pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.91	Baltruschat ChEMBL	0	-1	COc1ccnc(C[S@@+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)c1	COc1ccnc(C[S@@+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[n-]2)c1	mol19788	COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)c1
4.25	Baltruschat ChEMBL	2	1	COc1cc[nH+]c(C[S@@+]([O-])c2[nH]c3ccc(OC(F)(F)C(F)F)cc3[nH+]2)c1	COc1ccnc(C[S@@+]([O-])c2[nH]c3ccc(OC(F)(F)C(F)F)cc3[nH+]2)c1,COc1cc[nH+]c(C[S@@+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)c1	mol19788	COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)c1