3cccc(OCc4ccccc4)c3n2)C(=O)N1C1CCCCC1 73224248 PDROFLHUFIBNSP-IDISGSTGSA-N 441.531 4.924 0 1 IJAF COc1cc2nc(NCc3ccc(F)cc3)nc(NCCCOC(C)C)c2cc1OC 82137192 OBCSWOLFVJLGPS-UHFFFAOYSA-N 428.508 4.625 0 1 IJAF C[C@@H](CNc1ncnc2c1nc(-c1ccoc1)n2CC[C@@H]1CCCN1C)c1ccccc1 82188187 ZCIRDWBGGFINGU-RXVVDRJESA-N 430.556 4.786 0 1 IJAF O=C(O)C[C@@H](CC(=O)c1ccc(I)cc1)c1ccc(Cl)cc1 95573854 AZEMYFSICCQORX-CYBMUJFWSA-N 428.653 4.776 0 1 IJAF O=C1CC2(CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)Oc2c(F)cccc21 96286118 CVVCHRQNLMNBBQ-UHFFFAOYSA-N 438.377 4.756 0 1 IJAF CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc(Br)c2)C2=C(O)CCCC2=N1 104075935 MADVUKYVLOFMRJ-OXJNMPFZSA-N 446.341 4.980 0 1 IJAF C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 261184783 XBSQTYHEGZTYJE-LHUAVXQBSA-N 433.633 4.623 0 1 IJAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3ccc(SC(F)(F)F)cc3[nH]2)cc1 586940748 FBYJEFKFCQSMIN-HJWRWDBZSA-N 427.473 4.574 0 1 IJAF O=S(=O)(c1cc(-c2nc3cc(Cl)ncc3[nH]2)ccc1Cl)N1CCc2ccccc21 586955247 MKNYJAANVHZVJA-UHFFFAOYSA-N 445.331 4.683 0 1 IJAF CS(=O)(=O)c1ccc(C(=O)CCc2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1 587209634 RCZNKGKTEDPGSS-UHFFFAOYSA-N 441.508 4.665 0 1 IJAF COc1cccc2nc([C@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c12 587218416 JCQPGQJXIWZFLQ-SFHVURJKSA-N 439.512 4.661 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3c2ccc(Cl)c3F)[C@H]1c1ccc(F)cc1 587331468 HFVNMLPRBMWYBB-HTAPYJJXSA-N 427.790 4.530 0 1 IJAF O=C1c2ccc(O)cc2O[C@](Cc2ccncn2)(c2ccc(F)cc2)[C@H]1c1ccc(F)cc1 587335663 OKYDWIKLFGREKI-AZGAKELHSA-N 444.437 4.958 0 1 IJAF CCCc1c(O)ccc2c1O[C@@](c1ccc(O)cc1)(c1ccc(OC)cc1OC)CC2=O 587477648 HVYDQCHWJHCYOH-SANMLTNESA-N 434.488 4.977 0 1 IJAF COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OC(=O)c1ccncc1 587514822 KHYKYYMRFYNYHE-QHCPKHFHSA-N 429.472 4.895 0 1 IJAF Cc1c(Br)cncc1CC[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540046 HAHWGRQGNVDPJD-ICSRJNTNSA-N 440.293 4.821 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(=O)c(OCc2ccccc2)co1 587617039 OGGKXFFPWGASBH-OZXSUGGESA-N 442.423 4.627 0 1 IJAF O=C1c2ccsc2[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccsc21 587620315 XYYXWUPKPSKFTN-GAJHUEQPSA-N 432.478 4.965 0 1 IJAF O=C(CSc1nc2ccccc2o1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587660336 AWXPKZGIADNTFK-UHFFFAOYSA-N 431.448 4.776 0 1 IJAF Cc1nn(C[C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)c1Br 587678631 KUQRJHBMQPNTAL-XYZCENFISA-N 445.174 4.614 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(-n3cncn3)cc2Cl)N1 587692364 GXRNFSWVMLQHGB-WYRIXSBYSA-N 435.728 4.620 0 1 IJAF Cc1ccc([C@]2(CC(=O)C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)o1 587701297 CFLIFDCFYBAUSQ-XYZCENFISA-N 434.227 4.789 0 1 IJAF C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587758691 DEMFSBUNDZMQBP-UKDCMPHDSA-N 441.385 4.983 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CN(C(=O)OC(C)(C)C)CCC23CC3)N1 587768325 UPSSLNXQVFRQOY-ZSEKCTLFSA-N 439.369 4.739 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@H]1CC[C@@H]2CN(Cc2ccccc2)C1 587771907 GQHVSWPUQLFDQT-ZMHGRXQUSA-N 429.377 4.860 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cnc3ccccc3c2C(=O)O)N1 587777289 GOEJZRMZWBQORM-WSVYEEACSA-N 429.289 4.632 0 1 IJAF CC(C)C[C@@]1(C2C(=O)CC(C)(C)CC2=O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587823973 SRMGVFXDDSZNCN-WHEQGISXSA-N 438.381 4.938 0 1 IJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)Cn1nc(C(F)(F)F)c(Cl)c1C 587870690 GPLFPSYHVWHEMN-UHFFFAOYSA-N 430.789 4.605 0 1 IJAF COc1ccc(-c2ccc(-c3nc4cc(Br)cnc4[nH]3)c(O)c2)cc1OC 587925494 ACIRBPKSSVIJMY-UHFFFAOYSA-N 426.270 4.777 0 1 IJAF COc1ccc(C2=Nn3c(nnc3[C@H](C)c3ccc4cc(OC)ccc4c3)SC2)cc1 653705306 JPRUQVAIDBDRTR-OAHLLOKOSA-N 430.533 4.958 0 1 IJAF O=C(C[C@]1(c2ccccc2)c2cccc(F)c2CCN1[C@@H]1CCSC1)Nc1cccnc1 962717951 RDWANKLHMCTFQR-RLWLMLJZSA-N 447.579 4.857 0 1 IJAF COc1ccc(-c2nc3cnc(Nc4ccccc4)nc3n(Cc3cccs3)c2=O)cc1 4238907 QJYYAGSJAMRSBB-UHFFFAOYSA-N 441.516 4.716 0 1 IJAF O=C(Nc1ccc(Cl)c(COc2cccnc2)c1)c1cc(F)cc(N2CCOCC2)c1 12365511 WDYHPKURZUGMIN-UHFFFAOYSA-N 441.890 4.542 0 1 IJAF CCCCOC1=C(C(=O)O)[C@@H](c2ccc3c(c2)OCO3)Oc2ccc(OCCC)cc21 13473365 ZLCHITSMZOPRHP-JOCHJYFZSA-N 426.465 4.950 0 1 IJAF Cc1cc(C)cc(CN(C)C(=O)c2c(-c3ccc(F)cc3)c3cccnc3c(=O)n2C)c1 13742639 CUNYOKSBVRXIJJ-UHFFFAOYSA-N 429.495 4.629 0 1 IJAF CCCCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccccc2C)C1=O 15955354 JQJGNHQLNMHENL-ZEQKJWHPSA-N 429.564 4.742 0 1 IJAF biogenic C[C@@]12C(=O)N(C3CCCC3)CC(=O)N1C[C@@H](c1ccc(Cl)cc1)c1c2[nH]c2ccccc12 15957070 HFZZLODLOFFUOT-RXFWQSSRSA-N 447.966 4.795 0 1 IJAF biogenic CC(C)C[C@@H](N)c1cccnc1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1 28826794 DPOBFORUNAFOOI-OAQYLSRUSA-N 449.426 4.716 0 1 IJAF COc1ccc(NC(=O)c2ccc(Cl)cc2NS(=O)(=O)c2cccc(F)c2)cc1 28870701 LMLUKHGMUHWGQU-UHFFFAOYSA-N 434.876 4.541 0 1 IJAF COc1ccc([C@@H]2CNC(=O)C23CCN([C@H]2CCCC[C@@H]2c2ccc(F)cc2)CC3)cc1 38147545 YWOLKYQOHPVFSL-DSITVLBTSA-N 436.571 4.856 0 1 IJAF COC[C@H]1CCCN1CCCOc1ccc(-c2nn(C(C)C)c(=O)c3ccsc23)cc1 72127595 VHOMOVHJTOKEFG-LJQANCHMSA-N 441.597 4.586 0 1 IJAF CC(C)N1[C@H]2CC[C@@H]1c1c(n(C)c3ccc(S(=O)(=O)c4ccc5[nH]ccc5c4)cc13)C2 96175294 HXIHBVYUUJNPJQ-GAJHUEQPSA-N 433.577 4.962 0 1 IJAF C[C@]1(O)C[C@@H](c2nc(-c3ccc(C(=O)c4ccccc4)c4ccccc34)c3c(N)nccn32)C1 100618802 SJIQFEKPEIACMP-CHOKWEPUSA-N 448.526 4.991 0 1 IJAF Cc1ccc(-n2c(SCC(=O)Nc3nccs3)nc3c4ccccc4nc-3c2O)cc1 100705510 LGTZRFMIYPNFJO-UHFFFAOYSA-N 447.545 4.727 0 1 IJAF CN(C(=O)c1c(O)c2cccc(C(F)(F)F)c2n(C)c1=O)c1ccc(Cl)cc1Cl 100817919 LFBAUYLXVISXPE-UHFFFAOYSA-N 445.224 4.846 0 1 IJAF C[C@H]1[C@H]2[C@@H](O[C@]13CC[C@@H](C)CO3)[C@@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 137444821 DTLPXUYYRJZGLM-VCUHZSQTSA-N 432.645 4.765 0 1 IJAF COc1c(F)ccc(F)c1[C@@H]1C[C@@H](Cl)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 166325638 STUWHRFVRUSMGP-DOMZBBRYSA-N 435.776 4.953 0 1 IJAF O=C(O[C@@H](Cn1ccnc1)c1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1 169352600 STEKVBCDKBFAFO-NRFANRHFSA-N 445.350 4.890 0 1 IJAF Cc1cccc(CNc2nc(C)cc(N[C@H](CC(C)C)C(=O)NCc3cccc(F)c3)n2)c1 206779282 CDNLCKKZIZPJDF-HSZRJFAPSA-N 449.574 4.988 0 1 IJAF C[C@H]1Cc2c(nnn2-c2ccsc2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl 222063816 GRXSJFATZNFEHW-JTQLQIEISA-N 426.851 4.588 0 1 IJAF Cc1ccc(-c2nnc(SCc3nc4cc(Br)cc(F)c4[nH]3)n2C)cc1 586965946 WZSBDZBUGJIDLJ-UHFFFAOYSA-N 432.322 4.861 0 1 IJAF O=C(Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2)NCc1ccccc1Cl 586985312 FLFJRKNJJCEKKD-UHFFFAOYSA-N 428.875 4.664 0 1 IJAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2c(C(F)(F)F)cc(F)cc2[nH]1 586999926 KSGPKVMKNCGBDD-UHFFFAOYSA-N 443.150 4.962 0 1 IJAF Clc1ncc(Br)c2nc(-c3ccc4[nH]nc(Br)c4c3)[nH]c12 587007794 RVAVUBRWYJTSCG-UHFFFAOYSA-N 427.487 4.680 0 1 IJAF Fc1cc(Br)cc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c12 587019392 ZXPFARRFCPGCPZ-UHFFFAOYSA-N 446.301 4.950 0 1 IJAF CC(C)(C)C(=O)N1CSC[C@H]1c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 587043387 QECSLYKBBOSZGZ-JTQLQIEISA-N 436.297 4.964 0 1 IJAF O=c1ccc(-c2nc3cc4c(cc3[nH]2)OCCCO4)cn1Cc1ccc(Cl)cc1Cl 587058892 SAMAFWKFZBXXMC-UHFFFAOYSA-N 442.302 4.908 0 1 IJAF COC(=O)c1cc2nc(/C=C/c3c(C)nn(Cc4ccc(Cl)cc4)c3Cl)[nH]c2cn1 587086378 HUYAETJJCOXYBJ-BQYQJAHWSA-N 442.306 