pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.65	IUPAC digitized pKa	1	0	[NH3+]Cc1cccc([N+](=O)[O-])c1	NCc1cccc([N+](=O)[O-])c1	mol2185	NCc1cccc([N+](=O)[O-])c1
8.52	IUPAC digitized pKa	1	0	[NH3+]Cc1cccc([N+](=O)[O-])c1	NCc1cccc([N+](=O)[O-])c1	mol2185	NCc1cccc([N+](=O)[O-])c1
8.585	OCHEM	1	0	[NH3+]Cc1cccc([N+](=O)[O-])c1	NCc1cccc([N+](=O)[O-])c1	mol2185	NCc1cccc([N+](=O)[O-])c1
8.64999961853027	QSARToolbox	1	0	[NH3+]Cc1cccc([N+](=O)[O-])c1	NCc1cccc([N+](=O)[O-])c1	mol2185	NCc1cccc([N+](=O)[O-])c1
8.52000045776367	QSARToolbox	1	0	[NH3+]Cc1cccc([N+](=O)[O-])c1	NCc1cccc([N+](=O)[O-])c1	mol2185	NCc1cccc([N+](=O)[O-])c1
8.6	AttenGpKa training set	1	0	[NH3+]Cc1cccc([N+](=O)[O-])c1	NCc1cccc([N+](=O)[O-])c1	mol2185	NCc1cccc([N+](=O)[O-])c1