pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.55	Datawarrior	1	0	O=[N+]([O-])c1ccc([C@H]2[NH2+]CCS2)cc1	O=[N+]([O-])c1ccc([C@H]2NCCS2)cc1	mol13395	O=[N+]([O-])c1ccc(C2NCCS2)cc1
4.5500002	OCHEM	1	0	O=[N+]([O-])c1ccc([C@H]2[NH2+]CCS2)cc1	O=[N+]([O-])c1ccc([C@H]2NCCS2)cc1	mol13395	O=[N+]([O-])c1ccc(C2NCCS2)cc1
4.55000019073486	QSARToolbox	1	0	O=[N+]([O-])c1ccc([C@H]2[NH2+]CCS2)cc1	O=[N+]([O-])c1ccc([C@H]2NCCS2)cc1	mol13395	O=[N+]([O-])c1ccc(C2NCCS2)cc1