
 CHEMBL3961653

 65 68  0  0  0  0  0  0  0  0999 V2000
    5.7345   -0.5130    0.6456 C   0  0  0  0  0
    5.6495    0.0854   -0.7709 C   0  0  0  0  0
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    4.8101    6.2629   -1.9413 C   0  0  0  0  0
    5.8848    6.7279   -1.0591 N   0  0  0  0  0
    6.0742    5.8218    0.0787 C   0  0  0  0  0
    6.2768    4.3596   -0.3157 C   0  0  0  0  0
    7.1257    7.0303   -1.7905 C   0  0  0  0  0
    8.1229    7.8697   -1.0081 C   0  0  0  0  0
    7.6938    8.8365   -0.0786 C   0  0  0  0  0
    8.6056    9.6239    0.6264 C   0  0  0  0  0
    9.9708    9.4767    0.3566 C   0  0  0  0  0
   10.4135    8.5402   -0.5806 C   0  0  0  0  0
    9.4948    7.7397   -1.2585 C   0  0  0  0  0
    8.2331   10.5767    1.5988 N   0  0  0  0  0
    6.9627   10.7903    2.1243 C   0  0  0  0  0
    5.9549   10.1483    1.8487 O   0  0  0  0  0
    6.9386   11.9455    3.1186 C   0  0  0  0  0
    5.5131   12.4712    3.3584 C   0  0  0  0  0
    5.0504   12.0872    4.6757 O   0  0  0  0  0
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    7.3991   10.8190    7.1824 C   0  0  0  0  0
    8.5432   10.7252    6.3751 C   0  0  0  0  0
    8.4946   11.0849    5.0246 C   0  0  0  0  0
    7.2903   11.5348    4.5049 C   0  0  0  0  0
    4.8153   -0.3211    1.2117 H   0  0  0  0  0
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    5.8901   -1.5970    0.6154 H   0  0  0  0  0
    7.8086    0.2963   -1.0298 H   0  0  0  0  0
    6.9373    0.0863   -2.5507 H   0  0  0  0  0
    7.1830   -1.2975   -1.4881 H   0  0  0  0  0
    3.5208   -0.3367   -1.0067 H   0  0  0  0  0
    4.5776   -1.6527   -1.5469 H   0  0  0  0  0
    4.3855   -0.2038   -2.5390 H   0  0  0  0  0
    5.1568    1.8715    0.2766 H   0  0  0  0  0
    4.2016    3.8647   -0.6514 H   0  0  0  0  0
    4.0989    4.5265   -3.0010 H   0  0  0  0  0
    5.8397    4.7431   -3.0853 H   0  0  0  0  0
    4.7092    6.9278   -2.8079 H   0  0  0  0  0
    3.8594    6.3514   -1.3990 H   0  0  0  0  0
    6.9063    6.1438    0.7151 H   0  0  0  0  0
    5.1850    5.8920    0.7195 H   0  0  0  0  0
    7.2430    4.2297   -0.8195 H   0  0  0  0  0
    6.3294    3.7566    0.5984 H   0  0  0  0  0
    6.8872    7.6183   -2.6867 H   0  0  0  0  0
    7.6091    6.1086   -2.1353 H   0  0  0  0  0
    6.6242    8.9475    0.0764 H   0  0  0  0  0
   10.7110   10.0802    0.8745 H   0  0  0  0  0
   11.4764    8.4334   -0.7820 H   0  0  0  0  0
    9.8543    7.0170   -1.9876 H   0  0  0  0  0
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    7.5742   12.7600    2.7533 H   0  0  0  0  0
    4.7805   12.1282    2.6202 H   0  0  0  0  0
    5.5067   13.5683    3.3262 H   0  0  0  0  0
    5.3011   11.3520    7.2578 H   0  0  0  0  0
    7.4497   10.5290    8.2289 H   0  0  0  0  0
    9.4733   10.3605    6.8052 H   0  0  0  0  0
    9.3842   10.9957    4.4114 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
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 21 22  1  0  0  0
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 22 24  1  0  0  0
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 24 25  1  0  0  0
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 25 61  1  0  0  0
 26 27  1  0  0  0
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 27 28  2  0  0  0
 28 29  1  0  0  0
 28 62  1  0  0  0
 29 30  2  0  0  0
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 31 32  2  0  0  0
 31 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3961653

>  <PubChem CID>
72705785

>  <Formula>
C26H33N3O3

>  <Molecular Weight>
435.568000

>  <IUPAC Name>
N-tert-butyl-1-[[3-(2,3-dihydro-1-benzofuran-3-carbonylamino)phenyl]methyl]piperidine-4-carboxamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)NC(=O)C1CCN(CC1)CC2=CC(=CC=C2)NC(=O)C3COC4=CC=CC=C34

>  <Isomeric SMILES>
CC(C)(C)NC(=O)C1CCN(CC1)CC2=CC(=CC=C2)NC(=O)C3COC4=CC=CC=C34

>  <InChI Std. ID>
InChI=1S/C26H33N3O3/c1-26(2,3)28-24(30)19-11-13-29(14-12-19)16-18-7-6-8-20(15-18)27-25(31)22-17-32-23-10-5-4-9-21(22)23/h4-10,15,19,22H,11-14,16-17H2,1-3H3,(H,27,31)(H,28,30)

>  <InChI Key>
BEFFRMBGYHPHKZ-UHFFFAOYSA-N

