pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.63	IUPAC digitized pKa	0	-1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c(O)c1	Nc1ccc(C(=O)[O-])c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
3.66	IUPAC digitized pKa	0	-1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c(O)c1	Nc1ccc(C(=O)[O-])c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
3.625	IUPAC digitized pKa	0	-1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c(O)c1	Nc1ccc(C(=O)[O-])c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
3.73	IUPAC digitized pKa	0	-1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c(O)c1	Nc1ccc(C(=O)[O-])c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
4.36	IUPAC digitized pKa	0	-1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c(O)c1	Nc1ccc(C(=O)[O-])c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
3.92	OCHEM	0	-1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c(O)c1	Nc1ccc(C(=O)[O-])c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
3.62	OCHEM	0	-1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c(O)c1	Nc1ccc(C(=O)[O-])c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
3.52	OCHEM	0	-1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c(O)c1	Nc1ccc(C(=O)[O-])c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
3.4	OCHEM	0	-1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c(O)c1	Nc1ccc(C(=O)[O-])c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
3.92000007629395	QSARToolbox	0	-1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c(O)c1	Nc1ccc(C(=O)[O-])c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
3.65000009536743	QSARToolbox	0	-1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c(O)c1	Nc1ccc(C(=O)[O-])c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
3.66000008583069	QSARToolbox	0	-1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c(O)c1	Nc1ccc(C(=O)[O-])c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
3.61	AttenGpKa training set	0	-1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c(O)c1	Nc1ccc(C(=O)[O-])c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
1.78	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
1.8	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
1.684	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
2.02	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
2.05	IUPAC digitized pKa	1	0	[NH3+]c1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
1.99	OCHEM	1	0	[NH3+]c1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
2.04999995231628	QSARToolbox	1	0	[NH3+]c1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
2.5	QSARToolbox	1	0	[NH3+]c1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
1.99000000953674	QSARToolbox	1	0	[NH3+]c1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
1.79999995231628	QSARToolbox	1	0	[NH3+]c1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
1.85	AttenGpKa training set	1	0	[NH3+]c1ccc(C(=O)O)c(O)c1	[NH3+]c1ccc(C(=O)[O-])c(O)c1,Nc1ccc(C(=O)O)c(O)c1	mol356	Nc1ccc(C(=O)O)c(O)c1
14.0	IUPAC digitized pKa	-1	-2	Nc1ccc(C(=O)[O-])c(O)c1	Nc1ccc(C(=O)[O-])c([O-])c1	mol356	Nc1ccc(C(=O)O)c(O)c1
13.74	IUPAC digitized pKa	-1	-2	Nc1ccc(C(=O)[O-])c(O)c1	Nc1ccc(C(=O)[O-])c([O-])c1	mol356	Nc1ccc(C(=O)O)c(O)c1
13.3299999237061	QSARToolbox	-1	-2	Nc1ccc(C(=O)[O-])c(O)c1	Nc1ccc(C(=O)[O-])c([O-])c1	mol356	Nc1ccc(C(=O)O)c(O)c1
13.7399997711182	QSARToolbox	-1	-2	Nc1ccc(C(=O)[O-])c(O)c1	Nc1ccc(C(=O)[O-])c([O-])c1	mol356	Nc1ccc(C(=O)O)c(O)c1