SMIRKS
[H]C1:C([H]):C([H]):C2:C(O[C:7]([C@@:5]([N:4]([C:2]([C:1]([H:33])([H:34])[H:35])=[O:3])[H:32])([C:6]([H:21])([H:22])[H:23])[H:31])=[O:8]):C([H]):C([H]):C([H]):C:2:C:1[H].[H][O:20][H:36]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]([C:6]([H:21])([H:22])[H:23])([C:7](=[O:8])[O:20][H:36])[H:31])[H:32])([H:33])([H:34])[H:35]
Derived Operators
EVODEX.1-F183 - Elemental Balance
| C | -10 |
| O | -1 |
| H | -8 |
EVODEX.1-M124 - Mass Difference
-144.05754
EVODEX.1-E878 - Reaction Operator E
[#6:13]-[#6:14](=[#8:15])-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2.[#8:27](-[H:62])-[H]>>[#6:13]-[#6:14](=[#8:15])-[#8:27]-[H:62]
EVODEX.1-C499 - Reaction Operator C
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#8]-[#6:18]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2:[#6]:1-[H].[H]-[#8:31]>>[#6:18]-[#8:31]
EVODEX.1-N615 - Reaction Operator N
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#8]-[#6:18](-[#6:17])=[#8:19]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2:[#6]:1-[H].[H]-[#8:31]-[H:74]>>[#6:17]-[#6:18](=[#8:19])-[#8:31]-[H:74]
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-R4774
[C:1]([C:2](=[O:3])[N:4]([C@@:5]([C:6]([H:21])([H:22])[H:23])([C:7](=[O:8])[O:9][C:10]1:[C:11]([H:24]):[C:12]([H:25]):[C:13]([H:26]):[C:14]2:[C:15]([H:27]):[C:16]([H:28]):[C:17]([H:29]):[C:18]([H:30]):[C:19]:1:2)[H:31])[H:32])([H:33])([H:34])[H:35].[H][O:20][H:36]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]([C:6]([H:21])([H:22])[H:23])([C:7](=[O:8])[O:20][H:36])[H:31])[H:32])([H:33])([H:34])[H:35].[H][O:9][C:10]1:[C:11]([H:24]):[C:12]([H:25]):[C:13]([H:26]):[C:14]2:[C:15]([H:27]):[C:16]([H:28]):[C:17]([H:29]):[C:18]([H:30]):[C:19]:1:2