EVODEX.1-P2057 - Partial Reaction

SMIRKS

[C:29]([C:30]([C:31]([C:32]([C:33]([C:34]([C:35]([C:36]([C:37]([C:38]([C:39]([C:40]([C:41]([C:42]([C:43]([C:44](=[O:45])[O:46][C:47]([C:48]([C:49]([O:50][C:51](=[O:52])[C:53]([C:54]([C:55]([C:56]([C:57]([C:58]([C:59]([C:60]([C:61]([C:62]([C:63]([C:64]([C:65]([C:66]([C:67]([H:132])([H:133])[H:134])([H:135])[H:136])([H:137])[H:138])([H:139])[H:140])([H:141])[H:142])([H:143])[H:144])([H:145])[H:146])([H:147])[H:148])([H:149])[H:150])([H:151])[H:152])([H:153])[H:154])([H:155])[H:156])([H:157])[H:158])([H:159])[H:160])([H:161])[H:162])([H:163])[H:164])([O:68][C:69](=[O:70])[C:71]([C:72]([C:73]([C:74]([C:75]([C:76]([C:77]([C:78]([C:79]([C:80]([C:81]([C:82]([C:83]([C:84]([C:85]([H:165])([H:166])[H:167])([H:168])[H:169])([H:170])[H:171])([H:172])[H:173])([H:174])[H:175])([H:176])[H:177])([H:178])[H:179])([H:180])[H:181])([H:182])[H:183])([H:184])[H:185])([H:186])[H:187])([H:188])[H:189])([H:190])[H:191])([H:192])[H:193])([H:194])[H:195])[H:196])([H:197])[H:198])([H:199])[H:200])([H:201])[H:202])([H:203])[H:204])([H:205])[H:206])([H:207])[H:208])([H:209])[H:210])([H:211])[H:212])([H:213])[H:214])([H:215])[H:216])([H:217])[H:218])([H:219])[H:220])([H:221])[H:222])([H:223])[H:224])([H:225])[H:226])([H:227])([H:228])[H:229]>>[H]C1=C2C([H])([H])[C@@]([H])(O[C:51](=[O:52])[C:53]([C:54]([C:55]([C:56]([C:57]([C:58]([C:59]([C:60]([C:61]([C:62]([C:63]([C:64]([C:65]([C:66]([C:67]([H:132])([H:133])[H:134])([H:135])[H:136])([H:137])[H:138])([H:139])[H:140])([H:141])[H:142])([H:143])[H:144])([H:145])[H:146])([H:147])[H:148])([H:149])[H:150])([H:151])[H:152])([H:153])[H:154])([H:155])[H:156])([H:157])[H:158])([H:159])[H:160])([H:161])[H:162])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]2([H])C1([H])[H].[H][O:50][C:49]([C:48]([C:47]([O:46][C:44]([C:43]([C:42]([C:41]([C:40]([C:39]([C:38]([C:37]([C:36]([C:35]([C:34]([C:33]([C:32]([C:31]([C:30]([C:29]([H:227])([H:228])[H:229])([H:225])[H:226])([H:223])[H:224])([H:221])[H:222])([H:219])[H:220])([H:217])[H:218])([H:215])[H:216])([H:213])[H:214])([H:211])[H:212])([H:209])[H:210])([H:207])[H:208])([H:205])[H:206])([H:203])[H:204])([H:201])[H:202])([H:199])[H:200])=[O:45])([H:197])[H:198])([O:68][C:69](=[O:70])[C:71]([C:72]([C:73]([C:74]([C:75]([C:76]([C:77]([C:78]([C:79]([C:80]([C:81]([C:82]([C:83]([C:84]([C:85]([H:165])([H:166])[H:167])([H:168])[H:169])([H:170])[H:171])([H:172])[H:173])([H:174])[H:175])([H:176])[H:177])([H:178])[H:179])([H:180])[H:181])([H:182])[H:183])([H:184])[H:185])([H:186])[H:187])([H:188])[H:189])([H:190])[H:191])([H:192])[H:193])([H:194])[H:195])[H:196])([H:163])[H:164]

