CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles	Reference
134-32-7	1-Naphthylamine	Nc1cccc2ccccc12	in vitro CA positive	in vitro CA positive	Nc1cccc2ccccc12	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
53-96-3	2-Acetylaminofluorene	CC(=O)Nc1ccc2c(Cc3ccccc-23)c1	in vitro CA positive	in vitro CA positive	Nc1ccc2c(Cc3ccccc-23)c1	Matsuoka, A., M. Hayashi and M. Ishidate Jr. (1979), Mutation Res., 66, 277-290
134-50-9	Aminacrine hydrochloride	Cl_Nc1c2ccccc2nc2ccccc12	in vitro CA positive	in vitro CA positive	Nc1c2ccccc2nc2ccccc12; Nc1c2ccccc2nc2ccc(O)cc12; Nc1c2ccccc2nc2c1cccc2O; Nc1c2ccccc2n(=O)c2ccccc12	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
1239-45-8	Homidium bromide	CCn{+}1(.Br{-})c2cc(N)ccc2c2ccc(N)cc2c1-c1ccccc1	in vitro CA positive	in vitro CA positive	CCn{+}1c2cc(N)ccc2c2ccc(N)cc2c1-c1ccccc1; CCn{+}1c2cc(N)ccc2c2ccc(NO)cc2c1-c1ccccc1; CCn{+}1c2cc(NO)ccc2c2ccc(N)cc2c1-c1ccccc1; CCn{+}1c2cc(N)ccc2c2ccc(N)cc2c1-c1ccc(O)cc1; CCn{+}1c2cc(N)ccc2c2ccc(N)cc2c1-c1cccc(O)c1; CCn{+}1c2cc(N)ccc2c2ccc(N=O)cc2c1-c1ccccc1; CCn{+}1c2cc(N=O)ccc2c2ccc(N)cc2c1-c1ccccc1	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
2508-86-3	4-Aminoquinoline-1-oxide	Nc1ccn(=O)c2ccccc12	in vitro CA positive	in vitro CA positive	Nc1ccn(=O)c2ccccc12; Nc1ccnc2ccccc12; Nc1ccnc2ccc(O)cc12; Nc1ccnc2c1cccc2O; Nc1c2ccccc2ncc1O	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
42397-64-8	1,6-Dinitropyrene	O=N(=O)c1ccc2ccc3c(N(=O)=O)ccc4ccc1c2c34	in vitro CA positive	in vitro CA positive	Nc1ccc2ccc3c(N(=O)=O)ccc4ccc1c2c34; Nc1ccc2ccc3c(N)ccc4ccc1c2c34; Nc1ccc2ccc3c(NO)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	Nc1ccc2ccc3ccc(N(=O)=O)c4ccc1c2c34; Nc1ccc2ccc3ccc(N)c4ccc1c2c34	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
62450-06-0	Trp-P-1	Cc1c2c(c(C)c(N)n1)Nc1ccccc-21	in vitro CA positive	in vitro CA positive	Cc1c2c(c(C)c(N)n1)Nc1ccccc-21; Cc1c2c(c(C)c(N)n1)Nc1ccc(O)cc-21; Cc1c2c(c(CO)c(N)n1)Nc1ccccc-21; Cc1c2c(c(CO)nc1N)-c1ccccc1N2; Cc1c2c(c(C)c(N)n1)Nc1cc(O)ccc-21; Cc1c2c(c(C)c(N)n1)Nc1c-2cccc1O; Cc1c2c(c(C)c(N)n1=O)Nc1ccccc-21; Nc1c(CO)c2c(c(CO)n1)-c1ccccc1N2; Cc1c2c(c(CO)c(N)n1)Nc1cc(O)ccc-21; Cc1c2c(c(CO)nc1N)-c1ccc(O)cc1N2	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
62450-07-1	1-Methyl-9H-pyrido(4,3-b)indol-3-amine	Cc1c2c(cc(N)n1)Nc1ccccc-21	in vitro CA positive	in vitro CA positive	Cc1c2c(cc(N)n1)Nc1ccccc-21; Cc1c2c(cc(N)n1)Nc1ccc(O)cc-21; Nc1cc2c(c(CO)n1)-c1ccccc1N2; Cc1c2c(cc(N)n1)Nc1cc(O)ccc-21; Cc1c2c(cc(N)n1)Nc1c-2cccc1O; Cc1c2c(c(O)c(N)n1)Nc1ccccc-21; Cc1c2c(cc(N)n1=O)Nc1ccccc-21; Nc1cc2c(c(CO)n1)-c1ccc(O)cc1N2	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	Nc1cc(N(=O)=O)c2ccc3cccc4ccc1c2c34; Nc1cc(N)c2ccc3cccc4ccc1c2c34	Danish EPA Inventory, Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test In Vitro, Revised Edition. Life-Science Information Center; Tokyo, Japan.
