pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.4	Datawarrior	1	0	COC(=O)[C@@H]1C[NH+]2CCC1CC2	COC(=O)[C@@H]1CN2CCC1CC2	mol4480	COC(=O)C1CN2CCC1CC2
9.3999996	OCHEM	1	0	COC(=O)[C@@H]1C[NH+]2CCC1CC2	COC(=O)[C@@H]1CN2CCC1CC2	mol4480	COC(=O)C1CN2CCC1CC2
9.39999961853027	QSARToolbox	1	0	COC(=O)[C@@H]1C[NH+]2CCC1CC2	COC(=O)[C@@H]1CN2CCC1CC2	mol4480	COC(=O)C1CN2CCC1CC2