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)OS(=O)(=O)c2ccccc21 ZINC000095738315 553711265 /nfs/dbraw/zinc/71/12/65/553711265.db2.gz KIHCHVIVBXSLBU-UHFFFAOYSA-N -2 2 756.827 3.915 50 30 KHEALL