
 CHEMBL536975

 62 64  0  0  0  0  0  0  0  0999 V2000
    3.4655   -0.7882    0.7321 C   0  0  0  0  0
    2.8012   -0.1941   -0.5299 C   0  0  0  0  0
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    0.3869    0.1815   -1.4366 C   0  0  0  0  0
    3.5061    1.0215   -1.0152 N   0  0  0  0  0
    4.9552    0.8927   -1.3419 C   0  0  0  0  0
    5.1757   -0.0472   -2.5533 C   0  0  0  0  0
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    5.0814    1.9187   -4.1368 C   0  0  0  0  0
    4.8735    2.8616   -2.9440 C   0  0  0  0  0
    5.5899    2.2845   -1.6923 C   0  0  0  0  0
    5.5803    3.2013   -0.5465 N   0  0  0  0  0
    6.1213    4.4610   -0.6115 C   0  0  0  0  0
    6.5873    4.8680   -1.6648 O   0  0  0  0  0
    6.1667    5.3739    0.5736 C   0  0  0  0  0
    6.3518    6.7532    0.3598 C   0  0  0  0  0
    6.4163    7.6412    1.4319 C   0  0  0  0  0
    6.3313    7.1790    2.7466 C   0  0  0  0  0
    6.1424    5.8000    2.9759 C   0  0  0  0  0
    6.0536    4.9067    1.8990 C   0  0  0  0  0
    6.4189    8.0935    3.7509 O   0  0  0  0  0
    6.8596    7.9034    5.0503 C   0  0  0  0  0
    7.7469    8.9167    5.3597 F   0  0  0  0  0
    5.7855    7.9765    5.9162 F   0  0  0  0  0
    7.5202    6.6999    5.2238 F   0  0  0  0  0
    0.0514   -2.4434    3.1313 Cl  0  0  0  0  0
    4.4785   -1.1755    0.5032 H   0  0  0  0  0
    3.5638   -0.0375    1.5420 H   0  0  0  0  0
    2.8722   -1.6561    1.0938 H   0  0  0  0  0
    2.8634   -1.0223   -1.2599 H   0  0  0  0  0
    1.4522    0.4377    1.8191 H   0  0  0  0  0
   -0.8799    1.0095    2.1526 H   0  0  0  0  0
   -2.4475    1.0944    0.2690 H   0  0  0  0  0
   -2.9192    0.8556   -2.1050 H   0  0  0  0  0
   -2.1728    0.3264   -4.3900 H   0  0  0  0  0
    0.1748   -0.3138   -4.8167 H   0  0  0  0  0
    1.7745   -0.4287   -2.9932 H   0  0  0  0  0
    3.3756    1.7638   -0.2903 H   0  0  0  0  0
    5.5130    0.4928   -0.4704 H   0  0  0  0  0
    4.7781   -1.0615   -2.3519 H   0  0  0  0  0
    6.2681   -0.1639   -2.7275 H   0  0  0  0  0
    4.7238   -0.1507   -4.6860 H   0  0  0  0  0
    3.4462    0.6262   -3.6979 H   0  0  0  0  0
    6.1685    1.8451   -4.3624 H   0  0  0  0  0
    4.5693    2.3276   -5.0344 H   0  0  0  0  0
    5.2777    3.8413   -3.2548 H   0  0  0  0  0
    3.7895    3.0018   -2.7378 H   0  0  0  0  0
    6.6617    2.1199   -1.9518 H   0  0  0  0  0
    5.1778    2.8742    0.3410 H   0  0  0  0  0
    6.4341    7.1481   -0.6461 H   0  0  0  0  0
    6.5489    8.6986    1.2409 H   0  0  0  0  0
    6.0518    5.4072    3.9787 H   0  0  0  0  0
    5.9240    3.8565    2.1133 H   0  0  0  0  0
   -1.1693   -2.7395    3.6929 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 43  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
 13 14  1  0  0  0
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 14 19  1  0  0  0
 14 15  1  0  0  0
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 21 23  1  0  0  0
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 24 25  1  0  0  0
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 25 26  2  0  0  0
 25 59  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 60  1  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 34 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL536975

>  <PubChem CID>
11849472

>  <Formula>
C26H28ClF3N2O2

>  <Molecular Weight>
492.967000

>  <IUPAC Name>
N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-4-(trifluoromethoxy)benzamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C1=CC=CC2=CC=CC=C21)NC3CCCCC3NC(=O)C4=CC=C(C=C4)OC(F)(F)F.Cl

>  <Isomeric SMILES>
C[C@H](C1=CC=CC2=CC=CC=C21)N[C@H]3CCCC[C@@H]3NC(=O)C4=CC=C(C=C4)OC(F)(F)F.Cl

>  <InChI Std. ID>
InChI=1S/C26H27F3N2O2.ClH/c1-17(21-10-6-8-18-7-2-3-9-22(18)21)30-23-11-4-5-12-24(23)31-25(32)19-13-15-20(16-14-19)33-26(27,28)29;/h2-3,6-10,13-17,23-24,30H,4-5,11-12H2,1H3,(H,31,32);1H/t17-,23+,24+;/m1./s1

>  <InChI Key>
DUVWTKJNMGYCBL-GRFVZBLOSA-N

