EVODEX.1-P5385 - Partial Reaction

SMIRKS

[H]OC([H])([H])[C@@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)[N:14]([C@:6]([C:4]([N:3]([C@@:2]([C:1]([H:138])([H:139])[H:140])([C:52](=[O:53])[N:54]([C@@:55]([C:56]([C:57]([C:58]([N:59]([H:120])[H:121])=[O:60])([H:122])[H:123])([H:124])[H:125])([C:61](=[O:62])[N:63]([C:64]([C:65]([N:66]([C:67]1:[C:68]([H:126]):[C:69]([H:127]):[C:70]([N+:71](=[O:72])[O-:73]):[C:74]([H:128]):[C:75]:1[N+:76](=[O:77])[O-:78])[H:129])([H:130])[H:131])([H:132])[H:133])[H:134])[H:135])[H:136])[H:137])[H:119])=[O:5])([C:7]([C:8]1:[C:9]([H:80]):[C:10]([H:81]):[C:11]([H:82]):[C:12]([H:83]):[C:13]:1[H:84])([H:85])[H:86])[H:118])[H:117])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C1:C([H]):C([H]):C([H]):C([H]):C:1N([H])[H])C([H])([H])C1:C([H]):C([H]):C([H]):C([H]):C:1[H]>>[H][N:14]([C@:6]([C:4]([N:3]([C@@:2]([C:1]([H:138])([H:139])[H:140])([C:52](=[O:53])[N:54]([C@@:55]([C:56]([C:57]([C:58]([N:59]([H:120])[H:121])=[O:60])([H:122])[H:123])([H:124])[H:125])([C:61](=[O:62])[N:63]([C:64]([C:65]([N:66]([C:67]1:[C:68]([H:126]):[C:69]([H:127]):[C:70]([N+:71](=[O:72])[O-:73]):[C:74]([H:128]):[C:75]:1[N+:76](=[O:77])[O-:78])[H:129])([H:130])[H:131])([H:132])[H:133])[H:134])[H:135])[H:136])[H:137])[H:119])=[O:5])([C:7]([C:8]1:[C:9]([H:80]):[C:10]([H:81]):[C:11]([H:82]):[C:12]([H:83]):[C:13]:1[H:84])([H:85])[H:86])[H:118])[H:117]

Derived Operators

EVODEX.1-F512 - Elemental Balance

O	-6
C	-26
N	-5
H	-29

EVODEX.1-M485 - Mass Difference

-507.21197000000006

EVODEX.1-E1330 - Reaction Operator E

[#7:31](-[#6@:23])(-[#6](=[#8])-[#6@]1(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7]-1-[#6](=[#8])-[#6@](-[#6](-[#8]-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6@](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6](-[#7](-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#7](-[H])-[H])-[H])(-[H])-[H])-[H])-[H])-[H])-[H])-[H:137]>>[#7:31](-[#6@:23])(-[H:137])-[H]

EVODEX.1-C649 - Reaction Operator C

[H]-[#8]-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7]1-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@]-1(-[H])-[#6](=[#8])-[#7:17])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:17]

EVODEX.1-N804 - Reaction Operator N

[H]-[#8]-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7]1-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@]-1(-[H])-[#6](=[#8])-[#7:17](-[#6@:9])-[H:123])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:17](-[#6@:9])-[H:123]

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-R6136

[C:1]([C@:2]([N:3]([C:4](=[O:5])[C@:6]([C:7]([C:8]1:[C:9]([H:80]):[C:10]([H:81]):[C:11]([H:82]):[C:12]([H:83]):[C:13]:1[H:84])([H:85])[H:86])([N:14]([C:15](=[O:16])[C@:17]1([H:87])[C:18]([H:88])([H:89])[C:19]([H:90])([H:91])[C:20]([H:92])([H:93])[N:21]1[C:22](=[O:23])[C@:24]([C:25]([O:26][H:94])([H:95])[H:96])([N:27]([C:28](=[O:29])[C@:30]([C:31]([C:32]1:[C:33]([H:97]):[C:34]([H:98]):[C:35]([H:99]):[C:36]([H:100]):[C:37]:1[H:101])([H:102])[H:103])([N:38]([C:39](=[O:40])[C:41]([N:42]([C:43](=[O:44])[C:45]1:[C:46]([H:104]):[C:47]([H:105]):[C:48]([H:106]):[C:49]([H:107]):[C:50]:1[N:51]([H:108])[H:109])[H:110])([H:111])[H:112])[H:113])[H:114])[H:115])[H:116])[H:117])[H:118])[H:119])([C:52](=[O:53])[N:54]([C@@:55]([C:56]([C:57]([C:58]([N:59]([H:120])[H:121])=[O:60])([H:122])[H:123])([H:124])[H:125])([C:61](=[O:62])[N:63]([C:64]([C:65]([N:66]([C:67]1:[C:68]([H:126]):[C:69]([H:127]):[C:70]([N+:71](=[O:72])[O-:73]):[C:74]([H:128]):[C:75]:1[N+:76](=[O:77])[O-:78])[H:129])([H:130])[H:131])([H:132])[H:133])[H:134])[H:135])[H:136])[H:137])([H:138])([H:139])[H:140].[H][O:79][H:141]>>[C:15](=[O:16])([C@:17]1([H:87])[C:18]([H:88])([H:89])[C:19]([H:90])([H:91])[C:20]([H:92])([H:93])[N:21]1[C:22](=[O:23])[C@:24]([C:25]([O:26][H:94])([H:95])[H:96])([N:27]([C:28](=[O:29])[C@:30]([C:31]([C:32]1:[C:33]([H:97]):[C:34]([H:98]):[C:35]([H:99]):[C:36]([H:100]):[C:37]:1[H:101])([H:102])[H:103])([N:38]([C:39](=[O:40])[C:41]([N:42]([C:43](=[O:44])[C:45]1:[C:46]([H:104]):[C:47]([H:105]):[C:48]([H:106]):[C:49]([H:107]):[C:50]:1[N:51]([H:108])[H:109])[H:110])([H:111])[H:112])[H:113])[H:114])[H:115])[H:116])[O:79][H:141].[H][N:14]([C@:6]([C:4]([N:3]([C@@:2]([C:1]([H:138])([H:139])[H:140])([C:52](=[O:53])[N:54]([C@@:55]([C:56]([C:57]([C:58]([N:59]([H:120])[H:121])=[O:60])([H:122])[H:123])([H:124])[H:125])([C:61](=[O:62])[N:63]([C:64]([C:65]([N:66]([C:67]1:[C:68]([H:126]):[C:69]([H:127]):[C:70]([N+:71](=[O:72])[O-:73]):[C:74]([H:128]):[C:75]:1[N+:76](=[O:77])[O-:78])[H:129])([H:130])[H:131])([H:132])[H:133])[H:134])[H:135])[H:136])[H:137])[H:119])=[O:5])([C:7]([C:8]1:[C:9]([H:80]):[C:10]([H:81]):[C:11]([H:82]):[C:12]([H:83]):[C:13]:1[H:84])([H:85])[H:86])[H:118])[H:117]