pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.11	IUPAC digitized pKa	0	-1	CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccccc1	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1ccccc1	mol12169	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1
4.04	IUPAC digitized pKa	0	-1	CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccccc1	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1ccccc1	mol12169	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1
4.1100001335144	QSARToolbox	0	-1	CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccccc1	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1ccccc1	mol12169	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1
4.26999998092651	QSARToolbox	0	-1	CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccccc1	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1ccccc1	mol12169	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1
4.09	AttenGpKa training set	0	-1	CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccccc1	Cc1nn(-c2ccccc2)c(=O)[c-]1C(=O)c1ccccc1	mol12169	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1
0.28	IUPAC digitized pKa	1	0	CC1=[NH+]N(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccccc1	CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccccc1	mol12169	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1
-0.28	AttenGpKa training set	1	0	CC1=[NH+]N(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccccc1	CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccccc1	mol12169	CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1