pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.47	IUPAC digitized pKa	0	-1	NNC(=O)c1cccnc1	N[N-]C(=O)c1cccnc1	mol3716	NNC(=O)c1cccnc1
11.49	IUPAC digitized pKa	0	-1	NNC(=O)c1cccnc1	N[N-]C(=O)c1cccnc1	mol3716	NNC(=O)c1cccnc1
11.5	Datawarrior	0	-1	NNC(=O)c1cccnc1	N[N-]C(=O)c1cccnc1	mol3716	NNC(=O)c1cccnc1
12.3199996948242	QSARToolbox	0	-1	NNC(=O)c1cccnc1	N[N-]C(=O)c1cccnc1	mol3716	NNC(=O)c1cccnc1
10.6700000762939	QSARToolbox	0	-1	NNC(=O)c1cccnc1	N[N-]C(=O)c1cccnc1	mol3716	NNC(=O)c1cccnc1
11.5500001907349	QSARToolbox	0	-1	NNC(=O)c1cccnc1	N[N-]C(=O)c1cccnc1	mol3716	NNC(=O)c1cccnc1
11.4700002670288	QSARToolbox	0	-1	NNC(=O)c1cccnc1	N[N-]C(=O)c1cccnc1	mol3716	NNC(=O)c1cccnc1
11.48666667	AttenGpKa training set	0	-1	NNC(=O)c1cccnc1	N[N-]C(=O)c1cccnc1	mol3716	NNC(=O)c1cccnc1
3.29	IUPAC digitized pKa	1	0	[NH3+]NC(=O)c1cccnc1,NNC(=O)c1ccc[nH+]c1	NNC(=O)c1cccnc1	mol3716	NNC(=O)c1cccnc1
3.27	Datawarrior	1	0	[NH3+]NC(=O)c1cccnc1,NNC(=O)c1ccc[nH+]c1	NNC(=O)c1cccnc1	mol3716	NNC(=O)c1cccnc1
3.28999996185303	QSARToolbox	1	0	[NH3+]NC(=O)c1cccnc1,NNC(=O)c1ccc[nH+]c1	NNC(=O)c1cccnc1	mol3716	NNC(=O)c1cccnc1
3.373333333	AttenGpKa training set	1	0	[NH3+]NC(=O)c1cccnc1,NNC(=O)c1ccc[nH+]c1	NNC(=O)c1cccnc1	mol3716	NNC(=O)c1cccnc1
1.86	IUPAC digitized pKa	2	1	[NH3+]NC(=O)c1ccc[nH+]c1	[NH3+]NC(=O)c1cccnc1,NNC(=O)c1ccc[nH+]c1	mol3716	NNC(=O)c1cccnc1
1.64	Datawarrior	2	1	[NH3+]NC(=O)c1ccc[nH+]c1	[NH3+]NC(=O)c1cccnc1,NNC(=O)c1ccc[nH+]c1	mol3716	NNC(=O)c1cccnc1
1.86000001430511	QSARToolbox	2	1	[NH3+]NC(=O)c1ccc[nH+]c1	[NH3+]NC(=O)c1cccnc1,NNC(=O)c1ccc[nH+]c1	mol3716	NNC(=O)c1cccnc1
1.84	AttenGpKa training set	2	1	[NH3+]NC(=O)c1ccc[nH+]c1	[NH3+]NC(=O)c1cccnc1,NNC(=O)c1ccc[nH+]c1	mol3716	NNC(=O)c1cccnc1