smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC1(C[N-]S(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccn2)CC1 ZINC000064528229 562707273 /nfs/dbraw/zinc/70/72/73/562707273.db2.gz NHSFQIHOYMIPMW-UHFFFAOYSA-N -1 0 608.686 3.284 20 0 in-vivo KGADRM O=C(c1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000514295279 1059189476 /nfs/dbraw/zinc/18/94/76/1059189476.db2.gz BHVWXXRIQGVOLU-IBGZPJMESA-N -1 0 512.415 3.258 20 0 KGADRM O=C(c1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000514295280 1059189447 /nfs/dbraw/zinc/18/94/47/1059189447.db2.gz BHVWXXRIQGVOLU-LJQANCHMSA-N -1 0 512.415 3.258 20 0 KGADRM COc1ccc(C(=O)N2CCC(C(=O)N(C)C)CC2)cc1S(=O)(=O)[N-]c1ccc(Br)cc1 ZINC000514295284 1059195912 /nfs/dbraw/zinc/19/59/12/1059195912.db2.gz BIXRECWEPWJWEK-UHFFFAOYSA-N -1 0 524.437 3.199 20 0 KGADRM COc1cc(OC)c([N-]S(=O)(=O)c2cc(C(=O)NCC(C)(C)N3CCOCC3)ccc2OC)cc1Cl ZINC000514295291 1059195860 /nfs/dbraw/zinc/19/58/60/1059195860.db2.gz BSHKJHMBQKQGHL-UHFFFAOYSA-N -1 0 542.054 3.007 20 0 KGADRM O=S(=O)([N-]c1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1)c1cc(Cl)cc(Cl)c1 ZINC000514295526 1059204391 /nfs/dbraw/zinc/20/43/91/1059204391.db2.gz CAPWUZSHUSZJMI-KRWDZBQOSA-N -1 0 550.486 3.406 20 0 KGADRM O=S(=O)([N-]c1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1)c1cc(Cl)cc(Cl)c1 ZINC000514295530 1059204263 /nfs/dbraw/zinc/20/42/63/1059204263.db2.gz CAPWUZSHUSZJMI-QGZVFWFLSA-N -1 0 550.486 3.406 20 0 KGADRM COc1ccc(NC(C)=O)cc1S(=O)(=O)[N-]c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 ZINC000514295588 1059204784 /nfs/dbraw/zinc/20/47/84/1059204784.db2.gz COCSYSWVXLWIJV-UHFFFAOYSA-N -1 0 502.014 3.282 20 0 KGADRM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)[C@H](CSC)N3C(=O)[C@H]4CCCC[C@@H]4C3=O)ccc2OC)cc1 ZINC000514295809 1059202027 /nfs/dbraw/zinc/20/20/27/1059202027.db2.gz FTXZCOINPUXOOI-ACRUOGEOSA-N -1 0 561.682 3.350 20 0 KGADRM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)[C@H](CSC)N3C(=O)[C@@H]4CCCC[C@@H]4C3=O)ccc2OC)cc1 ZINC000514295810 1059202147 /nfs/dbraw/zinc/20/21/47/1059202147.db2.gz FTXZCOINPUXOOI-HBMCJLEFSA-N -1 0 561.682 3.350 20 0 KGADRM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)[C@H](CSC)N3C(=O)[C@@H]4CCCC[C@H]4C3=O)ccc2OC)cc1 ZINC000514295811 1059202069 /nfs/dbraw/zinc/20/20/69/1059202069.db2.gz FTXZCOINPUXOOI-NJYVYQBISA-N -1 0 561.682 3.350 20 0 KGADRM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)[C@@H](CSC)N3C(=O)[C@@H]4CCCC[C@@H]4C3=O)ccc2OC)cc1 ZINC000514295812 1059202000 /nfs/dbraw/zinc/20/20/00/1059202000.db2.gz FTXZCOINPUXOOI-QHAWAJNXSA-N -1 0 