Protein kinase inhibitor H89
C20H20BrN3O2S
127243-85-0 Copyright (C) 2025 ACS
 27 29  0  0  0  0  0  0  0  0999 V2000
    5.3348    3.0801    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.6685    3.8501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1048    1.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648    4.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    3.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0035    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0035    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6720    3.0801    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3383    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3383    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  3  0  0  0
 10 22  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <cas.rn>
127243-85-0

> <cas.index.name>
5-Isoquinolinesulfonamide, N-[2-[[3-(4-bromophenyl)-2-propen-1-yl]amino]ethyl]-

> <molecular.formula>
C20H20BrN3O2S

> <molecular.weight>
446.36

> <boiling.point.predicted>
639.692±65.00 °C    Press: 760.00 Torr

> <density.predicted>
1.436±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

$$$$
