CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
76-44-8	Heptachlor	ClC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl	in vitro CA negative	in vitro CA positive	ClC1C2C(C3C1C1(Cl)C(Cl)=C(Cl)C3(Cl)C1(Cl)Cl)O2
77-73-6	Dicyclopentadiene	C1C=CC2C1C1CC2C=C1	in vitro CA negative	in vitro CA positive	C1C=CC2C1C1CC2C2C1O2
79-27-6	1,1,2,2-Tetrabromoethane	BrC(Br)C(Br)Br	in vitro CA negative	in vitro CA positive	BrC1C(Br)(Br)O1
85-01-8	Phenanthrene	c1cccc2ccc3ccccc3c12	in vitro CA negative	in vitro CA positive	C1=CC2C(c3ccc4ccccc4c13)O2
87-61-6	1,2,3-Trichlorobenzene	Clc1cccc(Cl)c1Cl	in vitro CA negative	in vitro CA negative	ClC1=CC2C(C(Cl)=C1Cl)O2; ClC1C=CC2C(Cl)(C=1Cl)O2
98-83-9	alpha-Methylstyrene	CC(=C)c1ccccc1	in vitro CA negative	in vitro CA negative	CC1(c2ccccc2)CO1
110-02-1	Thiophene	C1=CC=CS1	in vitro CA negative	in vitro CA negative	C1=CC2C(O2)S1; O=S1C=CC2C1O2; O=C1CC2C(O2)S1
110-83-8	cyclohexene	C1CCCC=C1	in vitro CA negative	in vitro CA positive	C1CCCC2C1O2
127-18-4	Tetrachloroethylene	ClC(Cl)=C(Cl)Cl	in vitro CA negative	in vitro CA negative	ClC1(Cl)C(Cl)(Cl)O1
226-36-8	Dibenz(a,h)acridine	c1cccc2ccc3cc4c5ccccc5ccc4nc3c12	in vitro CA negative	in vitro CA positive	C1=CC2C(c3ccc4cc5c6ccccc6ccc5nc4c13)O2
439-14-5	Diazepam	CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc12	in vitro CA negative	in vitro CA negative	CN1C(=O)CN=C(C2=CC3C(C=C2)O3)c2cc(Cl)ccc12; O=C1CN=C(C2=CC3C(C=C2)O3)c2cc(Cl)ccc2N1
16219-75-3	5-Ethylidene-2-norbornene	CC=C1CC2CC1C=C2	in vitro CA negative	in vitro CA positive	CC=C1CC2CC1C1C2O1
7756-94-7	triisobutylene	CC(=C)CC(C)(C)CC(C)(C)C	in vitro CA negative	in vitro CA negative	CC(C)(C)CC(C)(C)CC1(C)CO1
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=CC4C(C3=N2)O4)c1O
691-37-2	1-Pentene, 4-methyl-	CC(C)CC=C	in vitro CA negative	in vitro CA negative	CC(C)CC1CO1
76-83-5	Chlorotriphenylmethane	ClC(c1ccccc1)(c1ccccc1)c1ccccc1	in vitro CA negative	in vitro CA negative	ClC(C1=CC2C(C=C1)O2)(c1ccccc1)c1ccccc1
57-97-6	7,12-Dimethylbenz(?)?nthracene	Cc1c2ccccc2c(C)c2ccc3ccccc3c12	in vitro CA positive	in vitro CA positive	Cc1c2ccccc2c(C)c2C3C(c4ccccc4-c12)O3
75-35-4	Vinylidene Chloride	C=C(Cl)Cl	in vitro CA positive	in vitro CA positive	ClC1(Cl)CO1
78-43-3	Tris(dichloropropyl)phosphate	O=P(OCC(Cl)CCl)(OCC(Cl)CCl)OCC(Cl)CCl	in vitro CA positive	in vitro CA negative	O=P(OCC(Cl)CCl)(OCC(Cl)CCl)OC1C(Cl)(CCl)O1
