EVODEX.1-P5378 - 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:128]):[C:48]([H:129]):[C:49]([H:130]):[C:50]([H:131]):[C:51]:2[H:132])([H:133])[H:134])([C:52](=[O:53])[N:54]([C@@:55]([C:56]([H:135])([H:136])[H:137])([C:57](=[O:58])[N:59]([C@@:60]([C:61]([C:62]([C:63]([N:64]([C:65](=[N:66][H:138])[N:67]([H:139])[H:140])[H:141])([H:142])[H:143])([H:144])[H:145])([H:146])[H:147])([C:68](=[O:69])[N:70]([C@@:71]([C:72]([C:73]([C:74]([N:75]([H:148])[H:149])=[O:76])([H:150])[H:151])([H:152])[H:153])([C:77](=[O:78])[N:79]([C:80]([C:81]([N:82]([C:83]2:[C:84]([H:154]):[C:85]([H:155]):[C:86]([N+:87](=[O:88])[O-:89]):[C:90]([H:156]):[C:91]:2[N+:92](=[O:93])[O-:94])[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])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:128]):[C:48]([H:129]):[C:49]([H:130]):[C:50]([H:131]):[C:51]:1[H:132])([H:133])[H:134])([C:52](=[O:53])[N:54]([C@@:55]([C:56]([H:135])([H:136])[H:137])([C:57](=[O:58])[N:59]([C@@:60]([C:61]([C:62]([C:63]([N:64]([C:65](=[N:66][H:138])[N:67]([H:139])[H:140])[H:141])([H:142])[H:143])([H:144])[H:145])([H:146])[H:147])([C:68](=[O:69])[N:70]([C@@:71]([C:72]([C:73]([C:74]([N:75]([H:148])[H:149])=[O:76])([H:150])[H:151])([H:152])[H:153])([C:77](=[O:78])[N:79]([C:80]([C:81]([N:82]([C:83]1:[C:84]([H:154]):[C:85]([H:155]):[C:86]([N+:87](=[O:88])[O-:89]):[C:90]([H:156]):[C:91]:1[N+:92](=[O:93])[O-:94])[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]

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-R6128

[C:1]([C:2]([C@:3]([C:4]([H:96])([H:97])[H:98])([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([H:99])([H:100])[H:101])([N:11]([C:12](=[O:13])[C:14]1:[C:15]([H:102]):[C:16]([H:103]):[C:17]([H:104]):[C:18]([H:105]):[C:19]:1[N:20]([H:106])[H:107])[H:108])[H:109])[H:110])([C:21](=[O:22])[N:23]([C@@:24]([C:25]([C:26]([C:27]([C:28]([N:29]([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])([H:119])[H:120])([C:30](=[O:31])[N:32]([C@@:33]([C:34]([C:35]1:[C:36]([H:121]):[C:37]([H:122]):[C:38]([H:123]):[C:39]([H:124]):[C:40]:1[H:125])([H:126])[H:127])([C:41](=[O:42])[N:43]([C@@:44]([C:45]([C:46]1:[C:47]([H:128]):[C:48]([H:129]):[C:49]([H:130]):[C:50]([H:131]):[C:51]:1[H:132])([H:133])[H:134])([C:52](=[O:53])[N:54]([C@@:55]([C:56]([H:135])([H:136])[H:137])([C:57](=[O:58])[N:59]([C@@:60]([C:61]([C:62]([C:63]([N:64]([C:65](=[N:66][H:138])[N:67]([H:139])[H:140])[H:141])([H:142])[H:143])([H:144])[H:145])([H:146])[H:147])([C:68](=[O:69])[N:70]([C@@:71]([C:72]([C:73]([C:74]([N:75]([H:148])[H:149])=[O:76])([H:150])[H:151])([H:152])[H:153])([C:77](=[O:78])[N:79]([C:80]([C:81]([N:82]([C:83]1:[C:84]([H:154]):[C:85]([H:155]):[C:86]([N+:87](=[O:88])[O-:89]):[C:90]([H:156]):[C:91]:1[N+:92](=[O:93])[O-:94])[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:174])[H:175])[H:176])([H:177])[H:178])([H:179])([H:180])[H:181].[H][O:95][H:182]>>[C:1]([C:2]([C@:3]([C:4]([H:96])([H:97])[H:98])([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([H:99])([H:100])[H:101])([N:11]([C:12](=[O:13])[C:14]1:[C:15]([H:102]):[C:16]([H:103]):[C:17]([H:104]):[C:18]([H:105]):[C:19]:1[N:20]([H:106])[H:107])[H:108])[H:109])[H:110])([C:21](=[O:22])[N:23]([C@@:24]([C:25]([C:26]([C:27]([C:28]([N:29]([H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[H:118])([H:119])[H:120])([C:30](=[O:31])[N:32]([C@@:33]([C:34]([C:35]1:[C:36]([H:121]):[C:37]([H:122]):[C:38]([H:123]):[C:39]([H:124]):[C:40]:1[H:125])([H:126])[H:127])([C:41](=[O:42])[O:95][H:182])[H:171])[H:172])[H:173])[H:174])[H:175])[H:176])([H:177])[H:178])([H:179])([H:180])[H:181].[H][N:43]([C@@:44]([C:45]([C:46]1:[C:47]([H:128]):[C:48]([H:129]):[C:49]([H:130]):[C:50]([H:131]):[C:51]:1[H:132])([H:133])[H:134])([C:52](=[O:53])[N:54]([C@@:55]([C:56]([H:135])([H:136])[H:137])([C:57](=[O:58])[N:59]([C@@:60]([C:61]([C:62]([C:63]([N:64]([C:65](=[N:66][H:138])[N:67]([H:139])[H:140])[H:141])([H:142])[H:143])([H:144])[H:145])([H:146])[H:147])([C:68](=[O:69])[N:70]([C@@:71]([C:72]([C:73]([C:74]([N:75]([H:148])[H:149])=[O:76])([H:150])[H:151])([H:152])[H:153])([C:77](=[O:78])[N:79]([C:80]([C:81]([N:82]([C:83]1:[C:84]([H:154]):[C:85]([H:155]):[C:86]([N+:87](=[O:88])[O-:89]):[C:90]([H:156]):[C:91]:1[N+:92](=[O:93])[O-:94])[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]