EVODEX.1-P2056 - Partial Reaction

SMIRKS

[C:22]([C:23]([C:24]([C: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](=[O:38])[S:39][C:40]([C:41]([N:42]([C:43](=[O:44])[C:45]([C:46]([N:47]([C:48](=[O:49])[C@:50]([O:51][H:127])([C:52]([C:53]([H:128])([H:129])[H:130])([C:54]([H:131])([H:132])[H:133])[C:55]([O:56][P:57](=[O:58])([O:59][H:134])[O:60][P:61](=[O:62])([O:63][H:135])[O:64][C:65]([C@@:66]1([H:136])[O:67][C@:68]([N:69]2:[C:70]([H:137]):[N:71]:[C:72]3:[C:73]([N:74]([H:138])[H:139]):[N:75]:[C:76]([H:140]):[N:77]:[C:78]:2:3)([H:141])[C@@:79]([O:80][H:142])([H:143])[C@@:81]1([O:82][P:83](=[O:84])([O:85][H:144])[O:86][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: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]C(=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([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])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[C:37]([C:36]([C:35]([C:34]([C:33]([C:32]([C:31]([C:30]([C:29]([C:28]([C:27]([C:26]([C:25]([C:24]([C:23]([C:22]([H:190])([H:191])[H:192])([H:188])[H:189])([H:186])[H:187])([H:184])[H:185])([H:182])[H:183])([H:180])[H:181])([H:178])[H:179])([H:176])[H:177])([H:174])[H:175])([H:172])[H:173])([H:170])[H:171])([H:168])[H:169])([H:166])[H:167])([H:164])[H:165])([H:162])[H:163])=[O:38].[H][S:39][C:40]([C:41]([N:42]([C:43](=[O:44])[C:45]([C:46]([N:47]([C:48](=[O:49])[C@:50]([O:51][H:127])([C:52]([C:53]([H:128])([H:129])[H:130])([C:54]([H:131])([H:132])[H:133])[C:55]([O:56][P:57](=[O:58])([O:59][H:134])[O:60][P:61](=[O:62])([O:63][H:135])[O:64][C:65]([C@@:66]1([H:136])[O:67][C@:68]([N:69]2:[C:70]([H:137]):[N:71]:[C:72]3:[C:73]([N:74]([H:138])[H:139]):[N:75]:[C:76]([H:140]):[N:77]:[C:78]:2:3)([H:141])[C@@:79]([O:80][H:142])([H:143])[C@@:81]1([O:82][P:83](=[O:84])([O:85][H:144])[O:86][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]

Derived Operators

EVODEX.1-F23 - Elemental Balance

O	1
C	20
H	40

EVODEX.1-M95 - Mass Difference

296.3081

EVODEX.1-E464 - Reaction Operator E

[#6:36]-[#6:37](=[#8:38])-[#16:39]-[#6:40]>>[#6](-[#6](=[#6](-[#6](-[#8]-[#6:37](-[#6:36])=[#8:38])(-[H])-[H])-[H])-[#6](-[#6](-[#6](-[#6@](-[#6](-[H])(-[H])-[H])(-[#6](-[#6](-[#6](-[#6@](-[#6](-[H])(-[H])-[H])(-[#6](-[#6](-[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#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].[#16:39](-[#6:40])-[H]

EVODEX.1-C355 - Reaction Operator C

[#6:37]-[#16:39]>>[H]-[#6](=[#6](-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[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])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#8]-[#6:37].[H]-[#16:39]

EVODEX.1-N408 - Reaction Operator N

[#6:36]-[#6:37](=[#8:38])-[#16:39]-[#6:40]>>[H]-[#6](=[#6](-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[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])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#8]-[#6:37](-[#6:36])=[#8:38].[H]-[#16:39]-[#6:40]

EVODEX.1-Em6 - Reaction Operator Em

[#6:36]-[#6:37](=[#8:38])-[#16:39]-[#6:40]>>[#6]-[#8]-[#6:37](-[#6:36])=[#8:38].[H]-[#16:39]-[#6:40]

