smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(OS(=O)(=O)C(F)(F)F)cc2c1C[N@@H+](Cc1ccccc1)C(C)(C)C2 ZINC000049877817 563140502 /nfs/dbraw/zinc/14/05/02/563140502.db2.gz RUGNGEVRDNMXDL-UHFFFAOYSA-N 1 1 429.460 4.261 1 70 IIIFMO CCC[N@H+]1CCc2cccc3c2[C@H]1Cc1ccc(OS(=O)(=O)C(F)(F)F)c(OC)c1-3 ZINC000036187806 563091861 /nfs/dbraw/zinc/09/18/61/563091861.db2.gz VFZQJEHONJLING-MRXNPFEDSA-N 1 1 441.471 4.456 1 70 IIIFMO