CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
3817-11-6	Butylhydroxybutylnitrosamine	CCCCN(CCCCO)N=O	in vitro CA positive	in vitro CA positive	CCCCN(CCCCO)N=O; CCCCN(C(O)CCCO)N=O; CCCC(O)N(CCCCO)N=O; OCCCCN(CCCCO)N=O; CC(O)CCN(CCCCO)N=O; CCCCN(CCCC=O)N=O; OCCCCN(CCCC=O)N=O; CCCCN(CCCC(O)=O)N=O
62-75-9	n,n-dimethylnitrosamine	CN(C)N=O	in vitro CA positive	in vitro CA positive	CN(C)N=O; CN(CO)N=O
56986-35-7	1-Butanol,_1-(butylnitrosoamino)-,_acetate_(ester)	CCCCN(C(CCC)OC(C)=O)N=O	in vitro CA positive	in vitro CA positive	CCCCN(C(O)CCC)N=O; CCCCN(C(O)CC(C)O)N=O; CCCC(O)N(CCC(C)O)N=O
56986-37-9	N-sec-Butyl-N-(acetoxymethyl)nitrosamine	CCC(C)N(COC(C)=O)N=O	in vitro CA positive	in vitro CA positive	CCC(C)N(CO)N=O; CC(O)C(C)N(CO)N=O
1116-54-7	N-nitrosodiethanolamine	OCCN(CCO)N=O	in vitro CA positive	in vitro CA positive	OCCN(CCO)N=O; OCCN(C(O)CO)N=O
56525-09-8	Nitrosoatrazine	CCN(c1nc(NC(C)C)nc(Cl)n1)N=O	in vitro CA positive	in vitro CA positive	CCN(c1nc(NC(C)C)nc(Cl)n1)N=O; CC(C)Nc1nc(Cl)nc(N(C(C)O)N=O)n1; CCN(c1nc(N)nc(Cl)n1)N=O; CC(O)N(c1nc(N)nc(Cl)n1)N=O
924-16-3	n-nitrosodibutylamine	CCCCN(CCCC)N=O	in vitro CA negative	in vitro CA positive	CCCCN(CCCC)N=O; CCCCN(C(O)CCC)N=O; CCCCN(CCCCO)N=O; CCCCN(CCC(C)O)N=O; CCCCN(CCCC=O)N=O; CCCCN(CCCC(O)=O)N=O; CCCCN(C(O)CC(C)O)N=O; CCCC(O)N(CCC(C)O)N=O; CC(O)CCN(CCCCO)N=O; CC(O)CCN(CCC(C)O)N=O; CCCCN(CCC(C)=O)N=O