Derived Operators

EVODEX.1-F193 - Elemental Balance

C	27
O	1
H	46

EVODEX.1-M274 - Mass Difference

386.35508

EVODEX.1-E891 - Reaction Operator E

[#6:51]-[#8:52]-[#6:53](=[#8:54])-[#6:55]>>[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[#6](-[#6](-[#6@@](-[#6](-[H])(-[H])-[H])(-[#6@@]1(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@]2(-[H])-[#6@]3(-[H])-[#6](-[H])(-[H])-[#6](-[H])=[#6]4-[#6](-[H])(-[H])-[#6@](-[#8]-[#6:53](=[#8:54])-[#6:55])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@]-4(-[#6](-[H])(-[H])-[H])-[#6@@]-3(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@]-1-2-[#6](-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])(-[H])(-[H])-[H].[#6:51]-[#8:52]-[H]

EVODEX.1-C324 - Reaction Operator C

[#8:52]-[#6:53]>>[H]-[#6]1=[#6]2-[#6](-[H])(-[H])-[#6@@](-[H])(-[#8]-[#6:53])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@]-2(-[#6](-[H])(-[H])-[H])-[#6@@]2(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@]3(-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@]-3(-[H])-[#6@](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6@]-2(-[H])-[#6]-1(-[H])-[H].[H]-[#8:52]

EVODEX.1-N375 - Reaction Operator N

[#6:51]-[#8:52]-[#6:53](=[#8:54])-[#6:55]>>[H]-[#6]1=[#6]2-[#6](-[H])(-[H])-[#6@@](-[H])(-[#8]-[#6:53](=[#8:54])-[#6:55])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@]-2(-[#6](-[H])(-[H])-[H])-[#6@@]2(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@]3(-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@]-3(-[H])-[#6@](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6@]-2(-[H])-[#6]-1(-[H])-[H].[H]-[#8:52]-[#6:51]

EVODEX.1-Em94 - Reaction Operator Em

[#6:51]-[#8:52]-[#6:53](=[#8:54])-[#6:55]>>[#6]-[#8]-[#6:53](=[#8:54])-[#6:55].[H]-[#8:52]-[#6:51]

EVODEX.1-Cm11 - Reaction Operator Cm

[#6:3]-[#8:4]>>[#8]-[#6:3].[H]-[#8:4]

EVODEX.1-Nm127 - Reaction Operator Nm

[#6:51]-[#8:52]-[#6:53](=[#8:54])-[#6:55]>>[#6]-[#8]-[#6:53](=[#8:54])-[#6:55].[H]-[#8:52]-[#6:51]

