smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)/C1=C\c1ccc(CNS(=O)(=O)c2ccccc2)o1 ZINC000000658274 551514332 /nfs/dbraw/zinc/51/43/32/551514332.db2.gz MKYZVFFITITKBV-IWIPYMOSSA-N 0 0 522.579 3.640 50 10 KHCARN COC(=O)C1=C(C)N(CCc2ccc(OC)cc2)C(=O)/C1=C\c1ccc(CNS(=O)(=O)c2ccc(C)cc2)o1 ZINC000000658285 551514352 /nfs/dbraw/zinc/51/43/52/551514352.db2.gz YTORBKFSVZIGRO-YZSQISJMSA-N 0 0 550.633 3.990 50 10 KHCARN CN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(I)cc2)C(=O)NC1=S ZINC000000658450 551514545 /nfs/dbraw/zinc/51/45/45/551514545.db2.gz JGJCEANUFUENEP-OQLLNIDSSA-N 0 0 557.207 3.889 50 10 KHCARN COc1ccc(O)c([C@H]2Nc3ccc(Br)cc3C(=O)N2NC(=O)c2ccc3c(c2)OCO3)c1 ZINC000000668952 551518512 /nfs/dbraw/zinc/51/85/12/551518512.db2.gz VHOVVJSETBDMEB-NRFANRHFSA-N 0 0 512.316 3.804 50 10 KHCARN COc1ccc(O)c([C@@H]2Nc3ccc(Br)cc3C(=O)N2NC(=O)c2ccc3c(c2)OCO3)c1 ZINC000000668954 551518441 /nfs/dbraw/zinc/51/84/41/551518441.db2.gz VHOVVJSETBDMEB-OAQYLSRUSA-N 0 0 512.316 3.804 50 10 KHCARN CC(NCCN1CCN(C(=O)c2ccccc2)CC1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000000719685 551536080 /nfs/dbraw/zinc/53/60/80/551536080.db2.gz ZITLIDFQXOGZKH-HEHNFIMWSA-N 0 0 542.587 3.883 50 10 KHCARN COc1ccc(/C=C2\SC(N3CCN(C4=NC(=O)/C(=C/c5ccc(OC)cc5)S4)CC3)=NC2=O)cc1 ZINC000000839130 551547534 /nfs/dbraw/zinc/54/75/34/551547534.db2.gz VPUDXKWBIQYNHI-BMJUYKDLSA-N 0 0 520.636 3.962 50 10 KHCARN COc1cccc(/C=C2\SC(N3CCN(C4=NC(=O)/C(=C/c5cccc(OC)c5)S4)CC3)=NC2=O)c1 ZINC000000975562 551591040 /nfs/dbraw/zinc/59/10/40/551591040.db2.gz OWEWEJWZNJMOIM-BMJUYKDLSA-N 0 0 520.636 3.962 50 10 KHCARN COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1 ZINC000001009673 551596496 /nfs/dbraw/zinc/59/64/96/551596496.db2.gz RZDRJHMFFPJFEQ-HKWRFOASSA-N 0 0 508.625 3.723 50 10 KHCARN COc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)C1=O ZINC000001011310 551596809 /nfs/dbraw/zinc/59/68/09/551596809.db2.gz ONURFGGOQOWBJE-HKWRFOASSA-N 0 0 508.625 3.723 50 10 KHCARN COc1ccc(N2CCN(C(=O)CN(c3cc(Cl)c(Cl)cc3Cl)S(C)(=O)=O)CC2)cc1 ZINC000001078011 551605117 /nfs/dbraw/zinc/60/51/17/551605117.db2.gz UAMRFODILNDDRF-UHFFFAOYSA-N 0 0 506.839 3.770 50 10 KHCARN COc1cccc(/C=C2\SC(=S)N(CCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c1 ZINC000001209299 551625190 /nfs/dbraw/zinc/62/51/90/551625190.db2.gz PZQJQLZXQGTVEI-HKWRFOASSA-N 0 0 508.625 3.723 50 10 KHCARN CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(c3cccc(Cl)c3)CC2)SC1=S ZINC000001260320 551633622 /nfs/dbraw/zinc/63/36/22/551633622.db2.gz XDAZRQCRZULSGP-CYVLTUHYSA-N 0 0 512.060 3.896 50 10 KHCARN C[C@@H]1CN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cccc(S(=O)(=O)N(C)C)c3)S2)C[C@H](C)O1 ZINC000001275778 551635892 /nfs/dbraw/zinc/63/58/92/551635892.db2.gz YFUVGIFMSIQAEH-YMNHORQBSA-N 0 0 551.694 3.869 50 10 KHCARN CCN(CC)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(N3CCOCC3)=NC2=O)c1 ZINC000001279196 1066879814 /nfs/dbraw/zinc/87/98/14/1066879814.db2.gz WKCVICSWWUAUAE-HKOYGPOVSA-N 0 0 551.694 3.872 50 10 KHCARN Cc1ccc2nc(N3CCN(c4cccc(Cl)c4)CC3)c(/C=C3\SC(=S)N(C)C3=O)c(=O)n2c1 ZINC000001287986 551636969 /nfs/dbraw/zinc/63/69/69/551636969.db2.gz DPMZFHMIJWSKBW-UYRXBGFRSA-N 0 0 512.060 3.814 50 10 KHCARN CCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCN(c3ccc(OC)cc3)CC2)SC1=S ZINC000001294937 551637304 /nfs/dbraw/zinc/63/73/04/551637304.db2.gz JNVHZOUZCIVGOR-QNGOZBTKSA-N 0 0 521.668 3.559 50 10 KHCARN CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)cc(I)c1O ZINC000001416631 551666556 /nfs/dbraw/zinc/66/65/56/551666556.db2.gz DAXVLOBHOJHTNO-XNTDXEJSSA-N 0 0 526.377 3.942 50 10 KHCARN COC(=O)COc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1Br ZINC000001416647 551666678 /nfs/dbraw/zinc/66/66/78/551666678.db2.gz OONNNCJDJUYHRR-MHWRWJLKSA-N 0 0 507.387 3.547 50 10 KHCARN CC(C)CN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(c3ccccc3)CC2)SC1=S ZINC000001449942 551674938 /nfs/dbraw/zinc/67/49/38/551674938.db2.gz QWHFMHXRTHRICK-PGMHBOJBSA-N 0 0 505.669 3.878 50 10 KHCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(N3CCN(c4ccccc4)CC3)nc12 ZINC000001450033 551674862 /nfs/dbraw/zinc/67/48/62/551674862.db2.gz SPLWJJDQBUUVRK-PGMHBOJBSA-N 0 0 505.669 3.939 50 10 KHCARN CCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCN(c3ccccc3)CC2)SC1=S ZINC000001450034 551674950 /nfs/dbraw/zinc/67/49/50/551674950.db2.gz KLIFBTDVMGZMMK-FXBPSFAMSA-N 0 0 505.669 3.941 50 10 KHCARN CCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCN(c3ccccc3)CC2)SC1=S ZINC000001450271 551675227 /nfs/dbraw/zinc/67/52/27/551675227.db2.gz MDLUDGCHJNZOGQ-PGMHBOJBSA-N 0 0 505.669 3.941 50 10 KHCARN CCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCN(c3ccccc3F)CC2)SC1=S ZINC000001451377 551675622 /nfs/dbraw/zinc/67/56/22/551675622.db2.gz JNQIDJKQOAZLSC-HKWRFOASSA-N 0 0 509.632 3.690 50 10 KHCARN CCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(c3ccccc3F)CC2)SC1=S ZINC000001451379 551675555 /nfs/dbraw/zinc/67/55/55/551675555.db2.gz MEUUZNBUUJYCPO-SILNSSARSA-N 0 0 509.632 3.771 50 10 KHCARN CC(C)N1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(c3ccccc3F)CC2)SC1=S ZINC000001451381 551675624 /nfs/dbraw/zinc/67/56/24/551675624.db2.gz RUGYYEHGWKBICL-HKWRFOASSA-N 0 0 509.632 3.770 50 10 KHCARN CCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCN(c3ccccc3F)CC2)SC1=S ZINC000001451393 551675991 /nfs/dbraw/zinc/67/59/91/551675991.db2.gz JIODCCTYNQGEAJ-ZHZULCJRSA-N 0 0 509.632 3.690 50 10 KHCARN CN1C(=O)C(=Cc2ccc(O[C@H](NC(=O)c3ccccc3)C(Cl)(Cl)Cl)cc2)C(=O)N(C)C1=O ZINC000001464487 551679635 /nfs/dbraw/zinc/67/96/35/551679635.db2.gz PURCMBSBIWYRPE-FQEVSTJZSA-N 0 0 510.761 3.626 50 10 KHCARN CN1C(=O)C(=Cc2ccc(O[C@@H](NC(=O)c3ccccc3)C(Cl)(Cl)Cl)cc2)C(=O)N(C)C1=O ZINC000001464488 551679608 /nfs/dbraw/zinc/67/96/08/551679608.db2.gz PURCMBSBIWYRPE-HXUWFJFHSA-N 0 0 510.761 3.626 50 10 KHCARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(N3CCN(C)CC3)nc12 ZINC000001464561 551679647 /nfs/dbraw/zinc/67/96/47/551679647.db2.gz CNLGHFTWBXQFRL-SAGAUJLNSA-N 0 0 505.669 3.717 50 10 KHCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(N3CCN(C)CC3)nc12 ZINC000001464562 551679969 /nfs/dbraw/zinc/67/99/69/551679969.db2.gz CNLGHFTWBXQFRL-RWZYYMRUSA-N 0 0 505.669 3.717 50 10 KHCARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N([C@H](C)c4ccccc4)C3=O)c(N3CCN(C)CC3)nc12 ZINC000001464563 551680012 /nfs/dbraw/zinc/68/00/12/551680012.db2.gz CNLGHFTWBXQFRL-WKSXIXGESA-N 0 0 505.669 3.717 50 10 KHCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@H](C)c4ccccc4)C3=O)c(N3CCN(C)CC3)nc12 ZINC000001464564 551680006 /nfs/dbraw/zinc/68/00/06/551680006.db2.gz CNLGHFTWBXQFRL-TVJQZGFISA-N 0 0 505.669 3.717 50 10 KHCARN O=C1/C(=C\c2c(=O)n3ccccc3nc2N2CCCCC2)SC(=S)N1Cc1ccc2c(c1)OCO2 ZINC000001474214 551680729 /nfs/dbraw/zinc/68/07/29/551680729.db2.gz SLHMTPMAAJMFFP-DEDYPNTBSA-N 0 0 506.609 3.815 50 10 KHCARN O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CCCCC2)SC(=S)N1Cc1ccc2c(c1)OCO2 ZINC000001474215 551680757 /nfs/dbraw/zinc/68/07/57/551680757.db2.gz SLHMTPMAAJMFFP-MOSHPQCFSA-N 0 0 506.609 3.815 50 10 KHCARN CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N([C@H](C)CC)C2=O)CC1 ZINC000001480707 551681872 /nfs/dbraw/zinc/68/18/72/551681872.db2.gz SETRTPVYLIDGGF-BAACNHRGSA-N 0 0 514.673 3.782 50 10 KHCARN CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N([C@@H](C)CC)C2=O)CC1 ZINC000001480709 551681947 /nfs/dbraw/zinc/68/19/47/551681947.db2.gz SETRTPVYLIDGGF-UYPHOHSBSA-N 0 0 514.673 3.782 50 10 KHCARN COc1ccc(N2CCN(c3nc4ccccn4c(=O)c3/C=C3\SC(=S)N(C(C)C)C3=O)CC2)cc1 ZINC000001481300 551682351 /nfs/dbraw/zinc/68/23/51/551682351.db2.gz BLSZQEMCLIPMAO-PGMHBOJBSA-N 0 0 521.668 3.639 50 10 KHCARN CCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccc(C(=O)OCC)cc3)C2=O)SC1=S ZINC000001744260 551691813 /nfs/dbraw/zinc/69/18/13/551691813.db2.gz HBVSJJASGJZRJA-MRCUWXFGSA-N 0 0 509.609 3.830 50 10 KHCARN COc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3sc4c(c3C(N)=O)CCCC4)C2=O)cc1OC ZINC000001746952 551692120 /nfs/dbraw/zinc/69/21/20/551692120.db2.gz LSQXVPKDDMJQAO-LICLKQGHSA-N 0 0 517.654 3.583 50 10 KHCARN COc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1=O ZINC000001781292 551698341 /nfs/dbraw/zinc/69/83/41/551698341.db2.gz WUNKOYZOGUELKQ-ATVHPVEESA-N 0 0 501.655 3.964 50 10 KHCARN CCOC(=O)c1ccc(NC(=O)CN2c3ccccc3/C(=C3/SC(=S)N(C(C)C)C3=O)C2=O)cc1 ZINC000001795441 551702346 /nfs/dbraw/zinc/70/23/46/551702346.db2.gz SHJBJYYLZWZFHY-MRCUWXFGSA-N 0 0 509.609 3.828 50 10 KHCARN COc1cc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc(OC)c1OC ZINC000001798864 551703134 /nfs/dbraw/zinc/70/31/34/551703134.db2.gz BSRDOFBBGZECRV-GRSHGNNSSA-N 0 0 502.570 3.671 50 10 KHCARN COCCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3cccc(Cl)c3)C2=O)SC1=S ZINC000001803777 551704142 /nfs/dbraw/zinc/70/41/42/551704142.db2.gz XFSLJGWHIRLFSJ-VXPUYCOJSA-N 0 0 502.017 3.933 50 10 KHCARN O=C(CN1C(=O)C[C@@H](N2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)C1=O)Nc1ccc(Cl)cc1 ZINC000001804915 551704351 /nfs/dbraw/zinc/70/43/51/551704351.db2.gz YCQWGITXBUWKTP-VJWVTMRQSA-N 0 0 512.012 3.864 50 10 KHCARN COCCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccc(Cl)cc3)C2=O)SC1=S ZINC000001809818 551705459 /nfs/dbraw/zinc/70/54/59/551705459.db2.gz IQFNFTYABSDVHB-VXPUYCOJSA-N 0 0 502.017 3.933 50 10 KHCARN Cc1c(N2C(=O)/C(=C/c3ccc(-c4ccc(S(N)(=O)=O)cc4)o3)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000001866618 551718207 /nfs/dbraw/zinc/71/82/07/551718207.db2.gz DHMTYCYPRHGWQO-STZFKDTASA-N 0 0 552.659 3.798 50 10 KHCARN COCCN1C(=O)/C(=C2/c3ccccc3N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)SC1=S ZINC000001867614 551718414 /nfs/dbraw/zinc/71/84/14/551718414.db2.gz PCPBTIFTVNIILJ-VHEBQXMUSA-N 0 0 521.542 3.909 50 10 KHCARN COCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)SC1=S ZINC000001867615 551718407 /nfs/dbraw/zinc/71/84/07/551718407.db2.gz PCPBTIFTVNIILJ-HNENSFHCSA-N 0 0 521.542 3.909 50 10 KHCARN Cc1c(N2C(=O)/C(=C3\C(=O)Nc4ccc(Br)cc43)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000001907909 551732977 /nfs/dbraw/zinc/73/29/77/551732977.db2.gz WTDBGBVBRCQOKU-FBMGVBCBSA-N 0 0 527.425 3.975 50 10 KHCARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3O)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1 ZINC000002049425 551737278 /nfs/dbraw/zinc/73/72/78/551737278.db2.gz NPRGGSHQANOTBO-QTTRZTASSA-N 0 0 565.692 3.757 50 10 KHCARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3O)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1 ZINC000002049427 551737255 /nfs/dbraw/zinc/73/72/55/551737255.db2.gz NPRGGSHQANOTBO-QPJBPQEWSA-N 0 0 565.692 3.757 50 10 KHCARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000002055755 551739700 /nfs/dbraw/zinc/73/97/00/551739700.db2.gz ZAULZFKXBQTSRP-NQCZSQBNSA-N 0 0 518.683 3.711 50 10 KHCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000002055756 551739864 /nfs/dbraw/zinc/73/98/64/551739864.db2.gz ZAULZFKXBQTSRP-OKGRRGNVSA-N 0 0 518.683 3.711 50 10 KHCARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000002055757 551739851 /nfs/dbraw/zinc/73/98/51/551739851.db2.gz ZAULZFKXBQTSRP-INZJWMLVSA-N 0 0 518.683 3.711 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/nfs/dbraw/zinc/75/49/85/553754985.db2.gz VIJRKWAYHPZQSF-AOMYKUFJSA-N 0 0 506.628 3.738 50 10 KHCARN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C ZINC000023242878 553771747 /nfs/dbraw/zinc/77/17/47/553771747.db2.gz UJDVNUWDFPUPAK-UHFFFAOYSA-N 0 0 526.561 3.853 50 10 KHCARN COc1ccccc1/C=C1/SC(=S)N(CCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)C1=O ZINC000023634614 553787575 /nfs/dbraw/zinc/78/75/75/553787575.db2.gz ONURFGGOQOWBJE-HMMYKYKNSA-N 0 0 508.625 3.723 50 10 KHCARN COc1ccc(N2CCN(C(=O)Nc3snnc3C(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1 ZINC000025183982 553805789 /nfs/dbraw/zinc/80/57/89/553805789.db2.gz PBRFLWZKKOTEEV-UHFFFAOYSA-N 0 0 520.659 3.996 50 10 KHCARN O=C(COC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)Nc1ccccc1Br ZINC000025389984 553806993 /nfs/dbraw/zinc/80/69/93/553806993.db2.gz JGDYOHWJPKRLSN-UHFFFAOYSA-N 0 0 509.268 3.928 50 10 KHCARN O=C(COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)Nc1cccc(I)c1 ZINC000025393750 553807887 /nfs/dbraw/zinc/80/78/87/553807887.db2.gz 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YSBMCSOEGXPICE-RXWSAZGZSA-N 0 0 508.625 3.695 50 10 KHCARN COc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c1 ZINC000027023101 553824337 /nfs/dbraw/zinc/82/43/37/553824337.db2.gz CKEYGXSNCUOZMS-UOIFGXKSSA-N 0 0 511.650 3.936 50 10 KHCARN COc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c1 ZINC000027023104 553824346 /nfs/dbraw/zinc/82/43/46/553824346.db2.gz CKEYGXSNCUOZMS-IAFWPLRWSA-N 0 0 511.650 3.936 50 10 KHCARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1OC(C)C ZINC000027551387 553834400 /nfs/dbraw/zinc/83/44/00/553834400.db2.gz NSIBPFQXKFSBEN-OWXSRONMSA-N 0 0 505.640 3.652 50 10 KHCARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccccc1OC(C)C ZINC000027551388 553834334 /nfs/dbraw/zinc/83/43/34/553834334.db2.gz NSIBPFQXKFSBEN-ZMIGGIFCSA-N 0 0 505.640 3.652 50 10 KHCARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4cc(C)ccc4n3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000028627770 553843049 /nfs/dbraw/zinc/84/30/49/553843049.db2.gz NUXLLOLITFSSKL-MKWGYRPRSA-N 0 0 512.635 3.721 50 10 KHCARN O=C(c1ccco1)N1CCN(c2cc(N3CCN(c4ncccn4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)CC1 ZINC000029749461 553852186 /nfs/dbraw/zinc/85/21/86/553852186.db2.gz OCAYGWZGGKGMKN-UHFFFAOYSA-N 0 0 561.602 3.711 50 10 KHCARN O=C(c1ccco1)N1CCN(c2cc(N3CCC4(CC3)OCCO4)c3noc4c3c2C(=O)c2ccccc2-4)CC1 ZINC000029749483 553852273 /nfs/dbraw/zinc/85/22/73/553852273.db2.gz VQSNDQFIULHKEE-UHFFFAOYSA-N 0 0 540.576 3.938 50 10 KHCARN Cc1c(C(=O)Nc2ccc3c(c2)OCCO3)sc2nc3n(c(=O)c12)N=C(c1ccc(O)c(O)c1)CS3 ZINC000029749737 553852480 /nfs/dbraw/zinc/85/24/80/553852480.db2.gz GGUNMLHUIGCALE-UHFFFAOYSA-N 0 0 522.564 3.559 50 10 KHCARN CCCCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2C)s/c1=C1\C(C)=NN(c2ccccc2)C1=O ZINC000030726591 553855643 /nfs/dbraw/zinc/85/56/43/553855643.db2.gz UWFHMSHDOLMFBH-AERNQAQFSA-N 0 0 506.653 3.600 50 10 KHCARN COC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)/C1=C\c1ccc(CNS(=O)(=O)c2ccccc2)o1 ZINC000032193829 553866933 /nfs/dbraw/zinc/86/69/33/553866933.db2.gz