pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.92	Baltruschat ChEMBL	0	-1	COc1ccnc(C[S@@+]([O-])c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1	COc1ccnc(C[S@@+]([O-])c2nc3cc4c(cc3[n-]2)OC(F)(F)O4)c1	mol19785	COc1ccnc(C[S+]([O-])c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1
4.29	Baltruschat ChEMBL	2	1	COc1cc[nH+]c(C[S@@+]([O-])c2[nH]c3cc4c(cc3[nH+]2)OC(F)(F)O4)c1	COc1ccnc(C[S@@+]([O-])c2[nH]c3cc4c(cc3[nH+]2)OC(F)(F)O4)c1,COc1cc[nH+]c(C[S@@+]([O-])c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1	mol19785	COc1ccnc(C[S+]([O-])c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1