
 CHEMBL2348472

 63 68  0  0  0  0  0  0  0  0999 V2000
    0.6305    1.2678    1.8359 C   0  0  0  0  0
    1.7954    0.6956    0.9990 C   0  0  0  0  0
    2.2714   -0.6524    1.6045 C   0  0  0  0  0
    1.2378   -1.7924    1.6012 C   0  0  0  0  0
    1.2326   -2.6402    0.3692 C   0  0  0  0  0
    2.2400   -2.6767   -0.5177 C   0  0  0  0  0
    3.4942   -1.8550   -0.3444 C   0  0  0  0  0
    3.6154   -1.1251    1.0134 C   0  0  0  0  0
    4.5936    0.0238    0.9380 C   0  0  0  0  0
    4.1264    1.3381    0.9743 C   0  0  0  0  0
    2.8171    1.7033    1.1089 O   0  0  0  0  0
    5.0086    2.4279    0.9082 C   0  0  0  0  0
    6.3936    2.2562    0.7890 C   0  0  0  0  0
    6.8575    0.9328    0.7466 C   0  0  0  0  0
    5.9798   -0.1560    0.8269 C   0  0  0  0  0
    6.5810   -1.3835    0.7983 O   0  0  0  0  0
    7.3710    3.4387    0.7094 C   0  0  0  0  0
    8.1586    3.3945   -0.6328 C   0  0  0  0  0
    9.1772    4.5460   -0.7182 C   0  0  0  0  0
   10.1672    4.4357    0.4532 C   0  0  0  0  0
    9.4150    4.5265    1.7906 C   0  0  0  0  0
    8.3959    3.3754    1.8804 C   0  0  0  0  0
    8.6767    5.8704    1.8655 C   0  0  0  0  0
    7.6840    5.9843    0.7006 C   0  0  0  0  0
    8.4391    5.8894   -0.6323 C   0  0  0  0  0
    6.6710    4.8320    0.7876 C   0  0  0  0  0
    2.1793   -3.5340   -1.7498 C   0  0  0  0  0
    2.9683   -4.6912   -1.5303 O   0  0  0  0  0
    1.3333    0.6657   -0.4635 C   0  0  0  0  0
    0.8996    1.3166    2.8975 H   0  0  0  0  0
   -0.2884    0.6840    1.7350 H   0  0  0  0  0
    0.4053    2.2987    1.5350 H   0  0  0  0  0
    2.4765   -0.4338    2.6658 H   0  0  0  0  0
    0.2280   -1.4082    1.7694 H   0  0  0  0  0
    1.4471   -2.4584    2.4488 H   0  0  0  0  0
    0.3504   -3.2600    0.2176 H   0  0  0  0  0
    4.3601   -2.5198   -0.4593 H   0  0  0  0  0
    3.5636   -1.1450   -1.1768 H   0  0  0  0  0
    4.0097   -1.8517    1.7394 H   0  0  0  0  0
    4.5652    3.4188    0.9528 H   0  0  0  0  0
    7.9216    0.7228    0.6570 H   0  0  0  0  0
    5.9378   -2.0770    1.0096 H   0  0  0  0  0
    7.4623    3.4529   -1.4800 H   0  0  0  0  0
    8.6963    2.4442   -0.7422 H   0  0  0  0  0
    9.7211    4.4857   -1.6676 H   0  0  0  0  0
   10.7152    3.4876    0.3937 H   0  0  0  0  0
   10.9127    5.2383    0.3884 H   0  0  0  0  0
   10.1275    4.4522    2.6199 H   0  0  0  0  0
    8.9437    2.4247    1.8741 H   0  0  0  0  0
    7.8704    3.4206    2.8438 H   0  0  0  0  0
    9.3960    6.6978    1.8272 H   0  0  0  0  0
    8.1458    5.9548    2.8218 H   0  0  0  0  0
    7.1567    6.9433    0.7582 H   0  0  0  0  0
    7.7370    5.9864   -1.4695 H   0  0  0  0  0
    9.1533    6.7174   -0.7183 H   0  0  0  0  0
    6.1114    4.9255    1.7280 H   0  0  0  0  0
    5.9452    4.9411   -0.0293 H   0  0  0  0  0
    2.5699   -2.9984   -2.6206 H   0  0  0  0  0
    1.1570   -3.8477   -1.9866 H   0  0  0  0  0
    2.6035   -5.1271   -0.7408 H   0  0  0  0  0
    2.1537    0.4535   -1.1518 H   0  0  0  0  0
    0.9622    1.6532   -0.7660 H   0  0  0  0  0
    0.5266   -0.0532   -0.6297 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  2 29  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6 27  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
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 17 18  1  0  0  0
 17 22  1  0  0  0
 17 26  1  0  0  0
 18 19  1  0  0  0
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 18 44  1  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
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 20 21  1  0  0  0
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 21 22  1  0  0  0
 21 23  1  0  0  0
 21 48  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 23 52  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 53  1  0  0  0
 25 54  1  0  0  0
 25 55  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 27 59  1  0  0  0
 28 60  1  0  0  0
 29 61  1  0  0  0
 29 62  1  0  0  0
 29 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2348472

>  <PubChem CID>
71662074

>  <Formula>
C26H34O3

>  <Molecular Weight>
394.555000

>  <IUPAC Name>
(6aR,10aR)-3-(1-adamantyl)-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1(C2CC=C(CC2C3=C(O1)C=C(C=C3O)C45CC6CC(C4)CC(C6)C5)CO)C

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

>  <InChI Std. ID>
InChI=1S/C26H34O3/c1-25(2)21-4-3-15(14-27)8-20(21)24-22(28)9-19(10-23(24)29-25)26-11-16-5-17(12-26)7-18(6-16)13-26/h3,9-10,16-18,20-21,27-28H,4-8,11-14H2,1-2H3/t16?,17?,18?,20-,21-,26?/m1/s1

>  <InChI Key>
BEKIHJWTKDNKTE-OKFSJJLXSA-N

