pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.8	Baltruschat ChEMBL	1	0	COc1ccc(NC(=O)/C=C/C[NH+](C)C)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1,COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1nc(-c2cnn3ccccc23)c(Cl)c[nH+]1,COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)[nH+]1,COc1ccc(NC(=O)/C=C/CN(C)C)cc1[NH2+]c1ncc(Cl)c(-c2cnn3ccccc23)n1	COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1	mol16743	COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1