CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles	Reference
6098-44-8	n-acetoxy-2-acetylaminofluorene	CC(=O)N(c1ccc2c(Cc3ccccc-23)c1)OC(C)=O	in vitro CA positive	in vitro CA positive	CC(=O)N(c1ccc2c(Cc3ccccc-23)c1)OC(C)=O; CC(=O)N(c1ccc2c(c1)C(O)c1ccccc-21)OC(C)=O; CC(=O)N(c1ccc2c(Cc3cc(O)ccc-23)c1)OC(C)=O; CC(=O)N(c1ccc2c(Cc3ccc(O)cc-23)c1)OC(C)=O; CC(=O)N(c1cc2Cc3ccccc3-c2cc1O)OC(C)=O; CC(=O)N(c1ccc2c(Cc3cccc(O)c-23)c1)OC(C)=O; CC(=O)N(c1ccc2c(Cc3c-2cccc3O)c1)OC(C)=O; CC(=O)N(c1cc2Cc3ccccc3-c2c(O)c1)OC(C)=O; CC(=O)N(c1ccc2c(Cc3ccccc-23)c1O)OC(C)=O	Tates AD & Kriek E: Mutation Res., 88, 397-410 (1981)