pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.82	IUPAC digitized pKa	1	0	[NH3+]c1ccc(/N=N/c2ccccc2)cc1,Nc1ccc(/N=[NH+]/c2ccccc2)cc1	Nc1ccc(/N=N/c2ccccc2)cc1	mol3387	Nc1ccc(/N=N/c2ccccc2)cc1
3.33	IUPAC digitized pKa	1	0	[NH3+]c1ccc(/N=N/c2ccccc2)cc1,Nc1ccc(/N=[NH+]/c2ccccc2)cc1	Nc1ccc(/N=N/c2ccccc2)cc1	mol3387	Nc1ccc(/N=N/c2ccccc2)cc1
3.32	IUPAC digitized pKa	1	0	[NH3+]c1ccc(/N=N/c2ccccc2)cc1,Nc1ccc(/N=[NH+]/c2ccccc2)cc1	Nc1ccc(/N=N/c2ccccc2)cc1	mol3387	Nc1ccc(/N=N/c2ccccc2)cc1
2.9	IUPAC digitized pKa	1	0	[NH3+]c1ccc(/N=N/c2ccccc2)cc1,Nc1ccc(/N=[NH+]/c2ccccc2)cc1	Nc1ccc(/N=N/c2ccccc2)cc1	mol3387	Nc1ccc(/N=N/c2ccccc2)cc1
2.8	IUPAC digitized pKa	1	0	[NH3+]c1ccc(/N=N/c2ccccc2)cc1,Nc1ccc(/N=[NH+]/c2ccccc2)cc1	Nc1ccc(/N=N/c2ccccc2)cc1	mol3387	Nc1ccc(/N=N/c2ccccc2)cc1
2.8199999332428	QSARToolbox	1	0	[NH3+]c1ccc(/N=N/c2ccccc2)cc1,Nc1ccc(/N=[NH+]/c2ccccc2)cc1	Nc1ccc(/N=N/c2ccccc2)cc1	mol3387	Nc1ccc(/N=N/c2ccccc2)cc1
2.77	AttenGpKa training set	1	0	[NH3+]c1ccc(/N=N/c2ccccc2)cc1,Nc1ccc(/N=[NH+]/c2ccccc2)cc1	Nc1ccc(/N=N/c2ccccc2)cc1	mol3387	Nc1ccc(/N=N/c2ccccc2)cc1