pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.99	AttenGpKa training set	1	0	COC(=O)[C@H](N)CCCC[NH3+]	COC(=O)[C@H](N)CCCCN	mol29329	COC(=O)C(N)CCCCN
6.98	AttenGpKa training set	2	1	COC(=O)[C@H]([NH3+])CCCC[NH3+]	COC(=O)[C@H](N)CCCC[NH3+]	mol29329	COC(=O)C(N)CCCCN