SMIRKS
[H]OC(=O)[C@:9]([H])([C:8]([C:7]([C:6]([C:5]([N:4]([C:2](=[N:1][H:31])[N:3]([H:16])[H:17])[H:30])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])[N:10]([H:18])[H:19].[O:14]=[O:15]>>[N:1](=[C:2]([N:3]([H:16])[H:17])[N:4]([C:5]([C:6]([C:7]([C:8]([C:9]([N:10]([H:18])[H:19])=[O:14])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])[H:30])[H:31].[H][O:15][H]
Derived Operators
EVODEX.1-F55 - Elemental Balance
| O | -2 |
| C | -1 |
EVODEX.1-M14 - Mass Difference
-43.9898
EVODEX.1-E578 - Reaction Operator E
[#7:2]-[#6:3](-[#6:4])(-[#6](=[#8])-[#8]-[H])-[H].[#8:14]=[#8:15]>>[#7:2]-[#6:3](-[#6:4])=[#8:14].[#8:15](-[H])-[H]
EVODEX.1-C206 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@:5]-[H].[#8:10]=[#8:11]>>[#6:5]=[#8:10].[H]-[#8:11]-[H]
EVODEX.1-N143 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@:5](-[H])(-[#6:4])-[#7:6].[#8:10]=[#8:11]>>[#6:4]-[#6:5](-[#7:6])=[#8:10].[H]-[#8:11]-[H]
EVODEX.1-Em226 - Reaction Operator Em
[#8]-[#6](=[#8])-[#6:5](-[H])(-[#6:4])-[#7:6].[#8:10]=[#8:11]>>[#6:4]-[#6:5](-[#7:6])=[#8:10].[H]-[#8:11]-[H]
EVODEX.1-Cm184 - Reaction Operator Cm
[#6]-[#6:5]-[H].[#8:10]=[#8:11]>>[#6:5]=[#8:10].[H]-[#8:11]-[H]
EVODEX.1-Nm225 - Reaction Operator Nm
[#8]-[#6](=[#8])-[#6:5](-[H])(-[#6:4])-[#7:6].[#8:10]=[#8:11]>>[#6:4]-[#6:5](-[#7:6])=[#8:10].[H]-[#8:11]-[H]
Source Full Reactions
EVODEX.1-R311
[H][C@@:9]([C:8]([C:7]([C:6]([C:5]([N:4]([C:2](=[N:1][H:31])[N:3]([H:16])[H:17])[H:30])([H:28])[H:29])([H:26])[H:27])([H:24])[H:25])([H:22])[H:23])([N:10]([H:18])[H:19])[C:11](=[O:12])[O:13][H].[O:14]=[O:15]>>[C:11](=[O:12])=[O:13].[N:1](=[C:2]([N:3]([H:16])[H:17])[N:4]([C:5]([C:6]([C:7]([C:8]([C:9]([N:10]([H:18])[H:19])=[O:14])([H:22])[H:23])([H:24])[H:25])([H:26])[H:27])([H:28])[H:29])[H:30])[H:31].[H][O:15][H]