pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.76	IUPAC digitized pKa	0	-1	CCCc1cc(=O)[nH]c(=S)[nH]1	CCCc1cc(=O)[n-]c(=S)[nH]1,CCCc1cc(=O)[nH]c(=S)[n-]1	mol10375	CCCc1cc(=O)[nH]c(=S)[nH]1
7.48	IUPAC digitized pKa	0	-1	CCCc1cc(=O)[nH]c(=S)[nH]1	CCCc1cc(=O)[n-]c(=S)[nH]1,CCCc1cc(=O)[nH]c(=S)[n-]1	mol10375	CCCc1cc(=O)[nH]c(=S)[nH]1
7.17	IUPAC digitized pKa	0	-1	CCCc1cc(=O)[nH]c(=S)[nH]1	CCCc1cc(=O)[n-]c(=S)[nH]1,CCCc1cc(=O)[nH]c(=S)[n-]1	mol10375	CCCc1cc(=O)[nH]c(=S)[nH]1
7.8	IUPAC digitized pKa	0	-1	CCCc1cc(=O)[nH]c(=S)[nH]1	CCCc1cc(=O)[n-]c(=S)[nH]1,CCCc1cc(=O)[nH]c(=S)[n-]1	mol10375	CCCc1cc(=O)[nH]c(=S)[nH]1
8.25	QSARToolbox	0	-1	CCCc1cc(=O)[nH]c(=S)[nH]1	CCCc1cc(=O)[n-]c(=S)[nH]1,CCCc1cc(=O)[nH]c(=S)[n-]1	mol10375	CCCc1cc(=O)[nH]c(=S)[nH]1
-6.53999996185303	QSARToolbox	2	1	CCCc1cc(=[OH+])[nH]c(=[SH+])[nH]1	CCCc1cc(=[OH+])[nH]c(=S)[nH]1	mol10375	CCCc1cc(=O)[nH]c(=S)[nH]1
-4.21999979019165	QSARToolbox	2	1	CCCc1cc(=[OH+])[nH]c(=[SH+])[nH]1	CCCc1cc(=[OH+])[nH]c(=S)[nH]1	mol10375	CCCc1cc(=O)[nH]c(=S)[nH]1