pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.55	AttenGpKa training set	0	-1	[NH3+][C@@H](CCC(=O)NO)C(=O)[O-]	N[C@@H](CCC(=O)NO)C(=O)[O-],[NH3+][C@@H](CCC(=O)N[O-])C(=O)[O-]	mol31414	N[C@@H](CCC(=O)NO)C(=O)O
2.21	AttenGpKa training set	1	0	[NH3+][C@@H](CCC(=O)NO)C(=O)O	[NH3+][C@@H](CCC(=O)NO)C(=O)[O-]	mol31414	N[C@@H](CCC(=O)NO)C(=O)O
9.5	AttenGpKa training set	-1	-2	N[C@@H](CCC(=O)NO)C(=O)[O-],[NH3+][C@@H](CCC(=O)N[O-])C(=O)[O-]	N[C@@H](CCC(=O)N[O-])C(=O)[O-],N[C@@H](CCC(=O)[N-]O)C(=O)[O-]	mol31414	N[C@@H](CCC(=O)NO)C(=O)O