EVODEX.1-P4032 - Partial Reaction

SMIRKS

[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[C:26]([C@@:25]([O:24][C:22]([C:21]([C:20]([C:19](=[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:136])([H:137])[H:138])([H:134])[H:135])[H:133])[H:132])([H:130])[H:131])[H:129])[H:128])([H:126])[H:127])[H:125])[H:124])([H:122])[H:123])[H:121])[H:120])([H:118])[H:119])[H:117])[H:116])([H:114])[H:115])[H:113])[H:112])([H:110])[H:111])([H:108])[H:109])=[O:23])([C:45]([O:46][P:47](=[O:48])([O:49][H:91])[O:50][C:51]([C:52]([N+:53]([C:54]([H:92])([H:93])[H:94])([C:55]([H:95])([H:96])[H:97])[C:56]([H:98])([H:99])[H:100])([H:101])[H:102])([H:103])[H:104])([H:105])[H:106])[H:107])([H:89])[H:90].[H][O:57][H:139]>>[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]([C:21]([C:22](=[O:23])[O:24][C@:25]([C:26]([O:57][H:139])([H:89])[H:90])([C:45]([O:46][P:47](=[O:48])([O:49][H:91])[O:50][C:51]([C:52]([N+:53]([C:54]([H:92])([H:93])[H:94])([C:55]([H:95])([H:96])[H:97])[C:56]([H:98])([H:99])[H:100])([H:101])[H:102])([H:103])[H:104])([H:105])[H:106])[H:107])([H:108])[H:109])([H:110])[H:111])[H:112])[H:113])([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]

Derived Operators

EVODEX.1-F418 - Elemental Balance

O	-2
C	-16
H	-32

EVODEX.1-M406 - Mass Difference

-256.24036

EVODEX.1-E1227 - Reaction Operator E

[#6:23]-[#6:24](-[#8]-[#6](=[#8])-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[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])(-[H:75])-[H:76].[#8:43](-[H:124])-[H]>>[#6:23]-[#6:24](-[#8:43]-[H:124])(-[H:75])-[H:76]

EVODEX.1-C894 - Reaction Operator C

[H]-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#8]-[#6:23]-[#6@@:22].[H]-[#8:54]>>[#6:23](-[#6@:22])-[#8:54]

EVODEX.1-N1119 - Reaction Operator N

EVODEX.1-Em69 - Reaction Operator Em

[#6]-[#8]-[#6:20]-[#6:19].[H]-[#8:50]>>[#6:19]-[#6:20]-[#8:50]

EVODEX.1-Cm6 - Reaction Operator Cm

[H]-[#8:7].[#8]-[#6:11]>>[#8:7]-[#6:11]

EVODEX.1-Nm83 - Reaction Operator Nm

[#6]-[#8]-[#6:20]-[#6:19].[H]-[#8:50]>>[#6:19]-[#6:20]-[#8:50]

Source Full Reactions

EVODEX.1-R4875

[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]([C:21]([C:22](=[O:23])[O:24][C@:25]([C:26]([O:27][C:28](=[O: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]([H:58])([H:59])[H:60])([H:61])[H:62])([H:63])[H:64])([H:65])[H:66])([H:67])[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:85])[H:86])([H:87])[H:88])([H:89])[H:90])([C:45]([O:46][P:47](=[O:48])([O:49][H:91])[O:50][C:51]([C:52]([N+:53]([C:54]([H:92])([H:93])[H:94])([C:55]([H:95])([H:96])[H:97])[C:56]([H:98])([H:99])[H:100])([H:101])[H:102])([H:103])[H:104])([H:105])[H:106])[H:107])([H:108])[H:109])([H:110])[H:111])[H:112])[H:113])([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][O:57][H:139]>>[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]([C:21]([C:22](=[O:23])[O:24][C@:25]([C:26]([O:57][H:139])([H:89])[H:90])([C:45]([O:46][P:47](=[O:48])([O:49][H:91])[O:50][C:51]([C:52]([N+:53]([C:54]([H:92])([H:93])[H:94])([C:55]([H:95])([H:96])[H:97])[C:56]([H:98])([H:99])[H:100])([H:101])[H:102])([H:103])[H:104])([H:105])[H:106])[H:107])([H:108])[H:109])([H:110])[H:111])[H:112])[H:113])([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][O:27][C:28](=[O: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]([H:58])([H:59])[H:60])([H:61])[H:62])([H:63])[H:64])([H:65])[H:66])([H:67])[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:85])[H:86])([H:87])[H:88]