MKYZVFFITITKBV-BUVRLJJBSA-N 0 0 522.579 3.640 50 10 KHCARN Cc1ccc2nc(NCCn3ccnc3)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(=O)n2c1 ZINC000032609549 553869905 /nfs/dbraw/zinc/86/99/05/553869905.db2.gz BBHOKSOGHUPNCV-MOSHPQCFSA-N 0 0 502.625 3.713 50 10 KHCARN CCC(=O)Nc1ccc([C@@H](C)NC(=O)c2cc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)cc1 ZINC000032914597 553876200 /nfs/dbraw/zinc/87/62/00/553876200.db2.gz BFNYHGROLTWNBK-OAHLLOKOSA-N 0 0 512.544 3.941 50 10 KHCARN CCC(=O)Nc1ccc([C@H](C)NC(=O)c2cc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)cc1 ZINC000032914598 553876108 /nfs/dbraw/zinc/87/61/08/553876108.db2.gz BFNYHGROLTWNBK-HNNXBMFYSA-N 0 0 512.544 3.941 50 10 KHCARN CN(Cc1ccc(Br)o1)C(=O)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000032914749 553876470 /nfs/dbraw/zinc/87/64/70/553876470.db2.gz NHFMIEFMWCNFDI-UHFFFAOYSA-N 0 0 510.322 3.729 50 10 KHCARN CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(=O)(=O)C(C)C)o2)cc1 ZINC000032961250 553882278 /nfs/dbraw/zinc/88/22/78/553882278.db2.gz XJBBDZHYBYCIMC-FWPSJRISSA-N 0 0 500.558 3.523 50 10 KHCARN CCOC(=O)c1cccc(-c2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(=O)(=O)C(C)C)o2)c1 ZINC000032961262 553882376 /nfs/dbraw/zinc/88/23/76/553882376.db2.gz PCBRFGKEQFMOLQ-FWPSJRISSA-N 0 0 500.558 3.523 50 10 KHCARN CN(C)c1ccc(CNC(=O)[C@@H]2CCCN(c3ccc4cc(S(=O)(=O)N5CCCC5)ccc4n3)C2)cc1 ZINC000032975410 553883934 /nfs/dbraw/zinc/88/39/34/553883934.db2.gz PNCFVURNZRXHDL-HSZRJFAPSA-N 0 0 521.687 3.618 50 10 KHCARN CN(C)c1ccc(CNC(=O)[C@H]2CCCN(c3ccc4cc(S(=O)(=O)N5CCCC5)ccc4n3)C2)cc1 ZINC000032975413 553883949 /nfs/dbraw/zinc/88/39/49/553883949.db2.gz PNCFVURNZRXHDL-QHCPKHFHSA-N 0 0 521.687 3.618 50 10 KHCARN COc1cc(/C=C2\SC(=S)N(CC(=O)Nc3nnc(CC(C)C)s3)C2=O)cc(OC)c1OC ZINC000033145646 553911358 /nfs/dbraw/zinc/91/13/58/553911358.db2.gz YZVYBEHWLWWGGY-DHDCSXOGSA-N 0 0 508.647 3.602 50 10 KHCARN CCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCN(c3cccc(Cl)c3)CC2)SC1=S ZINC000033248661 553911768 /nfs/dbraw/zinc/91/17/68/553911768.db2.gz XDAZRQCRZULSGP-XDJHFCHBSA-N 0 0 512.060 3.896 50 10 KHCARN Cc1nn(CCCC(=O)NCc2ccc(N(C)C)cc2)c(=O)c2c1nn(-c1ccccc1)c2-n1cccc1 ZINC000033261402 553916187 /nfs/dbraw/zinc/91/61/87/553916187.db2.gz AAQUCZBWFDFJRH-UHFFFAOYSA-N 0 0 509.614 3.844 50 10 KHCARN Cc1ccc2nc(N3CCN(c4cccc(Cl)c4)CC3)c(/C=C3/SC(=S)N(C)C3=O)c(=O)n2c1 ZINC000033333240 553921635 /nfs/dbraw/zinc/92/16/35/553921635.db2.gz DPMZFHMIJWSKBW-CPNJWEJPSA-N 0 0 512.060 3.814 50 10 KHCARN COC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)o1 ZINC000033353618 553926230 /nfs/dbraw/zinc/92/62/30/553926230.db2.gz MJMVWGYFFGWMAZ-MTJSOVHGSA-N 0 0 561.410 3.986 50 10 KHCARN CCOC(=O)c1ccc(N2N=C(C(F)(F)F)/C(=C/c3cccn3-c3ccc(S(N)(=O)=O)cc3)C2=O)cc1 ZINC000033355643 553935690 /nfs/dbraw/zinc/93/56/90/553935690.db2.gz UWFBBPJDKXCKEQ-ZHZULCJRSA-N 0 0 532.500 3.650 50 10 KHCARN CCOc1cc(/C=C2/C(=N)N3C(SC)=NSC3=NC2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000033356301 553940283 /nfs/dbraw/zinc/94/02/83/553940283.db2.gz PSKAYONYVKJPJZ-CCPUYDQRSA-N 0 0 547.596 3.701 50 10 KHCARN COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc(Cl)c1OCc1ccccc1F ZINC000033356302 553940331 /nfs/dbraw/zinc/94/03/31/553940331.db2.gz OHWZUKOZOCCKKU-CPIBVZOHSA-N 0 0 522.967 3.688 50 10 KHCARN CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OCc4ccccc4F)c(Br)c3)C(=N)N21 ZINC000033356305 553940289 /nfs/dbraw/zinc/94/02/89/553940289.db2.gz UIHNSTZRYHQUJP-JXFDPVBFSA-N 0 0 537.392 3.788 50 10 KHCARN CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3c(C)n(Cc4ccc5c(c4)OCO5)c4ccccc34)C(=N)N21 ZINC000033356306 553940326 /nfs/dbraw/zinc/94/03/26/553940326.db2.gz BBQGKLAFPMGJJY-XYSYLGEOSA-N 0 0 535.607 3.738 50 10 KHCARN CC(C)CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccco4)c(Cl)c3)C(=N)N21 ZINC000033356308 553940298 /nfs/dbraw/zinc/94/02/98/553940298.db2.gz IDTYWMWCDJSVDN-JXFDPVBFSA-N 0 0 520.976 3.800 50 10 KHCARN COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCc1ccc(Br)cc1 ZINC000033356309 553940271 /nfs/dbraw/zinc/94/02/71/553940271.db2.gz YJLLGSODEXRVHE-MRDWGVERSA-N 0 0 549.428 3.658 50 10 KHCARN COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OC(=O)c1ccc(C(C)(C)C)cc1 ZINC000033356310 553940264 /nfs/dbraw/zinc/94/02/64/553940264.db2.gz AXYVYJJZKBIDFP-QOOLADICSA-N 0 0 540.623 3.833 50 10 KHCARN CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(OCc4ccc5c(c4)OCO5)c(Cl)c3)C2=N)S1 ZINC000033356314 553940263 /nfs/dbraw/zinc/94/02/63/553940263.db2.gz PJEALGDDKPCCEX-XCHRNCODSA-N 0 0 532.987 3.659 50 10 KHCARN COc1cc(/C=C2\C(=N)N3N=C(S(=O)(=O)CC(C)C)SC3=NC2=O)ccc1OC(=O)c1ccc(F)cc1 ZINC000033356315 553940314 /nfs/dbraw/zinc/94/03/14/553940314.db2.gz LFGOMQHMYBOSHF-PELVVCESSA-N 0 0 544.586 3.701 50 10 KHCARN Cc1nn2c(nc(COc3ccc(/C=C4\C(=N)N5N=C(Cc6ccccc6)SC5=NC4=O)cc3)cc2=O)s1 ZINC000033356547 553942268 /nfs/dbraw/zinc/94/22/68/553942268.db2.gz YUZQCABDZKTPQD-QSVRQFOGSA-N 0 0 541.618 3.900 50 10 KHCARN COc1ccc(N2CC[NH+](CCCNC(=O)CCCn3c(=O)c4cc(Br)ccc4[n-]c3=S)CC2)cc1 ZINC000033357832 553951142 /nfs/dbraw/zinc/95/11/42/553951142.db2.gz OUADHFXGFHMJLQ-UHFFFAOYSA-N 0 0 574.545 3.565 50 10 KHCARN COc1ccc(CCNC(=O)CCn2c(=O)c3ccccc3nc2SCC(=O)c2ccc(O)c(O)c2)cc1OC ZINC000033357846 553951350 /nfs/dbraw/zinc/95/13/50/553951350.db2.gz PMVAAGVDCWCIMV-UHFFFAOYSA-N 0 0 563.632 3.549 50 10 KHCARN COc1ccc(N2CCN(C(=O)CSc3nc4n[nH]cc4c(=O)n3-c3ccc(Cl)cc3Cl)CC2)cc1 ZINC000033358177 553953423 /nfs/dbraw/zinc/95/34/23/553953423.db2.gz ROYOSFYIGLKZEA-UHFFFAOYSA-N 0 0 545.452 3.865 50 10 KHCARN COc1ccc(N2CCN(C(=O)CSc3nc4n[nH]cc4c(=O)n3-c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000033358178 553953297 /nfs/dbraw/zinc/95/32/97/553953297.db2.gz OWIHDAMKMMTROJ-UHFFFAOYSA-N 0 0 544.559 3.577 50 10 KHCARN CCn1c(=O)c(=C2Sc3ccc(OC)cc3N2C)sc1=C1C(=O)N(c2ccccc2)N=C1Nc1ccccc1 ZINC000033358267 553954238 /nfs/dbraw/zinc/95/42/38/553954238.db2.gz QQRRRKURJQHHJY-ABHBNJMISA-N 0 0 555.685 3.869 50 10 KHCARN CCCCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2C)s/c1=C1\C(C)=NN(C2CCCCC2)C1=O ZINC000033689140 553968263 /nfs/dbraw/zinc/96/82/63/553968263.db2.gz IUBMPGWPOSOPBO-AERNQAQFSA-N 0 0 512.701 3.728 50 10 KHCARN COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCN(c2ccc(OC)cc2)[C@H](C)C1 ZINC000033916531 553976527 /nfs/dbraw/zinc/97/65/27/553976527.db2.gz QRQZGETZEPHMNF-OAHLLOKOSA-N 0 0 515.408 3.875 50 10 KHCARN C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)cc2)C[C@H](C)O1 ZINC000035112699 554035097 /nfs/dbraw/zinc/03/50/97/554035097.db2.gz GUHKNRDSYQOXIX-CALCHBBNSA-N 0 0 504.564 3.512 50 10 KHCARN C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)cc2)C[C@H](C)O1 ZINC000035112702 554034984 /nfs/dbraw/zinc/03/49/84/554034984.db2.gz GUHKNRDSYQOXIX-IRXDYDNUSA-N 0 0 504.564 3.512 50 10 KHCARN C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)cc2)C[C@@H](C)O1 ZINC000035112705 554034991 /nfs/dbraw/zinc/03/49/91/554034991.db2.gz GUHKNRDSYQOXIX-IAGOWNOFSA-N 0 0 504.564 3.512 50 10 KHCARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccco4)C3=O)c(NCCCn3ccnc3)nc12 ZINC000035190343 554041369 /nfs/dbraw/zinc/04/13/69/554041369.db2.gz MTUWHRAEMSXLLB-CPNJWEJPSA-N 0 0 506.613 3.696 