
 CHEMBL491667

 63 64  0  0  0  0  0  0  0  0999 V2000
   -0.9439   -1.4611   -0.2710 C   0  0  0  0  0
   -1.1348   -0.0613    0.3135 C   0  0  0  0  0
   -0.1260    0.8332   -0.4185 C   0  0  0  0  0
    1.0931   -0.1040   -0.4938 C   0  0  0  0  0
    0.4868   -1.4839   -0.8153 C   0  0  0  0  0
    0.4496   -1.7062   -2.2267 O   0  0  0  0  0
    2.0645    0.2361   -1.4838 O   0  0  0  0  0
    2.8741    1.3487   -1.1040 C   0  0  0  0  0
    3.9187    1.6330   -2.1937 C   0  0  0  0  0
    3.2718    1.9493   -3.5483 C   0  0  0  0  0
    4.3218    2.1377   -4.6484 C   0  0  0  0  0
    3.6748    2.3795   -5.9909 C   0  0  0  0  0
    3.3803    3.6833   -6.4146 C   0  0  0  0  0
    2.7580    3.9161   -7.6519 C   0  0  0  0  0
    2.4292    2.8199   -8.4637 C   0  0  0  0  0
    2.7139    1.5202   -8.0466 C   0  0  0  0  0
    3.3311    1.3011   -6.8156 C   0  0  0  0  0
    2.4391    5.3158   -8.1143 C   0  0  0  0  0
    3.0585    5.6337   -9.2851 F   0  0  0  0  0
    1.1075    5.5015   -8.3350 F   0  0  0  0  0
    2.8052    6.2825   -7.2258 F   0  0  0  0  0
    4.7537    2.7182   -1.7876 O   0  0  0  0  0
   -0.6140    1.3332   -1.7908 C   0  0  0  0  0
   -1.8411    2.1973   -1.6819 C   0  0  0  0  0
   -1.8113    3.5288   -1.5168 C   0  0  0  0  0
   -3.0456    4.3739   -1.3809 C   0  0  0  0  0
   -3.2121    4.8655    0.0566 C   0  0  0  0  0
   -4.4849    5.6858    0.2190 C   0  0  0  0  0
   -4.6577    6.1012    1.6506 C   0  0  0  0  0
   -5.2176    5.4621    2.5244 O   0  0  0  0  0
   -4.0751    7.2832    1.9243 O   0  0  0  0  0
   -0.7896   -0.0908    1.7006 O   0  0  0  0  0
   -1.0778   -2.2338    0.4935 H   0  0  0  0  0
   -1.6676   -1.6413   -1.0740 H   0  0  0  0  0
   -2.1694    0.2843    0.2388 H   0  0  0  0  0
    0.1358    1.7039    0.1971 H   0  0  0  0  0
    1.5753   -0.1645    0.4919 H   0  0  0  0  0
    1.0826   -2.2897   -0.3752 H   0  0  0  0  0
    1.2509   -1.2619   -2.5721 H   0  0  0  0  0
    3.3872    1.1313   -0.1592 H   0  0  0  0  0
    2.2531    2.2374   -0.9422 H   0  0  0  0  0
    4.5564    0.7483   -2.3061 H   0  0  0  0  0
    2.6733    2.8658   -3.4645 H   0  0  0  0  0
    2.5854    1.1424   -3.8326 H   0  0  0  0  0
    4.9664    1.2519   -4.7125 H   0  0  0  0  0
    4.9853    2.9780   -4.4096 H   0  0  0  0  0
    3.6387    4.5264   -5.7744 H   0  0  0  0  0
    1.9461    2.9779   -9.4268 H   0  0  0  0  0
    2.4530    0.6756   -8.6800 H   0  0  0  0  0
    3.5422    0.2808   -6.5016 H   0  0  0  0  0
    4.2031    3.5184   -1.7315 H   0  0  0  0  0
   -0.8474    0.5020   -2.4647 H   0  0  0  0  0
    0.1832    1.9036   -2.2825 H   0  0  0  0  0
   -2.7995    1.6839   -1.7359 H   0  0  0  0  0
   -0.8559    4.0461   -1.4579 H   0  0  0  0  0
   -3.9349    3.8079   -1.6843 H   0  0  0  0  0
   -2.9658    5.2267   -2.0654 H   0  0  0  0  0
   -2.3434    5.4690    0.3507 H   0  0  0  0  0
   -3.2390    4.0090    0.7434 H   0  0  0  0  0
   -5.3694    5.1075   -0.0717 H   0  0  0  0  0
   -4.4699    6.5776   -0.4179 H   0  0  0  0  0
   -4.2424    7.4149    2.8812 H   0  0  0  0  0
   -1.5088   -0.5535    2.1672 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 22  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 17  2  0  0  0
 16 49  1  0  0  0
 17 50  1  0  0  0
 18 21  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 62  1  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL491667

>  <PubChem CID>
9868867

>  <Formula>
C23H31F3O6

>  <Molecular Weight>
460.490000

>  <IUPAC Name>
(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2S)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid

>  <XlogP>
3.000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1C(C(C(C1O)OCC(CCC2=CC(=CC=C2)C(F)(F)F)O)CC=CCCCC(=O)O)O

>  <Isomeric SMILES>
C1[C@@H]([C@@H]([C@H]([C@@H]1O)OC[C@H](CCC2=CC(=CC=C2)C(F)(F)F)O)C/C=C\CCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C23H31F3O6/c24-23(25,26)16-7-5-6-15(12-16)10-11-17(27)14-32-22-18(19(28)13-20(22)29)8-3-1-2-4-9-21(30)31/h1,3,5-7,12,17-20,22,27-29H,2,4,8-11,13-14H2,(H,30,31)/b3-1-/t17-,18-,19-,20+,22+/m0/s1

>  <InChI Key>
XLSNJVCYRKKOFS-YWZJRVKWSA-N

