
 CHEMBL3596472

 60 64  0  0  0  0  0  0  0  0999 V2000
    4.5220    2.2602   -2.8115 C   0  0  0  0  0
    4.2536    3.7124   -3.2058 C   0  0  0  0  0
    2.8319    3.9247   -3.4734 N   0  0  0  0  0
    2.0157    3.5897   -2.3063 C   0  0  0  0  0
    2.2297    2.1366   -1.8775 C   0  0  0  0  0
    3.7201    1.8317   -1.5448 C   0  0  0  0  0
    3.9006    0.2964   -1.3719 C   0  0  0  0  0
    3.0853   -0.2071   -0.3063 O   0  0  0  0  0
    3.1505   -1.6277   -0.1727 C   0  0  0  0  0
    4.5033   -2.1018    0.3033 C   0  0  0  0  0
    5.0602   -1.5920    1.4815 C   0  0  0  0  0
    6.3295   -2.0028    1.9064 C   0  0  0  0  0
    7.0390   -2.9391    1.1296 C   0  0  0  0  0
    6.5084   -3.4803   -0.0552 C   0  0  0  0  0
    5.2254   -3.0505   -0.4401 C   0  0  0  0  0
    7.2732   -4.4551   -0.8710 C   0  0  0  0  0
    8.0957   -5.4274   -0.2678 C   0  0  0  0  0
    8.8028   -6.3017   -1.0709 C   0  0  0  0  0
    8.7164   -6.2616   -2.4396 C   0  0  0  0  0
    7.9237   -5.3420   -3.0824 C   0  0  0  0  0
    7.2079   -4.4336   -2.2906 C   0  0  0  0  0
    9.4883   -7.2067   -3.0383 O   0  0  0  0  0
   10.0893   -7.8345   -1.8869 C   0  0  0  0  0
    9.6437   -7.2766   -0.6325 O   0  0  0  0  0
    6.9190   -1.4848    3.1951 C   0  0  0  0  0
    6.6754   -2.3202    4.2424 F   0  0  0  0  0
    8.2731   -1.3441    3.1410 F   0  0  0  0  0
    6.4350   -0.2683    3.5677 F   0  0  0  0  0
    4.2259    2.5195   -0.2500 C   0  0  0  0  0
    5.5856    2.8323   -0.0614 C   0  0  0  0  0
    6.0429    3.4373    1.1142 C   0  0  0  0  0
    5.1544    3.7292    2.1422 C   0  0  0  0  0
    3.8125    3.4025    1.9996 C   0  0  0  0  0
    3.3576    2.7973    0.8233 C   0  0  0  0  0
    4.2293    1.6197   -3.6565 H   0  0  0  0  0
    5.5985    2.0986   -2.6983 H   0  0  0  0  0
    4.8163    3.9410   -4.1180 H   0  0  0  0  0
    4.6064    4.4070   -2.4348 H   0  0  0  0  0
    2.6805    4.9042   -3.7156 H   0  0  0  0  0
    2.2277    4.2817   -1.4841 H   0  0  0  0  0
    0.9621    3.7283   -2.5715 H   0  0  0  0  0
    1.5551    1.8926   -1.0506 H   0  0  0  0  0
    1.9083    1.4866   -2.7051 H   0  0  0  0  0
    4.9544    0.0702   -1.1700 H   0  0  0  0  0
    3.6171   -0.2189   -2.2983 H   0  0  0  0  0
    2.8646   -2.0953   -1.1221 H   0  0  0  0  0
    2.3987   -1.9251    0.5668 H   0  0  0  0  0
    4.5029   -0.8532    2.0611 H   0  0  0  0  0
    8.0354   -3.2338    1.4607 H   0  0  0  0  0
    4.7699   -3.4604   -1.3407 H   0  0  0  0  0
    8.1834   -5.5129    0.8108 H   0  0  0  0  0
    7.8620   -5.3152   -4.1641 H   0  0  0  0  0
    6.6012   -3.6865   -2.7995 H   0  0  0  0  0
    9.8451   -8.9024   -1.9014 H   0  0  0  0  0
   11.1776   -7.7216   -1.9548 H   0  0  0  0  0
    6.3298    2.6021   -0.8182 H   0  0  0  0  0
    7.0977    3.6700    1.2278 H   0  0  0  0  0
    5.5100    4.1941    3.0582 H   0  0  0  0  0
    3.1148    3.6045    2.8076 H   0  0  0  0  0
    2.3066    2.5285    0.7802 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
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 12 13  2  0  0  0
 12 25  1  0  0  0
 13 14  1  0  0  0
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 14 15  2  0  0  0
 14 16  1  0  0  0
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 16 21  1  0  0  0
 16 17  2  0  0  0
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 18 24  1  0  0  0
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 19 22  1  0  0  0
 19 20  1  0  0  0
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 25 27  1  0  0  0
 25 26  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
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 31 32  2  0  0  0
 31 57  1  0  0  0
 32 33  1  0  0  0
 32 58  1  0  0  0
 33 34  2  0  0  0
 33 59  1  0  0  0
 34 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3596472

>  <PubChem CID>
24784190

>  <Formula>
C27H26F3NO3

>  <Molecular Weight>
469.504000

>  <IUPAC Name>
4-[[3-(1,3-benzodioxol-5-yl)-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=CC4=C(C=C3)OCO4)C(F)(F)F)C5=CC=CC=C5

>  <Isomeric SMILES>
C1CNCCC1(COCC2=CC(=CC(=C2)C3=CC4=C(C=C3)OCO4)C(F)(F)F)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C27H26F3NO3/c28-27(29,30)23-13-19(12-21(14-23)20-6-7-24-25(15-20)34-18-33-24)16-32-17-26(8-10-31-11-9-26)22-4-2-1-3-5-22/h1-7,12-15,31H,8-11,16-18H2

>  <InChI Key>
WJNZUDACYWRORF-UHFFFAOYSA-N

