-ISIS-  08091621332D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0042    0.2542    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7292    0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    1.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583   -0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458    1.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -0.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208    0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  6  2  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 14 12  1  0  0  0  0
M  END
>  <ID> (BBL001042)
BBL001042

>  <Rotatable_Bonds> (BBL001042)
4

>  <logP> (BBL001042)
1.124

>  <PSA> (BBL001042)
54.37

>  <H_Donors> (BBL001042)
1

>  <H_Acceptors> (BBL001042)
3

>  <Number_of_rings> (BBL001042)
1

>  <NAME> (BBL001042)
4-oxo-3-phenylpentanoic acid

>  <Mol_Weight> (BBL001042)
192.21

>  <Mol_Formula> (BBL001042)
C11H12O3

>  <Smiles> (BBL001042)
CC(=O)C(c1ccccc1)CC(=O)O

>  <Alternative_identifier> (BBL001042)
MFCD00601189

$$$$