
 CHEMBL3731741

 35 37  0  0  0  0  0  0  0  0999 V2000
    2.4733   -0.1335    0.5770 C   0  0  0  0  0
    2.3442    0.9018   -0.5239 C   0  0  0  0  0
    3.6214    1.4902   -0.8080 O   0  0  0  0  0
    3.9769    2.5433   -0.0177 C   0  0  0  0  0
    3.3094    2.9854    0.9061 O   0  0  0  0  0
    5.3310    3.0722   -0.4563 C   0  0  0  0  0
    5.2290    3.6931   -1.8975 C   0  0  0  0  0
    6.0621    4.9315   -1.7147 C   0  0  0  0  0
    6.1891    6.2301   -2.4995 C   0  0  0  0  0
    4.9233    7.1106   -2.4589 C   0  0  0  0  0
    4.9307    7.6959   -1.0231 C   0  0  0  0  0
    6.0507    6.8720   -0.3344 C   0  0  0  0  0
    7.0894    6.9582   -1.4683 C   0  0  0  0  0
    5.5345    5.4257   -0.3652 C   0  0  0  0  0
    5.8659    4.2220    0.4804 C   0  0  0  0  0
    1.5168   -0.6349    0.7520 H   0  0  0  0  0
    2.8013    0.3272    1.5145 H   0  0  0  0  0
    3.2239   -0.8859    0.3123 H   0  0  0  0  0
    1.6021    1.6676   -0.2709 H   0  0  0  0  0
    2.0039    0.4178   -1.4452 H   0  0  0  0  0
    6.0448    2.2403   -0.4264 H   0  0  0  0  0
    4.1955    3.9269   -2.1782 H   0  0  0  0  0
    5.6464    3.0189   -2.6517 H   0  0  0  0  0
    7.0949    4.5480   -1.6280 H   0  0  0  0  0
    6.6274    6.1114   -3.4921 H   0  0  0  0  0
    4.9848    7.9244   -3.1896 H   0  0  0  0  0
    4.0169    6.5319   -2.6632 H   0  0  0  0  0
    3.9555    7.6005   -0.5349 H   0  0  0  0  0
    5.1890    8.7616   -1.0467 H   0  0  0  0  0
    6.3503    7.2544    0.6417 H   0  0  0  0  0
    7.3325    7.9852   -1.7639 H   0  0  0  0  0
    8.0211    6.4319   -1.2337 H   0  0  0  0  0
    4.4330    5.4752   -0.3484 H   0  0  0  0  0
    5.3868    4.2530    1.4626 H   0  0  0  0  0
    6.9472    4.1210    0.6308 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
  2 19  1  0  0  0
  2 20  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 15  1  0  0  0
  6  7  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  1  0  0  0
  9 13  1  0  0  0
  9 25  1  0  0  0
 10 11  1  0  0  0
 10 26  1  0  0  0
 10 27  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 34  1  0  0  0
 15 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3731741

>  <PubChem CID>
127024437

>  <Formula>
C13H20O2

>  <Molecular Weight>
208.301000

>  <IUPAC Name>


>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCOC(=O)C1CC2C3CCC(C3)C2C1

>  <Isomeric SMILES>
CCOC(=O)C1C[C@H]2[C@@H]3CC[C@H](C3)C2C1

>  <InChI Std. ID>
InChI=1S/C13H20O2/c1-2-15-13(14)10-6-11-8-3-4-9(5-8)12(11)7-10/h8-12H,2-7H2,1H3/t8-,9-,10?,11+,12?/m1/s1

>  <InChI Key>
MOGRTXHBIPWFGN-GRGSRKJBSA-N

