-ISIS-  08251614332D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.1625    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.0083    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4375    0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    1.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292    0.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0292    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333   -1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  9  1  0  0  0  0
  8  1  2  0  0  0  0
  9 11  2  0  0  0  0
 10  1  1  0  0  0  0
 11  5  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  7  1  0  0  0  0
 15 13  1  0  0  0  0
  7  3  2  0  0  0  0
M  END
>  <ID> (STK319389)
STK319389

>  <Rotatable_Bonds> (STK319389)
5

>  <logP> (STK319389)
3.14

>  <PSA> (STK319389)
46.53

>  <H_Donors> (STK319389)
1

>  <H_Acceptors> (STK319389)
3

>  <Number_of_rings> (STK319389)
1

>  <NAME> (STK319389)
2-(3,4-dimethylphenoxy)butanoic acid

>  <Mol_Weight> (STK319389)
208.26

>  <Mol_Formula> (STK319389)
C12H16O3

>  <Smiles> (STK319389)
CCC(C(=O)O)Oc1ccc(c(c1)C)C

$$$$