pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.853	IUPAC digitized pKa	0	-1	[NH3+]c1ccc(C(=O)[O-])c(Br)c1,Nc1ccc(C(=O)O)c(Br)c1	Nc1ccc(C(=O)[O-])c(Br)c1	mol8463	Nc1ccc(C(=O)O)c(Br)c1
3.85	OCHEM	0	-1	[NH3+]c1ccc(C(=O)[O-])c(Br)c1,Nc1ccc(C(=O)O)c(Br)c1	Nc1ccc(C(=O)[O-])c(Br)c1	mol8463	Nc1ccc(C(=O)O)c(Br)c1
3.69	OCHEM	0	-1	[NH3+]c1ccc(C(=O)[O-])c(Br)c1,Nc1ccc(C(=O)O)c(Br)c1	Nc1ccc(C(=O)[O-])c(Br)c1	mol8463	Nc1ccc(C(=O)O)c(Br)c1
4.05	AttenGpKa training set	0	-1	[NH3+]c1ccc(C(=O)[O-])c(Br)c1,Nc1ccc(C(=O)O)c(Br)c1	Nc1ccc(C(=O)[O-])c(Br)c1	mol8463	Nc1ccc(C(=O)O)c(Br)c1
1.45	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)c(Br)c1	[NH3+]c1ccc(C(=O)[O-])c(Br)c1,Nc1ccc(C(=O)O)c(Br)c1	mol8463	Nc1ccc(C(=O)O)c(Br)c1
1.6	AttenGpKa training set	1	0	[NH3+]c1ccc(C(=O)O)c(Br)c1	[NH3+]c1ccc(C(=O)[O-])c(Br)c1,Nc1ccc(C(=O)O)c(Br)c1	mol8463	Nc1ccc(C(=O)O)c(Br)c1