pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.316	IUPAC digitized pKa	0	-1	Nc1ccc(C(=O)O)cc1Br	Nc1ccc(C(=O)[O-])cc1Br	mol8464	Nc1ccc(C(=O)O)cc1Br
4.24	OCHEM	0	-1	Nc1ccc(C(=O)O)cc1Br	Nc1ccc(C(=O)[O-])cc1Br	mol8464	Nc1ccc(C(=O)O)cc1Br
4.31	OCHEM	0	-1	Nc1ccc(C(=O)O)cc1Br	Nc1ccc(C(=O)[O-])cc1Br	mol8464	Nc1ccc(C(=O)O)cc1Br
4.38	AttenGpKa training set	0	-1	Nc1ccc(C(=O)O)cc1Br	Nc1ccc(C(=O)[O-])cc1Br	mol8464	Nc1ccc(C(=O)O)cc1Br
0.209	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)cc1Br	Nc1ccc(C(=O)O)cc1Br	mol8464	Nc1ccc(C(=O)O)cc1Br
0.31	AttenGpKa training set	1	0	[NH3+]c1ccc(C(=O)O)cc1Br	Nc1ccc(C(=O)O)cc1Br	mol8464	Nc1ccc(C(=O)O)cc1Br