SMIRKS
[C:1]([C:2]([C:3]([C:4](=[O:5])[C:6](=[O:7])[O:8][H:22])([H:23])[H:24])([H:25])[H:26])([H:27])([H:28])[H:29]>>[H]N([H])[C@@:4]([H])([C:3]([C:2]([C:1]([H:27])([H:28])[H:29])([H:25])[H:26])([H:23])[H:24])[C:6](=[O:7])[O:8][H:22].[H]OC(=O)C(C([H])([H])C1:C([H]):C([H]):C(O[H]):C([H]):C:1[H])=[O:5]
Derived Operators
EVODEX.1-F88 - Elemental Balance
| O | 3 |
| C | 9 |
| N | 1 |
| H | 11 |
EVODEX.1-M61 - Mass Difference
181.07393
EVODEX.1-E659 - Reaction Operator E
[#6:2]-[#6:3](=[#8:4])-[#6:5]=[#8:6]>>[#6:2]-[#6:3](-[#6:5]=[#8:6])(-[#7](-[H])-[H])-[H].[#8:4]=[#6](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])-[#6](=[#8])-[#8]-[H]
EVODEX.1-C425 - Reaction Operator C
[#6:3]=[#8:4]>>[H]-[#7](-[H])-[#6:3]-[H].[H]-[#8]-[#6](=[#8])-[#6](-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H])=[#8:4]
EVODEX.1-N507 - Reaction Operator N
[#6:2]-[#6:3](=[#8:4])-[#6:5]>>[H]-[#7](-[H])-[#6:3](-[H])(-[#6:2])-[#6:5].[H]-[#8]-[#6](=[#8])-[#6](-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H])=[#8:4]
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-R3769
[C:1]([C:2]([C:3]([C:4](=[O:5])[C:6](=[O:7])[O:8][H:22])([H:23])[H:24])([H:25])[H:26])([H:27])([H:28])[H:29].[H][C@:10]([N:9]([H:39])[H:40])([C:11]([C:12]1:[C:13]([H:30]):[C:14]([H:31]):[C:15]([O:16][H:32]):[C:17]([H:33]):[C:18]:1[H:34])([H:35])[H:36])[C:19](=[O:20])[O:21][H:37]>>[H][C@:4]([C:3]([C:2]([C:1]([H:27])([H:28])[H:29])([H:25])[H:26])([H:23])[H:24])([C:6](=[O:7])[O:8][H:22])[N:9]([H:39])[H:40].[O:5]=[C:10]([C:11]([C:12]1:[C:13]([H:30]):[C:14]([H:31]):[C:15]([O:16][H:32]):[C:17]([H:33]):[C:18]:1[H:34])([H:35])[H:36])[C:19](=[O:20])[O:21][H:37]