
 CHEMBL539090

 61 63  0  0  0  0  0  0  0  0999 V2000
    0.8106    1.7822    0.6727 C   0  0  0  0  0
    2.3246    1.9376    0.4941 C   0  0  0  0  0
    3.0263    1.5367    1.8039 C   0  0  0  0  0
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    3.8538   -0.2616    3.2370 C   0  0  0  0  0
    4.3178    0.6621    4.1643 C   0  0  0  0  0
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    4.5713    2.9459    4.9227 C   0  0  0  0  0
    4.3693    4.3119    4.7468 C   0  0  0  0  0
    3.7302    4.7812    3.6031 C   0  0  0  0  0
    3.2910    3.8916    2.6199 C   0  0  0  0  0
    3.4819    2.4944    2.7697 C   0  0  0  0  0
    2.7597    1.1604   -0.6899 N   0  0  0  0  0
    4.2172    1.0599   -0.9293 C   0  0  0  0  0
    4.4570    0.1501   -2.1670 C   0  0  0  0  0
    3.9207    0.8072   -3.4465 C   0  0  0  0  0
    4.5849    2.1722   -3.6639 C   0  0  0  0  0
    4.3405    3.0843   -2.4524 C   0  0  0  0  0
    4.8988    2.4486   -1.1515 C   0  0  0  0  0
    6.3522    2.2746   -1.2113 N   0  0  0  0  0
    7.2369    3.3116   -1.3253 C   0  0  0  0  0
    6.8164    4.4546   -1.3695 O   0  0  0  0  0
    8.7191    3.0409   -1.4407 C   0  0  0  0  0
    9.1100    1.8025   -2.0154 C   0  0  0  0  0
   10.4475    1.4772   -2.2072 C   0  0  0  0  0
   11.4416    2.3687   -1.8408 C   0  0  0  0  0
   11.1052    3.5922   -1.2747 C   0  0  0  0  0
    9.7607    3.9617   -1.0506 C   0  0  0  0  0
    9.5747    5.3115   -0.3616 C   0  0  0  0  0
   10.3383    5.3216    0.7934 F   0  0  0  0  0
   10.0377    6.3110   -1.1981 F   0  0  0  0  0
    8.2962    5.6256    0.0289 F   0  0  0  0  0
   -0.7910   -0.1613   -3.7187 Cl  0  0  0  0  0
    0.2847    2.0982   -0.2534 H   0  0  0  0  0
    0.4590    2.4223    1.5107 H   0  0  0  0  0
    0.5424    0.7270    0.8936 H   0  0  0  0  0
    2.4755    2.9989    0.2477 H   0  0  0  0  0
    2.8593   -0.5891    1.3868 H   0  0  0  0  0
    3.9961   -1.3199    3.4160 H   0  0  0  0  0
    4.8141    0.3064    5.0601 H   0  0  0  0  0
    5.0632    2.5978    5.8236 H   0  0  0  0  0
    4.7031    5.0097    5.5042 H   0  0  0  0  0
    3.5677    5.8445    3.4783 H   0  0  0  0  0
    2.7925    4.3223    1.7704 H   0  0  0  0  0
    2.3618    0.1933   -0.6378 H   0  0  0  0  0
    4.6916    0.5651   -0.0560 H   0  0  0  0  0
    3.9668   -0.8362   -2.0184 H   0  0  0  0  0
    5.5384   -0.0540   -2.3067 H   0  0  0  0  0
    4.1256    0.1500   -4.3189 H   0  0  0  0  0
    2.8197    0.9402   -3.3668 H   0  0  0  0  0
    5.6787    2.0382   -3.8162 H   0  0  0  0  0
    4.1665    2.6449   -4.5783 H   0  0  0  0  0
    4.7945    4.0765   -2.6447 H   0  0  0  0  0
    3.2466    3.2502   -2.3405 H   0  0  0  0  0
    4.6798    3.1131   -0.2893 H   0  0  0  0  0
    6.7239    1.3242   -1.1059 H   0  0  0  0  0
    8.3814    1.0818   -2.3545 H   0  0  0  0  0
   10.7127    0.5266   -2.6540 H   0  0  0  0  0
   12.4807    2.1091   -1.9952 H   0  0  0  0  0
   11.9073    4.2626   -0.9890 H   0  0  0  0  0
   -0.3286   -1.4082   -3.3674 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 44  1  0  0  0
 13 14  1  0  0  0
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 14 19  1  0  0  0
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 15 16  1  0  0  0
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 26 59  1  0  0  0
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 29 30  1  0  0  0
 33 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL539090

>  <PubChem CID>
11849387

>  <Formula>
C26H28ClF3N2O

>  <Molecular Weight>
476.968000

>  <IUPAC Name>
N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]-2-(trifluoromethyl)benzamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C1=CC=CC2=CC=CC=C21)NC3CCCCC3NC(=O)C4=CC=CC=C4C(F)(F)F.Cl

>  <Isomeric SMILES>
CC(C1=CC=CC2=CC=CC=C21)N[C@@H]3CCCC[C@H]3NC(=O)C4=CC=CC=C4C(F)(F)F.Cl

>  <InChI Std. ID>
InChI=1S/C26H27F3N2O.ClH/c1-17(19-13-8-10-18-9-2-3-11-20(18)19)30-23-15-6-7-16-24(23)31-25(32)21-12-4-5-14-22(21)26(27,28)29;/h2-5,8-14,17,23-24,30H,6-7,15-16H2,1H3,(H,31,32);1H/t17?,23-,24-;/m1./s1

>  <InChI Key>
VBFPKFRYOQBWBS-NSCKWKRSSA-N

