pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.0	Baltruschat ChEMBL	2	1	COc1ccc2[nH]c([S@@+]([O-])Cc3[nH+]cc(C)c(OC)c3C)[nH+]c2c1	COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)[nH+]c2c1,COc1ccc2[nH]c([S@@+]([O-])Cc3[nH+]cc(C)c(OC)c3C)nc2c1	mol16602	COc1ccc2[nH]c([S@@+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1