
 CHEMBL3729076

 40 42  0  0  0  0  0  0  0  0999 V2000
    1.2585    0.1757   -0.9048 C   0  0  0  0  0
    2.6797    0.3209   -0.3982 C   0  0  0  0  0
    3.8237    0.4851   -1.5096 C   0  0  0  0  0
    4.3064    1.9061   -1.2347 C   0  0  0  0  0
    4.4613    1.7747    0.2710 C   0  0  0  0  0
    2.9518    1.5500    0.5748 C   0  0  0  0  0
    2.1090    2.8994    0.2780 C   0  0  0  0  0
    2.0641    3.6280   -1.1228 C   0  0  0  0  0
    3.4075    4.2303   -1.6840 C   0  0  0  0  0
    4.6479    3.2353   -1.9095 C   0  0  0  0  0
    4.8988    2.9544   -3.3978 C   0  0  0  0  0
    5.8995    3.9418   -1.3508 C   0  0  0  0  0
    2.6965    1.1648    2.0404 C   0  0  0  0  0
    5.3915    0.5053    0.3506 C   0  0  0  0  0
    4.9800   -0.2239   -0.9152 C   0  0  0  0  0
    5.4736   -1.2481   -1.3590 O   0  0  0  0  0
    0.5473    0.2663   -0.0711 H   0  0  0  0  0
    1.1227   -0.8261   -1.3312 H   0  0  0  0  0
    0.9925    0.9010   -1.6698 H   0  0  0  0  0
    2.8785   -0.6024    0.1612 H   0  0  0  0  0
    3.5710    0.2311   -2.5425 H   0  0  0  0  0
    3.3020    2.1080   -1.5274 H   0  0  0  0  0
    4.8882    2.6069    0.8346 H   0  0  0  0  0
    1.0632    2.6759    0.5278 H   0  0  0  0  0
    2.4355    3.6589    1.0018 H   0  0  0  0  0
    1.6268    2.9622   -1.8814 H   0  0  0  0  0
    1.3374    4.4473   -1.0538 H   0  0  0  0  0
    3.6921    5.0422   -1.0042 H   0  0  0  0  0
    3.1760    4.7124   -2.6443 H   0  0  0  0  0
    4.0271    2.4893   -3.8684 H   0  0  0  0  0
    5.7485    2.2695   -3.5163 H   0  0  0  0  0
    5.1349    3.8706   -3.9485 H   0  0  0  0  0
    5.7663    4.2652   -0.3126 H   0  0  0  0  0
    6.1186    4.8508   -1.9283 H   0  0  0  0  0
    6.7836    3.2995   -1.3954 H   0  0  0  0  0
    1.6344    0.9523    2.2044 H   0  0  0  0  0
    2.9797    1.9796    2.7175 H   0  0  0  0  0
    3.2574    0.2766    2.3448 H   0  0  0  0  0
    6.4484    0.7585    0.2635 H   0  0  0  0  0
    5.1994   -0.1290    1.2164 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3 15  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6 13  1  0  0  0
  7  8  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL3729076

>  <PubChem CID>
91746483

>  <Formula>
C15H24O

>  <Molecular Weight>
220.356000

>  <IUPAC Name>


>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC1C2C3C(C1(CCCC3(C)C)C)CC2=O

>  <Isomeric SMILES>
C[C@@H]1[C@H]2[C@@H]3[C@@H]([C@@]1(CCCC3(C)C)C)CC2=O

>  <InChI Std. ID>
InChI=1S/C15H24O/c1-9-12-11(16)8-10-13(12)14(2,3)6-5-7-15(9,10)4/h9-10,12-13H,5-8H2,1-4H3/t9-,10+,12-,13+,15-/m1/s1

>  <InChI Key>
XROGGPRBZBLTOH-KHTVDDERSA-N

