
 MLS000538535

 35 36  0  0  0  0  0  0  0  0999 V2000
    0.0971    1.8768   -1.9811 C   0  0  0  0  0
    1.2498    1.0737   -1.4440 C   0  0  0  0  0
    2.3601    1.7498   -0.9056 C   0  0  0  0  0
    3.4698    1.0555   -0.4015 C   0  0  0  0  0
    3.4639   -0.3484   -0.4094 C   0  0  0  0  0
    2.3629   -1.0278   -0.9553 C   0  0  0  0  0
    1.2732   -0.3251   -1.4782 C   0  0  0  0  0
   -0.1488   -1.3373   -2.2270 Br  0  0  0  0  0
    4.6034   -1.1355    0.1748 C   0  0  0  0  0
    4.5944    1.6545    0.1187 O   0  0  0  0  0
    4.6941    3.0632   -0.0640 C   0  0  0  0  0
    6.0230    3.6533    0.4109 C   0  0  0  0  0
    6.1783    4.8743    0.4237 O   0  0  0  0  0
    6.9638    2.7038    0.7646 N   0  0  0  0  0
    8.2700    2.9335    1.2436 C   0  0  0  0  0
    8.7830    4.1999    1.5138 C   0  0  0  0  0
   10.0831    4.3028    1.9841 C   0  0  0  0  0
   10.8930    3.2461    2.1972 N   0  0  0  0  0
   10.3749    2.0297    1.9297 C   0  0  0  0  0
    9.0862    1.8249    1.4619 C   0  0  0  0  0
    0.2077    2.9417   -1.7483 H   0  0  0  0  0
   -0.8462    1.5519   -1.5307 H   0  0  0  0  0
    0.0408    1.7795   -3.0698 H   0  0  0  0  0
    2.3264    2.8354   -0.8890 H   0  0  0  0  0
    2.3580   -2.1160   -0.9744 H   0  0  0  0  0
    4.4903   -2.2081   -0.0164 H   0  0  0  0  0
    4.6409   -0.9904    1.2593 H   0  0  0  0  0
    5.5544   -0.8230   -0.2677 H   0  0  0  0  0
    3.9117    3.5642    0.5187 H   0  0  0  0  0
    4.6117    3.3115   -1.1289 H   0  0  0  0  0
    6.6668    1.7383    0.6497 H   0  0  0  0  0
    8.2113    5.1088    1.3813 H   0  0  0  0  0
   10.5155    5.2742    2.2098 H   0  0  0  0  0
   11.0484    1.1957    2.1064 H   0  0  0  0  0
    8.7452    0.8134    1.2695 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6 25  1  0  0  0
  7  8  1  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 11 30  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 17 18  2  0  0  0
 17 33  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 34  1  0  0  0
 20 35  1  0  0  0
M  END

>  <Chemical Name>
MLS000538535

>  <PubChem CID>
1254286

>  <Formula>
C15H15BrN2O2

>  <Molecular Weight>
335.201000

>  <IUPAC Name>
2-(4-bromo-2,5-dimethylphenoxy)-N-pyridin-4-ylacetamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC(=C(C=C1Br)C)OCC(=O)NC2=CC=NC=C2

>  <Isomeric SMILES>
CC1=CC(=C(C=C1Br)C)OCC(=O)NC2=CC=NC=C2

>  <InChI Std. ID>
InChI=1S/C15H15BrN2O2/c1-10-8-14(11(2)7-13(10)16)20-9-15(19)18-12-3-5-17-6-4-12/h3-8H,9H2,1-2H3,(H,17,18,19)

>  <InChI Key>
BOQVYTIYMDHSSL-UHFFFAOYSA-N

