smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)Cc2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)cc5C(=O)[O-])CC4(C)C)cc3C(=O)[O-] ZINC000049068686 563201003 /nfs/dbraw/zinc/20/10/03/563201003.db2.gz HMHMMHWBIBJFCU-UHFFFAOYSA-N -2 3 458.518 4.752 1 5 JJBFHL