
 CHEMBL69036

 67 68  0  0  0  0  0  0  0  0999 V2000
    4.3401   -1.5634   -0.2014 C   0  0  0  0  0
    3.4655   -0.6668   -1.0822 C   0  0  0  0  0
    2.5147   -1.4942   -1.9753 C   0  0  0  0  0
    3.2301   -2.3953   -2.9900 C   0  0  0  0  0
    2.2638   -3.0198   -4.0067 C   0  0  0  0  0
    1.6990   -2.0035   -4.9977 C   0  0  0  0  0
    0.6990   -2.6540   -5.9362 C   0  0  0  0  0
   -0.4483   -2.8732   -5.5615 O   0  0  0  0  0
    1.2335   -2.9413   -7.1788 N   0  0  0  0  0
    0.5408   -3.3960   -8.3208 C   0  0  0  0  0
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    0.6478   -3.8991  -10.6992 C   0  0  0  0  0
    1.2756   -3.5273   -9.5053 C   0  0  0  0  0
   -1.4059   -4.5080  -12.0326 C   0  0  0  0  0
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   -0.9491   -5.6799  -12.5543 F   0  0  0  0  0
   -2.7571   -4.6456  -11.9294 F   0  0  0  0  0
    2.7237    0.2415   -0.1813 N   0  0  0  0  0
    2.0096    1.3020   -0.9203 C   0  0  0  0  0
    1.4284    2.3766    0.0223 C   0  0  0  0  0
    0.5159    3.3370   -0.7535 C   0  0  0  0  0
    1.2941    4.0181   -1.7365 O   0  0  0  0  0
    0.6411    4.8523   -2.5967 C   0  0  0  0  0
   -0.7250    5.1194   -2.6129 C   0  0  0  0  0
   -1.2563    6.0025   -3.5638 C   0  0  0  0  0
   -0.4311    6.6312   -4.5053 C   0  0  0  0  0
    0.9352    6.3592   -4.4826 C   0  0  0  0  0
    1.4638    5.4760   -3.5350 C   0  0  0  0  0
   -1.0437    7.5105   -5.4217 N   0  0  0  0  0
   -0.4314    8.2405   -6.4254 C   0  0  0  0  0
    0.7606    8.2505   -6.7131 O   0  0  0  0  0
   -1.4205    9.0796   -7.1937 C   0  0  0  0  0
    0.6786    1.7528    1.0712 O   0  0  0  0  0
    4.9881   -0.9625    0.4475 H   0  0  0  0  0
    4.9958   -2.1970   -0.8070 H   0  0  0  0  0
    3.7336   -2.2153    0.4374 H   0  0  0  0  0
    4.1356   -0.0713   -1.7152 H   0  0  0  0  0
    1.8703   -0.8090   -2.5298 H   0  0  0  0  0
    1.8535   -2.1084   -1.3505 H   0  0  0  0  0
    3.7359   -3.2088   -2.4575 H   0  0  0  0  0
    4.0031   -1.8273   -3.5209 H   0  0  0  0  0
    1.4463   -3.5248   -3.4773 H   0  0  0  0  0
    2.7966   -3.7998   -4.5649 H   0  0  0  0  0
    1.1664   -1.1908   -4.4930 H   0  0  0  0  0
    2.5104   -1.5351   -5.5667 H   0  0  0  0  0
    2.2183   -2.7476   -7.3085 H   0  0  0  0  0
   -1.4400   -3.6051   -7.4524 H   0  0  0  0  0
   -2.5272   -4.2528   -9.5250 H   0  0  0  0  0
    1.2376   -3.9758  -11.6118 H   0  0  0  0  0
    2.3433   -3.3232   -9.5241 H   0  0  0  0  0
    2.0328   -0.3080    0.3325 H   0  0  0  0  0
    1.1763    0.8522   -1.4703 H   0  0  0  0  0
    2.6820    1.7807   -1.6415 H   0  0  0  0  0
    2.2490    2.9415    0.4813 H   0  0  0  0  0
    0.0685    4.0566   -0.0569 H   0  0  0  0  0
   -0.2941    2.7633   -1.2232 H   0  0  0  0  0
   -1.4061    4.6624   -1.9027 H   0  0  0  0  0
   -2.3270    6.1899   -3.5515 H   0  0  0  0  0
    1.6238    6.8166   -5.1855 H   0  0  0  0  0
    2.5332    5.2780   -3.5321 H   0  0  0  0  0
   -2.0459    7.6203   -5.3288 H   0  0  0  0  0
   -2.1458    8.4328   -7.6948 H   0  0  0  0  0
   -0.8934    9.6692   -7.9494 H   0  0  0  0  0
   -1.9372    9.7639   -6.5150 H   0  0  0  0  0
    1.3417    1.2624    1.5919 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
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
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 13 14  1  0  0  0
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 14 15  2  0  0  0
 14 51  1  0  0  0
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 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 21 22  1  0  0  0
 21 54  1  0  0  0
 21 55  1  0  0  0
 22 35  1  0  0  0
 22 23  1  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 23 58  1  0  0  0
 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>
CHEMBL69036

>  <PubChem CID>
14485418

>  <Formula>
C25H32F3N3O4

>  <Molecular Weight>
495.543000

>  <IUPAC Name>
(6S)-6-[[(2R)-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>
C[C@@H](CCCCC(=O)NC1=CC=C(C=C1)C(F)(F)F)NC[C@H](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)/t17-,22+/m0/s1

>  <InChI Key>
WNEIZOXOSDHMKM-HTAPYJJXSA-N

