
 CHEMBL390272

 55 59  0  0  0  0  0  0  0  0999 V2000
   -1.3197   -0.5979    0.8394 C   0  0  0  0  0
   -0.8816    0.5380    0.1596 C   0  0  0  0  0
    0.4695    0.6835   -0.1636 C   0  0  0  0  0
    1.3885   -0.3128    0.1871 C   0  0  0  0  0
    0.9446   -1.4407    0.8925 C   0  0  0  0  0
   -0.4080   -1.5851    1.2082 C   0  0  0  0  0
    2.8405   -0.1243   -0.1502 C   0  0  0  0  0
    3.2880    1.0892   -0.1770 N   0  0  0  0  0
    4.7114    1.2813   -0.4160 C   0  0  0  0  0
    5.4874    0.7890    0.8388 C   0  0  0  0  0
    6.0888    1.5336    1.6167 O   0  0  0  0  0
    5.5436   -0.5726    1.0391 N   0  0  0  0  0
    4.8891   -1.5528    0.2768 C   0  0  0  0  0
    5.5014   -2.8096    0.2007 C   0  0  0  0  0
    4.9629   -3.8141   -0.6070 C   0  0  0  0  0
    3.8033   -3.5758   -1.3396 C   0  0  0  0  0
    3.1558   -2.3457   -1.2321 C   0  0  0  0  0
    3.6743   -1.3429   -0.3960 C   0  0  0  0  0
    4.8896    2.6885   -0.6298 N   0  0  0  0  0
    6.0486    3.1751   -1.1669 C   0  0  0  0  0
    6.9670    2.4358   -1.5109 O   0  0  0  0  0
    6.1286    4.5991   -1.3305 C   0  0  0  0  0
    5.2548    5.6570   -1.2139 C   0  0  0  0  0
    5.9602    6.8207   -1.6240 C   0  0  0  0  0
    7.2173    6.5083   -1.9349 N   0  0  0  0  0
    7.2974    5.1864   -1.7391 N   0  0  0  0  0
    5.4073    8.0861   -1.7143 N   0  0  0  0  0
    6.0625    9.2135   -2.1661 C   0  0  0  0  0
    7.2420    9.3125   -2.4852 O   0  0  0  0  0
    5.2178   10.4452   -2.2396 C   0  0  0  0  0
    3.8410   10.4002   -2.5026 C   0  0  0  0  0
    3.1003   11.5844   -2.5611 C   0  0  0  0  0
    3.7293   12.8150   -2.3733 C   0  0  0  0  0
    5.1015   12.8681   -2.1353 C   0  0  0  0  0
    5.8444   11.6878   -2.0723 C   0  0  0  0  0
    3.4431    5.6478   -0.7151 Br  0  0  0  0  0
   -2.3711   -0.7077    1.0930 H   0  0  0  0  0
   -1.5909    1.3157   -0.1131 H   0  0  0  0  0
    0.8014    1.5780   -0.6858 H   0  0  0  0  0
    1.6388   -2.2098    1.2216 H   0  0  0  0  0
   -0.7478   -2.4628    1.7524 H   0  0  0  0  0
    5.0697    0.7573   -1.3107 H   0  0  0  0  0
    6.2524   -0.8474    1.7080 H   0  0  0  0  0
    6.4278   -3.0098    0.7346 H   0  0  0  0  0
    5.4605   -4.7789   -0.6777 H   0  0  0  0  0
    3.3925   -4.3535   -1.9800 H   0  0  0  0  0
    2.2328   -2.1848   -1.7862 H   0  0  0  0  0
    4.2042    3.2968   -0.2129 H   0  0  0  0  0
    8.1796    4.7176   -1.9239 H   0  0  0  0  0
    4.4508    8.1551   -1.4032 H   0  0  0  0  0
    3.3312    9.4618   -2.6986 H   0  0  0  0  0
    2.0332   11.5497   -2.7676 H   0  0  0  0  0
    3.1521   13.7351   -2.4258 H   0  0  0  0  0
    5.5965   13.8273   -2.0044 H   0  0  0  0  0
    6.9175   11.7376   -1.8942 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  4  2  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 18  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
  9 42  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 18  2  0  0  0
 17 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 26  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 36  1  0  0  0
 24 25  2  0  0  0
 24 27  1  0  0  0
 25 26  1  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 27 50  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 51  1  0  0  0
 32 33  2  0  0  0
 32 52  1  0  0  0
 33 34  1  0  0  0
 33 53  1  0  0  0
 34 35  2  0  0  0
 34 54  1  0  0  0
 35 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL390272

>  <PubChem CID>
23630513

>  <Formula>
C26H19BrN6O3

>  <Molecular Weight>
543.381000

>  <IUPAC Name>
3-benzamido-4-bromo-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1H-pyrazole-5-carboxamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=NC(C(=O)NC3=CC=CC=C32)NC(=O)C4=C(C(=NN4)NC(=O)C5=CC=CC=C5)Br

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=NC(C(=O)NC3=CC=CC=C32)NC(=O)C4=C(C(=NN4)NC(=O)C5=CC=CC=C5)Br

>  <InChI Std. ID>
InChI=1S/C26H19BrN6O3/c27-19-21(32-33-22(19)30-24(34)16-11-5-2-6-12-16)25(35)31-23-26(36)28-18-14-8-7-13-17(18)20(29-23)15-9-3-1-4-10-15/h1-14,23H,(H,28,36)(H,31,35)(H2,30,32,33,34)

>  <InChI Key>
BEPXHHMZTMDGJY-UHFFFAOYSA-N

