
 CHEMBL2346682

 62 67  0  0  0  0  0  0  0  0999 V2000
    0.5591    1.1083    0.5662 C   0  0  0  0  0
    1.9749    0.5926    0.2435 C   0  0  0  0  0
    2.2409   -0.7291    1.0158 C   0  0  0  0  0
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    3.0260   -3.4141   -0.1333 C   0  0  0  0  0
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    3.7161   -1.1878    0.9151 C   0  0  0  0  0
    4.6599   -0.0068    0.9171 C   0  0  0  0  0
    4.1792    1.2996    0.8334 C   0  0  0  0  0
    2.8566    1.6292    0.7130 O   0  0  0  0  0
    5.0465    2.3996    0.9136 C   0  0  0  0  0
    6.4332    2.2462    1.0668 C   0  0  0  0  0
    6.9129    0.9273    1.1283 C   0  0  0  0  0
    6.0401   -0.1690    1.0809 C   0  0  0  0  0
    6.5459   -1.4318    1.2345 O   0  0  0  0  0
    7.3904    3.4497    1.1288 C   0  0  0  0  0
    8.0700    3.6318   -0.2565 C   0  0  0  0  0
    9.0563    4.8154   -0.2392 C   0  0  0  0  0
   10.1407    4.5600    0.8195 C   0  0  0  0  0
    9.4984    4.4261    2.2101 C   0  0  0  0  0
    8.5106    3.2467    2.1975 C   0  0  0  0  0
    8.7443    5.7158    2.5533 C   0  0  0  0  0
    7.6581    5.9742    1.5026 C   0  0  0  0  0
    8.3045    6.1078    0.1152 C   0  0  0  0  0
    6.6740    4.7927    1.4806 C   0  0  0  0  0
    2.5227   -3.7134   -1.4369 O   0  0  0  0  0
    2.1061    0.5194   -1.2888 C   0  0  0  0  0
    0.4223    1.2201    1.6484 H   0  0  0  0  0
   -0.2218    0.4445    0.1829 H   0  0  0  0  0
    0.3995    2.1047    0.1358 H   0  0  0  0  0
    2.0988   -0.4877    2.0826 H   0  0  0  0  0
    0.3749   -1.7728    1.3645 H   0  0  0  0  0
    0.8368   -1.7574   -0.3239 H   0  0  0  0  0
    1.0856   -3.9988    0.6437 H   0  0  0  0  0
    2.1974   -3.3803    1.8662 H   0  0  0  0  0
    3.6280   -4.2746    0.1818 H   0  0  0  0  0
    4.9596   -2.5187   -0.2914 H   0  0  0  0  0
    3.7640   -1.6771   -1.2124 H   0  0  0  0  0
    3.9326   -1.7392    1.8440 H   0  0  0  0  0
    4.5905    3.3833    0.8445 H   0  0  0  0  0
    7.9778    0.7410    1.2194 H   0  0  0  0  0
    7.5072   -1.3726    1.3575 H   0  0  0  0  0
    7.3105    3.7992   -1.0322 H   0  0  0  0  0
    8.6077    2.7187   -0.5442 H   0  0  0  0  0
    9.5212    4.9194   -1.2261 H   0  0  0  0  0
   10.6978    3.6480    0.5729 H   0  0  0  0  0
   10.8644    5.3842    0.8198 H   0  0  0  0  0
   10.2778    4.2452    2.9589 H   0  0  0  0  0
    9.0897    2.3368    2.0043 H   0  0  0  0  0
    8.0628    3.1238    3.1925 H   0  0  0  0  0
    9.4423    6.5613    2.5884 H   0  0  0  0  0
    8.2930    5.6339    3.5496 H   0  0  0  0  0
    7.1205    6.8967    1.7488 H   0  0  0  0  0
    7.5355    6.3137   -0.6394 H   0  0  0  0  0
    8.9958    6.9593    0.1048 H   0  0  0  0  0
    6.1735    4.7107    2.4547 H   0  0  0  0  0
    5.8975    5.0267    0.7417 H   0  0  0  0  0
    2.0233   -4.5461   -1.3742 H   0  0  0  0  0
    3.1367    0.3429   -1.6090 H   0  0  0  0  0
    1.8309    1.4812   -1.7404 H   0  0  0  0  0
    1.4658   -0.2480   -1.7313 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 11  1  0  0  0
  2 28  1  0  0  0
  3  8  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
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6 27  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
 10 12  1  0  0  0
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 12 13  2  0  0  0
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 26 57  1  0  0  0
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 28 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2346682

>  <PubChem CID>
71661715

>  <Formula>
C25H34O3

>  <Molecular Weight>
382.544000

>  <IUPAC Name>
(6aR,9S,10aR)-3-(1-adamantyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C25H34O3/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/h8-9,14-16,18-20,26-27H,3-7,10-13H2,1-2H3/t14?,15?,16?,18-,19+,20+,25?/m0/s1

>  <InChI Key>
FIOLTGYCZDBRGO-ORTZFGNASA-N

