EVODEX.1-P112

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H][C@:3]([C:2]([C:1]([H:30])([H:31])[H:32])([H:28])[H:29])([O:4][H])[C:5](=[O:6])[O:7][H:26].[O:8]=[C:9]1[C:10]([H:33])=[C:11]([H:34])[C:12](=[N:13][C:14]2:[C:15]([H:35]):[C:16]([Cl:17]):[C:18]([O:19][H:36]):[C:20]([Cl:21]):[C:22]:2[H:37])[C:23]([H:38])=[C:24]1[H:39]>>[C:1]([C:2]([C:3](=[O:4])[C:5](=[O:6])[O:7][H:26])([H:28])[H:29])([H:30])([H:31])[H:32].[H][O:8][C:9]1:[C:10]([H:33]):[C:11]([H:34]):[C:12]([N:13]([H])[C:14]2:[C:15]([H:35]):[C:16]([Cl:17]):[C:18]([O:19][H:36]):[C:20]([Cl:21]):[C:22]:2[H:37]):[C:23]([H:38]):[C:24]:1[H:39]

Derived Operators

EVODEX.1-F7 - Elemental Balance

EVODEX.1-M1 - Mass Difference

0.0

EVODEX.1-C82 - Reaction Operator C

Reaction Operator C SMIRKS

[H]-[#6:6]-[#8:7]-[H].([#8:14].[#7:19])>>[#6:6]=[#8:7].([H]-[#8:14].[#7:19]-[H])

EVODEX.1-N97 - Reaction Operator N

Reaction Operator N SMIRKS

([#8:14]=[#6:15].[#6:18]=[#7:19]-[#6:20]).[H]-[#6@@:4](-[#6:2])(-[#8:5]-[H])-[#6@@:6]>>[#6:2]-[#6:4](=[#8:5])-[#6@@:6].([H]-[#8:14]-[#6:15].[#6:18]-[#7:19](-[H])-[#6:20])

EVODEX.1-Em181 - Reaction Operator Em

Reaction Operator Em SMIRKS

[#8:14]=[#6:15]1-[#6:16]=[#6:17]-[#6:18](=[#7:19]-[#6:20])-[#6:29]=[#6:30]-1.[H]-[#6:4](-[#6:2]=[#8:1])(-[#8:5]-[H])-[#6:6]>>[#8:1]=[#6:2]-[#6:4](=[#8:5])-[#6:6].[H]-[#8:14]-[#6:15]1:[#6:16]:[#6:17]:[#6:18](-[#7:19](-[H])-[#6:20]):[#6:29]:[#6:30]:1

EVODEX.1-Cm75 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[H]-[#6:6]-[#8:7]-[H].([#8:14].[#7:19])>>[#6:6]=[#8:7].([H]-[#8:14].[#7:19]-[H])

EVODEX.1-Nm95 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

([#8:14]=[#6:15].[#6:18]=[#7:19]-[#6:20]).[H]-[#6:4](-[#6:2])(-[#8:5]-[H])-[#6:6]>>[#6:2]-[#6:4](=[#8:5])-[#6:6].([H]-[#8:14]-[#6:15].[#6:18]-[#7:19](-[H])-[#6:20])

Source Full Reactions

EVODEX.1-R148

Full Reaction Rendering

[H][C@:3]([C:2]([C:1]([H:30])([H:31])[H:32])([H:28])[H:29])([O:4][H])[C:5](=[O:6])[O:7][H:26].[O:8]=[C:9]1[C:10]([H:33])=[C:11]([H:34])[C:12](=[N:13][C:14]2:[C:15]([H:35]):[C:16]([Cl:17]):[C:18]([O:19][H:36]):[C:20]([Cl:21]):[C:22]:2[H:37])[C:23]([H:38])=[C:24]1[H:39]>>[C:1]([C:2]([C:3](=[O:4])[C:5](=[O:6])[O:7][H:26])([H:28])[H:29])([H:30])([H:31])[H:32].[H][O:8][C:9]1:[C:10]([H:33]):[C:11]([H:34]):[C:12]([N:13]([H])[C:14]2:[C:15]([H:35]):[C:16]([Cl:17]):[C:18]([O:19][H:36]):[C:20]([Cl:21]):[C:22]:2[H:37]):[C:23]([H:38]):[C:24]:1[H:39]