-ISIS-  08251614502D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.8708   -0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833   -0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458   -0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417    0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    0.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708   -1.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833   -1.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708    1.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3333    1.5208    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3292   -0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  2  0  0  0  0
  8  3  2  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11 13  1  0  0  0  0
 12  4  1  0  0  0  0
 13 10  2  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <ID> (STK693418)
STK693418

>  <Rotatable_Bonds> (STK693418)
5

>  <logP> (STK693418)
2.291

>  <PSA> (STK693418)
60.44

>  <H_Donors> (STK693418)
0

>  <H_Acceptors> (STK693418)
4

>  <Number_of_rings> (STK693418)
1

>  <NAME> (STK693418)
ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate

>  <Mol_Weight> (STK693418)
299.12

>  <Mol_Formula> (STK693418)
C12H11BrO4

>  <Smiles> (STK693418)
CCOC(=O)C(=O)CC(=O)c1ccc(cc1)Br

$$$$