CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
122-39-4	N-Phenylbenzenamine	c1ccccc1Nc1ccccc1	in vitro CA positive	in vitro CA negative	O=C1C=CC(=Nc2ccccc2)C=C1
3846-71-7	2-Benzotriazol-2-yl-4,6-di-tert-butylphenol	CC(C)(C)c1cc(C(C)(C)C)cc(N2N=C3C=CC=CC3=N2)c1O	in vitro CA negative	in vitro CA negative	CC(C)(C)c1cc(C(C)(C)C)cc(N2N=C3C=CC=CC3=N2)c1O
135-88-6	Phenyl-Beta-Naphthylamine	c1ccccc1Nc1ccc2ccccc2c1	in vitro CA positive	in vitro CA negative	O=C1C=CC(=Nc2ccc3ccccc3c2)C=C1
137-09-7	2,4-diaminophenol.2hcl	Cl_Cl_Nc1ccc(O)c(N)c1	in vitro CA negative	in vitro CA positive	NC1=CC(=N)C=CC1=O
103597-45-1	2,2'-methylenebis(6-(2h-benzotriazol-2-yl)-4-(1,1,3,3-tetramethylbutyl)phenol)	CC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(N3N=C4C=CC=CC4=N3)c2O)c(O)c(N2N=C3C=CC=CC3=N2)c1	in vitro CA negative	in vitro CA negative	CC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(N3N=C4C=CC=CC4=N3)c2O)c(O)c(N2N=C3C=CC=CC3=N2)c1; CC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(N3N=C4C=CC=CC4=N3)c2O)c(O)c(N2N=C3C=CC4C(C3=N2)O4)c1; CC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)CC(C)(C)CO)cc(N3N=C4C=CC=CC4=N3)c2O)c(O)c(N2N=C3C=CC=CC3=N2)c1; CC(C)(C)CC(C)(C)c1cc(C(O)c2cc(C(C)(C)CC(C)(C)C)cc(N3N=C4C=CC=CC4=N3)c2O)c(O)c(N2N=C3C=CC=CC3=N2)c1; CC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)C(O)C(C)(C)C)cc(N3N=C4C=CC=CC4=N3)c2O)c(O)c(N2N=C3C=CC=CC3=N2)c1; CC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(N3N=C4C=CC=CC4=N3)c2O)c(O)c(N2N=C3C=CC=CC3=N2)c1O
3896-11-5	Bumetrizole	Cc1cc(N2N=C3C=CC(Cl)=CC3=N2)c(O)c(C(C)(C)C)c1	in vitro CA negative	in vitro CA negative	Cc1cc(N2N=C3C=CC(Cl)=CC3=N2)c(O)c(C(C)(C)C)c1; CC(C)(C)c1cc(CO)cc(N2N=C3C=CC(Cl)=CC3=N2)c1O; CC(C)(C)c1cc(C=O)cc(N2N=C3C=CC(Cl)=CC3=N2)c1O; CC(C)(C)c1cc(C(O)=O)cc(N2N=C3C=CC(Cl)=CC3=N2)c1O
50-76-0	Actinomycin_D	CC(C)C1C(=O)N2CCCC2C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC(C)C(NC(=O)c2ccc(C)c3c2N=C2C(=C(C)C(=O)C(N)=C2C(=O)NC2C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C4CCCN4C(=O)C(C(C)C)NC2=O)O3)C(=O)N1	in vitro CA positive	in vitro CA negative	