pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.01	Datawarrior	1	0	Clc1ccc([C@@H]2[NH2+]CCS2)cc1	Clc1ccc([C@@H]2NCCS2)cc1	mol12796	Clc1ccc(C2NCCS2)cc1
5.0100002	OCHEM	1	0	Clc1ccc([C@@H]2[NH2+]CCS2)cc1	Clc1ccc([C@@H]2NCCS2)cc1	mol12796	Clc1ccc(C2NCCS2)cc1
5.01000022888184	QSARToolbox	1	0	Clc1ccc([C@@H]2[NH2+]CCS2)cc1	Clc1ccc([C@@H]2NCCS2)cc1	mol12796	Clc1ccc(C2NCCS2)cc1