-ISIS-  08091621332D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.4083   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542    0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542   -1.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333   -1.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667    1.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333    0.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  1  2  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
  5  3  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <ID> (BBL000099)
BBL000099

>  <Rotatable_Bonds> (BBL000099)
3

>  <logP> (BBL000099)
2.364

>  <PSA> (BBL000099)
56.51

>  <H_Donors> (BBL000099)
0

>  <H_Acceptors> (BBL000099)
4

>  <Number_of_rings> (BBL000099)
2

>  <NAME> (BBL000099)
ethyl 3-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate

>  <Mol_Weight> (BBL000099)
222.24

>  <Mol_Formula> (BBL000099)
C12H14O4

>  <Smiles> (BBL000099)
CCOC(=O)c1oc2c(c1C)C(=O)CCC2

>  <Alternative_identifier> (BBL000099)
MFCD01044397

$$$$