EVODEX Logo

EVODEX.1-P381

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[O:11]=[C:12]([O:13][H:21])[C@:14]1([H:22])[C:15]([H:23])=[C:16]([H:24])[C:17]([H:25])([H:26])[N:18]1[H:27].O=[O:20]>>[O:11]=[C:12]([O:13][H:21])[C@:14]1([H:22])[C@@:15]2([H:23])[C@@:16]([H:24])([C:17]([H:25])([H:26])[N:18]1[H:27])[O:20]2

Derived Operators

EVODEX.1-F12 - Elemental Balance

O-1

EVODEX.1-M9 - Mass Difference

-15.9949

EVODEX.1-E445 - Reaction Operator E

Reaction Operator E SMIRKS

[#6:1]-[#6:2](=[#6:3](-[#6:4])-[H:123])-[H:124].[#8]=[#8:79]>>[#6:1]-[#6:2]1(-[H:124])-[#6:3](-[#6:4])(-[H:123])-[#8:79]-1

EVODEX.1-C91 - Reaction Operator C

Reaction Operator C SMIRKS

[#6:19]=[#6:20].[#8]=[#8:69]>>[#8:69]1-[#6@@:19]-[#6@@:20]-1

EVODEX.1-N123 - Reaction Operator N

Reaction Operator N SMIRKS

[#6:2]-[#6:3](=[#6:4](-[#6:5])-[H:55])-[H:56].[#8]=[#8:52]>>[#6:2]-[#6@:3]1(-[H:56])-[#6@@:4](-[#6:5])(-[H:55])-[#8:52]-1

EVODEX.1-Em204 - Reaction Operator Em

Reaction Operator Em SMIRKS

[#6:2]-[#6:3]=[#6:4]-[#6:5].[#8]=[#8:52]>>[#6:2]-[#6:3]1-[#6:4](-[#6:5])-[#8:52]-1

EVODEX.1-Cm117 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[#6:19]=[#6:20].[#8]=[#8:69]>>[#6:19]1-[#6:20]-[#8:69]-1

EVODEX.1-Nm204 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[#6:2]-[#6:3]=[#6:4]-[#6:5].[#8]=[#8:52]>>[#6:2]-[#6:3]1-[#6:4](-[#6:5])-[#8:52]-1

Source Full Reactions

EVODEX.1-R383

Full Reaction Rendering

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