-ISIS-  08091621332D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.5958   -0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583    0.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    0.2500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.8708   -0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -1.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333    0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625    0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  5  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  2  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 15 13  1  0  0  0  0
M  END
>  <ID> (BBL000585)
BBL000585

>  <Rotatable_Bonds> (BBL000585)
5

>  <logP> (BBL000585)
2.344

>  <PSA> (BBL000585)
29.54

>  <H_Donors> (BBL000585)
0

>  <H_Acceptors> (BBL000585)
2

>  <Number_of_rings> (BBL000585)
1

>  <NAME> (BBL000585)
methyl N-benzyl-N-methyl-beta-alaninate

>  <Mol_Weight> (BBL000585)
207.27

>  <Mol_Formula> (BBL000585)
C12H17NO2

>  <Smiles> (BBL000585)
COC(=O)CCN(Cc1ccccc1)C

>  <Alternative_identifier> (BBL000585)
MFCD00454706

$$$$