CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
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; OC(CCl)N(C(=O)NCCCl)N=O; OC(=O)N(CCCl)N=O; O=NNCCCl
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; CCOC(=O)N(C(C)O)N=O; CCN(C(O)=O)N=O; CC(O)N(C(O)=O)N=O; CCNN=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; CNN=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; CC(O)N(C(N)=O)N=O; CCN(C(O)=O)N=O; CCNN=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; CC(C)C(O)N(C(N)=O)N=O; CC(C)(O)CN(C(N)=O)N=O; CC(C)CN(C(O)=O)N=O; CC(C)CNN=O; CC(C)(O)CNN=O; CC(CNN=O)CO
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; CCC(O)N(C(N)=O)N=O; CC(O)CN(C(N)=O)N=O; CCCN(C(O)=O)N=O; CC(O)C(O)N(C(N)=O)N=O; CC(O)CN(C(O)=O)N=O; CCCNN=O; CC(O)CNN=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; CCCC(O)N(C(N)=O)N=O; CC(O)CCN(C(N)=O)N=O; CCCCN(C(O)=O)N=O; CC(O)CC(O)N(C(N)=O)N=O; CC(=O)CCN(C(N)=O)N=O; CC(O)CCN(C(O)=O)N=O; CCCCNN=O; OCCCCNN=O; CC(O)CCNN=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; CC(C)CN(C(=O)NN(=O)=O)N=O; CC(C)CN(C(N)=NN(=O)=O)N=O; CC(C)C(O)N(C(=N)NN(=O)=O)N=O; CC(C)(O)CN(C(=N)NN(=O)=O)N=O; CC(CN(C(=N)NN(=O)=O)N=O)CO; CC(C)C(O)N(C(=O)NN(=O)=O)N=O; CC(C)(O)CN(C(=O)NN(=O)=O)N=O; CC(CN(C(=O)NN(=O)=O)N=O)CO; CC(C)CN(C(O)=O)N=O; CC(C)C(O)N(C(N)=NN(=O)=O)N=O; CC(C)(O)CN(C(N)=NN(=O)=O)N=O; CC(CN(C(N)=NN(=O)=O)N=O)CO; CC(C)CN(C(NO)=NN(=O)=O)N=O; CC(C)(O)CN(C(O)=O)N=O; CC(CN(C(=N)NN(=O)=O)N=O)C=O; CC(CN(C(=N)NN(=O)=O)N=O)C(O)=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; CCCC(O)N(C(=O)OCC)N=O; CCOC(=O)N(CCC(C)O)N=O; CCCCN(C(O)=O)N=O; CCOC(=O)N(C(O)CC(C)O)N=O; CCOC(=O)N(CCC(C)=O)N=O; CC(O)CCN(C(O)=O)N=O; CCOC(=O)N(C(O)CC(C)=O)N=O; CC(=O)CCN(C(O)=O)N=O; CC(O)CC(O)N(C(O)=O)N=O; CC(O)CCNN=O; CCCC(O)N(C(O)=O)N=O; CCCCNN=O; OCCCCNN=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; CNN=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; CCCCC(O)N(C(N)=O)N=O; CC(O)CCCN(C(N)=O)N=O; CCCCCN(C(O)=O)N=O; CC(O)CCC(O)N(C(N)=O)N=O; CC(=O)CCCN(C(N)=O)N=O; CC(O)CCCN(C(O)=O)N=O; CCCCCNN=O; OCCCCCNN=O; CC(O)CCCNN=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; CCCN(C(=O)NN(=O)=O)N=O; CCCN(C(N)=NN(=O)=O)N=O; CCC(O)N(C(=N)NN(=O)=O)N=O; CC(O)CN(C(=N)NN(=O)=O)N=O; CCC(O)N(C(=O)NN(=O)=O)N=O; CC(O)CN(C(=O)NN(=O)=O)N=O; CCCN(C(O)=O)N=O; CCC(O)N(C(N)=NN(=O)=O)N=O; CC(O)CN(C(N)=NN(=O)=O)N=O; CCCN(C(NO)=NN(=O)=