pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.8	IUPAC digitized pKa	1	0	[NH3+]c1cc(C(=O)O)nc(C(=O)O)c1,Nc1cc(C(=O)O)[nH+]c(C(=O)O)c1	[NH3+]c1cc(C(=O)[O-])nc(C(=O)O)c1,Nc1cc(C(=O)[O-])[nH+]c(C(=O)O)c1	mol6355	Nc1cc(C(=O)O)nc(C(=O)O)c1
1.79999995231628	QSARToolbox	1	0	[NH3+]c1cc(C(=O)O)nc(C(=O)O)c1,Nc1cc(C(=O)O)[nH+]c(C(=O)O)c1	[NH3+]c1cc(C(=O)[O-])nc(C(=O)O)c1,Nc1cc(C(=O)[O-])[nH+]c(C(=O)O)c1	mol6355	Nc1cc(C(=O)O)nc(C(=O)O)c1
9.19	IUPAC digitized pKa	-1	-2	[NH3+]c1cc(C(=O)[O-])nc(C(=O)[O-])c1,Nc1cc(C(=O)[O-])[nH+]c(C(=O)[O-])c1	Nc1cc(C(=O)[O-])nc(C(=O)[O-])c1	mol6355	Nc1cc(C(=O)O)nc(C(=O)O)c1
9.2	OCHEM	-1	-2	[NH3+]c1cc(C(=O)[O-])nc(C(=O)[O-])c1,Nc1cc(C(=O)[O-])[nH+]c(C(=O)[O-])c1	Nc1cc(C(=O)[O-])nc(C(=O)[O-])c1	mol6355	Nc1cc(C(=O)O)nc(C(=O)O)c1
9.1899995803833	QSARToolbox	-1	-2	[NH3+]c1cc(C(=O)[O-])nc(C(=O)[O-])c1,Nc1cc(C(=O)[O-])[nH+]c(C(=O)[O-])c1	Nc1cc(C(=O)[O-])nc(C(=O)[O-])c1	mol6355	Nc1cc(C(=O)O)nc(C(=O)O)c1