CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
95-64-7	3,4-Xylidine	Cc1ccc(N)cc1C	in vitro CA negative	in vitro CA positive	Cc1ccc(NO)cc1C
97-56-3	C.I. Solvent Yellow 3	Cc1ccccc1N=Nc1ccc(N)c(C)c1	in vitro CA negative	in vitro CA positive	Cc1ccccc1N=Nc1ccc(NO)c(C)c1
108-44-1	3-Aminotoluene	Cc1cccc(N)c1	in vitro CA negative	in vitro CA positive	Cc1cccc(NO)c1
121-14-2	2,4-Dinitrotoluene (purified)	Cc1ccc(N(=O)=O)cc1N(=O)=O	in vitro CA negative	in vitro CA positive	Cc1ccc(N(=O)=O)cc1NO
611-06-3	2,4-Dichloronitrobenzene	O=N(=O)c1ccc(Cl)cc1Cl	in vitro CA negative	in vitro CA negative	ONc1ccc(Cl)cc1Cl
99-88-7	4-isopropylaniline;_p-Isopropylaniline	CC(C)c1ccc(N)cc1	in vitro CA negative	in vitro CA positive	CC(C)c1ccc(NO)cc1
55-80-1	3-Methyl-4'-(dimethylamino)azobenzene	Cc1cccc(N=Nc2ccc(N(C)C)cc2)c1	in vitro CA positive	in vitro CA positive	CN(C)c1ccc(NO)cc1
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(NO)O1
87-59-2	2,3-Xylidine	Cc1cccc(N)c1C	in vitro CA positive	in vitro CA positive	Cc1cccc(NO)c1C
95-51-2	o-Chloroaniline	Nc1ccccc1Cl	in vitro CA positive	in vitro CA positive	ONc1ccccc1Cl
97-52-9	benzenamine, 2-methoxy-4-nitro-	COc1cc(N(=O)=O)ccc1N	in vitro CA positive	in vitro CA positive	COc1cc(N(=O)=O)ccc1NO
99-09-2	m-nitroaniline	Nc1cccc(N(=O)=O)c1	in vitro CA positive	in vitro CA positive	ONc1cccc(N(=O)=O)c1
106-47-8	p-Chloroaniline	Nc1ccc(Cl)cc1	in vitro CA positive	in vitro CA positive	ONc1ccc(Cl)cc1
108-69-0	3,5-Xylidine	Cc1cc(C)cc(N)c1	in vitro CA positive	in vitro CA positive	Cc1cc(C)cc(NO)c1
134-32-7	1-Naphthylamine	Nc1cccc2ccccc12	in vitro CA positive	in vitro CA positive	ONc1cccc2ccccc12
554-00-7	2,4-Dichloroaniline	Nc1ccc(Cl)cc1Cl	in vitro CA positive	in vitro CA negative	ONc1ccc(Cl)cc1Cl
598-55-0	Methyl carbamate	COC(N)=O	in vitro CA negative	in vitro CA positive	COC(=O)NO
51-79-6	Ethyl carbamate	CCOC(N)=O	in vitro CA negative	in vitro CA positive	CCOC(=O)NO
91-23-6	o-nitroanizole	COc1ccccc1N(=O)=O	in vitro CA positive	in vitro CA positive	COc1ccccc1NO
100-17-4	4-nitroanisole	COc1ccc(N(=O)=O)cc1	in vitro CA positive	in vitro CA positive	COc1ccc(NO)cc1
570-24-1	1-amino-2-methyl-6-nitrobenzene	Cc1cccc(N(=O)=O)c1N	in vitro CA positive	in vitro CA positive	Cc1cccc(N)c1NO
53-96-3	2-Acetylaminofluorene	CC(=O)Nc1ccc2c(Cc3ccccc-23)c1	in vitro CA positive	in vitro CA positive	CC(=O)N(O)c1ccc2c(Cc3ccccc-23)c1
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	ONC1=CC=C(C=NN2CC(=O)NC2=O)O1
