EVODEX.1-P2728 - Partial Reaction

SMIRKS

[H][S:43][C:42]([C@@:41]([C:39]([N:38]([C@:37]([C:35]([N:34]([C:33]([C:31]([N:30]([C@@:29]([C:28]([C:27]([S:26][C:25]([H:138])([H:139])[H:140])([H:136])[H:137])([H:134])[H:135])([C:68](=[O:69])[O:70][H:132])[H:133])[H:131])=[O:32])([H:129])[H:130])[H:128])=[O:36])([C:65]([C:66]([H:120])([H:121])[H:122])([C:67]([H:123])([H:124])[H:125])[H:126])[H:127])[H:119])=[O:40])([N:44]([C:45](=[O:46])[C:47]([N:48]([S:49](=[O:50])(=[O:51])[C:52]1:[C:53]([H:102]):[C:54]([H:103]):[C:55]([H:104]):[C:56]2:[C:57]([N:58]([C:59]([H:105])([H:106])[H:107])[C:60]([H:108])([H:109])[H:110]):[C:61]([H:111]):[C:62]([H:112]):[C:63]([H:113]):[C:64]: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:43][C:42]([C@@:41]([C:39]([N:38]([C@:37]([C:35]([N:34]([C:33]([C:31]([N:30]([C@@:29]([C:28]([C:27]([S:26][C:25]([H:138])([H:139])[H:140])([H:136])[H:137])([H:134])[H:135])([C:68](=[O:69])[O:70][H:132])[H:133])[H:131])=[O:32])([H:129])[H:130])[H:128])=[O:36])([C:65]([C:66]([H:120])([H:121])[H:122])([C:67]([H:123])([H:124])[H:125])[H:126])[H:127])[H:119])=[O:40])([N:44]([C:45](=[O:46])[C:47]([N:48]([S:49](=[O:50])(=[O:51])[C:52]1:[C:53]([H:102]):[C:54]([H:103]):[C:55]([H:104]):[C:56]2:[C:57]([N:58]([C:59]([H:105])([H:106])[H:107])[C:60]([H:108])([H:109])[H:110]):[C:61]([H:111]):[C:62]([H:112]):[C:63]([H:113]):[C:64]: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-E1047 - Reaction Operator E

([#6:28]-[#6@:29](-[#7:30])(-[#6:76])-[H:147].[#6:43]-[#6@@:45](-[#7:46]-[#6:47]-[#6@:49](-[#6:50]-[#16:51]-[H])(-[#7:52])-[H:133])(-[#6:73])-[H:142])>>([#6](-[#6](-[#6](-[H])(-[H])-[H])=[#6](-[#6](-[#6](-[#6](-[#6](-[H])(-[H])-[H])=[#6](-[#6](-[#6](-[#6](-[#6](-[H])(-[H])-[H])=[#6](-[#6](-[#16:51]-[#6:50]-[#6@@:49](-[#6:47]-[#7:46]-[#6@:45](-[#6:43])(-[#6:73])-[H:142])(-[#7:52])-[H:133])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])(-[H])(-[H])-[H].[#7:30]-[#6@@:29](-[#6:28])(-[#6:76])-[H:147])

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-R3451

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