smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1sc2[n-]c([C@@H](C)Sc3nc(C(C)(C)C)nc4c3c(=O)n(C)c(=O)n4C)nc(=O)c2c1C ZINC000514291606 1059203181 /nfs/dbraw/zinc/20/31/81/1059203181.db2.gz HIUSLDPGXIYRPV-LLVKDONJSA-N -1 3 544.659 2.961 20 0 KFADHM CCOC(=O)c1sc2[n-]c([C@H](C)Sc3nc(C(C)(C)C)nc4c3c(=O)n(C)c(=O)n4C)nc(=O)c2c1C ZINC000514291609 1059203142 /nfs/dbraw/zinc/20/31/42/1059203142.db2.gz HIUSLDPGXIYRPV-NSHDSACASA-N -1 3 544.659 2.961 20 0 KFADHM Cc1c(C(=O)Nc2ccc(C)cc2C)sc2[n-]c(CN3CCN(C(=O)[C@@H]4CCCO4)CC3)nc(=O)c12 ZINC000514297896 1059144194 /nfs/dbraw/zinc/14/41/94/1059144194.db2.gz WNIHGDDRJZGJNS-IBGZPJMESA-N -1 3 509.632 2.985 20 0 KFADHM Cc1c(C(=O)Nc2ccc(C)cc2C)sc2[n-]c(CN3CCN(C(=O)[C@H]4CCCO4)CC3)nc(=O)c12 ZINC000514297897 1059144238 /nfs/dbraw/zinc/14/42/38/1059144238.db2.gz WNIHGDDRJZGJNS-LJQANCHMSA-N -1 3 509.632 2.985 20 0 KFADHM Cc1cccc(NC(=O)CN2CCN(C(=O)C[N-]S(=O)(=O)c3c(Cl)cccc3Cl)CC2)c1C ZINC000514300708 1059191096 /nfs/dbraw/zinc/19/10/96/1059191096.db2.gz QYFQEEXGWHHMSY-UHFFFAOYSA-N -1 3 513.447 2.671 20 0 KFADHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OC)c(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)c2)cc1 ZINC000514304733 1059213924 /nfs/dbraw/zinc/21/39/24/1059213924.db2.gz XZSFPNNKBHACPY-UHFFFAOYSA-N -1 3 516.576 2.698 20 0 KFADHM CCOc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N3CCN(C(=O)[C@H]4CCCO4)CC3)c2)cc1 ZINC000514380516 1059274263 /nfs/dbraw/zinc/27/42/63/1059274263.db2.gz MCPDHQOXIQVLOX-HSZRJFAPSA-N -1 3 501.605 2.658 20 0 KFADHM CCOc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N3CCN(C(=O)[C@@H]4CCCO4)CC3)c2)cc1 ZINC000514380517 1059282878 /nfs/dbraw/zinc/28/28/78/1059282878.db2.gz MCPDHQOXIQVLOX-QHCPKHFHSA-N -1 3 501.605 2.658 20 0 KFADHM CCOc1ccc([N-]S(=O)(=O)c2cc(NC(=O)CCN3CCN(CCO)CC3)ccc2OC)cc1Br ZINC000514381156 1059225377 /nfs/dbraw/zinc/22/53/77/1059225377.db2.gz ZOICGXLIDMLBLF-UHFFFAOYSA-N -1 3 585.521 2.596 20 0 KFADHM CCOc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N3CCN(CC(=O)N4CCCC4)CC3)c2)cc1 ZINC000514384055 1059299026 /nfs/dbraw/zinc/29/90/26/1059299026.db2.gz LJYIVDWFZQELGV-UHFFFAOYSA-N -1 3 514.648 2.575 20 0 KFADHM CCCCc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N(CC)CC(=O)N[C@@H]3CCS(=O)(=O)C3)c2)cc1 ZINC000514385988 1059312144 /nfs/dbraw/zinc/31/21/44/1059312144.db2.gz YQNZBHSSDMIRDD-JOCHJYFZSA-N -1 3 549.715 2.904 20 0 KFADHM CCCCc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N(CC)CC(=O)N[C@H]3CCS(=O)(=O)C3)c2)cc1 ZINC000514385989 1059312038 /nfs/dbraw/zinc/31/20/38/1059312038.db2.gz YQNZBHSSDMIRDD-QFIPXVFZSA-N -1 3 549.715 2.904 20 0 KFADHM C[C@@H]1C[C@H](C)CN(C(=O)CN2CCN(C(=O)c3ccc(S(=O)(=O)[N-]c4ccccc4F)cc3)CC2)C1 ZINC000514388342 1059323657 /nfs/dbraw/zinc/32/36/57/1059323657.db2.gz RPNDBRQBEWQFRH-BGYRXZFFSA-N -1 3 516.639 2.889 20 0 KFADHM C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(C(=O)c3ccc(S(=O)(=O)[N-]c4ccccc4F)cc3)CC2)C1 