
 CHEMBL545781

 53 55  0  0  0  0  0  0  0  0999 V2000
   10.4206   -8.1637    4.1553 C   0  0  0  0  0
   10.2390   -6.8438    3.6412 O   0  0  0  0  0
   11.0256   -6.5109    2.5890 C   0  0  0  0  0
   11.8432   -7.2302    2.0393 O   0  0  0  0  0
   10.7282   -5.1201    2.1565 C   0  0  0  0  0
   10.0834   -4.2091    3.0011 C   0  0  0  0  0
    9.8260   -2.9100    2.5638 C   0  0  0  0  0
   10.2065   -2.4986    1.2781 C   0  0  0  0  0
   10.8560   -3.4129    0.4372 C   0  0  0  0  0
   11.1205   -4.7148    0.8750 C   0  0  0  0  0
    9.9221   -1.0889    0.8267 C   0  0  0  0  0
   10.5862   -0.2012    1.7203 O   0  0  0  0  0
   10.3552    1.1691    1.4029 C   0  0  0  0  0
   11.1694    2.0314    2.3810 C   0  0  0  0  0
   12.6784    1.7524    2.2735 C   0  0  0  0  0
   13.2924    2.3802    1.0186 C   0  0  0  0  0
   13.0402    3.8248    0.8958 N   0  0  0  0  0
   11.5974    4.0990    0.9466 C   0  0  0  0  0
   10.8949    3.5280    2.1833 C   0  0  0  0  0
   13.7838    4.6347    1.8773 C   0  0  0  0  0
   15.2823    4.6283    1.6543 C   0  0  0  0  0
   15.8544    5.4292    0.6557 C   0  0  0  0  0
   17.2343    5.4221    0.4449 C   0  0  0  0  0
   18.0549    4.6041    1.2195 C   0  0  0  0  0
   17.4978    3.7955    2.2081 C   0  0  0  0  0
   16.1197    3.8107    2.4285 C   0  0  0  0  0
    9.4732   -8.4826    4.5999 H   0  0  0  0  0
   11.1826   -8.1388    4.9387 H   0  0  0  0  0
   10.6921   -8.8870    3.3802 H   0  0  0  0  0
    9.7901   -4.4933    4.0091 H   0  0  0  0  0
    9.3410   -2.2054    3.2369 H   0  0  0  0  0
   11.1719   -3.1165   -0.5608 H   0  0  0  0  0
   11.6334   -5.4106    0.2134 H   0  0  0  0  0
    8.8403   -0.9108    0.8476 H   0  0  0  0  0
   10.2867   -0.9238   -0.1935 H   0  0  0  0  0
    9.2861    1.3834    1.5169 H   0  0  0  0  0
   10.6383    1.3596    0.3627 H   0  0  0  0  0
   10.8570    1.7500    3.3958 H   0  0  0  0  0
   12.8779    0.6746    2.2748 H   0  0  0  0  0
   13.1775    2.1463    3.1672 H   0  0  0  0  0
   14.3645    2.1603    0.9831 H   0  0  0  0  0
   12.8853    1.8839    0.1284 H   0  0  0  0  0
   11.4144    5.1791    0.8868 H   0  0  0  0  0
   11.1337    3.6830    0.0432 H   0  0  0  0  0
   11.2321    4.0718    3.0747 H   0  0  0  0  0
    9.8160    3.7088    2.1072 H   0  0  0  0  0
   13.5648    4.3430    2.9113 H   0  0  0  0  0
   13.4628    5.6829    1.8017 H   0  0  0  0  0
   15.2207    6.0592    0.0353 H   0  0  0  0  0
   17.6674    6.0502   -0.3290 H   0  0  0  0  0
   19.1279    4.5924    1.0485 H   0  0  0  0  0
   18.1357    3.1489    2.8050 H   0  0  0  0  0
   15.6985    3.1687    3.1986 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 32  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
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 13 37  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
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 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 23 24  2  0  0  0
 23 50  1  0  0  0
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 26 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL545781

>  <PubChem CID>
10020973

>  <Formula>
C22H27NO3

>  <Molecular Weight>
353.462000

>  <IUPAC Name>
methyl 4-[(1-benzylpiperidin-4-yl)methoxymethyl]benzoate

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC(=O)C1=CC=C(C=C1)COCC2CCN(CC2)CC3=CC=CC=C3

>  <Isomeric SMILES>
COC(=O)C1=CC=C(C=C1)COCC2CCN(CC2)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C22H27NO3/c1-25-22(24)21-9-7-19(8-10-21)16-26-17-20-11-13-23(14-12-20)15-18-5-3-2-4-6-18/h2-10,20H,11-17H2,1H3

>  <InChI Key>
DCXUTZBPMPWZBF-UHFFFAOYSA-N

