
 CHEMBL213668

 59 64  0  0  0  0  0  0  0  0999 V2000
    6.8556    4.5689   -3.0471 C   0  0  0  0  0
    7.4332    3.8536   -1.9101 N   0  0  0  0  0
    6.5017    2.8355   -1.3785 C   0  0  0  0  0
    6.3165    1.5762   -2.2516 C   0  0  0  0  0
    7.6167    0.9564   -2.6109 N   0  0  0  0  0
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    6.4086   -0.8725   -3.3930 N   0  0  0  0  0
    6.1927   -2.1228   -3.9848 C   0  0  0  0  0
    6.8835   -2.5920   -5.1283 C   0  0  0  0  0
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    5.3352   -4.4881   -5.2267 C   0  0  0  0  0
    4.6931   -4.0298   -4.0843 C   0  0  0  0  0
    5.1059   -2.8502   -3.4777 C   0  0  0  0  0
    3.3703   -4.9159   -3.4331 Cl  0  0  0  0  0
    8.0683   -1.9155   -5.5734 N   0  0  0  0  0
    9.1272   -1.6974   -4.6371 C   0  0  0  0  0
   10.4361   -2.1751   -4.8595 C   0  0  0  0  0
   11.4307   -2.0613   -3.8824 C   0  0  0  0  0
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    8.8749   -1.0457   -3.4172 C   0  0  0  0  0
    8.4788   -2.2385   -6.8720 N   0  0  0  0  0
    8.7540   -1.2106   -7.7570 C   0  0  0  0  0
    8.6737   -0.0107   -7.5186 O   0  0  0  0  0
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    8.7321   -2.8197   -9.6911 C   0  0  0  0  0
    9.2366   -3.1678  -10.9260 C   0  0  0  0  0
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   10.7109   -1.2674  -10.9979 C   0  0  0  0  0
   10.2180   -0.8817   -9.7468 C   0  0  0  0  0
   10.5513   -2.9383  -12.7653 O   0  0  0  0  0
    9.6807   -4.0869  -12.8326 C   0  0  0  0  0
    8.8603   -4.2519  -11.6559 O   0  0  0  0  0
    7.5491    5.3402   -3.4008 H   0  0  0  0  0
    5.9407    5.0897   -2.7436 H   0  0  0  0  0
    6.6106    3.9195   -3.8934 H   0  0  0  0  0
    5.5229    3.2905   -1.1813 H   0  0  0  0  0
    6.8817    2.5207   -0.3975 H   0  0  0  0  0
    5.7089    0.8649   -1.6790 H   0  0  0  0  0
    5.7643    1.8272   -3.1657 H   0  0  0  0  0
    9.5537    1.5255   -3.3283 H   0  0  0  0  0
    8.1976    2.2428   -4.1868 H   0  0  0  0  0
    9.1890    2.8695   -1.3466 H   0  0  0  0  0
    9.3819    3.9065   -2.7405 H   0  0  0  0  0
    6.8976   -4.1728   -6.6336 H   0  0  0  0  0
    5.0084   -5.4041   -5.7116 H   0  0  0  0  0
    4.5764   -2.4649   -2.6103 H   0  0  0  0  0
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    9.0259   -3.9812  -13.7055 H   0  0  0  0  0
   10.2947   -4.9859  -12.9596 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7 45  1  0  0  0
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  8 23  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
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 34 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL213668

>  <PubChem CID>
44415802

>  <Formula>
C26H24ClN5O3

>  <Molecular Weight>
489.960000

>  <IUPAC Name>
N-[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]-1,3-benzodioxole-5-carboxamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)N(C4=CC=CC=C42)NC(=O)C5=CC6=C(C=C5)OCO6

>  <Isomeric SMILES>
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)N(C4=CC=CC=C42)NC(=O)C5=CC6=C(C=C5)OCO6

>  <InChI Std. ID>
InChI=1S/C26H24ClN5O3/c1-30-10-12-31(13-11-30)25-19-4-2-3-5-21(19)32(22-8-7-18(27)15-20(22)28-25)29-26(33)17-6-9-23-24(14-17)35-16-34-23/h2-9,14-15H,10-13,16H2,1H3,(H,29,33)

>  <InChI Key>
ARBMCJMFENZVMO-UHFFFAOYSA-N

