pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.11	IUPAC digitized pKa	0	-1	NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	mol11741	NCC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O
6.85	IUPAC digitized pKa	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+]CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	mol11741	NCC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O
3.02	IUPAC digitized pKa	2	1	[NH3+]CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	mol11741	NCC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O