SMIRKS
[H]C1=C2C([H])([H])[C@@]([H])(O[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:114])([H:115])[H:116])([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])([H:94])[H:95])([H:92])[H:93])([H:90])[H:91])=[O:15])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3([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])[C@]2([H])C1([H])[H].[H][O:44][H:117]>>[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](=[O:15])[O:44][H:117])([H:90])[H:91])([H:92])[H:93])([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]
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-R4788
[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](=[O:15])[O:16][C@@:17]1([H:45])[C:18]([H:46])([H:47])[C:19]([H:48])([H:49])[C@@:20]2([C:21]([H:50])([H:51])[H:52])[C:22](=[C:23]([H:53])[C:24]([H:54])([H:55])[C@@:25]3([H:56])[C@:26]4([H:57])[C:27]([H:58])([H:59])[C:28]([H:60])([H:61])[C@@:29]([C@:30]([C:31]([H:62])([H:63])[H:64])([C:32]([C:33]([C:34]([C:35]([C:36]([H:65])([H:66])[H:67])([C:37]([H:68])([H:69])[H:70])[H:71])([H:72])[H:73])([H:74])[H:75])([H:76])[H:77])[H:78])([H:79])[C@@:38]4([C:39]([H:80])([H:81])[H:82])[C:40]([H:83])([H:84])[C:41]([H:85])([H:86])[C@:42]23[H:87])[C:43]1([H:88])[H:89])([H:90])[H:91])([H:92])[H:93])([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][O:44][H:117]>>[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](=[O:15])[O:44][H:117])([H:90])[H:91])([H:92])[H:93])([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][O:16][C@@:17]1([H:45])[C:18]([H:46])([H:47])[C:19]([H:48])([H:49])[C@@:20]2([C:21]([H:50])([H:51])[H:52])[C:22](=[C:23]([H:53])[C:24]([H:54])([H:55])[C@@:25]3([H:56])[C@:26]4([H:57])[C:27]([H:58])([H:59])[C:28]([H:60])([H:61])[C@@:29]([C@:30]([C:31]([H:62])([H:63])[H:64])([C:32]([C:33]([C:34]([C:35]([C:36]([H:65])([H:66])[H:67])([C:37]([H:68])([H:69])[H:70])[H:71])([H:72])[H:73])([H:74])[H:75])([H:76])[H:77])[H:78])([H:79])[C@@:38]4([C:39]([H:80])([H:81])[H:82])[C:40]([H:83])([H:84])[C:41]([H:85])([H:86])[C@:42]23[H:87])[C:43]1([H:88])[H:89]