CC(C)C1C(=O)N2CCCC2C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC(C)C(NC(=O)c2ccc(C)c3c2N=C2C(=C(C)C(=O)C(N)=C2C(=O)NC2C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C4CCCN4C(=O)C(C(C)C)NC2=O)O3)C(=O)N1; CC(C)C1C(=O)N2CCCC2C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC(C)C(NC(=O)c2ccc(C)c3c2N=C2C(=C(C)C(=O)C(N)=C2C(=O)NC2C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C4CCCN4C(=O)C(C(C)(C)O)NC2=O)O3)C(=O)N1; CC(C)C1C(=O)N2CCCC2C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC(C)C(NC(=O)c2ccc(C)c3c2N=C2C(=C(C)C(=O)C(N)=C2C(=O)NC2C(C)OC(=O)C(C(C)(C)O)N(C)C(=O)CN(C)C(=O)C4CCCN4C(=O)C(C(C)C)NC2=O)O3)C(=O)N1; CC(C)C1C(=O)N2CCCC2C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC(C)C(NC(=O)C2=C(N)C(=O)C(C)=C3C2=Nc2c(C(=O)NC4C(C)OC(=O)C(C(C)(C)O)N(C)C(=O)CN(C)C(=O)C5CCCN5C(=O)C(C(C)C)NC4=O)ccc(C)c2O3)C(=O)N1; CC(C)C1C(=O)N2CCCC2C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC(C)C(NC(=O)C2=C(N)C(=O)C(C)=C3C2=Nc2c(C(=O)NC4C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C5CCCN5C(=O)C(C(C)(C)O)NC4=O)ccc(C)c2O3)C(=O)N1; CC(C)C1C(=O)N2CCCC2C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC(C)C(NC(=O)c2cc(O)c(C)c3c2N=C2C(=C(C)C(=O)C(N)=C2C(=O)NC2C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C4CCCN4C(=O)C(C(C)C)NC2=O)O3)C(=O)N1; CC(C)C(C(=O)N1CCCC1C(=O)N(C)CC(=O)N(C)C(C(C)C)C(O)=O)NC(=O)C(C(C)O)NC(=O)C1=C(N)C(=O)C(C)=C2C1=Nc1c(C(=O)NC3C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C4CCCN4C(=O)C(C(C)C)NC3=O)ccc(C)c1O2; CC(C)C(C(=O)N1CCCC1C(=O)N(C)CC(=O)N(C)C(C(C)C)C(O)=O)NC(=O)C(C(C)O)NC(=O)c1ccc(C)c2c1N=C1C(=C(C)C(=O)C(N)=C1C(=O)NC1C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C3CCCN3C(=O)C(C(C)C)NC1=O)O2; CC(C)C1C(=O)N2CCCC2C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC(C)C(NC(=O)c2ccc(CO)c3c2N=C2C(=C(C)C(=O)C(N)=C2C(=O)NC2C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C4CCCN4C(=O)C(C(C)C)NC2=O)O3)C(=O)N1; CC(C)C(C(=O)N1CCCC1C(=O)N(C)CC(=O)N(C)C(C(C)C)C(O)=O)NC(=O)C(C(C)O)NC(=O)c1ccc(C)c2c1N=C1C(=C(C)C(=O)C(N)=C1C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)N(C)CC(=O)N(C)C(C(C)C)C(O)=O)O2; CC(C)C1C(=O)N2CCCC2C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC(C)C(NC(=O)c2ccc(CO)c3c2N=C2C(=C(C)C(=O)C(N)=C2C(=O)NC2C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C4CCCN4C(=O)C(C(C)(C)O)NC2=O)O3)C(=O)N1; CC(C)C1C(=O)N2CCCC2C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC(C)C(NC(=O)c2ccc(CO)c3c2N=C2C(=C(C)C(=O)C(N)=C2C(=O)NC2C(C)OC(=O)C(C(C)(C)O)N(C)C(=O)CN(C)C(=O)C4CCCN4C(=O)C(C(C)C)NC2=O)O3)C(=O)N1; CC(C)C1C(=O)N2CCCC2C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC(C)C(NC(=O)C2=C(N)C(=O)C(C)=C3C2=Nc2c(C(=O)NC4C(C)OC(=O)C(C(C)(C)