EVODEX.1-P2754 - Partial Reaction

SMIRKS

[H][S:44][C:43]([C@@:42]([C:40]([N:39]([C@:38]([C:36]([N:35]([C@@:34]([C:32]([C:31]([C:30]([H:158])([H:159])[H:160])([H:156])[H:157])([C:33]([H:110])([H:111])[H:112])[H:155])([C:65](=[O:66])[N:67]([C@@:68]([C:69]([S:70][H:148])([H:149])[H:150])([C:71](=[O:72])[O:73][H:151])[H:152])[H:153])[H:154])[H:147])=[O:37])([C:62]([C:63]([H:139])([H:140])[H:141])([C:64]([H:142])([H:143])[H:144])[H:145])[H:146])[H:138])=[O:41])([N:45]([C:46](=[O:47])[C@:48]([C:49]([C:50]([C:51]([C:52]([N:53]([H:116])[H:117])([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([N:54]([C:55](=[O:56])[C@@:57]([N:58]([H:126])[H:127])([C:59]([C:60]([H:128])([H:129])[H:130])([O:61][H:131])[H:132])[H:133])[H:134])[H:135])[H:136])[H:137])([H:114])[H:115]>>[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])C([H])([H])C([H])([H])C(=C([H])C([H])([H])C([H])([H])C(=C([H])C([H])([H])[S:44][C:43]([C@@:42]([C:40]([N:39]([C@:38]([C:36]([N:35]([C@@:34]([C:32]([C:31]([C:30]([H:158])([H:159])[H:160])([H:156])[H:157])([C:33]([H:110])([H:111])[H:112])[H:155])([C:65](=[O:66])[N:67]([C@@:68]([C:69]([S:70][H:148])([H:149])[H:150])([C:71](=[O:72])[O:73][H:151])[H:152])[H:153])[H:154])[H:147])=[O:37])([C:62]([C:63]([H:139])([H:140])[H:141])([C:64]([H:142])([H:143])[H:144])[H:145])[H:146])[H:138])=[O:41])([N:45]([C:46](=[O:47])[C@:48]([C:49]([C:50]([C:51]([C:52]([N:53]([H:116])[H:117])([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([N:54]([C:55](=[O:56])[C@@:57]([N:58]([H:126])[H:127])([C:59]([C:60]([H:128])([H:129])[H:130])([O:61][H:131])[H:132])[H:133])[H:134])[H:135])[H:136])[H:137])([H:114])[H:115])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

Derived Operators

EVODEX.1-F288 - Elemental Balance

C	20
H	32

EVODEX.1-M315 - Mass Difference

272.25056

EVODEX.1-E1049 - Reaction Operator E

[#6:32]-[#6@:34](-[#7:35]-[#6:36]-[#6@@:38](-[#7:39]-[#6:40]-[#6@:42](-[#6:43]-[#16:44]-[H])(-[#7:45])-[H:138])(-[#6:62])-[H:147])(-[#6:65])-[H:159]>>[#6](-[#6](-[#6](-[H])(-[H])-[H])=[#6](-[#6](-[#6](-[#6](-[#6](-[H])(-[H])-[H])=[#6](-[#6](-[#6](-[#6](-[#6](-[H])(-[H])-[H])=[#6](-[#6](-[#6](-[#6](-[#6](-[H])(-[H])-[H])=[#6](-[#6](-[#16:44]-[#6:43]-[#6@@:42](-[#6:40]-[#7:39]-[#6@:38](-[#6:36]-[#7:35]-[#6@@:34](-[#6:32])(-[#6:65])-[H:159])(-[#6:62])-[H:147])(-[#7:45])-[H:138])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])(-[H])(-[H])-[H]

EVODEX.1-C412 - Reaction Operator C

[H]-[#16:44]>>[H]-[#6](=[#6](-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#6](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#6](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#6](-[H])-[#6](-[H])(-[H])-[#16:44])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]

EVODEX.1-N493 - Reaction Operator N

[H]-[#16:44]-[#6:43]>>[H]-[#6](=[#6](-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#6](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#6](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#6](-[H])-[#6](-[H])(-[H])-[#16:44]-[#6:43])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]