50 10 KHCARN COc1ccc(N2CCN(C(=O)c3nnn(-c4ccccc4)c3CSc3nc(C)cc(C)n3)CC2)cc1 ZINC000035590694 554061543 /nfs/dbraw/zinc/06/15/43/554061543.db2.gz ZJWKVNXJNAJUCC-UHFFFAOYSA-N 0 0 515.643 3.937 50 10 KHCARN CN1C[C@H](c2ccccn2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)N(C)c1ccc(F)cc12 ZINC000035808492 554077192 /nfs/dbraw/zinc/07/71/92/554077192.db2.gz MJWMREKMZDUMNW-YWWLGCSWSA-N 0 0 508.600 3.514 50 10 KHCARN CN1C[C@@H](c2ccccn2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)N(C)c1ccc(F)cc12 ZINC000035808494 554077096 /nfs/dbraw/zinc/07/70/96/554077096.db2.gz MJWMREKMZDUMNW-WDNCENIBSA-N 0 0 508.600 3.514 50 10 KHCARN CN1C[C@H](c2ccncc2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)N(C)c1ccc(F)cc12 ZINC000035808724 554077174 /nfs/dbraw/zinc/07/71/74/554077174.db2.gz PXQRJQIMERHEPB-NGXZDTIWSA-N 0 0 508.600 3.514 50 10 KHCARN CN1C[C@@H](c2ccncc2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)N(C)c1ccc(F)cc12 ZINC000035808726 554077244 /nfs/dbraw/zinc/07/72/44/554077244.db2.gz PXQRJQIMERHEPB-LQGLAIQGSA-N 0 0 508.600 3.514 50 10 KHCARN CN1C[C@H](c2cccnc2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)N(C)c1ccc(F)cc12 ZINC000035828100 554079039 /nfs/dbraw/zinc/07/90/39/554079039.db2.gz QPDKHCINUNUSBH-NGXZDTIWSA-N 0 0 508.600 3.514 50 10 KHCARN CN1C[C@@H](c2cccnc2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)N(C)c1ccc(F)cc12 ZINC000035828101 554079022 /nfs/dbraw/zinc/07/90/22/554079022.db2.gz QPDKHCINUNUSBH-LQGLAIQGSA-N 0 0 508.600 3.514 50 10 KHCARN CN1C[C@H](c2ccncc2)[C@@]2(SC(=S)N(Cc3ccccc3)C2=O)[C@@]12c1cc(F)ccc1N(C)C2=O ZINC000035828113 554079091 /nfs/dbraw/zinc/07/90/91/554079091.db2.gz PQXYMPXKSMRAQF-AIGMYPEUSA-N 0 0 518.639 3.921 50 10 KHCARN CN1C[C@@H](c2ccncc2)[C@@]2(SC(=S)N(Cc3ccccc3)C2=O)[C@@]12c1cc(F)ccc1N(C)C2=O ZINC000035828114 554079077 /nfs/dbraw/zinc/07/90/77/554079077.db2.gz PQXYMPXKSMRAQF-PUUVEUEGSA-N 0 0 518.639 3.921 50 10 KHCARN CN1C[C@H](c2cccnc2)[C@@]2(SC(=S)N(Cc3ccccc3)C2=O)[C@@]12c1cc(F)ccc1N(C)C2=O ZINC000035883657 554088221 /nfs/dbraw/zinc/08/82/21/554088221.db2.gz QRDCMAVLQDFTAH-AIGMYPEUSA-N 0 0 518.639 3.921 50 10 KHCARN CN1C[C@@H](c2cccnc2)[C@@]2(SC(=S)N(Cc3ccccc3)C2=O)[C@@]12c1cc(F)ccc1N(C)C2=O ZINC000035883660 554088247 /nfs/dbraw/zinc/08/82/47/554088247.db2.gz QRDCMAVLQDFTAH-PUUVEUEGSA-N 0 0 518.639 3.921 50 10 KHCARN Cc1ccc([C@@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2cccs2)cc1 ZINC000035960445 554108374 /nfs/dbraw/zinc/10/83/74/554108374.db2.gz RHDRABXFLGAXBB-VWLOTQADSA-N 0 0 519.671 3.547 50 10 KHCARN Cc1ccc([C@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2cccs2)cc1 ZINC000035960446 554108358 /nfs/dbraw/zinc/10/83/58/554108358.db2.gz RHDRABXFLGAXBB-RUZDIDTESA-N 0 0 519.671 3.547 50 10 KHCARN Cc1ccc([C@@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2ccccc2F)cc1 ZINC000035960453 554108362 /nfs/dbraw/zinc/10/83/62/554108362.db2.gz LNCUAXGHSNVNDI-NDEPHWFRSA-N 0 0 531.632 3.625 50 10 KHCARN Cc1ccc([C@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2ccccc2F)cc1 ZINC000035960454 554108335 /nfs/dbraw/zinc/10/83/35/554108335.db2.gz LNCUAXGHSNVNDI-MUUNZHRXSA-N 0 0 531.632 3.625 50 10 KHCARN Cc1ccc([C@@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2cccc(F)c2)cc1 ZINC000035960457 554108360 /nfs/dbraw/zinc/10/83/60/554108360.db2.gz LXMYCJKUGNGIKB-NDEPHWFRSA-N 0 0 531.632 3.625 50 10 KHCARN Cc1ccc([C@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2cccc(F)c2)cc1 ZINC000035960458 554108329 /nfs/dbraw/zinc/10/83/29/554108329.db2.gz LXMYCJKUGNGIKB-MUUNZHRXSA-N 0 0 531.632 3.625 50 10 KHCARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccccc1OC)C(=O)c1ccc(OC)cc1 ZINC000035962399 554110887 /nfs/dbraw/zinc/11/08/87/554110887.db2.gz MUKJOVJSEKDNDF-VWLOTQADSA-N 0 0 504.587 3.509 50 10 KHCARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccccc1OC)C(=O)c1ccc(OC)cc1 ZINC000035962402 554110875 /nfs/dbraw/zinc/11/08/75/554110875.db2.gz MUKJOVJSEKDNDF-RUZDIDTESA-N 0 0 504.587 3.509 50 10 KHCARN Cn1cccc1C1=NN(C(=O)CN(CCN2CCOCC2)C(=O)CC(C)(C)C)[C@H](c2ccc(Cl)cc2)C1 ZINC000035962880 554111021 /nfs/dbraw/zinc/11/10/21/554111021.db2.gz MDJOXRQFJBINLL-VWLOTQADSA-N 0 0 528.097 3.953 50 10 KHCARN Cn1cccc1C1=NN(C(=O)CN(CCN2CCOCC2)C(=O)CC(C)(C)C)[C@@H](c2ccc(Cl)cc2)C1 ZINC000035962882 554111092 /nfs/dbraw/zinc/11/10/92/554111092.db2.gz MDJOXRQFJBINLL-RUZDIDTESA-N 0 0 528.097 3.953 50 10 KHCARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc(OC)cc1)C(=O)c1ccc(OC)cc1 ZINC000035963626 554112077 /nfs/dbraw/zinc/11/20/77/554112077.db2.gz QVNIXKPFRJNNOY-SANMLTNESA-N 0 0 504.587 3.509 50 10 KHCARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc(OC)cc1)C(=O)c1ccc(OC)cc1 ZINC000035963628 554112053 /nfs/dbraw/zinc/11/20/53/554112053.db2.gz QVNIXKPFRJNNOY-AREMUKBSSA-N 0 0 504.587 3.509 50 10 KHCARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@H]1c1cc(OC)ccc1OC)C(=O)c1cccs1 ZINC000035963744 554111993 /nfs/dbraw/zinc/11/19/93/554111993.db2.gz BKQAMXHMMLCVGE-QFIPXVFZSA-N 0 0 510.616 3.570 50 10 KHCARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1cc(OC)ccc1OC)C(=O)c1cccs1 ZINC000035963746 554111986 /nfs/dbraw/zinc/11/19/86/554111986.db2.gz BKQAMXHMMLCVGE-JOCHJYFZSA-N 0 0 510.616 3.570 50 10 KHCARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@H]1c1cc(OC)ccc1OC)C(=O)c1ccccc1F ZINC000035963762 554112030 /nfs/dbraw/zinc/11/20/30/554112030.db2.gz ULTWXCXTTCTIMR-VWLOTQADSA-N 0 0 522.577 3.648 50 10 KHCARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1cc(OC)ccc1OC)C(=O)c1ccccc1F ZINC000035963764 554112090 /nfs/dbraw/zinc/11/20/90/554112090.db2.gz ULTWXCXTTCTIMR-RUZDIDTESA-N 0 0 522.577 3.648 50 10 KHCARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@H]1c1cc(OC)ccc1OC)C(=O)c1cccc(F)c1 ZINC000035963766 554112008 /nfs/dbraw/zinc/11/20/08/554112008.db2.gz KGZOWKZPLVBSDE-VWLOTQADSA-N 0 0 522.577 3.648 50 10 KHCARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1cc(OC)ccc1OC)C(=O)c1cccc(F)c1 ZINC000035963768 554112001 /nfs/dbraw/zinc/11/20/01/554112001.db2.gz KGZOWKZPLVBSDE-RUZDIDTESA-N 0 0 522.577 3.648 50 10 KHCARN COc1ccc(N2CCN(c3cc(C)nc(SCc4cccc(C(=O)N5CCOCC5)c4)n3)CC2)cc1 ZINC000036053870 554158788 /nfs/dbraw/zinc/15/87/88/554158788.db2.gz FOMPMZWMYPXVRF-UHFFFAOYSA-N 0 0 519.671 3.885 50 10 KHCARN COc1ccc(N2CCN(c3cc(C)nc(SCc4cccc(C(=O)N5CCN(C)CC5)c4)n3)CC2)cc1 ZINC000036053871 554158692 /nfs/dbraw/zinc/15/86/92/554158692.db2.gz QBRZAWATNDRNTP-UHFFFAOYSA-N 0 0 532.714 3.800 50 10 KHCARN COc1ccc(N2CCN(C(=O)c3ccccc3N3CCC(NC(=O)Cc4ccccc4)CC3)CC2)cc1 ZINC000037277167 554233073 /nfs/dbraw/zinc/23/30/73/554233073.db2.gz ZTQITUZNEBOPJB-UHFFFAOYSA-N 0 0 512.654 3.985 50 10 KHCARN CCN(CC)c1ccc(CN(CCOC)C(=O)NC(C)C)c(OS(=O)(=O)c2ccc(OC)cc2)c1 ZINC000037422922 554243514 /nfs/dbraw/zinc/24/35/14/554243514.db2.gz SJNJXOIIUXTSDX-UHFFFAOYSA-N 0 0 507.653 3.876 50 10 KHCARN CCNC(=O)N(Cc1ccc(N(CC)CC)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1)C1CC1 ZINC000037423748 554243767 /nfs/dbraw/zinc/24/37/67/554243767.db2.gz XNJHPZBDMRJIGE-UHFFFAOYSA-N 0 0 502.637 3.953 50 10 KHCARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C4CCCCC4)C3=O)c(NCCCN3CCOCC3)nc12 ZINC000039948100 554281735 /nfs/dbraw/zinc/28/17/35/554281735.db2.gz QVVVVDNTNKRYPJ-HEHNFIMWSA-N 