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: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])[C@@:21]2([H:85])[C:22]([H:86])([H:87])[C:23]([H:88])([H:89])[C@:24]3([C:25]([H:90])([H:91])[H:92])[C@:26]2([H:93])[C@@:27]([O:28][H:94])([H:95])[C:29]([H:96])([H:97])[C@:30]2([H:98])[C@@:31]4([C:32]([H:99])([H:100])[H:101])[C:33]([H:102])([H:103])[C:34]([H:104])([H:105])[C@@:35]([O:36][C@:37]5([H:106])[O:38][C@@:39]([C:40]([O:41][H:107])([H:108])[H:109])([H:110])[C@:42]([O:43][H:111])([H:112])[C@@:44]([O:45][H:113])([H:114])[C@:46]5([O:47][C@:48]5([H:115])[O:49][C@@:50]([C:51]([O:52][H:116])([H:117])[H:118])([H:119])[C@:53]([O:54][H:120])([H:121])[C@@:55]([O:56][H:122])([H:123])[C@:57]5([O:58][H:124])[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]4([H:134])[C:63]([H:135])([H:136])[C:64]([H:137])([H:138])[C@@:65]32[C:66]([H:139])([H:140])[H:141])[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])([C@@:21]1([H:85])[C:22]([H:86])([H:87])[C:23]([H:88])([H:89])[C@:24]2([C:25]([H:90])([H:91])[H:92])[C@:26]1([H:93])[C@@:27]([O:28][H:94])([H:95])[C:29]([H:96])([H:97])[C@:30]1([H:98])[C@@:31]3([C:32]([H:99])([H:100])[H:101])[C:33]([H:102])([H:103])[C:34]([H:104])([H:105])[C@@:35]([O:36][C@:37]4([H:106])[O:38][C@@:39]([C:40]([O:41][H:107])([H:108])[H:109])([H:110])[C@:42]([O:43][H:111])([H:112])[C@@:44]([O:45][H:113])([H:114])[C@:46]4([O:47][C@:48]4([H:115])[O:49][C@@:50]([C:51]([O:52][H:116])([H:117])[H:118])([H:119])[C@:53]([O:54][H:120])([H:121])[C@@:55]([O:56][H:122])([H:123])[C@:57]4([O:58][H:124])[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])[O:67][H:150])([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-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-R5267
[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][H:75])([H:76])[H:77])([H:78])[C@:15]([O:16][H:79])([H:80])[C@@:17]([O:18][H:81])([H:82])[C@:19]1([O:20][H:83])[H:84])[C@@:21]1([H:85])[C:22]([H:86])([H:87])[C:23]([H:88])([H:89])[C@:24]2([C:25]([H:90])([H:91])[H:92])[C@:26]1([H:93])[C@@:27]([O:28][H:94])([H:95])[C:29]([H:96])([H:97])[C@:30]1([H:98])[C@@:31]3([C:32]([H:99])([H:100])[H:101])[C:33]([H:102])([H:103])[C:34]([H:104])([H:105])[C@@:35]([O:36][C@:37]4([H:106])[O:38][C@@:39]([C:40]([O:41][H:107])([H:108])[H:109])([H:110])[C@:42]([O:43][H:111])([H:112])[C@@:44]([O:45][H:113])([H:114])[C@:46]4([O:47][C@:48]4([H:115])[O:49][C@@:50]([C:51]([O:52][H:116])([H:117])[H:118])([H:119])[C@:53]([O:54][H:120])([H:121])[C@@:55]([O:56][H:122])([H:123])[C@:57]4([O:58][H:124])[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])([C@@:21]1([H:85])[C:22]([H:86])([H:87])[C:23]([H:88])([H:89])[C@:24]2([C:25]([H:90])([H:91])[H:92])[C@:26]1([H:93])[C@@:27]([O:28][H:94])([H:95])[C:29]([H:96])([H:97])[C@:30]1([H:98])[C@@:31]3([C:32]([H:99])([H:100])[H:101])[C:33]([H:102])([H:103])[C:34]([H:104])([H:105])[C@@:35]([O:36][C@:37]4([H:106])[O:38][C@@:39]([C:40]([O:41][H:107])([H:108])[H:109])([H:110])[C@:42]([O:43][H:111])([H:112])[C@@:44]([O:45][H:113])([H:114])[C@:46]4([O:47][C@:48]4([H:115])[O:49][C@@:50]([C:51]([O:52][H:116])([H:117])[H:118])([H:119])[C@:53]([O:54][H:120])([H:121])[C@@:55]([O:56][H:122])([H:123])[C@:57]4([O:58][H:124])[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])[O:67][H:150])([H:142])[H:143])([H:144])[H:145])[H:146])([H:147])([H:148])[H:149].[H][O:9][C:10]1([H:74])[O:11][C@@:12]([C:13]([O:14][H:75])([H:76])[H:77])([H:78])[C@:15]([O:16][H:79])([H:80])[C@@:17]([O:18][H:81])([H:82])[C@:19]1([O:20][H:83])[H:84]