
 CHEMBL260636

 47 51  0  0  0  0  0  0  0  0999 V2000
    2.4578   -0.2811   -1.2464 C   0  0  0  0  0
    2.3814    0.9118   -0.3400 C   0  0  0  0  0
    1.2707    1.3064    0.2020 N   0  0  0  0  0
    0.0559    0.6086    0.0365 C   0  0  0  0  0
   -0.1120   -0.7918    0.0294 C   0  0  0  0  0
   -1.4067   -1.3445    0.0464 C   0  0  0  0  0
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   -2.3793    0.8415    0.0237 C   0  0  0  0  0
   -1.0962    1.4031    0.0366 C   0  0  0  0  0
   -3.9182   -1.1499   -0.0142 C   0  0  0  0  0
   -4.9363   -0.5918   -0.8122 C   0  0  0  0  0
   -6.2152   -1.1593   -0.8715 C   0  0  0  0  0
   -6.5069   -2.3062   -0.1390 C   0  0  0  0  0
   -5.5207   -2.8811    0.6558 C   0  0  0  0  0
   -4.2506   -2.3053    0.7155 C   0  0  0  0  0
   -3.3415   -2.8947    1.5085 F   0  0  0  0  0
    0.9448   -1.7243    0.0170 N   0  0  0  0  0
    2.1997   -1.5453   -0.4885 C   0  0  0  0  0
    3.0482   -2.4310   -0.3964 O   0  0  0  0  0
    3.6349    1.6785   -0.0668 C   0  0  0  0  0
    3.5502    3.0565    0.1886 C   0  0  0  0  0
    4.7104    3.8097    0.4331 C   0  0  0  0  0
    5.9547    3.1614    0.4263 C   0  0  0  0  0
    6.0346    1.7858    0.1948 C   0  0  0  0  0
    4.8798    1.0433   -0.0447 C   0  0  0  0  0
    4.6259    5.2110    0.6850 N   0  0  0  0  0
    3.4850    5.9812    0.7766 C   0  0  0  0  0
    3.9055    7.2654    1.0298 C   0  0  0  0  0
    5.2658    7.3254    1.0948 N   0  0  0  0  0
    5.6699    6.0907    0.8885 C   0  0  0  0  0
    3.4251   -0.3557   -1.7512 H   0  0  0  0  0
    1.7194   -0.1788   -2.0512 H   0  0  0  0  0
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   -0.9918    2.4854    0.0752 H   0  0  0  0  0
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   -6.9804   -0.7052   -1.4971 H   0  0  0  0  0
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    0.7568   -2.6721    0.3212 H   0  0  0  0  0
    2.5651    3.5140    0.1798 H   0  0  0  0  0
    6.8871    3.6864    0.6125 H   0  0  0  0  0
    7.0027    1.2891    0.2103 H   0  0  0  0  0
    4.9752   -0.0304   -0.1895 H   0  0  0  0  0
    2.4886    5.5818    0.6717 H   0  0  0  0  0
    3.2941    8.1476    1.1702 H   0  0  0  0  0
    6.7085    5.7943    0.8731 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2 20  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 17  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
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  9 35  1  0  0  0
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 15 16  1  0  0  0
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 17 40  1  0  0  0
 18 19  2  0  0  0
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 20 25  1  0  0  0
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 22 23  2  0  0  0
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 26 27  1  0  0  0
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 30 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL260636

>  <PubChem CID>
22224657

>  <Formula>
C24H17FN4O

>  <Molecular Weight>
396.425000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C24H17FN4O/c25-20-7-2-1-6-19(20)16-8-9-21-23(13-16)28-24(30)14-22(27-21)17-4-3-5-18(12-17)29-11-10-26-15-29/h1-13,15H,14H2,(H,28,30)

>  <InChI Key>
DWHFXDLHZUPSDA-UHFFFAOYSA-N

