
 CHEMBL1222594

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

>  <Chemical Name>
CHEMBL1222594

>  <PubChem CID>
49864869

>  <Formula>
C29H33N7

>  <Molecular Weight>
479.632000

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

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC(C1)N2CCCN(CC2)C(C3=CC=C(C=C3)C4=CC=CC=N4)C5=NN=NN5CC6=CC=CC=C6

>  <Isomeric SMILES>
C1CC(C1)N2CCCN(CC2)C(C3=CC=C(C=C3)C4=CC=CC=N4)C5=NN=NN5CC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C29H33N7/c1-2-8-23(9-3-1)22-36-29(31-32-33-36)28(35-19-7-18-34(20-21-35)26-10-6-11-26)25-15-13-24(14-16-25)27-12-4-5-17-30-27/h1-5,8-9,12-17,26,28H,6-7,10-11,18-22H2

>  <InChI Key>
AJZCGKROIWRVES-UHFFFAOYSA-N

