CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
91-64-5	2h-1-benzopyran-2-one	O=C1C=Cc2ccccc2O1	in vitro CA positive	in vitro CA negative	O=C1C=Cc2ccccc2O1; Oc1ccc2C=CC(=O)Oc2c1
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)C=CO2; COc1c2c(cc3C=CC(=O)Oc13)C1C(O2)O1; Oc1c2c(cc3C=CC(=O)Oc13)C=CO2; COc1c2c(cc3C=CC(=O)Oc13)C(O)C(O)O2; COc1c2c(cc3C=CC(=O)Oc13)C(=O)C(O)O2
123577-49-1	4-Hydroxymethyl-4',5'-benzopsoralen	OCC1=CC(=O)Oc2cc3c(cc12)-c1ccccc1O3	in vitro CA positive	in vitro CA negative	OCC1=CC(=O)Oc2cc3c(cc12)-c1ccccc1O3; OCC1=CC(=O)Oc2cc3c(cc12)-c1ccc(O)cc1O3