
 CHEMBL236661

 79 82  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL236661

>  <PubChem CID>
44434177

>  <Formula>
C31H40N4O3S

>  <Molecular Weight>
548.746000

>  <IUPAC Name>
N-[1-[[1-(6-aminohexylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCC(CC1)(C(=O)NC(CC2=CC=CC=C2)C(=O)NCCCCCCN)NC(=O)C3=CC4=CC=CC=C4S3

>  <Isomeric SMILES>
C1CCC(CC1)(C(=O)NC(CC2=CC=CC=C2)C(=O)NCCCCCCN)NC(=O)C3=CC4=CC=CC=C4S3

>  <InChI Std. ID>
InChI=1S/C31H40N4O3S/c32-19-11-1-2-12-20-33-28(36)25(21-23-13-5-3-6-14-23)34-30(38)31(17-9-4-10-18-31)35-29(37)27-22-24-15-7-8-16-26(24)39-27/h3,5-8,13-16,22,25H,1-2,4,9-12,17-21,32H2,(H,33,36)(H,34,38)(H,35,37)

>  <InChI Key>
ADGHQEZPCIXCCY-UHFFFAOYSA-N

