EVODEX.1-P2034 - 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](=[O:19])[S:20][C:21]([C:22]([N:23]([C:24](=[O:25])[C:26]([C:27]([N:28]([C:29](=[O:30])[C@:31]([O:32][H:88])([C:33]([C:34]([H:89])([H:90])[H:91])([C:35]([H:92])([H:93])[H:94])[C:36]([O:37][P:38](=[O:39])([O:40][H:95])[O:41][P:42](=[O:43])([O:44][H:96])[O:45][C:46]([C@@:47]1([H:97])[O:48][C@:49]([N:50]2:[C:51]([H:98]):[N:52]:[C:53]3:[C:54]([N:55]([H:99])[H:100]):[N:56]:[C:57]([H:101]):[N:58]:[C:59]:2:3)([H:102])[C@@:60]([O:61][H:103])([H:104])[C@@:62]1([O:63][P:64](=[O:65])([O:66][H:105])[O:67][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]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: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:155])([H:156])[H:157])([H:153])[H:154])([H:151])[H:152])([H:149])[H:150])([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])=[O:19])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H].[H][S:20][C:21]([C:22]([N:23]([C:24](=[O:25])[C:26]([C:27]([N:28]([C:29](=[O:30])[C@:31]([O:32][H:88])([C:33]([C:34]([H:89])([H:90])[H:91])([C:35]([H:92])([H:93])[H:94])[C:36]([O:37][P:38](=[O:39])([O:40][H:95])[O:41][P:42](=[O:43])([O:44][H:96])[O:45][C:46]([C@@:47]1([H:97])[O:48][C@:49]([N:50]2:[C:51]([H:98]):[N:52]:[C:53]3:[C:54]([N:55]([H:99])[H:100]):[N:56]:[C:57]([H:101]):[N:58]:[C:59]:2:3)([H:102])[C@@:60]([O:61][H:103])([H:104])[C@@:62]1([O:63][P:64](=[O:65])([O:66][H:105])[O:67][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]

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-R2675

[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](=[O:19])[S:20][C:21]([C:22]([N:23]([C:24](=[O:25])[C:26]([C:27]([N:28]([C:29](=[O:30])[C@:31]([O:32][H:88])([C:33]([C:34]([H:89])([H:90])[H:91])([C:35]([H:92])([H:93])[H:94])[C:36]([O:37][P:38](=[O:39])([O:40][H:95])[O:41][P:42](=[O:43])([O:44][H:96])[O:45][C:46]([C@@:47]1([H:97])[O:48][C@:49]([N:50]2:[C:51]([H:98]):[N:52]:[C:53]3:[C:54]([N:55]([H:99])[H:100]):[N:56]:[C:57]([H:101]):[N:58]:[C:59]:2:3)([H:102])[C@@:60]([O:61][H:103])([H:104])[C@@:62]1([O:63][P:64](=[O:65])([O:66][H:105])[O:67][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][O:87][C:86]([C:85]([C:84]([C:83]([C:82]([C:81]([C:80]([C:79]([C:78](=[C:77]([C:76]([C@@:74]([C:73]([C:72]([C:71]([C:70]([C:69]([C:68]([H:191])([H:192])[H:193])([H:189])[H:190])([H:187])[H:188])([H:185])[H:186])([H:183])[H:184])([H:181])[H:182])([O:75][H:158])[H:180])([H:178])[H:179])[H:177])[H:176])([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:160])[H:161]>>[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](=[O:19])[O:87][C:86]([C:85]([C:84]([C:83]([C:82]([C:81]([C:80]([C:79]([C:78](=[C:77]([C:76]([C@@:74]([C:73]([C:72]([C:71]([C:70]([C:69]([C:68]([H:191])([H:192])[H:193])([H:189])[H:190])([H:187])[H:188])([H:185])[H:186])([H:183])[H:184])([H:181])[H:182])([O:75][H:158])[H:180])([H:178])[H:179])[H:177])[H:176])([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:160])[H:161])([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][S:20][C:21]([C:22]([N:23]([C:24](=[O:25])[C:26]([C:27]([N:28]([C:29](=[O:30])[C@:31]([O:32][H:88])([C:33]([C:34]([H:89])([H:90])[H:91])([C:35]([H:92])([H:93])[H:94])[C:36]([O:37][P:38](=[O:39])([O:40][H:95])[O:41][P:42](=[O:43])([O:44][H:96])[O:45][C:46]([C@@:47]1([H:97])[O:48][C@:49]([N:50]2:[C:51]([H:98]):[N:52]:[C:53]3:[C:54]([N:55]([H:99])[H:100]):[N:56]:[C:57]([H:101]):[N:58]:[C:59]:2:3)([H:102])[C@@:60]([O:61][H:103])([H:104])[C@@:62]1([O:63][P:64](=[O:65])([O:66][H:105])[O:67][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]