O)N(C)C(=O)CN(C)C(=O)C5CCCN5C(=O)C(C(C)C)NC4=O)ccc(CO)c2O3)C(=O)N1; CC(C)C1C(=O)N2CCCC2C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC(C)C(NC(=O)C2=C(N)C(=O)C(C)=C3C2=Nc2c(C(=O)NC4C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C5CCCN5C(=O)C(C(C)(C)O)NC4=O)ccc(CO)c2O3)C(=O)N1; CC(C)C(C(=O)N1CCCC1C(=O)N(C)CC(=O)N(C)C(C(C)C)C(O)=O)NC(=O)C(C(C)O)NC(=O)c1cc(O)c(C)c2c1N=C1C(=C(C)C(=O)C(N)=C1C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)N(C)CC(=O)N(C)C(C(C)C)C(O)=O)O2; CC(C)C(C(=O)N1CCCC1C(=O)N(C)CC(=O)N(C)C(C(C)C)C(O)=O)NC(=O)C(C(C)O)NC(=O)c1ccc(CO)c2c1N=C1C(=C(C)C(=O)C(N)=C1C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)N(C)CC(=O)N(C)C(C(C)C)C(O)=O)O2
74-31-7	N,N'-Diphenyl-p-Phenylenediamine	c1ccccc1Nc1ccc(Nc2ccccc2)cc1	in vitro CA positive	in vitro CA positive	C1=CC(=Nc2ccccc2)C=CC1=Nc1ccccc1
93-46-9	N,N'-Di-2-Naphthyl-P-Phenylenediamine	c1cccc2ccc(Nc3ccc(Nc4ccc5ccccc5c4)cc3)cc12	in vitro CA positive	in vitro CA positive	C1=CC(=Nc2ccc3ccccc3c2)C=CC1=Nc1ccc2ccccc2c1
101-70-2	4,4'-Dimethoxydiphenylamine	COc1ccc(Nc2ccc(OC)cc2)cc1	in vitro CA positive	in vitro CA negative	COc1ccc(N=C2C=CC(=O)C=C2)cc1
101-72-4	N-Phenyl-N'-isopropyl-p-phenylenediamine	CC(C)Nc1ccc(Nc2ccccc2)cc1	in vitro CA positive	in vitro CA negative	CC(C)Nc1ccc(N=C2C=CC(=O)C=C2)cc1; Nc1ccc(N=C2C=CC(=O)C=C2)cc1
101-73-5	p-Isopropoxydiphenylamine	CC(C)Oc1ccc(Nc2ccccc2)cc1	in vitro CA positive	in vitro CA negative	CC(C)Oc1ccc(N=C2C=CC(=O)C=C2)cc1
106-50-3	p-Phenylenediamine	Nc1ccc(N)cc1	in vitro CA positive	in vitro CA positive	N=C1C=CC(=N)C=C1
793-24-8	N-1,3-Dimethylbutyl-N'-phenyl-p-phenylenediamine	CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1	in vitro CA positive	in vitro CA negative	CC(C)CC(C)Nc1ccc(N=C2C=CC(=O)C=C2)cc1
95-70-5	2,5-diaminotoluene	Cc1cc(N)ccc1N	in vitro CA positive	in vitro CA positive	CC1=CC(=N)C=CC1=N
609-20-1	2,6-dichloro-p-phenylenediamine	Nc1cc(Cl)c(N)c(Cl)c1	in vitro CA positive	in vitro CA negative	N=C1C=C(Cl)C(=N)C(Cl)=C1
105-11-3	p-quinone dioxime	ON=C1C=CC(=NO)C=C1	in vitro CA positive	in vitro CA positive	ON=C1C=CC(=NO)C=C1
7220-79-3	Methylene Blue trihydrate	CN(C)c1ccc2c(c1)s{+}(.Cl{-})c1cc(N(C)C)ccc1n2_O_O_O	in vitro CA positive	in vitro CA positive	CN(C)c1ccc2c(c1)s{+}(.Cl{-})c1cc(N(C)C)ccc1n2
39156-41-7	2,4-Diaminoanisole Sulfate	COc1ccc(N)cc1N_OS(O)(=O)=O	in vitro CA positive	in vitro CA positive	NC1=CC(=N)C=CC1=O