
 CHEMBL350111

 74 77  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL350111

>  <PubChem CID>
44374561

>  <Formula>
C30H39NO4

>  <Molecular Weight>
477.645000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

>  <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=C4

>  <InChI Std. ID>
InChI=1S/C30H39NO4/c32-29(33)13-7-4-10-22-34-30-27(31-20-8-1-2-9-21-31)18-19-28(30)35-23-24-14-16-26(17-15-24)25-11-5-3-6-12-25/h3-6,10-12,14-17,27-28,30H,1-2,7-9,13,18-23H2,(H,32,33)/b10-4-/t27-,28-,30+/m0/s1

>  <InChI Key>
KMFPAIGKYNZRJV-SBQVCWCCSA-N

