pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.06	AttenGpKa training set	1	0	CC[NH+](CC)CCOC(=O)[C@@H](Cc1cccc2ccccc12)C[C@@H]1CCCO1	CCN(CC)CCOC(=O)[C@@H](Cc1cccc2ccccc12)C[C@@H]1CCCO1	mol24454	CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1