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EVODEX.1-P4885

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:15]([C@@:16]([C:17]([C:18]2:[C:19]([H:41]):[N:20]:[C:21]([H:42]):[N:22]:2[H:43])([H:44])[H:45])([C:23](=[O:24])[O:25][H:46])[H:47])[H:48])C([H])([H])C2:C([H]):C([H]):C([H]):C([H]):C:2[H]):C([H]):C:1[H]>>[H][N:15]([C@@:16]([C:17]([C:18]1:[C:19]([H:41]):[N:20]:[C:21]([H:42]):[N:22]:1[H:43])([H:44])[H:45])([C:23](=[O:24])[O:25][H:46])[H:47])[H:48]

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-R5676

Full Reaction Rendering

[O:2]=[C:3]([N:4]([C@@:5]([C:6]([C:7]1:[C:8]([H:34]):[C:9]([H:35]):[C:10]([H:36]):[C:11]([H:37]):[C:12]:1[H:38])([H:39])[H:40])([C:13](=[O:14])[N:15]([C@@:16]([C:17]([C:18]1:[C:19]([H:41]):[N:20]:[C:21]([H:42]):[N:22]:1[H:43])([H:44])[H:45])([C:23](=[O:24])[O:25][H:46])[H:47])[H:48])[H:49])[H:50])[O:26][C:27]([C:28]1:[C:29]([H:51]):[C:30]([H:52]):[C:31]([H:53]):[C:32]([H:54]):[C:33]:1[H:55])([H:56])[H:57].[H][O:1][H:58]>>[H][N:15]([C@@:16]([C:17]([C:18]1:[C:19]([H:41]):[N:20]:[C:21]([H:42]):[N:22]:1[H:43])([H:44])[H:45])([C:23](=[O:24])[O:25][H:46])[H:47])[H:48].[O:1]([C:13]([C@@:5]([N:4]([C:3](=[O:2])[O:26][C:27]([C:28]1:[C:29]([H:51]):[C:30]([H:52]):[C:31]([H:53]):[C:32]([H:54]):[C:33]:1[H:55])([H:56])[H:57])[H:50])([C:6]([C:7]1:[C:8]([H:34]):[C:9]([H:35]):[C:10]([H:36]):[C:11]([H:37]):[C:12]:1[H:38])([H:39])[H:40])[H:49])=[O:14])[H:58]