
 CHEMBL428794

 61 62  0  0  0  0  0  0  0  0999 V2000
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    0.9470   -3.7495   -2.2742 H   0  0  0  0  0
    3.0679   -2.6468   -3.9789 H   0  0  0  0  0
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    3.9881   -4.8925   -2.0896 H   0  0  0  0  0
    4.6368   -3.2587   -2.0999 H   0  0  0  0  0
    5.3654   -3.5815   -4.5119 H   0  0  0  0  0
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    0.7351   -1.0840    3.6177 H   0  0  0  0  0
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  1  6  1  0  0  0
  1  2  1  0  0  0
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  1 32  1  0  0  0
  2  3  1  0  0  0
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  2 34  1  0  0  0
  3  4  1  0  0  0
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  3 35  1  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
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  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL428794

>  <PubChem CID>
10717894

>  <Formula>
C23H31ClO6

>  <Molecular Weight>
438.945000

>  <IUPAC Name>
(Z)-7-[(1R,2R,3R,6S)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,6-dihydroxycyclohexyl]hept-5-enoic acid

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC(C(C(C1O)CC=CCCCC(=O)O)C=CC(COC2=CC(=CC=C2)Cl)O)O

>  <Isomeric SMILES>
C1C[C@H]([C@@H]([C@H]([C@H]1O)C/C=C\CCCC(=O)O)/C=C/[C@@H](COC2=CC(=CC=C2)Cl)O)O

>  <InChI Std. ID>
InChI=1S/C23H31ClO6/c24-16-6-5-7-18(14-16)30-15-17(25)10-11-20-19(21(26)12-13-22(20)27)8-3-1-2-4-9-23(28)29/h1,3,5-7,10-11,14,17,19-22,25-27H,2,4,8-9,12-13,15H2,(H,28,29)/b3-1-,11-10+/t17-,19+,20+,21-,22+/m0/s1

>  <InChI Key>
ARRQNTXIXMFWIK-PBTSFOCYSA-N