3173-72-6	1,5-Naphthylene di-isocyanate	O=C=Nc1cccc2c1cccc2N=C=O	in vitro CA positive	in vitro CA positive	Nc1cccc2c1cccc2N	ECHA, Registration dossier. http://apps.echa.europa.eu/registered/data/dossiers/DISS-9eae8ee0-1090-7128-e044-00144f67d031/AGGR-a18c1776-bdbc-442a-9d5a-b7b4f2e04d68_DISS-9eae8ee0-1090-7128-e044-00144f67d031.html#GEN_RESULTS_HD
68808-54-8	3-amino-1,4-dimethyl-5h-pyrido[4,3-b]indole acetate; (trp-p-1 acetate)	Cc1c2c(c(C)c(N{+}.O{-}C(C)=O)n1)Nc1ccccc-21	in vitro CA positive	in vitro CA positive	Cc1c2c(c(C)c(N)n1)Nc1ccccc-21; Cc1c2c(c(C)c(N)n1)Nc1ccc(O)cc-21; Cc1c2c(c(CO)c(N)n1)Nc1ccccc-21; Cc1c2c(c(CO)nc1N)-c1ccccc1N2; Cc1c2c(c(C)c(N)n1)Nc1cc(O)ccc-21; Cc1c2c(c(C)c(N)n1)Nc1c-2cccc1O; Cc1c2c(c(C)c(N)n1=O)Nc1ccccc-21; Nc1c(CO)c2c(c(CO)n1)-c1ccccc1N2; Cc1c2c(c(CO)c(N)n1)Nc1cc(O)ccc-21; Cc1c2c(c(CO)nc1N)-c1ccc(O)cc1N2	Motomichi SASAKI,  Keiko SUGIMURA, Mitsuaki A. YoSHIDA, and Takashi KAWACHI. Chromosome Aberrations and Sister Chromatid Exchanges Induced by Tryptophan Pyrolysates,  Trp.P.1 and Trp.P.2, in Cultured Human and Chinese Hamster Cells. Proc. Japan Acad., 56, Ser. B (1980) [Vol. 56(B)
26148-68-5	2-amino-9h-pyrido[2,3-b]indole; a-alpha-c; 2-amino-9h-pyrido(2,3-b)indole	Nc1ccc2c(Nc3ccccc-23)n1	in vitro CA positive	in vitro CA positive	Nc1ccc2c(Nc3ccccc-23)n1; Nc1ccc2c(Nc3ccc(O)cc-23)n1; Nc1ccc2c(Nc3cc(O)ccc-23)n1; Nc1ccc2c(Nc3c-2cccc3O)n1; Nc1c(O)cc2c(Nc3ccccc-23)n1; Nc1ccc2c(Nc3ccccc-23)n1=O; Nc1c(O)cc2c(Nc3cc(O)ccc-23)n1	IARC Monographs on the evaluation of the carcinogenic risk of chemicals to human, v. 40, 1986, pp. 245-252
56-57-5	4-Nitroquinoline-N-oxide	O=n1ccc(N(=O)=O)c2ccccc12	in vitro CA positive	in vitro CA positive	Nc1ccnc2ccccc12	Ishidate Jr., M., and S. Odashima (1977) Mutation Res.,48, 337-354