pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.45	Datawarrior	1	0	COc1ccc([C@H]2[NH2+]CCS2)cc1	COc1ccc([C@H]2NCCS2)cc1	mol13812	COc1ccc(C2NCCS2)cc1
5.4499998	OCHEM	1	0	COc1ccc([C@H]2[NH2+]CCS2)cc1	COc1ccc([C@H]2NCCS2)cc1	mol13812	COc1ccc(C2NCCS2)cc1
5.44999980926514	QSARToolbox	1	0	COc1ccc([C@H]2[NH2+]CCS2)cc1	COc1ccc([C@H]2NCCS2)cc1	mol13812	COc1ccc(C2NCCS2)cc1