smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc(-c2csc(NC(N)=[NH2+])n2)c1 ZINC000022864774 175235545 /nfs/dbraw/zinc/23/55/45/175235545.db2.gz MSHOPLWIQJBEFT-UHFFFAOYSA-N 1 1 248.311 1.724 30 30 BDECMO