
 CHEMBL394714

 68 72  0  0  0  0  0  0  0  0999 V2000
    2.2336   -1.7815    2.2208 C   0  0  0  0  0
    2.3256   -0.3531    1.9372 N   0  0  0  0  0
    2.3363    0.5781    3.0988 C   0  0  0  0  0
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    2.2644    0.3873    5.9709 N   0  0  0  0  0
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    1.0142    0.4822    3.8849 C   0  0  0  0  0
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    2.5447    0.1384    0.6504 C   0  0  0  0  0
    2.7669    1.3418    0.4613 O   0  0  0  0  0
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    2.2004   -4.9703   -6.2014 C   0  0  0  0  0
    2.7686   -4.3739   -5.0655 C   0  0  0  0  0
    4.0035   -3.7128   -5.1385 C   0  0  0  0  0
    4.5564   -3.1164   -4.0059 C   0  0  0  0  0
    1.3270   -2.1782    1.7567 H   0  0  0  0  0
    2.1869   -1.9770    3.2960 H   0  0  0  0  0
    3.1143   -2.2831    1.8226 H   0  0  0  0  0
    2.3803    1.6102    2.7228 H   0  0  0  0  0
    4.4549    0.8716    3.4391 H   0  0  0  0  0
    3.8786   -0.6773    4.0021 H   0  0  0  0  0
    4.3734    0.5868    5.9245 H   0  0  0  0  0
    3.5009    2.0164    5.3746 H   0  0  0  0  0
    0.1705    0.7453    5.8184 H   0  0  0  0  0
    1.1767    2.1016    5.3252 H   0  0  0  0  0
    0.6550   -0.5511    3.9289 H   0  0  0  0  0
    0.2353    1.0366    3.3447 H   0  0  0  0  0
    2.1715    1.6345    7.6858 H   0  0  0  0  0
    3.1959    0.2132    7.8581 H   0  0  0  0  0
    0.3133    1.4583    9.1643 H   0  0  0  0  0
   -1.4671    0.1439   10.2574 H   0  0  0  0  0
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   -0.0510   -3.4216    8.3254 H   0  0  0  0  0
    1.7388   -2.1185    7.2220 H   0  0  0  0  0
    2.1067   -1.8272   -0.2452 H   0  0  0  0  0
    0.6683    0.2009   -1.2478 H   0  0  0  0  0
    1.2146   -1.1278   -2.2847 H   0  0  0  0  0
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    4.5928    0.7937   -2.1813 H   0  0  0  0  0
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    4.5467   -3.6617   -6.0732 H   0  0  0  0  0
    5.5208   -2.6167   -4.0844 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 16  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
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 35 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL394714

>  <PubChem CID>
44440051

>  <Formula>
C28H33N3O3S

>  <Molecular Weight>
491.650000

>  <IUPAC Name>
(2S)-N-(1-benzylpiperidin-4-yl)-N-methyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(C1CCN(CC1)CC2=CC=CC=C2)C(=O)C3CCCN3S(=O)(=O)C4=CC5=CC=CC=C5C=C4

>  <Isomeric SMILES>
CN(C1CCN(CC1)CC2=CC=CC=C2)C(=O)[C@@H]3CCCN3S(=O)(=O)C4=CC5=CC=CC=C5C=C4

>  <InChI Std. ID>
InChI=1S/C28H33N3O3S/c1-29(25-15-18-30(19-16-25)21-22-8-3-2-4-9-22)28(32)27-12-7-17-31(27)35(33,34)26-14-13-23-10-5-6-11-24(23)20-26/h2-6,8-11,13-14,20,25,27H,7,12,15-19,21H2,1H3/t27-/m0/s1

>  <InChI Key>
CUYJDHLGVFOIFR-MHZLTWQESA-N

