-ISIS-  08251614582D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.2958   -0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    0.2458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -1.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292   -0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625   -1.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6250   -1.7583    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292   -1.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917   -1.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7667    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7667    1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.6292    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10 15  2  0  0  0  0
 11  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14  7  2  0  0  0  0
 15 14  1  0  0  0  0
 16 13  2  0  0  0  0
 17 11  1  0  0  0  0
 18 11  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 16 10  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
>  <ID> (STK499573)
STK499573

>  <Rotatable_Bonds> (STK499573)
5

>  <PSA> (STK499573)
55.4

>  <H_Donors> (STK499573)
1

>  <H_Acceptors> (STK499573)
3

>  <Number_of_rings> (STK499573)
2

>  <NAME> (STK499573)
4-methylcyclohexyl 4-[(4-bromophenyl)amino]-4-oxobutanoate

>  <Mol_Weight> (STK499573)
368.27

>  <Mol_Formula> (STK499573)
C17H22BrNO3

>  <Smiles> (STK499573)
CC1CCC(CC1)OC(=O)CCC(=O)Nc1ccc(cc1)Br

$$$$