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([O-])c1cc(N2C(=O)C=CC2=O)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc21 ZINC000022059358 526348952 /nfs/dbraw/zinc/34/89/52/526348952.db2.gz HFBMFFXWMZRDIY-UHFFFAOYSA-N -1 2 427.368 3.398 10 5 in-vitro IGBELM