pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.53	Datawarrior	0	-1	c1ccc(-c2nn[nH]n2)cc1	c1ccc(-c2nn[n-]n2)cc1	mol13980	c1ccc(-c2nn[nH]n2)cc1
4.03	Datawarrior	0	-1	c1ccc(-c2nn[nH]n2)cc1	c1ccc(-c2nn[n-]n2)cc1	mol13980	c1ccc(-c2nn[nH]n2)cc1
4.2800002	OCHEM	0	-1	c1ccc(-c2nn[nH]n2)cc1	c1ccc(-c2nn[n-]n2)cc1	mol13980	c1ccc(-c2nn[nH]n2)cc1
4.03000020980835	QSARToolbox	0	-1	c1ccc(-c2nn[nH]n2)cc1	c1ccc(-c2nn[n-]n2)cc1	mol13980	c1ccc(-c2nn[nH]n2)cc1
4.53000020980835	QSARToolbox	0	-1	c1ccc(-c2nn[nH]n2)cc1	c1ccc(-c2nn[n-]n2)cc1	mol13980	c1ccc(-c2nn[nH]n2)cc1
4.83	AttenGpKa training set	0	-1	c1ccc(-c2nn[nH]n2)cc1	c1ccc(-c2nn[n-]n2)cc1	mol13980	c1ccc(-c2nn[nH]n2)cc1
-2.32	AttenGpKa training set	1	0	c1ccc(-c2nn[nH][nH+]2)cc1,c1ccc(-c2n[nH][nH+]n2)cc1,c1ccc(-c2n[nH]n[nH+]2)cc1	c1ccc(-c2nn[nH]n2)cc1	mol13980	c1ccc(-c2nn[nH]n2)cc1