pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.4	AttenGpKa training set	1	0	COc1ccc2nccc([C@H](O)[C@H]3CCC4CC[NH+]3CC4)c2c1	COc1ccc2nccc([C@H](O)[C@H]3CCC4CCN3CC4)c2c1	mol29834	COc1ccc2nccc([C@H](O)C3CCC4CCN3CC4)c2c1