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EVODEX.1-P4744

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H]C1:C([H]):C([H]):C2:C([H]):C(N([H])[C:13]([C@:2]([C:1]([H:50])([H:51])[H:52])([N:3]([C:4](=[O:5])[C@@:6]([N:7]([H:27])[H:28])([C:8]([C:9]([C:10]([C:11]([N:12]([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[H:39])[H:40])[H:49])=[O:14]):C([H]):C([H]):C:2:C:1[H]>>[H]O[C:13]([C@:2]([C:1]([H:50])([H:51])[H:52])([N:3]([C:4](=[O:5])[C@@:6]([N:7]([H:27])[H:28])([C:8]([C:9]([C:10]([C:11]([N:12]([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])[H:39])[H:40])[H:49])=[O:14]

Derived Operators

EVODEX.1-F477 - Elemental Balance

O1
C-10
N-1
H-7

EVODEX.1-M456 - Mass Difference

-125.06301

EVODEX.1-E1291 - Reaction Operator E

Reaction Operator E SMIRKS

[#6:27](-[#6@@:19])(=[#8:28])-[#7](-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2:[#6]:1-[H])-[H]>>[#8](-[#6:27](-[#6@@:19])=[#8:28])-[H]

EVODEX.1-C567 - Reaction Operator C

Reaction Operator C SMIRKS

[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[H]):[#6](-[#7](-[H])-[#6:5]):[#6](-[H]):[#6](-[H]):[#6]:2:[#6]:1-[H]>>[H]-[#8]-[#6:5]

EVODEX.1-N720 - Reaction Operator N

Reaction Operator N SMIRKS

[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[H]):[#6](-[#7](-[H])-[#6:5](-[#6:4])=[#8:6]):[#6](-[H]):[#6](-[H]):[#6]:2:[#6]:1-[H]>>[H]-[#8]-[#6:5](-[#6:4])=[#8:6]

EVODEX.1-Em3 - Reaction Operator Em

Reaction Operator Em SMIRKS

[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]

EVODEX.1-Cm4 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[#7]-[#6:42]>>[#8]-[#6:42]

EVODEX.1-Nm3 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]

Source Full Reactions

EVODEX.1-R5557

Full Reaction Rendering

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