-ISIS-  08091621332D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.4167    0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667   -0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -1.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917    0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917   -1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542    1.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667   -0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292    0.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292    0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042   -0.2542    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  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  0  0  0  0
 12 10  1  0  0  0  0
 14  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
  5  4  1  0  0  0  0
 12  8  2  0  0  0  0
M  END
>  <ID> (BBL000735)
BBL000735

>  <Rotatable_Bonds> (BBL000735)
2

>  <PSA> (BBL000735)
30.21

>  <H_Donors> (BBL000735)
2

>  <H_Acceptors> (BBL000735)
3

>  <Number_of_rings> (BBL000735)
2

>  <NAME> (BBL000735)
1-(5-ethyl-2-methyl-1-benzofuran-3-yl)ethanone hydrate

>  <Mol_Weight> (BBL000735)
220.27

>  <Mol_Formula> (BBL000735)
C13H16O3

>  <Smiles> (BBL000735)
CCc1ccc2c(c1)c(C(=O)C)c(o2)C.O

$$$$