pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.23	Baltruschat ChEMBL	1	0	COc1c(C)cnc(C[S@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c1C,COc1c(C)c[nH+]c(C[S@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1C	COc1c(C)cnc(C[S@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1C	mol19790	COc1c(C)cnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1C
4.16	Baltruschat ChEMBL	2	1	COc1c(C)c[nH+]c(C[S@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c1C	COc1c(C)cnc(C[S@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c1C,COc1c(C)c[nH+]c(C[S@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1C	mol19790	COc1c(C)cnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1C