EVODEX.1-Cm12 - Reaction Operator Cm

[#6:4]-[#16:6]>>[#8]-[#6:4].[H]-[#16:6]

EVODEX.1-Nm7 - Reaction Operator Nm

[#6:36]-[#6:37](=[#8:38])-[#16:39]-[#6:40]>>[#6]-[#8]-[#6:37](-[#6:36])=[#8:38].[H]-[#16:39]-[#6:40]

Source Full Reactions

EVODEX.1-R2690

[H][O:5][C:4]([C:3](=[C:2]([C:1]([H:124])([H:125])[H:126])[C:6]([C:7]([C:8]([C@:9]([C:10]([H:91])([H:92])[H:93])([C:11]([C:12]([C:13]([C@:14]([C:15]([H:94])([H:95])[H:96])([C:16]([C:17]([C:18]([C:19]([C:20]([H:97])([H:98])[H:99])([C:21]([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:90])([H:88])[H:89].[C:22]([C:23]([C:24]([C: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](=[O:38])[S:39][C:40]([C:41]([N:42]([C:43](=[O:44])[C:45]([C:46]([N:47]([C:48](=[O:49])[C@:50]([O:51][H:127])([C:52]([C:53]([H:128])([H:129])[H:130])([C:54]([H:131])([H:132])[H:133])[C:55]([O:56][P:57](=[O:58])([O:59][H:134])[O:60][P:61](=[O:62])([O:63][H:135])[O:64][C:65]([C@@:66]1([H:136])[O:67][C@:68]([N:69]2:[C:70]([H:137]):[N:71]:[C:72]3:[C:73]([N:74]([H:138])[H:139]):[N:75]:[C:76]([H:140]):[N:77]:[C:78]:2:3)([H:141])[C@@:79]([O:80][H:142])([H:143])[C@@:81]1([O:82][P:83](=[O:84])([O:85][H:144])[O:86][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: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]>>[C:1]([C:2](=[C:3]([C:4]([O:5][C:37]([C:36]([C:35]([C:34]([C:33]([C:32]([C:31]([C:30]([C:29]([C:28]([C:27]([C:26]([C:25]([C:24]([C:23]([C:22]([H:190])([H:191])[H:192])([H:188])[H:189])([H:186])[H:187])([H:184])[H:185])([H:182])[H:183])([H:180])[H:181])([H:178])[H:179])([H:176])[H:177])([H:174])[H:175])([H:172])[H:173])([H:170])[H:171])([H:168])[H:169])([H:166])[H:167])([H:164])[H:165])([H:162])[H:163])=[O:38])([H:88])[H:89])[H:90])[C:6]([C:7]([C:8]([C@:9]([C:10]([H:91])([H:92])[H:93])([C:11]([C:12]([C:13]([C@:14]([C:15]([H:94])([H:95])[H:96])([C:16]([C:17]([C:18]([C:19]([C:20]([H:97])([H:98])[H:99])([C:21]([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][S:39][C:40]([C:41]([N:42]([C:43](=[O:44])[C:45]([C:46]([N:47]([C:48](=[O:49])[C@:50]([O:51][H:127])([C:52]([C:53]([H:128])([H:129])[H:130])([C:54]([H:131])([H:132])[H:133])[C:55]([O:56][P:57](=[O:58])([O:59][H:134])[O:60][P:61](=[O:62])([O:63][H:135])[O:64][C:65]([C@@:66]1([H:136])[O:67][C@:68]([N:69]2:[C:70]([H:137]):[N:71]:[C:72]3:[C:73]([N:74]([H:138])[H:139]):[N:75]:[C:76]([H:140]):[N:77]:[C:78]:2:3)([H:141])[C@@:79]([O:80][H:142])([H:143])[C@@:81]1([O:82][P:83](=[O:84])([O:85][H:144])[O:86][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]