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EVODEX.1-P4817

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H]OC1:C([H]):C([H]):C(C([H])([H])[C@@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)[N:9]([C:8]2:[C:7]([H:36]):[C:6]3:[C:31](:[C:30]([H:56]):[C:29]:2[H:55])[C:2]([C:1]([H:57])([H:58])[H:59])=[C:3]([H:33])[C:4]([H:34])([H:35])[O:5]3)[H:54])N([H])[H]):C([H]):C:1[H]>>[H][N:9]([C:8]1:[C:7]([H:36]):[C:6]2:[C:31](:[C:30]([H:56]):[C:29]:1[H:55])[C:2]([C:1]([H:57])([H:58])[H:59])=[C:3]([H:33])[C:4]([H:34])([H:35])[O:5]2)[H:54]

Derived Operators

EVODEX.1-F473 - Elemental Balance

C-14
N-2
O-3
H-16

EVODEX.1-M452 - Mass Difference

-260.11618

EVODEX.1-E1287 - Reaction Operator E

Reaction Operator E SMIRKS

[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#6](=[#8])-[#7]1-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@]-1(-[#6](=[#8])-[#7:20](-[#6@@:21])-[H:69])-[H])-[H])(-[H])-[H]>>[#7:20](-[#6@@:21])(-[H:69])-[H]

EVODEX.1-C601 - Reaction Operator C

Reaction Operator C SMIRKS

[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7]2-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@]-2(-[H])-[#6](=[#8])-[#7:20])-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:20]

EVODEX.1-N758 - Reaction Operator N

Reaction Operator N SMIRKS

[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7]2-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@]-2(-[H])-[#6](=[#8])-[#7:20](-[#6@@:21])-[H:69])-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:20](-[#6@@:21])-[H:69]

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-R5617

Full Reaction Rendering

[C:1]([C:2]1=[C:3]([H:33])[C:4]([H:34])([H:35])[O:5][C:6]2:[C:7]([H:36]):[C:8]([N:9]([C:10](=[O:11])[C@:12]3([H:37])[C:13]([H:38])([H:39])[C:14]([H:40])([H:41])[C:15]([H:42])([H:43])[N:16]3[C:17](=[O:18])[C@@:19]([N:20]([H:44])[H:45])([C:21]([C:22]3:[C:23]([H:46]):[C:24]([H:47]):[C:25]([O:26][H:48]):[C:27]([H:49]):[C:28]:3[H:50])([H:51])[H:52])[H:53])[H:54]):[C:29]([H:55]):[C:30]([H:56]):[C:31]:21)([H:57])([H:58])[H:59].[H][O:32][H:60]>>[C:10](=[O:11])([C@:12]1([H:37])[C:13]([H:38])([H:39])[C:14]([H:40])([H:41])[C:15]([H:42])([H:43])[N:16]1[C:17](=[O:18])[C@@:19]([N:20]([H:44])[H:45])([C:21]([C:22]1:[C:23]([H:46]):[C:24]([H:47]):[C:25]([O:26][H:48]):[C:27]([H:49]):[C:28]:1[H:50])([H:51])[H:52])[H:53])[O:32][H:60].[H][N:9]([C:8]1:[C:7]([H:36]):[C:6]2:[C:31](:[C:30]([H:56]):[C:29]:1[H:55])[C:2]([C:1]([H:57])([H:58])[H:59])=[C:3]([H:33])[C:4]([H:34])([H:35])[O:5]2)[H:54]