EVODEX.1-P5082 - 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:10]([C:9]([C:7]([N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:134])([H:135])[H:136])([H:132])[H:133])([H:130])[H:131])([C:44](=[O:45])[N:46]([C:47]([C:48](=[O:49])[N:50]([C@@:51]([C:52]([C:53]([C:54]([N:55]([H:109])[H:110])=[O:56])([H:111])[H:112])([H:113])[H:114])([C:57](=[O:58])[N:59]([C:60]([C:61]([N:62]([C:63]1:[C:64]([H:115]):[C:65]([H:116]):[C:66]([N+:67](=[O:68])[O-:69]):[C:70]([H:117]):[C:71]:1[N+:72](=[O:73])[O-:74])[H:118])([H:119])[H:120])([H:121])[H:122])[H:123])[H:124])[H:125])([H:126])[H:127])[H:128])[H:129])[H:108])=[O:8])([H:106])[H:107])[H:105])N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C1:C([H]):C([H]):C([H]):C([H]):C:1N([H])[H])C([H])([H])[H]>>[H][N:10]([C:9]([C:7]([N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:134])([H:135])[H:136])([H:132])[H:133])([H:130])[H:131])([C:44](=[O:45])[N:46]([C:47]([C:48](=[O:49])[N:50]([C@@:51]([C:52]([C:53]([C:54]([N:55]([H:109])[H:110])=[O:56])([H:111])[H:112])([H:113])[H:114])([C:57](=[O:58])[N:59]([C:60]([C:61]([N:62]([C:63]1:[C:64]([H:115]):[C:65]([H:116]):[C:66]([N+:67](=[O:68])[O-:69]):[C:70]([H:117]):[C:71]:1[N+:72](=[O:73])[O-:74])[H:118])([H:119])[H:120])([H:121])[H:122])[H:123])[H:124])[H:125])([H:126])[H:127])[H:128])[H:129])[H:108])=[O:8])([H:106])[H:107])[H:105]

Derived Operators

EVODEX.1-F519 - Elemental Balance

O	-5
C	-20
N	-8
H	-28

EVODEX.1-M492 - Mass Difference

-460.21854

EVODEX.1-E1337 - Reaction Operator E

[#6:6]-[#7:7](-[#6](=[#8])-[#6@](-[#6](-[#6](-[#6](-[#7](-[#6](=[#7]-[H])-[#7](-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6](-[#7](-[#6](=[#8])-[#6](-[#7](-[#6](=[#8])-[#6@](-[#6](-[H])(-[H])-[H])(-[#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:108]>>[#6:6]-[#7:7](-[H:108])-[H]

EVODEX.1-C637 - Reaction Operator C

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

EVODEX.1-N792 - Reaction Operator N

[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:7](-[#6:6])-[H:107])-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#7](-[H])-[H])-[#6](-[H])(-[H])-[H]>>[H]-[#7:7](-[#6:6])-[H:107]

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-R5855

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