
 CHEMBL558962

 62 64  0  0  0  0  0  0  0  0999 V2000
    8.2077    2.2817   -0.0230 C   0  0  0  0  0
    7.5836    1.1576   -0.8614 C   0  0  0  0  0
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    5.3966   -0.0485   -0.0654 C   0  0  0  0  0
    7.9239    1.3697   -2.2845 N   0  0  0  0  0
    7.4743    0.3233   -3.2357 C   0  0  0  0  0
    7.9236    0.7270   -4.6613 C   0  0  0  0  0
    9.4589    0.7932   -4.7491 C   0  0  0  0  0
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    7.5323   -2.1290   -3.7926 N   0  0  0  0  0
    6.2090   -2.4773   -3.8065 C   0  0  0  0  0
    5.4295   -1.9180   -3.0482 O   0  0  0  0  0
    5.6727   -3.5427   -4.7268 C   0  0  0  0  0
    6.4967   -4.2857   -5.6031 C   0  0  0  0  0
    5.9499   -5.2555   -6.4498 C   0  0  0  0  0
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    3.7479   -4.7751   -5.5809 C   0  0  0  0  0
    4.2886   -3.8066   -4.7340 C   0  0  0  0  0
    3.9685   -6.4354   -7.2494 O   0  0  0  0  0
    4.5366   -7.4612   -7.9900 C   0  0  0  0  0
    3.7131   -8.5681   -7.9002 F   0  0  0  0  0
    4.6184   -7.0810   -9.3151 F   0  0  0  0  0
    5.7847   -7.8371   -7.5291 F   0  0  0  0  0
    2.7089    1.6196    3.4729 Cl  0  0  0  0  0
    9.3073    2.3020   -0.1802 H   0  0  0  0  0
    8.0102    2.1086    1.0564 H   0  0  0  0  0
    7.8047    3.2774   -0.3043 H   0  0  0  0  0
    8.1158    0.2630   -0.5186 H   0  0  0  0  0
    5.7627    3.0956   -1.4060 H   0  0  0  0  0
    3.3468    3.1159   -1.0799 H   0  0  0  0  0
    2.1850    1.1743   -0.1354 H   0  0  0  0  0
    2.2191   -1.0779    0.7628 H   0  0  0  0  0
    3.4534   -3.1014    1.4191 H   0  0  0  0  0
    5.9050   -3.2064    1.1595 H   0  0  0  0  0
    7.1380   -1.3431    0.2625 H   0  0  0  0  0
    7.5583    2.2983   -2.6002 H   0  0  0  0  0
    6.3657    0.2963   -3.2215 H   0  0  0  0  0
    7.4981    1.7196   -4.9267 H   0  0  0  0  0
    7.5406   -0.0079   -5.4027 H   0  0  0  0  0
    9.7682    1.0836   -5.7764 H   0  0  0  0  0
    9.8403    1.5671   -4.0480 H   0  0  0  0  0
    9.7856   -1.3039   -5.1657 H   0  0  0  0  0
   11.1866   -0.4863   -4.4110 H   0  0  0  0  0
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    7.8073   -1.3965   -1.8791 H   0  0  0  0  0
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    6.6203   -5.7798   -7.1130 H   0  0  0  0  0
    2.6797   -4.9548   -5.5703 H   0  0  0  0  0
    3.6198   -3.2561   -4.0840 H   0  0  0  0  0
    2.1874    0.3733    3.7318 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
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 24 25  1  0  0  0
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 29 30  1  0  0  0
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 34 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL558962

>  <PubChem CID>
11849476

>  <Formula>
C26H28ClF3N2O2

>  <Molecular Weight>
492.967000

>  <IUPAC Name>
N-[(1R,2R)-2-[[(1S)-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+;/m0./s1

>  <InChI Key>
DUVWTKJNMGYCBL-UDPNTKIMSA-N

