EVODEX.1-P1485 - Partial Reaction

SMIRKS

[C:1]([C:2]([C:3](=[C:4]([C:5]([C:6](=[C:7]([C:8]([C:9](=[C:10]([C:11]([C:12]([C:13]([C:14]([C:15]([C:16]([C:17]([C:18](=[O:19])[O:20][C@:21]([C:22]([O:23][C:24](=[O:25])[C:26]([C:27]([C:28]([C:29]([C:30]([C:31]([C:32]([C:33]([C:34]([C:35]([C:36]([C:37]([C:38]([C:39]([C:40]([H:74])([H:75])[H:76])([H:77])[H:78])([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:96])([H:97])[H:98])([H:99])[H:100])([H:101])[H:102])([H:103])[H:104])([H:105])[H:106])([C:41]([O:42][P:43](=[O:44])([O:45][H:107])[O:46][C:47]([C:48]([N+:49]([C:50]([H:108])([H:109])[H:110])([C:51]([H:111])([H:112])[H:113])[C:52]([H:114])([H:115])[H:116])([H:117])[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: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]C(=C([H])C(=C([H])C([H])([H])O[C:24](=[O:25])[C:26]([C:27]([C:28]([C:29]([C:30]([C:31]([C:32]([C:33]([C:34]([C:35]([C:36]([C:37]([C:38]([C:39]([C:40]([H:74])([H:75])[H:76])([H:77])[H:78])([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:96])([H:97])[H:98])([H:99])[H:100])([H:101])[H:102])([H:103])[H:104])C([H])([H])[H])C([H])=C(C([H])=C([H])C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H].[H][O:23][C:22]([C@@:21]([O:20][C:18]([C:17]([C:16]([C:15]([C:14]([C:13]([C:12]([C:11]([C:10](=[C:9]([C:8]([C:7](=[C:6]([C:5]([C:4](=[C:3]([C:2]([C:1]([H:150])([H:151])[H:152])([H:148])[H:149])[H:147])[H:146])([H:144])[H:145])[H:143])[H:142])([H:140])[H:141])[H:139])[H:138])([H:136])[H:137])([H:134])[H:135])([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:126])[H:127])([H:124])[H:125])=[O:19])([C:41]([O:42][P:43](=[O:44])([O:45][H:107])[O:46][C:47]([C:48]([N+:49]([C:50]([H:108])([H:109])[H:110])([C:51]([H:111])([H:112])[H:113])[C:52]([H:114])([H:115])[H:116])([H:117])[H:118])([H:119])[H:120])([H:121])[H:122])[H:123])([H:105])[H:106]

Derived Operators

EVODEX.1-F92 - Elemental Balance

C	20
O	1
H	30

EVODEX.1-M62 - Mass Difference

286.2298

EVODEX.1-E669 - Reaction Operator E

[#6:38]-[#6:39](=[#8:40])-[#8:41]-[#6:42]>>[#6](-[#6]1=[#6](-[#6](=[#6](-[#6](-[#6](-[H])(-[H])-[H])=[#6](-[#6](=[#6](-[#6](-[#6](-[H])(-[H])-[H])=[#6](-[#6](-[#8]-[#6:39](-[#6:38])=[#8:40])(-[H])-[H])-[H])-[H])-[H])-[H])-[H])-[H])-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6]-1(-[H])-[H])(-[H])(-[H])-[H].[#8:41](-[#6:42])-[H]

EVODEX.1-C1057 - Reaction Operator C

([#8:23]-[#6:24].[#6@:21])>>[H]-[#6](=[#6](-[H])-[#6](=[#6](-[H])-[#6](-[H])(-[H])-[#8]-[#6:24])-[#6](-[H])(-[H])-[H])-[#6](-[H])=[#6](-[#6](-[H])=[#6](-[H])-[#6]1=[#6](-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6]-1(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H].([H]-[#8:23].[#6@@:21])

