-ISIS-  08091621332D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -0.3583    0.0083    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.9208   -0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208    0.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750    0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833   -0.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417    0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417    0.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833   -1.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792    1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  4  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14  2  1  0  0  0  0
 15  4  1  0  0  0  0
 16  7  1  0  0  0  0
 17 13  1  0  0  0  0
  3  5  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
>  <ID> (BBL000608)
BBL000608

>  <Rotatable_Bonds> (BBL000608)
1

>  <logP> (BBL000608)
4.342

>  <PSA> (BBL000608)
22

>  <H_Donors> (BBL000608)
0

>  <H_Acceptors> (BBL000608)
1

>  <Number_of_rings> (BBL000608)
2

>  <NAME> (BBL000608)
1-(2,4-dimethylphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

>  <Mol_Weight> (BBL000608)
227.31

>  <Mol_Formula> (BBL000608)
C15H17NO

>  <Smiles> (BBL000608)
O=Cc1cc(n(c1C)c1ccc(cc1C)C)C

>  <Alternative_identifier> (BBL000608)
MFCD02605180

$$$$