pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.14	IUPAC digitized pKa	0	-1	CCCCc1c(O)ncnc1S	CCCCc1c(O)ncnc1[S-],CCCCc1c([O-])ncnc1S	mol7205	CCCCc1c(O)ncnc1S
5.1399998664856	QSARToolbox	0	-1	CCCCc1c(O)ncnc1S	CCCCc1c(O)ncnc1[S-],CCCCc1c([O-])ncnc1S	mol7205	CCCCc1c(O)ncnc1S
-1.79999995231628	QSARToolbox	1	0	CCCCc1c(S)nc[nH+]c1O,CCCCc1c(O)nc[nH+]c1S	CCCCc1c(O)ncnc1S	mol7205	CCCCc1c(O)ncnc1S
11.96	IUPAC digitized pKa	-1	-2	CCCCc1c(O)ncnc1[S-],CCCCc1c([O-])ncnc1S	CCCCc1c([O-])ncnc1[S-]	mol7205	CCCCc1c(O)ncnc1S
11.960000038147	QSARToolbox	-1	-2	CCCCc1c(O)ncnc1[S-],CCCCc1c([O-])ncnc1S	CCCCc1c([O-])ncnc1[S-]	mol7205	CCCCc1c(O)ncnc1S