pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.05	Datawarrior	1	0	Brc1ccc([C@H]2[NH2+]CCS2)cc1	Brc1ccc([C@H]2NCCS2)cc1	mol12798	Brc1ccc(C2NCCS2)cc1
5.0500002	OCHEM	1	0	Brc1ccc([C@H]2[NH2+]CCS2)cc1	Brc1ccc([C@H]2NCCS2)cc1	mol12798	Brc1ccc(C2NCCS2)cc1
5.05000019073486	QSARToolbox	1	0	Brc1ccc([C@H]2[NH2+]CCS2)cc1	Brc1ccc([C@H]2NCCS2)cc1	mol12798	Brc1ccc(C2NCCS2)cc1