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EVODEX.1-P603

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H][C@@:24]12[C@:13]([H:91])([C@:12]3([H:90])[C:11]([H:88])([H:89])[C:10]([H:86])([H:87])[C@@:9]([C@@:7]([C:6]([C:5]([C:4]([C:2]([C:1]([H:124])([H:125])[H:126])([C:3]([H:79])([H:80])[H:81])[H:123])([H:121])[H:122])([H:119])[H:120])([H:117])[H:118])([C:8]([H:82])([H:83])[H:84])[H:116])([H:85])[C@@:27]3([C:28]([H:113])([H:114])[H:115])[C:26]([H:111])([H:112])[C:25]1([H])[H:109])[C:14]([H:92])([H:93])[C:15]([H:94])([H:95])[C@@:16]1([H:96])[C:17]([H:97])([H:98])[C@:18]([O:19][H:99])([H:100])[C:20]([H:101])([H:102])[C:21]([H:103])([H:104])[C@@:22]12[C:23]([H:105])([H:106])[H:107]>>[C:1]([C:2]([C:3]([H:79])([H:80])[H:81])([C:4]([C:5]([C:6]([C@@:7]([C:8]([H:82])([H:83])[H:84])([C@@:9]1([H:85])[C:10]([H:86])([H:87])[C:11]([H:88])([H:89])[C@@:12]2([H:90])[C@:13]3([H:91])[C:14]([H:92])([H:93])[C:15]([H:94])([H:95])[C@@:16]4([H:96])[C:17]([H:97])([H:98])[C@:18]([O:19][H:99])([H:100])[C:20]([H:101])([H:102])[C:21]([H:103])([H:104])[C@:22]4([C:23]([H:105])([H:106])[H:107])[C:24]3=[C:25]([H:109])[C:26]([H:111])([H:112])[C@:27]12[C:28]([H:113])([H:114])[H:115])[H:116])([H:117])[H:118])([H:119])[H:120])([H:121])[H:122])[H:123])([H:124])([H:125])[H:126]

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-C1041 - Reaction Operator C

Reaction Operator C SMIRKS

([H]-[#6@@:24](-[#6:25]-[H])-[#6@@:22].[#6@:12]-[#6@@:27])>>([#6:24](-[#6@:22])=[#6:25].[#6@@:12]-[#6@:27])

EVODEX.1-N1293 - Reaction Operator N

Reaction Operator N SMIRKS

[H]-[#6@:24]1(-[#6@:13]-[#6@:12](-[H:90])(-[#6:11])-[#6@:27](-[#6@@:9])(-[#6:28])-[#6:26]-[#6:25]-1(-[H])-[H:109])-[#6@:22](-[#6@@:16])(-[#6:21])-[#6:23]>>[#6:11]-[#6@@:12]1(-[H:90])-[#6@:13]-[#6:24](-[#6@:22](-[#6@@:16])(-[#6:21])-[#6:23])=[#6:25](-[H:109])-[#6:26]-[#6@@:27]-1(-[#6@@:9])-[#6:28]

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-R572

Full Reaction Rendering

[H][C@@:24]12[C@:13]([H:91])([C@:12]3([H:90])[C:11]([H:88])([H:89])[C:10]([H:86])([H:87])[C@@:9]([C@@:7]([C:6]([C:5]([C:4]([C:2]([C:1]([H:124])([H:125])[H:126])([C:3]([H:79])([H:80])[H:81])[H:123])([H:121])[H:122])([H:119])[H:120])([H:117])[H:118])([C:8]([H:82])([H:83])[H:84])[H:116])([H:85])[C@@:27]3([C:28]([H:113])([H:114])[H:115])[C:26]([H:111])([H:112])[C:25]1([H])[H:109])[C:14]([H:92])([H:93])[C:15]([H:94])([H:95])[C@@:16]1([H:96])[C:17]([H:97])([H:98])[C@:18]([O:19][H:99])([H:100])[C:20]([H:101])([H:102])[C:21]([H:103])([H:104])[C@@:22]12[C:23]([H:105])([H:106])[H:107].[HH].[H][C:76]1([H:153])[C:32]([C:30]([N:29]([H:155])[H:156])=[O:31])=[C:33]([H:127])[N:34]([C@:35]2([H:128])[O:36][C@@:37]([C:38]([O:39][P:40](=[O:41])([O:42][H:129])[O:43][P:44](=[O:45])([O:46][H:130])[O:47][C:48]([C@@:49]3([H:131])[O:50][C@:51]([N:52]4:[C:53]([H:132]):[N:54]:[C:55]5:[C:56]([N:57]([H:133])[H:134]):[N:58]:[C:59]([H:135]):[N:60]:[C:61]:4:5)([H:136])[C@@:62]([O:63][P:64](=[O:65])([O:66][H:137])[O:67][H:138])([H:139])[C@@:68]3([O:69][H:140])[H:141])([H:142])[H:143])([H:144])[H:145])([H:146])[C@:70]([O:71][H:147])([H:148])[C@:72]2([O:73][H:149])[H:150])[C:74]([H:151])=[C:75]1[H:152].[O:77]=[O:78]>>[C:1]([C:2]([C:3]([H:79])([H:80])[H:81])([C:4]([C:5]([C:6]([C@@:7]([C:8]([H:82])([H:83])[H:84])([C@@:9]1([H:85])[C:10]([H:86])([H:87])[C:11]([H:88])([H:89])[C@@:12]2([H:90])[C@:13]3([H:91])[C:14]([H:92])([H:93])[C:15]([H:94])([H:95])[C@@:16]4([H:96])[C:17]([H:97])([H:98])[C@:18]([O:19][H:99])([H:100])[C:20]([H:101])([H:102])[C:21]([H:103])([H:104])[C@:22]4([C:23]([H:105])([H:106])[H:107])[C:24]3=[C:25]([H:109])[C:26]([H:111])([H:112])[C@:27]12[C:28]([H:113])([H:114])[H:115])[H:116])([H:117])[H:118])([H:119])[H:120])([H:121])[H:122])[H:123])([H:124])([H:125])[H:126].[N:29]([C:30](=[O:31])[C:32]1:[C:33]([H:127]):[N+:34]([C@:35]2([H:128])[O:36][C@@:37]([C:38]([O:39][P:40](=[O:41])([O:42][H:129])[O:43][P:44](=[O:45])([O:46][H:130])[O:47][C:48]([C@@:49]3([H:131])[O:50][C@:51]([N:52]4:[C:53]([H:132]):[N:54]:[C:55]5:[C:56]([N:57]([H:133])[H:134]):[N:58]:[C:59]([H:135]):[N:60]:[C:61]:4:5)([H:136])[C@@:62]([O:63][P:64](=[O:65])([O:66][H:137])[O:67][H:138])([H:139])[C@@:68]3([O:69][H:140])[H:141])([H:142])[H:143])([H:144])[H:145])([H:146])[C@:70]([O:71][H:147])([H:148])[C@:72]2([O:73][H:149])[H:150]):[C:74]([H:151]):[C:75]([H:152]):[C:76]:1[H:153])([H:155])[H:156].[H][O:77][H].[H][O:78][H]