
 CHEMBL416053

 70 72  0  0  0  0  0  0  0  0999 V2000
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   12.3650  -13.9632    5.2877 H   0  0  0  0  0
    8.4703  -14.0870    3.4400 H   0  0  0  0  0
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    9.5327  -13.2285    6.3024 H   0  0  0  0  0
    9.0261  -12.2679    4.8694 H   0  0  0  0  0
   12.6199  -10.1504    6.4326 H   0  0  0  0  0
   12.2782   -8.2577    7.9693 H   0  0  0  0  0
    8.0744   -9.1868    8.1542 H   0  0  0  0  0
    8.4154  -11.0780    6.6635 H   0  0  0  0  0
    9.6434   -6.5927    8.5734 H   0  0  0  0  0
   10.9377   -7.1865    9.6087 H   0  0  0  0  0
    9.3975   -9.7555   10.5068 H   0  0  0  0  0
    8.3682   -9.0451   11.7091 H   0  0  0  0  0
   10.5598   -9.5413   12.6726 H   0  0  0  0  0
   11.3833   -8.5877   11.4455 H   0  0  0  0  0
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   11.2003   -7.2353   13.4720 H   0  0  0  0  0
    9.7013   -5.3544   12.6891 H   0  0  0  0  0
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    7.8750   -6.5967   11.6658 H   0  0  0  0  0
    8.6202   -5.5979   10.4443 H   0  0  0  0  0
   -2.4857    1.5476   -0.5471 H   0  0  0  0  0
   -0.2121    1.8768    3.5754 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
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  6 43  1  0  0  0
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  7  8  1  0  0  0
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  7 46  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
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 34 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL416053

>  <PubChem CID>
44285336

>  <Formula>
C27H36N2O5

>  <Molecular Weight>
468.594000

>  <IUPAC Name>
oxalic acid;1-[[4-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]methyl]piperidine

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CCN(CC1)CC2=CC=C(C=C2)COC3=CC=C(C=C3)CN4CCCCC4.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
C1CCN(CC1)CC2=CC=C(C=C2)COC3=CC=C(C=C3)CN4CCCCC4.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C25H34N2O.C2H2O4/c1-3-15-26(16-4-1)19-22-7-9-24(10-8-22)21-28-25-13-11-23(12-14-25)20-27-17-5-2-6-18-27;3-1(4)2(5)6/h7-14H,1-6,15-21H2;(H,3,4)(H,5,6)

>  <InChI Key>
CBKISQCFJKYIIM-UHFFFAOYSA-N

