
 CHEMBL3730179

 65 69  0  0  0  0  0  0  0  0999 V2000
    3.0423   -4.6530    4.2753 C   0  0  0  0  0
    3.3584   -4.5075    2.8160 C   0  0  0  0  0
    3.0492   -5.5392    1.9215 C   0  0  0  0  0
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    4.1968   -3.1670    0.9572 C   0  0  0  0  0
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    4.8378   -1.8824    0.4650 C   0  0  0  0  0
    6.3327   -1.9762    0.4370 C   0  0  0  0  0
    7.2450   -1.1949    1.0489 C   0  0  0  0  0
    6.9123   -0.0714    2.0172 C   0  0  0  0  0
    7.4680   -0.4928    3.3863 C   0  0  0  0  0
    8.9806   -0.7391    3.2689 C   0  0  0  0  0
    9.4678   -0.4807    1.8929 N   0  0  0  0  0
    8.7605   -1.4264    0.9448 C   0  0  0  0  0
    9.4813   -1.5128   -0.4760 C   0  0  0  0  0
    9.3616   -2.9014   -1.1318 C   0  0  0  0  0
    8.3873   -3.2142   -2.0941 C   0  0  0  0  0
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    9.1856   -5.4900   -2.2392 C   0  0  0  0  0
   10.1706   -5.1991   -1.3003 C   0  0  0  0  0
   10.2546   -3.9183   -0.7474 C   0  0  0  0  0
    9.3391   -0.3596   -1.4754 C   0  0  0  0  0
    8.1038    0.1543   -1.8930 C   0  0  0  0  0
    8.0336    1.1856   -2.8344 C   0  0  0  0  0
    9.1974    1.7213   -3.3769 C   0  0  0  0  0
   10.4350    1.2230   -2.9842 C   0  0  0  0  0
   10.5045    0.1884   -2.0484 C   0  0  0  0  0
    9.1592    0.9273    1.5612 C   0  0  0  0  0
    7.6490    1.1923    1.5604 C   0  0  0  0  0
    4.4198   -1.5769   -0.8655 O   0  0  0  0  0
    2.9925   -6.5286   -0.3898 C   0  0  0  0  0
    3.6719   -3.9941    4.8824 H   0  0  0  0  0
    3.2292   -5.6788    4.6104 H   0  0  0  0  0
    1.9930   -4.4028    4.4581 H   0  0  0  0  0
    2.5881   -6.4528    2.2931 H   0  0  0  0  0
    4.1534   -4.1375   -0.9732 H   0  0  0  0  0
    4.1562   -2.5150    3.0151 H   0  0  0  0  0
    4.4802   -1.0552    1.0828 H   0  0  0  0  0
    6.6899   -2.8089   -0.1609 H   0  0  0  0  0
    5.8429    0.1344    2.0972 H   0  0  0  0  0
    7.2748    0.2926    4.1269 H   0  0  0  0  0
    6.9672   -1.4028    3.7396 H   0  0  0  0  0
    9.5190   -0.0983    3.9792 H   0  0  0  0  0
    9.2223   -1.7669    3.5679 H   0  0  0  0  0
    8.9257   -2.4201    1.3904 H   0  0  0  0  0
   10.5472   -1.4690   -0.1948 H   0  0  0  0  0
    7.6713   -2.4675   -2.4280 H   0  0  0  0  0
    7.5217   -4.7200   -3.3657 H   0  0  0  0  0
    9.1146   -6.4874   -2.6641 H   0  0  0  0  0
   10.8750   -5.9690   -0.9945 H   0  0  0  0  0
   11.0310   -3.7173   -0.0108 H   0  0  0  0  0
    7.1708   -0.2470   -1.5099 H   0  0  0  0  0
    7.0637    1.5618   -3.1480 H   0  0  0  0  0
    9.1400    2.5197   -4.1112 H   0  0  0  0  0
   11.3479    1.6312   -3.4084 H   0  0  0  0  0
   11.4850   -0.1918   -1.7655 H   0  0  0  0  0
    9.6039    1.2204    0.6074 H   0  0  0  0  0
    9.6439    1.5849    2.2953 H   0  0  0  0  0
    7.4200    2.0233    2.2388 H   0  0  0  0  0
    7.3113    1.4932    0.5626 H   0  0  0  0  0
    3.4684   -1.7721   -0.9020 H   0  0  0  0  0
    3.5880   -6.4686   -1.3066 H   0  0  0  0  0
    1.9327   -6.4722   -0.6573 H   0  0  0  0  0
    3.1941   -7.5035    0.0662 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 38  1  0  0  0
  8 31  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 11 41  1  0  0  0
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 13 14  1  0  0  0
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 15 16  1  0  0  0
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 18 19  1  0  0  0
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 20 21  1  0  0  0
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 21 22  2  0  0  0
 21 51  1  0  0  0
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 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 25 26  2  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 27 28  2  0  0  0
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 28 57  1  0  0  0
 29 30  1  0  0  0
 29 58  1  0  0  0
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 30 60  1  0  0  0
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 32 63  1  0  0  0
 32 64  1  0  0  0
 32 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3730179

>  <PubChem CID>
44210958

>  <Formula>
C30H33NO

>  <Molecular Weight>
423.600000

>  <IUPAC Name>
(2E)-2-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-ylidene)-1-(3,5-dimethylphenyl)ethanol

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC(=CC(=C1)C(C=C2C3CCN(C2C(C4=CC=CC=C4)C5=CC=CC=C5)CC3)O)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1)C(/C=C/2\C3CCN(C2C(C4=CC=CC=C4)C5=CC=CC=C5)CC3)O)C

>  <InChI Std. ID>
InChI=1S/C30H33NO/c1-21-17-22(2)19-26(18-21)28(32)20-27-23-13-15-31(16-14-23)30(27)29(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-12,17-20,23,28-30,32H,13-16H2,1-2H3/b27-20+

>  <InChI Key>
OZBJHOWASPNNLC-NHFJDJAPSA-N

