EVODEX.1-P2014 - Partial Reaction

SMIRKS

[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C@@:7]([O:8][H:89])([C:9]([C:10](=[C:11]([C:12]([C:13]([C:14]([C:15]([C:16]([C:17]([C:18]([C:19](=[O:20])[S:21][C:22]([C:23]([N:24]([C:25](=[O:26])[C:27]([C:28]([N:29]([C:30](=[O:31])[C@:32]([O:33][H:90])([C:34]([C:35]([H:91])([H:92])[H:93])([C:36]([H:94])([H:95])[H:96])[C:37]([O:38][P:39](=[O:40])([O:41][H:97])[O:42][P:43](=[O:44])([O:45][H:98])[O:46][C:47]([C@@:48]1([H:99])[O:49][C@:50]([N:51]2:[C:52]([H:100]):[N:53]:[C:54]3:[C:55]([N:56]([H:101])[H:102]):[N:57]:[C:58]([H:103]):[N:59]:[C:60]:2:3)([H:104])[C@@:61]([O:62][H:105])([H:106])[C@@:63]1([O:64][P:65](=[O:66])([O:67][H:107])[O:68][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: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]O[C@@]([H])(C([H])([H])C([H])=C([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])O[C:19]([C:18]([C:17]([C:16]([C:15]([C:14]([C:13]([C:12]([C:11](=[C:10]([C:9]([C@@:7]([C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:154])([H:155])[H:156])([H:152])[H:153])([H:150])[H:151])([H:148])[H:149])([H:146])[H:147])([H:144])[H:145])([O:8][H:89])[H:143])([H:141])[H:142])[H:140])[H:139])([H:137])[H:138])([H:135])[H:136])([H:133])[H:134])([H:131])[H:132])([H:129])[H:130])([H:127])[H:128])([H:125])[H:126])=[O:20])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H].[H][S:21][C:22]([C:23]([N:24]([C:25](=[O:26])[C:27]([C:28]([N:29]([C:30](=[O:31])[C@:32]([O:33][H:90])([C:34]([C:35]([H:91])([H:92])[H:93])([C:36]([H:94])([H:95])[H:96])[C:37]([O:38][P:39](=[O:40])([O:41][H:97])[O:42][P:43](=[O:44])([O:45][H:98])[O:46][C:47]([C@@:48]1([H:99])[O:49][C@:50]([N:51]2:[C:52]([H:100]):[N:53]:[C:54]3:[C:55]([N:56]([H:101])[H:102]):[N:57]:[C:58]([H:103]):[N:59]:[C:60]:2:3)([H:104])[C@@:61]([O:62][H:105])([H:106])[C@@:63]1([O:64][P:65](=[O:66])([O:67][H:107])[O:68][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]

Derived Operators

EVODEX.1-F80 - Elemental Balance

O	2
C	18
H	36

EVODEX.1-M221 - Mass Difference

284.27168

EVODEX.1-E648 - Reaction Operator E

[#6:17]-[#6:18](=[#8:19])-[#16:20]-[#6:21]>>[#6:17]-[#6:18](=[#8:19])-[#8]-[#6](-[#6](-[#6](-[#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])(-[#8]-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H].[#16:20](-[#6:21])-[H]

EVODEX.1-C356 - Reaction Operator C

[#6:18]-[#16:20]>>[H]-[#8]-[#6@@](-[H])(-[#6](-[H])(-[H])-[#6](-[H])=[#6](-[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])-[#8]-[#6:18])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H].[H]-[#16:20]

EVODEX.1-N409 - Reaction Operator N

[#6:17]-[#6:18](=[#8:19])-[#16:20]-[#6:21]>>[H]-[#8]-[#6@@](-[H])(-[#6](-[H])(-[H])-[#6](-[H])=[#6](-[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])-[#8]-[#6:18](-[#6:17])=[#8:19])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H].[H]-[#16:20]-[#6:21]

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-R2664

[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C@@:7]([O:8][H:89])([C:9]([C:10](=[C:11]([C:12]([C:13]([C:14]([C:15]([C:16]([C:17]([C:18]([C:19](=[O:20])[S:21][C:22]([C:23]([N:24]([C:25](=[O:26])[C:27]([C:28]([N:29]([C:30](=[O:31])[C@:32]([O:33][H:90])([C:34]([C:35]([H:91])([H:92])[H:93])([C:36]([H:94])([H:95])[H:96])[C:37]([O:38][P:39](=[O:40])([O:41][H:97])[O:42][P:43](=[O:44])([O:45][H:98])[O:46][C:47]([C@@:48]1([H:99])[O:49][C@:50]([N:51]2:[C:52]([H:100]):[N:53]:[C:54]3:[C:55]([N:56]([H:101])[H:102]):[N:57]:[C:58]([H:103]):[N:59]:[C:60]:2:3)([H:104])[C@@:61]([O:62][H:105])([H:106])[C@@:63]1([O:64][P:65](=[O:66])([O:67][H:107])[O:68][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: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][O:88][C:87]([C:86]([C:85]([C:84]([C:83]([C:82]([C:81]([C:80]([C:79](=[C:78]([C:77]([C@@:75]([C:74]([C:73]([C:72]([C:71]([C:70]([C:69]([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])([O:76][H:157])[H:179])([H:177])[H:178])[H:176])[H:175])([H:173])[H:174])([H:171])[H:172])([H:169])[H:170])([H:167])[H:168])([H:165])[H:166])([H:163])[H:164])([H:161])[H:162])([H:159])[H:160]>>[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C@@:7]([O:8][H:89])([C:9]([C:10](=[C:11]([C:12]([C:13]([C:14]([C:15]([C:16]([C:17]([C:18]([C:19](=[O:20])[O:88][C:87]([C:86]([C:85]([C:84]([C:83]([C:82]([C:81]([C:80]([C:79](=[C:78]([C:77]([C@@:75]([C:74]([C:73]([C:72]([C:71]([C:70]([C:69]([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])([O:76][H:157])[H:179])([H:177])[H:178])[H:176])[H:175])([H:173])[H:174])([H:171])[H:172])([H:169])[H:170])([H:167])[H:168])([H:165])[H:166])([H:163])[H:164])([H:161])[H:162])([H:159])[H:160])([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][S:21][C:22]([C:23]([N:24]([C:25](=[O:26])[C:27]([C:28]([N:29]([C:30](=[O:31])[C@:32]([O:33][H:90])([C:34]([C:35]([H:91])([H:92])[H:93])([C:36]([H:94])([H:95])[H:96])[C:37]([O:38][P:39](=[O:40])([O:41][H:97])[O:42][P:43](=[O:44])([O:45][H:98])[O:46][C:47]([C@@:48]1([H:99])[O:49][C@:50]([N:51]2:[C:52]([H:100]):[N:53]:[C:54]3:[C:55]([N:56]([H:101])[H:102]):[N:57]:[C:58]([H:103]):[N:59]:[C:60]:2:3)([H:104])[C@@:61]([O:62][H:105])([H:106])[C@@:63]1([O:64][P:65](=[O:66])([O:67][H:107])[O:68][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]