pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.12	Datawarrior	1	0	COc1cccc([C@H]2[NH2+]CCS2)c1	COc1cccc([C@H]2NCCS2)c1	mol13811	COc1cccc(C2NCCS2)c1
5.1199999	OCHEM	1	0	COc1cccc([C@H]2[NH2+]CCS2)c1	COc1cccc([C@H]2NCCS2)c1	mol13811	COc1cccc(C2NCCS2)c1
5.11999988555908	QSARToolbox	1	0	COc1cccc([C@H]2[NH2+]CCS2)c1	COc1cccc([C@H]2NCCS2)c1	mol13811	COc1cccc(C2NCCS2)c1