
 CHEMBL161108

 78 81  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL161108

>  <PubChem CID>
44374517

>  <Formula>
C31H41NO5

>  <Molecular Weight>
507.671000

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

>  <XlogP>
2.1

>  <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=C4CO

>  <Isomeric SMILES>
C1CCCN(CC1)[C@H]2CC[C@@H]([C@@H]2OC/C=C\CCC(=O)O)OCC3=CC=C(C=C3)C4=CC=CC=C4CO

>  <InChI Std. ID>
InChI=1S/C31H41NO5/c33-22-26-10-5-6-11-27(26)25-15-13-24(14-16-25)23-37-29-18-17-28(32-19-7-1-2-8-20-32)31(29)36-21-9-3-4-12-30(34)35/h3,5-6,9-11,13-16,28-29,31,33H,1-2,4,7-8,12,17-23H2,(H,34,35)/b9-3-/t28-,29-,31+/m0/s1

>  <InChI Key>
KCLYPNKWGQYJSE-LYFCCYKMSA-N

