
 CHEMBL3596453

 55 58  0  0  0  0  0  0  0  0999 V2000
    3.8730    5.0196    1.2902 C   0  0  0  0  0
    3.6031    3.6747    0.8633 N   0  0  0  0  0
    2.4246    3.0804    0.4802 C   0  0  0  0  0
    2.6923    1.7980    0.2923 N   0  0  0  0  0
    4.0325    1.6290    0.5203 N   0  0  0  0  0
    4.5994    2.7723    0.8649 N   0  0  0  0  0
    1.1031    3.6951    0.3365 C   0  0  0  0  0
    0.9180    5.0144   -0.0968 C   0  0  0  0  0
   -0.3685    5.5587   -0.2503 C   0  0  0  0  0
   -1.4859    4.7665    0.0460 C   0  0  0  0  0
   -1.3321    3.4356    0.4559 C   0  0  0  0  0
   -0.0350    2.9133    0.5928 C   0  0  0  0  0
   -2.5280    2.5580    0.7345 C   0  0  0  0  0
   -2.5864    1.4800   -0.0951 F   0  0  0  0  0
   -2.5266    2.0590    2.0010 F   0  0  0  0  0
   -3.7199    3.2024    0.5892 F   0  0  0  0  0
   -0.5447    6.9799   -0.7191 C   0  0  0  0  0
   -0.6454    7.8298    0.4195 O   0  0  0  0  0
   -0.6641    9.2092    0.0352 C   0  0  0  0  0
   -0.7590   10.1532    1.2684 C   0  0  0  0  0
   -2.0362    9.8078    2.0910 C   0  0  0  0  0
   -2.3306   10.8532    3.1709 C   0  0  0  0  0
   -2.5009   12.1906    2.6001 N   0  0  0  0  0
   -1.3127   12.5939    1.8497 C   0  0  0  0  0
   -0.9934   11.5998    0.7318 C   0  0  0  0  0
    0.5586   10.0076    2.0726 C   0  0  0  0  0
    1.6967   10.7825    1.7786 C   0  0  0  0  0
    2.8877   10.6387    2.4996 C   0  0  0  0  0
    2.9780    9.7045    3.5241 C   0  0  0  0  0
    1.8816    8.9036    3.8168 C   0  0  0  0  0
    0.6928    9.0469    3.0932 C   0  0  0  0  0
    4.7806    5.0314    1.8991 H   0  0  0  0  0
    3.0353    5.3865    1.8900 H   0  0  0  0  0
    4.0212    5.6379    0.4021 H   0  0  0  0  0
    1.7704    5.6392   -0.3507 H   0  0  0  0  0
   -2.4849    5.1901   -0.0559 H   0  0  0  0  0
    0.0872    1.8736    0.9036 H   0  0  0  0  0
   -1.4509    7.0669   -1.3304 H   0  0  0  0  0
    0.3098    7.2744   -1.3407 H   0  0  0  0  0
   -1.5300    9.3661   -0.6211 H   0  0  0  0  0
    0.2414    9.4337   -0.5433 H   0  0  0  0  0
   -1.9895    8.8137    2.5462 H   0  0  0  0  0
   -2.8996    9.7675    1.4108 H   0  0  0  0  0
   -3.2554   10.5808    3.6920 H   0  0  0  0  0
   -1.5427   10.8706    3.9322 H   0  0  0  0  0
   -3.3100   12.1894    1.9791 H   0  0  0  0  0
   -1.4989   13.5802    1.4096 H   0  0  0  0  0
   -0.4622   12.7164    2.5294 H   0  0  0  0  0
   -1.8450   11.5911    0.0353 H   0  0  0  0  0
   -0.1505   11.9654    0.1367 H   0  0  0  0  0
    1.6925   11.5178    0.9802 H   0  0  0  0  0
    3.7450   11.2619    2.2573 H   0  0  0  0  0
    3.9000    9.5982    4.0887 H   0  0  0  0  0
    1.9446    8.1625    4.6094 H   0  0  0  0  0
   -0.1230    8.3742    3.3433 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 37  1  0  0  0
 13 16  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 20 26  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
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 25 50  1  0  0  0
 26 27  2  0  0  0
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 27 28  1  0  0  0
 27 51  1  0  0  0
 28 29  2  0  0  0
 28 52  1  0  0  0
 29 30  1  0  0  0
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 30 31  2  0  0  0
 30 54  1  0  0  0
 31 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3596453

>  <PubChem CID>
58993550

>  <Formula>
C22H24F3N5O

>  <Molecular Weight>
431.463000

>  <IUPAC Name>
4-[[3-(1-methyltetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN1C(=NN=N1)C2=CC(=CC(=C2)C(F)(F)F)COCC3(CCNCC3)C4=CC=CC=C4

>  <Isomeric SMILES>
CN1C(=NN=N1)C2=CC(=CC(=C2)C(F)(F)F)COCC3(CCNCC3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C22H24F3N5O/c1-30-20(27-28-29-30)17-11-16(12-19(13-17)22(23,24)25)14-31-15-21(7-9-26-10-8-21)18-5-3-2-4-6-18/h2-6,11-13,26H,7-10,14-15H2,1H3

>  <InChI Key>
YBONVDRNZRBMIK-UHFFFAOYSA-N

