
 CHEMBL537683

 93 97  0  0  0  0  0  0  0  0999 V2000
    5.9355    6.1462   -5.1734 C   0  0  0  0  0
    6.9666    5.5854   -4.2398 C   0  0  0  0  0
    6.5908    5.3719   -2.9550 N   0  0  0  0  0
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    5.8549    4.9182   -0.3546 O   0  0  0  0  0
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    7.7816    3.7219    1.1644 H   0  0  0  0  0
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    7.8715   10.1686    3.0297 H   0  0  0  0  0
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    4.8569    8.0395    3.4178 H   0  0  0  0  0
    5.4776    9.6820    3.7334 H   0  0  0  0  0
    6.2651    8.2522    4.4599 H   0  0  0  0  0
    3.2978   11.0561    1.7389 H   0  0  0  0  0
    4.6175   13.1945    0.7388 H   0  0  0  0  0
    6.2423   12.2411   -1.1963 H   0  0  0  0  0
    5.2874    8.4440   -1.7827 H   0  0  0  0  0
    6.9281    8.9975   -1.4029 H   0  0  0  0  0
    5.0674   10.0501   -3.4533 H   0  0  0  0  0
    8.5387    9.8869   -2.2098 H   0  0  0  0  0
    8.9775   12.1991   -4.1936 H   0  0  0  0  0
   10.5564   13.7855   -3.0476 H   0  0  0  0  0
   12.7798   14.1157   -2.0602 H   0  0  0  0  0
   13.1386    9.8674   -1.4385 H   0  0  0  0  0
   10.9449    9.5227   -2.4905 H   0  0  0  0  0
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   16.0711   13.0861    1.4712 H   0  0  0  0  0
   16.3369   14.4127    0.3040 H   0  0  0  0  0
   12.6823   13.6768    0.4506 H   0  0  0  0  0
   13.7425   15.0526    0.0108 H   0  0  0  0  0
   13.9227   14.2306    1.5800 H   0  0  0  0  0
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    1.4558    2.0308    0.9318 H   0  0  0  0  0
    0.0165    2.8989    1.5409 H   0  0  0  0  0
    0.0865    4.7747   -0.1538 H   0  0  0  0  0
    1.2342    3.6689   -0.9558 H   0  0  0  0  0
    1.6875    5.3563   -0.6816 H   0  0  0  0  0
   10.1370    4.4554   -4.1904 H   0  0  0  0  0
    8.4962    5.4335   -5.7523 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL537683

>  <PubChem CID>
44360533

>  <Formula>
C40H42N6O5

>  <Molecular Weight>
686.813000

>  <IUPAC Name>
4-[2-[[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3C(=O)N(C)C)N4C=CC=C4CNC(=O)C=CC5=CC=C(C=C5)C(=O)N(C)C)C(=O)N(C)C)C=C1

>  <Isomeric SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3C(=O)N(C)C)N4C=CC=C4CNC(=O)/C=C/C5=CC=C(C=C5)C(=O)N(C)C)C(=O)N(C)C)C=C1

>  <InChI Std. ID>
InChI=1S/C40H42N6O5/c1-26-13-17-28-10-8-12-34(37(28)42-26)51-25-32-31(39(49)44(4)5)20-21-33(36(32)40(50)45(6)7)46-23-9-11-30(46)24-41-35(47)22-16-27-14-18-29(19-15-27)38(48)43(2)3/h8-23H,24-25H2,1-7H3,(H,41,47)/b22-16+

>  <InChI Key>
GTHGGSLNYNOZTO-CJLVFECKSA-N

