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EVODEX.1-P5257

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H]N=C(N([H])[H])N([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])[H])C([H])([H])C1:C([H]):N([H]):C2:C([H]):C([H]):C([H]):C([H]):C:1:2)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])[C:59]([C@@:53]([N:52]([C:50]([C@@:47]([N:46]([C:44]([C@:4]([C:2]([C:1]([H:232])([H:233])[H:234])([C:3]([H:123])([H:124])[H:125])[H:231])([N:5]([C:6](=[O:7])[C@:8]([C:9]([H:126])([H:127])[H:128])([N:10]([C:11](=[O:12])[C@:13]([C:14]([O:15][H:129])([H:130])[H:131])([N:16]([C:17](=[O:18])[C@@:19]([N:20]([C:21](=[O:22])[C@:23]([C:24]([C:25]1:[C:26]([H:132]):[N:27]([H:133]):[C:28]2:[C:29]([H:134]):[C:30]([H:135]):[C:31]([H:136]):[C:32]([H:137]):[C:33]:1:2)([H:138])[H:139])([N:34]([C:35](=[O:36])[C@@:37]([N:38]([H:140])[H:141])([C:39]([O:40][H:142])([H:143])[H:144])[H:145])[H:146])[H:147])[H:148])([C@@:41]([C:42]([H:149])([H:150])[H:151])([O:43][H:152])[H:153])[H:154])[H:155])[H:156])[H:157])[H:158])[H:159])[H:230])=[O:45])[H:229])([C:48]([O:49][H:160])([H:161])[H:162])[H:228])=[O:51])[H:227])([C:54]([C:55]([C:56]([N:57]([H:163])[H:164])=[O:58])([H:165])[H:166])([H:167])[H:168])[H:226])=[O:60])C([H])([H])O[H])C([H])([H])C1:C([H]):C([H]):C([H]):C([H]):C:1[H].[H][O:122][H:235]>>[C:1]([C:2]([C:3]([H:123])([H:124])[H:125])([C@:4]([N:5]([C:6](=[O:7])[C@:8]([C:9]([H:126])([H:127])[H:128])([N:10]([C:11](=[O:12])[C@:13]([C:14]([O:15][H:129])([H:130])[H:131])([N:16]([C:17](=[O:18])[C@@:19]([N:20]([C:21](=[O:22])[C@:23]([C:24]([C:25]1:[C:26]([H:132]):[N:27]([H:133]):[C:28]2:[C:29]([H:134]):[C:30]([H:135]):[C:31]([H:136]):[C:32]([H:137]):[C:33]:1:2)([H:138])[H:139])([N:34]([C:35](=[O:36])[C@@:37]([N:38]([H:140])[H:141])([C:39]([O:40][H:142])([H:143])[H:144])[H:145])[H:146])[H:147])[H:148])([C@@:41]([C:42]([H:149])([H:150])[H:151])([O:43][H:152])[H:153])[H:154])[H:155])[H:156])[H:157])[H:158])[H:159])([C:44](=[O:45])[N:46]([C@@:47]([C:48]([O:49][H:160])([H:161])[H:162])([C:50](=[O:51])[N:52]([C@@:53]([C:54]([C:55]([C:56]([N:57]([H:163])[H:164])=[O:58])([H:165])[H:166])([H:167])[H:168])([C:59](=[O:60])[O:122][H:235])[H:226])[H:227])[H:228])[H:229])[H:230])[H:231])([H:232])([H:233])[H:234]

