-ISIS-  08091621332D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.3042    0.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917   -0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333   -0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042   -1.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583    1.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083   -1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833   -0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917    1.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917   -0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    0.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  6  2  0  0  0  0
  9  5  2  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  2  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 15  1  0  0  0  0
  4  5  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <ID> (BBL000026)
BBL000026

>  <Rotatable_Bonds> (BBL000026)
4

>  <logP> (BBL000026)
2.903

>  <PSA> (BBL000026)
59.67

>  <H_Donors> (BBL000026)
1

>  <H_Acceptors> (BBL000026)
4

>  <Number_of_rings> (BBL000026)
2

>  <NAME> (BBL000026)
ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate

>  <Mol_Weight> (BBL000026)
220.22

>  <Mol_Formula> (BBL000026)
C12H12O4

>  <Smiles> (BBL000026)
Cc1oc2c(c1C(=O)OCC)cc(cc2)O

>  <Alternative_identifier> (BBL000026)
MFCD00023001

$$$$