SMIRKS
N#[C:2][C:3]([O:4][H:14])([C:5]1:[C:6]([H:15]):[C:7]([H:16]):[C:8]([Br:9]):[C:10]([H:17]):[C:11]:1[H:18])[H:19].[H][O:12][H]>>[H]O[C:2]([C@:3]([O:4][H:14])([C:5]1:[C:6]([H:15]):[C:7]([H:16]):[C:8]([Br:9]):[C:10]([H:17]):[C:11]:1[H:18])[H:19])=[O:12]
Derived Operators
EVODEX.1-F74 - Elemental Balance
| O | 1 |
| N | -1 |
| H | -1 |
EVODEX.1-M17 - Mass Difference
0.9839699999999996
EVODEX.1-E641 - Reaction Operator E
[#6:2]-[#6:3](-[#8:4])(-[#6:5]#[#7])-[H:10].[#8:7](-[H])-[H]>>[#6:2]-[#6@:3](-[#8:4])(-[#6:5](=[#8:7])-[#8]-[H])-[H:10]
EVODEX.1-C712 - Reaction Operator C
[#7]#[#6:2]-[#6:3].[H]-[#8:12]-[H]>>[H]-[#8]-[#6:2](-[#6@:3])=[#8:12]
EVODEX.1-N877 - Reaction Operator N
[#7]#[#6:2]-[#6:3](-[#8:4])(-[#6:5])-[H:19].[H]-[#8:12]-[H]>>[H]-[#8]-[#6:2](-[#6@:3](-[#8:4])(-[#6:5])-[H:19])=[#8:12]
EVODEX.1-Em131 - Reaction Operator Em
[#7]#[#6:2]-[#6:3].[H]-[#8:12]-[H]>>[H]-[#8]-[#6:2](-[#6:3])=[#8:12]
EVODEX.1-Nm87 - Reaction Operator Nm
[#7]#[#6:4]-[#6:2].[H]-[#8:6]-[H]>>[H]-[#8]-[#6:4](-[#6:2])=[#8:6]
Source Full Reactions
EVODEX.1-R6592
[N:1]#[C:2][C:3]([O:4][H:14])([C:5]1:[C:6]([H:15]):[C:7]([H:16]):[C:8]([Br:9]):[C:10]([H:17]):[C:11]:1[H:18])[H:19].[H][O:12][H].[H][O:13][H:22]>>[C:2]([C@:3]([O:4][H:14])([C:5]1:[C:6]([H:15]):[C:7]([H:16]):[C:8]([Br:9]):[C:10]([H:17]):[C:11]:1[H:18])[H:19])(=[O:12])[O:13][H:22].[H][N:1]([H])[H]