pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.89	OCHEM	1	0	COc1ccc2[nH]c([S@@+]([O-])Cc3[nH+]ccc(N4CCOCC4)c3F)nc2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3nccc(N4CCOCC4)c3F)[nH+]c2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3nccc([NH+]4CCOCC4)c3F)nc2c1	COc1ccc2[nH]c([S@@+]([O-])Cc3nccc(N4CCOCC4)c3F)nc2c1	mol32090	COc1ccc2[nH]c([S+]([O-])Cc3nccc(N4CCOCC4)c3F)nc2c1