SMIRKS
[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:32])[C@@:6]([C@:7]([O:8][H:33])([C@:9]([O:10][H:34])([C:11]([O:12][H:35])([H:36])[H:37])[H:38])[H:39])([H:40])[O:13][C@@:14]([O:15][C:16]2:[C:17]([H:41]):[C:18]([H:42]):[C:19]([N+:20](=[O:21])[O-:22]):[C:23]([H:43]):[C:24]:2[H:44])([C:25](=[O:26])[O:27][H:45])[C:28]([H:46])([H:47])[C@@:29]1([O:30][H:48])[H:49])[H:50])([H:51])([H:52])[H:53]>>[H]O[C@:14]1([C:25](=[O:26])[O:27][H:45])[O:13][C@:6]([C@:7]([O:8][H:33])([C@:9]([O:10][H:34])([C:11]([O:12][H:35])([H:36])[H:37])[H:38])[H:39])([H:40])[C@@:5]([N:4]([C:2]([C:1]([H:51])([H:52])[H:53])=[O:3])[H:50])([H:32])[C@:29]([O:30][H:48])([H:49])[C:28]1([H:46])[H:47].[H][O:15][C:16]1:[C:17]([H:41]):[C:18]([H:42]):[C:19]([N+:20](=[O:21])[O-:22]):[C:23]([H:43]):[C:24]:1[H:44]
Derived Operators
EVODEX.1-M2 - Mass Difference
18.010559999999998
EVODEX.1-E388 - Reaction Operator E
[#8:13]-[#6@:14](-[#8:15]-[#6:16])(-[#6:22])-[#6:25]>>[#8:13]-[#6@:14](-[#6:22])(-[#8]-[H])-[#6:25].[#8:15](-[#6:16])-[H]
EVODEX.1-C1004 - Reaction Operator C
([#8:15]-[#6@:14].[#6@@:6].[#6@@:31])>>([H]-[#8]-[#6@:14].[#6@:6].[#6@:31]).[H]-[#8:15]
EVODEX.1-N1251 - Reaction Operator N
[H:42]-[#6@@:6]1(-[#6@@:5]-[#6@:31](-[#6:30]-[#6@@:14](-[#8:13]-1)(-[#8:15]-[#6:16])-[#6:27])(-[#8:32])-[H:58])-[#6@@:7]>>[H]-[#8]-[#6@:14]1(-[#6:27])-[#8:13]-[#6@:6](-[#6@@:7])(-[H:42])-[#6@@:5]-[#6@:31](-[#8:32])(-[H:58])-[#6:30]-1.[H]-[#8:15]-[#6:16]
EVODEX.1-Em632 - Reaction Operator Em
[#8:13]-[#6:14](-[#8:15]-[#6:16])(-[#6:27])-[#6:30]>>[H]-[#8]-[#6:14](-[#6:27])(-[#8:13])-[#6:30].[H]-[#8:15]-[#6:16]
EVODEX.1-Nm567 - Reaction Operator Nm
[#8:13]-[#6:14](-[#8:15]-[#6:16])(-[#6:27])-[#6:30]>>[H]-[#8]-[#6:14](-[#6:27])(-[#8:13])-[#6:30].[H]-[#8:15]-[#6:16]
Source Full Reactions
EVODEX.1-R5250
[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:32])[C@@:6]([C@:7]([O:8][H:33])([C@:9]([O:10][H:34])([C:11]([O:12][H:35])([H:36])[H:37])[H:38])[H:39])([H:40])[O:13][C@@:14]([O:15][C:16]2:[C:17]([H:41]):[C:18]([H:42]):[C:19]([N+:20](=[O:21])[O-:22]):[C:23]([H:43]):[C:24]:2[H:44])([C:25](=[O:26])[O:27][H:45])[C:28]([H:46])([H:47])[C@@:29]1([O:30][H:48])[H:49])[H:50])([H:51])([H:52])[H:53].[H][O:31][H:54]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:32])[C@@:6]([C@:7]([O:8][H:33])([C@:9]([O:10][H:34])([C:11]([O:12][H:35])([H:36])[H:37])[H:38])[H:39])([H:40])[O:13][C@@:14]([C:25](=[O:26])[O:27][H:45])([O:31][H:54])[C:28]([H:46])([H:47])[C@@:29]1([O:30][H:48])[H:49])[H:50])([H:51])([H:52])[H:53].[H][O:15][C:16]1:[C:17]([H:41]):[C:18]([H:42]):[C:19]([N+:20](=[O:21])[O-:22]):[C:23]([H:43]):[C:24]:1[H:44]