
 CHEMBL124221

125129  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL124221

>  <PubChem CID>
49796627

>  <Formula>
C45H68Cl2N8O2

>  <Molecular Weight>
823.993000

>  <IUPAC Name>
2-[2-[bis(cyclohexylamino)methylideneamino]acetyl]-N-[4-[[bis(cyclohexylamino)methylideneamino]methyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide;dihydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC(CC1)NC(=NCC2=CC=C(C=C2)NC(=O)C3CC4=CC=CC=C4CN3C(=O)CN=C(NC5CCCCC5)NC6CCCCC6)NC7CCCCC7.Cl.Cl

>  <Isomeric SMILES>
C1CCC(CC1)NC(=NCC2=CC=C(C=C2)NC(=O)C3CC4=CC=CC=C4CN3C(=O)CN=C(NC5CCCCC5)NC6CCCCC6)NC7CCCCC7.Cl.Cl

>  <InChI Std. ID>
InChI=1S/C45H66N8O2.2ClH/c54-42(31-47-45(51-38-21-9-3-10-22-38)52-39-23-11-4-12-24-39)53-32-35-16-14-13-15-34(35)29-41(53)43(55)48-40-27-25-33(26-28-40)30-46-44(49-36-17-5-1-6-18-36)50-37-19-7-2-8-20-37;;/h13-16,25-28,36-39,41H,1-12,17-24,29-32H2,(H,48,55)(H2,46,49,50)(H2,47,51,52);2*1H

>  <InChI Key>
CWQKKDJUBAYIOJ-UHFFFAOYSA-N

