smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)Nc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cccc([O-])c1 ZINC000097963969 203975847 /nfs/dbraw/zinc/97/58/47/203975847.db2.gz UXXOUFNYSOXSGQ-CVTQAYBASA-N -2 3 337.339 2.341 50 10 EECAHL CC(=O)Nc1cc([N-]S(=O)(=O)c2ccc(C(C)=O)cc2)ccc1[O-] ZINC000032815426 463396343 /nfs/dbraw/zinc/39/63/43/463396343.db2.gz RADGOHIZNKUTDB-UHFFFAOYSA-N -2 3 348.380 2.354 50 10 EECAHL CC(=O)Nc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cccc([O-])c1 ZINC000101469855 219128367 /nfs/dbraw/zinc/12/83/67/219128367.db2.gz UXXOUFNYSOXSGQ-FZFLATATSA-N -2 3 337.339 2.341 50 10 EECAHL CC(=O)Nc1cc([N-]S(=O)(=O)c2ccc(F)cc2F)ccc1[O-] ZINC000032912535 202241507 /nfs/dbraw/zinc/24/15/07/202241507.db2.gz XWVGILWXNSEOAA-UHFFFAOYSA-N -2 3 342.323 2.430 50 10 EECAHL CC(=O)Nc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc([O-])cc1 ZINC000038261842 213206437 /nfs/dbraw/zinc/20/64/37/213206437.db2.gz QBOYSRYBIKIHOZ-CVTQAYBASA-N -2 3 337.339 2.341 50 10 EECAHL Cc1cc(Br)c(N2C(=O)[N-]C(=O)C(=C[O-])C2=O)cc1C ZINC000101123381 301069215 /nfs/dbraw/zinc/06/92/15/301069215.db2.gz ALWLBROEXJYUAI-YVMONPNESA-N -2 3 339.145 2.091 50 10 EECAHL Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccc(O)c(C(=O)[O-])c1 ZINC000041091168 463466566 /nfs/dbraw/zinc/46/65/66/463466566.db2.gz MZTLMRLIWUBTOP-UHFFFAOYSA-N -2 3 325.317 2.339 50 10 EECAHL CC(=O)Nc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc([O-])cc1 ZINC000101469832 463378705 /nfs/dbraw/zinc/37/87/05/463378705.db2.gz QBOYSRYBIKIHOZ-FZFLATATSA-N -2 3 337.339 2.341 50 10 EECAHL CCOc1ccc(S(=O)(=O)[N-]c2ccc(O)c(C(=O)[O-])c2)cc1 ZINC000000073696 462541462 /nfs/dbraw/zinc/54/14/62/462541462.db2.gz BDXRLTTUPKKFML-UHFFFAOYSA-N -2 3 337.353 2.290 50 10 EECAHL Cc1ccccc1[C@@H]1CN(C(=O)c2cccc(O)c2[O-])C[C@H]1C(=O)[O-] ZINC000092022479 302154434 /nfs/dbraw/zinc/15/44/34/302154434.db2.gz UNQLHYHCPGSCEM-LSDHHAIUSA-N -2 3 341.363 2.347 50 10 EECAHL CC(=O)Nc1cc([N-]S(=O)(=O)c2ccc(F)c(F)c2)ccc1[O-] ZINC000032912817 463400769 /nfs/dbraw/zinc/40/07/69/463400769.db2.gz XUMMWBVSKUDFTP-UHFFFAOYSA-N -2 3 342.323 2.430 50 10 EECAHL O=C([O-])CN1C(=O)/C(=C/c2cc(Cl)ccc2[O-])SC1=S ZINC000003213178 462612561 /nfs/dbraw/zinc/61/25/61/462612561.db2.gz ALVBEVHIYVLGOM-WTKPLQERSA-N -2 3 329.786 2.331 50 10 EECAHL O=C([O-])CSc1cc(O)c2c(c1[O-])C(=O)c1ccccc1C2=O ZINC000015106419 462942269 /nfs/dbraw/zinc/94/22/69/462942269.db2.gz WUDRCNVTNZMZAI-UHFFFAOYSA-N -2 3 330.317 2.050 50 10 EECAHL COc1c([O-])c2c([O-])c(OC)c(-c3ccc(O)c(O)c3)oc-2cc1=O ZINC000006483405 560205908 /nfs/dbraw/zinc/20/59/08/560205908.db2.gz KIGVXRGRNLQNNI-UHFFFAOYSA-N -2 3 346.291 2.300 50 10 biogenic,in-vitro EECAHL