CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
87-29-6	Cinnamyl Anthranilate	Nc1ccccc1C(=O)OCC=Cc1ccccc1	in vitro CA negative	in vitro CA negative	O=CC=Cc1ccccc1
2608-48-2	5-(4-nitrophenyl)-2,4-pentadienal; 5-(4-nitrophenyl)-2,4-pentadien-1-al (nppd); 5-(4-nitrophenyl)-2,4-pentadien-1-al	O=CC=CC=Cc1ccc(N(=O)=O)cc1	in vitro CA negative	in vitro CA positive	O=CC=CC=Cc1ccc(N(=O)=O)cc1
29171-20-8	Dehydrolinalool	CC(C)=CCCC(C)(O)C#C	in vitro CA negative	in vitro CA negative	CC(=CCCC(C)(O)C#C)C=O
78-70-6	Linalool	CC(C)=CCCC(C)(O)C=C	in vitro CA negative	in vitro CA negative	CC(=CCCC(C)(O)C=C)C=O
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(NCC(=O)C=CC=O)cc1Cl
104-55-2	cinnamaldehyde;_2-Propenal,_3-phenyl-	O=CC=Cc1ccccc1	in vitro CA positive	in vitro CA negative	O=CC=Cc1ccccc1
57-06-7	Allyl isothiocyanate	C=CCN=C=S	in vitro CA positive	in vitro CA positive	C=CC=O
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)C(=O)C=CC=O; OC(=O)C(=CC1=CC=C(N(=O)=O)O1)C(=O)C=CC=O
96-05-9	2-propenoic acid, 2-methyl-, 2-propen-1-yl ester	CC(=C)C(=O)OCC=C	in vitro CA positive	in vitro CA positive	C=CC=O
77439-76-0	3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone	OC1C(C(Cl)Cl)=C(Cl)C(=O)O1	in vitro CA positive	in vitro CA negative	OC(=O)C(Cl)=C(C=O)C(Cl)Cl; OC(=O)C(Cl)=C(CCl)C=O
107-02-8	Acrolein	C=CC=O	in vitro CA positive	in vitro CA positive	C=CC=O
4170-30-3	Crotonaldehyde	CC=CC=O	in vitro CA positive	in vitro CA positive	CC=CC=O
497-03-0	2-Methylcrotonaldehyde	CC=C(C)C=O	in vitro CA positive	in vitro CA negative	CC=C(C)C=O