
 CHEMBL405895

 48 52  0  0  0  0  0  0  0  0999 V2000
    2.2963   -0.2978   -1.3467 C   0  0  0  0  0
    2.3604    0.8398   -0.3707 C   0  0  0  0  0
    1.3098    1.3057    0.2301 N   0  0  0  0  0
    0.0258    0.7441    0.0698 C   0  0  0  0  0
   -0.2845   -0.6267   -0.0208 C   0  0  0  0  0
   -1.6283   -1.0438    0.0160 C   0  0  0  0  0
   -2.7029   -0.1365    0.1034 C   0  0  0  0  0
   -2.3671    1.2244    0.1848 C   0  0  0  0  0
   -1.0346    1.6529    0.1733 C   0  0  0  0  0
   -3.3557    2.1655    0.3105 O   0  0  0  0  0
   -4.1011   -0.6349    0.0934 C   0  0  0  0  0
   -5.0977   -0.0128   -0.6819 C   0  0  0  0  0
   -6.4136   -0.4900   -0.7077 C   0  0  0  0  0
   -6.7655   -1.6152    0.0323 C   0  0  0  0  0
   -5.8005   -2.2570    0.8019 C   0  0  0  0  0
   -4.4943   -1.7668    0.8313 C   0  0  0  0  0
   -3.6051   -2.4209    1.5966 F   0  0  0  0  0
    0.6689   -1.6590   -0.1324 N   0  0  0  0  0
    1.9239   -1.5750   -0.6603 C   0  0  0  0  0
    2.6792   -2.5469   -0.6489 O   0  0  0  0  0
    3.6866    1.4746   -0.0986 C   0  0  0  0  0
    3.7269    2.8343    0.2537 C   0  0  0  0  0
    4.9523    3.4704    0.5102 C   0  0  0  0  0
    6.1360    2.7246    0.4142 C   0  0  0  0  0
    6.0931    1.3675    0.0824 C   0  0  0  0  0
    4.8730    0.7402   -0.1667 C   0  0  0  0  0
    4.9939    4.8515    0.8640 N   0  0  0  0  0
    6.1123    5.6154    1.1300 C   0  0  0  0  0
    5.6561    6.8803    1.4170 C   0  0  0  0  0
    4.2964    6.9333    1.3400 N   0  0  0  0  0
    3.9269    5.7136    1.0137 C   0  0  0  0  0
    3.2397   -0.4383   -1.8809 H   0  0  0  0  0
    1.5556   -0.0714   -2.1229 H   0  0  0  0  0
   -1.8485   -2.1083   -0.0608 H   0  0  0  0  0
   -0.7954    2.7080    0.2737 H   0  0  0  0  0
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   -4.8551    0.8623   -1.2812 H   0  0  0  0  0
   -7.1618    0.0222   -1.3089 H   0  0  0  0  0
   -7.7862   -1.9884    0.0099 H   0  0  0  0  0
   -6.0535   -3.1370    1.3844 H   0  0  0  0  0
    0.3928   -2.6006    0.1181 H   0  0  0  0  0
    2.7827    3.3676    0.3142 H   0  0  0  0  0
    7.1130    3.1601    0.6001 H   0  0  0  0  0
    7.0165    0.7942    0.0272 H   0  0  0  0  0
    4.8738   -0.3243   -0.3891 H   0  0  0  0  0
    7.1184    5.2281    1.0989 H   0  0  0  0  0
    6.2412    7.7539    1.6748 H   0  0  0  0  0
    2.8968    5.4139    0.8781 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2 21  1  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 18  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 35  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
 25 26  2  0  0  0
 25 44  1  0  0  0
 26 45  1  0  0  0
 27 28  1  0  0  0
 27 31  1  0  0  0
 28 29  2  0  0  0
 28 46  1  0  0  0
 29 30  1  0  0  0
 29 47  1  0  0  0
 30 31  2  0  0  0
 31 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL405895

>  <PubChem CID>
22448579

>  <Formula>
C24H17FN4O2

>  <Molecular Weight>
412.424000

>  <IUPAC Name>
8-(2-fluorophenyl)-7-hydroxy-4-(3-imidazol-1-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1C(=NC2=C(C=C(C(=C2)O)C3=CC=CC=C3F)NC1=O)C4=CC(=CC=C4)N5C=CN=C5

>  <Isomeric SMILES>
C1C(=NC2=C(C=C(C(=C2)O)C3=CC=CC=C3F)NC1=O)C4=CC(=CC=C4)N5C=CN=C5

>  <InChI Std. ID>
InChI=1S/C24H17FN4O2/c25-19-7-2-1-6-17(19)18-11-21-22(12-23(18)30)27-20(13-24(31)28-21)15-4-3-5-16(10-15)29-9-8-26-14-29/h1-12,14,30H,13H2,(H,28,31)

>  <InChI Key>
CETJSTBZOJQTPJ-UHFFFAOYSA-N

