EVODEX Logo

EVODEX.1-P811

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[C:1]([C@@:2]1([H:70])[C:3]([H:71])([H:72])[C:4]([H:73])([H:74])[C@@:5]2([H:75])[C@:6]3([H:76])[C:7]([H:77])([H:78])[C:8]([H:79])([H:80])[C:9]4=[C:10]([H:81])[C:11](=[O:12])[C:13]([H:82])([H:83])[C:14]([H:84])([H:85])[C:15]4([C:16]([H:86])([H:87])[H:88])[C:17]3=[C:18]([H:89])[C:19]([H:90])([H:91])[C@:20]12[C:21]([H:92])([H:93])[H:94])([H:95])([H:96])[H:97]>>[H][C@@:9]12[C:8]([H:79])([H:80])[C:7]([H:77])([H:78])[C@@:6]3([H:76])[C@:5]4([H:75])[C:4]([H:73])([H:74])[C:3]([H:71])([H:72])[C@@:2]([C:1]([H:95])([H:96])[H:97])([H:70])[C@@:20]4([C:21]([H:92])([H:93])[H:94])[C:19]([H:90])([H:91])[C:18]([H:89])=[C:17]3[C:15]1([C:16]([H:86])([H:87])[H:88])[C:14]([H:84])([H:85])[C:13]([H:82])([H:83])[C:11](=[O:12])[C:10]2([H])[H:81]

Derived Operators

EVODEX.1-F2 - Elemental Balance

H2

EVODEX.1-M3 - Mass Difference

2.01566

EVODEX.1-C1211 - Reaction Operator C

Reaction Operator C SMIRKS

([#6:9]=[#6:10].[#6@@:5](-[#6@:6])-[#6@:20])>>([H]-[#6@@:9]-[#6:10]-[H].[#6@@:6]-[#6@:5]-[#6@@:20])

EVODEX.1-N1500 - Reaction Operator N

Reaction Operator N SMIRKS

[#6:4]-[#6@@:5](-[H:75])(-[#6@:6]1(-[H:76])-[#6:7]-[#6:8]-[#6:9](=[#6:10](-[H:81])-[#6:11])-[#6:15]-[#6:17]-1)-[#6@@:20](-[#6@@:2])(-[#6:19])-[#6:21]>>[H]-[#6@:9]1(-[#6:8]-[#6:7]-[#6@@:6](-[H:76])(-[#6@:5](-[H:75])(-[#6:4])-[#6@:20](-[#6@@:2])(-[#6:21])-[#6:19])-[#6:17]-[#6:15]-1)-[#6:10](-[#6:11])(-[H])-[H:81]

EVODEX.1-Em318 - Reaction Operator Em

Reaction Operator Em SMIRKS

[#6:1]-[#6:2](=[#6:3]-[#6:4]=[#8:5])-[#6:10]>>[H]-[#6:2](-[#6:1])(-[#6:3](-[H])-[#6:4]=[#8:5])-[#6:10]

EVODEX.1-Cm62 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

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

EVODEX.1-Nm70 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[#6:4]-[#6:5]=[#6:6](-[#6:7])-[#6:10]>>[H]-[#6:5](-[#6:4])-[#6:6](-[H])(-[#6:7])-[#6:10]

Source Full Reactions

EVODEX.1-R773

Full Reaction Rendering

[C:1]([C@@:2]1([H:70])[C:3]([H:71])([H:72])[C:4]([H:73])([H:74])[C@@:5]2([H:75])[C@:6]3([H:76])[C:7]([H:77])([H:78])[C:8]([H:79])([H:80])[C:9]4=[C:10]([H:81])[C:11](=[O:12])[C:13]([H:82])([H:83])[C:14]([H:84])([H:85])[C:15]4([C:16]([H:86])([H:87])[H:88])[C:17]3=[C:18]([H:89])[C:19]([H:90])([H:91])[C@:20]12[C:21]([H:92])([H:93])[H:94])([H:95])([H:96])[H:97].[HH].[H][C:69]1([H:124])[C:25]([C:23]([N:22]([H:126])[H:127])=[O:24])=[C:26]([H:98])[N:27]([C@:28]2([H:99])[O:29][C@@:30]([C:31]([O:32][P:33](=[O:34])([O:35][H:100])[O:36][P:37](=[O:38])([O:39][H:101])[O:40][C:41]([C@@:42]3([H:102])[O:43][C@:44]([N:45]4:[C:46]([H:103]):[N:47]:[C:48]5:[C:49]([N:50]([H:104])[H:105]):[N:51]:[C:52]([H:106]):[N:53]:[C:54]:4:5)([H:107])[C@@:55]([O:56][P:57](=[O:58])([O:59][H:108])[O:60][H:109])([H:110])[C@@:61]3([O:62][H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[C@:63]([O:64][H:118])([H:119])[C@:65]2([O:66][H:120])[H:121])[C:67]([H:122])=[C:68]1[H:123]>>[H][C@@:9]12[C:8]([H:79])([H:80])[C:7]([H:77])([H:78])[C@@:6]3([H:76])[C@:5]4([H:75])[C:4]([H:73])([H:74])[C:3]([H:71])([H:72])[C@@:2]([C:1]([H:95])([H:96])[H:97])([H:70])[C@@:20]4([C:21]([H:92])([H:93])[H:94])[C:19]([H:90])([H:91])[C:18]([H:89])=[C:17]3[C:15]1([C:16]([H:86])([H:87])[H:88])[C:14]([H:84])([H:85])[C:13]([H:82])([H:83])[C:11](=[O:12])[C:10]2([H])[H:81].[N:22]([C:23](=[O:24])[C:25]1:[C:26]([H:98]):[N+:27]([C@:28]2([H:99])[O:29][C@@:30]([C:31]([O:32][P:33](=[O:34])([O:35][H:100])[O:36][P:37](=[O:38])([O:39][H:101])[O:40][C:41]([C@@:42]3([H:102])[O:43][C@:44]([N:45]4:[C:46]([H:103]):[N:47]:[C:48]5:[C:49]([N:50]([H:104])[H:105]):[N:51]:[C:52]([H:106]):[N:53]:[C:54]:4:5)([H:107])[C@@:55]([O:56][P:57](=[O:58])([O:59][H:108])[O:60][H:109])([H:110])[C@@:61]3([O:62][H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([H:117])[C@:63]([O:64][H:118])([H:119])[C@:65]2([O:66][H:120])[H:121]):[C:67]([H:122]):[C:68]([H:123]):[C:69]:1[H:124])([H:126])[H:127]