
 CHEMBL442743

 52 56  0  0  0  0  0  0  0  0999 V2000
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    3.2392   -0.4969    1.6382 C   0  0  0  0  0
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   -1.4276   -3.8309   -0.8030 O   0  0  0  0  0
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   -6.3419   -1.2319   -7.1391 F   0  0  0  0  0
    2.0985   -1.0621   -1.2576 H   0  0  0  0  0
    2.8122    0.4608   -0.7129 H   0  0  0  0  0
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    4.0063    0.2043    1.3370 H   0  0  0  0  0
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  1 33  1  0  0  0
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  2  7  1  0  0  0
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  3 35  1  0  0  0
  4  5  2  0  0  0
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  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL442743

>  <PubChem CID>
21837086

>  <Formula>
C26H20FN3O2

>  <Molecular Weight>
425.463000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1C2=CC=CC=C2N(CC3=CC=CN31)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5F

>  <Isomeric SMILES>
C1C2=CC=CC=C2N(CC3=CC=CN31)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5F

>  <InChI Std. ID>
InChI=1S/C26H20FN3O2/c27-23-9-3-2-8-22(23)25(31)28-20-13-11-18(12-14-20)26(32)30-17-21-7-5-15-29(21)16-19-6-1-4-10-24(19)30/h1-15H,16-17H2,(H,28,31)

>  <InChI Key>
DJNVZUYGTQXQQP-UHFFFAOYSA-N

