SMIRKS
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@:7]([C:6]([C:5]([C:4](=[C:2]([C:1]([H:106])([H:107])[H:108])[C:3]([H:47])([H:48])[H:49])[H:105])([H:103])[H:104])([H:101])[H:102])([C:8]([H:50])([H:51])[H:52])[C@@:21]2([H:64])[C:22]([H:65])([H:66])[C:23]([H:67])([H:68])[C@:24]3([C:25]([H:69])([H:70])[H:71])[C@:26]2([H:72])[C@@:27]([O:28][H:73])([H:74])[C:29]([H:75])([H:76])[C@:30]2([H:77])[C@@:31]4([C:32]([H:78])([H:79])[H:80])[C:33]([H:81])([H:82])[C:34]([H:83])([H:84])[C@@:35]([O:36][H:85])([H:86])[C:37]([C:38]([H:87])([H:88])[H:89])([C:39]([H:90])([H:91])[H:92])[C@:40]4([H:93])[C@:41]([O:42][H:94])([H:95])[C:43]([H:96])([H:97])[C@@:44]32[C:45]([H:98])([H:99])[H:100])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H].[H][O:46][H:109]>>[C:1]([C:2]([C:3]([H:47])([H:48])[H:49])=[C:4]([C:5]([C:6]([C@:7]([C:8]([H:50])([H:51])[H:52])([C@@:21]1([H:64])[C:22]([H:65])([H:66])[C:23]([H:67])([H:68])[C@:24]2([C:25]([H:69])([H:70])[H:71])[C@:26]1([H:72])[C@@:27]([O:28][H:73])([H:74])[C:29]([H:75])([H:76])[C@:30]1([H:77])[C@@:31]3([C:32]([H:78])([H:79])[H:80])[C:33]([H:81])([H:82])[C:34]([H:83])([H:84])[C@@:35]([O:36][H:85])([H:86])[C:37]([C:38]([H:87])([H:88])[H:89])([C:39]([H:90])([H:91])[H:92])[C@:40]3([H:93])[C@:41]([O:42][H:94])([H:95])[C:43]([H:96])([H:97])[C@@:44]21[C:45]([H:98])([H:99])[H:100])[O:46][H:109])([H:101])[H:102])([H:103])[H:104])[H:105])([H:106])([H:107])[H:108]
Derived Operators
EVODEX.1-F318 - Elemental Balance
| C | -6 |
| O | -6 |
| H | -12 |
EVODEX.1-M52 - Mass Difference
-180.06336000000002
EVODEX.1-E1099 - Reaction Operator E
[#6:2]-[#6:3](-[#6:4])(-[#6:5])-[#8]-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[H])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H].[#8:23](-[H:52])-[H]>>[#6:2]-[#6:3](-[#6:4])(-[#6:5])-[#8:23]-[H:52]
EVODEX.1-C45 - Reaction Operator C
[H]-[#8]-[#6](-[H])(-[H])-[#6]1(-[H])-[#8]-[#6](-[H])(-[#8]-[#6:20])-[#6](-[H])(-[#8]-[H])-[#6](-[H])(-[#8]-[H])-[#6]-1(-[H])-[#8]-[H].[H]-[#8:50]>>[#6:20]-[#8:50]
EVODEX.1-N687 - Reaction Operator N
[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#8]-[#6@@:3](-[#6:2])(-[#6:4])-[#6:5])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H].[H]-[#8:19]-[H:39]>>[#6:2]-[#6@@:3](-[#6:4])(-[#6:5])-[#8:19]-[H:39]
EVODEX.1-Em638 - Reaction Operator Em
[#6]-[#8]-[#6:3](-[#6:2])(-[#6:4])-[#6:5].[H]-[#8:19]>>[#6:2]-[#6:3](-[#6:4])(-[#6:5])-[#8:19]
EVODEX.1-Nm573 - Reaction Operator Nm
[#6]-[#8]-[#6:3](-[#6:2])(-[#6:4])-[#6:5].[H]-[#8:19]>>[#6:2]-[#6:3](-[#6:4])(-[#6:5])-[#8:19]
Source Full Reactions
EVODEX.1-R5268
[C:1]([C:2]([C:3]([H:47])([H:48])[H:49])=[C:4]([C:5]([C:6]([C@:7]([C:8]([H:50])([H:51])[H:52])([O:9][C@:10]1([H:53])[O:11][C@@:12]([C:13]([O:14][H:54])([H:55])[H:56])([H:57])[C@:15]([O:16][H:58])([H:59])[C@@:17]([O:18][H:60])([H:61])[C@:19]1([O:20][H:62])[H:63])[C@@:21]1([H:64])[C:22]([H:65])([H:66])[C:23]([H:67])([H:68])[C@:24]2([C:25]([H:69])([H:70])[H:71])[C@:26]1([H:72])[C@@:27]([O:28][H:73])([H:74])[C:29]([H:75])([H:76])[C@:30]1([H:77])[C@@:31]3([C:32]([H:78])([H:79])[H:80])[C:33]([H:81])([H:82])[C:34]([H:83])([H:84])[C@@:35]([O:36][H:85])([H:86])[C:37]([C:38]([H:87])([H:88])[H:89])([C:39]([H:90])([H:91])[H:92])[C@:40]3([H:93])[C@:41]([O:42][H:94])([H:95])[C:43]([H:96])([H:97])[C@@:44]21[C:45]([H:98])([H:99])[H:100])([H:101])[H:102])([H:103])[H:104])[H:105])([H:106])([H:107])[H:108].[H][O:46][H:109]>>[C:1]([C:2]([C:3]([H:47])([H:48])[H:49])=[C:4]([C:5]([C:6]([C@:7]([C:8]([H:50])([H:51])[H:52])([C@@:21]1([H:64])[C:22]([H:65])([H:66])[C:23]([H:67])([H:68])[C@:24]2([C:25]([H:69])([H:70])[H:71])[C@:26]1([H:72])[C@@:27]([O:28][H:73])([H:74])[C:29]([H:75])([H:76])[C@:30]1([H:77])[C@@:31]3([C:32]([H:78])([H:79])[H:80])[C:33]([H:81])([H:82])[C:34]([H:83])([H:84])[C@@:35]([O:36][H:85])([H:86])[C:37]([C:38]([H:87])([H:88])[H:89])([C:39]([H:90])([H:91])[H:92])[C@:40]3([H:93])[C@:41]([O:42][H:94])([H:95])[C:43]([H:96])([H:97])[C@@:44]21[C:45]([H:98])([H:99])[H:100])[O:46][H:109])([H:101])[H:102])([H:103])[H:104])[H:105])([H:106])([H:107])[H:108].[H][O:9][C:10]1([H:53])[O:11][C@@:12]([C:13]([O:14][H:54])([H:55])[H:56])([H:57])[C@:15]([O:16][H:58])([H:59])[C@@:17]([O:18][H:60])([H:61])[C@:19]1([O:20][H:62])[H:63]