pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.84	OCHEM	0	-1	[NH3+]c1ccc(O)c(C(=O)[O-])c1	Nc1ccc(O)c(C(=O)[O-])c1	mol5310	Nc1ccc(O)c(C(=O)O)c1
6.0	AttenGpKa training set	0	-1	[NH3+]c1ccc(O)c(C(=O)[O-])c1	Nc1ccc(O)c(C(=O)[O-])c1	mol5310	Nc1ccc(O)c(C(=O)O)c1
2.74	OCHEM	1	0	[NH3+]c1ccc(O)c(C(=O)O)c1	[NH3+]c1ccc(O)c(C(=O)[O-])c1	mol5310	Nc1ccc(O)c(C(=O)O)c1
3.0	AttenGpKa training set	1	0	[NH3+]c1ccc(O)c(C(=O)O)c1	[NH3+]c1ccc(O)c(C(=O)[O-])c1	mol5310	Nc1ccc(O)c(C(=O)O)c1
13.9	AttenGpKa training set	-1	-2	Nc1ccc(O)c(C(=O)[O-])c1	Nc1ccc([O-])c(C(=O)[O-])c1	mol5310	Nc1ccc(O)c(C(=O)O)c1