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M  END

>  <Chemical Name>
MLS000335649

>  <PubChem CID>
6186682

>  <Formula>
C28H38N2O6

>  <Molecular Weight>
498.620000

>  <IUPAC Name>
bis[2-(1-adamantylamino)-2-oxoethyl] (E)-but-2-enedioate

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C2CC3CC1CC(C2)(C3)NC(=O)COC(=O)C=CC(=O)OCC(=O)NC45CC6CC(C4)CC(C6)C5

>  <Isomeric SMILES>
C1C2CC3CC1CC(C2)(C3)NC(=O)COC(=O)/C=C/C(=O)OCC(=O)NC45CC6CC(C4)CC(C6)C5

>  <InChI Std. ID>
InChI=1S/C28H38N2O6/c31-23(29-27-9-17-3-18(10-27)5-19(4-17)11-27)15-35-25(33)1-2-26(34)36-16-24(32)30-28-12-20-6-21(13-28)8-22(7-20)14-28/h1-2,17-22H,3-16H2,(H,29,31)(H,30,32)/b2-1+

>  <InChI Key>
CPGWMQYCDPEZBN-OWOJBTEDSA-N

