EVODEX Logo

EVODEX.1-P4605

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H]C1:C([H]):C([H]):C(C([H])([H])[C@@]([H])(C(=O)[N:12]([C:13]2:[C:14]([H:31]):[C:15]([H:32]):[C:16]3:[C:17]([H:33]):[C:18]([H:34]):[C:19]([H:35]):[C:20]([H:36]):[C:21]:3:[C:22]:2[H:37])[H:38])N([H])[H]):C([H]):C:1[H]>>[H][N:12]([C:13]1:[C:14]([H:31]):[C:15]([H:32]):[C:16]2:[C:17]([H:33]):[C:18]([H:34]):[C:19]([H:35]):[C:20]([H:36]):[C:21]:2:[C:22]:1[H:37])[H:38]

Derived Operators

EVODEX.1-F227 - Elemental Balance

C-9
N-1
O-1
H-9

EVODEX.1-M571 - Mass Difference

-147.06847

EVODEX.1-E897 - Reaction Operator E

Reaction Operator E SMIRKS

[#7:22](-[#6@:14])(-[#6](=[#8])-[#6@@](-[#7](-[H])-[H])(-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])-[H])-[H:68]>>[#7:22](-[#6@:14])(-[H:68])-[H]

EVODEX.1-C560 - Reaction Operator C

Reaction Operator C SMIRKS

[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:12])-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:12]

EVODEX.1-N713 - Reaction Operator N

Reaction Operator N SMIRKS

[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:12](-[#6@@:13])-[H:61])-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:12](-[#6@@:13])-[H:61]

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-R5432

Full Reaction Rendering

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