pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.93	Baltruschat ChEMBL	1	0	COc1ccnc(C[S@+]([O-])c2[nH]c3cc4c(cc3[nH+]2)OC(F)(F)O4)c1C,COc1cc[nH+]c(C[S@+]([O-])c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1C	COc1ccnc(C[S@+]([O-])c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1C	mol19798	COc1ccnc(C[S+]([O-])c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1C
4.73	Baltruschat ChEMBL	2	1	COc1cc[nH+]c(C[S@+]([O-])c2[nH]c3cc4c(cc3[nH+]2)OC(F)(F)O4)c1C	COc1ccnc(C[S@+]([O-])c2[nH]c3cc4c(cc3[nH+]2)OC(F)(F)O4)c1C,COc1cc[nH+]c(C[S@+]([O-])c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1C	mol19798	COc1ccnc(C[S+]([O-])c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1C