
 CHEMBL64187

 57 57  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL64187

>  <PubChem CID>
44304388

>  <Formula>
C19H32O5S

>  <Molecular Weight>
372.520000

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

>  <XlogP>
2.200

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCC(C=CC1C(CC(=O)C1CCSCCCC(=O)O)O)O

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

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

>  <InChI Key>
IXCUJFRBJKGYEX-KIQRJQQFSA-N

