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EVODEX.1-P373

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H][C:1]([C:2]1=[C:3]([C:4](=[O:5])[O:6][H:27])[N:7]2[C:8](=[O:9])[C@:10]([N:11]([H:28])[H:29])([H:30])[C@@:12]2([H:31])[S:13][C:14]1([H:32])[H:33])([H:34])[H:35].[H]OC(=O)[C:20]([C:19]([C:18]([C:16](=[O:15])[O:17][H:37])([H:41])[H:42])([H:39])[H:40])=[O:21].[O:25]=[O:26]>>[H][O:25][C:1]([C:2]1=[C:3]([C:4](=[O:5])[O:6][H:27])[N:7]2[C:8](=[O:9])[C@:10]([N:11]([H:28])[H:29])([H:30])[C@@:12]2([H:31])[S:13][C:14]1([H:32])[H:33])([H:34])[H:35].[H][O:26][C:20]([C:19]([C:18]([C:16](=[O:15])[O:17][H:37])([H:41])[H:42])([H:39])[H:40])=[O:21]

Derived Operators

EVODEX.1-F55 - Elemental Balance

O-2
C-1

EVODEX.1-M14 - Mass Difference

-43.9898

EVODEX.1-E580 - Reaction Operator E

Reaction Operator E SMIRKS

[#6:4](-[#6@:3])(-[H:22])(-[H:23])-[H].[#6:14]-[#6:15](=[#8:16])-[#6](=[#8])-[#8]-[H].[#8:20]=[#8:21]>>[#6:4](-[#6@:3])(-[#8:20]-[H])(-[H:22])-[H:23].[#6:14]-[#6:15](=[#8:16])-[#8:21]-[H]

EVODEX.1-C55 - Reaction Operator C

Reaction Operator C SMIRKS

[H]-[#6:5].[H]-[#8]-[#6](=[#8])-[#6:19].[#8:24]=[#8:25]>>[H]-[#8:24]-[#6:5].[H]-[#8:25]-[#6:19]

EVODEX.1-N168 - Reaction Operator N

Reaction Operator N SMIRKS

[H]-[#6:1](-[#6:2])(-[H:27])-[H:28].[H]-[#8]-[#6](=[#8])-[#6:15](-[#6:14])=[#8:16].[#8:20]=[#8:21]>>[H]-[#8:20]-[#6:1](-[#6:2])(-[H:27])-[H:28].[H]-[#8:21]-[#6:15](-[#6:14])=[#8:16]

EVODEX.1-Em250 - Reaction Operator Em

Reaction Operator Em SMIRKS

[H]-[#6:1]-[#6:2].[#8]-[#6](=[#8])-[#6:15](-[#6:14])=[#8:16].[#8:20]=[#8:21]>>[H]-[#8:20]-[#6:1]-[#6:2].[H]-[#8:21]-[#6:15](-[#6:14])=[#8:16]

EVODEX.1-Cm92 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[H]-[#6:5].[#6]-[#6:19].[#8:24]=[#8:25]>>[H]-[#8:24]-[#6:5].[H]-[#8:25]-[#6:19]

EVODEX.1-Nm248 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[H]-[#6:1]-[#6:2].[#8]-[#6](=[#8])-[#6:15](-[#6:14])=[#8:16].[#8:20]=[#8:21]>>[H]-[#8:20]-[#6:1]-[#6:2].[H]-[#8:21]-[#6:15](-[#6:14])=[#8:16]

Source Full Reactions

EVODEX.1-R379

Full Reaction Rendering

[H][C:1]([C:2]1=[C:3]([C:4](=[O:5])[O:6][H:27])[N:7]2[C:8](=[O:9])[C@:10]([N:11]([H:28])[H:29])([H:30])[C@@:12]2([H:31])[S:13][C:14]1([H:32])[H:33])([H:34])[H:35].[H][O:24][C:22]([C:20]([C:19]([C:18]([C:16](=[O:15])[O:17][H:37])([H:41])[H:42])([H:39])[H:40])=[O:21])=[O:23].[O:25]=[O:26]>>[C:22](=[O:23])=[O:24].[H][O:25][C:1]([C:2]1=[C:3]([C:4](=[O:5])[O:6][H:27])[N:7]2[C:8](=[O:9])[C@:10]([N:11]([H:28])[H:29])([H:30])[C@@:12]2([H:31])[S:13][C:14]1([H:32])[H:33])([H:34])[H:35].[H][O:26][C:20]([C:19]([C:18]([C:16](=[O:15])[O:17][H:37])([H:41])[H:42])([H:39])[H:40])=[O:21]