pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.55	IUPAC digitized pKa	0	-1	Nc1cc(C(=O)O)cc([N+](=O)[O-])c1,[NH3+]c1cc(C(=O)[O-])cc([N+](=O)[O-])c1	Nc1cc(C(=O)[O-])cc([N+](=O)[O-])c1	mol10119	Nc1cc(C(=O)O)cc([N+](=O)[O-])c1
3.68	AttenGpKa training set	0	-1	Nc1cc(C(=O)O)cc([N+](=O)[O-])c1,[NH3+]c1cc(C(=O)[O-])cc([N+](=O)[O-])c1	Nc1cc(C(=O)[O-])cc([N+](=O)[O-])c1	mol10119	Nc1cc(C(=O)O)cc([N+](=O)[O-])c1
1.55	IUPAC digitized pKa	1	0	[NH3+]c1cc(C(=O)O)cc([N+](=O)[O-])c1	Nc1cc(C(=O)O)cc([N+](=O)[O-])c1,[NH3+]c1cc(C(=O)[O-])cc([N+](=O)[O-])c1	mol10119	Nc1cc(C(=O)O)cc([N+](=O)[O-])c1