pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.5	AttenGpKa training set	1	0	O=S(=O)(CC[NH+]1CC[C@@H](Cc2ccccc2)[C@@H](O)C1)c1ccc(O)cc1	O=S(=O)(CCN1CC[C@@H](Cc2ccccc2)[C@@H](O)C1)c1ccc(O)cc1,O=S(=O)(CC[NH+]1CC[C@@H](Cc2ccccc2)[C@@H](O)C1)c1ccc([O-])cc1	mol29970	O=S(=O)(CCN1CC[C@@H](Cc2ccccc2)[C@@H](O)C1)c1ccc(O)cc1