EVODEX.1-N1304 - Reaction Operator N

[#8:20]-[#6@:21](-[#6:22]-[#8:23]-[#6:24](=[#8:25])-[#6:26])(-[#6:41])-[H:123]>>[H]-[#6](=[#6](-[H])-[#6](=[#6](-[H])-[#6](-[H])(-[H])-[#8]-[#6:24](=[#8:25])-[#6:26])-[#6](-[H])(-[H])-[H])-[#6](-[H])=[#6](-[#6](-[H])=[#6](-[H])-[#6]1=[#6](-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6]-1(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H].[H]-[#8:23]-[#6:22]-[#6@@:21](-[#8:20])(-[#6:41])-[H:123]

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-R2015

[C:1]([C:2]([C:3](=[C:4]([C:5]([C:6](=[C:7]([C:8]([C:9](=[C:10]([C:11]([C:12]([C:13]([C:14]([C:15]([C:16]([C:17]([C:18](=[O:19])[O:20][C@:21]([C:22]([O:23][C:24](=[O:25])[C:26]([C:27]([C:28]([C:29]([C:30]([C:31]([C:32]([C:33]([C:34]([C:35]([C:36]([C:37]([C:38]([C:39]([C:40]([H:74])([H:75])[H:76])([H:77])[H:78])([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:96])([H:97])[H:98])([H:99])[H:100])([H:101])[H:102])([H:103])[H:104])([H:105])[H:106])([C:41]([O:42][P:43](=[O:44])([O:45][H:107])[O:46][C:47]([C:48]([N+:49]([C:50]([H:108])([H:109])[H:110])([C:51]([H:111])([H:112])[H:113])[C:52]([H:114])([H:115])[H:116])([H:117])[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: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][O:67][C:66]([C:65](=[C:63]([C:62](=[C:61]([C:60](=[C:58]([C:57](=[C:56]([C:55]1=[C:54]([C:53]([H:180])([H:181])[H:182])[C:73]([H:178])([H:179])[C:72]([H:176])([H:177])[C:71]([H:174])([H:175])[C:68]1([C:69]([H:168])([H:169])[H:170])[C:70]([H:171])([H:172])[H:173])[H:167])[H:166])[C:59]([H:153])([H:154])[H:155])[H:165])[H:164])[H:163])[C:64]([H:156])([H:157])[H:158])[H:162])([H:160])[H:161]>>[C:24](=[O:25])([C:26]([C:27]([C:28]([C:29]([C:30]([C:31]([C:32]([C:33]([C:34]([C:35]([C:36]([C:37]([C:38]([C:39]([C:40]([H:74])([H:75])[H:76])([H:77])[H:78])([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:96])([H:97])[H:98])([H:99])[H:100])([H:101])[H:102])([H:103])[H:104])[O:67][C:66]([C:65](=[C:63]([C:62](=[C:61]([C:60](=[C:58]([C:57](=[C:56]([C:55]1=[C:54]([C:53]([H:180])([H:181])[H:182])[C:73]([H:178])([H:179])[C:72]([H:176])([H:177])[C:71]([H:174])([H:175])[C:68]1([C:69]([H:168])([H:169])[H:170])[C:70]([H:171])([H:172])[H:173])[H:167])[H:166])[C:59]([H:153])([H:154])[H:155])[H:165])[H:164])[H:163])[C:64]([H:156])([H:157])[H:158])[H:162])([H:160])[H:161].[H][O:23][C:22]([C@@:21]([O:20][C:18]([C:17]([C:16]([C:15]([C:14]([C:13]([C:12]([C:11]([C:10](=[C:9]([C:8]([C:7](=[C:6]([C:5]([C:4](=[C:3]([C:2]([C:1]([H:150])([H:151])[H:152])([H:148])[H:149])[H:147])[H:146])([H:144])[H:145])[H:143])[H:142])([H:140])[H:141])[H:139])[H:138])([H:136])[H:137])([H:134])[H:135])([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:126])[H:127])([H:124])[H:125])=[O:19])([C:41]([O:42][P:43](=[O:44])([O:45][H:107])[O:46][C:47]([C:48]([N+:49]([C:50]([H:108])([H:109])[H:110])([C:51]([H:111])([H:112])[H:113])[C:52]([H:114])([H:115])[H:116])([H:117])[H:118])([H:119])[H:120])([H:121])[H:122])[H:123])([H:105])[H:106]