
 CHEMBL310416

 55 59  0  0  0  0  0  0  0  0999 V2000
    2.1223   -1.2040    5.0637 C   0  0  0  0  0
    2.6437   -0.2662    4.0094 C   0  0  0  0  0
    3.6803    0.6215    4.3421 C   0  0  0  0  0
    4.1865    1.5173    3.3985 C   0  0  0  0  0
    3.6556    1.5522    2.1121 C   0  0  0  0  0
    2.6202    0.6855    1.7636 C   0  0  0  0  0
    2.1166   -0.2306    2.7020 C   0  0  0  0  0
    1.0173   -1.1498    2.2854 C   0  0  0  0  0
    0.0451   -1.2829    3.0199 O   0  0  0  0  0
    1.2464   -1.8026    1.0845 N   0  0  0  0  0
    0.4521   -2.8138    0.4999 C   0  0  0  0  0
   -0.7916   -3.2091    0.9971 C   0  0  0  0  0
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    0.3134   -4.5785   -1.1741 C   0  0  0  0  0
    0.9780   -3.4795   -0.6164 C   0  0  0  0  0
   -1.5075   -6.2727   -1.0794 C   0  0  0  0  0
   -1.5396   -7.1676   -0.2317 O   0  0  0  0  0
   -1.9389   -6.4383   -2.3911 N   0  0  0  0  0
   -1.8319   -5.4784   -3.4866 C   0  0  0  0  0
   -0.7680   -5.8376   -4.4850 C   0  0  0  0  0
   -0.2028   -5.0046   -5.4398 C   0  0  0  0  0
    0.7046   -5.7618   -6.2105 C   0  0  0  0  0
    0.6809   -7.0427   -5.7164 C   0  0  0  0  0
   -0.2254   -7.0954   -4.6804 N   0  0  0  0  0
   -0.4515   -8.3139   -3.9028 C   0  0  0  0  0
   -1.8937   -8.5608   -3.5637 C   0  0  0  0  0
   -2.5420   -9.7411   -3.9505 C   0  0  0  0  0
   -3.8447  -10.0046   -3.5205 C   0  0  0  0  0
   -4.5037   -9.1031   -2.6844 C   0  0  0  0  0
   -3.8655   -7.9310   -2.2833 C   0  0  0  0  0
   -2.5721   -7.6578   -2.7367 C   0  0  0  0  0
   -3.0161   -4.7066    1.0991 Cl  0  0  0  0  0
    2.7773   -1.2186    5.9421 H   0  0  0  0  0
    2.0760   -2.2294    4.6844 H   0  0  0  0  0
    1.1295   -0.8862    5.3976 H   0  0  0  0  0
    4.1017    0.6220    5.3460 H   0  0  0  0  0
    4.9897    2.1965    3.6746 H   0  0  0  0  0
    4.0408    2.2636    1.3856 H   0  0  0  0  0
    2.1928    0.7490    0.7659 H   0  0  0  0  0
    2.1429   -1.6330    0.6446 H   0  0  0  0  0
   -1.2458   -2.7037    1.8441 H   0  0  0  0  0
    0.7797   -5.1277   -1.9890 H   0  0  0  0  0
    1.9382   -3.1870   -1.0367 H   0  0  0  0  0
   -1.6460   -4.4746   -3.0937 H   0  0  0  0  0
   -2.8019   -5.4298   -3.9997 H   0  0  0  0  0
   -0.4388   -3.9567   -5.5771 H   0  0  0  0  0
    1.3067   -5.4159   -7.0407 H   0  0  0  0  0
    1.2299   -7.9244   -6.0220 H   0  0  0  0  0
    0.1525   -8.2262   -2.9910 H   0  0  0  0  0
   -0.0466   -9.1534   -4.4805 H   0  0  0  0  0
   -2.0326  -10.4747   -4.5715 H   0  0  0  0  0
   -4.3405  -10.9240   -3.8215 H   0  0  0  0  0
   -5.5128   -9.3155   -2.3411 H   0  0  0  0  0
   -4.3795   -7.2308   -1.6307 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
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 13 14  2  0  0  0
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 19 32  1  0  0  0
 19 20  1  0  0  0
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 21 22  2  0  0  0
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 31 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL310416

>  <PubChem CID>
10742418

>  <Formula>
C27H22ClN3O2

>  <Molecular Weight>
455.942000

>  <IUPAC Name>
N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylbenzamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)C(=O)N3CC4=CC=CN4CC5=CC=CC=C53)Cl

>  <Isomeric SMILES>
CC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)C(=O)N3CC4=CC=CN4CC5=CC=CC=C53)Cl

>  <InChI Std. ID>
InChI=1S/C27H22ClN3O2/c1-18-7-2-4-10-22(18)26(32)29-20-12-13-23(24(28)15-20)27(33)31-17-21-9-6-14-30(21)16-19-8-3-5-11-25(19)31/h2-15H,16-17H2,1H3,(H,29,32)

>  <InChI Key>
FEBJVBOYUNFEAD-UHFFFAOYSA-N

