
 CHEMBL2348469

 66 71  0  0  0  0  0  0  0  0999 V2000
    0.5148    1.8924    1.6460 C   0  0  0  0  0
    1.7577    1.2387    1.0105 C   0  0  0  0  0
    1.9883   -0.1616    1.6424 C   0  0  0  0  0
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    4.4288    0.2732    1.0995 C   0  0  0  0  0
    4.1085    1.6322    1.1340 C   0  0  0  0  0
    2.8463    2.1205    1.3367 O   0  0  0  0  0
    5.0981    2.6180    0.9983 C   0  0  0  0  0
    6.4516    2.2926    0.8091 C   0  0  0  0  0
    6.7699    0.9296    0.7948 C   0  0  0  0  0
    5.7849   -0.0513    0.9575 C   0  0  0  0  0
    6.2535   -1.3373    0.9928 O   0  0  0  0  0
    7.5061    3.3965    0.6380 C   0  0  0  0  0
    7.5090    4.3416    1.8761 C   0  0  0  0  0
    8.5236    5.4861    1.7002 C   0  0  0  0  0
    8.1622    6.2965    0.4447 C   0  0  0  0  0
    8.2031    5.3918   -0.7976 C   0  0  0  0  0
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    9.6135    4.8048   -0.9501 C   0  0  0  0  0
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    1.0203   -5.4689    0.0121 O   0  0  0  0  0
    1.5697    1.2731   -0.5177 C   0  0  0  0  0
    0.6114    1.9348    2.7371 H   0  0  0  0  0
   -0.4065    1.3555    1.3990 H   0  0  0  0  0
    0.4044    2.9304    1.3102 H   0  0  0  0  0
    2.0593    0.0061    2.7298 H   0  0  0  0  0
    0.0694   -0.9857    2.2168 H   0  0  0  0  0
    0.2969   -0.9498    0.4822 H   0  0  0  0  0
    0.3850   -3.2518    1.3772 H   0  0  0  0  0
    1.7257   -2.8139    2.4140 H   0  0  0  0  0
    2.8912   -3.7424    0.6701 H   0  0  0  0  0
    4.1792   -2.1114   -0.2770 H   0  0  0  0  0
    2.8477   -1.1427   -0.8223 H   0  0  0  0  0
    3.6630   -1.3964    2.1126 H   0  0  0  0  0
    4.7830    3.6590    1.0341 H   0  0  0  0  0
    7.7938    0.5867    0.6761 H   0  0  0  0  0
    5.6065   -1.8985    1.4472 H   0  0  0  0  0
    7.7469    3.7715    2.7842 H   0  0  0  0  0
    6.5171    4.7806    2.0407 H   0  0  0  0  0
    8.4975    6.1388    2.5801 H   0  0  0  0  0
    7.1637    6.7366    0.5560 H   0  0  0  0  0
    8.8652    7.1300    0.3229 H   0  0  0  0  0
    7.9504    5.9775   -1.6886 H   0  0  0  0  0
    6.1807    4.6802   -0.5664 H   0  0  0  0  0
    7.1944    3.6100   -1.5211 H   0  0  0  0  0
   10.3425    5.6112   -1.0973 H   0  0  0  0  0
    9.6606    4.1669   -1.8412 H   0  0  0  0  0
   10.9831    3.5715    0.1865 H   0  0  0  0  0
   10.2077    4.3281    2.4318 H   0  0  0  0  0
   10.6671    5.7066    1.4353 H   0  0  0  0  0
    9.0217    2.1899   -0.4018 H   0  0  0  0  0
    9.2442    2.2533    1.3479 H   0  0  0  0  0
    2.3189   -3.3662   -1.8031 H   0  0  0  0  0
    0.8089   -2.6106   -1.2716 H   0  0  0  0  0
    0.4064   -4.9926   -1.8550 H   0  0  0  0  0
    2.4720    0.9664   -1.0535 H   0  0  0  0  0
    1.3754    2.2998   -0.8523 H   0  0  0  0  0
    0.7351    0.6541   -0.8559 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
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
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 20 21  1  0  0  0
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 30 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2348469

>  <PubChem CID>
71661891

>  <Formula>
C27H36O3

>  <Molecular Weight>
408.582000

>  <IUPAC Name>
2-[(6aR,9S,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?/m1/s1

>  <InChI Key>
CGQWUYOPAIRUAK-RRLKHSHUSA-N

