pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.32	OCHEM	1	0	COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c([NH+]4CCOCC4)c3Cl)nc2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(N4CCOCC4)c3Cl)[nH+]c2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3[nH+]cc(C)c(N4CCOCC4)c3Cl)nc2c1	COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(N4CCOCC4)c3Cl)nc2c1	mol32095	COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(N4CCOCC4)c3Cl)nc2c1