
 CHEMBL243432

 48 51  0  0  0  0  0  0  0  0999 V2000
    2.9128   -0.4713    1.9045 C   0  0  0  0  0
    3.8740    0.4016    2.6679 C   0  0  0  0  0
    3.5395    0.9217    3.7336 O   0  0  0  0  0
    5.1199    0.6564    2.1794 N   0  0  0  0  0
    5.7350    0.1543    1.0537 C   0  0  0  0  0
    5.2365   -0.8112    0.2808 N   0  0  0  0  0
    6.1552   -0.9753   -0.6826 N   0  0  0  0  0
    7.2267   -0.1251   -0.5994 C   0  0  0  0  0
    6.9907    0.5898    0.5528 C   0  0  0  0  0
    8.0286    1.9404    1.3430 Br  0  0  0  0  0
    8.2378   -0.1397   -1.6182 C   0  0  0  0  0
    8.1596   -0.9064   -2.5748 O   0  0  0  0  0
    9.2508    0.7634   -1.4791 N   0  0  0  0  0
   10.3012    0.8932   -2.4540 C   0  0  0  0  0
   10.8099    2.3546   -2.4680 C   0  0  0  0  0
   10.3708    3.2276   -1.7132 O   0  0  0  0  0
   11.7284    2.6992   -3.4313 N   0  0  0  0  0
   12.2807    1.8425   -4.3978 C   0  0  0  0  0
   12.6492    2.4293   -5.6156 C   0  0  0  0  0
   13.1014    1.6412   -6.6761 C   0  0  0  0  0
   13.1942    0.2605   -6.5289 C   0  0  0  0  0
   12.8824   -0.3292   -5.3046 C   0  0  0  0  0
   12.4670    0.4611   -4.2202 C   0  0  0  0  0
   12.3568   -0.1799   -2.8713 C   0  0  0  0  0
   11.3867    0.0219   -2.0424 N   0  0  0  0  0
   13.4480   -1.1117   -2.4237 C   0  0  0  0  0
   13.1257   -2.1567   -1.5477 C   0  0  0  0  0
   14.1113   -3.0504   -1.1246 C   0  0  0  0  0
   15.4238   -2.9030   -1.5699 C   0  0  0  0  0
   15.7573   -1.8527   -2.4239 C   0  0  0  0  0
   14.7759   -0.9506   -2.8419 C   0  0  0  0  0
    2.7878   -0.1027    0.8829 H   0  0  0  0  0
    1.9318   -0.4281    2.3884 H   0  0  0  0  0
    3.2505   -1.5097    1.9122 H   0  0  0  0  0
    5.6514    1.3168    2.7311 H   0  0  0  0  0
    5.9970   -1.6744   -1.4030 H   0  0  0  0  0
    9.2949    1.3856   -0.6835 H   0  0  0  0  0
    9.8954    0.6336   -3.4393 H   0  0  0  0  0
   11.8478    3.7002   -3.5275 H   0  0  0  0  0
   12.5476    3.5012   -5.7706 H   0  0  0  0  0
   13.3617    2.1050   -7.6252 H   0  0  0  0  0
   13.5279   -0.3560   -7.3607 H   0  0  0  0  0
   12.9887   -1.4072   -5.1971 H   0  0  0  0  0
   12.1043   -2.2808   -1.1937 H   0  0  0  0  0
   13.8528   -3.8597   -0.4464 H   0  0  0  0  0
   16.1896   -3.6021   -1.2426 H   0  0  0  0  0
   16.7845   -1.7321   -2.7596 H   0  0  0  0  0
   15.0687   -0.1259   -3.4856 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 25  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 44  1  0  0  0
 28 29  2  0  0  0
 28 45  1  0  0  0
 29 30  1  0  0  0
 29 46  1  0  0  0
 30 31  2  0  0  0
 30 47  1  0  0  0
 31 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL243432

>  <PubChem CID>
23630514

>  <Formula>
C21H17BrN6O3

>  <Molecular Weight>
481.310000

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

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)NC1=NNC(=C1Br)C(=O)NC2C(=O)NC3=CC=CC=C3C(=N2)C4=CC=CC=C4

>  <Isomeric SMILES>
CC(=O)NC1=NNC(=C1Br)C(=O)NC2C(=O)NC3=CC=CC=C3C(=N2)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C21H17BrN6O3/c1-11(29)23-18-15(22)17(27-28-18)20(30)26-19-21(31)24-14-10-6-5-9-13(14)16(25-19)12-7-3-2-4-8-12/h2-10,19H,1H3,(H,24,31)(H,26,30)(H2,23,27,28,29)

>  <InChI Key>
ADFADTWVIXXRIA-UHFFFAOYSA-N

