
 CHEMBL212950

 65 69  0  0  0  0  0  0  0  0999 V2000
   10.6907    6.6997    0.8245 C   0  0  0  0  0
   10.8741    5.3445    0.1429 C   0  0  0  0  0
   12.0329    4.5817    0.7941 C   0  0  0  0  0
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    8.5463    5.3168   -1.8962 C   0  0  0  0  0
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    7.7036    0.6992   -2.8819 N   0  0  0  0  0
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    8.9110    0.3569   -5.5901 N   0  0  0  0  0
    9.9006    1.2469   -5.0272 C   0  0  0  0  0
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    6.9227    0.2433   -7.9360 C   0  0  0  0  0
    6.3889    1.2081   -7.0747 C   0  0  0  0  0
    5.0172    1.4909   -7.0783 C   0  0  0  0  0
    4.1654    0.8342   -7.9577 C   0  0  0  0  0
    4.6782   -0.1271   -8.8251 C   0  0  0  0  0
    6.0466   -0.4365   -8.8087 C   0  0  0  0  0
    6.5333   -1.7180   -9.8687 Cl  0  0  0  0  0
    9.9057    7.2876    0.3375 H   0  0  0  0  0
   11.6162    7.2832    0.7765 H   0  0  0  0  0
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   11.8336    4.3787    1.8516 H   0  0  0  0  0
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   12.1987    3.6252    0.2886 H   0  0  0  0  0
    9.3543    4.3118    1.2523 H   0  0  0  0  0
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    9.5552    5.6563   -2.1420 H   0  0  0  0  0
    7.9142    6.1817   -2.1361 H   0  0  0  0  0
    7.1193    4.3491   -3.2272 H   0  0  0  0  0
    8.7892    4.2311   -3.7564 H   0  0  0  0  0
    6.3401    2.4260   -1.2881 H   0  0  0  0  0
    7.7870    2.0344   -0.3389 H   0  0  0  0  0
    6.3384    4.6533   -0.6380 H   0  0  0  0  0
    7.0435    3.9546    0.7906 H   0  0  0  0  0
    8.8758   -2.3063   -6.2648 H   0  0  0  0  0
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    7.1165   -1.4664   -1.7241 H   0  0  0  0  0
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   10.1531   -0.3681   -7.0641 H   0  0  0  0  0
    7.0253    1.7724   -6.3970 H   0  0  0  0  0
    4.6162    2.2366   -6.3927 H   0  0  0  0  0
    3.1033    1.0658   -7.9732 H   0  0  0  0  0
    4.0056   -0.6428   -9.5107 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
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  3 41  1  0  0  0
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  4  5  1  0  0  0
  4 44  1  0  0  0
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  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
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  7  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL212950

>  <PubChem CID>
44415758

>  <Formula>
C28H29Cl2N5O

>  <Molecular Weight>
522.474000

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

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

>  <Isomeric SMILES>
CC(C)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/C28H29Cl2N5O/c1-19(2)18-33-13-15-34(16-14-33)27-22-8-4-6-10-25(22)35(26-12-11-20(29)17-24(26)31-27)32-28(36)21-7-3-5-9-23(21)30/h3-12,17,19H,13-16,18H2,1-2H3,(H,32,36)

>  <InChI Key>
ATMSNHXEYRRTQU-UHFFFAOYSA-N