91-22-5	quinoline	c1cccc2cccnc12	in vitro CA positive	in vitro CA positive	C1=CC2C(c3cccnc13)O2
92-52-4	Biphenyl	c1ccccc1-c1ccccc1	in vitro CA positive	in vitro CA negative	C1=CC2C(C=C1c1ccccc1)O2
94-59-7	Safrole	C=CCc1ccc2c(c1)OCO2	in vitro CA positive	in vitro CA positive	C1C(Cc2ccc3c(c2)OCO3)O1
95-50-1	1,2-Dichlorobenzene	Clc1ccccc1Cl	in vitro CA positive	in vitro CA negative	ClC1C=CC2C(C=1Cl)O2; ClC1=CC2C(C=C1Cl)O2
100-42-5	Styrene	C=Cc1ccccc1	in vitro CA positive	in vitro CA positive	C1C(c2ccccc2)O1
120-12-7	Anthracene	c1cccc2cc3ccccc3cc12	in vitro CA positive	in vitro CA positive	C1=CC2C(c3cc4ccccc4cc13)O2
126-98-7	Methacrylonitrile	CC(=C)C#N	in vitro CA positive	in vitro CA negative	CC1(C#N)CO1
129-00-0	Pyrene	c1ccc2ccc3cccc4ccc1c2c34	in vitro CA positive	in vitro CA negative	c1ccc2ccc3cccc4C5C(c1c2c34)O5
224-42-0	Dibenz(a,j)acridine	c1cccc2ccc3c(cc4c5ccccc5ccc4n3)c12	in vitro CA positive	in vitro CA positive	C1=CC2C(c3ccc4c(cc5c6ccccc6ccc5n4)c13)O2
224-53-3	Dibenz(c,h)acridine	c1cccc2ccc3cc4ccc5ccccc5c4nc3c12	in vitro CA positive	in vitro CA positive	C1=CC2C(c3ccc4cc5ccc6ccccc6c5nc4c13)O2
584-79-2	Allethrin	CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C	in vitro CA positive	in vitro CA positive	CC(C)=CC1C(C(=O)OC2CC(=O)C(CC3CO3)=C2C)C1(C)C
956-90-1	Phencyclidine_hydrochloride	C1CCCCC1(c1ccccc1)N1CCCCC1	in vitro CA positive	in vitro CA negative	C1CCCCC1(C1=CC2C(C=C1)O2)N1CCCCC1
2216-69-5	1-Methoxynaphthalene	COc1cccc2ccccc12	in vitro CA positive	in vitro CA negative	COc1cccc2C3C(C=Cc12)O3
3048-65-5	1H-Indene, 3a,4,7,7a-tetrahydro-	C1C=CCC2CC=CC12	in vitro CA positive	in vitro CA positive	C1C=CCC2CC3C(C12)O3
106-37-6	p-Dibromobenzene	Brc1ccc(Br)cc1	in vitro CA positive	in vitro CA negative	BrC1=CC=C(Br)C2C1O2
2768-02-7	Silane, ethenyltrimethoxy-	CO[Si](C=C)(OC)OC	in vitro CA positive	in vitro CA negative	CO[Si](C1CO1)(OC)OC
2778-42-9	1,3-Bis(1-isocyanato-1-methylethyl)benzene	CC(C)(c1cccc(C(C)(C)N=C=O)c1)N=C=O	in vitro CA negative	in vitro CA negative	CC(C)(N)C1=CC2C(C(C(C)(C)N)=C1)O2
79-01-6	Trichloroethylene	ClC=C(Cl)Cl	in vitro CA negative	in vitro CA positive	ClC1C(Cl)(Cl)O1
51-79-6	Ethyl carbamate	CCOC(N)=O	in vitro CA negative	in vitro CA negative	NC(=O)OC1CO1
