-ISIS-  08091621332D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.3583   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583    0.3958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667   -0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -0.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -1.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    0.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792   -1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458   -0.1167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5167   -1.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250   -0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333    1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9833   -0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  1  0  0  0  0
  5  1  2  0  0  0  0
  6  3  2  0  0  0  0
  7  2  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
 10  1  1  0  0  0  0
 11  3  1  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <ID> (BBL000372)
BBL000372

>  <Rotatable_Bonds> (BBL000372)
4

>  <logP> (BBL000372)
3.251

>  <PSA> (BBL000372)
66.4

>  <H_Donors> (BBL000372)
2

>  <H_Acceptors> (BBL000372)
3

>  <Number_of_rings> (BBL000372)
1

>  <NAME> (BBL000372)
4-[(2-ethylbutanoyl)amino]benzoic acid

>  <Mol_Weight> (BBL000372)
235.28

>  <Mol_Formula> (BBL000372)
C13H17NO3

>  <Smiles> (BBL000372)
CCC(C(=O)Nc1ccc(cc1)C(=O)O)CC

>  <Alternative_identifier> (BBL000372)
MFCD03235452

$$$$