pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.16	AttenGpKa training set	0	-1	CC(=O)NCCC(=O)N[C@@H](CS)C(=O)O	CC(=O)NCCC(=O)N[C@@H](CS)C(=O)[O-]	mol29450	CC(=O)NCCC(=O)NC(CS)C(=O)O
9.74	AttenGpKa training set	-1	-2	CC(=O)NCCC(=O)N[C@@H](CS)C(=O)[O-]	CC(=O)NCCC(=O)N[C@@H](C[S-])C(=O)[O-],CC(=O)NCCC(=O)[N-][C@@H](CS)C(=O)[O-]	mol29450	CC(=O)NCCC(=O)NC(CS)C(=O)O