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EVODEX.1-P5094

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H][N:43]([C@:42]([C:40]([N:39]([C@@:38]([C:37]([C:36]([C:35]([C:34]([N:33]([H:100])[H:101])([H:98])[H:99])([H:96])[H:97])([H:94])[H:95])([H:92])[H:93])([C:51](=[O:52])[N:53]([C:54]([C:55]([N:56]([C:57]1:[C:58]([H:80]):[C:59]([H:81]):[C:60]([N+:61](=[O:62])[O:63][H:82]):[C:64]([H:83]):[C:65]:1[N+:66](=[O:67])[O:68][H:84])[H:85])([H:86])[H:87])([H:88])[H:89])[H:90])[H:91])[H:79])=[O:41])([C:44]([C:45]1:[C:46]([H:71]):[C:47]([H:72]):[C:48]([H:73]):[C:49]([H:74]):[C:50]:1[H:75])([H:76])[H:77])[H:78])[H:69].[N:1](=[C:2]([N:3]([H:102])[H:103])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([C:10](=[O:11])[C@:12]([C:13]([C:14]1:[C:15]([H:104]):[C:16]([H:105]):[C:17]([H:106]):[C:18]([H:107]):[C:19]:1[H:108])([H:109])[H:110])([N:20]([C:21](=[O:22])[C:23]1:[C:24]([H:111]):[C:25]([H:112]):[C:26]([H:113]):[C:27]([H:114]):[C:28]:1[N:29]([H:115])[H:116])[H:117])[H:118])[H:119])([C:30](=[O:31])[O:32][H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:128])[H:129]>>[N:1](=[C:2]([N:3]([H:102])[H:103])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([C:10](=[O:11])[C@:12]([C:13]([C:14]1:[C:15]([H:104]):[C:16]([H:105]):[C:17]([H:106]):[C:18]([H:107]):[C:19]:1[H:108])([H:109])[H:110])([N:20]([C:21](=[O:22])[C:23]1:[C:24]([H:111]):[C:25]([H:112]):[C:26]([H:113]):[C:27]([H:114]):[C:28]:1[N:29]([H:115])[H:116])[H:117])[H:118])[H:119])([C:30](=[O:31])[N:43]([C@:42]([C:40]([N:39]([C@@:38]([C:37]([C:36]([C:35]([C:34]([N:33]([H:100])[H:101])([H:98])[H:99])([H:96])[H:97])([H:94])[H:95])([H:92])[H:93])([C:51](=[O:52])[N:53]([C:54]([C:55]([N:56]([C:57]1:[C:58]([H:80]):[C:59]([H:81]):[C:60]([N+:61](=[O:62])[O:63][H:82]):[C:64]([H:83]):[C:65]:1[N+:66](=[O:67])[O:68][H:84])[H:85])([H:86])[H:87])([H:88])[H:89])[H:90])[H:91])[H:79])=[O:41])([C:44]([C:45]1:[C:46]([H:71]):[C:47]([H:72]):[C:48]([H:73]):[C:49]([H:74]):[C:50]:1[H:75])([H:76])[H:77])[H:78])[H:69])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:128])[H:129].[H][O:32][H:120]

Derived Operators

EVODEX.1-F7 - Elemental Balance

EVODEX.1-M1 - Mass Difference

0.0

EVODEX.1-E316 - Reaction Operator E

Reaction Operator E SMIRKS

[#6:38]-[#6@:39](-[#7:40]-[#6:41]-[#6@@:43](-[#7:44](-[H:70])-[H])(-[#6:45])-[H:79])(-[#6:52])-[H:92].[#6:31](-[#6@:8])(=[#8:32])-[#8:33]-[H:121]>>[#6:31](-[#6@:8])(=[#8:32])-[#7:44](-[#6@:43](-[#6:41]-[#7:40]-[#6@@:39](-[#6:38])(-[#6:52])-[H:92])(-[#6:45])-[H:79])-[H:70].[#8:33](-[H:121])-[H]

EVODEX.1-C10 - Reaction Operator C

Reaction Operator C SMIRKS

[#6:2]-[#8:4].[H]-[#7:19]>>[#6:2]-[#7:19].[H]-[#8:4]

