
 CHEMBL62868

 57 57  0  0  0  0  0  0  0  0999 V2000
    2.0241    2.3348    4.5959 C   0  0  0  0  0
    3.4393    2.6454    4.1353 C   0  0  0  0  0
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    8.5244   -2.0839   -3.9024 C   0  0  0  0  0
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    5.3777   -2.6916   -3.7578 C   0  0  0  0  0
    3.9164   -2.4795   -4.1701 C   0  0  0  0  0
    3.7581   -1.4238   -5.6516 S   0  0  0  0  0
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    1.1465   -0.9058   -4.8448 C   0  0  0  0  0
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   -0.7296    0.1991   -5.7851 O   0  0  0  0  0
   10.1609   -1.4023   -1.4856 O   0  0  0  0  0
    7.2002    3.3679    0.4557 O   0  0  0  0  0
    1.8395    2.7778    5.5796 H   0  0  0  0  0
    1.8655    1.2546    4.6746 H   0  0  0  0  0
    1.2861    2.7408    3.8965 H   0  0  0  0  0
    4.1508    2.2572    4.8731 H   0  0  0  0  0
    3.5737    3.7328    4.0961 H   0  0  0  0  0
    3.0133    2.4280    2.0293 H   0  0  0  0  0
    3.5848    0.9499    2.8065 H   0  0  0  0  0
    5.8667    1.9396    3.0359 H   0  0  0  0  0
    5.3005    3.4327    2.2844 H   0  0  0  0  0
    4.7637    2.2195    0.1951 H   0  0  0  0  0
    5.2227    0.6792    0.9303 H   0  0  0  0  0
    7.5679    1.5322    1.2468 H   0  0  0  0  0
    6.9682    2.0537   -1.7082 H   0  0  0  0  0
    7.9997   -0.4212   -0.2179 H   0  0  0  0  0
    7.9451    0.4839   -3.1852 H   0  0  0  0  0
   10.3013    0.3477   -2.5517 H   0  0  0  0  0
    9.8620   -0.6486   -4.7107 H   0  0  0  0  0
   10.6707   -2.0228   -3.8597 H   0  0  0  0  0
    7.5312   -2.3355   -2.0262 H   0  0  0  0  0
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    5.5175   -0.8603   -2.6387 H   0  0  0  0  0
    5.3924   -3.3624   -2.8901 H   0  0  0  0  0
    5.8976   -3.2173   -4.5653 H   0  0  0  0  0
    3.3722   -2.0215   -3.3403 H   0  0  0  0  0
    3.4624   -3.4525   -4.3854 H   0  0  0  0  0
    1.6948   -2.6041   -6.0821 H   0  0  0  0  0
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    1.2459   -1.4327   -3.8906 H   0  0  0  0  0
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    6.4964    3.8061   -0.0538 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
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 10 24  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL62868

>  <PubChem CID>
44304474

>  <Formula>
C19H32O5S

>  <Molecular Weight>
372.520000

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

>  <XlogP>
2.200

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCC(C=CC1C(CC(=O)C1CCCSCCC(=O)O)O)O

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

>  <InChI Std. ID>
InChI=1S/C19H32O5S/c1-2-3-4-6-14(20)8-9-16-15(17(21)13-18(16)22)7-5-11-25-12-10-19(23)24/h8-9,14-16,18,20,22H,2-7,10-13H2,1H3,(H,23,24)/b9-8+/t14-,15+,16+,18+/m0/s1

>  <InChI Key>
GEGZUKCXRBOEAP-MAEOAUKBSA-N

