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)c1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@H](c4ccc(N(C)C)cc4)[C@@H]3C1=O)CCCC2 ZINC000006144420 552546391 /nfs/dbraw/zinc/54/63/91/552546391.db2.gz SCUKSXPNAKBVMB-GVAUOCQISA-N 0 3 531.634 4.531 40 10 KJCBHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000006144458 552546696 /nfs/dbraw/zinc/54/66/96/552546696.db2.gz SWBOOCXVDUTPMY-SDHSZQHLSA-N 0 3 519.985 4.634 40 10 KJCBHN CN(C)CCOC(=O)c1ccc(NC(=O)CCCCCN2C(=O)/C(=C/c3ccccc3)SC2=S)cc1 ZINC000008819689 553154489 /nfs/dbraw/zinc/15/44/89/553154489.db2.gz VJPGJVYILQIDDC-NMWGTECJSA-N 0 3 525.696 4.805 40 10 KJCBHN CN(C)CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)cc1 ZINC000008820501 553155435 /nfs/dbraw/zinc/15/54/35/553155435.db2.gz YDGBEDYOBDYXJS-NGFKQFCPSA-N 0 3 523.680 4.581 40 10 KJCBHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000009210169 553220591 /nfs/dbraw/zinc/22/05/91/553220591.db2.gz WJWWTLYHMHXMSD-NXCFDTQHSA-N 0 3 516.554 4.501 40 10 KJCBHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000011907986 553348505 /nfs/dbraw/zinc/34/85/05/553348505.db2.gz SWBOOCXVDUTPMY-SDHOMARFSA-N 0 3 519.985 4.634 40 10 KJCBHN CN(C)c1ccc([C@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000017732100 553599655 /nfs/dbraw/zinc/59/96/55/553599655.db2.gz LUDNBEDYZWKYCU-PVHODMMVSA-N 0 3 508.534 4.865 40 10 KJCBHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(N(C)C)cc4)[C@@H]3C1=O)CCCC2 ZINC000017994111 553601400 /nfs/dbraw/zinc/60/14/00/553601400.db2.gz SCUKSXPNAKBVMB-SDHOMARFSA-N 0 3 531.634 4.531 40 10 KJCBHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000018115016 553604709 /nfs/dbraw/zinc/60/47/09/553604709.db2.gz WJWWTLYHMHXMSD-ZNZIZOMTSA-N 0 3 516.554 4.501 40 10 KJCBHN C/C=C(\C)c1cc(=O)c2c(C)cc3c(c2o1)C(=O)c1c([O-])c([C@@H]2C[C@@](C)([NH+](C)C)[C@H](O)[C@H](C)O2)cc([C@@H]2C[C@H](N(C)C)[C@H](O)[C@H](C)O2)c1C3=O ZINC000082186460 553675442 /nfs/dbraw/zinc/67/54/42/553675442.db2.gz MFTJRTUKCOVIMD-BYGRHIMGSA-N 0 3 688.818 4.678 40 10 in-vitro KJCBHN C/C=C(\C)c1cc(=O)c2c(C)cc3c(c2o1)C(=O)c1c([O-])c([C@H]2C[C@@](C)([NH+](C)C)[C@H](O)[C@H](C)O2)cc([C@@H]2C[C@H](N(C)C)[C@H](O)[C@H](C)O2)c1C3=O ZINC000082186463 553675498 /nfs/dbraw/zinc/67/54/98/553675498.db2.gz MFTJRTUKCOVIMD-MBWDVDNASA-N 0 3 688.818 4.678 40 10 in-vitro KJCBHN C/C=C(/C)c1cc(=O)c2c(C)cc3c(c2o1)C(=O)c1c([O-])c([C@@H]2C[C@@](C)([NH+](C)C)[C@H](O)[C@H](C)O2)cc([C@@H]2C[C@H](N(C)C)[C@H](O)[C@H](C)O2)c1C3=O ZINC000085840853 553687103 /nfs/dbraw/zinc/68/71/03/553687103.db2.gz MFTJRTUKCOVIMD-SQOCNNSZSA-N 0 3 688.818 4.678 40 10 KJCBHN C/C=C(/C)c1cc(=O)c2c(C)cc3c(c2o1)C(=O)c1c([O-])c([C@H]2C[C@@](C)([NH+](C)C)[C@H](O)[C@H](C)O2)cc([C@@H]2C[C@H](N(C)C)[C@H](O)[C@H](C)O2)c1C3=O ZINC000085840857 553687197 /nfs/dbraw/zinc/68/71/97/553687197.db2.gz MFTJRTUKCOVIMD-MUTQFMDTSA-N 0 3 688.818 4.678 40 10 KJCBHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000100766650 554470358 /nfs/dbraw/zinc/47/03/58/554470358.db2.gz SWBOOCXVDUTPMY-DSITVLBTSA-N 0 3 519.985 4.634 40 10 KJCBHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000100766661 554470191 /nfs/dbraw/zinc/47/01/91/554470191.db2.gz