-ISIS-  08091621332D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -0.1875   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333    0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333   -0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750   -1.0167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -0.2167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125   -1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708    1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375   -1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -1.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167   -1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375    2.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250   -2.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    1.7708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583   -0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583    0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    1.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167   -1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208    0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583    2.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167   -1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208    1.7958    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  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  3  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 10  2  0  0  0  0
 19 12  1  0  0  0  0
 20 12  2  0  0  0  0
 21 15  1  0  0  0  0
 22 21  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  1  0  0  0  0
 25 17  2  0  0  0  0
 26 18  1  0  0  0  0
 27 24  2  0  0  0  0
 28 26  2  0  0  0  0
  4  3  2  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <ID> (BBL000730)
BBL000730

>  <Rotatable_Bonds> (BBL000730)
4

>  <logP> (BBL000730)
5.701

>  <PSA> (BBL000730)
100.71

>  <H_Donors> (BBL000730)
1

>  <H_Acceptors> (BBL000730)
4

>  <Number_of_rings> (BBL000730)
3

>  <NAME> (BBL000730)
ethyl 5-acetyl-4-phenyl-2-[(phenylcarbonyl)amino]thiophene-3-carboxylate

>  <Mol_Weight> (BBL000730)
393.46

>  <Mol_Formula> (BBL000730)
C22H19NO4S

>  <Smiles> (BBL000730)
CCOC(=O)c1c(NC(=O)c2ccccc2)sc(c1c1ccccc1)C(=O)C

>  <Alternative_identifier> (BBL000730)
MFCD00356090

$$$$