-ISIS-  08091621332D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.3083   -0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542   -0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583    1.5125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  8  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  1  1  0  0  0  0
  7  6  2  0  0  0  0
M  END
>  <ID> (BBL000081)
BBL000081

>  <Rotatable_Bonds> (BBL000081)
0

>  <logP> (BBL000081)
2.866

>  <PSA> (BBL000081)
17.07

>  <H_Donors> (BBL000081)
0

>  <H_Acceptors> (BBL000081)
1

>  <Number_of_rings> (BBL000081)
1

>  <NAME> (BBL000081)
1-(4-iodophenyl)ethanone

>  <Mol_Weight> (BBL000081)
246.05

>  <Mol_Formula> (BBL000081)
C8H7IO

>  <Smiles> (BBL000081)
CC(=O)c1ccc(cc1)I

>  <CAS_Number> (BBL000081)
13329-40-3

>  <Alternative_identifier> (BBL000081)
MFCD00045320

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