EVODEX.1-P5003 - 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:29]([C@:26]([C:24]([N:23]([C@:20]([C:18]([N:17]([C@:9]([C:7]([N:6]([C@@:5]([C@:3]([C:2]([C:1]([H:215])([H:216])[H:217])([H:213])[H:214])([C:4]([H:117])([H:118])[H:119])[H:212])([C:89](=[O:90])[N:91]([C@@:92]([C:93]([C:94]([C:95]([N:96]([H:194])[H:195])=[O:97])([H:196])[H:197])([H:198])[H:199])([C:98](=[O:99])[N:100]([C:101]([C:102]([N:103]([C:104]1:[C:105]([H:200]):[C:106]([H:201]):[C:107]([N+:108](=[O:109])[O-:110]):[C:111]([H:202]):[C:112]:1[N+:113](=[O:114])[O-:115])[H:203])([H:204])[H:205])([H:206])[H:207])[H:208])[H:209])[H:210])[H:211])[H:193])=[O:8])([C:10]([C:11]([C:12]([N:13]([C:14](=[N:15][H:120])[N:16]([H:121])[H:122])[H:123])([H:124])[H:125])([H:126])[H:127])([H:128])[H:129])[H:192])[H:191])=[O:19])([C:21]([O:22][H:130])([H:131])[H:132])[H:190])[H:189])=[O:25])([C:27]([O:28][H:133])([H:134])[H:135])[H:188])[H:187])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C2:C([H]):C([H]):C([H]):C([H]):C:2N([H])[H])C([H])([H])C2:C([H]):C([H]):C([H]):C([H]):C:2[H])C([H])([H])O[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C1:C([H]):C([H]):C([H]):C([H]):C:1[H]>>[H][N:29]([C@:26]([C:24]([N:23]([C@:20]([C:18]([N:17]([C@:9]([C:7]([N:6]([C@@:5]([C@:3]([C:2]([C:1]([H:215])([H:216])[H:217])([H:213])[H:214])([C:4]([H:117])([H:118])[H:119])[H:212])([C:89](=[O:90])[N:91]([C@@:92]([C:93]([C:94]([C:95]([N:96]([H:194])[H:195])=[O:97])([H:196])[H:197])([H:198])[H:199])([C:98](=[O:99])[N:100]([C:101]([C:102]([N:103]([C:104]1:[C:105]([H:200]):[C:106]([H:201]):[C:107]([N+:108](=[O:109])[O-:110]):[C:111]([H:202]):[C:112]:1[N+:113](=[O:114])[O-:115])[H:203])([H:204])[H:205])([H:206])[H:207])[H:208])[H:209])[H:210])[H:211])[H:193])=[O:8])([C:10]([C:11]([C:12]([N:13]([C:14](=[N:15][H:120])[N:16]([H:121])[H:122])[H:123])([H:124])[H:125])([H:126])[H:127])([H:128])[H:129])[H:192])[H:191])=[O:19])([C:21]([O:22][H:130])([H:131])[H:132])[H:190])[H:189])=[O:25])([C:27]([O:28][H:133])([H:134])[H:135])[H:188])[H:187]

Derived Operators

EVODEX.1-F505 - Elemental Balance

O	-8
C	-41
N	-10
H	-50

EVODEX.1-M478 - Mass Difference

-810.3816999999999

EVODEX.1-E1323 - Reaction Operator E

[#7:29](-[#6@:26])(-[#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]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6@]1(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7]-1-[#6](=[#8])-[#6@](-[#6](-[#8]-[H])(-[H])-[H])(-[#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]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#7](-[H])-[H])-[H])(-[H])-[H])-[H])-[H])-[H])-[H])-[H])-[H])-[H])-[H])-[H:235]>>[#7:29](-[#6@:26])(-[H:235])-[H]

EVODEX.1-C607 - Reaction Operator C

[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:29])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@]1(-[H])-[#7](-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#8])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2-[H])-[#6](-[H])(-[H])-[#8]-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6]-1(-[H])-[H])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:29]

EVODEX.1-N764 - Reaction Operator N

[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:29](-[#6@:26])-[H:187])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@]1(-[H])-[#7](-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#8])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2-[H])-[#6](-[H])(-[H])-[#8]-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6]-1(-[H])-[H])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:29](-[#6@:26])-[H:187]

