SMIRKS
[H][C:49]1([O:50][H])[O:48][C@@:47]([C:46]([O:45][H:91])([H:89])[H:90])([H:82])[C@:52]([O:53][H:87])([H:88])[C:51]1([H:85])[H:86]>>[O:45]([C:46]([C@@:47]1([H:82])[O:48][C:49](=[O:50])[C:51]([H:85])([H:86])[C@@:52]1([O:53][H:87])[H:88])([H:89])[H:90])[H:91]
Derived Operators
EVODEX.1-M5 - Mass Difference
-2.01566
EVODEX.1-E44 - Reaction Operator E
[#8:37](-[#6@:36](-[#6@:34])(-[H])-[#8:38])-[H]>>[#6:36](-[#6@:34])(=[#8:37])-[#8:38]
EVODEX.1-N1440 - Reaction Operator N
[H]-[#6:49]1(-[#8:50]-[H])-[#8:48]-[#6@@:47]-[#6@:52](-[#8:53])(-[H:88])-[#6:51]-1>>[#8:48]1-[#6@@:47]-[#6@:52](-[#6:51]-[#6:49]-1=[#8:50])(-[#8:53])-[H:88]
EVODEX.1-Em158 - Reaction Operator Em
[H]-[#6:50](-[#8:51]-[H])(-[#6:48])-[#8:52]>>[#6:48]-[#6:50](=[#8:51])-[#8:52]
EVODEX.1-Nm179 - Reaction Operator Nm
[H]-[#6:50](-[#8:51]-[H])(-[#6:48])-[#8:52]>>[#6:48]-[#6:50](=[#8:51])-[#8:52]
Source Full Reactions
EVODEX.1-R27
[N:1]([C:2](=[O:3])[C:4]1:[C:5]([H:54]):[C:6]([H:55]):[C:7]([H:56]):[N+:8]([C@:9]2([H:57])[O:10][C@@:11]([C:12]([O:13][P:14](=[O:15])([O:16][H:58])[O:17][P:18](=[O:19])([O:20][H:59])[O:21][C:22]([C@@:23]3([H:60])[O:24][C@:25]([N:26]4:[C:27]([H:61]):[N:28]:[C:29]5:[C:30]([N:31]([H:62])[H:63]):[N:32]:[C:33]([H:64]):[N:34]:[C:35]:4:5)([H:65])[C@@:36]([O:37][H:66])([H:67])[C@@:38]3([O:39][H:68])[H:69])([H:70])[H:71])([H:72])[H:73])([H:74])[C@:40]([O:41][H:75])([H:76])[C@:42]2([O:43][H:77])[H:78]):[C:44]:1[H:79])([H:80])[H:81].[H][C:49]1([O:50][H])[O:48][C@@:47]([C:46]([O:45][H:91])([H:89])[H:90])([H:82])[C@:52]([O:53][H:87])([H:88])[C:51]1([H:85])[H:86]>>[HH].[H][C:5]1([H:54])[C:4]([C:2]([N:1]([H:80])[H:81])=[O:3])=[C:44]([H:79])[N:8]([C@:9]2([H:57])[O:10][C@@:11]([C:12]([O:13][P:14](=[O:15])([O:16][H:58])[O:17][P:18](=[O:19])([O:20][H:59])[O:21][C:22]([C@@:23]3([H:60])[O:24][C@:25]([N:26]4:[C:27]([H:61]):[N:28]:[C:29]5:[C:30]([N:31]([H:62])[H:63]):[N:32]:[C:33]([H:64]):[N:34]:[C:35]:4:5)([H:65])[C@@:36]([O:37][H:66])([H:67])[C@@:38]3([O:39][H:68])[H:69])([H:70])[H:71])([H:72])[H:73])([H:74])[C@:40]([O:41][H:75])([H:76])[C@:42]2([O:43][H:77])[H:78])[C:7]([H:56])=[C:6]1[H:55].[O:45]([C:46]([C@@:47]1([H:82])[O:48][C:49](=[O:50])[C:51]([H:85])([H:86])[C@@:52]1([O:53][H:87])[H:88])([H:89])[H:90])[H:91]