CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles	Reference
59-87-0	Nitrofurazone	NC(=O)NN=CC1=CC=C(N(=O)=O)O1	in vitro CA positive	in vitro CA positive	NC(=O)NN=CC1=CC=C(N(=O)=O)O1; NN=CC1=CC=C(N(=O)=O)O1; OC(=O)NN=CC1=CC=C(N(=O)=O)O1	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
67-20-9	1-[(5-Nitrofurfurylidene)Amino]Hydantoin	O=C1CN(N=CC2=CC=C(N(=O)=O)O2)C(=O)N1	in vitro CA positive	in vitro CA positive	O=C1CN(N=CC2=CC=C(N(=O)=O)O2)C(=O)N1; OC1=CN(N=CC2=CC=C(N(=O)=O)O2)C(=O)N1	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
75965-74-1	7-methoxy-2-nitronaphtho[2,1-b]furan	COc1ccc2c(c1)ccc1c2C=C(N(=O)=O)O1	in vitro CA positive	in vitro CA positive	COc1ccc2c(c1)ccc1c2C=C(N(=O)=O)O1; Oc1ccc2c(c1)ccc1c2C=C(N(=O)=O)O1; COc1ccc2c(c1)c(O)cc1c2C=C(N(=O)=O)O1; Oc1ccc2c(c1)c(O)cc1c2C=C(N(=O)=O)O1	W. Venegas, C. Lasne, R. Lowy, J.-P. Buisson, I. Chouroulinkov. Naphthofurans induced chromosomal aberrations detected in metaphase, anaphase and telophase V79 Chinese hamster cells. Mutat. Res. Volume 157, Issue 1, July 1985, Pages 53–62
3688-53-7	2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide; Furylfuramide	NC(=O)C(=CC1=CC=C(N(=O)=O)O1)C1=CC=CO1	in vitro CA positive	in vitro CA positive	NC(=O)C(=CC1=CC=C(N(=O)=O)O1)C1=CC=CO1; NC(=O)C(=CC1=CC=C(N(=O)=O)O1)C1=CC=C(O)O1; NC(=O)C(=CC1=CC=C(N(=O)=O)O1)C1=CC2C(O1)O2; OC(=O)C(=CC1=CC=C(N(=O)=O)O1)C1=CC=CO1; NC(=O)C(=CC1=CC=C(N(=O)=O)O1)C1=CCC(=O)O1; OC1=CC=C(C(=CC2=CC=C(N(=O)=O)O2)C(O)=O)O1; NC(=O)C(=CC1=CC=C(N(=O)=O)O1)C(=O)C=CC=O; OC(=O)C(=CC1=CC=C(N(=O)=O)O1)C1=CCC(=O)O1; OC(=O)C(=CC1=CC=C(N(=O)=O)O1)C(=O)C=CC=O; NC(=O)C(=CC1=CC=C(N(=O)=O)O1)C(O)=CCC(O)=O	U.S.Environmental Protection Agency Gene-Tox Program. Mutation Research, 168, (1996) pp. 69-240