pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.03	IUPAC digitized pKa	0	-1	[S-]c1ccc[nH+]c1,Sc1cccnc1	[S-]c1cccnc1	mol3730	Sc1cccnc1
7.01	Datawarrior	0	-1	[S-]c1ccc[nH+]c1,Sc1cccnc1	[S-]c1cccnc1	mol3730	Sc1cccnc1
7.0100002	OCHEM	0	-1	[S-]c1ccc[nH+]c1,Sc1cccnc1	[S-]c1cccnc1	mol3730	Sc1cccnc1
7.30000019073486	QSARToolbox	0	-1	[S-]c1ccc[nH+]c1,Sc1cccnc1	[S-]c1cccnc1	mol3730	Sc1cccnc1
2.26	IUPAC digitized pKa	1	0	Sc1ccc[nH+]c1	[S-]c1ccc[nH+]c1,Sc1cccnc1	mol3730	Sc1cccnc1
2.28	Datawarrior	1	0	Sc1ccc[nH+]c1	[S-]c1ccc[nH+]c1,Sc1cccnc1	mol3730	Sc1cccnc1
2.27999997138977	QSARToolbox	1	0	Sc1ccc[nH+]c1	[S-]c1ccc[nH+]c1,Sc1cccnc1	mol3730	Sc1cccnc1
2.25999999046326	QSARToolbox	1	0	Sc1ccc[nH+]c1	[S-]c1ccc[nH+]c1,Sc1cccnc1	mol3730	Sc1cccnc1