pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.5206	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.4574	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.3976	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.3384	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.2825	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.2273	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.176	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.126	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.0788	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.0339	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
2.9892	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.092	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.21	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.34	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.25	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
2.93	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.228	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.23	OCHEM	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.29	OCHEM	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.11999988555908	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.23000001907349	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
2.83999991416931	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.04999995231628	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.27999997138977	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.1800000667572	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.20000004768372	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1
3.166666667	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)O)cc1,[NH3+]c1ccc(S(=O)(=O)[O-])cc1	Nc1ccc(S(=O)(=O)[O-])cc1	mol5317	Nc1ccc(S(=O)(=O)O)cc1