SMIRKS
[H]OC(=O)[C:14]([C:13]([H:20])([H:21])[H:22])=[O:15].[C:1]([C:2](=[O:3])[C:4](=[C:5]([C:6]1:[C:7]([H:23]):[C:8]([H:24]):[C:9]([Cl:10]):[C:11]([H:25]):[C:12]:1[H:26])[H:27])[H:28])([H:29])([H:30])[H:31]>>[H][C:4]([C:2]([C:1]([H:29])([H:30])[H:31])=[O:3])([C@:5]([C:6]1:[C:7]([H:23]):[C:8]([H:24]):[C:9]([Cl:10]):[C:11]([H:25]):[C:12]:1[H:26])([C:14]([C:13]([H:20])([H:21])[H:22])=[O:15])[H:27])[H:28]
Derived Operators
EVODEX.1-F55 - Elemental Balance
| O | -2 |
| C | -1 |
EVODEX.1-M14 - Mass Difference
-43.9898
EVODEX.1-E574 - Reaction Operator E
[#6:1]-[#6:2](=[#8:3])-[#6](=[#8])-[#8]-[H].[#6:12]-[#6:13](=[#6:14](-[#6:15]=[#8:17])-[H:25])-[H:26]>>[#6:1]-[#6:2](=[#8:3])-[#6@:13](-[#6:12])(-[#6:14](-[#6:15]=[#8:17])(-[H:25])-[H])-[H:26]
EVODEX.1-C267 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6:12].[#6:4]=[#6:5]>>[H]-[#6:4]-[#6@:5]-[#6:12]
EVODEX.1-N294 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6:12](-[#6:11])=[#8:13].[#6:2]-[#6:4](=[#6:5](-[#6:6])-[H:24])-[H:25]>>[H]-[#6:4](-[#6:2])(-[#6@:5](-[#6:6])(-[#6:12](-[#6:11])=[#8:13])-[H:24])-[H:25]
EVODEX.1-Em418 - Reaction Operator Em
[#8]-[#6](=[#8])-[#6:12](-[#6:11])=[#8:13].[#6:2](=[#8:3])-[#6:4]=[#6:5]-[#6:6]>>[H]-[#6:4](-[#6:2]=[#8:3])-[#6:5](-[#6:6])-[#6:12](-[#6:11])=[#8:13]
EVODEX.1-Nm378 - Reaction Operator Nm
[#8]-[#6](=[#8])-[#6:12](-[#6:11])=[#8:13].[#6:2]-[#6:4]=[#6:5]-[#6:6]>>[H]-[#6:4](-[#6:2])-[#6:5](-[#6:6])-[#6:12](-[#6:11])=[#8:13]
Source Full Reactions
EVODEX.1-R1891
[H][O:18][C:16]([C:14]([C:13]([H:20])([H:21])[H:22])=[O:15])=[O:17].[C:1]([C:2](=[O:3])[C:4](=[C:5]([C:6]1:[C:7]([H:23]):[C:8]([H:24]):[C:9]([Cl:10]):[C:11]([H:25]):[C:12]:1[H:26])[H:27])[H:28])([H:29])([H:30])[H:31]>>[C:16](=[O:17])=[O:18].[H][C:4]([C:2]([C:1]([H:29])([H:30])[H:31])=[O:3])([C@:5]([C:6]1:[C:7]([H:23]):[C:8]([H:24]):[C:9]([Cl:10]):[C:11]([H:25]):[C:12]:1[H:26])([C:14]([C:13]([H:20])([H:21])[H:22])=[O:15])[H:27])[H:28]