EVODEX.1-P5367 - Partial Reaction

SMIRKS

[H]OC1:C([H]):C([H]):C(C([H])([H])[C@@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)[N:57]([C@:58]([C:59](=[O:60])[N:61]([C@@:62]([C:63]([C:64]([C:65](=[O:66])[O:67][H:115])([H:116])[H:117])([H:118])[H:119])([C:68](=[O:69])[O:70][H:120])[H:121])[H:122])([C:71]([C:72]([H:123])([H:124])[H:125])([C:73]([H:126])([H:127])[H:128])[H:129])[H:130])[H:131])C([H])([H])C2:C([H]):C([H]):C([H]):C([H]):C:2[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])O[H])C([H])([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])N([H])[H]):C([H]):C:1[H]>>[H][N:57]([C@:58]([C:59](=[O:60])[N:61]([C@@:62]([C:63]([C:64]([C:65](=[O:66])[O:67][H:115])([H:116])[H:117])([H:118])[H:119])([C:68](=[O:69])[O:70][H:120])[H:121])[H:122])([C:71]([C:72]([H:123])([H:124])[H:125])([C:73]([H:126])([H:127])[H:128])[H:129])[H:130])[H:131]

Derived Operators

EVODEX.1-F536 - Elemental Balance

O	-10
C	-38
N	-8
H	-54

EVODEX.1-M508 - Mass Difference

-782.39662

EVODEX.1-E1355 - Reaction Operator E

[#6](-[#6](-[#6@](-[#6](-[H])(-[H])-[H])(-[#6@](-[#7](-[#6](=[#8])-[#6](-[#7](-[#6](=[#8])-[#6@@](-[#7](-[H])-[H])(-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])-[H])-[H])(-[H])-[H])-[H])(-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#8]-[H])(-[H])-[H])(-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#8]-[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]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#6](=[#8])-[#7:57](-[#6@@:58])-[H:136])-[H])-[H])-[H])-[H])-[H])-[H])-[H])-[H])-[H])-[H])(-[H])-[H])(-[H])(-[H])-[H]>>[#7:57](-[#6@@:58])(-[H:136])-[H]

EVODEX.1-C668 - Reaction Operator C

[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:57])-[#6](-[H])(-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#8]-[H])-[#6](-[H])(-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H])-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:57]

EVODEX.1-N825 - Reaction Operator N

[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:57](-[#6@:58])-[H:131])-[#6](-[H])(-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#8]-[H])-[#6](-[H])(-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H])-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:57](-[#6@:58])-[H:131]

EVODEX.1-Em1 - Reaction Operator Em

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

EVODEX.1-Cm1 - Reaction Operator Cm

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

EVODEX.1-Nm1 - Reaction Operator Nm

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

Source Full Reactions

EVODEX.1-R6117

[C:1]([C:2]([C@:3]([C:4]([H:75])([H:76])[H:77])([C@:5]([N:6]([C:7](=[O:8])[C:9]([N:10]([C:11](=[O:12])[C@@:13]([N:14]([H:78])[H:79])([C:15]([C:16]1:[C:17]([H:80]):[C:18]([H:81]):[C:19]([O:20][H:82]):[C:21]([H:83]):[C:22]:1[H:84])([H:85])[H:86])[H:87])[H:88])([H:89])[H:90])[H:91])([C:23](=[O:24])[N:25]([C@@:26]([C:27]([O:28][H:92])([H:93])[H:94])([C:29](=[O:30])[N:31]([C@@:32]([C:33]([O:34][H:95])([H:96])[H:97])([C:35](=[O:36])[N:37]([C@@:38]([C:39]([C:40]([C:41]([C:42]([N:43]([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])([H:104])[H:105])([H:106])[H:107])([C:44](=[O:45])[N:46]([C@@:47]([C:48]([C:49]1:[C:50]([H:108]):[C:51]([H:109]):[C:52]([H:110]):[C:53]([H:111]):[C:54]:1[H:112])([H:113])[H:114])([C:55](=[O:56])[N:57]([C@:58]([C:59](=[O:60])[N:61]([C@@:62]([C:63]([C:64]([C:65](=[O:66])[O:67][H:115])([H:116])[H:117])([H:118])[H:119])([C:68](=[O:69])[O:70][H:120])[H:121])[H:122])([C:71]([C:72]([H:123])([H:124])[H:125])([C:73]([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])[H:139])[H:140])[H:141])([H:142])[H:143])([H:144])([H:145])[H:146].[H][O:74][H:147]>>[C:1]([C:2]([C@:3]([C:4]([H:75])([H:76])[H:77])([C@:5]([N:6]([C:7](=[O:8])[C:9]([N:10]([C:11](=[O:12])[C@@:13]([N:14]([H:78])[H:79])([C:15]([C:16]1:[C:17]([H:80]):[C:18]([H:81]):[C:19]([O:20][H:82]):[C:21]([H:83]):[C:22]:1[H:84])([H:85])[H:86])[H:87])[H:88])([H:89])[H:90])[H:91])([C:23](=[O:24])[N:25]([C@@:26]([C:27]([O:28][H:92])([H:93])[H:94])([C:29](=[O:30])[N:31]([C@@:32]([C:33]([O:34][H:95])([H:96])[H:97])([C:35](=[O:36])[N:37]([C@@:38]([C:39]([C:40]([C:41]([C:42]([N:43]([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])([H:104])[H:105])([H:106])[H:107])([C:44](=[O:45])[N:46]([C@@:47]([C:48]([C:49]1:[C:50]([H:108]):[C:51]([H:109]):[C:52]([H:110]):[C:53]([H:111]):[C:54]:1[H:112])([H:113])[H:114])([C:55](=[O:56])[O:74][H:147])[H:132])[H:133])[H:134])[H:135])[H:136])[H:137])[H:138])[H:139])[H:140])[H:141])([H:142])[H:143])([H:144])([H:145])[H:146].[H][N:57]([C@:58]([C:59](=[O:60])[N:61]([C@@:62]([C:63]([C:64]([C:65](=[O:66])[O:67][H:115])([H:116])[H:117])([H:118])[H:119])([C:68](=[O:69])[O:70][H:120])[H:121])[H:122])([C:71]([C:72]([H:123])([H:124])[H:125])([C:73]([H:126])([H:127])[H:128])[H:129])[H:130])[H:131]