
 CHEMBL2348466

 66 71  0  0  0  0  0  0  0  0999 V2000
    0.5611    1.9169    1.5521 C   0  0  0  0  0
    1.8053    1.2334    0.9515 C   0  0  0  0  0
    1.9865   -0.1706    1.5912 C   0  0  0  0  0
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    2.9056    2.0900    1.3063 O   0  0  0  0  0
    5.1792    2.5341    1.0352 C   0  0  0  0  0
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    5.7979   -0.1523    0.9871 C   0  0  0  0  0
    6.2340   -1.4496    1.0242 O   0  0  0  0  0
    7.6207    3.2506    0.7668 C   0  0  0  0  0
    7.6269    4.1496    2.0386 C   0  0  0  0  0
    8.6861    5.2618    1.9291 C   0  0  0  0  0
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    9.8125    4.6407   -0.7211 C   0  0  0  0  0
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    1.6588    1.2675   -0.5812 C   0  0  0  0  0
    0.6287    1.9589    2.6453 H   0  0  0  0  0
   -0.3653    1.4011    1.2805 H   0  0  0  0  0
    0.4841    2.9565    1.2121 H   0  0  0  0  0
    2.0363   -0.0022    2.6797 H   0  0  0  0  0
    0.0341   -0.9441    2.1210 H   0  0  0  0  0
    0.3051   -0.9214    0.3921 H   0  0  0  0  0
    0.3126   -3.2203    1.2980 H   0  0  0  0  0
    1.6381   -2.8118    2.3659 H   0  0  0  0  0
    2.8242   -3.7762    0.6576 H   0  0  0  0  0
    4.1720   -2.1817   -0.2709 H   0  0  0  0  0
    2.8766   -1.1838   -0.8496 H   0  0  0  0  0
    3.6210   -1.4420    2.1029 H   0  0  0  0  0
    4.8907    3.5827    1.0763 H   0  0  0  0  0
    7.8276    0.4351    0.7595 H   0  0  0  0  0
    5.5672   -1.9950    1.4690 H   0  0  0  0  0
    7.8218    3.5391    2.9304 H   0  0  0  0  0
    6.6467    4.6173    2.1952 H   0  0  0  0  0
    8.6627    5.8817    2.8325 H   0  0  0  0  0
    7.4008    6.6048    0.8037 H   0  0  0  0  0
    9.1207    6.9410    0.6229 H   0  0  0  0  0
    8.2091    5.8991   -1.4501 H   0  0  0  0  0
    6.3691    4.6260   -0.4151 H   0  0  0  0  0
    7.3647    3.5558   -1.3887 H   0  0  0  0  0
   10.5726    5.4251   -0.8221 H   0  0  0  0  0
    9.8574    4.0349   -1.6345 H   0  0  0  0  0
   11.1115    3.3180    0.3974 H   0  0  0  0  0
   10.3099    4.0159    2.6528 H   0  0  0  0  0
   10.8422    5.4135    1.7215 H   0  0  0  0  0
    9.1168    2.0297   -0.2842 H   0  0  0  0  0
    9.3035    2.0235    1.4710 H   0  0  0  0  0
    2.3307   -3.4009   -1.8292 H   0  0  0  0  0
    0.8224   -2.6098   -1.3478 H   0  0  0  0  0
    0.4266   -5.0049   -1.9469 H   0  0  0  0  0
    2.5673    0.9378   -1.0923 H   0  0  0  0  0
    1.4973    2.2973   -0.9236 H   0  0  0  0  0
    0.8192    0.6668   -0.9397 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  2 30  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6 27  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
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  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2348466

>  <PubChem CID>
71661888

>  <Formula>
C27H36O3

>  <Molecular Weight>
408.582000

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

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

>  <InChI Std. ID>
InChI=1S/C27H36O3/c1-26(2)22-4-3-16(5-6-28)10-21(22)25-23(29)11-20(12-24(25)30-26)27-13-17-7-18(14-27)9-19(8-17)15-27/h6,11-12,16-19,21-22,29H,3-5,7-10,13-15H2,1-2H3/t16-,17?,18?,19?,21+,22+,27?/m0/s1

>  <InChI Key>
CGQWUYOPAIRUAK-LBQFLQTFSA-N

