CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles	Reference 
57-97-6	7,12-Dimethylbenz(?)?nthracene	Cc1c2ccccc2c(C)c2ccc3ccccc3c12	in vitro CA positive	in vitro CA positive	Cc1c2ccccc2c(C)c2ccc3ccccc3c12; Cc1c2ccccc2c(CO)c2ccc3ccccc3c12; Cc1c2ccccc2c(CO)c2c1ccc1ccccc21; Cc1c2ccccc2c(C)c2cc(O)c3ccccc3c12; Cc1c2ccccc2c(C)c2c1c1ccccc1cc2O; Cc1c2ccccc2c(C=O)c2c1ccc1ccccc21; Cc1c2ccccc2c(C(O)=O)c2c1ccc1ccccc21	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
50-32-8	Benzo(a)pyrene	c1cccc2cc3ccc4cccc5ccc(c12)c3c45	in vitro CA positive	in vitro CA positive	C1=CC2C(c3cc4ccc5cccc6ccc(c13)c4c56)O2; C1=CC2C(c3c1cc1ccc4cccc5ccc3c1c45)O2; Oc1c2ccccc2c2ccc3cccc4ccc1c2c34; Oc1ccc2ccc3c4ccccc4cc4ccc1c2c34; Oc1ccc2ccc3cc4ccccc4c4ccc1c2c34; Oc1cccc2c1cc1ccc3cccc4ccc2c1c34; OC1C=Cc2c3ccc4cccc5ccc(cc2C1O)c3c45; Oc1ccc2c(c1)cc1ccc3cccc4ccc2c1c34; Oc1cccc2cc3ccc4cccc5ccc(c12)c3c45; OC1C=Cc2cc3ccc4cccc5ccc(c2C1O)c3c45; Oc1ccc2cc3ccc4cccc5ccc(c2c1)c3c45	Deng, Cz., Fons, Mp., Rosenblatt, J., El-Zein, Ra., Abdel-Rahman, Sz., and Albrecht, T.; Nickel Potentiates The Genotoxic Effect of Benzo[A]Pyrene in Chinese Hamster Lung V-79 Cells; Environmental And Molecular Mutagenesis 47(3):150-161, 2006
189-92-4	Pyrenoline	c1ccc2ccc3cc4cccnc4c4ccc1c2c34	in vitro CA positive	in vitro CA positive	c1ccc2ccc3cc4cccnc4c4C5C(c1c2c34)O5; c1ccc2ccc3c4c2c1C1C(c4cc2cccnc32)O1; Oc1ccc2ccc3c4c2c1ccc4cc1cccnc31; Oc1ccc2ccc3cc4cccnc4c4ccc1c2c34; Oc1ccnc2c1cc1ccc3cccc4ccc2c1c34; OC1C2C(Nc3c1cc1ccc4cccc5ccc3c1c45)O2; Oc1cc2cc3ccc4cccc5ccc(c2nc1)c3c45; O=n1cccc2cc3ccc4cccc5ccc(c12)c3c45; OC1C(O)c2cccc3ccc4cc5cccnc5c1c4c23; OC1C(O)c2cccc3ccc4c(c1cc1cccnc41)c23; Oc1ccnc2c1cc1ccc3cccc4C5C(c2c1c34)O5; Oc1ccnc2c1cc1C3C(c4cccc5ccc2c1c45)O3; Oc1ccc2ccc3c4c2c1ccc4cc1c3nccc1O; Oc1ccc2ccc3cc4c(O)ccnc4c4ccc1c2c34; OC1C(O)C(O)c2cc3ccc4cccc5ccc(c2N1)c3c45; OC1C(O)C(=O)c2cc3ccc4cccc5ccc(c2N1)c3c45	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
42397-64-8	1,6-Dinitropyrene	O=N(=O)c1ccc2ccc3c(N(=O)=O)ccc4ccc1c2c34	in vitro CA positive	in vitro CA positive	O=N(=O)c1ccc2ccc3c(N(=O)=O)ccc4ccc1c2c34; O=N(=O)c1ccc2ccc3c(N(=O)=O)ccc4C5C(c1c2c34)O5; Nc1ccc2ccc3c(N(=O)=O)ccc4ccc1c2c34; OC1C(O)c2ccc(N(=O)=O)c3ccc4ccc(N(=O)=O)c1c4c23; Nc1c2ccc3ccc(N(=O)=O)c4ccc(cc1O)c2c34; ONc1ccc2ccc3c(N(=O)=O)ccc4ccc1c2c34; O=Nc1ccc2ccc3c(N(=O)=O)ccc4ccc1c2c34	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
42397-65-9	1,8-Dinitropyrene	O=N(=O)c1ccc2ccc3ccc(N(=O)=O)c4ccc1c2c34	in vitro CA positive	in vitro CA positive	O=N(=O)c1ccc2ccc3ccc(N(=O)=O)c4ccc1c2c34; O=N(=O)c1ccc2ccc3ccc(N(=O)=O)c4C5C(c1c2c34)O5; O=N(=O)c1ccc2C3C(c4ccc(N(=O)=O)c5ccc1c2c45)O3; Nc1ccc2ccc3ccc(N(=O)=O)c4ccc1c2c34; OC1C(O)c2c(N(=O)=O)ccc3ccc4ccc(N(=O)=O)c1c4c23; OC1C(O)c2ccc(N(=O)=O)c3ccc4c(N(=O)=O)ccc1c4c23; Nc1c2ccc3c(N(=O)=O)ccc4ccc(cc1O)c2c34; ONc1ccc2ccc3ccc(N(=O)=O)c4ccc1c2c34	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
67977-01-9	Pyrenoline_4,5-oxide	c1ccc2ccc3c4c2c1C1C(c4cc2cccnc32)O1	in vitro CA positive	in vitro CA positive	c1ccc2ccc3c4c2c1C1C(c4cc2cccnc32)O1; OC1C(O)c2cccc3ccc4c(c1cc1cccnc41)c23; OC1C2C(Nc3c1cc1C4C(c5cccc6ccc3c1c56)O4)O2; OC1C2C(Nc3c1cc1C(O)C(O)c4cccc5ccc3c1c45)O2; OC1C(O)C(O)c2cc3C4C(c5cccc6ccc(c2N1)c3c56)O4; OC1C(O)C(O)c2cc3C(O)C(O)c4cccc5ccc(c2N1)c3c45	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
7532-20-9	1,3-Dinitropyrene	O=N(=O)c1cc(N(=O)=O)c2ccc3cccc4ccc1c2c34	in vitro CA positive	in vitro CA positive	O=N(=O)c1cc(N(=O)=O)c2ccc3cccc4ccc1c2c34; O=N(=O)c1cc(N(=O)=O)c2ccc3cccc4C5C(c1c2c34)O5; Nc1cc(N(=O)=O)c2ccc3cccc4ccc1c2c34; Oc1ccc2ccc3c(N(=O)=O)cc(N(=O)=O)c4ccc1c2c34; OC1C(O)c2cccc3ccc4c(N(=O)=O)cc(N(=O)=O)c1c4c23; Nc1c2ccc3cccc4ccc(c2c34)c(N(=O)=O)c1O; ONc1cc(N(=O)=O)c2ccc3cccc4ccc1c2c34	Danish EPA Inventory, Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test In Vitro, Revised Edition. Life-Science Information Center; Tokyo, Japan.