-ISIS-  08091621332D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.4417   -0.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2417   -0.2625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1167   -1.4292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0167    0.7417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7250    1.4542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1042   -1.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7417    0.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -0.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542    0.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    1.1792    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.4042   -0.2792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2125   -0.5417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7167    0.4667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7917   -2.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875    2.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    1.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917   -1.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917   -0.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875    1.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917    1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042   -2.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542    1.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  6  0  0  0
  3  1  1  0  0  0  0
  4  2  1  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
  1  8  1  6  0  0  0
  9 12  1  0  0  0  0
 10  9  1  0  0  0  0
 11 13  1  0  0  0  0
 12  2  1  0  0  0  0
 13  7  1  0  0  0  0
  3 14  1  6  0  0  0
  5 15  1  6  0  0  0
  4 16  1  1  0  0  0
  6 17  1  1  0  0  0
 11 18  1  6  0  0  0
 19 10  1  0  0  0  0
 12 20  1  1  0  0  0
 13 21  1  1  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
  6 11  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
>  <ID> (BBL000700)
BBL000700

>  <Rotatable_Bonds> (BBL000700)
3

>  <logP> (BBL000700)
-3.409

>  <PSA> (BBL000700)
189.53

>  <H_Donors> (BBL000700)
8

>  <H_Acceptors> (BBL000700)
11

>  <Number_of_rings> (BBL000700)
2

>  <NAME> (BBL000700)
4-O-alpha-D-glucopyranosyl-L-glucopyranose

>  <Mol_Weight> (BBL000700)
342.30

>  <Mol_Formula> (BBL000700)
C12H22O11

>  <Smiles> (BBL000700)
OC[C@@H]1OC(O)[C@H]([C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O

$$$$