
 CHEMBL305126

 57 58  0  0  0  0  0  0  0  0999 V2000
    9.2890   -0.3787    5.1899 C   0  0  0  0  0
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   10.1910    0.2065    4.9838 H   0  0  0  0  0
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    7.7332    3.6398    2.8854 H   0  0  0  0  0
    8.9642    2.0023    4.2103 H   0  0  0  0  0
    5.5794    4.0386    1.5906 H   0  0  0  0  0
    4.8731    2.7656    0.6500 H   0  0  0  0  0
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    7.8392    2.0554   -1.0181 H   0  0  0  0  0
    5.3490    2.8405   -2.6222 H   0  0  0  0  0
    6.9294    1.6270   -4.2526 H   0  0  0  0  0
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  1 31  1  0  0  0
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  3  8  1  0  0  0
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  4 33  1  0  0  0
  5  6  2  0  0  0
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  9 38  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL305126

>  <PubChem CID>
44304051

>  <Formula>
C21H28O6S2

>  <Molecular Weight>
440.569000

>  <IUPAC Name>
2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-(4-methoxyphenyl)but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC=C(C=C1)CC(C=CC2C(CC(=O)C2SCCCSCC(=O)O)O)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C[C@@H](/C=C/[C@H]2[C@@H](CC(=O)[C@@H]2SCCCSCC(=O)O)O)O

>  <InChI Std. ID>
InChI=1S/C21H28O6S2/c1-27-16-6-3-14(4-7-16)11-15(22)5-8-17-18(23)12-19(24)21(17)29-10-2-9-28-13-20(25)26/h3-8,15,17-18,21-23H,2,9-13H2,1H3,(H,25,26)/b8-5+/t15-,17+,18-,21-/m1/s1

>  <InChI Key>
AZYKMZOJGGSIIB-DXWQYRMGSA-N

