EVODEX Logo

EVODEX.1-P34

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H][C@@:17]1([O:18][H])[C@@:16]2([H:93])[C@:5]([H:80])([C@:4]3([H:79])[C:3]([H:77])([H:78])[C@@:2]([C:1]([H:105])([H:106])[H:107])([H:76])[C@:22]([O:23][H:101])([C:24](=[O:25])[C:26]([O:27][H:102])([H:103])[H:104])[C@@:20]3([C:21]([H:98])([H:99])[H:100])[C:19]1([H:96])[H:97])[C:6]([H:81])([H:82])[C:7]([H:83])([H:84])[C:8]1=[C:9]([H:85])[C:10](=[O:11])[C:12]([H:86])([H:87])[C:13]([H:88])([H:89])[C@@:14]12[C:15]([H:90])([H:91])[H:92]>>[C:1]([C@@:2]1([H:76])[C:3]([H:77])([H:78])[C@@:4]2([H:79])[C@:5]3([H:80])[C:6]([H:81])([H:82])[C:7]([H:83])([H:84])[C:8]4=[C:9]([H:85])[C:10](=[O:11])[C:12]([H:86])([H:87])[C:13]([H:88])([H:89])[C@:14]4([C:15]([H:90])([H:91])[H:92])[C@@:16]3([H:93])[C:17](=[O:18])[C:19]([H:96])([H:97])[C@:20]2([C:21]([H:98])([H:99])[H:100])[C@@:22]1([O:23][H:101])[C:24](=[O:25])[C:26]([O:27][H:102])([H:103])[H:104])([H:105])([H:106])[H:107]

Derived Operators

EVODEX.1-F4 - Elemental Balance

H-2

EVODEX.1-M5 - Mass Difference

-2.01566

EVODEX.1-E41 - Reaction Operator E

Reaction Operator E SMIRKS

[#6:51]-[#6@@:52](-[#8:53]-[H])(-[H])-[#6:54]>>[#6:51]-[#6:52](=[#8:53])-[#6:54]

EVODEX.1-C1166 - Reaction Operator C

Reaction Operator C SMIRKS

([H]-[#6@@:17]-[#8:18]-[H].[#6@:4]-[#6@@:20]-[#6@:22].[#6@@:14])>>([#6:17]=[#8:18].[#6@@:4]-[#6@:20]-[#6@@:22].[#6@:14])

EVODEX.1-N1443 - Reaction Operator N

Reaction Operator N SMIRKS

[H]-[#6@@:17]1(-[#8:18]-[H])-[#6@@:16](-[#6@:5]-[#6@:4]2(-[H:79])-[#6:3]-[#6@@:2]-[#6@:22](-[#8:23])(-[#6:24])-[#6@@:20]-2(-[#6:21])-[#6:19]-1)-[#6@:14](-[#6:8])(-[#6:13])-[#6:15]>>[#6:3]1-[#6@@:2]-[#6@:22](-[#6@@:20]2(-[#6@:4]-1(-[H:79])-[#6@:5]-[#6@@:16](-[#6@:14](-[#6:8])(-[#6:13])-[#6:15])-[#6:17](=[#8:18])-[#6:19]-2)-[#6:21])(-[#8:23])-[#6:24]

EVODEX.1-Em157 - Reaction Operator Em

Reaction Operator Em SMIRKS

[H]-[#6:16](-[#8:17]-[H])(-[#6:14])-[#6:18]>>[#6:14]-[#6:16](=[#8:17])-[#6:18]

EVODEX.1-Cm43 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[H]-[#6:50]-[#8:51]-[H]>>[#6:50]=[#8:51]

EVODEX.1-Nm68 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[H]-[#6:3](-[#6:2])(-[#8:4]-[H])-[#6:5]>>[#6:2]-[#6:3](=[#8:4])-[#6:5]

Source Full Reactions

EVODEX.1-R42

Full Reaction Rendering

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