EVODEX Logo

EVODEX.1-P4644

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:3]([C@@:2]([C:1]([H:36])([H:37])[H:38])([C:18](=[O:19])[O:20][H:34])[H:35])[H:33])N([H])[H]):C([H]):N:2[H]>>[H][N:3]([C@@:2]([C:1]([H:36])([H:37])[H:38])([C:18](=[O:19])[O:20][H:34])[H:35])[H:33]

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-R5467

Full Reaction Rendering

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