SMIRKS
[C:1]([C:2](=[O:3])[C:4]1:[C:5]([H:20]):[C:6]([H:21]):[C:7]([H:22]):[C:8]([H:23]):[C:9]:1[H:24])([H:25])([H:26])[H:27]>>[H]N([H])[C@:2]([H])([C:1]([H:25])([H:26])[H:27])[C:4]1:[C:5]([H:20]):[C:6]([H:21]):[C:7]([H:22]):[C:8]([H:23]):[C:9]:1[H:24].[H]OC(=O)C(C([H])([H])C([H])([H])C(=O)O[H])=[O:3]
Derived Operators
EVODEX.1-F179 - Elemental Balance
| O | 4 |
| C | 5 |
| N | 1 |
| H | 9 |
EVODEX.1-M35 - Mass Difference
147.05317
EVODEX.1-E868 - Reaction Operator E
[#6:6](-[#6@:5])(=[#8:7])-[#6@@:8]>>[#7](-[#6@@:6](-[#6@:5])(-[H])-[#6@@:8])(-[H])-[H].[#8:7]=[#6](-[#6](-[#6](-[#6](=[#8])-[#8]-[H])(-[H])-[H])(-[H])-[H])-[#6](=[#8])-[#8]-[H]
EVODEX.1-C87 - Reaction Operator C
[#6:14]=[#8:15]>>[H]-[#8]-[#6](=[#8])-[#6](-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#8]-[H])=[#8:15].[H]-[#7](-[H])-[#6@:14]-[H]
EVODEX.1-N91 - Reaction Operator N
[#6:12]-[#6:14](=[#8:15])-[#6:16]>>[H]-[#8]-[#6](=[#8])-[#6](-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#8]-[H])=[#8:15].[H]-[#7](-[H])-[#6@:14](-[H])(-[#6:12])-[#6:16]
EVODEX.1-Em149 - Reaction Operator Em
[#6:30]-[#6:32](=[#8:33])-[#6:34]>>[H]-[#7](-[H])-[#6:32](-[H])(-[#6:30])-[#6:34].[#6](=[#8])-[#6](-[#6])=[#8:33]
EVODEX.1-Nm14 - Reaction Operator Nm
[#6:11]-[#6:13](=[#8:14])-[#6:15]>>[#6]-[#6](-[#6])=[#8:14].[H]-[#7](-[H])-[#6:13](-[H])(-[#6:11])-[#6:15]
Source Full Reactions
EVODEX.1-R3754
[C:1]([C:2](=[O:3])[C:4]1:[C:5]([H:20]):[C:6]([H:21]):[C:7]([H:22]):[C:8]([H:23]):[C:9]:1[H:24])([H:25])([H:26])[H:27].[H][C@:11]([N:10]([H:35])[H:36])([C:12]([C:13]([C:14](=[O:15])[O:16][H:28])([H:29])[H:30])([H:31])[H:32])[C:17](=[O:18])[O:19][H:33]>>[H][C@@:2]([C:1]([H:25])([H:26])[H:27])([C:4]1:[C:5]([H:20]):[C:6]([H:21]):[C:7]([H:22]):[C:8]([H:23]):[C:9]:1[H:24])[N:10]([H:35])[H:36].[O:3]=[C:11]([C:12]([C:13]([C:14](=[O:15])[O:16][H:28])([H:29])[H:30])([H:31])[H:32])[C:17](=[O:18])[O:19][H:33]