pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.96	AttenGpKa training set	0	-1	CCOc1nc(O)n(-c2ccccc2)n1	CCOc1nc([O-])n(-c2ccccc2)n1	mol25516	CCOc1nc(O)n(-c2ccccc2)n1
-2.9	AttenGpKa training set	2	1	CCOc1nn(-c2ccccc2)c([OH2+])[nH+]1,CCOc1[nH+]c(O)n(-c2ccccc2)[nH+]1,CCOc1nc([OH2+])n(-c2ccccc2)[nH+]1	CCOc1nn(-c2ccccc2)c(O)[nH+]1,CCOc1nc(O)n(-c2ccccc2)[nH+]1	mol25516	CCOc1nc(O)n(-c2ccccc2)n1