
 CHEMBL227333

 77 81  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL227333

>  <PubChem CID>
16733469

>  <Formula>
C31H36N4O5S

>  <Molecular Weight>
576.712000

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

>  <XlogP>
5.5

>  <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)SCC(=O)O

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

>  <InChI Std. ID>
InChI=1S/C31H36N4O5S/c36-27(21-9-4-5-10-21)18-34-26-16-7-6-15-25(26)30(22-11-2-1-3-12-22)33-35(31(34)40)19-28(37)32-23-13-8-14-24(17-23)41-20-29(38)39/h6-8,13-17,21-22H,1-5,9-12,18-20H2,(H,32,37)(H,38,39)

>  <InChI Key>
YKVYNYOOVAWIKJ-UHFFFAOYSA-N