561.682 3.350 20 0 KGADRM COCCn1c(-c2cc(Br)c([O-])c(Br)c2)nc2c1c(=O)[nH]c(=O)n2CC(C)C ZINC000514295989 1059200476 /nfs/dbraw/zinc/20/04/76/1059200476.db2.gz DQVDVHJTRXHKIS-UHFFFAOYSA-N -1 0 516.190 3.499 20 0 KGADRM CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c([N-]S(=O)(=O)c2ccccc2C(F)(F)F)c1 ZINC000514296094 1059198726 /nfs/dbraw/zinc/19/87/26/1059198726.db2.gz GCPPHPTYLVOTFQ-UHFFFAOYSA-N 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LVGPPJCNNDUMMD-MAUKXSAKSA-N -1 0 556.728 3.167 20 0 KGADRM COC(=O)c1sc(S(=O)(=O)[N-][C@@H](CCSC)C(=O)N[C@H](C)CCc2ccccc2)c(C(=O)OC)c1C ZINC000514296451 1059215117 /nfs/dbraw/zinc/21/51/17/1059215117.db2.gz LVGPPJCNNDUMMD-QAPCUYQASA-N -1 0 556.728 3.167 20 0 KGADRM COC(=O)c1sc(S(=O)(=O)[N-][C@@H](CCSC)C(=O)N[C@@H](C)CCc2ccccc2)c(C(=O)OC)c1C ZINC000514296452 1059215080 /nfs/dbraw/zinc/21/50/80/1059215080.db2.gz LVGPPJCNNDUMMD-YJBOKZPZSA-N -1 0 556.728 3.167 20 0 KGADRM COC(=O)c1sc(S(=O)(=O)[N-][C@@H](CCSC)C(=O)Nc2cccc(Cl)c2)c(C(=O)OC)c1C ZINC000514296458 1059214953 /nfs/dbraw/zinc/21/49/53/1059214953.db2.gz MBSYYUOZUVXNTF-AWEZNQCLSA-N -1 0 535.065 3.322 20 0 KGADRM COC(=O)c1sc(S(=O)(=O)[N-][C@H](CCSC)C(=O)Nc2cccc(Cl)c2)c(C(=O)OC)c1C ZINC000514296459 1059214995 /nfs/dbraw/zinc/21/49/95/1059214995.db2.gz MBSYYUOZUVXNTF-CQSZACIVSA-N -1 0 535.065 3.322 20 0 KGADRM Cc1ccc(C)c(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCOCC3)ccc2OCC(F)(F)F)c1 ZINC000514296698 1059213434 /nfs/dbraw/zinc/21/34/34/1059213434.db2.gz KBVRSVLOHNOKQQ-UHFFFAOYSA-N -1 0 508.540 3.066 20 0 KGADRM COC(=O)c1sc(S(=O)(=O)[N-][C@H](CCSC)C(=O)Nc2cc(Cl)ccc2OC)c(C(=O)OC)c1C ZINC000514296806 1059210242 /nfs/dbraw/zinc/21/02/42/1059210242.db2.gz OHQDFBAMWAUNQK-CYBMUJFWSA-N -1 0 565.091 3.330 20 0 KGADRM COC(=O)c1sc(S(=O)(=O)[N-][C@@H](CCSC)C(=O)Nc2cc(Cl)ccc2OC)c(C(=O)OC)c1C ZINC000514296810 1059210840 /nfs/dbraw/zinc/21/08/40/1059210840.db2.gz OHQDFBAMWAUNQK-ZDUSSCGKSA-N -1 0 565.091 3.330 20 0 KGADRM CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c([N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)c1 ZINC000514296987 1059209274 /nfs/dbraw/zinc/20/92/74/1059209274.db2.gz LWMQZGKJUUVGGH-UHFFFAOYSA-N -1 0 521.583 3.373 20 0 KGADRM CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c([N-]S(=O)(=O)c2cc(Br)ccc2OC)c1 ZINC000514297048 1059208284 /nfs/dbraw/zinc/20/82/84/1059208284.db2.gz MRRFEMGFKNJQJP-UHFFFAOYSA-N -1 0 562.508 3.126 20 0 KGADRM COc1ccc(C(=O)N[C@@H]2CCCC[C@H]2C)cc1S(=O)(=O)[N-]c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000514297209 1059206901 /nfs/dbraw/zinc/20/69/01/1059206901.db2.gz