pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.15	AttenGpKa training set	1	0	CCCOc1cc2c(cc1OCCC)C(=O)[C@@](F)(CC1CC[NH+](Cc3ccccc3)CC1)C2	CCCOc1cc2c(cc1OCCC)C(=O)[C@@](F)(CC1CCN(Cc3ccccc3)CC1)C2	mol30081	CCCOc1cc2c(cc1OCCC)C(=O)C(F)(CC1CCN(Cc3ccccc3)CC1)C2