
 SCHEMBL13018946

 83 88  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
SCHEMBL13018946

>  <PubChem CID>
23648256

>  <Formula>
C34H39N7O3

>  <Molecular Weight>
593.732000

>  <IUPAC Name>
N-[(1R)-1-[4-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperazine-2-carboxamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC(=C(C=C1)CN2C(=NN=C2C(CC3=CNC4=CC=CC=C43)NC(=O)C5CNCCN5)CCC6=CC=CC=C6)OC

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)CN2C(=NN=C2[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)C5CNCCN5)CCC6=CC=CC=C6)OC

>  <InChI Std. ID>
InChI=1S/C34H39N7O3/c1-43-26-14-13-24(31(19-26)44-2)22-41-32(15-12-23-8-4-3-5-9-23)39-40-33(41)29(38-34(42)30-21-35-16-17-36-30)18-25-20-37-28-11-7-6-10-27(25)28/h3-11,13-14,19-20,29-30,35-37H,12,15-18,21-22H2,1-2H3,(H,38,42)/t29-,30?/m1/s1

>  <InChI Key>
AHJZFOKHUIPNSR-IDCGIGBZSA-N

