
 CHEMBL134692

111113  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL134692

>  <PubChem CID>
10770914

>  <Formula>
C39H61N7O4

>  <Molecular Weight>
691.962000

>  <IUPAC Name>
6-amino-N-methyl-N-[8-[methyl-[6-[[5-oxo-5-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)pentyl]amino]hexanoyl]amino]octyl]hexanamide

>  <XlogP>
3.000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN(CCCCCCCCN(C)C(=O)CCCCCNCCCCC(=O)N1C2=CC=CC=C2C(=O)NC3=C1N=CC=C3)C(=O)CCCCCN

>  <Isomeric SMILES>
CN(CCCCCCCCN(C)C(=O)CCCCCNCCCCC(=O)N1C2=CC=CC=C2C(=O)NC3=C1N=CC=C3)C(=O)CCCCCN

>  <InChI Std. ID>
InChI=1S/C39H61N7O4/c1-44(35(47)23-9-7-14-26-40)30-17-5-3-4-6-18-31-45(2)36(48)24-10-8-15-27-41-28-16-13-25-37(49)46-34-22-12-11-20-32(34)39(50)43-33-21-19-29-42-38(33)46/h11-12,19-22,29,41H,3-10,13-18,23-28,30-31,40H2,1-2H3,(H,43,50)

>  <InChI Key>
HUAYFBQUMUPHRC-UHFFFAOYSA-N

