CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
106-46-7	1,4-Dichlorobenzene	Clc1ccc(Cl)cc1	in vitro CA negative	in vitro CA negative	O=C1C=C(Cl)C(=O)C=C1Cl
82-45-1	1-Aminoanthraquinone	Nc1cccc2c1C(=O)c1ccccc1C2=O	in vitro CA negative	in vitro CA positive	Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O
87-86-5	Pentachlorophenol, Technical	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	in vitro CA positive	in vitro CA negative	Oc1c(Cl)c(Cl)c(O)c(Cl)c1O
120-12-7	Anthracene	c1cccc2cc3ccccc3cc12	in vitro CA positive	in vitro CA positive	O=C1c2ccccc2C(=O)c2ccccc12
1570-64-5	4-Chloro-2-methyl-phenol	Cc1cc(Cl)ccc1O	in vitro CA positive	in vitro CA negative	CC1=CC(=O)C=CC1=O
88-60-8	phenol,_2-(1,1-dimethylethyl)-5-methyl-	Cc1ccc(C(C)(C)C)c(O)c1	in vitro CA positive	in vitro CA negative	CC1=CC(=O)C(C(C)(C)C)=CC1=O
88-18-6	2-(1,1-dimethylethyl)phenol	CC(C)(C)c1ccccc1O	in vitro CA positive	in vitro CA positive	CC(C)(C)C1=CC(=O)C=CC1=O
50-07-7	mitomycin	CC1=C(N)C(=O)C2C(COC(N)=O)C3(OC)C4C(CN3C=2C1=O)N4	in vitro CA positive	in vitro CA negative	CC1=C(N)C(=O)C2C(COC(N)=O)C3(OC)C4C(CN3C=2C1=O)N4
63-25-2	carbaryl	CNC(=O)Oc1cccc2ccccc12	in vitro CA positive	in vitro CA positive	O=C1C=CC(=O)c2ccccc12
65-45-2	Salicylamide	NC(=O)c1ccccc1O	in vitro CA positive	in vitro CA negative	NC(=O)C1=CC(=O)C=CC1=O
92-88-6	[1,1'-biphenyl]-4,4'-diol	Oc1ccc(-c2ccc(O)cc2)cc1	in vitro CA positive	in vitro CA negative	Oc1ccc(C2=CC(=O)C(=O)C=C2)cc1
108-39-4	m-Cresol	Cc1cccc(O)c1	in vitro CA positive	in vitro CA negative	CC1=CC(=O)C=CC1=O; CC1=CC=CC(=O)C1=O; CC1=CC(=O)C(=O)C=C1
118-79-6	2,4,6-Tribromophenol	Oc1c(Br)cc(Br)cc1Br	in vitro CA positive	in vitro CA negative	O=C1C=C(Br)C(=O)C(Br)=C1
121-79-9	Propyl Gallate	CCCOC(=O)c1cc(O)c(O)c(O)c1	in vitro CA positive	in vitro CA negative	CCCOC(=O)c1cc(O)c(O)c(O)c1; Oc1cc(C(O)=O)cc(O)c1O
128-95-0	1,4-Diamino-anthraquinone	Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O	in vitro CA positive	in vitro CA positive	Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O
149-91-7	Gallic Acid	Oc1cc(C(O)=O)cc(O)c1O	in vitro CA positive	in vitro CA negative	Oc1cc(C(O)=O)cc(O)c1O
154-23-4	Catechin	OC1Cc2c(cc(O)cc2O)OC1c1ccc(O)c(O)c1	in vitro CA positive	in vitro CA negative	OC1Cc2c(cc(O)cc2O)OC1C1=CC(=O)C(=O)C=C1