0 0 527.716 3.671 50 10 KHCARN CC(C)N(CC[NH2+]Cc1cc(I)cc(I)c1[O-])C(C)C ZINC000048277688 554321487 /nfs/dbraw/zinc/32/14/87/554321487.db2.gz MXSBPMQGFYFCIJ-UHFFFAOYSA-N 0 0 502.178 3.810 50 10 KHCARN [O-]c1c(I)cc(I)cc1CN1CCC([NH+]2CCCC2)CC1 ZINC000048311424 554321721 /nfs/dbraw/zinc/32/17/21/554321721.db2.gz BELAIFMSHRIIQS-UHFFFAOYSA-N 0 0 512.173 3.662 50 10 KHCARN COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCN(c2ccc(OC)cc2)[C@@H](C)C1 ZINC000057054060 554352118 /nfs/dbraw/zinc/35/21/18/554352118.db2.gz QRQZGETZEPHMNF-HNNXBMFYSA-N 0 0 515.408 3.875 50 10 KHCARN CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1CCN(c2ccc(OC)cc2)[C@H](C)C1 ZINC000057063808 554352295 /nfs/dbraw/zinc/35/22/95/554352295.db2.gz AGXWQFWCNAMZEJ-QGZVFWFLSA-N 0 0 510.591 3.520 50 10 KHCARN COc1ccc(N2CCN(CCNC(=O)c3cccn4c(=O)c5cc6ccccc6cc5nc34)CC2)cc1 ZINC000059514974 554401633 /nfs/dbraw/zinc/40/16/33/554401633.db2.gz UEAATROZEOCIDP-UHFFFAOYSA-N 0 0 507.594 3.562 50 10 KHCARN COc1ccc(N2CCN(C(=O)[C@@H]3c4cc(OC)c(OC)cc4C(=O)N(C)[C@@H]3c3ccc(OC)c(OC)c3)CC2)cc1 ZINC000059523589 554404909 /nfs/dbraw/zinc/40/49/09/554404909.db2.gz ZOPPBDNCTAJFKU-LOYHVIPDSA-N 0 0 575.662 3.989 50 10 KHCARN COc1ccc(N2CCN(C(=O)[C@@H]3c4cc(OC)c(OC)cc4C(=O)N(C)[C@H]3c3ccc(OC)c(OC)c3)CC2)cc1 ZINC000059523591 554404891 /nfs/dbraw/zinc/40/48/91/554404891.db2.gz ZOPPBDNCTAJFKU-IHLOFXLRSA-N 0 0 575.662 3.989 50 10 KHCARN COc1ccc(N2CCN(C(=O)[C@H]3c4cc(OC)c(OC)cc4C(=O)N(C)[C@@H]3c3ccc(OC)c(OC)c3)CC2)cc1 ZINC000059523593 554404844 /nfs/dbraw/zinc/40/48/44/554404844.db2.gz ZOPPBDNCTAJFKU-XZWHSSHBSA-N 0 0 575.662 3.989 50 10 KHCARN COc1ccc(N2CCN(C(=O)[C@H]3c4cc(OC)c(OC)cc4C(=O)N(C)[C@H]3c3ccc(OC)c(OC)c3)CC2)cc1 ZINC000059523596 554404905 /nfs/dbraw/zinc/40/49/05/554404905.db2.gz ZOPPBDNCTAJFKU-KYJUHHDHSA-N 0 0 575.662 3.989 50 10 KHCARN CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCN(c4ccc(OC)cc4)C[C@@H]3C)c21 ZINC000061943455 554505908 /nfs/dbraw/zinc/50/59/08/554505908.db2.gz BEMKYKFFBFUIMO-SFHVURJKSA-N 0 0 508.619 3.830 50 10 KHCARN COc1ccc(N2CCN(C(=O)COC(=O)COc3ccc(C4SCCCS4)cc3)CC2)cc1 ZINC000062621162 554507429 /nfs/dbraw/zinc/50/74/29/554507429.db2.gz HCMSWIQJUZHWKU-UHFFFAOYSA-N 0 0 502.658 3.835 50 10 KHCARN COc1ccc(N2CCN(CCNC(=O)c3cccc(Nc4nc5ccccc5n5cnnc45)c3)CC2)cc1 ZINC000063457823 554509251 /nfs/dbraw/zinc/50/92/51/554509251.db2.gz PDDGJBDTCIXIOB-UHFFFAOYSA-N 0 0 522.613 3.582 50 10 KHCARN COc1ccc(-n2cc(C(=O)NCCN3CCN(c4ccc(OC)cc4)CC3)c3ccccc3c2=O)cc1 ZINC000063547509 554509741 /nfs/dbraw/zinc/50/97/41/554509741.db2.gz FLTAHWKOPKLHPN-UHFFFAOYSA-N 0 0 512.610 3.560 50 10 KHCARN COc1ccc(N2CCN(CCNC(=O)c3cn(-c4cccc(OC)c4)c(=O)c4ccccc34)CC2)cc1 ZINC000063547520 554509603 /nfs/dbraw/zinc/50/96/03/554509603.db2.gz XZZVRLCEZNBNLI-UHFFFAOYSA-N 0 0 512.610 3.560 50 10 KHCARN CCOc1cc(C2=NN(C(C)=O)[C@H](c3cc(I)ccc3OC(C)=O)O2)ccc1O ZINC000064965602 554523067 /nfs/dbraw/zinc/52/30/67/554523067.db2.gz IEFRRQHXLBLJIA-FQEVSTJZSA-N 0 0 510.284 3.560 50 10 KHCARN CCOc1cc(C2=NN(C(C)=O)[C@@H](c3cc(I)ccc3OC(C)=O)O2)ccc1O ZINC000064965603 554523102 /nfs/dbraw/zinc/52/31/02/554523102.db2.gz IEFRRQHXLBLJIA-HXUWFJFHSA-N 0 0 510.284 3.560 50 10 KHCARN Cc1nsc2ncc(C(=O)N3CCCC3)c(N3CCC(C(=O)NCc4ccc(N(C)C)cc4)CC3)c12 ZINC000065301076 554525766 /nfs/dbraw/zinc/52/57/66/554525766.db2.gz YSVJCQTZELBGBA-UHFFFAOYSA-N 0 0 506.676 3.835 50 10 KHCARN CC(=O)OC[C@H]1O[C@@H](Oc2cc3oc(=O)cc(-c4ccccc4)c3cc2Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000070664678 553594977 /nfs/dbraw/zinc/59/49/77/553594977.db2.gz CDVBCDJCQLWGKB-KRZJEZTLSA-N 0 0 602.976 3.575 50 10 biogenic KHCARN CC(=O)OC[C@H]1O[C@H](Oc2cc3oc(=O)cc(-c4ccccc4)c3cc2Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000070664679 553594943 /nfs/dbraw/zinc/59/49/43/553594943.db2.gz CDVBCDJCQLWGKB-RIAYOEEMSA-N 0 0 602.976 3.575 50 10 biogenic KHCARN COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)[C@H](C(=O)c2ccc3c(c2)OCO3)[C@]12C(=O)Nc1ccccc12 ZINC000070672654 553602735 /nfs/dbraw/zinc/60/27/35/553602735.db2.gz OQYASPNAHCBYHV-LSMVNSQTSA-N 0 0 508.530 3.986 50 10 biogenic KHCARN O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CCc3ccccc3C2)SC(=S)N1C[C@@H]1CCCO1 ZINC000071787451 553637502 /nfs/dbraw/zinc/63/75/02/553637502.db2.gz CXUOWHQWWKLZGL-ORTNRGLGSA-N 0 0 504.637 3.637 50 10 KHCARN O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CCc3ccccc3C2)SC(=S)N1C[C@H]1CCCO1 ZINC000071787452 553637505 /nfs/dbraw/zinc/63/75/05/553637505.db2.gz CXUOWHQWWKLZGL-KNGGAZFVSA-N 0 0 504.637 3.637 50 10 KHCARN CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccccc2F)OC32C(=O)c3ccccc3C2=O)cc1 ZINC000095482976 553702130 /nfs/dbraw/zinc/70/21/30/553702130.db2.gz KWJBPNILZMJZHI-VABKMULXSA-N 0 0 513.477 3.698 50 10 KHCARN CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccccc2F)OC32C(=O)c3ccccc3C2=O)cc1 ZINC000095482977 553702159 /nfs/dbraw/zinc/70/21/59/553702159.db2.gz KWJBPNILZMJZHI-RJGXRXQPSA-N 0 0 513.477 3.698 50 10 KHCARN O=C1/C(=C2\c3cc(Br)ccc3N(Cc3ccccc3)C2=O)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 ZINC000096021951 553718327 /nfs/dbraw/zinc/71/83/27/553718327.db2.gz QIYVEBQVGZKBGM-RAJOGRCSSA-N 0 0 549.493 3.754 50 10 KHCARN O=C1/C(=C2\c3cc(Br)ccc3N(Cc3ccccc3)C2=O)SC(=S)N1[C@H]1CCS(=O)(=O)C1 ZINC000096021952 553718745 /nfs/dbraw/zinc/71/87/45/553718745.db2.gz QIYVEBQVGZKBGM-IJYGLTAASA-N 0 0 549.493 3.754 50 10 KHCARN COc1ccc(/C=C2\SC(N3CCN(C(=O)CN4C(=O)/C(=C\c5cc(OC)c(OC)c(OC)c5)SC4=S)CC3)=NC2=O)cc1 ZINC000096022328 1066841217 /nfs/dbraw/zinc/84/12/17/1066841217.db2.gz HRQXQAYRBHZWQU-REPVBDINSA-N 0 0 654.792 3.737 50 10 KHCARN COc1ccc(/C=C2/SC(N3CCN(C(=O)CN4C(=O)/C(=C\c5cc(OC)c(OC)c(OC)c5)SC4=S)CC3)=NC2=O)cc1 ZINC000096022329 1066841337 /nfs/dbraw/zinc/84/13/37/1066841337.db2.gz HRQXQAYRBHZWQU-DFEHQXHXSA-N 0 0 654.792 3.737 50 10 KHCARN COc1ccc(/C=C2\SC(N3CCN(C(=O)CN4C(=O)/C(=C/c5cc(OC)c(OC)c(OC)c5)SC4=S)CC3)=NC2=O)cc1 ZINC000096022330 553720938 /nfs/dbraw/zinc/72/09/38/553720938.db2.gz HRQXQAYRBHZWQU-MPKYGIEOSA-N 0 0 654.792 3.737 50 10 KHCARN COc1ccc(/C=C2/SC(N3CCN(C(=O)CN4C(=O)/C(=C/c5cc(OC)c(OC)c(OC)c5)SC4=S)CC3)=NC2=O)cc1 ZINC000096022331 553721007 /nfs/dbraw/zinc/72/10/07/553721007.db2.gz HRQXQAYRBHZWQU-LGBOEXNSSA-N 0 0 654.792 3.737 50 10 KHCARN COc1ccc(N2CCN(C(=O)Cn3c4ccccc4c4c3-c3nc5ccccc5c(=O)n3CC4)CC2)cc1 ZINC000096115469 553726152 /nfs/dbraw/zinc/72/61/52/553726152.db2.gz WRMGCMCACMDTQA-UHFFFAOYSA-N 0 0 519.605 3.932 50 10 biogenic KHCARN CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1 ZINC000096298815 553748791 /nfs/dbraw/zinc/74/87/91/553748791.db2.gz GSHJILBCVDCOQQ-SGNDLWITSA-N 0 0 509.514 3.867 50 10 KHCARN CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccc(C)cc2)OC32C(=O)c3ccccc3C2=O)cc1 ZINC000096298816 553748683 /nfs/dbraw/zinc/74/86/83/553748683.db2.gz GSHJILBCVDCOQQ-KMDXXIMOSA-N 0 0 509.514 3.867 50 10 KHCARN CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccccc2C)OC32C(=O)c3ccccc3C2=O)cc1 ZINC000096298817 553748709 /nfs/dbraw/zinc/74/87/09/553748709.db2.gz KSBGNRVXQHVCLN-HJOGWXRNSA-N 0 0 509.514 3.867 50 10 KHCARN CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccccc2C)OC32C(=O)c3ccccc3C2=O)cc1 ZINC000096298818 553748686 /nfs/dbraw/zinc/74/86/86/553748686.db2.gz