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EVODEX.1-P4576

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H]C1:C([H]):C([H]):C2:C(:C:1[H]):C(C([H])([H])[C@@]([H])(C(=O)[N:6]([C@@:5]([C:4]([C:2]([C:1]([H:45])([H:46])[H:47])([C:3]([H:25])([H:26])[H:27])[H:44])([H:42])[H:43])([C:21](=[O:22])[O:23][H:40])[H:41])[H:39])N([H])[H]):C([H]):N:2[H]>>[H][N:6]([C@@:5]([C:4]([C:2]([C:1]([H:45])([H:46])[H:47])([C:3]([H:25])([H:26])[H:27])[H:44])([H:42])[H:43])([C:21](=[O:22])[O:23][H:40])[H:41])[H:39]

Derived Operators

EVODEX.1-F203 - Elemental Balance

O-1
C-11
N-2
H-10

EVODEX.1-M128 - Mass Difference

-186.0794

EVODEX.1-E905 - Reaction Operator E

Reaction Operator E SMIRKS

[#7:18](-[#6@:13])(-[#6](=[#8])-[#6@@](-[#7](-[H])-[H])(-[#6](-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)(-[H])-[H])-[H])-[H:60]>>[#7:18](-[#6@:13])(-[H:60])-[H]

EVODEX.1-C513 - Reaction Operator C

Reaction Operator C SMIRKS

[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](:[#6]:1-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:3])-[#7](-[H])-[H]):[#6](-[H]):[#7]:2-[H]>>[H]-[#7:3]

EVODEX.1-N646 - Reaction Operator N

Reaction Operator N SMIRKS

[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](:[#6]:1-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:3](-[#6@@:2])-[H:33])-[#7](-[H])-[H]):[#6](-[H]):[#7]:2-[H]>>[H]-[#7:3](-[#6@@:2])-[H:33]

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-R5409

Full Reaction Rendering

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