SMIRKS
[H]OC(=O)[C@@]([H])(N([H])[C:7]([C@:5]([C@:3]([C:2]([C:1]([H:45])([H:46])[H:47])([H:43])[H:44])([C:4]([H:25])([H:26])[H:27])[H:42])([N:6]([H:28])[H:29])[H:41])=[O:8])C([H])([H])C1:C([H]):N([H]):C2:C([H]):C([H]):C([H]):C([H]):C:1:2>>[H]O[C:7]([C@:5]([C@:3]([C:2]([C:1]([H:45])([H:46])[H:47])([H:43])[H:44])([C:4]([H:25])([H:26])[H:27])[H:42])([N:6]([H:28])[H:29])[H:41])=[O:8]
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-R5461
[C:1]([C:2]([C@:3]([C:4]([H:25])([H:26])[H:27])([C@:5]([N:6]([H:28])[H:29])([C:7](=[O:8])[N:9]([C@@:10]([C:11]([C:12]1:[C:13]([H:30]):[N:14]([H:31]):[C:15]2:[C:16]([H:32]):[C:17]([H:33]):[C:18]([H:34]):[C:19]([H:35]):[C:20]:1:2)([H:36])[H:37])([C:21](=[O:22])[O:23][H:38])[H:39])[H:40])[H:41])[H:42])([H:43])[H:44])([H:45])([H:46])[H:47].[H][O:24][H:48]>>[C:1]([C:2]([C@:3]([C:4]([H:25])([H:26])[H:27])([C@:5]([N:6]([H:28])[H:29])([C:7](=[O:8])[O:24][H:48])[H:41])[H:42])([H:43])[H:44])([H:45])([H:46])[H:47].[H][N:9]([C@@:10]([C:11]([C:12]1:[C:13]([H:30]):[N:14]([H:31]):[C:15]2:[C:16]([H:32]):[C:17]([H:33]):[C:18]([H:34]):[C:19]([H:35]):[C:20]:1:2)([H:36])[H:37])([C:21](=[O:22])[O:23][H:38])[H:39])[H:40]