iobenguane (131I)
  CDK     0223171741
null
 12 12  0  0  0  0  0  0  0  0999 V2000
    0.3562   -1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -1.9735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -1.9735    0.0000 C   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
   -1.0707   -1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -0.7370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -1.9735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707   -3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016   -1.4310    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872   -2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  3  5  2  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  2  0  0  0  0 
  4  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  6 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
  9 12  2  0  0  0  0 
 10 12  1  0  0  0  0 
M  ISO  1  11 131
M  END
> <ID>
CHEBI:135997

> <NAME>
iobenguane (131I)

> <STAR>
2

> <SYNONYM>
Iobenguane I 131

> <FORMULA>
C8H10[131I]N3

> <MASS>
279.095

> <MONOISOTOPIC_MASS>
278.99360

> <CHARGE>
0

> <SMILES>
C(NC(=N)N)C1=CC([131I])=CC=C1

> <INCHI>
InChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)/i9+4

> <INCHIKEY>
PDWUPXJEEYOOTR-JRGAVVOBSA-N

> <CAS_REGISTRY_NUMBER>
77679-27-7

$$$$