EVODEX Logo

EVODEX.1-P604

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H][C@:12]12[C@:11]3([H:89])[C:10]([H:87])([H:88])[C:9]([H:85])([H:86])[C@@:8]([C@@:6]([C:5]([C:4]([C@@:3]([C:2]([C:1]([H:130])([H:131])[H:132])([H:128])[H:129])([C:28]([C:29]([H:120])([H:121])[H:122])([C:30]([H:123])([H:124])[H:125])[H:126])[H:127])([H:118])[H:119])([H:116])[H:117])([C:7]([H:81])([H:82])[H:83])[H:115])([H:84])[C@@:26]3([C:27]([H:112])([H:113])[H:114])[C:25]([H:110])([H:111])[C:24]([H:108])([H:109])[C@:23]1([H:107])[C@:21]1([C:22]([H:104])([H:105])[H:106])[C@@:15]([H:95])([C:14]([H:93])([H:94])[C:13]2([H])[H:91])[C:16]([H:96])([H:97])[C@:17]([O:18][H:98])([H:99])[C:19]([H:100])([H:101])[C:20]1([H:102])[H:103]>>[C:1]([C:2]([C@:3]([C:4]([C:5]([C@@:6]([C:7]([H:81])([H:82])[H:83])([C@@:8]1([H:84])[C:9]([H:85])([H:86])[C:10]([H:87])([H:88])[C@@:11]2([H:89])[C:12]3=[C:13]([H:91])[C:14]([H:93])([H:94])[C@@:15]4([H:95])[C:16]([H:96])([H:97])[C@:17]([O:18][H:98])([H:99])[C:19]([H:100])([H:101])[C:20]([H:102])([H:103])[C@:21]4([C:22]([H:104])([H:105])[H:106])[C@@:23]3([H:107])[C:24]([H:108])([H:109])[C:25]([H:110])([H:111])[C@:26]12[C:27]([H:112])([H:113])[H:114])[H:115])([H:116])[H:117])([H:118])[H:119])([C:28]([C:29]([H:120])([H:121])[H:122])([C:30]([H:123])([H:124])[H:125])[H:126])[H:127])([H:128])[H:129])([H:130])([H:131])[H:132]

Derived Operators

EVODEX.1-F4 - Elemental Balance

H-2

EVODEX.1-M5 - Mass Difference

-2.01566

EVODEX.1-E52 - Reaction Operator E

Reaction Operator E SMIRKS

[#6:1]-[#6:2](-[#6@@:3](-[H])(-[#6@:4])-[#6@@:25])(-[H:96])-[H]>>[#6:1]-[#6:2](=[#6:3](-[#6@:4])-[#6@@:25])-[H:96]

EVODEX.1-C1201 - Reaction Operator C

Reaction Operator C SMIRKS

([H]-[#6@:12](-[#6@:11]-[#6@@:26])(-[#6@:23])-[#6:13]-[H].[#6@@:3])>>([#6:12](-[#6@@:11]-[#6@:26])(=[#6:13])-[#6@@:23].[#6@:3])

EVODEX.1-N1490 - Reaction Operator N

Reaction Operator N SMIRKS

([H]-[#6@@:12]1(-[#6@:11](-[H:89])(-[#6:10])-[#6@:26](-[#6@@:8])(-[#6:27])-[#6:25]-[#6:24]-[#6@:23]-1(-[H:107])-[#6@:21])-[#6:13](-[#6:14])(-[H])-[H:91].[#6:4]-[#6@@:3](-[#6:2])(-[#6:28])-[H:127])>>([#6:2]-[#6@:3](-[#6:4])(-[#6:28])-[H:127].[#6:10]-[#6@@:11]1(-[H:89])-[#6:12](=[#6:13](-[H:91])-[#6:14])-[#6@:23](-[#6@:21])(-[H:107])-[#6:24]-[#6:25]-[#6@@:26]-1(-[#6@@:8])-[#6:27])

EVODEX.1-Em187 - Reaction Operator Em

Reaction Operator Em SMIRKS

[H]-[#6:2](-[#6:1])(-[#6:3])-[#6:4](-[H])-[#6:5]>>[#6:1]-[#6:2](-[#6:3])=[#6:4]-[#6:5]

EVODEX.1-Cm61 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[H]-[#6:5]-[#6:6]-[H]>>[#6:5]=[#6:6]

EVODEX.1-Nm97 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[H]-[#6:2](-[#6:1])(-[#6:3])-[#6:4](-[H])-[#6:5]>>[#6:1]-[#6:2](-[#6:3])=[#6:4]-[#6:5]