KSBGNRVXQHVCLN-KMDXXIMOSA-N 0 0 509.514 3.867 50 10 KHCARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12 ZINC000096453887 553754546 /nfs/dbraw/zinc/75/45/46/553754546.db2.gz GOJVYIANGUBDLN-HBMCJLEFSA-N 0 0 502.866 3.943 50 10 KHCARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12 ZINC000096453889 553754572 /nfs/dbraw/zinc/75/45/72/553754572.db2.gz GOJVYIANGUBDLN-ACRUOGEOSA-N 0 0 502.866 3.943 50 10 KHCARN COc1cc(/C=C\C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc(OC)c1OC ZINC000097655857 1066208259 /nfs/dbraw/zinc/20/82/59/1066208259.db2.gz OTXLYMCGOFCXND-FLIBITNWSA-N 0 0 501.491 3.683 50 10 KHCARN CCOCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCN(c3ccc(OC)cc3)CC2)SC1=S ZINC000097946196 553777453 /nfs/dbraw/zinc/77/74/53/553777453.db2.gz NWGYSQZPKHUPNG-CLCOLTQESA-N 0 0 579.748 3.966 50 10 KHCARN COCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCN(c3ccc(OC)cc3)CC2)SC1=S ZINC000097946197 553777459 /nfs/dbraw/zinc/77/74/59/553777459.db2.gz XNMYCXLFLPRPEK-NKFKGCMQSA-N 0 0 565.721 3.576 50 10 KHCARN COc1ccc(CN2C(=O)/C(=C/c3c(NCCCN4CCOCC4)nc4c(C)cccn4c3=O)SC2=S)cc1 ZINC000097946313 553778430 /nfs/dbraw/zinc/77/84/30/553778430.db2.gz SFIAJXNVHSULPM-QJOMJCCJSA-N 0 0 565.721 3.547 50 10 KHCARN O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 ZINC000097946608 553780524 /nfs/dbraw/zinc/78/05/24/553780524.db2.gz YKQHFYJQDCCGFI-UUMRFZBWSA-N 0 0 539.660 3.699 50 10 KHCARN O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)SC(=S)N1[C@H]1CCS(=O)(=O)C1 ZINC000097946609 553780541 /nfs/dbraw/zinc/78/05/41/553780541.db2.gz YKQHFYJQDCCGFI-CVHFWEDTSA-N 0 0 539.660 3.699 50 10 KHCARN CCOC(=O)C1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)CC1 ZINC000097946687 553781102 /nfs/dbraw/zinc/78/11/02/553781102.db2.gz XCFCBDZKEXJONA-MOHJPFBDSA-N 0 0 608.742 3.935 50 10 KHCARN CCOC(=O)C1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCc3ccc(OC)cc3)C2=O)CC1 ZINC000097946688 553781037 /nfs/dbraw/zinc/78/10/37/553781037.db2.gz ZWWJRTGZOMWUQB-NKFKGCMQSA-N 0 0 578.716 3.927 50 10 KHCARN CCOc1ccc(CN(C(=O)CCN2C(=O)/C(=C/c3ccc(OC)cc3)SC2=S)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000097946784 553781636 /nfs/dbraw/zinc/78/16/36/553781636.db2.gz UTANECPALCTGJZ-SSHUPFPWSA-N 0 0 574.746 3.901 50 10 KHCARN CCOc1ccc(CN(C(=O)CCN2C(=O)/C(=C/c3ccc(OC)cc3)SC2=S)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000097946785 553781629 /nfs/dbraw/zinc/78/16/29/553781629.db2.gz UTANECPALCTGJZ-MVUTXWCHSA-N 0 0 574.746 3.901 50 10 KHCARN CCS(=O)(=O)c1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000097946797 553781822 /nfs/dbraw/zinc/78/18/22/553781822.db2.gz SCHCQYLRTORWTI-YRXLECQKSA-N 0 0 573.743 3.721 50 10 KHCARN CCS(=O)(=O)c1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000097946798 553781834 /nfs/dbraw/zinc/78/18/34/553781834.db2.gz SCHCQYLRTORWTI-ISXGRJCASA-N 0 0 573.743 3.721 50 10 KHCARN COc1ccc(/C=C2\SC(=S)N(CCC(=O)N(Cc3ccccc3)[C@@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000097946861 553782139 /nfs/dbraw/zinc/78/21/39/553782139.db2.gz PZRAAVNPLCVHHY-AREJXAQWSA-N 0 0 530.693 3.502 50 10 KHCARN COc1ccc(/C=C2\SC(=S)N(CCC(=O)N(Cc3ccccc3)[C@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000097946862 553782099 /nfs/dbraw/zinc/78/20/99/553782099.db2.gz PZRAAVNPLCVHHY-AHFVYKFHSA-N 0 0 530.693 3.502 50 10 KHCARN COc1ccc(CCN2C(=O)/C(=C/c3c(=O)n4ccccc4nc3NCCCn3ccnc3)SC2=S)cc1OC ZINC000097946937 553782336 /nfs/dbraw/zinc/78/23/36/553782336.db2.gz RURIEHALGFNQDU-QJOMJCCJSA-N 0 0 576.704 3.854 50 10 KHCARN CN1C(=O)/C(=C/c2ccc(O/C(=C(\NC(=O)c3ccccc3)C(=O)NCCO)c3ccccc3)cc2)SC1=S ZINC000097947159 553784164 /nfs/dbraw/zinc/78/41/64/553784164.db2.gz XUUSQHIJIYZBFF-ZFGFSJIBSA-N 0 0 559.669 3.804 50 10 KHCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(N3CCC4(CC3)OCCO4)nc12 ZINC000097947226 553784683 /nfs/dbraw/zinc/78/46/83/553784683.db2.gz VNBWXWXZWPOWQY-LTGZKZEYSA-N 0 0 534.663 3.748 50 10 KHCARN O=C1/C(=C/c2c(=O)n3ccccc3nc2NC[C@@H](O)c2ccccc2)SC(=S)N1Cc1ccc2c(c1)OCO2 ZINC000097947263 553785000 /nfs/dbraw/zinc/78/50/00/553785000.db2.gz VUNDJEDKISLROL-XBPUZACXSA-N 0 0 558.641 3.970 50 10 KHCARN O=C1/C(=C/c2c(=O)n3ccccc3nc2NC[C@H](O)c2ccccc2)SC(=S)N1Cc1ccc2c(c1)OCO2 ZINC000097947264 553785019 /nfs/dbraw/zinc/78/50/19/553785019.db2.gz VUNDJEDKISLROL-YTLMXASBSA-N 0 0 558.641 3.970 50 10 KHCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(N3CCN(c4ccc(F)cc4)CC3)nc12 ZINC000097947266 553784997 /nfs/dbraw/zinc/78/49/97/553784997.db2.gz XFTWQPPSACJMKW-BNDVRQRFSA-N 0 0 565.696 3.849 50 10 KHCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(N3CCN(c4ccc(F)cc4)CC3)nc12 ZINC000097947267 553785016 /nfs/dbraw/zinc/78/50/16/553785016.db2.gz XFTWQPPSACJMKW-RGNNIMSVSA-N 0 0 565.696 3.849 50 10 KHCARN COCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCN(c3ccc(F)cc3)CC2)SC1=S ZINC000097947269 553784991 /nfs/dbraw/zinc/78/49/91/553784991.db2.gz IZQRMDAQUPPCGA-XLNRJJMWSA-N 0 0 553.685 3.706 50 10 KHCARN Cc1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(=O)n2c1 ZINC000097947294 553785229 /nfs/dbraw/zinc/78/52/29/553785229.db2.gz OLAFOUKPRBFKGJ-XUVWKZFSSA-N 0 0 565.696 3.849 50 10 KHCARN Cc1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(=O)n2c1 ZINC000097947295 553785254 /nfs/dbraw/zinc/78/52/54/553785254.db2.gz OLAFOUKPRBFKGJ-FYYJVHHASA-N 0 0 565.696 3.849 50 10 KHCARN COCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCN(c3ccc(F)cc3)CC2)SC1=S ZINC000097947297 553785206 /nfs/dbraw/zinc/78/52/06/553785206.db2.gz HCLNUKPISMOUCQ-JWGURIENSA-N 0 0 553.685 3.706 50 10 KHCARN O=C1/C(=C/c2c(=O)n3ccccc3nc2Oc2ccc(Cl)cc2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 ZINC000097947377 553785876 /nfs/dbraw/zinc/78/58/76/553785876.db2.gz HVIQVOGONICIEH-RQNDZEIBSA-N 0 0 534.040 3.529 50 10 KHCARN O=C1/C(=C/c2c(=O)n3ccccc3nc2Oc2ccc(Cl)cc2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 ZINC000097947378 553785824 /nfs/dbraw/zinc/78/58/24/553785824.db2.gz HVIQVOGONICIEH-FMNVXAMXSA-N 0 0 534.040 3.529 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KHCARN CCN(CC)C(=O)Cn1cc(C=C2C(=O)N(CC)C(=S)N(CC)C2=O)c2cc(Br)ccc21 ZINC000098086261 554176589 /nfs/dbraw/zinc/17/65/89/554176589.db2.gz FEIDFYPGUBKKSS-UHFFFAOYSA-N 0 0 519.465 3.651 50 10 KHCARN CC[NH+](CC)C1CCN(Cc2cc(I)cc(I)c2[O-])CC1 ZINC000098209295 554177103 /nfs/dbraw/zinc/17/71/03/554177103.db2.gz YZPXNEXVQURJCE-UHFFFAOYSA-N 0 0 514.189 3.908 50 10 in-vitro KHCARN Cc1ccccc1N1C(=O)/C(=C/c2cc(I)c([O-])c(I)c2)C(=O)[N-]C1=S ZINC000100068664 554200408 /nfs/dbraw/zinc/20/04/08/554200408.db2.gz YSKXFYJXMNUZDB-IZZDOVSWSA-N 0 0 590.180 3.741 50 10 KHCARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000100073189 554202858 /nfs/dbraw/zinc/20/28/58/554202858.db2.gz PTWGWWCLDWDZRY-XOYGFPHKSA-N 0 0 586.508 3.644 50 10 KHCARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000100073190 554202843 /nfs/dbraw/zinc/20/28/43/554202843.db2.gz PTWGWWCLDWDZRY-YJADQXIJSA-N 0 0 586.508 3.644 50 10 KHCARN CC(NCCN1CCN(C(=O)c2ccccc2)CC1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000100095578 554216156 /nfs/dbraw/zinc/21/61/56/554216156.db2.gz ZITLIDFQXOGZKH-FXBPSFAMSA-N 0 0 542.587 3.883 50 10 KHCARN CCCC1=NN(c2ccc(F)cc2)C(=O)C1=CNCCN1CCN(C(=S)NCCc2ccccc2)CC1 