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-R5784

[C:1]([C:2]([C@:3]([C:4]([H:117])([H:118])[H:119])([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]([C:12]([N:13]([C:14](=[N:15][H:120])[N:16]([H:121])[H:122])[H:123])([H:124])[H:125])([H:126])[H:127])([H:128])[H:129])([N:17]([C:18](=[O:19])[C@:20]([C:21]([O:22][H:130])([H:131])[H:132])([N:23]([C:24](=[O:25])[C@:26]([C:27]([O:28][H:133])([H:134])[H:135])([N:29]([C:30](=[O:31])[C@:32]([C:33]([C:34]([C:35]([N:36]([C:37](=[N:38][H:136])[N:39]([H:137])[H:138])[H:139])([H:140])[H:141])([H:142])[H:143])([H:144])[H:145])([N:40]([C:41](=[O:42])[C@:43]([C:44]([C:45]1:[C:46]([H:146]):[C:47]([H:147]):[C:48]([H:148]):[C:49]([H:149]):[C:50]:1[H:150])([H:151])[H:152])([N:51]([C:52](=[O:53])[C@:54]1([H:153])[C:55]([H:154])([H:155])[C:56]([H:156])([H:157])[C:57]([H:158])([H:159])[N:58]1[C:59](=[O:60])[C@:61]([C:62]([O:63][H:160])([H:161])[H:162])([N:64]([C:65](=[O:66])[C@:67]([C:68]([C:69]1:[C:70]([H:163]):[C:71]([H:164]):[C:72]([H:165]):[C:73]([H:166]):[C:74]:1[H:167])([H:168])[H:169])([N:75]([C:76](=[O:77])[C:78]([N:79]([C:80](=[O:81])[C:82]1:[C:83]([H:170]):[C:84]([H:171]):[C:85]([H:172]):[C:86]([H:173]):[C:87]:1[N:88]([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])([C:89](=[O:90])[N:91]([C@@:92]([C:93]([C:94]([C:95]([N:96]([H:194])[H:195])=[O:97])([H:196])[H:197])([H:198])[H:199])([C:98](=[O:99])[N:100]([C:101]([C:102]([N:103]([C:104]1:[C:105]([H:200]):[C:106]([H:201]):[C:107]([N+:108](=[O:109])[O-:110]):[C:111]([H:202]):[C:112]:1[N+:113](=[O:114])[O-:115])[H:203])([H:204])[H:205])([H:206])[H:207])[H:208])[H:209])[H:210])[H:211])[H:212])([H:213])[H:214])([H:215])([H:216])[H:217].[H][O:116][H:218]>>[C:30](=[O:31])([C@:32]([C:33]([C:34]([C:35]([N:36]([C:37](=[N:38][H:136])[N:39]([H:137])[H:138])[H:139])([H:140])[H:141])([H:142])[H:143])([H:144])[H:145])([N:40]([C:41](=[O:42])[C@:43]([C:44]([C:45]1:[C:46]([H:146]):[C:47]([H:147]):[C:48]([H:148]):[C:49]([H:149]):[C:50]:1[H:150])([H:151])[H:152])([N:51]([C:52](=[O:53])[C@:54]1([H:153])[C:55]([H:154])([H:155])[C:56]([H:156])([H:157])[C:57]([H:158])([H:159])[N:58]1[C:59](=[O:60])[C@:61]([C:62]([O:63][H:160])([H:161])[H:162])([N:64]([C:65](=[O:66])[C@:67]([C:68]([C:69]1:[C:70]([H:163]):[C:71]([H:164]):[C:72]([H:165]):[C:73]([H:166]):[C:74]:1[H:167])([H:168])[H:169])([N:75]([C:76](=[O:77])[C:78]([N:79]([C:80](=[O:81])[C:82]1:[C:83]([H:170]):[C:84]([H:171]):[C:85]([H:172]):[C:86]([H:173]):[C:87]:1[N:88]([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])[O:116][H:218].[H][N:29]([C@:26]([C:24]([N:23]([C@:20]([C:18]([N:17]([C@:9]([C:7]([N:6]([C@@:5]([C@:3]([C:2]([C:1]([H:215])([H:216])[H:217])([H:213])[H:214])([C:4]([H:117])([H:118])[H:119])[H:212])([C:89](=[O:90])[N:91]([C@@:92]([C:93]([C:94]([C:95]([N:96]([H:194])[H:195])=[O:97])([H:196])[H:197])([H:198])[H:199])([C:98](=[O:99])[N:100]([C:101]([C:102]([N:103]([C:104]1:[C:105]([H:200]):[C:106]([H:201]):[C:107]([N+:108](=[O:109])[O-:110]):[C:111]([H:202]):[C:112]:1[N+:113](=[O:114])[O-:115])[H:203])([H:204])[H:205])([H:206])[H:207])[H:208])[H:209])[H:210])[H:211])[H:193])=[O:8])([C:10]([C:11]([C:12]([N:13]([C:14](=[N:15][H:120])[N:16]([H:121])[H:122])[H:123])([H:124])[H:125])([H:126])[H:127])([H:128])[H:129])[H:192])[H:191])=[O:19])([C:21]([O:22][H:130])([H:131])[H:132])[H:190])[H:189])=[O:25])([C:27]([O:28][H:133])([H:134])[H:135])[H:188])[H:187]