CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
108-65-6	1-methoxy-2-propanol,_acetate	CC(COC)OC(C)=O	in vitro CA negative	in vitro CA negative	CC(COC)OC(C)=O; CC(CO)OC(C)=O; CC(C=O)OC(C)=O; CC(C(O)=O)OC(C)=O
102-76-1	lyceryl triacetate (triacetin)	CC(=O)OCC(COC(C)=O)OC(C)=O	in vitro CA positive	in vitro CA positive	CC(=O)OCC(O)CO
26630-87-5	Disperse Red 206	CC(=O)OCCN(CCOC(C)=O)c1ccc(N=NC2=Nc3ccc(Cl)cc3S2)c(NC(=O)c2ccccc2)c1	in vitro CA positive	in vitro CA negative	CC(=O)OCCN(CCOC(C)=O)c1ccc(N=NC2=Nc3ccc(Cl)cc3S2)c(NC(=O)c2ccccc2)c1; CC(=O)OCCN(CCO)c1ccc(N=NC2=Nc3ccc(Cl)cc3S2)c(NC(=O)c2ccccc2)c1; CC(=O)OCCN(CCOC(C)=O)c1ccc(N)c(NC(=O)c2ccccc2)c1; CC(=O)OCCN(CCOC(C)=O)c1ccc(N=NC2=Nc3ccc(Cl)c(O)c3S2)c(NC(=O)c2ccccc2)c1; CC(=O)OCCN(CCOC(C)=O)c1ccc(N=NC2=Nc3cc(O)c(Cl)cc3S2)c(NC(=O)c2ccccc2)c1; CC(=O)OCCN(CCOC(C)=O)c1ccc(N=NC2=Nc3c(cc(Cl)cc3O)S2)c(NC(=O)c2ccccc2)c1; CC(=O)OCCN(CCO)c1ccc(N)c(NC(=O)c2ccccc2)c1; CC(=O)OCCN(CCO)c1ccc(N=NC2=Nc3ccc(Cl)c(O)c3S2)c(NC(=O)c2ccccc2)c1; CC(=O)OCCN(CCO)c1ccc(N=NC2=Nc3cc(O)c(Cl)cc3S2)c(NC(=O)c2ccccc2)c1; CC(=O)OCCN(CCO)c1ccc(N=NC2=Nc3c(cc(Cl)cc3O)S2)c(NC(=O)c2ccccc2)c1; CC(=O)OCCN(CCOC(C)=O)c1cc(NC(=O)c2ccccc2)c(N)cc1O; CC(=O)OCCN(CCOC(C)=O)c1ccc(N=NC2=Nc3c(cc(Cl)c(O)c3O)S2)c(NC(=O)c2ccccc2)c1; CC(=O)OCCN(CCOC(C)=O)c1ccc(N=NC2=Nc3c(O)cc(Cl)c(O)c3S2)c(NC(=O)c2ccccc2)c1
50-78-2	Acetylsalicylic Acid	CC(=O)Oc1ccccc1C(O)=O	in vitro CA positive	in vitro CA negative	CC(=O)Oc1ccccc1C(O)=O
592-62-1	(methyl-onn-azoxy)methyl_acetate	CC(=O)OCN=N(C)=O	in vitro CA positive	in vitro CA negative	CC(=O)OCN=N(C)=O; CC(=O)OCN=NC
2068-78-2	Vincristine sulfate	CCC{P+}1(O)CC{P+}2CC{P-}(c3cc4c(cc3OC)N(C=O)C{P+}3C{P+}44CCN5CC=CC{P+}(CC)(C{P-}45)C{P-}(OC(C)=O)C{P-}3(O)C(=O)OC)(C(=O)OC)C3=C(CCN{P+}(C1)C2)c1ccccc1N3_OS(O)(=O)=O	in vitro CA positive	in vitro CA negative	