
 CHEMBL185688

 64 68  0  0  0  0  0  0  0  0999 V2000
   11.2599    1.7057   -5.5084 C   0  0  0  0  0
   10.3249    0.6426   -5.3827 O   0  0  0  0  0
    9.7543    0.1503   -6.5326 C   0  0  0  0  0
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    5.5792   -3.8480   -0.6384 O   0  0  0  0  0
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    4.2521   -6.0910   -2.7986 C   0  0  0  0  0
    4.6775   -6.7503   -4.1103 C   0  0  0  0  0
    4.7690   -8.2105   -3.9501 N   0  0  0  0  0
    5.7866   -8.5515   -2.9483 C   0  0  0  0  0
    5.4227   -7.9675   -1.5840 C   0  0  0  0  0
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    3.1246   -8.0541   -8.3700 C   0  0  0  0  0
    1.8583   -8.4746   -8.0437 C   0  0  0  0  0
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    2.6310   -9.2019   -5.9192 C   0  0  0  0  0
    0.9611   -8.2382   -9.0388 O   0  0  0  0  0
    1.8053   -7.5971  -10.0166 C   0  0  0  0  0
    3.1875   -7.5021   -9.6102 O   0  0  0  0  0
   11.6749    1.9066   -4.5151 H   0  0  0  0  0
   10.7685    2.6219   -5.8532 H   0  0  0  0  0
   12.0932    1.4315   -6.1637 H   0  0  0  0  0
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    9.4517    0.7140   -9.8915 H   0  0  0  0  0
    8.0121   -1.2963   -9.7024 H   0  0  0  0  0
    7.6967   -2.3862   -7.5324 H   0  0  0  0  0
    6.5337   -1.9227   -5.4556 H   0  0  0  0  0
    6.0622   -3.1012   -3.3921 H   0  0  0  0  0
   10.2208   -2.7848   -2.2746 H   0  0  0  0  0
   10.6953   -1.6377   -4.3758 H   0  0  0  0  0
    8.0050   -3.0529   -0.5387 H   0  0  0  0  0
    8.6456   -4.5497   -1.2159 H   0  0  0  0  0
    7.1600   -6.0200   -2.3091 H   0  0  0  0  0
    4.6738   -6.1695   -0.7018 H   0  0  0  0  0
    4.2066   -5.0040   -2.9343 H   0  0  0  0  0
    3.2322   -6.4195   -2.5572 H   0  0  0  0  0
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    5.1938   -9.9654   -5.0524 H   0  0  0  0  0
    6.0022   -8.5228   -5.6509 H   0  0  0  0  0
    5.1721   -7.8391   -7.7798 H   0  0  0  0  0
    0.5738   -9.3831   -6.5803 H   0  0  0  0  0
    2.4362   -9.6411   -4.9417 H   0  0  0  0  0
    1.7533   -8.1659  -10.9518 H   0  0  0  0  0
    1.4248   -6.5855  -10.1985 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
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 33 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL185688

>  <PubChem CID>
44396952

>  <Formula>
C28H30N2O4

>  <Molecular Weight>
458.558000

>  <IUPAC Name>
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-2-[4-(2-methoxyphenyl)phenyl]acetamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC=C1C2=CC=C(C=C2)CC(=O)NC3CCN(CC3)CC4=CC5=C(C=C4)OCO5

>  <Isomeric SMILES>
COC1=CC=CC=C1C2=CC=C(C=C2)CC(=O)NC3CCN(CC3)CC4=CC5=C(C=C4)OCO5

>  <InChI Std. ID>
InChI=1S/C28H30N2O4/c1-32-25-5-3-2-4-24(25)22-9-6-20(7-10-22)17-28(31)29-23-12-14-30(15-13-23)18-21-8-11-26-27(16-21)34-19-33-26/h2-11,16,23H,12-15,17-19H2,1H3,(H,29,31)

>  <InChI Key>
QBIOYSMPHPCHRI-UHFFFAOYSA-N

