
 CHEMBL161252

 81 84  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL161252

>  <PubChem CID>
44374461

>  <Formula>
C32H43NO5

>  <Molecular Weight>
521.698000

>  <IUPAC Name>
(Z)-6-[(1R,2S)-2-(azepan-1-yl)-5-[[4-[2-(2-hydroxyethyl)phenyl]phenyl]methoxy]cyclopentyl]oxyhex-4-enoic acid

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCCN(CC1)C2CCC(C2OCC=CCCC(=O)O)OCC3=CC=C(C=C3)C4=CC=CC=C4CCO

>  <Isomeric SMILES>
C1CCCN(CC1)[C@H]2CCC([C@@H]2OC/C=C\CCC(=O)O)OCC3=CC=C(C=C3)C4=CC=CC=C4CCO

>  <InChI Std. ID>
InChI=1S/C32H43NO5/c34-22-19-26-10-5-6-11-28(26)27-15-13-25(14-16-27)24-38-30-18-17-29(33-20-7-1-2-8-21-33)32(30)37-23-9-3-4-12-31(35)36/h3,5-6,9-11,13-16,29-30,32,34H,1-2,4,7-8,12,17-24H2,(H,35,36)/b9-3-/t29-,30?,32+/m0/s1

>  <InChI Key>
CCRMJQHMJZIQLV-NFWRABKRSA-N

