SMIRKS
[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:11]([C:10]([C:9]([C:7]([C:6]([C:5]([C:4]([C:2]([C:1]([H:125])([H:126])[H:127])([C:3]([H:72])([H:73])[H:74])[H:124])([H:122])[H:123])([H:120])[H:121])([H:118])[H:119])([C:8]([H:75])([H:76])[H:77])[H:117])([H:115])[H:116])([H:113])[H:114])=[O:12])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][C@@:66]([C:65]([N+:62]([C:61]([H:141])([H:142])[H:143])([C:63]([H:128])([H:129])[H:130])[C:64]([H:131])([H:132])[H:133])([H:139])[H:140])([O:67][H:134])[C:68]([C:69](=[O:70])[O:71][H:135])([H:136])[H:137]>>[C:1]([C:2]([C:3]([H:72])([H:73])[H:74])([C:4]([C:5]([C:6]([C:7]([C:8]([H:75])([H:76])[H:77])([C:9]([C:10]([C:11](=[O:12])[C@@:66]([C:65]([N+:62]([C:61]([H:141])([H:142])[H:143])([C:63]([H:128])([H:129])[H:130])[C:64]([H:131])([H:132])[H:133])([H:139])[H:140])([O:67][H:134])[C:68]([C:69](=[O:70])[O:71][H:135])([H:136])[H:137])([H:113])[H:114])([H:115])[H:116])[H:117])([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])[H:124])([H:125])([H:126])[H:127]
Derived Operators
EVODEX.1-F49 - Elemental Balance
| P | -3 |
| O | -16 |
| C | -21 |
| S | -1 |
| N | -7 |
| H | -36 |
EVODEX.1-M7 - Mass Difference
-767.1154799999999
EVODEX.1-E548 - Reaction Operator E
[#6:4]-[#6:5](=[#8:6])-[#16]-[#6](-[#6](-[#7](-[#6](=[#8])-[#6](-[#6](-[#7](-[#6](=[#8])-[#6@](-[#8]-[H])(-[#6](-[#6](-[H])(-[H])-[H])(-[#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])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H].[#6:59]-[#6:60](-[#8:61])(-[#6:62])-[H]>>[#6:4]-[#6:5](=[#8:6])-[#6:60](-[#6:59])(-[#8:61])-[#6:62]
EVODEX.1-C115 - Reaction Operator C
[H]-[#6:1].[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]-[#6:30])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[#6:1]-[#6:30]
EVODEX.1-N326 - Reaction Operator N
[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]-[#6:49](=[#8:50])-[#6:51])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#6@@:58](-[#6:57])(-[#8:59])-[#6:60]>>[#6:49](=[#8:50])(-[#6:51])-[#6:58](-[#6:57])(-[#8:59])-[#6:60]
EVODEX.1-Em434 - Reaction Operator Em
[#6]-[#16]-[#6:49](=[#8:50])-[#6:51].[H]-[#6:58](-[#6:57])(-[#8:59])-[#6:60]>>[#6:49](=[#8:50])(-[#6:51])-[#6:58](-[#6:57])(-[#8:59])-[#6:60]
EVODEX.1-Nm388 - Reaction Operator Nm
[#6]-[#16]-[#6:49](=[#8:50])-[#6:51].[H]-[#6:58](-[#6:57])(-[#8:59])-[#6:60]>>[#6:49](=[#8:50])(-[#6:51])-[#6:58](-[#6:57])(-[#8:59])-[#6:60]
Source Full Reactions
EVODEX.1-R2029
[C:1]([C:2]([C:3]([H:72])([H:73])[H:74])([C:4]([C:5]([C:6]([C:7]([C:8]([H:75])([H:76])[H:77])([C:9]([C:10]([C:11](=[O:12])[S:13][C:14]([C:15]([N:16]([C:17](=[O:18])[C:19]([C:20]([N:21]([C:22](=[O:23])[C@:24]([O:25][H:78])([C:26]([C:27]([H:79])([H:80])[H:81])([C:28]([H:82])([H:83])[H:84])[C:29]([O:30][P:31](=[O:32])([O:33][H:85])[O:34][P:35](=[O:36])([O:37][H:86])[O:38][C:39]([C@@:40]1([H:87])[O:41][C@:42]([N:43]2:[C:44]([H:88]):[N:45]:[C:46]3:[C:47]([N:48]([H:89])[H:90]):[N:49]:[C:50]([H:91]):[N:51]:[C:52]:2:3)([H:92])[C@@:53]([O:54][H:93])([H:94])[C@@:55]1([O:56][P:57](=[O:58])([O:59][H:95])[O:60][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:116])[H:117])([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])[H:124])([H:125])([H:126])[H:127].[H][C@@:66]([C:65]([N+:62]([C:61]([H:141])([H:142])[H:143])([C:63]([H:128])([H:129])[H:130])[C:64]([H:131])([H:132])[H:133])([H:139])[H:140])([O:67][H:134])[C:68]([C:69](=[O:70])[O:71][H:135])([H:136])[H:137]>>[C:1]([C:2]([C:3]([H:72])([H:73])[H:74])([C:4]([C:5]([C:6]([C:7]([C:8]([H:75])([H:76])[H:77])([C:9]([C:10]([C:11](=[O:12])[C@@:66]([C:65]([N+:62]([C:61]([H:141])([H:142])[H:143])([C:63]([H:128])([H:129])[H:130])[C:64]([H:131])([H:132])[H:133])([H:139])[H:140])([O:67][H:134])[C:68]([C:69](=[O:70])[O:71][H:135])([H:136])[H:137])([H:113])[H:114])([H:115])[H:116])[H:117])([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])[H:124])([H:125])([H:126])[H:127].[H][S:13][C:14]([C:15]([N:16]([C:17](=[O:18])[C:19]([C:20]([N:21]([C:22](=[O:23])[C@:24]([O:25][H:78])([C:26]([C:27]([H:79])([H:80])[H:81])([C:28]([H:82])([H:83])[H:84])[C:29]([O:30][P:31](=[O:32])([O:33][H:85])[O:34][P:35](=[O:36])([O:37][H:86])[O:38][C:39]([C@@:40]1([H:87])[O:41][C@:42]([N:43]2:[C:44]([H:88]):[N:45]:[C:46]3:[C:47]([N:48]([H:89])[H:90]):[N:49]:[C:50]([H:91]):[N:51]:[C:52]:2:3)([H:92])[C@@:53]([O:54][H:93])([H:94])[C@@:55]1([O:56][P:57](=[O:58])([O:59][H:95])[O:60][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]