4.775 0 1 IJAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587224264 HRHRECYBXVMFRH-JTQLQIEISA-N 431.336 4.684 0 1 IJAF CC(C)(C)OC(=O)NCc1ccc(-c2nc3cncc(Br)c3[nH]2)c(C2CC2)n1 587229550 HTXDEGXGQDAGTG-UHFFFAOYSA-N 444.333 4.685 0 1 IJAF Cc1ccc(C(=O)c2c(CO)oc3cc(Br)cnc23)c(C)c1Br 587274404 VFBLGMARKKUKFU-UHFFFAOYSA-N 439.103 4.693 0 1 IJAF CC1=C[C@]2(CC(=O)N1Cc1ccccc1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587340477 HVIXAQFJIJOBNG-XNMGPUDCSA-N 443.474 4.965 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@H](C)Oc1ccc3c4c(c(=O)oc3c1)CCCC4)O2 587407015 GVXAITXRWZGSPY-HAWMADMCSA-N 433.504 4.754 0 1 IJAF COc1cc2c3c(c1)O[C@]1(CCCCC14CCN(C(=O)OC(C)(C)C)CC4)[C@@H](C2)C3=O 587445000 SYQOZBPWXUXFPL-AVRWGWEMSA-N 427.541 4.773 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(F)cc(I)c1)CC2=O 587470701 GSFSPZQUEKVQNV-QGZVFWFLSA-N 426.225 4.795 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(NC(=O)C(F)(F)F)c1 587549049 PMBBTANRWQWMLU-FXAWDEMLSA-N 429.350 4.596 0 1 IJAF O=C(O)CC[C@@]1(c2ccc(Cl)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587554836 FMHOIMSXEOOHMG-REWPJTCUSA-N 442.826 4.907 0 1 IJAF O=C(c1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1)C1CCOCC1 587613557 YMPMJRZPJFSVEH-GJZUVCINSA-N 430.456 4.704 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Br)ccc3c2OCO3)N1 587679124 MCSDJPXUCZVZOC-BCTVWOGZSA-N 443.110 4.703 0 1 IJAF COc1cccc(-c2ncc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cn2)c1 587770636 AYSUZJTXGXVWGL-ODXCJYRJSA-N 428.305 4.677 0 1 IJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cc(-c2ccc(C)cc2)[nH]n1 587863562 NLPRRJDCBSNKIX-UHFFFAOYSA-N 426.398 4.965 0 1 IJAF COc1ccc(-c2ccnc(-n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)n2)cc1F 587868902 VSIKQROUOVUMDF-UHFFFAOYSA-N 445.376 4.566 0 1 IJAF CCc1cc(CC)nc(S[C@H](C)C(=O)Nc2ncc(Cc3ccc(OC)cc3)s2)n1 653700495 LUDQETRZZQQDPF-CQSZACIVSA-N 442.610 4.777 0 1 IJAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2cccc(-c3ccc(F)cc3)n2)N1 962714534 PCMGERLBOCFNIT-VQTJNVASSA-N 434.364 4.734 0 1 IJAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2ccccc2OCCc2ccccc2)N1 962978038 QMWVTEDVDQUOKD-XXBNENTESA-N 443.877 4.928 0 1 IJAF O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 1772624427 ROMOSVFEUUZEHB-UHFFFAOYSA-N 425.319 4.985 0 1 IJAF COc1cc(/C=C/C(=O)N2CCC/C(=C\c3cccc(Cl)c3)C2=O)cc(OC)c1OC 1857766817 LZIVINJZMRMDPF-DBJUCQNNSA-N 441.911 4.612 0 1 IJAF CNC(=O)c1cc(-c2nccc3c(Nc4cccc(C(F)(F)F)c4)c(N)oc23)ccn1 1857773554 IEVDMHNAVGMPHA-UHFFFAOYSA-N 427.386 4.594 0 1 IJAF CC1=C[C@H](CNC(=O)C2CCCCC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 2356816121 CXUWHPGOYAXSDC-PWRODBHTSA-N 439.604 4.564 0 1 IJAF CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CC[C@]2(CCCO2)C[C@@H]1N1CCCC1 3875230 NYKCGQQJNVPOLU-JAXLGGSGSA-N 425.400 4.560 0 1 IJAF in-man COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc3ccccc3c2)CC1 13526363 WZTXLKNXNIFASN-FYWRMAATSA-N 443.591 4.580 0 1 IJAF CCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1ccnn1C1CCCCC1 13583843 PIPOPSUIBZIJSL-IBGZPJMESA-N 446.592 4.761 0 1 IJAF O=C(NCC/C=C/c1ccccc1)c1ccccc1CN1CCc2ccc(O)cc2CC1 13589149 YUYNUVNOOFKHBQ-UXBLZVDNSA-N 426.560 4.826 0 1 IJAF O=C(O)CCC/C=C1/C[C@@H]2[C@@H](/C=C/[C@@H](O)[C@@H]3Cc4ccc(Cl)cc4C3)[C@H](O)C[C@H]2C1 26151420 QITJIXDMDDJSSE-LZTVBHMTSA-N 430.972 4.560 0 1 IJAF O=C(NCCCCN1CCN(c2ccc(Cl)cc2)CC1)C12CC3CC(CC(C3)C1)C2 28236858 SIXUZLJWMWYQSF-UHFFFAOYSA-N 430.036 4.575 0 1 IJAF COc1ccc2nc(NCCCCCN3CCN(c4ccccc4OC)CC3)ccc2c1 29135509 UNSUPNNISFRVRF-UHFFFAOYSA-N 434.584 4.656 0 1 IJAF Oc1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1 40565012 YSVCQFYCUWODIY-RBBKRZOGSA-N 430.957 4.779 0 1 IJAF CCO[C@H](Cc1ccc(OCCCN2CC=C(c3ccc(Cl)cc3)CC2)cc1)C(=O)O 45498802 HLXCLAAZYBEHKD-XMMPIXPASA-N 443.971 4.930 0 1 IJAF CC[C@H](NC(=O)c1c([S@@](C)=O)c(-c2ccccn2)nc2ccccc12)c1ccccc1 66098748 ZEHYDXFZAZLFHK-RQZFFVEVSA-N 429.545 4.915 0 1 IJAF COc1ccc(Oc2nc(NC[C@H]3CC[C@H]4C[C@@H]3C4(C)C)nc(N3CC=CCC3)n2)cc1 82066767 SYPIBTNCPOKLAM-LQWHRVPQSA-N 435.572 4.923 0 1 IJAF COc1cc2nc(N(C)Cc3ccccc3)nc(NCCc3ccccc3)c2cc1OC 82128319 VDHCSOHVOIAVIG-UHFFFAOYSA-N 428.536 4.938 0 1 IJAF CCCC[C@@H]1OC(=O)c2cc(NC(=O)c3ccc(OCCCCO[N+](=O)[O-])cc3)ccc21 95604179 KHYOIWLYVUHOQP-NRFANRHFSA-N 442.468 4.708 0 1 IJAF CCOc1cc([C@@H]2N[C@@H](c3ccc(O)c(OCC)c3)[C@H]3CC(C)C[C@H]2C3=O)ccc1O 102998214 JSAOKNDKASPRJT-LFVIRAHLSA-N 425.525 4.512 0 1 IJAF COc1ccc([C@@]2(c3cccc(-c4ccccn4)c3)NC(=N)N(C3CCCCC3)C2=O)cc1 103243678 SFYMSDYHQSEJOG-MHZLTWQESA-N 440.547 4.700 0 1 IJAF C[C@H]1CC=C(C(=O)Nc2cccc([C@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)C=C1F 166932973 OXHFPLUADZAODN-GJZGRUSLSA-N 445.498 4.660 0 1 IJAF C[C@@H]1CCC[C@@H](C)N1CCCCCN1C(=O)[C@H](c2ccc(C(=N)N)cc2)Oc2ccccc21 169317679 YPXOVUQIYGTCJX-FHAGJXEFSA-N 448.611 4.871 0 1 IJAF Cc1nn(Cc2ccc(C(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c(C)c1CC(=O)O 169704017 YYGVGLSACMMVCO-UHFFFAOYSA-N 432.307 4.734 0 1 IJAF CN1C(=O)CC[C@H]1c1cc2[nH]c(-c3ccccn3)cc2cc1Oc1ccc(CC(=O)O)cc1 209690823 KPCXHHRZCBNNKY-QHCPKHFHSA-N 441.487 4.943 0 1 IJAF COc1ccc(-c2nc(CN3CCC[C@H](C(=O)N[C@@H]4CCC[C@@H](C)[C@H]4C)C3)c(C)o2)cc1 251015274 FWEKETLUYBQMIS-ZZHWYGMGSA-N 439.600 4.812 0 1 IJAF CCCS(=O)(=O)N(C)CCCc1ccc2c(c1)[C@@H](Cc1ccccc1Cl)[C@@H](N)CC2 473200854 GCBMTKJZLOMCQF-VWNXMTODSA-N 449.060 4.544 0 1 IJAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 586951059 HJOSYOOMMYRWMW-UHFFFAOYSA-N 441.563 4.643 0 1 IJAF COc1cc(Br)c([C@H](N)c2nc3cc(Cl)cc(Cl)c3[nH]2)cc1OC 586976561 WCBFJYKCYQLWIB-AWEZNQCLSA-N 431.117 4.698 0 1 IJAF Clc1cnc(Cl)c2[nH]c(/C=C\c3cc(Br)c4c(c3)OCCO4)nc12 587000085 FLKRHUSBDGHXQM-UPHRSURJSA-N 427.085 4.969 0 1 IJAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4sc(C5CC5)nc4C)[nH]c3c2)cc1 587011040 AHFOGBFCQVIFGC-UHFFFAOYSA-N 440.550 4.682 0 1 IJAF CCCN1C(=O)[C@](O)(Cc2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)c2ccccc21 587097302 NAPWCGZKTJYPHY-LJAQVGFWSA-N 448.522 4.942 0 1 IJAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)cc1 587225311 PNAMFDGXQYVREA-UHFFFAOYSA-N 440.809 4.734 0 1 IJAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3cccc(C(F)(F)F)c32)[C@@H]1c1ccc(F)cc1 587332430 SGSBSXABCWEPEA-XMSQKQJNSA-N 443.352 4.757 0 1 IJAF O=C1c2ccc(O)cc2O[C@@](c2ccc(F)cc2)(c2ncccn2)[C@@H]1c1ccc(F)cc1 587340787 ZEEBMUCBRDWPLC-RCZVLFRGSA-N 430.410 4.763 0 1 IJAF COC(=O)c1ccc(COc2ccccc2[C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587441573 FTWQOVUXJDCDIO-CJFMBICVSA-N 430.456 4.550 0 1 IJAF CCCc1c(O)ccc2c1O[C@](c1ccccc1)(c1ccc(OCC(=O)O)cc1)CC2=O 587478315 FTBJDPUEFAPTTR-AREMUKBSSA-N 432.472 4.717 0 1 IJAF CCOc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1O[C@@H](C)C(=O)N(C)C 587503027 HABSLPXWSRSUMU-QMHKHESXSA-N 437.536 4.526 0 1 IJAF CCOC(=O)C[C@@]1(c2ccccc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587544258 MUMBMQPMTHGDSZ-URXFXBBRSA-N 438.863 4.856 0 1 IJAF CCOC(=O)C[C@@]1(c2cccc(Cl)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587550797 YRTUUUFUEJGINK-QPPBQGQZSA-N 438.863 4.856 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(Cl)ncnc1N1CCCCC1 587554888 YDDBQSNWWKINCH-UWJYYQICSA-N 437.883 4.529 0 1 IJAF C[C@@]1(c2ncc(Br)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569128 OZAXSKRXQYDRLD-OXQOHEQNSA-N 430.229 4.566 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCNc3ccc(Br)cc32)N1 