
 CHEMBL410435

 67 72  0  0  0  0  0  0  0  0999 V2000
    2.8101    0.5895    1.8894 C   0  0  0  0  0
    3.3986    1.0202    0.5704 C   0  0  0  0  0
    3.2907    2.3916    0.2481 C   0  0  0  0  0
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    4.1653    0.6316   -1.6695 C   0  0  0  0  0
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    4.3543   -1.2244   -0.0019 N   0  0  0  0  0
    4.2805   -2.3954   -0.7862 C   0  0  0  0  0
    4.7486   -3.4674   -0.3653 O   0  0  0  0  0
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    4.2724   -0.3218   -2.7710 C   0  0  0  0  0
    5.2254   -0.3870   -3.5254 O   0  0  0  0  0
    2.3266   -3.3908   -2.1044 C   0  0  0  0  0
    1.2822   -2.9740   -1.1031 C   0  0  0  0  0
    1.1796   -3.4646    0.1831 C   0  0  0  0  0
    0.1544   -2.8221    0.8311 N   0  0  0  0  0
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    1.8879   -3.3311    3.4725 C   0  0  0  0  0
    5.2175   -1.3262    1.2056 C   0  0  0  0  0
    6.4911   -0.4953    1.1508 C   0  0  0  0  0
    7.6053   -0.9372    0.4224 C   0  0  0  0  0
    8.7838   -0.1833    0.3979 C   0  0  0  0  0
    8.8601    1.0247    1.0882 C   0  0  0  0  0
    7.7598    1.4812    1.8071 C   0  0  0  0  0
    6.5874    0.7227    1.8430 C   0  0  0  0  0
    2.5532   -0.4733    1.8880 H   0  0  0  0  0
    1.8713    1.1234    2.0754 H   0  0  0  0  0
    3.4943    0.8053    2.7140 H   0  0  0  0  0
    2.8977    3.0917    0.9845 H   0  0  0  0  0
    3.5318    3.9321   -1.2428 H   0  0  0  0  0
    4.2238    2.3250   -3.0112 H   0  0  0  0  0
    4.2780   -2.8936   -2.8607 H   0  0  0  0  0
    2.3920   -0.7867   -2.2367 H   0  0  0  0  0
    2.6606   -4.4072   -1.8579 H   0  0  0  0  0
    1.8602   -3.4541   -3.0961 H   0  0  0  0  0
    1.7724   -4.2232    0.6751 H   0  0  0  0  0
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   -1.7499    0.1036   -3.0638 H   0  0  0  0  0
    0.2069   -1.3814   -3.3400 H   0  0  0  0  0
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   -0.6841   -1.1693    4.0298 H   0  0  0  0  0
    0.8140   -0.4905    5.8677 H   0  0  0  0  0
    3.0074   -1.6057    6.1766 H   0  0  0  0  0
    3.6950   -3.4276    4.6403 H   0  0  0  0  0
    2.2052   -4.1556    2.8388 H   0  0  0  0  0
    5.5291   -2.3625    1.3824 H   0  0  0  0  0
    4.6433   -1.0826    2.1009 H   0  0  0  0  0
    7.5665   -1.8776   -0.1236 H   0  0  0  0  0
    9.6455   -0.5412   -0.1599 H   0  0  0  0  0
    9.7753    1.6112    1.0647 H   0  0  0  0  0
    7.8113    2.4263    2.3410 H   0  0  0  0  0
    5.7492    1.0978    2.4219 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  4  5  2  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  6  7  2  0  0  0
  6 13  1  0  0  0
  7  8  1  0  0  0
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  8 32  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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 33 34  2  0  0  0
 33 38  1  0  0  0
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 35 36  2  0  0  0
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 37 38  2  0  0  0
 37 66  1  0  0  0
 38 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL410435

>  <PubChem CID>
44457022

>  <Formula>
C33H29N3O2

>  <Molecular Weight>
499.614000

>  <IUPAC Name>
1-benzyl-3-[(1-benzylindol-3-yl)methyl]-9-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC=CC2=C1N(C(=O)C(NC2=O)CC3=CN(C4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6

>  <Isomeric SMILES>
CC1=CC=CC2=C1N(C(=O)C(NC2=O)CC3=CN(C4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C33H29N3O2/c1-23-11-10-17-28-31(23)36(21-25-14-6-3-7-15-25)33(38)29(34-32(28)37)19-26-22-35(20-24-12-4-2-5-13-24)30-18-9-8-16-27(26)30/h2-18,22,29H,19-21H2,1H3,(H,34,37)

>  <InChI Key>
AZKFUYPRWRRXSX-UHFFFAOYSA-N

