pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.6	IUPAC digitized pKa	0	-1	COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1	COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[n-]cn1	mol8555	COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1
7.88	IUPAC digitized pKa	1	0	COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1,COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]c[nH+]1	COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1	mol8555	COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1
6.12	IUPAC digitized pKa	2	1	COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1c[nH]c[nH+]1	COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1,COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]c[nH+]1	mol8555	COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1