pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.62	IUPAC digitized pKa	0	-1	OC[C@@H](S)CS	OC[C@@H](S)C[S-],OC[C@@H]([S-])CS	mol9067	OCC(S)CS
8.69	IUPAC digitized pKa	0	-1	OC[C@@H](S)CS	OC[C@@H](S)C[S-],OC[C@@H]([S-])CS	mol9067	OCC(S)CS
8.6199999	OCHEM	0	-1	OC[C@@H](S)CS	OC[C@@H](S)C[S-],OC[C@@H]([S-])CS	mol9067	OCC(S)CS
8.61999988555908	QSARToolbox	0	-1	OC[C@@H](S)CS	OC[C@@H](S)C[S-],OC[C@@H]([S-])CS	mol9067	OCC(S)CS
8.605	AttenGpKa training set	0	-1	OC[C@@H](S)CS	OC[C@@H](S)C[S-],OC[C@@H]([S-])CS	mol9067	OCC(S)CS
10.57	IUPAC digitized pKa	-1	-2	OC[C@@H](S)C[S-],OC[C@@H]([S-])CS	OC[C@@H]([S-])C[S-]	mol9067	OCC(S)CS
10.72	IUPAC digitized pKa	-1	-2	OC[C@@H](S)C[S-],OC[C@@H]([S-])CS	OC[C@@H]([S-])C[S-]	mol9067	OCC(S)CS
10.59	Datawarrior	-1	-2	OC[C@@H](S)C[S-],OC[C@@H]([S-])CS	OC[C@@H]([S-])C[S-]	mol9067	OCC(S)CS
10.5900001525879	QSARToolbox	-1	-2	OC[C@@H](S)C[S-],OC[C@@H]([S-])CS	OC[C@@H]([S-])C[S-]	mol9067	OCC(S)CS
10.535	AttenGpKa training set	-1	-2	OC[C@@H](S)C[S-],OC[C@@H]([S-])CS	OC[C@@H]([S-])C[S-]	mol9067	OCC(S)CS