pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.75	IUPAC digitized pKa	0	-1	[NH3+]c1cc(Br)c(C(=O)[O-])c(Br)c1,Nc1cc(Br)c(C(=O)O)c(Br)c1	Nc1cc(Br)c(C(=O)[O-])c(Br)c1	mol8466	Nc1cc(Br)c(C(=O)O)c(Br)c1
2.95	AttenGpKa training set	0	-1	[NH3+]c1cc(Br)c(C(=O)[O-])c(Br)c1,Nc1cc(Br)c(C(=O)O)c(Br)c1	Nc1cc(Br)c(C(=O)[O-])c(Br)c1	mol8466	Nc1cc(Br)c(C(=O)O)c(Br)c1
0.928	IUPAC digitized pKa	1	0	[NH3+]c1cc(Br)c(C(=O)O)c(Br)c1	[NH3+]c1cc(Br)c(C(=O)[O-])c(Br)c1,Nc1cc(Br)c(C(=O)O)c(Br)c1	mol8466	Nc1cc(Br)c(C(=O)O)c(Br)c1
1.08	AttenGpKa training set	1	0	[NH3+]c1cc(Br)c(C(=O)O)c(Br)c1	[NH3+]c1cc(Br)c(C(=O)[O-])c(Br)c1,Nc1cc(Br)c(C(=O)O)c(Br)c1	mol8466	Nc1cc(Br)c(C(=O)O)c(Br)c1