SMIRKS
O=C(O[C:10]([C:11]1:[C:12]([H:21]):[C:13]([H:22]):[C:14]([H:23]):[C:15]([H:24]):[C:16]:1[H:25])([H:26])[H:27])[N:6]([C@@:5]([C:4]([C:2]([N:1]([H:33])[H:34])=[O:3])([H:31])[H:32])([C:17](=[O:18])[O:19][H:29])[H:30])[H:28].[H][O:20][H:35]>>[C:10]([C:11]1:[C:12]([H:21]):[C:13]([H:22]):[C:14]([H:23]):[C:15]([H:24]):[C:16]:1[H:25])([O:20][H:35])([H:26])[H:27].[H][N:6]([C@@:5]([C:4]([C:2]([N:1]([H:33])[H:34])=[O:3])([H:31])[H:32])([C:17](=[O:18])[O:19][H:29])[H:30])[H:28]
Derived Operators
EVODEX.1-F55 - Elemental Balance
| O | -2 |
| C | -1 |
EVODEX.1-M14 - Mass Difference
-43.9898
EVODEX.1-E579 - Reaction Operator E
[#6:1]-[#6:2](-[#8]-[#6](=[#8])-[#7:6](-[#6:7])-[H:19])(-[H:20])-[H:21].[#8:13](-[H:25])-[H]>>[#6:1]-[#6:2](-[#8:13]-[H:25])(-[H:20])-[H:21].[#7:6](-[#6:7])(-[H:19])-[H]
EVODEX.1-C704 - Reaction Operator C
[#8]=[#6](-[#8]-[#6:10])-[#7:6].[H]-[#8:20]>>[#6:10]-[#8:20].[H]-[#7:6]
EVODEX.1-N869 - Reaction Operator N
[#8]=[#6](-[#8]-[#6:10](-[#6:11])(-[H:29])-[H:30])-[#7:6](-[#6@@:5])-[H:31].[H]-[#8:20]-[H:40]>>[#6:10](-[#6:11])(-[#8:20]-[H:40])(-[H:29])-[H:30].[H]-[#7:6](-[#6@@:5])-[H:31]
EVODEX.1-Em678 - Reaction Operator Em
[#8]=[#6](-[#8]-[#6:10]-[#6:11])-[#7:6]-[#6:5].[H]-[#8:20]>>[#6:10](-[#6:11])-[#8:20].[H]-[#7:6]-[#6:5]
EVODEX.1-Cm271 - Reaction Operator Cm
[#6](-[#8]-[#6:10])-[#7:6].[H]-[#8:20]>>[#6:10]-[#8:20].[H]-[#7:6]
EVODEX.1-Nm611 - Reaction Operator Nm
[#8]=[#6](-[#8]-[#6:10]-[#6:11])-[#7:6]-[#6:5].[H]-[#8:20]>>[#6:10](-[#6:11])-[#8:20].[H]-[#7:6]-[#6:5]
Source Full Reactions
EVODEX.1-R6449
[N:1]([C:2](=[O:3])[C:4]([C@:5]([N:6]([C:7](=[O:8])[O:9][C:10]([C:11]1:[C:12]([H:21]):[C:13]([H:22]):[C:14]([H:23]):[C:15]([H:24]):[C:16]:1[H:25])([H:26])[H:27])[H:28])([C:17](=[O:18])[O:19][H:29])[H:30])([H:31])[H:32])([H:33])[H:34].[H][O:20][H:35]>>[C:7](=[O:8])=[O:9].[C:10]([C:11]1:[C:12]([H:21]):[C:13]([H:22]):[C:14]([H:23]):[C:15]([H:24]):[C:16]:1[H:25])([O:20][H:35])([H:26])[H:27].[H][N:6]([C@@:5]([C:4]([C:2]([N:1]([H:33])[H:34])=[O:3])([H:31])[H:32])([C:17](=[O:18])[O:19][H:29])[H:30])[H:28]