EVODEX.1-P1254 - Partial Reaction

SMIRKS

[H][C:4](=[C:2]([C:1]([H:108])([H:109])[H:110])[C:3]([H:59])([H:60])[H:61])[C:5]([C:6]([C@@:7]([C:8]([H:62])([H:63])[H:64])([C@@:9]1([H:65])[C:10]([H:66])([H:67])[C:11]([H:68])([H:69])[C@@:12]2([C:13]([H:70])([H:71])[H:72])[C@:14]3([H:73])[C:15]([H:74])([H:75])[C:16]([H:76])([H:77])[C@@:17]4([H:78])[C:18]([C:19]([H:79])([H:80])[H:81])([C:20]([H:82])([H:83])[H:84])[C@:21]([O:22][H:85])([H:86])[C:23]([H:87])([H:88])[C:24]([H:89])([H:90])[C@:25]4([C:26]([H:91])([H:92])[H:93])[C@@:27]3([H:94])[C:28]([H:95])([H:96])[C:29]([H:97])([H:98])[C@:30]12[C:31]([H:99])([H:100])[H:101])[H:102])([H:103])[H:104])([H:105])[H:106].[H][C:32]([S+:33]([C:34]([C:35]([C@:36]([N:37]([H:111])[H:112])([C:38](=[O:39])[O:40][H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[C:41]([C@@:42]1([H:119])[O:43][C@:44]([N:45]2:[C:46]([H:120]):[N:47]:[C:48]3:[C:49]([N:50]([H:121])[H:122]):[N:51]:[C:52]([H:123]):[N:53]:[C:54]:2:3)([H:124])[C@@:55]([O:56][H:125])([H:126])[C@@:57]1([O:58][H:127])[H:128])([H:129])[H:130])([H:131])[H:132]>>[H][C:2]([C:1]([H:108])([H:109])[H:110])([C:3]([H:59])([H:60])[H:61])[C:4]([C:5]([C:6]([C@@:7]([C:8]([H:62])([H:63])[H:64])([C@@:9]1([H:65])[C:10]([H:66])([H:67])[C:11]([H:68])([H:69])[C@@:12]2([C:13]([H:70])([H:71])[H:72])[C@:14]3([H:73])[C:15]([H:74])([H:75])[C:16]([H:76])([H:77])[C@@:17]4([H:78])[C:18]([C:19]([H:79])([H:80])[H:81])([C:20]([H:82])([H:83])[H:84])[C@:21]([O:22][H:85])([H:86])[C:23]([H:87])([H:88])[C:24]([H:89])([H:90])[C@:25]4([C:26]([H:91])([H:92])[H:93])[C@@:27]3([H:94])[C:28]([H:95])([H:96])[C:29]([H:97])([H:98])[C@:30]12[C:31]([H:99])([H:100])[H:101])[H:102])([H:103])[H:104])([H:105])[H:106])=[C:32]([H:131])[H:132].[S:33]([C:34]([C:35]([C@:36]([N:37]([H:111])[H:112])([C:38](=[O:39])[O:40][H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[C:41]([C@@:42]1([H:119])[O:43][C@:44]([N:45]2:[C:46]([H:120]):[N:47]:[C:48]3:[C:49]([N:50]([H:121])[H:122]):[N:51]:[C:52]([H:123]):[N:53]:[C:54]:2:3)([H:124])[C@@:55]([O:56][H:125])([H:126])[C@@:57]1([O:58][H:127])[H:128])([H:129])[H:130]

Derived Operators

EVODEX.1-F3 - Elemental Balance

-1

EVODEX.1-M23 - Mass Difference

-1.00783

EVODEX.1-E39 - Reaction Operator E

[#6:1]-[#6:2](-[#6:3])=[#6:4](-[#6:5])-[H].[#6:32](-[#16:33](-[#6:34])-[#6:41])(-[H:127])(-[H:128])-[H]>>[#6:1]-[#6:2](-[#6:3])(-[#6:4](-[#6:5])=[#6:32](-[H:127])-[H:128])-[H].[#16:33](-[#6:34])-[#6:41]

EVODEX.1-C259 - Reaction Operator C

[H]-[#6:4]=[#6:2].[H]-[#6:29]-[#16:30]>>[H]-[#6:2]-[#6:4]=[#6:29].[#16:30]

EVODEX.1-N278 - Reaction Operator N

[H]-[#6:4](=[#6:2](-[#6:1])-[#6:3])-[#6:5].[H]-[#6:29](-[#16:30](-[#6:31])-[#6:38])(-[H:120])-[H:121]>>[H]-[#6:2](-[#6:1])(-[#6:3])-[#6:4](-[#6:5])=[#6:29](-[H:120])-[H:121].[#16:30](-[#6:31])-[#6:38]

