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EVODEX.1-P1000

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

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

Derived Operators

EVODEX.1-F4 - Elemental Balance

H-2

EVODEX.1-M5 - Mass Difference

-2.01566

EVODEX.1-C19 - Reaction Operator C

Reaction Operator C SMIRKS

[H]-[#6:1]-[#7:2].[H]-[#8:12]-[H]>>[#6:1]=[#8:12].[H]-[#7:2]

EVODEX.1-N38 - Reaction Operator N

Reaction Operator N SMIRKS

[H]-[#6@@:2](-[#7:1](-[H:36])-[H:37])(-[#6:3])-[#6:14].[H]-[#8:17]-[H]>>[#6:2](-[#6:3])(-[#6:14])=[#8:17].[H]-[#7:1](-[H:36])-[H:37]

EVODEX.1-Em338 - Reaction Operator Em

Reaction Operator Em SMIRKS

[H]-[#6:2](-[#7:1])(-[#6:3])-[#6:14]=[#8:15].[H]-[#8:17]-[H]>>[#6:2](-[#6:3])(-[#6:14]=[#8:15])=[#8:17].[H]-[#7:1]

EVODEX.1-Cm56 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[H]-[#6:1]-[#7:2].[H]-[#8:12]-[H]>>[#6:1]=[#8:12].[H]-[#7:2]

EVODEX.1-Nm110 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[H]-[#6:2](-[#7:1])(-[#6:3])-[#6:14].[H]-[#8:17]-[H]>>[#6:2](-[#6:3])(-[#6:14])=[#8:17].[H]-[#7:1]

Source Full Reactions

EVODEX.1-R972

Full Reaction Rendering

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