587682867 MAAMOMLWQOAEFA-MGNBDDOMSA-N 440.154 4.944 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCNc3cccc(Br)c32)N1 587686035 VJDRUSLNBXYNLT-MLCYQJTMSA-N 440.154 4.944 0 1 IJAF CCOC(=O)[C@]1(c2cccc(Cl)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587699327 KEPJUDFHNSBNIS-NSPYISDASA-N 426.713 4.583 0 1 IJAF CCOC(=O)C[C@]1(c2ccccc2Cl)N[C@H](C)Cc2ccc(F)c(Br)c21 587700125 UUCGYCLOWFUFMJ-MPBGBICISA-N 440.740 4.973 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(F)cnc2NC(=O)C(C)(C)C)N1 587729310 GXPZJAVILUBQRS-BMLIUANNSA-N 438.316 4.731 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC3(CN(C(=O)OC(C)(C)C)C3)C2)N1 587772992 IPOWIRGGQBEBHA-ASSNKEHSSA-N 439.369 4.739 0 1 IJAF CC[C@]1(CC(=O)Oc2cccc(OC)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587811886 XSEUSPGUUNPBBC-LRTDBIEQSA-N 436.321 4.732 0 1 IJAF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(OC)cc1SC 587845618 NZLQAYMCVDIRCF-GIGQVBGESA-N 426.351 4.951 0 1 IJAF CCCCS(=O)(=O)c1cccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587850069 OUNMIWWEVYIFCG-ZUOKHONESA-N 440.378 4.786 0 1 IJAF COc1nc(N2CCCCC2)sc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587856635 YDTNCPDYSDAIHH-ZBEGNZNMSA-N 440.382 4.667 0 1 IJAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@]3(CCc4c3[nH]c3ccc(Cl)cc43)N12 962662726 JCFXLATZUYYDCG-LOSJGSFVSA-N 431.923 4.658 0 1 IJAF CCC[C@@]1(CCC(C)=O)c2c(F)ccc3c2C[C@@](C(=O)OCC)(C3)N1C(=O)OC(C)(C)C 962713183 UGWLGUSTLGXFSS-JWQCQUIFSA-N 447.547 4.842 0 1 IJAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2c1c[nH]c2cccc(O)c12 963904086 OLRYLKYHYIYCHI-MWTRTKDXSA-N 436.508 4.908 0 1 IJAF COc1cc(-c2nc(Sc3cc(Cl)nc(Sc4ccccc4)n3)n[nH]2)ccc1O 1857544351 SPESOVVYTIYNGQ-UHFFFAOYSA-N 443.941 4.932 0 1 IJAF NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3)cc2-c2ccc3cc(F)ccc3n2)cc1 1857748800 ZFTQQJIELBVIMV-UHFFFAOYSA-N 444.491 4.541 0 1 IJAF Cc1cccc(C)c1NC(=O)[C@]1(C)CSCC(=O)N1Cc1cccc(C(F)(F)F)c1 95605770 KRYAGFLZNOSFBC-NRFANRHFSA-N 436.499 4.795 0 3 IJAF O=C(NCCc1ccccc1F)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccsc1 772683 OQKDXEOQANANSN-TZIWHRDSSA-N 428.916 4.991 0 1 IJAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H]2OC[C@@]2(CCCCCc2ccccc2)C[C@@H]3[C@@H]1C5 25998305 IBJLEVYKQDSTSE-OIIPXEDWSA-N 445.603 4.859 0 1 IJAF C[C@@](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(c1ccccc1)n1nnc2ccccc21 29048134 KDMISQLRTSCPQK-OAQYLSRUSA-N 443.390 4.665 0 1 IJAF Cc1cccc(Sc2ccc(Sc3ncn[nH]3)nc2C(=O)Nc2nccs2)c1 43060308 MFKQBDAVNUYGAW-UHFFFAOYSA-N 426.552 4.519 0 1 IJAF C[C@H](C(=O)N[C@H]1CCN(c2ccnc(Nc3ccc(F)cc3)n2)C1)c1ccc(Cl)cc1 45226802 UTVWMEXPPUFQCD-YWZLYKJASA-N 439.922 4.511 0 1 IJAF O=C1CCCN1CCCn1c(C2CCCCC2)nc2c(NCc3cccs3)ncnc21 82190379 UHQKZLJFGNWQIU-UHFFFAOYSA-N 438.601 4.560 0 1 IJAF O=C1CN(c2cc(-c3ccco3)nc3cc(-c4ccccc4)nn23)CCN1c1ccccc1 95568418 PEHNMIKDEIGHQH-UHFFFAOYSA-N 435.487 4.510 0 1 IJAF O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)c1cc(-c2ccc(OC(F)(F)F)cc2)cs1 101387078 NUQXNRQZJKOMGW-XBXGTLAGSA-N 427.444 4.935 0 1 IJAF CCC12C[C@H]3C[C@H](C1)CC(C(=O)N1CCC(F)(CNCc4ccc(C)cn4)CC1)(C3)C2 102405223 ZENQBPNIDOLSEI-AGYDLCDTSA-N 427.608 4.807 0 1 IJAF O=C(Nc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2)cc1)N1Cc2ccccc2C1 167120291 XSSYSCISAPCOGC-UHFFFAOYSA-N 436.515 4.914 0 1 IJAF COc1ccc(CN2CCN([C@@H](c3ccccc3OC)[C@H](O)c3ccc(C)cc3)CC2)cc1 169332522 WHBHXJUJBJQVKA-WUFINQPMSA-N 446.591 4.605 0 1 IJAF NS(=O)(=O)c1ccc(N2N=C(c3cccc(F)c3)C[C@@H]2c2ccc3ccccc3c2)cc1 473113400 GXTKOOYKFOIAAT-RUZDIDTESA-N 445.519 4.982 0 1 IJAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc(Cl)cc(Cl)c2[nH]1 586937977 SWNFCIFQPSIBIB-AWEZNQCLSA-N 430.382 4.642 0 1 IJAF CC(C)Oc1cc2nc([C@@H](N)Cc3c[nH]c4ccc(F)cc34)[nH]c2cc1Br 587175452 UOKLWRYDGWHQEL-HNNXBMFYSA-N 431.309 4.976 0 1 IJAF Cc1ccc(Oc2ncccc2C(=O)c2c(CO)oc3cc(Br)cnc23)cc1 587276337 MQUJXANUTUANSM-UHFFFAOYSA-N 439.265 4.809 0 1 IJAF C[C@]1(c2cccc(Br)n2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587324600 RQFVZQZHJQGRKT-PZJWPPBQSA-N 428.257 4.963 0 1 IJAF CN(C)c1ccc(NC(=O)C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587341120 WNFOSZFBGNXHAG-AZGAKELHSA-N 448.494 4.744 0 1 IJAF CCCNc1nc(C)c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)s1 587371786 DDPHXQOMRHYAJD-XXBNENTESA-N 426.513 5.392 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1ccc(Oc4nc(Cl)ncc4F)c(OC)c1)[C@@H](C2)C3=O 587428214 XZUMVLGMDLEMEC-RNODOKPDSA-N 442.830 4.567 0 1 IJAF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1Cc1cccnc1 587578069 PZNYCKLMPLDWFV-ZEQKJWHPSA-N 426.472 4.957 0 1 IJAF COC(=O)c1cc2c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)ccc(OC)c2o1 587617926 RISYLDPPVICHLE-HYBUGGRVSA-N 446.411 4.637 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(F)(F)F)(c2ccc(O)cc2)N1 587700303 AHBAPFNAFDGDEG-YPMLDQLKSA-N 446.238 4.593 0 1 IJAF Cc1c([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)nnn1-c1cccc(Cl)c1 587700829 MOKCTFIBKQIYBE-BIBXISHDSA-N 449.755 4.928 0 1 IJAF CCCn1nc(C)cc1[C@]1(C(F)(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587709900 OOCIKAVOFIZUDU-BTDLBPIBSA-N 434.275 4.843 0 1 IJAF CC(=O)Nc1cccc(C(=O)C[C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587740821 FPEVMMUSAXGKMI-XUSGNXJCSA-N 433.321 4.569 0 1 IJAF COC(C)(Cc1ccccc1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21)OC 587792118 LDQOJJHVVHTSES-PEBXRYMYSA-N 436.365 4.937 0 1 IJAF CCOC(=O)CC[C@@]1(c2cccs2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587846033 GHAALGDIZKVCLF-HXPMCKFVSA-N 426.351 4.771 0 1 IJAF COc1ccc([C@@]2(C)NC3(CC3)Cc3ccc(Br)cc32)c2cc(C(=O)O)oc12 961617763 VYOLHISMNCZDBR-OAQYLSRUSA-N 442.309 4.844 0 1 IJAF Cc1ccc([C@@]2(C(F)(F)F)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963153609 WPJMEEBMGRVJPJ-KUHUBIRLSA-N 442.459 4.504 0 1 IJAF COC[C@H](C)NC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772582610 XQJUXOFZCCLJRO-HVJHFUJKSA-N 427.508 4.637 0 1 IJAF CC(C)c1c2c(c(OC3CCCC3)c3c(=O)cc(CO)oc13)[C@@H]1CCC[C@](C)(O)[C@H]1O2 2356318146 VUFLHAGYXKNOEC-BBBIZMJLSA-N 428.525 4.510 0 1 IJAF CCOc1ccc(-c2onc(-c3ccc(OC)cc3)c2C(=O)N[C@H](CO)[C@H](C)CC)cc1 774065 BEFOJOZYSKBFKE-IIBYNOLFSA-N 438.524 4.553 0 1 IJAF CCCCc1nc(SC)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 2014210 JKYLHEYRLMNBEG-UHFFFAOYSA-N 448.552 4.541 0 1 IJAF O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n(CC(=O)N3CCOCC3)c2c1 13609946 ZKEZEXYKYHYIMQ-UHFFFAOYSA-N 446.547 4.913 0 1 IJAF in-vivo CN1CCN(C(=O)c2cn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)n2)CC1 13642432 IFXXUWQBQUWTPR-UHFFFAOYSA-N 449.769 4.887 0 1 IJAF COc1c([C@@H](CC(C)C)OC(C)=O)ccc(Oc2c(O)cc(C)cc2C=O)c1C(=O)O 14721425 IGGGJHYOBPGVLF-LJQANCHMSA-N 430.453 4.663 0 1 IJAF biogenic CCc1ccc(-c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)cc1 26578912 MDEAKQNDFNTWOV-UHFFFAOYSA-N 427.345 4.837 0 1 IJAF CCC(=O)[C@@H]1[C@@H](c2ccc3ccc(I)cc3c2)C[C@@H]2CC[C@H]1N2C 29326732 XESVDTJFBSOHPO-QEUVDIPISA-N 433.333 4.990 0 1 IJAF Cn1cc([C@H](C(=O)Nc2ccc3ccccc3c2)P(=O)(O)O)c2cc(Cl)ccc21 40584895 NADOKDDYJDHJLL-HXUWFJFHSA-N 428.812 4.842 0 1 IJAF CN1CCC[C@H]1CCNCc1ccc(-c2ccc(CNCCc3ccccc3)cn2)cc1 45229968 KCRKOTOSRREGTR-MHZLTWQESA-N 428.624 4.655 0 1 IJAF NC(CO)(CO)CCc1ccc(-c2ccc(Sc3ccc(Cl)cc3)cc2F)cc1 49070784 ROTMQVKHHRIZRI-UHFFFAOYSA-N 431.960 4.912 0 1 IJAF