SWBOOCXVDUTPMY-GVAUOCQISA-N 0 3 519.985 4.634 40 10 KJCBHN CCN(CC)CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3cccc(OC)c3)SC2=S)cc1 ZINC000101002689 554553122 /nfs/dbraw/zinc/55/31/22/554553122.db2.gz RQSOHBDQUMHGHQ-CLCOLTQESA-N 0 3 555.722 4.814 40 10 KJCBHN CCN(CC)CCOC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3F)SC2=S)cc1 ZINC000101003287 554553347 /nfs/dbraw/zinc/55/33/47/554553347.db2.gz KQPDCWPZYXMWFS-XLNRJJMWSA-N 0 3 529.659 4.554 40 10 KJCBHN COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ccc(C(=O)OCCN(C)C)cc3)C2=O)cc1 ZINC000101006674 554554375 /nfs/dbraw/zinc/55/43/75/554554375.db2.gz GTKDFGPRYAXTNK-CLCOLTQESA-N 0 3 555.722 4.814 40 10 KJCBHN COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ccc(C(=O)OCCN(C)C)cc3)C2=O)cc1OC ZINC000101006830 554554592 /nfs/dbraw/zinc/55/45/92/554554592.db2.gz RYSOBKPUWWHILF-PLRJNAJWSA-N 0 3 585.748 4.823 40 10 KJCBHN CN(C)CCOC(=O)c1ccc(NC(=O)CCCCCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)cc1 ZINC000101007002 554554798 /nfs/dbraw/zinc/55/47/98/554554798.db2.gz VSOOHXMHOCJJQE-ULJHMMPZSA-N 0 3 569.705 4.534 40 10 KJCBHN COC(=O)c1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ccc(C(=O)OCCN(C)C)cc3)C2=O)cc1 ZINC000101007138 554554985 /nfs/dbraw/zinc/55/49/85/554554985.db2.gz CKMGFUUWAJEMPI-CLCOLTQESA-N 0 3 583.732 4.592 40 10 KJCBHN CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCCC(=O)Nc2ccc(C(=O)OCCN(C)C)cc2)C1=O ZINC000101007779 554555684 /nfs/dbraw/zinc/55/56/84/554555684.db2.gz SFCHJDNGJXFQLD-SQYPFMSLSA-N 0 3 537.707 4.971 40 10 KJCBHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@H](c4ccc(N(C)C)cc4)[C@H]3C1=O)CCCC2 ZINC000101125727 554645194 /nfs/dbraw/zinc/64/51/94/554645194.db2.gz SCUKSXPNAKBVMB-SDHSZQHLSA-N 0 3 531.634 4.531 40 10 KJCBHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(N(C)C)cc4)[C@H]3C1=O)CCCC2 ZINC000101125731 554645161 /nfs/dbraw/zinc/64/51/61/554645161.db2.gz SCUKSXPNAKBVMB-DSITVLBTSA-N 0 3 531.634 4.531 40 10 KJCBHN CN(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101130724 554650023 /nfs/dbraw/zinc/65/00/23/554650023.db2.gz LUDNBEDYZWKYCU-QKDODKLFSA-N 0 3 508.534 4.865 40 10 KJCBHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000101170691 554661707 /nfs/dbraw/zinc/66/17/07/554661707.db2.gz WJWWTLYHMHXMSD-GSDHBNRESA-N 0 3 516.554 4.501 40 10 KJCBHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000101170694 554661775 /nfs/dbraw/zinc/66/17/75/554661775.db2.gz WJWWTLYHMHXMSD-CYXNTTPDSA-N 0 3 516.554 4.501 40 10 KJCBHN CN(C)c1ccc([C@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102749515 555043735 /nfs/dbraw/zinc/04/37/35/555043735.db2.gz LUDNBEDYZWKYCU-KWXIBIRDSA-N 0 3 508.534 4.865 40 10 KJCBHN CC1(C)COCCC[C@H]2CN(Cc3ccc(O)c(O)c3)CC[C@H]2CC(=O)N(CC2CCC(F)(F)CC2)C[C@@H]1O ZINC001534612129 1067200419 /nfs/dbraw/zinc/20/04/19/1067200419.db2.gz HHAKTVQDZURBRI-DPZBCOQUSA-N 0 3 552.703 4.778 40 10 KJCBHN CC(C)N1CCN(c2ccc(OCC3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 ZINC001560407603 1067205915 /nfs/dbraw/zinc/20/59/15/1067205915.db2.gz UAORRPHZPSXDEU-SANMLTNESA-N 0 3 531.464 4.626 40 10 KJCBHN