SMIRKS
[H][O:11][C:10]1([H:40])[C:9]([H:37])([H:38])[C@:8]2([H:36])[C:7]([H:34])([H:35])[C:6]([O:5][C:3]([C:2](=[C:1]([H:52])[H:53])[C:16]3:[C:17]([H:47]):[C:18]([H:48]):[C:19]([H:49]):[C:20]([H:50]):[C:21]:3[H:51])=[O:4])([H:33])[C:13]([H:42])([H:43])[C@@:12]1([H:41])[N:14]2[C:15]([H:44])([H:45])[H:46]>>[H][C:10]1([H:40])[C:9]([H:37])([H:38])[C@:8]2([H:36])[C:7]([H:34])([H:35])[C:6]([O:5][C:3]([C:2](=[C:1]([H:52])[H:53])[C:16]3:[C:17]([H:47]):[C:18]([H:48]):[C:19]([H:49]):[C:20]([H:50]):[C:21]:3[H:51])=[O:4])([H:33])[C:13]([H:42])([H:43])[C@@:12]1([H:41])[N:14]2[C:15]([H:44])([H:45])[H:46].O=[O:11]
Derived Operators
EVODEX.1-M6 - Mass Difference
15.9949
EVODEX.1-E419 - Reaction Operator E
[#6:23](-[#6@@:15])(-[#8:24]-[H])(-[#6:25])-[H:171]>>[#6:23](-[#6@@:15])(-[#6:25])(-[H:171])-[H].[#8:24]=[#8]
EVODEX.1-N149 - Reaction Operator N
[H]-[#8:4]-[#6:3](-[#6:2])(-[#6:5])-[H:31]>>[H]-[#6:3](-[#6:2])(-[#6:5])-[H:31].[#8]=[#8:4]
EVODEX.1-Em231 - Reaction Operator Em
[H]-[#8:4]-[#6:3](-[#6:2])-[#6:5]>>[H]-[#6:3](-[#6:2])-[#6:5].[#8]=[#8:4]
EVODEX.1-Nm229 - Reaction Operator Nm
[H]-[#8:4]-[#6:3](-[#6:2])-[#6:5]>>[H]-[#6:3](-[#6:2])-[#6:5].[#8]=[#8:4]
Source Full Reactions
EVODEX.1-R345
[H][O:11][C:10]1([H:40])[C:9]([H:37])([H:38])[C@:8]2([H:36])[C:7]([H:34])([H:35])[C:6]([O:5][C:3]([C:2](=[C:1]([H:52])[H:53])[C:16]3:[C:17]([H:47]):[C:18]([H:48]):[C:19]([H:49]):[C:20]([H:50]):[C:21]:3[H:51])=[O:4])([H:33])[C:13]([H:42])([H:43])[C@@:12]1([H:41])[N:14]2[C:15]([H:44])([H:45])[H:46].[H][O:29][C:27]([C:26]([C:25]([C:23](=[O:22])[O:24][H:54])([H:58])[H:59])([H:56])[H:57])=[O:28].[O:30]=[C:31]=[O:32]>>[H][C:10]1([H:40])[C:9]([H:37])([H:38])[C@:8]2([H:36])[C:7]([H:34])([H:35])[C:6]([O:5][C:3]([C:2](=[C:1]([H:52])[H:53])[C:16]3:[C:17]([H:47]):[C:18]([H:48]):[C:19]([H:49]):[C:20]([H:50]):[C:21]:3[H:51])=[O:4])([H:33])[C:13]([H:42])([H:43])[C@@:12]1([H:41])[N:14]2[C:15]([H:44])([H:45])[H:46].[O:11]=[O:29].[H][O:30][C:31]([C:27]([C:26]([C:25]([C:23](=[O:22])[O:24][H:54])([H:58])[H:59])([H:56])[H:57])=[O:28])=[O:32]