
 CHEMBL227276

 76 81  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL227276

>  <PubChem CID>
135423404

>  <Formula>
C31H34N6O5

>  <Molecular Weight>
570.650000

>  <IUPAC Name>
2-[5-cyclohexyl-1-(2-cyclopentyl-2-oxoethyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CCC(CC1)C2=NN(C(=O)N(C3=CC=CC=C32)CC(=O)C4CCCC4)CC(=O)NC5=CC=CC(=C5)C6=NOC(=O)N6

>  <Isomeric SMILES>
C1CCC(CC1)C2=NN(C(=O)N(C3=CC=CC=C32)CC(=O)C4CCCC4)CC(=O)NC5=CC=CC(=C5)C6=NOC(=O)N6

>  <InChI Std. ID>
InChI=1S/C31H34N6O5/c38-26(20-9-4-5-10-20)18-36-25-16-7-6-15-24(25)28(21-11-2-1-3-12-21)34-37(31(36)41)19-27(39)32-23-14-8-13-22(17-23)29-33-30(40)42-35-29/h6-8,13-17,20-21H,1-5,9-12,18-19H2,(H,32,39)(H,33,35,40)

>  <InChI Key>
DGKMBNVRIZTNTK-UHFFFAOYSA-N

