pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
0.35	IUPAC digitized pKa	1	0	[NH3+]c1ncc([N+](=O)[O-])cn1,Nc1ncc([N+](=O)[O-])c[nH+]1	Nc1ncc([N+](=O)[O-])cn1	mol4101	Nc1ncc([N+](=O)[O-])cn1
0.335	OCHEM	1	0	[NH3+]c1ncc([N+](=O)[O-])cn1,Nc1ncc([N+](=O)[O-])c[nH+]1	Nc1ncc([N+](=O)[O-])cn1	mol4101	Nc1ncc([N+](=O)[O-])cn1
0.349999994039536	QSARToolbox	1	0	[NH3+]c1ncc([N+](=O)[O-])cn1,Nc1ncc([N+](=O)[O-])c[nH+]1	Nc1ncc([N+](=O)[O-])cn1	mol4101	Nc1ncc([N+](=O)[O-])cn1
0.319999992847443	QSARToolbox	1	0	[NH3+]c1ncc([N+](=O)[O-])cn1,Nc1ncc([N+](=O)[O-])c[nH+]1	Nc1ncc([N+](=O)[O-])cn1	mol4101	Nc1ncc([N+](=O)[O-])cn1
0.3	AttenGpKa training set	1	0	[NH3+]c1ncc([N+](=O)[O-])cn1,Nc1ncc([N+](=O)[O-])c[nH+]1	Nc1ncc([N+](=O)[O-])cn1	mol4101	Nc1ncc([N+](=O)[O-])cn1