EVODEX.1-P2663 - Partial Reaction

SMIRKS

[H][S:39][C:38]([C@@:37]([C:35]([N:34]([C@:33]([C:31]([N:30]([C@@:29]([C:27]([C:26]([C:25]([H:144])([H:145])[H:146])([H:142])[H:143])([C:28]([H:96])([H:97])[H:98])[H:141])([C:60](=[O:61])[N:62]([C@@:63]([C:64]([H:134])([H:135])[H:136])([C:65](=[O:66])[O:67][H:137])[H:138])[H:139])[H:140])[H:133])=[O:32])([C:57]([C:58]([H:125])([H:126])[H:127])([C:59]([H:128])([H:129])[H:130])[H:131])[H:132])[H:124])=[O:36])([N:40]([C:41](=[O:42])[C@:43]([C:44]([C:45]([C:46]([C:47]([N:48]([H:102])[H:103])([H:104])[H:105])([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([N:49]([C:50](=[O:51])[C@@:52]([N:53]([H:112])[H:113])([C:54]([C:55]([H:114])([H:115])[H:116])([O:56][H:117])[H:118])[H:119])[H:120])[H:121])[H:122])[H:123])([H:100])[H:101]>>[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:39][C:38]([C@@:37]([C:35]([N:34]([C@:33]([C:31]([N:30]([C@@:29]([C:27]([C:26]([C:25]([H:144])([H:145])[H:146])([H:142])[H:143])([C:28]([H:96])([H:97])[H:98])[H:141])([C:60](=[O:61])[N:62]([C@@:63]([C:64]([H:134])([H:135])[H:136])([C:65](=[O:66])[O:67][H:137])[H:138])[H:139])[H:140])[H:133])=[O:32])([C:57]([C:58]([H:125])([H:126])[H:127])([C:59]([H:128])([H:129])[H:130])[H:131])[H:132])[H:124])=[O:36])([N:40]([C:41](=[O:42])[C@:43]([C:44]([C:45]([C:46]([C:47]([N:48]([H:102])[H:103])([H:104])[H:105])([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([N:49]([C:50](=[O:51])[C@@:52]([N:53]([H:112])[H:113])([C:54]([C:55]([H:114])([H:115])[H:116])([O:56][H:117])[H:118])[H:119])[H:120])[H:121])[H:122])[H:123])([H:100])[H:101])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-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-R3396

[C:1]([C:2]([C:3]([H:68])([H:69])[H:70])=[C:4]([C:5]([C:6]([C:7]([C:8]([H:71])([H:72])[H:73])=[C:9]([C:10]([C:11]([C:12]([C:13]([H:74])([H:75])[H:76])=[C:14]([C:15]([O:16][P:17](=[O:18])([O:19][H:77])[O:20][P:21](=[O:22])([O:23][H:78])[O:24][H:79])([H:80])[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][S:39][C:38]([C@@:37]([C:35]([N:34]([C@:33]([C:31]([N:30]([C@@:29]([C:27]([C:26]([C:25]([H:144])([H:145])[H:146])([H:142])[H:143])([C:28]([H:96])([H:97])[H:98])[H:141])([C:60](=[O:61])[N:62]([C@@:63]([C:64]([H:134])([H:135])[H:136])([C:65](=[O:66])[O:67][H:137])[H:138])[H:139])[H:140])[H:133])=[O:32])([C:57]([C:58]([H:125])([H:126])[H:127])([C:59]([H:128])([H:129])[H:130])[H:131])[H:132])[H:124])=[O:36])([N:40]([C:41](=[O:42])[C@:43]([C:44]([C:45]([C:46]([C:47]([N:48]([H:102])[H:103])([H:104])[H:105])([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([N:49]([C:50](=[O:51])[C@@:52]([N:53]([H:112])[H:113])([C:54]([C:55]([H:114])([H:115])[H:116])([O:56][H:117])[H:118])[H:119])[H:120])[H:121])[H:122])[H:123])([H:100])[H:101]>>[C:1]([C:2]([C:3]([H:68])([H:69])[H:70])=[C:4]([C:5]([C:6]([C:7]([C:8]([H:71])([H:72])[H:73])=[C:9]([C:10]([C:11]([C:12]([C:13]([H:74])([H:75])[H:76])=[C:14]([C:15]([S:39][C:38]([C@@:37]([C:35]([N:34]([C@:33]([C:31]([N:30]([C@@:29]([C:27]([C:26]([C:25]([H:144])([H:145])[H:146])([H:142])[H:143])([C:28]([H:96])([H:97])[H:98])[H:141])([C:60](=[O:61])[N:62]([C@@:63]([C:64]([H:134])([H:135])[H:136])([C:65](=[O:66])[O:67][H:137])[H:138])[H:139])[H:140])[H:133])=[O:32])([C:57]([C:58]([H:125])([H:126])[H:127])([C:59]([H:128])([H:129])[H:130])[H:131])[H:132])[H:124])=[O:36])([N:40]([C:41](=[O:42])[C@:43]([C:44]([C:45]([C:46]([C:47]([N:48]([H:102])[H:103])([H:104])[H:105])([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([N:49]([C:50](=[O:51])[C@@:52]([N:53]([H:112])[H:113])([C:54]([C:55]([H:114])([H:115])[H:116])([O:56][H:117])[H:118])[H:119])[H:120])[H:121])[H:122])[H:123])([H:100])[H:101])([H:80])[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][O:16][P:17](=[O:18])([O:19][H:77])[O:20][P:21](=[O:22])([O:23][H:78])[O:24][H:79]