-ISIS-  08091621332D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.7750   -0.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -1.0250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6667   -1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0792    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417    0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4375    1.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667    0.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4542    1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667    1.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3917    0.7167    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292   -2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917    1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792    2.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042    2.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    2.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   -1.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167   -2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3875    2.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
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  9  7  1  0  0  0  0
 10  7  2  0  0  0  0
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 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15  4  1  0  0  0  0
 16 13  1  0  0  0  0
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 18  9  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 17  1  0  0  0  0
 24 21  1  0  0  0  0
  6  4  2  0  0  0  0
 23 22  1  0  0  0  0
 20 13  2  0  0  0  0
M  END
>  <ID> (BBL000748)
BBL000748

>  <Rotatable_Bonds> (BBL000748)
4

>  <logP> (BBL000748)
7.48

>  <PSA> (BBL000748)
83.64

>  <H_Donors> (BBL000748)
1

>  <H_Acceptors> (BBL000748)
3

>  <Number_of_rings> (BBL000748)
3

>  <NAME> (BBL000748)
ethyl 2-{[(3-iodophenyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

>  <Mol_Weight> (BBL000748)
455.32

>  <Mol_Formula> (BBL000748)
C18H18INO3S

>  <Smiles> (BBL000748)
CCOC(=O)c1c(NC(=O)c2cccc(c2)I)sc2c1CCCC2

>  <Alternative_identifier> (BBL000748)
MFCD00495503

$$$$