SMIRKS
[H][C:21]([N:20]([C:18]([C@:7]([C:6]([S:5][C:4]([C:3]([C:2]([C:1]([H:61])([H:62])[H:63])([H:59])[H:60])([H:57])[H:58])([H:55])[H:56])([H:53])[H:54])([N:8]([C:9](=[O:10])[C:11]([C:12]([C@:13]([N:14]([H:39])[H:40])([C:15](=[O:16])[O:17][H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[H:47])[H:52])=[O:19])[H:51])([C:22](=[O:23])[O:24][H:48])[H:49].[O:37]=[O:38]>>[H][O:37][C:21]([N:20]([C:18]([C@:7]([C:6]([S:5][C:4]([C:3]([C:2]([C:1]([H:61])([H:62])[H:63])([H:59])[H:60])([H:57])[H:58])([H:55])[H:56])([H:53])[H:54])([N:8]([C:9](=[O:10])[C:11]([C:12]([C@:13]([N:14]([H:39])[H:40])([C:15](=[O:16])[O:17][H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[H:47])[H:52])=[O:19])[H:51])([C:22](=[O:23])[O:24][H:48])[H:49].[H][O:38][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-R554
[H][C:21]([N:20]([C:18]([C@:7]([C:6]([S:5][C:4]([C:3]([C:2]([C:1]([H:61])([H:62])[H:63])([H:59])[H:60])([H:57])[H:58])([H:55])[H:56])([H:53])[H:54])([N:8]([C:9](=[O:10])[C:11]([C:12]([C@:13]([N:14]([H:39])[H:40])([C:15](=[O:16])[O:17][H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[H:47])[H:52])=[O:19])[H:51])([C:22](=[O:23])[O:24][H:48])[H:49].[H][O:34][C:33]1=[C:35]([O:36][H])[C:26](=[O:25])[O:27][C@@:28]1([C@@:29]([O:30][H:64])([C:31]([O:32][H:65])([H:66])[H:67])[H:68])[H:69].[O:37]=[O:38]>>[H][O:37][C:21]([N:20]([C:18]([C@:7]([C:6]([S:5][C:4]([C:3]([C:2]([C:1]([H:61])([H:62])[H:63])([H:59])[H:60])([H:57])[H:58])([H:55])[H:56])([H:53])[H:54])([N:8]([C:9](=[O:10])[C:11]([C:12]([C@:13]([N:14]([H:39])[H:40])([C:15](=[O:16])[O:17][H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[H:47])[H:52])=[O:19])[H:51])([C:22](=[O:23])[O:24][H:48])[H:49].[O:25]=[C:26]1[O:27][C@@:28]([C@@:29]([O:30][H:64])([C:31]([O:32][H:65])([H:66])[H:67])[H:68])([H:69])[C:33](=[O:34])[C:35]1=[O:36].[H][O:38][H]