EVODEX Logo

EVODEX.1-P816

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[C:1]([C:2](=[O:3])[C:4](=[C:5]([C:6]1:[C:7]([H:59]):[C:8]([H:60]):[C:9]2:[C:10](:[C:11]:1[H:61])[O:12][C:13]([H:62])([H:63])[O:14]2)[H:64])[H:65])([H:66])([H:67])[H:68]>>[H][C:4]([C:2]([C:1]([H:66])([H:67])[H:68])=[O:3])([C:5]([H])([C:6]1:[C:7]([H:59]):[C:8]([H:60]):[C:9]2:[C:10](:[C:11]:1[H:61])[O:12][C:13]([H:62])([H:63])[O:14]2)[H:64])[H:65]

Derived Operators

EVODEX.1-F2 - Elemental Balance

H2

EVODEX.1-M3 - Mass Difference

2.01566

EVODEX.1-E26 - Reaction Operator E

Reaction Operator E SMIRKS

[#8:15]=[#6:16]-[#6:18](=[#6:19](-[#6:20])-[H:55])-[H:56].[#8:25]=[#6:26]-[#6:28](=[#6:29](-[#6:30])-[H:61])-[H:62]>>[#8:15]=[#6:16]-[#6:18](-[#6:19](-[#6:20])(-[H:55])-[H])(-[H:56])-[H].[#8:25]=[#6:26]-[#6:28](-[#6:29](-[#6:30])(-[H:61])-[H])(-[H:62])-[H]

EVODEX.1-C36 - Reaction Operator C

Reaction Operator C SMIRKS

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

EVODEX.1-N26 - Reaction Operator N

Reaction Operator N SMIRKS

[#6:9]-[#6:10](=[#6:11](-[#6:12])-[H:146])-[H:147]>>[H]-[#6:10](-[#6:9])(-[#6:11](-[H])(-[#6:12])-[H:146])-[H:147]

EVODEX.1-Em317 - Reaction Operator Em

Reaction Operator Em SMIRKS

[#6:9]-[#6:10]=[#6:11]-[#6:12]=[#8:13]>>[H]-[#6:10](-[#6:9])-[#6:11](-[H])-[#6:12]=[#8:13]

EVODEX.1-Cm62 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

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

EVODEX.1-Nm91 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[#6:9]-[#6:10]=[#6:11]-[#6:12]>>[H]-[#6:10](-[#6:9])-[#6:11](-[H])-[#6:12]

Source Full Reactions

EVODEX.1-R778

Full Reaction Rendering

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