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(N=O)cc1C
108-44-1	3-Aminotoluene	Cc1cccc(N)c1	in vitro CA negative	in vitro CA positive	Cc1cccc(N=O)c1
611-06-3	2,4-Dichloronitrobenzene	O=N(=O)c1ccc(Cl)cc1Cl	in vitro CA negative	in vitro CA positive	O=Nc1ccc(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(N=O)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(N=O)cc1
87-59-2	2,3-Xylidine	Cc1cccc(N)c1C	in vitro CA positive	in vitro CA positive	Cc1cccc(N=O)c1C
95-51-2	o-Chloroaniline	Nc1ccccc1Cl	in vitro CA positive	in vitro CA positive	O=Nc1ccccc1Cl
106-47-8	p-Chloroaniline	Nc1ccc(Cl)cc1	in vitro CA positive	in vitro CA positive	O=Nc1ccc(Cl)cc1
108-69-0	3,5-Xylidine	Cc1cc(C)cc(N)c1	in vitro CA positive	in vitro CA positive	Cc1cc(C)cc(N=O)c1
134-32-7	1-Naphthylamine	Nc1cccc2ccccc12	in vitro CA positive	in vitro CA positive	O=Nc1cccc2ccccc12
554-00-7	2,4-Dichloroaniline	Nc1ccc(Cl)cc1Cl	in vitro CA positive	in vitro CA positive	O=Nc1ccc(Cl)cc1Cl
91-23-6	o-nitroanizole	COc1ccccc1N(=O)=O	in vitro CA positive	in vitro CA positive	COc1ccccc1N=O
100-17-4	4-nitroanisole	COc1ccc(N(=O)=O)cc1	in vitro CA positive	in vitro CA positive	COc1ccc(N=O)cc1
89-61-2	1,4-Dichloro-2-nitrobenzene	O=N(=O)c1cc(Cl)ccc1Cl	in vitro CA positive	in vitro CA positive	O=Nc1cc(Cl)ccc1Cl
90-04-0	o-Anisidine	COc1ccccc1N	in vitro CA positive	in vitro CA positive	COc1ccccc1N=O
93-05-0	N,N-Diethyl-p-Phenylenediamine	CCN(CC)c1ccc(N)cc1	in vitro CA positive	in vitro CA positive	CCN(CC)c1ccc(N=O)cc1
95-54-5	o-Phenylenediamine	Nc1ccccc1N	in vitro CA positive	in vitro CA negative	Nc1ccccc1N=O
99-98-9	N,N-Dimethyl-p-Phenylenediamine	CN(C)c1ccc(N)cc1	in vitro CA positive	in vitro CA positive	CN(C)c1ccc(N=O)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(N=O)c(Cl)c2)cc1Cl
103-69-5	N-Ethylaniline	CCNc1ccccc1	in vitro CA positive	in vitro CA negative	O=Nc1ccccc1
104-94-9	p-Anisidine	COc1ccc(N)cc1	in vitro CA positive	in vitro CA positive	COc1ccc(N=O)cc1
108-45-2	m-Phenylenediamine	Nc1cccc(N)c1	in vitro CA positive	in vitro CA positive	Nc1cccc(N=O)c1
156-43-4	p-Phenetidine	CCOc1ccc(N)cc1	in vitro CA positive	in vitro CA positive	CCOc1ccc(N=O)cc1
536-90-3	m-Anisidine	COc1cccc(N)c1	in vitro CA positive	in vitro CA positive	COc1cccc(N=O)c1
3209-22-1	2,3-Dichloronitrobenzene	O=N(=O)c1cccc(Cl)c1Cl	in vitro CA positive	in vitro CA positive	O=Nc1cccc(Cl)c1Cl
15481-70-6	Toluene-2,6-diamine, dihydrochloride	Cc1c(N)cccc1N_Cl_Cl	in vitro CA positive	in vitro CA positive	Cc1c(N=O)cccc1N
823-40-5	2,6-diaminotoluene	Cc1c(N)cccc1N	in vitro CA positive	in vitro CA positive	Cc1c(N=O)cccc1N
42397-64-8	1,6-Dinitropyrene	O=N(=O)c1ccc2ccc3c(N(=O)=O)ccc4ccc1c2c34	in vitro CA positive	in vitro CA positive	O=Nc1ccc2ccc3c(N(=O)=O)ccc4ccc1c2c34
87-62-7	2,6-Xylidine	Cc1cccc(C)c1N	in vitro CA positive	in vitro CA negative	Cc1cccc(C)c1N=O
95-53-4	2-methylbenzenamine	Cc1ccccc1N	in vitro CA positive	in vitro CA positive	Cc1ccccc1N=O
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 negative	CC1=CC=CN2C1=Nc1ccc(N=O)nc21; CC12C(C=CN3C1=Nc1ccc(N=O)nc31)O2; OCC1=CC=CN2C1=Nc1ccc(N=O)nc21; CC1=CC=CN2C1=Nc1c2nc(N=O)cc1O
106-49-0	4-Aminotoluene; p-toluidine	Cc1ccc(N)cc1	in vitro CA positive	in vitro CA positive	Cc1ccc(N=O)cc1
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 negative	O=Nc1ccc2c(Nc3ccccc-23)n1
100-00-5	1-Chloro-4-nitrobenzene	O=N(=O)c1ccc(Cl)cc1	in vitro CA positive	in vitro CA positive	O=Nc1ccc(Cl)cc1
5131-60-2	4-Chloro-m-phenylenediamine	Nc1ccc(Cl)c(N)c1	in vitro CA positive	in vitro CA positive	Nc1cc(N=O)ccc1Cl
95-83-0	4-chloro-o-phenylenediamine	Nc1ccc(Cl)cc1N	in vitro CA positive	in vitro CA negative	Nc1cc(Cl)ccc1N=O; Nc1ccc(Cl)cc1N=O
95-80-7	Toluene-2,4-diamine	Cc1ccc(N)cc1N	in vitro CA positive	in vitro CA positive	Cc1ccc(N=O)cc1N
95-70-5	2,5-diaminotoluene	Cc1cc(N)ccc1N	in vitro CA positive	in vitro CA positive	Cc1cc(N=O)ccc1N
99-54-7	3,4-dichloronitrobenzene	O=N(=O)c1ccc(Cl)c(Cl)c1	in vitro CA positive	in vitro CA positive	O=Nc1ccc(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 positive	Nc1c(Cl)cc(N=O)cc1Cl
119-93-7	Orthotolidine	Cc1cc(-c2ccc(N)c(C)c2)ccc1N	in vitro CA positive	in vitro CA positive	Cc1cc(-c2ccc(N=O)c(C)c2)ccc1N
101-80-4	4,4'-oxydianiline	Nc1ccc(Oc2ccc(N)cc2)cc1	in vitro CA positive	in vitro CA positive	Nc1ccc(Oc2ccc(N=O)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)cc1N=O
13552-44-8	Methylenedianiline dihydrochloride	Cl_Cl_Nc1ccc(Cc2ccc(N)cc2)cc1	in vitro CA positive	in vitro CA positive	Nc1ccc(Cc2ccc(N=O)cc2)cc1
60-11-7	4-(dimethylamino)azobenzene	CN(C)c1ccc(N=Nc2ccccc2)cc1	in vitro CA positive	in vitro CA positive	CN(C)c1ccc(N=O)cc1
39156-41-7	2,4-Diaminoanisole Sulfate	COc1ccc(N)cc1N_OS(O)(=O)=O	in vitro CA positive	in vitro CA positive	COc1ccc(N=O)cc1N