50-32-8	Benzo(a)pyrene	c1cccc2cc3ccc4cccc5ccc(c12)c3c45	in vitro CA positive	in vitro CA positive	C1=CC2C(c3cc4ccc5cccc6ccc(c13)c4c56)O2
91-64-5	2h-1-benzopyran-2-one	O=C1C=Cc2ccccc2O1	in vitro CA positive	in vitro CA positive	O=C1C2C(c3ccccc3O1)O2
394-69-4	5-fluoroquinoline	Fc1cccc2c1cccn2	in vitro CA positive	in vitro CA positive	OC1C2C(Nc3cccc(F)c13)O2
91-20-3	Naphthalene	c1cccc2ccccc12	in vitro CA positive	in vitro CA positive	C1=CC2C(c3ccccc13)O2
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(=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)cc4C4C3(S(O)(=O)=O)O4)c(OC)c2)ccc1NN=C1C(=O)c2c(N)cc(S(O)(=O)=O)cc2C(O)C1(O)S(O)(=O)=O
52918-63-5	Deltamethrin	CC1(C)C{P-}(/C=C(/Br)Br)C{P-}1C(=O)OC{P+}(C#N)c1cccc(Oc2ccccc2)c1	in vitro CA negative	in vitro CA negative	CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1C1C(Br)(Br)O1
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=CC4C(C3=N2)O4)c1
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=CC4(Cl)C(C3=N2)O4)c(O)c(C(C)(C)C)c1; Cc1cc(N2N=C3C=C(Cl)C4C(C3=N2)O4)c(O)c(C(C)(C)C)c1
29171-20-8	Dehydrolinalool	CC(C)=CCCC(C)(O)C#C	in vitro CA negative	in vitro CA negative	CC1(C)C(CCC(C)(O)C#C)O1
78-70-6	Linalool	CC(C)=CCCC(C)(O)C=C	in vitro CA negative	in vitro CA negative	CC1(C)C(CCC(C)(O)C=C)O1
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 positive	CC1=C(N)C(=O)C2C(COC(N)=O)C3(OC)C4C(CN3C=2C1=O)N4
52-24-4	Tris(1-Aziridinyl)Phosphine Sulfide	S=P(N1CC1)(N1CC1)N1CC1	in vitro CA positive	in vitro CA positive	S=P(N1CC1)(N1CC1)N1CC1
54-31-9	Furosemide	NS(=O)(=O)c1cc(C(O)=O)c(NCC2=CC=CO2)cc1Cl	in vitro CA positive	in vitro CA negative	NS(=O)(=O)c1cc(C(O)=O)c(NCC2=CC3C(O2)O3)cc1Cl
62-73-7	Dichlorvos	COP(=O)(OC)OC=C(Cl)Cl	in vitro CA positive	in vitro CA negative	COP(=O)(OC)OC1C(Cl)(Cl)O1; COP(O)(=O)OC1C(Cl)(Cl)O1
79-06-1	2-propenamide;_Acrylamide	C=CC(N)=O	in vitro CA positive	in vitro CA positive	NC(=O)C1CO1
87-68-3	Hexachloro-1,3-Butadiene	ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl	in vitro CA positive	in vitro CA negative	ClC(Cl)=C(Cl)C1(Cl)C(Cl)(Cl)O1
96-09-3	Styrene Oxide	C1C(c2ccccc2)O1	in vitro CA positive	in vitro CA positive	C1C(c2ccccc2)O1
96-13-9	2,3-Dibromo-1-Propanol	OCC(Br)CBr	in vitro CA positive	in vitro CA positive	BrCC1CO1
97-53-0	1-Allyl-3-Methoxy-4-Hydroxybenzene	COc1cc(CC=C)ccc1O	in vitro CA positive	in vitro CA negative	COc1cc(CC2CO2)ccc1O
