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EVODEX.1-P5083

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H][N:10]([C:9]([C:7]([N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:106])([H:107])[H:108])([H:104])[H:105])([H:102])[H:103])([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:81])[H:82])=[O:23])([H:83])[H:84])([H:85])[H:86])([C:24](=[O:25])[N:26]([C:27]([C:28]([N:29]([C:30]1:[C:31]([H:87]):[C:32]([H:88]):[C:33]([N+:34](=[O:35])[O-:36]):[C:37]([H:89]):[C:38]:1[N+:39](=[O:40])[O-:41])[H:90])([H:91])[H:92])([H:93])[H:94])[H:95])[H:96])[H:97])([H:98])[H:99])[H:100])[H:101])[H:80])=[O:8])([H:78])[H:79])[H:76]>>[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:3]([S:2][C:1]([H:106])([H:107])[H:108])([H:104])[H:105])([H:102])[H:103])([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:81])[H:82])=[O:23])([H:83])[H:84])([H:85])[H:86])([C:24](=[O:25])[N:26]([C:27]([C:28]([N:29]([C:30]1:[C:31]([H:87]):[C:32]([H:88]):[C:33]([N+:34](=[O:35])[O-:36]):[C:37]([H:89]):[C:38]:1[N+:39](=[O:40])[O-:41])[H:90])([H:91])[H:92])([H:93])[H:94])[H:95])[H:96])[H:97])([H:98])[H:99])[H:100])[H:101])[H:80])=[O:8])([H:78])[H:79])[H:76])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-R5856

Full Reaction Rendering

[H][N:10]([C:9]([C:7]([N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:106])([H:107])[H:108])([H:104])[H:105])([H:102])[H:103])([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:81])[H:82])=[O:23])([H:83])[H:84])([H:85])[H:86])([C:24](=[O:25])[N:26]([C:27]([C:28]([N:29]([C:30]1:[C:31]([H:87]):[C:32]([H:88]):[C:33]([N+:34](=[O:35])[O-:36]):[C:37]([H:89]):[C:38]:1[N+:39](=[O:40])[O-:41])[H:90])([H:91])[H:92])([H:93])[H:94])[H:95])[H:96])[H:97])([H:98])[H:99])[H:100])[H:101])[H:80])=[O:8])([H:78])[H:79])[H:76].[C:42]([C@:43]([N:44]([C:45](=[O:46])[C:47]1:[C:48]([H:109]):[C:49]([H:110]):[C:50]([H:111]):[C:51]([H:112]):[C:52]:1[N:53]([H:113])[H:114])[H:115])([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:116])[N:72]([H:117])[H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([C:73](=[O:74])[O:75][H:126])[H:127])[H:128])([H:129])[H:130])[H:131])([H:132])[H:133])[H:134])[H:135])([H:136])([H:137])[H:138]>>[C:1]([S:2][C:3]([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:136])([H:137])[H:138])([N:44]([C:45](=[O:46])[C:47]1:[C:48]([H:109]):[C:49]([H:110]):[C:50]([H:111]):[C:51]([H:112]):[C:52]:1[N:53]([H:113])[H:114])[H:115])[H:135])=[O:55])[H:134])([H:132])[H:133])=[O:59])[H:131])([H:129])[H:130])=[O:63])[H:128])([C:66]([C:67]([C:68]([N:69]([C:70](=[N:71][H:116])[N:72]([H:117])[H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])[H:127])=[O:74])[H:76])([H:78])[H:79])[H:80])([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:81])[H:82])=[O:23])([H:83])[H:84])([H:85])[H:86])([C:24](=[O:25])[N:26]([C:27]([C:28]([N:29]([C:30]1:[C:31]([H:87]):[C:32]([H:88]):[C:33]([N+:34](=[O:35])[O-:36]):[C:37]([H:89]):[C:38]:1[N+:39](=[O:40])[O-:41])[H:90])([H:91])[H:92])([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][O:75][H:126]