SMIRKS
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@:46]2([H:127])[C:45]([H:114])([H:115])[C:44]([H:112])([H:113])[C@:42]3([C:43]([H:109])([H:110])[H:111])[C@@:41]4([H:108])[C:40]([H:106])([H:107])[C@:38]([O:39][H:104])([H:105])[C@:37]5([H:103])[C@:32]([C@@:7]([C:6]([C:5]([C:4](=[C:2]([C:1]([H:147])([H:148])[H:149])[C:3]([H:68])([H:69])[H:70])[H:146])([H:144])[H:145])([H:142])[H:143])([C:8]([H:71])([H:72])[H:73])[O:9][C@:10]6([H:74])[O:11][C@@:12]([C:13]([O:14][C@:15]7([H:75])[O:16][C@@:17]([C:18]([O:19][H:76])([H:77])[H:78])([H:79])[C@:20]([O:21][H:80])([H:81])[C@@:22]([O:23][H:82])([H:83])[C@:24]7([O:25][H:84])[H:85])([H:86])[H:87])([H:88])[C@:26]([O:27][H:89])([H:90])[C@@:28]([O:29][H:91])([H:92])[C@:30]6([O:31][H:93])[H:94])([H:95])[C:33]([H:96])([H:97])[C:34]([H:98])([H:99])[C@@:35]5([C:36]([H:100])([H:101])[H:102])[C@:65]4([C:66]([H:139])([H:140])[H:141])[C:64]([H:137])([H:138])[C:63]([H:135])([H:136])[C@@:62]3([H:134])[C:59]2([C:60]([H:128])([H:129])[H:130])[C:61]([H:131])([H:132])[H:133])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H].[H][O:67][H:150]>>[C:1]([C:2]([C:3]([H:68])([H:69])[H:70])=[C:4]([C:5]([C:6]([C@:7]([C:8]([H:71])([H:72])[H:73])([O:9][C@:10]1([H:74])[O:11][C@@:12]([C:13]([O:14][C@:15]2([H:75])[O:16][C@@:17]([C:18]([O:19][H:76])([H:77])[H:78])([H:79])[C@:20]([O:21][H:80])([H:81])[C@@:22]([O:23][H:82])([H:83])[C@:24]2([O:25][H:84])[H:85])([H:86])[H:87])([H:88])[C@:26]([O:27][H:89])([H:90])[C@@:28]([O:29][H:91])([H:92])[C@:30]1([O:31][H:93])[H:94])[C@@:32]1([H:95])[C:33]([H:96])([H:97])[C:34]([H:98])([H:99])[C@:35]2([C:36]([H:100])([H:101])[H:102])[C@:37]1([H:103])[C@@:38]([O:39][H:104])([H:105])[C:40]([H:106])([H:107])[C@:41]1([H:108])[C@@:42]3([C:43]([H:109])([H:110])[H:111])[C:44]([H:112])([H:113])[C:45]([H:114])([H:115])[C@@:46]([O:67][H:150])([H:127])[C:59]([C:60]([H:128])([H:129])[H:130])([C:61]([H:131])([H:132])[H:133])[C@:62]3([H:134])[C:63]([H:135])([H:136])[C:64]([H:137])([H:138])[C@@:65]21[C:66]([H:139])([H:140])[H:141])([H:142])[H:143])([H:144])[H:145])[H:146])([H:147])([H:148])[H:149]
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-R5263
[C:1]([C:2]([C:3]([H:68])([H:69])[H:70])=[C:4]([C:5]([C:6]([C@:7]([C:8]([H:71])([H:72])[H:73])([O:9][C@:10]1([H:74])[O:11][C@@:12]([C:13]([O:14][C@:15]2([H:75])[O:16][C@@:17]([C:18]([O:19][H:76])([H:77])[H:78])([H:79])[C@:20]([O:21][H:80])([H:81])[C@@:22]([O:23][H:82])([H:83])[C@:24]2([O:25][H:84])[H:85])([H:86])[H:87])([H:88])[C@:26]([O:27][H:89])([H:90])[C@@:28]([O:29][H:91])([H:92])[C@:30]1([O:31][H:93])[H:94])[C@@:32]1([H:95])[C:33]([H:96])([H:97])[C:34]([H:98])([H:99])[C@:35]2([C:36]([H:100])([H:101])[H:102])[C@:37]1([H:103])[C@@:38]([O:39][H:104])([H:105])[C:40]([H:106])([H:107])[C@:41]1([H:108])[C@@:42]3([C:43]([H:109])([H:110])[H:111])[C:44]([H:112])([H:113])[C:45]([H:114])([H:115])[C@@:46]([O:47][C@:48]4([H:116])[O:49][C@@:50]([C:51]([O:52][H:117])([H:118])[H:119])([H:120])[C@:53]([O:54][H:121])([H:122])[C@@:55]([O:56][H:123])([H:124])[C@:57]4([O:58][H:125])[H:126])([H:127])[C:59]([C:60]([H:128])([H:129])[H:130])([C:61]([H:131])([H:132])[H:133])[C@:62]3([H:134])[C:63]([H:135])([H:136])[C:64]([H:137])([H:138])[C@@:65]21[C:66]([H:139])([H:140])[H:141])([H:142])[H:143])([H:144])[H:145])[H:146])([H:147])([H:148])[H:149].[H][O:67][H:150]>>[C:1]([C:2]([C:3]([H:68])([H:69])[H:70])=[C:4]([C:5]([C:6]([C@:7]([C:8]([H:71])([H:72])[H:73])([O:9][C@:10]1([H:74])[O:11][C@@:12]([C:13]([O:14][C@:15]2([H:75])[O:16][C@@:17]([C:18]([O:19][H:76])([H:77])[H:78])([H:79])[C@:20]([O:21][H:80])([H:81])[C@@:22]([O:23][H:82])([H:83])[C@:24]2([O:25][H:84])[H:85])([H:86])[H:87])([H:88])[C@:26]([O:27][H:89])([H:90])[C@@:28]([O:29][H:91])([H:92])[C@:30]1([O:31][H:93])[H:94])[C@@:32]1([H:95])[C:33]([H:96])([H:97])[C:34]([H:98])([H:99])[C@:35]2([C:36]([H:100])([H:101])[H:102])[C@:37]1([H:103])[C@@:38]([O:39][H:104])([H:105])[C:40]([H:106])([H:107])[C@:41]1([H:108])[C@@:42]3([C:43]([H:109])([H:110])[H:111])[C:44]([H:112])([H:113])[C:45]([H:114])([H:115])[C@@:46]([O:67][H:150])([H:127])[C:59]([C:60]([H:128])([H:129])[H:130])([C:61]([H:131])([H:132])[H:133])[C@:62]3([H:134])[C:63]([H:135])([H:136])[C:64]([H:137])([H:138])[C@@:65]21[C:66]([H:139])([H:140])[H:141])([H:142])[H:143])([H:144])[H:145])[H:146])([H:147])([H:148])[H:149].[H][O:47][C:48]1([H:116])[O:49][C@@:50]([C:51]([O:52][H:117])([H:118])[H:119])([H:120])[C@:53]([O:54][H:121])([H:122])[C@@:55]([O:56][H:123])([H:124])[C@:57]1([O:58][H:125])[H:126]