pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
0.3	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol1675	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
0.23	OCHEM	1	0	[NH3+]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol1675	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
0.298	OCHEM	1	0	[NH3+]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol1675	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
0.229	OCHEM	1	0	[NH3+]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol1675	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
0.245	OCHEM	1	0	[NH3+]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol1675	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
0.469999998807907	QSARToolbox	1	0	[NH3+]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol1675	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
0.259999990463257	QSARToolbox	1	0	[NH3+]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol1675	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
0.230000004172325	QSARToolbox	1	0	[NH3+]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol1675	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
0.47	AttenGpKa training set	1	0	[NH3+]c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	mol1675	Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1