
 CHEMBL421682

 67 68  0  0  0  0  0  0  0  0999 V2000
    1.0676    0.1447    0.3315 C   0  0  0  0  0
    2.5099   -0.2638    0.0166 C   0  0  0  0  0
    2.5767   -1.2554   -1.1592 C   0  0  0  0  0
    1.9204   -2.6139   -0.9016 C   0  0  0  0  0
    2.0843   -3.5658   -2.0949 C   0  0  0  0  0
    3.5446   -3.8496   -2.4533 C   0  0  0  0  0
    3.6612   -4.8860   -3.5524 C   0  0  0  0  0
    4.0826   -6.0098   -3.3053 O   0  0  0  0  0
    3.2607   -4.3998   -4.7853 N   0  0  0  0  0
    3.1775   -5.1112   -5.9981 C   0  0  0  0  0
    3.4519   -6.4727   -6.1197 C   0  0  0  0  0
    3.3066   -7.1218   -7.3504 C   0  0  0  0  0
    2.8828   -6.4184   -8.4850 C   0  0  0  0  0
    2.6289   -5.0455   -8.3661 C   0  0  0  0  0
    2.7728   -4.3988   -7.1342 C   0  0  0  0  0
    2.6988   -7.1144   -9.8106 C   0  0  0  0  0
    1.4600   -6.9059  -10.3382 F   0  0  0  0  0
    3.5824   -6.6825  -10.7522 F   0  0  0  0  0
    2.8520   -8.4662   -9.7453 F   0  0  0  0  0
    3.2657    0.9615   -0.3002 N   0  0  0  0  0
    4.7104    0.7364   -0.4752 C   0  0  0  0  0
    5.5101    2.0556   -0.5414 C   0  0  0  0  0
    7.0179    1.7879   -0.6644 C   0  0  0  0  0
    7.2955    0.9964   -1.8309 O   0  0  0  0  0
    8.6015    0.6133   -1.9955 C   0  0  0  0  0
    8.8594   -0.2173   -3.0873 C   0  0  0  0  0
   10.1569   -0.6901   -3.3342 C   0  0  0  0  0
   11.2164   -0.3395   -2.4890 C   0  0  0  0  0
   10.9553    0.5062   -1.4129 C   0  0  0  0  0
    9.6613    0.9812   -1.1694 C   0  0  0  0  0
   12.4927   -0.8713   -2.7711 N   0  0  0  0  0
   13.6554   -0.6838   -2.0414 C   0  0  0  0  0
   13.7954   -0.0017   -1.0326 O   0  0  0  0  0
   14.8246   -1.4313   -2.6296 C   0  0  0  0  0
    5.0817    2.8595   -1.6466 O   0  0  0  0  0
    1.0344    0.8695    1.1533 H   0  0  0  0  0
    0.4681   -0.7160    0.6434 H   0  0  0  0  0
    0.5806    0.5998   -0.5385 H   0  0  0  0  0
    2.9328   -0.7283    0.9164 H   0  0  0  0  0
    3.6282   -1.4484   -1.3805 H   0  0  0  0  0
    2.1382   -0.8020   -2.0574 H   0  0  0  0  0
    0.8492   -2.4877   -0.7111 H   0  0  0  0  0
    2.3559   -3.0724   -0.0057 H   0  0  0  0  0
    1.5599   -3.1461   -2.9621 H   0  0  0  0  0
    1.5795   -4.5116   -1.8612 H   0  0  0  0  0
    4.0887   -4.2155   -1.5747 H   0  0  0  0  0
    4.0608   -2.9476   -2.7997 H   0  0  0  0  0
    2.9989   -3.4228   -4.8245 H   0  0  0  0  0
    3.7707   -7.0693   -5.2698 H   0  0  0  0  0
    3.5190   -8.1884   -7.4086 H   0  0  0  0  0
    2.3074   -4.4729   -9.2360 H   0  0  0  0  0
    2.5579   -3.3347   -7.0783 H   0  0  0  0  0
    3.1161    1.6627    0.4259 H   0  0  0  0  0
    4.8698    0.2004   -1.4158 H   0  0  0  0  0
    5.0983    0.1263    0.3490 H   0  0  0  0  0
    5.3331    2.6412    0.3678 H   0  0  0  0  0
    7.3506    1.2562    0.2355 H   0  0  0  0  0
    7.5384    2.7483   -0.7576 H   0  0  0  0  0
    8.0485   -0.5069   -3.7511 H   0  0  0  0  0
   10.3178   -1.3400   -4.1906 H   0  0  0  0  0
   11.7377    0.8228   -0.7308 H   0  0  0  0  0
    9.5295    1.6385   -0.3167 H   0  0  0  0  0
   12.5564   -1.4709   -3.5841 H   0  0  0  0  0
   14.5689   -2.4854   -2.7672 H   0  0  0  0  0
   15.6769   -1.3692   -1.9460 H   0  0  0  0  0
   15.1042   -0.9841   -3.5869 H   0  0  0  0  0
    5.1481    2.2975   -2.4395 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
 12 13  2  0  0  0
 12 50  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 51  1  0  0  0
 15 52  1  0  0  0
 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>
CHEMBL421682

>  <PubChem CID>
14485416

>  <Formula>
C25H32F3N3O4

>  <Molecular Weight>
495.543000

>  <IUPAC Name>
(6R)-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-/m1/s1

>  <InChI Key>
WNEIZOXOSDHMKM-VGOFRKELSA-N

