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(C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N3CCOCC3)cc1C[NH2+]CC2=O)NCc1ccccc1Cl ZINC000100034967 554187940 /nfs/dbraw/zinc/18/79/40/554187940.db2.gz ZELSOPRQATYWRE-RQPZTNHCSA-N 1 2 553.103 3.386 10 10 KGCELO