CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
119-47-1	p-Cresol, 2,2'-methylenebis(6-tert- butyl-	Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1	in vitro CA negative	in vitro CA negative	Cc1cc(CC2=CC(=C)C=C(C(C)(C)C)C2=O)c(O)c(C(C)(C)C)c1
128-37-0	Butylated Hydroxytoluene	Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	in vitro CA negative	in vitro CA negative	CC(C)(C)C1=CC(=C)C=C(C(C)(C)C)C1=O
1879-09-0	phenol,_2-(1,1-dimethylethyl)-4,6-dimethyl-	Cc1cc(C)cc(C(C)(C)C)c1O	in vitro CA negative	in vitro CA negative	CC1=CC(=C)C=C(C(C)(C)C)C1=O
97-53-0	1-Allyl-3-Methoxy-4-Hydroxybenzene	COc1cc(CC=C)ccc1O	in vitro CA positive	in vitro CA negative	COC1=CC(=CC=C)C=CC1=O
117-39-5	Quercetin	Oc1ccc(C2=C(O)C(=O)c3c(cc(O)cc3O)O2)cc1O	in vitro CA positive	in vitro CA positive	OC1=CC(=C2C(=O)C(=O)c3c(cc(O)cc3O)O2)C=CC1=O
106-44-5	p-cresol	Cc1ccc(O)cc1	in vitro CA positive	in vitro CA negative	C=C1C=CC(=O)C=C1
11121-48-5	C. I. acid red 94; Rose Bengal	O=C1C(I)=CC2=C(c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O{-}.K{+})c3cc(I)c(O{-}.K{+})c(I)c3OC2=C1I	in vitro CA positive	in vitro CA positive	Oc1c(I)cc2c(c1I)OC1=C(I)C(=O)C(I)=CC1=C2c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(O)=O
16423-68-0	Erythrosine sodium	O=C1C(I)=CC2=C(c3ccccc3C(=O)O{-}.[Na]{+})c3cc(I)c(O{-}.[Na]{+})c(I)c3OC2=C1I	in vitro CA positive	in vitro CA positive	Oc1c(I)cc2c(c1I)OC1=C(I)C(=O)C(I)=CC1=C2c1ccccc1C(O)=O