smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSCC[C@H](NC(=O)[C@H](CC#Cc1ccccc1F)NC[P@](=O)([O-])O)C(=O)[O-] ZINC000013779370 563006110 /nfs/dbraw/zinc/00/61/10/563006110.db2.gz LITPKWHXBVRJFG-GJZGRUSLSA-N -2 1 432.410 0.983 1 30 ICEFML