EVODEX Logo

EVODEX.1-P2311

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H][O:16][C:15]([C@:14]1([H:76])[C@@:7]2([C:8]([H:63])([H:64])[H:65])[C:6]([H:61])([H:62])[C:5]([H:59])([H:60])[C:4]([H:57])([H:58])[C:2]([C:1]([H:77])([H:78])[H:79])([C:3]([H:54])([H:55])[H:56])[C@:13]3([H:72])[C@@:9]2([H:66])[C:10]([H:67])([H:68])[C:11]([H:69])([H:70])[C@@:12]31[H:71])([H:74])[H:75]>>[H]OC(=O)[C@@]1([H])O[C@@]([H])([O:16][C:15]([C@:14]2([H:76])[C@@:7]3([C:8]([H:63])([H:64])[H:65])[C:6]([H:61])([H:62])[C:5]([H:59])([H:60])[C:4]([H:57])([H:58])[C:2]([C:1]([H:77])([H:78])[H:79])([C:3]([H:54])([H:55])[H:56])[C@:13]4([H:72])[C@@:9]3([H:66])[C:10]([H:67])([H:68])[C:11]([H:69])([H:70])[C@@:12]42[H:71])([H:74])[H:75])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

Derived Operators

EVODEX.1-F150 - Elemental Balance

C6
O6
H8

EVODEX.1-M557 - Mass Difference

176.03204

EVODEX.1-E813 - Reaction Operator E

Reaction Operator E SMIRKS

[#6:1]-[#8:2]-[H]>>[#6:1]-[#8:2]-[#6@@]1(-[H])-[#8]-[#6@](-[#6](=[#8])-[#8]-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H]

EVODEX.1-C379 - Reaction Operator C

Reaction Operator C SMIRKS

[H]-[#8:52]>>[H]-[#8]-[#6](=[#8])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#8:52])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H]

EVODEX.1-N451 - Reaction Operator N

Reaction Operator N SMIRKS

[H]-[#8:52]-[#6:51]>>[H]-[#8]-[#6](=[#8])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#8:52]-[#6:51])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H]

EVODEX.1-Em12 - Reaction Operator Em

Reaction Operator Em SMIRKS

[H]-[#8:36]-[#6:37]>>[#8]-[#6](-[H])(-[#8:36]-[#6:37])-[#6]

EVODEX.1-Cm7 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[H]-[#8:28]>>[#6]-[#8:28]

EVODEX.1-Nm16 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[H]-[#8:36]-[#6:37]>>[#8]-[#6](-[H])(-[#8:36]-[#6:37])-[#6]

Source Full Reactions

EVODEX.1-R3038

Full Reaction Rendering

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