
 CHEMBL396031

 67 70  0  0  0  0  0  0  0  0999 V2000
   -1.4375    1.9018    1.5322 C   0  0  0  0  0
   -2.2101    1.5489    2.7959 C   0  0  0  0  0
   -3.0863    0.3195    2.5749 C   0  0  0  0  0
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   -2.2859   -1.8889    4.4666 C   0  0  0  0  0
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   -0.9398   -3.0164    2.6894 C   0  0  0  0  0
   -1.3114   -3.5338    1.6364 O   0  0  0  0  0
   -0.0071   -3.6201    3.5100 N   0  0  0  0  0
    0.5600   -4.9313    3.2035 C   0  0  0  0  0
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    2.6832   -6.2337    2.8788 C   0  0  0  0  0
    2.2061   -7.1805    3.8845 N   0  0  0  0  0
    0.7521   -7.3358    3.9222 C   0  0  0  0  0
    0.0867   -5.9901    4.2100 C   0  0  0  0  0
    2.9679   -7.6954    4.9273 C   0  0  0  0  0
    2.4635   -8.3404    5.8474 O   0  0  0  0  0
    4.4680   -7.4496    4.8763 C   0  0  0  0  0
    5.1731   -8.0431    6.0972 C   0  0  0  0  0
    6.6659   -7.8739    6.0340 C   0  0  0  0  0
    7.2740   -6.6787    6.4074 C   0  0  0  0  0
    8.6060   -6.4592    6.3784 N   0  0  0  0  0
    9.3760   -7.4845    5.9595 C   0  0  0  0  0
    8.8746   -8.7115    5.5561 C   0  0  0  0  0
    7.4970   -8.9061    5.5908 C   0  0  0  0  0
    6.5004   -5.6611    6.8164 F   0  0  0  0  0
   -2.1410    2.1859    0.7388 H   0  0  0  0  0
   -0.7970    2.7715    1.7148 H   0  0  0  0  0
   -2.8401    2.3981    3.0850 H   0  0  0  0  0
   -1.5121    1.3725    3.6222 H   0  0  0  0  0
   -3.6534    0.1087    3.4866 H   0  0  0  0  0
   -3.8403    0.5685    1.8157 H   0  0  0  0  0
   -3.0594   -1.6354    1.7198 H   0  0  0  0  0
   -0.7927   -1.3496    0.5442 H   0  0  0  0  0
   -2.1220   -0.3452    0.0115 H   0  0  0  0  0
    0.1951    0.5213    1.7997 H   0  0  0  0  0
   -0.0942    0.9833    0.1265 H   0  0  0  0  0
   -0.5955   -1.0426    3.4344 H   0  0  0  0  0
   -1.0099   -0.6701    5.7298 H   0  0  0  0  0
   -2.3471   -1.0324    7.7702 H   0  0  0  0  0
   -4.3926   -2.4305    7.6963 H   0  0  0  0  0
   -5.0939   -3.4913    5.5670 H   0  0  0  0  0
   -3.7676   -3.1608    3.5187 H   0  0  0  0  0
    0.1300   -3.2387    4.4388 H   0  0  0  0  0
    0.2124   -5.2393    2.2089 H   0  0  0  0  0
    2.4747   -4.4714    4.1116 H   0  0  0  0  0
    2.4103   -4.1490    2.3790 H   0  0  0  0  0
    2.3579   -6.6005    1.8977 H   0  0  0  0  0
    3.7728   -6.1764    2.8530 H   0  0  0  0  0
    0.4349   -7.7192    2.9448 H   0  0  0  0  0
    0.4483   -8.0725    4.6724 H   0  0  0  0  0
   -1.0036   -6.0969    4.1662 H   0  0  0  0  0
    0.3344   -5.6696    5.2305 H   0  0  0  0  0
    4.6515   -6.3702    4.8426 H   0  0  0  0  0
    4.8614   -7.9061    3.9602 H   0  0  0  0  0
    4.9336   -9.1102    6.1932 H   0  0  0  0  0
    4.7958   -7.5750    7.0159 H   0  0  0  0  0
   10.4450   -7.2892    5.9554 H   0  0  0  0  0
    9.5425   -9.4999    5.2259 H   0  0  0  0  0
    7.0794   -9.8612    5.2814 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7 14  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 11  2  0  0  0
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 27 28  2  0  0  0
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 29 30  2  0  0  0
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 30 65  1  0  0  0
 31 32  2  0  0  0
 31 66  1  0  0  0
 32 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL396031

>  <PubChem CID>
44430554

>  <Formula>
C27H34FN3O2

>  <Molecular Weight>
451.586000

>  <IUPAC Name>
2-cyclohexyl-N-[1-[3-(2-fluoropyridin-3-yl)propanoyl]piperidin-4-yl]-2-phenylacetamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC(CC1)C(C2=CC=CC=C2)C(=O)NC3CCN(CC3)C(=O)CCC4=C(N=CC=C4)F

>  <Isomeric SMILES>
C1CCC(CC1)C(C2=CC=CC=C2)C(=O)NC3CCN(CC3)C(=O)CCC4=C(N=CC=C4)F

>  <InChI Std. ID>
InChI=1S/C27H34FN3O2/c28-26-22(12-7-17-29-26)13-14-24(32)31-18-15-23(16-19-31)30-27(33)25(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1,3-4,7-9,12,17,21,23,25H,2,5-6,10-11,13-16,18-19H2,(H,30,33)

>  <InChI Key>
CJZFPYIBTMCQPN-UHFFFAOYSA-N

