EVODEX.1-P5251 - 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]([O:39][H:109])([H:110])[H:111])([C:40](=[O:41])[N:42]([C:43]([C:44](=[O:45])[N:46]([C@@:47]([C:48]([C:49]1:[C:50]([H:112]):[C:51]([H:113]):[C:52]([H:114]):[C:53]([H:115]):[C:54]:1[H:116])([H:117])[H:118])([C:55](=[O:56])[N:57]([C@@:58]([C:59]([C:60]([C:61]([N:62]([C:63](=[N:64][H:119])[N:65]([H:120])[H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([C:66](=[O:67])[N:68]([C@@:69]([C:70]([C:71]([C:72]([C:73]([N:74]([H:129])[H:130])([H:131])[H:132])([H:133])[H:134])([H:135])[H:136])([H:137])[H:138])([C:75](=[O:76])[O:77][H:139])[H:140])[H:141])[H:142])[H:143])[H:144])[H:145])([H:146])[H:147])[H:148])[H:149])[H:150])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]([O:39][H:109])([H:110])[H:111])([C:40](=[O:41])[N:42]([C:43]([C:44](=[O:45])[N:46]([C@@:47]([C:48]([C:49]1:[C:50]([H:112]):[C:51]([H:113]):[C:52]([H:114]):[C:53]([H:115]):[C:54]:1[H:116])([H:117])[H:118])([C:55](=[O:56])[N:57]([C@@:58]([C:59]([C:60]([C:61]([N:62]([C:63](=[N:64][H:119])[N:65]([H:120])[H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([C:66](=[O:67])[N:68]([C@@:69]([C:70]([C:71]([C:72]([C:73]([N:74]([H:129])[H:130])([H:131])[H:132])([H:133])[H:134])([H:135])[H:136])([H:137])[H:138])([C:75](=[O:76])[O:77][H:139])[H:140])[H:141])[H:142])[H:143])[H:144])[H:145])([H:146])[H:147])[H:148])[H:149])[H:150]

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-R6012

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