pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.759	IUPAC digitized pKa	0	-1	[NH3+]c1cc(Cl)c(C(=O)[O-])c(Cl)c1,Nc1cc(Cl)c(C(=O)O)c(Cl)c1	Nc1cc(Cl)c(C(=O)[O-])c(Cl)c1	mol8467	Nc1cc(Cl)c(C(=O)O)c(Cl)c1
2.96	AttenGpKa training set	0	-1	[NH3+]c1cc(Cl)c(C(=O)[O-])c(Cl)c1,Nc1cc(Cl)c(C(=O)O)c(Cl)c1	Nc1cc(Cl)c(C(=O)[O-])c(Cl)c1	mol8467	Nc1cc(Cl)c(C(=O)O)c(Cl)c1
0.764	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)c(C(=O)O)c(Cl)c1	[NH3+]c1cc(Cl)c(C(=O)[O-])c(Cl)c1,Nc1cc(Cl)c(C(=O)O)c(Cl)c1	mol8467	Nc1cc(Cl)c(C(=O)O)c(Cl)c1
0.91	AttenGpKa training set	1	0	[NH3+]c1cc(Cl)c(C(=O)O)c(Cl)c1	[NH3+]c1cc(Cl)c(C(=O)[O-])c(Cl)c1,Nc1cc(Cl)c(C(=O)O)c(Cl)c1	mol8467	Nc1cc(Cl)c(C(=O)O)c(Cl)c1