smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS(=O)(=O)O[C@@H]1[C@H]2C[C@H]([C@H](C(=O)[O-])[C@@H]2c2ccccc2)[C@@H]1OS(C)(=O)=O ZINC000104051657 559157508 /nfs/dbraw/zinc/15/75/08/559157508.db2.gz LKKQCCFGXKTKKV-MTWVNVMRSA-N -1 2 404.462 0.810 40 30 HCEBLM