
 CHEMBL2348458

 60 65  0  0  0  0  0  0  0  0999 V2000
    0.7569    0.6796    1.1858 C   0  0  0  0  0
    2.1259    0.3253    0.5690 C   0  0  0  0  0
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    6.3453   -0.1218    0.8213 C   0  0  0  0  0
    7.0674   -1.2815    0.7547 O   0  0  0  0  0
    7.3767    3.5807    1.1004 C   0  0  0  0  0
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    8.8915    5.1184   -0.2616 C   0  0  0  0  0
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    9.4474    4.6564    2.1523 C   0  0  0  0  0
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    8.0643    6.3375    0.1739 C   0  0  0  0  0
    6.5793    4.8511    1.5320 C   0  0  0  0  0
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    0.7883    0.6054    2.2788 H   0  0  0  0  0
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    2.6403   -0.9008    2.2129 H   0  0  0  0  0
    0.6662   -2.0238    1.0446 H   0  0  0  0  0
    1.9691   -2.9998    1.6693 H   0  0  0  0  0
    1.4849   -2.3779   -1.2805 H   0  0  0  0  0
    1.3554   -3.9196   -0.4367 H   0  0  0  0  0
    5.2929   -2.4056   -0.7358 H   0  0  0  0  0
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    4.4556   -2.0345    1.5133 H   0  0  0  0  0
    4.5735    3.2730    1.1690 H   0  0  0  0  0
    8.1917    0.9453    0.8190 H   0  0  0  0  0
    6.5376   -2.0162    1.0998 H   0  0  0  0  0
    7.1910    4.0161   -1.0384 H   0  0  0  0  0
    8.5804    3.0139   -0.6490 H   0  0  0  0  0
    9.3126    5.2966   -1.2575 H   0  0  0  0  0
   10.6367    4.0340    0.4428 H   0  0  0  0  0
   10.6938    5.7658    0.7618 H   0  0  0  0  0
   10.2640    4.5011    2.8664 H   0  0  0  0  0
    9.1725    2.5485    1.8736 H   0  0  0  0  0
    8.1401    3.2195    3.1252 H   0  0  0  0  0
    9.2559    6.7653    2.6242 H   0  0  0  0  0
    8.2092    5.7202    3.5818 H   0  0  0  0  0
    6.8861    6.9692    1.8783 H   0  0  0  0  0
    7.2568    6.5199   -0.5458 H   0  0  0  0  0
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    6.1244    4.6964    2.5195 H   0  0  0  0  0
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    1.6249    1.4662   -1.2100 H   0  0  0  0  0
    1.2748   -0.2534   -1.3703 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 12  1  0  0  0
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  3  9  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
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  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
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  8 38  1  0  0  0
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  9 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2348458

>  <PubChem CID>
71661529

>  <Formula>
C25H32O3

>  <Molecular Weight>
380.528000

>  <IUPAC Name>
(6aR,10aR)-3-(1-adamantyl)-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C25H32O3/c1-24(2)20-4-3-18(26)10-19(20)23-21(27)8-17(9-22(23)28-24)25-11-14-5-15(12-25)7-16(6-14)13-25/h8-9,14-16,19-20,27H,3-7,10-13H2,1-2H3/t14?,15?,16?,19-,20-,25?/m1/s1

>  <InChI Key>
CSBZGWGFNNIKFV-SQWXZCMASA-N

