SMIRKS
[C:1]([C:2]([C:3](=[O:4])[C:5](=[O:6])[O:7][H:21])([H:22])[H:23])([H:24])([H:25])[H:26]>>[H]N([H])[C:3]([H])([C:2]([C:1]([H:24])([H:25])[H:26])([H:22])[H:23])[C:5](=[O:6])[O:7][H:21].[H]OC(=O)C(C([H])([H])C1:C([H]):C([H]):C(O[H]):C([H]):C:1[H])=[O:4]
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-R3827
[C:1]([C:2]([C:3](=[O:4])[C:5](=[O:6])[O:7][H:21])([H:22])[H:23])([H:24])([H:25])[H:26].[H][C@:9]([N:8]([H:36])[H:37])([C:10]([C:11]1:[C:12]([H:27]):[C:13]([H:28]):[C:14]([O:15][H:29]):[C:16]([H:30]):[C:17]:1[H:31])([H:32])[H:33])[C:18](=[O:19])[O:20][H:34]>>[H][C:3]([C:2]([C:1]([H:24])([H:25])[H:26])([H:22])[H:23])([C:5](=[O:6])[O:7][H:21])[N:8]([H:36])[H:37].[O:4]=[C:9]([C:10]([C:11]1:[C:12]([H:27]):[C:13]([H:28]):[C:14]([O:15][H:29]):[C:16]([H:30]):[C:17]:1[H:31])([H:32])[H:33])[C:18](=[O:19])[O:20][H:34]