SMIRKS
[H][O:27][C@:26]1([H:86])[C@@:24]([O:25][H:83])([H:84])[C@:22]([O:23][H:81])([H:82])[C@@:21]([O:20][C@:19]2([H:91])[C@@:17]([O:18][H:78])([H:79])[C@:15]([O:16][H:76])([H:77])[C@@:14]([O:13][C@:12]3([H:96])[C@@:10]([O:11][H:73])([H:74])[C@:8]([O:9][H:71])([H:72])[C@@:7]([O:6][C@:5]4([H:101])[O:4][C@@:3]([C:2]([O:1][H:110])([H:108])[H:109])([H:69])[C@:44]([O:45][H:106])([H:107])[C@:42]([O:43][H:104])([H:105])[C@:40]4([O:41][H:102])[H:103])([H:70])[C@:37]([C:38]([O:39][H:97])([H:98])[H:99])([H:100])[O:36]3)([H:75])[C@:33]([C:34]([O:35][H:92])([H:93])[H:94])([H:95])[O:32]2)([H:80])[C@:29]([C:30]([O:31][H:87])([H:88])[H:89])([H:90])[O:28]1.[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@:50]2([C:51]([O:52][H:112])([H:113])[H:114])[O:49][C@@:48]([C:47]([O:46][H:132])([H:130])[H:131])([H:111])[C@:67]([O:68][H:128])([H:129])[C@@:65]2([O:66][H:126])[H:127])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]>>[O:1]([C:2]([C@@:3]1([H:69])[O:4][C@:5]([O:6][C@@:7]2([H:70])[C@@:8]([O:9][H:71])([H:72])[C@:10]([O:11][H:73])([H:74])[C@:12]([O:13][C@@:14]3([H:75])[C@@:15]([O:16][H:76])([H:77])[C@:17]([O:18][H:78])([H:79])[C@:19]([O:20][C@@:21]4([H:80])[C@@:22]([O:23][H:81])([H:82])[C@:24]([O:25][H:83])([H:84])[C@:26]([O:27][C@:50]5([C:51]([O:52][H:112])([H:113])[H:114])[O:49][C@@:48]([C:47]([O:46][H:132])([H:130])[H:131])([H:111])[C@:67]([O:68][H:128])([H:129])[C@@:65]5([O:66][H:126])[H:127])([H:86])[O:28][C@@:29]4([C:30]([O:31][H:87])([H:88])[H:89])[H:90])([H:91])[O:32][C@@:33]3([C:34]([O:35][H:92])([H:93])[H:94])[H:95])([H:96])[O:36][C@@:37]2([C:38]([O:39][H:97])([H:98])[H:99])[H:100])([H:101])[C@@:40]([O:41][H:102])([H:103])[C@@:42]([O:43][H:104])([H:105])[C@@:44]1([O:45][H:106])[H:107])([H:108])[H:109])[H:110]
Derived Operators
EVODEX.1-F318 - Elemental Balance
| C | -6 |
| O | -6 |
| H | -12 |
EVODEX.1-M52 - Mass Difference
-180.06336000000002
EVODEX.1-E1101 - Reaction Operator E
[#6:6]-[#8:7]-[H].[#8:49]1-[#6@@:48]-[#6@:67](-[#6@@:65](-[#6@:50]-1(-[#6:51])-[#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])(-[#8:66])-[H:127])(-[#8:68])-[H:129]>>[#6:6]-[#8:7]-[#6@@:50]1(-[#6:51])-[#8:49]-[#6@@:48]-[#6@:67](-[#8:68])(-[H:129])-[#6@@:65]-1(-[#8:66])-[H:127]
EVODEX.1-C1248 - Reaction Operator C
([H]-[#8:27].[#6@@:24]-[#6@:22].[#6@@:17]-[#6@:15].[#6@@:10]-[#6@:8].[#6@:44]-[#6@:42]-[#6@:40].[#6@:37].[#6@:33].[#6@:29]).[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@](-[H])(-[#8]-[#6@:50])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H]>>([#8:27]-[#6@:50].[#6@@:8]-[#6@:10].[#6@@:15]-[#6@:17].[#6@@:22]-[#6@:24].[#6@@:29].[#6@@:33].[#6@@:37].[#6@@:40]-[#6@@:42]-[#6@@:44])
EVODEX.1-N1550 - Reaction Operator N
