
 CHEMBL199091

 76 82  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL199091

>  <PubChem CID>
11513177

>  <Formula>
C31H39N3O3

>  <Molecular Weight>
501.671000

>  <IUPAC Name>
3-[[5-[2-(1-adamantyl)ethyl]-2-(4-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid

>  <XlogP>
7.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC2(CCC1CC2)C3=NC(=C(N3)CCC45CC6CC(C4)CC(C6)C5)C(=O)NC7=CC=CC(=C7)C(=O)O

>  <Isomeric SMILES>
C1CC2(CCC1CC2)C3=NC(=C(N3)CCC45CC6CC(C4)CC(C6)C5)C(=O)NC7=CC=CC(=C7)C(=O)O

>  <InChI Std. ID>
InChI=1S/C31H39N3O3/c35-27(32-24-3-1-2-23(15-24)28(36)37)26-25(33-29(34-26)31-9-4-19(5-10-31)6-11-31)7-8-30-16-20-12-21(17-30)14-22(13-20)18-30/h1-3,15,19-22H,4-14,16-18H2,(H,32,35)(H,33,34)(H,36,37)

>  <InChI Key>
BXSYWNFICYSSKM-UHFFFAOYSA-N

