-ISIS-  08091621332D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -0.2208   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208    0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708    1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500    0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -0.5667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417   -0.7625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042   -2.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917    1.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458    0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750    1.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208   -2.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792    2.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458   -0.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042    0.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -0.7792    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5042   -3.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708    2.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417   -2.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042    2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958    3.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9750    2.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417   -3.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833    3.7917    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  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  4  1  0  0  0  0
 11  3  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  2  0  0  0  0
 14  9  2  0  0  0  0
 15 10  2  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18  8  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 16  1  0  0  0  0
 24 18  2  0  0  0  0
 25 23  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  2  0  0  0  0
 28 24  1  0  0  0  0
 29 27  1  0  0  0  0
  3  4  2  0  0  0  0
 22 28  2  0  0  0  0
 29 26  2  0  0  0  0
M  END
>  <ID> (BBL000829)
BBL000829

>  <Rotatable_Bonds> (BBL000829)
5

>  <logP> (BBL000829)
5.874

>  <PSA> (BBL000829)
100.71

>  <H_Donors> (BBL000829)
1

>  <H_Acceptors> (BBL000829)
4

>  <Number_of_rings> (BBL000829)
3

>  <NAME> (BBL000829)
ethyl 5-acetyl-2-{[(2-chlorophenyl)carbonyl]amino}-4-phenylthiophene-3-carboxylate

>  <Mol_Weight> (BBL000829)
427.91

>  <Mol_Formula> (BBL000829)
C22H18ClNO4S

>  <Smiles> (BBL000829)
CCOC(=O)c1c(sc(c1c1ccccc1)C(=O)C)NC(=O)c1ccccc1Cl

>  <Alternative_identifier> (BBL000829)
MFCD01241995

$$$$