EVODEX.1-P5168 - 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]([O:23][H:76])([H:77])[H:78])([N:24]([C:25](=[O:26])[C@:27]([C:28]([C:29]1:[C:30]([H:79]):[N:31]([H:80]):[C:32]2:[C:33]([H:81]):[C:34]([H:82]):[C:35]([H:83]):[C:36]([H:84]):[C:37]:1:2)([H:85])[H:86])([N:38]([C:39](=[O:40])[C@:41]([C:42]([C:43]([C:44]([H:87])([H:88])[H:89])([C:45]([H:90])([H:91])[H:92])[H:93])([H:94])[H:95])([N:46]([C:47](=[O:48])[C@:49]([C:50]([C:51]([C:52]([H:96])([H:97])[H:98])([C:53]([H:99])([H:100])[H:101])[H:102])([H:103])[H:104])([N:54]([C:55](=[O:56])[C:57]([N:58]([H:105])[H:106])([H:107])[H:108])[H:109])[H:110])[H:111])[H:112])[H:113])[H:114])[H:115])[H:116])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:62][H:131].[H][O:63][H:133]>>[H][N:24]([C@:21]([C:19](=[O:20])[O:62][H:131])([C:22]([O:23][H:76])([H:77])[H:78])[H:116])[H:115].[C:25](=[O:26])([C@:27]([C:28]([C:29]1:[C:30]([H:79]):[N:31]([H:80]):[C:32]2:[C:33]([H:81]):[C:34]([H:82]):[C:35]([H:83]):[C:36]([H:84]):[C:37]:1:2)([H:85])[H:86])([N:38]([C:39](=[O:40])[C@:41]([C:42]([C:43]([C:44]([H:87])([H:88])[H:89])([C:45]([H:90])([H:91])[H:92])[H:93])([H:94])[H:95])([N:46]([C:47](=[O:48])[C@:49]([C:50]([C:51]([C:52]([H:96])([H:97])[H:98])([C:53]([H:99])([H:100])[H:101])[H:102])([H:103])[H:104])([N:54]([C:55](=[O:56])[C:57]([N:58]([H:105])[H:106])([H:107])[H:108])[H:109])[H:110])[H:111])[H:112])[H:113])[H:114])[O:63][H:133]

Derived Operators

EVODEX.1-F523 - Elemental Balance

O	-4
C	-14
N	-3
H	-27

EVODEX.1-M169 - Mass Difference

-301.20031

EVODEX.1-E1342 - 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].[#8:62](-[H:131])-[H].[#8:63](-[H:133])-[H]>>[#6:19](=[#8:20])(-[#6@:21]-[#7:24](-[H:115])-[H])-[#8:62]-[H:131].[#6:25](=[#8:26])(-[#6@:27])-[#8:63]-[H:133]

EVODEX.1-C644 - 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]-[#8:62].[H]-[#8:63]>>([H]-[#7:24].[#6:19]-[#8:62]).[#6:25]-[#8:63]

EVODEX.1-N799 - 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]-[#8:62]-[H:131].[H]-[#8:63]-[H:133]>>[H]-[#7:24](-[#6@:21]-[#6:19](=[#8:20])-[#8:62]-[H:131])-[H:115].[#6:25](=[#8:26])(-[#6@:27])-[#8:63]-[H:133]

EVODEX.1-Em653 - Reaction Operator Em

[#6]-[#7](-[H])-[#6:19](=[#8:20])-[#6:21]-[#7:24]-[#6:25](=[#8:26])-[#6:27].[H]-[#8:62].[H]-[#8:63]>>[H]-[#7:24]-[#6:21]-[#6:19](=[#8:20])-[#8:62].[#6:25](=[#8:26])(-[#6:27])-[#8:63]

EVODEX.1-Cm264 - Reaction Operator Cm

([#7]-[#6:19].[#7:24]-[#6:25]).[H]-[#8:62].[H]-[#8:63]>>([H]-[#7:24].[#6:19]-[#8:62]).[#6:25]-[#8:63]

EVODEX.1-Nm586 - Reaction Operator Nm

[#6]-[#7](-[H])-[#6:19](=[#8:20])-[#6:21]-[#7:24]-[#6:25](=[#8:26])-[#6:27].[H]-[#8:62].[H]-[#8:63]>>[H]-[#7:24]-[#6:21]-[#6:19](=[#8:20])-[#8:62].[#6:25](=[#8:26])(-[#6:27])-[#8:63]

Source Full Reactions

EVODEX.1-R5932

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