
 CHEMBL415135

 72 77  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL415135

>  <PubChem CID>
44445628

>  <Formula>
C33H31N7O

>  <Molecular Weight>
541.659000

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

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=CC=C(C=C1)CN2C(=NN=C2C(C3=CNC4=CC=CC=C43)NC(=O)C5=NC=CN=C5)CCC6=CC=CC=C6

>  <Isomeric SMILES>
CCC1=CC=C(C=C1)CN2C(=NN=C2[C@@H](C3=CNC4=CC=CC=C43)NC(=O)C5=NC=CN=C5)CCC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C33H31N7O/c1-2-23-12-14-25(15-13-23)22-40-30(17-16-24-8-4-3-5-9-24)38-39-32(40)31(37-33(41)29-21-34-18-19-35-29)27-20-36-28-11-7-6-10-26(27)28/h3-15,18-21,31,36H,2,16-17,22H2,1H3,(H,37,41)/t31-/m1/s1

>  <InChI Key>
ATPOIARGCQPWKS-WJOKGBTCSA-N

