smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1cccc(CSc2nccc(=O)[n-]2)c1 ZINC000020394618 171181155 /nfs/dbraw/zinc/18/11/55/171181155.db2.gz RGFZRJUNNIDELL-UHFFFAOYSA-N -2 1 262.290 1.760 10 0 CDAEML Cc1cccc(NC(=O)N[C@@H](C)c2nn[n-]n2)c1C(=O)[O-] ZINC000071172086 176052325 /nfs/dbraw/zinc/05/23/25/176052325.db2.gz FRWIHIXEHPHLAO-ZETCQYMHSA-N -2 1 290.283 1.089 10 0 CDAEML Cc1cc(=O)[n-]c(S[C@@H]2CCC[C@H]2C(=O)[O-])n1 ZINC000062765342 526121483 /nfs/dbraw/zinc/12/14/83/526121483.db2.gz JUPJDRMIKLAQHP-HTQZYQBOSA-N -2 1 254.311 1.424 10 0 CDAEML C[C@H](c1cccs1)n1c(=O)[n-]nc1SCC(=O)[O-] ZINC000061591759 526155930 /nfs/dbraw/zinc/15/59/30/526155930.db2.gz MVCSJCKNILRFSL-ZCFIWIBFSA-N -2 1 285.350 1.419 10 0 CDAEML COc1cc(C(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])cc(Cl)c1[O-] ZINC000910608383 618311285 /nfs/dbraw/zinc/31/12/85/618311285.db2.gz QZOCOIKXEFHLSE-YUMQZZPRSA-N -2 1 299.710 1.505 10 0 CDAEML O=C([O-])/C(=C\c1cccc2c1NCC2)C[P@@](=O)([O-])O ZINC000089209966 358395703 /nfs/dbraw/zinc/39/57/03/358395703.db2.gz HHUQVUAPLRCDPG-POHAHGRESA-N -2 1 283.220 1.300 10 0 CDAEML C[C@H]1CCCN(C(=O)c2ncccc2[O-])[C@H]1C(=O)[O-] ZINC000235641364 140236352 /nfs/dbraw/zinc/23/63/52/140236352.db2.gz VPDDWRXKFPPPCM-GZMMTYOYSA-N -2 1 264.281 1.113 10 0 CDAEML Cc1cc(C(=O)N[C@H]2CC[C@@H]2C)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000343968181 152373455 /nfs/dbraw/zinc/37/34/55/152373455.db2.gz UICMQQSSXWAAKC-XPUUQOCRSA-N -2 1 288.307 1.273 10 0 CDAEML CCN(C(=O)c1ncccc1[O-])C(C)(C)C(=O)[O-] ZINC000061148940 520125428 /nfs/dbraw/zinc/12/54/28/520125428.db2.gz LUEUDEJSJCFKEP-UHFFFAOYSA-N -2 1 252.270 1.113 10 0 CDAEML Cc1cccc(-n2c(=O)[n-]nc2SCC(=O)[O-])c1 ZINC000061592137 524135512 /nfs/dbraw/zinc/13/55/12/524135512.db2.gz SOQYQCMTFWQPCK-UHFFFAOYSA-N -2 1 265.294 1.046 10 0 CDAEML O=C([O-])c1ncccc1CSc1nccc(=O)[n-]1 ZINC000062765743 526408835 /nfs/dbraw/zinc/40/88/35/526408835.db2.gz 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O=C([O-])CC[C@H]([N-]S(=O)(=O)C(F)F)c1ccccc1 ZINC000037592430 692347764 /nfs/dbraw/zinc/34/77/64/692347764.db2.gz HUMXKMUKOBGMAO-VIFPVBQESA-N -2 1 293.291 1.735 10 0 CDAEML Cc1cccc([C@H](CC(=O)[O-])[N-]S(=O)(=O)C(F)F)c1 ZINC000817419809 723282571 /nfs/dbraw/zinc/28/25/71/723282571.db2.gz HYBHLTDTDJRYPE-VIFPVBQESA-N -2 1 293.291 1.653 10 0 CDAEML CCOCCS(=O)(=O)[N-]c1cc(F)ccc1C(=O)[O-] ZINC000063153641 357508483 /nfs/dbraw/zinc/50/84/83/357508483.db2.gz FLUJGCUZMHJGJD-UHFFFAOYSA-N -2 1 291.300 1.302 10 0 CDAEML Cc1cc(=O)n(-c2ccc(S(=O)(=O)[O-])cc2Cl)[n-]1 ZINC000100386330 358828650 /nfs/dbraw/zinc/82/86/50/358828650.db2.gz FESKPWAXWLIWQX-UHFFFAOYSA-N -2 1 288.712 1.786 10 0 CDAEML Cc1ccc(F)c(-n2c(=O)[n-]nc2SCC(=O)[O-])c1 ZINC000061592153 524779013 /nfs/dbraw/zinc/77/90/13/524779013.db2.gz PNGTWQNFBPZBLX-UHFFFAOYSA-N -2 1 283.284 1.185 10 0 CDAEML C[C@@H]1CC[C@@H](C(=O)[O-])C[C@H]1[N-]S(=O)(=O)C(F)F ZINC000871768814 1165342296 /nfs/dbraw/zinc/34/22/96/1165342296.db2.gz 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