SMIRKS
[H]OP(=O)(O[H])OP(=O)(O[H])O[C:4]([C:3](=[C:2]([C:1]([H:96])([H:97])[H:98])[C:14]([C:15]([C:16](=[C:17]([C:18]([H:83])([H:84])[H:85])[C:19]([O:20][C:21]1:[C:22]([H:86]):[C:23]([H:87]):[C:24]([H:88]):[C:25]([F:26]):[C:27]:1[F:28])([H:89])[H:90])[H:91])([H:92])[H:93])([H:94])[H:95])[H:82])([H:80])[H:81]>>[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])S(=O)(=O)C1:C([H]):C([H]):C([H]):C2:C(N(C([H])([H])[H])C([H])([H])[H]):C([H]):C([H]):C([H]):C:1:2)C([H])([H])S[C:4]([C:3](=[C:2]([C:1]([H:96])([H:97])[H:98])[C:14]([C:15]([C:16](=[C:17]([C:18]([H:83])([H:84])[H:85])[C:19]([O:20][C:21]1:[C:22]([H:86]):[C:23]([H:87]):[C:24]([H:88]):[C:25]([F:26]):[C:27]:1[F:28])([H:89])[H:90])[H:91])([H:92])[H:93])([H:94])[H:95])[H:82])([H:80])[H:81])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H]
Derived Operators
EVODEX.1-F422 - Elemental Balance
| P | -2 |
| O | 2 |
| C | 31 |
| S | 2 |
| N | 6 |
| H | 42 |
EVODEX.1-M410 - Mass Difference
532.33386
EVODEX.1-E1231 - Reaction Operator E
[#8]=[#15](-[#8]-[H])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6:58](-[#6:59])(-[H:144])-[H:145]>>[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[#6@](-[#7](-[#6](=[#8])-[#6@@](-[#7](-[#6](=[#8])-[#6@](-[#6](-[#16]-[#6:58](-[#6:59])(-[H:144])-[H:145])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6](-[#7](-[#16](=[#8])(=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#7](-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)-[H])(-[H])-[H])-[H])-[H])-[H])(-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[H])-[H])-[H])(-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#8]-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H])-[H])(-[H])-[H])-[H])(-[H])(-[H])-[H]
EVODEX.1-C410 - Reaction Operator C
[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6:4]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#16](=[#8])(=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#7](-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)-[#6](-[H])(-[H])-[#16]-[#6:4])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#8]-[H]
EVODEX.1-N491 - Reaction Operator N
[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6:4](-[#6:3])(-[H:79])-[H:80]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#16](=[#8])(=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#7](-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)-[#6](-[H])(-[H])-[#16]-[#6:4](-[#6:3])(-[H:79])-[H:80])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#8]-[H]
Source Full Reactions
EVODEX.1-R3404
[C:1]([C:2](=[C:3]([C:4]([O:5][P:6](=[O:7])([O:8][H:77])[O:9][P:10](=[O:11])([O:12][H:78])[O:13][H:79])([H:80])[H:81])[H:82])[C:14]([C:15]([C:16](=[C:17]([C:18]([H:83])([H:84])[H:85])[C:19]([O:20][C:21]1:[C:22]([H:86]):[C:23]([H:87]):[C:24]([H:88]):[C:25]([F:26]):[C:27]:1[F:28])([H:89])[H:90])[H:91])([H:92])[H:93])([H:94])[H:95])([H:96])([H:97])[H:98].[H][S:43][C:42]([C@@:41]([C:39]([N:38]([C@:37]([C:35]([N:34]([C@@:33]([C:32]([C:30]([C:29]([H:142])([H:143])[H:144])([C:31]([H:99])([H:100])[H:101])[H:141])([H:139])[H:140])([C:68](=[O:69])[N:70]([C@@:71]([C:72]([O:73][H:132])([H:133])[H:134])([C:74](=[O:75])[O:76][H:135])[H:136])[H:137])[H:138])[H:131])=[O:36])([C:65]([C:66]([H:123])([H:124])[H:125])([C:67]([H:126])([H:127])[H:128])[H:129])[H:130])[H:122])=[O:40])([N:44]([C:45](=[O:46])[C:47]([N:48]([S:49](=[O:50])(=[O:51])[C:52]1:[C:53]([H:105]):[C:54]([H:106]):[C:55]([H:107]):[C:56]2:[C:57]([N:58]([C:59]([H:108])([H:109])[H:110])[C:60]([H:111])([H:112])[H:113]):[C:61]([H:114]):[C:62]([H:115]):[C:63]([H:116]):[C:64]:1:2)[H:117])([H:118])[H:119])[H:120])[H:121])([H:103])[H:104]>>[C:1]([C:2](=[C:3]([C:4]([S:43][C:42]([C@@:41]([C:39]([N:38]([C@:37]([C:35]([N:34]([C@@:33]([C:32]([C:30]([C:29]([H:142])([H:143])[H:144])([C:31]([H:99])([H:100])[H:101])[H:141])([H:139])[H:140])([C:68](=[O:69])[N:70]([C@@:71]([C:72]([O:73][H:132])([H:133])[H:134])([C:74](=[O:75])[O:76][H:135])[H:136])[H:137])[H:138])[H:131])=[O:36])([C:65]([C:66]([H:123])([H:124])[H:125])([C:67]([H:126])([H:127])[H:128])[H:129])[H:130])[H:122])=[O:40])([N:44]([C:45](=[O:46])[C:47]([N:48]([S:49](=[O:50])(=[O:51])[C:52]1:[C:53]([H:105]):[C:54]([H:106]):[C:55]([H:107]):[C:56]2:[C:57]([N:58]([C:59]([H:108])([H:109])[H:110])[C:60]([H:111])([H:112])[H:113]):[C:61]([H:114]):[C:62]([H:115]):[C:63]([H:116]):[C:64]:1:2)[H:117])([H:118])[H:119])[H:120])[H:121])([H:103])[H:104])([H:80])[H:81])[H:82])[C:14]([C:15]([C:16](=[C:17]([C:18]([H:83])([H:84])[H:85])[C:19]([O:20][C:21]1:[C:22]([H:86]):[C:23]([H:87]):[C:24]([H:88]):[C:25]([F:26]):[C:27]:1[F:28])([H:89])[H:90])[H:91])([H:92])[H:93])([H:94])[H:95])([H:96])([H:97])[H:98].[H][O:5][P:6](=[O:7])([O:8][H:77])[O:9][P:10](=[O:11])([O:12][H:78])[O:13][H:79]