EVODEX Logo

EVODEX.1-P1412

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H][O:64][C:63]([C:61](=[O:60])[O:62][H:110])([C:65](=[O:66])[O:67][H:112])[H:113]>>[H]OC1:C([H]):C([H]):C(C([H])=C([H])C(=O)[O:64][C:63]([C:61](=[O:60])[O:62][H:110])([C:65](=[O:66])[O:67][H:112])[H:113]):C([H]):C:1[H]

Derived Operators

EVODEX.1-F206 - Elemental Balance

O2
C9
H6

EVODEX.1-M130 - Mass Difference

146.03678

EVODEX.1-E910 - Reaction Operator E

Reaction Operator E SMIRKS

[#6:4]-[#8:5]-[H]>>[#6:4]-[#8:5]-[#6](=[#8])-[#6](=[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H])-[H])-[H]

EVODEX.1-C272 - Reaction Operator C

Reaction Operator C SMIRKS

[H]-[#8:5]>>[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])=[#6](-[H])-[#6](=[#8])-[#8:5]):[#6](-[H]):[#6]:1-[H]

EVODEX.1-N304 - Reaction Operator N

Reaction Operator N SMIRKS

[H]-[#8:5]-[#6:4]>>[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])=[#6](-[H])-[#6](=[#8])-[#8:5]-[#6:4]):[#6](-[H]):[#6]:1-[H]

EVODEX.1-Em42 - Reaction Operator Em

Reaction Operator Em SMIRKS

[H]-[#8:17]-[#6:18]>>[#6]=[#6]-[#6](=[#8])-[#8:17]-[#6:18]

EVODEX.1-Cm7 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[H]-[#8:28]>>[#6]-[#8:28]

EVODEX.1-Nm5 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[H]-[#8:28]-[#6:27]>>[#6]-[#6](=[#8])-[#8:28]-[#6:27]

Source Full Reactions

EVODEX.1-R1937

Full Reaction Rendering

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