-ISIS-  08251613502D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.2417   -0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2458    0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583   -1.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542    1.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    0.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458    0.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  3  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
>  <ID> (STL373263)
STL373263

>  <Rotatable_Bonds> (STL373263)
3

>  <logP> (STL373263)
0.564

>  <PSA> (STL373263)
67.16

>  <H_Donors> (STL373263)
0

>  <H_Acceptors> (STL373263)
3

>  <Number_of_rings> (STL373263)
0

>  <NAME> (STL373263)
methyl 2-cyano-3-oxobutanoate

>  <Mol_Weight> (STL373263)
141.13

>  <Mol_Formula> (STL373263)
C6H7NO3

>  <Smiles> (STL373263)
N#CC(C(=O)OC)C(=O)C

$$$$