
 CHEMBL3596480

 64 67  0  0  0  0  0  0  0  0999 V2000
   22.3326   -2.8626   -4.3402 C   0  0  0  0  0
   20.8257   -2.9684   -4.4882 C   0  0  0  0  0
   20.2192   -2.3119   -3.3731 O   0  0  0  0  0
   18.9163   -1.9327   -3.5441 C   0  0  0  0  0
   18.4735   -0.9117   -2.7076 C   0  0  0  0  0
   17.1752   -0.4010   -2.8323 C   0  0  0  0  0
   16.2832   -0.8966   -3.8002 C   0  0  0  0  0
   16.7378   -1.9624   -4.5982 C   0  0  0  0  0
   18.0315   -2.4840   -4.4657 C   0  0  0  0  0
   14.9369   -0.3078   -3.9960 C   0  0  0  0  0
   14.7158    1.0757   -3.8557 C   0  0  0  0  0
   13.4553    1.6599   -4.0708 C   0  0  0  0  0
   12.3829    0.8369   -4.4346 C   0  0  0  0  0
   12.5620   -0.5429   -4.5947 C   0  0  0  0  0
   13.8329   -1.0988   -4.3605 C   0  0  0  0  0
   11.4252   -1.4363   -5.0242 C   0  0  0  0  0
   11.6800   -2.0630   -6.2078 F   0  0  0  0  0
   11.1759   -2.4305   -4.1266 F   0  0  0  0  0
   10.2420   -0.7845   -5.1969 F   0  0  0  0  0
   13.2630    3.1381   -3.8285 C   0  0  0  0  0
   12.3030    3.6792   -4.7353 O   0  0  0  0  0
   11.9878    5.0390   -4.4130 C   0  0  0  0  0
   10.8640    5.6005   -5.3341 C   0  0  0  0  0
   10.7226    7.1340   -5.0831 C   0  0  0  0  0
   11.8779    7.9693   -5.6369 C   0  0  0  0  0
   12.0958    7.7115   -7.0526 N   0  0  0  0  0
   12.3804    6.3029   -7.3001 C   0  0  0  0  0
   11.2284    5.4141   -6.8361 C   0  0  0  0  0
    9.5475    4.8580   -4.9735 C   0  0  0  0  0
    9.1803    3.6632   -5.6210 C   0  0  0  0  0
    7.9977    2.9896   -5.2997 C   0  0  0  0  0
    7.1576    3.4859   -4.3103 C   0  0  0  0  0
    7.5079    4.6484   -3.6336 C   0  0  0  0  0
    8.6910    5.3217   -3.9562 C   0  0  0  0  0
   22.8394   -3.3476   -5.1793 H   0  0  0  0  0
   22.6655   -3.3275   -3.4070 H   0  0  0  0  0
   22.6403   -1.8122   -4.3030 H   0  0  0  0  0
   20.5290   -4.0231   -4.4965 H   0  0  0  0  0
   20.5391   -2.4936   -5.4345 H   0  0  0  0  0
   19.1483   -0.4919   -1.9656 H   0  0  0  0  0
   16.8746    0.3990   -2.1602 H   0  0  0  0  0
   16.0953   -2.3925   -5.3636 H   0  0  0  0  0
   18.3189   -3.3131   -5.1038 H   0  0  0  0  0
   15.5491    1.7253   -3.5889 H   0  0  0  0  0
   11.4000    1.2804   -4.5984 H   0  0  0  0  0
   13.9503   -2.1772   -4.4654 H   0  0  0  0  0
   14.2104    3.6709   -3.9703 H   0  0  0  0  0
   12.9255    3.2742   -2.7940 H   0  0  0  0  0
   12.9079    5.6238   -4.5141 H   0  0  0  0  0
   11.6738    5.0970   -3.3625 H   0  0  0  0  0
   10.6491    7.3474   -4.0095 H   0  0  0  0  0
    9.7896    7.4938   -5.5397 H   0  0  0  0  0
   11.6372    9.0306   -5.5068 H   0  0  0  0  0
   12.7986    7.7911   -5.0701 H   0  0  0  0  0
   12.8697    8.2818   -7.3928 H   0  0  0  0  0
   12.5226    6.1611   -8.3775 H   0  0  0  0  0
   13.3207    6.0101   -6.8191 H   0  0  0  0  0
   10.3472    5.6384   -7.4543 H   0  0  0  0  0
   11.5022    4.3762   -7.0578 H   0  0  0  0  0
    9.8147    3.2228   -6.3855 H   0  0  0  0  0
    7.7390    2.0733   -5.8243 H   0  0  0  0  0
    6.2376    2.9642   -4.0626 H   0  0  0  0  0
    6.8610    5.0357   -2.8508 H   0  0  0  0  0
    8.9216    6.2178   -3.3880 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 42  1  0  0  0
  9 43  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
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 12 20  1  0  0  0
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 16 19  1  0  0  0
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 16 17  1  0  0  0
 20 21  1  0  0  0
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 23 28  1  0  0  0
 23 24  1  0  0  0
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 24 25  1  0  0  0
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 24 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
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 27 57  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 31 32  2  0  0  0
 31 61  1  0  0  0
 32 33  1  0  0  0
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 33 34  2  0  0  0
 33 63  1  0  0  0
 34 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3596480

>  <PubChem CID>
58993517

>  <Formula>
C28H30F3NO2

>  <Molecular Weight>
469.548000

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

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC1=CC=C(C=C1)C2=CC(=CC(=C2)C(F)(F)F)COCC3(CCNCC3)C4=CC=CC=C4

>  <Isomeric SMILES>
CCOC1=CC=C(C=C1)C2=CC(=CC(=C2)C(F)(F)F)COCC3(CCNCC3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C28H30F3NO2/c1-2-34-26-10-8-22(9-11-26)23-16-21(17-25(18-23)28(29,30)31)19-33-20-27(12-14-32-15-13-27)24-6-4-3-5-7-24/h3-11,16-18,32H,2,12-15,19-20H2,1H3

>  <InChI Key>
SLCQOYUIJVVPBF-UHFFFAOYSA-N

