
 CHEMBL216047

 72 77  0  0  0  0  0  0  0  0999 V2000
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    6.0083   -8.6420   -9.2612 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL216047

>  <PubChem CID>
44415805

>  <Formula>
C31H33Cl2N5O

>  <Molecular Weight>
562.539000

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

>  <XlogP>
7.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC(CC1)CN2CCN(CC2)C3=NC4=C(C=CC(=C4)Cl)N(C5=CC=CC=C53)NC(=O)C6=CC=CC=C6Cl

>  <Isomeric SMILES>
C1CCC(CC1)CN2CCN(CC2)C3=NC4=C(C=CC(=C4)Cl)N(C5=CC=CC=C53)NC(=O)C6=CC=CC=C6Cl

>  <InChI Std. ID>
InChI=1S/C31H33Cl2N5O/c32-23-14-15-29-27(20-23)34-30(37-18-16-36(17-19-37)21-22-8-2-1-3-9-22)25-11-5-7-13-28(25)38(29)35-31(39)24-10-4-6-12-26(24)33/h4-7,10-15,20,22H,1-3,8-9,16-19,21H2,(H,35,39)

>  <InChI Key>
AQYOBQIIGLFQRP-UHFFFAOYSA-N