637-07-0	Clofibrate	CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1	in vitro CA positive	in vitro CA negative	CCOC(=O)C(C)(C)OC1=CC(=O)C(Cl)=CC1=O
882-09-7	Colfibric_acid	CC(C)(C(O)=O)Oc1ccc(Cl)cc1	in vitro CA positive	in vitro CA negative	CC(C)(C(O)=O)OC1=CC(=O)C(Cl)=CC1=O
1129-41-5	3-Methylphenyl_N-methylcarbamate	Cc1cccc(OC(=O)NC)c1	in vitro CA positive	in vitro CA negative	CC1=CC=CC(=O)C1=O; CC1=CC(=O)C(=O)C=C1
1401-55-4	Tannic_acid	OC1C(COC(=O)c2cc(O)c(O)c(O)c2)OC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1OC(=O)c1cc(O)c(O)c(O)c1	in vitro CA positive	in vitro CA negative	OC1C(COC(=O)c2cc(O)c(O)c(O)c2)OC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1OC(=O)c1cc(O)c(O)c(O)c1; Oc1cc(C(O)=O)cc(O)c1O; OC1C(COC(=O)c2cc(O)c(O)c(O)c2)OC(O)C(O)C1OC(=O)c1cc(O)c(O)c(O)c1; OC1C(COC(=O)c2cc(O)c(O)c(O)c2)OC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O; OCC1C(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C(OC(=O)c2cc(O)c(O)c(O)c2)O1; OC1C(COC(=O)c2cc(O)c(O)c(O)c2)OC(O)C(O)C1O; OCC1C(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)O1; OCC1C(O)C(O)C(O)C(OC(=O)c2cc(O)c(O)c(O)c2)O1; OC1C(C=O)OC(O)C(O)C1OC(=O)c1cc(O)c(O)c(O)c1
7090-25-7	 Nitrosocarbaryl	CN(C(=O)Oc1cccc2ccccc12)N=O	in vitro CA positive	in vitro CA positive	O=C1C=CC(=O)c2ccccc12
58139-35-8	3-Methylphenyl_N-nitroso_N-methylcarbamate	Cc1cccc(OC(=O)N(C)N=O)c1	in vitro CA positive	in vitro CA negative	CC1=CC=CC(=O)C1=O; CC1=CC(=O)C(=O)C=C1
60687-93-6	Lacchaic_acid	CC(=O)NCCc1ccc(O)c(-c2c(O)c(O)c3c(c2O)C(=O)c2c(cc(O)c(C(O)=O)c2C(O)=O)C3=O)c1	in vitro CA positive	in vitro CA negative	CC(=O)NCCc1ccc(O)c(-c2c(O)c(O)c3c(c2O)C(=O)c2c(cc(O)c(C(O)=O)c2C(O)=O)C3=O)c1; CC(=O)NCC(O)c1ccc(O)c(-c2c(O)c(O)c3c(c2O)C(=O)c2c(cc(O)c(C(O)=O)c2C(O)=O)C3=O)c1; CC(=O)NCCc1cc(O)c(O)c(-c2c(O)c(O)c3c(c2O)C(=O)c2c(cc(O)c(C(O)=O)c2C(O)=O)C3=O)c1
