
 CHEMBL269898

 63 65  0  0  0  0  0  0  0  0999 V2000
    0.5148   -1.7762    1.3526 C   0  0  0  0  0
    1.9109   -1.8255    0.8054 C   0  0  0  0  0
    2.1614   -2.4201   -0.4366 C   0  0  0  0  0
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    6.0037   -2.3580   -0.5488 C   0  0  0  0  0
    6.5164   -1.3446   -1.4742 N   0  0  0  0  0
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    8.4797   -0.3177   -2.6443 C   0  0  0  0  0
    9.9433   -0.3159   -2.7671 N   0  0  0  0  0
   10.7854    0.2423   -1.8318 C   0  0  0  0  0
   10.3974    0.8441   -0.8336 O   0  0  0  0  0
   12.2687    0.0514   -2.1631 C   0  0  0  0  0
   13.0990    0.7361   -1.1965 N   0  0  0  0  0
   14.4714    0.6576   -1.2620 C   0  0  0  0  0
   15.0467   -0.0120   -2.1158 O   0  0  0  0  0
   15.2576    1.4436   -0.2632 C   0  0  0  0  0
   14.6844    1.9911    0.8936 C   0  0  0  0  0
   15.4624    2.7357    1.7990 C   0  0  0  0  0
   16.8296    2.9126    1.5381 C   0  0  0  0  0
   17.4104    2.3553    0.3997 C   0  0  0  0  0
   16.6282    1.6238   -0.4959 C   0  0  0  0  0
   14.8472    3.3448    3.0360 C   0  0  0  0  0
   15.4447    2.9163    4.1814 F   0  0  0  0  0
   14.9428    4.7028    3.0469 F   0  0  0  0  0
   13.5221    3.0634    3.1771 F   0  0  0  0  0
    3.6657   -3.2194   -2.2700 C   0  0  0  0  0
   -0.2118   -1.5964    0.5534 H   0  0  0  0  0
    0.4040   -0.9689    2.0838 H   0  0  0  0  0
    0.2743   -2.7258    1.8419 H   0  0  0  0  0
    1.3240   -2.8007   -1.0197 H   0  0  0  0  0
    5.1156   -1.1272    1.6961 H   0  0  0  0  0
    2.8217   -0.8901    2.5256 H   0  0  0  0  0
    6.0610   -3.3599   -0.9860 H   0  0  0  0  0
    6.6204   -2.3858    0.3586 H   0  0  0  0  0
    6.3524   -0.4277   -1.0552 H   0  0  0  0  0
    8.5089   -1.4681   -0.7975 H   0  0  0  0  0
    7.9696   -3.6881   -1.8738 H   0  0  0  0  0
    9.3793   -2.9330   -2.5555 H   0  0  0  0  0
    7.9829   -3.8358   -4.3480 H   0  0  0  0  0
    6.5793   -2.9441   -3.7839 H   0  0  0  0  0
    9.1251   -1.8225   -5.0215 H   0  0  0  0  0
    7.4998   -1.7466   -5.6749 H   0  0  0  0  0
    8.2692    0.4247   -4.6758 H   0  0  0  0  0
    6.7745   -0.1795   -3.9747 H   0  0  0  0  0
    8.2020    0.6327   -2.1701 H   0  0  0  0  0
   10.3578   -0.9012   -3.4817 H   0  0  0  0  0
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   12.6180    1.3698   -0.5705 H   0  0  0  0  0
   13.6328    1.8365    1.1212 H   0  0  0  0  0
   17.4487    3.4844    2.2290 H   0  0  0  0  0
   18.4726    2.4898    0.2071 H   0  0  0  0  0
   17.0946    1.1947   -1.3817 H   0  0  0  0  0
    2.7263   -3.2660   -2.8322 H   0  0  0  0  0
    4.0289   -4.2422   -2.1311 H   0  0  0  0  0
    4.3712   -2.6576   -2.8875 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
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 11 12  1  0  0  0
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 23 28  1  0  0  0
 24 25  1  0  0  0
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 25 29  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
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 28 60  1  0  0  0
 29 32  1  0  0  0
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 29 30  1  0  0  0
 33 61  1  0  0  0
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 33 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL269898

>  <PubChem CID>
10115566

>  <Formula>
C25H30F3N3O2

>  <Molecular Weight>
461.529000

>  <IUPAC Name>
N-[2-[[(1S,2S)-2-[(2,4-dimethylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=C(C=C1)CNC2CCCCC2NC(=O)CNC(=O)C3=CC(=CC=C3)C(F)(F)F)C

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)CN[C@H]2CCCC[C@@H]2NC(=O)CNC(=O)C3=CC(=CC=C3)C(F)(F)F)C

>  <InChI Std. ID>
InChI=1S/C25H30F3N3O2/c1-16-10-11-19(17(2)12-16)14-29-21-8-3-4-9-22(21)31-23(32)15-30-24(33)18-6-5-7-20(13-18)25(26,27)28/h5-7,10-13,21-22,29H,3-4,8-9,14-15H2,1-2H3,(H,30,33)(H,31,32)/t21-,22-/m0/s1

>  <InChI Key>
BAOSLOOKYHKWIN-VXKWHMMOSA-N

