EVODEX.1-P4852 - 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:3]([C@@:2]([C:1]([H:144])([H:145])[H:146])([C:63](=[O:64])[N:65]([C:66]([C:67]([N:68]([C:69]1:[C:70]([H:134]):[C:71]([H:135]):[C:72]([N+:73](=[O:74])[O-:75]):[C:76]([H:136]):[C:77]:1[N+:78](=[O:79])[O-:80])[H:137])([H:138])[H:139])([H:140])[H:141])[H:142])[H:143])[H:133])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:3]([C@@:2]([C:1]([H:144])([H:145])[H:146])([C:63](=[O:64])[N:65]([C:66]([C:67]([N:68]([C:69]1:[C:70]([H:134]):[C:71]([H:135]):[C:72]([N+:73](=[O:74])[O-:75]):[C:76]([H:136]):[C:77]:1[N+:78](=[O:79])[O-:80])[H:137])([H:138])[H:139])([H:140])[H:141])[H:142])[H:143])[H:133]

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-R5646

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