pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.06	AttenGpKa training set	2	1	c1ccc(-c2ccc(-c3ccc[nH+]c3)s2)[nH+]c1	c1ccc(-c2ccc(-c3cccnc3)s2)[nH+]c1,c1ccc(-c2ccc(-c3ccc[nH+]c3)s2)nc1	mol25126	c1ccc(-c2ccc(-c3cccnc3)s2)nc1
3.5	AttenGpKa training set	2	1	c1ccc(-c2ccc(-c3ccc[nH+]c3)s2)[nH+]c1	c1ccc(-c2ccc(-c3cccnc3)s2)[nH+]c1,c1ccc(-c2ccc(-c3ccc[nH+]c3)s2)nc1	mol25126	c1ccc(-c2ccc(-c3cccnc3)s2)nc1