CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
88-72-2	o-Nitrotoluene	Cc1ccccc1N(=O)=O	in vitro CA negative	in vitro CA negative	OC(=O)c1ccccc1N(=O)=O
98-95-3	Nitrobenzene	O=N(=O)c1ccccc1	in vitro CA negative	in vitro CA positive	Oc1cccc(N(=O)=O)c1
121-14-2	2,4-Dinitrotoluene (purified)	Cc1ccc(N(=O)=O)cc1N(=O)=O	in vitro CA negative	in vitro CA positive	OC(=O)c1ccc(N(=O)=O)cc1N(=O)=O
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)ccc1N
99-09-2	m-nitroaniline	Nc1cccc(N(=O)=O)c1	in vitro CA positive	in vitro CA positive	Nc1cc(O)cc(N(=O)=O)c1
91-23-6	o-nitroanizole	COc1ccccc1N(=O)=O	in vitro CA positive	in vitro CA positive	COc1ccccc1N(=O)=O
100-17-4	4-nitroanisole	COc1ccc(N(=O)=O)cc1	in vitro CA positive	in vitro CA positive	COc1ccc(N(=O)=O)cc1
570-24-1	1-amino-2-methyl-6-nitrobenzene	Cc1cccc(N(=O)=O)c1N	in vitro CA positive	in vitro CA negative	Nc1c(N(=O)=O)cccc1C(O)=O
82576-75-8	ethanol, 2-[(4-amino-2-methyl-5-nitrophenyl)amino]-	Cc1cc(N)c(N(=O)=O)cc1NCCO	in vitro CA negative	in vitro CA negative	Nc1cc(C(O)=O)c(NCCO)cc1N(=O)=O
96-91-3	4,6-dinitro-2-aminophenol	Nc1cc(N(=O)=O)cc(N(=O)=O)c1O	in vitro CA negative	in vitro CA negative	Nc1cc(N(=O)=O)cc(N(=O)=O)c1O; Nc1cc(N(=O)=O)cc(N)c1O; Nc1cc(N)cc(N(=O)=O)c1O
81612-54-6	HC Orange no. 3	OCCNc1ccc(OCC(O)CO)cc1N(=O)=O	in vitro CA negative	in vitro CA positive	OCCNc1ccc(O)cc1N(=O)=O
2512-29-0	butanamide, 2-[(4-methyl-2-nitrophenyl)azo]-3-oxo-n-phenyl-	Cc1ccc(N=NC(C(C)=O)C(=O)Nc2ccccc2)c(N(=O)=O)c1	in vitro CA negative	in vitro CA negative	CC(=O)C(C(=O)Nc1ccccc1)N=Nc1ccc(C(O)=O)cc1N(=O)=O
51-28-5	2,4-Dinitro-phenol	Oc1ccc(N(=O)=O)cc1N(=O)=O	in vitro CA positive	in vitro CA negative	Oc1ccc(N(=O)=O)cc1N(=O)=O; Nc1cc(N(=O)=O)ccc1O; Nc1ccc(O)c(N(=O)=O)c1
88-89-1	Picric Acid	Oc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O	in vitro CA positive	in vitro CA negative	Oc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O; Nc1cc(N(=O)=O)cc(N(=O)=O)c1O; Nc1cc(N(=O)=O)c(O)c(N(=O)=O)c1; Nc1cc(N(=O)=O)cc(N)c1O; Nc1cc(N)cc(N(=O)=O)c1O
99-56-9	4-Nitro-o-Phenylenediamine	Nc1ccc(N(=O)=O)cc1N	in vitro CA positive	in vitro CA negative	Nc1cc(N(=O)=O)cc(O)c1N
99-57-0	2-Amino-4-Nitrophenol	Nc1cc(N(=O)=O)ccc1O	in vitro CA positive	in vitro CA negative	Nc1cc(N(=O)=O)ccc1O