O)N=O; CC(O)C(O)N(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; CCCCN(C(=O)NN(=O)=O)N=O; CCCCN(C(N)=NN(=O)=O)N=O; CCCC(O)N(C(=N)NN(=O)=O)N=O; N=C(NN(=O)=O)N(CCCCO)N=O; CC(O)CCN(C(=N)NN(=O)=O)N=O; CCCC(O)N(C(=O)NN(=O)=O)N=O; OCCCCN(C(=O)NN(=O)=O)N=O; CC(O)CCN(C(=O)NN(=O)=O)N=O; CCCCN(C(O)=O)N=O; CCCC(O)N(C(N)=NN(=O)=O)N=O; NC(=NN(=O)=O)N(CCCCO)N=O; CC(O)CCN(C(N)=NN(=O)=O)N=O; CCCCN(C(NO)=NN(=O)=O)N=O; N=C(NN(=O)=O)N(CCCC=O)N=O; N=C(NN(=O)=O)N(CCCC(O)=O)N=O; CC(O)CC(O)N(C(=N)NN(=O)=O)N=O; CC(=O)CCN(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; CCCCCN(C(=O)NN(=O)=O)N=O; CCCCCN(C(N)=NN(=O)=O)N=O; CCCCC(O)N(C(=N)NN(=O)=O)N=O; N=C(NN(=O)=O)N(CCCCCO)N=O; CC(O)CCCN(C(=N)NN(=O)=O)N=O; CCCCC(O)N(C(=O)NN(=O)=O)N=O; OCCCCCN(C(=O)NN(=O)=O)N=O; CC(O)CCCN(C(=O)NN(=O)=O)N=O; CCCCCN(C(O)=O)N=O; CCCCC(O)N(C(N)=NN(=O)=O)N=O; NC(=NN(=O)=O)N(CCCCCO)N=O; CC(O)CCCN(C(N)=NN(=O)=O)N=O; CCCCCN(C(NO)=NN(=O)=O)N=O; N=C(NN(=O)=O)N(CCCCC=O)N=O; N=C(NN(=O)=O)N(CCCCC(O)=O)N=O; CC(O)CCC(O)N(C(=N)NN(=O)=O)N=O; CC(=O)CCCN(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; CCC(O)N(C(=O)OCC)N=O; CCOC(=O)N(CC(C)O)N=O; CCCN(C(O)=O)N=O; CCOC(=O)N(C(O)C(C)O)N=O; CC(O)CN(C(O)=O)N=O; CC(O)C(O)N(C(O)=O)N=O; CC(O)CNN=O; CCC(O)N(C(O)=O)N=O; CCCNN=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; CN(C(N)=O)N=O; CNN=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; CCCCNC(=O)N(C(O)CCC)N=O; CCCCNC(=O)N(CCCCO)N=O; CCCCN(C(=O)NCCCCO)N=O; CCCCNC(=O)N(CCC(C)O)N=O; CCCCN(C(=O)NCCC(C)O)N=O; CCCCN(C(O)=O)N=O; CCCCNC(=O)N(CCCC=O)N=O; CCCCNC(=O)N(CCCC(O)=O)N=O; CCCCN(C(=O)NCCCC=O)N=O; CCCCN(C(=O)NCCCC(O)=O)N=O; CCCCNC(=O)N(C(O)CC(C)O)N=O; CC(O)CCN(C(=O)NCCCCO)N=O; CC(O)CCNC(=O)N(CCC(C)O)N=O; CCCCNC(=O)N(CCC(C)=O)N=O; CC(O)CCN(C(O)=O)N=O; CCCC(O)N(C(=O)NCCC(C)O)N=O; CC(O)CCNC(=O)N(CCCCO)N=O; CCCCN(C(=O)NCCC(C)=O)N=O; CCCCNN=O; OCCCCNN=O; CC(O)CCNN=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	CCCCNN=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)NN=O; CCC(CO)NN=O; CC(CCO)NN=O; CC(O)C(C)NN=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; Cc1ccc(OC(=O)N(C)N=O)cc1CO; Cc1cc(OC(=O)N(C)N=O)ccc1CO; CNN=O
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; CN(C(=O)Oc1cccc(CO)c1)N=O; CNN=O
