
 CHEMBL3596452

 52 55  0  0  0  0  0  0  0  0999 V2000
   -0.7573    0.0072    0.1961 C   0  0  0  0  0
   -1.8642   -0.2078   -0.8382 C   0  0  0  0  0
   -1.7444   -1.5136   -1.4846 N   0  0  0  0  0
   -1.8107   -2.5912   -0.5000 C   0  0  0  0  0
   -0.6704   -2.4693    0.5094 C   0  0  0  0  0
   -0.6951   -1.1146    1.2764 C   0  0  0  0  0
    0.6547   -0.9691    2.0426 C   0  0  0  0  0
    0.7468    0.3219    2.6472 O   0  0  0  0  0
    1.9557    0.4880    3.3811 C   0  0  0  0  0
    2.0122    1.8771    3.9721 C   0  0  0  0  0
    2.7488    2.1136    5.1417 C   0  0  0  0  0
    2.8440    3.4033    5.6878 C   0  0  0  0  0
    2.1944    4.4677    5.0393 C   0  0  0  0  0
    1.4635    4.2594    3.8610 C   0  0  0  0  0
    1.3864    2.9620    3.3368 C   0  0  0  0  0
    0.7999    5.3657    3.1835 C   0  0  0  0  0
    0.8556    6.6511    3.5792 N   0  0  0  0  0
    0.1061    7.2240    2.6263 N   0  0  0  0  0
   -0.3955    6.4047    1.6973 N   0  0  0  0  0
    0.0440    5.2035    2.0430 N   0  0  0  0  0
    3.6299    3.6627    6.9496 C   0  0  0  0  0
    4.6334    4.5643    6.7623 F   0  0  0  0  0
    2.8583    4.1636    7.9533 F   0  0  0  0  0
    4.2248    2.5471    7.4589 F   0  0  0  0  0
   -1.8412   -1.0833    2.3203 C   0  0  0  0  0
   -2.7354   -0.0050    2.4370 C   0  0  0  0  0
   -3.7402    0.0105    3.4113 C   0  0  0  0  0
   -3.8651   -1.0444    4.3073 C   0  0  0  0  0
   -2.9829   -2.1149    4.2309 C   0  0  0  0  0
   -1.9846   -2.1326    3.2517 C   0  0  0  0  0
    0.2002    0.0309   -0.3450 H   0  0  0  0  0
   -0.8570    1.0025    0.6442 H   0  0  0  0  0
   -1.7833    0.5691   -1.6069 H   0  0  0  0  0
   -2.8585   -0.1015   -0.3920 H   0  0  0  0  0
   -2.5058   -1.6238   -2.1544 H   0  0  0  0  0
   -2.7856   -2.5994    0.0011 H   0  0  0  0  0
   -1.7159   -3.5474   -1.0265 H   0  0  0  0  0
   -0.6952   -3.3302    1.1857 H   0  0  0  0  0
    0.2793   -2.5576   -0.0381 H   0  0  0  0  0
    1.4949   -1.0825    1.3456 H   0  0  0  0  0
    0.7587   -1.7414    2.8145 H   0  0  0  0  0
    2.8167    0.3512    2.7169 H   0  0  0  0  0
    1.9897   -0.2592    4.1826 H   0  0  0  0  0
    3.2525    1.2826    5.6361 H   0  0  0  0  0
    2.2654    5.4709    5.4612 H   0  0  0  0  0
    0.8238    2.7831    2.4200 H   0  0  0  0  0
   -0.0719    8.2239    2.6049 H   0  0  0  0  0
   -2.6679    0.8628    1.7883 H   0  0  0  0  0
   -4.4157    0.8597    3.4749 H   0  0  0  0  0
   -4.6377   -1.0244    5.0707 H   0  0  0  0  0
   -3.0612   -2.9344    4.9404 H   0  0  0  0  0
   -1.3025   -2.9789    3.2474 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6 25  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 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
 11 44  1  0  0  0
 12 13  2  0  0  0
 12 21  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  2  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 27 28  2  0  0  0
 27 49  1  0  0  0
 28 29  1  0  0  0
 28 50  1  0  0  0
 29 30  2  0  0  0
 29 51  1  0  0  0
 30 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3596452

>  <PubChem CID>
58993596

>  <Formula>
C21H22F3N5O

>  <Molecular Weight>
417.436000

>  <IUPAC Name>
4-phenyl-4-[[3-(2H-tetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]piperidine

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CNCCC1(COCC2=CC(=CC(=C2)C3=NNN=N3)C(F)(F)F)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CNCCC1(COCC2=CC(=CC(=C2)C3=NNN=N3)C(F)(F)F)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C21H22F3N5O/c22-21(23,24)18-11-15(10-16(12-18)19-26-28-29-27-19)13-30-14-20(6-8-25-9-7-20)17-4-2-1-3-5-17/h1-5,10-12,25H,6-9,13-14H2,(H,26,27,28,29)

>  <InChI Key>
UZKYNGFCRNTQPY-UHFFFAOYSA-N

