pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
0.05	AttenGpKa training set	2	1	c1ccc(-[n+]2cn3c([nH+]2)CCC3)nc1,c1ccc(-[n+]2cn3c(n2)CCC3)[nH+]c1	c1ccc(-[n+]2cn3c(n2)CCC3)nc1	mol26477	c1ccc(-[n+]2cn3c(n2)CCC3)nc1