pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.61	IUPAC digitized pKa	1	0	[NH3+]c1ccc2cccnc2c1,Nc1ccc2ccc[nH+]c2c1	Nc1ccc2cccnc2c1	mol4351	Nc1ccc2cccnc2c1
6.65	Datawarrior	1	0	[NH3+]c1ccc2cccnc2c1,Nc1ccc2ccc[nH+]c2c1	Nc1ccc2cccnc2c1	mol4351	Nc1ccc2cccnc2c1
6.6500001	OCHEM	1	0	[NH3+]c1ccc2cccnc2c1,Nc1ccc2ccc[nH+]c2c1	Nc1ccc2cccnc2c1	mol4351	Nc1ccc2cccnc2c1
6.65000009536743	QSARToolbox	1	0	[NH3+]c1ccc2cccnc2c1,Nc1ccc2ccc[nH+]c2c1	Nc1ccc2cccnc2c1	mol4351	Nc1ccc2cccnc2c1
6.6100001335144	QSARToolbox	1	0	[NH3+]c1ccc2cccnc2c1,Nc1ccc2ccc[nH+]c2c1	Nc1ccc2cccnc2c1	mol4351	Nc1ccc2cccnc2c1
-0.03	AttenGpKa training set	2	1	[NH3+]c1ccc2ccc[nH+]c2c1	[NH3+]c1ccc2cccnc2c1,Nc1ccc2ccc[nH+]c2c1	mol4351	Nc1ccc2cccnc2c1