SMIRKS
[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)[O:64][C@:65]([C:66]([C:67](=[O:68])[O:69][H:111])([H:112])[H:113])([C:70]([N+:71]([C:72]([H:114])([H:115])[H:116])([C:73]([H:117])([H:118])[H:119])[C:74]([H:120])([H:121])[H:122])([H:123])[H:124])[H:125]>>[H][O:64][C@:65]([C:66]([C:67](=[O:68])[O:69][H:111])([H:112])[H:113])([C:70]([N+:71]([C:72]([H:114])([H:115])[H:116])([C:73]([H:117])([H:118])[H:119])[C:74]([H:120])([H:121])[H:122])([H:123])[H:124])[H:125]
Derived Operators
EVODEX.1-F29 - Elemental Balance
| C | -14 |
| O | -1 |
| H | -26 |
EVODEX.1-M201 - Mass Difference
-210.19848
EVODEX.1-E471 - Reaction Operator E
[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](=[#8])-[#8:16]-[#6:17])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])(-[H])-[H]>>[#8:16](-[#6:17])-[H]
EVODEX.1-C289 - Reaction Operator C
[H]-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#8:16]>>[H]-[#8:16]
EVODEX.1-N328 - Reaction Operator N
[H]-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#8:16]-[#6:17]>>[H]-[#8:16]-[#6:17]
Source Full Reactions
EVODEX.1-R2034
[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:108])([H:109])[H:110])([C:3]([H:75])([H:76])[H:77])[C:4]([O:5][P:6](=[O:7])([O:8][H:78])[O:9][P:10](=[O:11])([O:12][H:79])[O:13][C:14]([C@@:15]1([H:80])[O:16][C@:17]([N:18]2:[C:19]([H:81]):[N:20]:[C:21]3:[C:22]([N:23]([H:82])[H:83]):[N:24]:[C:25]([H:84]):[N:26]:[C:27]:2:3)([H:85])[C@@:28]([O:29][H:86])([H:87])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:88])[O:35][H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([O:37][H:95])[H:107])=[O:39])[H:106])([H:104])[H:105])([H:102])[H:103])=[O:44])[H:101])([H:99])[H:100])([H:97])[H:98].[C:49]([C:50]([C:51]([C:52]([C:53]([C:54]([C:55]([C:56]([C:57]([C:58]([C:59]([C:60]([C:61]([C:62](=[O:63])[O:64][C@:65]([C:66]([C:67](=[O:68])[O:69][H:111])([H:112])[H:113])([C:70]([N+:71]([C:72]([H:114])([H:115])[H:116])([C:73]([H:117])([H:118])[H:119])[C:74]([H:120])([H:121])[H:122])([H:123])[H:124])[H:125])([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])([H:140])[H:141])([H:142])[H:143])([H:144])[H:145])([H:146])[H:147])([H:148])[H:149])([H:150])([H:151])[H:152]>>[C:1]([C:2]([C:3]([H:75])([H:76])[H:77])([C:4]([O:5][P:6](=[O:7])([O:8][H:78])[O:9][P:10](=[O:11])([O:12][H:79])[O:13][C:14]([C@@:15]1([H:80])[O:16][C@:17]([N:18]2:[C:19]([H:81]):[N:20]:[C:21]3:[C:22]([N:23]([H:82])[H:83]):[N:24]:[C:25]([H:84]):[N:26]:[C:27]:2:3)([H:85])[C@@:28]([O:29][H:86])([H:87])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:88])[O:35][H:89])[H:90])([H:91])[H:92])([H:93])[H:94])[C@@:36]([O:37][H:95])([C:38](=[O:39])[N:40]([C:41]([C:42]([C:43](=[O:44])[N:45]([C:46]([C:47]([S:48][C:62]([C:61]([C:60]([C:59]([C:58]([C:57]([C:56]([C:55]([C:54]([C:53]([C:52]([C:51]([C:50]([C:49]([H:150])([H:151])[H:152])([H:148])[H:149])([H:146])[H:147])([H:144])[H:145])([H:142])[H:143])([H:140])[H:141])([H:138])[H:139])([H:136])[H:137])([H:134])[H:135])([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:126])[H:127])=[O:63])([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][O:64][C@:65]([C:66]([C:67](=[O:68])[O:69][H:111])([H:112])[H:113])([C:70]([N+:71]([C:72]([H:114])([H:115])[H:116])([C:73]([H:117])([H:118])[H:119])[C:74]([H:120])([H:121])[H:122])([H:123])[H:124])[H:125]
EVODEX.1-R4844
[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](=[O:15])[O:16][C@:17]([C:18]([C:19](=[O:20])[O:21][H:28])([H:29])[H:30])([C:22]([N+:23]([C:24]([H:31])([H:32])[H:33])([C:25]([H:34])([H:35])[H:36])[C:26]([H:37])([H:38])[H:39])([H:40])[H:41])[H:42])([H:43])[H:44])([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])([H:55])[H:56])([H:57])[H:58])([H:59])[H:60])([H:61])[H:62])([H:63])[H:64])([H:65])[H:66])([H:67])([H:68])[H:69].[H][O:27][H:70]>>[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](=[O:15])[O:27][H:70])([H:43])[H:44])([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])[H:54])([H:55])[H:56])([H:57])[H:58])([H:59])[H:60])([H:61])[H:62])([H:63])[H:64])([H:65])[H:66])([H:67])([H:68])[H:69].[H][O:16][C@:17]([C:18]([C:19](=[O:20])[O:21][H:28])([H:29])[H:30])([C:22]([N+:23]([C:24]([H:31])([H:32])[H:33])([C:25]([H:34])([H:35])[H:36])[C:26]([H:37])([H:38])[H:39])([H:40])[H:41])[H:42]