Ceftriaxone
C18H18N8O7S3
73384-59-5 Copyright (C) 2025 ACS
 37 40  0  0  1  0  0  0  0  0999 V2000
    8.4701    6.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301    6.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2401    8.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5123    7.5924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3713    4.3726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4602    5.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9479    5.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0617    6.9490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3464    3.5755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2575    2.4864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6560    0.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    2.6675    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    5.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7780    7.5241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7801    5.3348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5501    4.0011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2401    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1138    6.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8838    4.7711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7801    2.6675    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4701    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2401    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    1.3338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    4.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.3338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0368    6.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7958    7.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5577    5.9110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1679    8.3721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.2569    7.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6391    2.9122    0.0000 H   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 20  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
 22  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 32  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 30  2  0  0  0  0
 16 36  1  0  0  0  0
 17 31  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 37  1  6  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  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 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <cas.rn>
73384-59-5

> <cas.index.name>
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino]-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl)thio]methyl]-, (6R,7R)-

> <molecular.formula>
C18H18N8O7S3

> <molecular.weight>
554.58

> <density.predicted>
1.969±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
2.566±0.50    Most Acidic Temp: 25 °C

$$$$
