EVODEX.1-P4992 - Partial Reaction

SMIRKS

[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)[N:45]([C@@:46]([C:47]([C:48]1:[C:49]([H:112]):[C:50]([H:113]):[C:51]([N+:52](=[O:53])[O-:54]):[C:55]([H:114]):[C:56]:1[H:115])([H:116])[H:117])([C:57](=[O:58])[N:59]([C@:60]([C:61](=[O:62])[N:63]([C@@:64]([C:65]([C:66]([C:67]([H:118])([H:119])[H:120])([C:68]([H:121])([H:122])[H:123])[H:124])([H:125])[H:126])([C:69](=[O:70])[O:71][H:127])[H:128])[H:129])([C:72]([C:73]([H:130])([H:131])[H:132])([C:74]([H:133])([H:134])[H:135])[H:136])[H:137])[H:138])[H:139])[H:140])C([H])([H])C1:C([H]):C([H]):C([H]):C([H]):C:1[H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C1([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]>>[H][N:45]([C@@:46]([C:47]([C:48]1:[C:49]([H:112]):[C:50]([H:113]):[C:51]([N+:52](=[O:53])[O-:54]):[C:55]([H:114]):[C:56]:1[H:115])([H:116])[H:117])([C:57](=[O:58])[N:59]([C@:60]([C:61](=[O:62])[N:63]([C@@:64]([C:65]([C:66]([C:67]([H:118])([H:119])[H:120])([C:68]([H:121])([H:122])[H:123])[H:124])([H:125])[H:126])([C:69](=[O:70])[O:71][H:127])[H:128])[H:129])([C:72]([C:73]([H:130])([H:131])[H:132])([C:74]([H:133])([H:134])[H:135])[H:136])[H:137])[H:138])[H:139])[H:140]

Derived Operators

EVODEX.1-F508 - Elemental Balance

O	-7
C	-31
N	-6
H	-46

EVODEX.1-M481 - Mass Difference

-614.34308

EVODEX.1-E1326 - Reaction Operator E

[#6](-[#6](-[#6@](-[#6](-[H])(-[H])-[H])(-[#6@](-[#7](-[#6](=[#8])-[#6@]1(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7]-1-[#6](=[#8])-[#6@@](-[#7](-[H])-[H])(-[#6](-[#6](-[#6](-[#6](-[#7](-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#6](-[#6](=[#8])-[#8]-[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])-[#7:45](-[#6@@:46])-[H:151])-[H])-[H])-[H])-[H])-[H])-[H])(-[H])-[H])(-[H])(-[H])-[H]>>[#7:45](-[#6@@:46])(-[H:151])-[H]

EVODEX.1-C628 - Reaction Operator C

[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:45])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@]1(-[H])-[#7](-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6]-1(-[H])-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H]>>[H]-[#7:45]

EVODEX.1-N783 - Reaction Operator N

[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:45](-[#6@@:46])-[H:151])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@]1(-[H])-[#7](-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6]-1(-[H])-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H]>>[H]-[#7:45](-[#6@@:46])-[H:151]

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-R5773

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