-ISIS-  08091621332D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.2958    0.7875    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.8833    1.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958    2.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625    1.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833    1.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083   -0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833    2.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833    0.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708   -0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250    2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0375   -0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458   -1.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875    1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208   -2.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7083   -1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -2.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  2  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 14  2  0  0  0  0
 18 13  1  0  0  0  0
 19 17  1  0  0  0  0
  3  5  1  0  0  0  0
 12 16  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <ID> (BBL012861)
BBL012861

>  <Rotatable_Bonds> (BBL012861)
3

>  <logP> (BBL012861)
3.707

>  <PSA> (BBL012861)
42.23

>  <H_Donors> (BBL012861)
1

>  <H_Acceptors> (BBL012861)
2

>  <Number_of_rings> (BBL012861)
3

>  <NAME> (BBL012861)
1-benzyl-1H-indole-2-carboxylic acid

>  <Mol_Weight> (BBL012861)
251.28

>  <Mol_Formula> (BBL012861)
C16H13NO2

>  <Smiles> (BBL012861)
OC(=O)c1cc2c(n1Cc1ccccc1)cccc2

>  <CAS_Number> (BBL012861)
17017-71-9

>  <Alternative_identifier> (BBL012861)
MFCD08051078

$$$$