SMIRKS
[O:2]=[C:3]([O:4][H:31])[C:5]([N:6]([C:7](=[O:8])[C:9]([N:10]([C:11](=[O:12])[C@:13]([C:14]([C:15]1:[C:16]([H:32]):[C:17]([H:33]):[C:18]([H:34]):[C:19]([H:35]):[C:20]:1[H:36])([H:37])[H:38])([N:21]([C:22](=[O:23])[C:24](=[C:25]([C:26]1:[C:27]([H:39]):[C:28]([H:40]):[C:29]([H:41]):[O:30]:1)[H:42])[H:43])[H:44])[H:45])[H:46])([H:47])[H:48])[H:49])([H:50])[H:51]>>[H][N:21]([C@:13]([C:11]([N:10]([C:9]([C:7]([N:6]([C:5]([C:3](=[O:2])[O:4][H:31])([H:50])[H:51])[H:49])=[O:8])([H:47])[H:48])[H:46])=[O:12])([C:14]([C:15]1:[C:16]([H:32]):[C:17]([H:33]):[C:18]([H:34]):[C:19]([H:35]):[C:20]:1[H:36])([H:37])[H:38])[H:45])[H:44].[H]O[C:22](=[O:23])[C:24](=[C:25]([C:26]1:[C:27]([H:39]):[C:28]([H:40]):[C:29]([H:41]):[O:30]:1)[H:42])[H:43]
Derived Operators
EVODEX.1-M2 - Mass Difference
18.010559999999998
EVODEX.1-N727 - Reaction Operator N
[#6:6]-[#6:7](=[#8:8])-[#7:9](-[#6@@:10])-[H:31]>>[H]-[#8]-[#6:7](-[#6:6])=[#8:8].[H]-[#7:9](-[#6@@:10])-[H:31]
EVODEX.1-Em647 - Reaction Operator Em
[#6:5]-[#7:6]-[#6:7](=[#8:8])-[#6:9]=[#6:10]>>[H]-[#8]-[#6:7](=[#8:8])-[#6:9]=[#6:10].[H]-[#7:6]-[#6:5]
EVODEX.1-Nm48 - Reaction Operator Nm
[#6:5]-[#7:6]-[#6:7](=[#8:8])-[#6:9]>>[H]-[#8]-[#6:7](=[#8:8])-[#6:9].[H]-[#7:6]-[#6:5]
Source Full Reactions
EVODEX.1-R5642
[O:2]=[C:3]([O:4][H:31])[C:5]([N:6]([C:7](=[O:8])[C:9]([N:10]([C:11](=[O:12])[C@:13]([C:14]([C:15]1:[C:16]([H:32]):[C:17]([H:33]):[C:18]([H:34]):[C:19]([H:35]):[C:20]:1[H:36])([H:37])[H:38])([N:21]([C:22](=[O:23])[C:24](=[C:25]([C:26]1:[C:27]([H:39]):[C:28]([H:40]):[C:29]([H:41]):[O:30]:1)[H:42])[H:43])[H:44])[H:45])[H:46])([H:47])[H:48])[H:49])([H:50])[H:51].[H][O:1][H:52]>>[H][N:21]([C@:13]([C:11]([N:10]([C:9]([C:7]([N:6]([C:5]([C:3](=[O:2])[O:4][H:31])([H:50])[H:51])[H:49])=[O:8])([H:47])[H:48])[H:46])=[O:12])([C:14]([C:15]1:[C:16]([H:32]):[C:17]([H:33]):[C:18]([H:34]):[C:19]([H:35]):[C:20]:1[H:36])([H:37])[H:38])[H:45])[H:44].[O:1]([C:22](=[O:23])[C:24](=[C:25]([C:26]1:[C:27]([H:39]):[C:28]([H:40]):[C:29]([H:41]):[O:30]:1)[H:42])[H:43])[H:52]