
 CHEMBL213201

 57 61  0  0  0  0  0  0  0  0999 V2000
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    3.9808    1.9624   -1.5773 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL213201

>  <PubChem CID>
44415743

>  <Formula>
C26H23ClN6O

>  <Molecular Weight>
470.961000

>  <IUPAC Name>
N-[8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]-4-cyanobenzamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCN(CC1)C2=NC3=CC=CC=C3N(C4=C2C=C(C=C4)Cl)NC(=O)C5=CC=C(C=C5)C#N

>  <Isomeric SMILES>
CN1CCN(CC1)C2=NC3=CC=CC=C3N(C4=C2C=C(C=C4)Cl)NC(=O)C5=CC=C(C=C5)C#N

>  <InChI Std. ID>
InChI=1S/C26H23ClN6O/c1-31-12-14-32(15-13-31)25-21-16-20(27)10-11-23(21)33(24-5-3-2-4-22(24)29-25)30-26(34)19-8-6-18(17-28)7-9-19/h2-11,16H,12-15H2,1H3,(H,30,34)

>  <InChI Key>
AUKPHAAWNDZREH-UHFFFAOYSA-N

