
 CHEMBL2180495

 55 57  0  0  0  0  0  0  0  0999 V2000
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    3.0694    2.4238   -0.8446 C   0  0  0  0  0
    2.5078    2.8050   -2.2267 C   0  0  0  0  0
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    4.5440   -1.8517   -7.3427 C   0  0  0  0  0
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    4.4130    0.8834   -6.8524 C   0  0  0  0  0
    7.2264   -1.9482   -7.0596 Cl  0  0  0  0  0
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    2.2551    5.2468   -2.5537 C   0  0  0  0  0
    3.3545    5.3290   -3.1058 O   0  0  0  0  0
    1.4542    6.5017   -2.2523 C   0  0  0  0  0
    0.0188    6.3145   -1.8263 C   0  0  0  0  0
   -0.3182    6.2539   -0.4665 C   0  0  0  0  0
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    4.5855    3.0141    0.5755 H   0  0  0  0  0
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    4.9490    3.4854   -1.0922 H   0  0  0  0  0
    2.2641    2.3776   -0.1020 H   0  0  0  0  0
    3.5088    1.4191   -0.8982 H   0  0  0  0  0
    3.3682    2.9395   -2.8881 H   0  0  0  0  0
    0.3283   -0.1999   -4.0722 H   0  0  0  0  0
    2.0351   -0.4103   -4.4416 H   0  0  0  0  0
    0.7018   -0.9353   -6.4237 H   0  0  0  0  0
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    0.7772    2.7045   -6.7310 H   0  0  0  0  0
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    2.4191   -1.7784   -7.5621 H   0  0  0  0  0
    4.5866   -2.9169   -7.5522 H   0  0  0  0  0
    6.5561    0.7934   -6.6487 H   0  0  0  0  0
    4.4273    1.9571   -6.6922 H   0  0  0  0  0
    0.8228    3.9970   -1.7114 H   0  0  0  0  0
    1.4755    7.1306   -3.1516 H   0  0  0  0  0
    1.9955    7.0535   -1.4741 H   0  0  0  0  0
    0.4514    6.3438    0.2987 H   0  0  0  0  0
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   -0.7571    6.2308   -3.8474 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3 19  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
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  9 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2180495

>  <PubChem CID>
24758744

>  <Formula>
C23H27ClN2O2

>  <Molecular Weight>
398.931000

>  <IUPAC Name>
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-1-oxobutan-2-yl]-2-phenylacetamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCC(C(=O)N1CCC(CC1)C2=CC=C(C=C2)Cl)NC(=O)CC3=CC=CC=C3

>  <Isomeric SMILES>
CC[C@H](C(=O)N1CCC(CC1)C2=CC=C(C=C2)Cl)NC(=O)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C23H27ClN2O2/c1-2-21(25-22(27)16-17-6-4-3-5-7-17)23(28)26-14-12-19(13-15-26)18-8-10-20(24)11-9-18/h3-11,19,21H,2,12-16H2,1H3,(H,25,27)/t21-/m1/s1

>  <InChI Key>
AONVLWLNGSANCR-OAQYLSRUSA-N

