pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
12.27	IUPAC digitized pKa	0	-1	NNC(=O)c1ccccn1	N[N-]C(=O)c1ccccn1	mol3715	NNC(=O)c1ccccn1
11.84	Datawarrior	0	-1	NNC(=O)c1ccccn1	N[N-]C(=O)c1ccccn1	mol3715	NNC(=O)c1ccccn1
11.1999998092651	QSARToolbox	0	-1	NNC(=O)c1ccccn1	N[N-]C(=O)c1ccccn1	mol3715	NNC(=O)c1ccccn1
12.0699996948242	QSARToolbox	0	-1	NNC(=O)c1ccccn1	N[N-]C(=O)c1ccccn1	mol3715	NNC(=O)c1ccccn1
12.2700004577637	QSARToolbox	0	-1	NNC(=O)c1ccccn1	N[N-]C(=O)c1ccccn1	mol3715	NNC(=O)c1ccccn1
12.26	AttenGpKa training set	0	-1	NNC(=O)c1ccccn1	N[N-]C(=O)c1ccccn1	mol3715	NNC(=O)c1ccccn1
2.86	IUPAC digitized pKa	1	0	NNC(=O)c1cccc[nH+]1,[NH3+]NC(=O)c1ccccn1	NNC(=O)c1ccccn1	mol3715	NNC(=O)c1ccccn1
2.8599999	OCHEM	1	0	NNC(=O)c1cccc[nH+]1,[NH3+]NC(=O)c1ccccn1	NNC(=O)c1ccccn1	mol3715	NNC(=O)c1ccccn1
2.85999989509583	QSARToolbox	1	0	NNC(=O)c1cccc[nH+]1,[NH3+]NC(=O)c1ccccn1	NNC(=O)c1ccccn1	mol3715	NNC(=O)c1ccccn1
2.965	AttenGpKa training set	1	0	NNC(=O)c1cccc[nH+]1,[NH3+]NC(=O)c1ccccn1	NNC(=O)c1ccccn1	mol3715	NNC(=O)c1ccccn1
1.0	QSARToolbox	2	1	[NH3+]NC(=O)c1cccc[nH+]1	NNC(=O)c1cccc[nH+]1,[NH3+]NC(=O)c1ccccn1	mol3715	NNC(=O)c1ccccn1
1.13	AttenGpKa training set	2	1	[NH3+]NC(=O)c1cccc[nH+]1	NNC(=O)c1cccc[nH+]1,[NH3+]NC(=O)c1ccccn1	mol3715	NNC(=O)c1ccccn1