-ISIS-  08091621332D

 21 24  0  0  0  0  0  0  0  0999 V2000
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   -1.1750    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0875   -0.3917    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.0625    0.5208    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.8500    0.9958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.8958   -0.8542    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.6833   -0.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6583    0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4833    1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167    0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250   -1.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792    0.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167    0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6542    0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792   -0.7750    0.0000 O   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  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  1  1  0  0  0  0
 12 15  1  0  0  0  0
 13  3  2  0  0  0  0
 14  2  2  0  0  0  0
 15 20  2  0  0  0  0
 16 12  2  0  0  0  0
 17 11  1  0  0  0  0
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 19 17  2  0  0  0  0
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 21 12  1  0  0  0  0
  5  4  1  0  0  0  0
 15 19  1  0  0  0  0
  6 10  1  0  0  0  0
  9  8  2  0  0  0  0
M  END
>  <ID> (BBL000190)
BBL000190

>  <Rotatable_Bonds> (BBL000190)
1

>  <logP> (BBL000190)
0.927

>  <PSA> (BBL000190)
74.68

>  <H_Donors> (BBL000190)
1

>  <H_Acceptors> (BBL000190)
4

>  <Number_of_rings> (BBL000190)
4

>  <NAME> (BBL000190)
4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)benzoic acid

>  <Mol_Weight> (BBL000190)
283.28

>  <Mol_Formula> (BBL000190)
C16H13NO4

>  <Smiles> (BBL000190)
OC(=O)c1ccc(cc1)N1C(=O)C2C(C1=O)C1CC2C=C1

>  <Alternative_identifier> (BBL000190)
MFCD00415604

$$$$