SMIRKS
[H]O[C@]1([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])O[C@@]([H])(O[C@:34]2([H:98])[C@:31]([C:32]([O:33][H:83])([H:84])[H:85])([H:86])[O:30][C@:6]([O:7][C@@:8]3([H:61])[C@:9]([O:10][H:62])([H:63])[C@:11]([C:12]([O:13][H:64])([H:65])[H:66])([H:67])[O:14][C@:15]([O:16][C@@:17]4([H:68])[C@@:18]([O:19][H:69])([H:70])[C@:20]([O:21][H:71])([H:72])[C@@:22]([O:23][H:73])([H:74])[O:24][C@@:25]4([C:26]([O:27][H:75])([H:76])[H:77])[H:78])([H:79])[C@@:28]3([O:29][H:80])[H:81])([H:82])[C@@:5]([N:4]([C:2]([C:1]([H:112])([H:113])[H:114])=[O:3])[H:111])([H:60])[C@:46]2([O:47][C@:48]2([H:99])[O:49][C@@:50]([C:51]([O:52][H:100])([H:101])[H:102])([H:103])[C@@:53]([O:54][H:104])([H:105])[C@@:55]([O:56][H:106])([H:107])[C@:57]2([O:58][H:108])[H:109])[H:110])[C@@]1([H])O[H].[H][O:59][H:115]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:60])[C@@:6]([O:7][C@@:8]2([H:61])[C@:9]([O:10][H:62])([H:63])[C@:11]([C:12]([O:13][H:64])([H:65])[H:66])([H:67])[O:14][C@:15]([O:16][C@@:17]3([H:68])[C@@:18]([O:19][H:69])([H:70])[C@:20]([O:21][H:71])([H:72])[C@@:22]([O:23][H:73])([H:74])[O:24][C@@:25]3([C:26]([O:27][H:75])([H:76])[H:77])[H:78])([H:79])[C@@:28]2([O:29][H:80])[H:81])([H:82])[O:30][C@@:31]([C:32]([O:33][H:83])([H:84])[H:85])([H:86])[C@:34]([O:59][H:115])([H:98])[C@@:46]1([O:47][C@:48]1([H:99])[O:49][C@@:50]([C:51]([O:52][H:100])([H:101])[H:102])([H:103])[C@@:53]([O:54][H:104])([H:105])[C@@:55]([O:56][H:106])([H:107])[C@:57]1([O:58][H:108])[H:109])[H:110])[H:111])([H:112])([H:113])[H:114]
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-C1119 - Reaction Operator C
([H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#6](-[H])(-[H])-[H])-[#8]-[#6@@](-[H])(-[#8]-[#6@:34](-[#6@:31])-[#6@:46])-[#6@@]-1(-[H])-[#8]-[H].[#6@:6]).[H]-[#8:59]>>([#8:59]-[#6@@:34](-[#6@@:31])-[#6@@:46].[#6@@:6])
EVODEX.1-N1381 - Reaction Operator N
[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#6](-[H])(-[H])-[H])-[#8]-[#6@@](-[H])(-[#8]-[#6@:34]2(-[H:98])-[#6@:31](-[#6:32])(-[H:86])-[#8:30]-[#6@:6](-[#8:7])(-[H:82])-[#6@@:5]-[#6@:46]-2(-[#8:47])-[H:110])-[#6@@]-1(-[H])-[#8]-[H].[H]-[#8:59]-[H:115]>>[#8:7]-[#6@:6]1(-[#6@@:5]-[#6@:46](-[#6@@:34](-[#6@:31](-[#8:30]-1)(-[#6:32])-[H:86])(-[#8:59]-[H:115])-[H:98])(-[#8:47])-[H:110])-[H:82]
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-R5340
[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:60])[C@@:6]([O:7][C@@:8]2([H:61])[C@:9]([O:10][H:62])([H:63])[C@:11]([C:12]([O:13][H:64])([H:65])[H:66])([H:67])[O:14][C@:15]([O:16][C@@:17]3([H:68])[C@@:18]([O:19][H:69])([H:70])[C@:20]([O:21][H:71])([H:72])[C@@:22]([O:23][H:73])([H:74])[O:24][C@@:25]3([C:26]([O:27][H:75])([H:76])[H:77])[H:78])([H:79])[C@@:28]2([O:29][H:80])[H:81])([H:82])[O:30][C@@:31]([C:32]([O:33][H:83])([H:84])[H:85])([H:86])[C@:34]([O:35][C@:36]2([H:87])[O:37][C@:38]([C:39]([H:88])([H:89])[H:90])([H:91])[C@:40]([O:41][H:92])([H:93])[C@:42]([O:43][H:94])([H:95])[C@@:44]2([O:45][H:96])[H:97])([H:98])[C@@:46]1([O:47][C@:48]1([H:99])[O:49][C@@:50]([C:51]([O:52][H:100])([H:101])[H:102])([H:103])[C@@:53]([O:54][H:104])([H:105])[C@@:55]([O:56][H:106])([H:107])[C@:57]1([O:58][H:108])[H:109])[H:110])[H:111])([H:112])([H:113])[H:114].[H][O:59][H:115]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:60])[C@@:6]([O:7][C@@:8]2([H:61])[C@:9]([O:10][H:62])([H:63])[C@:11]([C:12]([O:13][H:64])([H:65])[H:66])([H:67])[O:14][C@:15]([O:16][C@@:17]3([H:68])[C@@:18]([O:19][H:69])([H:70])[C@:20]([O:21][H:71])([H:72])[C@@:22]([O:23][H:73])([H:74])[O:24][C@@:25]3([C:26]([O:27][H:75])([H:76])[H:77])[H:78])([H:79])[C@@:28]2([O:29][H:80])[H:81])([H:82])[O:30][C@@:31]([C:32]([O:33][H:83])([H:84])[H:85])([H:86])[C@:34]([O:59][H:115])([H:98])[C@@:46]1([O:47][C@:48]1([H:99])[O:49][C@@:50]([C:51]([O:52][H:100])([H:101])[H:102])([H:103])[C@@:53]([O:54][H:104])([H:105])[C@@:55]([O:56][H:106])([H:107])[C@:57]1([O:58][H:108])[H:109])[H:110])[H:111])([H:112])([H:113])[H:114].[H][O:35][C@:36]1([H:87])[O:37][C@:38]([C:39]([H:88])([H:89])[H:90])([H:91])[C@:40]([O:41][H:92])([H:93])[C@:42]([O:43][H:94])([H:95])[C@@:44]1([O:45][H:96])[H:97]