pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
13.5	Datawarrior	0	-1	NC(=O)c1cccnc1	[NH-]C(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
10.6499996185303	QSARToolbox	0	-1	NC(=O)c1cccnc1	[NH-]C(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
10.6999998092651	QSARToolbox	0	-1	NC(=O)c1cccnc1	[NH-]C(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.35	IUPAC digitized pKa	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.328	IUPAC digitized pKa	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.2	IUPAC digitized pKa	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.32	Datawarrior	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.3199999	OCHEM	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.339	OCHEM	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.34999990463257	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.32800006866455	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.20000004768372	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.5	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.09999990463257	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
1.70000004768372	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
1.79999995231628	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
1.89999997615814	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.27999997138977	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
2.40000009536743	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.29999995231628	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.36999988555908	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.32999992370605	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.4300000667572	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.11999988555908	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.3199999332428	QSARToolbox	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
3.4	AttenGpKa training set	1	0	NC(=O)c1ccc[nH+]c1	NC(=O)c1cccnc1	mol3644	NC(=O)c1cccnc1
0.5	QSARToolbox	2	1	NC(=[OH+])c1ccc[nH+]c1	NC(=O)c1ccc[nH+]c1	mol3644	NC(=O)c1cccnc1