EVODEX.1-P1813 - Partial Reaction

SMIRKS

[H][O:91][C:90]([C:89]([O:88][C:86]([C:85]([C:84]([C:83]([C:82]([C:81]([C:80]([C:79]([C:78](=[C:77]([C:76]([C:75]([C:74]([C:73]([C:72]([C:71]([C:70]([H:218])([H:219])[H:220])([H:216])[H:217])([H:214])[H:215])([H:212])[H:213])([H:210])[H:211])([H:208])[H:209])([H:206])[H:207])[H:205])[H:204])([H:202])[H:203])([H:200])[H:201])([H:198])[H:199])([H:196])[H:197])([H:194])[H:195])([H:192])[H:193])([H:190])[H:191])=[O:87])([H:188])[H:189])([C:92]([O:93][P:94](=[O:95])([O:96][H:171])[O:97][C:98]([C:99]([N+:100]([C:101]([H:172])([H:173])[H:174])([C:102]([H:175])([H:176])[H:177])[C:103]([H:178])([H:179])[H:180])([H:181])[H:182])([H:183])[H:184])([H:185])[H:186])[H:187]>>[H]C(=C([H])C([H])([H])C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C(=O)[O:91][C:90]([C:89]([O:88][C:86]([C:85]([C:84]([C:83]([C:82]([C:81]([C:80]([C:79]([C:78](=[C:77]([C:76]([C:75]([C:74]([C:73]([C:72]([C:71]([C:70]([H:218])([H:219])[H:220])([H:216])[H:217])([H:214])[H:215])([H:212])[H:213])([H:210])[H:211])([H:208])[H:209])([H:206])[H:207])[H:205])[H:204])([H:202])[H:203])([H:200])[H:201])([H:198])[H:199])([H:196])[H:197])([H:194])[H:195])([H:192])[H:193])([H:190])[H:191])=[O:87])([H:188])[H:189])([C:92]([O:93][P:94](=[O:95])([O:96][H:171])[O:97][C:98]([C:99]([N+:100]([C:101]([H:172])([H:173])[H:174])([C:102]([H:175])([H:176])[H:177])[C:103]([H:178])([H:179])[H:180])([H:181])[H:182])([H:183])[H:184])([H:185])[H:186])[H:187])C([H])([H])C([H])=C([H])C([H])([H])C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

Derived Operators

EVODEX.1-F92 - Elemental Balance

C	20
O	1
H	30

EVODEX.1-M62 - Mass Difference

286.2298

EVODEX.1-E667 - Reaction Operator E

[#6:24]-[#8:25]-[H]>>[#6](-[#6](-[#6](-[#6](-[#6](-[#6](=[#6](-[#6](-[#6](=[#6](-[#6](-[#6](=[#6](-[#6](-[#6](=[#6](-[#6](-[#6](-[#6](-[#6](=[#8])-[#8:25]-[#6:24])(-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])(-[H])-[H]

EVODEX.1-C158 - Reaction Operator C

[H]-[#8:86]>>[H]-[#6](=[#6](-[H])-[#6](-[H])(-[H])-[#6](-[H])=[#6](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#8:86])-[#6](-[H])(-[H])-[#6](-[H])=[#6](-[H])-[#6](-[H])(-[H])-[#6](-[H])=[#6](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H]

EVODEX.1-N72 - Reaction Operator N

[H]-[#8:86]-[#6:85]>>[H]-[#6](=[#6](-[H])-[#6](-[H])(-[H])-[#6](-[H])=[#6](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#8:86]-[#6:85])-[#6](-[H])(-[H])-[#6](-[H])=[#6](-[H])-[#6](-[H])(-[H])-[#6](-[H])=[#6](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H]

EVODEX.1-Em8 - Reaction Operator Em

[H]-[#8:28]-[#6:27]>>[#6]-[#6](=[#8])-[#8:28]-[#6:27]

EVODEX.1-Cm7 - Reaction Operator Cm

[H]-[#8:28]>>[#6]-[#8:28]

EVODEX.1-Nm5 - Reaction Operator Nm

[H]-[#8:28]-[#6:27]>>[#6]-[#6](=[#8])-[#8:28]-[#6:27]

