pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.29999995231628	QSARToolbox	0	-1	[NH3+]c1ccc(C(=O)O)c(C(=O)[O-])c1,Nc1ccc(C(=O)O)c(C(=O)O)c1	Nc1ccc(C(=O)O)c(C(=O)[O-])c1,Nc1ccc(C(=O)[O-])c(C(=O)O)c1	mol22759	Nc1ccc(C(=O)O)c(C(=O)O)c1
3.3	AttenGpKa training set	0	-1	[NH3+]c1ccc(C(=O)O)c(C(=O)[O-])c1,Nc1ccc(C(=O)O)c(C(=O)O)c1	Nc1ccc(C(=O)O)c(C(=O)[O-])c1,Nc1ccc(C(=O)[O-])c(C(=O)O)c1	mol22759	Nc1ccc(C(=O)O)c(C(=O)O)c1
5.90000009536743	QSARToolbox	-1	-2	Nc1ccc(C(=O)O)c(C(=O)[O-])c1,Nc1ccc(C(=O)[O-])c(C(=O)O)c1	Nc1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol22759	Nc1ccc(C(=O)O)c(C(=O)O)c1
5.9	AttenGpKa training set	-1	-2	Nc1ccc(C(=O)O)c(C(=O)[O-])c1,Nc1ccc(C(=O)[O-])c(C(=O)O)c1	Nc1ccc(C(=O)[O-])c(C(=O)[O-])c1	mol22759	Nc1ccc(C(=O)O)c(C(=O)O)c1