pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.51	Baltruschat ChEMBL	0	-1	COc1ccnc(C[S@+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[nH]2)c1C	COc1ccnc(C[S@+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[n-]2)c1C	mol19797	COc1ccnc(C[S+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[nH]2)c1C
4.97	Baltruschat ChEMBL	2	1	COc1cc[nH+]c(C[S@+]([O-])c2[nH]c3ccc(OCC(F)(F)F)cc3[nH+]2)c1C	COc1cc[nH+]c(C[S@+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[nH]2)c1C,COc1ccnc(C[S@+]([O-])c2[nH]c3ccc(OCC(F)(F)F)cc3[nH+]2)c1C	mol19797	COc1ccnc(C[S+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[nH]2)c1C