EVODEX Logo

EVODEX.1-P834

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[C:1]([C:2]1=[C:3]([H:61])[C:4](=[O:5])[C:6]([H:62])([H:63])[C:7]([C:8]([H:64])([H:65])[H:66])([C:9]([H:67])([H:68])[H:69])[C:10]1([C:11](=[O:12])[H:70])[H:71])([H:72])([H:73])[H:74]>>[H][C:2]1([C:1]([H:72])([H:73])[H:74])[C:3]([H])([H:61])[C:4](=[O:5])[C:6]([H:62])([H:63])[C:7]([C:8]([H:64])([H:65])[H:66])([C:9]([H:67])([H:68])[H:69])[C:10]1([C:11](=[O:12])[H:70])[H:71]

Derived Operators

EVODEX.1-F2 - Elemental Balance

H2

EVODEX.1-M3 - Mass Difference

2.01566

EVODEX.1-C36 - Reaction Operator C

Reaction Operator C SMIRKS

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

EVODEX.1-N33 - Reaction Operator N

Reaction Operator N SMIRKS

[#6:4]-[#6:5](=[#6:6](-[#6:7])-[#6:10])-[H:62]>>[H]-[#6:5](-[#6:4])(-[#6:6](-[H])(-[#6:7])-[#6:10])-[H:62]

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-R803

Full Reaction Rendering

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