pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.1	IUPAC digitized pKa	1	0	[NH3+]Nc1ccc(Cl)cc1,N[NH2+]c1ccc(Cl)cc1	NNc1ccc(Cl)cc1	mol8830	NNc1ccc(Cl)cc1
5.03	OCHEM	1	0	[NH3+]Nc1ccc(Cl)cc1,N[NH2+]c1ccc(Cl)cc1	NNc1ccc(Cl)cc1	mol8830	NNc1ccc(Cl)cc1
4.96000003814697	QSARToolbox	1	0	[NH3+]Nc1ccc(Cl)cc1,N[NH2+]c1ccc(Cl)cc1	NNc1ccc(Cl)cc1	mol8830	NNc1ccc(Cl)cc1
5.09999990463257	QSARToolbox	1	0	[NH3+]Nc1ccc(Cl)cc1,N[NH2+]c1ccc(Cl)cc1	NNc1ccc(Cl)cc1	mol8830	NNc1ccc(Cl)cc1
-6.09999990463257	QSARToolbox	2	1	[NH3+][NH2+]c1ccc(Cl)cc1	[NH3+]Nc1ccc(Cl)cc1,N[NH2+]c1ccc(Cl)cc1	mol8830	NNc1ccc(Cl)cc1
-6.1	AttenGpKa training set	2	1	[NH3+][NH2+]c1ccc(Cl)cc1	[NH3+]Nc1ccc(Cl)cc1,N[NH2+]c1ccc(Cl)cc1	mol8830	NNc1ccc(Cl)cc1