EVODEX.1-P5072 - 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:7]([C:6]([C:4]([N:3]([C@@:2]([C:1]([H:127])([H:128])[H:129])([C:41](=[O:42])[N:43]([C:44]([C:45](=[O:46])[N:47]([C@@:48]([C:49]([C:50]([C:51]([N:52]([H:106])[H:107])=[O:53])([H:108])[H:109])([H:110])[H:111])([C:54](=[O:55])[N:56]([C:57]([C:58]([N:59]([C:60]1:[C:61]([H:112]):[C:62]([H:113]):[C:63]([N+:64](=[O:65])[O-:66]):[C:67]([H:114]):[C:68]:1[N+:69](=[O:70])[O-:71])[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:105])=[O:5])([H:103])[H:104])[H:102])N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])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])[H]>>[H][N:7]([C:6]([C:4]([N:3]([C@@:2]([C:1]([H:127])([H:128])[H:129])([C:41](=[O:42])[N:43]([C:44]([C:45](=[O:46])[N:47]([C@@:48]([C:49]([C:50]([C:51]([N:52]([H:106])[H:107])=[O:53])([H:108])[H:109])([H:110])[H:111])([C:54](=[O:55])[N:56]([C:57]([C:58]([N:59]([C:60]1:[C:61]([H:112]):[C:62]([H:113]):[C:63]([N+:64](=[O:65])[O-:66]):[C:67]([H:114]):[C:68]:1[N+:69](=[O:70])[O-:71])[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:105])=[O:5])([H:103])[H:104])[H:102]

Derived Operators

EVODEX.1-F519 - Elemental Balance

O	-5
C	-20
N	-8
H	-28

EVODEX.1-M492 - Mass Difference

-460.21854

EVODEX.1-E1337 - Reaction Operator E

[#6:6]-[#7:7](-[#6](=[#8])-[#6@](-[#6](-[#6](-[#6](-[#7](-[#6](=[#7]-[H])-[#7](-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6](-[#7](-[#6](=[#8])-[#6](-[#7](-[#6](=[#8])-[#6@](-[#6](-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#7](-[H])-[H])-[H])-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])-[H])-[H])-[H:108]>>[#6:6]-[#7:7](-[H:108])-[H]

EVODEX.1-C637 - Reaction Operator C

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

EVODEX.1-N792 - Reaction Operator N

[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:7](-[#6:6])-[H:107])-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#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])-[H]>>[H]-[#7:7](-[#6:6])-[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-R5845

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