pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.46	Organic Oxygen Acids and Nitrogen Bases	1	0	CCC(=O)O[C@@]1(c2ccccc2)CC[NH+](C)C[C@@H]1C	CCC(=O)O[C@@]1(c2ccccc2)CCN(C)C[C@@H]1C	mol21820	CCC(=O)OC1(c2ccccc2)CCN(C)CC1C
8.6599998	OCHEM	1	0	CCC(=O)O[C@@]1(c2ccccc2)CC[NH+](C)C[C@@H]1C	CCC(=O)O[C@@]1(c2ccccc2)CCN(C)C[C@@H]1C	mol21820	CCC(=O)OC1(c2ccccc2)CCN(C)CC1C