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EVODEX.1-P43

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H][C:6]([C:4]([O:3][C:2]([C:1]([H:67])([H:68])[H:69])([H:65])[H:66])=[O:5])([O:7][H])[C:8]1:[C:9]([H:61]):[C:10]([H:62]):[C:11]([Cl:12]):[C:13]([Cl:14]):[C:15]:1[H:63]>>[C:1]([C:2]([O:3][C:4](=[O:5])[C:6](=[O:7])[C:8]1:[C:9]([H:61]):[C:10]([H:62]):[C:11]([Cl:12]):[C:13]([Cl:14]):[C:15]:1[H:63])([H:65])[H:66])([H:67])([H:68])[H:69]

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-Em164 - Reaction Operator Em

Reaction Operator Em SMIRKS

[H]-[#6:3](-[#6:2]=[#8:1])(-[#8:4]-[H])-[#6:5]>>[#8:1]=[#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-R54

Full Reaction Rendering

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