-ISIS-  08091621332D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0083   -0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542   -0.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917    1.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292   -0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292    0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208    0.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292    2.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292   -0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625   -2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667    2.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625   -2.5083    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4542    0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4542   -0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917   -0.9958    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  7  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  2  0  0  0  0
  9  3  2  0  0  0  0
 10  5  1  0  0  0  0
 11  5  2  0  0  0  0
 12  3  1  0  0  0  0
 13 14  2  0  0  0  0
 14 11  1  0  0  0  0
 15 10  2  0  0  0  0
 16 13  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19  6  2  0  0  0  0
 13 15  1  0  0  0  0
 17  4  1  0  0  0  0
M  END
>  <ID> (BBL000500)
BBL000500

>  <Rotatable_Bonds> (BBL000500)
2

>  <logP> (BBL000500)
3.095

>  <PSA> (BBL000500)
66.4

>  <H_Donors> (BBL000500)
2

>  <H_Acceptors> (BBL000500)
3

>  <Number_of_rings> (BBL000500)
2

>  <NAME> (BBL000500)
3-{[(4-chlorophenyl)carbonyl]amino}benzoic acid

>  <Mol_Weight> (BBL000500)
275.69

>  <Mol_Formula> (BBL000500)
C14H10ClNO3

>  <Smiles> (BBL000500)
Clc1ccc(cc1)C(=O)Nc1cccc(c1)C(=O)O

>  <Alternative_identifier> (BBL000500)
MFCD00554076

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