
 CHEMBL116198

 45 49  0  0  0  0  0  0  0  0999 V2000
    5.7394   -1.5302    0.5975 C   0  0  0  0  0
    4.5115   -0.6930    0.5181 C   0  0  0  0  0
    4.5363    0.6223    0.6109 N   0  0  0  0  0
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    3.2326   -1.1602    0.2141 N   0  0  0  0  0
    2.8244   -2.5122    0.0137 C   0  0  0  0  0
    3.3427   -3.5454    0.8033 C   0  0  0  0  0
    2.9235   -4.8658    0.5980 C   0  0  0  0  0
    1.9780   -5.1652   -0.3895 C   0  0  0  0  0
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    0.7328   -8.6237   -2.6823 C   0  0  0  0  0
    0.6067   -9.0791   -3.8138 O   0  0  0  0  0
    0.2569   -7.3722   -2.3940 N   0  0  0  0  0
    0.1265   -6.8436   -1.0598 C   0  0  0  0  0
    1.3963  -13.3805   -0.9215 Cl  0  0  0  0  0
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    3.3322   -5.6578    1.2234 H   0  0  0  0  0
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    0.3366   -0.6519   -0.2072 H   0  0  0  0  0
   -0.4312    1.7216   -0.2441 H   0  0  0  0  0
    3.3541    3.2180    0.5065 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL116198

>  <PubChem CID>
10094543

>  <Formula>
C22H15Cl2N5O

>  <Molecular Weight>
436.296000

>  <IUPAC Name>
7,8-dichloro-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3,4-dihydro-1,4-benzodiazepin-5-one

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=NC2=C(N1C3=CC=C(C=C3)C4=NC5=CC(=C(C=C5C(=O)NC4)Cl)Cl)C=CN=C2

>  <Isomeric SMILES>
CC1=NC2=C(N1C3=CC=C(C=C3)C4=NC5=CC(=C(C=C5C(=O)NC4)Cl)Cl)C=CN=C2

>  <InChI Std. ID>
InChI=1S/C22H15Cl2N5O/c1-12-27-20-10-25-7-6-21(20)29(12)14-4-2-13(3-5-14)19-11-26-22(30)15-8-16(23)17(24)9-18(15)28-19/h2-10H,11H2,1H3,(H,26,30)

>  <InChI Key>
HTGJLPLFDGFCBG-UHFFFAOYSA-N

