EVODEX.1-P5423 - 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:57]([C@@:58]([C:59]([C:60]1:[C:61]([H:143]):[C:62]([H:144]):[C:63]([H:145]):[C:64]([H:146]):[C:65]:1[H:147])([H:148])[H:149])([C:66](=[O:67])[N:68]([C:69]([C:70](=[O:71])[N:72]([C@@:73]([C:74]([C:75]([C:76]([N:77]([H:150])[H:151])=[O:78])([H:152])[H:153])([H:154])[H:155])([C:79](=[O:80])[N:81]([C:82]([C:83]([N:84]([C:85]1:[C:86]([H:156]):[C:87]([H:157]):[C:88]([N+:89](=[O:90])[O-:91]):[C:92]([H:158]):[C:93]:1[N+:94](=[O:95])[O-:96])[H:159])([H:160])[H:161])([H:162])[H:163])[H:164])[H:165])[H:166])([H:167])[H:168])[H:169])[H:170])[H:171])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:57]([C@@:58]([C:59]([C:60]1:[C:61]([H:143]):[C:62]([H:144]):[C:63]([H:145]):[C:64]([H:146]):[C:65]:1[H:147])([H:148])[H:149])([C:66](=[O:67])[N:68]([C:69]([C:70](=[O:71])[N:72]([C@@:73]([C:74]([C:75]([C:76]([N:77]([H:150])[H:151])=[O:78])([H:152])[H:153])([H:154])[H:155])([C:79](=[O:80])[N:81]([C:82]([C:83]([N:84]([C:85]1:[C:86]([H:156]):[C:87]([H:157]):[C:88]([N+:89](=[O:90])[O-:91]):[C:92]([H:158]):[C:93]:1[N+:94](=[O:95])[O-:96])[H:159])([H:160])[H:161])([H:162])[H:163])[H:164])[H:165])[H:166])([H:167])[H:168])[H:169])[H:170])[H:171]

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-R6174

[C:1]([C:2]([C:3]([H:98])([H:99])[H:100])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]1:[C:12]([H:101]):[C:13]([H:102]):[C:14]([H:103]):[C:15]([H:104]):[C:16]:1[H:105])([H:106])[H:107])([N:17]([C:18](=[O:19])[C:20]([N:21]([C:22](=[O:23])[C:24]([N:25]([C:26](=[O:27])[C:28]1:[C:29]([H:108]):[C:30]([H:109]):[C:31]([H:110]):[C:32]([H:111]):[C:33]:1[N:34]([H:112])[H:113])[H:114])([H:115])[H:116])[H:117])([H:118])[H:119])[H:120])[H:121])[H:122])([C:35](=[O:36])[N:37]([C@@:38]([C:39]([C:40]([C:41]([N:42]([C:43](=[N:44][H:123])[N:45]([H:124])[H:125])[H:126])([H:127])[H:128])([H:129])[H:130])([H:131])[H:132])([C:46](=[O:47])[N:48]([C@@:49]([C:50]([C:51]([C:52]([C:53]([N:54]([H:133])[H:134])([H:135])[H:136])([H:137])[H:138])([H:139])[H:140])([H:141])[H:142])([C:55](=[O:56])[N:57]([C@@:58]([C:59]([C:60]1:[C:61]([H:143]):[C:62]([H:144]):[C:63]([H:145]):[C:64]([H:146]):[C:65]:1[H:147])([H:148])[H:149])([C:66](=[O:67])[N:68]([C:69]([C:70](=[O:71])[N:72]([C@@:73]([C:74]([C:75]([C:76]([N:77]([H:150])[H:151])=[O:78])([H:152])[H:153])([H:154])[H:155])([C:79](=[O:80])[N:81]([C:82]([C:83]([N:84]([C:85]1:[C:86]([H:156]):[C:87]([H:157]):[C:88]([N+:89](=[O:90])[O-:91]):[C:92]([H:158]):[C:93]:1[N+:94](=[O:95])[O-:96])[H:159])([H:160])[H:161])([H:162])[H:163])[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:182].[H][O:97][H:183]>>[C:1]([C:2]([C:3]([H:98])([H:99])[H:100])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]1:[C:12]([H:101]):[C:13]([H:102]):[C:14]([H:103]):[C:15]([H:104]):[C:16]:1[H:105])([H:106])[H:107])([N:17]([C:18](=[O:19])[C:20]([N:21]([C:22](=[O:23])[C:24]([N:25]([C:26](=[O:27])[C:28]1:[C:29]([H:108]):[C:30]([H:109]):[C:31]([H:110]):[C:32]([H:111]):[C:33]:1[N:34]([H:112])[H:113])[H:114])([H:115])[H:116])[H:117])([H:118])[H:119])[H:120])[H:121])[H:122])([C:35](=[O:36])[N:37]([C@@:38]([C:39]([C:40]([C:41]([N:42]([C:43](=[N:44][H:123])[N:45]([H:124])[H:125])[H:126])([H:127])[H:128])([H:129])[H:130])([H:131])[H:132])([C:46](=[O:47])[N:48]([C@@:49]([C:50]([C:51]([C:52]([C:53]([N:54]([H:133])[H:134])([H:135])[H:136])([H:137])[H:138])([H:139])[H:140])([H:141])[H:142])([C:55](=[O:56])[O:97][H:183])[H:172])[H:173])[H:174])[H:175])[H:176])([H:177])[H:178])[H:179])([H:180])([H:181])[H:182].[H][N:57]([C@@:58]([C:59]([C:60]1:[C:61]([H:143]):[C:62]([H:144]):[C:63]([H:145]):[C:64]([H:146]):[C:65]:1[H:147])([H:148])[H:149])([C:66](=[O:67])[N:68]([C:69]([C:70](=[O:71])[N:72]([C@@:73]([C:74]([C:75]([C:76]([N:77]([H:150])[H:151])=[O:78])([H:152])[H:153])([H:154])[H:155])([C:79](=[O:80])[N:81]([C:82]([C:83]([N:84]([C:85]1:[C:86]([H:156]):[C:87]([H:157]):[C:88]([N+:89](=[O:90])[O-:91]):[C:92]([H:158]):[C:93]:1[N+:94](=[O:95])[O-:96])[H:159])([H:160])[H:161])([H:162])[H:163])[H:164])[H:165])[H:166])([H:167])[H:168])[H:169])[H:170])[H:171]