smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C=C2SC(=S)N(CC(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)C2=O)cc1 ZINC000003318405 1066279880 /nfs/dbraw/zinc/27/98/80/1066279880.db2.gz RMBGNNXKEXSSQY-ZSOIEALJSA-N 0 0 504.546 0.302 50 10 KCCARN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000003918087 252327761 /nfs/dbraw/zinc/32/77/61/252327761.db2.gz AOJJSUZBOXZQNB-TZSSRYMLSA-N 0 0 543.525 0.001 50 10 biogenic,fda KCCARN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](C)O1 ZINC000004213131 552449593 /nfs/dbraw/zinc/44/95/93/552449593.db2.gz AOJJSUZBOXZQNB-WPFMFTOPSA-N 0 0 543.525 0.001 50 10 in-vitro KCCARN CC[C@@H](CO)NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccc(S(=O)(=O)N[C@@H](CC)CO)cc1C2=O ZINC000004517739 552462379 /nfs/dbraw/zinc/46/23/79/552462379.db2.gz SQQGZAWQHKPELJ-KBPBESRZSA-N 0 0 510.590 0.560 50 10 KCCARN CC[C@H](CO)NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccc(S(=O)(=O)N[C@@H](CC)CO)cc1C2=O ZINC000004517741 552462337 /nfs/dbraw/zinc/46/23/37/552462337.db2.gz SQQGZAWQHKPELJ-OKILXGFUSA-N 0 0 510.590 0.560 50 10 KCCARN CC[C@H](CO)NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccc(S(=O)(=O)N[C@H](CC)CO)cc1C2=O ZINC000004517745 552462382 /nfs/dbraw/zinc/46/23/82/552462382.db2.gz SQQGZAWQHKPELJ-ZIAGYGMSSA-N 0 0 510.590 0.560 50 10 KCCARN CN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)c2ccc(S(=O)(=O)N4CCN(C)CC4)cc2C3=O)CC1 ZINC000004517748 552462318 /nfs/dbraw/zinc/46/23/18/552462318.db2.gz AJZNWNRVTHZQPA-UHFFFAOYSA-N 0 0 532.644 0.334 50 10 KCCARN COCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCNC(=O)[C@@H]2CC(=O)OC)SC1=S ZINC000008858010 553168510 /nfs/dbraw/zinc/16/85/10/553168510.db2.gz PQBVFWMRZVOUCV-XFNCEPBJSA-N 0 0 517.589 0.410 50 10 KCCARN COCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCNC(=O)[C@H]2CC(=O)OC)SC1=S ZINC000008858011 553168479 /nfs/dbraw/zinc/16/84/79/553168479.db2.gz PQBVFWMRZVOUCV-ADVGAGMGSA-N 0 0 517.589 0.410 50 10 KCCARN CN1C(=O)N(C)C(=O)C2(Cc3cc(NC=C4C(=O)NC(=S)N(C5CC5)C4=O)ccc3N3CCC[C@@H]32)C1=O ZINC000009429727 553260832 /nfs/dbraw/zinc/26/08/32/553260832.db2.gz CWNQBQBKKYXNHC-FXFXYLOPSA-N 0 0 522.587 0.950 50 10 KCCARN CCN1C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C(=O)NC1=S ZINC000009429750 553260813 /nfs/dbraw/zinc/26/08/13/553260813.db2.gz IIMMIFLVVCMAKC-VMEIHUARSA-N 0 0 510.576 0.807 50 10 KCCARN CCN1C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C(=O)NC1=S ZINC000009429751 553260781 /nfs/dbraw/zinc/26/07/81/553260781.db2.gz IIMMIFLVVCMAKC-OKACTXMXSA-N 0 0 510.576 0.807 50 10 KCCARN COCCN1C(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C(=O)NC1=S ZINC000009430140 553260996 /nfs/dbraw/zinc/26/09/96/553260996.db2.gz