
 CHEMBL439934

 63 64  0  0  0  0  0  0  0  0999 V2000
    2.5385   -2.5625    6.5097 C   0  0  0  0  0
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    3.5443   -2.8143    6.8594 H   0  0  0  0  0
    4.3202   -0.7495    5.8643 H   0  0  0  0  0
    2.7927    0.0206    6.3336 H   0  0  0  0  0
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    3.2601    2.2047    0.9009 H   0  0  0  0  0
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    6.2692    0.2906    1.4602 H   0  0  0  0  0
    5.3537    1.1594    0.2648 H   0  0  0  0  0
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    2.9781   -0.3302   -0.3529 H   0  0  0  0  0
    4.5814   -2.1251   -2.2445 H   0  0  0  0  0
    3.0173   -1.6196   -3.8770 H   0  0  0  0  0
    1.6925   -3.4064   -2.9103 H   0  0  0  0  0
    0.0819   -2.4551   -4.3224 H   0  0  0  0  0
   -0.6529   -1.7990   -2.8414 H   0  0  0  0  0
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    1.4846    0.2629   -2.0039 H   0  0  0  0  0
    3.1456    0.7741   -4.5434 H   0  0  0  0  0
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    1.7919   -2.7069   -0.7324 H   0  0  0  0  0
    6.3109   -0.7329   -1.1504 H   0  0  0  0  0
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  1 31  1  0  0  0
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  3 35  1  0  0  0
  4  5  2  0  0  0
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  6  7  2  0  0  0
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  7  8  1  0  0  0
  7 38  1  0  0  0
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  9 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL439934

>  <PubChem CID>
44304403

>  <Formula>
C24H33FO5

>  <Molecular Weight>
420.521000

>  <IUPAC Name>
(E)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]cyclopentyl]hept-5-enoic acid

>  <XlogP>
3.000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COCC1=CC=CC(=C1)CC(C=CC2C(CC(C2CC=CCCCC(=O)O)F)O)O

>  <Isomeric SMILES>
COCC1=CC=CC(=C1)C[C@@H](/C=C/[C@H]2[C@@H](C[C@H]([C@@H]2C/C=C/CCCC(=O)O)F)O)O

>  <InChI Std. ID>
InChI=1S/C24H33FO5/c1-30-16-18-8-6-7-17(13-18)14-19(26)11-12-21-20(22(25)15-23(21)27)9-4-2-3-5-10-24(28)29/h2,4,6-8,11-13,19-23,26-27H,3,5,9-10,14-16H2,1H3,(H,28,29)/b4-2+,12-11+/t19-,20-,21-,22-,23-/m1/s1

>  <InChI Key>
IGRHMJRVBYYCFZ-NGTZFMKBSA-N

