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 negative	OCC(O)C1C(O)C(=O)C(=O)O1; OCC(O)C1C(=O)C(O)C(=O)O1; OCC(O)C1C(O)C(O)C(=O)O1
51630-58-1	Fenvalerate	CC(C)C(c1ccc(Cl)cc1)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1	in vitro CA positive	in vitro CA negative	CC1COC(=O)C1c1ccc(Cl)cc1
57-57-8	Beta-Propiolactone	O=C1CCO1	in vitro CA positive	in vitro CA positive	O=C1CCO1
33419-42-0	Etoposide	CC1OCC2C(C(O)C(O)C(OC3C4COC(=O)C4C(c4cc(OC)c(O)c(OC)c4)c4cc5c(cc34)OCO5)O2)O1	in vitro CA positive	in vitro CA negative	CC1OCC2C(C(O)C(O)C(OC3C4COC(=O)C4C(c4cc(OC)c(O)c(OC)c4)c4cc5c(cc34)OCO5)O2)O1
518-28-5	podophyllotoxin	COc1cc(C2C3C(COC3=O)C(O)c3cc4c(cc23)OCO4)cc(OC)c1OC	in vitro CA positive	in vitro CA negative	COc1cc(C2C3C(COC3=O)C(O)c3cc4c(cc23)OCO4)cc(OC)c1OC; COc1cc(C2C3C(COC3=O)C(O)c3cc(O)c(O)cc23)cc(OC)c1OC