LMBDYAPVIPYKIP-QIPRVMPFSA-N 0 0 525.587 0.933 50 10 KCCARN CN1C(=O)N(C)C(=O)C2(Cc3cc(NC=C4C(=O)NC(=S)N(C5CC5)C4=O)ccc3N3CCC[C@H]32)C1=O ZINC000009433901 553263619 /nfs/dbraw/zinc/26/36/19/553263619.db2.gz CWNQBQBKKYXNHC-QIPRVMPFSA-N 0 0 522.587 0.950 50 10 KCCARN COCCN1C(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C(=O)NC1=S ZINC000009433918 553263629 /nfs/dbraw/zinc/26/36/29/553263629.db2.gz LMBDYAPVIPYKIP-FXFXYLOPSA-N 0 0 525.587 0.933 50 10 KCCARN COc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)c(=O)n(C)c(=O)n4C)CC2)cc1 ZINC000009611646 553289392 /nfs/dbraw/zinc/28/93/92/553289392.db2.gz FGTRUXACBABCOS-UHFFFAOYSA-N 0 0 515.592 0.215 50 10 KCCARN CCOC(=O)c1c(NC=C2C(=O)NC(=S)N(CCOC)C2=O)sc(C(=O)OC)c1CC(=O)OC ZINC000013149323 553456337 /nfs/dbraw/zinc/45/63/37/553456337.db2.gz IZPDVJZFJXYRCY-PKNBQFBNSA-N 0 0 513.550 0.612 50 10 KCCARN O=C1c2cccc(S(=O)(=O)N3CCOCC3)c2C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c21 ZINC000013943332 553497041 /nfs/dbraw/zinc/49/70/41/553497041.db2.gz WZEWYWVVSQSWOH-UHFFFAOYSA-N 0 0 506.558 0.504 50 10 KCCARN O=C1NC(=S)NC(=O)C1=Cc1ccccc1OCOc1ccccc1C=C1C(=O)NC(=S)NC1=O ZINC000016449486 553565167 /nfs/dbraw/zinc/56/51/67/553565167.db2.gz GCGCWOZRLGWYQP-UHFFFAOYSA-N 0 0 508.537 0.931 50 10 KCCARN O=C(CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)N3CCOCC3)C2=O)SC1=S)N1CCOCC1 ZINC000029747837 553849091 /nfs/dbraw/zinc/84/90/91/553849091.db2.gz PCQHYMCIQPUQKK-FOCLMDBBSA-N 0 0 544.702 0.416 50 10 KCCARN COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000033355529 553935237 /nfs/dbraw/zinc/93/52/37/553935237.db2.gz CJZLMEDULCMUFC-UHFFFAOYSA-N 0 0 539.549 0.780 50 10 KCCARN COc1ccc(C=C2SC(=S)N(CC(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)C2=O)cc1 ZINC000033479758 553960968 /nfs/dbraw/zinc/96/09/68/553960968.db2.gz RMBGNNXKEXSSQY-RIYZIHGNSA-N 0 0 504.546 0.302 50 10 KCCARN COc1ccc(N2CCN(CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 ZINC000054313913 554349539 /nfs/dbraw/zinc/34/95/39/554349539.db2.gz HOKBDIRNMOCBCD-NRFANRHFSA-N 0 0 509.563 0.902 50 10 KCCARN COc1ccc(N2CCN(CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 ZINC000054313915 554349461 /nfs/dbraw/zinc/34/94/61/554349461.db2.gz HOKBDIRNMOCBCD-OAQYLSRUSA-N 0 0 509.563 0.902 50 10 KCCARN COC(=O)[C@H](CCSC)NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000070681174 553605342 /nfs/dbraw/zinc/60/53/42/553605342.db2.gz OVFPMQHQVREOIF-VJWFSVJWSA-N 0 0 591.591 0.469 50 10 KCCARN COC(=O)[C@@H](NC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O)C(C)C ZINC000070691836 553608627 /nfs/dbraw/zinc/60/86/27/553608627.db2.gz WKBWYWJYOAONEI-DEXKRLBHSA-N 0 0 559.524 0.371 50 10 biogenic KCCARN COc1c(O)c(CN2CCN(c3ccc(C)cc3C)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000079188457 