
 CHEMBL387948

 76 80  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL387948

>  <PubChem CID>
16732163

>  <Formula>
C31H36N4O5

>  <Molecular Weight>
544.652000

>  <IUPAC Name>
2-[3-[[2-[5-cyclohexyl-1-(2-cyclopentyl-2-oxoethyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]acetic acid

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C31H36N4O5/c36-27(22-10-4-5-11-22)19-34-26-16-7-6-15-25(26)30(23-12-2-1-3-13-23)33-35(31(34)40)20-28(37)32-24-14-8-9-21(17-24)18-29(38)39/h6-9,14-17,22-23H,1-5,10-13,18-20H2,(H,32,37)(H,38,39)

>  <InChI Key>
HJHOQAZDCWIAIH-UHFFFAOYSA-N

