pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.5	OCHEM	-1	-2	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc(O)c([O-])c3)CS[C@H]12)c1csc(N)n1,CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc([O-])c(O)c3)CS[C@H]12)c1csc(N)n1	mol19059	CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CNC(=O)c3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1