EVODEX.1-P110

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H][C@@:5]([C:4]([C:2]([C:1]([H:36])([H:37])[H:38])([C:3]([H:27])([H:28])[H:29])[H:35])([H:33])[H:34])([O:6][H])[C:7](=[O:8])[O:9][H:31].[O:10]=[C:11]1[C:12]([H:39])=[C:13]([H:40])[C:14](=[N:15][C:16]2:[C:17]([H:41]):[C:18]([Cl:19]):[C:20]([O:21][H:42]):[C:22]([Cl:23]):[C:24]:2[H:43])[C:25]([H:44])=[C:26]1[H:45]>>[C:1]([C:2]([C:3]([H:27])([H:28])[H:29])([C:4]([C:5](=[O:6])[C:7](=[O:8])[O:9][H:31])([H:33])[H:34])[H:35])([H:36])([H:37])[H:38].[H][O:10][C:11]1:[C:12]([H:39]):[C:13]([H:40]):[C:14]([N:15]([H])[C:16]2:[C:17]([H:41]):[C:18]([Cl:19]):[C:20]([O:21][H:42]):[C:22]([Cl:23]):[C:24]:2[H:43]):[C:25]([H:44]):[C:26]:1[H:45]

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-R146

Full Reaction Rendering

[H][C@@:5]([C:4]([C:2]([C:1]([H:36])([H:37])[H:38])([C:3]([H:27])([H:28])[H:29])[H:35])([H:33])[H:34])([O:6][H])[C:7](=[O:8])[O:9][H:31].[O:10]=[C:11]1[C:12]([H:39])=[C:13]([H:40])[C:14](=[N:15][C:16]2:[C:17]([H:41]):[C:18]([Cl:19]):[C:20]([O:21][H:42]):[C:22]([Cl:23]):[C:24]:2[H:43])[C:25]([H:44])=[C:26]1[H:45]>>[C:1]([C:2]([C:3]([H:27])([H:28])[H:29])([C:4]([C:5](=[O:6])[C:7](=[O:8])[O:9][H:31])([H:33])[H:34])[H:35])([H:36])([H:37])[H:38].[H][O:10][C:11]1:[C:12]([H:39]):[C:13]([H:40]):[C:14]([N:15]([H])[C:16]2:[C:17]([H:41]):[C:18]([Cl:19]):[C:20]([O:21][H:42]):[C:22]([Cl:23]):[C:24]:2[H:43]):[C:25]([H:44]):[C:26]:1[H:45]