SMIRKS
[H]C1=C2C([H])([H])[C@@]([H])(O[C:20]([C:19]([C:18]([C:17]([C:16]([C:15]([C:14]([C:13]([C:12]([C:11]([C:10](=[C:9]([C:8]([C:7]([C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:130])([H:131])[H:132])([H:128])[H:129])([H:126])[H:127])([H:124])[H:125])([H:122])[H:123])([H:120])[H:121])([H:118])[H:119])([H:116])[H:117])[H:115])[H:114])([H:112])[H:113])([H:110])[H:111])([H:108])[H:109])([H:106])[H:107])([H:104])[H:105])([H:102])[H:103])([H:100])[H:101])([H:98])[H:99])([H:96])[H:97])=[O:21])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])C([H])(C([H])([H])C([H])([H])C3([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C2([H])C1([H])[H].[H][O:50][H:133]>>[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9](=[C:10]([C:11]([C:12]([C:13]([C:14]([C:15]([C:16]([C:17]([C:18]([C:19]([C:20](=[O:21])[O:50][H:133])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])([H:104])[H:105])([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])[H:114])[H:115])([H:116])[H:117])([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])([H:128])[H:129])([H:130])([H:131])[H:132]
Derived Operators
EVODEX.1-F14 - Elemental Balance
| C | -27 |
| O | -1 |
| H | -46 |
EVODEX.1-M192 - Mass Difference
-386.35508
EVODEX.1-E452 - Reaction Operator E
[#6:23]-[#6:24](=[#8:25])-[#8]-[#6@@]1(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@]2(-[#6](-[H])(-[H])-[H])-[#6](=[#6](-[H])-[#6](-[H])(-[H])-[#6@@]3(-[H])-[#6@]4(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[#6@](-[#6](-[H])(-[H])-[H])(-[#6](-[#6](-[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[#6@@]-4(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@]-2-3-[H])-[#6]-1(-[H])-[H].[#8:54](-[H:145])-[H]>>[#6:23]-[#6:24](=[#8:25])-[#8:54]-[H:145]
EVODEX.1-C503 - Reaction Operator C
[H]-[#6]1=[#6]2-[#6](-[H])(-[H])-[#6@@](-[H])(-[#8]-[#6:20])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@]-2(-[#6](-[H])(-[H])-[H])-[#6]2(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@]3(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6]-3(-[H])-[#6@](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6]-2(-[H])-[#6]-1(-[H])-[H].[H]-[#8:50]>>[#6:20]-[#8:50]
EVODEX.1-N620 - Reaction Operator N
[H]-[#6]1=[#6]2-[#6](-[H])(-[H])-[#6@@](-[H])(-[#8]-[#6:20](-[#6:19])=[#8:21])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@]-2(-[#6](-[H])(-[H])-[H])-[#6]2(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@]3(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6]-3(-[H])-[#6@](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6]-2(-[H])-[#6]-1(-[H])-[H].[H]-[#8:50]-[H:133]>>[#6:19]-[#6:20](=[#8:21])-[#8:50]-[H:133]
EVODEX.1-Em30 - Reaction Operator Em
[#6]-[#8]-[#6:3](=[#8:2])-[#6:4].[H]-[#8:1]>>[#8:1]-[#6:3](=[#8:2])-[#6:4]
EVODEX.1-Nm30 - Reaction Operator Nm
[#6]-[#8]-[#6:3](=[#8:2])-[#6:4].[H]-[#8:1]>>[#8:1]-[#6:3](=[#8:2])-[#6:4]
Source Full Reactions
EVODEX.1-R4793
[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9](=[C:10]([C:11]([C:12]([C:13]([C:14]([C:15]([C:16]([C:17]([C:18]([C:19]([C:20](=[O:21])[O:22][C@@:23]1([H:51])[C:24]([H:52])([H:53])[C:25]([H:54])([H:55])[C@@:26]2([C:27]([H:56])([H:57])[H:58])[C:28](=[C:29]([H:59])[C:30]([H:60])([H:61])[C:31]3([H:62])[C:32]4([H:63])[C:33]([H:64])([H:65])[C:34]([H:66])([H:67])[C:35]([C@:36]([C:37]([H:68])([H:69])[H:70])([C:38]([C:39]([C:40]([C:41]([C:42]([H:71])([H:72])[H:73])([C:43]([H:74])([H:75])[H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[H:84])([H:85])[C@@:44]4([C:45]([H:86])([H:87])[H:88])[C:46]([H:89])([H:90])[C:47]([H:91])([H:92])[C:48]23[H:93])[C:49]1([H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])([H:104])[H:105])([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])[H:114])[H:115])([H:116])[H:117])([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])([H:128])[H:129])([H:130])([H:131])[H:132].[H][O:50][H:133]>>[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9](=[C:10]([C:11]([C:12]([C:13]([C:14]([C:15]([C:16]([C:17]([C:18]([C:19]([C:20](=[O:21])[O:50][H:133])([H:96])[H:97])([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])([H:104])[H:105])([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([H:112])[H:113])[H:114])[H:115])([H:116])[H:117])([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])([H:128])[H:129])([H:130])([H:131])[H:132].[H][O:22][C@@:23]1([H:51])[C:24]([H:52])([H:53])[C:25]([H:54])([H:55])[C@@:26]2([C:27]([H:56])([H:57])[H:58])[C:28](=[C:29]([H:59])[C:30]([H:60])([H:61])[C:31]3([H:62])[C:32]4([H:63])[C:33]([H:64])([H:65])[C:34]([H:66])([H:67])[C:35]([C@:36]([C:37]([H:68])([H:69])[H:70])([C:38]([C:39]([C:40]([C:41]([C:42]([H:71])([H:72])[H:73])([C:43]([H:74])([H:75])[H:76])[H:77])([H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[H:84])([H:85])[C@@:44]4([C:45]([H:86])([H:87])[H:88])[C:46]([H:89])([H:90])[C:47]([H:91])([H:92])[C:48]23[H:93])[C:49]1([H:94])[H:95]