pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
14.21	IUPAC digitized pKa	0	-1	c1cn[nH]c1	c1cn[n-]c1	mol4001	c1cn[nH]c1
14.18	Datawarrior	0	-1	c1cn[nH]c1	c1cn[n-]c1	mol4001	c1cn[nH]c1
14.1800003051758	QSARToolbox	0	-1	c1cn[nH]c1	c1cn[n-]c1	mol4001	c1cn[nH]c1
14.06	AttenGpKa training set	0	-1	c1cn[nH]c1	c1cn[n-]c1	mol4001	c1cn[nH]c1
2.48	IUPAC digitized pKa	1	0	c1c[nH][nH+]c1	c1cn[nH]c1	mol4001	c1cn[nH]c1
2.52	IUPAC digitized pKa	1	0	c1c[nH][nH+]c1	c1cn[nH]c1	mol4001	c1cn[nH]c1
2.61	Datawarrior	1	0	c1c[nH][nH+]c1	c1cn[nH]c1	mol4001	c1cn[nH]c1
2.6099999	OCHEM	1	0	c1c[nH][nH+]c1	c1cn[nH]c1	mol4001	c1cn[nH]c1
2.78999996185303	QSARToolbox	1	0	c1c[nH][nH+]c1	c1cn[nH]c1	mol4001	c1cn[nH]c1
2.64000010490417	QSARToolbox	1	0	c1c[nH][nH+]c1	c1cn[nH]c1	mol4001	c1cn[nH]c1
2.65000009536743	QSARToolbox	1	0	c1c[nH][nH+]c1	c1cn[nH]c1	mol4001	c1cn[nH]c1
2.52999997138977	QSARToolbox	1	0	c1c[nH][nH+]c1	c1cn[nH]c1	mol4001	c1cn[nH]c1
2.66000008583069	QSARToolbox	1	0	c1c[nH][nH+]c1	c1cn[nH]c1	mol4001	c1cn[nH]c1
2.48000001907349	QSARToolbox	1	0	c1c[nH][nH+]c1	c1cn[nH]c1	mol4001	c1cn[nH]c1
2.63	AttenGpKa training set	1	0	c1c[nH][nH+]c1	c1cn[nH]c1	mol4001	c1cn[nH]c1