
 CHEMBL161532

 80 83  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL161532

>  <PubChem CID>
15024094

>  <Formula>
C31H42N2O5

>  <Molecular Weight>
522.686000

>  <IUPAC Name>
(Z)-6-[(1R,2S,5R)-2-(azepan-1-yl)-5-[[4-[4-(2-hydroxyethyl)pyridin-3-yl]phenyl]methoxy]cyclopentyl]oxyhex-4-enoic acid

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C31H42N2O5/c34-20-16-26-15-17-32-22-27(26)25-11-9-24(10-12-25)23-38-29-14-13-28(33-18-5-1-2-6-19-33)31(29)37-21-7-3-4-8-30(35)36/h3,7,9-12,15,17,22,28-29,31,34H,1-2,4-6,8,13-14,16,18-21,23H2,(H,35,36)/b7-3-/t28-,29+,31+/m0/s1

>  <InChI Key>
BGPOBSBSTJWARV-HVYQDUJKSA-N

