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EVODEX.1-P4635

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H]OC(=O)C([H])([H])[C@@]([H])(C(=O)[N:17]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:52])([H:53])[H:54])([H:50])[H:51])([H:48])[H:49])([C:26](=[O:27])[O:28][H:46])[H:47])[H:45])=[O:8])([C:10]([C:11]1:[C:12]([H:30]):[C:13]([H:31]):[C:14]([H:32]):[C:15]([H:33]):[C:16]:1[H:34])([H:35])[H:36])[H:44])[H:43])N([H])[H]>>[H][N:17]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:52])([H:53])[H:54])([H:50])[H:51])([H:48])[H:49])([C:26](=[O:27])[O:28][H:46])[H:47])[H:45])=[O:8])([C:10]([C:11]1:[C:12]([H:30]):[C:13]([H:31]):[C:14]([H:32]):[C:15]([H:33]):[C:16]:1[H:34])([H:35])[H:36])[H:44])[H:43]

Derived Operators

EVODEX.1-F220 - Elemental Balance

O-3
C-4
N-1
H-5

EVODEX.1-M72 - Mass Difference

-115.02695

EVODEX.1-E929 - Reaction Operator E

Reaction Operator E SMIRKS

[#7](-[#6@@](-[#6](-[#6](=[#8])-[#8]-[H])(-[H])-[H])(-[#6](=[#8])-[#7:9](-[#6:10])-[H:62])-[H])(-[H])-[H]>>[#7:9](-[#6:10])(-[H:62])-[H]

EVODEX.1-C558 - Reaction Operator C

Reaction Operator C SMIRKS

[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:18])-[#7](-[H])-[H]>>[H]-[#7:18]

EVODEX.1-N711 - Reaction Operator N

Reaction Operator N SMIRKS

[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:18](-[#6@:13])-[H:49])-[#7](-[H])-[H]>>[H]-[#7:18](-[#6@:13])-[H:49]

EVODEX.1-Em1 - Reaction Operator Em

Reaction Operator Em SMIRKS

[#6]-[#6](=[#8])-[#7:7]-[#6:8]>>[H]-[#7:7]-[#6:8]

EVODEX.1-Cm1 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[#6]-[#7:7]>>[H]-[#7:7]

EVODEX.1-Nm1 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[#6]-[#6](=[#8])-[#7:7]-[#6:8]>>[H]-[#7:7]-[#6:8]

Source Full Reactions

EVODEX.1-R5458

Full Reaction Rendering

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