
 CHEMBL118182

 44 48  0  0  0  0  0  0  0  0999 V2000
    1.3829    0.0615   -1.1708 C   0  0  0  0  0
    2.6663    0.0065   -0.4190 C   0  0  0  0  0
    3.3270    1.0869   -0.0497 N   0  0  0  0  0
    4.3680    0.6495    0.7214 C   0  0  0  0  0
    4.3631   -0.7396    0.8261 C   0  0  0  0  0
    3.2534   -1.1512    0.0912 N   0  0  0  0  0
    2.8125   -2.4964   -0.0782 C   0  0  0  0  0
    2.8837   -3.3933    0.9964 C   0  0  0  0  0
    2.4623   -4.7182    0.8428 C   0  0  0  0  0
    1.9751   -5.1612   -0.3904 C   0  0  0  0  0
    1.8817   -4.2614   -1.4579 C   0  0  0  0  0
    2.3024   -2.9351   -1.3060 C   0  0  0  0  0
    1.5209   -6.5691   -0.5842 C   0  0  0  0  0
    0.5512   -6.8034   -1.4095 N   0  0  0  0  0
    0.0264   -8.0915   -1.6028 C   0  0  0  0  0
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   -1.0910   -9.3844   -3.1636 C   0  0  0  0  0
   -0.3809   -8.2730   -2.8800 N   0  0  0  0  0
    0.2008   -8.9372    0.7503 N   0  0  0  0  0
    1.2964   -8.2604    1.2066 C   0  0  0  0  0
    1.5556   -8.2292    2.4090 O   0  0  0  0  0
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    5.3734    1.3817    1.3615 C   0  0  0  0  0
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    2.4937   -5.3753    1.7090 H   0  0  0  0  0
    1.4922   -4.5930   -2.4198 H   0  0  0  0  0
    2.2629   -2.2868   -2.1770 H   0  0  0  0  0
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    3.1151   -7.2917    0.6847 H   0  0  0  0  0
    2.5546   -8.4355   -0.5048 H   0  0  0  0  0
    5.4566   -2.4911    1.5626 H   0  0  0  0  0
    7.1638   -1.0421    2.6630 H   0  0  0  0  0
    5.4191    2.4626    1.3197 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  6  1  0  0  0
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  4  5  2  0  0  0
  4 28  1  0  0  0
  5 25  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL118182

>  <PubChem CID>
10384391

>  <Formula>
C21H16N6O

>  <Molecular Weight>
368.400000

>  <IUPAC Name>
4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3-dihydropyrido[2,3-b][1,4]diazepin-2-one

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC2=C(N1C3=CC=C(C=C3)C4=NC5=C(C=CC=N5)NC(=O)C4)C=CN=C2

>  <Isomeric SMILES>
CC1=NC2=C(N1C3=CC=C(C=C3)C4=NC5=C(C=CC=N5)NC(=O)C4)C=CN=C2

>  <InChI Std. ID>
InChI=1S/C21H16N6O/c1-13-24-18-12-22-10-8-19(18)27(13)15-6-4-14(5-7-15)17-11-20(28)25-16-3-2-9-23-21(16)26-17/h2-10,12H,11H2,1H3,(H,25,28)

>  <InChI Key>
AVZCLRAKXPWOSU-UHFFFAOYSA-N

