pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.3	Baltruschat ChEMBL	1	0	CC(C)C[C@H](O)[C@H](O)[C@@H]([NH3+])CC1CCCCC1	CC(C)C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1	mol16071	CC(C)C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1