-ISIS-  08091621332D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -2.1542    0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250    0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167    0.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167   -1.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958   -1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875    0.5083    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917    0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042    0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917   -0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250    0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
 11 15  1  0  0  0  0
 12  6  1  0  0  0  0
 13  5  1  0  0  0  0
 14 12  1  0  0  0  0
 15 16  1  0  0  0  0
 16 13  1  0  0  0  0
  7 14  1  0  0  0  0
  2  8  2  0  0  0  0
M  END
>  <ID> (BBL000559)
BBL000559

>  <Rotatable_Bonds> (BBL000559)
4

>  <logP> (BBL000559)
2.715

>  <PSA> (BBL000559)
35.53

>  <H_Donors> (BBL000559)
0

>  <H_Acceptors> (BBL000559)
3

>  <Number_of_rings> (BBL000559)
2

>  <NAME> (BBL000559)
4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one

>  <Mol_Weight> (BBL000559)
240.69

>  <Mol_Formula> (BBL000559)
C12H13ClO3

>  <Smiles> (BBL000559)
ClCCCC(=O)c1ccc2c(c1)OCCO2

>  <Alternative_identifier> (BBL000559)
MFCD00754350

$$$$