CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
85-01-8	Phenanthrene	c1cccc2ccc3ccccc3c12	in vitro CA negative	in vitro CA negative	c1cccc2ccc3ccccc3c12; Oc1cccc2c1ccc1ccccc21; Oc1ccc2c(c1)ccc1ccccc21; Oc1cccc2ccc3ccccc3c12; Oc1ccc2ccc3ccccc3c2c1; Oc1cc2ccccc2c2ccccc12
57-97-6	7,12-Dimethylbenz(?)?nthracene	Cc1c2ccccc2c(C)c2ccc3ccccc3c12	in vitro CA positive	in vitro CA positive	Cc1c2ccccc2c(C)c2ccc3ccccc3c12
129-00-0	Pyrene	c1ccc2ccc3cccc4ccc1c2c34	in vitro CA positive	in vitro CA negative	c1ccc2ccc3cccc4ccc1c2c34; c1ccc2ccc3cccc4C5C(c1c2c34)O5; Oc1ccc2ccc3cccc4ccc1c2c34; OC1C(O)c2cccc3ccc4cccc1c4c23
50-32-8	Benzo(a)pyrene	c1cccc2cc3ccc4cccc5ccc(c12)c3c45	in vitro CA positive	in vitro CA positive	C1=CC2C(c3cc4ccc5cccc6ccc(c13)c4c56)O2
189-92-4	Pyrenoline	c1ccc2ccc3cc4cccnc4c4ccc1c2c34	in vitro CA positive	in vitro CA positive	c1ccc2ccc3cc4cccnc4c4C5C(c1c2c34)O5
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
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
67977-01-9	Pyrenoline_4,5-oxide	c1ccc2ccc3c4c2c1C1C(c4cc2cccnc32)O1	in vitro CA positive	in vitro CA positive	c1ccc2ccc3c4c2c1C1C(c4cc2cccnc32)O1
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