pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.0	Baltruschat ChEMBL	0	-1	COc1cc(C[S@+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)ncc1C	COc1cc(C[S@+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[n-]2)ncc1C	mol19795	COc1cc(C[S+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)ncc1C
4.95	Baltruschat ChEMBL	1	0	COc1cc(C[S@+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)[nH+]cc1C,COc1cc(C[S@+]([O-])c2[nH]c3ccc(OC(F)(F)C(F)F)cc3[nH+]2)ncc1C	COc1cc(C[S@+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)ncc1C	mol19795	COc1cc(C[S+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)ncc1C