smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(=O)[n-]n3C)CS[C@H]12 ZINC001143912724 1071738548 /nfs/dbraw/zinc/73/85/48/1071738548.db2.gz DGKJNJAQIXYWGO-AMIZOPFISA-N -2 1 423.432 -2.068 20 30 HAEDML