pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.87	IUPAC digitized pKa	0	-1	Nc1cccc(O)c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.815	IUPAC digitized pKa	0	-1	Nc1cccc(O)c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.83	IUPAC digitized pKa	0	-1	Nc1cccc(O)c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.9	IUPAC digitized pKa	0	-1	Nc1cccc(O)c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.86	IUPAC digitized pKa	0	-1	Nc1cccc(O)c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.96	IUPAC digitized pKa	0	-1	Nc1cccc(O)c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.85	Datawarrior	0	-1	Nc1cccc(O)c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.8500004	OCHEM	0	-1	Nc1cccc(O)c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.81999969482422	QSARToolbox	0	-1	Nc1cccc(O)c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.86999988555908	QSARToolbox	0	-1	Nc1cccc(O)c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.89999961853027	QSARToolbox	0	-1	Nc1cccc(O)c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.82999992370606	QSARToolbox	0	-1	Nc1cccc(O)c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.8100004196167	QSARToolbox	0	-1	Nc1cccc(O)c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.89000034332275	QSARToolbox	0	-1	Nc1cccc(O)c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.8149995803833	QSARToolbox	0	-1	Nc1cccc(O)c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
9.925	AttenGpKa training set	0	-1	Nc1cccc(O)c1	Nc1cccc([O-])c1	mol3357	Nc1cccc(O)c1
4.17	IUPAC digitized pKa	1	0	[NH3+]c1cccc(O)c1	Nc1cccc(O)c1	mol3357	Nc1cccc(O)c1
4.37	IUPAC digitized pKa	1	0	[NH3+]c1cccc(O)c1	Nc1cccc(O)c1	mol3357	Nc1cccc(O)c1
4.3	IUPAC digitized pKa	1	0	[NH3+]c1cccc(O)c1	Nc1cccc(O)c1	mol3357	Nc1cccc(O)c1
4.25	IUPAC digitized pKa	1	0	[NH3+]c1cccc(O)c1	Nc1cccc(O)c1	mol3357	Nc1cccc(O)c1
4.29	Datawarrior	1	0	[NH3+]c1cccc(O)c1	Nc1cccc(O)c1	mol3357	Nc1cccc(O)c1
4.27	OCHEM	1	0	[NH3+]c1cccc(O)c1	Nc1cccc(O)c1	mol3357	Nc1cccc(O)c1
4.36999988555908	QSARToolbox	1	0	[NH3+]c1cccc(O)c1	Nc1cccc(O)c1	mol3357	Nc1cccc(O)c1
4.17000007629395	QSARToolbox	1	0	[NH3+]c1cccc(O)c1	Nc1cccc(O)c1	mol3357	Nc1cccc(O)c1
4.30000019073486	QSARToolbox	1	0	[NH3+]c1cccc(O)c1	Nc1cccc(O)c1	mol3357	Nc1cccc(O)c1