EVODEX.1-P5061 - Partial Reaction

SMIRKS

[H]N=C(N([H])[H])N([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)[N:21]([C@:18]([C:16]([N:15]([C@:12]([C:10]([N:9]([C@@:8]([C:7]([C:6]([C:5]([N:4]([C:2](=[N:1][H:129])[N:3]([H:72])[H:73])[H:128])([H:126])[H:127])([H:124])[H:125])([H:122])[H:123])([C:53](=[O:54])[N:55]([C:56]([C:57]([N:58]([C:59]1:[C:60]([H:112]):[C:61]([H:113]):[C:62]([N+:63](=[O:64])[O-:65]):[C:66]([H:114]):[C:67]:1[N+:68](=[O:69])[O-:70])[H:115])([H:116])[H:117])([H:118])[H:119])[H:120])[H:121])[H:111])=[O:11])([C:13]([O:14][H:74])([H:75])[H:76])[H:110])[H:109])=[O:17])([C:19]([O:20][H:77])([H:78])[H:79])[H:108])[H:107])N([H])C(=O)[C@@]([H])(N([H])C(=O)C1:C([H]):C([H]):C([H]):C([H]):C:1N([H])[H])C([H])([H])C1:C([H]):C([H]):C([H]):C([H]):C:1[H]>>[H][N:21]([C@:18]([C:16]([N:15]([C@:12]([C:10]([N:9]([C@@:8]([C:7]([C:6]([C:5]([N:4]([C:2](=[N:1][H:129])[N:3]([H:72])[H:73])[H:128])([H:126])[H:127])([H:124])[H:125])([H:122])[H:123])([C:53](=[O:54])[N:55]([C:56]([C:57]([N:58]([C:59]1:[C:60]([H:112]):[C:61]([H:113]):[C:62]([N+:63](=[O:64])[O-:65]):[C:66]([H:114]):[C:67]:1[N+:68](=[O:69])[O-:70])[H:115])([H:116])[H:117])([H:118])[H:119])[H:120])[H:121])[H:111])=[O:11])([C:13]([O:14][H:74])([H:75])[H:76])[H:110])[H:109])=[O:17])([C:19]([O:20][H:77])([H:78])[H:79])[H:108])[H:107]

Derived Operators

EVODEX.1-F504 - Elemental Balance

O	-3
C	-22
N	-6
H	-26

EVODEX.1-M477 - Mass Difference

-422.20688

EVODEX.1-E1322 - Reaction Operator E

[#7](=[#6](-[#7](-[H])-[H])-[#7](-[#6](-[#6](-[#6](-[#6@](-[#7](-[#6](=[#8])-[#6@](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#7](-[H])-[H])-[H])-[H])-[H])(-[#6](=[#8])-[#7:32](-[#6@@:33])-[H:107])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H]>>[#7:32](-[#6@@:33])(-[H:107])-[H]

EVODEX.1-C623 - Reaction Operator C

[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:21])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:21]

EVODEX.1-N778 - Reaction Operator N

[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:21](-[#6@:18])-[H:107])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:21](-[#6@:18])-[H:107]

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-R5835

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