
 CHEMBL3730888

 45 47  0  0  0  0  0  0  0  0999 V2000
    1.6293    1.0807    0.2939 C   0  0  0  0  0
    2.9581    0.5396    0.8394 C   0  0  0  0  0
    2.8591    0.2997    2.3485 C   0  0  0  0  0
    2.4918   -1.1289    2.7403 C   0  0  0  0  0
    2.9399   -2.2805    1.7836 C   0  0  0  0  0
    2.4578   -1.9198    0.3849 C   0  0  0  0  0
    3.4153   -0.7238    0.0760 C   0  0  0  0  0
    4.8346   -1.2622    0.5226 C   0  0  0  0  0
    4.4523   -2.4101    1.4735 C   0  0  0  0  0
    5.0371   -2.7638    2.8176 C   0  0  0  0  0
    3.9830   -3.7749    3.3668 C   0  0  0  0  0
    2.7083   -3.6744    2.4431 C   0  0  0  0  0
    1.4015   -3.8055    3.2332 C   0  0  0  0  0
    2.7640   -4.6576    1.3906 O   0  0  0  0  0
    2.5073   -6.0077    1.7435 C   0  0  0  0  0
    5.8411   -0.2684    1.1066 C   0  0  0  0  0
    5.5192   -1.8535   -0.7416 C   0  0  0  0  0
    1.6726    1.1995   -0.7937 H   0  0  0  0  0
    1.4160    2.0656    0.7244 H   0  0  0  0  0
    0.7836    0.4308    0.5362 H   0  0  0  0  0
    3.6921    1.3371    0.6676 H   0  0  0  0  0
    2.1428    0.9954    2.8048 H   0  0  0  0  0
    3.8068    0.5524    2.8293 H   0  0  0  0  0
    2.8438   -1.2969    3.7648 H   0  0  0  0  0
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    4.4148   -4.7800    3.3612 H   0  0  0  0  0
    1.3168   -3.0713    4.0393 H   0  0  0  0  0
    1.3181   -4.7877    3.7103 H   0  0  0  0  0
    0.5382   -3.6975    2.5678 H   0  0  0  0  0
    2.8290   -6.6405    0.9113 H   0  0  0  0  0
    1.4342   -6.1659    1.8833 H   0  0  0  0  0
    3.0539   -6.3141    2.6384 H   0  0  0  0  0
    5.5839    0.0821    2.1043 H   0  0  0  0  0
    5.9553    0.6052    0.4556 H   0  0  0  0  0
    6.8307   -0.7318    1.2045 H   0  0  0  0  0
    6.4434   -2.3819   -0.4800 H   0  0  0  0  0
    5.7750   -1.0599   -1.4533 H   0  0  0  0  0
    4.8702   -2.5644   -1.2657 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
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 17 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3730888

>  <PubChem CID>
54485959

>  <Formula>
C16H28O

>  <Molecular Weight>
236.399000

>  <IUPAC Name>


>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC1CCC23CC1C(C2CCC3(C)OC)(C)C

>  <Isomeric SMILES>
C[C@@H]1CC[C@]23C[C@H]1C([C@@H]2CC[C@@]3(C)OC)(C)C

>  <InChI Std. ID>
InChI=1S/C16H28O/c1-11-6-9-16-10-12(11)14(2,3)13(16)7-8-15(16,4)17-5/h11-13H,6-10H2,1-5H3/t11-,12-,13+,15-,16+/m1/s1

>  <InChI Key>
XSHVEMOQIUUEQH-QUEVPRLRSA-N

