pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.11	IUPAC digitized pKa	1	0	NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)C[NH3+],NCC(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(N)=O	NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O	mol8545	NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
6.61	IUPAC digitized pKa	2	1	NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)CNC(=O)C[NH3+]	NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)C[NH3+],NCC(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(N)=O	mol8545	NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O