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(=O)=O; 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(=O)=O; Cc1c(N(=O)=O)c(C)c(N(=O)=O)c(C(C)(C)CO)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; Cc1c(N(=O)=O)c(C=O)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)CO)c1N(=O)=O; Cc1c(N(=O)=O)c(C)c(N(=O)=O)c(C(C)(C)C=O)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(=O)=O
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
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
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
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
97-00-7	2,4-Dinitrochlorobenzene	O=N(=O)c1ccc(Cl)c(N(=O)=O)c1	in vitro CA positive	in vitro CA positive	O=N(=O)c1ccc(Cl)c(N(=O)=O)c1
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
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(=O)=O)c1OC(=O)/C=C/C