CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
924-16-3	n-nitrosodibutylamine	CCCCN(CCCC)N=O	in vitro CA negative	in vitro CA positive	CCCCN(C(O)CCC)N=O
86-30-6	N-Nitrosodiphenylamine	O=NN(c1ccccc1)c1ccccc1	in vitro CA positive	in vitro CA negative	O=NN(c1ccccc1)c1ccccc1; Oc1ccc(N(c2ccccc2)N=O)cc1
3817-11-6	Butylhydroxybutylnitrosamine	CCCCN(CCCCO)N=O	in vitro CA positive	in vitro CA positive	CCCCN(C(O)CCCO)N=O
62-75-9	n,n-dimethylnitrosamine	CN(C)N=O	in vitro CA positive	in vitro CA positive	CN(CO)N=O
154-93-8	carmustine	O=C(NCCCl)N(CCCl)N=O	in vitro CA positive	in vitro CA positive	O=C(NCCCl)N(CCCl)N=O
614-95-9	N-Ethyl-N-nitrosourethane	CCN(C(=O)OCC)N=O	in vitro CA positive	in vitro CA positive	CCN(C(=O)OCC)N=O
684-93-5	1-methyl-1-nitrosourea	CN(C(N)=O)N=O	in vitro CA positive	in vitro CA positive	CN(C(N)=O)N=O
759-73-9	n-ethyl-n-nitrosourea	CCN(C(N)=O)N=O	in vitro CA positive	in vitro CA positive	CCN(C(N)=O)N=O
760-60-1	Urea,_N-(2-methylpropyl)-N-nitroso-	CC(C)CN(C(N)=O)N=O	in vitro CA positive	in vitro CA positive	CC(C)CN(C(N)=O)N=O
816-57-9	1-Propyl-nitrosourea	CCCN(C(N)=O)N=O	in vitro CA positive	in vitro CA positive	CCCN(C(N)=O)N=O
869-01-2	1-Butyl-1-nitrosourea	CCCCN(C(N)=O)N=O	in vitro CA positive	in vitro CA positive	CCCCN(C(N)=O)N=O
5461-85-8	Isobutylnitrosonitroguanidine	CC(C)CN(C(=N)NN(=O)=O)N=O	in vitro CA positive	in vitro CA positive	CC(C)CN(C(=N)NN(=O)=O)N=O
6558-78-7	N-Butyl-N-nitrosourethane	CCCCN(C(=O)OCC)N=O	in vitro CA positive	in vitro CA positive	CCCCN(C(=O)OCC)N=O
7090-25-7	 Nitrosocarbaryl	CN(C(=O)Oc1cccc2ccccc12)N=O	in vitro CA positive	in vitro CA positive	CN(C(=O)Oc1cccc2ccccc12)N=O
10589-74-9	Urea,_N-nitroso-N-pentyl-	CCCCCN(C(N)=O)N=O	in vitro CA positive	in vitro CA positive	CCCCCN(C(N)=O)N=O
13010-07-6	n'-nitro-n-nitroso-n-propylguanidine	CCCN(C(=N)NN(=O)=O)N=O	in vitro CA positive	in vitro CA positive	CCCN(C(=N)NN(=O)=O)N=O
13010-08-7	3-butyl-1-nitro-3-nitrosoguanidine	CCCCN(C(=N)NN(=O)=O)N=O	in vitro CA positive	in vitro CA positive	CCCCN(C(=N)NN(=O)=O)N=O
13010-10-1	n'-nitro-n-pentyl-n-nitrosoguanidine	CCCCCN(C(=N)NN(=O)=O)N=O	in vitro CA positive	in vitro CA positive	CCCCCN(C(=N)NN(=O)=O)N=O
19935-86-5	N-Propyl-N-nitrosorethane	CCCN(C(=O)OCC)N=O	in vitro CA positive	in vitro CA positive	CCCN(C(=O)OCC)N=O
28895-91-2	N-Methyl-N'-acetyl-nitrosourea	CC(=O)NC(=O)N(C)N=O	in vitro CA positive	in vitro CA positive	CC(=O)NC(=O)N(C)N=O
56654-52-5	1,3-Dibutyl-3-nitroso_urea	CCCCNC(=O)N(CCCC)N=O	in vitro CA positive	in vitro CA positive	CCCCNC(=O)N(CCCC)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	CCCC(N(C(O)CCC)N=O)OC(C)=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
58139-33-6	3,4-Dimethylphenyl-N-nitroso-N-methylcarbamate	Cc1ccc(OC(=O)N(C)N=O)cc1C	in vitro CA positive	in vitro CA positive	Cc1ccc(OC(=O)N(C)N=O)cc1C
