CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles	Reference
366-70-1	Procarbazine hydrochloride	CC(C)NC(=O)c1ccc(CNNC)cc1_Cl	in vitro CA negative	in vitro CA positive	CN{+}#N	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
684-93-5	1-methyl-1-nitrosourea	CN(C(N)=O)N=O	in vitro CA positive	in vitro CA negative	CN{+}#N	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
759-73-9	n-ethyl-n-nitrosourea	CCN(C(N)=O)N=O	in vitro CA positive	in vitro CA negative	CCN{+}#N	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
760-60-1	Urea,_N-(2-methylpropyl)-N-nitroso-	CC(C)CN(C(N)=O)N=O	in vitro CA positive	in vitro CA negative	CC(CN{+}#N)C=O	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
816-57-9	1-Propyl-nitrosourea	CCCN(C(N)=O)N=O	in vitro CA positive	in vitro CA negative	N#N{+}CCC=O	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
869-01-2	1-Butyl-1-nitrosourea	CCCCN(C(N)=O)N=O	in vitro CA positive	in vitro CA negative	CC(=O)CCN{+}#N	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
10589-74-9	Urea,_N-nitroso-N-pentyl-	CCCCCN(C(N)=O)N=O	in vitro CA positive	in vitro CA negative	CC(=O)CCCN{+}#N	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
28895-91-2	N-Methyl-N'-acetyl-nitrosourea	CC(=O)NC(=O)N(C)N=O	in vitro CA positive	in vitro CA negative	CN{+}#N	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
60391-92-6	N-Carboxymethyl-N-nitrosourea	NC(=O)N(CC(O)=O)N=O	in vitro CA positive	in vitro CA negative	N#N{+}CC(O)=O	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
49606-40-8	1,1'-Ethylenebis(1-nirosourea)	NC(=O)N(CCN(C(N)=O)N=O)N=O	in vitro CA positive	in vitro CA negative	N#N{+}CCNN=O	Danish EPA Inventory, Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test In Vitro, Revised Edition. Life-Science Information Center; Tokyo, Japan.
842-07-9	c.i. solvent yellow 14	Oc1ccc2ccccc2c1N=Nc1ccccc1	in vitro CA negative	in vitro CA positive	N#N{+}c1ccccc1	Ivett, J.L., Brown, B.M., Rodgers, C., Anderson, B.E., Resnick, M.A., Zeiger,  E., Chromosomal aberrations and sister chromatid exchange tests in Chinese hamster ovary cells in vitro. IV. Results with 15 chemicals. Environ. Mol. Mutagen., 1989,14(3),165-187.