
 CHEMBL399652

 77 82  0  0  0  0  0  0  0  0999 V2000
   11.4819    6.5519    4.8987 C   0  0  0  0  0
   11.0889    5.3227    4.2994 O   0  0  0  0  0
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    2.2004    2.4092    4.9456 H   0  0  0  0  0
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    1.3722    2.4663   -5.9421 H   0  0  0  0  0
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    0.4312    2.5120   -1.0680 H   0  0  0  0  0
    7.1443    7.0851   -0.0173 H   0  0  0  0  0
    6.9387    7.0451   -1.7454 H   0  0  0  0  0
    9.3763    6.2960   -1.9912 H   0  0  0  0  0
    9.5643    6.4532   -0.2593 H   0  0  0  0  0
    9.8225    8.6711    0.7593 H   0  0  0  0  0
   10.2191   11.0896    0.4357 H   0  0  0  0  0
    9.9018   12.1203   -1.7975 H   0  0  0  0  0
    9.1871   10.7227   -3.7168 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL399652

>  <PubChem CID>
44445621

>  <Formula>
C35H35N5O2

>  <Molecular Weight>
557.698000

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

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC(=C(C=C1)CN2C(=NN=C2C(C3=CNC4=CC=CC=C43)NCC5=CC=CC=C5)CCC6=CC=CC=C6)OC

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)CN2C(=NN=C2[C@@H](C3=CNC4=CC=CC=C43)NCC5=CC=CC=C5)CCC6=CC=CC=C6)OC

>  <InChI Std. ID>
InChI=1S/C35H35N5O2/c1-41-28-19-18-27(32(21-28)42-2)24-40-33(20-17-25-11-5-3-6-12-25)38-39-35(40)34(37-22-26-13-7-4-8-14-26)30-23-36-31-16-10-9-15-29(30)31/h3-16,18-19,21,23,34,36-37H,17,20,22,24H2,1-2H3/t34-/m1/s1

>  <InChI Key>
AHXIDNQATNXBMX-UUWRZZSWSA-N

