SMIRKS
[H]C1=C2C([H])([H])[C@@]([H])(O[C:5]([C:4]([C:3]([C:2]([C:1]([H:87])([H:88])[H:89])([H:85])[H:86])([H:83])[H:84])([H:81])[H:82])=[O:6])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:35][H:90]>>[C:1]([C:2]([C:3]([C:4]([C:5](=[O:6])[O:35][H:90])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])([H:87])([H:88])[H:89]
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-R4790
[C:1]([C:2]([C:3]([C:4]([C:5](=[O:6])[O:7][C@@:8]1([H:36])[C:9]([H:37])([H:38])[C:10]([H:39])([H:40])[C@@:11]2([C:12]([H:41])([H:42])[H:43])[C:13](=[C:14]([H:44])[C:15]([H:45])([H:46])[C@@:16]3([H:47])[C@:17]4([H:48])[C:18]([H:49])([H:50])[C:19]([H:51])([H:52])[C@@:20]([C@:21]([C:22]([H:53])([H:54])[H:55])([C:23]([C:24]([C:25]([C:26]([C:27]([H:56])([H:57])[H:58])([C:28]([H:59])([H:60])[H:61])[H:62])([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])[H:69])([H:70])[C@@:29]4([C:30]([H:71])([H:72])[H:73])[C:31]([H:74])([H:75])[C:32]([H:76])([H:77])[C@:33]23[H:78])[C:34]1([H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])([H:87])([H:88])[H:89].[H][O:35][H:90]>>[C:1]([C:2]([C:3]([C:4]([C:5](=[O:6])[O:35][H:90])([H:81])[H:82])([H:83])[H:84])([H:85])[H:86])([H:87])([H:88])[H:89].[H][O:7][C@@:8]1([H:36])[C:9]([H:37])([H:38])[C:10]([H:39])([H:40])[C@@:11]2([C:12]([H:41])([H:42])[H:43])[C:13](=[C:14]([H:44])[C:15]([H:45])([H:46])[C@@:16]3([H:47])[C@:17]4([H:48])[C:18]([H:49])([H:50])[C:19]([H:51])([H:52])[C@@:20]([C@:21]([C:22]([H:53])([H:54])[H:55])([C:23]([C:24]([C:25]([C:26]([C:27]([H:56])([H:57])[H:58])([C:28]([H:59])([H:60])[H:61])[H:62])([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])[H:69])([H:70])[C@@:29]4([C:30]([H:71])([H:72])[H:73])[C:31]([H:74])([H:75])[C:32]([H:76])([H:77])[C@:33]23[H:78])[C:34]1([H:79])[H:80]