ZINC000100110897 554221552 /nfs/dbraw/zinc/22/15/52/554221552.db2.gz NTRQYFJNBKDTPV-NJNXFGOHSA-N 0 0 522.694 3.537 50 10 KHCARN CCCC1=NN(c2ccc(F)cc2)C(=O)C1=CNCCN1CCN(C(=S)Nc2ccc(F)cc2)CC1 ZINC000100113955 554222507 /nfs/dbraw/zinc/22/25/07/554222507.db2.gz MSQOYENOYXFFQM-PTGBLXJZSA-N 0 0 512.630 3.956 50 10 KHCARN CCCC1=NN(c2ccc(F)cc2)C(=O)C1=CNCCN1CCN(C(=S)Nc2ccc(C(=O)OCC)cc2)CC1 ZINC000100113958 554222559 /nfs/dbraw/zinc/22/25/59/554222559.db2.gz JXKMAHPTQHMSAQ-LKUDQCMESA-N 0 0 566.703 3.993 50 10 KHCARN O=C([O-])[C@]1(Cc2ccccc2)[NH2+][C@@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000100122455 554224358 /nfs/dbraw/zinc/22/43/58/554224358.db2.gz LVGVLQOLESTRGK-NBCVKUGOSA-N 0 0 535.394 3.667 50 10 KHCARN O=C([O-])[C@@]1(Cc2ccccc2)[NH2+][C@@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000100122459 554224448 /nfs/dbraw/zinc/22/44/48/554224448.db2.gz LVGVLQOLESTRGK-GIRPNKPCSA-N 0 0 535.394 3.667 50 10 KHCARN O=C([O-])[C@]1(Cc2ccccc2)[NH2+][C@@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000100122463 554224436 /nfs/dbraw/zinc/22/44/36/554224436.db2.gz LVGVLQOLESTRGK-RNLGNXJRSA-N 0 0 535.394 3.667 50 10 KHCARN O=C([O-])[C@@]1(Cc2ccccc2)[NH2+][C@@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000100122467 554224688 /nfs/dbraw/zinc/22/46/88/554224688.db2.gz LVGVLQOLESTRGK-FAWUNYRSSA-N 0 0 535.394 3.667 50 10 KHCARN COc1ccc(N2CCN(c3cc(N4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)ccc3[N+](=O)[O-])CC2)cc1 ZINC000100128394 554225258 /nfs/dbraw/zinc/22/52/58/554225258.db2.gz DZXMNNAGESKUCQ-UHFFFAOYSA-N 0 0 551.669 3.749 50 10 KHCARN CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C=Cc2ccccc2)OC32C(=O)c3ccccc3C2=O)cc1 ZINC000100146465 554230346 /nfs/dbraw/zinc/23/03/46/554230346.db2.gz XIGLDBCHPWVDID-JRLUPPEASA-N 0 0 521.525 3.899 50 10 aggregator KHCARN CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](C=Cc2ccccc2)OC32C(=O)c3ccccc3C2=O)cc1 ZINC000100146469 554230422 /nfs/dbraw/zinc/23/04/22/554230422.db2.gz XIGLDBCHPWVDID-JLYDKEMFSA-N 0 0 521.525 3.899 50 10 aggregator KHCARN COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccc(Cl)cc1)OC21C(=O)c2ccccc2C1=O ZINC000100148022 554230729 /nfs/dbraw/zinc/23/07/29/554230729.db2.gz SWCYMEANQQCZJY-FKBYEOEOSA-N 0 0 532.892 3.952 50 10 KHCARN COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccc(Cl)cc1)OC21C(=O)c2ccccc2C1=O ZINC000100148026 554230663 /nfs/dbraw/zinc/23/06/63/554230663.db2.gz SWCYMEANQQCZJY-FDFHNCONSA-N 0 0 532.892 3.952 50 10 KHCARN CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCCN1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000100149235 1066319505 /nfs/dbraw/zinc/31/95/05/1066319505.db2.gz YSYZRNOQIPUGKR-HMMYKYKNSA-N 0 0 531.400 3.556 50 10 KHCARN COc1cc(OC)cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc(F)cc2)OC32C(=O)c3ccccc3C2=O)c1 ZINC000100152776 554232039 /nfs/dbraw/zinc/23/20/39/554232039.db2.gz NKQBDCJKUPTWJP-VABKMULXSA-N 0 0 501.466 3.538 50 10 KHCARN CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCCN1CCN(C(=S)Nc2ccccc2)CC1 ZINC000100163466 554235546 /nfs/dbraw/zinc/23/55/46/554235546.db2.gz RNEVIOFUHSLUKR-FCDQGJHFSA-N 0 0 521.647 3.586 50 10 KHCARN COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)N(c4ccc(S(N)(=O)=O)cc4)N=C3C(F)(F)F)o2)cc1 ZINC000100165666 554236547 /nfs/dbraw/zinc/23/65/47/554236547.db2.gz NXEWRJXHTCGJOS-PDGQHHTCSA-N 0 0 519.457 3.729 50 10 KHCARN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCc1ccccc1Cl ZINC000100188042 554243293 /nfs/dbraw/zinc/24/32/93/554243293.db2.gz UUISMJQNHSIJMF-UHFFFAOYSA-N 0 0 542.782 3.837 50 10 KHCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1 ZINC000100189890 554244256 /nfs/dbraw/zinc/24/42/56/554244256.db2.gz JKFZZNOEXFQAJO-GTWFGUSFSA-N 0 0 535.666 3.662 50 10 KHCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1 ZINC000100189895 554244158 /nfs/dbraw/zinc/24/41/58/554244158.db2.gz JKFZZNOEXFQAJO-SJJVXOANSA-N 0 0 535.666 3.662 50 10 KHCARN CCOc1ccc2c(c1)[C@]1(C(=O)N2C)N(C)C[C@@H](c2cccnc2)[C@@]12SC(=S)N(Cc1ccco1)C2=O ZINC000100228004 554253947 /nfs/dbraw/zinc/25/39/47/554253947.db2.gz KYHUTAUWXBXOGM-KWTBFXGESA-N 0 0 534.663 3.774 50 10 KHCARN CCOc1ccc2c(c1)[C@]1(C(=O)N2C)N(C)C[C@H](c2cccnc2)[C@@]12SC(=S)N(Cc1ccco1)C2=O ZINC000100228005 554254023 /nfs/dbraw/zinc/25/40/23/554254023.db2.gz KYHUTAUWXBXOGM-ZFWHIUCFSA-N 0 0 534.663 3.774 50 10 KHCARN CCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(Br)c1OCCOc1ccccc1OC ZINC000100270116 554268741 /nfs/dbraw/zinc/26/87/41/554268741.db2.gz OOVCUENDXCUZRL-UHFFFAOYSA-N 0 0 533.375 3.748 50 10 KHCARN Cc1c(N2C(=O)/C(=C\c3ccc(-c4ccc(S(N)(=O)=O)cc4)o3)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000100270917 554269663 /nfs/dbraw/zinc/26/96/63/554269663.db2.gz DHMTYCYPRHGWQO-KGENOOAVSA-N 0 0 552.659 3.798 50 10 KHCARN COc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000100310306 554300274 /nfs/dbraw/zinc/30/02/74/554300274.db2.gz YBJNRSZNDOOYKC-NKFKGCMQSA-N 0 0 592.703 3.752 50 10 KHCARN CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](c4ccc(F)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1 ZINC000100323973 554307773 /nfs/dbraw/zinc/30/77/73/554307773.db2.gz WDRAATCJICGSLG-VJBWXMMDSA-N 0 0 513.477 3.698 50 10 KHCARN CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(O[C@@H]3c3ccc(F)cc3)C(=O)c3ccccc3C2=O)cc1 ZINC000100323979 554307737 /nfs/dbraw/zinc/30/77/37/554307737.db2.gz WDRAATCJICGSLG-XPWALMASSA-N 0 0 513.477 3.698 50 10 KHCARN CC(NCCCN1CCOCC1)=C1C(=O)N(c2ccc(Br)cc2Br)N=C1C ZINC000100337806 1066190301 /nfs/dbraw/zinc/19/03/01/1066190301.db2.gz LNPDPJJZYYDXHF-AQTBWJFISA-N 0 0 500.235 3.520 50 10 KHCARN COc1ccc(/C=C2/SC(N3CCN(C(=O)CN4C(=O)S/C(=C\c5ccccc5F)C4=O)CC3)=NC2=O)cc1 ZINC000100353049 554331438 /nfs/dbraw/zinc/33/14/38/554331438.db2.gz SLZJFJLJLDBGCO-TZKOODLUSA-N 0 0 566.636 3.685 50 10 KHCARN CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2cccc(F)c2)OC32C(=O)c3ccccc3C2=O)cc1 ZINC000100368904 554354911 /nfs/dbraw/zinc/35/49/11/554354911.db2.gz SFAMNCNUVWXZQD-VABKMULXSA-N 0 0 513.477 3.698 50 10 KHCARN CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2cccc(F)c2)OC32C(=O)c3ccccc3C2=O)cc1 ZINC000100368915 554354887 /nfs/dbraw/zinc/35/48/87/554354887.db2.gz SFAMNCNUVWXZQD-RJGXRXQPSA-N 0 0 513.477 3.698 50 10 KHCARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(I)cc1)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12 ZINC000100369502 554355529 /nfs/dbraw/zinc/35/55/29/554355529.db2.gz OBSXPFFGNRSMHP-FSSWDIPSSA-N 0 0 563.347 3.982 50 10 KHCARN O=C1c2ccccc2C(=O)C12O[C@H](c1ccc(I)cc1)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12 ZINC000100369510 554355517 /nfs/dbraw/zinc/35/55/17/554355517.db2.gz OBSXPFFGNRSMHP-BHIFYINESA-N 0 0 563.347 3.982 50 10 KHCARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccc(Cl)cc1)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12 ZINC000100371959 193906271 /nfs/dbraw/zinc/90/62/71/193906271.db2.gz IZPDMSVRORGIJJ-ACRUOGEOSA-N 0 0 502.866 3.943 50 10 KHCARN COc1ccc(N2CCN(C(=O)CN(c3cccc(Cl)c3)S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 ZINC000100407018 554373900 /nfs/dbraw/zinc/37/39/00/554373900.db2.gz CQGOLRRSSMPDCP-UHFFFAOYSA-N 0 0 530.046 3.901 50 10 KHCARN