84-51-5	2-Ethyl-anthraquinone	CCc1ccc2c(c1)C(=O)c1ccccc1C2=O	in vitro CA positive	in vitro CA negative	CCc1ccc2c(c1)C(=O)c1ccccc1C2=O; OCCc1ccc2c(c1)C(=O)c1ccccc1C2=O; CC(O)c1ccc2c(c1)C(=O)c1ccccc1C2=O; CCc1ccc2c(c1)C(=O)c1cc(O)ccc1C2=O; CCc1ccc2c(c1)C(=O)c1ccc(O)cc1C2=O; CCc1cc2c(cc1O)C(=O)c1ccccc1C2=O; O=CCc1ccc2c(c1)C(=O)c1ccccc1C2=O; CC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O; OCCc1ccc2c(c1)C(=O)c1cc(O)ccc1C2=O; CC(O)c1ccc2c(c1)C(=O)c1cc(O)ccc1C2=O; OCCc1ccc2c(c1)C(=O)c1ccc(O)cc1C2=O; CC(O)c1ccc2c(c1)C(=O)c1ccc(O)cc1C2=O; OCCc1cc2c(cc1O)C(=O)c1ccccc1C2=O; CC(O)c1cc2c(cc1O)C(=O)c1ccccc1C2=O; OC(=O)Cc1ccc2c(c1)C(=O)c1ccccc1C2=O; OCC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O; CC(=O)c1ccc2c(c1)C(=O)c1cc(O)ccc1C2=O; CC(=O)c1ccc2c(c1)C(=O)c1ccc(O)cc1C2=O; CC(=O)c1cc2c(cc1O)C(=O)c1ccccc1C2=O
2581-34-2	4-Nitro-3-cresol	Cc1cc(O)ccc1N(=O)=O	in vitro CA positive	in vitro CA negative	CC1=CC(=O)C(=O)C=C1N(=O)=O; CC1=C(N(=O)=O)C=CC(=O)C1=O
2416-94-6	2,3,6-trimethylphenol	Cc1ccc(C)c(C)c1O	in vitro CA positive	in vitro CA negative	CC1=CC(=O)C(C)=C(C)C1=O
1333-16-0	Bisphenol F (mixed isomers)	Oc1ccccc1Cc1ccc(O)cc1	in vitro CA positive	in vitro CA negative	Oc1ccc(CC2=CC(=O)C=CC2=O)cc1; Oc1ccc(Cc2cc(O)c(O)cc2O)cc1; Oc1ccccc1CC1=CC(=O)C(=O)C=C1; Oc1ccc(CC2=CC=CC(=O)C2=O)cc1
620-92-8	4,4'-Methylenebis(phenol)	Oc1ccc(Cc2ccc(O)cc2)cc1	in vitro CA positive	in vitro CA negative	Oc1ccc(CC2=CC(=O)C(=O)C=C2)cc1
95-95-4	2,4,5-Trichlorophenol	Oc1cc(Cl)c(Cl)cc1Cl	in vitro CA positive	in vitro CA negative	O=C1C=C(Cl)C(=O)C=C1Cl
620-17-7	Phenol, 3-ethyl-	CCc1cccc(O)c1	in vitro CA positive	in vitro CA negative	CCC1=CC(=O)C=CC1=O
80-05-7	4,4'-Isopropylidenediphenol	CC(C)(c1ccc(O)cc1)c1ccc(O)cc1	in vitro CA positive	in vitro CA negative	CC(C)(C1=CC(=O)C(=O)C=C1)c1ccc(O)cc1
89-72-5	O-sec-Butylphenol	CCC(C)c1ccccc1O	in vitro CA positive	in vitro CA negative	CCC(C)C1=CC(=O)C=CC1=O; CCC(C)c1cc(O)c(O)cc1O; CCC(C)C1=CC=CC(=O)C1=O
120-83-2	2,4-Dichlorophenol	Oc1ccc(Cl)cc1Cl	in vitro CA positive	in vitro CA negative	O=C1C=CC(=O)C=C1Cl
99-71-8	Phenol,_4-(1-methylpropyl)-	CCC(C)c1ccc(O)cc1	in vitro CA positive	in vitro CA negative	CCC(C)C1=CC(=O)C(=O)C=C1
59-92-7	Levodopa	NC(Cc1ccc(O)c(O)c1)C(O)=O	in vitro CA positive	in vitro CA negative	NC(CC1=CC(=O)C(=O)C=C1)C(O)=O
90-43-7	1,1'-biphenyl-2-ol	Oc1ccccc1-c1ccccc1	in vitro CA positive	in vitro CA negative	O=C1C=CC(=O)C=C1c1ccccc1
117-39-5	Quercetin	Oc1ccc(C2=C(O)C(=O)c3c(cc(O)cc3O)O2)cc1O	in vitro CA positive	in vitro CA negative	Oc1cc(O)cc2c1C(=O)C(O)=C(C1=CC(=O)C(=O)C=C1)O2
