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EVODEX.1-P4886

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H]C1:C([H]):C([H]):C(C([H])([H])OC(=O)N([H])[C@]([H])(C(=O)[N:7]([C:6]([C:5]([C:3](=[O:2])[O:4][H:29])([H:49])[H:50])([H:47])[H:48])[H:46])C([H])([H])C2:C([H]):C([H]):C([H]):C([H]):C:2[H]):C([H]):C:1[H]>>[H][N:7]([C:6]([C:5]([C:3](=[O:2])[O:4][H:29])([H:49])[H:50])([H:47])[H:48])[H:46]

Derived Operators

EVODEX.1-F503 - Elemental Balance

O-3
C-17
N-1
H-15

EVODEX.1-M476 - Mass Difference

-281.10525

EVODEX.1-E1321 - Reaction Operator E

Reaction Operator E SMIRKS

[#7:13](-[#6@:5])(-[#6](=[#8])-[#6@](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#8]-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])-[H])-[H])-[H:59]>>[#7:13](-[#6@:5])(-[H:59])-[H]

EVODEX.1-C614 - Reaction Operator C

Reaction Operator C SMIRKS

[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#8]-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:13])-[#6](-[H])(-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:13]

EVODEX.1-N769 - Reaction Operator N

Reaction Operator N SMIRKS

[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#8]-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:13](-[#6@:5])-[H:59])-[#6](-[H])(-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:13](-[#6@:5])-[H:59]

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-R5677

Full Reaction Rendering

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