EVODEX.1-P2740 - Partial Reaction

SMIRKS

[H][S:48][C:47]([C@@:46]([C:44]([N:43]([C@:42]([C:40]([N:39]([C@:33]([C:31]([N:30]([C@@:29]([C:28]([C:27]([S:26][C:25]([H:148])([H:149])[H:150])([H:146])[H:147])([H:144])[H:145])([C:73](=[O:74])[O:75][H:142])[H:143])[H:141])=[O:32])([C:34]([C:35]([C:36]([N:37]([H:104])[H:105])=[O:38])([H:106])[H:107])([H:108])[H:109])[H:140])[H:139])=[O:41])([C:70]([C:71]([H:131])([H:132])[H:133])([C:72]([H:134])([H:135])[H:136])[H:137])[H:138])[H:130])=[O:45])([N:49]([C:50](=[O:51])[C:52]([N:53]([S:54](=[O:55])(=[O:56])[C:57]1:[C:58]([H:113]):[C:59]([H:114]):[C:60]([H:115]):[C:61]2:[C:62]([N:63]([C:64]([H:116])([H:117])[H:118])[C:65]([H:119])([H:120])[H:121]):[C:66]([H:122]):[C:67]([H:123]):[C:68]([H:124]):[C:69]:1:2)[H:125])([H:126])[H:127])[H:128])[H:129])([H:111])[H:112]>>[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:48][C:47]([C@@:46]([C:44]([N:43]([C@:42]([C:40]([N:39]([C@:33]([C:31]([N:30]([C@@:29]([C:28]([C:27]([S:26][C:25]([H:148])([H:149])[H:150])([H:146])[H:147])([H:144])[H:145])([C:73](=[O:74])[O:75][H:142])[H:143])[H:141])=[O:32])([C:34]([C:35]([C:36]([N:37]([H:104])[H:105])=[O:38])([H:106])[H:107])([H:108])[H:109])[H:140])[H:139])=[O:41])([C:70]([C:71]([H:131])([H:132])[H:133])([C:72]([H:134])([H:135])[H:136])[H:137])[H:138])[H:130])=[O:45])([N:49]([C:50](=[O:51])[C:52]([N:53]([S:54](=[O:55])(=[O:56])[C:57]1:[C:58]([H:113]):[C:59]([H:114]):[C:60]([H:115]):[C:61]2:[C:62]([N:63]([C:64]([H:116])([H:117])[H:118])[C:65]([H:119])([H:120])[H:121]):[C:66]([H:122]):[C:67]([H:123]):[C:68]([H:124]):[C:69]:1:2)[H:125])([H:126])[H:127])[H:128])[H:129])([H:111])[H:112])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-E1047 - Reaction Operator E

([#6:28]-[#6@:29](-[#7:30])(-[#6:76])-[H:147].[#6:43]-[#6@@:45](-[#7:46]-[#6:47]-[#6@:49](-[#6:50]-[#16:51]-[H])(-[#7:52])-[H:133])(-[#6:73])-[H:142])>>([#6](-[#6](-[#6](-[H])(-[H])-[H])=[#6](-[#6](-[#6](-[#6](-[#6](-[H])(-[H])-[H])=[#6](-[#6](-[#6](-[#6](-[#6](-[H])(-[H])-[H])=[#6](-[#6](-[#16:51]-[#6:50]-[#6@@:49](-[#6:47]-[#7:46]-[#6@:45](-[#6:43])(-[#6:73])-[H:142])(-[#7:52])-[H:133])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])(-[H])(-[H])-[H].[#7:30]-[#6@@:29](-[#6:28])(-[#6:76])-[H:147])

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-R3463

[C:1]([C:2]([C:3]([H:76])([H:77])[H:78])=[C:4]([C:5]([C:6]([C:7]([C:8]([H:79])([H:80])[H:81])=[C:9]([C:10]([C:11]([C:12]([C:13]([H:82])([H:83])[H:84])=[C:14]([C:15]([O:16][P:17](=[O:18])([O:19][H:85])[O:20][P:21](=[O:22])([O:23][H:86])[O:24][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][S:48][C:47]([C@@:46]([C:44]([N:43]([C@:42]([C:40]([N:39]([C@:33]([C:31]([N:30]([C@@:29]([C:28]([C:27]([S:26][C:25]([H:148])([H:149])[H:150])([H:146])[H:147])([H:144])[H:145])([C:73](=[O:74])[O:75][H:142])[H:143])[H:141])=[O:32])([C:34]([C:35]([C:36]([N:37]([H:104])[H:105])=[O:38])([H:106])[H:107])([H:108])[H:109])[H:140])[H:139])=[O:41])([C:70]([C:71]([H:131])([H:132])[H:133])([C:72]([H:134])([H:135])[H:136])[H:137])[H:138])[H:130])=[O:45])([N:49]([C:50](=[O:51])[C:52]([N:53]([S:54](=[O:55])(=[O:56])[C:57]1:[C:58]([H:113]):[C:59]([H:114]):[C:60]([H:115]):[C:61]2:[C:62]([N:63]([C:64]([H:116])([H:117])[H:118])[C:65]([H:119])([H:120])[H:121]):[C:66]([H:122]):[C:67]([H:123]):[C:68]([H:124]):[C:69]:1:2)[H:125])([H:126])[H:127])[H:128])[H:129])([H:111])[H:112]>>[C:1]([C:2]([C:3]([H:76])([H:77])[H:78])=[C:4]([C:5]([C:6]([C:7]([C:8]([H:79])([H:80])[H:81])=[C:9]([C:10]([C:11]([C:12]([C:13]([H:82])([H:83])[H:84])=[C:14]([C:15]([S:48][C:47]([C@@:46]([C:44]([N:43]([C@:42]([C:40]([N:39]([C@:33]([C:31]([N:30]([C@@:29]([C:28]([C:27]([S:26][C:25]([H:148])([H:149])[H:150])([H:146])[H:147])([H:144])[H:145])([C:73](=[O:74])[O:75][H:142])[H:143])[H:141])=[O:32])([C:34]([C:35]([C:36]([N:37]([H:104])[H:105])=[O:38])([H:106])[H:107])([H:108])[H:109])[H:140])[H:139])=[O:41])([C:70]([C:71]([H:131])([H:132])[H:133])([C:72]([H:134])([H:135])[H:136])[H:137])[H:138])[H:130])=[O:45])([N:49]([C:50](=[O:51])[C:52]([N:53]([S:54](=[O:55])(=[O:56])[C:57]1:[C:58]([H:113]):[C:59]([H:114]):[C:60]([H:115]):[C:61]2:[C:62]([N:63]([C:64]([H:116])([H:117])[H:118])[C:65]([H:119])([H:120])[H:121]):[C:66]([H:122]):[C:67]([H:123]):[C:68]([H:124]):[C:69]:1:2)[H:125])([H:126])[H:127])[H:128])[H:129])([H:111])[H:112])([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][O:16][P:17](=[O:18])([O:19][H:85])[O:20][P:21](=[O:22])([O:23][H:86])[O:24][H:87]