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EVODEX.1-P320

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[C:1](=[C:2]1[C:3]([H:37])([H:38])[C@:4]23[C:5]([H:39])([H:40])[C@@:6]1([O:7][H:41])[C:8]([H:42])([H:43])[C:9]([H:44])([H:45])[C@@:10]2([H:46])[C@@:11]12[C:12]([H:47])([H:48])[C:13]([H:49])=[C:14]([H:50])[C@@:15]([C:16]([H:51])([H:52])[H:53])([C:17](=[O:18])[O:19]1)[C@@:20]2([H:54])[C@@:21]3([C:22](=[O:23])[O:24][H:55])[H:56])([H:57])[H:58].O=[O:36]>>[C:1](=[C:2]1[C:3]([H:37])([H:38])[C@:4]23[C:5]([H:39])([H:40])[C@@:6]1([O:7][H:41])[C:8]([H:42])([H:43])[C:9]([H:44])([H:45])[C@@:10]2([H:46])[C@@:11]12[C:12]([H:47])([H:48])[C@@:13]4([H:49])[C@@:14]([H:50])([C@@:15]([C:16]([H:51])([H:52])[H:53])([C:17](=[O:18])[O:19]1)[C@@:20]2([H:54])[C@@:21]3([C:22](=[O:23])[O:24][H:55])[H:56])[O:36]4)([H:57])[H:58]

Derived Operators

EVODEX.1-F12 - Elemental Balance

O-1

EVODEX.1-M9 - Mass Difference

-15.9949

EVODEX.1-E445 - Reaction Operator E

Reaction Operator E SMIRKS

[#6:1]-[#6:2](=[#6:3](-[#6:4])-[H:123])-[H:124].[#8]=[#8:79]>>[#6:1]-[#6:2]1(-[H:124])-[#6:3](-[#6:4])(-[H:123])-[#8:79]-1

EVODEX.1-C91 - Reaction Operator C

Reaction Operator C SMIRKS

[#6:19]=[#6:20].[#8]=[#8:69]>>[#8:69]1-[#6@@:19]-[#6@@:20]-1

EVODEX.1-N123 - Reaction Operator N

Reaction Operator N SMIRKS

[#6:2]-[#6:3](=[#6:4](-[#6:5])-[H:55])-[H:56].[#8]=[#8:52]>>[#6:2]-[#6@:3]1(-[H:56])-[#6@@:4](-[#6:5])(-[H:55])-[#8:52]-1

EVODEX.1-Em204 - Reaction Operator Em

Reaction Operator Em SMIRKS

[#6:2]-[#6:3]=[#6:4]-[#6:5].[#8]=[#8:52]>>[#6:2]-[#6:3]1-[#6:4](-[#6:5])-[#8:52]-1

EVODEX.1-Cm117 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[#6:19]=[#6:20].[#8]=[#8:69]>>[#6:19]1-[#6:20]-[#8:69]-1

EVODEX.1-Nm204 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[#6:2]-[#6:3]=[#6:4]-[#6:5].[#8]=[#8:52]>>[#6:2]-[#6:3]1-[#6:4](-[#6:5])-[#8:52]-1

Source Full Reactions

EVODEX.1-R350

Full Reaction Rendering

[C:1](=[C:2]1[C:3]([H:37])([H:38])[C@:4]23[C:5]([H:39])([H:40])[C@@:6]1([O:7][H:41])[C:8]([H:42])([H:43])[C:9]([H:44])([H:45])[C@@:10]2([H:46])[C@@:11]12[C:12]([H:47])([H:48])[C:13]([H:49])=[C:14]([H:50])[C@@:15]([C:16]([H:51])([H:52])[H:53])([C:17](=[O:18])[O:19]1)[C@@:20]2([H:54])[C@@:21]3([C:22](=[O:23])[O:24][H:55])[H:56])([H:57])[H:58].[H][O:34][C:32]([C:30]([C:29]([C:28]([C:26](=[O:25])[O:27][H:59])([H:63])[H:64])([H:61])[H:62])=[O:31])=[O:33].[O:35]=[O:36]>>[C:32](=[O:33])=[O:34].[C:1](=[C:2]1[C:3]([H:37])([H:38])[C@:4]23[C:5]([H:39])([H:40])[C@@:6]1([O:7][H:41])[C:8]([H:42])([H:43])[C:9]([H:44])([H:45])[C@@:10]2([H:46])[C@@:11]12[C:12]([H:47])([H:48])[C@@:13]4([H:49])[C@@:14]([H:50])([C@@:15]([C:16]([H:51])([H:52])[H:53])([C:17](=[O:18])[O:19]1)[C@@:20]2([H:54])[C@@:21]3([C:22](=[O:23])[O:24][H:55])[H:56])[O:36]4)([H:57])[H:58].[H][O:35][C:30]([C:29]([C:28]([C:26](=[O:25])[O:27][H:59])([H:63])[H:64])([H:61])[H:62])=[O:31]