
 CHEMBL45983

 63 67  0  0  0  0  0  0  0  0999 V2000
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  1  6  1  0  0  0
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  1 34  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL45983

>  <PubChem CID>
13578555

>  <Formula>
C25H31N5O2

>  <Molecular Weight>
433.556000

>  <IUPAC Name>
11-[2-[2-(piperidin-1-ylmethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

>  <XlogP>
2.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCN(CC1)CC2CCCCN2CC(=O)N3C4=CC=CC=C4C(=O)NC5=C3N=CC=C5

>  <Isomeric SMILES>
C1CCN(CC1)CC2CCCCN2CC(=O)N3C4=CC=CC=C4C(=O)NC5=C3N=CC=C5

>  <InChI Std. ID>
InChI=1S/C25H31N5O2/c31-23(18-29-16-7-4-9-19(29)17-28-14-5-1-6-15-28)30-22-12-3-2-10-20(22)25(32)27-21-11-8-13-26-24(21)30/h2-3,8,10-13,19H,1,4-7,9,14-18H2,(H,27,32)

>  <InChI Key>
CYFPJXMZQJRQQU-UHFFFAOYSA-N

