smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(C[NH2+]Cc1ccco1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 ZINC000082055866 563172870 /nfs/dbraw/zinc/17/28/70/563172870.db2.gz UIHMIENFNCUFRY-UHFFFAOYSA-N 1 1 448.545 2.279 10 30 IEEEMO