pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.91	IUPAC digitized pKa	1	0	[NH3+]c1cnc2ccccc2c1,Nc1c[nH+]c2ccccc2c1	Nc1cnc2ccccc2c1	mol4347	Nc1cnc2ccccc2c1
5.13	IUPAC digitized pKa	1	0	[NH3+]c1cnc2ccccc2c1,Nc1c[nH+]c2ccccc2c1	Nc1cnc2ccccc2c1	mol4347	Nc1cnc2ccccc2c1
4.73	IUPAC digitized pKa	1	0	[NH3+]c1cnc2ccccc2c1,Nc1c[nH+]c2ccccc2c1	Nc1cnc2ccccc2c1	mol4347	Nc1cnc2ccccc2c1
4.94	IUPAC digitized pKa	1	0	[NH3+]c1cnc2ccccc2c1,Nc1c[nH+]c2ccccc2c1	Nc1cnc2ccccc2c1	mol4347	Nc1cnc2ccccc2c1
4.90999984741211	QSARToolbox	1	0	[NH3+]c1cnc2ccccc2c1,Nc1c[nH+]c2ccccc2c1	Nc1cnc2ccccc2c1	mol4347	Nc1cnc2ccccc2c1
4.73000001907349	QSARToolbox	1	0	[NH3+]c1cnc2ccccc2c1,Nc1c[nH+]c2ccccc2c1	Nc1cnc2ccccc2c1	mol4347	Nc1cnc2ccccc2c1
4.96	AttenGpKa training set	1	0	[NH3+]c1cnc2ccccc2c1,Nc1c[nH+]c2ccccc2c1	Nc1cnc2ccccc2c1	mol4347	Nc1cnc2ccccc2c1
-0.57	AttenGpKa training set	2	1	[NH3+]c1c[nH+]c2ccccc2c1	[NH3+]c1cnc2ccccc2c1,Nc1c[nH+]c2ccccc2c1	mol4347	Nc1cnc2ccccc2c1