EVODEX.1-P5381 - Partial Reaction

SMIRKS

[H]C1:C([H]):C([H]):C(C([H])([H])[C@@]([H])(C(=O)[N:43]([C@@:44]([C:45]([C:46]2:[C:47]([H:126]):[C:48]([H:127]):[C:49]([H:128]):[C:50]([H:129]):[C:51]:2[H:130])([H:131])[H:132])([C:52](=[O:53])[N:54]([C@@:55]([C:56]([O:57][H:133])([H:134])[H:135])([C:58](=[O:59])[N:60]([C@@:61]([C:62]([C:63]([N:64]([H:136])[H:137])=[O:65])([H:138])[H:139])([C:66](=[O:67])[N:68]([C@@:69]([C:70]([C:71]([C:72]([N:73]([H:140])[H:141])=[O:74])([H:142])[H:143])([H:144])[H:145])([C:75](=[O:76])[N:77]([C:78]([C:79]([N:80]([C:81]2:[C:82]([H:146]):[C:83]([H:147]):[C:84]([N+:85](=[O:86])[O-:87]):[C:88]([H:148]):[C:89]:2[N+:90](=[O:91])[O-:92])[H:149])([H:150])[H:151])([H:152])[H:153])[H:154])[H:155])[H:156])[H:157])[H:158])[H:159])[H:160])[H:161])[H:162])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C2:C([H]):C([H]):C([H]):C([H]):C:2N([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]):C([H]):C:1[H]>>[H][N:43]([C@@:44]([C:45]([C:46]1:[C:47]([H:126]):[C:48]([H:127]):[C:49]([H:128]):[C:50]([H:129]):[C:51]:1[H:130])([H:131])[H:132])([C:52](=[O:53])[N:54]([C@@:55]([C:56]([O:57][H:133])([H:134])[H:135])([C:58](=[O:59])[N:60]([C@@:61]([C:62]([C:63]([N:64]([H:136])[H:137])=[O:65])([H:138])[H:139])([C:66](=[O:67])[N:68]([C@@:69]([C:70]([C:71]([C:72]([N:73]([H:140])[H:141])=[O:74])([H:142])[H:143])([H:144])[H:145])([C:75](=[O:76])[N:77]([C:78]([C:79]([N:80]([C:81]1:[C:82]([H:146]):[C:83]([H:147]):[C:84]([N+:85](=[O:86])[O-:87]):[C:88]([H:148]):[C:89]:1[N+:90](=[O:91])[O-:92])[H:149])([H:150])[H:151])([H:152])[H:153])[H:154])[H:155])[H:156])[H:157])[H:158])[H:159])[H:160])[H:161])[H:162]

Derived Operators

EVODEX.1-F537 - Elemental Balance

O	-5
C	-31
N	-6
H	-42

EVODEX.1-M509 - Mass Difference

-578.3219599999999

EVODEX.1-E1356 - Reaction Operator E

[#6](-[#6](-[#6@](-[#6](-[H])(-[H])-[H])(-[#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])(-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#6](-[#6](-[#6](-[#7](-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#6](=[#8])-[#7:43](-[#6@@:44])-[H:162])-[H])-[H])-[H])-[H])-[H])-[H])(-[H])-[H])(-[H])(-[H])-[H]>>[#7:43](-[#6@@:44])(-[H:162])-[H]

EVODEX.1-C670 - Reaction Operator C

[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:43])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2-[#7](-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:43]

EVODEX.1-N827 - Reaction Operator N

[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:43](-[#6@@:44])-[H:162])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2-[#7](-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:43](-[#6@@:44])-[H:162]

