CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles	Reference
42397-64-8	1,6-Dinitropyrene	O=N(=O)c1ccc2ccc3c(N(=O)=O)ccc4ccc1c2c34	in vitro CA positive	in vitro CA positive	O=N(=O)c1ccc2ccc3c(N(=O)=O)ccc4ccc1c2c34; O=N(=O)c1ccc2ccc3c(N(=O)=O)ccc4C5C(c1c2c34)O5; Nc1ccc2ccc3c(N(=O)=O)ccc4ccc1c2c34; OC1C(O)c2ccc(N(=O)=O)c3ccc4ccc(N(=O)=O)c1c4c23; Nc1c2ccc3ccc(N(=O)=O)c4ccc(cc1O)c2c34; ONc1ccc2ccc3c(N(=O)=O)ccc4ccc1c2c34; O=Nc1ccc2ccc3c(N(=O)=O)ccc4ccc1c2c34	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
42397-65-9	1,8-Dinitropyrene	O=N(=O)c1ccc2ccc3ccc(N(=O)=O)c4ccc1c2c34	in vitro CA positive	in vitro CA positive	O=N(=O)c1ccc2ccc3ccc(N(=O)=O)c4ccc1c2c34; O=N(=O)c1ccc2ccc3ccc(N(=O)=O)c4C5C(c1c2c34)O5; O=N(=O)c1ccc2C3C(c4ccc(N(=O)=O)c5ccc1c2c45)O3; Nc1ccc2ccc3ccc(N(=O)=O)c4ccc1c2c34; OC1C(O)c2c(N(=O)=O)ccc3ccc4ccc(N(=O)=O)c1c4c23; OC1C(O)c2ccc(N(=O)=O)c3ccc4c(N(=O)=O)ccc1c4c23; Nc1c2ccc3c(N(=O)=O)ccc4ccc(cc1O)c2c34; ONc1ccc2ccc3ccc(N(=O)=O)c4ccc1c2c34	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
7532-20-9	1,3-Dinitropyrene	O=N(=O)c1cc(N(=O)=O)c2ccc3cccc4ccc1c2c34	in vitro CA positive	in vitro CA positive	O=N(=O)c1cc(N(=O)=O)c2ccc3cccc4ccc1c2c34; O=N(=O)c1cc(N(=O)=O)c2ccc3cccc4C5C(c1c2c34)O5; Nc1cc(N(=O)=O)c2ccc3cccc4ccc1c2c34; Oc1ccc2ccc3c(N(=O)=O)cc(N(=O)=O)c4ccc1c2c34; OC1C(O)c2cccc3ccc4c(N(=O)=O)cc(N(=O)=O)c1c4c23; Nc1c2ccc3cccc4ccc(c2c34)c(N(=O)=O)c1O; ONc1cc(N(=O)=O)c2ccc3cccc4ccc1c2c34	Danish EPA Inventory, Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test In Vitro, Revised Edition. Life-Science Information Center; Tokyo, Japan.
41959-35-7	6-Nitro-1,2,3,4-tetrahydroquinoxaline	O=N(=O)c1ccc2c(c1)NCCN2	in vitro CA positive	in vitro CA positive	O=N(=O)c1ccc2c(c1)NCCN2	OPINION OF THE SCIENTIFIC COMMITTEE ON COSMETIC PRODUCTS AND NON-FOOD PRODUCTS INTENDED FOR CONSUMERS CONCERNING TETRAHYDRO-6-NITROQUINOXALINE Colipa n° B104 adopted by the SCCNFP during the 19th Plenary meeting of 27 February 2002