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EVODEX.1-P5256

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:62]([C@@:56]([N:55]([C:53]([C@@:47]([N:46]([C:44]([C@:4]([C:2]([C:1]([H:238])([H:239])[H:240])([C:3]([H:126])([H:127])[H:128])[H:237])([N:5]([C:6](=[O:7])[C@:8]([C:9]([H:129])([H:130])[H:131])([N:10]([C:11](=[O:12])[C@:13]([C:14]([O:15][H:132])([H:133])[H:134])([N:16]([C:17](=[O:18])[C@@:19]([N:20]([C:21](=[O:22])[C@:23]([C:24]([C:25]1:[C:26]([H:135]):[N:27]([H:136]):[C:28]2:[C:29]([H:137]):[C:30]([H:138]):[C:31]([H:139]):[C:32]([H:140]):[C:33]:1:2)([H:141])[H:142])([N:34]([C:35](=[O:36])[C@@:37]([N:38]([H:143])[H:144])([C:39]([O:40][H:145])([H:146])[H:147])[H:148])[H:149])[H:150])[H:151])([C@@:41]([C:42]([H:152])([H:153])[H:154])([O:43][H:155])[H:156])[H:157])[H:158])[H:159])[H:160])[H:161])[H:162])[H:236])=[O:45])[H:235])([C:48]([C:49]([C:50]([N:51]([H:163])[H:164])=[O:52])([H:165])[H:166])([H:167])[H:168])[H:234])=[O:54])[H:233])([C:57]([C:58]([C:59]([N:60]([H:169])[H:170])=[O:61])([H:171])[H:172])([H:173])[H:174])[H:232])=[O:63])C([H])([H])O[H])C([H])([H])C1:C([H]):C([H]):C([H]):C([H]):C:1[H]>>[H]O[C:62]([C@@:56]([N:55]([C:53]([C@@:47]([N:46]([C:44]([C@:4]([C:2]([C:1]([H:238])([H:239])[H:240])([C:3]([H:126])([H:127])[H:128])[H:237])([N:5]([C:6](=[O:7])[C@:8]([C:9]([H:129])([H:130])[H:131])([N:10]([C:11](=[O:12])[C@:13]([C:14]([O:15][H:132])([H:133])[H:134])([N:16]([C:17](=[O:18])[C@@:19]([N:20]([C:21](=[O:22])[C@:23]([C:24]([C:25]1:[C:26]([H:135]):[N:27]([H:136]):[C:28]2:[C:29]([H:137]):[C:30]([H:138]):[C:31]([H:139]):[C:32]([H:140]):[C:33]:1:2)([H:141])[H:142])([N:34]([C:35](=[O:36])[C@@:37]([N:38]([H:143])[H:144])([C:39]([O:40][H:145])([H:146])[H:147])[H:148])[H:149])[H:150])[H:151])([C@@:41]([C:42]([H:152])([H:153])[H:154])([O:43][H:155])[H:156])[H:157])[H:158])[H:159])[H:160])[H:161])[H:162])[H:236])=[O:45])[H:235])([C:48]([C:49]([C:50]([N:51]([H:163])[H:164])=[O:52])([H:165])[H:166])([H:167])[H:168])[H:234])=[O:54])[H:233])([C:57]([C:58]([C:59]([N:60]([H:169])[H:170])=[O:61])([H:171])[H:172])([H:173])[H:174])[H:232])=[O:63]

Derived Operators

EVODEX.1-F530 - Elemental Balance

O-8
C-40
N-12
H-56

EVODEX.1-M502 - Mass Difference

-832.43488

EVODEX.1-E1349 - 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]>>[#6:65](-[#6@@:59])(=[#8:66])-[#8]-[H]

EVODEX.1-C658 - 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])-[#6:65])-[#6](-[H])(-[H])-[#8]-[H])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#8]-[#6:65]

EVODEX.1-N814 - 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])-[#6:65](-[#6@@:59])=[#8:66])-[#6](-[H])(-[H])-[#8]-[H])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#8]-[#6:65](-[#6@@:59])=[#8:66]

EVODEX.1-Em3 - Reaction Operator Em

Reaction Operator Em SMIRKS

[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]

EVODEX.1-Cm4 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[#7]-[#6:42]>>[#8]-[#6:42]

EVODEX.1-Nm3 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]

