EVODEX.1-P5373 - 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]([C:63]([N:64]([H:157])[H:158])=[O:65])([H:159])[H:160])([C:66](=[O:67])[N:68]([C@@:69]([C:70]([C:71]1:[C:72]([H:161]):[N:73]:[C:74]([H:162]):[N:75]:1[H:163])([H:164])[H:165])([C:76](=[O:77])[N:78]([C@@:79]([C:80]([C:81]1:[C:82]([H:166]):[N:83]:[C:84]([H:167]):[N:85]:1[H:168])([H:169])[H:170])([C:86](=[O:87])[N:88]([C:89]([C:90](=[O:91])[N:92]([C@@:93]([C:94]([O:95][H:171])([H:172])[H:173])([C:96](=[O:97])[N:98]([C:99]([C:100](=[O:101])[O:102][H:174])([H:175])[H:176])[H:177])[H:178])[H:179])([H:180])[H:181])[H:182])[H:183])[H:184])[H:185])[H:186])[H:187])[H:188])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]([C:63]([N:64]([H:157])[H:158])=[O:65])([H:159])[H:160])([C:66](=[O:67])[N:68]([C@@:69]([C:70]([C:71]1:[C:72]([H:161]):[N:73]:[C:74]([H:162]):[N:75]:1[H:163])([H:164])[H:165])([C:76](=[O:77])[N:78]([C@@:79]([C:80]([C:81]1:[C:82]([H:166]):[N:83]:[C:84]([H:167]):[N:85]:1[H:168])([H:169])[H:170])([C:86](=[O:87])[N:88]([C:89]([C:90](=[O:91])[N:92]([C@@:93]([C:94]([O:95][H:171])([H:172])[H:173])([C:96](=[O:97])[N:98]([C:99]([C:100](=[O:101])[O:102][H:174])([H:175])[H:176])[H:177])[H:178])[H:179])([H:180])[H:181])[H:182])[H:183])[H:184])[H:185])[H:186])[H:187])[H:188]

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-R6123

[C:1]([C:2]([C:3]([H:104])([H:105])[H:106])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@@:9]([N:10]([H:107])[H:108])([C:11]([C:12]([C:13](=[O:14])[O:15][H:109])([H:110])[H:111])([H:112])[H:113])[H:114])[H:115])([C:16](=[O:17])[N:18]([C@:19]([C:20]([C:21]([C:22]([N:23]([C:24](=[N:25][H:116])[N:26]([H:117])[H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([C:27](=[O:28])[N:29]([C@:30]([C:31]([C:32]([C:33]([H:126])([H:127])[H:128])([C:34]([H:129])([H:130])[H:131])[H:132])([H:133])[H:134])([C:35](=[O:36])[N:37]([C@@:38]([C:39]([C:40]1:[C:41]([H:135]):[C:42]([H:136]):[C:43]([O:44][H:137]):[C:45]([H:138]):[C:46]:1[H:139])([H:140])[H:141])([C:47](=[O:48])[N:49]([C@@:50]([C:51]([C:52]([C:53]([N:54]([C:55](=[N:56][H:142])[N:57]([H:143])[H:144])[H:145])([H:146])[H:147])([H:148])[H:149])([H:150])[H:151])([C:58](=[O:59])[N:60]([C@@:61]([C:62]([C:63]([N:64]([H:152])[H:153])=[O:65])([H:154])[H:155])([C:66](=[O:67])[N:68]([C@@:69]([C:70]([C:71]1:[C:72]([H:156]):[N:73]:[C:74]([H:157]):[N:75]:1[H:158])([H:159])[H:160])([C:76](=[O:77])[N:78]([C@@:79]([C:80]([C:81]1:[C:82]([H:161]):[N:83]:[C:84]([H:162]):[N:85]:1[H:163])([H:164])[H:165])([C:86](=[O:87])[N:88]([C:89]([C:90](=[O:91])[N:92]([C@@:93]([C:94]([O:95][H:166])([H:167])[H:168])([C:96](=[O:97])[N:98]([C:99]([C:100](=[O:101])[O:102][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:183])[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][O:103][H:199]>>[C:1]([C:2]([C:3]([H:104])([H:105])[H:106])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@@:9]([N:10]([H:107])[H:108])([C:11]([C:12]([C:13](=[O:14])[O:15][H:109])([H:110])[H:111])([H:112])[H:113])[H:114])[H:115])([C:16](=[O:17])[N:18]([C@:19]([C:20]([C:21]([C:22]([N:23]([C:24](=[N:25][H:116])[N:26]([H:117])[H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([H:124])[H:125])([C:27](=[O:28])[N:29]([C@:30]([C:31]([C:32]([C:33]([H:126])([H:127])[H:128])([C:34]([H:129])([H:130])[H:131])[H:132])([H:133])[H:134])([C:35](=[O:36])[N:37]([C@@:38]([C:39]([C:40]1:[C:41]([H:135]):[C:42]([H:136]):[C:43]([O:44][H:137]):[C:45]([H:138]):[C:46]:1[H:139])([H:140])[H:141])([C:47](=[O:48])[N:49]([C@@:50]([C:51]([C:52]([C:53]([N:54]([C:55](=[N:56][H:142])[N:57]([H:143])[H:144])[H:145])([H:146])[H:147])([H:148])[H:149])([H:150])[H:151])([C:58](=[O:59])[O:103][H:199])[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][N:60]([C@@:61]([C:62]([C:63]([N:64]([H:152])[H:153])=[O:65])([H:154])[H:155])([C:66](=[O:67])[N:68]([C@@:69]([C:70]([C:71]1:[C:72]([H:156]):[N:73]:[C:74]([H:157]):[N:75]:1[H:158])([H:159])[H:160])([C:76](=[O:77])[N:78]([C@@:79]([C:80]([C:81]1:[C:82]([H:161]):[N:83]:[C:84]([H:162]):[N:85]:1[H:163])([H:164])[H:165])([C:86](=[O:87])[N:88]([C:89]([C:90](=[O:91])[N:92]([C@@:93]([C:94]([O:95][H:166])([H:167])[H:168])([C:96](=[O:97])[N:98]([C:99]([C:100](=[O:101])[O:102][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:183]

