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EVODEX.1-P630

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H][C:12]([C:11]1([C:10]([H:50])([H:51])[H:52])[S:13][C@:14]2([H:38])[C@@:15]([N:16]([C:17](=[O:18])[C:19]([C:20]3:[C:21]([H:39]):[C:22]([H:40]):[C:23]([H:41]):[C:24]([H:42]):[C:25]:3[H:43])([H:44])[H:45])[H:46])([H:47])[C:26](=[O:27])[N:28]2[C@@:29]1([H])[C:30](=[O:31])[O:32][H:48])([H:35])[H:36].[H]OC(=O)[C:5]([C:4]([C:2]([C:1]([H:60])([H:61])[H:62])([C:3]([H:53])([H:54])[H:55])[H:59])([H:57])[H:58])=[O:6].[O:33]=[O:34]>>[C:10]([C:11]1=[C:29]([C:30](=[O:31])[O:32][H:48])[N:28]2[C@:14]([H:38])([S:13][C:12]1([H:35])[H:36])[C@@:15]([N:16]([C:17](=[O:18])[C:19]([C:20]1:[C:21]([H:39]):[C:22]([H:40]):[C:23]([H:41]):[C:24]([H:42]):[C:25]:1[H:43])([H:44])[H:45])[H:46])([H:47])[C:26]2=[O:27])([H:50])([H:51])[H:52].[H][O:34][C:5]([C:4]([C:2]([C:1]([H:60])([H:61])[H:62])([C:3]([H:53])([H:54])[H:55])[H:59])([H:57])[H:58])=[O:6].[H][O:33][H]

Derived Operators

EVODEX.1-F55 - Elemental Balance

O-2
C-1

EVODEX.1-M14 - Mass Difference

-43.9898

EVODEX.1-E584 - Reaction Operator E

Reaction Operator E SMIRKS

[#6:1](-[#6:2]1(-[#6:3])-[#16:4]-[#6:5]-[#7:18]-[#6:19]-1(-[#6:20]=[#8:21])-[H])(-[H:48])(-[H:49])-[H].[#6:27]-[#6:28](=[#8:29])-[#6](=[#8])-[#8]-[H].[#8:33]=[#8:34]>>[#6:1]1(-[H:48])(-[H:49])-[#6:2](-[#6:3])=[#6:19](-[#6:20]=[#8:21])-[#7:18]-[#6:5]-[#16:4]-1.[#6:27]-[#6:28](=[#8:29])-[#8:33]-[H].[#8:34](-[H])-[H]

EVODEX.1-C956 - Reaction Operator C

Reaction Operator C SMIRKS

[H]-[#6:1]-[#6:2](-[#16:4])-[#6@@:20]-[H].[H]-[#8]-[#6](=[#8])-[#6:28].[#8:33]=[#8:34]>>[#6:1](-[#6:2]=[#6:20])-[#16:4].[H]-[#8:33]-[#6:28].[H]-[#8:34]-[H]

EVODEX.1-N1194 - Reaction Operator N

Reaction Operator N SMIRKS

[H]-[#6:1](-[#6:2]1(-[#6:3])-[#16:4]-[#6@:5]-[#7:19]-[#6@@:20]-1(-[H])-[#6:21])(-[H:50])-[H:51].[H]-[#8]-[#6](=[#8])-[#6:28](-[#6:27])=[#8:29].[#8:33]=[#8:34]>>[#6:1]1(-[H:50])(-[H:51])-[#6:2](-[#6:3])=[#6:20](-[#6:21])-[#7:19]-[#6@:5]-[#16:4]-1.[H]-[#8:33]-[#6:28](-[#6:27])=[#8:29].[H]-[#8:34]-[H]

EVODEX.1-Em285 - Reaction Operator Em

Reaction Operator Em SMIRKS

[H]-[#6:1]-[#6:2]1(-[#6:3])-[#16:4]-[#6:5]-[#7:19]-[#6:20]-1(-[H])-[#6:21]=[#8:22].[#8]-[#6](=[#8])-[#6:28](-[#6:27])=[#8:29].[#8:33]=[#8:34]>>[#6:1]1-[#6:2](-[#6:3])=[#6:20](-[#6:21]=[#8:22])-[#7:19]-[#6:5]-[#16:4]-1.[H]-[#8:33]-[#6:28](-[#6:27])=[#8:29].[H]-[#8:34]-[H]

EVODEX.1-Cm203 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[H]-[#6:1]-[#6:2](-[#16:4])-[#6:20]-[H].[#6]-[#6:28].[#8:33]=[#8:34]>>[#6:1](-[#6:2]=[#6:20])-[#16:4].[H]-[#8:33]-[#6:28].[H]-[#8:34]-[H]

EVODEX.1-Nm283 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[H]-[#6:1]-[#6:2]1(-[#6:3])-[#16:4]-[#6:5]-[#7:19]-[#6:20]-1(-[H])-[#6:21].[#8]-[#6](=[#8])-[#6:28](-[#6:27])=[#8:29].[#8:33]=[#8:34]>>[#6:1]1-[#6:2](-[#6:3])=[#6:20](-[#6:21])-[#7:19]-[#6:5]-[#16:4]-1.[H]-[#8:33]-[#6:28](-[#6:27])=[#8:29].[H]-[#8:34]-[H]

Source Full Reactions

EVODEX.1-R583

Full Reaction Rendering

[H][C:12]([C:11]1([C:10]([H:50])([H:51])[H:52])[S:13][C@:14]2([H:38])[C@@:15]([N:16]([C:17](=[O:18])[C:19]([C:20]3:[C:21]([H:39]):[C:22]([H:40]):[C:23]([H:41]):[C:24]([H:42]):[C:25]:3[H:43])([H:44])[H:45])[H:46])([H:47])[C:26](=[O:27])[N:28]2[C@@:29]1([H])[C:30](=[O:31])[O:32][H:48])([H:35])[H:36].[H][O:9][C:7]([C:5]([C:4]([C:2]([C:1]([H:60])([H:61])[H:62])([C:3]([H:53])([H:54])[H:55])[H:59])([H:57])[H:58])=[O:6])=[O:8].[O:33]=[O:34]>>[C:7](=[O:8])=[O:9].[C:10]([C:11]1=[C:29]([C:30](=[O:31])[O:32][H:48])[N:28]2[C@:14]([H:38])([S:13][C:12]1([H:35])[H:36])[C@@:15]([N:16]([C:17](=[O:18])[C:19]([C:20]1:[C:21]([H:39]):[C:22]([H:40]):[C:23]([H:41]):[C:24]([H:42]):[C:25]:1[H:43])([H:44])[H:45])[H:46])([H:47])[C:26]2=[O:27])([H:50])([H:51])[H:52].[H][O:34][C:5]([C:4]([C:2]([C:1]([H:60])([H:61])[H:62])([C:3]([H:53])([H:54])[H:55])[H:59])([H:57])[H:58])=[O:6].[H][O:33][H]