
 SCHEMBL13018951

 79 84  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
SCHEMBL13018951

>  <PubChem CID>
23648255

>  <Formula>
C33H37N7O2

>  <Molecular Weight>
563.706000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C33H37N7O2/c1-42-26-14-11-24(12-15-26)22-40-31(16-13-23-7-3-2-4-8-23)38-39-32(40)29(37-33(41)30-21-34-17-18-35-30)19-25-20-36-28-10-6-5-9-27(25)28/h2-12,14-15,20,29-30,34-36H,13,16-19,21-22H2,1H3,(H,37,41)/t29-,30?/m1/s1

>  <InChI Key>
AVTOEUFCBKGYLY-IDCGIGBZSA-N

