pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.3	IUPAC digitized pKa	0	-1	Nc1ccc(O)cc1	Nc1ccc([O-])cc1	mol3358	Nc1ccc(O)cc1
10.4	IUPAC digitized pKa	0	-1	Nc1ccc(O)cc1	Nc1ccc([O-])cc1	mol3358	Nc1ccc(O)cc1
10.46	IUPAC digitized pKa	0	-1	Nc1ccc(O)cc1	Nc1ccc([O-])cc1	mol3358	Nc1ccc(O)cc1
10.44	IUPAC digitized pKa	0	-1	Nc1ccc(O)cc1	Nc1ccc([O-])cc1	mol3358	Nc1ccc(O)cc1
10.06	Datawarrior	0	-1	Nc1ccc(O)cc1	Nc1ccc([O-])cc1	mol3358	Nc1ccc(O)cc1
10.45	Organic Oxygen Acids and Nitrogen Bases	0	-1	Nc1ccc(O)cc1	Nc1ccc([O-])cc1	mol3358	Nc1ccc(O)cc1
10.3000001907349	QSARToolbox	0	-1	Nc1ccc(O)cc1	Nc1ccc([O-])cc1	mol3358	Nc1ccc(O)cc1
8.25	QSARToolbox	0	-1	Nc1ccc(O)cc1	Nc1ccc([O-])cc1	mol3358	Nc1ccc(O)cc1
9.39999961853027	QSARToolbox	0	-1	Nc1ccc(O)cc1	Nc1ccc([O-])cc1	mol3358	Nc1ccc(O)cc1
10.31	AttenGpKa training set	0	-1	Nc1ccc(O)cc1	Nc1ccc([O-])cc1	mol3358	Nc1ccc(O)cc1
5.29	IUPAC digitized pKa	1	0	[NH3+]c1ccc(O)cc1	Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
5.5	IUPAC digitized pKa	1	0	[NH3+]c1ccc(O)cc1	Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
5.65	IUPAC digitized pKa	1	0	[NH3+]c1ccc(O)cc1	Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
5.55	IUPAC digitized pKa	1	0	[NH3+]c1ccc(O)cc1	Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
5.38	IUPAC digitized pKa	1	0	[NH3+]c1ccc(O)cc1	Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
5.7	IUPAC digitized pKa	1	0	[NH3+]c1ccc(O)cc1	Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
5.54	Datawarrior	1	0	[NH3+]c1ccc(O)cc1	Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
5.48	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]c1ccc(O)cc1	Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
5.575	OCHEM	1	0	[NH3+]c1ccc(O)cc1	Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
5.65000009536743	QSARToolbox	1	0	[NH3+]c1ccc(O)cc1	Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
5.51999998092651	QSARToolbox	1	0	[NH3+]c1ccc(O)cc1	Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
5.32000017166138	QSARToolbox	1	0	[NH3+]c1ccc(O)cc1	Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
5.48999977111816	QSARToolbox	1	0	[NH3+]c1ccc(O)cc1	Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
5.55000019073486	QSARToolbox	1	0	[NH3+]c1ccc(O)cc1	Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1
1.29999995231628	QSARToolbox	1	0	[NH3+]c1ccc(O)cc1	Nc1ccc(O)cc1	mol3358	Nc1ccc(O)cc1