COc1cc(OC(F)F)ccc1-n1c(C)nc2c(NC(C3CC3)C3CC3)nc(C)nc21 68196722 XCBGBGCTCSPORT-UHFFFAOYSA-N 429.471 4.643 0 1 IJAF CC(C)n1c(Nc2ccccc2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21 72318553 BJQHKZQCLPRNHN-UHFFFAOYSA-N 442.571 4.646 0 1 IJAF CCCCOCCOC(=O)c1ccc(CNC(=O)c2coc(-c3ccc(C)cc3)n2)cc1 82069884 MTOYJZJXBBOAOG-UHFFFAOYSA-N 436.508 4.554 0 1 IJAF C[C@H]1CCCC[C@H]1NC(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccccc1 82132522 XUZKCLLZAJEAIH-LAUBAEHRSA-N 444.535 4.793 0 1 IJAF NC(=O)O[C@@H](CCN1CCN(c2ccc(Cl)c(C(F)(F)F)c2)CC1)c1ccccc1 95580560 YEBNXUKBTYTFQY-IBGZPJMESA-N 441.881 4.708 0 1 IJAF CC1(C)CCN([C@@H]2[C@H]3CC4C[C@@H]2C[C@](O)(C4)C3)C(=O)c2cnn(-c3ccc(Cl)cc3)c21 101668353 XTNJWMYCNKCDJC-BHNOCKQHSA-N 439.987 4.589 0 1 IJAF CCOc1ccc(Cl)cc1S(=O)(=O)c1ccc(NC(=O)/C=C/c2cccnc2)cc1 142403859 JXJCTNXJSATKSB-LFYBBSHMSA-N 442.924 4.618 0 1 IJAF CCc1c(/C=C/[P@@](=O)(O)CC(=O)CC(=O)O)n(-c2ccc(F)cc2)c2ccccc12 169728592 ICWRCJKOLUIWHC-VAWYXSNFSA-N 429.384 4.617 0 1 IJAF O=C(O)[C@@H](NC(=O)N1C[C@H]2C[C@@H](c3ccccc3C(F)(F)F)C[C@H]2C1)c1ccccc1 299830469 IMSUFFXERQWSIB-LJCCNALRSA-N 432.442 4.666 0 1 IJAF O=C1C[C@H](Cc2nc3c(F)c(F)c(F)c(F)c3[nH]2)c2c(Br)cccc2O1 587004313 SVKSEKLGJVXKJR-LURJTMIESA-N 429.167 4.517 0 1 IJAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3c(F)cnc(Cl)c3[nH]2)c1 587049723 UOWDEVLTZFTMNN-VOTSOKGWSA-N 436.274 4.794 0 1 IJAF COC(=O)c1cc2nc([C@]3(N)C[C@@H]3c3ccccc3F)[nH]c2c(F)c1Nc1ccccc1 587157010 QRSNHSVSUIMUCD-GYCJOSAFSA-N 434.446 4.713 0 1 IJAF O=S(=O)(Nc1ccc(F)cc1)c1ccsc1-c1nc2cc(Cl)nc(Cl)c2[nH]1 587168455 WTRBJQVKPQHTOL-UHFFFAOYSA-N 443.312 4.933 0 1 IJAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(F)c(F)c(F)c(F)c3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587239579 LUZZRMDVYKYYRI-FSVJYWMHSA-N 443.441 4.674 0 1 IJAF O=N[C@H](C(=O)Nc1cccnc1)[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587508759 BJZPIWWMUUEWOZ-RSXGOPAZSA-N 441.487 4.595 0 1 IJAF CN(C)CCn1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587575238 DXWIOMHWKWGUEW-ZEQKJWHPSA-N 428.488 4.611 0 1 IJAF O=C(c1ccc(F)cc1Br)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658368 NGZLYBDTIQMWOM-UHFFFAOYSA-N 441.231 4.793 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Br)cc2C(=O)O)N1 587676273 DQKVNVITGTWNFR-ZKANADHPSA-N 443.110 4.673 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@]2(F)CCN(C(=O)OC(C)(C)C)C2)N1 587719823 LZNUTMJSLKSIAI-BYYRLHKVSA-N 445.348 4.687 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(OCC(=O)O)ccc3ccccc23)N1 587791889 JGKFOHWNUNEJAZ-VERVWZFWSA-N 444.300 4.828 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)CCC(=O)O)(c2ccccc2)N1 587827679 MAUSCHJNMJTMNU-PEBXRYMYSA-N 448.332 4.580 0 1 IJAF CCOC(=O)[C@]1(c2ccc(SC)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587845863 ONXJDAXYINUXKF-FKIZINRSSA-N 438.362 4.651 0 1 IJAF CCOC(=O)c1c(N)sc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C 587848102 ZNOKSDABAIMBBU-UGZDLDLSSA-N 441.366 4.515 0 1 IJAF COc1ccc(-c2ccc(CCC(=O)O)n2-c2cc(C)n(Cc3ccccc3F)n2)cc1 587944401 DUKNGNXRKPTQRX-UHFFFAOYSA-N 433.483 4.862 0 1 IJAF COc1cc2c(cc1OC)[C@@]1(CCCc3cccc(C)c31)N(C(=O)c1ccccc1N)CC2 963133369 BLUJRDRFZOUXIH-MUUNZHRXSA-N 442.559 4.873 0 1 IJAF CC(C)(C)[C@@]1(Cc2cccnc2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963188999 UZKLBQNTWSIJHS-QRWLVFNGSA-N 426.866 4.837 0 1 IJAF Cc1ccc(S(=O)(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccc(C=O)cc2)cc1 1772634521 GTTRWPIBNRDRTJ-VWLOTQADSA-N 430.529 4.625 0 1 IJAF CC=C(C)C(=O)O[C@@H]1C=C(C(=O)O)[C@H](CCC2=CCOC2=O)[C@]2(C)CCCC(C)(C)[C@@H]12 2356570636 QCMHMJHNLYAUIH-OZAHESQGSA-N 430.541 4.601 0 1 IJAF COC(C)(C)[C@@H]1CC[C@@]2(C)C[C@H]1C(=O)[C@]1(C=C(C)OC1=O)[C@H]2C=COC(=O)C=C(C)C 2356647338 IYGMLBRNOYTRCU-OBJWXHMXSA-N 430.541 4.503 0 1 IJAF O=C(N[C@H]1CCCCN(Cc2cccc(C(F)(F)F)c2)C1=O)C1C2CC3CC(C2)CC1C3 199411542 VJPWPPNQVGUXHF-QKFMXRBCSA-N 448.529 4.775 0 3 IJAF O=C(NC(=S)NCCC1CCN(Cc2ccccc2)CC1)c1ccc(C(F)(F)F)cc1 605676 ICVGWSBZYSPZFV-UHFFFAOYSA-N 449.542 4.612 0 1 IJAF COC(=O)c1ccc2c(Cl)c(C(=O)Nc3ccc(C(=N)NC(C)C)cc3)sc2c1 28472962 QZAQSWZQQJRBIP-UHFFFAOYSA-N 429.929 4.917 0 1 IJAF COc1ccc(NC(=O)Nc2ccc(/C=C3/C(=O)Nc4cc(OC)c(OC)cc43)cc2)cc1 28900534 HOUACFMRDZQBJS-UDWIEESQSA-N 445.475 4.849 0 1 IJAF Cc1cc(NC(=O)[C@@H]2CCCO2)nn1Cc1cc(Cl)ccc1OCc1ccccc1 29042694 FOTUMKVUOHYWGW-NRFANRHFSA-N 425.916 4.590 0 1 IJAF CC(C)NC[C@H](O)COc1ccc2c(=O)c(Cc3ccccc3)c(-c3ccccc3)oc2c1 29557755 PBQBTJPVERSOQF-QFIPXVFZSA-N 443.543 4.789 0 1 IJAF COc1ccc([C@@H]2Oc3c(CC=C(C)C)c4c(c(O)c3C(=O)[C@H]2O)C=CC(C)(C)O4)cc1 43023819 ACXXSEDDPWHZAU-PKTZIBPZSA-N 436.504 4.771 0 1 IJAF biogenic Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)C(C)(C)C)c4)CC3)cccc2n1 66259960 AZUIXALAIAVCPH-UHFFFAOYSA-N 430.596 4.893 0 1 IJAF Cc1ccc(C(=O)c2nc3ccccc3n2C/C=C/c2cccc(OCC(=O)O)c2)cc1 71330009 NROGDGHZDALZRE-FNORWQNLSA-N 426.472 4.753 0 1 IJAF Cc1n[nH]c2ccc(-c3cncc(OC[C@H](N)Cc4cccc(OC(F)(F)F)c4)c3)cc12 73296033 VXYDJXMHISGSDA-GOSISDBHSA-N 442.441 4.781 0 1 IJAF CC(=O)N(CCc1c[nH]c2ccccc12)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@@H]21 82051842 PAVXCBGJGLTBLK-PPJMTIAUSA-N 434.580 4.873 0 1 IJAF COCCn1[nH]c2c(COc3ccc(-c4cc(F)c(F)cc4F)cc3)cccc2c1=O 96269829 OQFVRWFGGVKQKD-UHFFFAOYSA-N 428.410 4.639 0 1 IJAF O=C(O)c1nc2ccccc2n([C@@H]2C[C@@H]3CCC[C@H](C2)N3C2C[C@@H]3CCC[C@@H](C2)C3)c1=O 100617112 COTYYZPYDJKKIS-TYZHSBRISA-N 435.568 4.622 0 1 IJAF C[C@H]1CCCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(Cl)cc3)nc2n1 138970419 OIAUSLOQJDYDEP-IRXDYDNUSA-N 437.975 4.949 0 1 IJAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@@H](c4ccccc4)C(F)(F)F)ncc23)ccn1 205439055 JKVYEWVDMOKPKV-IBGZPJMESA-N 426.402 4.753 0 1 IJAF COc1cc(/C=C/c2nc3ccc(S(C)(=O)=O)cc3[nH]2)cc(Cl)c1OCC(C)C 587047427 WSZKPIWBPGYEPJ-VMPITWQZSA-N 434.945 4.834 0 1 IJAF N[C@H](Cc1ccc(O)c(Cl)c1)c1nc2c(Br)ccc(Br)c2[nH]1 587052457 AYTDVWNPHZGOIV-LLVKDONJSA-N 445.542 4.689 0 1 IJAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(F)c(F)c2[nH]1 587140649 HOZXQCSFAVZGCI-HNNXBMFYSA-N 431.867 4.699 0 1 IJAF CNC(=O)c1cccc(-c2cccc(Cc3nc4cc(-n5cccn5)c(F)cc4[nH]3)c2)c1 587232684 ZLEAQUZCARGNOG-UHFFFAOYSA-N 425.467 4.505 0 1 IJAF COc1cc2c3c(c1)OC(C(C)(C)Br)(C(C)(C)Br)[C@@H](C2)C3=O 587415578 VAHCXTVXUVYTMQ-NSHDSACASA-N 432.152 4.528 0 1 IJAF COc1cc2c3c(c1)O[C@]1(C=C(c4ccc(OC)c(OC)c4)Oc4ccccc41)[C@@H](C2)C3=O 587453338 NRWNEVUSQVVKSI-PPHZAIPVSA-N 442.467 4.789 0 1 IJAF O=C1C[C@H](c2cc(Br)ccc2N2CCOCC2)Oc2c1ccc1c2CCCC1 587495126 BLWMHEDMAFYSQD-JOCHJYFZSA-N 442.353 4.871 0 1 IJAF O=C(COc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1)NCc1ccco1 587513392 SFLMCAJIRZXKMX-XMMPIXPASA-N 431.488 4.560 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1cccnc1)c1ccc2c(c1)CCO2 587589938 YWNZTKUWEUQVFN-SHQCIBLASA-N 437.451 4.628 0 1 IJAF O=C(O)CC[C@]1(c2ccc3c(c2)CCCC3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601561 DNLPXNZEIGGHNU-RPLLCQBOSA-N 444.483 4.993 0 1 IJAF Cc1ccc(-c2cnnc(-n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)n2)c(C)c1 587657523 YYHLLNOMRYBKRQ-UHFFFAOYSA-N 441.441 4.800 0 1 IJAF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC(F)F 587716553 JLSMZPXPIKTFRM-APBUJDDRSA-N 430.264 4.864 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(SCC(=O)O)cc2F)N1 587725069 NAOWZCSXDOEVKR-DGIBIBHMSA-N 442.325 4.702 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(I)c2)N1 