EVODEX.1-P5193 - 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:38]([C@@:39]([C:40]([O:41][H:115])([H:116])[H:117])([C:42](=[O:43])[N:44]([C:45]([C:46](=[O:47])[N:48]([C@@:49]([C:50]([C:51]([C:52]([C:53]([N:54]([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])([C:55](=[O:56])[N:57]([C@@:58]([C:59]([C:60]([C:61]([N:62]([H:128])[H:129])=[O:63])([H:130])[H:131])([H:132])[H:133])([C:64](=[O:65])[N:66]([C:67]([C:68]([N:69]([C:70]1:[C:71]([H:134]):[C:72]([H:135]):[C:73]([N+:74](=[O:75])[O-:76]):[C:77]([H:136]):[C:78]:1[N+:79](=[O:80])[O-:81])[H:137])([H:138])[H:139])([H:140])[H:141])[H:142])[H:143])[H:144])[H:145])[H:146])([H:147])[H:148])[H:149])[H:150])[H:151])N([H])C(=O)[C@@]([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])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]>>[H][N:38]([C@@:39]([C:40]([O:41][H:115])([H:116])[H:117])([C:42](=[O:43])[N:44]([C:45]([C:46](=[O:47])[N:48]([C@@:49]([C:50]([C:51]([C:52]([C:53]([N:54]([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])([C:55](=[O:56])[N:57]([C@@:58]([C:59]([C:60]([C:61]([N:62]([H:128])[H:129])=[O:63])([H:130])[H:131])([H:132])[H:133])([C:64](=[O:65])[N:66]([C:67]([C:68]([N:69]([C:70]1:[C:71]([H:134]):[C:72]([H:135]):[C:73]([N+:74](=[O:75])[O-:76]):[C:77]([H:136]):[C:78]:1[N+:79](=[O:80])[O-:81])[H:137])([H:138])[H:139])([H:140])[H:141])[H:142])[H:143])[H:144])[H:145])[H:146])([H:147])[H:148])[H:149])[H:150])[H:151]

Derived Operators

EVODEX.1-F510 - Elemental Balance

O	-4
C	-25
N	-8
H	-40

EVODEX.1-M483 - Mass Difference

-516.3176000000001

EVODEX.1-E1328 - Reaction Operator E

[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[#6@](-[#7](-[#6](=[#8])-[#6@](-[#6](-[#6](-[#6](-[#6](-[#7](-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[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](-[#7](-[#6](=[#7]-[H])-[#7](-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#7:38](-[#6@@:39])-[H:157])-[H])-[H])-[H])(-[H])-[H])-[H])(-[H])(-[H])-[H]>>[#7:38](-[#6@@:39])(-[H:157])-[H]

EVODEX.1-C629 - Reaction Operator C

[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:38])-[#7](-[H])-[#6](=[#8])-[#6@@](-[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])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]>>[H]-[#7:38]

EVODEX.1-N784 - Reaction Operator N

[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:38](-[#6@@:39])-[H:163])-[#7](-[H])-[#6](=[#8])-[#6@@](-[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])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]>>[H]-[#7:38](-[#6@@:39])-[H:163]

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-R5955

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