EVODEX.1-P2706 - Partial Reaction

SMIRKS

[H][S:47][C:46]([C@@:44]([C:42]([N:41]([C@:33]([C:31]([N:30]([C@@:29]([C@:27]([C:26]([C:25]([H:117])([H:118])[H:119])([H:115])[H:116])([C:28]([H:85])([H:86])[H:87])[H:114])([C:48](=[O:49])[N:50]([C@@:51]([C:52]([O:53][H:107])([H:108])[H:109])([C:54](=[O:55])[O:56][H:110])[H:111])[H:112])[H:113])[H:106])=[O:32])([C:34]([C:35]([C:36]([N:37]([C:38](=[N:39][H:88])[N:40]([H:89])[H:90])[H:91])([H:92])[H:93])([H:94])[H:95])([H:96])[H:97])[H:105])[H:104])=[O:43])([N:45]([H:98])[H:99])[H:103])([H:101])[H:102]>>[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:47][C:46]([C@@:44]([C:42]([N:41]([C@:33]([C:31]([N:30]([C@@:29]([C@:27]([C:26]([C:25]([H:117])([H:118])[H:119])([H:115])[H:116])([C:28]([H:85])([H:86])[H:87])[H:114])([C:48](=[O:49])[N:50]([C@@:51]([C:52]([O:53][H:107])([H:108])[H:109])([C:54](=[O:55])[O:56][H:110])[H:111])[H:112])[H:113])[H:106])=[O:32])([C:34]([C:35]([C:36]([N:37]([C:38](=[N:39][H:88])[N:40]([H:89])[H:90])[H:91])([H:92])[H:93])([H:94])[H:95])([H:96])[H:97])[H:105])[H:104])=[O:43])([N:45]([H:98])[H:99])[H:103])([H:101])[H:102])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-R3432

[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:47][C:46]([C@@:44]([C:42]([N:41]([C@:33]([C:31]([N:30]([C@@:29]([C@:27]([C:26]([C:25]([H:117])([H:118])[H:119])([H:115])[H:116])([C:28]([H:85])([H:86])[H:87])[H:114])([C:48](=[O:49])[N:50]([C@@:51]([C:52]([O:53][H:107])([H:108])[H:109])([C:54](=[O:55])[O:56][H:110])[H:111])[H:112])[H:113])[H:106])=[O:32])([C:34]([C:35]([C:36]([N:37]([C:38](=[N:39][H:88])[N:40]([H:89])[H:90])[H:91])([H:92])[H:93])([H:94])[H:95])([H:96])[H:97])[H:105])[H:104])=[O:43])([N:45]([H:98])[H:99])[H:103])([H:101])[H:102]>>[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:47][C:46]([C@@:44]([C:42]([N:41]([C@:33]([C:31]([N:30]([C@@:29]([C@:27]([C:26]([C:25]([H:117])([H:118])[H:119])([H:115])[H:116])([C:28]([H:85])([H:86])[H:87])[H:114])([C:48](=[O:49])[N:50]([C@@:51]([C:52]([O:53][H:107])([H:108])[H:109])([C:54](=[O:55])[O:56][H:110])[H:111])[H:112])[H:113])[H:106])=[O:32])([C:34]([C:35]([C:36]([N:37]([C:38](=[N:39][H:88])[N:40]([H:89])[H:90])[H:91])([H:92])[H:93])([H:94])[H:95])([H:96])[H:97])[H:105])[H:104])=[O:43])([N:45]([H:98])[H:99])[H:103])([H:101])[H:102])([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]