smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(C[NH+](CC(=O)[O-])CC(=O)[O-])c(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c2C)OC(=O)c2ccccc21 ZINC000004261882 552454175 /nfs/dbraw/zinc/45/41/75/552454175.db2.gz AGXCADFSYJNMEG-UHFFFAOYSA-N -2 2 720.772 4.366 50 10 KICALL CCc1nnc(NS(=O)(=O)c2ccc(NC=C3C(=O)N(c4ccc(Cl)cc4)N=C3C)cc2)s1 ZINC000100502664 554406365 /nfs/dbraw/zinc/40/63/65/554406365.db2.gz OVMLUVFNPOQLMZ-PDGQHHTCSA-N -2 2 503.009 4.273 50 10 KICALL