
 CHEMBL3596482

 61 64  0  0  0  0  0  0  0  0999 V2000
    7.3766    2.8024   -7.1940 C   0  0  0  0  0
    7.1114    4.1656   -6.8828 O   0  0  0  0  0
    6.9451    4.4775   -5.5635 C   0  0  0  0  0
    6.9946    3.5864   -4.4947 C   0  0  0  0  0
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    6.5071    6.2819   -3.9950 C   0  0  0  0  0
    6.7006    5.8245   -5.3042 C   0  0  0  0  0
    6.3008    5.8744   -1.5144 C   0  0  0  0  0
    5.3832    6.9056   -1.2356 C   0  0  0  0  0
    5.1256    7.3469    0.0746 C   0  0  0  0  0
    5.8144    6.7538    1.1378 C   0  0  0  0  0
    6.7321    5.7210    0.9047 C   0  0  0  0  0
    6.9697    5.3013   -0.4175 C   0  0  0  0  0
    7.4540    5.0445    2.0428 C   0  0  0  0  0
    7.1876    3.7084    2.1008 F   0  0  0  0  0
    8.8078    5.1491    1.9440 F   0  0  0  0  0
    7.1286    5.5387    3.2703 F   0  0  0  0  0
    4.1244    8.4460    0.3224 C   0  0  0  0  0
    4.7860    9.7072    0.2621 O   0  0  0  0  0
    3.8469   10.7894    0.2429 C   0  0  0  0  0
    4.5559   12.1678    0.0773 C   0  0  0  0  0
    3.4954   13.3038    0.2249 C   0  0  0  0  0
    2.9907   13.5076    1.6536 C   0  0  0  0  0
    4.0823   13.7299    2.5926 N   0  0  0  0  0
    5.0177   12.6087    2.5785 C   0  0  0  0  0
    5.6208   12.3871    1.1922 C   0  0  0  0  0
    5.2038   12.1993   -1.3342 C   0  0  0  0  0
    4.5057   12.6706   -2.4624 C   0  0  0  0  0
    5.0950   12.6888   -3.7309 C   0  0  0  0  0
    6.3932   12.2240   -3.9068 C   0  0  0  0  0
    7.0967   11.7283   -2.8157 C   0  0  0  0  0
    6.5060   11.7083   -1.5488 C   0  0  0  0  0
    7.4601    2.7179   -8.2816 H   0  0  0  0  0
    6.5544    2.1541   -6.8734 H   0  0  0  0  0
    8.3283    2.4789   -6.7596 H   0  0  0  0  0
    7.1820    2.5285   -4.6384 H   0  0  0  0  0
    6.8052    3.3093   -2.3817 H   0  0  0  0  0
    6.3390    7.3462   -3.8454 H   0  0  0  0  0
    6.6610    6.5317   -6.1296 H   0  0  0  0  0
    4.8354    7.3754   -2.0522 H   0  0  0  0  0
    5.6297    7.0965    2.1553 H   0  0  0  0  0
    7.7036    4.5123   -0.5834 H   0  0  0  0  0
    3.6585    8.3240    1.3072 H   0  0  0  0  0
    3.3294    8.3902   -0.4319 H   0  0  0  0  0
    3.2760   10.7505    1.1762 H   0  0  0  0  0
    3.1412   10.6365   -0.5843 H   0  0  0  0  0
    2.6212   13.1036   -0.4071 H   0  0  0  0  0
    3.9254   14.2533   -0.1245 H   0  0  0  0  0
    2.3267   14.3795    1.6761 H   0  0  0  0  0
    2.3810   12.6578    1.9804 H   0  0  0  0  0
    4.5819   14.5816    2.3309 H   0  0  0  0  0
    5.8241   12.8222    3.2896 H   0  0  0  0  0
    4.5237   11.7004    2.9416 H   0  0  0  0  0
    6.2370   13.2620    0.9394 H   0  0  0  0  0
    6.3090   11.5370    1.2631 H   0  0  0  0  0
    3.4844   13.0318   -2.3864 H   0  0  0  0  0
    4.5343   13.0651   -4.5828 H   0  0  0  0  0
    6.8515   12.2385   -4.8915 H   0  0  0  0  0
    8.1064   11.3477   -2.9458 H   0  0  0  0  0
    7.0840   11.2810   -0.7334 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  9  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8 40  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
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 33 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3596482

>  <PubChem CID>
24782914

>  <Formula>
C27H28F3NO2

>  <Molecular Weight>
455.521000

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

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2=CC(=CC(=C2)C(F)(F)F)COCC3(CCNCC3)C4=CC=CC=C4

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2=CC(=CC(=C2)C(F)(F)F)COCC3(CCNCC3)C4=CC=CC=C4

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

>  <InChI Key>
JBBNFYOJSDECNB-UHFFFAOYSA-N

