-ISIS-  08091621332D

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    1.2792   -2.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042    1.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292   -1.2875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5625    2.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6417   -2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542   -2.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    3.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917   -3.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   -3.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875   -3.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10  8  2  0  0  0  0
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 14  9  1  0  0  0  0
 15  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 11  2  0  0  0  0
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 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 17  2  0  0  0  0
 23 18  1  0  0  0  0
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  3  4  1  0  0  0  0
  9  6  2  0  0  0  0
 24 22  1  0  0  0  0
M  END
>  <ID> (BBL000823)
BBL000823

>  <Rotatable_Bonds> (BBL000823)
4

>  <logP> (BBL000823)
6.212

>  <PSA> (BBL000823)
40.46

>  <H_Donors> (BBL000823)
0

>  <H_Acceptors> (BBL000823)
3

>  <Number_of_rings> (BBL000823)
3

>  <NAME> (BBL000823)
ethyl 6-bromo-5-methoxy-2-methyl-1-phenyl-1H-indole-3-carboxylate

>  <Mol_Weight> (BBL000823)
388.26

>  <Mol_Formula> (BBL000823)
C19H18BrNO3

>  <Smiles> (BBL000823)
CCOC(=O)c1c2cc(OC)c(cc2n(c1C)c1ccccc1)Br

>  <Alternative_identifier> (BBL000823)
MFCD00386640

$$$$