pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.94	IUPAC digitized pKa	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
6.03	IUPAC digitized pKa	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
6.37	IUPAC digitized pKa	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
5.91	IUPAC digitized pKa	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
6.0	IUPAC digitized pKa	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
6.04	IUPAC digitized pKa	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
6.08	Datawarrior	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
6.0799999	OCHEM	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
6.30000019073486	QSARToolbox	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
6.03000020980835	QSARToolbox	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
5.94999980926514	QSARToolbox	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
5.90999984741211	QSARToolbox	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
8.14000034332275	QSARToolbox	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
6.07000017166138	QSARToolbox	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
6.28999996185303	QSARToolbox	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
5.78000020980835	QSARToolbox	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
5.98000001907349	QSARToolbox	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
6.1399998664856	QSARToolbox	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
5.8899998664856	QSARToolbox	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
6.035	AttenGpKa training set	1	0	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	Nc1cccnc1	mol3603	Nc1cccnc1
-1.37	Datawarrior	2	1	[NH3+]c1ccc[nH+]c1	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	mol3603	Nc1cccnc1
1.77999997138977	QSARToolbox	2	1	[NH3+]c1ccc[nH+]c1	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	mol3603	Nc1cccnc1
1.29999995231628	QSARToolbox	2	1	[NH3+]c1ccc[nH+]c1	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	mol3603	Nc1cccnc1
1.5	QSARToolbox	2	1	[NH3+]c1ccc[nH+]c1	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	mol3603	Nc1cccnc1
-1.265	AttenGpKa training set	2	1	[NH3+]c1ccc[nH+]c1	[NH3+]c1cccnc1,Nc1ccc[nH+]c1	mol3603	Nc1cccnc1