CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
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 positive	Nc1ccc(-c2ccc(N)cc2)cc1
91-97-4	Bitolylene diisocyanate	Cc1cc(-c2ccc(N=C=O)c(C)c2)ccc1N=C=O	in vitro CA positive	in vitro CA negative	Cc1cc(-c2ccc(N=C=O)c(C)c2)ccc1N; Cc1cc(-c2ccc(N)c(C)c2)ccc1N; Cc1cc(-c2cc(C)c(N)c(O)c2)ccc1N
119-93-7	Orthotolidine	Cc1cc(-c2ccc(N)c(C)c2)ccc1N	in vitro CA positive	in vitro CA negative	Cc1cc(-c2ccc(N)c(C)c2)ccc1N; Cc1cc(-c2ccc(N)c(CO)c2)ccc1N; Cc1cc(-c2ccc(NO)c(C)c2)ccc1N; Cc1cc(-c2cc(C)c(N)c(O)c2)ccc1N; Cc1cc(-c2ccc(N)c(C=O)c2)ccc1N; Nc1ccc(-c2ccc(N)c(CO)c2)cc1CO; Cc1cc(-c2ccc(N=O)c(C)c2)ccc1N
6459-94-5	1,3-naphthalenedisulfonic acid, 8-[[3,3-dimethyl-4-[[4-[[(4-methylphenyl)sulfonyl]oxy]phenyl]azo][1,1-biphenyl]-4-yl]azo]-7-hydroxy-, disodium salt	Cc1ccc(S(=O)(=O)Oc2ccc(/N=N/c3ccc(-c4ccc(/N=N/c5c(O)ccc6cc(S(=O)(=O)O{-}.[Na]{+})cc(S(=O)(=O)O{-}.[Na]{+})c56)c(C)c4)cc3C)cc2)cc1	in vitro CA negative	in vitro CA negative	Cc1ccc(S(=O)(=O)Oc2ccc(N=Nc3ccc(-c4ccc(N)c(C)c4)cc3C)cc2)cc1; Cc1cc(-c2ccc(N=Nc3c(O)ccc4cc(S(O)(=O)=O)cc(S(O)(=O)=O)c34)c(C)c2)ccc1N; Cc1cc(-c2ccc(N)c(C)c2)ccc1N
1937-37-7	direct black 38	Nc1ccc(N=Nc2ccc(-c3ccc(N=Nc4c(S(=O)(=O)O{-}.[Na]{+})cc5cc(S(=O)(=O)O{-}.[Na]{+})c(N=Nc6ccccc6)c(O)c5c4N)cc3)cc2)c(N)c1	in vitro CA negative	in vitro CA positive	Nc1ccc(-c2ccc(N)cc2)cc1