-ISIS-  08091621332D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.5125   -2.7292    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5583   -2.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583   -2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7125   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    2.4292    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8875    1.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792   -1.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083   -3.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292    1.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    0.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -1.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375   -2.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000    3.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542    2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167    2.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542    3.7167    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  1  2  0  0  0  0
  5  6  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  2  1  0  0  0  0
  9  2  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15 13  1  0  0  0  0
 16 13  2  0  0  0  0
 17  9  1  0  0  0  0
 18  5  1  0  0  0  0
 19  5  1  0  0  0  0
 20  5  1  0  0  0  0
 21 18  1  0  0  0  0
 14 12  1  0  0  0  0
 10  6  1  0  0  0  0
M  CHG  2   1   1   3  -1
M  END
>  <ID> (BBL000839)
BBL000839

>  <Rotatable_Bonds> (BBL000839)
1

>  <logP> (BBL000839)
6.15

>  <PSA> (BBL000839)
55.05

>  <H_Donors> (BBL000839)
0

>  <H_Acceptors> (BBL000839)
3

>  <Number_of_rings> (BBL000839)
2

>  <NAME> (BBL000839)
1-(2-methylbutan-2-yl)-4-(4-nitrophenoxy)benzene

>  <Mol_Weight> (BBL000839)
285.34

>  <Mol_Formula> (BBL000839)
C17H19NO3

>  <Smiles> (BBL000839)
CCC(c1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-])(C)C

>  <Alternative_identifier> (BBL000839)
MFCD00187180

$$$$