
 CHEMBL70984

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.9808    0.5823   -0.2846 C   0  0  0  0  0
    2.4062    0.3850   -0.0589 N   0  0  0  0  0
    3.2941    1.4984   -0.2142 C   0  0  0  0  0
    2.9491    2.5350   -1.1014 C   0  0  0  0  0
    3.8062    3.6155   -1.3342 C   0  0  0  0  0
    5.0314    3.6863   -0.6845 C   0  0  0  0  0
    5.3852    2.6929    0.2238 C   0  0  0  0  0
    4.5118    1.6206    0.4862 C   0  0  0  0  0
    4.9023    0.6764    1.5728 C   0  0  0  0  0
    4.8723   -0.6086    1.4562 N   0  0  0  0  0
    4.3759   -1.1628    0.2066 C   0  0  0  0  0
    2.8378   -0.9314    0.1746 C   0  0  0  0  0
    2.0391   -1.8636    0.3318 O   0  0  0  0  0
    4.6894   -2.5632    0.2988 N   0  0  0  0  0
    4.8275   -3.3560   -0.8098 C   0  0  0  0  0
    4.7606   -2.9378   -1.9593 O   0  0  0  0  0
    5.0672   -4.8008   -0.5364 C   0  0  0  0  0
    5.7091   -5.2259    0.6359 C   0  0  0  0  0
    5.9274   -6.5862    0.8638 C   0  0  0  0  0
    5.5108   -7.5206   -0.0826 C   0  0  0  0  0
    4.8864   -7.1071   -1.2597 C   0  0  0  0  0
    4.6692   -5.7456   -1.4894 C   0  0  0  0  0
    5.8047   -9.3618    0.2298 Br  0  0  0  0  0
    5.3741    1.2165    2.8856 C   0  0  0  0  0
    6.3414    0.4963    3.6022 C   0  0  0  0  0
    6.7877    0.9564    4.8435 C   0  0  0  0  0
    6.2676    2.1341    5.3798 C   0  0  0  0  0
    5.2939    2.8464    4.6799 C   0  0  0  0  0
    4.8462    2.3825    3.4441 C   0  0  0  0  0
    3.8790    3.0740    2.8246 F   0  0  0  0  0
    0.6637    1.5542    0.1071 H   0  0  0  0  0
    0.3888   -0.1845    0.2243 H   0  0  0  0  0
    0.7760    0.5161   -1.3576 H   0  0  0  0  0
    2.0215    2.5059   -1.6678 H   0  0  0  0  0
    3.5184    4.3932   -2.0382 H   0  0  0  0  0
    5.7044    4.5188   -0.8747 H   0  0  0  0  0
    6.3417    2.7698    0.7363 H   0  0  0  0  0
    4.8555   -0.7506   -0.6880 H   0  0  0  0  0
    4.4455   -2.9785    1.1834 H   0  0  0  0  0
    6.0680   -4.5067    1.3693 H   0  0  0  0  0
    6.4272   -6.9040    1.7760 H   0  0  0  0  0
    4.5669   -7.8333   -2.0028 H   0  0  0  0  0
    4.1856   -5.4224   -2.4087 H   0  0  0  0  0
    6.7469   -0.4294    3.1978 H   0  0  0  0  0
    7.5354    0.3895    5.3938 H   0  0  0  0  0
    6.6120    2.4893    6.3480 H   0  0  0  0  0
    4.8699    3.7554    5.0952 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 12  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 24  1  0  0  0
 10 11  1  0  0  0
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 11 14  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 44  1  0  0  0
 26 27  2  0  0  0
 26 45  1  0  0  0
 27 28  1  0  0  0
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 28 29  2  0  0  0
 28 47  1  0  0  0
 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL70984

>  <PubChem CID>
14208294

>  <Formula>
C23H17BrFN3O2

>  <Molecular Weight>
466.310000

>  <IUPAC Name>
4-bromo-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide

>  <XlogP>
3.600

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)C3=CC=C(C=C3)Br)C4=CC=CC=C4F

>  <Isomeric SMILES>
CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)C3=CC=C(C=C3)Br)C4=CC=CC=C4F

>  <InChI Std. ID>
InChI=1S/C23H17BrFN3O2/c1-28-19-9-5-3-7-17(19)20(16-6-2-4-8-18(16)25)26-21(23(28)30)27-22(29)14-10-12-15(24)13-11-14/h2-13,21H,1H3,(H,27,29)

>  <InChI Key>
ARRVGGQZILZZEJ-UHFFFAOYSA-N

