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EVODEX.1-P628

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=[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]

Derived Operators

EVODEX.1-F62 - Elemental Balance

O-3
C-1
H-2

EVODEX.1-M102 - Mass Difference

-62.00035999999999

EVODEX.1-E599 - 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]>>[#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]

EVODEX.1-C860 - Reaction Operator C

Reaction Operator C SMIRKS

[H]-[#6:12]-[#6:11](-[#16:13])-[#6@@:29]-[H].[H]-[#8]-[#6](=[#8])-[#6:5].[#8]=[#8:34]>>[#6:11](=[#6:29])-[#6:12]-[#16:13].[H]-[#8:34]-[#6:5]

EVODEX.1-N1076 - Reaction Operator N

Reaction Operator N SMIRKS

[H]-[#6:12](-[#6:11]1(-[#6:10])-[#16:13]-[#6@:14]-[#7:28]-[#6@@:29]-1(-[H])-[#6:30])(-[H:35])-[H:36].[H]-[#8]-[#6](=[#8])-[#6:5](-[#6:4])=[#8:6].[#8]=[#8:34]>>[#6:10]-[#6:11]1=[#6:29](-[#6:30])-[#7:28]-[#6@:14]-[#16:13]-[#6:12]-1(-[H:35])-[H:36].[H]-[#8:34]-[#6:5](-[#6:4])=[#8:6]

EVODEX.1-Em283 - Reaction Operator Em

Reaction Operator Em SMIRKS

[H]-[#6:12]-[#6:11]1(-[#6:10])-[#16:13]-[#6:14]-[#7:28]-[#6:29]-1(-[H])-[#6:30]=[#8:31].[#8]-[#6](=[#8])-[#6:5](-[#6:4])=[#8:6].[#8]=[#8:34]>>[#6:10]-[#6:11]1=[#6:29](-[#6:30]=[#8:31])-[#7:28]-[#6:14]-[#16:13]-[#6:12]-1.[H]-[#8:34]-[#6:5](-[#6:4])=[#8:6]

EVODEX.1-Cm201 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[H]-[#6:12]-[#6:11](-[#16:13])-[#6:29]-[H].[#6]-[#6:5].[#8]=[#8:34]>>[#6:11](=[#6:29])-[#6:12]-[#16:13].[H]-[#8:34]-[#6:5]

EVODEX.1-Nm281 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[H]-[#6:12]-[#6:11]1(-[#6:10])-[#16:13]-[#6:14]-[#7:28]-[#6:29]-1(-[H])-[#6:30].[#8]-[#6](=[#8])-[#6:5](-[#6:4])=[#8:6].[#8]=[#8:34]>>[#6:10]-[#6:11]1=[#6:29](-[#6:30])-[#7:28]-[#6:14]-[#16:13]-[#6:12]-1.[H]-[#8:34]-[#6:5](-[#6:4])=[#8:6]

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]