pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.1	Datawarrior	0	-1	NC1=[NH+][C@H](CC(=O)[O-])C(=O)N1CCC[C@@H]([NH3+])C(=O)[O-]	NC1=N[C@H](CC(=O)[O-])C(=O)N1CCC[C@@H]([NH3+])C(=O)[O-],NC1=[NH+][C@H](CC(=O)[O-])C(=O)N1CCC[C@@H](N)C(=O)[O-]	mol15570	NC1=NC(CC(=O)O)C(=O)N1CCCC(N)C(=O)O
3.26	Datawarrior	1	0	NC1=[NH+][C@H](CC(=O)O)C(=O)N1CCC[C@@H]([NH3+])C(=O)[O-],NC1=[NH+][C@H](CC(=O)[O-])C(=O)N1CCC[C@@H]([NH3+])C(=O)O	NC1=[NH+][C@H](CC(=O)[O-])C(=O)N1CCC[C@@H]([NH3+])C(=O)[O-]	mol15570	NC1=NC(CC(=O)O)C(=O)N1CCCC(N)C(=O)O
1.86	Datawarrior	2	1	NC1=[NH+][C@H](CC(=O)O)C(=O)N1CCC[C@@H]([NH3+])C(=O)O	NC1=[NH+][C@H](CC(=O)O)C(=O)N1CCC[C@@H]([NH3+])C(=O)[O-],NC1=[NH+][C@H](CC(=O)[O-])C(=O)N1CCC[C@@H]([NH3+])C(=O)O	mol15570	NC1=NC(CC(=O)O)C(=O)N1CCCC(N)C(=O)O
2.5599999	OCHEM	2	1	NC1=[NH+][C@H](CC(=O)O)C(=O)N1CCC[C@@H]([NH3+])C(=O)O	NC1=[NH+][C@H](CC(=O)O)C(=O)N1CCC[C@@H]([NH3+])C(=O)[O-],NC1=[NH+][C@H](CC(=O)[O-])C(=O)N1CCC[C@@H]([NH3+])C(=O)O	mol15570	NC1=NC(CC(=O)O)C(=O)N1CCCC(N)C(=O)O
9.55	Datawarrior	-1	-2	NC1=N[C@H](CC(=O)[O-])C(=O)N1CCC[C@@H]([NH3+])C(=O)[O-],NC1=[NH+][C@H](CC(=O)[O-])C(=O)N1CCC[C@@H](N)C(=O)[O-]	NC1=N[C@H](CC(=O)[O-])C(=O)N1CCC[C@@H](N)C(=O)[O-]	mol15570	NC1=NC(CC(=O)O)C(=O)N1CCCC(N)C(=O)O
9.5500002	OCHEM	-1	-2	NC1=N[C@H](CC(=O)[O-])C(=O)N1CCC[C@@H]([NH3+])C(=O)[O-],NC1=[NH+][C@H](CC(=O)[O-])C(=O)N1CCC[C@@H](N)C(=O)[O-]	NC1=N[C@H](CC(=O)[O-])C(=O)N1CCC[C@@H](N)C(=O)[O-]	mol15570	NC1=NC(CC(=O)O)C(=O)N1CCCC(N)C(=O)O