
 CHEMBL266961

 77 83  0  0  0  0  0  0  0  0999 V2000
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    3.8332    5.9998    3.3077 H   0  0  0  0  0
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    0.1924    8.6960    5.9948 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL266961

>  <PubChem CID>
44445609

>  <Formula>
C36H33N7O

>  <Molecular Weight>
579.708000

>  <IUPAC Name>
N-[(R)-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-(1H-indol-3-yl)methyl]-2-pyridin-2-ylacetamide

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=CC=C(C=C1)N2C(=NN=C2C(C3=CNC4=CC=CC=C43)NC(=O)CC5=CC=CC=N5)CCC6=CNC7=CC=CC=C76

>  <Isomeric SMILES>
CCC1=CC=C(C=C1)N2C(=NN=C2[C@@H](C3=CNC4=CC=CC=C43)NC(=O)CC5=CC=CC=N5)CCC6=CNC7=CC=CC=C76

>  <InChI Std. ID>
InChI=1S/C36H33N7O/c1-2-24-14-17-27(18-15-24)43-33(19-16-25-22-38-31-12-5-3-10-28(25)31)41-42-36(43)35(30-23-39-32-13-6-4-11-29(30)32)40-34(44)21-26-9-7-8-20-37-26/h3-15,17-18,20,22-23,35,38-39H,2,16,19,21H2,1H3,(H,40,44)/t35-/m1/s1

>  <InChI Key>
AWYMMDJZZHLIMY-PGUFJCEWSA-N

