EVODEX.1-P3701 - 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]([C:17]([C:18]([C:19]([C:20](=[O:21])[O:22][C@:23]([C:24]([O:25][C:26](=[O:27])[C:28]([C:29]([C:30]([C:31]([C:32]([C:33]([C:34]([C:35]([C:36]([C:37]([C:38]([C:39]([C:40]([C:41]([C:42]([C:43]([C:44]([H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])([H:92])[H:93])([H:94])[H:95])([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])([C:45]([O:46][P:47](=[O:48])([O:49][H:120])[O:50][P:51](=[O:52])([O:53][H:121])[O:54][C:55]([C@@:56]1([H:122])[O:57][C@@:58]([N:59]2:[C:60]([H:123]):[C:61]([H:124]):[C:62](=[N:63][H:125]):[N:64]([H:126]):[C:65]:2=[O:66])([H:127])[C@@:67]([O:68][H:128])([H:129])[C@@:69]1([O:70][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:157])[H:158])([H:159])[H:160])([H:161])[H:162])([H:163])[H:164])([H:165])([H:166])[H:167]>>[H][O:50][P:47]([O:46][C:45]([C@:23]([O:22][C:20]([C:19]([C:18]([C:17]([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:165])([H:166])[H:167])([H:163])[H:164])([H:161])[H:162])([H:159])[H:160])([H:157])[H:158])[H:156])[H:155])([H:153])[H:154])[H:152])[H:151])([H:149])[H:150])[H:148])[H:147])([H:145])[H:146])[H:144])[H:143])([H:141])[H:142])([H:139])[H:140])([H:137])[H:138])=[O:21])([C:24]([O:25][C:26](=[O:27])[C:28]([C:29]([C:30]([C:31]([C:32]([C:33]([C:34]([C:35]([C:36]([C:37]([C:38]([C:39]([C:40]([C:41]([C:42]([C:43]([C:44]([H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])([H:92])[H:93])([H:94])[H:95])([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:136])([H:134])[H:135])(=[O:48])[O:49][H:120].[H]O[C@@]1([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[P:51](=[O:52])([O:53][H:121])[O:54][C:55]([C@@:56]2([H:122])[O:57][C@@:58]([N:59]3:[C:60]([H:123]):[C:61]([H:124]):[C:62](=[N:63][H:125]):[N:64]([H:126]):[C:65]:3=[O:66])([H:127])[C@@:67]([O:68][H:128])([H:129])[C@@:69]2([O:70][H:130])[H:131])([H:132])[H:133])[C@@]([H])(O[H])[C@]1([H])O[H]

Derived Operators

EVODEX.1-F315 - Elemental Balance

O	6
C	6
H	12

EVODEX.1-M53 - Mass Difference

180.06336000000002

EVODEX.1-E1090 - Reaction Operator E

[#15:17]-[#8:20]-[#15:21](=[#8:22])(-[#8:23])-[#8:24]>>[#15:17]-[#8:20]-[H].[#15:21](=[#8:22])(-[#8:23])(-[#8:24])-[#8]-[#6@]1(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H]

EVODEX.1-C1107 - Reaction Operator C

[#8:50]-[#15:51]>>[H]-[#8:50].[H]-[#8]-[#6@@]1(-[H])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[#15:51])-[#6@@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H]

EVODEX.1-N1362 - Reaction Operator N

[#15:47]-[#8:50]-[#15:51](=[#8:52])(-[#8:53])-[#8:54]>>[H]-[#8:50]-[#15:47].[H]-[#8]-[#6@@]1(-[H])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[#15:51](=[#8:52])(-[#8:53])-[#8:54])-[#6@@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H]

EVODEX.1-Em9 - Reaction Operator Em

[#15:11]-[#8:14]-[#15:15](=[#8:16])(-[#8:17])-[#8:18]>>[#6]-[#8]-[#15:15](=[#8:16])(-[#8:17])-[#8:18].[H]-[#8:14]-[#15:11]

EVODEX.1-Cm10 - Reaction Operator Cm

[#8:7]-[#15:8]>>[H]-[#8:7].[#8]-[#15:8]

EVODEX.1-Nm10 - Reaction Operator Nm

[#15:11]-[#8:14]-[#15:15](=[#8:16])(-[#8:17])-[#8:18]>>[#6]-[#8]-[#15:15](=[#8:16])(-[#8:17])-[#8:18].[H]-[#8:14]-[#15:11]

Source Full Reactions

EVODEX.1-R4521

[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]([C:17]([C:18]([C:19]([C:20](=[O:21])[O:22][C@:23]([C:24]([O:25][C:26](=[O:27])[C:28]([C:29]([C:30]([C:31]([C:32]([C:33]([C:34]([C:35]([C:36]([C:37]([C:38]([C:39]([C:40]([C:41]([C:42]([C:43]([C:44]([H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])([H:92])[H:93])([H:94])[H:95])([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])([C:45]([O:46][P:47](=[O:48])([O:49][H:120])[O:50][P:51](=[O:52])([O:53][H:121])[O:54][C:55]([C@@:56]1([H:122])[O:57][C@@:58]([N:59]2:[C:60]([H:123]):[C:61]([H:124]):[C:62](=[N:63][H:125]):[N:64]([H:126]):[C:65]:2=[O:66])([H:127])[C@@:67]([O:68][H:128])([H:129])[C@@:69]1([O:70][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:157])[H:158])([H:159])[H:160])([H:161])[H:162])([H:163])[H:164])([H:165])([H:166])[H:167].[H][O:71][C@@:72]1([H:168])[C@@:73]([O:74][H:169])([H:170])[C@:75]([O:76][H:171])([H:172])[C@@:77]([O:78][H:173])([H:174])[C@:79]([O:80][H:175])([H:176])[C@:81]1([O:82][H:177])[H:178]>>[H][O:50][P:47]([O:46][C:45]([C@:23]([O:22][C:20]([C:19]([C:18]([C:17]([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:165])([H:166])[H:167])([H:163])[H:164])([H:161])[H:162])([H:159])[H:160])([H:157])[H:158])[H:156])[H:155])([H:153])[H:154])[H:152])[H:151])([H:149])[H:150])[H:148])[H:147])([H:145])[H:146])[H:144])[H:143])([H:141])[H:142])([H:139])[H:140])([H:137])[H:138])=[O:21])([C:24]([O:25][C:26](=[O:27])[C:28]([C:29]([C:30]([C:31]([C:32]([C:33]([C:34]([C:35]([C:36]([C:37]([C:38]([C:39]([C:40]([C:41]([C:42]([C:43]([C:44]([H:83])([H:84])[H:85])([H:86])[H:87])([H:88])[H:89])([H:90])[H:91])([H:92])[H:93])([H:94])[H:95])([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:136])([H:134])[H:135])(=[O:48])[O:49][H:120].[P:51](=[O:52])([O:53][H:121])([O:54][C:55]([C@@:56]1([H:122])[O:57][C@@:58]([N:59]2:[C:60]([H:123]):[C:61]([H:124]):[C:62](=[N:63][H:125]):[N:64]([H:126]):[C:65]:2=[O:66])([H:127])[C@@:67]([O:68][H:128])([H:129])[C@@:69]1([O:70][H:130])[H:131])([H:132])[H:133])[O:71][C@:72]1([H:168])[C@@:73]([O:74][H:169])([H:170])[C@:75]([O:76][H:171])([H:172])[C@@:77]([O:78][H:173])([H:174])[C@:79]([O:80][H:175])([H:176])[C@@:81]1([O:82][H:177])[H:178]