pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.27	Datawarrior	0	-1	c1c[nH]c(Cc2ncc[nH]2)n1	c1c[n-]c(Cc2ncc[nH]2)n1	mol13983	c1c[nH]c(Cc2ncc[nH]2)n1
7.6100001335144	QSARToolbox	0	-1	c1c[nH]c(Cc2ncc[nH]2)n1	c1c[n-]c(Cc2ncc[nH]2)n1	mol13983	c1c[nH]c(Cc2ncc[nH]2)n1
7.31	AttenGpKa training set	0	-1	c1c[nH]c(Cc2ncc[nH]2)n1	c1c[n-]c(Cc2ncc[nH]2)n1	mol13983	c1c[nH]c(Cc2ncc[nH]2)n1
4.9	Datawarrior	2	1	c1c[nH+]c(Cc2[nH]cc[nH+]2)[nH]1	c1c[nH]c(Cc2[nH]cc[nH+]2)n1	mol13983	c1c[nH]c(Cc2ncc[nH]2)n1
5.07000017166138	QSARToolbox	2	1	c1c[nH+]c(Cc2[nH]cc[nH+]2)[nH]1	c1c[nH]c(Cc2[nH]cc[nH+]2)n1	mol13983	c1c[nH]c(Cc2ncc[nH]2)n1
4.65999984741211	QSARToolbox	2	1	c1c[nH+]c(Cc2[nH]cc[nH+]2)[nH]1	c1c[nH]c(Cc2[nH]cc[nH+]2)n1	mol13983	c1c[nH]c(Cc2ncc[nH]2)n1
4.95	AttenGpKa training set	2	1	c1c[nH+]c(Cc2[nH]cc[nH+]2)[nH]1	c1c[nH]c(Cc2[nH]cc[nH+]2)n1	mol13983	c1c[nH]c(Cc2ncc[nH]2)n1