-ISIS-  08251614422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.5458    1.4375    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.0667    0.6375    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.0208    2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083    0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833    1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -0.3167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208    3.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500    1.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750   -1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583   -2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958   -1.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792   -2.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417   -3.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125   -2.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 12 15  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
  4  5  2  0  0  0  0
 12 16  2  0  0  0  0
M  END
>  <ID> (STK057281)
STK057281

>  <Rotatable_Bonds> (STK057281)
4

>  <logP> (STK057281)
4.18

>  <PSA> (STK057281)
54.84

>  <H_Donors> (STK057281)
0

>  <H_Acceptors> (STK057281)
2

>  <Number_of_rings> (STK057281)
2

>  <NAME> (STK057281)
1-butyl-5-[(4-methoxyphenyl)sulfanyl]-3,4-dimethyl-1,5-dihydro-2H-pyrrol-2-one

>  <Mol_Weight> (STK057281)
305.44

>  <Mol_Formula> (STK057281)
C17H23NO2S

>  <Smiles> (STK057281)
CCCCN1C(Sc2ccc(cc2)OC)C(=C(C1=O)C)C

$$$$