EVODEX.1-P5056 - Partial Reaction

SMIRKS

[H]C1:C([H]):C([H]):C(C([H])([H])[C@@]([H])(C(=O)[N:38]([C@@:39]([C:40]([C:41]2:[C:42]([H:110]):[C:43]([H:111]):[C:44]([H:112]):[C:45]([H:113]):[C:46]:2[H:114])([H:115])[H:116])([C:47](=[O:48])[N:49]([C@@:50]([C:51]([O:52][H:117])([H:118])[H:119])([C:53](=[O:54])[N:55]([C@@:56]([C:57]([C:58]([C:59]([C:60]([N:61]([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])([H:128])[H:129])([C:62](=[O:63])[N:64]([C:65]([C:66]([N:67]([C:68]2:[C:69]([H:130]):[C:70]([H:131]):[C:71]([N+:72](=[O:73])[O-:74]):[C:75]([H:132]):[C:76]:2[N+:77](=[O:78])[O-:79])[H:133])([H:134])[H:135])([H:136])[H:137])[H:138])[H:139])[H:140])[H:141])[H:142])[H:143])[H:144])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])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]):C([H]):C:1[H]>>[H][N:38]([C@@:39]([C:40]([C:41]1:[C:42]([H:110]):[C:43]([H:111]):[C:44]([H:112]):[C:45]([H:113]):[C:46]:1[H:114])([H:115])[H:116])([C:47](=[O:48])[N:49]([C@@:50]([C:51]([O:52][H:117])([H:118])[H:119])([C:53](=[O:54])[N:55]([C@@:56]([C:57]([C:58]([C:59]([C:60]([N:61]([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])([H:128])[H:129])([C:62](=[O:63])[N:64]([C:65]([C:66]([N:67]([C:68]1:[C:69]([H:130]):[C:70]([H:131]):[C:71]([N+:72](=[O:73])[O-:74]):[C:75]([H:132]):[C:76]:1[N+:77](=[O:78])[O-:79])[H:133])([H:134])[H:135])([H:136])[H:137])[H:138])[H:139])[H:140])[H:141])[H:142])[H:143])[H:144]

Derived Operators

EVODEX.1-F514 - Elemental Balance

O	-4
C	-28
N	-5
H	-37

EVODEX.1-M487 - Mass Difference

-507.28481

EVODEX.1-E1332 - 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]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#6](=[#8])-[#7:38](-[#6@@:39])-[H:160])-[H])-[H])-[H])(-[H])-[H])-[H])(-[H])(-[H])-[H]>>[#7:38](-[#6@@:39])(-[H:160])-[H]

EVODEX.1-C634 - Reaction Operator C

[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#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]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2-[#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]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:38]

EVODEX.1-N789 - Reaction Operator N

[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:38](-[#6@@:39])-[H:148])-[#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])-[#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]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:38](-[#6@@:39])-[H:148]

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-R5830

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