-ISIS-  08091621332D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -0.8458    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458   -0.3167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542    0.6333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167   -0.0292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583    2.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708    2.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667   -0.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    1.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    1.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -1.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208    1.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333    0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042   -2.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4833    1.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958    0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292    2.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542   -2.9542    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  1  1  0  0  0  0
  5  7  2  0  0  0  0
  6  4  2  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  9  1  1  0  0  0  0
 10  5  1  0  0  0  0
 11  5  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 14 11  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17  4  1  0  0  0  0
 18  6  1  0  0  0  0
 19 11  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
  6  3  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <ID> (BBL000814)
BBL000814

>  <Rotatable_Bonds> (BBL000814)
8

>  <logP> (BBL000814)
5.455

>  <PSA> (BBL000814)
122.3

>  <H_Donors> (BBL000814)
1

>  <H_Acceptors> (BBL000814)
5

>  <Number_of_rings> (BBL000814)
2

>  <NAME> (BBL000814)
ethyl 2-[(2Z)-2-(1-ethoxy-1,3-dioxobutan-2-ylidene)hydrazinyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

>  <Mol_Weight> (BBL000814)
366.44

>  <Mol_Formula> (BBL000814)
C17H22N2O5S

>  <Smiles> (BBL000814)
CCOC(=O)/C(=N\Nc1sc2c(c1C(=O)OCC)CCCC2)/C(=O)C

>  <Alternative_identifier> (BBL000814)
MFCD00846169

$$$$