-ISIS-  08091621332D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.6792   -0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500   -1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917   -1.5167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167    1.7917    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6792   -0.7167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542   -1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417    1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792   -1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042    2.8042    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.1792    1.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292    1.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792   -2.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542   -2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5792   -0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5792    1.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417    0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792    1.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1750   -1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5792   -1.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417    0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    0.7292    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 11  1  0  0  0  0
  7  1  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 21  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  2  0  0  0  0
 15  8  2  0  0  0  0
 16 12  2  0  0  0  0
 17  9  2  0  0  0  0
 18 10  2  0  0  0  0
 19 10  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  2  0  0  0  0
 22  8  1  0  0  0  0
 23 12  1  0  0  0  0
 24  9  1  0  0  0  0
 25 22  1  0  0  0  0
 26 25  1  0  0  0  0
  4  3  2  0  0  0  0
 11 20  2  0  0  0  0
M  CHG  2   6   1  13  -1
M  END
>  <ID> (BBL000810)
BBL000810

>  <Rotatable_Bonds> (BBL000810)
4

>  <logP> (BBL000810)
3.14

>  <PSA> (BBL000810)
146.53

>  <H_Donors> (BBL000810)
1

>  <H_Acceptors> (BBL000810)
6

>  <Number_of_rings> (BBL000810)
2

>  <NAME> (BBL000810)
ethyl 5-acetyl-2-(acetylamino)-4-(4-nitrophenyl)thiophene-3-carboxylate

>  <Mol_Weight> (BBL000810)
376.39

>  <Mol_Formula> (BBL000810)
C17H16N2O6S

>  <Smiles> (BBL000810)
CCOC(=O)c1c(NC(=O)C)sc(c1c1ccc(cc1)[N+](=O)[O-])C(=O)C

>  <Alternative_identifier> (BBL000810)
MFCD00769536

$$$$