EVODEX.1-P5252 - Partial Reaction

SMIRKS

[H]OC([H])([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)[N:36]([C@@:37]([C:38]([C:39]1:[C:40]([H:117]):[N:41]([H:118]):[C:42]2:[C:43]([H:119]):[C:44]([H:120]):[C:45]([H:121]):[C:46]([H:122]):[C:47]:1:2)([H:123])[H:124])([C:48](=[O:49])[N:50]([C:51]([C:52](=[O:53])[N:54]([C@@:55]([C:56]([C:57]1:[C:58]([H:125]):[C:59]([H:126]):[C:60]([H:127]):[C:61]([H:128]):[C:62]:1[H:129])([H:130])[H:131])([C:63](=[O:64])[N:65]([C@@:66]([C:67]([C:68]([C:69]([N:70]([C:71](=[N:72][H:132])[N:73]([H:133])[H:134])[H:135])([H:136])[H:137])([H:138])[H:139])([H:140])[H:141])([C:74](=[O:75])[N:76]([C@@:77]([C:78]([C:79]([C:80]([C:81]([N:82]([H:142])[H:143])([H:144])[H:145])([H:146])[H:147])([H:148])[H:149])([H:150])[H:151])([C:83](=[O:84])[O:85][H:152])[H:153])[H:154])[H:155])[H:156])[H:157])[H:158])([H:159])[H:160])[H:161])[H:162])[H:163])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])N([H])[H]>>[H][N:36]([C@@:37]([C:38]([C:39]1:[C:40]([H:117]):[N:41]([H:118]):[C:42]2:[C:43]([H:119]):[C:44]([H:120]):[C:45]([H:121]):[C:46]([H:122]):[C:47]:1:2)([H:123])[H:124])([C:48](=[O:49])[N:50]([C:51]([C:52](=[O:53])[N:54]([C@@:55]([C:56]([C:57]1:[C:58]([H:125]):[C:59]([H:126]):[C:60]([H:127]):[C:61]([H:128]):[C:62]:1[H:129])([H:130])[H:131])([C:63](=[O:64])[N:65]([C@@:66]([C:67]([C:68]([C:69]([N:70]([C:71](=[N:72][H:132])[N:73]([H:133])[H:134])[H:135])([H:136])[H:137])([H:138])[H:139])([H:140])[H:141])([C:74](=[O:75])[N:76]([C@@:77]([C:78]([C:79]([C:80]([C:81]([N:82]([H:142])[H:143])([H:144])[H:145])([H:146])[H:147])([H:148])[H:149])([H:150])[H:151])([C:83](=[O:84])[O:85][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-F517 - Elemental Balance

O	-7
C	-22
N	-6
H	-38

EVODEX.1-M490 - Mass Difference

-498.28044

EVODEX.1-E1335 - Reaction Operator E

[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[#6@](-[#7](-[#6](=[#8])-[#6@@](-[#7](-[#6](=[#8])-[#6@](-[#6](-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6@@](-[#7](-[H])-[H])(-[#6](-[#8]-[H])(-[H])-[H])-[H])-[H])-[H])-[H])(-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[H])-[H])-[H])(-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#6](-[#6](-[#7](-[H])-[H])=[#8])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#7:36](-[#6@@:37])-[H:163])-[H])-[H])-[H])(-[H])-[H])-[H])(-[H])(-[H])-[H]>>[#7:36](-[#6@@:37])(-[H:163])-[H]

EVODEX.1-C657 - Reaction Operator C

[H]-[#8]-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:36])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#7](-[H])-[H]>>[H]-[#7:36]

EVODEX.1-N813 - Reaction Operator N

[H]-[#8]-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:36](-[#6@@:37])-[H:163])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#7](-[H])-[H]>>[H]-[#7:36](-[#6@@:37])-[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-R6013

[C:1]([C:2]([C:3]([H:87])([H:88])[H:89])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@@:9]([N:10]([C:11](=[O:12])[C@:13]([C:14]([H:90])([H:91])[H:92])([N:15]([C:16](=[O:17])[C@@:18]([N:19]([H:93])[H:94])([C:20]([O:21][H:95])([H:96])[H:97])[H:98])[H:99])[H:100])[H:101])([C:22]([C:23]([H:102])([H:103])[H:104])([C:24]([H:105])([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]([H:111])[H:112])=[O:33])([H:113])[H:114])([H:115])[H:116])([C:34](=[O:35])[N:36]([C@@:37]([C:38]([C:39]1:[C:40]([H:117]):[N:41]([H:118]):[C:42]2:[C:43]([H:119]):[C:44]([H:120]):[C:45]([H:121]):[C:46]([H:122]):[C:47]:1:2)([H:123])[H:124])([C:48](=[O:49])[N:50]([C:51]([C:52](=[O:53])[N:54]([C@@:55]([C:56]([C:57]1:[C:58]([H:125]):[C:59]([H:126]):[C:60]([H:127]):[C:61]([H:128]):[C:62]:1[H:129])([H:130])[H:131])([C:63](=[O:64])[N:65]([C@@:66]([C:67]([C:68]([C:69]([N:70]([C:71](=[N:72][H:132])[N:73]([H:133])[H:134])[H:135])([H:136])[H:137])([H:138])[H:139])([H:140])[H:141])([C:74](=[O:75])[N:76]([C@@:77]([C:78]([C:79]([C:80]([C:81]([N:82]([H:142])[H:143])([H:144])[H:145])([H:146])[H:147])([H:148])[H:149])([H:150])[H:151])([C:83](=[O:84])[O:85][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:86][H:173]>>[C:1]([C:2]([C:3]([H:87])([H:88])[H:89])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@@:9]([N:10]([C:11](=[O:12])[C@:13]([C:14]([H:90])([H:91])[H:92])([N:15]([C:16](=[O:17])[C@@:18]([N:19]([H:93])[H:94])([C:20]([O:21][H:95])([H:96])[H:97])[H:98])[H:99])[H:100])[H:101])([C:22]([C:23]([H:102])([H:103])[H:104])([C:24]([H:105])([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]([H:111])[H:112])=[O:33])([H:113])[H:114])([H:115])[H:116])([C:34](=[O:35])[O:86][H:173])[H:164])[H:165])[H:166])([H:167])[H:168])[H:169])([H:170])([H:171])[H:172].[H][N:36]([C@@:37]([C:38]([C:39]1:[C:40]([H:117]):[N:41]([H:118]):[C:42]2:[C:43]([H:119]):[C:44]([H:120]):[C:45]([H:121]):[C:46]([H:122]):[C:47]:1:2)([H:123])[H:124])([C:48](=[O:49])[N:50]([C:51]([C:52](=[O:53])[N:54]([C@@:55]([C:56]([C:57]1:[C:58]([H:125]):[C:59]([H:126]):[C:60]([H:127]):[C:61]([H:128]):[C:62]:1[H:129])([H:130])[H:131])([C:63](=[O:64])[N:65]([C@@:66]([C:67]([C:68]([C:69]([N:70]([C:71](=[N:72][H:132])[N:73]([H:133])[H:134])[H:135])([H:136])[H:137])([H:138])[H:139])([H:140])[H:141])([C:74](=[O:75])[N:76]([C@@:77]([C:78]([C:79]([C:80]([C:81]([N:82]([H:142])[H:143])([H:144])[H:145])([H:146])[H:147])([H:148])[H:149])([H:150])[H:151])([C:83](=[O:84])[O:85][H:152])[H:153])[H:154])[H:155])[H:156])[H:157])[H:158])([H:159])[H:160])[H:161])[H:162])[H:163]