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EVODEX.1-P75

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[C:1]([C:2]([C:3]([H:78])([H:79])[H:80])=[C:4]([C:5]([C:6]([C@@:7]([C:8]([H:81])([H:82])[H:83])([C@@:9]1([H:84])[C:10]([H:85])([H:86])[C:11]([H:87])([H:88])[C@@:12]2([H:89])[C:13]3=[C:14]([C:15]([H:90])([H:91])[C:16]([H:92])([H:93])[C@:17]12[C:18]([H:94])([H:95])[H:96])[C@@:19]1([C:20]([H:97])([H:98])[H:99])[C:21]([H:100])([H:101])[C:22]([H:102])([H:103])[C:23](=[O:24])[C@:25]([C:26]([H:104])([H:105])[H:106])([H:107])[C@:27]1([H:108])[C:28]([H:109])([H:110])[C:29]3([H:111])[H:112])[H:113])([H:114])[H:115])([H:116])[H:117])[H:118])([H:119])([H:120])[H:121]>>[H][C@:23]1([O:24][H])[C:22]([H:102])([H:103])[C:21]([H:100])([H:101])[C@:19]2([C:20]([H:97])([H:98])[H:99])[C:14]3=[C:13]([C@:12]4([H:89])[C:11]([H:87])([H:88])[C:10]([H:85])([H:86])[C@@:9]([C@@:7]([C:6]([C:5]([C:4](=[C:2]([C:1]([H:119])([H:120])[H:121])[C:3]([H:78])([H:79])[H:80])[H:118])([H:116])[H:117])([H:114])[H:115])([C:8]([H:81])([H:82])[H:83])[H:113])([H:84])[C@@:17]4([C:18]([H:94])([H:95])[H:96])[C:16]([H:92])([H:93])[C:15]3([H:90])[H:91])[C:29]([H:111])([H:112])[C:28]([H:109])([H:110])[C@@:27]2([H:108])[C@@:25]1([C:26]([H:104])([H:105])[H:106])[H:107]

Derived Operators

EVODEX.1-F2 - Elemental Balance

H2

EVODEX.1-M3 - Mass Difference

2.01566

EVODEX.1-E5 - Reaction Operator E

Reaction Operator E SMIRKS

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

EVODEX.1-C1174 - Reaction Operator C

Reaction Operator C SMIRKS

([#6:23](=[#8:24])-[#6@:25]-[#6@:27]-[#6@@:19].[#6@@:12]-[#6@:17])>>([H]-[#6@:23](-[#8:24]-[H])-[#6@@:25]-[#6@@:27]-[#6@:19].[#6@:12]-[#6@@:17])

EVODEX.1-N1454 - Reaction Operator N

Reaction Operator N SMIRKS

[#6:11]-[#6@@:12](-[H:89])(-[#6:13]=[#6:14]-[#6@@:19]1(-[#6:20])-[#6:21]-[#6:22]-[#6:23](=[#8:24])-[#6@:25](-[#6:26])(-[H:107])-[#6@:27]-1(-[H:108])-[#6:28])-[#6@@:17](-[#6@@:9])(-[#6:16])-[#6:18]>>[H]-[#6@:23]1(-[#8:24]-[H])-[#6:22]-[#6:21]-[#6@:19](-[#6:20])(-[#6:14]=[#6:13]-[#6@:12](-[H:89])(-[#6:11])-[#6@:17](-[#6@@:9])(-[#6:18])-[#6:16])-[#6@:27](-[#6:28])(-[H:108])-[#6@@:25]-1(-[#6:26])-[H:107]

EVODEX.1-Em154 - Reaction Operator Em

Reaction Operator Em SMIRKS

[#6:4]-[#6:5](=[#8:6])-[#6:7]>>[H]-[#6:5](-[#6:4])(-[#8:6]-[H])-[#6:7]

