SMIRKS
[H]OP(=O)(O[H])OP(=O)(O[H])O[P:33]([O:32][C:31]([C@@:30]1([H:65])[O:29][C@:28]([N:27]2:[C:23]3:[N:22]:[C:21]([H:56]):[N:20]:[C:19]([N:18]([H:70])[H:71]):[C:24]:3:[N:25]:[C:26]:2[H:57])([H:58])[C@@:47]([O:48][H:68])([H:69])[C@@:45]1([O:46][H:66])[H:67])([H:63])[H:64])(=[O:34])[O:35][H:59].[H][N:1]([C:2]([C:3]([C:4]1:[N:5]:[C:6]([H:72]):[N:7]:[N:8]:1[H:73])([H:74])[H:75])([C:9](=[O:10])[O:11][H:76])[H:77])[H:78]>>[H]N([H])C([H])([H])C([H])([H])C(=O)[N:1]([C:2]([C:3]([C:4]1:[N:5]:[C:6]([H:72]):[N:7]:[N:8]:1[H:73])([H:74])[H:75])([C:9](=[O:10])[O:11][H:76])[H:77])[H:78].[H]O[P:33]([O:32][C:31]([C@@:30]1([H:65])[O:29][C@:28]([N:27]2:[C:23]3:[N:22]:[C:21]([H:56]):[N:20]:[C:19]([N:18]([H:70])[H:71]):[C:24]:3:[N:25]:[C:26]:2[H:57])([H:58])[C@@:47]([O:48][H:68])([H:69])[C@@:45]1([O:46][H:66])[H:67])([H:63])[H:64])(=[O:34])[O:35][H:59]
Derived Operators
EVODEX.1-F449 - Elemental Balance
| P | -2 |
| O | -5 |
| C | 3 |
| N | 1 |
| H | 3 |
EVODEX.1-M432 - Mass Difference
-88.89551
EVODEX.1-E1258 - Reaction Operator E
([#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:41]-[#6@@:40](-[#6@@:25])(-[H:58])-[#6@:42](-[#6@:23])(-[#8:43])-[H:60]).[#7:7](-[#6@@:8])(-[H:77])-[H]>>[#7](-[#6](-[#6](-[#6](=[#8])-[#7:7](-[#6@@:8])-[H:77])(-[H])-[H])(-[H])-[H])(-[H])-[H].([#8]-[H].[#8:43]-[#6@:42](-[#6@:23])(-[H:60])-[#6@@:40](-[#6@@:25])(-[#8:41])-[H:58])
EVODEX.1-C798 - Reaction Operator C
[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8].[H]-[#7:7]>>[H]-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7:7].[H]-[#8]
EVODEX.1-N1009 - Reaction Operator N
[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8].[H]-[#7:7](-[#6@@:8])-[H:77]>>[H]-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7:7](-[#6@@:8])-[H:77].[H]-[#8]
Source Full Reactions
EVODEX.1-R7576
[N:12]([C:13]([C:14]([C:15](=[O:16])[O:17][H:49])([H:50])[H:51])([H:52])[H:53])([H:54])[H:55].[N:18]([C:19]1:[N:20]:[C:21]([H:56]):[N:22]:[C:23]2:[C:24]:1:[N:25]:[C:26]([H:57]):[N:27]:2[C@:28]1([H:58])[O:29][C@@:30]([C:31]([O:32][P:33](=[O:34])([O:35][H:59])[O:36][P:37](=[O:38])([O:39][H:60])[O:40][P:41](=[O:42])([O:43][H:61])[O:44][H:62])([H:63])[H:64])([H:65])[C@:45]([O:46][H:66])([H:67])[C@:47]1([O:48][H:68])[H:69])([H:70])[H:71].[H][N:1]([C:2]([C:3]([C:4]1:[N:5]:[C:6]([H:72]):[N:7]:[N:8]:1[H:73])([H:74])[H:75])([C:9](=[O:10])[O:11][H:76])[H:77])[H:78]>>[N:1]([C:2]([C:3]([C:4]1:[N:5]:[C:6]([H:72]):[N:7]:[N:8]:1[H:73])([H:74])[H:75])([C:9](=[O:10])[O:11][H:76])[H:77])([C:15]([C:14]([C:13]([N:12]([H:54])[H:55])([H:52])[H:53])([H:50])[H:51])=[O:16])[H:78].[O:17]([P:33]([O:32][C:31]([C@@:30]1([H:65])[O:29][C@:28]([N:27]2:[C:23]3:[N:22]:[C:21]([H:56]):[N:20]:[C:19]([N:18]([H:70])[H:71]):[C:24]:3:[N:25]:[C:26]:2[H:57])([H:58])[C@@:47]([O:48][H:68])([H:69])[C@@:45]1([O:46][H:66])[H:67])([H:63])[H:64])(=[O:34])[O:35][H:59])[H:49].[H][O:36][P:37](=[O:38])([O:39][H:60])[O:40][P:41](=[O:42])([O:43][H:61])[O:44][H:62]