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
135-88-6	Phenyl-Beta-Naphthylamine	c1ccccc1Nc1ccc2ccccc2c1	in vitro CA positive	in vitro CA negative	O=C1C=CC(=Nc2ccc3ccccc3c2)C=C1
569-61-9	c.i. basic red 9 monohydrochloride	Cl_Nc1ccc(C(=C2C=CC(=N)C=C2)c2ccc(N)cc2)cc1	in vitro CA negative	in vitro CA positive	Nc1ccc(C(=C2C=CC(=N)C=C2)c2ccc(N)cc2)cc1
2429-74-5	c.i. direct blue 15	COc1cc(-c2ccc(NN=C3C(S(=O)(=O)O{-}.[Na]{+})=Cc4cc(S(=O)(=O)O{-}.[Na]{+})cc(N)c4C3=O)c(OC)c2)ccc1NN=C1C(S(=O)(=O)O{-}.[Na]{+})=Cc2cc(S(=O)(=O)O{-}.[Na]{+})cc(N)c2C1=O	in vitro CA negative	in vitro CA negative	COc1cc(-c2ccc(NN=C3C(S(O)(=O)=O)=Cc4cc(S(O)(=O)=O)cc(N)c4C3=O)c(OC)c2)ccc1NN=C1C(S(O)(=O)=O)=Cc2cc(S(O)(=O)=O)cc(N)c2C1=O; COc1cc(-c2ccc(NN=C3C(S(O)(=O)=O)=Cc4cc(S(O)(=O)=O)cc(N)c4C3=O)c(OC)c2)ccc1NN=C1C(S(O)(=O)=O)=Cc2cc(S(O)(=O)=O)cc(N)c2C1=O; COc1cc(-c2ccc(NN=C3C(=O)c4c(N)cc(S(O)(=O)=O)cc4C4C3(S(O)(=O)=O)O4)c(OC)c2)ccc1NN=C1C(S(O)(=O)=O)=Cc2cc(S(O)(=O)=O)cc(N)c2C1=O; COc1cc(-c2ccc(NN=C3C(=O)c4c(N)cc(S(O)(=O)=O)cc4C(O)C3(O)S(O)(=O)=O)c(OC)c2)ccc1NN=C1C(S(O)(=O)=O)=Cc2cc(S(O)(=O)=O)cc(N)c2C1=O; COc1cc(-c2ccc(NN=C3C(=O)c4c(N)cc(S(O)(=O)=O)cc4C(=O)C3(O)S(O)(=O)=O)c(OC)c2)ccc1NN=C1C(S(O)(=O)=O)=Cc2cc(S(O)(=O)=O)cc(N)c2C1=O
16071-86-6	c.i. direct brown 95	O=C1C=CC(=NNc2cc3ccc2O{-}.[Cu]{2+}.O{-}S3(=O)=O)C(=O)C1=NNc1ccc(-c2ccc(N=Nc3ccc(O{-}.[Na]{+})c(C(=O)O{-}.[Na]{+})c3)cc2)cc1	in vitro CA negative	in vitro CA negative	Oc1ccc(N=Nc2ccc(-c3ccc(NN=C4C(=O)C=CC(=NNc5cc6ccc5O{-}.[Cu]{2+}.O{-}S6(=O)=O)C4=O)cc3)cc2)cc1C(O)=O; Oc1ccc(N=Nc2ccc(-c3ccc(NN=C4C(=O)C=CC(=NNc5cc6ccc5O{-}.[Cu]{2+}.O{-}S6(=O)=O)C4=O)cc3)cc2)cc1C(O)=O
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
74-31-7	N,N'-Diphenyl-p-Phenylenediamine	c1ccccc1Nc1ccc(Nc2ccccc2)cc1	in vitro CA positive	in vitro CA negative	C1=CC(=Nc2ccccc2)C=CC1=Nc1ccccc1; O=C1C=CC(=Nc2ccc(Nc3ccccc3)cc2)C=C1
93-46-9	N,N'-Di-2-Naphthyl-P-Phenylenediamine	c1cccc2ccc(Nc3ccc(Nc4ccc5ccccc5c4)cc3)cc12	in vitro CA positive	in vitro CA negative	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
10212-25-6	2,2'-Cyclocytidine_hydrochloride	N=C1C=CN2C3C(C(O)C(CO)O3)OC2=N1	in vitro CA positive	in vitro CA positive	N=C1C=CN2C3C(C(O)C(CO)O3)OC2=N1
154-42-7	6-Thioguanine; 2-Amino-1,7-dihydro-6H-purin-6-thion	NC1NC(=S)C2=C(NC=N2)N=1	in vitro CA positive	in vitro CA positive	NC1NC(=S)C2=C(NC=N2)N=1
50-44-2	Purine-6-thione	S=C1C2=C(NC=N2)N=CN1	in vitro CA positive	in vitro CA positive	S=C1C2=C(NC=N2)N=CN1
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 positive	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
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