587737274 DVBYNNULFCNEKB-JDNHERCYSA-N 446.101 4.816 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC[C@H]2CNC(=O)OC(C)(C)C)N1 587739601 BKHIAKWJVFROHB-VQZRKKFQSA-N 427.358 4.643 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CCC(C(=O)O)(c3ccccc3)CC2)N1 587825704 ICOUWTUEHAUQSC-DRKNDHHNSA-N 432.333 4.914 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ccc(C(=O)O)c(O)c3)o2)N1 587830689 UCIWENPMYAQJMJ-CFMSYZGJSA-N 446.272 4.876 0 1 IJAF CCc1ccc(C(=O)CCc2nc3c(Br)cnc(Br)c3[nH]2)cc1 587955804 PIIQNVHYANVIAZ-UHFFFAOYSA-N 437.135 4.861 0 1 IJAF CC(C)(C)NS(=O)(=O)c1ccc([C@H]2c3ccsc3CCN2Cc2ccco2)cc1 962711588 UCCQUMDJHBKMJU-NRFANRHFSA-N 430.595 4.566 0 1 IJAF C[C@]1(c2ccc(OCc3ccccc3)c3nc(O)ccc23)NCCc2c(C(=O)O)cccc21 963134986 VDEKXIWHNMITRO-MHZLTWQESA-N 440.499 4.627 0 1 IJAF O=C1c2ccccc2N[C@@H](c2ccccc2F)N1c1ccc(OCCn2ccnc2)cc1 1772623928 GOYQSZDDVHPFEI-XMMPIXPASA-N 428.467 4.872 0 1 IJAF O=C1Oc2c(-c3ccccc3)c3c(c(-c4ccc(O)cc4)c2[C@]1(O)c1ccccc1)OCO3 2356788719 CJMKNXAZAGPICL-HHHXNRCGSA-N 438.435 4.610 0 1 IJAF COc1cccc(-c2cnc3c(NC(C)=O)cc(-c4cc(OC)c(OC)c(OC)c4)cn23)c1 61902602 JBFBAPDBNNWJRE-UHFFFAOYSA-N 447.491 4.661 0 3 IJAF CCOC(=O)c1cccn1[C@H]1C(=O)N(Cc2ccc(C(C)C)cc2)c2ccc(OC)cc21 206032758 RZDCDZHZWMSDMQ-XMMPIXPASA-N 432.520 4.933 0 3 IJAF Cc1cc(N2C(=O)C(=O)[C@H](C(=O)c3ccco3)[C@H]2c2cccc(Oc3ccccc3)c2)no1 1876494 XGCAMOUVZSSKQL-FCHUYYIVSA-N 442.427 4.524 0 1 IJAF CCCCCCC1=NO[C@@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4274900 MAOXBIYFTKMFGB-VJBWXMMDSA-N 427.589 4.609 0 1 IJAF CC(=O)Nc1c(C(O)(C(F)(F)F)C(F)(F)F)cc(Br)c2ccccc12 13489831 MLWUFYIOPMICQS-UHFFFAOYSA-N 430.142 4.873 0 1 IJAF CC(C)Oc1ccccc1C1(O)CCN(Cc2cccc(C(=O)N3CCCCC3)c2)CC1 13779674 TWXBHMQLKGPCTM-UHFFFAOYSA-N 436.596 4.584 0 1 IJAF COCCn1c(-c2cccs2)nc2c(NCc3cccc(C(F)(F)F)c3)ncnc21 82178932 PJOBAPWNVBSZCR-UHFFFAOYSA-N 433.459 4.832 0 1 IJAF CC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)[C@H]1CCCO1)c1ccc(C(C)(C)C)cc1 95598174 RPCLJHSMJZUTQO-YADHBBJMSA-N 437.584 4.547 0 1 IJAF CCc1ccc2nc(N3C(=O)C(=O)[C@@H](C(=O)c4ccco4)[C@@H]3c3cccs3)sc2c1 110738400 IEWOSPZEBLHFQS-MSOLQXFVSA-N 436.514 4.669 0 1 IJAF COC(=O)/C=C/c1c(C)nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nn12 114038764 CMYKGSULRKNWKN-BUHFOSPRSA-N 438.531 4.896 0 1 IJAF Clc1cccc(Cl)c1CN1CCN(c2nc3ccccc3nc2NC2CC2)CC1 144779915 XMOGOALMFBWNHE-UHFFFAOYSA-N 428.367 4.833 0 1 IJAF CC(C)(C[C@](O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1ccccc1 168936069 QDMKBJCCHCGTOQ-HSZRJFAPSA-N 447.501 4.603 0 1 IJAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4ccc([C@@H](N)N=O)cc4[nH]3)nc2n1 587115448 UVUAVLICMGQRBF-KRWDZBQOSA-N 449.462 4.752 0 1 IJAF CC(C)(C)OC(=O)N[C@H](c1nc2ccc(I)cc2[nH]1)C1CCCC1 587226590 RMMILQNTSRQPDW-HNNXBMFYSA-N 441.313 4.924 0 1 IJAF COc1cc(-c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)ccc1OCC(=O)NC(C)C 587227164 ZZTLZVSTPXBGNA-UHFFFAOYSA-N 441.837 4.814 0 1 IJAF O=C1c2ccc(O)cc2O[C@@](CO)(c2ccc(C(F)(F)F)cc2)[C@H]1c1ccc(F)cc1 587331791 QSIPSNKWNGEXFB-UNMCSNQZSA-N 432.369 4.797 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3c(Cl)ccc(F)c32)[C@@H]1c1ccc(F)cc1 587340675 YQKCWXLCYJHMOE-VGSWGCGISA-N 427.790 4.530 0 1 IJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2C(=O)c2ccc(Br)cc21 587371560 KSZNLHBCBZTLKH-HSZRJFAPSA-N 434.289 4.793 0 1 IJAF C[C@]1(c2ncc(Br)cc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569126 OZAXSKRXQYDRLD-JXFKEZNVSA-N 430.229 4.566 0 1 IJAF CCOC(=O)C[C@]1(c2c[nH]c3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587590686 TTXVWUPMZFPNDJ-ZEQKJWHPSA-N 443.455 4.684 0 1 IJAF C[C@@]1(CCc2ccc(OCCC(=O)O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587597498 QSDGPVOUGHXWGO-BVAGGSTKSA-N 448.471 4.599 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Cl)c3ccccc3n(C)c2=O)N1 587703807 HKUKYSVFAIJEMR-OVWNDWIMSA-N 435.724 4.717 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(=O)Nc2ccc(F)cc2F)N1 587724841 LZXXDVCNDSDNCV-GIGQVBGESA-N 427.264 4.645 0 1 IJAF CC(C)NC(=O)Nc1ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587755354 NUMSVNLDZPRSNY-ASSNKEHSSA-N 434.353 4.916 0 1 IJAF COC(=O)c1cc([C@@]2(c3ccccc3)N[C@H](C)Cc3ccc(F)c(Br)c32)c[nH]1 587794197 UAIWINPIVHNNRY-MCMMXHMISA-N 443.316 4.529 0 1 IJAF COCCOCCCc1cccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587794227 OVBIKMXFQOEUAO-QRQCRPRQSA-N 436.365 4.807 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)C[C@@H](c3ccc4c(c3)OCO4)C2)N1 587836747 BDANZKOIFQAZCS-SIMDFCGZSA-N 446.316 4.583 0 1 IJAF CCOc1ccc(NC(=O)CCC(=O)n2nc(-c3cccc(F)c3)cc2OCC)cc1 587870529 LNWKACQYBOPIGV-UHFFFAOYSA-N 425.460 4.546 0 1 IJAF COc1ccc(C[C@H](OC(=N)O)c2ccc3c(c2OC)C=CC(C)(C)O3)c(F)c1OC 653748858 YQQVKKFGXGKFDA-SFHVURJKSA-N 431.460 4.829 0 1 IJAF COCCCN1CCc2ccc(OC)cc2[C@@H]1c1c(NC(=O)C(C)(C)C)ccnc1Cl 961321354 JJTBZCWDHIDNMP-OAQYLSRUSA-N 445.991 4.712 0 1 IJAF C[C@]1(c2cnc(Nc3ccc(F)cc3)s2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962704565 CXYHZWJBQXKNFR-UZLBHIALSA-N 435.446 4.935 0 1 IJAF Cc1cncc(C(=O)Nc2cccc(CN3CCC[C@@H](C(=O)NC4CCCCC4)CC3)c2)c1 1772639202 QGSKFKXGJSNGOZ-JOCHJYFZSA-N 448.611 4.693 0 1 IJAF CCCCN(c1cc(OC)c(Cl)cc1OC)S(=O)(=O)c1ccc(OCC)cc1 1857559102 KPSCLIQGBIFJIU-UHFFFAOYSA-N 427.950 4.751 0 1 IJAF COc1cc(C(=O)c2cn(-c3cccc(N)c3)cc2-c2cccc(N)c2)cc(OC)c1OC 1857569008 OQRZVOBFMQHEFY-UHFFFAOYSA-N 443.503 4.566 0 1 IJAF O=C1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn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c1ccc(C(=O)N[C@H]2CCCCN(Cc3ccc(Cl)cc3)C2=O)cc1 199716312 XRXUKBPRVZAVPW-QFIPXVFZSA-N 428.960 4.830 0 3 IJAF O=C(NCc1ccc(Cl)c(Cl)c1)O[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3C1 205710980 BNDPIXUNFIKKTF-CKJXQJPGSA-N 425.356 4.933 0 3 IJAF COc1cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)ccc1Cl 3814603 XPQLISBQIKHNNH-UHFFFAOYSA-N 430.835 4.624 0 1 IJAF COc1c(C(=O)NC2CCN(C3CCCC3)CC2)cc(Br)c2ccccc12 13862857 IBSUSMRNKCYPFQ-UHFFFAOYSA-N 431.374 4.748 0 1 IJAF CN1CCN(Cc2cccc(-c3cc(NCC[C@@H]4CCCN4C)c4ccccc4n3)c2)CC1 28244590 UHZPFCPIIWNTJL-DEOSSOPVSA-N 443.639 4.545 0 1 IJAF CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)Cc1ccccc1[C@H](CC(=O)O)C2 29481976 KCPOMQGFJBTQPI-NRFANRHFSA-N 439.515 4.540 0 1 IJAF C[C@H](O)[C@H](C)OC(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C3CCCCCC3)C[C@@H]2N(C)C1 40373773 RPRVYTFKQFZVOD-GZEONTDVSA-N 438.612 4.809 0 1 IJAF Cc1c(C(=O)NCc2ccc(Cl)cc2)nn(-c2ccc(F)cc2F)c1-n1cccc1 45261943 DGESZTOAFNIFQP-UHFFFAOYSA-N 426.854 4.833 0 1 IJAF COC[C@@H](NC(=O)c1cnc2c(-c3ccc(C(C)C)cc3)cnn2c1C)c1ccccc1 45496031 WZNPDANXKTZOLY-XMMPIXPASA-N 428.536 4.946 0 1 IJAF COc1cc2nc(NCc3ccc(F)cc3)nc(NCCc3ccc(O)cc3)c2cc1OC 82128193 DCAMHKLTBAWDMX-UHFFFAOYSA-N 448.498 4.758 0 1 IJAF CC(C)C[C@H](NC(N)=O)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 95580503 HAYJQAKCFVJUMU-NRFANRHFSA-N 436.487 4.702 0 1 IJAF Cc1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)c(-c2ccn(C)n2)c1 95582632 JXYVSEVRWSCEJQ-UHFFFAOYSA-N 444.513 4.584 0 1 IJAF Cc1ccc(CNCC2(F)CCN(C(=O)C34CC5C[C@](C)(C3)C[C@](C)(C5)C4)CC2)nc1 102415132 PCIHQJPKRHDBHB-LTESVFFGSA-N 427.608 4.807 0 1 IJAF CC[C@H](O)CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1 169711158 LKMYYERAFNDIAS-NNWRFLSQSA-N 426.601 4.838 0 1 IJAF Cc1ncoc1-c1ccc(C(=O)N(C2CC2)C2CCN(C(=O)OC(C)(C)C)CC2)cc1 203771043 XRLAZSGKPFLWOU-UHFFFAOYSA-N 