2-Amino-4-[(4aS)-8-chloro-10-fluoro-2,3,4,4a,5,6-hexahydro-12-oxo-3-(1-oxo-2-...
C25H19ClF2N4O3S
2649788-46-3 Copyright (C) 2023 ACS
 37 41  0  0  1  0  0  0  0  0999 V2000
    5.7906    1.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    1.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2436    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    7.9109    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    2.5761    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9287    3.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5238    6.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6129    5.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9225    8.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1004    6.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    3.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    5.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3259    2.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    6.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8341    2.4452    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    5.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    5.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    6.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    3.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    6.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    3.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    5.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8686    8.0647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7275    4.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2024    8.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0613    5.6149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6899    8.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4599    7.1025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1503    4.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9474    7.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6378    4.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0363    6.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0493    8.5252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  1 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 28  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 36  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
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 21 23  2  0  0  0  0
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 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
 32 37  1  6  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <cas.rn>
2649788-46-3

> <cas.index.name>
Benzo[b]thiophene-3-carbonitrile, 2-amino-4-[(4aS)-8-chloro-10-fluoro-2,3,4,4a,5,6-hexahydro-12-oxo-3-(1-oxo-2-propen-1-yl)-1H,12H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-7-fluoro-

> <molecular.formula>
C25H19ClF2N4O3S

> <molecular.weight>
528.96

> <boiling.point.predicted>
815.8±65.0 °C    Press: 760 Torr

> <density.predicted>
1.56±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
-1.15±0.20    Most Basic Temp: 25 °C

$$$$
