CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
5460-09-3	2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-, sodium salt (1:1);	Nc1cc(S(=O)(=O)O{-}.[Na]{+})cc2cc(S(O)(=O)=O)cc(O)c12	in vitro CA negative	in vitro CA negative	Nc1cc(S(O)(=O)=O)cc2cc(S(O)(=O)=O)cc(O)c12; Nc1cc(S(O)(=O)=O)cc2cc(S(O)(=O)=O)cc(O)c12
5281-04-9	2-Naphthalenecarboxylic acid, 3-hydroxy-4-((4-methyl-2-sulfophenyl)azo)-, calcium salt; C.I. Pigment Red 57, calcium salt (1:1)	Cc1ccc2c(c1)S(=O)(=O)O{-}.[Ca]{2+}.O{-}C(=O)c1cc3ccccc3c(c1O)N=N2	in vitro CA negative	in vitro CA negative	Nc1c2ccccc2cc(C(O)=O)c1O
87-02-5	7-Amino-4-hydroxy-2-naphthalenesulfonic acid	Nc1ccc2c(c1)cc(S(O)(=O)=O)cc2O	in vitro CA positive	in vitro CA negative	Nc1ccc2c(c1)cc(S(O)(=O)=O)cc2O
130-13-2	-Naphthalenesulfonic acid, 4-amino-, sodium salt (1:1)	Nc1ccc(S(=O)(=O)O{-}.[Na]{+})c2ccccc12	in vitro CA negative	in vitro CA negative	Nc1ccc(S(O)(=O)=O)c2ccccc12; Nc1ccc(S(O)(=O)=O)c2ccccc12
81-16-3	2-Amino-1-naphthalenesulfonic acid	Nc1ccc2ccccc2c1S(O)(=O)=O	in vitro CA positive	in vitro CA negative	Nc1ccc2ccccc2c1S(O)(=O)=O
134-32-7	1-Naphthylamine	Nc1cccc2ccccc12	in vitro CA positive	in vitro CA positive	Nc1cccc2ccccc12
1936-15-8	c.i. acid orange 10	Oc1ccc2cc(S(=O)(=O)O{-}.[Na]{+})cc(S(=O)(=O)O{-}.[Na]{+})c2c1N=Nc1ccccc1	in vitro CA positive	in vitro CA negative	Nc1c(O)ccc2cc(S(O)(=O)=O)cc(S(O)(=O)=O)c12
53-96-3	2-Acetylaminofluorene	CC(=O)Nc1ccc2c(Cc3ccccc-23)c1	in vitro CA positive	in vitro CA positive	Nc1ccc2c(Cc3ccccc-23)c1
134-50-9	Aminacrine hydrochloride	Cl_Nc1c2ccccc2nc2ccccc12	in vitro CA positive	in vitro CA positive	Nc1c2ccccc2nc2ccccc12
396-01-0	Triamterene	Nc1c2c(nc(N)c(-c3ccccc3)n2)nc(N)n1	in vitro CA positive	in vitro CA negative	Nc1c2c(nc(N)c(-c3ccccc3)n2)nc(N)n1; Nc1c2c(nc(N)c(-c3ccc(O)cc3)n2)nc(N)n1; Nc1c2c(nc(N)c(-c3cccc(O)c3)n2)nc(N)n1; Nc1c2c(nc(N)c(-c3ccc(O)c(O)c3)n2)nc(N)n1
1239-45-8	Homidium bromide	CCn{+}1(.Br{-})c2cc(N)ccc2c2ccc(N)cc2c1-c1ccccc1	in vitro CA positive	in vitro CA positive	CCn{+}1c2cc(N)ccc2c2ccc(N)cc2c1-c1ccccc1
2508-86-3	4-Aminoquinoline-1-oxide	Nc1ccn(=O)c2ccccc12	in vitro CA positive	in vitro CA positive	Nc1ccn(=O)c2ccccc12
25956-17-6	C.I._Food_Red_17	Cc1cc(N=Nc2c3ccc(S(=O)(=O)O{-}.[Na]{+})cc3ccc2O)c(OC)cc1S(=O)(=O)O{-}.[Na]{+}	in vitro CA positive	in vitro CA negative	Nc1c2ccc(S(O)(=O)=O)cc2ccc1O
42397-64-8	1,6-Dinitropyrene	O=N(=O)c1ccc2ccc3c(N(=O)=O)ccc4ccc1c2c34	in vitro CA positive	in vitro CA positive	Nc1ccc2ccc3c(N(=O)=O)ccc4ccc1c2c34
42397-65-9	1,8-Dinitropyrene	O=N(=O)c1ccc2ccc3ccc(N(=O)=O)c4ccc1c2c34	in vitro CA positive	in vitro CA positive	Nc1ccc2ccc3ccc(N(=O)=O)c4ccc1c2c34
62450-06-0	Trp-P-1	Cc1c2c(c(C)c(N)n1)Nc1ccccc-21	in vitro CA positive	in vitro CA positive	Cc1c2c(c(C)c(N)n1)Nc1ccccc-21
