
 CHEMBL71432

 67 68  0  0  0  0  0  0  0  0999 V2000
    1.1052    0.3339    0.5018 C   0  0  0  0  0
    2.4720   -0.1513    0.0114 C   0  0  0  0  0
    2.4010   -0.8904   -1.3430 C   0  0  0  0  0
    1.5062   -2.1339   -1.2911 C   0  0  0  0  0
    1.4905   -2.8916   -2.6241 C   0  0  0  0  0
    0.6168   -4.1470   -2.5410 C   0  0  0  0  0
    1.2477   -5.2183   -1.6592 C   0  0  0  0  0
    2.4657   -5.3449   -1.6012 O   0  0  0  0  0
    0.3087   -5.9898   -0.9969 N   0  0  0  0  0
    0.5724   -7.0458   -0.0947 C   0  0  0  0  0
    1.8512   -7.5315    0.1775 C   0  0  0  0  0
    2.0435   -8.5753    1.0917 C   0  0  0  0  0
    0.9550   -9.1534    1.7528 C   0  0  0  0  0
   -0.3307   -8.6689    1.4789 C   0  0  0  0  0
   -0.5206   -7.6266    0.5596 C   0  0  0  0  0
    1.1564  -10.2750    2.7431 C   0  0  0  0  0
    0.7289   -9.9468    3.9942 F   0  0  0  0  0
    0.4729  -11.4017    2.3990 F   0  0  0  0  0
    2.4563  -10.6561    2.8822 F   0  0  0  0  0
    3.4607    0.9391    0.0257 N   0  0  0  0  0
    3.2400    2.0128   -0.9513 C   0  0  0  0  0
    4.3558    3.0796   -0.9149 C   0  0  0  0  0
    5.7431    2.4354   -1.0407 C   0  0  0  0  0
    6.7461    3.4623   -1.0745 O   0  0  0  0  0
    8.0352    3.0006   -1.1529 C   0  0  0  0  0
    8.4624    1.7377   -0.7415 C   0  0  0  0  0
    9.8065    1.3739   -0.8585 C   0  0  0  0  0
   10.7463    2.2616   -1.3888 C   0  0  0  0  0
   10.3220    3.5291   -1.7878 C   0  0  0  0  0
    8.9747    3.8976   -1.6612 C   0  0  0  0  0
   12.0734    1.7991   -1.4723 N   0  0  0  0  0
   13.1713    2.4634   -1.9846 C   0  0  0  0  0
   13.1926    3.5802   -2.4864 O   0  0  0  0  0
   14.4250    1.6321   -1.8697 C   0  0  0  0  0
    4.1456    4.0047   -1.9900 O   0  0  0  0  0
    1.2049    0.9623    1.3936 H   0  0  0  0  0
    0.4707   -0.5123    0.7847 H   0  0  0  0  0
    0.5807    0.9099   -0.2675 H   0  0  0  0  0
    2.8351   -0.8769    0.7517 H   0  0  0  0  0
    3.4142   -1.1943   -1.6383 H   0  0  0  0  0
    2.0235   -0.2253   -2.1283 H   0  0  0  0  0
    0.4779   -1.8439   -1.0484 H   0  0  0  0  0
    1.8557   -2.7927   -0.4875 H   0  0  0  0  0
    2.5135   -3.1541   -2.9170 H   0  0  0  0  0
    1.0930   -2.2350   -3.4076 H   0  0  0  0  0
    0.5061   -4.5818   -3.5408 H   0  0  0  0  0
   -0.3841   -3.8834   -2.1792 H   0  0  0  0  0
   -0.6650   -5.7522   -1.1307 H   0  0  0  0  0
    2.7348   -7.1282   -0.3069 H   0  0  0  0  0
    3.0566   -8.9278    1.2773 H   0  0  0  0  0
   -1.1950   -9.1000    1.9822 H   0  0  0  0  0
   -1.5325   -7.2757    0.3762 H   0  0  0  0  0
    3.4880    1.3432    0.9627 H   0  0  0  0  0
    2.2800    2.5114   -0.7737 H   0  0  0  0  0
    3.1983    1.6110   -1.9698 H   0  0  0  0  0
    4.3013    3.6573    0.0153 H   0  0  0  0  0
    5.8033    1.8531   -1.9684 H   0  0  0  0  0
    5.8956    1.7931   -0.1685 H   0  0  0  0  0
    7.7857    1.0082   -0.3123 H   0  0  0  0  0
   10.1003    0.3810   -0.5266 H   0  0  0  0  0
   11.0131    4.2583   -2.1996 H   0  0  0  0  0
    8.6625    4.8907   -1.9751 H   0  0  0  0  0
   12.2361    0.8616   -1.1266 H   0  0  0  0  0
   14.5993    1.3651   -0.8237 H   0  0  0  0  0
   15.2826    2.2057   -2.2320 H   0  0  0  0  0
   14.3248    0.7254   -2.4721 H   0  0  0  0  0
    4.9730    4.5185   -2.0634 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>
CHEMBL71432

>  <PubChem CID>
14485414

>  <Formula>
C25H32F3N3O4

>  <Molecular Weight>
495.543000

>  <IUPAC Name>
(6S)-6-[[(2S)-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-JTSKRJEESA-N