121-88-0	2-Amino-5-Nitrophenol	Nc1ccc(N(=O)=O)cc1O	in vitro CA positive	in vitro CA positive	Nc1ccc(N(=O)=O)cc1O
122-14-5	Fenitrothion	Cc1cc(OP(=S)(OC)OC)ccc1N(=O)=O	in vitro CA positive	in vitro CA negative	Cc1cc(O)ccc1N(=O)=O; COP(=S)(OC)Oc1ccc(N(=O)=O)c(C(O)=O)c1
5307-14-2	2-Nitro-p-Phenylenediamine	Nc1ccc(N)cc1N(=O)=O	in vitro CA positive	in vitro CA negative	Nc1cc(O)c(N)c(N(=O)=O)c1
2581-34-2	4-Nitro-3-cresol	Cc1cc(O)ccc1N(=O)=O	in vitro CA positive	in vitro CA negative	Cc1cc(O)ccc1N(=O)=O; OCc1cc(O)ccc1N(=O)=O; Cc1cc(O)c(O)cc1N(=O)=O; Cc1c(N(=O)=O)ccc(O)c1O; Oc1ccc(N(=O)=O)c(C=O)c1; Oc1ccc(N(=O)=O)c(C(O)=O)c1
824-78-2	p-Nitrophenol sodium salt	O=N(=O)c1ccc(O{-}.[Na]{+})cc1	in vitro CA positive	in vitro CA negative	Oc1ccc(N(=O)=O)cc1; Oc1ccc(N(=O)=O)cc1
88-85-7	dinoseb	CCC(C)c1cc(N(=O)=O)cc(N(=O)=O)c1O	in vitro CA positive	in vitro CA negative	CCC(C)c1cc(N(=O)=O)cc(N(=O)=O)c1O; CCC(C)(O)c1cc(N(=O)=O)cc(N(=O)=O)c1O; CC(O)C(C)c1cc(N(=O)=O)cc(N(=O)=O)c1O; CCC(C)c1cc(N(=O)=O)cc(N)c1O; CCC(C)c1cc(N)cc(N(=O)=O)c1O; CCC(C)(O)c1cc(N(=O)=O)cc(N)c1O; CC(O)C(C)c1cc(N(=O)=O)cc(N)c1O; CCC(C)(O)c1cc(N)cc(N(=O)=O)c1O; CC(O)C(C)c1cc(N)cc(N(=O)=O)c1O
88-74-4	2-nitroaniline	Nc1ccccc1N(=O)=O	in vitro CA positive	in vitro CA positive	Nc1ccc(O)cc1N(=O)=O
100-01-6	4-nitroaniline	Nc1ccc(N(=O)=O)cc1	in vitro CA positive	in vitro CA positive	Nc1ccc(N(=O)=O)cc1O
62-23-7	4-nitrobenzoic acid	OC(=O)c1ccc(N(=O)=O)cc1	in vitro CA positive	in vitro CA positive	OC(=O)c1ccc(N(=O)=O)cc1
54381-08-7	HC Orange no. 1	Oc1ccc(Nc2ccccc2N(=O)=O)cc1	in vitro CA positive	in vitro CA positive	Oc1ccc(Nc2ccc(O)cc2N(=O)=O)cc1
6471-49-4	c.i. pigment red 23	COc1ccc(N(=O)=O)cc1N=Nc1c2ccccc2cc(C(=O)Nc2cccc(N(=O)=O)c2)c1O	in vitro CA negative	in vitro CA positive	COc1ccc(N(=O)=O)cc1N=Nc1c2ccccc2cc(C(=O)Nc2cccc(N(=O)=O)c2)c1O
39300-45-3	dinocap	CCCCCCC(C)c1cc(N(=O)=O)cc(N(=O)=O)c1OC(=O)/C=C/C	in vitro CA negative	in vitro CA negative	CCCCCCC(C)c1cc(N(=O)=O)cc(N(=O)=O)c1O; CCCCCCC(C)(O)c1cc(N(=O)=O)cc(N(=O)=O)c1O; CC(O)CCCCC(C)c1cc(N(=O)=O)cc(N(=O)=O)c1O; CCCCCCC(C)c1cc(N(=O)=O)cc(N)c1O; CCCCCCC(C)c1cc(N)cc(N(=O)=O)c1O; CCCCCCC(C)(O)c1cc(N(=O)=O)cc(N)c1O; CC(O)CCCCC(C)c1cc(N(=O)=O)cc(N)c1O; CCCCCCC(C)(O)c1cc(N)cc(N(=O)=O)c1O; CC(O)CCCCC(C)c1cc(N)cc(N(=O)=O)c1O