EVODEX.1-P5160 - Partial Reaction

SMIRKS

[H]OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])[C:19](=[O:20])[C@:21]([C:22]([C:23]1:[C:24]([H:77]):[N:25]([H:78]):[C:26]2:[C:27]([H:79]):[C:28]([H:80]):[C:29]([H:81]):[C:30]([H:82]):[C:31]:1:2)([H:83])[H:84])([N:32]([C:33](=[O:34])[C@@:35]([N:36]([C:37](=[O:38])[C@:39]([C:40]([C:41]([C:42]([H:85])([H:86])[H:87])([C:43]([H:88])([H:89])[H:90])[H:91])([H:92])[H:93])([N:44]([C:45](=[O:46])[C@:47]([C:48]([C:49]([C:50]([H:94])([H:95])[H:96])([C:51]([H:97])([H:98])[H:99])[H:100])([H:101])[H:102])([N:52]([C:53](=[O:54])[C:55]([N:56]([H:103])[H:104])([H:105])[H:106])[H:107])[H:108])[H:109])[H:110])[H:111])([C:57]([C:58]([H:112])([H:113])[H:114])([C:59]([H:115])([H:116])[H:117])[H:118])[H:119])[H:120])[H:121])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]>>[H]O[C:19](=[O:20])[C@:21]([C:22]([C:23]1:[C:24]([H:77]):[N:25]([H:78]):[C:26]2:[C:27]([H:79]):[C:28]([H:80]):[C:29]([H:81]):[C:30]([H:82]):[C:31]:1:2)([H:83])[H:84])([N:32]([H])[H:120])[H:121].[H]O[C:33](=[O:34])[C@@:35]([N:36]([C:37](=[O:38])[C@:39]([C:40]([C:41]([C:42]([H:85])([H:86])[H:87])([C:43]([H:88])([H:89])[H:90])[H:91])([H:92])[H:93])([N:44]([C:45](=[O:46])[C@:47]([C:48]([C:49]([C:50]([H:94])([H:95])[H:96])([C:51]([H:97])([H:98])[H:99])[H:100])([H:101])[H:102])([N:52]([C:53](=[O:54])[C:55]([N:56]([H:103])[H:104])([H:105])[H:106])[H:107])[H:108])[H:109])[H:110])[H:111])([C:57]([C:58]([H:112])([H:113])[H:114])([C:59]([H:115])([H:116])[H:117])[H:118])[H:119]

Derived Operators

EVODEX.1-F524 - Elemental Balance

O	-2
C	-14
N	-3
H	-23

EVODEX.1-M496 - Mass Difference

-265.17919

EVODEX.1-E1343 - Reaction Operator E

[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[#6@](-[#7](-[#6](=[#8])-[#6](-[#7](-[#6](=[#8])-[#6@](-[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[H])(-[H])-[H])(-[#7](-[#6:19](=[#8:20])-[#6@:21]-[#7:24](-[#6:25](=[#8:26])-[#6@:27])-[H:115])-[H])-[H])-[H])(-[H])-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H])-[H])-[H])(-[H])(-[H])-[H]>>[#6:19](=[#8:20])(-[#6@:21]-[#7:24](-[H:115])-[H])-[#8]-[H].[#6:25](=[#8:26])(-[#6@:27])-[#8]-[H]

EVODEX.1-C645 - Reaction Operator C

([H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:19])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H].[#7:24]-[#6:25])>>([H]-[#8]-[#6:19].[#7:24]-[H]).[H]-[#8]-[#6:25]

EVODEX.1-N800 - Reaction Operator N

[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:19](=[#8:20])-[#6@:21]-[#7:24](-[#6:25](=[#8:26])-[#6@:27])-[H:115])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]>>[H]-[#8]-[#6:19](=[#8:20])-[#6@:21]-[#7:24](-[H])-[H:115].[H]-[#8]-[#6:25](=[#8:26])-[#6@:27]

EVODEX.1-Em654 - Reaction Operator Em

[#6]-[#7](-[H])-[#6:19](=[#8:20])-[#6:21]-[#7:24]-[#6:25](=[#8:26])-[#6:27]>>[H]-[#8]-[#6:19](=[#8:20])-[#6:21]-[#7:24]-[H].[H]-[#8]-[#6:25](=[#8:26])-[#6:27]

EVODEX.1-Cm265 - Reaction Operator Cm

([#7]-[#6:19].[#7:24]-[#6:25])>>([#8]-[#6:19].[#7:24]-[H]).[#8]-[#6:25]

EVODEX.1-Nm587 - Reaction Operator Nm

[#6]-[#7](-[H])-[#6:19](=[#8:20])-[#6:21]-[#7:24]-[#6:25](=[#8:26])-[#6:27]>>[H]-[#8]-[#6:19](=[#8:20])-[#6:21]-[#7:24]-[H].[H]-[#8]-[#6:25](=[#8:26])-[#6:27]

Source Full Reactions

EVODEX.1-R5925

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