
 CHEMBL399651

 76 81  0  0  0  0  0  0  0  0999 V2000
    1.3576    8.7557    2.6619 C   0  0  0  0  0
    1.9249    8.5610    1.3715 O   0  0  0  0  0
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    5.8200    6.1691    3.1452 O   0  0  0  0  0
    5.3912    6.3084    4.4953 C   0  0  0  0  0
    0.4307    9.3236    2.5366 H   0  0  0  0  0
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    4.5108    5.9820   -1.1859 H   0  0  0  0  0
    2.6333    7.4906   -0.8026 H   0  0  0  0  0
    6.2202    4.1703    1.4612 H   0  0  0  0  0
    7.2561    5.5048    0.9958 H   0  0  0  0  0
    4.6952    2.7781    0.6592 H   0  0  0  0  0
    4.7486   -0.6760   -0.9796 H   0  0  0  0  0
    2.6223   -1.0227   -2.2378 H   0  0  0  0  0
    0.4175    0.4462   -3.1653 H   0  0  0  0  0
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    7.7574   -2.0941    4.7807 H   0  0  0  0  0
    9.8056   -2.5931    3.4702 H   0  0  0  0  0
   10.2422   -1.3945    1.3434 H   0  0  0  0  0
    8.6615    0.3075    0.5214 H   0  0  0  0  0
    7.8443    6.7585   -0.6919 H   0  0  0  0  0
    7.5612    6.8343   -2.4117 H   0  0  0  0  0
    9.9642    6.9952   -1.9362 H   0  0  0  0  0
    9.5840    5.5897   -2.9200 H   0  0  0  0  0
   11.4441    4.2188   -2.4905 H   0  0  0  0  0
   12.6928    2.7541   -0.9526 H   0  0  0  0  0
   12.2104    2.7943    1.4823 H   0  0  0  0  0
   10.5375    4.3889    2.3809 H   0  0  0  0  0
    9.3668    5.9345    0.8767 H   0  0  0  0  0
    6.1748    5.8939    5.1367 H   0  0  0  0  0
    4.4720    5.7417    4.6758 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL399651

>  <PubChem CID>
44445620

>  <Formula>
C35H33N5O3

>  <Molecular Weight>
571.681000

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

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

>  <InChI Std. ID>
InChI=1S/C35H33N5O3/c1-42-27-19-18-26(31(21-27)43-2)23-40-32(20-17-24-11-5-3-6-12-24)38-39-34(40)33(37-35(41)25-13-7-4-8-14-25)29-22-36-30-16-10-9-15-28(29)30/h3-16,18-19,21-22,33,36H,17,20,23H2,1-2H3,(H,37,41)/t33-/m1/s1

>  <InChI Key>
AJMNYVOTXIKAAT-MGBGTMOVSA-N

