SMIRKS
[H]C1:C([H]):C([H]):C2:C([H]):C(N([H])[C:5]([C@@:2]([N:1]([H:31])[H:32])([C:3]([O:4][H:19])([H:20])[H:21])[H:30])=[O:6]):C([H]):C([H]):C:2:C:1[H]>>[H]O[C:5]([C@@:2]([N:1]([H:31])[H:32])([C:3]([O:4][H:19])([H:20])[H:21])[H:30])=[O:6]
Derived Operators
EVODEX.1-F477 - Elemental Balance
| O | 1 |
| C | -10 |
| N | -1 |
| H | -7 |
EVODEX.1-M456 - Mass Difference
-125.06301
EVODEX.1-E1291 - Reaction Operator E
[#6:27](-[#6@@:19])(=[#8:28])-[#7](-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2:[#6]:1-[H])-[H]>>[#8](-[#6:27](-[#6@@:19])=[#8:28])-[H]
EVODEX.1-C567 - Reaction Operator C
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[H]):[#6](-[#7](-[H])-[#6:5]):[#6](-[H]):[#6](-[H]):[#6]:2:[#6]:1-[H]>>[H]-[#8]-[#6:5]
EVODEX.1-N720 - Reaction Operator N
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[H]):[#6](-[#7](-[H])-[#6:5](-[#6:4])=[#8:6]):[#6](-[H]):[#6](-[H]):[#6]:2:[#6]:1-[H]>>[H]-[#8]-[#6:5](-[#6:4])=[#8:6]
EVODEX.1-Em3 - Reaction Operator Em
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
EVODEX.1-Nm3 - Reaction Operator Nm
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
Source Full Reactions
EVODEX.1-R5447
[N:1]([C@@:2]([C:3]([O:4][H:19])([H:20])[H:21])([C:5](=[O:6])[N:7]([C:8]1:[C:9]([H:22]):[C:10]([H:23]):[C:11]2:[C:12]([H:24]):[C:13]([H:25]):[C:14]([H:26]):[C:15]([H:27]):[C:16]:2:[C:17]:1[H:28])[H:29])[H:30])([H:31])[H:32].[H][O:18][H:33]>>[N:1]([C@@:2]([C:3]([O:4][H:19])([H:20])[H:21])([C:5](=[O:6])[O:18][H:33])[H:30])([H:31])[H:32].[H][N:7]([C:8]1:[C:9]([H:22]):[C:10]([H:23]):[C:11]2:[C:12]([H:24]):[C:13]([H:25]):[C:14]([H:26]):[C:15]([H:27]):[C:16]:2:[C:17]:1[H:28])[H:29]