
 CHEMBL89246

 94100  0  0  0  0  0  0  0  0999 V2000
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   16.2477    3.0231    2.0927 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL89246

>  <PubChem CID>
44321405

>  <Formula>
C43H43N7O

>  <Molecular Weight>
673.865000

>  <IUPAC Name>
2,5-dibutyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one

>  <XlogP>
9.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NN(N=N4)C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)CCCC

>  <Isomeric SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NN(N=N4)C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)CCCC

>  <InChI Std. ID>
InChI=1S/C43H43N7O/c1-3-5-26-40-45-49(31-6-4-2)42(51)48(40)32-33-27-29-34(30-28-33)38-24-16-17-25-39(38)41-44-47-50(46-41)43(35-18-10-7-11-19-35,36-20-12-8-13-21-36)37-22-14-9-15-23-37/h7-25,27-30H,3-6,26,31-32H2,1-2H3

>  <InChI Key>
ABSPPPOSOQKHEQ-UHFFFAOYSA-N

