smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N[C@@H](CSc1c(N)c(=O)cc2oc3ccc(C(=O)[O-])cc3nc1-2)C(=O)[O-] ZINC000015264106 560229918 /nfs/dbraw/zinc/22/99/18/560229918.db2.gz KUPQDUIOULXTJZ-JTQLQIEISA-N -2 0 417.399 1.255 10 5 in-vitro HDBERL