
 CHEMBL3596465

 61 64  0  0  0  0  0  0  0  0999 V2000
    4.8129    5.8189   -0.2637 C   0  0  0  0  0
    5.2918    4.5878   -0.7927 O   0  0  0  0  0
    5.9247    4.6222   -2.0133 C   0  0  0  0  0
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    6.1185    3.3864   -2.6829 C   0  0  0  0  0
    5.6574    2.0693   -2.1523 C   0  0  0  0  0
    6.4385    0.9058   -2.3174 C   0  0  0  0  0
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    4.7945   -0.4610   -1.1929 C   0  0  0  0  0
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    4.4260    1.9140   -1.4927 C   0  0  0  0  0
    2.6904    0.5826   -0.2404 C   0  0  0  0  0
    2.6831    1.3492    0.8877 F   0  0  0  0  0
    1.6251    1.0002   -0.9805 F   0  0  0  0  0
    2.3819   -0.6804    0.1735 F   0  0  0  0  0
    6.8657   -1.5776   -2.1067 C   0  0  0  0  0
    6.3729   -2.2451   -3.2672 O   0  0  0  0  0
    7.2130   -3.3419   -3.6438 C   0  0  0  0  0
    6.7075   -4.0375   -4.9444 C   0  0  0  0  0
    7.5059   -5.3620   -5.1563 C   0  0  0  0  0
    7.1462   -6.4771   -4.1737 C   0  0  0  0  0
    5.7163   -6.7496   -4.1691 N   0  0  0  0  0
    4.9476   -5.5584   -3.8276 C   0  0  0  0  0
    5.2047   -4.4281   -4.8215 C   0  0  0  0  0
    6.9431   -3.0600   -6.1294 C   0  0  0  0  0
    5.9614   -2.1287   -6.5164 C   0  0  0  0  0
    6.1628   -1.2562   -7.5913 C   0  0  0  0  0
    7.3609   -1.2784   -8.2955 C   0  0  0  0  0
    8.3619   -2.1645   -7.9150 C   0  0  0  0  0
    8.1579   -3.0388   -6.8418 C   0  0  0  0  0
    4.2178    6.3739   -0.9993 H   0  0  0  0  0
    5.6429    6.4249    0.1120 H   0  0  0  0  0
    4.1583    5.5885    0.5805 H   0  0  0  0  0
    6.2979    6.7707   -2.0716 H   0  0  0  0  0
    7.4615    6.7409   -4.2138 H   0  0  0  0  0
    7.7983    4.6032   -5.4257 H   0  0  0  0  0
    6.9419    2.5104   -4.4975 H   0  0  0  0  0
    7.4019    0.9735   -2.8203 H   0  0  0  0  0
    4.4598   -1.4341   -0.8352 H   0  0  0  0  0
    3.7729    2.7763   -1.3604 H   0  0  0  0  0
    6.8164   -2.2519   -1.2424 H   0  0  0  0  0
    7.9134   -1.2886   -2.2499 H   0  0  0  0  0
    7.2306   -4.0466   -2.8057 H   0  0  0  0  0
    8.2378   -2.9762   -3.7886 H   0  0  0  0  0
    8.5848   -5.1838   -5.0696 H   0  0  0  0  0
    7.3296   -5.7345   -6.1759 H   0  0  0  0  0
    7.6755   -7.3901   -4.4706 H   0  0  0  0  0
    7.4922   -6.2363   -3.1626 H   0  0  0  0  0
    5.5084   -7.4936   -3.5031 H   0  0  0  0  0
    3.8819   -5.8140   -3.8526 H   0  0  0  0  0
    5.1688   -5.2380   -2.8033 H   0  0  0  0  0
    4.8285   -4.7411   -5.8067 H   0  0  0  0  0
    4.5903   -3.5734   -4.5170 H   0  0  0  0  0
    5.0179   -2.0553   -5.9824 H   0  0  0  0  0
    5.3789   -0.5579   -7.8721 H   0  0  0  0  0
    7.5156   -0.6038   -9.1319 H   0  0  0  0  0
    9.3059   -2.1798   -8.4536 H   0  0  0  0  0
    8.9768   -3.7032   -6.5822 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
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 10 41  1  0  0  0
 11 12  2  0  0  0
 11 19  1  0  0  0
 12 13  1  0  0  0
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 32 33  2  0  0  0
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 33 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3596465

>  <PubChem CID>
24783683

>  <Formula>
C27H28F3NO2

>  <Molecular Weight>
455.521000

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

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC=C1C2=CC(=CC(=C2)C(F)(F)F)COCC3(CCNCC3)C4=CC=CC=C4

>  <Isomeric SMILES>
COC1=CC=CC=C1C2=CC(=CC(=C2)C(F)(F)F)COCC3(CCNCC3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C27H28F3NO2/c1-32-25-10-6-5-9-24(25)21-15-20(16-23(17-21)27(28,29)30)18-33-19-26(11-13-31-14-12-26)22-7-3-2-4-8-22/h2-10,15-17,31H,11-14,18-19H2,1H3

>  <InChI Key>
HNTNXUWJIDLFAO-UHFFFAOYSA-N

