EVODEX.1-P5370 - 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([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)[N:60]([C@:61]([C:62](=[O:63])[N:64]([C@@:65]([C:66]([C:67]1:[C:68]([H:155]):[N:69]:[C:70]([H:156]):[N:71]:1[H:157])([H:158])[H:159])([C:72](=[O:73])[N:74]([C@@:75]([C:76]([C:77]1:[C:78]([H:160]):[N:79]:[C:80]([H:161]):[N:81]:1[H:162])([H:163])[H:164])([C:82](=[O:83])[N:84]([C:85]([C:86](=[O:87])[N:88]([C@@:89]([C:90]([O:91][H:165])([H:166])[H:167])([C:92](=[O:93])[N:94]([C:95]([C:96](=[O:97])[O:98][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])([C:99]([C:100]([H:181])([H:182])[H:183])([C:101]([H:184])([H:185])[H:186])[H:187])[H:188])[H:189])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C1:C([H]):C([H]):C(O[H]):C([H]):C:1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]>>[H][N:60]([C@:61]([C:62](=[O:63])[N:64]([C@@:65]([C:66]([C:67]1:[C:68]([H:155]):[N:69]:[C:70]([H:156]):[N:71]:1[H:157])([H:158])[H:159])([C:72](=[O:73])[N:74]([C@@:75]([C:76]([C:77]1:[C:78]([H:160]):[N:79]:[C:80]([H:161]):[N:81]:1[H:162])([H:163])[H:164])([C:82](=[O:83])[N:84]([C:85]([C:86](=[O:87])[N:88]([C@@:89]([C:90]([O:91][H:165])([H:166])[H:167])([C:92](=[O:93])[N:94]([C:95]([C:96](=[O:97])[O:98][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])([C:99]([C:100]([H:181])([H:182])[H:183])([C:101]([H:184])([H:185])[H:186])[H:187])[H:188])[H:189]

Derived Operators

EVODEX.1-F493 - Elemental Balance

O	-9
C	-38
N	-12
H	-62

EVODEX.1-M467 - Mass Difference

-830.4767599999999

EVODEX.1-E1312 - Reaction Operator E

[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[#6@](-[#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@](-[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6@@](-[#7](-[H])-[H])(-[#6](-[#6](-[#6](=[#8])-[#8]-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])-[H])-[H])-[H])-[H])(-[#6](=[#8])-[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[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])-[#7:60](-[#6@@:61])-[H:198])-[H])-[H])-[H])-[H])-[H])(-[H])-[H])-[H])(-[H])(-[H])-[H]>>[#7:60](-[#6@@:61])(-[H:198])-[H]

EVODEX.1-C669 - 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](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:60])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#7]-[H])-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#8]-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]>>[H]-[#7:60]

EVODEX.1-N826 - 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](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7](-[H])-[#6@](-[H])(-[#6](=[#8])-[#7:60](-[#6@@:61])-[H:190])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#7]-[H])-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#8]-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]>>[H]-[#7:60](-[#6@@:61])-[H:190]

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-R6120

[C:1]([C:2]([C:3]([H:103])([H:104])[H:105])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]([C:12]([N:13]([C:14](=[N:15][H:106])[N:16]([H:107])[H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])([N:17]([C:18](=[O:19])[C@:20]([C:21]([C:22]([C:23]([H:116])([H:117])[H:118])([C:24]([H:119])([H:120])[H:121])[H:122])([H:123])[H:124])([N:25]([C:26](=[O:27])[C@@:28]([N:29]([H:125])[H:126])([C:30]([C:31]([C:32](=[O:33])[O:34][H:127])([H:128])[H:129])([H:130])[H:131])[H:132])[H:133])[H:134])[H:135])[H:136])[H:137])([C:35](=[O:36])[N:37]([C@@:38]([C:39]([C:40]1:[C:41]([H:138]):[C:42]([H:139]):[C:43]([O:44][H:140]):[C:45]([H:141]):[C:46]:1[H:142])([H:143])[H:144])([C:47](=[O:48])[N:49]([C@@:50]([C:51]([C:52]([C:53]([N:54]([C:55](=[N:56][H:145])[N:57]([H:146])[H:147])[H:148])([H:149])[H:150])([H:151])[H:152])([H:153])[H:154])([C:58](=[O:59])[N:60]([C@:61]([C:62](=[O:63])[N:64]([C@@:65]([C:66]([C:67]1:[C:68]([H:155]):[N:69]:[C:70]([H:156]):[N:71]:1[H:157])([H:158])[H:159])([C:72](=[O:73])[N:74]([C@@:75]([C:76]([C:77]1:[C:78]([H:160]):[N:79]:[C:80]([H:161]):[N:81]:1[H:162])([H:163])[H:164])([C:82](=[O:83])[N:84]([C:85]([C:86](=[O:87])[N:88]([C@@:89]([C:90]([O:91][H:165])([H:166])[H:167])([C:92](=[O:93])[N:94]([C:95]([C:96](=[O:97])[O:98][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])([C:99]([C:100]([H:181])([H:182])[H:183])([C:101]([H:184])([H:185])[H:186])[H:187])[H:188])[H:189])[H:190])[H:191])[H:192])[H:193])[H:194])([H:195])[H:196])[H:197])([H:198])([H:199])[H:200].[H][O:102][H:201]>>[C:1]([C:2]([C:3]([H:103])([H:104])[H:105])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]([C:12]([N:13]([C:14](=[N:15][H:106])[N:16]([H:107])[H:108])[H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])([N:17]([C:18](=[O:19])[C@:20]([C:21]([C:22]([C:23]([H:116])([H:117])[H:118])([C:24]([H:119])([H:120])[H:121])[H:122])([H:123])[H:124])([N:25]([C:26](=[O:27])[C@@:28]([N:29]([H:125])[H:126])([C:30]([C:31]([C:32](=[O:33])[O:34][H:127])([H:128])[H:129])([H:130])[H:131])[H:132])[H:133])[H:134])[H:135])[H:136])[H:137])([C:35](=[O:36])[N:37]([C@@:38]([C:39]([C:40]1:[C:41]([H:138]):[C:42]([H:139]):[C:43]([O:44][H:140]):[C:45]([H:141]):[C:46]:1[H:142])([H:143])[H:144])([C:47](=[O:48])[N:49]([C@@:50]([C:51]([C:52]([C:53]([N:54]([C:55](=[N:56][H:145])[N:57]([H:146])[H:147])[H:148])([H:149])[H:150])([H:151])[H:152])([H:153])[H:154])([C:58](=[O:59])[O:102][H:201])[H:190])[H:191])[H:192])[H:193])[H:194])([H:195])[H:196])[H:197])([H:198])([H:199])[H:200].[H][N:60]([C@:61]([C:62](=[O:63])[N:64]([C@@:65]([C:66]([C:67]1:[C:68]([H:155]):[N:69]:[C:70]([H:156]):[N:71]:1[H:157])([H:158])[H:159])([C:72](=[O:73])[N:74]([C@@:75]([C:76]([C:77]1:[C:78]([H:160]):[N:79]:[C:80]([H:161]):[N:81]:1[H:162])([H:163])[H:164])([C:82](=[O:83])[N:84]([C:85]([C:86](=[O:87])[N:88]([C@@:89]([C:90]([O:91][H:165])([H:166])[H:167])([C:92](=[O:93])[N:94]([C:95]([C:96](=[O:97])[O:98][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])([C:99]([C:100]([H:181])([H:182])[H:183])([C:101]([H:184])([H:185])[H:186])[H:187])[H:188])[H:189]