62450-07-1	1-Methyl-9H-pyrido(4,3-b)indol-3-amine	Cc1c2c(cc(N)n1)Nc1ccccc-21	in vitro CA positive	in vitro CA positive	Cc1c2c(cc(N)n1)Nc1ccccc-21
7532-20-9	1,3-Dinitropyrene	O=N(=O)c1cc(N(=O)=O)c2ccc3cccc4ccc1c2c34	in vitro CA positive	in vitro CA positive	Nc1cc(N)c2ccc3cccc4ccc1c2c34
3173-72-6	1,5-Naphthylene di-isocyanate	O=C=Nc1cccc2c1cccc2N=C=O	in vitro CA positive	in vitro CA positive	Nc1cccc2c1cccc2N
2783-94-0	FD&C Yellow 6	Oc1ccc2cc(S(=O)(=O)O{-}.[Na]{+})ccc2c1/N=N/c1ccc(S(=O)(=O)O{-}.[Na]{+})cc1	in vitro CA positive	in vitro CA negative	Nc1c2ccc(S(O)(=O)=O)cc2ccc1O
68808-54-8	3-amino-1,4-dimethyl-5h-pyrido[4,3-b]indole acetate; (trp-p-1 acetate)	Cc1c2c(c(C)c(N{+}.O{-}C(C)=O)n1)Nc1ccccc-21	in vitro CA positive	in vitro CA positive	Cc1c2c(c(C)c(N)n1)Nc1ccccc-21
26148-68-5	2-amino-9h-pyrido[2,3-b]indole; a-alpha-c; 2-amino-9h-pyrido(2,3-b)indole	Nc1ccc2c(Nc3ccccc-23)n1	in vitro CA positive	in vitro CA positive	Nc1ccc2c(Nc3ccccc-23)n1
26381-41-9	Basic brown 16	CN{+}(C)(C)(.Cl{-})c1ccc2ccc(O)c(N=Nc3ccc(N)cc3)c2c1	in vitro CA positive	in vitro CA negative	CN{+}(C)(C)c1ccc2ccc(O)c(N)c2c1
59-05-2	methotrexate	CN(Cc1cnc2c(c(N)nc(N)n2)n1)c1ccc(C(=O)NC(CCC(O)=O)C(O)=O)cc1	in vitro CA positive	in vitro CA negative	CN(Cc1cnc2c(c(N)nc(N)n2)n1)c1ccc(C(=O)NC(CCC(O)=O)C(O)=O)cc1; CN(Cc1c(O)nc2c(c(N)nc(N)n2)n1)c1ccc(C(=O)NC(CCC(O)=O)C(O)=O)cc1
915-67-3	fd & c red no. 2; amaranth	Oc1c(S(=O)(=O)O{-}.[Na]{+})cc2cc(S(=O)(=O)O{-}.[Na]{+})ccc2c1N=Nc1ccc(S(=O)(=O)O{-}.[Na]{+})c2ccccc12	in vitro CA positive	in vitro CA negative	Nc1c2ccc(S(O)(=O)=O)cc2cc(S(O)(=O)=O)c1O; Nc1ccc(S(O)(=O)=O)c2ccccc12
85-86-9	2-naphthalenol, 1-  4-(phenylazo)phenyl azo -	Oc1ccc2ccccc2c1N=Nc1ccc(N=Nc2ccccc2)cc1	in vitro CA positive	in vitro CA negative	Nc1c2ccccc2ccc1O
3567-69-9	C.I. Acid Red 14; 1-naphthalenesulfonic acid, 4-hydroxy-3-[(4-sulfo-1-naphthalenyl)azo]-, disodium salt	Oc1c2ccccc2c(S(=O)(=O)O{-}.[Na]{+})cc1N=Nc1ccc(S(=O)(=O)O{-}.[Na]{+})c2ccccc12	in vitro CA negative	in vitro CA negative	Nc1cc(S(O)(=O)=O)c2ccccc2c1O; Nc1ccc(S(O)(=O)=O)c2ccccc12
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	Nc1c(O)ccc2cc(S(O)(=O)=O)cc(S(O)(=O)=O)c12
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 negative	Nc1ccc(N=Nc2ccc(-c3ccc(N=Nc4c(S(O)(=O)=O)cc5cc(S(O)(=O)=O)c(N=Nc6ccccc6)c(O)c5c4N)cc3)cc2)c(N)c1; Nc1ccc(N=Nc2ccc(-c3ccc(N=Nc4c(S(O)(=O)=O)cc5cc(S(O)(=O)=O)c(N=Nc6ccccc6)c(O)c5c4N)cc3)cc2)c(N)c1; Nc1ccc(N=Nc2ccc(-c3ccc(N=Nc4c(S(O)(=O)=O)cc5cc(S(O)(=O)=O)c(N)c(O)c5c4N)cc3)cc2)c(N)c1; Nc1c(S(O)(=O)=O)cc2cc(S(O)(=O)=O)c(N=Nc3ccccc3)c(O)c2c1N; Nc1ccc(-c2ccc(N=Nc3c(S(O)(=O)=O)cc4cc(S(O)(=O)=O)c(N=Nc5ccccc5)c(O)c4c3N)cc2)cc1; Nc1c(S(O)(=O)=O)cc2cc(S(O)(=O)=O)c(N)c(O)c2c1N; Nc1ccc(-c2ccc(N=Nc3c(S(O)(=O)=O)cc4cc(S(O)(=O)=O)c(N)c(O)c4c3N)cc2)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	Nc1c2ccccc2ccc1O