SMIRKS
[O:11]=[C:12]([O:13][H:34])[C:14](=[O:15])[C:16]([S:17][C:18]1:[C:19]([H:35]):[C:20]([H:36]):[C:21]([Br:22]):[C:23]([H:37]):[C:24]:1[H:38])([H:39])[H:40]>>[H]OC(=O)C(C([H])([H])C([H])([H])C(=O)O[H])=[O:15].[H]N([H])[C@:14]([H])([C:12](=[O:11])[O:13][H:34])[C:16]([S:17][C:18]1:[C:19]([H:35]):[C:20]([H:36]):[C:21]([Br:22]):[C:23]([H:37]):[C:24]:1[H:38])([H:39])[H:40]
Derived Operators
EVODEX.1-F179 - Elemental Balance
| O | 4 |
| C | 5 |
| N | 1 |
| H | 9 |
EVODEX.1-M35 - Mass Difference
147.05317
EVODEX.1-C87 - Reaction Operator C
[#6:14]=[#8:15]>>[H]-[#8]-[#6](=[#8])-[#6](-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#8]-[H])=[#8:15].[H]-[#7](-[H])-[#6@:14]-[H]
EVODEX.1-N91 - Reaction Operator N
[#6:12]-[#6:14](=[#8:15])-[#6:16]>>[H]-[#8]-[#6](=[#8])-[#6](-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#8]-[H])=[#8:15].[H]-[#7](-[H])-[#6@:14](-[H])(-[#6:12])-[#6:16]
EVODEX.1-Em18 - Reaction Operator Em
[#8:10]=[#6:11]-[#6:13](=[#8:14])-[#6:15]>>[#6](=[#8])-[#6](-[#6])=[#8:14].[H]-[#7](-[H])-[#6:13](-[H])(-[#6:11]=[#8:10])-[#6:15]
EVODEX.1-Nm14 - Reaction Operator Nm
[#6:11]-[#6:13](=[#8:14])-[#6:15]>>[#6]-[#6](-[#6])=[#8:14].[H]-[#7](-[H])-[#6:13](-[H])(-[#6:11])-[#6:15]
Source Full Reactions
EVODEX.1-R3846
[H][C@:2]([N:1]([H:32])[H:33])([C:3]([C:4]([C:5](=[O:6])[O:7][H:25])([H:26])[H:27])([H:28])[H:29])[C:8](=[O:9])[O:10][H:30].[O:11]=[C:12]([O:13][H:34])[C:14](=[O:15])[C:16]([S:17][C:18]1:[C:19]([H:35]):[C:20]([H:36]):[C:21]([Br:22]):[C:23]([H:37]):[C:24]:1[H:38])([H:39])[H:40]>>[C:2]([C:3]([C:4]([C:5](=[O:6])[O:7][H:25])([H:26])[H:27])([H:28])[H:29])([C:8](=[O:9])[O:10][H:30])=[O:15].[H][C@@:14]([N:1]([H:32])[H:33])([C:12](=[O:11])[O:13][H:34])[C:16]([S:17][C:18]1:[C:19]([H:35]):[C:20]([H:36]):[C:21]([Br:22]):[C:23]([H:37]):[C:24]:1[H:38])([H:39])[H:40]