EVODEX.1-P1921 - 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]([C:21]([C:22](=[O:23])[S:24][C:25]([C:26]([N:27]([C:28](=[O:29])[C:30]([C:31]([N:32]([C:33](=[O:34])[C@:35]([O:36][H:85])([C:37]([C:38]([H:86])([H:87])[H:88])([C:39]([H:89])([H:90])[H:91])[C:40]([O:41][P:42](=[O:43])([O:44][H:92])[O:45][P:46](=[O:47])([O:48][H:93])[O:49][C:50]([C@@:51]1([H:94])[O:52][C@:53]([N:54]2:[C:55]([H:95]):[N:56]:[C:57]3:[C:58]([N:59]([H:96])[H:97]):[N:60]:[C:61]([H:98]):[N:62]:[C:63]:2:3)([H:99])[C@@:64]([O:65][H:100])([H:101])[C@@:66]1([O:67][P:68](=[O:69])([O:70][H:102])[O:71][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: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]C([H])([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])C([H])([H])C([H])([H])C([H])([H])O[C:22]([C:21]([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:158])([H:159])[H:160])([H:156])[H:157])([H:154])[H:155])([H:152])[H:153])([H:150])[H:151])([H:148])[H:149])([H:146])[H:147])([H:144])[H:145])[H:143])[H:142])([H:140])[H:141])([H:138])[H:139])([H:136])[H:137])([H:134])[H:135])([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:126])[H:127])([H:124])[H:125])([H:122])[H:123])([H:120])[H:121])=[O:23].[H][S:24][C:25]([C:26]([N:27]([C:28](=[O:29])[C:30]([C:31]([N:32]([C:33](=[O:34])[C@:35]([O:36][H:85])([C:37]([C:38]([H:86])([H:87])[H:88])([C:39]([H:89])([H:90])[H:91])[C:40]([O:41][P:42](=[O:43])([O:44][H:92])[O:45][P:46](=[O:47])([O:48][H:93])[O:49][C:50]([C@@:51]1([H:94])[O:52][C@:53]([N:54]2:[C:55]([H:95]):[N:56]:[C:57]3:[C:58]([N:59]([H:96])[H:97]):[N:60]:[C:61]([H:98]):[N:62]:[C:63]:2:3)([H:99])[C@@:64]([O:65][H:100])([H:101])[C@@:66]1([O:67][P:68](=[O:69])([O:70][H:102])[O:71][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]

Derived Operators

EVODEX.1-F337 - Elemental Balance

O	1
C	12
H	26

EVODEX.1-M346 - Mass Difference

186.19848

EVODEX.1-E1124 - Reaction Operator E

[#6:1]-[#6:2](=[#8:3])-[#16:4]-[#6:5]>>[#6:1]-[#6:2](=[#8:3])-[#8]-[#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])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H].[#16:4](-[#6:5])-[H]

EVODEX.1-C339 - Reaction Operator C

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

EVODEX.1-N392 - Reaction Operator N

[#6:17]-[#6:18](=[#8:19])-[#16:20]-[#6:21]>>[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])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#8]-[#6:18](-[#6:17])=[#8:19].[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-R2603

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