
 CHEMBL158875

 77 80  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL158875

>  <PubChem CID>
15024092

>  <Formula>
C30H40N2O5

>  <Molecular Weight>
508.659000

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

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C30H40N2O5/c33-21-24-18-26(20-31-19-24)25-11-9-23(10-12-25)22-37-28-14-13-27(32-15-5-1-2-6-16-32)30(28)36-17-7-3-4-8-29(34)35/h3,7,9-12,18-20,27-28,30,33H,1-2,4-6,8,13-17,21-22H2,(H,34,35)/b7-3-/t27-,28+,30+/m0/s1

>  <InChI Key>
LDWKPIFSGPLNJT-PCFKBGPBSA-N

