SMIRKS
[N:1]([C:2](=[O:3])[C:4]([C:5](=[O:6])[C:7](=[O:8])[O:9][H:34])([H:35])[H:36])([H:37])[H:38]>>[H]N([H])[C@@:5]([H])([C:4]([C:2]([N:1]([H:37])[H:38])=[O:3])([H:35])[H:36])[C:7](=[O:8])[O:9][H:34].[H]OC(=O)C(C([H])([H])C1:C([H]):C([H]):C(O[H]):C([H]):C:1[H])=[O:6]
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-R3557
[H][C@:11]([N:10]([H:32])[H:33])([C:12]([C:13]1:[C:14]([H:23]):[C:15]([H:24]):[C:16]([O:17][H:25]):[C:18]([H:26]):[C:19]:1[H:27])([H:28])[H:29])[C:20](=[O:21])[O:22][H:30].[N:1]([C:2](=[O:3])[C:4]([C:5](=[O:6])[C:7](=[O:8])[O:9][H:34])([H:35])[H:36])([H:37])[H:38]>>[H][C@:5]([C:4]([C:2]([N:1]([H:37])[H:38])=[O:3])([H:35])[H:36])([C:7](=[O:8])[O:9][H:34])[N:10]([H:32])[H:33].[O:6]=[C:11]([C:12]([C:13]1:[C:14]([H:23]):[C:15]([H:24]):[C:16]([O:17][H:25]):[C:18]([H:26]):[C:19]:1[H:27])([H:28])[H:29])[C:20](=[O:21])[O:22][H:30]