SMIRKS
[H]OC(=O)[C@@]([H])(N([H])[C:7]([C@:5]([C:4]([C:3]([S:2][C:1]([H:33])([H:34])[H:35])([H:31])[H:32])([H:29])[H:30])([N:6]([H:18])[H:19])[H:28])=[O:8])[C@@]([H])(O[H])C([H])([H])[H].[H][O:17][H:36]>>[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([H:18])[H:19])([C:7](=[O:8])[O:17][H:36])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])([H:34])[H:35]
Derived Operators
EVODEX.1-F352 - Elemental Balance
| C | -4 |
| O | -3 |
| N | -1 |
| H | -9 |
EVODEX.1-M356 - Mass Difference
-119.05827
EVODEX.1-E1143 - Reaction Operator E
[#6](-[#6@@](-[#8]-[H])(-[#6@](-[#7](-[#6:6](=[#8:7])-[#6:8])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H])(-[H])(-[H])-[H].[#8:13](-[H:24])-[H]>>[#6:6](=[#8:7])(-[#6:8])-[#8:13]-[H:24]
EVODEX.1-C570 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:2])-[#6@](-[H])(-[#8]-[H])-[#6](-[H])(-[H])-[H].[H]-[#8:12]>>[#6:2]-[#8:12]
EVODEX.1-N724 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:2](-[#6:1])=[#8:3])-[#6@](-[H])(-[#8]-[H])-[#6](-[H])(-[H])-[H].[H]-[#8:12]-[H:24]>>[#6:1]-[#6:2](=[#8:3])-[#8:12]-[H:24]
EVODEX.1-Em2 - Reaction Operator Em
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
EVODEX.1-Nm2 - Reaction Operator Nm
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
Source Full Reactions
EVODEX.1-R5472
[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([H:18])[H:19])([C:7](=[O:8])[N:9]([C@:10]([C:11](=[O:12])[O:13][H:20])([C@:14]([C:15]([H:21])([H:22])[H:23])([O:16][H:24])[H:25])[H:26])[H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])([H:34])[H:35].[H][O:17][H:36]>>[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([H:18])[H:19])([C:7](=[O:8])[O:17][H:36])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])([H:34])[H:35].[H][N:9]([C@:10]([C:11](=[O:12])[O:13][H:20])([C@:14]([C:15]([H:21])([H:22])[H:23])([O:16][H:24])[H:25])[H:26])[H:27]