pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.579	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.509	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.44	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.371	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.309	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.247	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.19	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.134	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.077	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.017	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
1.961	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.383	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.51	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.37	OCHEM	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.375	OCHEM	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.36999988555908	QSARToolbox	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.38000011444092	QSARToolbox	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.42000007629395	QSARToolbox	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1
2.206666667	AttenGpKa training set	1	0	[NH3+]c1cc(Cl)cc(Cl)c1	Nc1cc(Cl)cc(Cl)c1	mol1667	Nc1cc(Cl)cc(Cl)c1