pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.7	Organic Oxygen Acids and Nitrogen Bases	1	0	N[NH2+]c1ccc([N+](=O)[O-])cc1,[NH3+]Nc1ccc([N+](=O)[O-])cc1	NNc1ccc([N+](=O)[O-])cc1	mol8876	NNc1ccc([N+](=O)[O-])cc1
3.82	OCHEM	1	0	N[NH2+]c1ccc([N+](=O)[O-])cc1,[NH3+]Nc1ccc([N+](=O)[O-])cc1	NNc1ccc([N+](=O)[O-])cc1	mol8876	NNc1ccc([N+](=O)[O-])cc1
3.70000004768372	QSARToolbox	1	0	N[NH2+]c1ccc([N+](=O)[O-])cc1,[NH3+]Nc1ccc([N+](=O)[O-])cc1	NNc1ccc([N+](=O)[O-])cc1	mol8876	NNc1ccc([N+](=O)[O-])cc1
3.94000005722046	QSARToolbox	1	0	N[NH2+]c1ccc([N+](=O)[O-])cc1,[NH3+]Nc1ccc([N+](=O)[O-])cc1	NNc1ccc([N+](=O)[O-])cc1	mol8876	NNc1ccc([N+](=O)[O-])cc1
3.86999988555908	QSARToolbox	1	0	N[NH2+]c1ccc([N+](=O)[O-])cc1,[NH3+]Nc1ccc([N+](=O)[O-])cc1	NNc1ccc([N+](=O)[O-])cc1	mol8876	NNc1ccc([N+](=O)[O-])cc1
-9.19999980926514	QSARToolbox	2	1	[NH3+][NH2+]c1ccc([N+](=O)[O-])cc1	N[NH2+]c1ccc([N+](=O)[O-])cc1,[NH3+]Nc1ccc([N+](=O)[O-])cc1	mol8876	NNc1ccc([N+](=O)[O-])cc1
-9.2	AttenGpKa training set	2	1	[NH3+][NH2+]c1ccc([N+](=O)[O-])cc1	N[NH2+]c1ccc([N+](=O)[O-])cc1,[NH3+]Nc1ccc([N+](=O)[O-])cc1	mol8876	NNc1ccc([N+](=O)[O-])cc1