EVODEX.1-P5087 - 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:34]([C:35]([C:36](=[O:37])[N:38]([C@:39]([C:40](=[O:41])[N:42]([C:43]([C:44](=[O:45])[N:46]([C@@:47]([C:48]([C:49]([C:50]([N:51]([H:92])[H:93])=[O:52])([H:94])[H:95])([H:96])[H:97])([C:53](=[O:54])[N:55]([C:56]([C:57]([N:58]([C:59]1:[C:60]([H:98]):[C:61]([H:99]):[C:62]([N+:63](=[O:64])[O-:65]):[C:66]([H:100]):[C:67]:1[N+:68](=[O:69])[O-:70])[H:101])([H:102])[H:103])([H:104])[H:105])[H:106])[H:107])[H:108])([H:109])[H:110])[H:111])([C@@:71]([C:72]([H:112])([H:113])[H:114])([O:73][H:115])[H:116])[H:117])[H:118])([H:119])[H:120])[H:121])N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C1:C([H]):C([H]):C([H]):C([H]):C:1N([H])[H])C([H])([H])[H]>>[H][N:34]([C:35]([C:36](=[O:37])[N:38]([C@:39]([C:40](=[O:41])[N:42]([C:43]([C:44](=[O:45])[N:46]([C@@:47]([C:48]([C:49]([C:50]([N:51]([H:92])[H:93])=[O:52])([H:94])[H:95])([H:96])[H:97])([C:53](=[O:54])[N:55]([C:56]([C:57]([N:58]([C:59]1:[C:60]([H:98]):[C:61]([H:99]):[C:62]([N+:63](=[O:64])[O-:65]):[C:66]([H:100]):[C:67]:1[N+:68](=[O:69])[O-:70])[H:101])([H:102])[H:103])([H:104])[H:105])[H:106])[H:107])[H:108])([H:109])[H:110])[H:111])([C@@:71]([C:72]([H:112])([H:113])[H:114])([O:73][H:115])[H:116])[H:117])[H:118])([H:119])[H:120])[H:121]

Derived Operators

EVODEX.1-F519 - Elemental Balance

O	-5
C	-20
N	-8
H	-28

EVODEX.1-M492 - Mass Difference

-460.21854

EVODEX.1-E1337 - Reaction Operator E

[#6:6]-[#7:7](-[#6](=[#8])-[#6@](-[#6](-[#6](-[#6](-[#7](-[#6](=[#7]-[H])-[#7](-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6](-[#7](-[#6](=[#8])-[#6](-[#7](-[#6](=[#8])-[#6@](-[#6](-[H])(-[H])-[H])(-[#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])-[H])-[H])-[H:108]>>[#6:6]-[#7:7](-[H:108])-[H]

EVODEX.1-C637 - Reaction Operator C

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

EVODEX.1-N792 - Reaction Operator N

[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:7](-[#6:6])-[H:107])-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#7](-[H])-[H])-[#6](-[H])(-[H])-[H]>>[H]-[#7:7](-[#6:6])-[H:107]

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-R5859

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