SMIRKS
[H][O:103][C:101]([C:99]([C:98]([C:97]([C:96]([C:94](=[O:93])[O:95][H:168])([H:174])[H:175])([H:172])[H:173])([H:170])[H:171])=[O:100])=[O:102]>>[C:101](=[O:102])=[O:103].[H]O[C@]1([H])[C@]([H])(OP(=O)(O[H])O[H])[C@@]([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])S[C:99]([C:98]([C:97]([C:96]([C:94](=[O:93])[O:95][H:168])([H:174])[H:175])([H:172])[H:173])([H:170])[H:171])=[O:100])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1
Derived Operators
EVODEX.1-F48 - Elemental Balance
| P | 3 |
| O | 16 |
| C | 21 |
| S | 1 |
| N | 7 |
| H | 34 |
EVODEX.1-M100 - Mass Difference
765.0998199999999
EVODEX.1-E536 - Reaction Operator E
[#6:52]-[#6:53](=[#8:54])-[#6:55](=[#8:56])-[#8:57]-[H]>>[#6:55](=[#8:56])=[#8:57].[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[H])(-[H])-[H])(-[H])-[H])-[#6@@](-[#8]-[H])(-[#6](=[#8])-[#7](-[#6](-[#6](-[#6](=[#8])-[#7](-[#6](-[#6](-[#16]-[#6:53](-[#6:52])=[#8:54])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])(-[H])-[H]
EVODEX.1-C228 - Reaction Operator C
[H]-[#8:57]-[#6:55]-[#6:53]>>[#6:55]=[#8:57].[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6:53])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2
EVODEX.1-N211 - Reaction Operator N
[H]-[#8:57]-[#6:55](-[#6:53](-[#6:52])=[#8:54])=[#8:56]>>[#6:55](=[#8:56])=[#8:57].[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6:53](-[#6:52])=[#8:54])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2
EVODEX.1-Em301 - Reaction Operator Em
[H]-[#8:57]-[#6:55](-[#6:53](-[#6:52])=[#8:54])=[#8:56]>>[#6:55](=[#8:56])=[#8:57].[#6]-[#16]-[#6:53](-[#6:52])=[#8:54]
EVODEX.1-Nm297 - Reaction Operator Nm
[H]-[#8:57]-[#6:55](-[#6:53](-[#6:52])=[#8:54])=[#8:56]>>[#6:55](=[#8:56])=[#8:57].[#6]-[#16]-[#6:53](-[#6:52])=[#8:54]
Source Full Reactions
EVODEX.1-R635
[H][S:48][C:47]([C:46]([N:45]([C:43]([C:42]([C:41]([N:40]([C:38]([C@@:36]([C:2]([C:1]([H:137])([H:138])[H:139])([C:3]([H:104])([H:105])[H:106])[C:4]([O:5][P:6](=[O:7])([O:8][H:107])[O:9][P:10](=[O:11])([O:12][H:108])[O:13][C:14]([C@@:15]1([H:109])[O:16][C@:17]([N:18]2:[C:19]([H:110]):[N:20]:[C:21]3:[C:22]([N:23]([H:111])[H:112]):[N:24]:[C:25]([H:113]):[N:26]:[C:27]:2:3)([H:114])[C@@:28]([O:29][H:115])([H:116])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:117])[O:35][H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([O:37][H:124])[H:136])=[O:39])[H:135])([H:133])[H:134])([H:131])[H:132])=[O:44])[H:130])([H:128])[H:129])([H:126])[H:127].[N:49]([C:50](=[O:51])[C:52]1:[C:53]([H:140]):[C:54]([H:141]):[C:55]([H:142]):[N+:56]([C@:57]2([H:143])[O:58][C@@:59]([C:60]([O:61][P:62](=[O:63])([O:64][H:144])[O:65][P:66](=[O:67])([O:68][H:145])[O:69][C:70]([C@@:71]3([H:146])[O:72][C@:73]([N:74]4:[C:75]([H:147]):[N:76]:[C:77]5:[C:78]([N:79]([H:148])[H:149]):[N:80]:[C:81]([H:150]):[N:82]:[C:83]:4:5)([H:151])[C@@:84]([O:85][H:152])([H:153])[C@@:86]3([O:87][H:154])[H:155])([H:156])[H:157])([H:158])[H:159])([H:160])[C@:88]([O:89][H:161])([H:162])[C@:90]2([O:91][H:163])[H:164]):[C:92]:1[H:165])([H:166])[H:167].[H][O:103][C:101]([C:99]([C:98]([C:97]([C:96]([C:94](=[O:93])[O:95][H:168])([H:174])[H:175])([H:172])[H:173])([H:170])[H:171])=[O:100])=[O:102]>>[C:101](=[O:102])=[O:103].[C:1]([C:2]([C:3]([H:104])([H:105])[H:106])([C:4]([O:5][P:6](=[O:7])([O:8][H:107])[O:9][P:10](=[O:11])([O:12][H:108])[O:13][C:14]([C@@:15]1([H:109])[O:16][C@:17]([N:18]2:[C:19]([H:110]):[N:20]:[C:21]3:[C:22]([N:23]([H:111])[H:112]):[N:24]:[C:25]([H:113]):[N:26]:[C:27]:2:3)([H:114])[C@@:28]([O:29][H:115])([H:116])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:117])[O:35][H:118])[H:119])([H:120])[H:121])([H:122])[H:123])[C@@:36]([O:37][H:124])([C:38](=[O:39])[N:40]([C:41]([C:42]([C:43](=[O:44])[N:45]([C:46]([C:47]([S:48][C:99]([C:98]([C:97]([C:96]([C:94](=[O:93])[O:95][H:168])([H:174])[H:175])([H:172])[H:173])([H:170])[H:171])=[O:100])([H:126])[H:127])([H:128])[H:129])[H:130])([H:131])[H:132])([H:133])[H:134])[H:135])[H:136])([H:137])([H:138])[H:139].[HH].[H][C:53]1([H:140])[C:52]([C:50]([N:49]([H:166])[H:167])=[O:51])=[C:92]([H:165])[N:56]([C@:57]2([H:143])[O:58][C@@:59]([C:60]([O:61][P:62](=[O:63])([O:64][H:144])[O:65][P:66](=[O:67])([O:68][H:145])[O:69][C:70]([C@@:71]3([H:146])[O:72][C@:73]([N:74]4:[C:75]([H:147]):[N:76]:[C:77]5:[C:78]([N:79]([H:148])[H:149]):[N:80]:[C:81]([H:150]):[N:82]:[C:83]:4:5)([H:151])[C@@:84]([O:85][H:152])([H:153])[C@@:86]3([O:87][H:154])[H:155])([H:156])[H:157])([H:158])[H:159])([H:160])[C@:88]([O:89][H:161])([H:162])[C@:90]2([O:91][H:163])[H:164])[C:55]([H:142])=[C:54]1[H:141]