-ISIS-  08091621332D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -1.9542    0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3667   -0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542   -1.2792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042   -0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792   -0.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417    1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417    2.2333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -1.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667   -1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1375    0.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167   -2.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417   -0.9750    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  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  3  0  0  0  0
  9 10  1  0  0  0  0
 10  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  2  0  0  0  0
 14 15  2  0  0  0  0
 15 13  1  0  0  0  0
 16  4  1  0  0  0  0
 17 11  1  0  0  0  0
 18  5  1  0  0  0  0
 19 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 16  1  0  0  0  0
 23 22  1  0  0  0  0
  5  3  1  0  0  0  0
 18 23  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <ID> (BBL000820)
BBL000820

>  <Rotatable_Bonds> (BBL000820)
3

>  <logP> (BBL000820)
4.039

>  <PSA> (BBL000820)
82.85

>  <H_Donors> (BBL000820)
0

>  <H_Acceptors> (BBL000820)
2

>  <Number_of_rings> (BBL000820)
3

>  <NAME> (BBL000820)
2-{[(E)-(2,4-dimethoxyphenyl)methylidene]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

>  <Mol_Weight> (BBL000820)
326.42

>  <Mol_Formula> (BBL000820)
C18H18N2O2S

>  <Smiles> (BBL000820)
COc1ccc(c(c1)OC)/C=N/c1sc2c(c1C#N)CCCC2

>  <Alternative_identifier> (BBL000820)
MFCD00812103

$$$$