EVODEX.1-P5426 - 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([H])[C@]([H])(C(=O)[N:6]([C@@:5]([C:4]([C:2]([C:1]([H:179])([H:180])[H:181])([C:3]([H:95])([H:96])[H:97])[H:178])([H:176])[H:177])([C:63](=[O:64])[N:65]([C:66]([C:67](=[O:68])[N:69]([C@@:70]([C:71]([C:72]([C:73]([N:74]([H:155])[H:156])=[O:75])([H:157])[H:158])([H:159])[H:160])([C:76](=[O:77])[N:78]([C:79]([C:80]([N:81]([C:82]1:[C:83]([H:161]):[C:84]([H:162]):[C:85]([N+:86](=[O:87])[O-:88]):[C:89]([H:163]):[C:90]:1[N+:91](=[O:92])[O-:93])[H:164])([H:165])[H:166])([H:167])[H:168])[H:169])[H:170])[H:171])([H:172])[H:173])[H:174])[H:175])[H:154])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([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])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]>>[H][N:6]([C@@:5]([C:4]([C:2]([C:1]([H:179])([H:180])[H:181])([C:3]([H:95])([H:96])[H:97])[H:178])([H:176])[H:177])([C:63](=[O:64])[N:65]([C:66]([C:67](=[O:68])[N:69]([C@@:70]([C:71]([C:72]([C:73]([N:74]([H:155])[H:156])=[O:75])([H:157])[H:158])([H:159])[H:160])([C:76](=[O:77])[N:78]([C:79]([C:80]([N:81]([C:82]1:[C:83]([H:161]):[C:84]([H:162]):[C:85]([N+:86](=[O:87])[O-:88]):[C:89]([H:163]):[C:90]:1[N+:91](=[O:92])[O-:93])[H:164])([H:165])[H:166])([H:167])[H:168])[H:169])[H:170])[H:171])([H:172])[H:173])[H:174])[H:175])[H:154]

Derived Operators

EVODEX.1-F540 - Elemental Balance

O	-7
C	-38
N	-11
H	-55

EVODEX.1-M512 - Mass Difference

-777.42905

EVODEX.1-E1359 - Reaction Operator E

[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[#6@](-[#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](-[#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])(-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#6](-[#6](-[#7](-[#6](=[#7]-[H])-[#7](-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#6](-[#6](-[#6](-[#7](-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#7:57](-[#6@@:58])-[H:175])-[H])-[H])-[H])-[H])-[H])(-[H])-[H])-[H])(-[H])(-[H])-[H]>>[#7:57](-[#6@@:58])(-[H:175])-[H]

EVODEX.1-C676 - 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](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:57])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[H])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[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])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]>>[H]-[#7:57]

EVODEX.1-N833 - 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](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:57](-[#6@@:58])-[H:162])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[H])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[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])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]>>[H]-[#7:57](-[#6@@:58])-[H:162]

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-R6177

[C:1]([C:2]([C:3]([H:95])([H:96])[H:97])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]([C:12]([C:13]([N:14]([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])([H:104])[H:105])([H:106])[H:107])([N:15]([C:16](=[O:17])[C@:18]([C:19]([C:20]([C:21]([N:22]([C:23](=[N:24][H:108])[N:25]([H:109])[H:110])[H:111])([H:112])[H:113])([H:114])[H:115])([H:116])[H:117])([N:26]([C:27](=[O:28])[C@:29]([C:30]([C:31]([C:32]([H:118])([H:119])[H:120])([C:33]([H:121])([H:122])[H:123])[H:124])([H:125])[H:126])([N:34]([C:35](=[O:36])[C@:37]([C:38]([C:39]1:[C:40]([H:127]):[C:41]([H:128]):[C:42]([H:129]):[C:43]([H:130]):[C:44]:1[H:131])([H:132])[H:133])([N:45]([C:46](=[O:47])[C:48]([N:49]([C:50](=[O:51])[C:52]([N:53]([C:54](=[O:55])[C:56]1:[C:57]([H:134]):[C:58]([H:135]):[C:59]([H:136]):[C:60]([H:137]):[C:61]:1[N:62]([H:138])[H:139])[H:140])([H:141])[H:142])[H:143])([H:144])[H:145])[H:146])[H:147])[H:148])[H:149])[H:150])[H:151])[H:152])[H:153])[H:154])([C:63](=[O:64])[N:65]([C:66]([C:67](=[O:68])[N:69]([C@@:70]([C:71]([C:72]([C:73]([N:74]([H:155])[H:156])=[O:75])([H:157])[H:158])([H:159])[H:160])([C:76](=[O:77])[N:78]([C:79]([C:80]([N:81]([C:82]1:[C:83]([H:161]):[C:84]([H:162]):[C:85]([N+:86](=[O:87])[O-:88]):[C:89]([H:163]):[C:90]:1[N+:91](=[O:92])[O-:93])[H:164])([H:165])[H:166])([H:167])[H:168])[H:169])[H:170])[H:171])([H:172])[H:173])[H:174])[H:175])([H:176])[H:177])[H:178])([H:179])([H:180])[H:181].[H][O:94][H:182]>>[C:7](=[O:8])([C@:9]([C:10]([C:11]([C:12]([C:13]([N:14]([H:98])[H:99])([H:100])[H:101])([H:102])[H:103])([H:104])[H:105])([H:106])[H:107])([N:15]([C:16](=[O:17])[C@:18]([C:19]([C:20]([C:21]([N:22]([C:23](=[N:24][H:108])[N:25]([H:109])[H:110])[H:111])([H:112])[H:113])([H:114])[H:115])([H:116])[H:117])([N:26]([C:27](=[O:28])[C@:29]([C:30]([C:31]([C:32]([H:118])([H:119])[H:120])([C:33]([H:121])([H:122])[H:123])[H:124])([H:125])[H:126])([N:34]([C:35](=[O:36])[C@:37]([C:38]([C:39]1:[C:40]([H:127]):[C:41]([H:128]):[C:42]([H:129]):[C:43]([H:130]):[C:44]:1[H:131])([H:132])[H:133])([N:45]([C:46](=[O:47])[C:48]([N:49]([C:50](=[O:51])[C:52]([N:53]([C:54](=[O:55])[C:56]1:[C:57]([H:134]):[C:58]([H:135]):[C:59]([H:136]):[C:60]([H:137]):[C:61]:1[N:62]([H:138])[H:139])[H:140])([H:141])[H:142])[H:143])([H:144])[H:145])[H:146])[H:147])[H:148])[H:149])[H:150])[H:151])[H:152])[H:153])[O:94][H:182].[H][N:6]([C@@:5]([C:4]([C:2]([C:1]([H:179])([H:180])[H:181])([C:3]([H:95])([H:96])[H:97])[H:178])([H:176])[H:177])([C:63](=[O:64])[N:65]([C:66]([C:67](=[O:68])[N:69]([C@@:70]([C:71]([C:72]([C:73]([N:74]([H:155])[H:156])=[O:75])([H:157])[H:158])([H:159])[H:160])([C:76](=[O:77])[N:78]([C:79]([C:80]([N:81]([C:82]1:[C:83]([H:161]):[C:84]([H:162]):[C:85]([N+:86](=[O:87])[O-:88]):[C:89]([H:163]):[C:90]:1[N+:91](=[O:92])[O-:93])[H:164])([H:165])[H:166])([H:167])[H:168])[H:169])[H:170])[H:171])([H:172])[H:173])[H:174])[H:175])[H:154]