EVODEX.1-P5084 - 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]([C:41]([N:42]([H:93])[H:94])=[O:43])([H:95])[H:96])([C:44](=[O:45])[N:46]([C:47]([C:48](=[O:49])[N:50]([C@@:51]([C:52]([C:53]([C:54]([N:55]([H:97])[H:98])=[O:56])([H:99])[H:100])([H:101])[H:102])([C:57](=[O:58])[N:59]([C:60]([C:61]([N:62]([C:63]1:[C:64]([H:103]):[C:65]([H:104]):[C:66]([N+:67](=[O:68])[O-:69]):[C:70]([H:105]):[C:71]:1[N+:72](=[O:73])[O-:74])[H:106])([H:107])[H:108])([H:109])[H:110])[H:111])[H:112])[H:113])([H:114])[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]([C:41]([N:42]([H:93])[H:94])=[O:43])([H:95])[H:96])([C:44](=[O:45])[N:46]([C:47]([C:48](=[O:49])[N:50]([C@@:51]([C:52]([C:53]([C:54]([N:55]([H:97])[H:98])=[O:56])([H:99])[H:100])([H:101])[H:102])([C:57](=[O:58])[N:59]([C:60]([C:61]([N:62]([C:63]1:[C:64]([H:103]):[C:65]([H:104]):[C:66]([N+:67](=[O:68])[O-:69]):[C:70]([H:105]):[C:71]:1[N+:72](=[O:73])[O-:74])[H:106])([H:107])[H:108])([H:109])[H:110])[H:111])[H:112])[H:113])([H:114])[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-R5857

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