
 CHEMBL3596464

 59 62  0  0  0  0  0  0  0  0999 V2000
    5.0082   -0.2818   -1.2525 C   0  0  0  0  0
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    1.5360   -0.5038    2.1356 C   0  0  0  0  0
    2.1601   -0.5569    4.5906 C   0  0  0  0  0
    2.2206   -1.5501    5.5932 C   0  0  0  0  0
    3.1106   -1.4679    6.6730 C   0  0  0  0  0
    3.9874   -0.3940    6.7818 C   0  0  0  0  0
    3.9707    0.6028    5.8134 C   0  0  0  0  0
    3.0620    0.5170    4.7423 C   0  0  0  0  0
    3.0786    1.6309    3.8124 N   0  0  0  0  0
    4.1382    1.8289    3.1987 O   0  0  0  0  0
    2.0636    2.3334    3.7427 O   0  0  0  0  0
   -2.4733   -1.7822    3.0550 C   0  0  0  0  0
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   -3.0192   -1.1546    4.1330 F   0  0  0  0  0
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    4.3292    3.8404    0.1474 C   0  0  0  0  0
    4.7342    4.8270   -0.7413 C   0  0  0  0  0
    4.9380    4.5000   -2.0764 C   0  0  0  0  0
    4.7384    3.1870   -2.5225 C   0  0  0  0  0
    4.6365   -1.3077   -1.3874 H   0  0  0  0  0
    4.9416   -0.0808   -0.1773 H   0  0  0  0  0
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    7.6198   -0.5976   -3.3150 H   0  0  0  0  0
    6.4086    1.3552   -3.8266 H   0  0  0  0  0
    6.0523    0.0720   -4.9674 H   0  0  0  0  0
    3.9346    1.1520   -4.2407 H   0  0  0  0  0
    4.0223   -0.5516   -3.8780 H   0  0  0  0  0
    2.3671   -0.5637   -2.4603 H   0  0  0  0  0
    1.9766    1.1514   -2.2380 H   0  0  0  0  0
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    0.2998    0.4747   -0.7051 H   0  0  0  0  0
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    3.1176   -2.2523    7.4272 H   0  0  0  0  0
    4.6795   -0.3345    7.6184 H   0  0  0  0  0
    4.6541    1.4459    5.8970 H   0  0  0  0  0
    3.8208    1.7919    0.4339 H   0  0  0  0  0
    4.1532    4.0812    1.1933 H   0  0  0  0  0
    4.8838    5.8457   -0.3955 H   0  0  0  0  0
    5.2507    5.2683   -2.7790 H   0  0  0  0  0
    4.8964    3.0058   -3.5803 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
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6 29  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 15  1  0  0  0
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 33 58  1  0  0  0
 34 59  1  0  0  0
M  CHG  2  22   1  24  -1
M  END

>  <Chemical Name>
CHEMBL3596464

>  <PubChem CID>
58993609

>  <Formula>
C26H25F3N2O3

>  <Molecular Weight>
470.492000

>  <IUPAC Name>
4-[[3-(2-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CNCCC1(COCC2=CC(=CC(=C2)C3=CC=CC=C3[N+](=O)[O-])C(F)(F)F)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CNCCC1(COCC2=CC(=CC(=C2)C3=CC=CC=C3[N+](=O)[O-])C(F)(F)F)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C26H25F3N2O3/c27-26(28,29)22-15-19(14-20(16-22)23-8-4-5-9-24(23)31(32)33)17-34-18-25(10-12-30-13-11-25)21-6-2-1-3-7-21/h1-9,14-16,30H,10-13,17-18H2

>  <InChI Key>
WKDDEUFKRKNLLN-UHFFFAOYSA-N

