smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C)c(S(=O)(=O)Cc2[nH+]ccn2C(C)C)c1 ZINC000160956895 524185869 /nfs/dbraw/zinc/18/58/69/524185869.db2.gz RCENLVNMIKINIA-UHFFFAOYSA-N 1 2 292.404 3.055 10 70 CGIELO COc1ccc[nH+]c1N[C@@H]1CCCc2cc(N)ccc21 ZINC000159504481 372151040 /nfs/dbraw/zinc/15/10/40/372151040.db2.gz UBIHEMRPGJQASH-CQSZACIVSA-N 1 2 269.348 3.162 10 70 CGIELO Cc1cccc(C[N@@H+]2CCO[C@@H](c3nccs3)C2)c1 ZINC000161438258 372326007 /nfs/dbraw/zinc/32/60/07/372326007.db2.gz BHEZLRJWXSZRAN-CQSZACIVSA-N 1 2 274.389 3.025 10 70 CGIELO Cc1cccc(C[N@H+]2CCO[C@@H](c3nccs3)C2)c1 ZINC000161438258 372326010 /nfs/dbraw/zinc/32/60/10/372326010.db2.gz BHEZLRJWXSZRAN-CQSZACIVSA-N 1 2 274.389 3.025 10 70 CGIELO CCCCOC(=O)[C@H](C)[N@@H+]1CCC[C@H](c2nccs2)C1 ZINC000160003050 372203221 /nfs/dbraw/zinc/20/32/21/372203221.db2.gz SXXCAHDTKDBMJE-STQMWFEESA-N 1 2 296.436 3.054 10 70 CGIELO CCCCOC(=O)[C@H](C)[N@H+]1CCC[C@H](c2nccs2)C1 ZINC000160003050 372203229 /nfs/dbraw/zinc/20/32/29/372203229.db2.gz SXXCAHDTKDBMJE-STQMWFEESA-N 1 2 296.436 3.054 10 70 CGIELO CCc1nnc(C[NH2+][C@@H](C)c2ccc(F)c(Cl)c2)[nH]1 ZINC000160380152 372242917 /nfs/dbraw/zinc/24/29/17/372242917.db2.gz LITYCHHCJUIZGO-QMMMGPOBSA-N 1 2 282.750 3.010 10 70 CGIELO CCSCC[N@@H+]1CCC[C@@H]1c1noc(C(C)C)n1 ZINC000160011973 372203272 /nfs/dbraw/zinc/20/32/72/372203272.db2.gz HKLQVXQAEKSVQW-LLVKDONJSA-N 1 2 269.414 3.083 10 70 CGIELO CCSCC[N@H+]1CCC[C@@H]1c1noc(C(C)C)n1 ZINC000160011973 372203277 /nfs/dbraw/zinc/20/32/77/372203277.db2.gz HKLQVXQAEKSVQW-LLVKDONJSA-N 1 2 269.414 3.083 10 70 CGIELO CCn1cc[nH+]c1CSCc1ccc(C(=O)OC)s1 ZINC000159828154 372185316 /nfs/dbraw/zinc/18/53/16/372185316.db2.gz LYVFTGLKAALWOR-UHFFFAOYSA-N 1 2 296.417 3.185 10 70 CGIELO COc1c(C[N@H+](C)Cc2ccccc2Cl)c(C)nn1C ZINC000160820622 372279931 /nfs/dbraw/zinc/27/99/31/372279931.db2.gz CDCDUDDWRQCYQE-UHFFFAOYSA-N 1 2 293.798 3.023 10 70 CGIELO COc1c(C[N@@H+](C)Cc2ccccc2Cl)c(C)nn1C ZINC000160820622 372279936 /nfs/dbraw/zinc/27/99/36/372279936.db2.gz CDCDUDDWRQCYQE-UHFFFAOYSA-N 1 2 293.798 3.023 10 70 CGIELO CCO[C@@H](C)c1noc(C[NH2+][C@@H](C)c2ccccc2C)n1 ZINC000159699086 542150666 /nfs/dbraw/zinc/15/06/66/542150666.db2.gz DZYOXCVHYKXOMX-STQMWFEESA-N 1 2 289.379 3.326 10 70 CGIELO CCc1nnc(C[NH2+][C@H](C)c2ccc(F)c(Cl)c2)[nH]1 ZINC000160380263 372242682 /nfs/dbraw/zinc/24/26/82/372242682.db2.gz LITYCHHCJUIZGO-MRVPVSSYSA-N 1 2 282.750 3.010 10 70 CGIELO CCSCC[N@@H+]1CCC[C@H]1c1noc(C(C)C)n1 ZINC000160012103 372203198 /nfs/dbraw/zinc/20/31/98/372203198.db2.gz HKLQVXQAEKSVQW-NSHDSACASA-N 1 2 269.414 3.083 10 70 CGIELO CCSCC[N@H+]1CCC[C@H]1c1noc(C(C)C)n1 ZINC000160012103 372203204 /nfs/dbraw/zinc/20/32/04/372203204.db2.gz HKLQVXQAEKSVQW-NSHDSACASA-N 1 2 269.414 3.083 10 70 CGIELO C[C@H]1C[N@H+](Cc2ncc(-c3ccccc3F)o2)CCS1 ZINC000160582557 372259515 /nfs/dbraw/zinc/25/95/15/372259515.db2.gz JZSCEUKDLNUSLZ-NSHDSACASA-N 1 2 292.379 3.418 10 70 CGIELO C[C@H]1C[N@@H+](Cc2ncc(-c3ccccc3F)o2)CCS1 ZINC000160582557 372259519 /nfs/dbraw/zinc/25/95/19/372259519.db2.gz JZSCEUKDLNUSLZ-NSHDSACASA-N 1 2 292.379 3.418 10 70 CGIELO Cc1cccc(C[N@@H+]2CCO[C@H](c3nccs3)C2)c1 ZINC000161438112 372325505 /nfs/dbraw/zinc/32/55/05/372325505.db2.gz BHEZLRJWXSZRAN-AWEZNQCLSA-N 1 2 274.389 3.025 10 70 CGIELO Cc1cccc(C[N@H+]2CCO[C@H](c3nccs3)C2)c1 ZINC000161438112 372325511 /nfs/dbraw/zinc/32/55/11/372325511.db2.gz BHEZLRJWXSZRAN-AWEZNQCLSA-N 1 2 274.389 3.025 10 70 CGIELO CCO[C@H](C)c1noc(C[NH2+][C@@H](C)c2ccccc2C)n1 ZINC000159699238 542150643 /nfs/dbraw/zinc/15/06/43/542150643.db2.gz DZYOXCVHYKXOMX-QWHCGFSZSA-N 1 2 289.379 3.326 10 70 CGIELO CCCCOC(=O)[C@@H](C)[N@@H+]1CCC[C@H](c2nccs2)C1 ZINC000160002910 372203510 /nfs/dbraw/zinc/20/35/10/372203510.db2.gz SXXCAHDTKDBMJE-OLZOCXBDSA-N 1 2 296.436 3.054 10 70 CGIELO CCCCOC(=O)[C@@H](C)[N@H+]1CCC[C@H](c2nccs2)C1 ZINC000160002910 372203519 /nfs/dbraw/zinc/20/35/19/372203519.db2.gz SXXCAHDTKDBMJE-OLZOCXBDSA-N 1 2 296.436 3.054 10 70 CGIELO COc1c(C[N@H+](C)Cc2cccc(Cl)c2)c(C)nn1C ZINC000161131744 372304221 /nfs/dbraw/zinc/30/42/21/372304221.db2.gz PGKAKLXXZWQENH-UHFFFAOYSA-N 1 2 293.798 3.023 10 70 CGIELO COc1c(C[N@@H+](C)Cc2cccc(Cl)c2)c(C)nn1C ZINC000161131744 372304229 /nfs/dbraw/zinc/30/42/29/372304229.db2.gz PGKAKLXXZWQENH-UHFFFAOYSA-N 1 2 293.798 3.023 10 70 CGIELO CC(C)n1cc[nH+]c1CS(=O)(=O)c1ccc(Cl)cc1 ZINC000160956086 276086375 /nfs/dbraw/zinc/08/63/75/276086375.db2.gz MOWQFJIPMXTPNC-UHFFFAOYSA-N 1 2 298.795 3.091 10 70 CGIELO Fc1ccc(C[NH+]2CCC(c3ccn[nH]3)CC2)cc1F ZINC000160539185 346171609 /nfs/dbraw/zinc/17/16/09/346171609.db2.gz PNLJETSIMRCCDA-UHFFFAOYSA-N 1 2 277.318 3.068 10 70 CGIELO COc1ccc[nH+]c1N[C@H]1CCCc2cc(N)ccc21 ZINC000159504618 372150918 /nfs/dbraw/zinc/15/09/18/372150918.db2.gz UBIHEMRPGJQASH-AWEZNQCLSA-N 1 2 269.348 3.162 10 70 CGIELO COc1c(C[N@H+](C)Cc2ccc(Cl)cc2)c(C)nn1C ZINC000160810086 372276733 /nfs/dbraw/zinc/27/67/33/372276733.db2.gz KZGSXPCUBBKYJT-UHFFFAOYSA-N 1 2 293.798 3.023 10 70 CGIELO COc1c(C[N@@H+](C)Cc2ccc(Cl)cc2)c(C)nn1C ZINC000160810086 372276736 /nfs/dbraw/zinc/27/67/36/372276736.db2.gz KZGSXPCUBBKYJT-UHFFFAOYSA-N 1 2 293.798 3.023 10 70 CGIELO Fc1cccc(C[NH+]2CCC(c3ccn[nH]3)CC2)c1F ZINC000160536603 372255538 /nfs/dbraw/zinc/25/55/38/372255538.db2.gz JFKKLSKLBUHPSG-UHFFFAOYSA-N 1 2 277.318 3.068 10 70 CGIELO