pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.8	Datawarrior	1	0	CCOC(=O)[C@@H]1CC2CC[NH+]1CC2	CCOC(=O)[C@@H]1CC2CCN1CC2	mol13794	CCOC(=O)C1CC2CCN1CC2
8.8000002	OCHEM	1	0	CCOC(=O)[C@@H]1CC2CC[NH+]1CC2	CCOC(=O)[C@@H]1CC2CCN1CC2	mol13794	CCOC(=O)C1CC2CCN1CC2
8.80000019073486	QSARToolbox	1	0	CCOC(=O)[C@@H]1CC2CC[NH+]1CC2	CCOC(=O)[C@@H]1CC2CCN1CC2	mol13794	CCOC(=O)C1CC2CCN1CC2