EVODEX.1-P1957 - 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](=[O:34])[S:35][C:36]([C:37]([N:38]([C:39](=[O:40])[C:41]([C:42]([N:43]([C:44](=[O:45])[C@:46]([O:47][H:123])([C:48]([C:49]([H:124])([H:125])[H:126])([C:50]([H:127])([H:128])[H:129])[C:51]([O:52][P:53](=[O:54])([O:55][H:130])[O:56][P:57](=[O:58])([O:59][H:131])[O:60][C:61]([C@@:62]1([H:132])[O:63][C@:64]([N:65]2:[C:66]([H:133]):[N:67]:[C:68]3:[C:69]([N:70]([H:134])[H:135]):[N:71]:[C:72]([H:136]):[N:73]:[C:74]:2:3)([H:137])[C@@:75]([O:76][H:138])([H:139])[C@@:77]1([O:78][P:79](=[O:80])([O:81][H:140])[O:82][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:170])[H:171])([H:172])[H:173])([H:174])[H:175])([H:176])[H:177])([H:178])([H:179])[H:180]>>[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:33]([C:32]([C:31]([C:30]([C:29]([C:28]([C:27]([C:26]([C:25]([C:24]([C:23]([C:22]([H:178])([H:179])[H:180])([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])([H:160])[H:161])([H:158])[H:159])=[O:34].[H][S:35][C:36]([C:37]([N:38]([C:39](=[O:40])[C:41]([C:42]([N:43]([C:44](=[O:45])[C@:46]([O:47][H:123])([C:48]([C:49]([H:124])([H:125])[H:126])([C:50]([H:127])([H:128])[H:129])[C:51]([O:52][P:53](=[O:54])([O:55][H:130])[O:56][P:57](=[O:58])([O:59][H:131])[O:60][C:61]([C@@:62]1([H:132])[O:63][C@:64]([N:65]2:[C:66]([H:133]):[N:67]:[C:68]3:[C:69]([N:70]([H:134])[H:135]):[N:71]:[C:72]([H:136]):[N:73]:[C:74]:2:3)([H:137])[C@@:75]([O:76][H:138])([H:139])[C@@:77]1([O:78][P:79](=[O:80])([O:81][H:140])[O:82][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]

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-R2625

[H][O:5][C:4]([C:3](=[C:2]([C:1]([H:120])([H:121])[H:122])[C:6]([C:7]([C:8]([C@:9]([C:10]([H:87])([H:88])[H:89])([C:11]([C:12]([C:13]([C@:14]([C:15]([H:90])([H:91])[H:92])([C:16]([C:17]([C:18]([C:19]([C:20]([H:93])([H:94])[H:95])([C:21]([H:96])([H:97])[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:86])([H:84])[H:85].[C:22]([C:23]([C:24]([C:25]([C:26]([C:27]([C:28]([C:29]([C:30]([C:31]([C:32]([C:33](=[O:34])[S:35][C:36]([C:37]([N:38]([C:39](=[O:40])[C:41]([C:42]([N:43]([C:44](=[O:45])[C@:46]([O:47][H:123])([C:48]([C:49]([H:124])([H:125])[H:126])([C:50]([H:127])([H:128])[H:129])[C:51]([O:52][P:53](=[O:54])([O:55][H:130])[O:56][P:57](=[O:58])([O:59][H:131])[O:60][C:61]([C@@:62]1([H:132])[O:63][C@:64]([N:65]2:[C:66]([H:133]):[N:67]:[C:68]3:[C:69]([N:70]([H:134])[H:135]):[N:71]:[C:72]([H:136]):[N:73]:[C:74]:2:3)([H:137])[C@@:75]([O:76][H:138])([H:139])[C@@:77]1([O:78][P:79](=[O:80])([O:81][H:140])[O:82][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:170])[H:171])([H:172])[H:173])([H:174])[H:175])([H:176])[H:177])([H:178])([H:179])[H:180]>>[C:1]([C:2](=[C:3]([C:4]([O:5][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:178])([H:179])[H:180])([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])([H:160])[H:161])([H:158])[H:159])=[O:34])([H:84])[H:85])[H:86])[C:6]([C:7]([C:8]([C@:9]([C:10]([H:87])([H:88])[H:89])([C:11]([C:12]([C:13]([C@:14]([C:15]([H:90])([H:91])[H:92])([C:16]([C:17]([C:18]([C:19]([C:20]([H:93])([H:94])[H:95])([C:21]([H:96])([H:97])[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][S:35][C:36]([C:37]([N:38]([C:39](=[O:40])[C:41]([C:42]([N:43]([C:44](=[O:45])[C@:46]([O:47][H:123])([C:48]([C:49]([H:124])([H:125])[H:126])([C:50]([H:127])([H:128])[H:129])[C:51]([O:52][P:53](=[O:54])([O:55][H:130])[O:56][P:57](=[O:58])([O:59][H:131])[O:60][C:61]([C@@:62]1([H:132])[O:63][C@:64]([N:65]2:[C:66]([H:133]):[N:67]:[C:68]3:[C:69]([N:70]([H:134])[H:135]):[N:71]:[C:72]([H:136]):[N:73]:[C:74]:2:3)([H:137])[C@@:75]([O:76][H:138])([H:139])[C@@:77]1([O:78][P:79](=[O:80])([O:81][H:140])[O:82][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]