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-R101

Full Reaction Rendering

[C:1]([C:2]([C:3]([H:78])([H:79])[H:80])=[C:4]([C:5]([C:6]([C@@:7]([C:8]([H:81])([H:82])[H:83])([C@@:9]1([H:84])[C:10]([H:85])([H:86])[C:11]([H:87])([H:88])[C@@:12]2([H:89])[C:13]3=[C:14]([C:15]([H:90])([H:91])[C:16]([H:92])([H:93])[C@:17]12[C:18]([H:94])([H:95])[H:96])[C@@:19]1([C:20]([H:97])([H:98])[H:99])[C:21]([H:100])([H:101])[C:22]([H:102])([H:103])[C:23](=[O:24])[C@:25]([C:26]([H:104])([H:105])[H:106])([H:107])[C@:27]1([H:108])[C:28]([H:109])([H:110])[C:29]3([H:111])[H:112])[H:113])([H:114])[H:115])([H:116])[H:117])[H:118])([H:119])([H:120])[H:121].[HH].[H][C:77]1([H:148])[C:33]([C:31]([N:30]([H:150])[H:151])=[O:32])=[C:34]([H:122])[N:35]([C@:36]2([H:123])[O:37][C@@:38]([C:39]([O:40][P:41](=[O:42])([O:43][H:124])[O:44][P:45](=[O:46])([O:47][H:125])[O:48][C:49]([C@@:50]3([H:126])[O:51][C@:52]([N:53]4:[C:54]([H:127]):[N:55]:[C:56]5:[C:57]([N:58]([H:128])[H:129]):[N:59]:[C:60]([H:130]):[N:61]:[C:62]:4:5)([H:131])[C@@:63]([O:64][P:65](=[O:66])([O:67][H:132])[O:68][H:133])([H:134])[C@@:69]3([O:70][H:135])[H:136])([H:137])[H:138])([H:139])[H:140])([H:141])[C@:71]([O:72][H:142])([H:143])[C@:73]2([O:74][H:144])[H:145])[C:75]([H:146])=[C:76]1[H:147]>>[H][C@:23]1([O:24][H])[C:22]([H:102])([H:103])[C:21]([H:100])([H:101])[C@:19]2([C:20]([H:97])([H:98])[H:99])[C:14]3=[C:13]([C@:12]4([H:89])[C:11]([H:87])([H:88])[C:10]([H:85])([H:86])[C@@:9]([C@@:7]([C:6]([C:5]([C:4](=[C:2]([C:1]([H:119])([H:120])[H:121])[C:3]([H:78])([H:79])[H:80])[H:118])([H:116])[H:117])([H:114])[H:115])([C:8]([H:81])([H:82])[H:83])[H:113])([H:84])[C@@:17]4([C:18]([H:94])([H:95])[H:96])[C:16]([H:92])([H:93])[C:15]3([H:90])[H:91])[C:29]([H:111])([H:112])[C:28]([H:109])([H:110])[C@@:27]2([H:108])[C@@:25]1([C:26]([H:104])([H:105])[H:106])[H:107].[N:30]([C:31](=[O:32])[C:33]1:[C:34]([H:122]):[N+:35]([C@:36]2([H:123])[O:37][C@@:38]([C:39]([O:40][P:41](=[O:42])([O:43][H:124])[O:44][P:45](=[O:46])([O:47][H:125])[O:48][C:49]([C@@:50]3([H:126])[O:51][C@:52]([N:53]4:[C:54]([H:127]):[N:55]:[C:56]5:[C:57]([N:58]([H:128])[H:129]):[N:59]:[C:60]([H:130]):[N:61]:[C:62]:4:5)([H:131])[C@@:63]([O:64][P:65](=[O:66])([O:67][H:132])[O:68][H:133])([H:134])[C@@:69]3([O:70][H:135])[H:136])([H:137])[H:138])([H:139])[H:140])([H:141])[C@:71]([O:72][H:142])([H:143])[C@:73]2([O:74][H:144])[H:145]):[C:75]([H:146]):[C:76]([H:147]):[C:77]:1[H:148])([H:150])[H:151]