pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.96	IUPAC digitized pKa	0	-1	c1ncc2[nH]cnc2n1	c1ncc2[n-]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
8.98	IUPAC digitized pKa	0	-1	c1ncc2[nH]cnc2n1	c1ncc2[n-]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
8.72	IUPAC digitized pKa	0	-1	c1ncc2[nH]cnc2n1	c1ncc2[n-]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
8.5	IUPAC digitized pKa	0	-1	c1ncc2[nH]cnc2n1	c1ncc2[n-]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
8.35	IUPAC digitized pKa	0	-1	c1ncc2[nH]cnc2n1	c1ncc2[n-]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
8.92	Datawarrior	0	-1	c1ncc2[nH]cnc2n1	c1ncc2[n-]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
8.9200001	OCHEM	0	-1	c1ncc2[nH]cnc2n1	c1ncc2[n-]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
8.93000030517578	QSARToolbox	0	-1	c1ncc2[nH]cnc2n1	c1ncc2[n-]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
8.92000007629395	QSARToolbox	0	-1	c1ncc2[nH]cnc2n1	c1ncc2[n-]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
8.97999954223633	QSARToolbox	0	-1	c1ncc2[nH]cnc2n1	c1ncc2[n-]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
8.72000026702881	QSARToolbox	0	-1	c1ncc2[nH]cnc2n1	c1ncc2[n-]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
8.93	AttenGpKa training set	0	-1	c1ncc2[nH]cnc2n1	c1ncc2[n-]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
2.3	IUPAC digitized pKa	1	0	c1ncc2[nH]c[nH+]c2n1,c1nc2nc[nH+]cc2[nH]1,c1nc2[nH+]cncc2[nH]1	c1ncc2[nH]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
2.48	IUPAC digitized pKa	1	0	c1ncc2[nH]c[nH+]c2n1,c1nc2nc[nH+]cc2[nH]1,c1nc2[nH+]cncc2[nH]1	c1ncc2[nH]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
2.45	Datawarrior	1	0	c1ncc2[nH]c[nH+]c2n1,c1nc2nc[nH+]cc2[nH]1,c1nc2[nH+]cncc2[nH]1	c1ncc2[nH]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
2.51999998092651	QSARToolbox	1	0	c1ncc2[nH]c[nH+]c2n1,c1nc2nc[nH+]cc2[nH]1,c1nc2[nH+]cncc2[nH]1	c1ncc2[nH]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
2.39000010490417	QSARToolbox	1	0	c1ncc2[nH]c[nH+]c2n1,c1nc2nc[nH+]cc2[nH]1,c1nc2[nH+]cncc2[nH]1	c1ncc2[nH]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
2.39	AttenGpKa training set	1	0	c1ncc2[nH]c[nH+]c2n1,c1nc2nc[nH+]cc2[nH]1,c1nc2[nH+]cncc2[nH]1	c1ncc2[nH]cnc2n1	mol4846	c1ncc2[nH]cnc2n1
-1.66	AttenGpKa training set	2	1	c1nc2[nH+]c[nH]c2c[nH+]1,c1ncc2[nH]c[nH+]c2[nH+]1,c1nc2[nH+]c[nH+]cc2[nH]1	c1ncc2[nH]c[nH+]c2n1,c1nc2nc[nH+]cc2[nH]1,c1nc2[nH+]cncc2[nH]1	mol4846	c1ncc2[nH]cnc2n1
-6.0	AttenGpKa training set	3	2	c1[nH]c2c[nH+]c[nH+]c2[nH+]1	c1nc2[nH+]c[nH]c2c[nH+]1,c1ncc2[nH]c[nH+]c2[nH+]1,c1nc2[nH+]c[nH+]cc2[nH]1	mol4846	c1ncc2[nH]cnc2n1