SMIRKS
[H]O[C:32]([C:31]([C:30]([C@:29]([N:28]([C:26]([C:25]1:[C:24]([H:79]):[C:23]([H:78]):[C:22]([N:21]2[C:20]([H:76])([H:77])[N:19]3[C:15]4:[C:14](:[N:13]:[C:12]([N:11]([H:96])[H:97]):[N:18]([H:75]):[C:16]:4=[O:17])[N:43]([H:95])[C:42]([H:93])([H:94])[C:41]3([H:92])[C:40]2([H:90])[H:91]):[C:39]([H:89]):[C:38]:1[H:88])=[O:27])[H:87])([C:35](=[O:36])[O:37][H:85])[H:86])([H:83])[H:84])([H:81])[H:82])=[O:33].[H][N:1]([C@@:2]([C:3]([C:4]([C:5](=[O:6])[O:7][H:98])([H:99])[H:100])([H:101])[H:102])([C:8](=[O:9])[O:10][H:103])[H:104])[H:105].[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])[O:66][P:67](=[O:68])([O:69][H:112])[O:70][H:113]>>[N:1]([C@@:2]([C:3]([C:4]([C:5](=[O:6])[O:7][H:98])([H:99])[H:100])([H:101])[H:102])([C:8](=[O:9])[O:10][H:103])[H:104])([C:32]([C:31]([C:30]([C@:29]([N:28]([C:26]([C:25]1:[C:24]([H:79]):[C:23]([H:78]):[C:22]([N:21]2[C:20]([H:76])([H:77])[N:19]3[C:15]4:[C:14](:[N:13]:[C:12]([N:11]([H:96])[H:97]):[N:18]([H:75]):[C:16]:4=[O:17])[N:43]([H:95])[C:42]([H:93])([H:94])[C:41]3([H:92])[C:40]2([H:90])[H:91]):[C:39]([H:89]):[C:38]:1[H:88])=[O:27])[H:87])([C:35](=[O:36])[O:37][H:85])[H:86])([H:83])[H:84])([H:81])[H:82])=[O:33])[H:105].[H][O:66][P:67](=[O:68])([O:69][H:112])[O:70][H:113]
Derived Operators
EVODEX.1-F125 - Elemental Balance
| P | -2 |
| O | -10 |
| C | -10 |
| N | -5 |
| H | -15 |
EVODEX.1-M11 - Mass Difference
-427.02955
EVODEX.1-E766 - Reaction Operator E
[#7:11]-[#6@@:12](-[#6:13]-[#6:14]-[#6:15](=[#8:16])-[#8]-[H])(-[#6:18])-[H:58].[#7:1](-[#6:2])(-[H:70])-[H].[#7](-[#6]1:[#7]:[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:43]-[#15:44])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]>>[#7:1](-[#6:2])(-[#6:15](-[#6:14]-[#6:13]-[#6@:12](-[#7:11])(-[#6:18])-[H:58])=[#8:16])-[H:70].[#8:43](-[#15:44])-[H]
EVODEX.1-C175 - Reaction Operator C
[H]-[#8]-[#6:17].[H]-[#7:20].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:56]>>[#6:17]-[#7:20].[H]-[#8:56]
EVODEX.1-N87 - Reaction Operator N
[H]-[#8]-[#6:17](-[#6:16])=[#8:18].[H]-[#7:20](-[#6@:21])-[H:93].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:56]-[#15:57]>>[#6:16]-[#6:17](=[#8:18])-[#7:20](-[#6@:21])-[H:93].[H]-[#8:56]-[#15:57]
EVODEX.1-Em40 - Reaction Operator Em
