EVODEX.1-P2727 - Partial Reaction

SMIRKS

[H][S:34][C:33]([C@@:32]([C:30]([N:29]([C@@:28]([C:26]([C:25]([H:131])([H:132])[H:133])([C:27]([H:96])([H:97])[H:98])[H:130])([C:56](=[O:57])[N:58]([C:59]([C:60](=[O:61])[N:62]([C@@:63]([C:64]([H:120])([H:121])[H:122])([C:65](=[O:66])[O:67][H:123])[H:124])[H:125])([H:126])[H:127])[H:128])[H:129])[H:119])=[O:31])([N:35]([C:36](=[O:37])[C:38]([N:39]([S:40](=[O:41])(=[O:42])[C:43]1:[C:44]([H:102]):[C:45]([H:103]):[C:46]([H:104]):[C:47]2:[C:48]([N:49]([C:50]([H:105])([H:106])[H:107])[C:51]([H:108])([H:109])[H:110]):[C:52]([H:111]):[C:53]([H:112]):[C:54]([H:113]):[C:55]:1:2)[H:114])([H:115])[H:116])[H:117])[H:118])([H:100])[H:101]>>[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:131])([H:132])[H:133])([C:27]([H:96])([H:97])[H:98])[H:130])([C:56](=[O:57])[N:58]([C:59]([C:60](=[O:61])[N:62]([C@@:63]([C:64]([H:120])([H:121])[H:122])([C:65](=[O:66])[O:67][H:123])[H:124])[H:125])([H:126])[H:127])[H:128])[H:129])[H:119])=[O:31])([N:35]([C:36](=[O:37])[C:38]([N:39]([S:40](=[O:41])(=[O:42])[C:43]1:[C:44]([H:102]):[C:45]([H:103]):[C:46]([H:104]):[C:47]2:[C:48]([N:49]([C:50]([H:105])([H:106])[H:107])[C:51]([H:108])([H:109])[H:110]):[C:52]([H:111]):[C:53]([H:112]):[C:54]([H:113]):[C:55]:1:2)[H:114])([H:115])[H:116])[H:117])[H:118])([H:100])[H:101])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-R3450

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