
 CHEMBL372894

 59 60  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL372894

>  <PubChem CID>
10000048

>  <Formula>
C20H33NO4S

>  <Molecular Weight>
383.547000

>  <IUPAC Name>
4-[2-[(2R)-2-[(E,3S)-5-cyclobutyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(C1)CCC(C=CC2CCCC(=O)N2CCSCCCC(=O)O)O

>  <Isomeric SMILES>
C1C[C@@H](N(C(=O)C1)CCSCCCC(=O)O)/C=C/[C@H](CCC2CCC2)O

>  <InChI Std. ID>
InChI=1S/C20H33NO4S/c22-18(11-9-16-4-1-5-16)12-10-17-6-2-7-19(23)21(17)13-15-26-14-3-8-20(24)25/h10,12,16-18,22H,1-9,11,13-15H2,(H,24,25)/b12-10+/t17-,18+/m1/s1

>  <InChI Key>
BSDSYBVMXMRPOC-GLMZGONXSA-N

