EVODEX.1-P915 - Partial Reaction

SMIRKS

[O:46]=[C:47]([O:48][H:93])[C:49](=[O:50])[C:51]([C:52]1:[C:53]([H:94]):[C:54]([H:95]):[C:55]([N+:56](=[O:57])[O-:58]):[C:59]([H:96]):[C:60]:1[H:97])([H:98])[H:99]>>[H]N([H])[C@:49]([H])([C:47](=[O:46])[O:48][H:93])[C:51]([C:52]1:[C:53]([H:94]):[C:54]([H:95]):[C:55]([N+:56](=[O:57])[O-:58]):[C:59]([H:96]):[C:60]:1[H:97])([H:98])[H:99].[H][O:50][H]

Derived Operators

EVODEX.1-F190 - Elemental Balance

N	1
H	5

EVODEX.1-M70 - Mass Difference

19.04225

EVODEX.1-C58 - Reaction Operator C

[#8:2]=[#6:3]>>[H]-[#7](-[H])-[#6:3]-[H].[H]-[#8:2]-[H]

EVODEX.1-N36 - Reaction Operator N

[#6:3]-[#6:5](=[#8:6])-[#6:7]>>[H]-[#7](-[H])-[#6@:5](-[H])(-[#6:3])-[#6:7].[H]-[#8:6]-[H]

EVODEX.1-Em329 - Reaction Operator Em

[#8:2]=[#6:3]-[#6:5](=[#8:6])-[#6:7]>>[H]-[#7](-[H])-[#6:5](-[H])(-[#6:3]=[#8:2])-[#6:7].[H]-[#8:6]-[H]

EVODEX.1-Cm95 - Reaction Operator Cm

[#8:2]=[#6:3]>>[#7]-[#6:3]-[H].[H]-[#8:2]-[H]

EVODEX.1-Nm108 - Reaction Operator Nm

[#6:3]-[#6:5](=[#8:6])-[#6:7]>>[H]-[#7](-[H])-[#6:5](-[H])(-[#6:3])-[#6:7].[H]-[#8:6]-[H]

Source Full Reactions

EVODEX.1-R889

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