SMIRKS
[H]OC(=O)[C:2]([C:1]([H:19])([H:20])[H:21])=[O:3].[O:7]=[C:8]([C:9]1:[C:10]([H:22]):[C:11]([H:23]):[C:12]([H:24]):[C:13]([H:25]):[C:14]:1[N+:15](=[O:16])[O-:17])[H:26]>>[H][O:7][C@@:8]([C:2]([C:1]([H:19])([H:20])[H:21])=[O:3])([C:9]1:[C:10]([H:22]):[C:11]([H:23]):[C:12]([H:24]):[C:13]([H:25]):[C:14]:1[N+:15](=[O:16])[O-:17])[H:26]
Derived Operators
EVODEX.1-F55 - Elemental Balance
| O | -2 |
| C | -1 |
EVODEX.1-M14 - Mass Difference
-43.9898
EVODEX.1-E573 - Reaction Operator E
[#6:2]-[#6:3](=[#8:4])-[#6](=[#8])-[#8]-[H].[#6:14]-[#6:15](=[#8:16])-[H:27]>>[#6:2]-[#6:3](=[#8:4])-[#6:15](-[#6:14])(-[#8:16]-[H])-[H:27]
EVODEX.1-C266 - Reaction Operator C
[#8:10]=[#6:11].[H]-[#8]-[#6](=[#8])-[#6:5]>>[H]-[#8:10]-[#6:11]-[#6:5]
EVODEX.1-N293 - Reaction Operator N
[#8:10]=[#6:11](-[#6:12])-[H:23].[H]-[#8]-[#6](=[#8])-[#6:5](-[#6:4])=[#8:6]>>[H]-[#8:10]-[#6:11](-[#6:5](-[#6:4])=[#8:6])(-[#6:12])-[H:23]
EVODEX.1-Em417 - Reaction Operator Em
[#8:10]=[#6:11]-[#6:12].[#8]-[#6](=[#8])-[#6:5](-[#6:4])=[#8:6]>>[H]-[#8:10]-[#6:11](-[#6:5](-[#6:4])=[#8:6])-[#6:12]
EVODEX.1-Nm377 - Reaction Operator Nm
[#8:10]=[#6:11]-[#6:12].[#8]-[#6](=[#8])-[#6:5](-[#6:4])=[#8:6]>>[H]-[#8:10]-[#6:11](-[#6:5](-[#6:4])=[#8:6])-[#6:12]
Source Full Reactions
EVODEX.1-R1908
[H][O:6][C:4]([C:2]([C:1]([H:19])([H:20])[H:21])=[O:3])=[O:5].[O:7]=[C:8]([C:9]1:[C:10]([H:22]):[C:11]([H:23]):[C:12]([H:24]):[C:13]([H:25]):[C:14]:1[N+:15](=[O:16])[O-:17])[H:26]>>[C:4](=[O:5])=[O:6].[H][O:7][C@@:8]([C:2]([C:1]([H:19])([H:20])[H:21])=[O:3])([C:9]1:[C:10]([H:22]):[C:11]([H:23]):[C:12]([H:24]):[C:13]([H:25]):[C:14]:1[N+:15](=[O:16])[O-:17])[H:26]