CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
6381-77-7	Sodium erythorbate	OCC{P-}(O)C{P+}1C(O{-}.[Na]{+})=C(O)C(=O)O1	in vitro CA negative	in vitro CA positive	OCC(O)C1C(O)=C(O)C(=O)O1
24382-04-5	malonaldehyde, sodium salt	O=CC{-}(.[Na]{+})C=O	in vitro CA negative	in vitro CA positive	O=CCC=O
118-71-8	Maltol	CC1=C(O)C(=O)C=CO1	in vitro CA positive	in vitro CA positive	CC1=C(O)C(=O)C=CO1
499-44-5	Hinokitiol	CC(C)C1=CC(=O)C(O)=CC=C1	in vitro CA positive	in vitro CA positive	CC(C)C1=CC(=O)C(=O)CC=C1
501-30-4	5-hydroxy-2-hydroxymethyl-4-pyrone	OCC1=CC(=O)C(O)=CO1	in vitro CA positive	in vitro CA positive	OCC1=CC(=O)C(O)=CO1
26345-59-5	D-glucosone	OCC(O)C(O)C(O)C(=O)C=O	in vitro CA positive	in vitro CA positive	OCC(O)C(O)C(O)C(=O)C=O
76149-21-8	Diketobutyryl-1-phenyl-2-nitrosohydrazide_hydrate	CC(=O)C(=O)C(=O)N(c1ccccc1)N(C)N=O	in vitro CA positive	in vitro CA positive	CC(=O)C(=O)C(=O)N(c1ccccc1)N(C)N=O