smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CO[P@](=O)([O-])O)N(O)CCCCO ZINC000058638509 182000361 /nfs/dbraw/zinc/00/03/61/182000361.db2.gz XYJLIJWOOPZDNB-UHFFFAOYSA-N -3 2 243.152 -0.914 1 30 in-vitro BBEFLL