smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)[O-])ccc1-c1ccc(Cl)cc1[O-] ZINC000072266232 222218435 /nfs/dbraw/zinc/21/84/35/222218435.db2.gz OUYJAZKBQVDHOF-UHFFFAOYSA-N -2 3 398.846 3.928 10 10 in-vivo GHCEHL