pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.86	IUPAC digitized pKa	1	0	[NH3+]c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	mol6275	Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
3.67	IUPAC digitized pKa	1	0	[NH3+]c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	mol6275	Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
3.765	OCHEM	1	0	[NH3+]c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	mol6275	Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
3.85999989509583	QSARToolbox	1	0	[NH3+]c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	mol6275	Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
3.67000007629395	QSARToolbox	1	0	[NH3+]c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	mol6275	Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
3.78	AttenGpKa training set	1	0	[NH3+]c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	mol6275	Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1