
 CHEMBL2348465

 69 74  0  0  0  0  0  0  0  0999 V2000
    0.6207    1.9910    1.6573 C   0  0  0  0  0
    1.8833    1.2967    1.1104 C   0  0  0  0  0
    2.0975   -0.0554    1.8432 C   0  0  0  0  0
    0.9245   -1.0432    1.6670 C   0  0  0  0  0
    1.3673   -2.4966    1.7767 C   0  0  0  0  0
    2.4031   -2.8631    0.7014 C   0  0  0  0  0
    3.3768   -1.7072    0.3869 C   0  0  0  0  0
    3.4774   -0.6921    1.5405 C   0  0  0  0  0
    4.5554    0.3509    1.3471 C   0  0  0  0  0
    4.2263    1.7074    1.2879 C   0  0  0  0  0
    2.9568    2.2007    1.4170 O   0  0  0  0  0
    5.2093    2.6963    1.1299 C   0  0  0  0  0
    6.5671    2.3770    1.0071 C   0  0  0  0  0
    6.8978    1.0157    1.0804 C   0  0  0  0  0
    5.9185    0.0326    1.2671 C   0  0  0  0  0
    6.4006   -1.2419    1.3952 O   0  0  0  0  0
    7.6590    3.4417    0.8271 C   0  0  0  0  0
    8.4614    3.1810   -0.4820 C   0  0  0  0  0
    9.5949    4.2090   -0.6533 C   0  0  0  0  0
   10.5463    4.1213    0.5513 C   0  0  0  0  0
    9.7828    4.4250    1.8506 C   0  0  0  0  0
    8.6507    3.3970    2.0266 C   0  0  0  0  0
    9.1833    5.8359    1.7679 C   0  0  0  0  0
    8.2298    5.9276    0.5683 C   0  0  0  0  0
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    7.1026    4.8974    0.7426 C   0  0  0  0  0
    1.7321   -3.3112   -0.5783 C   0  0  0  0  0
    1.8397   -4.5531   -1.0715 C   0  0  0  0  0
    1.3184   -5.0685   -2.2250 O   0  0  0  0  0
    0.6285   -4.1697   -3.0863 C   0  0  0  0  0
    1.7488    1.2263   -0.4220 C   0  0  0  0  0
    0.6817    2.1097    2.7454 H   0  0  0  0  0
   -0.2930    1.4385    1.4177 H   0  0  0  0  0
    0.5239    3.0034    1.2471 H   0  0  0  0  0
    2.1396    0.1884    2.9178 H   0  0  0  0  0
    0.1679   -0.8400    2.4353 H   0  0  0  0  0
    0.4210   -0.9054    0.7060 H   0  0  0  0  0
    0.4936   -3.1577    1.7196 H   0  0  0  0  0
    1.8047   -2.6589    2.7706 H   0  0  0  0  0
    2.9912   -3.7000    1.1031 H   0  0  0  0  0
    4.3542   -2.1467    0.1556 H   0  0  0  0  0
    3.0857   -1.1924   -0.5349 H   0  0  0  0  0
    3.7605   -1.2521    2.4446 H   0  0  0  0  0
    4.8670    3.7271    1.1014 H   0  0  0  0  0
    7.9354    0.6947    1.0164 H   0  0  0  0  0
    5.7323   -1.7936    1.8283 H   0  0  0  0  0
    7.7896    3.2222   -1.3499 H   0  0  0  0  0
    8.9012    2.1759   -0.4821 H   0  0  0  0  0
   10.1475    3.9966   -1.5755 H   0  0  0  0  0
   10.9944    3.1215    0.6039 H   0  0  0  0  0
   11.3717    4.8335    0.4281 H   0  0  0  0  0
   10.4682    4.3661    2.7034 H   0  0  0  0  0
    9.0977    2.4002    2.1308 H   0  0  0  0  0
    8.1153    3.5928    2.9654 H   0  0  0  0  0
    9.9837    6.5794    1.6684 H   0  0  0  0  0
    8.6451    6.0701    2.6947 H   0  0  0  0  0
    7.8024    6.9352    0.5134 H   0  0  0  0  0
    8.3261    5.7017   -1.5887 H   0  0  0  0  0
    9.7947    6.3599   -0.8715 H   0  0  0  0  0
    6.5407    5.1457    1.6529 H   0  0  0  0  0
    6.4042    4.9903   -0.1000 H   0  0  0  0  0
    1.1530   -2.5580   -1.1047 H   0  0  0  0  0
    2.3985   -5.3346   -0.5656 H   0  0  0  0  0
    0.2986   -4.7310   -3.9654 H   0  0  0  0  0
    1.2934   -3.3691   -3.4276 H   0  0  0  0  0
   -0.2589   -3.7574   -2.5955 H   0  0  0  0  0
    2.6684    0.8843   -0.9043 H   0  0  0  0  0
    1.5682    2.2276   -0.8328 H   0  0  0  0  0
    0.9255    0.5846   -0.7454 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  2 31  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6 27  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
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 12 13  2  0  0  0
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 17 22  1  0  0  0
 17 26  1  0  0  0
 18 19  1  0  0  0
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 20 21  1  0  0  0
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 21 23  1  0  0  0
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 23 24  1  0  0  0
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 25 59  1  0  0  0
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 26 61  1  0  0  0
 27 28  2  0  0  0
 27 62  1  0  0  0
 28 29  1  0  0  0
 28 63  1  0  0  0
 29 30  1  0  0  0
 30 64  1  0  0  0
 30 65  1  0  0  0
 30 66  1  0  0  0
 31 67  1  0  0  0
 31 68  1  0  0  0
 31 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2348465

>  <PubChem CID>
71661887

>  <Formula>
C28H38O3

>  <Molecular Weight>
422.609000

>  <IUPAC Name>
(6aR,9R,10aR)-3-(1-adamantyl)-9-[(Z)-2-methoxyethenyl]-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol

>  <XlogP>
7.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1(C2CCC(CC2C3=C(O1)C=C(C=C3O)C45CC6CC(C4)CC(C6)C5)C=COC)C

>  <Isomeric SMILES>
CC1([C@@H]2CC[C@H](C[C@H]2C3=C(O1)C=C(C=C3O)C45CC6CC(C4)CC(C6)C5)/C=C\OC)C

>  <InChI Std. ID>
InChI=1S/C28H38O3/c1-27(2)23-5-4-17(6-7-30-3)11-22(23)26-24(29)12-21(13-25(26)31-27)28-14-18-8-19(15-28)10-20(9-18)16-28/h6-7,12-13,17-20,22-23,29H,4-5,8-11,14-16H2,1-3H3/b7-6-/t17-,18?,19?,20?,22+,23+,28?/m0/s1

>  <InChI Key>
BDARCOUKTBOYTA-XQJOSDQISA-N

