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EVODEX.1-P2300

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H][O:15][C:14]1:[C:13]([H:65]):[C:12]([C:11](=[C:8]([C:6]([N:3]([C:2]([C:1]([H:72])([H:73])[H:74])([H:70])[H:71])[C:4]([C:5]([H:60])([H:61])[H:62])([H:63])[H:64])=[O:7])[C:9]#[N:10])[H:69]):[C:22]([H:68]):[C:18]([N+:19](=[O:20])[O-:21]):[C:16]:1[O:17][H:67]>>[H]OC(=O)[C@@]1([H])O[C@@]([H])([O:15][C:14]2:[C:13]([H:65]):[C:12]([C:11](=[C:8]([C:6]([N:3]([C:2]([C:1]([H:72])([H:73])[H:74])([H:70])[H:71])[C:4]([C:5]([H:60])([H:61])[H:62])([H:63])[H:64])=[O:7])[C:9]#[N:10])[H:69]):[C:22]([H:68]):[C:18]([N+:19](=[O:20])[O-:21]):[C:16]:2[O:17][H:67])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

Derived Operators

EVODEX.1-F402 - Elemental Balance

O6
C6
H8

EVODEX.1-M568 - Mass Difference

176.03204

EVODEX.1-E813 - Reaction Operator E

Reaction Operator E SMIRKS

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

EVODEX.1-C379 - Reaction Operator C

Reaction Operator C SMIRKS

[H]-[#8:52]>>[H]-[#8]-[#6](=[#8])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#8:52])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H]

EVODEX.1-N451 - Reaction Operator N

Reaction Operator N SMIRKS

[H]-[#8:52]-[#6:51]>>[H]-[#8]-[#6](=[#8])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#8:52]-[#6:51])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H]

EVODEX.1-Em12 - Reaction Operator Em

Reaction Operator Em SMIRKS

[H]-[#8:36]-[#6:37]>>[#8]-[#6](-[H])(-[#8:36]-[#6:37])-[#6]

EVODEX.1-Cm7 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[H]-[#8:28]>>[#6]-[#8:28]

EVODEX.1-Nm16 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[H]-[#8:36]-[#6:37]>>[#8]-[#6](-[H])(-[#8:36]-[#6:37])-[#6]

Source Full Reactions

EVODEX.1-R3027

Full Reaction Rendering

[H][O:15][C:14]1:[C:13]([H:65]):[C:12]([C:11](=[C:8]([C:6]([N:3]([C:2]([C:1]([H:72])([H:73])[H:74])([H:70])[H:71])[C:4]([C:5]([H:60])([H:61])[H:62])([H:63])[H:64])=[O:7])[C:9]#[N:10])[H:69]):[C:22]([H:68]):[C:18]([N+:19](=[O:20])[O-:21]):[C:16]:1[O:17][H:67].[O:23]=[C:24]([O:25][H:75])[C@@:26]1([H:76])[O:27][C@@:28]([O:29][P:30](=[O:31])([O:32][H:77])[O:33][P:34](=[O:35])([O:36][H:78])[O:37][C:38]([C@@:39]2([H:79])[O:40][C@:41]([N:42]3:[C:43]([H:80]):[C:44]([H:81]):[C:45](=[O:46]):[N:47]([H:82]):[C:48]:3=[O:49])([H:83])[C@@:50]([O:51][H:84])([H:85])[C@@:52]2([O:53][H:86])[H:87])([H:88])[H:89])([H:90])[C@@:54]([O:55][H:91])([H:92])[C@:56]([O:57][H:93])([H:94])[C@@:58]1([O:59][H:95])[H:96]>>[C:1]([C:2]([N:3]([C:4]([C:5]([H:60])([H:61])[H:62])([H:63])[H:64])[C:6](=[O:7])[C:8]([C:9]#[N:10])=[C:11]([C:12]1:[C:13]([H:65]):[C:14]([O:15][C@:28]2([H:90])[O:27][C@@:26]([C:24](=[O:23])[O:25][H:75])([H:76])[C@:58]([O:59][H:95])([H:96])[C@@:56]([O:57][H:93])([H:94])[C@:54]2([O:55][H:91])[H:92]):[C:16]([O:17][H:67]):[C:18]([N+:19](=[O:20])[O-:21]):[C:22]:1[H:68])[H:69])([H:70])[H:71])([H:72])([H:73])[H:74].[H][O:29][P:30](=[O:31])([O:32][H:77])[O:33][P:34](=[O:35])([O:36][H:78])[O:37][C:38]([C@@:39]1([H:79])[O:40][C@:41]([N:42]2:[C:43]([H:80]):[C:44]([H:81]):[C:45](=[O:46]):[N:47]([H:82]):[C:48]:2=[O:49])([H:83])[C@@:50]([O:51][H:84])([H:85])[C@@:52]1([O:53][H:86])[H:87])([H:88])[H:89]