60391-92-6	N-Carboxymethyl-N-nitrosourea	NC(=O)N(CC(O)=O)N=O	in vitro CA positive	in vitro CA positive	OC(=O)CN(C(O)=O)N=O; OC(=O)CNN=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; CCCCC(O)N(C(=O)OCC)N=O; CCOC(=O)N(CCCC(C)O)N=O; CCCCCN(C(O)=O)N=O; CCOC(=O)N(C(O)CCC(C)O)N=O; CCOC(=O)N(CCCC(C)=O)N=O; CC(O)CCCN(C(O)=O)N=O; CCOC(=O)N(C(O)CCC(C)=O)N=O; CC(=O)CCCN(C(O)=O)N=O; CC(O)CCC(O)N(C(O)=O)N=O; CC(O)CCCNN=O; CCCCC(O)N(C(O)=O)N=O; CCCCCNN=O; OCCCCCNN=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; NC(=O)N(CC(O)N(C(N)=O)N=O)N=O; NC(=O)NCCN(C(N)=O)N=O; NC(=O)N(CCN(C(O)=O)N=O)N=O; NC(=O)N(CC=O)N=O; NC(=O)NCC(O)N(C(N)=O)N=O; NC(=O)N(CCNN=O)N=O; NC(=O)N(C(O)CNN=O)N=O; NC(=O)NCCNN=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 positive	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
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; CCOC(=O)N(C(C)C(C)O)N=O; CCC(C)N(C(O)=O)N=O; CC(O)C(C)N(C(O)=O)N=O; CC(O)C(C)NN=O; CCC(C)NN=O; CCC(CO)NN=O; CC(CCO)NN=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; CNN=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; CCOC(=O)N(C(=O)CC(C)O)N=O; CCCC(=O)N(C(O)=O)N=O; CCOC(=O)N(C(=O)CC(C)=O)N=O; CC(O)CC(=O)N(C(O)=O)N=O; CCOC(=O)N(C(O)=CC(C)=O)N=O; CCOC(=O)N(C(=O)C=C(C)O)N=O; CC(O)CC(=O)NN=O; CC(=O)CC(=O)N(C(O)=O)N=O; CCCC(=O)NN=O; OCCCC(=O)NN=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; CCOC(=O)N(C(O)C(C)C)N=O; CCOC(=O)N(CC(C)(C)O)N=O; CC(C)CN(C(O)=O)N=O; CC(C)C(O)N(C(O)=O)N=O; CC(C)CNN=O; CC(C)(O)CN(C(O)=O)N=O; CC(C)(O)CNN=O; CC(CNN=O)CO
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; CN(C(=O)Oc1ccccc1O)N=O; CNN=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; CC1(C)C(O)c2cccc(OC(=O)N(C)N=O)c2O1; CNN=O; CC1(C)C(=O)c2cccc(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; CC1(C)C(=O)c2cccc(OC(=O)N(C)N=O)c2O1; CNN=O
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; CNN=O
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; CN(C(=O)NN(=O)=O)N=O; CN(C(N)=NN(=O)=O)N=O; N=C(NN(=O)=O)N(CO)N=O; N=C(NN=O)NN(=O)=O; CNN=O; NC(=NN(=O)=O)N(CO)N=O; CN(C(NO)=NN(=O)=O)N=O; NC(NN=O)=NN(=O)=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; CC1CCC(NC(=O)N(C(O)CCl)N=O)CC1; CC1(O)CCC(NC(=O)N(CCCl)N=O)CC1; OCC1CCC(NC(=O)N(CCCl)N=O)CC1; CC1CCC(O)(NC(=O)N(CCCl)N=O)CC1; O=CC1CCC(NC(=O)N(CCCl)N=O)CC1; OC(=O)C1CCC(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; N#CN(CO)N=O
63885-23-4	Guanidine,N'-ethyl-N-nitro-N-nitroso-	CCN=C(N)N(N=O)N(=O)=O	in vitro CA positive	in vitro CA positive	CCN=C(N)N(N=O)N(=O)=O