O=C1c2ccccc2C(=O)C12O[C@H](c1ccccc1Cl)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12 ZINC000100414263 554378361 /nfs/dbraw/zinc/37/83/61/554378361.db2.gz CCVKOSDKZQOJNB-PCCBWWKXSA-N 0 0 502.866 3.943 50 10 KHCARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1Cl)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12 ZINC000100414267 554378354 /nfs/dbraw/zinc/37/83/54/554378354.db2.gz CCVKOSDKZQOJNB-ACRUOGEOSA-N 0 0 502.866 3.943 50 10 KHCARN O=C1c2ccccc2C(=O)C12O[C@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(I)cc3)C(=O)[C@H]12 ZINC000100414965 554380341 /nfs/dbraw/zinc/38/03/41/554380341.db2.gz DNTXTJGGRYDNDG-PCCBWWKXSA-N 0 0 549.320 3.986 50 10 KHCARN O=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(I)cc3)C(=O)[C@H]12 ZINC000100414966 554380215 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CCOC(=O)c1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]23)cc1 ZINC000169688877 571558474 /nfs/dbraw/zinc/55/84/74/571558474.db2.gz FUAMBEDWPHCSAE-SMIHKQSGSA-N 0 0 509.514 3.867 50 10 KHCARN O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)NCCNC(=O)CCN1C(=O)/C(=C/c2ccccc2)SC1=S ZINC000214994165 571582335 /nfs/dbraw/zinc/58/23/35/571582335.db2.gz YEKBEDCCNKNOFC-QGFZOGOGSA-N 0 0 610.808 3.802 50 10 KHCARN O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)NCCNC(=O)CCN1C(=O)/C(=C\c2ccccc2)SC1=S ZINC000214994213 571582429 /nfs/dbraw/zinc/58/24/29/571582429.db2.gz YEKBEDCCNKNOFC-KSTNYAOJSA-N 0 0 610.808 3.802 50 10 KHCARN CSCC[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Br)ccc2O)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21 ZINC000217517005 1066513893 /nfs/dbraw/zinc/51/38/93/1066513893.db2.gz AYKAMQICLVRIND-IDVKNYFZSA-N 0 0 539.835 3.835 50 10 KHCARN COc1ccc([C@H](CC(=O)N2CCN(C)CC2)c2c(=O)c(O)c([O-])c3c(O)cc(-c4ccccc4)oc2-3)c(OC)c1 ZINC000217693857 1066194342 /nfs/dbraw/zinc/19/43/42/1066194342.db2.gz 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COc1cc(C(=O)Nc2cc3c(cc2NC(=O)c2cc(OC)c(OC)c(OC)c2)[n+]([O-])c2ccccc2[n+]3[O-])cc(OC)c1OC ZINC000247901095 572248971 /nfs/dbraw/zinc/24/89/71/572248971.db2.gz QSOKVQFPOJAULD-UHFFFAOYSA-N 0 0 630.610 3.816 50 10 KHCARN COc1ccc(C(=O)Nc2cc3c(cc2NC(=O)c2ccc(OC)c(OC)c2)[n+]([O-])c2ccccc2[n+]3[O-])cc1OC ZINC000247933857 572249881 /nfs/dbraw/zinc/24/98/81/572249881.db2.gz TZZKXGBJLWGRCX-UHFFFAOYSA-N 0 0 570.558 3.799 50 10 KHCARN Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2cc(Br)ccc2O)[NH2+][C@]3(CC(C)C)C(=O)[O-])c1 ZINC000248106437 572253795 /nfs/dbraw/zinc/25/37/95/572253795.db2.gz LQZJSBDQWABBNS-XHOYROJHSA-N 0 0 501.377 3.783 50 10 KHCARN [O-]c1c(I)cc(I)cc1CN1CCC(C[NH+]2CCCC2)CC1 ZINC000252527893 572262508 /nfs/dbraw/zinc/26/25/08/572262508.db2.gz DPNLTZINOKURDK-UHFFFAOYSA-N 0 0 526.200 3.909 50 10 KHCARN O=[N+]([O-])c1ccc(S(=O)(=O)C(N=Nc2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000252626593 572270520 /nfs/dbraw/zinc/27/05/20/572270520.db2.gz RBUSKBAYWNCMNX-UHFFFAOYSA-N 0 0 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3.971 50 10 KHCARN COC(=O)C[C@@H](c1ccccc1Br)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000409413735 1066862362 /nfs/dbraw/zinc/86/23/62/1066862362.db2.gz GVYVVSZHIYMVCO-KRWDZBQOSA-N 0 0 502.361 3.974 50 10 KHCARN COC(=O)C[C@H](c1ccccc1Br)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000409413736 1066862239 /nfs/dbraw/zinc/86/22/39/1066862239.db2.gz GVYVVSZHIYMVCO-QGZVFWFLSA-N 0 0 502.361 3.974 50 10 KHCARN COC(=O)C[C@@H](c1cccnc1N1CCCCC1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000409413759 1066197715 /nfs/dbraw/zinc/19/77/15/1066197715.db2.gz HMQOEQUBYQMLLX-NRFANRHFSA-N 0 0 507.587 3.597 50 10 KHCARN COC(=O)C[C@H](c1cccnc1N1CCCCC1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000409413760 1066207233 /nfs/dbraw/zinc/20/72/33/1066207233.db2.gz HMQOEQUBYQMLLX-OAQYLSRUSA-N 0 0 507.587 3.597 50 10 KHCARN COC(=O)C[C@@H](c1ccc(OCc2nccn2C)c(OC)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000409413775 1066197774 /nfs/dbraw/zinc/19/77/74/1066197774.db2.gz IJZQUVVRERKWFW-NRFANRHFSA-N 0 0 563.607 3.532 50 10 KHCARN COC(=O)C[C@H](c1ccc(OCc2nccn2C)c(OC)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000409413776 1066197856 /nfs/dbraw/zinc/19/78/56/1066197856.db2.gz IJZQUVVRERKWFW-OAQYLSRUSA-N 0 0 563.607 3.532 50 10 KHCARN COC(=O)C[C@H](c1ccc(Oc2nnnn2-c2ccccc2)c(OC)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000409413827 1066288792 /nfs/dbraw/zinc/28/87/92/1066288792.db2.gz KLFKWPAPPOQEDK-HSZRJFAPSA-N 0 0 613.627 3.988 50 10 KHCARN COC(=O)C[C@@H](c1ccc(Oc2nnnn2-c2ccccc2)c(OC)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000409413831 1066197804 /nfs/dbraw/zinc/19/78/04/1066197804.db2.gz KLFKWPAPPOQEDK-QHCPKHFHSA-N 0 0 613.627 3.988 50 10 KHCARN COC(=O)C[C@H](c1cc2cc(OC)ccc2nc1N1CCOCC1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000409414163 1066197760 /nfs/dbraw/zinc/19/77/60/1066197760.db2.gz QALYLKVFJMMCFX-HSZRJFAPSA-N 0 0 589.645 3.605 50 10 KHCARN COC(=O)C[C@@H](c1cc2cc(OC)ccc2nc1N1CCOCC1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000409414165 1066207253 /nfs/dbraw/zinc/20/72/53/1066207253.db2.gz QALYLKVFJMMCFX-QHCPKHFHSA-N 0 0 589.645 3.605 50 10 KHCARN COC(=O)C[C@@H](c1c[nH]nc1-c1ccc(OC)cc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000409414268 1066197878 /nfs/dbraw/zinc/19/78/78/1066197878.db2.gz RNAYXSIYZVOXLW-FQEVSTJZSA-N 0 0 519.554 3.610 50 10 KHCARN COC(=O)C[C@H](c1c[nH]nc1-c1ccc(OC)cc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000409414270 1066197847 /nfs/dbraw/zinc/19/78/47/1066197847.db2.gz RNAYXSIYZVOXLW-HXUWFJFHSA-N 0 0 519.554 3.610 50 10 KHCARN COC(=O)C[C@@H](c1cccc(Oc2ncccn2)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000409414378 1066288825 /nfs/dbraw/zinc/28/88/25/1066288825.db2.gz UOVMUDWZYSLXOP-NRFANRHFSA-N 0 0 517.538 3.794 50 10 KHCARN COC(=O)C[C@H](c1cccc(Oc2ncccn2)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000409414381 1066207335 /nfs/dbraw/zinc/20/73/35/1066207335.db2.gz UOVMUDWZYSLXOP-OAQYLSRUSA-N 0 0 517.538 3.794 50 10 KHCARN COc1cc2nc(C)n(CCn3c4c(c5ccc(OC)c(OC)c5c3=O)C(=O)c3ccccc3-4)c(=O)c2cc1OC ZINC000524729215 1066200856 /nfs/dbraw/zinc/20/08/56/1066200856.db2.gz KDNYLVAGQVEBRY-UHFFFAOYSA-N 0 0 553.571 3.966 50 10 KHCARN CN(C)c1ccc(CN(C(=O)c2ccc(S(=O)(=O)c3ccc(Br)cc3)o2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000526052290 1066206372 /nfs/dbraw/zinc/20/63/72/1066206372.db2.gz ROSIUWIQFBQUAQ-FQEVSTJZSA-N 0 0 581.510 3.770 50 10 KHCARN CN(C)c1ccc(CN(C(=O)c2ccc(S(=O)(=O)c3ccc(Br)cc3)o2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000526052291 1066206267 /nfs/dbraw/zinc/20/62/67/1066206267.db2.gz ROSIUWIQFBQUAQ-HXUWFJFHSA-N 0 0 581.510 3.770 50 10 KHCARN CCCn1ncc(N2CCC(C(=O)N(CCCOC)Cc3ccc4c(c3)CCCN4CC)CC2)cc1=O ZINC000581778803 1066513003 /nfs/dbraw/zinc/51/30/03/1066513003.db2.gz BIYJXJKTCQHHQY-UHFFFAOYSA-N 0 0 509.695 3.708 50 10 KHCARN COc1ccc2c3c(n(CCCC(=O)N4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604404767 1066507822 /nfs/dbraw/zinc/50/78/22/1066507822.db2.gz KGAVPMXEDLQPBL-UXHICEINSA-N 0 0 565.626 3.818 50 10 KHCARN CCc1c2c(cc(=O)n1C1CC[NH+](Cc3ccc(C)cc3)CC1)[n-]n(-c1nc3ccccc3s1)c2=O ZINC000669638695 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