QQFICVTYQVUKPI-DYESRHJHSA-N -1 0 586.132 3.479 20 0 KGADRM COc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2C)cc1S(=O)(=O)[N-]c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000514297210 1059206971 /nfs/dbraw/zinc/20/69/71/1059206971.db2.gz QQFICVTYQVUKPI-LAUBAEHRSA-N -1 0 586.132 3.479 20 0 KGADRM COc1ccc(C(=O)N[C@H]2CCCC[C@H]2C)cc1S(=O)(=O)[N-]c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000514297212 1059207011 /nfs/dbraw/zinc/20/70/11/1059207011.db2.gz QQFICVTYQVUKPI-UTKZUKDTSA-N -1 0 586.132 3.479 20 0 KGADRM COc1ccc(C(=O)N[C@H]2CCCC[C@@H]2C)cc1S(=O)(=O)[N-]c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000514297213 1059206771 /nfs/dbraw/zinc/20/67/71/1059206771.db2.gz QQFICVTYQVUKPI-UWJYYQICSA-N -1 0 586.132 3.479 20 0 KGADRM CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1 ZINC000514297347 1059218426 /nfs/dbraw/zinc/21/84/26/1059218426.db2.gz SBXKNPYZFGTDJW-NRFANRHFSA-N -1 0 566.474 3.112 20 0 KGADRM CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)cc1 ZINC000514297350 1059218356 /nfs/dbraw/zinc/21/83/56/1059218356.db2.gz SBXKNPYZFGTDJW-OAQYLSRUSA-N -1 0 566.474 3.112 20 0 KGADRM COC(=O)c1sc(S(=O)(=O)[N-][C@@H](CCSC)C(=O)N(C)Cc2ccccc2Cl)c(C(=O)OC)c1C ZINC000514297404 1059226175 /nfs/dbraw/zinc/22/61/75/1059226175.db2.gz UCEKAVOUDJARER-INIZCTEOSA-N -1 0 563.119 3.342 20 0 KGADRM COC(=O)c1sc(S(=O)(=O)[N-][C@H](CCSC)C(=O)N(C)Cc2ccccc2Cl)c(C(=O)OC)c1C ZINC000514297407 1059226138 /nfs/dbraw/zinc/22/61/38/1059226138.db2.gz UCEKAVOUDJARER-MRXNPFEDSA-N -1 0 563.119 3.342 20 0 KGADRM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)CN3C(=O)[C@@H]4CCCC[C@@H]4C3=O)ccc2OC)cc1Br ZINC000514297455 1059226950 /nfs/dbraw/zinc/22/69/50/1059226950.db2.gz UIRFIQOMEZQBBG-CALCHBBNSA-N -1 0 580.457 3.381 20 0 KGADRM O=S(=O)([N-]c1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F)c1ccc(Cl)s1 ZINC000514297597 1059224544 /nfs/dbraw/zinc/22/45/44/1059224544.db2.gz PSNMDGJYPOWAFZ-UHFFFAOYSA-N -1 0 520.960 3.164 20 0 KGADRM C[C@H]1CCCN(S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(C(=O)NCC(F)(F)F)cc3)cc2)C1 ZINC000514297687 1059220875 /nfs/dbraw/zinc/22/08/75/1059220875.db2.gz QWESIYLTQGUSKS-HNNXBMFYSA-N -1 0 519.567 3.200 20 0 KGADRM C[C@@H]1CCCN(S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(C(=O)NCC(F)(F)F)cc3)cc2)C1 ZINC000514297689 1059220845 /nfs/dbraw/zinc/22/08/45/1059220845.db2.gz QWESIYLTQGUSKS-OAHLLOKOSA-N -1 0 519.567 3.200 20 0 KGADRM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)CN3C(=O)[C@@H]4CCCC[C@H]4C3=O)ccc2OC)cc1Br ZINC000514297732 1059221413 /nfs/dbraw/zinc/22/14/13/1059221413.db2.gz UIRFIQOMEZQBBG-IAGOWNOFSA-N -1 0 580.457 3.381 20 0 KGADRM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)ccc2OC)cc1Br ZINC000514297734 1059221483 /nfs/dbraw/zinc/22/14/83/1059221483.db2.gz UIRFIQOMEZQBBG-IRXDYDNUSA-N -1 0 580.457 3.381 20 0 KGADRM COc1cc(OC)c([N-]S(=O)(=O)c2ccc(C)c(C(=O)N3CCN(C(=O)C(C)C)CC3)c2)cc1Cl ZINC000514297815 1059220219 /nfs/dbraw/zinc/22/02/19/1059220219.db2.gz VBLBAFYQWOVDRW-UHFFFAOYSA-N -1 0 524.039 3.407 20 0 KGADRM COCCOc1ccc(C(F)(F)F)cc1[N-]S(=O)(=O)c1sc(C(=O)OC)c(C)c1C(=O)OC ZINC000514298207 1059219127 /nfs/dbraw/zinc/21/91/27/1059219127.db2.gz WUQPDTCIAAHBME-UHFFFAOYSA-N -1 0 511.496 3.475 20 0 KGADRM CCOc1ccc([N-]S(=O)(=O)c2cc(NC(=O)CCN3CCN(C(=O)[C@@H]4CCCO4)CC3)ccc2OC)cc1Br ZINC000514298223 1059219223 /nfs/dbraw/zinc/21/92/23/1059219223.db2.gz XIGGSPOXMBXBRU-DEOSSOPVSA-N -1 0 639.569 3.309 20 0 KGADRM CCOc1ccc([N-]S(=O)(=O)c2cc(NC(=O)CCN3CCN(C(=O)[C@H]4CCCO4)CC3)ccc2OC)cc1Br ZINC000514298224 1059219143 /nfs/dbraw/zinc/21/91/43/1059219143.db2.gz XIGGSPOXMBXBRU-XMMPIXPASA-N -1 0 639.569 3.309 20 0 KGADRM COc1ccc(S(=O)(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2CC(=O)[O-])cc1Br ZINC000514298284 1059227686 /nfs/dbraw/zinc/22/76/86/1059227686.db2.gz ZEJBYSIPKUUVMG-INIZCTEOSA-N -1 0 500.367 3.238 20 0 KGADRM COc1ccc(S(=O)(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2CC(=O)[O-])cc1Br ZINC000514298285 1059227503 /nfs/dbraw/zinc/22/75/03/1059227503.db2.gz ZEJBYSIPKUUVMG-MRXNPFEDSA-N -1 0 500.367 3.238 20 0 KGADRM O=S(=O)([N-]c1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000514298296 1059227629 /nfs/dbraw/zinc/22/76/29/1059227629.db2.gz ZNXYEVBOGREVFF-UHFFFAOYSA-N -1 0 519.567 3.127 20 0 KGADRM CCOc1ccc(NC(=O)[C@H](CCSC)[N-]S(=O)(=O)c2sc(C(=O)OC)c(C)c2C(=O)OC)cc1S(=O)(=O)N1CCCCC1 ZINC000514298654 1059232546 /nfs/dbraw/zinc/23/25/46/1059232546.db2.gz DUEDVQYEKDTLDH-IBGZPJMESA-N -1 0 691.872 3.242 20 0 KGADRM CCOc1ccc(NC(=O)[C@@H](CCSC)[N-]S(=O)(=O)c2sc(C(=O)OC)c(C)c2C(=O)OC)cc1S(=O)(=O)N1CCCCC1 ZINC000514298655 1059232579 /nfs/dbraw/zinc/23/25/79/1059232579.db2.gz DUEDVQYEKDTLDH-LJQANCHMSA-N -1 0 691.872 3.242 20 0 KGADRM CCN(CC)S(=O)(=O)c1ccc(N(C)C)c([N-]S(=O)(=O)c2cc(OC)c(OC)cc2Br)c1 ZINC000514299202 1059228081 /nfs/dbraw/zinc/22/80/81/1059228081.db2.gz COZMDNBOTYFZPY-UHFFFAOYSA-N -1 0 550.497 3.364 20 0 KGADRM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)CCN3C(=O)NC4(CCCC4)C3=O)ccc2OC)cc1Br ZINC000514299867 1059237847 /nfs/dbraw/zinc/23/78/47/1059237847.db2.gz JPIFCONGMREUSW-UHFFFAOYSA-N 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