EVODEX.1-P2691 - Partial Reaction

SMIRKS

[H][S:42][C:41]([C@@:39]([C:37]([N:36]([C@:33]([C:31]([N:30]([C@@:29]([C@:27]([C:26]([C:25]([H:114])([H:115])[H:116])([H:112])[H:113])([C:28]([H:85])([H:86])[H:87])[H:111])([C:43](=[O:44])[N:45]([C@@:46]([C:47]([C:48]1:[C:49]([H:100]):[C:50]([H:101]):[C:51]([H:102]):[C:52]([H:103]):[C:53]:1[H:104])([H:105])[H:106])([C:54](=[O:55])[O:56][H:107])[H:108])[H:109])[H:110])[H:99])=[O:32])([C:34]([S:35][H:88])([H:89])[H:90])[H:98])[H:97])=[O:38])([N:40]([H:91])[H:92])[H:96])([H:94])[H:95]>>[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:42][C:41]([C@@:39]([C:37]([N:36]([C@:33]([C:31]([N:30]([C@@:29]([C@:27]([C:26]([C:25]([H:114])([H:115])[H:116])([H:112])[H:113])([C:28]([H:85])([H:86])[H:87])[H:111])([C:43](=[O:44])[N:45]([C@@:46]([C:47]([C:48]1:[C:49]([H:100]):[C:50]([H:101]):[C:51]([H:102]):[C:52]([H:103]):[C:53]:1[H:104])([H:105])[H:106])([C:54](=[O:55])[O:56][H:107])[H:108])[H:109])[H:110])[H:99])=[O:32])([C:34]([S:35][H:88])([H:89])[H:90])[H:98])[H:97])=[O:38])([N:40]([H:91])[H:92])[H:96])([H:94])[H:95])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-E1045 - Reaction Operator E

([#6:28]-[#6@:29](-[#7:30])(-[#6:49])-[H:110].[#6:47]-[#16:48]-[H])>>([#6](-[#6](-[#6](-[H])(-[H])-[H])=[#6](-[#6](-[#6](-[#6](-[#6](-[H])(-[H])-[H])=[#6](-[#6](-[#6](-[#6](-[#6](-[H])(-[H])-[H])=[#6](-[#6](-[#16:48]-[#6:47])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])(-[H])(-[H])-[H].[#7:30]-[#6@@:29](-[#6:28])(-[#6:49])-[H:110])

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-R3418

[C:1]([C:2]([C:3]([H:57])([H:58])[H:59])=[C:4]([C:5]([C:6]([C:7]([C:8]([H:60])([H:61])[H:62])=[C:9]([C:10]([C:11]([C:12]([C:13]([H:63])([H:64])[H:65])=[C:14]([C:15]([O:16][P:17](=[O:18])([O:19][H:66])[O:20][P:21](=[O:22])([O:23][H:67])[O:24][H:68])([H:69])[H:70])[H:71])([H:72])[H:73])([H:74])[H:75])[H:76])([H:77])[H:78])([H:79])[H:80])[H:81])([H:82])([H:83])[H:84].[H][S:42][C:41]([C@@:39]([C:37]([N:36]([C@:33]([C:31]([N:30]([C@@:29]([C@:27]([C:26]([C:25]([H:114])([H:115])[H:116])([H:112])[H:113])([C:28]([H:85])([H:86])[H:87])[H:111])([C:43](=[O:44])[N:45]([C@@:46]([C:47]([C:48]1:[C:49]([H:100]):[C:50]([H:101]):[C:51]([H:102]):[C:52]([H:103]):[C:53]:1[H:104])([H:105])[H:106])([C:54](=[O:55])[O:56][H:107])[H:108])[H:109])[H:110])[H:99])=[O:32])([C:34]([S:35][H:88])([H:89])[H:90])[H:98])[H:97])=[O:38])([N:40]([H:91])[H:92])[H:96])([H:94])[H:95]>>[C:1]([C:2]([C:3]([H:57])([H:58])[H:59])=[C:4]([C:5]([C:6]([C:7]([C:8]([H:60])([H:61])[H:62])=[C:9]([C:10]([C:11]([C:12]([C:13]([H:63])([H:64])[H:65])=[C:14]([C:15]([S:42][C:41]([C@@:39]([C:37]([N:36]([C@:33]([C:31]([N:30]([C@@:29]([C@:27]([C:26]([C:25]([H:114])([H:115])[H:116])([H:112])[H:113])([C:28]([H:85])([H:86])[H:87])[H:111])([C:43](=[O:44])[N:45]([C@@:46]([C:47]([C:48]1:[C:49]([H:100]):[C:50]([H:101]):[C:51]([H:102]):[C:52]([H:103]):[C:53]:1[H:104])([H:105])[H:106])([C:54](=[O:55])[O:56][H:107])[H:108])[H:109])[H:110])[H:99])=[O:32])([C:34]([S:35][H:88])([H:89])[H:90])[H:98])[H:97])=[O:38])([N:40]([H:91])[H:92])[H:96])([H:94])[H:95])([H:69])[H:70])[H:71])([H:72])[H:73])([H:74])[H:75])[H:76])([H:77])[H:78])([H:79])[H:80])[H:81])([H:82])([H:83])[H:84].[H][O:16][P:17](=[O:18])([O:19][H:66])[O:20][P:21](=[O:22])([O:23][H:67])[O:24][H:68]