smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc([O-])c2c(c1)C(=O)c1cc(C)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O ZINC000033832439 563084884 /nfs/dbraw/zinc/08/48/84/563084884.db2.gz WLXGUTUUWXVZNM-DQMLXFRHSA-N -1 3 446.408 -0.337 40 10 in-vitro IBCBHM