SMIRKS
[H]C1:C([H]):C([H]):C(C([H])([H])O[C:6]([C@:4]([C:2]([C:1]([H:31])([H:32])[H:33])([C:3]([H:17])([H:18])[H:19])[H:30])([N:5]([H:20])[H:21])[H:29])=[O:7]):C([H]):C:1[H].[H][O:16][H:34]>>[C:1]([C:2]([C:3]([H:17])([H:18])[H:19])([C@:4]([N:5]([H:20])[H:21])([C:6](=[O:7])[O:16][H:34])[H:29])[H:30])([H:31])([H:32])[H:33]
Derived Operators
EVODEX.1-F77 - Elemental Balance
| O | -1 |
| C | -7 |
| H | -8 |
EVODEX.1-M105 - Mass Difference
-108.05754
EVODEX.1-E644 - Reaction Operator E
[#8:2]=[#6:3](-[#6:4])-[#8]-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H].[#8:1](-[H:31])-[H]>>[#8:1](-[#6:3](=[#8:2])-[#6:4])-[H:31]
EVODEX.1-C506 - Reaction Operator C
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#8]-[#6:3]):[#6](-[H]):[#6]:1-[H].[H]-[#8:1]>>[#8:1]-[#6:3]
EVODEX.1-N625 - Reaction Operator N
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#8]-[#6:3](=[#8:2])-[#6:4]):[#6](-[H]):[#6]:1-[H].[H]-[#8:1]-[H:31]>>[#8:1](-[#6:3](=[#8:2])-[#6:4])-[H:31]
EVODEX.1-Em30 - Reaction Operator Em
[#6]-[#8]-[#6:3](=[#8:2])-[#6:4].[H]-[#8:1]>>[#8:1]-[#6:3](=[#8:2])-[#6:4]
EVODEX.1-Nm30 - Reaction Operator Nm
[#6]-[#8]-[#6:3](=[#8:2])-[#6:4].[H]-[#8:1]>>[#8:1]-[#6:3](=[#8:2])-[#6:4]
Source Full Reactions
EVODEX.1-R4893
[C:1]([C:2]([C:3]([H:17])([H:18])[H:19])([C@:4]([N:5]([H:20])[H:21])([C:6](=[O:7])[O:8][C:9]([C:10]1:[C:11]([H:22]):[C:12]([H:23]):[C:13]([H:24]):[C:14]([H:25]):[C:15]:1[H:26])([H:27])[H:28])[H:29])[H:30])([H:31])([H:32])[H:33].[H][O:16][H:34]>>[C:1]([C:2]([C:3]([H:17])([H:18])[H:19])([C@:4]([N:5]([H:20])[H:21])([C:6](=[O:7])[O:16][H:34])[H:29])[H:30])([H:31])([H:32])[H:33].[H][O:8][C:9]([C:10]1:[C:11]([H:22]):[C:12]([H:23]):[C:13]([H:24]):[C:14]([H:25]):[C:15]:1[H:26])([H:27])[H:28]