smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]21 ZINC000239322021 568911234 /nfs/dbraw/zinc/91/12/34/568911234.db2.gz JBIWCJUYHHGXTC-HDPJUZMGSA-N -2 2 444.440 -0.348 50 30 IBEALL