Derived Operators

EVODEX.1-F529 - Elemental Balance

O-9
C-40
N-12
H-58

EVODEX.1-M501 - Mass Difference

-850.44544

EVODEX.1-E1348 - Reaction Operator E

Reaction Operator E SMIRKS

[#6:65](-[#6@@:59])(=[#8:66])-[#7](-[#6@@](-[#6](-[#8]-[H])(-[H])-[H])(-[#6](=[#8])-[#7](-[#6](-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#6](-[#6](-[#7](-[#6](=[#7]-[H])-[#7](-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#6](-[#6](-[#6](-[#7](-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)(-[H])-[H])(-[#6](=[#8])-[#7](-[#6@@](-[#6](-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H])-[H])-[H])-[H])-[H])-[H])-[H])-[H])-[H])(-[H])-[H])-[H])-[H])-[H].[#8:128](-[H:245])-[H]>>[#6:65](-[#6@@:59])(=[#8:66])-[#8:128]-[H:245]

EVODEX.1-C920 - Reaction Operator C

Reaction Operator C SMIRKS

[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#8]-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[H])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:67])-[#6](-[H])(-[H])-[#8]-[H])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H].[H]-[#8:130]>>[#6:67]-[#8:130]

EVODEX.1-N1148 - Reaction Operator N

Reaction Operator N SMIRKS

[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#8]-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[H])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:67](-[#6@@:61])=[#8:68])-[#6](-[H])(-[H])-[#8]-[H])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H].[H]-[#8:130]-[H:248]>>[#6:67](-[#6@@:61])(=[#8:68])-[#8:130]-[H:248]

EVODEX.1-Em2 - Reaction Operator Em

Reaction Operator Em SMIRKS

[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]

EVODEX.1-Cm3 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[#7]-[#6:4].[H]-[#8:13]>>[#6:4]-[#8:13]

EVODEX.1-Nm2 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]

