EVODEX.1-P2738 - Partial Reaction

SMIRKS

[H][S:47][C:46]([C@@:45]([C:43]([N:42]([C@:41]([C:39]([N:38]([C@:33]([C:31]([N:30]([C@@:29]([C:28]([C:27]([S:26][C:25]([H:150])([H:151])[H:152])([H:148])[H:149])([H:146])[H:147])([C:72](=[O:73])[O:74][H:144])[H:145])[H:143])=[O:32])([C:34]([C:35]([C:36]([H:103])([H:104])[H:105])([C:37]([H:106])([H:107])[H:108])[H:109])([H:110])[H:111])[H:142])[H:141])=[O:40])([C:69]([C:70]([H:133])([H:134])[H:135])([C:71]([H:136])([H:137])[H:138])[H:139])[H:140])[H:132])=[O:44])([N:48]([C:49](=[O:50])[C:51]([N:52]([S:53](=[O:54])(=[O:55])[C:56]1:[C:57]([H:115]):[C:58]([H:116]):[C:59]([H:117]):[C:60]2:[C:61]([N:62]([C:63]([H:118])([H:119])[H:120])[C:64]([H:121])([H:122])[H:123]):[C:65]([H:124]):[C:66]([H:125]):[C:67]([H:126]):[C:68]:1:2)[H:127])([H:128])[H:129])[H:130])[H:131])([H:113])[H:114]>>[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:47][C:46]([C@@:45]([C:43]([N:42]([C@:41]([C:39]([N:38]([C@:33]([C:31]([N:30]([C@@:29]([C:28]([C:27]([S:26][C:25]([H:150])([H:151])[H:152])([H:148])[H:149])([H:146])[H:147])([C:72](=[O:73])[O:74][H:144])[H:145])[H:143])=[O:32])([C:34]([C:35]([C:36]([H:103])([H:104])[H:105])([C:37]([H:106])([H:107])[H:108])[H:109])([H:110])[H:111])[H:142])[H:141])=[O:40])([C:69]([C:70]([H:133])([H:134])[H:135])([C:71]([H:136])([H:137])[H:138])[H:139])[H:140])[H:132])=[O:44])([N:48]([C:49](=[O:50])[C:51]([N:52]([S:53](=[O:54])(=[O:55])[C:56]1:[C:57]([H:115]):[C:58]([H:116]):[C:59]([H:117]):[C:60]2:[C:61]([N:62]([C:63]([H:118])([H:119])[H:120])[C:64]([H:121])([H:122])[H:123]):[C:65]([H:124]):[C:66]([H:125]):[C:67]([H:126]):[C:68]:1:2)[H:127])([H:128])[H:129])[H:130])[H:131])([H:113])[H:114])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-R3461

[C:1]([C:2]([C:3]([H:75])([H:76])[H:77])=[C:4]([C:5]([C:6]([C:7]([C:8]([H:78])([H:79])[H:80])=[C:9]([C:10]([C:11]([C:12]([C:13]([H:81])([H:82])[H:83])=[C:14]([C:15]([O:16][P:17](=[O:18])([O:19][H:84])[O:20][P:21](=[O:22])([O:23][H:85])[O:24][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:98])[H:99])([H:100])([H:101])[H:102].[H][S:47][C:46]([C@@:45]([C:43]([N:42]([C@:41]([C:39]([N:38]([C@:33]([C:31]([N:30]([C@@:29]([C:28]([C:27]([S:26][C:25]([H:150])([H:151])[H:152])([H:148])[H:149])([H:146])[H:147])([C:72](=[O:73])[O:74][H:144])[H:145])[H:143])=[O:32])([C:34]([C:35]([C:36]([H:103])([H:104])[H:105])([C:37]([H:106])([H:107])[H:108])[H:109])([H:110])[H:111])[H:142])[H:141])=[O:40])([C:69]([C:70]([H:133])([H:134])[H:135])([C:71]([H:136])([H:137])[H:138])[H:139])[H:140])[H:132])=[O:44])([N:48]([C:49](=[O:50])[C:51]([N:52]([S:53](=[O:54])(=[O:55])[C:56]1:[C:57]([H:115]):[C:58]([H:116]):[C:59]([H:117]):[C:60]2:[C:61]([N:62]([C:63]([H:118])([H:119])[H:120])[C:64]([H:121])([H:122])[H:123]):[C:65]([H:124]):[C:66]([H:125]):[C:67]([H:126]):[C:68]:1:2)[H:127])([H:128])[H:129])[H:130])[H:131])([H:113])[H:114]>>[C:1]([C:2]([C:3]([H:75])([H:76])[H:77])=[C:4]([C:5]([C:6]([C:7]([C:8]([H:78])([H:79])[H:80])=[C:9]([C:10]([C:11]([C:12]([C:13]([H:81])([H:82])[H:83])=[C:14]([C:15]([S:47][C:46]([C@@:45]([C:43]([N:42]([C@:41]([C:39]([N:38]([C@:33]([C:31]([N:30]([C@@:29]([C:28]([C:27]([S:26][C:25]([H:150])([H:151])[H:152])([H:148])[H:149])([H:146])[H:147])([C:72](=[O:73])[O:74][H:144])[H:145])[H:143])=[O:32])([C:34]([C:35]([C:36]([H:103])([H:104])[H:105])([C:37]([H:106])([H:107])[H:108])[H:109])([H:110])[H:111])[H:142])[H:141])=[O:40])([C:69]([C:70]([H:133])([H:134])[H:135])([C:71]([H:136])([H:137])[H:138])[H:139])[H:140])[H:132])=[O:44])([N:48]([C:49](=[O:50])[C:51]([N:52]([S:53](=[O:54])(=[O:55])[C:56]1:[C:57]([H:115]):[C:58]([H:116]):[C:59]([H:117]):[C:60]2:[C:61]([N:62]([C:63]([H:118])([H:119])[H:120])[C:64]([H:121])([H:122])[H:123]):[C:65]([H:124]):[C:66]([H:125]):[C:67]([H:126]):[C:68]:1:2)[H:127])([H:128])[H:129])[H:130])[H:131])([H:113])[H:114])([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][O:16][P:17](=[O:18])([O:19][H:84])[O:20][P:21](=[O:22])([O:23][H:85])[O:24][H:86]