pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.5	IUPAC digitized pKa	1	0	N[NH2+]c1ccccc1[N+](=O)[O-],[NH3+]Nc1ccccc1[N+](=O)[O-]	NNc1ccccc1[N+](=O)[O-]	mol8874	NNc1ccccc1[N+](=O)[O-]
3.72000002861023	QSARToolbox	1	0	N[NH2+]c1ccccc1[N+](=O)[O-],[NH3+]Nc1ccccc1[N+](=O)[O-]	NNc1ccccc1[N+](=O)[O-]	mol8874	NNc1ccccc1[N+](=O)[O-]
-7.69999980926514	QSARToolbox	2	1	[NH3+][NH2+]c1ccccc1[N+](=O)[O-]	N[NH2+]c1ccccc1[N+](=O)[O-],[NH3+]Nc1ccccc1[N+](=O)[O-]	mol8874	NNc1ccccc1[N+](=O)[O-]
-7.7	AttenGpKa training set	2	1	[NH3+][NH2+]c1ccccc1[N+](=O)[O-]	N[NH2+]c1ccccc1[N+](=O)[O-],[NH3+]Nc1ccccc1[N+](=O)[O-]	mol8874	NNc1ccccc1[N+](=O)[O-]