cicletanine
  CDK     0223171734
null
 18 20  0  0  0  0  0  0  0  0999 V2000
   -1.7851   -0.7370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851   -1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -1.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016   -1.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -2.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160   -1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016   -2.7984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -2.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851   -3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -1.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871   -2.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871   -4.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -4.4484    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  2  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  4  8  2  0  0  0  0 
  9  5  1  0  0  0  0 
  5 10  2  0  0  0  0 
  6 11  1  0  0  0  0 
  8 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 14 16  2  0  0  0  0 
 15 17  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
M  END
> <ID>
CHEBI:135078

> <NAME>
cicletanine

> <STAR>
2

> <SYNONYM>
cycletanide; cicletanide; (+/-)-Cicletanine

> <FORMULA>
C14H12ClNO2

> <MASS>
261.704

> <MONOISOTOPIC_MASS>
261.05566

> <CHARGE>
0

> <SMILES>
OC1=C2C(C(OC2)C3=CC=C(C=C3)Cl)=CN=C1C

> <INCHI>
InChI=1S/C14H12ClNO2/c1-8-13(17)12-7-18-14(11(12)6-16-8)9-2-4-10(15)5-3-9/h2-6,14,17H,7H2,1H3

> <INCHIKEY>
CVKNDPRBJVBDSS-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
89943-82-8

$$$$