pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.08	AttenGpKa training set	0	-1	CC(=O)N[C@@H](CS)C(=O)O	CC(=O)N[C@@H](CS)C(=O)[O-]	mol2002	CC(=O)N[C@@H](CS)C(=O)O
9.52	IUPAC digitized pKa	-1	-2	CC(=O)N[C@@H](CS)C(=O)[O-]	CC(=O)N[C@@H](C[S-])C(=O)[O-]	mol2002	CC(=O)N[C@@H](CS)C(=O)O
9.52000045776367	QSARToolbox	-1	-2	CC(=O)N[C@@H](CS)C(=O)[O-]	CC(=O)N[C@@H](C[S-])C(=O)[O-]	mol2002	CC(=O)N[C@@H](CS)C(=O)O
9.51000022888184	QSARToolbox	-1	-2	CC(=O)N[C@@H](CS)C(=O)[O-]	CC(=O)N[C@@H](C[S-])C(=O)[O-]	mol2002	CC(=O)N[C@@H](CS)C(=O)O
9.60000038146973	QSARToolbox	-1	-2	CC(=O)N[C@@H](CS)C(=O)[O-]	CC(=O)N[C@@H](C[S-])C(=O)[O-]	mol2002	CC(=O)N[C@@H](CS)C(=O)O
9.6899995803833	QSARToolbox	-1	-2	CC(=O)N[C@@H](CS)C(=O)[O-]	CC(=O)N[C@@H](C[S-])C(=O)[O-]	mol2002	CC(=O)N[C@@H](CS)C(=O)O
9.62	AttenGpKa training set	-1	-2	CC(=O)N[C@@H](CS)C(=O)[O-]	CC(=O)N[C@@H](C[S-])C(=O)[O-]	mol2002	CC(=O)N[C@@H](CS)C(=O)O