smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C3 ZINC000084712255 563177525 /nfs/dbraw/zinc/17/75/25/563177525.db2.gz QVUPQEXKTXSMKX-IWUPOPMTSA-N -1 1 438.429 -0.294 10 0 IBAEMM Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C3 ZINC000084712255 563177523 /nfs/dbraw/zinc/17/75/23/563177523.db2.gz QVUPQEXKTXSMKX-IWUPOPMTSA-N -1 1 438.429 -0.294 10 0 IBAEMM Cc1cc([O-])c2c(=O)c3c(cc-2o1)O[C@@H](C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 ZINC000084732398 291307374 /nfs/dbraw/zinc/30/73/74/291307374.db2.gz KHWKLNXMSVVKCH-BQLFOJHWSA-N -1 1 438.429 -0.294 10 0 IBAEMM