pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.0	QSARToolbox	0	-1	[NH3+]c1cccc(C(=O)O)c1C(=O)[O-],Nc1cccc(C(=O)O)c1C(=O)O	Nc1cccc(C(=O)O)c1C(=O)[O-],Nc1cccc(C(=O)[O-])c1C(=O)O	mol22762	Nc1cccc(C(=O)O)c1C(=O)O
3.525	AttenGpKa training set	0	-1	[NH3+]c1cccc(C(=O)O)c1C(=O)[O-],Nc1cccc(C(=O)O)c1C(=O)O	Nc1cccc(C(=O)O)c1C(=O)[O-],Nc1cccc(C(=O)[O-])c1C(=O)O	mol22762	Nc1cccc(C(=O)O)c1C(=O)O
1.3	AttenGpKa training set	1	0	[NH3+]c1cccc(C(=O)O)c1C(=O)O	[NH3+]c1cccc(C(=O)O)c1C(=O)[O-],Nc1cccc(C(=O)O)c1C(=O)O	mol22762	Nc1cccc(C(=O)O)c1C(=O)O
5.69999980926514	QSARToolbox	-1	-2	Nc1cccc(C(=O)O)c1C(=O)[O-],Nc1cccc(C(=O)[O-])c1C(=O)O	Nc1cccc(C(=O)[O-])c1C(=O)[O-]	mol22762	Nc1cccc(C(=O)O)c1C(=O)O
5.8	AttenGpKa training set	-1	-2	Nc1cccc(C(=O)O)c1C(=O)[O-],Nc1cccc(C(=O)[O-])c1C(=O)O	Nc1cccc(C(=O)[O-])c1C(=O)[O-]	mol22762	Nc1cccc(C(=O)O)c1C(=O)O