pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.32	AttenGpKa training set	1	0	CCOC(=O)[C@H](N)CCCC[NH3+],CCOC(=O)[C@H]([NH3+])CCCCN	CCOC(=O)[C@H](N)CCCCN	mol29338	CCOC(=O)C(N)CCCCN
7.18	AttenGpKa training set	2	1	CCOC(=O)[C@H]([NH3+])CCCC[NH3+]	CCOC(=O)[C@H](N)CCCC[NH3+],CCOC(=O)[C@H]([NH3+])CCCCN	mol29338	CCOC(=O)C(N)CCCCN