Source Full Reactions

EVODEX.1-R6017

Full Reaction Rendering

[C:1]([C:2]([C:3]([H:126])([H:127])[H:128])([C@:4]([N:5]([C:6](=[O:7])[C@:8]([C:9]([H:129])([H:130])[H:131])([N:10]([C:11](=[O:12])[C@:13]([C:14]([O:15][H:132])([H:133])[H:134])([N:16]([C:17](=[O:18])[C@@:19]([N:20]([C:21](=[O:22])[C@:23]([C:24]([C:25]1:[C:26]([H:135]):[N:27]([H:136]):[C:28]2:[C:29]([H:137]):[C:30]([H:138]):[C:31]([H:139]):[C:32]([H:140]):[C:33]:1:2)([H:141])[H:142])([N:34]([C:35](=[O:36])[C@@:37]([N:38]([H:143])[H:144])([C:39]([O:40][H:145])([H:146])[H:147])[H:148])[H:149])[H:150])[H:151])([C@@:41]([C:42]([H:152])([H:153])[H:154])([O:43][H:155])[H:156])[H:157])[H:158])[H:159])[H:160])[H:161])[H:162])([C:44](=[O:45])[N:46]([C@@:47]([C:48]([C:49]([C:50]([N:51]([H:163])[H:164])=[O:52])([H:165])[H:166])([H:167])[H:168])([C:53](=[O:54])[N:55]([C@@:56]([C:57]([C:58]([C:59]([N:60]([H:169])[H:170])=[O:61])([H:171])[H:172])([H:173])[H:174])([C:62](=[O:63])[N:64]([C@@:65]([C:66]([O:67][H:175])([H:176])[H:177])([C:68](=[O:69])[N:70]([C:71]([C:72](=[O:73])[N:74]([C@@:75]([C:76]([C:77]1:[C:78]([H:178]):[C:79]([H:179]):[C:80]([H:180]):[C:81]([H:181]):[C:82]:1[H:182])([H:183])[H:184])([C:83](=[O:84])[N:85]([C@@:86]([C:87]([C:88]([C:89]([N:90]([C:91](=[N:92][H:185])[N:93]([H:186])[H:187])[H:188])([H:189])[H:190])([H:191])[H:192])([H:193])[H:194])([C:94](=[O:95])[N:96]([C@@:97]([C:98]([C:99]([C:100]([C:101]([N:102]([H:195])[H:196])([H:197])[H:198])([H:199])[H:200])([H:201])[H:202])([H:203])[H:204])([C:103](=[O:104])[N:105]([C@@:106]([C:107]([C:108]1:[C:109]([H:205]):[N:110]([H:206]):[C:111]2:[C:112]([H:207]):[C:113]([H:208]):[C:114]([H:209]):[C:115]([H:210]):[C:116]:1:2)([H:211])[H:212])([C:117](=[O:118])[N:119]([C@@:120]([C:121]([H:213])([H:214])[H:215])([C:122](=[O:123])[O:124][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:235])[H:236])[H:237])([H:238])([H:239])[H:240].[H][O:125][H:241]>>[C:1]([C:2]([C:3]([H:126])([H:127])[H:128])([C@:4]([N:5]([C:6](=[O:7])[C@:8]([C:9]([H:129])([H:130])[H:131])([N:10]([C:11](=[O:12])[C@:13]([C:14]([O:15][H:132])([H:133])[H:134])([N:16]([C:17](=[O:18])[C@@:19]([N:20]([C:21](=[O:22])[C@:23]([C:24]([C:25]1:[C:26]([H:135]):[N:27]([H:136]):[C:28]2:[C:29]([H:137]):[C:30]([H:138]):[C:31]([H:139]):[C:32]([H:140]):[C:33]:1:2)([H:141])[H:142])([N:34]([C:35](=[O:36])[C@@:37]([N:38]([H:143])[H:144])([C:39]([O:40][H:145])([H:146])[H:147])[H:148])[H:149])[H:150])[H:151])([C@@:41]([C:42]([H:152])([H:153])[H:154])([O:43][H:155])[H:156])[H:157])[H:158])[H:159])[H:160])[H:161])[H:162])([C:44](=[O:45])[N:46]([C@@:47]([C:48]([C:49]([C:50]([N:51]([H:163])[H:164])=[O:52])([H:165])[H:166])([H:167])[H:168])([C:53](=[O:54])[N:55]([C@@:56]([C:57]([C:58]([C:59]([N:60]([H:169])[H:170])=[O:61])([H:171])[H:172])([H:173])[H:174])([C:62](=[O:63])[O:125][H:241])[H:232])[H:233])[H:234])[H:235])[H:236])[H:237])([H:238])([H:239])[H:240].[H][N:64]([C@@:65]([C:66]([O:67][H:175])([H:176])[H:177])([C:68](=[O:69])[N:70]([C:71]([C:72](=[O:73])[N:74]([C@@:75]([C:76]([C:77]1:[C:78]([H:178]):[C:79]([H:179]):[C:80]([H:180]):[C:81]([H:181]):[C:82]:1[H:182])([H:183])[H:184])([C:83](=[O:84])[N:85]([C@@:86]([C:87]([C:88]([C:89]([N:90]([C:91](=[N:92][H:185])[N:93]([H:186])[H:187])[H:188])([H:189])[H:190])([H:191])[H:192])([H:193])[H:194])([C:94](=[O:95])[N:96]([C@@:97]([C:98]([C:99]([C:100]([C:101]([N:102]([H:195])[H:196])([H:197])[H:198])([H:199])[H:200])([H:201])[H:202])([H:203])[H:204])([C:103](=[O:104])[N:105]([C@@:106]([C:107]([C:108]1:[C:109]([H:205]):[N:110]([H:206]):[C:111]2:[C:112]([H:207]):[C:113]([H:208]):[C:114]([H:209]):[C:115]([H:210]):[C:116]:1:2)([H:211])[H:212])([C:117](=[O:118])[N:119]([C@@:120]([C:121]([H:213])([H:214])[H:215])([C:122](=[O:123])[O:124][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]