SMIRKS
[H]O[C@@]([H])(C([H])([H])[H])[C:10]([C:9]1:[C:8]([H:21]):[C:7]([H:20]):[C:6]([H:19]):[C:5]([O:4][C:2]([C:1]([H:29])([H:30])[H:31])([C:3]([H:16])([H:17])[H:18])[H:28]):[C:15]:1[H:27])=[O:11]>>[H][C:10]([C:9]1:[C:8]([H:21]):[C:7]([H:20]):[C:6]([H:19]):[C:5]([O:4][C:2]([C:1]([H:29])([H:30])[H:31])([C:3]([H:16])([H:17])[H:18])[H:28]):[C:15]:1[H:27])=[O:11]
Derived Operators
EVODEX.1-F78 - Elemental Balance
| C | -2 |
| O | -1 |
| H | -4 |
EVODEX.1-M185 - Mass Difference
-44.02622
EVODEX.1-E149 - Reaction Operator E
[#6:15]-[#6@@:17](-[#8:18]-[H])(-[#6:19](=[#8:20])-[#6:21])-[H:36]>>[#6:15]-[#6:17](=[#8:18])-[H:36].[#6:19](=[#8:20])(-[#6:21])-[H]
EVODEX.1-C1023 - Reaction Operator C
[H]-[#8]-[#6@@](-[H])(-[#6](-[H])(-[H])-[H])-[#6:4]>>[H]-[#6:4]
EVODEX.1-N915 - Reaction Operator N
[H]-[#8]-[#6@@](-[H])(-[#6](-[H])(-[H])-[H])-[#6:4](=[#8:5])-[#6:6]>>[H]-[#6:4](=[#8:5])-[#6:6]
EVODEX.1-Em724 - Reaction Operator Em
[#8]-[#6](-[H])(-[#6])-[#6:4](=[#8:5])-[#6:6]>>[H]-[#6:4](=[#8:5])-[#6:6]
EVODEX.1-Nm653 - Reaction Operator Nm
[#8]-[#6](-[H])(-[#6])-[#6:4](=[#8:5])-[#6:6]>>[H]-[#6:4](=[#8:5])-[#6:6]
Source Full Reactions
EVODEX.1-R6777
[H][O:14][C@:12]([C:10]([C:9]1:[C:8]([H:21]):[C:7]([H:20]):[C:6]([H:19]):[C:5]([O:4][C:2]([C:1]([H:29])([H:30])[H:31])([C:3]([H:16])([H:17])[H:18])[H:28]):[C:15]:1[H:27])=[O:11])([C:13]([H:22])([H:23])[H:24])[H:26]>>[H][C:10]([C:9]1:[C:8]([H:21]):[C:7]([H:20]):[C:6]([H:19]):[C:5]([O:4][C:2]([C:1]([H:29])([H:30])[H:31])([C:3]([H:16])([H:17])[H:18])[H:28]):[C:15]:1[H:27])=[O:11].[C:12]([C:13]([H:22])([H:23])[H:24])(=[O:14])[H:26]