
 CHEMBL68240

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.1406    0.0114   -0.0491 C   0  0  0  0  0
    2.5554    0.0386   -0.1793 O   0  0  0  0  0
    3.1606    1.2655   -0.1904 C   0  0  0  0  0
    4.5511    1.2550   -0.3398 C   0  0  0  0  0
    5.4367    0.0379   -0.3854 C   0  0  0  0  0
    6.7819    0.3076    0.3565 C   0  0  0  0  0
    7.5293    1.5687   -0.1558 C   0  0  0  0  0
    6.6330    2.6990   -0.6573 C   0  0  0  0  0
    5.1961    2.4746   -0.4051 C   0  0  0  0  0
    4.5566    3.6758   -0.2010 C   0  0  0  0  0
    3.1943    3.7215   -0.0384 C   0  0  0  0  0
    2.4909    2.5032   -0.0511 C   0  0  0  0  0
    5.4318    4.7303   -0.1439 O   0  0  0  0  0
    6.7273    4.0683    0.0190 C   0  0  0  0  0
    6.5632    0.3999    1.8105 N   0  0  0  0  0
    0.8227   -1.0354   -0.0742 H   0  0  0  0  0
    0.6565    0.5254   -0.8861 H   0  0  0  0  0
    0.8243    0.4317    0.9112 H   0  0  0  0  0
    4.9396   -0.8263    0.0706 H   0  0  0  0  0
    5.6378   -0.2128   -1.4340 H   0  0  0  0  0
    7.4341   -0.5603    0.2006 H   0  0  0  0  0
    8.1576    1.2524   -1.0005 H   0  0  0  0  0
    8.2450    1.9372    0.5902 H   0  0  0  0  0
    6.7707    2.8234   -1.7401 H   0  0  0  0  0
    2.6810    4.6647    0.1093 H   0  0  0  0  0
    1.4137    2.5496    0.0759 H   0  0  0  0  0
    7.5019    4.6929   -0.4379 H   0  0  0  0  0
    6.9327    3.9941    1.0953 H   0  0  0  0  0
    5.8647    1.1176    2.0091 H   0  0  0  0  0
    7.4191    0.6841    2.2825 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  3 12  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 19  1  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  6 15  1  0  0  0
  6 21  1  0  0  0
  7  8  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  8 14  1  0  0  0
  8  9  1  0  0  0
  8 24  1  0  0  0
  9 10  2  0  0  0
 10 13  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 25  1  0  0  0
 12 26  1  0  0  0
 13 14  1  0  0  0
 14 27  1  0  0  0
 14 28  1  0  0  0
 15 29  1  0  0  0
 15 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL68240

>  <PubChem CID>
10655850

>  <Formula>
C12H15NO2

>  <Molecular Weight>
205.257000

>  <IUPAC Name>


>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=C2CC(CC3C2=C(C=C1)OC3)N

>  <Isomeric SMILES>
COC1=C2C[C@@H](C[C@H]3C2=C(C=C1)OC3)N

>  <InChI Std. ID>
InChI=1S/C12H15NO2/c1-14-10-2-3-11-12-7(6-15-11)4-8(13)5-9(10)12/h2-3,7-8H,4-6,13H2,1H3/t7-,8-/m1/s1

>  <InChI Key>
BEATWHLLAZJREQ-HTQZYQBOSA-N