Source Full Reactions

EVODEX.1-R6018

Full Reaction Rendering

[C:1]([C:2]([C:3]([H:123])([H:124])[H:125])([C@:4]([N:5]([C:6](=[O:7])[C@:8]([C:9]([H:126])([H:127])[H:128])([N:10]([C:11](=[O:12])[C@:13]([C:14]([O:15][H:129])([H:130])[H:131])([N:16]([C:17](=[O:18])[C@@:19]([N:20]([C:21](=[O:22])[C@:23]([C:24]([C:25]1:[C:26]([H:132]):[N:27]([H:133]):[C:28]2:[C:29]([H:134]):[C:30]([H:135]):[C:31]([H:136]):[C:32]([H:137]):[C:33]:1:2)([H:138])[H:139])([N:34]([C:35](=[O:36])[C@@:37]([N:38]([H:140])[H:141])([C:39]([O:40][H:142])([H:143])[H:144])[H:145])[H:146])[H:147])[H:148])([C@@:41]([C:42]([H:149])([H:150])[H:151])([O:43][H:152])[H:153])[H:154])[H:155])[H:156])[H:157])[H:158])[H:159])([C:44](=[O:45])[N:46]([C@@:47]([C:48]([O:49][H:160])([H:161])[H:162])([C:50](=[O:51])[N:52]([C@@:53]([C:54]([C:55]([C:56]([N:57]([H:163])[H:164])=[O:58])([H:165])[H:166])([H:167])[H:168])([C:59](=[O:60])[N:61]([C@@:62]([C:63]([O:64][H:169])([H:170])[H:171])([C:65](=[O:66])[N:67]([C:68]([C:69](=[O:70])[N:71]([C@@:72]([C:73]([C:74]1:[C:75]([H:172]):[C:76]([H:173]):[C:77]([H:174]):[C:78]([H:175]):[C:79]:1[H:176])([H:177])[H:178])([C:80](=[O:81])[N:82]([C@@:83]([C:84]([C:85]([C:86]([N:87]([C:88](=[N:89][H:179])[N:90]([H:180])[H:181])[H:182])([H:183])[H:184])([H:185])[H:186])([H:187])[H:188])([C:91](=[O:92])[N:93]([C@@:94]([C:95]([C:96]([C:97]([C:98]([N:99]([H:189])[H:190])([H:191])[H:192])([H:193])[H:194])([H:195])[H:196])([H:197])[H:198])([C:100](=[O:101])[N:102]([C@@:103]([C:104]([C:105]1:[C:106]([H:199]):[N:107]([H:200]):[C:108]2:[C:109]([H:201]):[C:110]([H:202]):[C:111]([H:203]):[C:112]([H:204]):[C:113]:1:2)([H:205])[H:206])([C:114](=[O:115])[N:116]([C@@:117]([C:118]([H:207])([H:208])[H:209])([C:119](=[O:120])[O:121][H:210])[H:211])[H:212])[H:213])[H:214])[H:215])[H:216])[H:217])[H:218])[H:219])[H:220])([H:221])[H:222])[H:223])[H:224])[H:225])[H:226])[H:227])[H:228])[H:229])[H:230])[H:231])([H:232])([H:233])[H:234].[H][O:122][H:235]>>[C:1]([C:2]([C:3]([H:123])([H:124])[H:125])([C@:4]([N:5]([C:6](=[O:7])[C@:8]([C:9]([H:126])([H:127])[H:128])([N:10]([C:11](=[O:12])[C@:13]([C:14]([O:15][H:129])([H:130])[H:131])([N:16]([C:17](=[O:18])[C@@:19]([N:20]([C:21](=[O:22])[C@:23]([C:24]([C:25]1:[C:26]([H:132]):[N:27]([H:133]):[C:28]2:[C:29]([H:134]):[C:30]([H:135]):[C:31]([H:136]):[C:32]([H:137]):[C:33]:1:2)([H:138])[H:139])([N:34]([C:35](=[O:36])[C@@:37]([N:38]([H:140])[H:141])([C:39]([O:40][H:142])([H:143])[H:144])[H:145])[H:146])[H:147])[H:148])([C@@:41]([C:42]([H:149])([H:150])[H:151])([O:43][H:152])[H:153])[H:154])[H:155])[H:156])[H:157])[H:158])[H:159])([C:44](=[O:45])[N:46]([C@@:47]([C:48]([O:49][H:160])([H:161])[H:162])([C:50](=[O:51])[N:52]([C@@:53]([C:54]([C:55]([C:56]([N:57]([H:163])[H:164])=[O:58])([H:165])[H:166])([H:167])[H:168])([C:59](=[O:60])[O:122][H:235])[H:226])[H:227])[H:228])[H:229])[H:230])[H:231])([H:232])([H:233])[H:234].[H][N:61]([C@@:62]([C:63]([O:64][H:169])([H:170])[H:171])([C:65](=[O:66])[N:67]([C:68]([C:69](=[O:70])[N:71]([C@@:72]([C:73]([C:74]1:[C:75]([H:172]):[C:76]([H:173]):[C:77]([H:174]):[C:78]([H:175]):[C:79]:1[H:176])([H:177])[H:178])([C:80](=[O:81])[N:82]([C@@:83]([C:84]([C:85]([C:86]([N:87]([C:88](=[N:89][H:179])[N:90]([H:180])[H:181])[H:182])([H:183])[H:184])([H:185])[H:186])([H:187])[H:188])([C:91](=[O:92])[N:93]([C@@:94]([C:95]([C:96]([C:97]([C:98]([N:99]([H:189])[H:190])([H:191])[H:192])([H:193])[H:194])([H:195])[H:196])([H:197])[H:198])([C:100](=[O:101])[N:102]([C@@:103]([C:104]([C:105]1:[C:106]([H:199]):[N:107]([H:200]):[C:108]2:[C:109]([H:201]):[C:110]([H:202]):[C:111]([H:203]):[C:112]([H:204]):[C:113]:1:2)([H:205])[H:206])([C:114](=[O:115])[N:116]([C@@:117]([C:118]([H:207])([H:208])[H:209])([C:119](=[O:120])[O:121][H:210])[H:211])[H:212])[H:213])[H:214])[H:215])[H:216])[H:217])[H:218])[H:219])[H:220])([H:221])[H:222])[H:223])[H:224])[H:225]