SMIRKS
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@:44]2([H:123])[C:43]([H:110])([H:111])[C:42]([H:108])([H:109])[C@:40]3([C:41]([H:105])([H:106])[H:107])[C@@:39]4([H:104])[C:38]([H:102])([H:103])[C@:36]([O:37][H:100])([H:101])[C@:35]5([H:99])[C@:30]([C@@:7]([C:6]([C:5]([C:4](=[C:2]([C:1]([H:143])([H:144])[H:145])[C:3]([H:66])([H:67])[H:68])[H:142])([H:140])[H:141])([H:138])[H:139])([C:8]([H:69])([H:70])[H:71])[O:9][C@:10]6([H:72])[O:11][C@@:12]([C:13]([O:14][C@:15]7([H:73])[O:16][C@:17]([C:18]([O:19][H:74])([H:75])[H:76])([H:77])[C@@:20]([O:21][H:78])([H:79])[C@:22]7([O:23][H:80])[H:81])([H:82])[H:83])([H:84])[C@:24]([O:25][H:85])([H:86])[C@@:26]([O:27][H:87])([H:88])[C@:28]6([O:29][H:89])[H:90])([H:91])[C:31]([H:92])([H:93])[C:32]([H:94])([H:95])[C@@:33]5([C:34]([H:96])([H:97])[H:98])[C@:63]4([C:64]([H:135])([H:136])[H:137])[C:62]([H:133])([H:134])[C:61]([H:131])([H:132])[C@@:60]3([H:130])[C:57]2([C:58]([H:124])([H:125])[H:126])[C:59]([H:127])([H:128])[H:129])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H].[H][O:65][H:146]>>[C:1]([C:2]([C:3]([H:66])([H:67])[H:68])=[C:4]([C:5]([C:6]([C@:7]([C:8]([H:69])([H:70])[H:71])([O:9][C@:10]1([H:72])[O:11][C@@:12]([C:13]([O:14][C@:15]2([H:73])[O:16][C@:17]([C:18]([O:19][H:74])([H:75])[H:76])([H:77])[C@@:20]([O:21][H:78])([H:79])[C@:22]2([O:23][H:80])[H:81])([H:82])[H:83])([H:84])[C@:24]([O:25][H:85])([H:86])[C@@:26]([O:27][H:87])([H:88])[C@:28]1([O:29][H:89])[H:90])[C@@:30]1([H:91])[C:31]([H:92])([H:93])[C:32]([H:94])([H:95])[C@:33]2([C:34]([H:96])([H:97])[H:98])[C@:35]1([H:99])[C@@:36]([O:37][H:100])([H:101])[C:38]([H:102])([H:103])[C@:39]1([H:104])[C@@:40]3([C:41]([H:105])([H:106])[H:107])[C:42]([H:108])([H:109])[C:43]([H:110])([H:111])[C@@:44]([O:65][H:146])([H:123])[C:57]([C:58]([H:124])([H:125])[H:126])([C:59]([H:127])([H:128])[H:129])[C@:60]3([H:130])[C:61]([H:131])([H:132])[C:62]([H:133])([H:134])[C@@:63]21[C:64]([H:135])([H:136])[H:137])([H:138])[H:139])([H:140])[H:141])[H:142])([H:143])([H:144])[H:145]
Derived Operators
EVODEX.1-F318 - Elemental Balance
| C | -6 |
| O | -6 |
| H | -12 |
EVODEX.1-M52 - Mass Difference
-180.06336000000002
EVODEX.1-E1096 - Reaction Operator E
[#8](-[#6@@:29](-[#6@@:26])(-[H:81])-[#6@@:42])-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[H])(-[H])-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H].[#8:64](-[H:160])-[H]>>[#8:64](-[#6@:29](-[#6@@:26])(-[H:81])-[#6@@:42])-[H:160]
EVODEX.1-C1117 - Reaction Operator C
([H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#8]-[#6@@:44])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H].[#6@:40](-[#6@@:39])-[#6@@:60].[#6@:36].[#6@:30]-[#6@@:7].[#6@@:33]).[H]-[#8:65]>>([#8:65]-[#6@@:44].[#6@:7]-[#6@@:30].[#6@:33].[#6@@:36].[#6@:39]-[#6@@:40]-[#6@:60])
EVODEX.1-N1380 - Reaction Operator N
