SMIRKS
[H][C:28]([N:27]([C:25]([C@@:17]([N:16]([C:14]([C:13]([N:12]([C:10]([C@@:2]([N:1]([H:70])[H:71])([C:3]([C:4]1:[C:5]([H:46]):[C:6]([H:47]):[C:7]([H:48]):[C:8]([H:49]):[C:9]:1[H:50])([H:51])[H:52])[H:69])=[O:11])[H:68])([H:66])[H:67])=[O:15])[H:65])([C:18]([C:19]1:[C:20]([H:53]):[C:21]([H:54]):[C:22]([H:55]):[C:23]([H:56]):[C:24]:1[H:57])([H:58])[H:59])[H:64])=[O:26])[H:63])([C:29](=[O:30])[O:31][H:60])[H:61].[O:44]=[O:45]>>[H][O:44][C@:28]([N:27]([C:25]([C@@:17]([N:16]([C:14]([C:13]([N:12]([C:10]([C@@:2]([N:1]([H:70])[H:71])([C:3]([C:4]1:[C:5]([H:46]):[C:6]([H:47]):[C:7]([H:48]):[C:8]([H:49]):[C:9]:1[H:50])([H:51])[H:52])[H:69])=[O:11])[H:68])([H:66])[H:67])=[O:15])[H:65])([C:18]([C:19]1:[C:20]([H:53]):[C:21]([H:54]):[C:22]([H:55]):[C:23]([H:56]):[C:24]:1[H:57])([H:58])[H:59])[H:64])=[O:26])[H:63])([C:29](=[O:30])[O:31][H:60])[H:61].[H][O:45][H]
Derived Operators
EVODEX.1-M3 - Mass Difference
2.01566
EVODEX.1-E15 - Reaction Operator E
[#7:8]-[#6:9](-[#6:10])(-[H:34])-[H].[#8:31]=[#8:32]>>[#7:8]-[#6:9](-[#6:10])(-[#8:31]-[H])-[H:34].[#8:32](-[H])-[H]
EVODEX.1-N198 - Reaction Operator N
[H]-[#6:25](-[#7:24])(-[#6:26])-[H:57].[#8:41]=[#8:42]>>[H]-[#8:42]-[#6:25](-[#7:24])(-[#6:26])-[H:57].[H]-[#8:41]-[H]
EVODEX.1-Em280 - Reaction Operator Em
[H]-[#6:25](-[#7:24])-[#6:26].[#8:41]=[#8:42]>>[H]-[#8:42]-[#6:25](-[#7:24])-[#6:26].[H]-[#8:41]-[H]
EVODEX.1-Cm77 - Reaction Operator Cm
[H]-[#6:17].[#8:81]=[#8:82]>>[H]-[#8:81]-[#6:17].[H]-[#8:82]-[H]
EVODEX.1-Nm278 - Reaction Operator Nm
[H]-[#6:25](-[#7:24])-[#6:26].[#8:41]=[#8:42]>>[H]-[#8:42]-[#6:25](-[#7:24])-[#6:26].[H]-[#8:41]-[H]
Source Full Reactions
EVODEX.1-R543
[H][C:28]([N:27]([C:25]([C@@:17]([N:16]([C:14]([C:13]([N:12]([C:10]([C@@:2]([N:1]([H:70])[H:71])([C:3]([C:4]1:[C:5]([H:46]):[C:6]([H:47]):[C:7]([H:48]):[C:8]([H:49]):[C:9]:1[H:50])([H:51])[H:52])[H:69])=[O:11])[H:68])([H:66])[H:67])=[O:15])[H:65])([C:18]([C:19]1:[C:20]([H:53]):[C:21]([H:54]):[C:22]([H:55]):[C:23]([H:56]):[C:24]:1[H:57])([H:58])[H:59])[H:64])=[O:26])[H:63])([C:29](=[O:30])[O:31][H:60])[H:61].[H][O:41][C:40]1=[C:42]([O:43][H])[C:33](=[O:32])[O:34][C@@:35]1([C@@:36]([O:37][H:72])([C:38]([O:39][H:73])([H:74])[H:75])[H:76])[H:77].[O:44]=[O:45]>>[H][O:44][C@:28]([N:27]([C:25]([C@@:17]([N:16]([C:14]([C:13]([N:12]([C:10]([C@@:2]([N:1]([H:70])[H:71])([C:3]([C:4]1:[C:5]([H:46]):[C:6]([H:47]):[C:7]([H:48]):[C:8]([H:49]):[C:9]:1[H:50])([H:51])[H:52])[H:69])=[O:11])[H:68])([H:66])[H:67])=[O:15])[H:65])([C:18]([C:19]1:[C:20]([H:53]):[C:21]([H:54]):[C:22]([H:55]):[C:23]([H:56]):[C:24]:1[H:57])([H:58])[H:59])[H:64])=[O:26])[H:63])([C:29](=[O:30])[O:31][H:60])[H:61].[O:32]=[C:33]1[O:34][C@@:35]([C@@:36]([O:37][H:72])([C:38]([O:39][H:73])([H:74])[H:75])[H:76])([H:77])[C:40](=[O:41])[C:42]1=[O:43].[H][O:45][H]