pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.6	AttenGpKa training set	1	0	c1c[nH]c(-c2[nH]cc[nH+]2)n1	c1c[nH]c(-c2ncc[nH]2)n1	mol3912	c1c[nH]c(-c2ncc[nH]2)n1
4.57	AttenGpKa training set	1	0	c1c[nH]c(-c2[nH]cc[nH+]2)n1	c1c[nH]c(-c2ncc[nH]2)n1	mol3912	c1c[nH]c(-c2ncc[nH]2)n1