
 CHEMBL3581047

 86 92  0  0  0  0  0  0  0  0999 V2000
    8.2903    0.0301   -6.9166 C   0  0  0  0  0
    8.4815    1.3993   -7.2715 O   0  0  0  0  0
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    6.5785    4.9391   -2.3125 N   0  0  0  0  0
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    6.2411    6.1216   -4.0064 H   0  0  0  0  0
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    6.0764    1.7293    0.2626 H   0  0  0  0  0
    8.4392   -0.1197   -2.3331 H   0  0  0  0  0
   10.8193    0.2974   -1.6724 H   0  0  0  0  0
   12.2952    1.8841    0.1215 H   0  0  0  0  0
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    9.7028    4.2264    2.6413 H   0  0  0  0  0
    7.7172    3.2741    1.5373 H   0  0  0  0  0
    3.9209    3.1901   -1.5342 H   0  0  0  0  0
   -0.6207    0.0666   -3.1216 H   0  0  0  0  0
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    3.1452   -3.1638   -2.8332 H   0  0  0  0  0
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    7.4371   12.3033   -3.8250 H   0  0  0  0  0
    6.4073   10.1362   -3.2430 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3581047

>  <PubChem CID>
122178614

>  <Formula>
C41H36N6O3

>  <Molecular Weight>
660.778000

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

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)CN2C(=NN=C2C(CC3=CNC4=CC=CC=C43)NC(=O)C5=C(C=CC=N5)C(=O)C6=CC=CC=C6)CCC7=CC=CC=C7

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CN2C(=NN=C2[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)C5=C(C=CC=N5)C(=O)C6=CC=CC=C6)CCC7=CC=CC=C7

>  <InChI Std. ID>
InChI=1S/C41H36N6O3/c1-50-32-21-18-29(19-22-32)27-47-37(23-20-28-11-4-2-5-12-28)45-46-40(47)36(25-31-26-43-35-17-9-8-15-33(31)35)44-41(49)38-34(16-10-24-42-38)39(48)30-13-6-3-7-14-30/h2-19,21-22,24,26,36,43H,20,23,25,27H2,1H3,(H,44,49)/t36-/m1/s1

>  <InChI Key>
BFGQGBCFWCMBDY-PSXMRANNSA-N

