
 CHEMBL3596454

 55 58  0  0  0  0  0  0  0  0999 V2000
    3.9863   -1.7317    3.6616 C   0  0  0  0  0
    4.5187   -0.5056    3.1335 N   0  0  0  0  0
    5.1063   -0.4467    1.9257 N   0  0  0  0  0
    5.4711    0.8485    1.9015 C   0  0  0  0  0
    5.1043    1.5180    3.0482 N   0  0  0  0  0
    4.4967    0.6383    3.8310 N   0  0  0  0  0
    6.1808    1.4908    0.8017 C   0  0  0  0  0
    6.5773    2.8334    0.8996 C   0  0  0  0  0
    7.2675    3.4635   -0.1470 C   0  0  0  0  0
    7.5681    2.7286   -1.3039 C   0  0  0  0  0
    7.1810    1.3862   -1.4282 C   0  0  0  0  0
    6.4860    0.7791   -0.3683 C   0  0  0  0  0
    7.5016    0.5894   -2.6682 C   0  0  0  0  0
    8.2811   -0.4959   -2.4047 F   0  0  0  0  0
    6.3839    0.1066   -3.2795 F   0  0  0  0  0
    8.1663    1.3018   -3.6207 F   0  0  0  0  0
    7.6953    4.9046   -0.0338 C   0  0  0  0  0
    9.1172    4.9422    0.0356 O   0  0  0  0  0
    9.6227    6.2796   -0.0179 C   0  0  0  0  0
   11.1868    6.3110   -0.0124 C   0  0  0  0  0
   11.6462    7.7663    0.3094 C   0  0  0  0  0
   11.3843    8.1923    1.7558 C   0  0  0  0  0
   11.9752    7.2621    2.7123 N   0  0  0  0  0
   11.4783    5.9019    2.5058 C   0  0  0  0  0
   11.7759    5.3940    1.0958 C   0  0  0  0  0
   11.6952    5.8278   -1.3986 C   0  0  0  0  0
   12.3697    6.6691   -2.3018 C   0  0  0  0  0
   12.8221    6.1975   -3.5395 C   0  0  0  0  0
   12.5970    4.8774   -3.9126 C   0  0  0  0  0
   11.9220    4.0261   -3.0466 C   0  0  0  0  0
   11.4817    4.4952   -1.8057 C   0  0  0  0  0
    3.4317   -1.5230    4.5801 H   0  0  0  0  0
    4.8206   -2.4052    3.8721 H   0  0  0  0  0
    3.3181   -2.1710    2.9168 H   0  0  0  0  0
    6.3544    3.3964    1.8055 H   0  0  0  0  0
    8.1200    3.2120   -2.1112 H   0  0  0  0  0
    6.1853   -0.2655   -0.4594 H   0  0  0  0  0
    7.2736    5.3710    0.8639 H   0  0  0  0  0
    7.3360    5.4558   -0.9113 H   0  0  0  0  0
    9.2129    6.8133    0.8446 H   0  0  0  0  0
    9.2450    6.7744   -0.9223 H   0  0  0  0  0
   11.1547    8.4815   -0.3630 H   0  0  0  0  0
   12.7277    7.8607    0.1386 H   0  0  0  0  0
   11.8217    9.1842    1.9192 H   0  0  0  0  0
   10.3130    8.3043    1.9535 H   0  0  0  0  0
   12.9897    7.2622    2.5959 H   0  0  0  0  0
   11.9650    5.2429    3.2338 H   0  0  0  0  0
   10.4047    5.8566    2.7218 H   0  0  0  0  0
   12.8661    5.3259    0.9697 H   0  0  0  0  0
   11.4021    4.3670    1.0144 H   0  0  0  0  0
   12.5683    7.7119   -2.0723 H   0  0  0  0  0
   13.3515    6.8668   -4.2120 H   0  0  0  0  0
   12.9468    4.5129   -4.8743 H   0  0  0  0  0
   11.7362    2.9933   -3.3311 H   0  0  0  0  0
   10.9587    3.7953   -1.1570 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
  4  5  1  0  0  0
  4  7  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
 25 49  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 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
 29 53  1  0  0  0
 30 31  2  0  0  0
 30 54  1  0  0  0
 31 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3596454

>  <PubChem CID>
58993657

>  <Formula>
C22H24F3N5O

>  <Molecular Weight>
431.463000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN1N=C(N=N1)C2=CC(=CC(=C2)C(F)(F)F)COCC3(CCNCC3)C4=CC=CC=C4

>  <Isomeric SMILES>
CN1N=C(N=N1)C2=CC(=CC(=C2)C(F)(F)F)COCC3(CCNCC3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C22H24F3N5O/c1-30-28-20(27-29-30)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>
UZYVDYRJTQGWTR-UHFFFAOYSA-N

