EVODEX.1-P5086 - Partial Reaction

SMIRKS

[H][N:35]([C:36]([C:37](=[O:38])[N:39]([C@@:40]([C:41]([C:42]([C:43]([N:44]([H:107])[H:108])=[O:45])([H:109])[H:110])([H:111])[H:112])([C:46](=[O:47])[N:48]([C:49]([C:50](=[O:51])[N:52]([C@@:53]([C:54]([C:55]([C:56]([N:57]([H:113])[H:114])=[O:58])([H:115])[H:116])([H:117])[H:118])([C:59](=[O:60])[N:61]([C:62]([C:63]([N:64]([C:65]1:[C:66]([H:119]):[C:67]([H:120]):[C:68]([N+:69](=[O:70])[O-:71]):[C:72]([H:121]):[C:73]:1[N+:74](=[O:75])[O-:76])[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:134])([H:135])[H:136])[H:137]>>[H]N=C(N([H])[H])N([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)[N:35]([C:36]([C:37](=[O:38])[N:39]([C@@:40]([C:41]([C:42]([C:43]([N:44]([H:107])[H:108])=[O:45])([H:109])[H:110])([H:111])[H:112])([C:46](=[O:47])[N:48]([C:49]([C:50](=[O:51])[N:52]([C@@:53]([C:54]([C:55]([C:56]([N:57]([H:113])[H:114])=[O:58])([H:115])[H:116])([H:117])[H:118])([C:59](=[O:60])[N:61]([C:62]([C:63]([N:64]([C:65]1:[C:66]([H:119]):[C:67]([H:120]):[C:68]([N+:69](=[O:70])[O-:71]):[C:72]([H:121]):[C:73]:1[N+:74](=[O:75])[O-:76])[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:134])([H:135])[H:136])[H:137])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]

Derived Operators

EVODEX.1-F520 - Elemental Balance

O	5
C	20
N	8
H	28

EVODEX.1-M493 - Mass Difference

460.21854

EVODEX.1-E1338 - Reaction Operator E

[#7:35](-[#6:36])(-[H:141])-[H]>>[#6](-[#6@](-[#7](-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#7](-[H])-[H])-[H])(-[#6](=[#8])-[#7](-[#6](-[#6](=[#8])-[#7](-[#6](-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#6](-[#6](-[#7](-[#6](=[#7]-[H])-[#7](-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#7:35](-[#6:36])-[H:141])-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])(-[H])-[H]

EVODEX.1-C636 - Reaction Operator C

[H]-[#7:35]>>[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:35])-[#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]

EVODEX.1-N791 - Reaction Operator N

[H]-[#7:35](-[#6:36])-[H:137]>>[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:35](-[#6:36])-[H:137])-[#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]

EVODEX.1-Em4 - Reaction Operator Em

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

EVODEX.1-Cm5 - Reaction Operator Cm

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

EVODEX.1-Nm4 - Reaction Operator Nm

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

Source Full Reactions

EVODEX.1-R5858

[C:1]([C@:2]([N:3]([C:4](=[O:5])[C:6]1:[C:7]([H:77]):[C:8]([H:78]):[C:9]([H:79]):[C:10]([H:80]):[C:11]:1[N:12]([H:81])[H:82])[H:83])([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:84])[N:31]([H:85])[H:86])[H:87])([H:88])[H:89])([H:90])[H:91])([H:92])[H:93])([C:32](=[O:33])[O:34][H:94])[H:95])[H:96])([H:97])[H:98])[H:99])([H:100])[H:101])[H:102])[H:103])([H:104])([H:105])[H:106].[H][N:35]([C:36]([C:37](=[O:38])[N:39]([C@@:40]([C:41]([C:42]([C:43]([N:44]([H:107])[H:108])=[O:45])([H:109])[H:110])([H:111])[H:112])([C:46](=[O:47])[N:48]([C:49]([C:50](=[O:51])[N:52]([C@@:53]([C:54]([C:55]([C:56]([N:57]([H:113])[H:114])=[O:58])([H:115])[H:116])([H:117])[H:118])([C:59](=[O:60])[N:61]([C:62]([C:63]([N:64]([C:65]1:[C:66]([H:119]):[C:67]([H:120]):[C:68]([N+:69](=[O:70])[O-:71]):[C:72]([H:121]):[C:73]:1[N+:74](=[O:75])[O-:76])[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:134])([H:135])[H:136])[H:137]>>[C:1]([C@:2]([N:3]([C:4](=[O:5])[C:6]1:[C:7]([H:77]):[C:8]([H:78]):[C:9]([H:79]):[C:10]([H:80]):[C:11]:1[N:12]([H:81])[H:82])[H:83])([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:84])[N:31]([H:85])[H:86])[H:87])([H:88])[H:89])([H:90])[H:91])([H:92])[H:93])([C:32](=[O:33])[N:35]([C:36]([C:37](=[O:38])[N:39]([C@@:40]([C:41]([C:42]([C:43]([N:44]([H:107])[H:108])=[O:45])([H:109])[H:110])([H:111])[H:112])([C:46](=[O:47])[N:48]([C:49]([C:50](=[O:51])[N:52]([C@@:53]([C:54]([C:55]([C:56]([N:57]([H:113])[H:114])=[O:58])([H:115])[H:116])([H:117])[H:118])([C:59](=[O:60])[N:61]([C:62]([C:63]([N:64]([C:65]1:[C:66]([H:119]):[C:67]([H:120]):[C:68]([N+:69](=[O:70])[O-:71]):[C:72]([H:121]):[C:73]:1[N+:74](=[O:75])[O-:76])[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:134])([H:135])[H:136])[H:137])[H:95])[H:96])([H:97])[H:98])[H:99])([H:100])[H:101])[H:102])[H:103])([H:104])([H:105])[H:106].[H][O:34][H:94]