100-69-6	pyridine, 2-ethenyl-	C=Cc1ccccn1	in vitro CA positive	in vitro CA negative	C1C(c2ccccn2)O1
106-89-8	(chloromethyl)oxirane	ClCC1CO1	in vitro CA positive	in vitro CA positive	ClCC1CO1
107-13-1	2-propenenitrile	C=CC#N	in vitro CA positive	in vitro CA positive	N#CC1CO1
109-64-8	1,3-Dibromopropane	BrCCCBr	in vitro CA positive	in vitro CA positive	BrCC1CO1
109-70-6	1-bromo-3-chloropropane;_Propane,_1-bromo-3-chloro-	ClCCCBr	in vitro CA positive	in vitro CA positive	ClCC1CO1
122-60-1	Phenyl glycidyl ether	C(C1CO1)Oc1ccccc1	in vitro CA positive	in vitro CA positive	C(C1CO1)Oc1ccccc1
189-92-4	Pyrenoline	c1ccc2ccc3cc4cccnc4c4ccc1c2c34	in vitro CA positive	in vitro CA positive	OC1C2C(Nc3c1cc1ccc4cccc5ccc3c1c45)O2
230-27-3	alpha-Naphthoquinoline	c1cccc2ccc3cccnc3c12	in vitro CA positive	in vitro CA positive	C1=CC2C(c3ccc4cccnc4c13)O2
542-75-6	1,3-Dichloropropene	ClCC=CCl	in vitro CA positive	in vitro CA positive	ClCC1C(Cl)O1
616-23-9	2,3-dichloro-1-propanol	OCC(Cl)CCl	in vitro CA positive	in vitro CA negative	OC1C(Cl)(CCl)O1
1024-57-3	heptachlor_epoxide	ClC1C2C(C3C1C1(Cl)C(Cl)=C(Cl)C3(Cl)C1(Cl)Cl)O2	in vitro CA positive	in vitro CA positive	ClC1C2C(C3C1C1(Cl)C(Cl)=C(Cl)C3(Cl)C1(Cl)Cl)O2
2451-62-9	Tris_(2,3-epoxypropyl)_isocyanurate	O=C1N(CC2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1	in vitro CA positive	in vitro CA positive	O=C1N(CC2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1
42397-64-8	1,6-Dinitropyrene	O=N(=O)c1ccc2ccc3c(N(=O)=O)ccc4ccc1c2c34	in vitro CA positive	in vitro CA negative	O=N(=O)c1ccc2ccc3c(N(=O)=O)ccc4C5C(c1c2c34)O5
42397-65-9	1,8-Dinitropyrene	O=N(=O)c1ccc2ccc3ccc(N(=O)=O)c4ccc1c2c34	in vitro CA positive	in vitro CA negative	O=N(=O)c1ccc2ccc3ccc(N(=O)=O)c4C5C(c1c2c34)O5; O=N(=O)c1ccc2C3C(c4ccc(N(=O)=O)c5ccc1c2c45)O3
67977-01-9	Pyrenoline_4,5-oxide	c1ccc2ccc3c4c2c1C1C(c4cc2cccnc32)O1	in vitro CA positive	in vitro CA positive	OC1C2C(Nc3c1cc1C4C(c5cccc6ccc3c1c56)O4)O2
91-76-9	1,3,5-triazine-2,4-diamine,_6-phenyl-	Nc1nc(-c2ccccc2)nc(N)n1	in vitro CA positive	in vitro CA negative	Nc1nc(C2=CC3C(C=C2)O3)nc(N)n1
7532-20-9	1,3-Dinitropyrene	O=N(=O)c1cc(N(=O)=O)c2ccc3cccc4ccc1c2c34	in vitro CA positive	in vitro CA negative	O=N(=O)c1cc(N(=O)=O)c2ccc3cccc4C5C(c1c2c34)O5
67730-11-4	2-amino-6-methyldipyrido(1,2-a:3',2'-d)imidazole; GLU-P-1	CC1=CC=CN2C1=Nc1ccc(N)nc21	in vitro CA positive	in vitro CA negative	CC12C(C=CN3C1=Nc1ccc(N)nc31)O2; CC12C(C=CN3C1=Nc1ccc(N=O)nc31)O2
