-ISIS-  08091621332D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.9250   -0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625    0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125   -0.7542    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9250    0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917   -1.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625    1.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833   -1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958   -0.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
>  <ID> (BBL000648)
BBL000648

>  <Rotatable_Bonds> (BBL000648)
0

>  <logP> (BBL000648)
0.147

>  <PSA> (BBL000648)
34.14

>  <H_Donors> (BBL000648)
0

>  <H_Acceptors> (BBL000648)
2

>  <Number_of_rings> (BBL000648)
1

>  <NAME> (BBL000648)
5,5-dimethylcyclohexane-1,3-dione

>  <Mol_Weight> (BBL000648)
140.18

>  <Mol_Formula> (BBL000648)
C8H12O2

>  <Smiles> (BBL000648)
O=C1CC(=O)CC(C1)(C)C

>  <CAS_Number> (BBL000648)
126-81-8

>  <Alternative_identifier> (BBL000648)
MFCD00001588

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