Source Full Reactions

EVODEX.1-R2691

[H][O:19][C@:18]1([H:105])[C:17]([H:102])([H:103])[C:16]2=[C:15]([H:101])[C:14]([H:99])([H:100])[C@@:13]3([H:98])[C@:12]4([H:97])[C:11]([H:95])([H:96])[C:10]([H:93])([H:94])[C@@:9]([C@@:7]([C:6]([C:5]([C:4]([C:2]([C:1]([H:129])([H:130])[H:131])([C:3]([H:86])([H:87])[H:88])[H:128])([H:126])[H:127])([H:124])[H:125])([H:122])[H:123])([C:8]([H:89])([H:90])[H:91])[H:121])([H:92])[C@@:27]4([C:28]([H:118])([H:119])[H:120])[C:26]([H:116])([H:117])[C:25]([H:114])([H:115])[C@:24]3([H:113])[C@@:22]2([C:23]([H:110])([H:111])[H:112])[C:21]([H:108])([H:109])[C:20]1([H:106])[H:107].[C:29]([C:30]([C:31]([C:32]([C:33]([C:34]([C:35]([C:36]([C:37]([C:38]([C:39]([C:40]([C:41]([C:42]([C:43]([C:44](=[O:45])[O:46][C:47]([C:48]([C:49]([O:50][C:51](=[O:52])[C:53]([C:54]([C:55]([C:56]([C:57]([C:58]([C:59]([C:60]([C:61]([C:62]([C:63]([C:64]([C:65]([C:66]([C:67]([H:132])([H:133])[H:134])([H:135])[H:136])([H:137])[H:138])([H:139])[H:140])([H:141])[H:142])([H:143])[H:144])([H:145])[H:146])([H:147])[H:148])([H:149])[H:150])([H:151])[H:152])([H:153])[H:154])([H:155])[H:156])([H:157])[H:158])([H:159])[H:160])([H:161])[H:162])([H:163])[H:164])([O:68][C:69](=[O:70])[C:71]([C:72]([C:73]([C:74]([C:75]([C:76]([C:77]([C:78]([C:79]([C:80]([C:81]([C:82]([C:83]([C:84]([C:85]([H:165])([H:166])[H:167])([H:168])[H:169])([H:170])[H:171])([H:172])[H:173])([H:174])[H:175])([H:176])[H:177])([H:178])[H:179])([H:180])[H:181])([H:182])[H:183])([H:184])[H:185])([H:186])[H:187])([H:188])[H:189])([H:190])[H:191])([H:192])[H:193])([H:194])[H:195])[H:196])([H:197])[H:198])([H:199])[H:200])([H:201])[H:202])([H:203])[H:204])([H:205])[H:206])([H:207])[H:208])([H:209])[H:210])([H:211])[H:212])([H:213])[H:214])([H:215])[H:216])([H:217])[H:218])([H:219])[H:220])([H:221])[H:222])([H:223])[H:224])([H:225])[H:226])([H:227])([H:228])[H:229]>>[C:1]([C:2]([C:3]([H:86])([H:87])[H:88])([C:4]([C:5]([C:6]([C@@:7]([C:8]([H:89])([H:90])[H:91])([C@@:9]1([H:92])[C:10]([H:93])([H:94])[C:11]([H:95])([H:96])[C@@:12]2([H:97])[C@:13]3([H:98])[C:14]([H:99])([H:100])[C:15]([H:101])=[C:16]4[C:17]([H:102])([H:103])[C@:18]([O:19][C:51](=[O:52])[C:53]([C:54]([C:55]([C:56]([C:57]([C:58]([C:59]([C:60]([C:61]([C:62]([C:63]([C:64]([C:65]([C:66]([C:67]([H:132])([H:133])[H:134])([H:135])[H:136])([H:137])[H:138])([H:139])[H:140])([H:141])[H:142])([H:143])[H:144])([H:145])[H:146])([H:147])[H:148])([H:149])[H:150])([H:151])[H:152])([H:153])[H:154])([H:155])[H:156])([H:157])[H:158])([H:159])[H:160])([H:161])[H:162])([H:105])[C:20]([H:106])([H:107])[C:21]([H:108])([H:109])[C@:22]4([C:23]([H:110])([H:111])[H:112])[C@@:24]3([H:113])[C:25]([H:114])([H:115])[C:26]([H:116])([H:117])[C@:27]12[C:28]([H:118])([H:119])[H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:128])([H:129])([H:130])[H:131].[H][O:50][C:49]([C:48]([C:47]([O:46][C:44]([C:43]([C:42]([C:41]([C:40]([C:39]([C:38]([C:37]([C:36]([C:35]([C:34]([C:33]([C:32]([C:31]([C:30]([C:29]([H:227])([H:228])[H:229])([H:225])[H:226])([H:223])[H:224])([H:221])[H:222])([H:219])[H:220])([H:217])[H:218])([H:215])[H:216])([H:213])[H:214])([H:211])[H:212])([H:209])[H:210])([H:207])[H:208])([H:205])[H:206])([H:203])[H:204])([H:201])[H:202])([H:199])[H:200])=[O:45])([H:197])[H:198])([O:68][C:69](=[O:70])[C:71]([C:72]([C:73]([C:74]([C:75]([C:76]([C:77]([C:78]([C:79]([C:80]([C:81]([C:82]([C:83]([C:84]([C:85]([H:165])([H:166])[H:167])([H:168])[H:169])([H:170])[H:171])([H:172])[H:173])([H:174])[H:175])([H:176])[H:177])([H:178])[H:179])([H:180])[H:181])([H:182])[H:183])([H:184])[H:185])([H:186])[H:187])([H:188])[H:189])([H:190])[H:191])([H:192])[H:193])([H:194])[H:195])[H:196])([H:163])[H:164]