pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.26	AttenGpKa training set	0	-1	[NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CC(=O)[O-])C(=O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CC(=O)O)C(=O)[O-],[NH2+]=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)[O-])C(=O)[O-]	[NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CC(=O)[O-])C(=O)[O-]	mol29390	N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O
1.62	AttenGpKa training set	2	1	[NH2+]=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)O)C(=O)O	[NH2+]=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)[O-])C(=O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CC(=O)O)C(=O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)O)C(=O)[O-]	mol29390	N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O
2.7	AttenGpKa training set	2	1	[NH2+]=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)O)C(=O)O	[NH2+]=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)[O-])C(=O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CC(=O)O)C(=O)O,[NH2+]=C(NCCC[C@H]([NH3+])C(=O)O)N[C@@H](CC(=O)O)C(=O)[O-]	mol29390	N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O
12.0	AttenGpKa training set	-2	-3	N=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-]	N=C(NCCC[C@H](N)C(=O)[O-])N[C@@H](CC(=O)[O-])C(=O)[O-]	mol29390	N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O
9.58	AttenGpKa training set	-1	-2	[NH2+]=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CC(=O)[O-])C(=O)[O-]	N=C(NCCC[C@H]([NH3+])C(=O)[O-])N[C@@H](CC(=O)[O-])C(=O)[O-],N[C@@H](CCCNC(=[NH2+])N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-]	mol29390	N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O