[H]-[#8]-[#6:46](-[#6:44])=[#8:47].[H]-[#7:49]-[#6:50].[#8]-[#15](=[#8])(-[#8])-[#8:81]-[#15:78]>>[#6:44]-[#6:46](=[#8:47])-[#7:49]-[#6:50].[H]-[#8:81]-[#15:78]
EVODEX.1-Cm59 - Reaction Operator Cm
[#8]-[#6:46].[H]-[#7:49].[#15]-[#8:81]>>[#6:46]-[#7:49].[H]-[#8:81]
EVODEX.1-Nm45 - Reaction Operator Nm
[H]-[#8]-[#6:46](-[#6:44])=[#8:47].[H]-[#7:49]-[#6:50].[#8]-[#15](=[#8])(-[#8])-[#8:81]-[#15:78]>>[#6:44]-[#6:46](=[#8:47])-[#7:49]-[#6:50].[H]-[#8:81]-[#15:78]
Source Full Reactions
EVODEX.1-R7599
[N:11]([C:12]1:[N:13]:[C:14]2:[C:15](:[C:16](=[O:17]):[N:18]:1[H:75])[N:19]1[C:20]([H:76])([H:77])[N:21]([C:22]3:[C:23]([H:78]):[C:24]([H:79]):[C:25]([C:26](=[O:27])[N:28]([C@@:29]([C:30]([C:31]([C:32](=[O:33])[O:34][H:80])([H:81])[H:82])([H:83])[H:84])([C:35](=[O:36])[O:37][H:85])[H:86])[H:87]):[C:38]([H:88]):[C:39]:3[H:89])[C:40]([H:90])([H:91])[C:41]1([H:92])[C:42]([H:93])([H:94])[N:43]2[H:95])([H:96])[H:97].[H][N:1]([C@@:2]([C:3]([C:4]([C:5](=[O:6])[O:7][H:98])([H:99])[H:100])([H:101])[H:102])([C:8](=[O:9])[O:10][H:103])[H:104])[H:105].[N:44]([C:45]1:[N:46]:[C:47]([H:107]):[N:48]:[C:49]2:[C:50]:1:[N:51]:[C:52]([H:108]):[N:53]:2[C@:54]1([H:109])[O:55][C@@:56]([C:57]([O:58][P:59](=[O:60])([O:61][H:110])[O:62][P:63](=[O:64])([O:65][H:111])[O:66][P:67](=[O:68])([O:69][H:112])[O:70][H:113])([H:114])[H:115])([H:116])[C@:71]([O:72][H:117])([H:118])[C@:73]1([O:74][H:119])[H:120])([H:121])[H:122]>>[N:1]([C@@:2]([C:3]([C:4]([C:5](=[O:6])[O:7][H:98])([H:99])[H:100])([H:101])[H:102])([C:8](=[O:9])[O:10][H:103])[H:104])([C:32]([C:31]([C:30]([C@:29]([N:28]([C:26]([C:25]1:[C:24]([H:79]):[C:23]([H:78]):[C:22]([N:21]2[C:20]([H:76])([H:77])[N:19]3[C:15]4:[C:14](:[N:13]:[C:12]([N:11]([H:96])[H:97]):[N:18]([H:75]):[C:16]:4=[O:17])[N:43]([H:95])[C:42]([H:93])([H:94])[C:41]3([H:92])[C:40]2([H:90])[H:91]):[C:39]([H:89]):[C:38]:1[H:88])=[O:27])[H:87])([C:35](=[O:36])[O:37][H:85])[H:86])([H:83])[H:84])([H:81])[H:82])=[O:33])[H:105].[O:34]([P:63]([O:62][P:59]([O:58][C:57]([C@@:56]1([H:116])[O:55][C@:54]([N:53]2:[C:49]3:[N:48]:[C:47]([H:107]):[N:46]:[C:45]([N:44]([H:121])[H:122]):[C:50]:3:[N:51]:[C:52]:2[H:108])([H:109])[C@@:73]([O:74][H:119])([H:120])[C@@:71]1([O:72][H:117])[H:118])([H:114])[H:115])(=[O:60])[O:61][H:110])(=[O:64])[O:65][H:111])[H:80].[H][O:66][P:67](=[O:68])([O:69][H:112])[O:70][H:113]