smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCN(C)CCN1C[C@@H](NC(=O)c2cc(C)n(-c3ccc(C(C)C)cc3)c2C)CC1=O ZINC001298846989 1064651327 /nfs/dbraw/zinc/65/13/27/1064651327.db2.gz MWPSKTUDUYSBKP-QFIPXVFZSA-N 0 3 454.615 3.126 20 10 JGCDHN CN(C)c1ccc([C@@H](CNC(=O)CN2C(=S)N=NC2c2ccc(Cl)cc2)N(C)C)cc1 ZINC001304768420 1067859024 /nfs/dbraw/zinc/85/90/24/1067859024.db2.gz LTPYGJSBIRNBNJ-LJQANCHMSA-N 0 3 459.019 3.372 20 10 JGCDHN CN(C)c1ccc([C@@H](CNC(=O)[C@](C)(O)c2ccc(F)c(Br)c2)N(C)C)cc1 ZINC001304768777 1067859524 /nfs/dbraw/zinc/85/95/24/1067859524.db2.gz PJVLDKAZMVPJLU-TZIWHRDSSA-N 0 3 452.368 3.281 20 10 JGCDHN C[C@@H]1C[C@@H](C)CN(C(C)(C)Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N(C)Cc2ccccc2O)C1 ZINC001304912971 1067957188 /nfs/dbraw/zinc/95/71/88/1067957188.db2.gz RZMCJZLBCBZSCQ-SBHAEUEKSA-N 0 3 489.686 3.279 20 10 JGCDHN COC(=O)/C=C\c1ccc(N2CCC[C@H](CN3CCN(c4ccccn4)CC3)C2)c([N+](=O)[O-])c1 ZINC000748307768 1068011601 /nfs/dbraw/zinc/01/16/01/1068011601.db2.gz LTYXAZZDULLKPS-IZUALYBUSA-N 0 3 465.554 3.215 20 10 JGCDHN Cc1ccc(-n2cnnc2SCC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)cc1C ZINC001304769693 1067860263 /nfs/dbraw/zinc/86/02/63/1067860263.db2.gz XNGPZYBAFPSLIT-QFIPXVFZSA-N 0 3 452.628 3.461 20 10 JGCDHN C[C@@H]1C[C@@H](C)CN(C(C)(C)Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N(C)Cc2ccccc2O)C1 ZINC001304912976 1067957326 /nfs/dbraw/zinc/95/73/26/1067957326.db2.gz RZMCJZLBCBZSCQ-SFHLNBCPSA-N 0 3 489.686 3.279 20 10 JGCDHN CC[C@H](C)c1nnc(N2CCN(C(=O)CN(CC)CC)CC2)n1Cc1ccc(N(C)C)c(F)c1 ZINC001305516323 1068764628 /nfs/dbraw/zinc/76/46/28/1068764628.db2.gz YWGCQIBNCNYKFE-IBGZPJMESA-N 0 3 473.641 3.035 20 10 JGCDHN COCCN(C)CCN1C[C@H](NC(=O)c2cc(C)n(-c3ccc(C(C)C)cc3)c2C)CC1=O ZINC001298846988 1064650273 /nfs/dbraw/zinc/65/02/73/1064650273.db2.gz MWPSKTUDUYSBKP-JOCHJYFZSA-N 0 3 454.615 3.126 20 10 JGCDHN Cc1cc(-c2nnc(N3CCS(=O)(=O)CC3)n2CC(C)(C)CN(C)C)c(C)n1-c1ccccc1 ZINC001304196852 1067246466 /nfs/dbraw/zinc/24/64/66/1067246466.db2.gz OKJCQKHZLXRQIU-UHFFFAOYSA-N 0 3 484.670 3.175 20 10 JGCDHN CC[C@@H](C)c1nnc(N2CCN(C(=O)CN(CC)CC)CC2)n1Cc1ccc(N(C)C)c(F)c1 ZINC001305516325 1068764417 /nfs/dbraw/zinc/76/44/17/1068764417.db2.gz YWGCQIBNCNYKFE-LJQANCHMSA-N 0 3 473.641 3.035 20 10 JGCDHN CC(C)Cc1nnc(N2CCN(C3CCOCC3)C[C@H]2C)n1Cc1ccc(N(C)C)c(F)c1 ZINC001302957633 1067529443 /nfs/dbraw/zinc/52/94/43/1067529443.db2.gz ROVQTFPQGQSFSC-LJQANCHMSA-N 0 3 458.626 3.420 20 10 JGCDHN CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@@H]2C[N@H+](Cc3ccccc3)C[C@H]2c2ccccc2)c1 ZINC001304352662 1067393516 /nfs/dbraw/zinc/39/35/16/1067393516.db2.gz PQJWOWAZVQZYHF-XZOQPEGZSA-N 0 3 465.575 3.162 20 10 JGCDHN CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@@H]2C[N@@H+](Cc3ccccc3)C[C@H]2c2ccccc2)c1 ZINC001304352662 1067393525 /nfs/dbraw/zinc/39/35/25/1067393525.db2.gz PQJWOWAZVQZYHF-XZOQPEGZSA-N 0 3 465.575 3.162 20 10 JGCDHN Cc1cc(N(C)C)ccc1Cn1c(C(=O)NC(C)C)nnc1N1CCN(C2CCCCC2)CC1 ZINC001304236680 1067275008 /nfs/dbraw/zinc/27/50/08/1067275008.db2.gz KBELWWGWRZGDDQ-UHFFFAOYSA-N 0 3 467.662 3.294 20 10 JGCDHN CCC(CC)NC(=O)c1nnc(N2C[C@H](C)N(CC)C[C@H]2C)n1Cc1ccc(N(C)C)c(F)c1 ZINC001305744029 1069181873 /nfs/dbraw/zinc/18/18/73/1069181873.db2.gz ZOIQOIYLBLBFNH-ZWKOTPCHSA-N 0 3 473.641 3.369 20 10 JGCDHN CCC(CC)NC(=O)c1nnc(N2C[C@H](C)N(CC)C[C@@H]2C)n1Cc1ccc(N(C)C)c(F)c1 ZINC001305744024 1069181945 /nfs/dbraw/zinc/18/19/45/1069181945.db2.gz ZOIQOIYLBLBFNH-ROUUACIJSA-N 0 3 473.641 3.369 20 10 JGCDHN Cc1cc(N(C)C)ccc1Cn1c(CC(C)(C)C)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 ZINC001304238942 1067277232 /nfs/dbraw/zinc/27/72/32/1067277232.db2.gz ZOKBUEOIYSSRPW-HSZRJFAPSA-N 0 3 481.689 3.032 20 10 JGCDHN Cc1cc(N(C)C)ccc1Cn1c(CC(C)(C)C)nnc1N1CCN(C(=O)[C@@H]2CCCN2C)CC1 ZINC001304238943 1067277271 /nfs/dbraw/zinc/27/72/71/1067277271.db2.gz ZOKBUEOIYSSRPW-QHCPKHFHSA-N 0 3 481.689 3.032 20 10 JGCDHN C[C@@H]1C[C@H](C)CN(C(C)(C)Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N(C)Cc2ccccc2O)C1 ZINC001304912977 1067957206 /nfs/dbraw/zinc/95/72/06/1067957206.db2.gz RZMCJZLBCBZSCQ-SVFBPWRDSA-N 0 3 489.686 3.279 20 10 JGCDHN CCC(CC)NC(=O)c1nnc(N2C[C@@H](C)N(CC)C[C@@H]2C)n1Cc1ccc(N(C)C)c(F)c1 ZINC001305744019 1069181746 /nfs/dbraw/zinc/18/17/46/1069181746.db2.gz ZOIQOIYLBLBFNH-MSOLQXFVSA-N 0 3 473.641 3.369 20 10 JGCDHN Cc1cc(N(C)C)ccc1Cn1c(C(=O)NC(C)C)nnc1N1CCN(CCC(C)(C)C)CC1 ZINC001304237049 1067275427 /nfs/dbraw/zinc/27/54/27/1067275427.db2.gz SJLJOSYSIJYDDQ-UHFFFAOYSA-N 0 3 469.678 3.397 20 10 JGCDHN CN(C)c1ccc([C@H](CNC(=O)[C@](C)(O)c2ccc(F)c(Br)c2)N(C)C)cc1 ZINC001304768774 1067859436 /nfs/dbraw/zinc/85/94/36/1067859436.db2.gz PJVLDKAZMVPJLU-PZJWPPBQSA-N 0 3 452.368 3.281 20 10 JGCDHN