CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles	Reference 
16071-86-6	c.i. direct brown 95	O=C1C=CC(=NNc2cc3ccc2O{-}.[Cu]{2+}.O{-}S3(=O)=O)C(=O)C1=NNc1ccc(-c2ccc(N=Nc3ccc(O{-}.[Na]{+})c(C(=O)O{-}.[Na]{+})c3)cc2)cc1	in vitro CA negative	in vitro CA positive	Nc1ccc(-c2ccc(N)cc2)cc1	Galloway, S.M., Armstrong, M.J., Reuben, C., Colman, S., Brown, B., Cannon, C., Bloom, A.D., Nakamura, F., Ahmed, M., Duk, S., et al., Chromosome aberrations and sister chromatid exchanges in Chinese hamster ovary cells: evaluations of 108 chemicals. Environ. Mol. Mutagen., 1987, 10(Suppl. 10), 1-175.
1937-37-7	direct black 38	Nc1ccc(N=Nc2ccc(-c3ccc(N=Nc4c(S(=O)(=O)O{-}.[Na]{+})cc5cc(S(=O)(=O)O{-}.[Na]{+})c(N=Nc6ccccc6)c(O)c5c4N)cc3)cc2)c(N)c1	in vitro CA negative	in vitro CA positive	Nc1ccc(-c2ccc(N)cc2)cc1	http://ntp.niehs.nih.gov/testing/status/agents/ts-10886-n.html#Genetic-Toxicology