smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc([O-])c(C=NC(=S)N=NC([S-])=NCc2cc([N+](=O)[O-])ccc2O)c1 ZINC000016385630 556604348 /nfs/dbraw/zinc/60/43/48/556604348.db2.gz PASXZUGIGKYRRC-ZEELXFFVSA-N -2 2 448.442 2.528 50 30 IFEALL