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EVODEX.1-P633

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H][C:1]([C:2]1([C:3]([H:35])([H:36])[H:37])[S:4][C@:5]2([H:38])[C@@:6]([N:7]([C:8](=[O:9])[C:10]([C:11]3:[C:12]([H:39]):[C:13]([H:40]):[C:14]([H:41]):[C:15]([H:42]):[C:16]:3[H:43])([H:44])[H:45])[H:46])([H:47])[C:17](=[O:18])[N:19]2[C@@:20]1([H])[C:21](=[O:22])[O:23][H:48])([H:50])[H:51].[H]OC(=O)[C:28]([C:27]([C:26]([C:25]([C:24]([H:60])([H:61])[H:62])([H:58])[H:59])([H:56])[H:57])([H:54])[H:55])=[O:29].[O:33]=[O:34]>>[C:1]1([H:50])([H:51])[C:2]([C:3]([H:35])([H:36])[H:37])=[C:20]([C:21](=[O:22])[O:23][H:48])[N:19]2[C@:5]([H:38])([S:4]1)[C@@:6]([N:7]([C:8](=[O:9])[C:10]([C:11]1:[C:12]([H:39]):[C:13]([H:40]):[C:14]([H:41]):[C:15]([H:42]):[C:16]:1[H:43])([H:44])[H:45])[H:46])([H:47])[C:17]2=[O:18].[H][O:33][C:28]([C:27]([C:26]([C:25]([C:24]([H:60])([H:61])[H:62])([H:58])[H:59])([H:56])[H:57])([H:54])[H:55])=[O:29].[H][O:34][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-R584

Full Reaction Rendering

[H][C:1]([C:2]1([C:3]([H:35])([H:36])[H:37])[S:4][C@:5]2([H:38])[C@@:6]([N:7]([C:8](=[O:9])[C:10]([C:11]3:[C:12]([H:39]):[C:13]([H:40]):[C:14]([H:41]):[C:15]([H:42]):[C:16]:3[H:43])([H:44])[H:45])[H:46])([H:47])[C:17](=[O:18])[N:19]2[C@@:20]1([H])[C:21](=[O:22])[O:23][H:48])([H:50])[H:51].[H][O:32][C:30]([C:28]([C:27]([C:26]([C:25]([C:24]([H:60])([H:61])[H:62])([H:58])[H:59])([H:56])[H:57])([H:54])[H:55])=[O:29])=[O:31].[O:33]=[O:34]>>[C:30](=[O:31])=[O:32].[C:1]1([H:50])([H:51])[C:2]([C:3]([H:35])([H:36])[H:37])=[C:20]([C:21](=[O:22])[O:23][H:48])[N:19]2[C@:5]([H:38])([S:4]1)[C@@:6]([N:7]([C:8](=[O:9])[C:10]([C:11]1:[C:12]([H:39]):[C:13]([H:40]):[C:14]([H:41]):[C:15]([H:42]):[C:16]:1[H:43])([H:44])[H:45])[H:46])([H:47])[C:17]2=[O:18].[H][O:33][C:28]([C:27]([C:26]([C:25]([C:24]([H:60])([H:61])[H:62])([H:58])[H:59])([H:56])[H:57])([H:54])[H:55])=[O:29].[H][O:34][H]