SMIRKS
[H][O:23][C:22]([C@@:21]([C:20]([O:19][C:18]([C:17]([C:16]([C:15]([C:14]([C:13]([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:102])([H:103])[H:104])([H:100])[H:101])([H:98])[H:99])([H:96])[H:97])([H:94])[H:95])([H:92])[H:93])([H:90])[H:91])([H:88])[H:89])([H:86])[H:87])([H:84])[H:85])([H:82])[H:83])([H:80])[H:81])([H:78])[H:79])([H:76])[H:77])([H:74])[H:75])([H:72])[H:73])([H:70])[H:71])([H:68])[H:69])([H:66])[H:67])([O:24][C:25]([C:26]([H:62])([H:63])[H:64])=[O:27])[H:65])([H:60])[H:61].[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):C([H]):C(N([H])[H]):N:C:2=O)O[C@]1([H])C([H])([H])OP(=O)(O[H])O[P:35]([O:34][C:33]([C:32]([N+:29]([C:28]([H:129])([H:130])[H:131])([C:30]([H:105])([H:106])[H:107])[C:31]([H:108])([H:109])[H:110])([H:127])[H:128])([H:125])[H:126])(=[O:36])[O:37][H:111]>>[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9]([C:10]([C:11]([C:12]([C:13]([C:14]([C:15]([C:16]([C:17]([C:18]([O:19][C:20]([C@:21]([C:22]([O:23][P:35]([O:34][C:33]([C:32]([N+:29]([C:28]([H:129])([H:130])[H:131])([C:30]([H:105])([H:106])[H:107])[C:31]([H:108])([H:109])[H:110])([H:127])[H:128])([H:125])[H:126])(=[O:36])[O:37][H:111])([H:60])[H:61])([O:24][C:25]([C:26]([H:62])([H:63])[H:64])=[O:27])[H:65])([H:66])[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]
Derived Operators
EVODEX.1-F411 - Elemental Balance
| P | -1 |
| O | -8 |
| C | -9 |
| N | -3 |
| H | -14 |
EVODEX.1-M160 - Mass Difference
-323.05192
EVODEX.1-E1218 - Reaction Operator E
[#8:24]-[#15:25](=[#8:26])(-[#8:27])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6](-[H]):[#6](-[H]):[#6](=[#7]-[H]):[#7](-[H]):[#6]:2=[#8])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H])(-[H])-[H].[#6:100]-[#8:101]-[H]>>[#8:24]-[#15:25](=[#8:26])(-[#8:27])-[#8:101]-[#6:100]
EVODEX.1-C1109 - Reaction Operator C
([H]-[#8:23].[#6@@:21]).[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[H]):[#6](-[#7](-[H])-[H]):[#7]:[#6]:2=[#8])-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:35]>>([#8:23]-[#15:35].[#6@:21])
EVODEX.1-N1364 - Reaction Operator N
[H]-[#8:23]-[#6:22]-[#6@@:21](-[#6:20])(-[#8:24])-[H:65].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[H]):[#6](-[#7](-[H])-[H]):[#7]:[#6]:2=[#8])-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:35](-[#8:34])(=[#8:36])-[#8:37]>>[#6:20]-[#6@:21](-[#6:22]-[#8:23]-[#15:35](-[#8:34])(=[#8:36])-[#8:37])(-[#8:24])-[H:65]
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-R4530
[H][O:23][C:22]([C@@:21]([C:20]([O:19][C:18]([C:17]([C:16]([C:15]([C:14]([C:13]([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:102])([H:103])[H:104])([H:100])[H:101])([H:98])[H:99])([H:96])[H:97])([H:94])[H:95])([H:92])[H:93])([H:90])[H:91])([H:88])[H:89])([H:86])[H:87])([H:84])[H:85])([H:82])[H:83])([H:80])[H:81])([H:78])[H:79])([H:76])[H:77])([H:74])[H:75])([H:72])[H:73])([H:70])[H:71])([H:68])[H:69])([H:66])[H:67])([O:24][C:25]([C:26]([H:62])([H:63])[H:64])=[O:27])[H:65])([H:60])[H:61].[C:28]([N+:29]([C:30]([H:105])([H:106])[H:107])([C:31]([H:108])([H:109])[H:110])[C:32]([C:33]([O:34][P:35](=[O:36])([O:37][H:111])[O:38][P:39](=[O:40])([O:41][H:112])[O:42][C:43]([C@@:44]1([H:113])[O:45][C@:46]([N:47]2:[C:48]([H:114]):[C:49]([H:115]):[C:50]([N:51]([H:116])[H:117]):[N:52]:[C:53]:2=[O:54])([H:118])[C@@:55]([O:56][H:119])([H:120])[C@@:57]1([O:58][H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[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]([C:13]([C:14]([C:15]([C:16]([C:17]([C:18]([O:19][C:20]([C@:21]([C:22]([O:23][P:35]([O:34][C:33]([C:32]([N+:29]([C:28]([H:129])([H:130])[H:131])([C:30]([H:105])([H:106])[H:107])[C:31]([H:108])([H:109])[H:110])([H:127])[H:128])([H:125])[H:126])(=[O:36])[O:37][H:111])([H:60])[H:61])([O:24][C:25]([C:26]([H:62])([H:63])[H:64])=[O:27])[H:65])([H:66])[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][O:38][P:39](=[O:40])([O:41][H:112])[O:42][C:43]([C@@:44]1([H:113])[O:45][C@:46]([N:47]2:[C:48]([H:114]):[C:49]([H:115]):[C:50]([N:51]([H:116])[H:117]):[N:52]:[C:53]:2=[O:54])([H:118])[C@@:55]([O:56][H:119])([H:120])[C@@:57]1([O:58][H:121])[H:122])([H:123])[H:124]