78-87-5	1,2-Dichloropropane	CC(Cl)CCl	in vitro CA positive	in vitro CA positive	ClCC1(Cl)CO1
85-02-9	Benzo(f)quinoline; 5,6-Benzoquinoline	c1cccc2ccc3c(cccn3)c12	in vitro CA positive	in vitro CA positive	C1=CC2C(c3ccc4c(cccn4)c13)O2
106-93-4	1,2-Dibromoethane	BrCCBr	in vitro CA positive	in vitro CA positive	BrC1CO1
96-18-4	1,2,3-Trichloropropane	ClCC(Cl)CCl	in vitro CA positive	in vitro CA positive	ClCC1(Cl)C(Cl)O1
3688-53-7	2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide; Furylfuramide	NC(=O)/C(=C/C1=CC=C(N(=O)=O)O1)C1=CC=CO1	in vitro CA positive	in vitro CA negative	NC(=O)C(=CC1=CC=C(N(=O)=O)O1)C1=CC2C(O1)O2; NC1=CC=C(C=C(C2=CC3C(O2)O3)C(N)=O)O1
68586-19-6	Dicyclopentenyloxyethylmethacrylate	CC(=C)C(=O)OCC(OC1CCCC=1)O/C1CCC\C=1	in vitro CA positive	in vitro CA negative	CC(=C)C(=O)OCC(OC1CCCC=1)OC12CCCC1O2; CC(=C)C(=O)OCC(OC1(O)CCCC1O)OC12CCCC1O2
75-56-9	propylene oxide	CC1CO1	in vitro CA positive	in vitro CA positive	CC1CO1
106-92-3	Allyl glycidyl ether	C=CCOCC1CO1	in vitro CA positive	in vitro CA positive	C=CCOCC1CO1
101-90-6	Diglycidyl resorcinol ether	C(C1CO1)Oc1cccc(OCC2CO2)c1	in vitro CA positive	in vitro CA positive	C(C1CO1)Oc1cccc(OCC2CO2)c1
106-88-7	1-Butene oxide	CCC1CO1	in vitro CA positive	in vitro CA positive	CCC1CO1
5694-00-8	glycidamide; oxirane-2-carboxamide	NC(=O)C1CO1	in vitro CA positive	in vitro CA positive	NC(=O)C1CO1
556-52-5	Glycidol	OCC1CO1	in vitro CA positive	in vitro CA positive	OCC1CO1
298-81-7	8-methoxypsoralen	COc1c2c(cc3C=CC(=O)Oc13)C=CO2	in vitro CA positive	in vitro CA negative	COc1c2c(cc3C=CC(=O)Oc13)C1C(O2)O1
100-63-0	phenylhydrazine	NNc1ccccc1	in vitro CA positive	in vitro CA negative	C1=CC=CC2C1O2
68-76-8	triaziquone	O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1	in vitro CA positive	in vitro CA positive	O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
107-02-8	Acrolein	C=CC=O	in vitro CA positive	in vitro CA positive	O=CC1CO1
1321-74-0	Benzene,_diethenyl-	C=Cc1ccccc1C=C	in vitro CA negative	in vitro CA negative	C=Cc1ccccc1C1CO1; OCC(O)c1ccccc1C1CO1
156-59-2	cis-1,2-Dichloroethylene	Cl/C=C\Cl	in vitro CA negative	in vitro CA negative	ClC1C(Cl)O1
106-91-2	Glycidyl methacrylate	CC(=C)C(=O)OCC1CO1	in vitro CA positive	in vitro CA positive	CC(=C)C(=O)OCC1CO1