425.529 4.654 0 1 IJAF CCOC(=O)c1cc2cc(N3CCN(C(=O)c4cccc5ccccc45)CC3)ccc2o1 299827655 GUNIGGUUZYANTD-UHFFFAOYSA-N 428.488 4.725 0 1 IJAF FC(F)(F)c1ccc(-c2nnn(Cc3nc4cc(C(F)(F)F)c(Cl)cc4[nH]3)n2)cc1 587113858 VMDFTYSGTMJZHC-UHFFFAOYSA-N 446.742 4.956 0 1 IJAF 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426.446 4.692 0 1 IJAF COc1ccc(NC(=O)c2cccc(/C=C3\CC(=O)N(c4ccc(C)cc4)C3=O)c2)cc1 1857540973 DPQLRIZYCDMCIV-HMMYKYKNSA-N 426.472 4.603 0 1 IJAF O=C1C[N@@]2C(Cl)(Cl)[C@@]2(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F 1857623504 OUFFKFFCHBPRPT-WGDIFIGCSA-N 435.660 4.940 0 1 IJAF Cc1c(Br)c(O)c2c(c1Br)[C@@H]1[C@H](C(C)C)CC[C@]1(C)[C@H](O)C2=O 2356375544 GUPRBKUOJAPSTB-FZIYLZGRSA-N 446.179 4.939 0 1 IJAF O=C(NC1CCCCC1)[C@H](C1CC1)n1c(=O)c(-c2cc3ccccc3[nH]2)nc2ccccc21 95570624 FVNMLLHLTHAGNS-VWLOTQADSA-N 440.547 4.945 0 3 IJAF CCN(Cc1ccccc1F)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12 13583169 XIUQHMKNCTUUEM-UHFFFAOYSA-N 432.547 4.948 0 1 IJAF CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4cccnc4)c3)o2)c1 13611329 BKGWUUYFDIOKHW-UHFFFAOYSA-N 435.505 4.949 0 1 IJAF CN(C(=O)n1cc(C(=O)[C@@H]2CS[C@@H](c3cccnc3)N2)c2ccccc21)c1ccccc1 13737477 QCQJKCIAEVNGSS-URXFXBBRSA-N 442.544 4.727 0 1 IJAF CCCCOc1cccc([C@@H](O)CCc2cccc(C[C@@H](O)c3cccc(C(=O)O)c3)n2)c1 13833514 MNQGSCNNNPTJIQ-IZZNHLLZSA-N 449.547 4.901 0 1 IJAF O=C1c2ccccc2N(Cc2cccc3ccccc23)S(=O)(=O)N1Cc1ccccc1 26954393 UVRYQLKYVVZXLM-UHFFFAOYSA-N 428.513 4.747 0 1 IJAF COc1ccc(C(=O)CSc2nc(Cc3cccc4ccccc34)c(C)c(=O)[nH]2)cc1 26955958 QYZSMKWFGNBBQU-UHFFFAOYSA-N 430.529 4.806 0 1 IJAF CC[C@H](C)C(=O)O[C@@H]1[C@H](OC(=O)[C@H](C)CC)c2c(ccc3ccc(=O)oc23)OC1(C)C 27314744 CAVRWRXTYNDIPD-RZVAPFGTSA-N 430.497 4.552 0 1 IJAF O=C(Cc1ccccc1)Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCOC2 36380254 JVENNDIQMXHMJG-UHFFFAOYSA-N 426.925 4.908 0 1 IJAF CCCN(CCF)Cc1ccc(CCn2ccc(OCc3ccc(F)cc3)cc2=O)cc1 45287293 NFSDJUMTRUEHPP-UHFFFAOYSA-N 440.534 4.991 0 1 IJAF CC1(C)Oc2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21 58541145 OSQRZXJNNIYCQD-FVTWXQEKSA-N 425.569 4.506 0 1 IJAF Cc1ccc2sc(NC(=O)CSc3nncnc3-c3ccccc3Cl)nc2c1 95563501 PYFUBSUFICBNPY-UHFFFAOYSA-N 427.942 4.841 0 1 IJAF Cc1c(CC(=O)Nc2cccc(C(=O)O)c2)c(=O)oc2cc3oc4c(c3cc12)CCCC4 95583749 OSNWMBJOOQHQGB-UHFFFAOYSA-N 431.444 4.606 0 1 IJAF C/C=C/[C@H]1[C@@H]2C(=O)c3c(ncc(-c4ccc(O)cc4)c3O)O[C@@H]2[C@@](C)(O)[C@H]2CC[C@H](C)C[C@H]12 96910174 AZVKJAHCTJYSCC-IBLBDXNVSA-N 449.547 4.729 0 1 IJAF COc1ccc(-c2cc(Nc3cccc(N4CCC[C@H]4C)n3)c3nccn3n2)cc1OC 207396329 DORQFBODTNICON-MRXNPFEDSA-N 430.512 4.541 0 1 IJAF COC(=O)c1cccc(-c2cc(C)c3ncc(C(N)=O)c(NCc4ccccc4)c3c2)c1 261185705 XIJQSTGAXUBCBG-UHFFFAOYSA-N 425.488 4.708 0 1 IJAF CCOc1ccc(C(=O)N2CCN3C(=O)c4ccccc4[C@@]23c2ccc(Cl)cc2)cc1 299820786 GZEJUHBRIWZADF-VWLOTQADSA-N 432.907 4.552 0 1 IJAF COCCCNc1ncc(C(=O)N[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(-c2cccc(C)c2)n1 299877698 HSTBYOQVFLIFEP-CMCXCUNFSA-N 436.600 4.701 0 1 IJAF CC(C)(C)OC(=O)N1CCc2scc(-c3nc4cc5c(cc4[nH]3)OC(F)(F)O5)c2C1 587032422 UUIPTVWKUZXVFM-UHFFFAOYSA-N 435.452 4.906 0 1 IJAF CCS(=O)(=O)c1ccc2[nH]c(-c3noc(C)c3COc3ccccc3Cl)nc2c1 587063400 MJZWWSPCLOJMAM-UHFFFAOYSA-N 431.901 4.552 0 1 IJAF Cc1cnc(Cl)c2[nH]c(C3(OCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC3)nc12 587091647 LYILIOFUJXBOJA-UHFFFAOYSA-N 448.873 4.725 0 1 IJAF Cc1nc2[nH]c([C@H](c3ccccc3)N(C)C(=O)OC(C)(C)C)nc2cc1Br 587190082 GOGMNYMUTQGTJB-INIZCTEOSA-N 431.334 4.985 0 1 IJAF CCOC(=O)[C@]1(c2cc(C)cc(C)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587349835 QPWBMRDJZHEZCX-JYFHCDHNSA-N 434.463 4.966 0 1 IJAF CCCc1c(O)ccc2c1O[C@@H](c1cnn(-c3ccc(Br)cc3)c1)CC2=O 587459398 WKJHUNAECTVEAF-HXUWFJFHSA-N 427.298 4.999 0 1 IJAF CCCc1c(O)ccc2c1O[C@H](c1cc(F)ccc1I)CC2=O 587471723 MRNDKMBFPALLPG-KRWDZBQOSA-N 426.225 4.795 0 1 IJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12[C@H]1CC[C@@H]2CN(Cc2ccccc2)C1 587598611 XJTPNZZFFIUNMH-SXFSNADKSA-N 427.500 4.635 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]c3nccc(Br)c23)N1 587677450 AJKNEDWZIDDTFN-VPTHRUTESA-N 439.126 4.851 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Cl)cc2)(c2ccn(C)n2)N1 587702977 PZXDTUOWERXHNO-FKIZINRSSA-N 434.740 4.801 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H]3CCN(C(=O)OC(C)(C)C)[C@H]3C2)N1 587765150 BQIMLQQWTJLQQX-LUMUYPGZSA-N 439.369 4.737 0 1 IJAF O=C(O)c1cc(-n2c(O)cc(-c3ccc(Cl)c(Cl)c3)c2O)c(Br)cn1 587941715 VUYADXVWCNRRGB-UHFFFAOYSA-N 444.068 4.718 0 1 IJAF CCc1nc2ccc(N3CCOCC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1 1772584525 RRDYZUYHBOVBPO-UHFFFAOYSA-N 437.544 4.764 0 1 IJAF Cc1cc(C)n2nc(-c3ccc(CCCF)cc3)c(CC(=O)N(C)Cc3ccccn3)c2n1 1772632300 ALZDRGBPBLHXMV-UHFFFAOYSA-N 445.542 4.511 0 1 IJAF CCCCCC(=O)N1C[C@@H](n2cc(-c3ccc(F)cc3)nn2)[C@H](O)C[C@@H]1c1ccccc1 61923066 YHHDQFXDFSRTRW-WXFUMESZSA-N 436.531 4.540 0 3 IJAF CC(C)c1ccc(NC(=O)C2=COC3=NC(=O)N(Cc4cccc(Cl)c4)CCN23)cc1 205225060 REAIXLXWFWREGC-UHFFFAOYSA-N 438.915 4.567 0 3 IJAF CN1Cc2ccc(NS(C)(=O)=O)cc2[C@@H](c2ccccc2)N=C1CCc1ccccc1 3779571 NLCTZOGQDAXJMI-RUZDIDTESA-N 433.577 4.624 0 1 IJAF CCCN(CCC)CCCOc1ccc(S(=O)(=O)c2c(C)cn3ccccc23)cc1 13451402 OPKSCDNGOKJVHR-UHFFFAOYSA-N 428.598 4.971 0 1 IJAF O=C(NCC12CC3CC(CC(C3)C1)C2)[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)O 13738983 LJICKOHUCGTRKC-MCMYSHFBSA-N 441.571 4.927 0 1 IJAF NC(=O)c1ccc2c(c1)CCO[C@@H]2CCN1CC=C(c2ccc3cc(F)ccc3c2)CC1 26491338 OKKGMDDMZPMRPO-AREMUKBSSA-N 430.523 4.871 0 1 IJAF CN1CCN(CCOc2ccc(C3O[C@H](c4ccccc4)[C@@H](c4ccccc4)O3)cc2)CC1 28816270 VQZSWXQKDQAQDU-KAYWLYCHSA-N 444.575 4.841 0 1 IJAF CN(C)C12C[C@@H](OC(=O)CN3CCCC3)C([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2 40592262 YKKIOWWYLWUABG-UOHAHCRKSA-N 432.608 4.676 0 1 IJAF CCCCC/C=C/C/C=C/CCCCCCCC(=O)N[C@@H](C(=O)OCC)c1nnn[nH]1 40975640 QTBCHPLDJNXJMB-UOUUAMEJSA-N 433.597 4.734 0 1 IJAF COC(=O)N(CC(=O)O)[C@@H](C)c1cccc(OCc2coc(-c3ccc(Cl)cc3)n2)c1 49051958 WUZGKDCLUSLLOH-AWEZNQCLSA-N 444.871 4.788 0 1 IJAF O=C1CCN([C@H](C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c2ccccc2)CC1 71329587 GHOSGFHCZAAAGH-DEOSSOPVSA-N 446.934 4.916 0 1 IJAF COc1ccc(CCNc2ncc(C(=O)N3C[C@@H](C)C[C@H](C)C3)c(-c3ccccc3)n2)cc1 82133524 YDHFZJLTICJZBT-PMACEKPBSA-N 444.579 4.925 0 1 IJAF COc1cccc(CN(CCCN2CCCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1 95588607 NVKYTICRJOAXIM-UHFFFAOYSA-N 433.556 4.605 0 1 IJAF O=C(Nc1ccccc1F)N1CCCCN2[C@H](C1)[C@@H](c1ccc(C3=CCCC3)cc1)[C@@H]2CO 95874755 WYUKKLYRKKBHOW-UODIDJSMSA-N 449.570 4.850 0 1 IJAF COc1cc(C(F)(F)F)cc(SC)c1C(=O)C[C@@H]1COCC[C@H]1N[C@H](C)C1CC1 96170660 PJZVLMLQBQEQSQ-XNRPHZJLSA-N 431.520 4.802 0 1 IJAF CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]23Cc4ccc(O)cc4[C@]2(CCN(CC2CC2)C3)C1 101503981 MLGNFOAOQAXJRD-XCVQNVJQSA-N 446.591 4.606 0 1 IJAF CCCN(CC)C(=O)c1cn(C)nc1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 103289031 FQUFKQVIUIVROY-UHFFFAOYSA-N 437.384 4.909 0 1 IJAF O=C(NCc1ccncc1)[C@H]1c2ccccc2C(=O)N1Cc1ccccc1-c1ccccc1 143477568 YFPKASSCFCWWBT-AREMUKBSSA-N 433.511 4.762 0 1 IJAF CCS(=O)(=O)Nc1ccc2c(c1)[C@H](NC(=O)Nc1cccc(Cl)c1)CC(C)(C)O2 169340026 ZJQUKZQJVCZACU-QGZVFWFLSA-N 437.949 4.526 0 1 IJAF C[C@H]1CCC/C=C/[C@H]2CC[C@H](OC(=O)c3cccc(Br)c3)[C@@H](CC(=O)O1)O2 169675073 CXNXZZJPLGLUHA-XJFNTEPNSA-N 437.330 4.584 0 1 IJAF Fc1ccc(Oc2ccc(-c3noc(-c4n[nH]cc4I)n3)cc2)cc1 