SMIRKS
[H]C1:C([H]):C([H]):C(C([H])([H])[O:11][C:9]([N:8]([C@@:7]([C:6]([C:5]([C:3](=[O:2])[O:4][H:22])([H:35])[H:36])([H:33])[H:34])([C:19](=[O:20])[O:21][H:31])[H:32])[H:30])=[O:10]):C([H]):C:1[H]>>[C:9](=[O:10])=[O:11].[H][N:8]([C@@:7]([C:6]([C:5]([C:3](=[O:2])[O:4][H:22])([H:35])[H:36])([H:33])[H:34])([C:19](=[O:20])[O:21][H:31])[H:32])[H:30]
Derived Operators
EVODEX.1-M306 - Mass Difference
-90.04698
EVODEX.1-E980 - Reaction Operator E
[#8:2]=[#6:3](-[#7:4](-[#6@@:5])-[H:34])-[#8:17]-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H]>>[#7:4](-[#6@@:5])(-[H:34])-[H].[#8:2]=[#6:3]=[#8:17]
EVODEX.1-C702 - Reaction Operator C
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#8:17]-[#6:3]-[#7:4]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:4].[#6:3]=[#8:17]
EVODEX.1-N867 - Reaction Operator N
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#8:17]-[#6:3](=[#8:2])-[#7:4](-[#6@@:5])-[H:34]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:4](-[#6@@:5])-[H:34].[#8:2]=[#6:3]=[#8:17]
EVODEX.1-Em675 - Reaction Operator Em
[#6]-[#6](-[H])(-[H])-[#8:17]-[#6:3](=[#8:2])-[#7:4]-[#6:5]>>[H]-[#7:4]-[#6:5].[#8:2]=[#6:3]=[#8:17]
EVODEX.1-Nm608 - Reaction Operator Nm
[#6]-[#6](-[H])(-[H])-[#8:17]-[#6:3](=[#8:2])-[#7:4]-[#6:5]>>[H]-[#7:4]-[#6:5].[#8:2]=[#6:3]=[#8:17]
Source Full Reactions
EVODEX.1-R6447
[O:2]=[C:3]([O:4][H:22])[C:5]([C:6]([C@:7]([N:8]([C:9](=[O:10])[O:11][C:12]([C:13]1:[C:14]([H:23]):[C:15]([H:24]):[C:16]([H:25]):[C:17]([H:26]):[C:18]:1[H:27])([H:28])[H:29])[H:30])([C:19](=[O:20])[O:21][H:31])[H:32])([H:33])[H:34])([H:35])[H:36].[H][O:1][H:37]>>[C:9](=[O:10])=[O:11].[H][N:8]([C@@:7]([C:6]([C:5]([C:3](=[O:2])[O:4][H:22])([H:35])[H:36])([H:33])[H:34])([C:19](=[O:20])[O:21][H:31])[H:32])[H:30].[O:1]([C:12]([C:13]1:[C:14]([H:23]):[C:15]([H:24]):[C:16]([H:25]):[C:17]([H:26]):[C:18]:1[H:27])([H:28])[H:29])[H:37]