EVODEX.1-R6122

[C:1]([C:2]([C:3]([H:105])([H:106])[H:107])([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:108])[N:16]([H:109])[H:110])[H:111])([H:112])[H:113])([H:114])[H:115])([H:116])[H:117])([N:17]([C:18](=[O:19])[C@:20]([C:21]([C:22]([C:23]([H:118])([H:119])[H:120])([C:24]([H:121])([H:122])[H:123])[H:124])([H:125])[H:126])([N:25]([C:26](=[O:27])[C@@:28]([N:29]([H:127])[H:128])([C:30]([C:31]([C:32](=[O:33])[O:34][H:129])([H:130])[H:131])([H:132])[H:133])[H:134])[H:135])[H:136])[H:137])[H:138])[H:139])([C:35](=[O:36])[N:37]([C@@:38]([C:39]([C:40]1:[C:41]([H:140]):[C:42]([H:141]):[C:43]([O:44][H:142]):[C:45]([H:143]):[C:46]:1[H:144])([H:145])[H:146])([C:47](=[O:48])[N:49]([C@@:50]([C:51]([C:52]([C:53]([N:54]([C:55](=[N:56][H:147])[N:57]([H:148])[H:149])[H:150])([H:151])[H:152])([H:153])[H:154])([H:155])[H:156])([C:58](=[O:59])[N:60]([C@@:61]([C:62]([C:63]([N:64]([H:157])[H:158])=[O:65])([H:159])[H:160])([C:66](=[O:67])[N:68]([C@@:69]([C:70]([C:71]1:[C:72]([H:161]):[N:73]:[C:74]([H:162]):[N:75]:1[H:163])([H:164])[H:165])([C:76](=[O:77])[N:78]([C@@:79]([C:80]([C:81]1:[C:82]([H:166]):[N:83]:[C:84]([H:167]):[N:85]:1[H:168])([H:169])[H:170])([C:86](=[O:87])[N:88]([C:89]([C:90](=[O:91])[N:92]([C@@:93]([C:94]([O:95][H:171])([H:172])[H:173])([C:96](=[O:97])[N:98]([C:99]([C:100](=[O:101])[O:102][H:174])([H:175])[H:176])[H:177])[H:178])[H:179])([H:180])[H:181])[H:182])[H:183])[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][O:103][H:200].[H][O:104][H:202]>>[C:7](=[O:8])([C@:9]([C:10]([C:11]([C:12]([N:13]([C:14](=[N:15][H:108])[N:16]([H:109])[H:110])[H:111])([H:112])[H:113])([H:114])[H:115])([H:116])[H:117])([N:17]([C:18](=[O:19])[C@:20]([C:21]([C:22]([C:23]([H:118])([H:119])[H:120])([C:24]([H:121])([H:122])[H:123])[H:124])([H:125])[H:126])([N:25]([C:26](=[O:27])[C@@:28]([N:29]([H:127])[H:128])([C:30]([C:31]([C:32](=[O:33])[O:34][H:129])([H:130])[H:131])([H:132])[H:133])[H:134])[H:135])[H:136])[H:137])[H:138])[O:103][H:200].[H][N:6]([C@@:5]([C:4]([C:2]([C:1]([H:197])([H:198])[H:199])([C:3]([H:105])([H:106])[H:107])[H:196])([H:194])[H:195])([C:35](=[O:36])[N:37]([C@@:38]([C:39]([C:40]1:[C:41]([H:140]):[C:42]([H:141]):[C:43]([O:44][H:142]):[C:45]([H:143]):[C:46]:1[H:144])([H:145])[H:146])([C:47](=[O:48])[N:49]([C@@:50]([C:51]([C:52]([C:53]([N:54]([C:55](=[N:56][H:147])[N:57]([H:148])[H:149])[H:150])([H:151])[H:152])([H:153])[H:154])([H:155])[H:156])([C:58](=[O:59])[O:104][H:202])[H:189])[H:190])[H:191])[H:192])[H:193])[H:139].[H][N:60]([C@@:61]([C:62]([C:63]([N:64]([H:157])[H:158])=[O:65])([H:159])[H:160])([C:66](=[O:67])[N:68]([C@@:69]([C:70]([C:71]1:[C:72]([H:161]):[N:73]:[C:74]([H:162]):[N:75]:1[H:163])([H:164])[H:165])([C:76](=[O:77])[N:78]([C@@:79]([C:80]([C:81]1:[C:82]([H:166]):[N:83]:[C:84]([H:167]):[N:85]:1[H:168])([H:169])[H:170])([C:86](=[O:87])[N:88]([C:89]([C:90](=[O:91])[N:92]([C@@:93]([C:94]([O:95][H:171])([H:172])[H:173])([C:96](=[O:97])[N:98]([C:99]([C:100](=[O:101])[O:102][H:174])([H:175])[H:176])[H:177])[H:178])[H:179])([H:180])[H:181])[H:182])[H:183])[H:184])[H:185])[H:186])[H:187])[H:188]