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)NC(=[NH2+])NC(=[NH2+])N1c1cccc(OCc2cccc([N+](=O)[O-])c2)c1 ZINC000001701933 534962175 /nfs/dbraw/zinc/96/21/75/534962175.db2.gz BTWFUYJHQBHKNS-UHFFFAOYSA-N 2 1 368.397 2.359 40 5 in-vitro FEBBMP