SMIRKS
[H][C:4]([C@@:3]([C:2]([C:1]([H:32])([H:33])[H:34])([H:30])[H:31])([C@:5]([N:6]([H:25])[H:26])([C:7](=[O:8])[O:9][H:27])[H:28])[H:29])([H:22])[H:23].[H]OC(=O)C([H])([H])C([H])([H])C(=O)[C:17](=[O:18])[O:19][H].O=[O:20]>>[C:17](=[O:18])=[O:19].[H][O:20][C:4]([C@@:3]([C:2]([C:1]([H:32])([H:33])[H:34])([H:30])[H:31])([C@:5]([N:6]([H:25])[H:26])([C:7](=[O:8])[O:9][H:27])[H:28])[H:29])([H:22])[H:23]
Derived Operators
EVODEX.1-F133 - Elemental Balance
| O | -4 |
| C | -4 |
| H | -6 |
EVODEX.1-M44 - Mass Difference
-118.02658
EVODEX.1-E775 - Reaction Operator E
[#6:4](-[#6@:3])(-[H:22])(-[H:23])-[H].[#8]=[#6](-[#8]-[H])-[#6](-[#6](-[#6](=[#8])-[#6:17](=[#8:18])-[#8:19]-[H])(-[H])-[H])(-[H])-[H].[#8:20]=[#8]>>[#6:17](=[#8:18])=[#8:19].[#6:4](-[#6@:3])(-[#8:20]-[H])(-[H:22])-[H:23]
EVODEX.1-C53 - Reaction Operator C
[H]-[#6:4].[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#6:17]-[#8:19]-[H].[#8]=[#8:20]>>[#6:17]=[#8:19].[H]-[#8:20]-[#6:4]
EVODEX.1-N167 - Reaction Operator N
[H]-[#6:4](-[#6@@:3])(-[H:22])-[H:23].[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#6:17](=[#8:18])-[#8:19]-[H].[#8]=[#8:20]>>[#6:17](=[#8:18])=[#8:19].[H]-[#8:20]-[#6:4](-[#6@@:3])(-[H:22])-[H:23]
EVODEX.1-Em249 - Reaction Operator Em
[H]-[#6:4]-[#6:3].[#6]-[#6](=[#8])-[#6:17](=[#8:18])-[#8:19]-[H].[#8]=[#8:20]>>[#6:17](=[#8:18])=[#8:19].[H]-[#8:20]-[#6:4]-[#6:3]
EVODEX.1-Cm54 - Reaction Operator Cm
[H]-[#6:5].[H]-[#8:23]-[#6:21]-[#6:19].[#8:24]=[#8:25]>>[#6:21]=[#8:23].[H]-[#8:24]-[#6:5].[H]-[#8:25]-[#6:19]
EVODEX.1-Nm247 - Reaction Operator Nm
[H]-[#6:4]-[#6:3].[#6]-[#6](=[#8])-[#6:17](=[#8:18])-[#8:19]-[H].[#8]=[#8:20]>>[#6:17](=[#8:18])=[#8:19].[H]-[#8:20]-[#6:4]-[#6:3]
Source Full Reactions
EVODEX.1-R412
[H][C:4]([C@@:3]([C:2]([C:1]([H:32])([H:33])[H:34])([H:30])[H:31])([C@:5]([N:6]([H:25])[H:26])([C:7](=[O:8])[O:9][H:27])[H:28])[H:29])([H:22])[H:23].[H][O:19][C:17]([C:15]([C:14]([C:13]([C:11](=[O:10])[O:12][H:35])([H:39])[H:40])([H:37])[H:38])=[O:16])=[O:18].[O:20]=[O:21]>>[C:17](=[O:18])=[O:19].[H][O:20][C:4]([C@@:3]([C:2]([C:1]([H:32])([H:33])[H:34])([H:30])[H:31])([C@:5]([N:6]([H:25])[H:26])([C:7](=[O:8])[O:9][H:27])[H:28])[H:29])([H:22])[H:23].[H][O:21][C:15]([C:14]([C:13]([C:11](=[O:10])[O:12][H:35])([H:39])[H:40])([H:37])[H:38])=[O:16]