
 CHEMBL276853

 78 83  0  0  0  0  0  0  0  0999 V2000
    1.9573   -0.5600   -2.0153 C   0  0  0  0  0
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    2.9217    1.4646   -0.9025 C   0  0  0  0  0
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    5.6229    5.6227   -1.2558 C   0  0  0  0  0
    6.2873    4.6211   -1.9800 C   0  0  0  0  0
    5.7352    3.3367   -2.1113 C   0  0  0  0  0
    6.2720    6.8532   -0.8973 N   0  0  0  0  0
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    5.3211    8.7511    3.2696 C   0  0  0  0  0
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    8.0992    8.1624   -1.3784 O   0  0  0  0  0
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    0.3742    1.0921    3.7763 C   0  0  0  0  0
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    0.4331    2.3965    5.9393 C   0  0  0  0  0
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    2.9030   -0.1727    7.0135 N   0  0  0  0  0
    3.8766   -0.5704    6.1849 N   0  0  0  0  0
    4.0446    0.1579    5.0787 N   0  0  0  0  0
    3.1321    1.1148    5.1715 N   0  0  0  0  0
    2.6461   -0.4642   -2.8618 H   0  0  0  0  0
    1.0375   -0.0272   -2.2731 H   0  0  0  0  0
    1.7210   -1.6215   -1.8913 H   0  0  0  0  0
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    3.6837    6.1065   -0.3856 H   0  0  0  0  0
    7.2709    4.7984   -2.4092 H   0  0  0  0  0
    6.3076    2.5499   -2.5966 H   0  0  0  0  0
    4.5267    8.0219   -1.1746 H   0  0  0  0  0
    5.9686    8.9527   -0.9213 H   0  0  0  0  0
    4.3085    7.5044    1.1898 H   0  0  0  0  0
    7.3758    9.6624    0.6031 H   0  0  0  0  0
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    6.7535   10.7202    1.8675 H   0  0  0  0  0
    4.4373    8.1156    3.3907 H   0  0  0  0  0
    5.0559    9.7553    3.6167 H   0  0  0  0  0
    6.1073    8.3536    3.9195 H   0  0  0  0  0
   10.2782    7.5355   -0.7507 H   0  0  0  0  0
   12.0474    6.1297    0.2109 H   0  0  0  0  0
   11.4997    3.8946    1.1460 H   0  0  0  0  0
    9.1394    3.1336    1.2068 H   0  0  0  0  0
    7.3470    4.5751    0.3983 H   0  0  0  0  0
    0.3533    1.1947   -0.2642 H   0  0  0  0  0
    0.0098    2.8972   -0.2966 H   0  0  0  0  0
    0.7878    4.3617    1.7636 H   0  0  0  0  0
    0.7094    4.4455    4.1861 H   0  0  0  0  0
    0.2357    0.1654    4.3302 H   0  0  0  0  0
    0.3850    0.0649    1.8924 H   0  0  0  0  0
   -1.2901    3.7190    5.8808 H   0  0  0  0  0
   -1.4631    4.0044    8.3140 H   0  0  0  0  0
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    4.4590   -1.3798    6.3826 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL276853

>  <PubChem CID>
15780095

>  <Formula>
C36H33N7O2

>  <Molecular Weight>
595.707000

>  <IUPAC Name>
N-[2-ethyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-N-(3-methylbut-2-enyl)benzamide

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=NC2=C(C=C(C=C2)N(CC=C(C)C)C(=O)C3=CC=CC=C3)C(=O)N1CC4=CC=C(C=C4)C5=CC=CC=C5C6=NNN=N6

>  <Isomeric SMILES>
CCC1=NC2=C(C=C(C=C2)N(CC=C(C)C)C(=O)C3=CC=CC=C3)C(=O)N1CC4=CC=C(C=C4)C5=CC=CC=C5C6=NNN=N6

>  <InChI Std. ID>
InChI=1S/C36H33N7O2/c1-4-33-37-32-19-18-28(42(21-20-24(2)3)35(44)27-10-6-5-7-11-27)22-31(32)36(45)43(33)23-25-14-16-26(17-15-25)29-12-8-9-13-30(29)34-38-40-41-39-34/h5-20,22H,4,21,23H2,1-3H3,(H,38,39,40,41)

>  <InChI Key>
ALZKZYQRFDKNDI-UHFFFAOYSA-N

