EVODEX.1-P5173 - 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:137])([H:138])[H:139])([C:41](=[O:42])[N:43]([C@@:44]([C:45]([C:46]([C:47]([N:48]([H:111])[H:112])=[O:49])([H:113])[H:114])([H:115])[H:116])([C:50](=[O:51])[N:52]([C@@:53]([C:54]([C:55]([C:56]([N:57]([H:117])[H:118])=[O:58])([H:119])[H:120])([H:121])[H:122])([C:59](=[O:60])[N:61]([C:62]([C:63]([N:64]([C:65]1:[C:66]([H:123]):[C:67]([H:124]):[C:68]([N+:69](=[O:70])[O-:71]):[C:72]([H:125]):[C:73]:1[N+:74](=[O:75])[O-:76])[H:126])([H:127])[H:128])([H:129])[H:130])[H:131])[H:132])[H:133])[H:134])[H:135])[H:136])[H:110])=[O:5])([H:108])[H:109])[H:107])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:137])([H:138])[H:139])([C:41](=[O:42])[N:43]([C@@:44]([C:45]([C:46]([C:47]([N:48]([H:111])[H:112])=[O:49])([H:113])[H:114])([H:115])[H:116])([C:50](=[O:51])[N:52]([C@@:53]([C:54]([C:55]([C:56]([N:57]([H:117])[H:118])=[O:58])([H:119])[H:120])([H:121])[H:122])([C:59](=[O:60])[N:61]([C:62]([C:63]([N:64]([C:65]1:[C:66]([H:123]):[C:67]([H:124]):[C:68]([N+:69](=[O:70])[O-:71]):[C:72]([H:125]):[C:73]:1[N+:74](=[O:75])[O-:76])[H:126])([H:127])[H:128])([H:129])[H:130])[H:131])[H:132])[H:133])[H:134])[H:135])[H:136])[H:110])=[O:5])([H:108])[H:109])[H:107]

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-R5936

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