pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.22	IUPAC digitized pKa	0	-1	CC(C)(C)S	CC(C)(C)[S-]	mol2579	CC(C)(C)S
11.14	Datawarrior	0	-1	CC(C)(C)S	CC(C)(C)[S-]	mol2579	CC(C)(C)S
11.2	OCHEM	0	-1	CC(C)(C)S	CC(C)(C)[S-]	mol2579	CC(C)(C)S
11.0500001907349	QSARToolbox	0	-1	CC(C)(C)S	CC(C)(C)[S-]	mol2579	CC(C)(C)S
11.1400003433228	QSARToolbox	0	-1	CC(C)(C)S	CC(C)(C)[S-]	mol2579	CC(C)(C)S
11.13666667	AttenGpKa training set	0	-1	CC(C)(C)S	CC(C)(C)[S-]	mol2579	CC(C)(C)S