-ISIS-  08091621332D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -1.1208   -0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -1.5083    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6458   -0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083   -0.7083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6458   -1.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917   -1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875    1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -1.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208   -2.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708    1.8167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667   -2.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    1.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792   -1.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125    0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -2.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125   -1.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3792   -1.5958    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083    2.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3833   -0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3833   -1.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    2.4500    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
  8  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15 17  1  0  0  0  0
 16  4  1  0  0  0  0
 17 13  2  0  0  0  0
 18 12  1  0  0  0  0
 19  6  1  0  0  0  0
 20 15  1  0  0  0  0
 21 14  1  0  0  0  0
 22 16  1  0  0  0  0
 23 19  1  0  0  0  0
 24 21  1  0  0  0  0
  6  4  2  0  0  0  0
 22 23  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <ID> (BBL000757)
BBL000757

>  <Rotatable_Bonds> (BBL000757)
3

>  <logP> (BBL000757)
7.188

>  <PSA> (BBL000757)
83.64

>  <H_Donors> (BBL000757)
1

>  <H_Acceptors> (BBL000757)
3

>  <Number_of_rings> (BBL000757)
3

>  <NAME> (BBL000757)
ethyl 2-{[(4-bromophenyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

>  <Mol_Weight> (BBL000757)
408.32

>  <Mol_Formula> (BBL000757)
C18H18BrNO3S

>  <Smiles> (BBL000757)
CCOC(=O)c1c(NC(=O)c2ccc(cc2)Br)sc2c1CCCC2

>  <Alternative_identifier> (BBL000757)
MFCD00495501

$$$$