CCC(CC)NC(=O)c1nnc(N2C[C@@H](C)N(CC)C[C@H]2C)n1Cc1ccc(N(C)C)c(F)c1 ZINC001305744021 1069181789 /nfs/dbraw/zinc/18/17/89/1069181789.db2.gz ZOIQOIYLBLBFNH-QZTJIDSGSA-N 0 3 473.641 3.369 20 10 JGCDHN COC(=O)/C=C\c1ccc(N2CCC[C@@H](CN3CCN(c4ccccn4)CC3)C2)c([N+](=O)[O-])c1 ZINC000748307767 1068011621 /nfs/dbraw/zinc/01/16/21/1068011621.db2.gz LTYXAZZDULLKPS-FLJMFPIGSA-N 0 3 465.554 3.215 20 10 JGCDHN CN(C)c1ccc([C@H](CNC(=O)CN2C(=S)N=NC2c2ccc(Cl)cc2)N(C)C)cc1 ZINC001304768418 1067858968 /nfs/dbraw/zinc/85/89/68/1067858968.db2.gz LTPYGJSBIRNBNJ-IBGZPJMESA-N 0 3 459.019 3.372 20 10 JGCDHN CN(C)c1ccc([C@H](CNC(=O)[C@@](C)(O)c2ccc(F)c(Br)c2)N(C)C)cc1 ZINC001304768772 1067859338 /nfs/dbraw/zinc/85/93/38/1067859338.db2.gz PJVLDKAZMVPJLU-FPOVZHCZSA-N 0 3 452.368 3.281 20 10 JGCDHN C[C@@H]1C[C@H](C)CN(C(C)(C)Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N(C)Cc2ccccc2O)C1 ZINC001304912978 1067957259 /nfs/dbraw/zinc/95/72/59/1067957259.db2.gz RZMCJZLBCBZSCQ-ZVDOUQERSA-N 0 3 489.686 3.279 20 10 JGCDHN Cc1cc(N(C)C)ccc1Cn1c(CC(C)C)nnc1N1CCN(CC2CCOCC2)CC1 ZINC001304238499 1067276610 /nfs/dbraw/zinc/27/66/10/1067276610.db2.gz RXTYLFWPHSVUMT-UHFFFAOYSA-N 0 3 454.663 3.448 20 10 JGCDHN Cc1ccc(-n2cnnc2SCC(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)cc1C ZINC001304769692 1067860353 /nfs/dbraw/zinc/86/03/53/1067860353.db2.gz XNGPZYBAFPSLIT-JOCHJYFZSA-N 0 3 452.628 3.461 20 10 JGCDHN CC(C)NC(=O)c1nnc(N2CCN(CC3CCCCC3)CC2)n1Cc1ccc(N(C)C)c(F)c1 ZINC001303408931 1067935564 /nfs/dbraw/zinc/93/55/64/1067935564.db2.gz ARCOTJGGBAUBBZ-UHFFFAOYSA-N 0 3 485.652 3.372 20 10 JGCDHN COC(=O)/C=C/c1ccc(N2CCC[C@H](CN3CCN(c4ccccn4)CC3)C2)c([N+](=O)[O-])c1 ZINC000748307769 1068011412 /nfs/dbraw/zinc/01/14/12/1068011412.db2.gz LTYXAZZDULLKPS-ZQAUEJBPSA-N 0 3 465.554 3.215 20 10 JGCDHN COC(=O)/C=C/c1ccc(N2CCC[C@@H](CN3CCN(c4ccccn4)CC3)C2)c([N+](=O)[O-])c1 ZINC000748307766 1068011481 /nfs/dbraw/zinc/01/14/81/1068011481.db2.gz LTYXAZZDULLKPS-DJGBTNNQSA-N 0 3 465.554 3.215 20 10 JGCDHN CN(C)c1ccc([C@@H](CNC(=O)[C@@](C)(O)c2ccc(F)c(Br)c2)N(C)C)cc1 ZINC001304768763 1067859452 /nfs/dbraw/zinc/85/94/52/1067859452.db2.gz PJVLDKAZMVPJLU-CTNGQTDRSA-N 0 3 452.368 3.281 20 10 JGCDHN CCC(CC)NC(=O)c1nnc(N2CCN(CC(C)C)CC2)n1Cc1ccc(N(C)C)cc1C ZINC001305785810 1069288421 /nfs/dbraw/zinc/28/84/21/1069288421.db2.gz LYLZEDCUMZZFFO-UHFFFAOYSA-N 0 3 469.678 3.397 20 10 JGCDHN