SMIRKS
[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(O[C@@:43]2([H:112])[C@@:34]([O:33][C@@:32]34[C:2](=[C:1]([H:115])[H:116])[C:3]([H:57])([H:58])[C@:4]5([C:5]([H:59])([H:60])[C:6]([H:61])([H:62])[C@@:7]6([H:63])[C@@:8]([C:9]([H:64])([H:65])[H:66])([C:10]([H:67])([H:68])[C:11]([H:69])([H:70])[C:12]([H:71])([H:72])[C@@:13]6([C:14]([H:73])([H:74])[H:75])[C:15](=[O:16])[O:17][C@:18]6([H:76])[O:19][C@@:20]([C:21]([O:22][H:77])([H:78])[H:79])([H:80])[C@:23]([O:24][H:81])([H:82])[C@@:25]([O:26][H:83])([H:84])[C@:27]6([O:28][H:85])[H:86])[C@:29]5([H:87])[C:30]([H:88])([H:89])[C:31]3([H:90])[H:91])[C:55]4([H:113])[H:114])([H:92])[O:35][C@@:36]([C:37]([O:38][H:93])([H:94])[H:95])([H:96])[C@:39]([O:40][H:97])([H:98])[C@@:41]2([O:42][H:99])[H:100])O[C@@]([H])(C([H])([H])[H])[C@]1([H])O[H].[H][O:56][H:117]>>[C:1](=[C:2]1[C:3]([H:57])([H:58])[C@@:4]23[C:5]([H:59])([H:60])[C:6]([H:61])([H:62])[C@@:7]4([H:63])[C@@:8]([C:9]([H:64])([H:65])[H:66])([C:10]([H:67])([H:68])[C:11]([H:69])([H:70])[C:12]([H:71])([H:72])[C@@:13]4([C:14]([H:73])([H:74])[H:75])[C:15](=[O:16])[O:17][C@:18]4([H:76])[O:19][C@@:20]([C:21]([O:22][H:77])([H:78])[H:79])([H:80])[C@:23]([O:24][H:81])([H:82])[C@@:25]([O:26][H:83])([H:84])[C@:27]4([O:28][H:85])[H:86])[C@:29]2([H:87])[C:30]([H:88])([H:89])[C:31]([H:90])([H:91])[C@:32]1([O:33][C@:34]1([H:92])[O:35][C@@:36]([C:37]([O:38][H:93])([H:94])[H:95])([H:96])[C@:39]([O:40][H:97])([H:98])[C@@:41]([O:42][H:99])([H:100])[C@:43]1([O:56][H:117])[H:112])[C:55]3([H:113])[H:114])([H:115])[H:116]
Derived Operators
EVODEX.1-F405 - Elemental Balance
| C | -6 |
| O | -5 |
| H | -12 |
EVODEX.1-M397 - Mass Difference
-164.06846
EVODEX.1-E1210 - Reaction Operator E
[#8](-[#6@@:12](-[#6@:3])(-[#6@@:10])-[H:45])-[#6@]1(-[H])-[#8]-[#6@](-[#6](-[H])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H].[#8:24](-[H:49])-[H]>>[#8:24](-[#6@@:12](-[#6@:3])(-[#6@@:10])-[H:45])-[H:49]
EVODEX.1-C1405 - Reaction Operator C
([H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#8]-[#6@@:43]-[#6@@:34])-[#8]-[#6@@](-[H])(-[#6](-[H])(-[H])-[H])-[#6@]-1(-[H])-[#8]-[H].[#6@@:32].[#6@:4]).[H]-[#8:56]>>([#8:56]-[#6@:43]-[#6@:34].[#6@@:4].[#6@:32])
EVODEX.1-N1787 - Reaction Operator N
[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#8]-[#6@@:43](-[H:112])(-[#6@@:34](-[#8:33]-[#6@@:32]2(-[#6:2]-[#6:3]-[#6@@:4](-[#6:5])(-[#6@:29])-[#6:55]-2)-[#6:31])(-[H:92])-[#8:35])-[#6@@:41])-[#8]-[#6@@](-[H])(-[#6](-[H])(-[H])-[H])-[#6@]-1(-[H])-[#8]-[H].[H]-[#8:56]-[H:117]>>[#6:2]1-[#6:3]-[#6@@:4](-[#6:5])(-[#6@:29])-[#6:55]-[#6@:32]-1(-[#6:31])-[#8:33]-[#6@:34](-[H:92])(-[#8:35])-[#6@@:43](-[#6@@:41])(-[#8:56]-[H:117])-[H:112]
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-R5323
[C:1](=[C:2]1[C:3]([H:57])([H:58])[C@@:4]23[C:5]([H:59])([H:60])[C:6]([H:61])([H:62])[C@@:7]4([H:63])[C@@:8]([C:9]([H:64])([H:65])[H:66])([C:10]([H:67])([H:68])[C:11]([H:69])([H:70])[C:12]([H:71])([H:72])[C@@:13]4([C:14]([H:73])([H:74])[H:75])[C:15](=[O:16])[O:17][C@:18]4([H:76])[O:19][C@@:20]([C:21]([O:22][H:77])([H:78])[H:79])([H:80])[C@:23]([O:24][H:81])([H:82])[C@@:25]([O:26][H:83])([H:84])[C@:27]4([O:28][H:85])[H:86])[C@:29]2([H:87])[C:30]([H:88])([H:89])[C:31]([H:90])([H:91])[C@:32]1([O:33][C@:34]1([H:92])[O:35][C@@:36]([C:37]([O:38][H:93])([H:94])[H:95])([H:96])[C@:39]([O:40][H:97])([H:98])[C@@:41]([O:42][H:99])([H:100])[C@:43]1([O:44][C@:45]1([H:101])[O:46][C@:47]([C:48]([H:102])([H:103])[H:104])([H:105])[C@@:49]([O:50][H:106])([H:107])[C@:51]([O:52][H:108])([H:109])[C@:53]1([O:54][H:110])[H:111])[H:112])[C:55]3([H:113])[H:114])([H:115])[H:116].[H][O:56][H:117]>>[C:1](=[C:2]1[C:3]([H:57])([H:58])[C@@:4]23[C:5]([H:59])([H:60])[C:6]([H:61])([H:62])[C@@:7]4([H:63])[C@@:8]([C:9]([H:64])([H:65])[H:66])([C:10]([H:67])([H:68])[C:11]([H:69])([H:70])[C:12]([H:71])([H:72])[C@@:13]4([C:14]([H:73])([H:74])[H:75])[C:15](=[O:16])[O:17][C@:18]4([H:76])[O:19][C@@:20]([C:21]([O:22][H:77])([H:78])[H:79])([H:80])[C@:23]([O:24][H:81])([H:82])[C@@:25]([O:26][H:83])([H:84])[C@:27]4([O:28][H:85])[H:86])[C@:29]2([H:87])[C:30]([H:88])([H:89])[C:31]([H:90])([H:91])[C@:32]1([O:33][C@:34]1([H:92])[O:35][C@@:36]([C:37]([O:38][H:93])([H:94])[H:95])([H:96])[C@:39]([O:40][H:97])([H:98])[C@@:41]([O:42][H:99])([H:100])[C@:43]1([O:56][H:117])[H:112])[C:55]3([H:113])[H:114])([H:115])[H:116].[H][O:44][C@:45]1([H:101])[O:46][C@:47]([C:48]([H:102])([H:103])[H:104])([H:105])[C@@:49]([O:50][H:106])([H:107])[C@:51]([O:52][H:108])([H:109])[C@:53]1([O:54][H:110])[H:111]