EVODEX.1-N14 - Reaction Operator N

Reaction Operator N SMIRKS

[#6:1]-[#6:2](=[#8:3])-[#8:4]-[H:22].[H]-[#7:19](-[#6:18])-[H:28]>>[#6:1]-[#6:2](=[#8:3])-[#7:19](-[#6:18])-[H:28].[H]-[#8:4]-[H:22]

EVODEX.1-Em54 - Reaction Operator Em

Reaction Operator Em SMIRKS

[#6:1]-[#6:2](=[#8:3])-[#8:4].[H]-[#7:19]-[#6:18]>>[#6:1]-[#6:2](=[#8:3])-[#7:19]-[#6:18].[H]-[#8:4]

EVODEX.1-Cm34 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[#6:2]-[#8:4].[H]-[#7:19]>>[#6:2]-[#7:19].[H]-[#8:4]

EVODEX.1-Nm61 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[#6:1]-[#6:2](=[#8:3])-[#8:4].[H]-[#7:19]-[#6:18]>>[#6:1]-[#6:2](=[#8:3])-[#7:19]-[#6:18].[H]-[#8:4]

Source Full Reactions

EVODEX.1-R5865

Full Reaction Rendering

[H][N:43]([C@:42]([C:40]([N:39]([C@@:38]([C:37]([C:36]([C:35]([C:34]([N:33]([H:100])[H:101])([H:98])[H:99])([H:96])[H:97])([H:94])[H:95])([H:92])[H:93])([C:51](=[O:52])[N:53]([C:54]([C:55]([N:56]([C:57]1:[C:58]([H:80]):[C:59]([H:81]):[C:60]([N+:61](=[O:62])[O:63][H:82]):[C:64]([H:83]):[C:65]:1[N+:66](=[O:67])[O:68][H:84])[H:85])([H:86])[H:87])([H:88])[H:89])[H:90])[H:91])[H:79])=[O:41])([C:44]([C:45]1:[C:46]([H:71]):[C:47]([H:72]):[C:48]([H:73]):[C:49]([H:74]):[C:50]:1[H:75])([H:76])[H:77])[H:78])[H:69].[N:1](=[C:2]([N:3]([H:102])[H:103])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([C:10](=[O:11])[C@:12]([C:13]([C:14]1:[C:15]([H:104]):[C:16]([H:105]):[C:17]([H:106]):[C:18]([H:107]):[C:19]:1[H:108])([H:109])[H:110])([N:20]([C:21](=[O:22])[C:23]1:[C:24]([H:111]):[C:25]([H:112]):[C:26]([H:113]):[C:27]([H:114]):[C:28]:1[N:29]([H:115])[H:116])[H:117])[H:118])[H:119])([C:30](=[O:31])[O:32][H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:128])[H:129]>>[N:1](=[C:2]([N:3]([H:102])[H:103])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([C:10](=[O:11])[C@:12]([C:13]([C:14]1:[C:15]([H:104]):[C:16]([H:105]):[C:17]([H:106]):[C:18]([H:107]):[C:19]:1[H:108])([H:109])[H:110])([N:20]([C:21](=[O:22])[C:23]1:[C:24]([H:111]):[C:25]([H:112]):[C:26]([H:113]):[C:27]([H:114]):[C:28]:1[N:29]([H:115])[H:116])[H:117])[H:118])[H:119])([C:30](=[O:31])[N:43]([C@:42]([C:40]([N:39]([C@@:38]([C:37]([C:36]([C:35]([C:34]([N:33]([H:100])[H:101])([H:98])[H:99])([H:96])[H:97])([H:94])[H:95])([H:92])[H:93])([C:51](=[O:52])[N:53]([C:54]([C:55]([N:56]([C:57]1:[C:58]([H:80]):[C:59]([H:81]):[C:60]([N+:61](=[O:62])[O:63][H:82]):[C:64]([H:83]):[C:65]:1[N+:66](=[O:67])[O:68][H:84])[H:85])([H:86])[H:87])([H:88])[H:89])[H:90])[H:91])[H:79])=[O:41])([C:44]([C:45]1:[C:46]([H:71]):[C:47]([H:72]):[C:48]([H:73]):[C:49]([H:74]):[C:50]:1[H:75])([H:76])[H:77])[H:78])[H:69])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:128])[H:129].[H][O:32][H:120]