EVODEX Logo

EVODEX.1-P41

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H][C:24]([C:22]([C@:21]1([H:96])[C@@:2]2([C:1]([H:97])([H:98])[H:99])[C:3]([H:70])([H:71])[C@@:4]([O:5][H:72])([H:73])[C@@:6]3([H:74])[C@@:7]([H:75])([C:8]([H:76])([H:77])[C:9]([H:78])([H:79])[C:10]4=[C:11]([H:80])[C:12](=[O:13])[C:14]([H:81])([H:82])[C:15]([H:83])([H:84])[C@:16]34[C:17]([H:85])([H:86])[H:87])[C@:18]2([H:88])[C:19]([H:89])([H:90])[C:20]1([H:91])[H:92])=[O:23])([O:25][H])[H:94]>>[C:1]([C@:2]12[C:3]([H:70])([H:71])[C@@:4]([O:5][H:72])([H:73])[C@@:6]3([H:74])[C@@:7]([H:75])([C:8]([H:76])([H:77])[C:9]([H:78])([H:79])[C:10]4=[C:11]([H:80])[C:12](=[O:13])[C:14]([H:81])([H:82])[C:15]([H:83])([H:84])[C@:16]34[C:17]([H:85])([H:86])[H:87])[C@:18]1([H:88])[C:19]([H:89])([H:90])[C:20]([H:91])([H:92])[C@@:21]2([C:22](=[O:23])[C:24](=[O:25])[H:94])[H:96])([H:97])([H:98])[H:99]

Derived Operators

EVODEX.1-F4 - Elemental Balance

H-2

EVODEX.1-M5 - Mass Difference

-2.01566

EVODEX.1-E46 - Reaction Operator E

Reaction Operator E SMIRKS

[#6:8](=[#8:9])-[#6:10](-[#8:11])(-[H:20])-[H]>>[#6:8](-[#8:9]-[H])=[#6:10](-[#8:11])-[H:20]

EVODEX.1-C1038 - Reaction Operator C

Reaction Operator C SMIRKS

([H]-[#6:24]-[#8:25]-[H].[#6@:21]-[#6@@:2])>>([#6:24]=[#8:25].[#6@:2]-[#6@@:21])

EVODEX.1-N1291 - Reaction Operator N

Reaction Operator N SMIRKS

[H]-[#6:24](-[#6:22]-[#6@:21](-[H:96])(-[#6@@:2](-[#6:1])(-[#6:3])-[#6@:18])-[#6:20])(-[#8:25]-[H])-[H:94]>>[#6:1]-[#6@:2](-[#6:3])(-[#6@:18])-[#6@:21](-[#6:20])(-[#6:22]-[#6:24](=[#8:25])-[H:94])-[H:96]

EVODEX.1-Em151 - Reaction Operator Em

Reaction Operator Em SMIRKS

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

EVODEX.1-Cm43 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

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

EVODEX.1-Nm51 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

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

Source Full Reactions

EVODEX.1-R49

Full Reaction Rendering

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