
 CHEMBL197780

 73 78  0  0  0  0  0  0  0  0999 V2000
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   13.5123   -4.2329   -1.8088 H   0  0  0  0  0
   11.7280   -5.9301   -1.3933 H   0  0  0  0  0
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   11.1223   -3.4954   -1.8993 H   0  0  0  0  0
    7.8082    3.3969    0.5308 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL197780

>  <PubChem CID>
11613212

>  <Formula>
C31H35N3O4

>  <Molecular Weight>
513.638000

>  <IUPAC Name>
3-[[5-(1-adamantyloxymethyl)-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=C(C(=C1)C)C2=NC(=C(N2)COC34CC5CC(C3)CC(C5)C4)C(=O)NC6=CC=CC(=C6)C(=O)O)C

>  <Isomeric SMILES>
CC1=CC(=C(C(=C1)C)C2=NC(=C(N2)COC34CC5CC(C3)CC(C5)C4)C(=O)NC6=CC=CC(=C6)C(=O)O)C

>  <InChI Std. ID>
InChI=1S/C31H35N3O4/c1-17-7-18(2)26(19(3)8-17)28-33-25(16-38-31-13-20-9-21(14-31)11-22(10-20)15-31)27(34-28)29(35)32-24-6-4-5-23(12-24)30(36)37/h4-8,12,20-22H,9-11,13-16H2,1-3H3,(H,32,35)(H,33,34)(H,36,37)

>  <InChI Key>
XVPUHDXGAHGMAZ-UHFFFAOYSA-N

