pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.72	IUPAC digitized pKa	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.44	IUPAC digitized pKa	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.48	IUPAC digitized pKa	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.32	IUPAC digitized pKa	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.17	IUPAC digitized pKa	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.43	IUPAC digitized pKa	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.47	Datawarrior	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.88	OCHEM	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.4700003	OCHEM	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.4	OCHEM	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.6	Baltruschat ChEMBL	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.72000026702881	QSARToolbox	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.5	QSARToolbox	0	-1	OCCS	OCC[S-]	mol1998	OCCS
10.5600004196167	QSARToolbox	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.39999961853027	QSARToolbox	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.60000038146973	QSARToolbox	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.63000011444092	QSARToolbox	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.55000019073486	QSARToolbox	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.47999954223633	QSARToolbox	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.31999969482422	QSARToolbox	0	-1	OCCS	OCC[S-]	mol1998	OCCS
9.61	AttenGpKa training set	0	-1	OCCS	OCC[S-]	mol1998	OCCS