([H]-[#8:27]-[#6@@:26]1-[#6@@:24](-[#8:25])(-[H:84])-[#6@:22](-[#8:23])(-[H:82])-[#6@@:21]-[#6@:29](-[#6:30])(-[H:90])-[#8:28]-1.[#8:18]-[#6@:17]1(-[#6@:19]-[#8:32]-[#6@@:33](-[#6@@:14]-[#6@@:15]-1(-[#8:16])-[H:77])(-[#6:34])-[H:95])-[H:79].[#8:11]-[#6@:10]1(-[#6@:12]-[#8:36]-[#6@@:37](-[#6@@:7]-[#6@@:8]-1(-[#8:9])-[H:72])(-[#6:38])-[H:100])-[H:74].[#8:45]-[#6@@:44](-[#6@@:3])(-[H:107])-[#6@:42](-[#8:43])(-[H:105])-[#6@:40](-[#6@:5])(-[#8:41])-[H:103]).[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@](-[H])(-[#8]-[#6@:50](-[#6:51])(-[#8:49])-[#6@@:65])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H]>>([#8:9]-[#6@:8]1(-[#6@@:7]-[#6@:37](-[#8:36]-[#6@:12]-[#6@@:10]-1(-[#8:11])-[H:74])(-[#6:38])-[H:100])-[H:72].[#8:16]-[#6@:15]1(-[#6@@:14]-[#6@:33](-[#8:32]-[#6@:19]-[#6@@:17]-1(-[#8:18])-[H:79])(-[#6:34])-[H:95])-[H:77].[#8:23]-[#6@:22]1(-[#6@@:21]-[#6@:29](-[#8:28]-[#6@:26](-[#6@@:24]-1(-[#8:25])-[H:84])-[#8:27]-[#6@:50](-[#6:51])(-[#8:49])-[#6@@:65])(-[#6:30])-[H:90])-[H:82].[#8:41]-[#6@:40](-[#6@:5])(-[H:103])-[#6@@:42](-[#8:43])(-[H:105])-[#6@@:44](-[#6@@:3])(-[#8:45])-[H:107])
EVODEX.1-Em495 - Reaction Operator Em
[H]-[#8:7]-[#6:6].[#6]-[#8]-[#6:50](-[#6:51])(-[#8:49])-[#6:65]>>[#6:6]-[#8:7]-[#6:50](-[#6:51])(-[#8:49])-[#6:65]
EVODEX.1-Nm446 - Reaction Operator Nm
[H]-[#8:7]-[#6:6].[#6]-[#8]-[#6:50](-[#6:51])(-[#8:49])-[#6:65]>>[#6:6]-[#8:7]-[#6:50](-[#6:51])(-[#8:49])-[#6:65]
Source Full Reactions
EVODEX.1-R3023
[H][O:27][C@:26]1([H:86])[C@@:24]([O:25][H:83])([H:84])[C@:22]([O:23][H:81])([H:82])[C@@:21]([O:20][C@:19]2([H:91])[C@@:17]([O:18][H:78])([H:79])[C@:15]([O:16][H:76])([H:77])[C@@:14]([O:13][C@:12]3([H:96])[C@@:10]([O:11][H:73])([H:74])[C@:8]([O:9][H:71])([H:72])[C@@:7]([O:6][C@:5]4([H:101])[O:4][C@@:3]([C:2]([O:1][H:110])([H:108])[H:109])([H:69])[C@:44]([O:45][H:106])([H:107])[C@:42]([O:43][H:104])([H:105])[C@:40]4([O:41][H:102])[H:103])([H:70])[C@:37]([C:38]([O:39][H:97])([H:98])[H:99])([H:100])[O:36]3)([H:75])[C@:33]([C:34]([O:35][H:92])([H:93])[H:94])([H:95])[O:32]2)([H:80])[C@:29]([C:30]([O:31][H:87])([H:88])[H:89])([H:90])[O:28]1.[O:46]([C:47]([C@@:48]1([H:111])[O:49][C@@:50]([C:51]([O:52][H:112])([H:113])[H:114])([O:53][C@@:54]2([H:115])[O:55][C@@:56]([C:57]([O:58][H:116])([H:117])[H:118])([H:119])[C@:59]([O:60][H:120])([H:121])[C@@:61]([O:62][H:122])([H:123])[C@:63]2([O:64][H:124])[H:125])[C@:65]([O:66][H:126])([H:127])[C@@:67]1([O:68][H:128])[H:129])([H:130])[H:131])[H:132]>>[O:1]([C:2]([C@@:3]1([H:69])[O:4][C@:5]([O:6][C@@:7]2([H:70])[C@@:8]([O:9][H:71])([H:72])[C@:10]([O:11][H:73])([H:74])[C@:12]([O:13][C@@:14]3([H:75])[C@@:15]([O:16][H:76])([H:77])[C@:17]([O:18][H:78])([H:79])[C@:19]([O:20][C@@:21]4([H:80])[C@@:22]([O:23][H:81])([H:82])[C@:24]([O:25][H:83])([H:84])[C@:26]([O:27][C@:50]5([C:51]([O:52][H:112])([H:113])[H:114])[O:49][C@@:48]([C:47]([O:46][H:132])([H:130])[H:131])([H:111])[C@:67]([O:68][H:128])([H:129])[C@@:65]5([O:66][H:126])[H:127])([H:86])[O:28][C@@:29]4([C:30]([O:31][H:87])([H:88])[H:89])[H:90])([H:91])[O:32][C@@:33]3([C:34]([O:35][H:92])([H:93])[H:94])[H:95])([H:96])[O:36][C@@:37]2([C:38]([O:39][H:97])([H:98])[H:99])[H:100])([H:101])[C@@:40]([O:41][H:102])([H:103])[C@@:42]([O:43][H:104])([H:105])[C@@:44]1([O:45][H:106])[H:107])([H:108])[H:109])[H:110].[H][O:53][C:54]1([H:115])[O:55][C@@:56]([C:57]([O:58][H:116])([H:117])[H:118])([H:119])[C@:59]([O:60][H:120])([H:121])[C@@:61]([O:62][H:122])([H:123])[C@:63]1([O:64][H:124])[H:125]