pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.49	AttenGpKa training set	1	0	c1ccc(-c2ccc(-c3cc[nH+]cc3)s2)nc1,c1ccc(-c2ccc(-c3ccncc3)s2)[nH+]c1	c1ccc(-c2ccc(-c3ccncc3)s2)nc1	mol25127	c1ccc(-c2ccc(-c3ccncc3)s2)nc1
2.98	AttenGpKa training set	2	1	c1ccc(-c2ccc(-c3cc[nH+]cc3)s2)[nH+]c1	c1ccc(-c2ccc(-c3cc[nH+]cc3)s2)nc1,c1ccc(-c2ccc(-c3ccncc3)s2)[nH+]c1	mol25127	c1ccc(-c2ccc(-c3ccncc3)s2)nc1