smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@H](Cc1cccc(C(N)=[NH2+])c1)[C@@H](C)NC(=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000013443075 581100707 /nfs/dbraw/zinc/10/07/07/581100707.db2.gz UFFFPMTWLAZBPB-FOIQADDNSA-N 2 2 419.485 2.307 1 0 HEAFLP