pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.31	Baltruschat ChEMBL	1	0	COc1cc2[nH]c([S@+]([O-])Cc3[nH+]ccc(OC)c3C)nc2cc1OC(F)F,COc1cc2[nH]c([S@+]([O-])Cc3nccc(OC)c3C)[nH+]c2cc1OC(F)F	COc1cc2[nH]c([S@+]([O-])Cc3nccc(OC)c3C)nc2cc1OC(F)F	mol19789	COc1cc2[nH]c([S+]([O-])Cc3nccc(OC)c3C)nc2cc1OC(F)F
4.96	Baltruschat ChEMBL	2	1	COc1cc2[nH]c([S@+]([O-])Cc3[nH+]ccc(OC)c3C)[nH+]c2cc1OC(F)F	COc1cc2[nH]c([S@+]([O-])Cc3[nH+]ccc(OC)c3C)nc2cc1OC(F)F,COc1cc2[nH]c([S@+]([O-])Cc3nccc(OC)c3C)[nH+]c2cc1OC(F)F	mol19789	COc1cc2[nH]c([S+]([O-])Cc3nccc(OC)c3C)nc2cc1OC(F)F