
 CHEMBL227330

 79 83  0  0  0  0  0  0  0  0999 V2000
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    1.3082   -0.0546    2.3406 H   0  0  0  0  0
    2.0025   -0.8431    0.9086 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL227330

>  <PubChem CID>
16733466

>  <Formula>
C32H38N4O5

>  <Molecular Weight>
558.679000

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

>  <XlogP>
5.1

>  <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)CCC(=O)O

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

>  <InChI Std. ID>
InChI=1S/C32H38N4O5/c37-28(23-10-4-5-11-23)20-35-27-16-7-6-15-26(27)31(24-12-2-1-3-13-24)34-36(32(35)41)21-29(38)33-25-14-8-9-22(19-25)17-18-30(39)40/h6-9,14-16,19,23-24H,1-5,10-13,17-18,20-21H2,(H,33,38)(H,39,40)

>  <InChI Key>
NNOLAMDMDMSDDD-UHFFFAOYSA-N