Source Full Reactions

EVODEX.1-R573

Full Reaction Rendering

[H][C@:12]12[C@:11]3([H:89])[C:10]([H:87])([H:88])[C:9]([H:85])([H:86])[C@@:8]([C@@:6]([C:5]([C:4]([C@@:3]([C:2]([C:1]([H:130])([H:131])[H:132])([H:128])[H:129])([C:28]([C:29]([H:120])([H:121])[H:122])([C:30]([H:123])([H:124])[H:125])[H:126])[H:127])([H:118])[H:119])([H:116])[H:117])([C:7]([H:81])([H:82])[H:83])[H:115])([H:84])[C@@:26]3([C:27]([H:112])([H:113])[H:114])[C:25]([H:110])([H:111])[C:24]([H:108])([H:109])[C@:23]1([H:107])[C@:21]1([C:22]([H:104])([H:105])[H:106])[C@@:15]([H:95])([C:14]([H:93])([H:94])[C:13]2([H])[H:91])[C:16]([H:96])([H:97])[C@:17]([O:18][H:98])([H:99])[C:19]([H:100])([H:101])[C:20]1([H:102])[H:103].[HH].[H][C:78]1([H:159])[C:34]([C:32]([N:31]([H:161])[H:162])=[O:33])=[C:35]([H:133])[N:36]([C@:37]2([H:134])[O:38][C@@:39]([C:40]([O:41][P:42](=[O:43])([O:44][H:135])[O:45][P:46](=[O:47])([O:48][H:136])[O:49][C:50]([C@@:51]3([H:137])[O:52][C@:53]([N:54]4:[C:55]([H:138]):[N:56]:[C:57]5:[C:58]([N:59]([H:139])[H:140]):[N:60]:[C:61]([H:141]):[N:62]:[C:63]:4:5)([H:142])[C@@:64]([O:65][P:66](=[O:67])([O:68][H:143])[O:69][H:144])([H:145])[C@@:70]3([O:71][H:146])[H:147])([H:148])[H:149])([H:150])[H:151])([H:152])[C@:72]([O:73][H:153])([H:154])[C@:74]2([O:75][H:155])[H:156])[C:76]([H:157])=[C:77]1[H:158].[O:79]=[O:80]>>[C:1]([C:2]([C@:3]([C:4]([C:5]([C@@:6]([C:7]([H:81])([H:82])[H:83])([C@@:8]1([H:84])[C:9]([H:85])([H:86])[C:10]([H:87])([H:88])[C@@:11]2([H:89])[C:12]3=[C:13]([H:91])[C:14]([H:93])([H:94])[C@@:15]4([H:95])[C:16]([H:96])([H:97])[C@:17]([O:18][H:98])([H:99])[C:19]([H:100])([H:101])[C:20]([H:102])([H:103])[C@:21]4([C:22]([H:104])([H:105])[H:106])[C@@:23]3([H:107])[C:24]([H:108])([H:109])[C:25]([H:110])([H:111])[C@:26]12[C:27]([H:112])([H:113])[H:114])[H:115])([H:116])[H:117])([H:118])[H:119])([C:28]([C:29]([H:120])([H:121])[H:122])([C:30]([H:123])([H:124])[H:125])[H:126])[H:127])([H:128])[H:129])([H:130])([H:131])[H:132].[N:31]([C:32](=[O:33])[C:34]1:[C:35]([H:133]):[N+:36]([C@:37]2([H:134])[O:38][C@@:39]([C:40]([O:41][P:42](=[O:43])([O:44][H:135])[O:45][P:46](=[O:47])([O:48][H:136])[O:49][C:50]([C@@:51]3([H:137])[O:52][C@:53]([N:54]4:[C:55]([H:138]):[N:56]:[C:57]5:[C:58]([N:59]([H:139])[H:140]):[N:60]:[C:61]([H:141]):[N:62]:[C:63]:4:5)([H:142])[C@@:64]([O:65][P:66](=[O:67])([O:68][H:143])[O:69][H:144])([H:145])[C@@:70]3([O:71][H:146])[H:147])([H:148])[H:149])([H:150])[H:151])([H:152])[C@:72]([O:73][H:153])([H:154])[C@:74]2([O:75][H:155])[H:156]):[C:76]([H:157]):[C:77]([H:158]):[C:78]:1[H:159])([H:161])[H:162].[H][O:79][H].[H][O:80][H]