[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#8]-[#6@@:44]2(-[H:123])-[#6:43]-[#6:42]-[#6@:40](-[#6:41])(-[#6@@:39]3(-[H:104])-[#6:38]-[#6@:36](-[#8:37])(-[H:101])-[#6@@:35]4-[#6@:30](-[#6@@:7](-[#6:6])(-[#6:8])-[#8:9])(-[H:91])-[#6:31]-[#6:32]-[#6@@:33]-4(-[#6:34])-[#6@:63]-3)-[#6@:60](-[#6:61])(-[H:130])-[#6:57]-2)-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H].[H]-[#8:65]-[H:146]>>[#6:6]-[#6@:7](-[#6:8])(-[#8:9])-[#6@@:30]1(-[H:91])-[#6:31]-[#6:32]-[#6@:33]2(-[#6:34])-[#6@@:35]-1-[#6@@:36](-[#8:37])(-[H:101])-[#6:38]-[#6@:39](-[H:104])(-[#6@@:40]1(-[#6:41])-[#6:42]-[#6:43]-[#6@@:44](-[#8:65]-[H:146])(-[H:123])-[#6:57]-[#6@:60]-1(-[H:130])-[#6:61])-[#6@:63]-2
EVODEX.1-Em68 - Reaction Operator Em
[#6]-[#8]-[#6:19](-[#6:10])-[#6:17].[H]-[#8:38]>>[#6:10]-[#6:19](-[#6:17])-[#8:38]
EVODEX.1-Nm82 - Reaction Operator Nm
[#6]-[#8]-[#6:19](-[#6:10])-[#6:17].[H]-[#8:38]>>[#6:10]-[#6:19](-[#6:17])-[#8:38]
Source Full Reactions
EVODEX.1-R5264
[C:1]([C:2]([C:3]([H:66])([H:67])[H:68])=[C:4]([C:5]([C:6]([C@:7]([C:8]([H:69])([H:70])[H:71])([O:9][C@:10]1([H:72])[O:11][C@@:12]([C:13]([O:14][C@:15]2([H:73])[O:16][C@:17]([C:18]([O:19][H:74])([H:75])[H:76])([H:77])[C@@:20]([O:21][H:78])([H:79])[C@:22]2([O:23][H:80])[H:81])([H:82])[H:83])([H:84])[C@:24]([O:25][H:85])([H:86])[C@@:26]([O:27][H:87])([H:88])[C@:28]1([O:29][H:89])[H:90])[C@@:30]1([H:91])[C:31]([H:92])([H:93])[C:32]([H:94])([H:95])[C@:33]2([C:34]([H:96])([H:97])[H:98])[C@:35]1([H:99])[C@@:36]([O:37][H:100])([H:101])[C:38]([H:102])([H:103])[C@:39]1([H:104])[C@@:40]3([C:41]([H:105])([H:106])[H:107])[C:42]([H:108])([H:109])[C:43]([H:110])([H:111])[C@@:44]([O:45][C@:46]4([H:112])[O:47][C@@:48]([C:49]([O:50][H:113])([H:114])[H:115])([H:116])[C@:51]([O:52][H:117])([H:118])[C@@:53]([O:54][H:119])([H:120])[C@:55]4([O:56][H:121])[H:122])([H:123])[C:57]([C:58]([H:124])([H:125])[H:126])([C:59]([H:127])([H:128])[H:129])[C@:60]3([H:130])[C:61]([H:131])([H:132])[C:62]([H:133])([H:134])[C@@:63]21[C:64]([H:135])([H:136])[H:137])([H:138])[H:139])([H:140])[H:141])[H:142])([H:143])([H:144])[H:145].[H][O:65][H:146]>>[C:1]([C:2]([C:3]([H:66])([H:67])[H:68])=[C:4]([C:5]([C:6]([C@:7]([C:8]([H:69])([H:70])[H:71])([O:9][C@:10]1([H:72])[O:11][C@@:12]([C:13]([O:14][C@:15]2([H:73])[O:16][C@:17]([C:18]([O:19][H:74])([H:75])[H:76])([H:77])[C@@:20]([O:21][H:78])([H:79])[C@:22]2([O:23][H:80])[H:81])([H:82])[H:83])([H:84])[C@:24]([O:25][H:85])([H:86])[C@@:26]([O:27][H:87])([H:88])[C@:28]1([O:29][H:89])[H:90])[C@@:30]1([H:91])[C:31]([H:92])([H:93])[C:32]([H:94])([H:95])[C@:33]2([C:34]([H:96])([H:97])[H:98])[C@:35]1([H:99])[C@@:36]([O:37][H:100])([H:101])[C:38]([H:102])([H:103])[C@:39]1([H:104])[C@@:40]3([C:41]([H:105])([H:106])[H:107])[C:42]([H:108])([H:109])[C:43]([H:110])([H:111])[C@@:44]([O:65][H:146])([H:123])[C:57]([C:58]([H:124])([H:125])[H:126])([C:59]([H:127])([H:128])[H:129])[C@:60]3([H:130])[C:61]([H:131])([H:132])[C:62]([H:133])([H:134])[C@@:63]21[C:64]([H:135])([H:136])[H:137])([H:138])[H:139])([H:140])[H:141])[H:142])([H:143])([H:144])[H:145].[H][O:45][C:46]1([H:112])[O:47][C@@:48]([C:49]([O:50][H:113])([H:114])[H:115])([H:116])[C@:51]([O:52][H:117])([H:118])[C@@:53]([O:54][H:119])([H:120])[C@:55]1([O:56][H:121])[H:122]