EVODEX Logo

EVODEX.1-P688

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H][C:47](=[O:46])[C:48]1:[C:49]([H:83]):[C:50]([H:84]):[C:51]([H:85]):[C:52]([H:86]):[C:53]:1[Cl:54].[H][O:45][H:88]>>[O:45]([C:47](=[O:46])[C:48]1:[C:49]([H:83]):[C:50]([H:84]):[C:51]([H:85]):[C:52]([H:86]):[C:53]:1[Cl:54])[H:88]

Derived Operators

EVODEX.1-F4 - Elemental Balance

H-2

EVODEX.1-M5 - Mass Difference

-2.01566

EVODEX.1-E42 - Reaction Operator E

Reaction Operator E SMIRKS

[#6:16]-[#6:17](=[#8:18])-[H].[#8:19](-[H:61])-[H]>>[#6:16]-[#6:17](=[#8:18])-[#8:19]-[H:61]

EVODEX.1-C71 - Reaction Operator C

Reaction Operator C SMIRKS

[H]-[#6:5].[H]-[#8:7]>>[#6:5]-[#8:7]

EVODEX.1-N27 - Reaction Operator N

Reaction Operator N SMIRKS

[H]-[#6:5](-[#6:4])=[#8:6].[H]-[#8:7]-[H:18]>>[#6:4]-[#6:5](=[#8:6])-[#8:7]-[H:18]

EVODEX.1-Em169 - Reaction Operator Em

Reaction Operator Em SMIRKS

[H]-[#6:10](-[#6:9])=[#8:11].[H]-[#8:60]>>[#6:9]-[#6:10](=[#8:11])-[#8:60]

EVODEX.1-Cm112 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[H]-[#6:5].[H]-[#8:7]>>[#6:5]-[#8:7]

EVODEX.1-Nm92 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[H]-[#6:5](-[#6:4])=[#8:6].[H]-[#8:7]>>[#6:4]-[#6:5](=[#8:6])-[#8:7]

Source Full Reactions

EVODEX.1-R644

Full Reaction Rendering

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