
 CHEMBL112244

104106  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL112244

>  <PubChem CID>
14939893

>  <Formula>
C36H59N7O2

>  <Molecular Weight>
621.915000

>  <IUPAC Name>
11-[2-[6-[8-[6-aminohexyl(methyl)amino]octyl-methylamino]hexylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

>  <XlogP>
4.300

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C36H59N7O2/c1-41(28-17-9-5-13-23-37)26-15-7-3-4-8-16-27-42(2)29-18-10-6-14-24-38-30-34(44)43-33-22-12-11-20-31(33)36(45)40-32-21-19-25-39-35(32)43/h11-12,19-22,25,38H,3-10,13-18,23-24,26-30,37H2,1-2H3,(H,40,45)

>  <InChI Key>
CVYMNORESIPOLC-UHFFFAOYSA-N

