EVODEX.1-P2741 - Partial Reaction

SMIRKS

[H][S:34][C:33]([C@@:32]([C:30]([N:29]([C@@:28]([C:26]([C:25]([H:135])([H:136])[H:137])([C:27]([H:98])([H:99])[H:100])[H:134])([C:56](=[O:57])[N:58]([C@@:59]([C:60]([O:61][H:122])([H:123])[H:124])([C:62](=[O:63])[N:64]([C@@:65]([C:66]([H:125])([H:126])[H:127])([C:67](=[O:68])[O:69][H:128])[H:129])[H:130])[H:131])[H:132])[H:133])[H:121])=[O:31])([N:35]([C:36](=[O:37])[C:38]([N:39]([S:40](=[O:41])(=[O:42])[C:43]1:[C:44]([H:104]):[C:45]([H:105]):[C:46]([H:106]):[C:47]2:[C:48]([N:49]([C:50]([H:107])([H:108])[H:109])[C:51]([H:110])([H:111])[H:112]):[C:52]([H:113]):[C:53]([H:114]):[C:54]([H:115]):[C:55]:1:2)[H:116])([H:117])[H:118])[H:119])[H:120])([H:102])[H:103]>>[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])[S:34][C:33]([C@@:32]([C:30]([N:29]([C@@:28]([C:26]([C:25]([H:135])([H:136])[H:137])([C:27]([H:98])([H:99])[H:100])[H:134])([C:56](=[O:57])[N:58]([C@@:59]([C:60]([O:61][H:122])([H:123])[H:124])([C:62](=[O:63])[N:64]([C@@:65]([C:66]([H:125])([H:126])[H:127])([C:67](=[O:68])[O:69][H:128])[H:129])[H:130])[H:131])[H:132])[H:133])[H:121])=[O:31])([N:35]([C:36](=[O:37])[C:38]([N:39]([S:40](=[O:41])(=[O:42])[C:43]1:[C:44]([H:104]):[C:45]([H:105]):[C:46]([H:106]):[C:47]2:[C:48]([N:49]([C:50]([H:107])([H:108])[H:109])[C:51]([H:110])([H:111])[H:112]):[C:52]([H:113]):[C:53]([H:114]):[C:54]([H:115]):[C:55]:1:2)[H:116])([H:117])[H:118])[H:119])[H:120])([H:102])[H:103])C([H])([H])[H])C([H])([H])[H]

Derived Operators

EVODEX.1-F287 - Elemental Balance

C	15
H	24

EVODEX.1-M37 - Mass Difference

204.18792

EVODEX.1-E1048 - Reaction Operator E

[#6:26]-[#6@:28](-[#7:29]-[#6:30]-[#6@:32](-[#6:33]-[#16:34]-[H])(-[#7:35])-[H:127])(-[#6:56])-[H:144]>>[#6](-[#6](-[#6](-[H])(-[H])-[H])=[#6](-[#6](-[#6](-[#6](-[#6](-[H])(-[H])-[H])=[#6](-[#6](-[#6](-[#6](-[#6](-[H])(-[H])-[H])=[#6](-[#6](-[#16:34]-[#6:33]-[#6@@:32](-[#6:30]-[#7:29]-[#6@@:28](-[#6:26])(-[#6:56])-[H:144])(-[#7:35])-[H:127])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])(-[H])(-[H])-[H]

EVODEX.1-C31 - Reaction Operator C

[H]-[#16:34]>>[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])-[#16:34])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]

EVODEX.1-N6 - Reaction Operator N

[H]-[#16:34]-[#6:33]>>[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])-[#16:34]-[#6:33])-[#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-R3464

[C:1]([C:2]([C:3]([H:70])([H:71])[H:72])=[C:4]([C:5]([C:6]([C:7]([C:8]([H:73])([H:74])[H:75])=[C:9]([C:10]([C:11]([C:12]([C:13]([H:76])([H:77])[H:78])=[C:14]([C:15]([O:16][P:17](=[O:18])([O:19][H:79])[O:20][P:21](=[O:22])([O:23][H:80])[O:24][H:81])([H:82])[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][S:34][C:33]([C@@:32]([C:30]([N:29]([C@@:28]([C:26]([C:25]([H:135])([H:136])[H:137])([C:27]([H:98])([H:99])[H:100])[H:134])([C:56](=[O:57])[N:58]([C@@:59]([C:60]([O:61][H:122])([H:123])[H:124])([C:62](=[O:63])[N:64]([C@@:65]([C:66]([H:125])([H:126])[H:127])([C:67](=[O:68])[O:69][H:128])[H:129])[H:130])[H:131])[H:132])[H:133])[H:121])=[O:31])([N:35]([C:36](=[O:37])[C:38]([N:39]([S:40](=[O:41])(=[O:42])[C:43]1:[C:44]([H:104]):[C:45]([H:105]):[C:46]([H:106]):[C:47]2:[C:48]([N:49]([C:50]([H:107])([H:108])[H:109])[C:51]([H:110])([H:111])[H:112]):[C:52]([H:113]):[C:53]([H:114]):[C:54]([H:115]):[C:55]:1:2)[H:116])([H:117])[H:118])[H:119])[H:120])([H:102])[H:103]>>[C:1]([C:2]([C:3]([H:70])([H:71])[H:72])=[C:4]([C:5]([C:6]([C:7]([C:8]([H:73])([H:74])[H:75])=[C:9]([C:10]([C:11]([C:12]([C:13]([H:76])([H:77])[H:78])=[C:14]([C:15]([S:34][C:33]([C@@:32]([C:30]([N:29]([C@@:28]([C:26]([C:25]([H:135])([H:136])[H:137])([C:27]([H:98])([H:99])[H:100])[H:134])([C:56](=[O:57])[N:58]([C@@:59]([C:60]([O:61][H:122])([H:123])[H:124])([C:62](=[O:63])[N:64]([C@@:65]([C:66]([H:125])([H:126])[H:127])([C:67](=[O:68])[O:69][H:128])[H:129])[H:130])[H:131])[H:132])[H:133])[H:121])=[O:31])([N:35]([C:36](=[O:37])[C:38]([N:39]([S:40](=[O:41])(=[O:42])[C:43]1:[C:44]([H:104]):[C:45]([H:105]):[C:46]([H:106]):[C:47]2:[C:48]([N:49]([C:50]([H:107])([H:108])[H:109])[C:51]([H:110])([H:111])[H:112]):[C:52]([H:113]):[C:53]([H:114]):[C:54]([H:115]):[C:55]:1:2)[H:116])([H:117])[H:118])[H:119])[H:120])([H:102])[H:103])([H:82])[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][O:16][P:17](=[O:18])([O:19][H:79])[O:20][P:21](=[O:22])([O:23][H:80])[O:24][H:81]