
 CHEMBL544776

 46 49  0  0  0  0  0  0  0  0999 V2000
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    1.1775   -3.2785   -0.0484 C   0  0  0  0  0
    2.2046   -2.9840   -1.0477 N   0  0  0  0  0
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    1.5507    0.5110    2.5847 C   0  0  0  0  0
    2.0541    0.0669    3.8857 C   0  0  0  0  0
    2.2042    0.7688    4.8688 O   0  0  0  0  0
    2.3120   -1.2720    3.7850 N   0  0  0  0  0
    1.8291   -1.7729    2.5583 O   0  0  0  0  0
    1.2869    1.9347    2.2470 C   0  0  0  0  0
    0.2026    2.6058    3.1017 C   0  0  0  0  0
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    1.0279    2.0298    1.1861 H   0  0  0  0  0
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   -3.4756    0.3891    4.9266 H   0  0  0  0  0
   -1.2419    1.3858    5.0765 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL544776

>  <PubChem CID>
10758194

>  <Formula>
C20H22N2O2

>  <Molecular Weight>
322.408000

>  <IUPAC Name>
4-(2-naphthalen-2-ylethyl)-5-piperidin-4-yl-1,2-oxazol-3-one

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CNCCC1C2=C(C(=O)NO2)CCC3=CC4=CC=CC=C4C=C3

>  <Isomeric SMILES>
C1CNCCC1C2=C(C(=O)NO2)CCC3=CC4=CC=CC=C4C=C3

>  <InChI Std. ID>
InChI=1S/C20H22N2O2/c23-20-18(19(24-22-20)16-9-11-21-12-10-16)8-6-14-5-7-15-3-1-2-4-17(15)13-14/h1-5,7,13,16,21H,6,8-12H2,(H,22,23)

>  <InChI Key>
BQLQGMSDFYMSGG-UHFFFAOYSA-N

