
 CHEMBL363439

 61 62  0  0  0  0  0  0  0  0999 V2000
   -1.0487   -1.0449   -0.0130 C   0  0  0  0  0
   -1.4750    0.3323    0.4730 C   0  0  0  0  0
   -0.4224    1.2434   -0.1438 C   0  0  0  0  0
    0.8280    0.3518    0.0002 C   0  0  0  0  0
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    3.5115    0.0248   -2.9107 C   0  0  0  0  0
    4.3201    1.3377   -2.8110 C   0  0  0  0  0
    4.9870    1.6420   -4.0481 O   0  0  0  0  0
    4.2222    2.1622   -5.0563 C   0  0  0  0  0
    4.6198    1.8101   -6.3469 C   0  0  0  0  0
    3.9222    2.2819   -7.4592 C   0  0  0  0  0
    2.8289    3.1283   -7.2871 C   0  0  0  0  0
    2.4344    3.5182   -6.0002 C   0  0  0  0  0
    3.1396    3.0256   -4.8857 C   0  0  0  0  0
    1.2554    4.4339   -5.7944 C   0  0  0  0  0
    0.1927    3.7781   -5.2557 F   0  0  0  0  0
    1.5286    5.4616   -4.9429 F   0  0  0  0  0
    0.7968    5.0090   -6.9399 F   0  0  0  0  0
    4.4009   -1.0910   -2.7841 O   0  0  0  0  0
   -0.7525    1.6297   -1.6022 C   0  0  0  0  0
   -1.9824    2.5401   -1.7168 C   0  0  0  0  0
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   -4.3264    7.1807   -2.4877 C   0  0  0  0  0
   -5.4654    8.1429   -2.6226 C   0  0  0  0  0
   -5.4222    9.2403   -3.1557 O   0  0  0  0  0
   -6.6189    7.6678   -2.1189 O   0  0  0  0  0
   -1.3931    0.4168    1.9001 O   0  0  0  0  0
   -1.3441   -1.8500    0.6656 H   0  0  0  0  0
   -1.4332   -1.2588   -1.0152 H   0  0  0  0  0
   -2.5065    0.5629    0.2021 H   0  0  0  0  0
   -0.2815    2.1619    0.4397 H   0  0  0  0  0
    1.2254    0.4622    1.0179 H   0  0  0  0  0
    2.4376    1.6006   -0.7923 H   0  0  0  0  0
    1.9008   -1.1524   -2.0336 H   0  0  0  0  0
    3.0694   -0.0581   -3.9093 H   0  0  0  0  0
    5.1188    1.2130   -2.0695 H   0  0  0  0  0
    3.7266    2.1906   -2.4762 H   0  0  0  0  0
    5.4730    1.1500   -6.4859 H   0  0  0  0  0
    4.2328    1.9881   -8.4589 H   0  0  0  0  0
    2.2898    3.4893   -8.1619 H   0  0  0  0  0
    2.8314    3.3583   -3.8991 H   0  0  0  0  0
    4.6581   -1.1508   -1.8482 H   0  0  0  0  0
   -0.9004    0.7364   -2.2207 H   0  0  0  0  0
    0.1019    2.1692   -2.0296 H   0  0  0  0  0
   -1.8528    3.4093   -1.0597 H   0  0  0  0  0
   -2.8838    2.0145   -1.3839 H   0  0  0  0  0
   -2.3738    2.1511   -3.8129 H   0  0  0  0  0
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   -2.1520    5.6665   -3.7532 H   0  0  0  0  0
   -5.2413    5.7344   -3.8057 H   0  0  0  0  0
   -4.1489    6.8404   -4.6152 H   0  0  0  0  0
   -3.3996    7.7590   -2.3904 H   0  0  0  0  0
   -4.4420    6.6195   -1.5527 H   0  0  0  0  0
   -7.2672    8.3836   -2.2880 H   0  0  0  0  0
   -0.6902   -0.1861    2.2038 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 22  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 37  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8 21  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
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 11 12  2  0  0  0
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 29 30  2  0  0  0
 31 60  1  0  0  0
 32 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL363439

>  <PubChem CID>
44393457

>  <Formula>
C23H29F3O6

>  <Molecular Weight>
458.474000

>  <IUPAC Name>
(Z)-8-[(2R,3S,4R)-4-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]oxolan-3-yl]oct-4-enoic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1C(C(C(O1)C=CC(COC2=CC=CC(=C2)C(F)(F)F)O)CCCC=CCCC(=O)O)O

>  <Isomeric SMILES>
C1[C@@H]([C@@H]([C@H](O1)/C=C/[C@@H](COC2=CC=CC(=C2)C(F)(F)F)O)CCC/C=C\CCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C23H29F3O6/c24-23(25,26)16-7-6-8-18(13-16)31-14-17(27)11-12-21-19(20(28)15-32-21)9-4-2-1-3-5-10-22(29)30/h1,3,6-8,11-13,17,19-21,27-28H,2,4-5,9-10,14-15H2,(H,29,30)/b3-1-,12-11+/t17-,19-,20-,21+/m0/s1

>  <InChI Key>
YSNMVDVQOSTSDX-ONFDZLJGSA-N

