smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)CC[C@H]1C[N@H+](Cc2cc(OC)ccc2O)CC[C@H]1N1CC[NH+](C)CC1 ZINC000020453024 558367084 /nfs/dbraw/zinc/36/70/84/558367084.db2.gz JMPKMAKIXBEISU-FXAWDEMLSA-N 2 0 405.539 1.792 10 10 HDCERP