SMIRKS
[N:1]([C:2](=[O:3])[C:4]1:[C:5]([H:54]):[C:6]([H:55]):[C:7]([H:56]):[N+:8]([C@:9]2([H:57])[O:10][C@@:11]([C:12]([O:13][P:14](=[O:15])([O:16][H:58])[O:17][P:18](=[O:19])([O:20][H:59])[O:21][C:22]([C@@:23]3([H:60])[O:24][C@:25]([N:26]4:[C:27]([H:61]):[N:28]:[C:29]5:[C:30](=[O:31]):[N:32]([H:62]):[C:33]([H:63]):[N:34]:[C:35]:4:5)([H:64])[C@@:36]([O:37][H:65])([H:66])[C@@:38]3([O:39][H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[C@:40]([O:41][H:74])([H:75])[C@:42]2([O:43][H:76])[H:77]):[C:44]:1[H:78])([H:79])[H:80]>>[H][O:17][P:14]([O:13][C:12]([C@@:11]1([H:73])[O:10][C@:9]([N+:8]2:[C:7]([H:56]):[C:6]([H:55]):[C:5]([H:54]):[C:4]([C:2]([N:1]([H:79])[H:80])=[O:3]):[C:44]:2[H:78])([H:57])[C@@:42]([O:43][H:76])([H:77])[C@@:40]1([O:41][H:74])[H:75])([H:71])[H:72])(=[O:15])[O:16][H:58].[H]OP(=O)(O[H])OP(=O)(O[H])O[P:18](=[O:19])([O:20][H:59])[O:21][C:22]([C@@:23]1([H:60])[O:24][C@:25]([N:26]2:[C:27]([H:61]):[N:28]:[C:29]3:[C:30](=[O:31]):[N:32]([H:62]):[C:33]([H:63]):[N:34]:[C:35]:2:3)([H:64])[C@@:36]([O:37][H:65])([H:66])[C@@:38]1([O:39][H:67])[H:68])([H:69])[H:70]
Derived Operators
EVODEX.1-F131 - Elemental Balance
| P | 2 |
| O | 7 |
| H | 4 |
EVODEX.1-M65 - Mass Difference
177.94322
EVODEX.1-E771 - Reaction Operator E
[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:19]-[#15:20]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:19](-[#15:20])-[H]
EVODEX.1-C1341 - Reaction Operator C
([#8:17]-[#15:18].[#6@:40]-[#6@:42])>>([H]-[#8:17].[#6@@:42]-[#6@@:40]).[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:18]
EVODEX.1-N1696 - Reaction Operator N
([#15:14]-[#8:17]-[#15:18](=[#8:19])(-[#8:20])-[#8:21].[#8:41]-[#6@@:40](-[#6@@:11])(-[H:75])-[#6@:42](-[#6@:9])(-[#8:43])-[H:77])>>([H]-[#8:17]-[#15:14].[#8:43]-[#6@:42](-[#6@:9])(-[H:77])-[#6@@:40](-[#6@@:11])(-[#8:41])-[H:75]).[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:18](=[#8:19])(-[#8:20])-[#8:21]
EVODEX.1-Em36 - Reaction Operator Em
[#8:7]-[#15:8](=[#8:9])(-[#8:10])-[#8:11]-[#15:12]>>[#15]-[#8]-[#15:8](-[#8:7])(=[#8:9])-[#8:10].[H]-[#8:11]-[#15:12]
EVODEX.1-Nm39 - Reaction Operator Nm
[#8:7]-[#15:8](=[#8:9])(-[#8:10])-[#8:11]-[#15:12]>>[#15]-[#8]-[#15:8](-[#8:7])(=[#8:9])-[#8:10].[H]-[#8:11]-[#15:12]
Source Full Reactions
EVODEX.1-R4364
[N:1]([C:2](=[O:3])[C:4]1:[C:5]([H:54]):[C:6]([H:55]):[C:7]([H:56]):[N+:8]([C@:9]2([H:57])[O:10][C@@:11]([C:12]([O:13][P:14](=[O:15])([O:16][H:58])[O:17][P:18](=[O:19])([O:20][H:59])[O:21][C:22]([C@@:23]3([H:60])[O:24][C@:25]([N:26]4:[C:27]([H:61]):[N:28]:[C:29]5:[C:30](=[O:31]):[N:32]([H:62]):[C:33]([H:63]):[N:34]:[C:35]:4:5)([H:64])[C@@:36]([O:37][H:65])([H:66])[C@@:38]3([O:39][H:67])[H:68])([H:69])[H:70])([H:71])[H:72])([H:73])[C@:40]([O:41][H:74])([H:75])[C@:42]2([O:43][H:76])[H:77]):[C:44]:1[H:78])([H:79])[H:80].[H][O:47][P:46](=[O:45])([O:48][H:82])[O:49][P:50](=[O:51])([O:52][H:83])[O:53][H:84]>>[H][O:17][P:14]([O:13][C:12]([C@@:11]1([H:73])[O:10][C@:9]([N+:8]2:[C:7]([H:56]):[C:6]([H:55]):[C:5]([H:54]):[C:4]([C:2]([N:1]([H:79])[H:80])=[O:3]):[C:44]:2[H:78])([H:57])[C@@:42]([O:43][H:76])([H:77])[C@@:40]1([O:41][H:74])[H:75])([H:71])[H:72])(=[O:15])[O:16][H:58].[P:18](=[O:19])([O:20][H:59])([O:21][C:22]([C@@:23]1([H:60])[O:24][C@:25]([N:26]2:[C:27]([H:61]):[N:28]:[C:29]3:[C:30](=[O:31]):[N:32]([H:62]):[C:33]([H:63]):[N:34]:[C:35]:2:3)([H:64])[C@@:36]([O:37][H:65])([H:66])[C@@:38]1([O:39][H:67])[H:68])([H:69])[H:70])[O:47][P:46](=[O:45])([O:48][H:82])[O:49][P:50](=[O:51])([O:52][H:83])[O:53][H:84]