
 CHEMBL227254

 79 83  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL227254

>  <PubChem CID>
16732020

>  <Formula>
C30H37N9O3

>  <Molecular Weight>
571.686000

>  <IUPAC Name>
2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-[methyl(2H-tetrazol-5-yl)amino]phenyl]acetamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C)C(=O)CN1C2=CC=CC=C2C(=NN(C1=O)CC(=O)NC3=CC(=CC=C3)N(C)C4=NNN=N4)C5CCCCC5

>  <Isomeric SMILES>
CC(C)(C)C(=O)CN1C2=CC=CC=C2C(=NN(C1=O)CC(=O)NC3=CC(=CC=C3)N(C)C4=NNN=N4)C5CCCCC5

>  <InChI Std. ID>
InChI=1S/C30H37N9O3/c1-30(2,3)25(40)18-38-24-16-9-8-15-23(24)27(20-11-6-5-7-12-20)34-39(29(38)42)19-26(41)31-21-13-10-14-22(17-21)37(4)28-32-35-36-33-28/h8-10,13-17,20H,5-7,11-12,18-19H2,1-4H3,(H,31,41)(H,32,33,35,36)

>  <InChI Key>
FYQXEGHPESKWGJ-UHFFFAOYSA-N

