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-])CCn1cc(/C=C2/C(=O)NC(=O)N=C2[O-])c(-c2cc3ccccc3oc2=O)n1 ZINC000020149229 558340104 /nfs/dbraw/zinc/34/01/04/558340104.db2.gz MROSBBKQPGBNQB-UHFFFAOYSA-N -2 2 422.353 1.721 50 10 HDCALL