EVODEX.1-P5395 - Partial Reaction

SMIRKS

[H]OC([H])([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)[N:15]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:128])([H:129])[H:130])([H:126])[H:127])([H:124])[H:125])([C:36](=[O:37])[N:38]([C@@:39]([C:40]([C:41]([C:42]([N:43]([C:44](=[N:45][H:96])[N:46]([H:97])[H:98])[H:99])([H:100])[H:101])([H:102])[H:103])([H:104])[H:105])([C:47](=[O:48])[N:49]([C@:50]([C:51](=[O:52])[N:53]([C@@:54]([C:55]([O:56][H:106])([H:107])[H:108])([C:57](=[O:58])[O:59][H:109])[H:110])[H:111])([C:60]([C:61]([H:112])([H:113])[H:114])([C:62]([H:115])([H:116])[H:117])[H:118])[H:119])[H:120])[H:121])[H:122])[H:123])[H:95])=[O:8])([C:10]([C:11]([C:12]([C:13]([N:14]([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])([H:72])[H:73])[H:94])[H:93])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])N([H])[H]>>[H][N:15]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:128])([H:129])[H:130])([H:126])[H:127])([H:124])[H:125])([C:36](=[O:37])[N:38]([C@@:39]([C:40]([C:41]([C:42]([N:43]([C:44](=[N:45][H:96])[N:46]([H:97])[H:98])[H:99])([H:100])[H:101])([H:102])[H:103])([H:104])[H:105])([C:47](=[O:48])[N:49]([C@:50]([C:51](=[O:52])[N:53]([C@@:54]([C:55]([O:56][H:106])([H:107])[H:108])([C:57](=[O:58])[O:59][H:109])[H:110])[H:111])([C:60]([C:61]([H:112])([H:113])[H:114])([C:62]([H:115])([H:116])[H:117])[H:118])[H:119])[H:120])[H:121])[H:122])[H:123])[H:95])=[O:8])([C:10]([C:11]([C:12]([C:13]([N:14]([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])([H:72])[H:73])[H:94])[H:93]

Derived Operators

EVODEX.1-F527 - Elemental Balance

O	-5
C	-11
N	-4
H	-18

EVODEX.1-M499 - Mass Difference

-286.12784

EVODEX.1-E1346 - Reaction Operator E

[#7:14](-[#6@:8])(-[#6](=[#8])-[#6@](-[#6](-[#6](-[#6](-[#7](-[H])-[H])=[#8])(-[H])-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6@](-[#6](-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6@@](-[#7](-[H])-[H])(-[#6](-[#8]-[H])(-[H])-[H])-[H])-[H])-[H])-[H])-[H])-[H:84]>>[#7:14](-[#6@:8])(-[H:84])-[H]

EVODEX.1-C672 - Reaction Operator C

[H]-[#8]-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:15])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[H])-[#6](-[H])(-[H])-[H])-[#7](-[H])-[H]>>[H]-[#7:15]

EVODEX.1-N829 - Reaction Operator N

[H]-[#8]-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:15](-[#6@:9])-[H:87])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[H])-[#6](-[H])(-[H])-[H])-[#7](-[H])-[H]>>[H]-[#7:15](-[#6@:9])-[H:87]

EVODEX.1-Em1 - Reaction Operator Em

[#6]-[#6](=[#8])-[#7:7]-[#6:8]>>[H]-[#7:7]-[#6:8]

EVODEX.1-Cm1 - Reaction Operator Cm

[#6]-[#7:7]>>[H]-[#7:7]

EVODEX.1-Nm1 - Reaction Operator Nm

[#6]-[#6](=[#8])-[#7:7]-[#6:8]>>[H]-[#7:7]-[#6:8]

Source Full Reactions

EVODEX.1-R6146

[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]([C:12]([C:13]([N:14]([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])([H:72])[H:73])([N:15]([C:16](=[O:17])[C@:18]([C:19]([C:20]([C:21]([N:22]([H:74])[H:75])=[O:23])([H:76])[H:77])([H:78])[H:79])([N:24]([C:25](=[O:26])[C@:27]([C:28]([H:80])([H:81])[H:82])([N:29]([C:30](=[O:31])[C@@:32]([N:33]([H:83])[H:84])([C:34]([O:35][H:85])([H:86])[H:87])[H:88])[H:89])[H:90])[H:91])[H:92])[H:93])[H:94])[H:95])([C:36](=[O:37])[N:38]([C@@:39]([C:40]([C:41]([C:42]([N:43]([C:44](=[N:45][H:96])[N:46]([H:97])[H:98])[H:99])([H:100])[H:101])([H:102])[H:103])([H:104])[H:105])([C:47](=[O:48])[N:49]([C@:50]([C:51](=[O:52])[N:53]([C@@:54]([C:55]([O:56][H:106])([H:107])[H:108])([C:57](=[O:58])[O:59][H:109])[H:110])[H:111])([C:60]([C:61]([H:112])([H:113])[H:114])([C:62]([H:115])([H:116])[H:117])[H:118])[H:119])[H:120])[H:121])[H:122])[H:123])([H:124])[H:125])([H:126])[H:127])([H:128])([H:129])[H:130].[H][O:63][H:131]>>[C:16](=[O:17])([C@:18]([C:19]([C:20]([C:21]([N:22]([H:74])[H:75])=[O:23])([H:76])[H:77])([H:78])[H:79])([N:24]([C:25](=[O:26])[C@:27]([C:28]([H:80])([H:81])[H:82])([N:29]([C:30](=[O:31])[C@@:32]([N:33]([H:83])[H:84])([C:34]([O:35][H:85])([H:86])[H:87])[H:88])[H:89])[H:90])[H:91])[H:92])[O:63][H:131].[H][N:15]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:128])([H:129])[H:130])([H:126])[H:127])([H:124])[H:125])([C:36](=[O:37])[N:38]([C@@:39]([C:40]([C:41]([C:42]([N:43]([C:44](=[N:45][H:96])[N:46]([H:97])[H:98])[H:99])([H:100])[H:101])([H:102])[H:103])([H:104])[H:105])([C:47](=[O:48])[N:49]([C@:50]([C:51](=[O:52])[N:53]([C@@:54]([C:55]([O:56][H:106])([H:107])[H:108])([C:57](=[O:58])[O:59][H:109])[H:110])[H:111])([C:60]([C:61]([H:112])([H:113])[H:114])([C:62]([H:115])([H:116])[H:117])[H:118])[H:119])[H:120])[H:121])[H:122])[H:123])[H:95])=[O:8])([C:10]([C:11]([C:12]([C:13]([N:14]([H:64])[H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71])([H:72])[H:73])[H:94])[H:93]