
 CHEMBL293856

 60 61  0  0  0  0  0  0  0  0999 V2000
    3.7033   -2.0209    6.6889 C   0  0  0  0  0
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    0.5309    1.0821   -3.7901 O   0  0  0  0  0
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    3.7195    1.1139   -4.0958 S   0  0  0  0  0
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    4.2188    9.0454   -5.8778 C   0  0  0  0  0
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    6.6390   -2.3671   -0.7850 O   0  0  0  0  0
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    3.3815   -1.2872    7.4344 H   0  0  0  0  0
    4.6551   -2.4696    6.9885 H   0  0  0  0  0
    5.7816   -0.7887    5.6628 H   0  0  0  0  0
    4.5451    0.3777    6.1684 H   0  0  0  0  0
    3.4842    1.8645    4.5453 H   0  0  0  0  0
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    6.6653    0.3089   -0.1504 H   0  0  0  0  0
    5.3571   -2.3158    0.7961 H   0  0  0  0  0
    3.8071   -0.5775   -0.3498 H   0  0  0  0  0
    4.8838   -2.4211   -2.5465 H   0  0  0  0  0
    3.2552   -1.6101   -3.9472 H   0  0  0  0  0
    1.7236   -3.0721   -2.7537 H   0  0  0  0  0
    0.6084   -1.6630   -4.3849 H   0  0  0  0  0
   -0.3325   -1.2853   -2.8895 H   0  0  0  0  0
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    2.0086   -2.3762   -0.6438 H   0  0  0  0  0
    6.9420   -1.7664   -1.4878 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
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  3 34  1  0  0  0
  3 35  1  0  0  0
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  4  9  1  0  0  0
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  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL293856

>  <PubChem CID>
9846782

>  <Formula>
C22H30O6S2

>  <Molecular Weight>
454.596000

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

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COCC1=CC=CC(=C1)CC(C=CC2C(CC(=O)C2SCCCSCC(=O)O)O)O

>  <Isomeric SMILES>
COCC1=CC=CC(=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/C22H30O6S2/c1-28-13-16-5-2-4-15(10-16)11-17(23)6-7-18-19(24)12-20(25)22(18)30-9-3-8-29-14-21(26)27/h2,4-7,10,17-19,22-24H,3,8-9,11-14H2,1H3,(H,26,27)/b7-6+/t17-,18+,19-,22-/m1/s1

>  <InChI Key>
HPGFXJSSALETIS-UCWXVSLCSA-N

