-ISIS-  08251614332D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2958    0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375    1.4958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875   -1.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333    1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125    1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125   -0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417    1.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417   -1.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  3  0  0  0  0
  3  5  3  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7 10  1  0  0  0  0
  8  6  1  0  0  0  0
  9 11  1  0  0  0  0
 10  8  2  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <ID> (STL139213)
STL139213

>  <Rotatable_Bonds> (STL139213)
3

>  <logP> (STL139213)
0.985

>  <PSA> (STL139213)
88.04

>  <H_Donors> (STL139213)
2

>  <H_Acceptors> (STL139213)
2

>  <Number_of_rings> (STL139213)
1

>  <NAME> (STL139213)
(3,4-dihydroxybenzylidene)propanedinitrile

>  <Mol_Weight> (STL139213)
186.17

>  <Mol_Formula> (STL139213)
C10H6N2O2

>  <Smiles> (STL139213)
N#CC(=Cc1ccc(c(c1)O)O)C#N

$$$$