
 CHEMBL215279

 68 71  0  0  0  0  0  0  0  0999 V2000
    7.0077   -4.2509    3.3134 C   0  0  0  0  0
    6.7881   -3.0356    2.4535 C   0  0  0  0  0
    6.0848   -3.1167    1.2337 C   0  0  0  0  0
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    6.2789    0.3450    0.0483 O   0  0  0  0  0
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    7.1920    2.5019   -0.4276 C   0  0  0  0  0
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   10.6906    3.5935   -1.2777 C   0  0  0  0  0
   10.8673    4.5906   -0.5858 O   0  0  0  0  0
   11.5216    3.3337   -2.3397 N   0  0  0  0  0
   11.2491    2.5067   -3.5083 C   0  0  0  0  0
   10.2433    3.1653   -4.4705 C   0  0  0  0  0
    9.9851    2.3574   -5.6682 N   0  0  0  0  0
    9.2835    1.1030   -5.3808 C   0  0  0  0  0
    8.7047    0.6876   -6.7269 C   0  0  0  0  0
    8.6929    1.9558   -7.5703 C   0  0  0  0  0
    9.1182    3.0606   -6.6188 C   0  0  0  0  0
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    4.0139    4.1379   -0.0323 O   0  0  0  0  0
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    4.4620    6.0753   -2.7349 C   0  0  0  0  0
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    5.4276    6.3614   -4.9299 C   0  0  0  0  0
    6.6844    6.0613   -4.4107 C   0  0  0  0  0
    6.8334    5.7735   -3.0505 C   0  0  0  0  0
    5.4875   -4.4123    0.7562 C   0  0  0  0  0
    6.0496   -4.7010    3.5934 H   0  0  0  0  0
    7.5356   -3.9992    4.2393 H   0  0  0  0  0
    7.6148   -4.9879    2.7778 H   0  0  0  0  0
    5.3792   -2.0001   -0.4853 H   0  0  0  0  0
    7.5192    0.2990    2.4449 H   0  0  0  0  0
    7.8308   -1.7137    3.8189 H   0  0  0  0  0
    8.2508    4.3564   -0.8272 H   0  0  0  0  0
   10.7144    0.8726   -0.9716 H   0  0  0  0  0
    8.7822   -0.5524   -0.4289 H   0  0  0  0  0
   12.2293    4.0526   -2.4489 H   0  0  0  0  0
   10.8937    1.5289   -3.1818 H   0  0  0  0  0
   12.2089    2.3569   -4.0137 H   0  0  0  0  0
   10.6615    4.1335   -4.7785 H   0  0  0  0  0
    9.3071    3.3890   -3.9421 H   0  0  0  0  0
    8.4693    1.2500   -4.6603 H   0  0  0  0  0
    9.9571    0.3337   -4.9912 H   0  0  0  0  0
    9.3270   -0.0762   -7.2072 H   0  0  0  0  0
    7.6969    0.2749   -6.6100 H   0  0  0  0  0
    9.4101    1.8586   -8.3937 H   0  0  0  0  0
    7.7072    2.1488   -8.0047 H   0  0  0  0  0
    9.6472    3.8622   -7.1446 H   0  0  0  0  0
    8.2357    3.4872   -6.1243 H   0  0  0  0  0
    5.2244    2.2456    0.0461 H   0  0  0  0  0
    6.8732    5.5845   -0.3534 H   0  0  0  0  0
    5.3184    6.2675   -0.1751 H   0  0  0  0  0
    3.5817    6.0882   -2.0933 H   0  0  0  0  0
    3.3353    6.6139   -4.4897 H   0  0  0  0  0
    5.3149    6.5946   -5.9845 H   0  0  0  0  0
    7.5550    6.0606   -5.0627 H   0  0  0  0  0
    7.8312    5.5706   -2.6720 H   0  0  0  0  0
    5.0534   -4.3101   -0.2439 H   0  0  0  0  0
    4.6907   -4.7323    1.4347 H   0  0  0  0  0
    6.2543   -5.1909    0.6999 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
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 20 21  1  0  0  0
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 25 26  1  0  0  0
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 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
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 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 31 32  2  0  0  0
 31 62  1  0  0  0
 32 33  1  0  0  0
 32 63  1  0  0  0
 33 34  2  0  0  0
 33 64  1  0  0  0
 34 65  1  0  0  0
 35 66  1  0  0  0
 35 67  1  0  0  0
 35 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL215279

>  <PubChem CID>
11655790

>  <Formula>
C29H33N3O3

>  <Molecular Weight>
471.601000

>  <IUPAC Name>
4-(3,4-dimethylphenoxy)-3-[(2-phenylacetyl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C=C(C=C1)OC2=C(C=C(C=C2)C(=O)NCCN3CCCC3)NC(=O)CC4=CC=CC=C4)C

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)OC2=C(C=C(C=C2)C(=O)NCCN3CCCC3)NC(=O)CC4=CC=CC=C4)C

>  <InChI Std. ID>
InChI=1S/C29H33N3O3/c1-21-10-12-25(18-22(21)2)35-27-13-11-24(29(34)30-14-17-32-15-6-7-16-32)20-26(27)31-28(33)19-23-8-4-3-5-9-23/h3-5,8-13,18,20H,6-7,14-17,19H2,1-2H3,(H,30,34)(H,31,33)

>  <InChI Key>
DWQLOSQJDHUBFO-UHFFFAOYSA-N

