
 CHEMBL379286

 72 78  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL379286

>  <PubChem CID>
44415645

>  <Formula>
C33H29Cl2N5O3

>  <Molecular Weight>
614.527000

>  <IUPAC Name>
2-chloro-N-[3-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]benzo[b][1,4]benzodiazepin-11-yl]benzamide

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1CC2=CC3=C(C=C2)OCCO3)C4=NC5=C(C=CC(=C5)Cl)N(C6=CC=CC=C64)NC(=O)C7=CC=CC=C7Cl

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC3=C(C=C2)OCCO3)C4=NC5=C(C=CC(=C5)Cl)N(C6=CC=CC=C64)NC(=O)C7=CC=CC=C7Cl

>  <InChI Std. ID>
InChI=1S/C33H29Cl2N5O3/c34-23-10-11-29-27(20-23)36-32(25-6-2-4-8-28(25)40(29)37-33(41)24-5-1-3-7-26(24)35)39-15-13-38(14-16-39)21-22-9-12-30-31(19-22)43-18-17-42-30/h1-12,19-20H,13-18,21H2,(H,37,41)

>  <InChI Key>
AAIIXWICIBRNOC-UHFFFAOYSA-N

