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)O[C@@H]1c2c(c3c(n2C#N)C(=O)c2c([O-])cccc2C3=O)[C@H](O)[C@@H](O)[C@@]1(C)O ZINC000005166464 560201186 /nfs/dbraw/zinc/20/11/86/560201186.db2.gz SCLQHBRYNQYXBX-MTQWCTHYSA-N -1 1 412.354 0.061 1 10 in-vitro HCCFMM