CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles
91-22-5	quinoline	c1cccc2cccnc12	in vitro CA positive	in vitro CA negative	c1cccc2cccnc12; Oc1ccc2c(c1)cccn2; Oc1cccc2cccnc12; Oc1ccnc2ccccc12; Oc1cc2ccccc2nc1; O=n1cccc2ccccc12; Oc1ccc2c(c1)c(O)ccn2; Oc1cccc2c1nccc2O; Oc1cnc2ccccc2c1O
394-69-4	5-fluoroquinoline	Fc1cccc2c1cccn2	in vitro CA positive	in vitro CA negative	Fc1cccc2c1cccn2; Oc1ccc2c(cccn2)c1F; Oc1cc2c(cccn2)c(F)c1; Oc1ccc(F)c2cccnc12; Oc1ccnc2cccc(F)c12; Oc1cc2c(F)cccc2nc1; O=n1cccc2c1cccc2F; Oc1cc2c(cccn2)c(F)c1O; Oc1cc(O)c2c(cccn2)c1F; Oc1ccc2c(c1F)c(O)ccn2; Oc1ccnc2cc(O)cc(F)c12; Oc1ccc(F)c2c1nccc2O; Oc1cnc2cccc(F)c2c1O
148-24-3	oxyquinoline [usan]; 8-quinolinol;	Oc1cccc2cccnc12	in vitro CA positive	in vitro CA negative	Oc1cccc2cccnc12; Oc1ccc(O)c2cccnc12; Oc1ccc2cccnc2c1O; Oc1cc2cccnc2c(O)c1; Oc1cccc2cc(O)cnc12; Oc1cccc2cccn(=O)c12
2508-86-3	4-Aminoquinoline-1-oxide	Nc1ccn(=O)c2ccccc12	in vitro CA positive	in vitro CA negative	Nc1ccn(=O)c2ccccc12; Nc1ccnc2ccccc12; Nc1ccnc2ccc(O)cc12; Nc1ccnc2c1cccc2O; Nc1c2ccccc2ncc1O
8003-22-3	D & C Yellow no. 11	O=C1C(c2ccc3ccccc3n2)C(=O)c2ccccc12	in vitro CA positive	in vitro CA negative	O=C1C(c2ccc3ccccc3n2)C(=O)c2ccccc12; Oc1ccc2c(c1)C(=O)C(c1ccc3ccccc3n1)C2=O; OC1C(c2ccc3ccccc3n2)C(=O)c2ccccc12; Oc1ccc2c(c1)ccc(C1C(=O)c3ccccc3C1=O)n2; Oc1cccc2ccc(C3C(=O)c4ccccc4C3=O)nc12; Oc1cc(C2C(=O)c3ccccc3C2=O)nc2ccccc12; Oc1cc2ccccc2nc1C1C(=O)c2ccccc2C1=O; O=C1C(c2ccc3ccccc3n2=O)C(=O)c2ccccc12; Oc1ccc2c(c1)ccc(C1C(=O)c3ccc(O)cc3C1=O)n2; Oc1cccc2ccc(C3C(=O)c4ccc(O)cc4C3=O)nc12; Oc1ccc2c(c1)C(=O)C(c1cc(O)c3ccccc3n1)C2=O; Oc1ccc2c(c1)C(=O)C(c1c(O)cc3ccccc3n1)C2=O; OC1C(c2cc(O)c3ccccc3n2)C(=O)c2ccccc12; Oc1ccc2c(c1)c(O)cc(C1C(=O)c3ccccc3C1=O)n2; Oc1cccc2c1nc(C1C(=O)c3ccccc3C1=O)cc2O; Oc1c2ccccc2nc(C2C(=O)c3ccccc3C2=O)c1O
56-57-5	4-Nitroquinoline-N-oxide	O=n1ccc(N(=O)=O)c2ccccc12	in vitro CA positive	in vitro CA positive	O=n1ccc(N(=O)=O)c2ccccc12