pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.3	IUPAC digitized pKa	0	-1	CCCCc1nc(O)cc(S)n1	CCCCc1nc(O)cc([S-])n1,CCCCc1nc([O-])cc(S)n1	mol7204	CCCCc1nc(O)cc(S)n1
5.30000019073486	QSARToolbox	0	-1	CCCCc1nc(O)cc(S)n1	CCCCc1nc(O)cc([S-])n1,CCCCc1nc([O-])cc(S)n1	mol7204	CCCCc1nc(O)cc(S)n1
-1.16999995708466	QSARToolbox	2	1	CCCCc1[nH+]c(O)cc(S)[nH+]1	CCCCc1nc(S)cc(O)[nH+]1,CCCCc1nc(O)cc(S)[nH+]1	mol7204	CCCCc1nc(O)cc(S)n1
12.02	IUPAC digitized pKa	-1	-2	CCCCc1nc(O)cc([S-])n1,CCCCc1nc([O-])cc(S)n1	CCCCc1nc([O-])cc([S-])n1	mol7204	CCCCc1nc(O)cc(S)n1
12.1999998092651	QSARToolbox	-1	-2	CCCCc1nc(O)cc([S-])n1,CCCCc1nc([O-])cc(S)n1	CCCCc1nc([O-])cc([S-])n1	mol7204	CCCCc1nc(O)cc(S)n1