299855969 BJIGSMGHPCDZEC-UHFFFAOYSA-N 448.195 4.663 0 1 IJAF Nc1nc(N)c2c(n1)N[C@H](c1sc(Cl)nc1Cl)CC(c1ccc(Cl)cc1)=N2 299865585 NXBPJQDFLWNVFE-VIFPVBQESA-N 440.747 4.735 0 1 IJAF C[C@@H]1CN(c2ccc(F)cc2)C(=O)c2cc(COc3ccc(OC(F)(F)F)cc3)nn21 473098167 FKOGCKIUUREBFE-CYBMUJFWSA-N 435.377 4.721 0 1 IJAF COC(=O)Nc1ccc(-c2nc3ccc(-c4nnc(-c5ccc(OC)cc5)o4)cc3[nH]2)cn1 587244773 KHKLDJGJUVERHL-UHFFFAOYSA-N 442.435 4.529 0 1 IJAF C[C@@]1(c2ncccc2Br)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587319630 CJUJFMOEWGBXSW-GHTZIAJQSA-N 428.257 4.963 0 1 IJAF COc1cc2c3c(c1)O[C@@]1(C(=O)N(Cc4ccccc4Cl)c4ccccc41)[C@@H](C2)C3=O 587421104 SMLQRHZBJUASJJ-AVRWGWEMSA-N 431.875 4.538 0 1 IJAF CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@@]23Oc2cc(OC)cc4c2C(=O)[C@H]3C4)cc1 587455541 OFZIDUODJRHLRG-LNYUQPRGSA-N 442.467 4.597 0 1 IJAF CC(C)(C)OC(=O)NC[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587568644 CNKLBTJPNILJAQ-QFQXNSOFSA-N 447.487 4.774 0 1 IJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn3cc(Br)ccc3n2)N1 587683950 PSGZXLMYORVPPL-VVVCHXIZSA-N 439.126 4.622 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1cc(Cl)c(Cl)cc12 587701587 VHXLCEXWMUDVNN-BWKAKNAASA-N 430.104 4.625 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Cl)ncnc2N2CCCCC2)N1 587706924 SOYFSXTWXWUZJS-APPDUMDISA-N 439.760 4.646 0 1 IJAF COc1ccc([C@@]2(CCn3ccnc3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587753510 JJJUZRGWTVHKOG-IVZQSRNASA-N 444.348 4.661 0 1 IJAF CCOC(=O)[C@@]1(c2c(C)[nH]c3ccccc23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587789334 CWUICBUZGJIVLG-YTEVENLXSA-N 445.332 4.719 0 1 IJAF Brc1n[nH]c(Br)c1[C@@H]1NCCc2cccc(-c3ccccc3)c21 962662880 MNDFJYLYKBMBMZ-MRXNPFEDSA-N 433.147 4.837 0 1 IJAF CC(C)c1nn(C)c2c1[C@](CC(=O)C(F)(F)F)(c1ccc(Cl)c(Cl)c1)NCC2 962922021 VHTHJCOTJGRUJE-SFHVURJKSA-N 434.289 4.761 0 1 IJAF c1cncc(CN2CCc3sccc3[C@]2(c2cccc(CN3CCOCC3)c2)C2CC2)c1 962994485 KSAXTSYNRUUKRC-HHHXNRCGSA-N 445.632 4.687 0 1 IJAF CN1C(=O)C[C@@H]2CN[C@](c3ccccc3CN3CCC3)(C3CCCCC3)c3cccc1c32 963033757 UNXVNRKXTKJMNR-PIKZIKFNSA-N 429.608 4.770 0 1 IJAF CCOCCNC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772649696 RCIVWENSYARGRB-ACCUITESSA-N 427.508 4.638 0 1 IJAF CC(=O)Nc1ccc(-c2cc(=O)n3nc(C(F)(F)F)c(-c4ccc(Cl)cc4)c3[nH]2)cc1 1857577324 UEPBCYPUUWMSTC-UHFFFAOYSA-N 446.816 4.987 0 1 IJAF Cn1nnc(/C=C/c2ccc([C@]3(C)c4ccc(O)cc4CCN3c3ccc(F)cc3)cc2)n1 1857628237 FQDAASKIRVVQSS-BDQSZTNYSA-N 441.510 4.551 0 1 IJAF CN1C(=O)C[C@H](c2ccccc2)N=C1SCc1cn(-c2ccc(C(C)(C)C)cc2)nn1 1911583295 WIWKBOLOEBNSHS-OAQYLSRUSA-N 433.581 4.757 0 1 IJAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@H](NC3CC3)C[C@H](c3cccc(Cl)c3)N12 2356699769 INZQTYUHUDQPAB-LKDDOFHYSA-N 449.982 4.918 0 1 IJAF CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C[C@@H](O)[C@@H](C)[C@H]2COc2ccc3ccc(=O)oc3c2)C1(C)C 2356759159 NPUVRNZYESFGGV-IVBPPJLCSA-N 442.552 4.563 0 1 IJAF CCC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]2C[C@H](OC(=O)CC)[C@H]2C(=O)OC[C@H]21 2356808040 YJUPOYZCJPIOQJ-YCNXHLCNSA-N 448.600 4.683 0 1 IJAF COc1ccc(CN2C[C@H](Cc3ccccc3)[C@@H](CC(=O)Nc3ccccc3)C2=O)cc1 15935272 NTTLYYPAYJDOCO-WIOPSUGQSA-N 428.532 4.541 0 3 IJAF CC(C)c1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCC(C)(C)CO)cc1 768863 GFXINYQXJMPMOA-RBBKRZOGSA-N 428.960 4.690 0 1 IJAF 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C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@@H]1[C@H]2C 2356504708 BQNMOLSYHYSCMS-RJXBSQILSA-N 432.645 4.765 0 1 IJAF CCOc1ccc(CCNC(=O)c2ccc(C[S@@](=O)Cc3cccc(Cl)c3)o2)cc1 8589256 KFHDFGDGPBDKQN-SSEXGKCCSA-N 445.968 4.753 0 3 IJAF COc1ccccc1/C=C/CN1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1 11873444 YOIAVORBBIYGEU-YRNVUSSQSA-N 444.579 4.813 0 3 IJAF CC(=O)Nc1cccc(-c2ccnc3c2C[C@](C)(C(=O)Nc2ccc(F)c(Cl)c2)O3)c1 61903101 GKAIQBHRYKBDLE-HSZRJFAPSA-N 439.874 4.832 0 3 IJAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccccc1 4052444 YKPVQFCRJIUWEO-IFMALSPDSA-N 440.421 4.993 0 1 IJAF CCOc1ccccc1NC(=O)[C@@H](CC)N1C(=O)CN=C(c2ccccc2)c2ccccc21 9833982 GHAYWXNWOLVWFD-JOCHJYFZSA-N 441.531 4.687 0 1 IJAF CCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1C 33971313 FUDMVYZZNQDLOV-UHFFFAOYSA-N 446.235 4.693 0 1 IJAF Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](C)C(=O)O 40846127 JAQGDQRYIMDENI-ZDUSSCGKSA-N 425.872 4.649 0 1 IJAF CCCc1nc(-c2ccccc2)c(CNCCCN2CCN(c3cccc(F)c3)CC2)o1 53276643 NKNHGAJLDLPBEW-UHFFFAOYSA-N 436.575 4.735 0 1 IJAF COCCn1c(-c2cccc(OC(F)(F)F)c2)nc2c(NCc3cccs3)ncnc21 82190121 GWRZQTKDCRODEU-UHFFFAOYSA-N 449.458 4.712 0 1 IJAF CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 84868393 BMTTUHNUPKSNHI-XCTRBCSVSA-N 434.661 4.733 0 1 IJAF Oc1nc(-c2ccc(F)cc2)c(CCN2CCN(c3cccc(Cl)c3Cl)CC2)o1 95541868 GPAVMJHIFCZOAA-UHFFFAOYSA-N 436.314 4.858 0 1 IJAF COc1ccccc1NC(=O)N1CC[C@@H]2[C@H]1c1cc(-c3ccccc3)ccc1N(C)[C@H]2CO 95877466 JBRSPJMXPHBAEF-RJWMVNQGSA-N 443.547 4.768 0 1 IJAF COc1cc(-c2nc(N[C@H]3CCC[C@H](C(F)(F)F)C3)n(C)n2)ccc1-n1cnc(C)c1 114913156 RXIJGUKVYXFOPW-HOTGVXAUSA-N 434.466 4.518 0 1 IJAF N[C@@H]1CCCN([C@H]2Cc3c(Cl)cc(Cl)cc3[C@@H]2Oc2ccc(-n3ccnc3)cc2)C1 118255764 NMVPUVLCRFYMCJ-XARZLDAJSA-N 443.378 4.647 0 1 IJAF COc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(C(=O)OCc1ccccc1)CC2 144049735 IYSHIQKVYODXBQ-UHFFFAOYSA-N 449.478 4.823 0 1 IJAF CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OCC(C)C)CC2 144095260 UIJRRAMBIDUNFZ-UHFFFAOYSA-N 429.488 4.669 0 1 IJAF COc1cc(Br)cc(C=O)c1OCc1nc2cccc(OC(F)(F)F)c2[nH]1 586980141 KZSNQFHYMZUJJM-UHFFFAOYSA-N 445.191 4.624 0 1 IJAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4ccc5ccccc5c4N)[nH]c3c2)cc1 587253956 UDKUHAXHPZDFDB-UHFFFAOYSA-N 444.516 4.775 0 1 IJAF COc1cc2c3c(c1)O[C@@](C)(c1cc4cc(Br)cc(OC)c4o1)[C@@H](C2)C3=O 587418405 PZTLRGQSDKNNOH-LHSJRXKWSA-N 429.266 4.875 0 1 IJAF COc1cc2c3c(c1)O[C@@H](c1cc(OC)c(OC(=O)OC(C)(C)C)c(OC)c1)[C@@H](C2)C3=O 587443276 NEOGDXWLXONXHP-BTYIYWSLSA-N 442.464 4.515 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1ccc(S(=O)(=O)CC4CCCCC4)cc1)[C@@H](C2)C3=O 587447919 GLIZATUXKNAMPW-GBXCKJPGSA-N 426.534 4.538 0 1 IJAF CCCc1c(O)ccc2c1O[C@](C)(CC(=O)Nc1cccc(Br)c1)CC2=O 587457318 GOLMYCMNAHIFDI-NRFANRHFSA-N 432.314 4.860 0 1 IJAF O=C1C[C@H](c2ccc(-c3noc(CN4CCCC4)n3)cc2)Oc2c1ccc1c2CCCC1 587512272 CARQPABKTVUHTK-HSZRJFAPSA-N 429.520 4.918 0 1 IJAF C[C@H](Oc1ccc2ccc(=O)oc2c1)[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610246 PNPPPICKGDOTCI-ZHCXBKRASA-N 444.439 4.686 0 1 IJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(Br)c(N)c2)N1 587678028 MQFOVZCLRUTWMN-XLFHBGCDSA-N 428.143 4.731 0 1 IJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(F)cnc2NC(=O)C(C)(C)C)N1 587729312 GXPZJAVILUBQRS-DYZYQPBXSA-N 438.316 4.731 0 1 IJAF CCCCCN1C(=O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587772473 VOCYRNXCYKCHGV-JLCFBVMHSA-N 431.349 4.903 0 1 IJAF CCc1ccc(-c2n[nH]cc2[C@@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963188110 LSBDNUIYBMZAOW-UZLBHIALSA-N 449.860 5.000 0 1 IJAF CN1C(=O)N[C@H](c2ccc(Cl)cc2Cl)C2=C1CCC[C@]21NCCc2ccc(O)cc21 963340162 FUTHVAFSAQYWSU-FYYLOGMGSA-N 444.362 4.874 0 1 IJAF CC[C@@]1(c2ccc(OC)nc2)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963841035 FVWLWFKXOMLWJS-KBMIEXCESA-N 440.540 4.689 0 1 IJAF Cn1nc(C2CCCCC2)cc1Nc1cc(O)cc(O)c1C(=O)N1Cc2ccccc2C1 1857580061 PIGRPLLNWQFACL-UHFFFAOYSA-N 