EVODEX.1-Em29 - Reaction Operator Em

[H]-[#16:13]-[#6:12]>>[#6]-[#6](-[H])(-[H])-[#16:13]-[#6:12]

EVODEX.1-Cm27 - Reaction Operator Cm

[H]-[#16:13]>>[#6]-[#16:13]

EVODEX.1-Nm29 - Reaction Operator Nm

[H]-[#16:13]-[#6:12]>>[#6]-[#6](-[H])(-[H])-[#16:13]-[#6:12]

Source Full Reactions

EVODEX.1-R3476

[C:1]([C:2]([C:3]([H:74])([H:75])[H:76])=[C:4]([C:5]([C:6]([C:7]([C:8]([H:77])([H:78])[H:79])=[C:9]([C:10]([C:11]([C:12]([C:13]([H:80])([H:81])[H:82])=[C:14]([C:15]([C:16]([C:17]([C:18]([H:83])([H:84])[H:85])=[C:19]([C:20]([O:21][P:22](=[O:23])([O:24][H:86])[O:25][P:26](=[O:27])([O:28][H:87])[O:29][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][S:44][C:43]([C@@:42]([C:40]([N:39]([C@:38]([C:36]([N:35]([C@@:34]([C:32]([C:31]([C:30]([H:158])([H:159])[H:160])([H:156])[H:157])([C:33]([H:110])([H:111])[H:112])[H:155])([C:65](=[O:66])[N:67]([C@@:68]([C:69]([S:70][H:148])([H:149])[H:150])([C:71](=[O:72])[O:73][H:151])[H:152])[H:153])[H:154])[H:147])=[O:37])([C:62]([C:63]([H:139])([H:140])[H:141])([C:64]([H:142])([H:143])[H:144])[H:145])[H:146])[H:138])=[O:41])([N:45]([C:46](=[O:47])[C@:48]([C:49]([C:50]([C:51]([C:52]([N:53]([H:116])[H:117])([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([N:54]([C:55](=[O:56])[C@@:57]([N:58]([H:126])[H:127])([C:59]([C:60]([H:128])([H:129])[H:130])([O:61][H:131])[H:132])[H:133])[H:134])[H:135])[H:136])[H:137])([H:114])[H:115]>>[C:1]([C:2]([C:3]([H:74])([H:75])[H:76])=[C:4]([C:5]([C:6]([C:7]([C:8]([H:77])([H:78])[H:79])=[C:9]([C:10]([C:11]([C:12]([C:13]([H:80])([H:81])[H:82])=[C:14]([C:15]([C:16]([C:17]([C:18]([H:83])([H:84])[H:85])=[C:19]([C:20]([S:44][C:43]([C@@:42]([C:40]([N:39]([C@:38]([C:36]([N:35]([C@@:34]([C:32]([C:31]([C:30]([H:158])([H:159])[H:160])([H:156])[H:157])([C:33]([H:110])([H:111])[H:112])[H:155])([C:65](=[O:66])[N:67]([C@@:68]([C:69]([S:70][H:148])([H:149])[H:150])([C:71](=[O:72])[O:73][H:151])[H:152])[H:153])[H:154])[H:147])=[O:37])([C:62]([C:63]([H:139])([H:140])[H:141])([C:64]([H:142])([H:143])[H:144])[H:145])[H:146])[H:138])=[O:41])([N:45]([C:46](=[O:47])[C@:48]([C:49]([C:50]([C:51]([C:52]([N:53]([H:116])[H:117])([H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([N:54]([C:55](=[O:56])[C@@:57]([N:58]([H:126])[H:127])([C:59]([C:60]([H:128])([H:129])[H:130])([O:61][H:131])[H:132])[H:133])[H:134])[H:135])[H:136])[H:137])([H:114])[H:115])([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][O:21][P:22](=[O:23])([O:24][H:86])[O:25][P:26](=[O:27])([O:28][H:87])[O:29][H:88]