
 CHEMBL545063

 94 95  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL545063

>  <PubChem CID>
45261851

>  <Formula>
C30H57BrN6

>  <Molecular Weight>
581.732000

>  <IUPAC Name>
5-[[4-(1,5,9-triazacyclotetradec-5-ylmethyl)phenyl]methyl]-1,5,9-triazacyclotetradecane;hydrobromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCNCCCN(CCCNCC1)CC2=CC=C(C=C2)CN3CCCNCCCCCNCCC3.Br

>  <Isomeric SMILES>
C1CCNCCCN(CCCNCC1)CC2=CC=C(C=C2)CN3CCCNCCCCCNCCC3.Br

>  <InChI Std. ID>
InChI=1S/C30H56N6.BrH/c1-3-15-31-19-7-23-35(24-8-20-32-16-4-1)27-29-11-13-30(14-12-29)28-36-25-9-21-33-17-5-2-6-18-34-22-10-26-36;/h11-14,31-34H,1-10,15-28H2;1H

>  <InChI Key>
CRSYHCZAGQGVNY-UHFFFAOYSA-N

