SMIRKS
[H][O:18][C:17]([C@@:16]([C:15]([O:14][C:12]([C:11]([C:10]([C:9]([C:8]([C:7]([C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:113])([H:114])[H:115])([H:111])[H:112])([H:109])[H:110])([H:107])[H:108])([H:105])[H:106])([H:103])[H:104])([H:101])[H:102])([H:99])[H:100])([H:97])[H:98])([H:95])[H:96])([H:93])[H:94])=[O:13])([H:91])[H:92])([O:19][C:20](=[O:21])[C:22]([C:23]([C:24]([C:25]([C:26]([C:27]([C:28]([C:29]([C:30]([C:31]([C:32]([H:67])([H:68])[H:69])([H:70])[H:71])([H:72])[H:73])([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])[H:90])([H:65])[H:66].[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[P:56](=[O:57])([O:58][H:121])[O:59][H:122]>>[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9]([C:10]([C:11]([C:12](=[O:13])[O:14][C:15]([C@:16]([C:17]([O:18][P:56](=[O:57])([O:58][H:121])[O:59][H:122])([H:65])[H:66])([O:19][C:20](=[O:21])[C:22]([C:23]([C:24]([C:25]([C:26]([C:27]([C:28]([C:29]([C:30]([C:31]([C:32]([H:67])([H:68])[H:69])([H:70])[H:71])([H:72])[H:73])([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])([H:99])[H:100])([H:101])[H:102])([H:103])[H:104])([H:105])[H:106])([H:107])[H:108])([H:109])[H:110])([H:111])[H:112])([H:113])([H:114])[H:115]
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-E754 - Reaction Operator E
[#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]-[#15:83](=[#8:84])(-[#8:85])-[#8:86])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H].[#6:53]-[#8:55]-[H]>>[#6:53]-[#8:55]-[#15:83](=[#8:84])(-[#8:85])-[#8:86]
EVODEX.1-C969 - Reaction Operator C
[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]-[#15:77].([H]-[#8:32].[#6@:30])>>([#8:32]-[#15:77].[#6@@:30])
EVODEX.1-N1611 - Reaction Operator N
[H]-[#8:18]-[#6:17]-[#6@@:16](-[#6:15])(-[#8:19])-[H:90].[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]-[#15:56](=[#8:57])(-[#8:58])-[#8:59]>>[#6:15]-[#6@:16](-[#6:17]-[#8:18]-[#15:56](=[#8:57])(-[#8:58])-[#8:59])(-[#8:19])-[H:90]
EVODEX.1-Em5 - Reaction Operator Em
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
EVODEX.1-Nm6 - Reaction Operator Nm
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
Source Full Reactions
EVODEX.1-R3874
[H][O:18][C:17]([C@@:16]([C:15]([O:14][C:12]([C:11]([C:10]([C:9]([C:8]([C:7]([C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:113])([H:114])[H:115])([H:111])[H:112])([H:109])[H:110])([H:107])[H:108])([H:105])[H:106])([H:103])[H:104])([H:101])[H:102])([H:99])[H:100])([H:97])[H:98])([H:95])[H:96])([H:93])[H:94])=[O:13])([H:91])[H:92])([O:19][C:20](=[O:21])[C:22]([C:23]([C:24]([C:25]([C:26]([C:27]([C:28]([C:29]([C:30]([C:31]([C:32]([H:67])([H:68])[H:69])([H:70])[H:71])([H:72])[H:73])([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])[H:90])([H:65])[H:66].[N:33]([C:34]1:[N:35]:[C:36]([H:116]):[N:37]:[C:38]2:[C:39]:1:[N:40]:[C:41]([H:117]):[N:42]:2[C@:43]1([H:118])[O:44][C@@:45]([C:46]([O:47][P:48](=[O:49])([O:50][H:119])[O:51][P:52](=[O:53])([O:54][H:120])[O:55][P:56](=[O:57])([O:58][H:121])[O:59][H:122])([H:123])[H:124])([H:125])[C@:60]([O:61][H:126])([H:127])[C@:62]1([O:63][H:128])[H:129])([H:130])[H:131]>>[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9]([C:10]([C:11]([C:12](=[O:13])[O:14][C:15]([C@:16]([C:17]([O:18][P:56](=[O:57])([O:58][H:121])[O:59][H:122])([H:65])[H:66])([O:19][C:20](=[O:21])[C:22]([C:23]([C:24]([C:25]([C:26]([C:27]([C:28]([C:29]([C:30]([C:31]([C:32]([H:67])([H:68])[H:69])([H:70])[H:71])([H:72])[H:73])([H:74])[H:75])([H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])([H:99])[H:100])([H:101])[H:102])([H:103])[H:104])([H:105])[H:106])([H:107])[H:108])([H:109])[H:110])([H:111])[H:112])([H:113])([H:114])[H:115].[H][O:55][P:52]([O:51][P:48]([O:47][C:46]([C@@:45]1([H:125])[O:44][C@:43]([N:42]2:[C:38]3:[N:37]:[C:36]([H:116]):[N:35]:[C:34]([N:33]([H:130])[H:131]):[C:39]:3:[N:40]:[C:41]:2[H:117])([H:118])[C@@:62]([O:63][H:128])([H:129])[C@@:60]1([O:61][H:126])[H:127])([H:123])[H:124])(=[O:49])[O:50][H:119])(=[O:53])[O:54][H:120]