432.524 4.779 0 1 IJAF Cc1cc(C)nc(-n2nc(C)c(Br)c2Nc2ccc(Br)cc2)n1 3239377 QAVDOCUIBQAPKO-UHFFFAOYSA-N 437.139 4.856 0 3 IJAF COc1cc(OC)c2c3c1C(=O)c1c(OC)cc(C)c4c(OC)cc(c-3c14)C(C)(C)C2=O 3978469 DPUYFRUJYACFFQ-UHFFFAOYSA-N 432.472 4.868 0 1 IJAF biogenic CC(C)CCNC(=O)c1cccnc1-c1ccccc1CNC(=O)OCc1ccccc1 13493178 JTDGLJYOAPIGTA-UHFFFAOYSA-N 431.536 4.951 0 1 IJAF COc1ccc(-c2oc3c([C@H](C)c4ccc(O)cc4)c(O)cc(O)c3c(=O)c2OC)cc1 14758640 BGGFKBWQZUFYHZ-CYBMUJFWSA-N 434.444 4.746 0 1 IJAF biogenic CSCC[C@H](NC(=O)c1ccc(COc2ccccc2)cc1-c1ccccc1)C(=O)O 26012411 AHWXHWAYVLZNSQ-QHCPKHFHSA-N 435.545 4.869 0 1 IJAF Cc1ccccc1[C@@H](C(=O)NC1CCN(C(=O)CCc2cccnc2)CC1)C1CCCCC1 28818701 CGPXBIDWYHMTGS-MHZLTWQESA-N 447.623 4.794 0 1 IJAF COc1cccc(C(=O)N(CCc2ccc(Cl)cc2)C2CCC3(CC2)OCCO3)c1 42922425 RANPWJKTEZRPDX-UHFFFAOYSA-N 429.944 4.719 0 1 IJAF CN(C(=O)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1)C1CCCCCC1 43063079 VZFUMZUWJFIKDW-UHFFFAOYSA-N 434.989 4.613 0 1 IJAF O=C(O)c1cn(Cc2ccc(-n3cnc(-c4ccccc4)c3)cc2)c2cccc(F)c2c1=O 45373669 GZTBTVOKHNCDLW-UHFFFAOYSA-N 439.446 4.740 0 1 IJAF O=S(=O)(NC[C@H](c1ccccc1)N1CCCCCC1)c1cc(Cl)cc(Cl)c1 64251713 ZIJBDKVFXXBXSL-HXUWFJFHSA-N 427.397 4.889 0 1 IJAF Cc1nc([C@](C)(CC(C)(C)C)NC(=O)c2cc(OCC(F)(F)F)c(C3CC3)cn2)no1 146313208 WBWCBPVTIJFNJL-FQEVSTJZSA-N 440.466 4.673 0 1 IJAF N[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(O)cc3F)n2)C1 168520765 JAIGOJJTHHSCML-OLZOCXBDSA-N 442.441 4.504 0 1 IJAF O=C(NCc1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)c1ncccn1 169710558 RMHGRLITGYCRHP-FQEVSTJZSA-N 444.516 4.722 0 1 IJAF O=C1COc2ccc(NC(=O)c3ccc(-c4ccccc4)c(CN4CCCCC4)c3)cc2N1 201760000 NFSPTVSYYPCGSA-UHFFFAOYSA-N 441.531 4.923 0 1 IJAF Clc1cnc2[nH]c([C@@H]3CCCNC3)cc2c1-c1cccc(NCC2CCOCC2)n1 220184762 DHQOLUOBJVSKAI-MRXNPFEDSA-N 425.964 4.584 0 1 IJAF C/C=C(/C)C(=O)O[C@H]1CC[C@]2(OC(=O)/C(C)=C\C)C(=O)c3occ(C)c3C[C@]2(C)[C@H]1C 238757493 RHRAPTVNWUYPNU-TUTMDTPLSA-N 428.525 4.889 0 1 IJAF CCN(CCCCCN1CC[C@H]2CCCC[C@H]2C1)S(=O)(=O)c1cccc2cccnc12 254102369 NFWYKNZYWPLWFU-GGAORHGYSA-N 443.657 4.928 0 1 IJAF Fc1ccc(CC2=C3c4cc5c(cc4CCN3Cc3c2ccc2c3OCO2)OCO5)cc1 473234816 AUHDQWZFIKVORG-UHFFFAOYSA-N 429.447 4.766 0 1 IJAF NC(=O)c1ccc2[nH]c(-c3c(NC(=O)c4ccccc4Cl)sc4c3CCC4)nc2c1 587030662 IIJUZIIOKGHWLS-UHFFFAOYSA-N 436.924 4.785 0 1 IJAF CCOC(=O)c1ccc2nc([C@@H](C)S/C=C3/NC(=O)c4c(sc(C)c4C)N3)[nH]c2c1 587030726 HPXMZSNOKLUTCW-DZZSIBQASA-N 442.566 4.867 0 1 IJAF Cc1nc([C@@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2cncnc2[nH]1 587119406 UMGXANHFMMMADZ-VIFPVBQESA-N 433.463 4.681 0 1 IJAF O=C(CCc1nc2cc(Br)c(Br)cc2[nH]1)Nc1cccc(F)c1 587163227 OEDBFXIFBWZHDK-UHFFFAOYSA-N 441.098 4.798 0 1 IJAF O=C1c2ccc(O)cc2O[C@@]2(CCCN(C(=O)c3ccccc3)C2)[C@@H]1c1ccc(F)cc1 587346540 RULOKNNWQLCVBI-ZEQKJWHPSA-N 431.463 4.565 0 1 IJAF CCOC(=O)c1sc(N)c([C@]2(c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)c1C 587410021 KJRBDIQESPZBRS-XMMPIXPASA-N 436.533 4.615 0 1 IJAF COc1cc2c3c(c1)O[C@@](C)(c1cc4c(Br)ccc(OC)c4o1)[C@@H](C2)C3=O 587417266 KQMRHEQDSZDNSK-YEJXKQKISA-N 429.266 4.875 0 1 IJAF COc1cc2c3c(c1)O[C@H](c1cc(Br)cc(OC(F)(F)F)c1O)[C@@H](C2)C3=O 587422702 QDYMSIQZXBQCMZ-BTDLBPIBSA-N 445.187 4.551 0 1 IJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(F)c(F)c1)C1CCNCC1 587557911 PUFILBIQMBNZAY-RCZVLFRGSA-N 437.442 4.527 0 1 IJAF C[C@H]1Cc2ccc(F)c(Br)c2C2(N1)[C@H]1CC[C@H]2CN(C(=O)OC(C)(C)C)C1 587773210 JWMUEIGFNNKUOL-QEJZJMRPSA-N 439.369 4.595 0 1 IJAF Cc1ccc([C@@]2(c3c[nH]c(C(=O)O)c3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587791290 LFIHYHAHTXZHPW-XMHCIUCPSA-N 443.316 4.749 0 1 IJAF Cc1ccc2c(c1)OC=C(/C=C\C(=O)O)[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587840207 WOIZRUBRQRLRBQ-QGDBZSNYSA-N 444.300 4.592 0 1 IJAF COc1ccc(OC)c([C@]2(CC(=O)C(F)(F)F)c3c(F)cccc3C[C@H]3CCCN32)c1 963098661 GWJVPMAGILIVJP-IVZQSRNASA-N 437.433 4.629 0 1 IJAF C[Si](C)(C)c1ccc([C@@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963180542 QBFXXTBINKBIHP-QAPCUYQASA-N 427.926 4.592 0 1 IJAF Cc1ccc(-n2nc(C)c([C@H]3N[C@H](C(=O)O)Cc4c3cnc3ccccc43)c2Cl)c(C)c1 963219015 CIFWUPPGFFFUQT-REWPJTCUSA-N 446.938 4.687 0 1 IJAF C[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(C5CCN(C)CC5)cn4)ncc3F)c21 1857566388 JOVKYDBJPWDSPA-MRXNPFEDSA-N 435.551 4.714 0 1 IJAF COc1cc2nc(C)nc(N[C@H](C)c3cccc(C)c3)c2cc1C1CCS(=O)(=O)CC1 1857569446 XYGORRKDJNOQKE-MRXNPFEDSA-N 439.581 4.721 0 1 IJAF COc1ccc(NC(=O)c2cc([C@H]3CCCCN3C(=O)C3CCCCC3)on2)c(C)c1 61897476 BVZNYNPCTQHQSK-OAQYLSRUSA-N 425.529 4.878 0 3 IJAF CCc1nc2c(OCc3ccccc3C(=O)OC)cccn2c1N(C)C(=O)c1cccs1 61907084 DDWAGXAVBSEHRM-UHFFFAOYSA-N 449.532 4.600 0 3 IJAF COC(=O)[C@H](NC(=O)c1cc(-c2ccccc2OC)nc2ccccc12)c1ccccc1 13762398 HGDYAOUYHUAAAG-XMMPIXPASA-N 426.472 4.555 0 1 IJAF O=C1CC(c2ccncc2)=NN1[C@H]1C[C@H](C(F)(F)F)Nc2c1cccc2C(F)(F)F 58520087 BUFFIBMYZIZXSJ-LSDHHAIUSA-N 428.336 4.525 0 1 IJAF COc1cc(Br)c(Cc2cc(OC)c(OC)cc2Br)cc1OC 84634490 OXXBLAGYPJUTSN-UHFFFAOYSA-N 446.135 4.837 0 1 IJAF CS(=O)(=O)c1ccc(-c2[nH]c(-c3ccc(S(C)(=O)=O)cc3)c3c2[C@@H]2CC[C@@H]3C2)cc1 100869616 VXEYXROSIMOFIS-IAGOWNOFSA-N 441.574 4.520 0 1 IJAF COc1ccccc1-n1nnc(-c2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)n1 299852725 WSVVREJKHFUOCD-UHFFFAOYSA-N 439.397 4.609 0 1 IJAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 299875311 CSWGCPXMFUPPDF-USFRTGHQSA-N 438.612 4.566 0 1 IJAF O=S(=O)(c1cc(-c2nc3ccnc(Cl)c3[nH]2)ccc1Cl)N1CCc2ccccc21 586955721 UJJRGPAAIKOEBO-UHFFFAOYSA-N 445.331 4.683 0 1 IJAF O=c1c(-c2nc3c(ccc4ncccc43)[nH]2)cc(Br)cn1Cc1ccccc1 587006376 MFXAHPJZBAADAP-UHFFFAOYSA-N 431.293 4.751 0 1 IJAF FC(F)(F)c1cc(CCc2nc3nc(Br)c[nH]c-3n2)cc(C(F)(F)F)c1 587110422 WALWGFINLRVCQF-UHFFFAOYSA-N 439.157 4.890 0 1 IJAF C[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587112242 DXIJQIQZFQNYIU-ZDUSSCGKSA-N 427.430 4.987 0 1 IJAF Nc1ccc(-c2ccc3nc([C@@H]4CCCN4C(=O)Nc4ccc(F)cc4)[nH]c3c2)cc1N 587166895 CZSYGYGSWRLRMZ-QFIPXVFZSA-N 430.487 4.902 0 1 IJAF CCCOc1cc2[nH]c(-c3ccc(NCC(=O)OCC)cc3)nc2cc1Br 587226607 BXZSWSHVYOYJKK-UHFFFAOYSA-N 432.318 4.756 0 1 IJAF Cc1oncc1C(=O)Nc1ccc(Cc2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cc1 587244898 OTUPZDVCOXBHPI-UHFFFAOYSA-N 436.471 4.933 0 1 IJAF 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4.687 0 1 IJAF Cc1cc2c(c(=O)o1)C=C1CC[C@H]([C@H](C)CNC(=O)c3ccnc4ccccc34)C[C@@H]1O2 84617574 RQFKRBKPSKBGGD-DLYSWHJUSA-N 430.504 4.507 0 1 IJAF OC[C@@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H]2CN(CCC(F)(F)F)CCCCN12 95876976 UUQMKBIMCFDWCV-ZRBLBEILSA-N 436.493 4.670 0 1 IJAF C=C(Br)C(=O)Nc1cccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c1 96905884 XVXSVROFTSIWHI-BOPFTXTBSA-N 443.322 4.770 0 1 IJAF CC(=O)NC[C@H](CCN1[C@@H]2CC[C@@H]1CC(n1c(C)nc3ccccc31)C2)c1ccccc1 102823376 IDAYNWXXFKJJNC-RBZQAINGSA-N 430.596 4.823 0 1 IJAF Cc1ccc(N2CCN(C(=O)/C=C/c3cn(-c4ccccc4)nc3-c3ccncc3)CC2)cc1 103176529 LQHCKHMSMAGNMV-FMIVXFBMSA-N 449.558 4.605 0 1 IJAF Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)[C@@H]1CCC[C@H](C2)N1 113219716 CEMKUBGZRHQMRM-XXBNENTESA-N 425.532 4.648 0 1 IJAF O=C(O)c1nc2ccccc2n([C@@H]2C[C@@H]3CCCC[C@H](C2)N3[C@@H]2C=CCCCCC2)c1=O 114764289 VHLVGONNKUQDOU-CGXNFDGLSA-N 435.568 4.932 0 1 IJAF CC(=O)Nc1ccccc1NC(=O)c1ccc(NC(=O)N2Cc3ccc(F)cc3C2)cc1 166302351 ZRXSSMCINMPTNY-UHFFFAOYSA-N 432.455 4.584 0 1 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