smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2cc(NC=C3C(=O)N(C)C(=O)N(C)C3=O)c(N3CC[NH+](C)CC3)cc2n(C)c1=O ZINC000408529732 555724142 /nfs/dbraw/zinc/72/41/42/555724142.db2.gz HTKSVQQTQNVJBT-UHFFFAOYSA-N 1 0 441.492 -0.025 40 10 IBCBRO