pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.452	IUPAC digitized pKa	0	-1	[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
9.3161	IUPAC digitized pKa	0	-1	[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
9.1855	IUPAC digitized pKa	0	-1	[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
9.0614	IUPAC digitized pKa	0	-1	[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
8.9402	IUPAC digitized pKa	0	-1	[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
8.8236	IUPAC digitized pKa	0	-1	[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
8.7121	IUPAC digitized pKa	0	-1	[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
8.6042	IUPAC digitized pKa	0	-1	[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
8.4993	IUPAC digitized pKa	0	-1	[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
8.95	IUPAC digitized pKa	0	-1	[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
9.11	IUPAC digitized pKa	0	-1	[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
8.74	IUPAC digitized pKa	0	-1	[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
9.924	IUPAC digitized pKa	0	-1	[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
9.182	IUPAC digitized pKa	0	-1	[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
9.07	IUPAC digitized pKa	0	-1	[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
9.06	OCHEM	0	-1	[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
8.5	QSARToolbox	0	-1	[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
9.07999992370606	QSARToolbox	0	-1	[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
9.01000022888184	QSARToolbox	0	-1	[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
9.0600004196167	QSARToolbox	0	-1	[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
9.026	AttenGpKa training set	0	-1	[NH3+]CCS(=O)(=O)[O-]	NCCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
-0.33	IUPAC digitized pKa	1	0	[NH3+]CCS(=O)(=O)O	[NH3+]CCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
1.5	IUPAC digitized pKa	1	0	[NH3+]CCS(=O)(=O)O	[NH3+]CCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O
1.506666667	AttenGpKa training set	1	0	[NH3+]CCS(=O)(=O)O	[NH3+]CCS(=O)(=O)[O-]	mol5277	NCCS(=O)(=O)O