EVODEX.1-P1907 - Partial Reaction

SMIRKS

[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9]([C:10](=[O:11])[S:12][C:13]([C:14]([N:15]([C:16](=[O:17])[C:18]([C:19]([N:20]([C:21](=[O:22])[C@:23]([O:24][H:80])([C:25]([C:26]([H:81])([H:82])[H:83])([C:27]([H:84])([H:85])[H:86])[C:28]([O:29][P:30](=[O:31])([O:32][H:87])[O:33][P:34](=[O:35])([O:36][H:88])[O:37][C:38]([C@@:39]1([H:89])[O:40][C@:41]([N:42]2:[C:43]([H:90]):[N:44]:[C:45]3:[C:46]([N:47]([H:91])[H:92]):[N:48]:[C:49]([H:93]):[N:50]:[C:51]:2:3)([H:94])[C@@:52]([O:53][H:95])([H:96])[C@@:54]1([O:55][P:56](=[O:57])([O:58][H:97])[O:59][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:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])([H:131])([H:132])[H:133]>>[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:10]([C:9]([C:8]([C:7]([C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:131])([H:132])[H:133])([H:129])[H:130])([H:127])[H:128])([H:125])[H:126])([H:123])[H:124])([H:121])[H:122])([H:119])[H:120])([H:117])[H:118])([H:115])[H:116])=[O:11])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H].[H][S:12][C:13]([C:14]([N:15]([C:16](=[O:17])[C:18]([C:19]([N:20]([C:21](=[O:22])[C@:23]([O:24][H:80])([C:25]([C:26]([H:81])([H:82])[H:83])([C:27]([H:84])([H:85])[H:86])[C:28]([O:29][P:30](=[O:31])([O:32][H:87])[O:33][P:34](=[O:35])([O:36][H:88])[O:37][C:38]([C@@:39]1([H:89])[O:40][C@:41]([N:42]2:[C:43]([H:90]):[N:44]:[C:45]3:[C:46]([N:47]([H:91])[H:92]):[N:48]:[C:49]([H:93]):[N:50]:[C:51]:2:3)([H:94])[C@@:52]([O:53][H:95])([H:96])[C@@:54]1([O:55][P:56](=[O:57])([O:58][H:97])[O:59][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]

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-R2594

[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9]([C:10](=[O:11])[S:12][C:13]([C:14]([N:15]([C:16](=[O:17])[C:18]([C:19]([N:20]([C:21](=[O:22])[C@:23]([O:24][H:80])([C:25]([C:26]([H:81])([H:82])[H:83])([C:27]([H:84])([H:85])[H:86])[C:28]([O:29][P:30](=[O:31])([O:32][H:87])[O:33][P:34](=[O:35])([O:36][H:88])[O:37][C:38]([C@@:39]1([H:89])[O:40][C@:41]([N:42]2:[C:43]([H:90]):[N:44]:[C:45]3:[C:46]([N:47]([H:91])[H:92]):[N:48]:[C:49]([H:93]):[N:50]:[C:51]:2:3)([H:94])[C@@:52]([O:53][H:95])([H:96])[C@@:54]1([O:55][P:56](=[O:57])([O:58][H:97])[O:59][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:123])[H:124])([H:125])[H:126])([H:127])[H:128])([H:129])[H:130])([H:131])([H:132])[H:133].[H][O:79][C:78]([C:77]([C:76]([C:75]([C:74]([C:73]([C:72]([C:71]([C:70](=[C:69]([C:68]([C@@:66]([C:65]([C:64]([C:63]([C:62]([C:61]([C:60]([H:167])([H:168])[H:169])([H:165])[H:166])([H:163])[H:164])([H:161])[H:162])([H:159])[H:160])([H:157])[H:158])([O:67][H:134])[H:156])([H:154])[H:155])[H:153])[H:152])([H:150])[H:151])([H:148])[H:149])([H:146])[H:147])([H:144])[H:145])([H:142])[H:143])([H:140])[H:141])([H:138])[H:139])([H:136])[H:137]>>[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9]([C:10](=[O:11])[O:79][C:78]([C:77]([C:76]([C:75]([C:74]([C:73]([C:72]([C:71]([C:70](=[C:69]([C:68]([C@@:66]([C:65]([C:64]([C:63]([C:62]([C:61]([C:60]([H:167])([H:168])[H:169])([H:165])[H:166])([H:163])[H:164])([H:161])[H:162])([H:159])[H:160])([H:157])[H:158])([O:67][H:134])[H:156])([H:154])[H:155])[H:153])[H:152])([H:150])[H:151])([H:148])[H:149])([H:146])[H:147])([H:144])[H:145])([H:142])[H:143])([H:140])[H:141])([H:138])[H:139])([H:136])[H:137])([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][S:12][C:13]([C:14]([N:15]([C:16](=[O:17])[C:18]([C:19]([N:20]([C:21](=[O:22])[C@:23]([O:24][H:80])([C:25]([C:26]([H:81])([H:82])[H:83])([C:27]([H:84])([H:85])[H:86])[C:28]([O:29][P:30](=[O:31])([O:32][H:87])[O:33][P:34](=[O:35])([O:36][H:88])[O:37][C:38]([C@@:39]1([H:89])[O:40][C@:41]([N:42]2:[C:43]([H:90]):[N:44]:[C:45]3:[C:46]([N:47]([H:91])[H:92]):[N:48]:[C:49]([H:93]):[N:50]:[C:51]:2:3)([H:94])[C@@:52]([O:53][H:95])([H:96])[C@@:54]1([O:55][P:56](=[O:57])([O:58][H:97])[O:59][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]