pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.16	Baltruschat ChEMBL	1	0	COc1ccnc(C[S@@+]([O-])c2[nH]c3cscc3[nH+]2)c1,COc1cc[nH+]c(C[S@@+]([O-])c2nc3cscc3[nH]2)c1	COc1ccnc(C[S@@+]([O-])c2nc3cscc3[nH]2)c1	mol20635	COc1ccnc(C[S+]([O-])c2nc3cscc3[nH]2)c1