pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
12.45	IUPAC digitized pKa	0	-1	NNC(=O)c1ccccc1	N[N-]C(=O)c1ccccc1	mol3462	NNC(=O)c1ccccc1
12.52	IUPAC digitized pKa	0	-1	NNC(=O)c1ccccc1	N[N-]C(=O)c1ccccc1	mol3462	NNC(=O)c1ccccc1
12.4499998092651	QSARToolbox	0	-1	NNC(=O)c1ccccc1	N[N-]C(=O)c1ccccc1	mol3462	NNC(=O)c1ccccc1
10.9399995803833	QSARToolbox	0	-1	NNC(=O)c1ccccc1	N[N-]C(=O)c1ccccc1	mol3462	NNC(=O)c1ccccc1
12.44	AttenGpKa training set	0	-1	NNC(=O)c1ccccc1	N[N-]C(=O)c1ccccc1	mol3462	NNC(=O)c1ccccc1
3.03	IUPAC digitized pKa	1	0	[NH3+]NC(=O)c1ccccc1	NNC(=O)c1ccccc1	mol3462	NNC(=O)c1ccccc1
2.97	IUPAC digitized pKa	1	0	[NH3+]NC(=O)c1ccccc1	NNC(=O)c1ccccc1	mol3462	NNC(=O)c1ccccc1
3.05	IUPAC digitized pKa	1	0	[NH3+]NC(=O)c1ccccc1	NNC(=O)c1ccccc1	mol3462	NNC(=O)c1ccccc1
3.02	Datawarrior	1	0	[NH3+]NC(=O)c1ccccc1	NNC(=O)c1ccccc1	mol3462	NNC(=O)c1ccccc1
3.02999997138977	QSARToolbox	1	0	[NH3+]NC(=O)c1ccccc1	NNC(=O)c1ccccc1	mol3462	NNC(=O)c1ccccc1
3.29999995231628	QSARToolbox	1	0	[NH3+]NC(=O)c1ccccc1	NNC(=O)c1ccccc1	mol3462	NNC(=O)c1ccccc1
2.97000002861023	QSARToolbox	1	0	[NH3+]NC(=O)c1ccccc1	NNC(=O)c1ccccc1	mol3462	NNC(=O)c1ccccc1
3.093333333	AttenGpKa training set	1	0	[NH3+]NC(=O)c1ccccc1	NNC(=O)c1ccccc1	mol3462	NNC(=O)c1ccccc1