smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+][C@@H](Cc1ccc(OC(=O)[C@H](O)COP(=O)([O-])[O-])cc1)C(=O)ON1C(=O)CCC1=O ZINC001218439683 1068399777 /nfs/dbraw/zinc/39/97/77/1068399777.db2.gz CTOWMUCGWWJADK-NWDGAFQWSA-N -1 2 446.305 -1.461 20 30 IAEDLM