pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.52	Baltruschat ChEMBL	1	0	COc1cc[nH+]c(C[S@+]([O-])c2nc3cscc3[nH]2)c1Br,COc1ccnc(C[S@+]([O-])c2[nH]c3cscc3[nH+]2)c1Br	COc1ccnc(C[S@+]([O-])c2nc3cscc3[nH]2)c1Br	mol20632	COc1ccnc(C[S+]([O-])c2nc3cscc3[nH]2)c1Br