pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.1	IUPAC digitized pKa	0	-1	CC(C)c1c(O)ncnc1S	CC(C)c1c([O-])ncnc1S,CC(C)c1c(O)ncnc1[S-]	mol7465	CC(C)c1c(O)ncnc1S
5.09999990463257	QSARToolbox	0	-1	CC(C)c1c(O)ncnc1S	CC(C)c1c([O-])ncnc1S,CC(C)c1c(O)ncnc1[S-]	mol7465	CC(C)c1c(O)ncnc1S
-0.66	IUPAC digitized pKa	1	0	CC(C)c1c(S)nc[nH+]c1O,CC(C)c1c(O)nc[nH+]c1S	CC(C)c1c(O)ncnc1S	mol7465	CC(C)c1c(O)ncnc1S
-0.660000026226044	QSARToolbox	1	0	CC(C)c1c(S)nc[nH+]c1O,CC(C)c1c(O)nc[nH+]c1S	CC(C)c1c(O)ncnc1S	mol7465	CC(C)c1c(O)ncnc1S
12.3	IUPAC digitized pKa	-1	-2	CC(C)c1c([O-])ncnc1S,CC(C)c1c(O)ncnc1[S-]	CC(C)c1c([O-])ncnc1[S-]	mol7465	CC(C)c1c(O)ncnc1S
12.3000001907349	QSARToolbox	-1	-2	CC(C)c1c([O-])ncnc1S,CC(C)c1c(O)ncnc1[S-]	CC(C)c1c([O-])ncnc1[S-]	mol7465	CC(C)c1c(O)ncnc1S