
 CHEMBL544146

 49 50  0  0  0  0  0  0  0  0999 V2000
    0.5586    1.6515    0.5253 C   0  0  0  0  0
   -0.8792    1.3574    0.9829 C   0  0  0  0  0
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   -0.6664   -0.9687    0.2430 C   0  0  0  0  0
    0.7787   -0.7144   -0.2132 C   0  0  0  0  0
    1.4429    0.3959    0.6215 C   0  0  0  0  0
    1.7032   -0.0145    2.0895 C   0  0  0  0  0
    2.5691   -1.1303    2.1320 O   0  0  0  0  0
    2.8115   -1.4803    3.4798 C   0  0  0  0  0
    3.6806   -2.7051    3.5290 C   0  0  0  0  0
    4.9371   -2.6666    4.1587 C   0  0  0  0  0
    5.7344   -3.8140    4.2075 C   0  0  0  0  0
    5.2849   -5.0050    3.6308 C   0  0  0  0  0
    4.0366   -5.0509    3.0031 C   0  0  0  0  0
    3.2356   -3.9059    2.9513 C   0  0  0  0  0
   -2.8552   -0.0394    0.6346 C   0  0  0  0  0
   -3.7767    1.1524    0.5373 C   0  0  0  0  0
   -4.3743    1.6779    1.6964 C   0  0  0  0  0
   -5.2254    2.7829    1.6110 C   0  0  0  0  0
   -5.4893    3.3680    0.3699 C   0  0  0  0  0
   -4.9010    2.8505   -0.7878 C   0  0  0  0  0
   -4.0456    1.7456   -0.7069 C   0  0  0  0  0
   -0.5522    0.7152   -3.7251 Cl  0  0  0  0  0
    0.5214    1.9847   -0.5358 H   0  0  0  0  0
    0.9938    2.4806    1.1245 H   0  0  0  0  0
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    0.7526   -0.3916   -1.2765 H   0  0  0  0  0
    2.4360    0.6288    0.1765 H   0  0  0  0  0
    0.7495   -0.2532    2.6040 H   0  0  0  0  0
    2.1808    0.8556    2.5966 H   0  0  0  0  0
    1.8607   -1.7301    4.0045 H   0  0  0  0  0
    3.3171   -0.6404    4.0098 H   0  0  0  0  0
    5.2972   -1.7512    4.6120 H   0  0  0  0  0
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    5.9032   -5.8924    3.6710 H   0  0  0  0  0
    3.6897   -5.9743    2.5580 H   0  0  0  0  0
    2.2685   -3.9521    2.4649 H   0  0  0  0  0
   -2.8223   -0.4128    1.6840 H   0  0  0  0  0
   -3.2895   -0.8497    0.0081 H   0  0  0  0  0
   -4.1772    1.2348    2.6649 H   0  0  0  0  0
   -5.6800    3.1849    2.5069 H   0  0  0  0  0
   -6.1497    4.2234    0.3063 H   0  0  0  0  0
   -5.1080    3.3048   -1.7477 H   0  0  0  0  0
   -3.5942    1.3516   -1.6090 H   0  0  0  0  0
   -1.4417    0.2755   -2.7731 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL544146

>  <PubChem CID>
45262132

>  <Formula>
C20H26ClNO

>  <Molecular Weight>
331.884000

>  <IUPAC Name>
1-benzyl-4-(phenylmethoxymethyl)piperidine;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN(CCC1COCC2=CC=CC=C2)CC3=CC=CC=C3.Cl

>  <Isomeric SMILES>
C1CN(CCC1COCC2=CC=CC=C2)CC3=CC=CC=C3.Cl

>  <InChI Std. ID>
InChI=1S/C20H25NO.ClH/c1-3-7-18(8-4-1)15-21-13-11-20(12-14-21)17-22-16-19-9-5-2-6-10-19;/h1-10,20H,11-17H2;1H

>  <InChI Key>
FHDJUAKVHGXCAT-UHFFFAOYSA-N

