
 CHEMBL406925

 63 65  0  0  0  0  0  0  0  0999 V2000
    0.0689    0.3425   -3.8742 C   0  0  0  0  0
    1.4812   -0.0321   -3.5370 C   0  0  0  0  0
    2.5252    0.2478   -4.4257 C   0  0  0  0  0
    3.8451   -0.1872   -4.1826 C   0  0  0  0  0
    4.1281   -0.9127   -3.0052 C   0  0  0  0  0
    3.0664   -1.1732   -2.1125 C   0  0  0  0  0
    1.7637   -0.7452   -2.3744 C   0  0  0  0  0
    5.4477   -1.6082   -2.7054 C   0  0  0  0  0
    6.6593   -0.8660   -3.0598 N   0  0  0  0  0
    7.9067   -1.5684   -2.6770 C   0  0  0  0  0
    8.0372   -2.9682   -3.3212 C   0  0  0  0  0
    8.1583   -2.8983   -4.8423 C   0  0  0  0  0
    9.3532   -2.0502   -5.2623 C   0  0  0  0  0
    9.3401   -0.6666   -4.6116 C   0  0  0  0  0
    9.1505   -0.7111   -3.0848 C   0  0  0  0  0
   10.3729   -1.1962   -2.4328 N   0  0  0  0  0
   10.7798   -0.7435   -1.1936 C   0  0  0  0  0
   10.2164    0.1580   -0.5768 O   0  0  0  0  0
   12.0066   -1.4758   -0.6438 C   0  0  0  0  0
   12.4972   -0.8486    0.5692 N   0  0  0  0  0
   13.5031   -1.4407    1.2984 C   0  0  0  0  0
   13.9874   -2.5194    0.9655 O   0  0  0  0  0
   14.0201   -0.7326    2.5118 C   0  0  0  0  0
   13.4560    0.4415    3.0315 C   0  0  0  0  0
   14.0063    1.0598    4.1730 C   0  0  0  0  0
   15.1265    0.4840    4.7917 C   0  0  0  0  0
   15.6870   -0.6862    4.2871 C   0  0  0  0  0
   15.1367   -1.2889    3.1555 C   0  0  0  0  0
   13.4171    2.3299    4.7385 C   0  0  0  0  0
   13.0371    2.1946    6.0387 F   0  0  0  0  0
   14.2995    3.3670    4.7115 F   0  0  0  0  0
   12.3132    2.7614    4.0686 F   0  0  0  0  0
    4.8921    0.1345   -5.2144 C   0  0  0  0  0
    0.0372    1.2378   -4.5032 H   0  0  0  0  0
   -0.5063    0.5583   -2.9679 H   0  0  0  0  0
   -0.4143   -0.4811   -4.4105 H   0  0  0  0  0
    2.3029    0.7924   -5.3428 H   0  0  0  0  0
    3.2427   -1.7567   -1.2103 H   0  0  0  0  0
    0.9697   -0.9966   -1.6753 H   0  0  0  0  0
    5.4002   -2.5556   -3.2515 H   0  0  0  0  0
    5.4903   -1.8389   -1.6334 H   0  0  0  0  0
    6.6260    0.0348   -2.5786 H   0  0  0  0  0
    7.9097   -1.6888   -1.5859 H   0  0  0  0  0
    7.2009   -3.6182   -3.0451 H   0  0  0  0  0
    8.9268   -3.4692   -2.9180 H   0  0  0  0  0
    8.2675   -3.9103   -5.2490 H   0  0  0  0  0
    7.2409   -2.4846   -5.2762 H   0  0  0  0  0
   10.2792   -2.5740   -4.9948 H   0  0  0  0  0
    9.3614   -1.9420   -6.3531 H   0  0  0  0  0
   10.2740   -0.1464   -4.8589 H   0  0  0  0  0
    8.5283   -0.0787   -5.0573 H   0  0  0  0  0
    8.9961    0.3180   -2.7355 H   0  0  0  0  0
   10.8244   -2.0167   -2.8185 H   0  0  0  0  0
   12.8107   -1.4584   -1.3866 H   0  0  0  0  0
   11.7358   -2.5140   -0.4245 H   0  0  0  0  0
   12.0971    0.0514    0.8006 H   0  0  0  0  0
   12.5818    0.8936    2.5724 H   0  0  0  0  0
   15.5646    0.9484    5.6748 H   0  0  0  0  0
   16.5533   -1.1314    4.7708 H   0  0  0  0  0
   15.5892   -2.2032    2.7728 H   0  0  0  0  0
    4.4482    0.5909   -6.1065 H   0  0  0  0  0
    5.4042   -0.7730   -5.5458 H   0  0  0  0  0
    5.6128    0.8549   -4.8146 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
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
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 14 50  1  0  0  0
 14 51  1  0  0  0
 15 16  1  0  0  0
 15 52  1  0  0  0
 16 17  1  0  0  0
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 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
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 19 55  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
 27 59  1  0  0  0
 28 60  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 33 61  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL406925

>  <PubChem CID>
24801179

>  <Formula>
C25H30F3N3O2

>  <Molecular Weight>
461.529000

>  <IUPAC Name>
N-[2-[[(1S,2R)-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+/m1/s1

>  <InChI Key>
BAOSLOOKYHKWIN-YADHBBJMSA-N