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-R6131

[C:1]([C:2]([C@:3]([C:4]([H:94])([H:95])[H:96])([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([H:97])([H:98])[H:99])([N:11]([C:12](=[O:13])[C:14]1:[C:15]([H:100]):[C:16]([H:101]):[C:17]([H:102]):[C:18]([H:103]):[C:19]:1[N:20]([H:104])[H:105])[H:106])[H:107])[H:108])([C:21](=[O:22])[N:23]([C@@:24]([C:25]([C:26]([C:27]([C:28]([N:29]([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])([C:30](=[O:31])[N:32]([C@@:33]([C:34]([C:35]1:[C:36]([H:119]):[C:37]([H:120]):[C:38]([H:121]):[C:39]([H:122]):[C:40]:1[H:123])([H:124])[H:125])([C:41](=[O:42])[N:43]([C@@:44]([C:45]([C:46]1:[C:47]([H:126]):[C:48]([H:127]):[C:49]([H:128]):[C:50]([H:129]):[C:51]:1[H:130])([H:131])[H:132])([C:52](=[O:53])[N:54]([C@@:55]([C:56]([O:57][H:133])([H:134])[H:135])([C:58](=[O:59])[N:60]([C@@:61]([C:62]([C:63]([N:64]([H:136])[H:137])=[O:65])([H:138])[H:139])([C:66](=[O:67])[N:68]([C@@:69]([C:70]([C:71]([C:72]([N:73]([H:140])[H:141])=[O:74])([H:142])[H:143])([H:144])[H:145])([C:75](=[O:76])[N:77]([C:78]([C:79]([N:80]([C:81]1:[C:82]([H:146]):[C:83]([H:147]):[C:84]([N+:85](=[O:86])[O-:87]):[C:88]([H:148]):[C:89]:1[N+:90](=[O:91])[O-:92])[H:149])([H:150])[H:151])([H:152])[H:153])[H:154])[H:155])[H:156])[H:157])[H:158])[H:159])[H:160])[H:161])[H:162])[H:163])[H:164])[H:165])[H:166])[H:167])[H:168])([H:169])[H:170])([H:171])([H:172])[H:173].[H][O:93][H:174]>>[C:1]([C:2]([C@:3]([C:4]([H:94])([H:95])[H:96])([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([H:97])([H:98])[H:99])([N:11]([C:12](=[O:13])[C:14]1:[C:15]([H:100]):[C:16]([H:101]):[C:17]([H:102]):[C:18]([H:103]):[C:19]:1[N:20]([H:104])[H:105])[H:106])[H:107])[H:108])([C:21](=[O:22])[N:23]([C@@:24]([C:25]([C:26]([C:27]([C:28]([N:29]([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])([C:30](=[O:31])[N:32]([C@@:33]([C:34]([C:35]1:[C:36]([H:119]):[C:37]([H:120]):[C:38]([H:121]):[C:39]([H:122]):[C:40]:1[H:123])([H:124])[H:125])([C:41](=[O:42])[O:93][H:174])[H:163])[H:164])[H:165])[H:166])[H:167])[H:168])([H:169])[H:170])([H:171])([H:172])[H:173].[H][N:43]([C@@:44]([C:45]([C:46]1:[C:47]([H:126]):[C:48]([H:127]):[C:49]([H:128]):[C:50]([H:129]):[C:51]:1[H:130])([H:131])[H:132])([C:52](=[O:53])[N:54]([C@@:55]([C:56]([O:57][H:133])([H:134])[H:135])([C:58](=[O:59])[N:60]([C@@:61]([C:62]([C:63]([N:64]([H:136])[H:137])=[O:65])([H:138])[H:139])([C:66](=[O:67])[N:68]([C@@:69]([C:70]([C:71]([C:72]([N:73]([H:140])[H:141])=[O:74])([H:142])[H:143])([H:144])[H:145])([C:75](=[O:76])[N:77]([C:78]([C:79]([N:80]([C:81]1:[C:82]([H:146]):[C:83]([H:147]):[C:84]([N+:85](=[O:86])[O-:87]):[C:88]([H:148]):[C:89]:1[N+:90](=[O:91])[O-:92])[H:149])([H:150])[H:151])([H:152])[H:153])[H:154])[H:155])[H:156])[H:157])[H:158])[H:159])[H:160])[H:161])[H:162]