553666720 /nfs/dbraw/zinc/66/67/20/553666720.db2.gz AONRLMWSAXBSJR-AFOYLGMVSA-N 0 0 530.574 0.738 50 10 biogenic KCCARN COc1ccccc1N1CCN(Cc2c(O)c(OC)c(O)c3c2C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]32)CC1 ZINC000079189766 553667380 /nfs/dbraw/zinc/66/73/80/553667380.db2.gz JFEOPCFRJBQWAI-HETCPIBUSA-N 0 0 532.546 0.130 50 10 biogenic KCCARN COc1c(O)c(CN2CCN(CCOc3ccccc3Cl)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000079191086 553667986 /nfs/dbraw/zinc/66/79/86/553667986.db2.gz AVBSEJPKSACLPK-AFOYLGMVSA-N 0 0 581.018 0.649 50 10 biogenic KCCARN COc1c(O)c(CN2CCN(c3ccc(Cl)cc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000079191955 553668286 /nfs/dbraw/zinc/66/82/86/553668286.db2.gz GEBACAUFPFBFRR-LMDIQUGSSA-N 0 0 536.965 0.775 50 10 biogenic KCCARN COc1c(O)c(CN2CCN(Cc3cccc(Cl)c3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000079192066 553668322 /nfs/dbraw/zinc/66/83/22/553668322.db2.gz BVIPIJBTIBJLJK-HETCPIBUSA-N 0 0 550.992 0.771 50 10 biogenic KCCARN COc1cccc(N2CCN(Cc3c(O)c(OC)c(O)c4c3C(=O)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]43)CC2)c1 ZINC000079192314 553668264 /nfs/dbraw/zinc/66/82/64/553668264.db2.gz VRWDIBQFHRMLED-HETCPIBUSA-N 0 0 532.546 0.130 50 10 biogenic KCCARN CCCCN1C(=O)[N-]C(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2C[N@@H+](C)CCN32)C1=O ZINC000097968078 553927493 /nfs/dbraw/zinc/92/74/93/553927493.db2.gz HIAKTWYIOJPKGI-ITICKHJUSA-N 0 0 536.589 0.662 50 10 KCCARN CCCCN1C(=O)[N-]C(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2C[N@@H+](C)CCN32)C1=O ZINC000097968079 553927433 /nfs/dbraw/zinc/92/74/33/553927433.db2.gz HIAKTWYIOJPKGI-ZPBCLNFZSA-N 0 0 536.589 0.662 50 10 KCCARN CC[N@@H+]1CCN2c3ccc(NC=C4C(=O)[N-]C(=O)N(C(C)C)C4=O)cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]2C1 ZINC000097968168 553928806 /nfs/dbraw/zinc/92/88/06/553928806.db2.gz MMPCPWSTMDGFJB-LVSKKATPSA-N 0 0 551.604 0.573 50 10 KCCARN CN1C(=O)N(C)C(=O)C2(Cc3cc(/C=C4\C(=O)[N-]C(=O)N(C(C)(C)C)C4=O)ccc3N3CC[N@H+](C)C[C@@H]32)C1=O ZINC000097968379 553931621 /nfs/dbraw/zinc/93/16/21/553931621.db2.gz VIPVLZRGLSNFAT-XYSGSMRZSA-N 0 0 536.589 0.660 50 10 KCCARN CN1C(=O)N(C)C(=O)C2(Cc3cc(/C=C4\C(=O)[N-]C(=O)N(C(C)(C)C)C4=O)ccc3N3CC[N@H+](C)C[C@H]32)C1=O ZINC000097968380 553931539 /nfs/dbraw/zinc/93/15/39/553931539.db2.gz VIPVLZRGLSNFAT-WPNIOXTASA-N 0 0 536.589 0.660 50 10 KCCARN COCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCNC(=O)[C@@H]2CC(=O)OC)SC1=S ZINC000100837658 554484356 /nfs/dbraw/zinc/48/43/56/554484356.db2.gz FHEGZKWGWVCWAN-CNYBTUBUSA-N 0 0 531.616 0.718 50 10 KCCARN COCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCNC(=O)[C@H]2CC(=O)OC)SC1=S ZINC000100837660 554484301 /nfs/dbraw/zinc/48/43/01/554484301.db2.gz FHEGZKWGWVCWAN-DFSFMLJYSA-N 0 0 531.616 0.718 50 10 KCCARN CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCOC)C1=O ZINC000100839516 554487493 /nfs/dbraw/zinc/48/74/93/554487493.db2.gz ZSJDOSULMKQUQW-WMJYUBJYSA-N 0 0 531.616 0.800 50 10 KCCARN CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCOC)C1=O ZINC000100839518 554487470 /nfs/dbraw/zinc/48/74/70/554487470.db2.gz ZSJDOSULMKQUQW-JORMNFRLSA-N 0 0 531.616 0.800 50 10 KCCARN COCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCNC(=O)[C@@H]2CC(=O)OC)SC1=S ZINC000100845811 554491174 /nfs/dbraw/zinc/49/11/74/554491174.db2.gz SBXRNPJRSOQCFG-JORMNFRLSA-N 0 0 531.616 0.800 50 10 KCCARN COCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCNC(=O)[C@H]2CC(=O)OC)SC1=S ZINC000100845815 554491201 /nfs/dbraw/zinc/49/12/01/554491201.db2.gz SBXRNPJRSOQCFG-WMJYUBJYSA-N 0 0 531.616 0.800 50 10 KCCARN COC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O ZINC000100861730 554495454 /nfs/dbraw/zinc/49/54/54/554495454.db2.gz RVLYWFXFKKHKOJ-KNODJDPOSA-N 0 0 543.627 0.943 50 10 KCCARN COC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O ZINC000100861732 554495818 /nfs/dbraw/zinc/49/58/18/554495818.db2.gz RVLYWFXFKKHKOJ-OOIIRUBYSA-N 0 0 543.627 0.943 50 10 KCCARN COCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCNC(=O)[C@@H]2CC(=O)OC)SC1=S ZINC000100914932 554519313 /nfs/dbraw/zinc/51/93/13/554519313.db2.gz YETZGLLKVQCFST-HEUOVEHFSA-N 0 0 531.616 0.718 50 10 KCCARN COCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCNC(=O)[C@H]2CC(=O)OC)SC1=S ZINC000100914937 554519341 /nfs/dbraw/zinc/51/93/41/554519341.db2.gz YETZGLLKVQCFST-CCAPLTMGSA-N 0 0 531.616 0.718 50 10 KCCARN CN1CCN(C(=O)CCN2C(=O)/C(=C3\SC(=S)N(CCC(=O)N4CCN(C)CC4)C3=O)SC2=S)CC1 ZINC000101000534 554552283 /nfs/dbraw/zinc/55/22/83/554552283.db2.gz IJUKLPGBUCFDSN-ISLYRVAYSA-N 0 0 570.788 0.247 50 10 KCCARN CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(CCOC)C1=O ZINC000101128807 554647105 /nfs/dbraw/zinc/64/71/05/554647105.db2.gz ZSJDOSULMKQUQW-DLEKYWELSA-N 0 0 531.616 0.800 50 10 KCCARN CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(CCOC)C1=O ZINC000101128810 554647063 /nfs/dbraw/zinc/64/70/63/554647063.db2.gz ZSJDOSULMKQUQW-XYGUXCPDSA-N 0 0 531.616 0.800 50 10 KCCARN COCCN1C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C(=O)NC1=S ZINC000101360395 554742258 /nfs/dbraw/zinc/74/22/58/554742258.db2.gz HVMZQSRVPSRNBS-BBLCHGJFSA-N 0 0 540.602 0.845 50 10 KCCARN COCCN1C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C(=O)NC1=S ZINC000101360401 554742231 /nfs/dbraw/zinc/74/22/31/554742231.db2.gz HVMZQSRVPSRNBS-ZUTYSQTGSA-N 0 0 540.602 0.845 50 10 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