
 CHEMBL246986

 71 75  0  0  0  0  0  0  0  0999 V2000
    1.2526   -0.8091    0.4564 C   0  0  0  0  0
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    2.2751    2.6900    1.4633 H   0  0  0  0  0
    0.5492    2.3232    1.4781 H   0  0  0  0  0
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    1.3678    4.8830    1.1693 H   0  0  0  0  0
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    3.9664    0.1160   -5.1494 H   0  0  0  0  0
    3.1713    2.1615   -4.0361 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL246986

>  <PubChem CID>
44440054

>  <Formula>
C29H35N3O3S

>  <Molecular Weight>
505.677000

>  <IUPAC Name>
(2S)-N-methyl-1-naphthalen-2-ylsulfonyl-N-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidine-2-carboxamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(C1CCN(CC1)CCC2=CC=CC=C2)C(=O)C3CCCN3S(=O)(=O)C4=CC5=CC=CC=C5C=C4

>  <Isomeric SMILES>
CN(C1CCN(CC1)CCC2=CC=CC=C2)C(=O)[C@@H]3CCCN3S(=O)(=O)C4=CC5=CC=CC=C5C=C4

>  <InChI Std. ID>
InChI=1S/C29H35N3O3S/c1-30(26-16-20-31(21-17-26)19-15-23-8-3-2-4-9-23)29(33)28-12-7-18-32(28)36(34,35)27-14-13-24-10-5-6-11-25(24)22-27/h2-6,8-11,13-14,22,26,28H,7,12,15-21H2,1H3/t28-/m0/s1

>  <InChI Key>
DNYQZBGAONIJQG-NDEPHWFRSA-N

