
 CHEMBL246416

 70 71  0  0  0  0  0  0  0  0999 V2000
    0.4768   -1.6130   -2.5008 C   0  0  0  0  0
    1.8837   -1.6868   -1.9860 C   0  0  0  0  0
    2.3111   -0.8437   -0.9525 C   0  0  0  0  0
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    4.1199   -2.6035   -2.1121 C   0  0  0  0  0
    2.8051   -2.5528   -2.5763 C   0  0  0  0  0
    5.9911   -1.8991   -0.5956 C   0  0  0  0  0
    6.8584   -1.1024   -1.4598 N   0  0  0  0  0
    8.2728   -1.1401   -1.0593 C   0  0  0  0  0
    8.9957   -2.4812   -1.3084 C   0  0  0  0  0
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    9.2521   -1.9471   -3.6725 O   0  0  0  0  0
    9.2707   -4.1650   -3.0504 N   0  0  0  0  0
    9.5265   -4.7565   -4.3711 C   0  0  0  0  0
   10.8728   -4.2777   -4.9356 C   0  0  0  0  0
    9.5844   -6.2857   -4.2032 C   0  0  0  0  0
    8.3901   -4.4227   -5.3511 C   0  0  0  0  0
   10.3768   -2.4647   -0.8126 N   0  0  0  0  0
   10.6738   -2.5959    0.5227 C   0  0  0  0  0
    9.8080   -2.7016    1.3864 O   0  0  0  0  0
   12.1550   -2.4625    0.8601 C   0  0  0  0  0
   12.4099   -1.0969    1.2839 N   0  0  0  0  0
   13.5980   -0.4608    1.0020 C   0  0  0  0  0
   14.5006   -0.9929    0.3682 O   0  0  0  0  0
   13.7277    0.9485    1.4572 C   0  0  0  0  0
   14.5687    1.8076    0.7276 C   0  0  0  0  0
   14.6477    3.1589    1.0604 C   0  0  0  0  0
   13.9466    3.6300    2.1751 C   0  0  0  0  0
   13.1421    2.7748    2.9280 C   0  0  0  0  0
   13.0258    1.4356    2.5676 C   0  0  0  0  0
   15.3553    4.1225    0.4051 O   0  0  0  0  0
   15.7505    3.8942   -0.9401 C   0  0  0  0  0
   15.8197    5.0868   -1.5666 F   0  0  0  0  0
   16.9713    3.3301   -0.9730 F   0  0  0  0  0
   14.8775    3.1257   -1.6204 F   0  0  0  0  0
    4.0342    0.0570    0.6298 C   0  0  0  0  0
   -0.2079   -1.2558   -1.7245 H   0  0  0  0  0
    0.1257   -2.6027   -2.8117 H   0  0  0  0  0
    0.4252   -0.9324   -3.3563 H   0  0  0  0  0
    1.6013   -0.1448   -0.5131 H   0  0  0  0  0
    4.8243   -3.2787   -2.5944 H   0  0  0  0  0
    2.5086   -3.1921   -3.4043 H   0  0  0  0  0
    6.2735   -2.9581   -0.6318 H   0  0  0  0  0
    6.0902   -1.5938    0.4512 H   0  0  0  0  0
    6.5288   -0.1366   -1.4459 H   0  0  0  0  0
    8.3576   -0.8509   -0.0037 H   0  0  0  0  0
    8.7927   -0.3500   -1.6185 H   0  0  0  0  0
    8.4708   -3.2937   -0.7941 H   0  0  0  0  0
    9.3994   -4.7585   -2.2405 H   0  0  0  0  0
   10.8829   -3.1984   -5.1159 H   0  0  0  0  0
   11.0988   -4.7685   -5.8895 H   0  0  0  0  0
   11.6911   -4.4988   -4.2404 H   0  0  0  0  0
    8.6428   -6.6744   -3.7974 H   0  0  0  0  0
   10.3816   -6.5767   -3.5086 H   0  0  0  0  0
    9.7728   -6.7876   -5.1587 H   0  0  0  0  0
    7.4161   -4.7039   -4.9333 H   0  0  0  0  0
    8.5162   -4.9564   -6.2996 H   0  0  0  0  0
    8.3487   -3.3535   -5.5834 H   0  0  0  0  0
   11.0953   -2.1194   -1.4438 H   0  0  0  0  0
   12.7770   -2.7318    0.0005 H   0  0  0  0  0
   12.3957   -3.1335    1.6891 H   0  0  0  0  0
   11.6658   -0.6253    1.7805 H   0  0  0  0  0
   15.1339    1.3933   -0.1063 H   0  0  0  0  0
   14.0187    4.6782    2.4560 H   0  0  0  0  0
   12.6018    3.1578    3.7929 H   0  0  0  0  0
   12.4054    0.7851    3.1772 H   0  0  0  0  0
    3.2131    0.7265    0.9071 H   0  0  0  0  0
    4.8732    0.6853    0.3128 H   0  0  0  0  0
    4.3146   -0.5078    1.5246 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
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  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
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 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
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 27 28  1  0  0  0
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 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 29 65  1  0  0  0
 30 31  2  0  0  0
 30 66  1  0  0  0
 31 67  1  0  0  0
 32 33  1  0  0  0
 33 36  1  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
 37 68  1  0  0  0
 37 69  1  0  0  0
 37 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL246416

>  <PubChem CID>
10165042

>  <Formula>
C26H33F3N4O4

>  <Molecular Weight>
522.569000

>  <IUPAC Name>
N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethoxy)benzamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC(=C(C=C1)CNCC(C(=O)NC(C)(C)C)NC(=O)CNC(=O)C2=CC(=CC=C2)OC(F)(F)F)C

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)CNC[C@@H](C(=O)NC(C)(C)C)NC(=O)CNC(=O)C2=CC(=CC=C2)OC(F)(F)F)C

>  <InChI Std. ID>
InChI=1S/C26H33F3N4O4/c1-16-9-10-19(17(2)11-16)13-30-14-21(24(36)33-25(3,4)5)32-22(34)15-31-23(35)18-7-6-8-20(12-18)37-26(27,28)29/h6-12,21,30H,13-15H2,1-5H3,(H,31,35)(H,32,34)(H,33,36)/t21-/m0/s1

>  <InChI Key>
CIRPPSNKYVUJNF-NRFANRHFSA-N

