EVODEX Logo

EVODEX.1-P81

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[C:1]([C@:2]12[C:3]([H:71])([H:72])[C:4]([H:73])([H:74])[C@@:5]3([H:75])[C@@:6]([H:76])([C:7]([H:77])([H:78])[C:8]([H:79])([H:80])[C:9]4=[C:10]([O:11][H:81])[C:12](=[O:13])[C:14]([H:82])([H:83])[C:15]([H:84])([H:85])[C@:16]34[C:17]([H:86])([H:87])[H:88])[C@:18]1([H:89])[C:19]([H:90])([H:91])[C:20]([H:92])([H:93])[C@@:21]2([O:22][H:94])[H:95])([H:96])([H:97])[H:98]>>[H][C:12]1([O:13][H])[C:10]([O:11][H:81])=[C:9]2[C:8]([H:79])([H:80])[C:7]([H:77])([H:78])[C@:6]3([H:76])[C@:5]([H:75])([C:4]([H:73])([H:74])[C:3]([H:71])([H:72])[C@@:2]4([C:1]([H:96])([H:97])[H:98])[C@@:18]3([H:89])[C:19]([H:90])([H:91])[C:20]([H:92])([H:93])[C@@:21]4([O:22][H:94])[H:95])[C@@:16]2([C:17]([H:86])([H:87])[H:88])[C:15]([H:84])([H:85])[C:14]1([H:82])[H:83]

Derived Operators

EVODEX.1-F2 - Elemental Balance

H2

EVODEX.1-M3 - Mass Difference

2.01566

EVODEX.1-C1177 - Reaction Operator C

Reaction Operator C SMIRKS

([#6:12]=[#8:13].[#6@:2]-[#6@:18]-[#6@@:6]-[#6@@:5]-[#6@:16])>>([H]-[#6:12]-[#8:13]-[H].[#6@:6](-[#6@:5]-[#6@@:16])-[#6@@:18]-[#6@@:2])

EVODEX.1-N1457 - Reaction Operator N

Reaction Operator N SMIRKS

[#6:1]-[#6@@:2]1(-[#6:3]-[#6:4]-[#6@@:5](-[H:75])(-[#6@@:6](-[H:76])(-[#6:7])-[#6@:18]-1(-[H:89])-[#6:19])-[#6@@:16]1(-[#6:9]=[#6:10]-[#6:12](=[#8:13])-[#6:14]-[#6:15]-1)-[#6:17])-[#6@@:21]>>[H]-[#6:12]1(-[#8:13]-[H])-[#6:10]=[#6:9]-[#6@:16](-[#6@@:5]2(-[#6@:6](-[#6:7])(-[H:76])-[#6@:18](-[#6@@:2](-[#6:3]-[#6:4]-2)(-[#6:1])-[#6@@:21])(-[H:89])-[#6:19])-[H:75])(-[#6:17])-[#6:15]-[#6:14]-1

EVODEX.1-Em161 - Reaction Operator Em

Reaction Operator Em SMIRKS

[#6:9]=[#6:10]-[#6:12](=[#8:13])-[#6:14]>>[H]-[#6:12](-[#8:13]-[H])(-[#6:10]=[#6:9])-[#6:14]

EVODEX.1-Cm28 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[#8:49]=[#6:50]>>[H]-[#8:49]-[#6:50]-[H]

EVODEX.1-Nm36 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[#8:49]=[#6:50](-[#6:51])-[#6:60]>>[H]-[#8:49]-[#6:50](-[H])(-[#6:51])-[#6:60]

Source Full Reactions

EVODEX.1-R110

Full Reaction Rendering

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