ZINC000514388343 1059329719 /nfs/dbraw/zinc/32/97/19/1059329719.db2.gz RPNDBRQBEWQFRH-PMACEKPBSA-N -1 3 516.639 2.889 20 0 KFADHM C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)c3ccc(S(=O)(=O)[N-]c4ccccc4F)cc3)CC2)C1 ZINC000514388346 1059329678 /nfs/dbraw/zinc/32/96/78/1059329678.db2.gz RPNDBRQBEWQFRH-WOJBJXKFSA-N -1 3 516.639 2.889 20 0 KFADHM COCCN(Cc1nc(=O)c2c(C)c(C(=O)Nc3ccc(C)cc3C)sc2[n-]1)[C@H]1CCS(=O)(=O)C1 ZINC000514390005 1059339931 /nfs/dbraw/zinc/33/99/31/1059339931.db2.gz VAQNQEAPSBSZEV-KRWDZBQOSA-N -1 3 518.661 2.798 20 0 KFADHM COCCN(Cc1nc(=O)c2c(C)c(C(=O)Nc3ccc(C)cc3C)sc2[n-]1)[C@@H]1CCS(=O)(=O)C1 ZINC000514390006 1059339965 /nfs/dbraw/zinc/33/99/65/1059339965.db2.gz VAQNQEAPSBSZEV-QGZVFWFLSA-N -1 3 518.661 2.798 20 0 KFADHM COc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N3CCN(CC(=O)N4CCCCC4)CC3)c2)cc1 ZINC000514390087 1059339551 /nfs/dbraw/zinc/33/95/51/1059339551.db2.gz XKBIJHPGHLYHBE-UHFFFAOYSA-N -1 3 514.648 2.575 20 0 KFADHM CSCC[C@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NCc1ccccc1S(=O)(=O)N(C)C ZINC000514392856 1059384515 /nfs/dbraw/zinc/38/45/15/1059384515.db2.gz FKDTVWDXJOMZBA-KRWDZBQOSA-N -1 3 554.543 2.960 20 0 KFADHM CSCC[C@@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NCc1ccccc1S(=O)(=O)N(C)C ZINC000514392857 1059384627 /nfs/dbraw/zinc/38/46/27/1059384627.db2.gz FKDTVWDXJOMZBA-QGZVFWFLSA-N -1 3 554.543 2.960 20 0 KFADHM Cc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1C(=O)NCCCN1C(=O)NC2(CCCC2)C1=O ZINC000514393249 1059380659 /nfs/dbraw/zinc/38/06/59/1059380659.db2.gz UHWSRZOANMCLBB-UHFFFAOYSA-N -1 3 502.568 2.919 20 0 KFADHM COC(=O)c1sc2[n-]c(CSc3nc(C4CC4)nc4c3c(=O)[nH]c(=O)n4C3CC3)nc(=O)c2c1C ZINC000514394656 1059397511 /nfs/dbraw/zinc/39/75/11/1059397511.db2.gz QOAFCODXWYOARV-UHFFFAOYSA-N -1 3 512.573 2.790 20 0 KFADHM Cc1c(C(=O)Nc2ccc(C)cc2C)sc2[n-]c(CN3CCN(CC(=O)NC4CC4)CC3)nc(=O)c12 ZINC000514401041 1059361325 /nfs/dbraw/zinc/36/13/25/1059361325.db2.gz KAXMECNECOZECU-UHFFFAOYSA-N -1 3 508.648 2.558 20 0 KFADHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OC)c(NC(=O)C3CCN(S(=O)(=O)CC)CC3)c2)cc1 ZINC000514401520 1059366468 /nfs/dbraw/zinc/36/64/68/1059366468.db2.gz YACUPYIRUQPEFF-UHFFFAOYSA-N -1 3 525.649 2.895 20 0 KFADHM O=C(CN1CCN(C(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3F)cc2)CC1)N1CCCCCC1 ZINC000514402102 1059363673 /nfs/dbraw/zinc/36/36/73/1059363673.db2.gz FPKRQZKCCFZMEW-UHFFFAOYSA-N -1 3 502.612 2.787 20 0 KFADHM CCC(CC)[C@@H](CNC(=O)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)N1CCOCC1 ZINC000514403288 1059367397 /nfs/dbraw/zinc/36/73/97/1059367397.db2.gz SGYIYUKXGSHOLB-HSZRJFAPSA-N -1 3 515.636 2.936 20 0 KFADHM CCC(CC)[C@H](CNC(=O)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)N1CCOCC1 ZINC000514403289 1059367163 /nfs/dbraw/zinc/36/71/63/1059367163.db2.gz SGYIYUKXGSHOLB-QHCPKHFHSA-N -1 3 515.636 2.936 20 0 KFADHM