-ISIS-  08091621332D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0417    0.0958    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.5000    0.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625    0.6250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4625   -0.3792    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.6292    0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    1.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708   -1.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917   -0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208   -0.8792    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.1833    0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792    1.5583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9292   -1.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208   -1.8917    0.0000 C   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  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  2  2  0  0  0  0
  9  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 12 16  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  2  0  0  0  0
 15  7  1  0  0  0  0
 16  5  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
  5  6  1  0  0  0  0
 17 15  2  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <ID> (BBL000747)
BBL000747

>  <Rotatable_Bonds> (BBL000747)
1

>  <logP> (BBL000747)
2.43

>  <PSA> (BBL000747)
57.61

>  <H_Donors> (BBL000747)
1

>  <H_Acceptors> (BBL000747)
3

>  <Number_of_rings> (BBL000747)
3

>  <NAME> (BBL000747)
2-(5-chloro-2-hydroxyphenyl)-4-methyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione

>  <Mol_Weight> (BBL000747)
291.73

>  <Mol_Formula> (BBL000747)
C15H14ClNO3

>  <Smiles> (BBL000747)
Clc1ccc(c(c1)N1C(=O)C2C(C1=O)C(C)C=CC2)O

>  <Alternative_identifier> (BBL000747)
MFCD01798797

$$$$