-ISIS-  08091621332D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.2458   -0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042    0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792   -0.9917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667   -0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458    0.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458    0.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -1.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542   -2.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667   -2.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708    0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958   -2.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958    1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1083    2.9583    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  6  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  2  0  0  0  0
  8  3  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  2  0  0  0  0
 11 10  1  0  0  0  0
 12  3  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <ID> (BBL000371)
BBL000371

>  <Rotatable_Bonds> (BBL000371)
5

>  <logP> (BBL000371)
2.913

>  <PSA> (BBL000371)
66.4

>  <H_Donors> (BBL000371)
2

>  <H_Acceptors> (BBL000371)
3

>  <Number_of_rings> (BBL000371)
1

>  <NAME> (BBL000371)
3-(pentanoylamino)benzoic acid

>  <Mol_Weight> (BBL000371)
221.26

>  <Mol_Formula> (BBL000371)
C12H15NO3

>  <Smiles> (BBL000371)
CCCCC(=O)Nc1cccc(c1)C(=O)O

>  <CAS_Number> (BBL000371)
174482-77-0

>  <Alternative_identifier> (BBL000371)
MFCD00448067

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