
 CHEMBL380839

 61 63  0  0  0  0  0  0  0  0999 V2000
   -2.6428   -0.6380   -0.4122 C   0  0  0  0  0
   -3.5691    0.1876    0.4752 C   0  0  0  0  0
   -2.8203    0.2668    1.7783 C   0  0  0  0  0
   -3.3073    0.5674    2.8553 O   0  0  0  0  0
   -1.4914   -0.0487    1.5296 N   0  0  0  0  0
   -1.2411   -0.4158    0.1510 C   0  0  0  0  0
   -0.4047    0.6234   -0.6191 C   0  0  0  0  0
   -0.9973    2.0410   -0.6755 C   0  0  0  0  0
   -0.1379    3.0628   -1.4407 C   0  0  0  0  0
    1.2727    3.3065   -0.8793 C   0  0  0  0  0
    1.2961    3.9178    0.5006 C   0  0  0  0  0
    1.2479    5.3094    0.6690 C   0  0  0  0  0
    1.2642    5.8818    1.9528 C   0  0  0  0  0
    1.3050    5.0383    3.0735 C   0  0  0  0  0
    1.3503    3.6553    2.9154 C   0  0  0  0  0
    1.3579    3.1017    1.6366 C   0  0  0  0  0
    1.2456    7.3779    2.1452 C   0  0  0  0  0
    0.1599    7.8012    2.8503 F   0  0  0  0  0
    2.3339    7.8280    2.8303 F   0  0  0  0  0
    1.2266    8.0794    0.9771 F   0  0  0  0  0
   -0.0034    2.6251   -2.7973 O   0  0  0  0  0
   -0.5162   -0.2247    2.5940 C   0  0  0  0  0
   -0.7156   -1.5575    3.3197 C   0  0  0  0  0
    0.2498   -1.7576    4.4930 C   0  0  0  0  0
    0.1623   -0.7719    5.6381 C   0  0  0  0  0
    1.3153   -0.5110    6.3954 C   0  0  0  0  0
    1.2779    0.3725    7.4780 C   0  0  0  0  0
    0.0814    1.0049    7.8286 C   0  0  0  0  0
   -1.0778    0.7358    7.0951 C   0  0  0  0  0
   -1.0383   -0.1539    6.0158 C   0  0  0  0  0
    0.0916    1.9420    8.9787 C   0  0  0  0  0
    1.0561    2.2144    9.6673 O   0  0  0  0  0
   -1.1100    2.5015    9.2070 O   0  0  0  0  0
   -2.9075   -1.6982   -0.3029 H   0  0  0  0  0
   -2.7389   -0.3910   -1.4736 H   0  0  0  0  0
   -4.5328   -0.3095    0.6129 H   0  0  0  0  0
   -3.7249    1.1975    0.0880 H   0  0  0  0  0
   -0.6981   -1.3691    0.1424 H   0  0  0  0  0
   -0.2566    0.2551   -1.6417 H   0  0  0  0  0
    0.5885    0.6615   -0.1609 H   0  0  0  0  0
   -1.1923    2.4126    0.3357 H   0  0  0  0  0
   -1.9647    1.9849   -1.1881 H   0  0  0  0  0
   -0.6775    4.0181   -1.4674 H   0  0  0  0  0
    1.8138    3.9720   -1.5670 H   0  0  0  0  0
    1.8641    2.3828   -0.8957 H   0  0  0  0  0
    1.2111    5.9564   -0.2075 H   0  0  0  0  0
    1.3078    5.4605    4.0774 H   0  0  0  0  0
    1.3830    3.0075    3.7886 H   0  0  0  0  0
    1.4104    2.0218    1.5345 H   0  0  0  0  0
   -0.8895    2.6457   -3.1990 H   0  0  0  0  0
   -0.6442    0.6125    3.2876 H   0  0  0  0  0
    0.4902   -0.1590    2.1691 H   0  0  0  0  0
   -0.5634   -2.3752    2.6032 H   0  0  0  0  0
   -1.7524   -1.6570    3.6616 H   0  0  0  0  0
    1.2718   -1.7496    4.0923 H   0  0  0  0  0
    0.0840   -2.7589    4.9108 H   0  0  0  0  0
    2.2569   -0.9982    6.1490 H   0  0  0  0  0
    2.1855    0.5622    8.0478 H   0  0  0  0  0
   -2.0225    1.2101    7.3527 H   0  0  0  0  0
   -1.9641   -0.3419    5.4744 H   0  0  0  0  0
   -0.9550    3.0897    9.9753 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 21  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 16  2  0  0  0
 15 48  1  0  0  0
 16 49  1  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 24 56  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 59  1  0  0  0
 30 60  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL380839

>  <PubChem CID>
44409920

>  <Formula>
C25H28F3NO4

>  <Molecular Weight>
463.497000

>  <IUPAC Name>
4-[3-[(2S)-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC(=O)N(C1CCC(CC2=CC(=CC=C2)C(F)(F)F)O)CCCC3=CC=C(C=C3)C(=O)O

>  <Isomeric SMILES>
C1CC(=O)N([C@H]1CC[C@H](CC2=CC(=CC=C2)C(F)(F)F)O)CCCC3=CC=C(C=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H28F3NO4/c26-25(27,28)20-5-1-3-18(15-20)16-22(30)12-10-21-11-13-23(31)29(21)14-2-4-17-6-8-19(9-7-17)24(32)33/h1,3,5-9,15,21-22,30H,2,4,10-14,16H2,(H,32,33)/t21-,22+/m0/s1

>  <InChI Key>
SRSAPNTYWCSITR-FCHUYYIVSA-N

