pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.2	Datawarrior	1	0	Oc1cccc([C@H]2[NH2+]CCS2)c1	Oc1cccc([C@H]2NCCS2)c1	mol12835	Oc1cccc(C2NCCS2)c1
5.1999998	OCHEM	1	0	Oc1cccc([C@H]2[NH2+]CCS2)c1	Oc1cccc([C@H]2NCCS2)c1	mol12835	Oc1cccc(C2NCCS2)c1
5.19999980926514	QSARToolbox	1	0	Oc1cccc([C@H]2[NH2+]CCS2)c1	Oc1cccc([C@H]2NCCS2)c1	mol12835	Oc1cccc(C2NCCS2)c1