EVODEX.1-P2731 - Partial Reaction

SMIRKS

[H][S:34][C:33]([C@@:32]([C:30]([N:29]([C@@:28]([C:26]([C:25]([H:142])([H:143])[H:144])([C:27]([H:103])([H:104])[H:105])[H:141])([C:56](=[O:57])[N:58]([C@@:59]([C:60]([C:61]1:[C:62]([H:127]):[N:63]:[C:64]([H:128]):[N:65]:1[H:129])([H:130])[H:131])([C:66](=[O:67])[N:68]([C@@:69]([C:70]([O:71][H:132])([H:133])[H:134])([C:72](=[O:73])[O:74][H:135])[H:136])[H:137])[H:138])[H:139])[H:140])[H:126])=[O:31])([N:35]([C:36](=[O:37])[C:38]([N:39]([S:40](=[O:41])(=[O:42])[C:43]1:[C:44]([H:109]):[C:45]([H:110]):[C:46]([H:111]):[C:47]2:[C:48]([N:49]([C:50]([H:112])([H:113])[H:114])[C:51]([H:115])([H:116])[H:117]):[C:52]([H:118]):[C:53]([H:119]):[C:54]([H:120]):[C:55]:1:2)[H:121])([H:122])[H:123])[H:124])[H:125])([H:107])[H:108]>>[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])C([H])([H])C([H])([H])C(=C([H])C([H])([H])[S:34][C:33]([C@@:32]([C:30]([N:29]([C@@:28]([C:26]([C:25]([H:142])([H:143])[H:144])([C:27]([H:103])([H:104])[H:105])[H:141])([C:56](=[O:57])[N:58]([C@@:59]([C:60]([C:61]1:[C:62]([H:127]):[N:63]:[C:64]([H:128]):[N:65]:1[H:129])([H:130])[H:131])([C:66](=[O:67])[N:68]([C@@:69]([C:70]([O:71][H:132])([H:133])[H:134])([C:72](=[O:73])[O:74][H:135])[H:136])[H:137])[H:138])[H:139])[H:140])[H:126])=[O:31])([N:35]([C:36](=[O:37])[C:38]([N:39]([S:40](=[O:41])(=[O:42])[C:43]1:[C:44]([H:109]):[C:45]([H:110]):[C:46]([H:111]):[C:47]2:[C:48]([N:49]([C:50]([H:112])([H:113])[H:114])[C:51]([H:115])([H:116])[H:117]):[C:52]([H:118]):[C:53]([H:119]):[C:54]([H:120]):[C:55]:1:2)[H:121])([H:122])[H:123])[H:124])[H:125])([H:107])[H:108])C([H])([H])[H])C([H])([H])[H]

Derived Operators

EVODEX.1-F287 - Elemental Balance

C	15
H	24

EVODEX.1-M37 - Mass Difference

204.18792

EVODEX.1-E1048 - Reaction Operator E

[#6:26]-[#6@:28](-[#7:29]-[#6:30]-[#6@:32](-[#6:33]-[#16:34]-[H])(-[#7:35])-[H:127])(-[#6:56])-[H:144]>>[#6](-[#6](-[#6](-[H])(-[H])-[H])=[#6](-[#6](-[#6](-[#6](-[#6](-[H])(-[H])-[H])=[#6](-[#6](-[#6](-[#6](-[#6](-[H])(-[H])-[H])=[#6](-[#6](-[#16:34]-[#6:33]-[#6@@:32](-[#6:30]-[#7:29]-[#6@@:28](-[#6:26])(-[#6:56])-[H:144])(-[#7:35])-[H:127])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])(-[H])(-[H])-[H]

EVODEX.1-C31 - Reaction Operator C

[H]-[#16:34]>>[H]-[#6](=[#6](-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#6](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#6](-[H])-[#6](-[H])(-[H])-[#16:34])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]

EVODEX.1-N6 - Reaction Operator N

[H]-[#16:34]-[#6:33]>>[H]-[#6](=[#6](-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#6](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#6](-[H])-[#6](-[H])(-[H])-[#16:34]-[#6:33])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]

EVODEX.1-Em29 - Reaction Operator Em

[H]-[#16:13]-[#6:12]>>[#6]-[#6](-[H])(-[H])-[#16:13]-[#6:12]

EVODEX.1-Cm27 - Reaction Operator Cm

[H]-[#16:13]>>[#6]-[#16:13]

EVODEX.1-Nm29 - Reaction Operator Nm

[H]-[#16:13]-[#6:12]>>[#6]-[#6](-[H])(-[H])-[#16:13]-[#6:12]

Source Full Reactions

EVODEX.1-R3454

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