
 CHEMBL434542

 70 73  0  0  0  0  0  0  0  0999 V2000
    1.4851    0.4641    1.9453 C   0  0  0  0  0
    2.8982    0.8698    2.3163 C   0  0  0  0  0
    3.3141    2.0547    1.5946 N   0  0  0  0  0
    4.6556    2.3588    1.4636 C   0  0  0  0  0
    5.5551    1.6384    1.8810 O   0  0  0  0  0
    4.9834    3.6527    0.8017 C   0  0  0  0  0
    6.2159    4.2568    1.0860 C   0  0  0  0  0
    6.5651    5.4711    0.4873 C   0  0  0  0  0
    5.6830    6.0909   -0.4034 C   0  0  0  0  0
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    6.0234    7.4080   -1.0109 C   0  0  0  0  0
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    4.3834   10.7834   -0.6979 C   0  0  0  0  0
    3.2167   10.0771   -1.3999 C   0  0  0  0  0
    2.6492    9.1405   -0.3308 C   0  0  0  0  0
    3.5178    9.4019    0.9088 C   0  0  0  0  0
    4.7686    8.4853    0.9478 C   0  0  0  0  0
    4.0050   10.7873    0.7359 N   0  0  0  0  0
    2.9931   11.8154    1.0449 C   0  0  0  0  0
    2.6946   11.9271    2.5529 C   0  0  0  0  0
    1.6444   12.9778    2.8502 C   0  0  0  0  0
    1.9784   14.2014    3.2907 C   0  0  0  0  0
    0.2103   12.5693    2.6598 C   0  0  0  0  0
    6.7835    7.4636   -2.3008 C   0  0  0  0  0
    6.4648    6.5598   -3.3319 C   0  0  0  0  0
    7.1583    6.5660   -4.5497 C   0  0  0  0  0
    8.1758    7.5024   -4.7533 C   0  0  0  0  0
    8.5268    8.3852   -3.7327 C   0  0  0  0  0
    7.8547    8.3445   -2.5074 C   0  0  0  0  0
    6.8508    5.5928   -5.6403 C   0  0  0  0  0
    7.3923    5.7117   -6.7375 O   0  0  0  0  0
    5.8884    4.4656   -5.3653 C   0  0  0  0  0
    1.1941   -0.4432    2.4832 H   0  0  0  0  0
    1.4037    0.2688    0.8709 H   0  0  0  0  0
    0.7710    1.2558    2.1953 H   0  0  0  0  0
    3.5935    0.0515    2.0999 H   0  0  0  0  0
    2.9635    1.0941    3.3861 H   0  0  0  0  0
    2.6444    2.8069    1.5060 H   0  0  0  0  0
    6.9070    3.7842    1.7823 H   0  0  0  0  0
    7.5191    5.9345    0.7289 H   0  0  0  0  0
    3.7675    5.9435   -1.4003 H   0  0  0  0  0
    3.1708    3.7901   -0.3874 H   0  0  0  0  0
    5.9624   10.0097   -1.9228 H   0  0  0  0  0
    6.5005   10.4551   -0.3000 H   0  0  0  0  0
    4.5506   11.7938   -1.0887 H   0  0  0  0  0
    2.4513   10.8000   -1.7043 H   0  0  0  0  0
    3.5284    9.5312   -2.2969 H   0  0  0  0  0
    1.6030    9.4024   -0.1343 H   0  0  0  0  0
    2.6698    8.0951   -0.6522 H   0  0  0  0  0
    2.9559    9.2470    1.8341 H   0  0  0  0  0
    5.4327    8.8085    1.7612 H   0  0  0  0  0
    4.4275    7.4829    1.2181 H   0  0  0  0  0
    2.0610   11.6544    0.4917 H   0  0  0  0  0
    3.3834   12.7876    0.7158 H   0  0  0  0  0
    3.6245   12.1600    3.0876 H   0  0  0  0  0
    2.3443   10.9730    2.9623 H   0  0  0  0  0
    3.0160   14.4870    3.4360 H   0  0  0  0  0
    1.2259   14.9513    3.5156 H   0  0  0  0  0
   -0.0478   11.7611    3.3522 H   0  0  0  0  0
    0.0382   12.2184    1.6379 H   0  0  0  0  0
   -0.4804   13.3994    2.8434 H   0  0  0  0  0
    5.6640    5.8450   -3.1759 H   0  0  0  0  0
    8.7116    7.5361   -5.7001 H   0  0  0  0  0
    9.3308    9.0999   -3.8889 H   0  0  0  0  0
    8.1740    9.0203   -1.7173 H   0  0  0  0  0
    4.8953    4.8587   -5.1326 H   0  0  0  0  0
    6.2620    3.8403   -4.5501 H   0  0  0  0  0
    5.8013    3.8402   -6.2595 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8  9  2  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
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 11 44  1  0  0  0
 12 26  1  0  0  0
 12 13  2  0  0  0
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 27 28  1  0  0  0
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 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 29 65  1  0  0  0
 30 31  2  0  0  0
 30 66  1  0  0  0
 31 67  1  0  0  0
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 34 68  1  0  0  0
 34 69  1  0  0  0
 34 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL434542

>  <PubChem CID>
44395612

>  <Formula>
C30H36N2O2

>  <Molecular Weight>
456.630000

>  <IUPAC Name>
4-[(3-acetylphenyl)-[8-(3-methylbut-3-enyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-N-ethylbenzamide

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCNC(=O)C1=CC=C(C=C1)C(=C2CC3CCC(C2)N3CCC(=C)C)C4=CC(=CC=C4)C(=O)C

>  <Isomeric SMILES>
CCNC(=O)C1=CC=C(C=C1)C(=C2CC3CCC(C2)N3CCC(=C)C)C4=CC(=CC=C4)C(=O)C

>  <InChI Std. ID>
InChI=1S/C30H36N2O2/c1-5-31-30(34)23-11-9-22(10-12-23)29(25-8-6-7-24(17-25)21(4)33)26-18-27-13-14-28(19-26)32(27)16-15-20(2)3/h6-12,17,27-28H,2,5,13-16,18-19H2,1,3-4H3,(H,31,34)

>  <InChI Key>
BNEJMAVUXISIQN-UHFFFAOYSA-N