CCC{P+}1(O)CC{P+}2CC{P-}(c3cc4c(cc3OC)N(C=O)C{P+}3C{P+}44CCN5CC=CC{P+}(CC)(C{P-}45)C{P-}(OC(C)=O)C{P-}3(O)C(=O)OC)(C(=O)OC)C3=C(CCN{P+}(C1)C2)c1ccccc1N3; CCC{P+}1(O)CC{P+}2CC{P-}(c3cc4c(cc3OC)N(C=O)C{P+}3C{P+}44CCN5CC=CC{P+}(CC)(C{P-}45)C{P-}(OC(C)=O)C{P-}3(O)C(=O)OC)(C(=O)OC)C3=C(CCN{P+}(C1)C2)c1ccccc1N3; CCC1(O)CC2CC(c3cc4c(cc3OC)N(C=O)C3C44CCN5CC=CC(CC)(C45)C(OC(C)=O)C3(O)C(=O)OC)(C(=O)OC)C3=C(CCN(C1)C2)c1cc(O)ccc1N3; CCC1(O)CC2CC(c3cc4c(cc3OC)N(C=O)C3C44CCN5CC=CC(CC)(C45)C(OC(C)=O)C3(O)C(=O)OC)(C(O)=O)C3=C(CCN(C1)C2)c1ccccc1N3; CCC1(O)CC2CC(c3cc4c(cc3OC)N(C=O)C3C44CCN5CC=CC(CC)(C45)C(OC(C)=O)C3(O)C(O)=O)(C(=O)OC)C3=C(CCN(C1)C2)c1ccccc1N3; CCC1(O)CC2CC(c3cc4c(cc3OC)N(C=O)C3C44CCN5CC=CC(CC)(C45)C(OC(C)=O)C3(O)C(=O)OC)(C(=O)OC)C3=C(CCN(C1)C2)c1ccc(O)cc1N3; CCC1(O)CC2CC(c3cc4c(cc3OC)N(C=O)C3C44CCN5CC=CC(CC)(C45)C(OC(C)=O)C3(O)C(=O)OC)(C(=O)OC)C3=C(CCN(=O)(C1)C2)c1ccccc1N3; CCC1(O)CC2CC(c3cc4c(cc3OC)N(C=O)C3C44CCN5(=O)CC=CC(CC)(C45)C(OC(C)=O)C3(O)C(=O)OC)(C(=O)OC)C3=C(CCN(C1)C2)c1ccccc1N3; CCC1(O)CC2CC(c3cc4c(cc3OC)N(C=O)C3C44CCN5CC=CC(CC)(C45)C(OC(C)=O)C3(O)C(=O)OC)(C(O)=O)C3=C(CCN(C1)C2)c1cc(O)ccc1N3; CCC1(O)CC2CC(c3cc4c(cc3OC)N(C=O)C3C44CCN5CC=CC(CC)(C45)C(OC(C)=O)C3(O)C(O)=O)(C(=O)OC)C3=C(CCN(C1)C2)c1cc(O)ccc1N3; CCC1(O)CC2CC(c3cc4c(cc3OC)N(C=O)C3C44CCN5CC=CC(CC)(C45)C(OC(C)=O)C3(O)C(O)=O)(C(O)=O)C3=C(CCN(C1)C2)c1ccccc1N3; CCC1(O)CC2CC(c3cc4c(cc3OC)N(C=O)C3C44CCN5CC=CC(CC)(C45)C(OC(C)=O)C3(O)C(=O)OC)(C(O)=O)C3=C(CCN(C1)C2)c1ccc(O)cc1N3; CCC1(O)CC2CC(c3cc4c(cc3OC)N(C=O)C3C44CCN5CC=CC(CC)(C45)C(OC(C)=O)C3(O)C(O)=O)(C(=O)OC)C3=C(CCN(C1)C2)c1ccc(O)cc1N3; CCC1(O)CC2CC(c3cc4c(cc3OC)N(C=O)C3C44CCN5CC=CC(CC)(C45)C(OC(C)=O)C3(O)C(=O)OC)(C(=O)OC)C3=C(CCN(C1)C2)c1ccccc1N3
56986-35-7	1-Butanol,_1-(butylnitrosoamino)-,_acetate_(ester)	CCCCN(C(CCC)OC(C)=O)N=O	in vitro CA positive	in vitro CA negative	CCCCN(C(CCC)OC(C)=O)N=O; CCCC(N(C(O)CCC)N=O)OC(C)=O; CCCCN(C(CCCO)OC(C)=O)N=O; CCCC(N(CCCCO)N=O)OC(C)=O; CCCC(N=NO)OC(C)=O; CCCCN(C(CCC=O)OC(C)=O)N=O; CCCC(N(CCCC=O)N=O)OC(C)=O; CC(=O)OC(CCCO)N=NO; CCCCN(C(CCC(O)=O)OC(C)=O)N=O; CCCC(N(CCCC(O)=O)N=O)OC(C)=O
56986-37-9	N-sec-Butyl-N-(acetoxymethyl)nitrosamine	CCC(C)N(COC(C)=O)N=O	in vitro CA positive	in vitro CA negative	CCC(C)N(COC(C)=O)N=O
1466-82-6	Aspirin anhydride	CC(=O)Oc1ccccc1C(=O)OC(=O)c1ccccc1OC(C)=O	in vitro CA positive	in vitro CA negative	CC(=O)Oc1ccccc1C(=O)OC(=O)c1ccccc1OC(C)=O; CC(=O)Oc1ccccc1C(O)=O; CC(=O)Oc1ccccc1C(=O)OC(=O)c1ccccc1O