SMIRKS
[H]OC(=O)[C@@]([H])(N([H])[C:8]([C:7]([C:6]([C:5]([C:3](=[O:2])[O:4][H:25])([H:41])[H:42])([H:39])[H:40])([H:37])[H:38])=[O:9])C([H])([H])C1:C([H]):N([H]):C2:C([H]):C([H]):C([H]):C([H]):C:1:2>>[H]O[C:8]([C:7]([C:6]([C:5]([C:3](=[O:2])[O:4][H:25])([H:41])[H:42])([H:39])[H:40])([H:37])[H:38])=[O:9]
Derived Operators
EVODEX.1-F203 - Elemental Balance
| O | -1 |
| C | -11 |
| N | -2 |
| H | -10 |
EVODEX.1-M128 - Mass Difference
-186.0794
EVODEX.1-E906 - Reaction Operator E
[#6:7]-[#6:8](=[#8:9])-[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H]>>[#8](-[#6:8](-[#6:7])=[#8:9])-[H]
EVODEX.1-C569 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:8])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2>>[H]-[#8]-[#6:8]
EVODEX.1-N722 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:8](-[#6:7])=[#8:9])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2>>[H]-[#8]-[#6:8](-[#6:7])=[#8:9]
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-R6515
[O:2]=[C:3]([O:4][H:25])[C:5]([C:6]([C:7]([C:8](=[O:9])[N:10]([C@@:11]([C:12]([C:13]1:[C:14]([H:26]):[N:15]([H:27]):[C:16]2:[C:17]([H:28]):[C:18]([H:29]):[C:19]([H:30]):[C:20]([H:31]):[C:21]:1:2)([H:32])[H:33])([C:22](=[O:23])[O:24][H:34])[H:35])[H:36])([H:37])[H:38])([H:39])[H:40])([H:41])[H:42].[H][O:1][H:43]>>[H][N:10]([C@@:11]([C:12]([C:13]1:[C:14]([H:26]):[N:15]([H:27]):[C:16]2:[C:17]([H:28]):[C:18]([H:29]):[C:19]([H:30]):[C:20]([H:31]):[C:21]:1:2)([H:32])[H:33])([C:22](=[O:23])[O:24][H:34])[H:35])[H:36].[O:1]([C:8]([C:7]([C:6]([C:5]([C:3](=[O:2])[O:4][H:25])([H:41])[H:42])([H:39])[H:40])([H:37])[H:38])=[O:9])[H:43]