pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.217	IUPAC digitized pKa	0	-1	Nc1ccc(C(=O)O)c([N+](=O)[O-])c1,[NH3+]c1ccc(C(=O)[O-])c([N+](=O)[O-])c1	Nc1ccc(C(=O)[O-])c([N+](=O)[O-])c1	mol8472	Nc1ccc(C(=O)O)c([N+](=O)[O-])c1
2.78	OCHEM	0	-1	Nc1ccc(C(=O)O)c([N+](=O)[O-])c1,[NH3+]c1ccc(C(=O)[O-])c([N+](=O)[O-])c1	Nc1ccc(C(=O)[O-])c([N+](=O)[O-])c1	mol8472	Nc1ccc(C(=O)O)c([N+](=O)[O-])c1
3.22	OCHEM	0	-1	Nc1ccc(C(=O)O)c([N+](=O)[O-])c1,[NH3+]c1ccc(C(=O)[O-])c([N+](=O)[O-])c1	Nc1ccc(C(=O)[O-])c([N+](=O)[O-])c1	mol8472	Nc1ccc(C(=O)O)c([N+](=O)[O-])c1
3.42	AttenGpKa training set	0	-1	Nc1ccc(C(=O)O)c([N+](=O)[O-])c1,[NH3+]c1ccc(C(=O)[O-])c([N+](=O)[O-])c1	Nc1ccc(C(=O)[O-])c([N+](=O)[O-])c1	mol8472	Nc1ccc(C(=O)O)c([N+](=O)[O-])c1
0.527	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)c([N+](=O)[O-])c1	Nc1ccc(C(=O)O)c([N+](=O)[O-])c1,[NH3+]c1ccc(C(=O)[O-])c([N+](=O)[O-])c1	mol8472	Nc1ccc(C(=O)O)c([N+](=O)[O-])c1
0.63	AttenGpKa training set	1	0	[NH3+]c1ccc(C(=O)O)c([N+](=O)[O-])c1	Nc1ccc(C(=O)O)c([N+](=O)[O-])c1,[NH3+]c1ccc(C(=O)[O-])c([N+](=O)[O-])c1	mol8472	Nc1ccc(C(=O)O)c([N+](=O)[O-])c1