pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.76	Baltruschat ChEMBL	1	0	COc1cc[nH+]c(C[S@+]([O-])c2nc3cc(F)c(OC(F)F)cc3[nH]2)c1OC,COc1ccnc(C[S@+]([O-])c2[nH]c3cc(OC(F)F)c(F)cc3[nH+]2)c1OC	COc1ccnc(C[S@+]([O-])c2nc3cc(F)c(OC(F)F)cc3[nH]2)c1OC	mol19794	COc1ccnc(C[S+]([O-])c2nc3cc(F)c(OC(F)F)cc3[nH]2)c1OC
3.76	Baltruschat ChEMBL	2	1	COc1cc[nH+]c(C[S@+]([O-])c2[nH]c3cc(OC(F)F)c(F)cc3[nH+]2)c1OC	COc1cc[nH+]c(C[S@+]([O-])c2nc3cc(F)c(OC(F)F)cc3[nH]2)c1OC,COc1ccnc(C[S@+]([O-])c2[nH]c3cc(OC(F)F)c(F)cc3[nH+]2)c1OC	mol19794	COc1ccnc(C[S+]([O-])c2nc3cc(F)c(OC(F)F)cc3[nH]2)c1OC