pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.927	IUPAC digitized pKa	0	-1	Nc1ccc(C(=O)O)c(Cl)c1,[NH3+]c1ccc(C(=O)[O-])c(Cl)c1	Nc1ccc(C(=O)[O-])c(Cl)c1	mol8465	Nc1ccc(C(=O)O)c(Cl)c1
3.93	OCHEM	0	-1	Nc1ccc(C(=O)O)c(Cl)c1,[NH3+]c1ccc(C(=O)[O-])c(Cl)c1	Nc1ccc(C(=O)[O-])c(Cl)c1	mol8465	Nc1ccc(C(=O)O)c(Cl)c1
3.88	OCHEM	0	-1	Nc1ccc(C(=O)O)c(Cl)c1,[NH3+]c1ccc(C(=O)[O-])c(Cl)c1	Nc1ccc(C(=O)[O-])c(Cl)c1	mol8465	Nc1ccc(C(=O)O)c(Cl)c1
4.13	AttenGpKa training set	0	-1	Nc1ccc(C(=O)O)c(Cl)c1,[NH3+]c1ccc(C(=O)[O-])c(Cl)c1	Nc1ccc(C(=O)[O-])c(Cl)c1	mol8465	Nc1ccc(C(=O)O)c(Cl)c1
1.426	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)c(Cl)c1	Nc1ccc(C(=O)O)c(Cl)c1,[NH3+]c1ccc(C(=O)[O-])c(Cl)c1	mol8465	Nc1ccc(C(=O)O)c(Cl)c1
1.58	AttenGpKa training set	1	0	[NH3+]c1ccc(C(=O)O)c(Cl)c1	Nc1ccc(C(=O)O)c(Cl)c1,[NH3+]c1ccc(C(=O)[O-])c(Cl)c1	mol8465	Nc1ccc(C(=O)O)c(Cl)c1