
 CHEMBL212912

 56 60  0  0  0  0  0  0  0  0999 V2000
    3.2049    2.8883    0.6360 C   0  0  0  0  0
    4.6653    2.8740    0.6077 N   0  0  0  0  0
    5.2047    1.4975    0.5558 C   0  0  0  0  0
    5.0623    0.7669   -0.7996 C   0  0  0  0  0
    5.5796    1.5898   -1.9158 N   0  0  0  0  0
    5.0056    2.9583   -1.9117 C   0  0  0  0  0
    5.1951    3.6361   -0.5402 C   0  0  0  0  0
    5.8581    0.9631   -3.1407 C   0  0  0  0  0
    5.5169   -0.2912   -3.3073 N   0  0  0  0  0
    5.6849   -0.9803   -4.5288 C   0  0  0  0  0
    5.2851   -0.4451   -5.7803 C   0  0  0  0  0
    5.4146   -1.2138   -6.9470 C   0  0  0  0  0
    5.9299   -2.5077   -6.8806 C   0  0  0  0  0
    6.3105   -3.0357   -5.6479 C   0  0  0  0  0
    6.1798   -2.2864   -4.4785 C   0  0  0  0  0
    6.9513   -4.6317   -5.5703 Cl  0  0  0  0  0
    4.8749    0.9265   -5.9164 N   0  0  0  0  0
    5.8698    1.8661   -5.4908 C   0  0  0  0  0
    6.3590    2.7913   -6.4227 C   0  0  0  0  0
    7.4420    3.6149   -6.1034 C   0  0  0  0  0
    8.0592    3.5135   -4.8559 C   0  0  0  0  0
    7.5743    2.6110   -3.9107 C   0  0  0  0  0
    6.4720    1.8034   -4.2213 C   0  0  0  0  0
    3.7010    1.1190   -5.1488 N   0  0  0  0  0
    2.6585    1.8578   -5.6644 C   0  0  0  0  0
    2.6441    2.4030   -6.7603 O   0  0  0  0  0
    1.4797    1.9389   -4.7627 C   0  0  0  0  0
    0.9983    0.7529   -4.1794 C   0  0  0  0  0
   -0.1197    0.7795   -3.3440 C   0  0  0  0  0
   -0.7714    1.9844   -3.0931 C   0  0  0  0  0
   -0.2995    3.1656   -3.6691 C   0  0  0  0  0
    0.8279    3.1503   -4.5007 C   0  0  0  0  0
    1.3865    4.6718   -5.0966 Cl  0  0  0  0  0
    2.8367    3.9190    0.6960 H   0  0  0  0  0
    2.8377    2.3751    1.5313 H   0  0  0  0  0
    2.7471    2.4157   -0.2387 H   0  0  0  0  0
    4.7538    0.8889    1.3493 H   0  0  0  0  0
    6.2736    1.5554    0.8008 H   0  0  0  0  0
    5.6220   -0.1737   -0.7329 H   0  0  0  0  0
    4.0108    0.5169   -0.9874 H   0  0  0  0  0
    5.4721    3.6040   -2.6602 H   0  0  0  0  0
    3.9417    2.9002   -2.1723 H   0  0  0  0  0
    6.2701    3.7894   -0.3750 H   0  0  0  0  0
    4.7536    4.6399   -0.5621 H   0  0  0  0  0
    5.1362   -0.7861   -7.9075 H   0  0  0  0  0
    6.0420   -3.0909   -7.7909 H   0  0  0  0  0
    6.4678   -2.7085   -3.5200 H   0  0  0  0  0
    5.8995    2.8542   -7.4069 H   0  0  0  0  0
    7.8131    4.3256   -6.8378 H   0  0  0  0  0
    8.9099    4.1466   -4.6165 H   0  0  0  0  0
    8.0371    2.5471   -2.9290 H   0  0  0  0  0
    3.6918    0.6779   -4.2317 H   0  0  0  0  0
    1.4739   -0.2030   -4.3910 H   0  0  0  0  0
   -0.4906   -0.1427   -2.9017 H   0  0  0  0  0
   -1.6507    2.0055   -2.4527 H   0  0  0  0  0
   -0.8167    4.1008   -3.4641 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8 23  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 13  2  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 47  1  0  0  0
 17 18  1  0  0  0
 17 24  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
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 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 51  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
 29 30  2  0  0  0
 29 54  1  0  0  0
 30 31  1  0  0  0
 30 55  1  0  0  0
 31 32  2  0  0  0
 31 56  1  0  0  0
 32 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL212912

>  <PubChem CID>
16007117

>  <Formula>
C25H23Cl2N5O

>  <Molecular Weight>
480.393000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)N(C4=CC=CC=C42)NC(=O)C5=CC=CC=C5Cl

>  <Isomeric SMILES>
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)N(C4=CC=CC=C42)NC(=O)C5=CC=CC=C5Cl

>  <InChI Std. ID>
InChI=1S/C25H23Cl2N5O/c1-30-12-14-31(15-13-30)24-19-7-3-5-9-22(19)32(23-11-10-17(26)16-21(23)28-24)29-25(33)18-6-2-4-8-20(18)27/h2-11,16H,12-15H2,1H3,(H,29,33)

>  <InChI Key>
DDNAXKKEJCCHMD-UHFFFAOYSA-N