89-61-2	1,4-Dichloro-2-nitrobenzene	O=N(=O)c1cc(Cl)ccc1Cl	in vitro CA positive	in vitro CA negative	ONc1cc(Cl)ccc1Cl
90-04-0	o-Anisidine	COc1ccccc1N	in vitro CA positive	in vitro CA positive	COc1ccccc1NO
93-05-0	N,N-Diethyl-p-Phenylenediamine	CCN(CC)c1ccc(N)cc1	in vitro CA positive	in vitro CA positive	CCN(CC)c1ccc(NO)cc1
95-54-5	o-Phenylenediamine	Nc1ccccc1N	in vitro CA positive	in vitro CA positive	Nc1ccccc1NO
97-00-7	2,4-Dinitrochlorobenzene	O=N(=O)c1ccc(Cl)c(N(=O)=O)c1	in vitro CA positive	in vitro CA positive	ONc1cc(N(=O)=O)ccc1Cl
99-56-9	4-Nitro-o-Phenylenediamine	Nc1ccc(N(=O)=O)cc1N	in vitro CA positive	in vitro CA positive	Nc1cc(N(=O)=O)ccc1NO
99-98-9	N,N-Dimethyl-p-Phenylenediamine	CN(C)c1ccc(N)cc1	in vitro CA positive	in vitro CA positive	CN(C)c1ccc(NO)cc1
100-22-1	N,N,N',N'-Tetramethyl-p-Phenylenediamine	CN(C)c1ccc(N(C)C)cc1	in vitro CA positive	in vitro CA positive	CN(C)c1ccc(NO)cc1
101-14-4	4,4'-Methylenebis(2-Chloroaniline)	Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl	in vitro CA positive	in vitro CA positive	Nc1ccc(Cc2ccc(NO)c(Cl)c2)cc1Cl
103-69-5	N-Ethylaniline	CCNc1ccccc1	in vitro CA positive	in vitro CA negative	ONc1ccccc1
104-94-9	p-Anisidine	COc1ccc(N)cc1	in vitro CA positive	in vitro CA positive	COc1ccc(NO)cc1
108-45-2	m-Phenylenediamine	Nc1cccc(N)c1	in vitro CA positive	in vitro CA positive	Nc1cccc(NO)c1
156-43-4	p-Phenetidine	CCOc1ccc(N)cc1	in vitro CA positive	in vitro CA positive	CCOc1ccc(NO)cc1
536-90-3	m-Anisidine	COc1cccc(N)c1	in vitro CA positive	in vitro CA positive	COc1cccc(NO)c1
3209-22-1	2,3-Dichloronitrobenzene	O=N(=O)c1cccc(Cl)c1Cl	in vitro CA positive	in vitro CA negative	ONc1cccc(Cl)c1Cl
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(NO)=NN(=O)=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(NO)=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(NO)=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(NO)=NN(=O)=O)N=O
15481-70-6	Toluene-2,6-diamine, dihydrochloride	Cc1c(N)cccc1N_Cl_Cl	in vitro CA positive	in vitro CA positive	Cc1c(NO)cccc1N
823-40-5	2,6-diaminotoluene	Cc1c(N)cccc1N	in vitro CA positive	in vitro CA positive	Cc1c(NO)cccc1N
9041-93-4	Bleomycin sulfate	CC(C(O)C(C)C(=O)NC(C(C)O)C(=O)NCCC1=NC(C2=NC(C(=O)NCCCS{+}(C)(C).O{-}S(O)(=O)=O)=CS2)=CS1)NC(=O)C(C(C1=CNC=N1)OC{P-}1C{P-}(OC{P+}2C{P-}(O)C{P-}(OC(N)=O)C{P+}(O)C{P-}(CO)O2)C{P-}(O)C{P+}(O)C{P+}(CO)O1)NC(=O)c1c(C)c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)n1	in vitro CA positive	in vitro CA positive	CC(C(O)C(C)C(=O)NC(C(C)O)C(=O)NCCC1=NC(C2=NC(C(=O)NCCCS{+}(C)(C).O{-}S(O)(=O)=O)=CS2)=CS1)NC(=O)C(C(C1=CNC=N1)OC1C(OC2C(O)C(OC(=O)NO)C(O)C(CO)O2)C(O)C(O)C(CO)O1)NC(=O)c1c(C)c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)n1
