
 CHEMBL70981

 55 59  0  0  0  0  0  0  0  0999 V2000
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   -1.0309    0.6323    1.0623 O   0  0  0  0  0
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    0.1752    3.3415    1.0070 C   0  0  0  0  0
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    0.1179    8.4117   -0.2776 C   0  0  0  0  0
   -0.8029   -0.7041   -1.2180 H   0  0  0  0  0
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    2.6061    0.5445    2.1129 H   0  0  0  0  0
    4.1486   -1.3666    1.9649 H   0  0  0  0  0
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   -1.6417    9.7351    2.1962 H   0  0  0  0  0
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   -2.6396   12.3027    0.1217 H   0  0  0  0  0
   -0.7165   14.1466   -0.3672 H   0  0  0  0  0
    1.6505   12.9355    0.1862 H   0  0  0  0  0
    1.2533    9.8160    1.8978 H   0  0  0  0  0
    2.3967   10.7231    0.8953 H   0  0  0  0  0
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    2.9772    8.0442   -2.9058 H   0  0  0  0  0
    0.9112    6.6883   -3.1190 H   0  0  0  0  0
   -0.9033    6.9223   -1.4813 H   0  0  0  0  0
  1  2  1  0  0  0
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  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
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  7  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL70981

>  <PubChem CID>
10551037

>  <Formula>
C27H22FN3O2

>  <Molecular Weight>
439.490000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C=CC=C1F)C(=O)NC2=CC=C(C=C2)C(=O)N3CC4=CC=CN4CC5=CC=CC=C53

>  <Isomeric SMILES>
CC1=C(C=CC=C1F)C(=O)NC2=CC=C(C=C2)C(=O)N3CC4=CC=CN4CC5=CC=CC=C53

>  <InChI Std. ID>
InChI=1S/C27H22FN3O2/c1-18-23(8-4-9-24(18)28)26(32)29-21-13-11-19(12-14-21)27(33)31-17-22-7-5-15-30(22)16-20-6-2-3-10-25(20)31/h2-15H,16-17H2,1H3,(H,29,32)

>  <InChI Key>
FKPSXZYDHTYIDN-UHFFFAOYSA-N

