
 CHEMBL29063

 74 80  0  0  0  0  0  0  0  0999 V2000
    6.1072    4.5021   -2.8453 C   0  0  0  0  0
    5.0797    5.3322   -2.2850 N   0  0  0  0  0
    3.7556    5.0819   -2.0203 C   0  0  0  0  0
    3.2330    6.2214   -1.5914 N   0  0  0  0  0
    4.2434    7.1432   -1.5639 N   0  0  0  0  0
    5.3791    6.6080   -1.9777 N   0  0  0  0  0
    2.9888    3.8479   -2.2314 C   0  0  0  0  0
    1.7742    4.0108   -2.9385 C   0  0  0  0  0
    0.9218    2.9390   -3.1919 C   0  0  0  0  0
    1.2605    1.6784   -2.7305 C   0  0  0  0  0
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    7.0008    1.7084    0.4257 C   0  0  0  0  0
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    8.6181   -1.8854    3.5649 C   0  0  0  0  0
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   10.0989   -0.6303    0.5636 O   0  0  0  0  0
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   11.1839   -5.1426    2.6903 N   0  0  0  0  0
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   13.4070   -3.8770    2.9897 C   0  0  0  0  0
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   15.2493   -2.7525    1.8653 C   0  0  0  0  0
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   14.1347   -1.6706    3.7101 C   0  0  0  0  0
   13.2911   -2.7743    3.8492 C   0  0  0  0  0
   10.6390   -6.4529    2.6430 C   0  0  0  0  0
   11.3079   -7.4515    2.9125 O   0  0  0  0  0
    9.2204   -6.6914    2.2383 C   0  0  0  0  0
    8.5996   -7.8485    2.7216 C   0  0  0  0  0
    7.2944   -8.1047    2.3454 C   0  0  0  0  0
    6.5789   -7.2943    1.5394 N   0  0  0  0  0
    7.2056   -6.1964    1.0654 C   0  0  0  0  0
    8.5165   -5.8651    1.3646 C   0  0  0  0  0
    5.6782    3.5922   -3.2660 H   0  0  0  0  0
    6.6108    5.0588   -3.6396 H   0  0  0  0  0
    6.8238    4.2645   -2.0550 H   0  0  0  0  0
    1.4810    5.0005   -3.2912 H   0  0  0  0  0
   -0.0069    3.0971   -3.7344 H   0  0  0  0  0
    0.5980    0.8352   -2.9111 H   0  0  0  0  0
    2.6594    0.4961   -1.6403 H   0  0  0  0  0
    4.4054    3.9205    0.4234 H   0  0  0  0  0
    6.5160    3.4930    1.5582 H   0  0  0  0  0
    7.1404   -0.0148   -0.8744 H   0  0  0  0  0
    5.0691    0.4632   -2.0790 H   0  0  0  0  0
    8.5511    2.3176    1.7808 H   0  0  0  0  0
    9.1192    1.5146    0.3254 H   0  0  0  0  0
    6.9772    0.9809    3.2159 H   0  0  0  0  0
   10.9968   -2.8739    1.3197 H   0  0  0  0  0
    9.5175   -4.9209    4.8194 H   0  0  0  0  0
    8.0075   -3.0234    5.2841 H   0  0  0  0  0
   13.1108   -5.9549    2.7315 H   0  0  0  0  0
   12.5411   -5.3598    4.2688 H   0  0  0  0  0
   14.5246   -4.6975    1.3215 H   0  0  0  0  0
   16.0287   -2.7550    1.1073 H   0  0  0  0  0
   15.7911   -0.8146    2.6324 H   0  0  0  0  0
   14.0343   -0.8226    4.3824 H   0  0  0  0  0
   12.5493   -2.7731    4.6450 H   0  0  0  0  0
    9.1261   -8.5438    3.3684 H   0  0  0  0  0
    6.7776   -8.9970    2.6878 H   0  0  0  0  0
    6.6063   -5.5733    0.4080 H   0  0  0  0  0
    8.9606   -4.9915    0.9068 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL29063

>  <PubChem CID>
44277439

>  <Formula>
C36H28N8O2

>  <Molecular Weight>
604.674000

>  <IUPAC Name>
N-benzyl-N-[3-[[4-[2-(1-methyltetrazol-5-yl)phenyl]phenyl]methyl]-4-oxoquinazolin-6-yl]pyridine-4-carboxamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1C(=NN=N1)C2=CC=CC=C2C3=CC=C(C=C3)CN4C=NC5=C(C4=O)C=C(C=C5)N(CC6=CC=CC=C6)C(=O)C7=CC=NC=C7

>  <Isomeric SMILES>
CN1C(=NN=N1)C2=CC=CC=C2C3=CC=C(C=C3)CN4C=NC5=C(C4=O)C=C(C=C5)N(CC6=CC=CC=C6)C(=O)C7=CC=NC=C7

>  <InChI Std. ID>
InChI=1S/C36H28N8O2/c1-42-34(39-40-41-42)31-10-6-5-9-30(31)27-13-11-26(12-14-27)22-43-24-38-33-16-15-29(21-32(33)36(43)46)44(23-25-7-3-2-4-8-25)35(45)28-17-19-37-20-18-28/h2-21,24H,22-23H2,1H3

>  <InChI Key>
AYTYYLXFFZITOS-UHFFFAOYSA-N

