
 CHEMBL305403

 69 73  0  0  0  0  0  0  0  0999 V2000
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    7.0914   -6.3950    3.8529 H   0  0  0  0  0
    7.5319   -7.0874    2.4451 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL305403

>  <PubChem CID>
15050948

>  <Formula>
C28H31N7O3

>  <Molecular Weight>
513.602000

>  <IUPAC Name>
N-(2-aminoethyl)-4-[[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]methyl]benzamide

>  <XlogP>
-0.100

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCN1CC2=CC=C(C=C2)C(=O)NCCN)CC(=O)N3C4=CC=CC=C4C(=O)NC5=C3N=CC=C5

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC=C(C=C2)C(=O)NCCN)CC(=O)N3C4=CC=CC=C4C(=O)NC5=C3N=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H31N7O3/c29-11-13-31-27(37)21-9-7-20(8-10-21)18-33-14-16-34(17-15-33)19-25(36)35-24-6-2-1-4-22(24)28(38)32-23-5-3-12-30-26(23)35/h1-10,12H,11,13-19,29H2,(H,31,37)(H,32,38)

>  <InChI Key>
BMFWWGQJIXNFNW-UHFFFAOYSA-N

