pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.0	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.04	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
0.97	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
0.93	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
0.89	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.02	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.03	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.53	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.21	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
0.99	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.11	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.13	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.144	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.102	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.06	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.019	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
0.978	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
0.937	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
0.896	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
0.856	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
0.816	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
0.782	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
0.749	IUPAC digitized pKa	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.01	OCHEM	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.39999997615814	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
0.990000009536743	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.12999999523163	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.01999998092651	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.11000001430511	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.21000003814697	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
0.959999978542328	QSARToolbox	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1
1.046666667	AttenGpKa training set	1	0	[NH3+]c1ccc([N+](=O)[O-])cc1	Nc1ccc([N+](=O)[O-])cc1	mol2413	Nc1ccc([N+](=O)[O-])cc1