
 CHEMBL413563

 65 66  0  0  0  0  0  0  0  0999 V2000
   12.2197    1.3490   -1.1950 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL413563

>  <PubChem CID>
11742697

>  <Formula>
C24H35NO5

>  <Molecular Weight>
417.546000

>  <IUPAC Name>
7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COCC1=CC=CC(=C1)CC(C=CC2CCCC(=O)N2CCCCCCC(=O)O)O

>  <Isomeric SMILES>
COCC1=CC=CC(=C1)C[C@@H](/C=C/[C@H]2CCCC(=O)N2CCCCCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C24H35NO5/c1-30-18-20-9-6-8-19(16-20)17-22(26)14-13-21-10-7-11-23(27)25(21)15-5-3-2-4-12-24(28)29/h6,8-9,13-14,16,21-22,26H,2-5,7,10-12,15,17-18H2,1H3,(H,28,29)/b14-13+/t21-,22-/m1/s1

>  <InChI Key>
BCCRAFCMMIFCKU-WRBWEIJPSA-N

