
 CHEMBL3596448

 53 56  0  0  0  0  0  0  0  0999 V2000
    2.5886   -0.0925   -2.4114 C   0  0  0  0  0
    2.0254    0.9031   -1.5667 O   0  0  0  0  0
    2.8979    1.6818   -0.8534 C   0  0  0  0  0
    2.3520    2.4247    0.2095 C   0  0  0  0  0
    3.2028    3.2189    1.0140 C   0  0  0  0  0
    4.5781    3.2716    0.7685 C   0  0  0  0  0
    5.0940    2.5775   -0.3370 C   0  0  0  0  0
    4.2609    1.7862   -1.1330 C   0  0  0  0  0
    5.4811    4.0081    1.5822 N   0  0  0  0  0
    5.4284    4.4519    2.8893 C   0  0  0  0  0
    6.5073    5.1785    3.1320 N   0  0  0  0  0
    7.2720    5.1218    2.0048 N   0  0  0  0  0
    6.6917    4.3757    1.0833 N   0  0  0  0  0
    4.4174    4.0523    3.8734 C   0  0  0  0  0
    4.9099    4.0559    5.1429 F   0  0  0  0  0
    3.3459    4.8889    3.8758 F   0  0  0  0  0
    3.9370    2.7994    3.6742 F   0  0  0  0  0
    0.8758    2.3619    0.5400 C   0  0  0  0  0
    0.3105    3.6649    0.4089 O   0  0  0  0  0
   -1.1150    3.7072    0.6544 C   0  0  0  0  0
   -1.3944    3.6524    2.1586 C   0  0  0  0  0
   -0.8221    4.8914    2.8385 C   0  0  0  0  0
   -1.3947    6.1745    2.2438 C   0  0  0  0  0
   -1.3288    6.2499    0.7921 N   0  0  0  0  0
   -1.6770    5.0287    0.0424 C   0  0  0  0  0
   -3.1585    4.9225   -0.3296 C   0  0  0  0  0
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   -5.5443    5.0261    0.1844 C   0  0  0  0  0
   -5.8614    4.6675   -1.1208 C   0  0  0  0  0
   -4.8402    4.4263   -2.0356 C   0  0  0  0  0
   -3.5042    4.5512   -1.6434 C   0  0  0  0  0
    1.7698   -0.7187   -2.7800 H   0  0  0  0  0
    3.2791   -0.7403   -1.8592 H   0  0  0  0  0
    3.0775    0.3602   -3.2791 H   0  0  0  0  0
    2.7311    3.8080    1.7975 H   0  0  0  0  0
    6.1541    2.6115   -0.5849 H   0  0  0  0  0
    4.7146    1.2606   -1.9691 H   0  0  0  0  0
    0.7765    2.0002    1.5680 H   0  0  0  0  0
    0.3372    1.6688   -0.1131 H   0  0  0  0  0
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   -0.9503    2.7625    2.6122 H   0  0  0  0  0
   -2.4731    3.5898    2.3423 H   0  0  0  0  0
   -1.0455    4.8547    3.9099 H   0  0  0  0  0
    0.2714    4.8955    2.7447 H   0  0  0  0  0
   -2.4237    6.3075    2.5895 H   0  0  0  0  0
   -0.8380    7.0257    2.6551 H   0  0  0  0  0
   -1.8592    7.0419    0.4337 H   0  0  0  0  0
   -1.1461    5.1683   -0.9094 H   0  0  0  0  0
   -4.0100    5.4147    1.6078 H   0  0  0  0  0
   -6.3370    5.2130    0.9041 H   0  0  0  0  0
   -6.8996    4.5748   -1.4241 H   0  0  0  0  0
   -5.0824    4.1420   -3.0557 H   0  0  0  0  0
   -2.7259    4.3560   -2.3795 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  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8 37  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 14 17  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
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 20 25  1  0  0  0
 20 21  1  0  0  0
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 21 22  1  0  0  0
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 22 23  1  0  0  0
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 26 27  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3596448

>  <PubChem CID>
122182823

>  <Formula>
C21H22F3N5O2

>  <Molecular Weight>
433.435000

>  <IUPAC Name>
(2S,3S)-3-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxy]-2-phenylpiperidine

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=C(C=C(C=C1)N2C(=NN=N2)C(F)(F)F)COC3CCCNC3C4=CC=CC=C4

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)N2C(=NN=N2)C(F)(F)F)CO[C@H]3CCCN[C@H]3C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C21H22F3N5O2/c1-30-17-10-9-16(29-20(21(22,23)24)26-27-28-29)12-15(17)13-31-18-8-5-11-25-19(18)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,18-19,25H,5,8,11,13H2,1H3/t18-,19-/m0/s1

>  <InChI Key>
MZXKMPCJVWNMRA-OALUTQOASA-N

