SMIRKS
O=C(O[C:10]([C:11]1:[C:12]([H:24]):[C:13]([H:25]):[C:14]([H:26]):[C:15]([H:27]):[C:16]:1[H:28])([H:29])[H:30])[N:6]([C@@:5]([C@:3]([C:2]([C:1]([H:37])([H:38])[H:39])([H:35])[H:36])([C:4]([H:21])([H:22])[H:23])[H:34])([C:17](=[O:18])[O:19][H:32])[H:33])[H:31].[H][O:20][H:40]>>[C:10]([C:11]1:[C:12]([H:24]):[C:13]([H:25]):[C:14]([H:26]):[C:15]([H:27]):[C:16]:1[H:28])([O:20][H:40])([H:29])[H:30].[H][N:6]([C@@:5]([C@:3]([C:2]([C:1]([H:37])([H:38])[H:39])([H:35])[H:36])([C:4]([H:21])([H:22])[H:23])[H:34])([C:17](=[O:18])[O:19][H:32])[H:33])[H:31]
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-R6455
[C:1]([C:2]([C@:3]([C:4]([H:21])([H:22])[H:23])([C@:5]([N:6]([C:7](=[O:8])[O:9][C:10]([C:11]1:[C:12]([H:24]):[C:13]([H:25]):[C:14]([H:26]):[C:15]([H:27]):[C:16]:1[H:28])([H:29])[H:30])[H:31])([C:17](=[O:18])[O:19][H:32])[H:33])[H:34])([H:35])[H:36])([H:37])([H:38])[H:39].[H][O:20][H:40]>>[C:7](=[O:8])=[O:9].[C:10]([C:11]1:[C:12]([H:24]):[C:13]([H:25]):[C:14]([H:26]):[C:15]([H:27]):[C:16]:1[H:28])([O:20][H:40])([H:29])[H:30].[H][N:6]([C@@:5]([C@:3]([C:2]([C:1]([H:37])([H:38])[H:39])([H:35])[H:36])([C:4]([H:21])([H:22])[H:23])[H:34])([C:17](=[O:18])[O:19][H:32])[H:33])[H:31]