
 CHEMBL87356

 94100  0  0  0  0  0  0  0  0999 V2000
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   13.6866    7.2801   -9.3221 H   0  0  0  0  0
   14.5388    6.5183   -7.1222 H   0  0  0  0  0
   13.0993    5.2555   -5.6005 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL87356

>  <PubChem CID>
44320927

>  <Formula>
C43H42BrN7O

>  <Molecular Weight>
752.761000

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

>  <XlogP>
10.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCN1C(=O)N(C(=N1)C(CCC)Br)CC2=CC=C(C=C2)C3=CC=CC=C3C4=NN(N=N4)C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7

>  <Isomeric SMILES>
CCCCN1C(=O)N(C(=N1)C(CCC)Br)CC2=CC=C(C=C2)C3=CC=CC=C3C4=NN(N=N4)C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7

>  <InChI Std. ID>
InChI=1S/C43H42BrN7O/c1-3-5-30-50-42(52)49(41(47-50)39(44)17-4-2)31-32-26-28-33(29-27-32)37-24-15-16-25-38(37)40-45-48-51(46-40)43(34-18-9-6-10-19-34,35-20-11-7-12-21-35)36-22-13-8-14-23-36/h6-16,18-29,39H,3-5,17,30-31H2,1-2H3

>  <InChI Key>
FILCPVIRXAZFND-UHFFFAOYSA-N

