pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.26	Baltruschat ChEMBL	2	1	Cc1ccc(C[S@@+]([O-])c2[nH]c3cscc3[nH+]2)[nH+]c1	Cc1ccc(C[S@@+]([O-])c2[nH]c3cscc3[nH+]2)nc1,Cc1ccc(C[S@@+]([O-])c2nc3cscc3[nH]2)[nH+]c1	mol20628	Cc1ccc(C[S+]([O-])c2nc3cscc3[nH]2)nc1