pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.61	Baltruschat ChEMBL	0	-1	COc1cnc(C[S@+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[nH]2)c(C)c1OC	COc1cnc(C[S@+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[n-]2)c(C)c1OC	mol19793	COc1cnc(C[S+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[nH]2)c(C)c1OC
3.72	Baltruschat ChEMBL	2	1	COc1c[nH+]c(C[S@+]([O-])c2[nH]c3ccc(OCC(F)(F)F)cc3[nH+]2)c(C)c1OC	COc1cnc(C[S@+]([O-])c2[nH]c3ccc(OCC(F)(F)F)cc3[nH+]2)c(C)c1OC,COc1c[nH+]c(C[S@+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[nH]2)c(C)c1OC	mol19793	COc1cnc(C[S+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[nH]2)c(C)c1OC