
 CHEMBL226620

 73 77  0  0  0  0  0  0  0  0999 V2000
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    2.5374  -11.0214    1.0871 H   0  0  0  0  0
  1  6  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL226620

>  <PubChem CID>
16731872

>  <Formula>
C30H34N4O5

>  <Molecular Weight>
530.625000

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

>  <XlogP>
4.900

>  <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)C(=O)O

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

>  <InChI Std. ID>
InChI=1S/C30H34N4O5/c35-26(20-9-4-5-10-20)18-33-25-16-7-6-15-24(25)28(21-11-2-1-3-12-21)32-34(30(33)39)19-27(36)31-23-14-8-13-22(17-23)29(37)38/h6-8,13-17,20-21H,1-5,9-12,18-19H2,(H,31,36)(H,37,38)

>  <InChI Key>
YMDDEXCAAGMUQT-UHFFFAOYSA-N

