pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.79	IUPAC digitized pKa	0	-1	NNC(=O)c1ccncc1	N[N-]C(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
10.75	IUPAC digitized pKa	0	-1	NNC(=O)c1ccncc1	N[N-]C(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
11.04	Datawarrior	0	-1	NNC(=O)c1ccncc1	N[N-]C(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
11.1000003814697	QSARToolbox	0	-1	NNC(=O)c1ccncc1	N[N-]C(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
10.7700004577637	QSARToolbox	0	-1	NNC(=O)c1ccncc1	N[N-]C(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
10.5200004577637	QSARToolbox	0	-1	NNC(=O)c1ccncc1	N[N-]C(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
11.0500001907349	QSARToolbox	0	-1	NNC(=O)c1ccncc1	N[N-]C(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
12.5200004577637	QSARToolbox	0	-1	NNC(=O)c1ccncc1	N[N-]C(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
11.3000001907349	QSARToolbox	0	-1	NNC(=O)c1ccncc1	N[N-]C(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
12.3199996948242	QSARToolbox	0	-1	NNC(=O)c1ccncc1	N[N-]C(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
10.4499998092651	QSARToolbox	0	-1	NNC(=O)c1ccncc1	N[N-]C(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
10.9	AttenGpKa training set	0	-1	NNC(=O)c1ccncc1	N[N-]C(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
3.52	IUPAC digitized pKa	1	0	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	NNC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
3.61	IUPAC digitized pKa	1	0	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	NNC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
3.57	IUPAC digitized pKa	1	0	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	NNC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
3.48	Datawarrior	1	0	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	NNC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
3.53999996185303	QSARToolbox	1	0	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	NNC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
3.51999998092651	QSARToolbox	1	0	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	NNC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
3.733333333	AttenGpKa training set	1	0	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	NNC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
1.82	IUPAC digitized pKa	2	1	[NH3+]NC(=O)c1cc[nH+]cc1	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
1.75	IUPAC digitized pKa	2	1	[NH3+]NC(=O)c1cc[nH+]cc1	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
1.85	Datawarrior	2	1	[NH3+]NC(=O)c1cc[nH+]cc1	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
1.67	Datawarrior	2	1	[NH3+]NC(=O)c1cc[nH+]cc1	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
1.82000005245209	QSARToolbox	2	1	[NH3+]NC(=O)c1cc[nH+]cc1	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
1.85000002384186	QSARToolbox	2	1	[NH3+]NC(=O)c1cc[nH+]cc1	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
1.78999996185303	QSARToolbox	2	1	[NH3+]NC(=O)c1cc[nH+]cc1	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1
1.993333333	AttenGpKa training set	2	1	[NH3+]NC(=O)c1cc[nH+]cc1	NNC(=O)c1cc[nH+]cc1,[NH3+]NC(=O)c1ccncc1	mol3717	NNC(=O)c1ccncc1