
 CHEMBL1222596

 69 74  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1222596

>  <PubChem CID>
44158482

>  <Formula>
C28H32N8O

>  <Molecular Weight>
496.619000

>  <IUPAC Name>
1-[(1-benzyltetrazol-5-yl)-(4-pyrimidin-2-yloxyphenyl)methyl]-4-cyclobutyl-1,4-diazepane

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC(C1)N2CCCN(CC2)C(C3=CC=C(C=C3)OC4=NC=CC=N4)C5=NN=NN5CC6=CC=CC=C6

>  <Isomeric SMILES>
C1CC(C1)N2CCCN(CC2)C(C3=CC=C(C=C3)OC4=NC=CC=N4)C5=NN=NN5CC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C28H32N8O/c1-2-7-22(8-3-1)21-36-27(31-32-33-36)26(35-18-6-17-34(19-20-35)24-9-4-10-24)23-11-13-25(14-12-23)37-28-29-15-5-16-30-28/h1-3,5,7-8,11-16,24,26H,4,6,9-10,17-21H2

>  <InChI Key>
ACYKVZCVPYZMEC-UHFFFAOYSA-N

