
 CHEMBL136388

 49 51  0  0  0  0  0  0  0  0999 V2000
    0.5974    1.4760   -0.0839 C   0  0  0  0  0
   -0.8240    1.3076    0.4559 C   0  0  0  0  0
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   -0.8201   -1.0473   -0.1727 C   0  0  0  0  0
    0.6197   -0.9325   -0.6858 C   0  0  0  0  0
    1.4114    0.1814    0.0151 C   0  0  0  0  0
    1.7467   -0.1632    1.4790 C   0  0  0  0  0
    3.0016   -1.0121    1.5661 C   0  0  0  0  0
    2.9373   -2.2379    1.4658 O   0  0  0  0  0
    4.3389   -0.3580    1.7082 C   0  0  0  0  0
    5.4712   -1.0921    1.3296 C   0  0  0  0  0
    6.7483   -0.5319    1.4258 C   0  0  0  0  0
    6.9146    0.7737    1.9013 C   0  0  0  0  0
    5.7857    1.4968    2.3061 C   0  0  0  0  0
    4.5061    0.9387    2.2069 C   0  0  0  0  0
    8.2888    1.3754    2.0291 C   0  0  0  0  0
    8.8068    1.1787    3.3367 O   0  0  0  0  0
   -2.8997    0.0413    0.3452 C   0  0  0  0  0
   -3.8319    1.2177    0.1462 C   0  0  0  0  0
   -4.4859    1.4068   -1.0790 C   0  0  0  0  0
   -5.3532    2.4856   -1.2599 C   0  0  0  0  0
   -5.5646    3.3940   -0.2237 C   0  0  0  0  0
   -4.9106    3.2245    0.9949 C   0  0  0  0  0
   -4.0522    2.1399    1.1813 C   0  0  0  0  0
    0.5471    1.7892   -1.1356 H   0  0  0  0  0
    1.1040    2.2860    0.4544 H   0  0  0  0  0
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    1.1279   -1.8966   -0.5724 H   0  0  0  0  0
    0.5936   -0.7230   -1.7637 H   0  0  0  0  0
    2.3497    0.3315   -0.5348 H   0  0  0  0  0
    0.9419   -0.7199    1.9711 H   0  0  0  0  0
    1.8562    0.7434    2.0774 H   0  0  0  0  0
    5.3634   -2.1076    0.9512 H   0  0  0  0  0
    7.6112   -1.1237    1.1255 H   0  0  0  0  0
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    3.6698    1.5401    2.5462 H   0  0  0  0  0
    8.2567    2.4511    1.8260 H   0  0  0  0  0
    8.9809    0.9292    1.3072 H   0  0  0  0  0
    8.1322    0.7170    3.8631 H   0  0  0  0  0
   -2.8357   -0.2010    1.4151 H   0  0  0  0  0
   -3.3806   -0.8277   -0.1254 H   0  0  0  0  0
   -4.3188    0.7100   -1.8974 H   0  0  0  0  0
   -5.8613    2.6184   -2.2113 H   0  0  0  0  0
   -6.2359    4.2362   -0.3681 H   0  0  0  0  0
   -5.0684    3.9372    1.7998 H   0  0  0  0  0
   -3.5469    2.0213    2.1367 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
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  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL136388

>  <PubChem CID>
10019100

>  <Formula>
C21H25NO2

>  <Molecular Weight>
323.436000

>  <IUPAC Name>
2-(1-benzylpiperidin-4-yl)-1-[4-(hydroxymethyl)phenyl]ethanone

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCC1CC(=O)C2=CC=C(C=C2)CO)CC3=CC=CC=C3

>  <Isomeric SMILES>
C1CN(CCC1CC(=O)C2=CC=C(C=C2)CO)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C21H25NO2/c23-16-19-6-8-20(9-7-19)21(24)14-17-10-12-22(13-11-17)15-18-4-2-1-3-5-18/h1-9,17,23H,10-16H2

>  <InChI Key>
FLJUGLHPEGJBNI-UHFFFAOYSA-N