132-27-4	O-Phenylphenate Sodium	[Na]{+}.O{-}c1ccccc1-c1ccccc1	in vitro CA positive	in vitro CA negative	O=C1C=CC(=O)C=C1c1ccccc1
550-10-7	Hydrocotarnine_hydrochloride	CN1CCc2cc3c(c(OC)c2C1)OCO3	in vitro CA positive	in vitro CA negative	CN1CCc2cc(O)c(O)c(O)c2C1
555-30-6	2-methyl-3-(3,4-dihydroxyphenyl)-L-alanine	CC{P+}(N)(Cc1ccc(O)c(O)c1)C(O)=O	in vitro CA positive	in vitro CA negative	CC(N)(CC1=CC(=O)C(=O)C=C1)C(O)=O; CC(N)CC1=CC(=O)C(=O)C=C1
933-75-5	2,3,6-trichlorophenol	Oc1c(Cl)ccc(Cl)c1Cl	in vitro CA positive	in vitro CA negative	O=C1C=C(Cl)C(=O)C(Cl)=C1Cl
1079-21-6	2,5-Dihydroxybiphenyl	Oc1ccc(O)cc1-c1ccccc1	in vitro CA positive	in vitro CA negative	O=C1C=CC(=O)C=C1c1ccccc1
58-90-2	2,3,4,6-Tetrachlorophenol	Oc1c(Cl)cc(Cl)c(Cl)c1Cl	in vitro CA positive	in vitro CA negative	O=C1C=C(Cl)C(=O)C(Cl)=C1Cl; Oc1cc(Cl)c(O)c(Cl)c1O
117-79-3	2-Aminoanthraquinone	Nc1ccc2c(c1)C(=O)c1ccccc1C2=O	in vitro CA positive	in vitro CA negative	Nc1ccc2c(c1)C(=O)c1ccccc1C2=O; ONc1ccc2c(c1)C(=O)c1ccccc1C2=O; Nc1ccc2c(c1)C(=O)c1cc(O)ccc1C2=O; Nc1ccc2c(c1)C(=O)c1ccc(O)cc1C2=O; Nc1cc2c(cc1O)C(=O)c1ccccc1C2=O
2475-45-8	c.i. disperse blue 1	Nc1ccc(N)c2c1C(=O)c1c(N)ccc(N)c1C2=O	in vitro CA positive	in vitro CA positive	Nc1ccc(N)c2c1C(=O)c1c(N)ccc(N)c1C2=O
87-66-1	pyrogallol (1,2,3-trihydroxybenzene)	Oc1cccc(O)c1O	in vitro CA positive	in vitro CA positive	Oc1cccc(O)c1O
105-11-3	p-quinone dioxime	ON=C1C=CC(=NO)C=C1	in vitro CA positive	in vitro CA positive	O=C1C=CC(=O)C=C1
118-75-2	tetrachloro-1,4-benzoquinone	O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl	in vitro CA positive	in vitro CA positive	O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
68-76-8	triaziquone	O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1	in vitro CA positive	in vitro CA negative	O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
23214-92-8	doxorubicin; adriamycin	CC1C(O)C(N)CC(OC2CC(O)(C(=O)CO)Cc3c2c(O)c2c(c3O)C(=O)c3cccc(OC)c3C2=O)O1	in vitro CA positive	in vitro CA positive	CC1C(O)C(N)CC(OC2CC(O)(C(=O)CO)Cc3c2c(O)c2c(c3O)C(=O)c3cccc(OC)c3C2=O)O1
842-07-9	c.i. solvent yellow 14	Oc1ccc2ccccc2c1N=Nc1ccccc1	in vitro CA negative	in vitro CA positive	O=C1C=Cc2ccccc2C1=O