
 CHEMBL209531

 53 55  0  0  0  0  0  0  0  0999 V2000
    0.7165    0.3923   -0.0520 C   0  0  0  0  0
    2.1501    0.2357   -0.2522 N   0  0  0  0  0
    2.8585    1.4979   -0.0508 C   0  0  0  0  0
    4.3687    1.3468   -0.3034 C   0  0  0  0  0
    5.0837    2.6933   -0.0921 C   0  0  0  0  0
    6.4505    2.3289    0.4523 C   0  0  0  0  0
    6.1404    1.1770    1.4006 C   0  0  0  0  0
    5.0732    0.3331    0.6493 C   0  0  0  0  0
    5.5430   -0.9042   -0.1092 C   0  0  0  0  0
    6.7804   -0.9829   -0.7634 C   0  0  0  0  0
    7.1699   -2.1494   -1.4268 C   0  0  0  0  0
    6.3216   -3.2523   -1.4624 C   0  0  0  0  0
    5.0817   -3.1891   -0.8344 C   0  0  0  0  0
    4.6975   -2.0259   -0.1641 C   0  0  0  0  0
    7.3381    0.5132    1.7737 O   0  0  0  0  0
    7.1512   -0.4473    2.8116 C   0  0  0  0  0
    8.4080   -1.2727    2.9388 C   0  0  0  0  0
    8.3420   -2.6729    2.9836 C   0  0  0  0  0
    9.5044   -3.4484    3.1238 C   0  0  0  0  0
   10.7470   -2.7991    3.2182 C   0  0  0  0  0
   10.8382   -1.4004    3.1753 C   0  0  0  0  0
    9.6600   -0.6496    3.0399 C   0  0  0  0  0
   12.1695   -0.6934    3.2645 C   0  0  0  0  0
   12.4599    0.0211    2.1428 F   0  0  0  0  0
   12.2213    0.1921    4.2978 F   0  0  0  0  0
   13.2208   -1.5405    3.4490 F   0  0  0  0  0
    9.4362   -4.9564    3.1764 C   0  0  0  0  0
   10.1563   -5.5456    2.1823 F   0  0  0  0  0
    9.9348   -5.4540    4.3426 F   0  0  0  0  0
    8.1731   -5.4542    3.0705 F   0  0  0  0  0
    0.2237   -0.5758   -0.1831 H   0  0  0  0  0
    0.2841    1.0925   -0.7733 H   0  0  0  0  0
    0.4944    0.7388    0.9626 H   0  0  0  0  0
    2.3274   -0.1072   -1.1977 H   0  0  0  0  0
    2.6941    1.8492    0.9756 H   0  0  0  0  0
    2.4610    2.2624   -0.7303 H   0  0  0  0  0
    4.5174    1.0481   -1.3507 H   0  0  0  0  0
    4.5511    3.3143    0.6387 H   0  0  0  0  0
    5.1545    3.2664   -1.0222 H   0  0  0  0  0
    7.1310    2.0260   -0.3503 H   0  0  0  0  0
    6.9271    3.1668    0.9720 H   0  0  0  0  0
    5.6819    1.6068    2.3030 H   0  0  0  0  0
    4.3729   -0.0152    1.4209 H   0  0  0  0  0
    7.4754   -0.1489   -0.7484 H   0  0  0  0  0
    8.1419   -2.1949   -1.9109 H   0  0  0  0  0
    6.6270   -4.1582   -1.9781 H   0  0  0  0  0
    4.4126   -4.0444   -0.8622 H   0  0  0  0  0
    3.7235   -2.0005    0.3230 H   0  0  0  0  0
    6.2970   -1.0966    2.5927 H   0  0  0  0  0
    6.9578    0.0695    3.7583 H   0  0  0  0  0
    7.3737   -3.1683    2.8983 H   0  0  0  0  0
   11.6544   -3.3973    3.3241 H   0  0  0  0  0
    9.7166    0.4389    2.9975 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  8  1  0  0  0
  4  5  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  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  2  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 13 14  2  0  0  0
 13 47  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 19 20  2  0  0  0
 19 27  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 53  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL209531

>  <PubChem CID>
44415443

>  <Formula>
C22H23F6NO

>  <Molecular Weight>
431.422000

>  <IUPAC Name>
1-[(1R,2R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclopentyl]-N-methylmethanamine

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CNCC1CCC(C1C2=CC=CC=C2)OCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

>  <Isomeric SMILES>
CNC[C@@H]1CC[C@@H]([C@H]1C2=CC=CC=C2)OCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C22H23F6NO/c1-29-12-16-7-8-19(20(16)15-5-3-2-4-6-15)30-13-14-9-17(21(23,24)25)11-18(10-14)22(26,27)28/h2-6,9-11,16,19-20,29H,7-8,12-13H2,1H3/t16-,19-,20-/m0/s1

>  <InChI Key>
ALIXCTQWFWWYNZ-VDGAXYAQSA-N

