pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.52	Baltruschat ChEMBL	2	1	COc1c(OCC(F)(F)F)cc[nH+]c1C[S@@+]([O-])c1[nH]c2cscc2[nH+]1	COc1c(OCC(F)(F)F)cc[nH+]c1C[S@@+]([O-])c1nc2cscc2[nH]1,COc1c(OCC(F)(F)F)ccnc1C[S@@+]([O-])c1[nH]c2cscc2[nH+]1	mol20633	COc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2cscc2[nH]1