42397-64-8	1,6-Dinitropyrene	O=N(=O)c1ccc2ccc3c(N(=O)=O)ccc4ccc1c2c34	in vitro CA positive	in vitro CA positive	ONc1ccc2ccc3c(N(=O)=O)ccc4ccc1c2c34
42397-65-9	1,8-Dinitropyrene	O=N(=O)c1ccc2ccc3ccc(N(=O)=O)c4ccc1c2c34	in vitro CA positive	in vitro CA positive	ONc1ccc2ccc3ccc(N(=O)=O)c4ccc1c2c34
87-62-7	2,6-Xylidine	Cc1cccc(C)c1N	in vitro CA positive	in vitro CA positive	Cc1cccc(C)c1NO
95-53-4	2-methylbenzenamine	Cc1ccccc1N	in vitro CA positive	in vitro CA positive	Cc1ccccc1NO
7532-20-9	1,3-Dinitropyrene	O=N(=O)c1cc(N(=O)=O)c2ccc3cccc4ccc1c2c34	in vitro CA positive	in vitro CA positive	ONc1cc(N(=O)=O)c2ccc3cccc4ccc1c2c34
67730-11-4	2-amino-6-methyldipyrido(1,2-a:3',2'-d)imidazole; GLU-P-1	CC1=CC=CN2C1=Nc1ccc(N)nc21	in vitro CA positive	in vitro CA positive	CC1=CC=CN2C1=Nc1ccc(NO)nc21
154-42-7	6-Thioguanine; 2-Amino-1,7-dihydro-6H-purin-6-thion	NC1NC(=S)C2=C(NC=N2)N=1	in vitro CA positive	in vitro CA positive	ONC1NC(=S)C2=C(NC=N2)N=1
5550-12-9	Disodium 5'-guanylate	NC1NC(=O)C2=C(N=1)N(C{P-}1C{P+}(O)C{P+}(O)C{P-}(COP(=O)(O{-}.[Na]{+})O{-}.[Na]{+})O1)C=N2	in vitro CA positive	in vitro CA positive	OC1C(COP(O)(O)=O)OC(N2C=NC3=C2N=C(NO)NC3=O)C1O
134-58-7	Azaguanine	NC1NC(=O)C2=C(NN=N2)N=1	in vitro CA positive	in vitro CA positive	ONC1NC(=O)C2=C(NN=N2)N=1
106-49-0	4-Aminotoluene; p-toluidine	Cc1ccc(N)cc1	in vitro CA positive	in vitro CA positive	Cc1ccc(NO)cc1
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(NO)=NN(=O)=O)N=O
7803-49-8	Hydroxylamine	NO	in vitro CA positive	in vitro CA positive	NO
593-77-1	N-Methylhydroxylamine	CNO	in vitro CA positive	in vitro CA positive	CNO
3545-78-6	Glycine, N-hydroxy-	OC(=O)CNO	in vitro CA positive	in vitro CA positive	OC(=O)CNO
127-07-1	Hydroxyurea	NC(=O)NO	in vitro CA positive	in vitro CA positive	NC(=O)NO
589-41-3	 N-Hydroxyurethane	CCOC(=O)NO	in vitro CA positive	in vitro CA positive	CCOC(=O)NO
3688-53-7	2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide; Furylfuramide	NC(=O)/C(=C/C1=CC=C(N(=O)=O)O1)C1=CC=CO1	in vitro CA positive	in vitro CA positive	NC(=O)C(=CC1=CC=C(NO)O1)C1=CC=CO1
6098-44-8	n-acetoxy-2-acetylaminofluorene	CC(=O)N(c1ccc2c(Cc3ccccc-23)c1)OC(C)=O	in vitro CA positive	in vitro CA positive	CC(=O)N(O)c1ccc2c(Cc3ccccc-23)c1
117-79-3	2-Aminoanthraquinone	Nc1ccc2c(c1)C(=O)c1ccccc1C2=O	in vitro CA positive	in vitro CA positive	ONc1ccc2c(c1)C(=O)c1ccccc1C2=O
