-ISIS-  08091621332D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.4042    0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542    1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792   -0.4542    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917    0.1125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167    2.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083   -1.3167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542   -0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083    0.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917    2.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7083    1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    2.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167   -1.8833    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042    2.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208   -1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333   -2.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042    2.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3583   -2.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542   -1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1208   -2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  5  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  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  2  0  0  0  0
 12  8  2  0  0  0  0
 13 10  2  0  0  0  0
 14  4  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 17 18  1  0  0  0  0
 18 10  1  0  0  0  0
 19 16  1  0  0  0  0
 20 15  1  0  0  0  0
 21 15  2  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 20  2  0  0  0  0
 25 23  2  0  0  0  0
  3  4  2  0  0  0  0
 25 24  1  0  0  0  0
M  END
>  <ID> (BBL000354)
BBL000354

>  <Rotatable_Bonds> (BBL000354)
5

>  <logP> (BBL000354)
4.123

>  <PSA> (BBL000354)
112.74

>  <H_Donors> (BBL000354)
2

>  <H_Acceptors> (BBL000354)
4

>  <Number_of_rings> (BBL000354)
2

>  <NAME> (BBL000354)
ethyl 2-[(chloroacetyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

>  <Mol_Weight> (BBL000354)
380.85

>  <Mol_Formula> (BBL000354)
C17H17ClN2O4S

>  <Smiles> (BBL000354)
CCOC(=O)c1c(NC(=O)CCl)sc(c1C)C(=O)Nc1ccccc1

>  <Alternative_identifier> (BBL000354)
MFCD01119022

$$$$