pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.82	Datawarrior	0	-1	O=C(O)CCCC[C@@H]1CCSS1	O=C([O-])CCCC[C@@H]1CCSS1	mol12522	O=C(O)CCCCC1CCSS1
4.8200002	OCHEM	0	-1	O=C(O)CCCC[C@@H]1CCSS1	O=C([O-])CCCC[C@@H]1CCSS1	mol12522	O=C(O)CCCCC1CCSS1
4.82000017166138	QSARToolbox	0	-1	O=C(O)CCCC[C@@H]1CCSS1	O=C([O-])CCCC[C@@H]1CCSS1	mol12522	O=C(O)CCCCC1CCSS1
5.40000009536743	QSARToolbox	0	-1	O=C(O)CCCC[C@@H]1CCSS1	O=C([O-])CCCC[C@@H]1CCSS1	mol12522	O=C(O)CCCCC1CCSS1
4.82102012634277	QSARToolbox	0	-1	O=C(O)CCCC[C@@H]1CCSS1	O=C([O-])CCCC[C@@H]1CCSS1	mol12522	O=C(O)CCCCC1CCSS1