EVODEX.1-Em403 - Reaction Operator Em

[H]-[#6:4](=[#6:2](-[#6:1])-[#6:3])-[#6:5].[H]-[#6:29]-[#16:30](-[#6:31])-[#6:38]>>[H]-[#6:2](-[#6:1])(-[#6:3])-[#6:4](-[#6:5])=[#6:29].[#16:30](-[#6:31])-[#6:38]

EVODEX.1-Cm231 - Reaction Operator Cm

[H]-[#6:4]=[#6:2].[H]-[#6:29]-[#16:30]>>[H]-[#6:2]-[#6:4]=[#6:29].[#16:30]

EVODEX.1-Nm363 - Reaction Operator Nm

[H]-[#6:4](=[#6:2](-[#6:1])-[#6:3])-[#6:5].[H]-[#6:29]-[#16:30](-[#6:31])-[#6:38]>>[H]-[#6:2](-[#6:1])(-[#6:3])-[#6:4](-[#6:5])=[#6:29].[#16:30](-[#6:31])-[#6:38]

Source Full Reactions

EVODEX.1-R1321

[H][C:4](=[C:2]([C:1]([H:108])([H:109])[H:110])[C:3]([H:59])([H:60])[H:61])[C:5]([C:6]([C@@:7]([C:8]([H:62])([H:63])[H:64])([C@@:9]1([H:65])[C:10]([H:66])([H:67])[C:11]([H:68])([H:69])[C@@:12]2([C:13]([H:70])([H:71])[H:72])[C@:14]3([H:73])[C:15]([H:74])([H:75])[C:16]([H:76])([H:77])[C@@:17]4([H:78])[C:18]([C:19]([H:79])([H:80])[H:81])([C:20]([H:82])([H:83])[H:84])[C@:21]([O:22][H:85])([H:86])[C:23]([H:87])([H:88])[C:24]([H:89])([H:90])[C@:25]4([C:26]([H:91])([H:92])[H:93])[C@@:27]3([H:94])[C:28]([H:95])([H:96])[C:29]([H:97])([H:98])[C@:30]12[C:31]([H:99])([H:100])[H:101])[H:102])([H:103])[H:104])([H:105])[H:106].[H][C:32]([S+:33]([C:34]([C:35]([C@:36]([N:37]([H:111])[H:112])([C:38](=[O:39])[O:40][H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[C:41]([C@@:42]1([H:119])[O:43][C@:44]([N:45]2:[C:46]([H:120]):[N:47]:[C:48]3:[C:49]([N:50]([H:121])[H:122]):[N:51]:[C:52]([H:123]):[N:53]:[C:54]:2:3)([H:124])[C@@:55]([O:56][H:125])([H:126])[C@@:57]1([O:58][H:127])[H:128])([H:129])[H:130])([H:131])[H:132]>>[H][C:2]([C:1]([H:108])([H:109])[H:110])([C:3]([H:59])([H:60])[H:61])[C:4]([C:5]([C:6]([C@@:7]([C:8]([H:62])([H:63])[H:64])([C@@:9]1([H:65])[C:10]([H:66])([H:67])[C:11]([H:68])([H:69])[C@@:12]2([C:13]([H:70])([H:71])[H:72])[C@:14]3([H:73])[C:15]([H:74])([H:75])[C:16]([H:76])([H:77])[C@@:17]4([H:78])[C:18]([C:19]([H:79])([H:80])[H:81])([C:20]([H:82])([H:83])[H:84])[C@:21]([O:22][H:85])([H:86])[C:23]([H:87])([H:88])[C:24]([H:89])([H:90])[C@:25]4([C:26]([H:91])([H:92])[H:93])[C@@:27]3([H:94])[C:28]([H:95])([H:96])[C:29]([H:97])([H:98])[C@:30]12[C:31]([H:99])([H:100])[H:101])[H:102])([H:103])[H:104])([H:105])[H:106])=[C:32]([H:131])[H:132].[HH].[S:33]([C:34]([C:35]([C@:36]([N:37]([H:111])[H:112])([C:38](=[O:39])[O:40][H:113])[H:114])([H:115])[H:116])([H:117])[H:118])[C:41]([C@@:42]1([H:119])[O:43][C@:44]([N:45]2:[C:46]([H:120]):[N:47]:[C:48]3:[C:49]([N:50]([H:121])[H:122]):[N:51]:[C:52]([H:123]):[N:53]:[C:54]:2:3)([H:124])[C@@:55]([O:56][H:125])([H:126])[C@@:57]1([O:58][H:127])[H:128])([H:129])[H:130]