58139-35-8	3-Methylphenyl_N-nitroso_N-methylcarbamate	Cc1cccc(OC(=O)N(C)N=O)c1	in vitro CA positive	in vitro CA positive	Cc1cccc(OC(=O)N(C)N=O)c1
60391-92-6	N-Carboxymethyl-N-nitrosourea	NC(=O)N(CC(O)=O)N=O	in vitro CA positive	in vitro CA positive	NC(=O)N(CC(O)=O)N=O
64005-62-5	N-Amyl-N-nitrosourethane	CCCCCN(C(=O)OCC)N=O	in vitro CA positive	in vitro CA positive	CCCCCN(C(=O)OCC)N=O
1116-54-7	N-nitrosodiethanolamine	OCCN(CCO)N=O	in vitro CA positive	in vitro CA positive	OCCN(CCO)N=O
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 positive	NC(=O)N(CCN(C(N)=O)N=O)N=O
56525-09-8	Nitrosoatrazine	CCN(c1nc(NC(C)C)nc(Cl)n1)N=O	in vitro CA positive	in vitro CA positive	CC(C)Nc1nc(Cl)nc(N(C(C)O)N=O)n1
59665-11-1	Acetamide, N-(methylnitrosoaminomethyl)-	CC(=O)NCN(C)N=O	in vitro CA positive	in vitro CA positive	CC(=O)NCN(CO)N=O
63885-23-4	Guanidine,N'-ethyl-N-nitro-N-nitroso-	CCNC(=N)N(N=O)N(=O)=O	in vitro CA positive	in vitro CA positive	CCNC(=N)N(N=O)N(=O)=O
76149-21-8	Diketobutyryl-1-phenyl-2-nitrosohydrazide_hydrate	CC(=O)C(=O)C(=O)N(c1ccccc1)N(C)N=O	in vitro CA positive	in vitro CA negative	CC(=O)C(=O)C(=O)N(c1ccccc1)N(C)N=O; CC(=O)C(O)C(=O)N(c1ccccc1)N(C)N=O; CC(O)C(=O)C(=O)N(c1ccccc1)N(C)N=O; CC(O)C(O)C(=O)N(c1ccccc1)N(C)N=O
76186-63-5	1-Acetyl-1-methyl-2-nitroso-2-phenylhydrazine	CC(=O)N(C)N(c1ccccc1)N=O	in vitro CA positive	in vitro CA negative	CC(=O)N(C)N(c1ccccc1)N=O
33124-25-3	Ethyl sec-butyl(nitroso)carbamate	CCC(C)N(C(=O)OCC)N=O	in vitro CA positive	in vitro CA positive	CCC(C)N(C(=O)OCC)N=O
615-53-2	N-Methyl-N-nitrosourethane	CCOC(=O)N(C)N=O	in vitro CA positive	in vitro CA positive	CCOC(=O)N(C)N=O
64201-67-8	N-Butanyl-N-nitrosourethan	CCCC(=O)N(C(=O)OCC)N=O	in vitro CA positive	in vitro CA positive	CCCC(=O)N(C(=O)OCC)N=O
24423-85-6	N-isobutyl-n-nitrosourethane	CCOC(=O)N(CC(C)C)N=O	in vitro CA positive	in vitro CA positive	CCOC(=O)N(CC(C)C)N=O
38777-13-8	N-Nitrosopropoxur	CC(C)Oc1ccccc1OC(=O)N(C)N=O	in vitro CA positive	in vitro CA positive	CC(C)Oc1ccccc1OC(=O)N(C)N=O
62593-23-1	N-nitrosocarbofuran	CC1(C)Cc2cccc(OC(=O)N(C)N=O)c2O1	in vitro CA positive	in vitro CA positive	CC1(C)Cc2cccc(OC(=O)N(C)N=O)c2O1
100836-60-0	3-Hydroxynitrosocarbofuran	CC1(C)C(O)c2cccc(OC(=O)N(C)N=O)c2O1	in vitro CA positive	in vitro CA positive	CC1(C)C(O)c2cccc(OC(=O)N(C)N=O)c2O1
78164-60-0	3-Ketonitrosocarbofuran	CC1(C)C(=O)c2cccc(OC(=O)N(C)N=O)c2O1	in vitro CA positive	in vitro CA positive	CC1(C)C(=O)c2cccc(OC(=O)N(C)N=O)c2O1
70-25-7	N-Methyl-N'-Nitro-N-Nitrosoguanidine	CN(C(=N)NN(=O)=O)N=O	in vitro CA positive	in vitro CA positive	CN(C(=N)NN(=O)=O)N=O
13909-09-6	Semustine	CC1CCC(NC(=O)N(CCCl)N=O)CC1	in vitro CA positive	in vitro CA positive	CC1CCC(NC(=O)N(CCCl)N=O)CC1
33868-17-6	methylnitrosocyanamide	CN(C#N)N=O	in vitro CA positive	in vitro CA positive	CN(C#N)N=O