26148-68-5	2-amino-9h-pyrido[2,3-b]indole; a-alpha-c; 2-amino-9h-pyrido(2,3-b)indole	Nc1ccc2c(Nc3ccccc-23)n1	in vitro CA positive	in vitro CA positive	ONc1ccc2c(Nc3ccccc-23)n1
100-00-5	1-Chloro-4-nitrobenzene	O=N(=O)c1ccc(Cl)cc1	in vitro CA positive	in vitro CA positive	ONc1ccc(Cl)cc1
5131-60-2	4-Chloro-m-phenylenediamine	Nc1ccc(Cl)c(N)c1	in vitro CA positive	in vitro CA positive	Nc1cc(NO)ccc1Cl
95-83-0	4-chloro-o-phenylenediamine	Nc1ccc(Cl)cc1N	in vitro CA positive	in vitro CA positive	Nc1cc(Cl)ccc1NO
95-80-7	Toluene-2,4-diamine	Cc1ccc(N)cc1N	in vitro CA positive	in vitro CA positive	Cc1ccc(NO)cc1N
95-70-5	2,5-diaminotoluene	Cc1cc(N)ccc1N	in vitro CA positive	in vitro CA positive	Cc1cc(NO)ccc1N
99-54-7	3,4-dichloronitrobenzene	O=N(=O)c1ccc(Cl)c(Cl)c1	in vitro CA positive	in vitro CA negative	ONc1ccc(Cl)c(Cl)c1
609-20-1	2,6-dichloro-p-phenylenediamine	Nc1cc(Cl)c(N)c(Cl)c1	in vitro CA positive	in vitro CA negative	Nc1cc(Cl)c(NO)c(Cl)c1; Nc1c(Cl)cc(NO)cc1Cl
119-93-7	Orthotolidine	Cc1cc(-c2ccc(N)c(C)c2)ccc1N	in vitro CA positive	in vitro CA positive	Cc1cc(-c2ccc(NO)c(C)c2)ccc1N
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(NO)O1
88-74-4	2-nitroaniline	Nc1ccccc1N(=O)=O	in vitro CA positive	in vitro CA positive	Nc1ccccc1NO
100-01-6	4-nitroaniline	Nc1ccc(N(=O)=O)cc1	in vitro CA positive	in vitro CA positive	ONc1ccc(N(=O)=O)cc1
101-80-4	4,4'-oxydianiline	Nc1ccc(Oc2ccc(N)cc2)cc1	in vitro CA positive	in vitro CA positive	Nc1ccc(Oc2ccc(NO)cc2)cc1
137-17-7	2,4,5-trimethylaniline; trimethylaniline, 2,4,5-; 2,4,5trimethylaniline[1]	Cc1cc(C)c(C)cc1N	in vitro CA positive	in vitro CA positive	Cc1cc(C)c(C)cc1NO
13552-44-8	Methylenedianiline dihydrochloride	Cl_Cl_Nc1ccc(Cc2ccc(N)cc2)cc1	in vitro CA positive	in vitro CA positive	Nc1ccc(Cc2ccc(NO)cc2)cc1
11056-06-7	bleomycin	CC(C(O)C(C)C(=O)NC(C(C)O)C(=O)NCCC1=NC(C2=NC(C(=O)NCCCS{+}(C)C)=CS2)=CS1)NC(=O)C(C(C1=CN=CN1)OC1C(OC2C(O)C(OC(N)=O)C(O)C(CO)O2)C(O)C(O)C(CO)O1)NC(=O)c1c(C)c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)n1	in vitro CA positive	in vitro CA positive	CC(C(O)C(C)C(=O)NC(C(C)O)C(=O)NCCC1=NC(C2=NC(C(=O)NCCCS{+}(C)C)=CS2)=CS1)NC(=O)C(C(C1=CN=CN1)OC1C(OC2C(O)C(OC(=O)NO)C(O)C(CO)O2)C(O)C(O)C(CO)O1)NC(=O)c1c(C)c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)n1
60-11-7	4-(dimethylamino)azobenzene	CN(C)c1ccc(N=Nc2ccccc2)cc1	in vitro CA positive	in vitro CA positive	CN(C)c1ccc(NO)cc1
39156-41-7	2,4-Diaminoanisole Sulfate	COc1ccc(N)cc1N_OS(O)(=O)=O	in vitro CA positive	in vitro CA positive	COc1ccc(NO)cc1N