Source Full Reactions

EVODEX.1-R2464

[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]([C:19]([C:20](=[O:21])[S:22][C:23]([C:24]([N:25]([C:26](=[O:27])[C:28]([C:29]([N:30]([C:31](=[O:32])[C@:33]([O:34][H:104])([C:35]([C:36]([H:105])([H:106])[H:107])([C:37]([H:108])([H:109])[H:110])[C:38]([O:39][P:40](=[O:41])([O:42][H:111])[O:43][P:44](=[O:45])([O:46][H:112])[O:47][C:48]([C@@:49]1([H:113])[O:50][C@:51]([N:52]2:[C:53]([H:114]):[N:54]:[C:55]3:[C:56]([N:57]([H:115])[H:116]):[N:58]:[C:59]([H:117]):[N:60]:[C:61]:2:3)([H:118])[C@@:62]([O:63][H:119])([H:120])[C@@:64]1([O:65][P:66](=[O:67])([O:68][H:121])[O:69][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:153])[H:154])([H:155])[H:156])[H:157])[H:158])([H:159])[H:160])([H:161])[H:162])([H:163])[H:164])([H:165])[H:166])([H:167])([H:168])[H:169].[H][O:91][C:90]([C:89]([O:88][C:86]([C:85]([C:84]([C:83]([C:82]([C:81]([C:80]([C:79]([C:78](=[C:77]([C:76]([C:75]([C:74]([C:73]([C:72]([C:71]([C:70]([H:218])([H:219])[H:220])([H:216])[H:217])([H:214])[H:215])([H:212])[H:213])([H:210])[H:211])([H:208])[H:209])([H:206])[H:207])[H:205])[H:204])([H:202])[H:203])([H:200])[H:201])([H:198])[H:199])([H:196])[H:197])([H:194])[H:195])([H:192])[H:193])([H:190])[H:191])=[O:87])([H:188])[H:189])([C:92]([O:93][P:94](=[O:95])([O:96][H:171])[O:97][C:98]([C:99]([N+:100]([C:101]([H:172])([H:173])[H:174])([C:102]([H:175])([H:176])[H:177])[C:103]([H:178])([H:179])[H:180])([H:181])[H:182])([H:183])[H:184])([H:185])[H:186])[H:187]>>[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]([C:19]([C:20](=[O:21])[O:91][C:90]([C:89]([O:88][C:86]([C:85]([C:84]([C:83]([C:82]([C:81]([C:80]([C:79]([C:78](=[C:77]([C:76]([C:75]([C:74]([C:73]([C:72]([C:71]([C:70]([H:218])([H:219])[H:220])([H:216])[H:217])([H:214])[H:215])([H:212])[H:213])([H:210])[H:211])([H:208])[H:209])([H:206])[H:207])[H:205])[H:204])([H:202])[H:203])([H:200])[H:201])([H:198])[H:199])([H:196])[H:197])([H:194])[H:195])([H:192])[H:193])([H:190])[H:191])=[O:87])([H:188])[H:189])([C:92]([O:93][P:94](=[O:95])([O:96][H:171])[O:97][C:98]([C:99]([N+:100]([C:101]([H:172])([H:173])[H:174])([C:102]([H:175])([H:176])[H:177])[C:103]([H:178])([H:179])[H:180])([H:181])[H:182])([H:183])[H:184])([H:185])[H:186])[H:187])([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])([H:165])[H:166])([H:167])([H:168])[H:169].[H][S:22][C:23]([C:24]([N:25]([C:26](=[O:27])[C:28]([C:29]([N:30]([C:31](=[O:32])[C@:33]([O:34][H:104])([C:35]([C:36]([H:105])([H:106])[H:107])([C:37]([H:108])([H:109])[H:110])[C:38]([O:39][P:40](=[O:41])([O:42][H:111])[O:43][P:44](=[O:45])([O:46][H:112])[O:47][C:48]([C@@:49]1([H:113])[O:50][C@:51]([N:52]2:[C:53]([H:114]):[N:54]:[C:55]3:[C:56]([N:57]([H:115])[H:116]):[N:58]:[C:59]([H:117]):[N:60]:[C:61]:2:3)([H:118])[C@@:62]([O:63][H:119])([H:120])[C@@:64]1([O:65][P:66](=[O:67])([O:68][H:121])[O:69][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]