SMIRKS
[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:29])[C@:6]([O:7][C:8]2:[C:9]([H:30]):[C:10]([H:31]):[C:11]([N+:12](=[O:13])[O-:14]):[C:15]([H:32]):[C:16]:2[N+:17](=[O:18])[O-:19])([H:33])[O:20][C@@:21]([C:22]([O:23][H:34])([H:35])[H:36])([H:37])[C@:24]([O:25][H:38])([H:39])[C@@:26]1([O:27][H:40])[H:41])[H:42])([H:43])([H:44])[H:45]>>[H]O[C@:6]1([H:33])[C@@:5]([N:4]([C:2]([C:1]([H:43])([H:44])[H:45])=[O:3])[H:42])([H:29])[C@:26]([O:27][H:40])([H:41])[C@@:24]([O:25][H:38])([H:39])[C@:21]([C:22]([O:23][H:34])([H:35])[H:36])([H:37])[O:20]1.[H][O:7][C:8]1:[C:9]([H:30]):[C:10]([H:31]):[C:11]([N+:12](=[O:13])[O-:14]):[C:15]([H:32]):[C:16]:1[N+:17](=[O:18])[O-:19]
Derived Operators
EVODEX.1-M2 - Mass Difference
18.010559999999998
EVODEX.1-E359 - Reaction Operator E
[#6:6](-[#6@@:5])(-[#8:7]-[#6@:8])(-[H:81])-[#8:42]>>[#6:6](-[#6@@:5])(-[#8]-[H])(-[H:81])-[#8:42].[#8:7](-[#6@:8])-[H]
EVODEX.1-C167 - Reaction Operator C
([#8:7]-[#6@:6].[#6@@:21]-[#6@@:24]-[#6@@:26])>>([H]-[#8]-[#6@@:6].[#6@:26]-[#6@:24]-[#6@:21]).[H]-[#8:7]
EVODEX.1-N1126 - Reaction Operator N
[#8:7](-[#6@@:6]1(-[#6@@:5]-[#6@:26](-[#6@:24](-[#6@:21](-[#8:20]-1)(-[#6:22])-[H:48])(-[#8:25])-[H:50])(-[#8:27])-[H:62])-[H:44])-[#6:8]>>[H]-[#8]-[#6@@:6]1(-[H:44])-[#6@@:5]-[#6@:26](-[#8:27])(-[H:62])-[#6@:24](-[#8:25])(-[H:50])-[#6@:21](-[#6:22])(-[H:48])-[#8:20]-1.[H]-[#8:7]-[#6:8]
EVODEX.1-Em39 - Reaction Operator Em
[#6:5]-[#6:6](-[#8:7]-[#6:8])-[#8:20]>>[H]-[#8]-[#6:6](-[#6:5])-[#8:20].[H]-[#8:7]-[#6:8]
EVODEX.1-Nm43 - Reaction Operator Nm
[#6:5]-[#6:6](-[#8:7]-[#6:8])-[#8:20]>>[H]-[#8]-[#6:6](-[#6:5])-[#8:20].[H]-[#8:7]-[#6:8]
Source Full Reactions
EVODEX.1-R5104
[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:29])[C@:6]([O:7][C:8]2:[C:9]([H:30]):[C:10]([H:31]):[C:11]([N+:12](=[O:13])[O-:14]):[C:15]([H:32]):[C:16]:2[N+:17](=[O:18])[O-:19])([H:33])[O:20][C@@:21]([C:22]([O:23][H:34])([H:35])[H:36])([H:37])[C@:24]([O:25][H:38])([H:39])[C@@:26]1([O:27][H:40])[H:41])[H:42])([H:43])([H:44])[H:45].[H][O:28][H:46]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:29])[C@:6]([O:28][H:46])([H:33])[O:20][C@@:21]([C:22]([O:23][H:34])([H:35])[H:36])([H:37])[C@:24]([O:25][H:38])([H:39])[C@@:26]1([O:27][H:40])[H:41])[H:42])([H:43])([H:44])[H:45].[H][O:7][C:8]1:[C:9]([H:30]):[C:10]([H:31]):[C:11]([N+:12](=[O:13])[O-:14]):[C:15]([H:32]):[C:16]:1[N+:17](=[O:18])[O-:19]