pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.9	Baltruschat ChEMBL	0	-1	CCOCCNCc1cc2cc(S(N)(=O)=O)oc2s1	CCOCCNCc1cc2cc(S([NH-])(=O)=O)oc2s1	mol16122	CCOCCNCc1cc2cc(S(N)(=O)=O)oc2s1
6.85	Baltruschat ChEMBL	1	0	CCOCC[NH2+]Cc1cc2cc(S(N)(=O)=O)oc2s1	CCOCCNCc1cc2cc(S(N)(=O)=O)oc2s1	mol16122	CCOCCNCc1cc2cc(S(N)(=O)=O)oc2s1