SMIRKS
[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)[N:45]([C@@:46]([C:47]([C:48]1:[C:49]([H:119]):[C:50]([H:120]):[C:51]([N+:52](=[O:53])[O-:54]):[C:55]([H:121]):[C:56]:1[H:122])([H:123])[H:124])([C:57](=[O:58])[N:59]([C@@:60]([C:61]([C:62]([C:63]([N:64]([C:65](=[N:66][H:125])[N:67]([H:126])[H:127])[H:128])([H:129])[H:130])([H:131])[H:132])([H:133])[H:134])([C:68](=[O:69])[N:70]([C@@:71]([C:72]([C:73]([C:74]([N:75]([C:76](=[N:77][H:135])[N:78]([H:136])[H:137])[H:138])([H:139])[H:140])([H:141])[H:142])([H:143])[H:144])([C:79](=[O:80])[O:81][H:145])[H:146])[H:147])[H:148])[H:149])[H:150])[H:151])C([H])([H])C1:C([H]):C([H]):C([H]):C([H]):C:1[H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C1([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]>>[H][N:45]([C@@:46]([C:47]([C:48]1:[C:49]([H:119]):[C:50]([H:120]):[C:51]([N+:52](=[O:53])[O-:54]):[C:55]([H:121]):[C:56]:1[H:122])([H:123])[H:124])([C:57](=[O:58])[N:59]([C@@:60]([C:61]([C:62]([C:63]([N:64]([C:65](=[N:66][H:125])[N:67]([H:126])[H:127])[H:128])([H:129])[H:130])([H:131])[H:132])([H:133])[H:134])([C:68](=[O:69])[N:70]([C@@:71]([C:72]([C:73]([C:74]([N:75]([C:76](=[N:77][H:135])[N:78]([H:136])[H:137])[H:138])([H:139])[H:140])([H:141])[H:142])([H:143])[H:144])([C:79](=[O:80])[O:81][H:145])[H:146])[H:147])[H:148])[H:149])[H:150])[H:151]
Derived Operators
EVODEX.1-F508 - Elemental Balance
| O | -7 |
| C | -31 |
| N | -6 |
| H | -46 |
EVODEX.1-M481 - Mass Difference
-614.34308
EVODEX.1-E1326 - Reaction Operator E
[#6](-[#6](-[#6@](-[#6](-[H])(-[H])-[H])(-[#6@](-[#7](-[#6](=[#8])-[#6@]1(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7]-1-[#6](=[#8])-[#6@@](-[#7](-[H])-[H])(-[#6](-[#6](-[#6](-[#6](-[#7](-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#6](-[#6](=[#8])-[#8]-[H])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#6](=[#8])-[#7:45](-[#6@@:46])-[H:151])-[H])-[H])-[H])-[H])-[H])-[H])(-[H])-[H])(-[H])(-[H])-[H]>>[#7:45](-[#6@@:46])(-[H:151])-[H]
EVODEX.1-C628 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:45])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@]1(-[H])-[#7](-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6]-1(-[H])-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H]>>[H]-[#7:45]
EVODEX.1-N783 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:45](-[#6@@:46])-[H:151])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@]1(-[H])-[#7](-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6]-1(-[H])-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H]>>[H]-[#7:45](-[#6@@:46])-[H:151]
Source Full Reactions
EVODEX.1-R5775
[C:1]([C:2]([C@:3]([C:4]([H:83])([H:84])[H:85])([C@:5]([N:6]([C:7](=[O:8])[C@:9]1([H:86])[C:10]([H:87])([H:88])[C:11]([H:89])([H:90])[C:12]([H:91])([H:92])[N:13]1[C:14](=[O:15])[C@@:16]([N:17]([H:93])[H:94])([C:18]([C:19]([C:20]([C:21]([N:22]([H:95])[H:96])([H:97])[H:98])([H:99])[H:100])([H:101])[H:102])([H:103])[H:104])[H:105])[H:106])([C:23](=[O:24])[N:25]([C@@:26]([C:27]([C:28]([C:29](=[O:30])[O:31][H:107])([H:108])[H:109])([H:110])[H:111])([C:32](=[O:33])[N:34]([C@@:35]([C:36]([C:37]1:[C:38]([H:112]):[C:39]([H:113]):[C:40]([H:114]):[C:41]([H:115]):[C:42]:1[H:116])([H:117])[H:118])([C:43](=[O:44])[N:45]([C@@:46]([C:47]([C:48]1:[C:49]([H:119]):[C:50]([H:120]):[C:51]([N+:52](=[O:53])[O-:54]):[C:55]([H:121]):[C:56]:1[H:122])([H:123])[H:124])([C:57](=[O:58])[N:59]([C@@:60]([C:61]([C:62]([C:63]([N:64]([C:65](=[N:66][H:125])[N:67]([H:126])[H:127])[H:128])([H:129])[H:130])([H:131])[H:132])([H:133])[H:134])([C:68](=[O:69])[N:70]([C@@:71]([C:72]([C:73]([C:74]([N:75]([C:76](=[N:77][H:135])[N:78]([H:136])[H:137])[H:138])([H:139])[H:140])([H:141])[H:142])([H:143])[H:144])([C:79](=[O:80])[O:81][H:145])[H:146])[H:147])[H:148])[H:149])[H:150])[H:151])[H:152])[H:153])[H:154])[H:155])[H:156])[H:157])([H:158])[H:159])([H:160])([H:161])[H:162].[H][O:82][H:163]>>[C:1]([C:2]([C@:3]([C:4]([H:83])([H:84])[H:85])([C@:5]([N:6]([C:7](=[O:8])[C@:9]1([H:86])[C:10]([H:87])([H:88])[C:11]([H:89])([H:90])[C:12]([H:91])([H:92])[N:13]1[C:14](=[O:15])[C@@:16]([N:17]([H:93])[H:94])([C:18]([C:19]([C:20]([C:21]([N:22]([H:95])[H:96])([H:97])[H:98])([H:99])[H:100])([H:101])[H:102])([H:103])[H:104])[H:105])[H:106])([C:23](=[O:24])[N:25]([C@@:26]([C:27]([C:28]([C:29](=[O:30])[O:31][H:107])([H:108])[H:109])([H:110])[H:111])([C:32](=[O:33])[N:34]([C@@:35]([C:36]([C:37]1:[C:38]([H:112]):[C:39]([H:113]):[C:40]([H:114]):[C:41]([H:115]):[C:42]:1[H:116])([H:117])[H:118])([C:43](=[O:44])[O:82][H:163])[H:152])[H:153])[H:154])[H:155])[H:156])[H:157])([H:158])[H:159])([H:160])([H:161])[H:162].[H][N:45]([C@@:46]([C:47]([C:48]1:[C:49]([H:119]):[C:50]([H:120]):[C:51]([N+:52](=[O:53])[O-:54]):[C:55]([H:121]):[C:56]:1[H:122])([H:123])[H:124])([C:57](=[O:58])[N:59]([C@@:60]([C:61]([C:62]([C:63]([N:64]([C:65](=[N:66][H:125])[N:67]([H:126])[H:127])[H:128])([H:129])[H:130])([H:131])[H:132])([H:133])[H:134])([C:68](=[O:69])[N:70]([C@@:71]([C:72]([C:73]([C:74]([N:75]([C:76](=[N:77][H:135])[N:78]([H:136])[H:137])[H:138])([H:139])[H:140])([H:141])[H:142])([H:143])[H:144])([C:79](=[O:80])[O:81][H:145])[H:146])[H:147])[H:148])[H:149])[H:150])[H:151]