EVODEX.1-P5109 - Partial Reaction

SMIRKS

[H]N=C(N([H])[H])N([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)[N:29]([C@:27]([C:25]([N:24]([C@:19]([C:17]([N:16]([C@:9]([C:7]([N:6]([C@@:5]([C@:3]([C:2]([C:1]([H:133])([H:134])[H:135])([H:131])[H:132])([C:4]([H:66])([H:67])[H:68])[H:130])([C:62](=[O:63])[O:64][H:128])[H:129])[H:127])=[O:8])([C:10]([C:11]1:[C:12]([H:69]):[N:13]:[C:14]([H:70]):[N:15]:1[H:71])([H:72])[H:73])[H:126])[H:125])=[O:18])([C:20]([C:21]([C:22]([H:74])([H:75])[H:76])([C:23]([H:77])([H:78])[H:79])[H:80])([H:81])[H:82])[H:124])[H:123])=[O:26])([C:28]([H:83])([H:84])[H:85])[H:122])[H:121])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H]>>[H][N:29]([C@:27]([C:25]([N:24]([C@:19]([C:17]([N:16]([C@:9]([C:7]([N:6]([C@@:5]([C@:3]([C:2]([C:1]([H:133])([H:134])[H:135])([H:131])[H:132])([C:4]([H:66])([H:67])[H:68])[H:130])([C:62](=[O:63])[O:64][H:128])[H:129])[H:127])=[O:8])([C:10]([C:11]1:[C:12]([H:69]):[N:13]:[C:14]([H:70]):[N:15]:1[H:71])([H:72])[H:73])[H:126])[H:125])=[O:18])([C:20]([C:21]([C:22]([H:74])([H:75])[H:76])([C:23]([H:77])([H:78])[H:79])[H:80])([H:81])[H:82])[H:124])[H:123])=[O:26])([C:28]([H:83])([H:84])[H:85])[H:122])[H:121]

Derived Operators

EVODEX.1-F380 - Elemental Balance

O	-5
C	-19
N	-8
H	-34

EVODEX.1-M380 - Mass Difference

-454.2655199999999

EVODEX.1-E1174 - Reaction Operator E

[#7:28](-[#6@:26])(-[#6](=[#8])-[#6@](-[#6](-[#6](-[#6](-[#7](-[#6](=[#7]-[H])-[#7](-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6@](-[#6](-[#6](-[#6](-[#7](-[H])-[H])=[#8])(-[H])-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6@](-[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6](-[#7](-[H])-[H])(-[H])-[H])-[H])-[H])-[H])-[H])-[H])-[H])-[H:117]>>[#7:28](-[#6@:26])(-[H:117])-[H]

EVODEX.1-C640 - Reaction Operator C

[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:30])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[H]>>[H]-[#7:30]

EVODEX.1-N795 - Reaction Operator N

[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:30](-[#6@:28])-[H:124])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[H]>>[H]-[#7:30](-[#6@:28])-[H:124]

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-R5880

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