
 CHEMBL106596

 49 51  0  0  0  0  0  0  0  0999 V2000
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    0.7028   -3.5088   -1.1065 N   0  0  0  0  0
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    1.2776   -2.4302   -0.2835 C   0  0  0  0  0
    2.8079   -2.3552   -0.3093 C   0  0  0  0  0
    3.4671   -3.6826    0.0537 C   0  0  0  0  0
    4.8779   -3.4645    0.1655 O   0  0  0  0  0
    5.5958   -4.5044    0.6905 C   0  0  0  0  0
    6.8418   -4.1681    1.2155 C   0  0  0  0  0
    7.6504   -5.1434    1.8130 C   0  0  0  0  0
    7.2426   -6.4863    1.8825 C   0  0  0  0  0
    6.0024   -6.8103    1.3045 C   0  0  0  0  0
    5.1858   -5.8344    0.7196 C   0  0  0  0  0
    8.0696   -7.5184    2.5470 C   0  0  0  0  0
    7.4762   -8.5337    3.3222 C   0  0  0  0  0
    8.2455   -9.5174    3.9544 C   0  0  0  0  0
    9.6353   -9.5043    3.8318 C   0  0  0  0  0
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    9.4719   -7.5256    2.4372 C   0  0  0  0  0
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   11.0581  -11.3286    5.0057 N   0  0  0  0  0
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    0.8709   -5.3557   -3.1613 H   0  0  0  0  0
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    8.5975   -4.8286    2.2454 H   0  0  0  0  0
    5.6510   -7.8403    1.2965 H   0  0  0  0  0
    4.2402   -6.1503    0.2913 H   0  0  0  0  0
    6.3956   -8.5617    3.4564 H   0  0  0  0  0
    7.7477  -10.2873    4.5411 H   0  0  0  0  0
   11.3312   -8.4747    2.9687 H   0  0  0  0  0
    9.9810   -6.7711    1.8390 H   0  0  0  0  0
   -3.1864   -3.9920   -1.7043 H   0  0  0  0  0
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  1 27  1  0  0  0
  2  3  1  0  0  0
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  2 29  1  0  0  0
  3  4  1  0  0  0
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  3 30  1  0  0  0
  4  5  1  0  0  0
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  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
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  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL106596

>  <PubChem CID>
44335483

>  <Formula>
C21H24N2O2

>  <Molecular Weight>
336.435000

>  <IUPAC Name>
4-[4-[3-(3-hydroxypiperidin-1-yl)propoxy]phenyl]benzonitrile

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC(CN(C1)CCCOC2=CC=C(C=C2)C3=CC=C(C=C3)C#N)O

>  <Isomeric SMILES>
C1CC(CN(C1)CCCOC2=CC=C(C=C2)C3=CC=C(C=C3)C#N)O

>  <InChI Std. ID>
InChI=1S/C21H24N2O2/c22-15-17-4-6-18(7-5-17)19-8-10-21(11-9-19)25-14-2-13-23-12-1-3-20(24)16-23/h4-11,20,24H,1-3,12-14,16H2

>  <InChI Key>
BTQCFHMSBTVCNT-UHFFFAOYSA-N

