
 CHEMBL70217

 67 68  0  0  0  0  0  0  0  0999 V2000
    1.9691    0.2042    0.6844 C   0  0  0  0  0
    3.2053   -0.3931    0.0065 C   0  0  0  0  0
    2.9028   -0.8046   -1.4583 C   0  0  0  0  0
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    4.9787    0.5688    1.3995 C   0  0  0  0  0
    6.1849    1.5378    1.4359 C   0  0  0  0  0
    7.3875    1.0521    0.6154 C   0  0  0  0  0
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    9.5780   -1.7107    1.3492 C   0  0  0  0  0
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   13.1593   -3.6884   -0.3384 C   0  0  0  0  0
   12.9849   -4.2232    0.7503 O   0  0  0  0  0
   14.3232   -4.0838   -1.2125 C   0  0  0  0  0
    5.7691    2.8249    0.9605 O   0  0  0  0  0
    2.1432    0.3984    1.7473 H   0  0  0  0  0
    1.1260   -0.4926    0.6216 H   0  0  0  0  0
    1.6632    1.1486    0.2232 H   0  0  0  0  0
    3.4710   -1.3200    0.5321 H   0  0  0  0  0
    2.1006   -1.5524   -1.4415 H   0  0  0  0  0
    3.7851   -1.3088   -1.8741 H   0  0  0  0  0
    3.2652    1.1322   -2.3474 H   0  0  0  0  0
    1.5762    0.8068   -2.0309 H   0  0  0  0  0
    3.3223   -0.3780   -4.2392 H   0  0  0  0  0
    2.0717    0.8398   -4.4330 H   0  0  0  0  0
    1.5802   -2.0831   -3.6351 H   0  0  0  0  0
    1.3983   -1.3895   -5.2488 H   0  0  0  0  0
   -0.6345   -2.4515   -4.9874 H   0  0  0  0  0
   -2.4874   -0.3369   -2.5112 H   0  0  0  0  0
   -4.8740   -0.5629   -2.1298 H   0  0  0  0  0
   -5.1019   -3.5699   -5.2137 H   0  0  0  0  0
   -2.6890   -3.3498   -5.6028 H   0  0  0  0  0
    5.0552    0.1897   -0.6047 H   0  0  0  0  0
    5.2865   -0.4336    1.7164 H   0  0  0  0  0
    4.2437    0.9436    2.1198 H   0  0  0  0  0
    6.4949    1.6534    2.4814 H   0  0  0  0  0
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    7.1056    0.9806   -0.4410 H   0  0  0  0  0
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   11.1938   -3.0874    1.5487 H   0  0  0  0  0
    9.2023   -1.9350    2.3448 H   0  0  0  0  0
   12.6297   -2.4265   -1.8627 H   0  0  0  0  0
   13.9806   -4.7793   -1.9831 H   0  0  0  0  0
   15.0883   -4.5705   -0.6003 H   0  0  0  0  0
   14.7723   -3.2033   -1.6806 H   0  0  0  0  0
    4.9906    2.6500    0.3916 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2 20  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
 10 11  2  0  0  0
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 20 21  1  0  0  0
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 21 22  1  0  0  0
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 22 23  1  0  0  0
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 23 24  1  0  0  0
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 24 25  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 59  1  0  0  0
 27 28  2  0  0  0
 27 60  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 61  1  0  0  0
 30 62  1  0  0  0
 31 32  1  0  0  0
 31 63  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 64  1  0  0  0
 34 65  1  0  0  0
 34 66  1  0  0  0
 35 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL70217

>  <PubChem CID>
14485410

>  <Formula>
C25H32F3N3O4

>  <Molecular Weight>
495.543000

>  <IUPAC Name>
6-[[3-(4-acetamidophenoxy)-2-hydroxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide

>  <XlogP>
3.200

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(CCCCC(=O)NC1=CC=C(C=C1)C(F)(F)F)NCC(COC2=CC=C(C=C2)NC(=O)C)O

>  <Isomeric SMILES>
CC(CCCCC(=O)NC1=CC=C(C=C1)C(F)(F)F)NCC(COC2=CC=C(C=C2)NC(=O)C)O

>  <InChI Std. ID>
InChI=1S/C25H32F3N3O4/c1-17(29-15-22(33)16-35-23-13-11-20(12-14-23)30-18(2)32)5-3-4-6-24(34)31-21-9-7-19(8-10-21)25(26,27)28/h7-14,17,22,29,33H,3-6,15-16H2,1-2H3,(H,30,32)(H,31,34)

>  <InChI Key>
WNEIZOXOSDHMKM-UHFFFAOYSA-N

