pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.63	Datawarrior	1	0	O=[N+]([O-])c1cccc([C@H]2[NH2+]CCS2)c1	O=[N+]([O-])c1cccc([C@H]2NCCS2)c1	mol13394	O=[N+]([O-])c1cccc(C2NCCS2)c1
4.6300001	OCHEM	1	0	O=[N+]([O-])c1cccc([C@H]2[NH2+]CCS2)c1	O=[N+]([O-])c1cccc([C@H]2NCCS2)c1	mol13394	O=[N+]([O-])c1cccc(C2NCCS2)c1
4.63000011444092	QSARToolbox	1	0	O=[N+]([O-])c1cccc([C@H]2[NH2+]CCS2)c1	O=[N+]([O-])c1cccc([C@H]2NCCS2)c1	mol13394	O=[N+]([O-])c1cccc(C2NCCS2)c1