pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.59	AttenGpKa training set	2	1	c1ccc(-c2ccc(-c3cccc[nH+]3)s2)[nH+]c1	c1ccc(-c2ccc(-c3cccc[nH+]3)s2)nc1	mol25125	c1ccc(-c2ccc(-c3ccccn3)s2)nc1
2.92	AttenGpKa training set	2	1	c1ccc(-c2ccc(-c3cccc[nH+]3)s2)[nH+]c1	c1ccc(-c2ccc(-c3cccc[nH+]3)s2)nc1	mol25125	c1ccc(-c2ccc(-c3ccccn3)s2)nc1