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EVODEX.1-P5081

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H][N:10]([C:9]([C:7]([N:6]([C@@:5]([C:4]([C:2]([C:1]([H:108])([H:109])[H:110])([C:3]([H:76])([H:77])[H:78])[H:107])([H:105])[H:106])([C:11](=[O:12])[N:13]([C:14]([C:15](=[O:16])[N:17]([C@@:18]([C:19]([C:20]([C:21]([N:22]([H:84])[H:85])=[O:23])([H:86])[H:87])([H:88])[H:89])([C:24](=[O:25])[N:26]([C:27]([C:28]([N:29]([C:30]1:[C:31]([H:90]):[C:32]([H:91]):[C:33]([N+:34](=[O:35])[O-:36]):[C:37]([H:92]):[C:38]:1[N+:39](=[O:40])[O-:41])[H:93])([H:94])[H:95])([H:96])[H:97])[H:98])[H:99])[H:100])([H:101])[H:102])[H:103])[H:104])[H:83])=[O:8])([H:81])[H:82])[H:79]>>[H]N=C(N([H])[H])N([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)[N:10]([C:9]([C:7]([N:6]([C@@:5]([C:4]([C:2]([C:1]([H:108])([H:109])[H:110])([C:3]([H:76])([H:77])[H:78])[H:107])([H:105])[H:106])([C:11](=[O:12])[N:13]([C:14]([C:15](=[O:16])[N:17]([C@@:18]([C:19]([C:20]([C:21]([N:22]([H:84])[H:85])=[O:23])([H:86])[H:87])([H:88])[H:89])([C:24](=[O:25])[N:26]([C:27]([C:28]([N:29]([C:30]1:[C:31]([H:90]):[C:32]([H:91]):[C:33]([N+:34](=[O:35])[O-:36]):[C:37]([H:92]):[C:38]:1[N+:39](=[O:40])[O-:41])[H:93])([H:94])[H:95])([H:96])[H:97])[H:98])[H:99])[H:100])([H:101])[H:102])[H:103])[H:104])[H:83])=[O:8])([H:81])[H:82])[H:79])N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C1:C([H]):C([H]):C([H]):C([H]):C:1N([H])[H])C([H])([H])[H]

Derived Operators

EVODEX.1-F520 - Elemental Balance

O5
C20
N8
H28

EVODEX.1-M493 - Mass Difference

460.21854

EVODEX.1-E1338 - Reaction Operator E

Reaction Operator E SMIRKS

[#7:35](-[#6:36])(-[H:141])-[H]>>[#6](-[#6@](-[#7](-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#7](-[H])-[H])-[H])(-[#6](=[#8])-[#7](-[#6](-[#6](=[#8])-[#7](-[#6](-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#6](-[#6](-[#7](-[#6](=[#7]-[H])-[#7](-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#7:35](-[#6:36])-[H:141])-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])(-[H])-[H]

EVODEX.1-C636 - Reaction Operator C

Reaction Operator C SMIRKS

[H]-[#7:35]>>[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:35])-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#7](-[H])-[H])-[#6](-[H])(-[H])-[H]

EVODEX.1-N791 - Reaction Operator N

Reaction Operator N SMIRKS

[H]-[#7:35](-[#6:36])-[H:137]>>[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:35](-[#6:36])-[H:137])-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#7](-[H])-[H])-[#6](-[H])(-[H])-[H]

EVODEX.1-Em4 - Reaction Operator Em

Reaction Operator Em SMIRKS

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

EVODEX.1-Cm5 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[H]-[#7:6]>>[#6]-[#7:6]

EVODEX.1-Nm4 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

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

Source Full Reactions

EVODEX.1-R5854

Full Reaction Rendering

[H][N:10]([C:9]([C:7]([N:6]([C@@:5]([C:4]([C:2]([C:1]([H:108])([H:109])[H:110])([C:3]([H:76])([H:77])[H:78])[H:107])([H:105])[H:106])([C:11](=[O:12])[N:13]([C:14]([C:15](=[O:16])[N:17]([C@@:18]([C:19]([C:20]([C:21]([N:22]([H:84])[H:85])=[O:23])([H:86])[H:87])([H:88])[H:89])([C:24](=[O:25])[N:26]([C:27]([C:28]([N:29]([C:30]1:[C:31]([H:90]):[C:32]([H:91]):[C:33]([N+:34](=[O:35])[O-:36]):[C:37]([H:92]):[C:38]:1[N+:39](=[O:40])[O-:41])[H:93])([H:94])[H:95])([H:96])[H:97])[H:98])[H:99])[H:100])([H:101])[H:102])[H:103])[H:104])[H:83])=[O:8])([H:81])[H:82])[H:79].[C:42]([C@:43]([N:44]([C:45](=[O:46])[C:47]1:[C:48]([H:111]):[C:49]([H:112]):[C:50]([H:113]):[C:51]([H:114]):[C:52]:1[N:53]([H:115])[H:116])[H:117])([C:54](=[O:55])[N:56]([C:57]([C:58](=[O:59])[N:60]([C:61]([C:62](=[O:63])[N:64]([C@@:65]([C:66]([C:67]([C:68]([N:69]([C:70](=[N:71][H:118])[N:72]([H:119])[H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])([C:73](=[O:74])[O:75][H:128])[H:129])[H:130])([H:131])[H:132])[H:133])([H:134])[H:135])[H:136])[H:137])([H:138])([H:139])[H:140]>>[C:1]([C:2]([C:3]([H:76])([H:77])[H:78])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C:9]([N:10]([C:73]([C@@:65]([N:64]([C:62]([C:61]([N:60]([C:58]([C:57]([N:56]([C:54]([C@:43]([C:42]([H:138])([H:139])[H:140])([N:44]([C:45](=[O:46])[C:47]1:[C:48]([H:111]):[C:49]([H:112]):[C:50]([H:113]):[C:51]([H:114]):[C:52]:1[N:53]([H:115])[H:116])[H:117])[H:137])=[O:55])[H:136])([H:134])[H:135])=[O:59])[H:133])([H:131])[H:132])=[O:63])[H:130])([C:66]([C:67]([C:68]([N:69]([C:70](=[N:71][H:118])[N:72]([H:119])[H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:129])=[O:74])[H:79])([H:81])[H:82])[H:83])([C:11](=[O:12])[N:13]([C:14]([C:15](=[O:16])[N:17]([C@@:18]([C:19]([C:20]([C:21]([N:22]([H:84])[H:85])=[O:23])([H:86])[H:87])([H:88])[H:89])([C:24](=[O:25])[N:26]([C:27]([C:28]([N:29]([C:30]1:[C:31]([H:90]):[C:32]([H:91]):[C:33]([N+:34](=[O:35])[O-:36]):[C:37]([H:92]):[C:38]:1[N+:39](=[O:40])[O-:41])[H:93])([H:94])[H:95])([H:96])[H:97])[H:98])[H:99])[H:100])([H:101])[H:102])[H:103])[H:104])([H:105])[H:106])[H:107])([H:108])([H:109])[H:110].[H][O:75][H:128]