
 CHEMBL64188

 57 57  0  0  0  0  0  0  0  0999 V2000
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    7.2549   -0.5890    4.4231 H   0  0  0  0  0
    7.0911   -1.8439    3.1929 H   0  0  0  0  0
    8.6813   -0.6012    1.7152 H   0  0  0  0  0
    8.8264    0.6715    2.9300 H   0  0  0  0  0
    6.3638    1.1123    2.7794 H   0  0  0  0  0
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    7.8506    2.4056    1.2395 H   0  0  0  0  0
    8.9187    1.0805   -0.3678 H   0  0  0  0  0
    6.1009    0.4106   -1.3598 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL64188

>  <PubChem CID>
44304389

>  <Formula>
C19H32O5S

>  <Molecular Weight>
372.520000

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

>  <XlogP>
2.700

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCC(C=CC1C(CC(=O)C1CCCCSCC(=O)O)O)O

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

>  <InChI Std. ID>
InChI=1S/C19H32O5S/c1-2-3-4-7-14(20)9-10-16-15(17(21)12-18(16)22)8-5-6-11-25-13-19(23)24/h9-10,14-16,18,20,22H,2-8,11-13H2,1H3,(H,23,24)/b10-9+/t14-,15+,16+,18+/m0/s1

>  <InChI Key>
HZBQZRYBXKBYMJ-OMNKJVMTSA-N

