
 CHEMBL114078

 60 63  0  0  0  0  0  0  0  0999 V2000
    1.2318    2.6852   -3.2393 C   0  0  0  0  0
    2.7518    2.7147   -3.2120 C   0  0  0  0  0
    3.2893    2.4942   -1.7985 C   0  0  0  0  0
    4.8184    2.5409   -1.7657 C   0  0  0  0  0
    5.3444    2.2871   -0.3502 C   0  0  0  0  0
    6.8548    2.3338   -0.2791 C   0  0  0  0  0
    7.4688    3.5743   -0.0547 C   0  0  0  0  0
    8.8564    3.6962    0.0474 C   0  0  0  0  0
    9.6766    2.5774   -0.0789 C   0  0  0  0  0
   11.1819    2.7090    0.0268 C   0  0  0  0  0
   11.7481    1.9856    1.2689 C   0  0  0  0  0
   13.2347    2.1943    1.3984 C   0  0  0  0  0
   14.1043    1.1748    1.4733 C   0  0  0  0  0
   13.6697    3.6296    1.4104 C   0  0  0  0  0
   13.1307    4.3651    0.1858 C   0  0  0  0  0
   11.6189    4.1910   -0.0839 C   0  0  0  0  0
   10.6613    5.1636    0.6630 C   0  0  0  0  0
    9.2990    4.9731    0.2313 O   0  0  0  0  0
   10.6607    5.1106    2.1952 C   0  0  0  0  0
   10.9736    6.6216    0.2607 C   0  0  0  0  0
    9.0680    1.3293   -0.3350 C   0  0  0  0  0
    7.6674    1.1962   -0.4527 C   0  0  0  0  0
    7.0591   -0.1568   -0.7258 C   0  0  0  0  0
    8.0920   -1.1465   -1.2367 C   0  0  0  0  0
    9.3337   -1.0234   -0.3816 C   0  0  0  0  0
    9.9231    0.2675   -0.5213 O   0  0  0  0  0
    0.8675    2.8383   -4.2599 H   0  0  0  0  0
    0.8130    3.4748   -2.6071 H   0  0  0  0  0
    0.8511    1.7222   -2.8835 H   0  0  0  0  0
    3.1000    3.6797   -3.5978 H   0  0  0  0  0
    3.1386    1.9380   -3.8823 H   0  0  0  0  0
    2.9429    1.5234   -1.4231 H   0  0  0  0  0
    2.8855    3.2625   -1.1279 H   0  0  0  0  0
    5.1629    3.5197   -2.1225 H   0  0  0  0  0
    5.2237    1.7945   -2.4593 H   0  0  0  0  0
    4.9782    1.3259    0.0290 H   0  0  0  0  0
    4.9321    3.0390    0.3362 H   0  0  0  0  0
    6.8598    4.4711    0.0480 H   0  0  0  0  0
   11.6088    2.2105   -0.8574 H   0  0  0  0  0
   11.5313    0.9124    1.2173 H   0  0  0  0  0
   11.2627    2.3271    2.1875 H   0  0  0  0  0
   13.7697    0.1417    1.4511 H   0  0  0  0  0
   15.1737    1.3434    1.5566 H   0  0  0  0  0
   14.7637    3.7103    1.4171 H   0  0  0  0  0
   13.3266    4.1005    2.3354 H   0  0  0  0  0
   13.4071    5.4218    0.2474 H   0  0  0  0  0
   13.6657    3.9781   -0.6935 H   0  0  0  0  0
   11.4857    4.4424   -1.1500 H   0  0  0  0  0
   10.3314    4.1430    2.5779 H   0  0  0  0  0
    9.9389    5.8319    2.5983 H   0  0  0  0  0
   11.6351    5.3580    2.6206 H   0  0  0  0  0
   10.9825    6.7339   -0.8296 H   0  0  0  0  0
   11.9326    6.9688    0.6556 H   0  0  0  0  0
   10.1954    7.3020    0.6280 H   0  0  0  0  0
    6.2585   -0.0846   -1.4689 H   0  0  0  0  0
    6.6223   -0.5330    0.2077 H   0  0  0  0  0
    8.3390   -0.9102   -2.2794 H   0  0  0  0  0
    7.6912   -2.1649   -1.2073 H   0  0  0  0  0
   10.0793   -1.7569   -0.7059 H   0  0  0  0  0
    9.1257   -1.2173    0.6781 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 22  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 18  1  0  0  0
  9 10  1  0  0  0
  9 21  1  0  0  0
 10 16  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
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 12 13  2  0  0  0
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 25 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL114078

>  <PubChem CID>
10570144

>  <Formula>
C24H34O2

>  <Molecular Weight>
354.534000

>  <IUPAC Name>
(8aR)-8,8-dimethyl-11-methylidene-5-pentyl-2,3,4,8a,9,10,12,12a-octahydroisochromeno[3,4-h]chromene

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCCCC1=CC2=C(C3CC(=C)CCC3C(O2)(C)C)C4=C1CCCO4

>  <Isomeric SMILES>
CCCCCC1=CC2=C(C3CC(=C)CC[C@H]3C(O2)(C)C)C4=C1CCCO4

>  <InChI Std. ID>
InChI=1S/C24H34O2/c1-5-6-7-9-17-15-21-22(23-18(17)10-8-13-25-23)19-14-16(2)11-12-20(19)24(3,4)26-21/h15,19-20H,2,5-14H2,1,3-4H3/t19?,20-/m1/s1

>  <InChI Key>
HTVMMXJRLZDFOW-GFOWMXPYSA-N

