
 CHEMBL64217

 55 55  0  0  0  0  0  0  0  0999 V2000
    8.1383   -2.9184    5.2052 C   0  0  0  0  0
    8.5809   -1.8847    4.1820 C   0  0  0  0  0
    7.3846   -1.1602    3.5660 C   0  0  0  0  0
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    6.6263    0.5701    1.8927 C   0  0  0  0  0
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    7.1179    0.4626   -1.4583 C   0  0  0  0  0
    7.7926   -0.1540   -2.6672 C   0  0  0  0  0
    9.2599   -0.6069   -2.5298 C   0  0  0  0  0
    9.5308   -1.3558   -3.8302 C   0  0  0  0  0
    8.1973   -2.0246   -4.0636 C   0  0  0  0  0
    8.0434   -2.9282   -4.8783 O   0  0  0  0  0
    7.1054   -1.4446   -3.1757 C   0  0  0  0  0
    5.5774   -1.0908   -4.1088 S   0  0  0  0  0
    4.8820   -2.7750   -4.1762 C   0  0  0  0  0
    3.5602   -2.7665   -4.9434 C   0  0  0  0  0
    2.9621   -4.1721   -4.9808 C   0  0  0  0  0
    1.3956   -4.1646   -5.9059 S   0  0  0  0  0
    0.9835   -5.9276   -5.7499 C   0  0  0  0  0
   -0.3001   -6.2287   -6.4791 C   0  0  0  0  0
   -1.4307   -6.1404   -6.0258 O   0  0  0  0  0
   -0.1070   -6.6156   -7.7569 O   0  0  0  0  0
    9.4382   -1.5405   -1.4630 O   0  0  0  0  0
    5.8313    2.2785    0.3833 O   0  0  0  0  0
    9.0091   -3.4212    5.6375 H   0  0  0  0  0
    7.5018   -3.6799    4.7429 H   0  0  0  0  0
    7.5770   -2.4496    6.0197 H   0  0  0  0  0
    9.1604   -2.3832    3.3963 H   0  0  0  0  0
    9.2459   -1.1599    4.6657 H   0  0  0  0  0
    6.8165   -0.6513    4.3541 H   0  0  0  0  0
    6.7112   -1.8928    3.1041 H   0  0  0  0  0
    8.4045   -0.6613    1.7376 H   0  0  0  0  0
    8.4972    0.5970    2.9724 H   0  0  0  0  0
    6.0543    1.0788    2.6798 H   0  0  0  0  0
    5.9372   -0.1714    1.4662 H   0  0  0  0  0
    7.6594    2.3626    1.2506 H   0  0  0  0  0
    8.7917    1.0043   -0.2900 H   0  0  0  0  0
    6.0310    0.5082   -1.5260 H   0  0  0  0  0
    7.7605    0.6086   -3.4609 H   0  0  0  0  0
    9.9584    0.2240   -2.3914 H   0  0  0  0  0
    9.7279   -0.6713   -4.6600 H   0  0  0  0  0
   10.3188   -2.1064   -3.7323 H   0  0  0  0  0
    6.9061   -2.1357   -2.3489 H   0  0  0  0  0
    4.7190   -3.1261   -3.1519 H   0  0  0  0  0
    5.5878   -3.4498   -4.6670 H   0  0  0  0  0
    3.7308   -2.4086   -5.9673 H   0  0  0  0  0
    2.8546   -2.0767   -4.4617 H   0  0  0  0  0
    2.7689   -4.5264   -3.9629 H   0  0  0  0  0
    3.6564   -4.8658   -5.4659 H   0  0  0  0  0
    0.8508   -6.1970   -4.6974 H   0  0  0  0  0
    1.7863   -6.5497   -6.1585 H   0  0  0  0  0
   -1.0147   -6.7130   -8.1142 H   0  0  0  0  0
    9.2754   -1.0813   -0.6214 H   0  0  0  0  0
    5.1467    1.6130    0.2066 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6 25  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
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 11 12  1  0  0  0
 11 42  1  0  0  0
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 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
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 15 16  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL64217

>  <PubChem CID>
9886718

>  <Formula>
C18H30O5S2

>  <Molecular Weight>
390.553000

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

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCC(C=CC1C(CC(=O)C1SCCCSCC(=O)O)O)O

>  <Isomeric SMILES>
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1SCCCSCC(=O)O)O)O

>  <InChI Std. ID>
InChI=1S/C18H30O5S2/c1-2-3-4-6-13(19)7-8-14-15(20)11-16(21)18(14)25-10-5-9-24-12-17(22)23/h7-8,13-15,18-20H,2-6,9-12H2,1H3,(H,22,23)/b8-7+/t13-,14-,15+,18+/m0/s1

>  <InChI Key>
IWJGMNXHWPYORN-XPLDUGHQSA-N

