EVODEX Logo

EVODEX.1-P6144

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H]OC(=O)[C:4](=[C:5]([C:6]1:[C:7]([H:16]):[C:8]([H:17]):[C:9]([N+:10](=[O:11])[O-:12]):[C:13]([H:18]):[C:14]:1[H:19])[H:20])[H:21]>>[H][C:4](=[C:5]([C:6]1:[C:7]([H:16]):[C:8]([H:17]):[C:9]([N+:10](=[O:11])[O-:12]):[C:13]([H:18]):[C:14]:1[H:19])[H:20])[H:21]

Derived Operators

EVODEX.1-F55 - Elemental Balance

O-2
C-1

EVODEX.1-M14 - Mass Difference

-43.9898

EVODEX.1-E569 - Reaction Operator E

Reaction Operator E SMIRKS

[#8]=[#6](-[#8]-[H])-[#6:4](=[#6:5])-[H:17]>>[#6:4](=[#6:5])(-[H:17])-[H]

EVODEX.1-C17 - Reaction Operator C

Reaction Operator C SMIRKS

[H]-[#8]-[#6](=[#8])-[#6:3]>>[H]-[#6:3]

EVODEX.1-N909 - Reaction Operator N

Reaction Operator N SMIRKS

[H]-[#8]-[#6](=[#8])-[#6:4](=[#6:5])-[H:17]>>[H]-[#6:4](=[#6:5])-[H:17]

EVODEX.1-Em718 - Reaction Operator Em

Reaction Operator Em SMIRKS

[#8]-[#6](=[#8])-[#6:4]=[#6:5]>>[H]-[#6:4]=[#6:5]

EVODEX.1-Cm30 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[#6]-[#6:6]>>[H]-[#6:6]

EVODEX.1-Nm647 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[#8]-[#6](=[#8])-[#6:4]=[#6:5]>>[H]-[#6:4]=[#6:5]

Source Full Reactions

EVODEX.1-R6745

Full Reaction Rendering

[H][O:3][C:2](=[O:1])[C:4](=[C:5]([C:6]1:[C:7]([H:16]):[C:8]([H:17]):[C:9]([N+:10](=[O:11])[O-:12]):[C:13]([H:18]):[C:14]:1[H:19])[H:20])[H:21]>>[H][C:4](=[C:5]([C:6]1:[C:7]([H:16]):[C:8]([H:17]):[C:9]([N+:10](=[O:11])[O-:12]):[C:13]([H:18]):[C:14]:1[H:19])[H:20])[H:21].[O:1]=[C:2]=[O:3]