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EVODEX.1-P90

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H][C@:3]([C:2]#[C:1][H:98])([O:4][H])[C@@:5]1([H:70])[C:6]([H:71])([H:72])[C:7]([H:73])([H:74])[C@@:8]2([H:75])[C@:9]3([H:76])[C:10]([H:77])([H:78])[C:11]([H:79])([H:80])[C:12]4=[C:13]([H:81])[C:14](=[O:15])[C:16]([H:82])([H:83])[C:17]([H:84])([H:85])[C@:18]4([C:19]([H:86])([H:87])[H:88])[C@@:20]3([H:89])[C:21]([H:90])([H:91])[C:22]([H:92])([H:93])[C@:23]12[C:24]([H:94])([H:95])[H:96]>>[C:1](#[C:2][C:3](=[O:4])[C@@:5]1([H:70])[C:6]([H:71])([H:72])[C:7]([H:73])([H:74])[C@@:8]2([H:75])[C@:9]3([H:76])[C:10]([H:77])([H:78])[C:11]([H:79])([H:80])[C:12]4=[C:13]([H:81])[C:14](=[O:15])[C:16]([H:82])([H:83])[C:17]([H:84])([H:85])[C@:18]4([C:19]([H:86])([H:87])[H:88])[C@@:20]3([H:89])[C:21]([H:90])([H:91])[C:22]([H:92])([H:93])[C@:23]12[C:24]([H:94])([H:95])[H:96])[H:98]

Derived Operators

EVODEX.1-F4 - Elemental Balance

H-2

EVODEX.1-M5 - Mass Difference

-2.01566

EVODEX.1-C33 - Reaction Operator C

Reaction Operator C SMIRKS

[H]-[#6:7]-[#8:8]-[H]>>[#6:7]=[#8:8]

EVODEX.1-N25 - Reaction Operator N

Reaction Operator N SMIRKS

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

EVODEX.1-Em162 - Reaction Operator Em

Reaction Operator Em SMIRKS

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

EVODEX.1-Cm43 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[H]-[#6:50]-[#8:51]-[H]>>[#6:50]=[#8:51]

EVODEX.1-Nm68 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

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

Source Full Reactions

EVODEX.1-R120

Full Reaction Rendering

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