EVODEX.1-P1999 - Partial Reaction

SMIRKS

[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](=[O:17])[S:18][C:19]([C:20]([N:21]([C:22](=[O:23])[C:24]([C:25]([N:26]([C:27](=[O:28])[C@:29]([O:30][H:86])([C:31]([C:32]([H:87])([H:88])[H:89])([C:33]([H:90])([H:91])[H:92])[C:34]([O:35][P:36](=[O:37])([O:38][H:93])[O:39][P:40](=[O:41])([O:42][H:94])[O:43][C:44]([C@@:45]1([H:95])[O:46][C@:47]([N:48]2:[C:49]([H:96]):[N:50]:[C:51]3:[C:52]([N:53]([H:97])[H:98]):[N:54]:[C:55]([H:99]):[N:56]:[C:57]:2:3)([H:100])[C@@:58]([O:59][H:101])([H:102])[C@@:60]1([O:61][P:62](=[O:63])([O:64][H:103])[O:65][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: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]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: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:149])([H:150])[H:151])([H:147])[H:148])([H:145])[H:146])([H:143])[H:144])([H:141])[H:142])([H:139])[H:140])([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])([H:123])[H:124])([H:121])[H:122])=[O:17])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H].[H][S:18][C:19]([C:20]([N:21]([C:22](=[O:23])[C:24]([C:25]([N:26]([C:27](=[O:28])[C@:29]([O:30][H:86])([C:31]([C:32]([H:87])([H:88])[H:89])([C:33]([H:90])([H:91])[H:92])[C:34]([O:35][P:36](=[O:37])([O:38][H:93])[O:39][P:40](=[O:41])([O:42][H:94])[O:43][C:44]([C@@:45]1([H:95])[O:46][C@:47]([N:48]2:[C:49]([H:96]):[N:50]:[C:51]3:[C:52]([N:53]([H:97])[H:98]):[N:54]:[C:55]([H:99]):[N:56]:[C:57]:2:3)([H:100])[C@@:58]([O:59][H:101])([H:102])[C@@:60]1([O:61][P:62](=[O:63])([O:64][H:103])[O:65][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]

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-R2653

[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](=[O:17])[S:18][C:19]([C:20]([N:21]([C:22](=[O:23])[C:24]([C:25]([N:26]([C:27](=[O:28])[C@:29]([O:30][H:86])([C:31]([C:32]([H:87])([H:88])[H:89])([C:33]([H:90])([H:91])[H:92])[C:34]([O:35][P:36](=[O:37])([O:38][H:93])[O:39][P:40](=[O:41])([O:42][H:94])[O:43][C:44]([C@@:45]1([H:95])[O:46][C@:47]([N:48]2:[C:49]([H:96]):[N:50]:[C:51]3:[C:52]([N:53]([H:97])[H:98]):[N:54]:[C:55]([H:99]):[N:56]:[C:57]:2:3)([H:100])[C@@:58]([O:59][H:101])([H:102])[C@@:60]1([O:61][P:62](=[O:63])([O:64][H:103])[O:65][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: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][O:85][C:84]([C:83]([C:82]([C:81]([C:80]([C:79]([C:78]([C:77]([C:76](=[C:75]([C:74]([C@@:72]([C:71]([C:70]([C:69]([C:68]([C:67]([C:66]([H:185])([H:186])[H:187])([H:183])[H:184])([H:181])[H:182])([H:179])[H:180])([H:177])[H:178])([H:175])[H:176])([O:73][H:152])[H:174])([H:172])[H:173])[H:171])[H:170])([H:168])[H:169])([H:166])[H:167])([H:164])[H:165])([H:162])[H:163])([H:160])[H:161])([H:158])[H:159])([H:156])[H:157])([H:154])[H:155]>>[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](=[O:17])[O:85][C:84]([C:83]([C:82]([C:81]([C:80]([C:79]([C:78]([C:77]([C:76](=[C:75]([C:74]([C@@:72]([C:71]([C:70]([C:69]([C:68]([C:67]([C:66]([H:185])([H:186])[H:187])([H:183])[H:184])([H:181])[H:182])([H:179])[H:180])([H:177])[H:178])([H:175])[H:176])([O:73][H:152])[H:174])([H:172])[H:173])[H:171])[H:170])([H:168])[H:169])([H:166])[H:167])([H:164])[H:165])([H:162])[H:163])([H:160])[H:161])([H:158])[H:159])([H:156])[H:157])([H:154])[H:155])([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][S:18][C:19]([C:20]([N:21]([C:22](=[O:23])[C:24]([C:25]([N:26]([C:27](=[O:28])[C@:29]([O:30][H:86])([C:31]([C:32]([H:87])([H:88])[H:89])([C:33]([H:90])([H:91])[H:92])[C:34]([O:35][P:36](=[O:37])([O:38][H:93])[O:39][P:40](=[O:41])([O:42][H:94])[O:43][C:44]([C@@:45]1([H:95])[O:46][C@:47]([N:48]2:[C:49]([H:96]):[N:50]:[C:51]3:[C:52]([N:53]([H:97])[H:98]):[N:54]:[C:55]([H:99]):[N:56]:[C:57]:2:3)([H:100])[C@@:58]([O:59][H:101])([H:102])[C@@:60]1([O:61][P:62](=[O:63])([O:64][H:103])[O:65][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]