EVODEX.1-P5224 - 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]([C:41]1:[C:42]([H:121]):[C:43]([H:122]):[C:44]([H:123]):[C:45]([H:124]):[C:46]:1[H:125])([H:126])[H:127])([C:47](=[O:48])[N:49]([C@@:50]([C:51]([H:128])([H:129])[H:130])([C:52](=[O:53])[N:54]([C@@:55]([C:56]([C:57]([C:58]([C:59]([N:60]([H:131])[H:132])([H:133])[H:134])([H:135])[H:136])([H:137])[H:138])([H:139])[H:140])([C:61](=[O:62])[N:63]([C@@:64]([C:65]([C:66]([C:67]([N:68]([H:141])[H:142])=[O:69])([H:143])[H:144])([H:145])[H:146])([C:70](=[O:71])[N:72]([C:73]([C:74]([N:75]([C:76]1:[C:77]([H:147]):[C:78]([H:148]):[C:79]([N+:80](=[O:81])[O-:82]):[C:83]([H:149]):[C:84]:1[N+:85](=[O:86])[O-:87])[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])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]([C:41]1:[C:42]([H:121]):[C:43]([H:122]):[C:44]([H:123]):[C:45]([H:124]):[C:46]:1[H:125])([H:126])[H:127])([C:47](=[O:48])[N:49]([C@@:50]([C:51]([H:128])([H:129])[H:130])([C:52](=[O:53])[N:54]([C@@:55]([C:56]([C:57]([C:58]([C:59]([N:60]([H:131])[H:132])([H:133])[H:134])([H:135])[H:136])([H:137])[H:138])([H:139])[H:140])([C:61](=[O:62])[N:63]([C@@:64]([C:65]([C:66]([C:67]([N:68]([H:141])[H:142])=[O:69])([H:143])[H:144])([H:145])[H:146])([C:70](=[O:71])[N:72]([C:73]([C:74]([N:75]([C:76]1:[C:77]([H:147]):[C:78]([H:148]):[C:79]([N+:80](=[O:81])[O-:82]):[C:83]([H:149]):[C:84]:1[N+:85](=[O:86])[O-:87])[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]

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-R5985

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