smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)C[C@@H](CC(=O)N[O-])C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC[NH3+])C(C)(C)C ZINC000003870890 560190909 /nfs/dbraw/zinc/19/09/09/560190909.db2.gz LMIQCBIEAHJAMZ-KCQAQPDRSA-N 0 3 415.535 -0.345 40 30 in-vitro HBEBHN