CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
81-15-2	trinitro-t-butyl xylene	Cc1c(N(=O)=O)c(C)c(N(=O)=O)c(C(C)(C)C)c1N(=O)=O	in vitro CA negative	in vitro CA negative	Cc1c(N(=O)=O)c(C)c(N(=O)=O)c(C(C)(C)C)c1N; Cc1c(N)c(C)c(N(=O)=O)c(C(C)(C)C)c1N(=O)=O; Cc1c(N(=O)=O)c(CO)c(N(=O)=O)c(C(C)(C)C)c1N; Cc1c(N(=O)=O)c(CO)c(N)c(C(C)(C)C)c1N(=O)=O; Cc1c(N(=O)=O)c(C)c(N(=O)=O)c(C(C)(C)CO)c1N; Cc1c(N)c(CO)c(N(=O)=O)c(C(C)(C)C)c1N(=O)=O; Cc1c(N)c(C)c(N(=O)=O)c(C(C)(C)CO)c1N(=O)=O
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)cc1N
1582-09-8	trifluralin	CCCN(CCC)c1c(N(=O)=O)cc(C(F)(F)F)cc1N(=O)=O	in vitro CA negative	in vitro CA positive	CCCN(CCC)c1c(N(=O)=O)cc(C(F)(F)F)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	Nc1cccc(N(=O)=O)c1
570-24-1	1-amino-2-methyl-6-nitrobenzene	Cc1cccc(N(=O)=O)c1N	in vitro CA positive	in vitro CA negative	Cc1cccc(N(=O)=O)c1N; Nc1c(CO)cccc1N(=O)=O; Nc1c(N(=O)=O)cccc1C=O; Nc1c(N(=O)=O)cccc1C(O)=O
33229-34-4	hc blue no. 2	OCCNc1ccc(N(CCO)CCO)cc1N(=O)=O	in vitro CA negative	in vitro CA positive	OCCNc1ccc(N(CCO)CCO)cc1N(=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 positive	Cc1cc(N)c(N(=O)=O)cc1NCCO
96-91-3	4,6-dinitro-2-aminophenol	Nc1cc(N(=O)=O)cc(N(=O)=O)c1O	in vitro CA negative	in vitro CA positive	Nc1cc(N(=O)=O)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(OCC(O)CO)cc1N(=O)=O
51-28-5	2,4-Dinitro-phenol	Oc1ccc(N(=O)=O)cc1N(=O)=O	in vitro CA positive	in vitro CA positive	Nc1cc(N(=O)=O)ccc1O
88-89-1	Picric Acid	Oc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O	in vitro CA positive	in vitro CA positive	Nc1cc(N(=O)=O)cc(N(=O)=O)c1O
97-00-7	2,4-Dinitrochlorobenzene	O=N(=O)c1ccc(Cl)c(N(=O)=O)c1	in vitro CA positive	in vitro CA positive	Nc1cc(N(=O)=O)ccc1Cl
99-56-9	4-Nitro-o-Phenylenediamine	Nc1ccc(N(=O)=O)cc1N	in vitro CA positive	in vitro CA positive	Nc1ccc(N(=O)=O)cc1N
99-57-0	2-Amino-4-Nitrophenol	Nc1cc(N(=O)=O)ccc1O	in vitro CA positive	in vitro CA positive	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
5307-14-2	2-Nitro-p-Phenylenediamine	Nc1ccc(N)cc1N(=O)=O	in vitro CA positive	in vitro CA positive	Nc1ccc(N)cc1N(=O)=O
88-85-7	dinoseb	CCC(C)c1cc(N(=O)=O)cc(N(=O)=O)c1O	in vitro CA positive	in vitro CA positive	CCC(C)c1cc(N(=O)=O)cc(N)c1O
4926-55-0	2-[(2-nitrophenyl)amino]ethanol	OCCNc1ccccc1N(=O)=O	in vitro CA positive	in vitro CA positive	OCCNc1ccccc1N(=O)=O
88-74-4	2-nitroaniline	Nc1ccccc1N(=O)=O	in vitro CA positive	in vitro CA negative	Nc1ccccc1N(=O)=O; Nc1ccc(O)cc1N(=O)=O; Nc1c(O)cccc1N(=O)=O
100-01-6	4-nitroaniline	Nc1ccc(N(=O)=O)cc1	in vitro CA positive	in vitro CA positive	Nc1ccc(N(=O)=O)cc1
2425-85-6	c.i. pigment red 3	Cc1ccc(N=Nc2c3ccccc3ccc2O)c(N(=O)=O)c1	in vitro CA negative	in vitro CA negative	Cc1ccc(N)c(N(=O)=O)c1
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 positive	CCCCCCC(C)c1cc(N(=O)=O)cc(N)c1O