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EVODEX.1-P4737

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H]C1:C([H]):C([H]):C2:C([H]):C(N([H])[C:3](=[O:2])[C@:15]([C:16]([S:17][H:34])([H:35])[H:36])([N:18]([C:19]([C:20]3:[C:21]([H:37]):[C:22]([H:38]):[C:23]([H:39]):[C:24]([H:40]):[C:25]:3[H:41])([H:42])[H:43])[H:44])[H:45]):C([H]):C([H]):C:2:C:1[H]>>[H]O[C:3](=[O:2])[C@:15]([C:16]([S:17][H:34])([H:35])[H:36])([N:18]([C:19]([C:20]1:[C:21]([H:37]):[C:22]([H:38]):[C:23]([H:39]):[C:24]([H:40]):[C:25]:1[H:41])([H:42])[H:43])[H:44])[H:45]

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-R5551

Full Reaction Rendering

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