EVODEX Logo

EVODEX.1-P128

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[O:1]=[C:2]1[C:3]([H:21])=[C:4]([H:22])[C:5](=[O:6])[C:7]([H:23])=[C:8]1[H:24].[H][C@@:13]1([O:14][H])[O:12][C@@:11]([C:10]([O:9][H:36])([H:34])[H:35])([H:25])[C@:19]([O:20][H:32])([H:33])[C@@:17]([O:18][H:30])([H:31])[C@:15]1([O:16][H:28])[H:29]>>[H][O:1][C:2]1:[C:3]([H:21]):[C:4]([H:22]):[C:5]([O:6][H]):[C:7]([H:23]):[C:8]:1[H:24].[O:9]([C:10]([C@@:11]1([H:25])[O:12][C:13](=[O:14])[C@@:15]([O:16][H:28])([H:29])[C@:17]([O:18][H:30])([H:31])[C@@:19]1([O:20][H:32])[H:33])([H:34])[H:35])[H:36]

Derived Operators

EVODEX.1-F7 - Elemental Balance

EVODEX.1-M1 - Mass Difference

0.0

EVODEX.1-E317 - Reaction Operator E

Reaction Operator E SMIRKS

[#8:1]=[#6:2]1-[#6:3]=[#6:4]-[#6:5](=[#8:6])-[#6:7]=[#6:8]-1.[#8:17]-[#6@:18](-[#8:19]-[H])(-[H])-[#6@@:20]>>[#8:1](-[#6:2]1:[#6:3]:[#6:4]:[#6:5](-[#8:6]-[H]):[#6:7]:[#6:8]:1)-[H].[#8:17]-[#6:18](=[#8:19])-[#6@@:20]

EVODEX.1-C1183 - Reaction Operator C

Reaction Operator C SMIRKS

([#8:1].[#8:6]).[H]-[#6@@:13](-[#8:14]-[H])-[#6@:15]-[#6@@:17]-[#6@:19]>>([H]-[#8:1].[#8:6]-[H]).[#6:13](=[#8:14])-[#6@@:15]-[#6@:17]-[#6@@:19]

EVODEX.1-N1466 - Reaction Operator N

Reaction Operator N SMIRKS

([#8:1]=[#6:2].[#6:5]=[#8:6]).[H]-[#6@@:13]1(-[#8:14]-[H])-[#8:12]-[#6@@:11]-[#6@:19](-[#8:20])(-[H:33])-[#6@@:17](-[#8:18])(-[H:31])-[#6@:15]-1(-[#8:16])-[H:29]>>([H]-[#8:1]-[#6:2].[#6:5]-[#8:6]-[H]).[#8:12]1-[#6@@:11]-[#6@:19](-[#6@@:17](-[#6@:15](-[#6:13]-1=[#8:14])(-[#8:16])-[H:29])(-[#8:18])-[H:31])(-[#8:20])-[H:33]

EVODEX.1-Em186 - Reaction Operator Em

Reaction Operator Em SMIRKS

[#8:1]=[#6:2]1-[#6:3]=[#6:4]-[#6:5](=[#8:6])-[#6:7]=[#6:8]-1.[H]-[#6:18](-[#8:19]-[H])(-[#8:17])-[#6:20]>>[H]-[#8:1]-[#6:2]1:[#6:3]:[#6:4]:[#6:5](-[#8:6]-[H]):[#6:7]:[#6:8]:1.[#8:17]-[#6:18](=[#8:19])-[#6:20]

EVODEX.1-Cm76 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

([#8:1].[#8:6]).[H]-[#6:13]-[#8:14]-[H]>>[#6:13]=[#8:14].([H]-[#8:1].[#8:6]-[H])

EVODEX.1-Nm192 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

([#8:1]=[#6:2].[#6:5]=[#8:6]).[H]-[#6:18](-[#8:19]-[H])(-[#8:17])-[#6:20]>>([H]-[#8:1]-[#6:2].[#6:5]-[#8:6]-[H]).[#8:17]-[#6:18](=[#8:19])-[#6:20]

Source Full Reactions

EVODEX.1-R169

Full Reaction Rendering

[O:1]=[C:2]1[C:3]([H:21])=[C:4]([H:22])[C:5](=[O:6])[C:7]([H:23])=[C:8]1[H:24].[H][C@@:13]1([O:14][H])[O:12][C@@:11]([C:10]([O:9][H:36])([H:34])[H:35])([H:25])[C@:19]([O:20][H:32])([H:33])[C@@:17]([O:18][H:30])([H:31])[C@:15]1([O:16][H:28])[H:29]>>[H][O:1][C:2]1:[C:3]([H:21]):[C:4]([H:22]):[C:5]([O:6][H]):[C:7]([H:23]):[C:8]:1[H:24].[O:9]([C:10]([C@@:11]1([H:25])[O:12][C:13](=[O:14])[C@@:15]([O:16][H:28])([H:29])[C@:17]([O:18][H:30])([H:31])[C@@:19]1([O:20][H:32])[H:33])([H:34])[H:35])[H:36]