pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.63	IUPAC digitized pKa	0	-1	C[C@@H](S)C(=O)O	C[C@@H](S)C(=O)[O-]	mol9045	CC(S)C(=O)O
3.66	IUPAC digitized pKa	0	-1	C[C@@H](S)C(=O)O	C[C@@H](S)C(=O)[O-]	mol9045	CC(S)C(=O)O
3.7	IUPAC digitized pKa	0	-1	C[C@@H](S)C(=O)O	C[C@@H](S)C(=O)[O-]	mol9045	CC(S)C(=O)O
3.35	Datawarrior	0	-1	C[C@@H](S)C(=O)O	C[C@@H](S)C(=O)[O-]	mol9045	CC(S)C(=O)O
3.3499999	OCHEM	0	-1	C[C@@H](S)C(=O)O	C[C@@H](S)C(=O)[O-]	mol9045	CC(S)C(=O)O
3.6	OCHEM	0	-1	C[C@@H](S)C(=O)O	C[C@@H](S)C(=O)[O-]	mol9045	CC(S)C(=O)O
3.39000010490417	QSARToolbox	0	-1	C[C@@H](S)C(=O)O	C[C@@H](S)C(=O)[O-]	mol9045	CC(S)C(=O)O
3.24000000953674	QSARToolbox	0	-1	C[C@@H](S)C(=O)O	C[C@@H](S)C(=O)[O-]	mol9045	CC(S)C(=O)O
3.57	AttenGpKa training set	0	-1	C[C@@H](S)C(=O)O	C[C@@H](S)C(=O)[O-]	mol9045	CC(S)C(=O)O
10.24	IUPAC digitized pKa	-1	-2	C[C@@H](S)C(=O)[O-]	C[C@@H]([S-])C(=O)[O-]	mol9045	CC(S)C(=O)O
10.18	IUPAC digitized pKa	-1	-2	C[C@@H](S)C(=O)[O-]	C[C@@H]([S-])C(=O)[O-]	mol9045	CC(S)C(=O)O
10.11	IUPAC digitized pKa	-1	-2	C[C@@H](S)C(=O)[O-]	C[C@@H]([S-])C(=O)[O-]	mol9045	CC(S)C(=O)O
10.26	IUPAC digitized pKa	-1	-2	C[C@@H](S)C(=O)[O-]	C[C@@H]([S-])C(=O)[O-]	mol9045	CC(S)C(=O)O
10.19	IUPAC digitized pKa	-1	-2	C[C@@H](S)C(=O)[O-]	C[C@@H]([S-])C(=O)[O-]	mol9045	CC(S)C(=O)O
10.0	IUPAC digitized pKa	-1	-2	C[C@@H](S)C(=O)[O-]	C[C@@H]([S-])C(=O)[O-]	mol9045	CC(S)C(=O)O
10.07	Datawarrior	-1	-2	C[C@@H](S)C(=O)[O-]	C[C@@H]([S-])C(=O)[O-]	mol9045	CC(S)C(=O)O
10.2	OCHEM	-1	-2	C[C@@H](S)C(=O)[O-]	C[C@@H]([S-])C(=O)[O-]	mol9045	CC(S)C(=O)O
9.61999988555908	QSARToolbox	-1	-2	C[C@@H](S)C(=O)[O-]	C[C@@H]([S-])C(=O)[O-]	mol9045	CC(S)C(=O)O
10.45	AttenGpKa training set	-1	-2	C[C@@H](S)C(=O)[O-]	C[C@@H]([S-])C(=O)[O-]	mol9045	CC(S)C(=O)O