SMIRKS
[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])[O:13][P:10]([O:9][C:8]([C@@:7]1([H:72])[O:6][C@:5]([N+:4]2:[C:3]([H:53]):[N:2]([C:1]([H:80])([H:81])[H:82]):[C:51]3:[C:44]:2:[N:45]:[C:46]([N:47]([H:77])[H:78]):[N:48]([H:79]):[C:49]:3=[O:50])([H:54])[C@@:42]([O:43][H:75])([H:76])[C@@:40]1([O:41][H:73])[H:74])([H:70])[H:71])(=[O:11])[O:12][H:55]>>[H][O:13][P:10]([O:9][C:8]([C@@:7]1([H:72])[O:6][C@:5]([N+:4]2:[C:3]([H:53]):[N:2]([C:1]([H:80])([H:81])[H:82]):[C:51]3:[C:44]:2:[N:45]:[C:46]([N:47]([H:77])[H:78]):[N:48]([H:79]):[C:49]:3=[O:50])([H:54])[C@@:42]([O:43][H:75])([H:76])[C@@:40]1([O:41][H:73])[H:74])([H:70])[H:71])(=[O:11])[O:12][H:55]
Derived Operators
EVODEX.1-F110 - Elemental Balance
| P | -2 |
| O | -9 |
| C | -10 |
| N | -5 |
| H | -13 |
EVODEX.1-M63 - Mass Difference
-409.01899
EVODEX.1-E694 - Reaction Operator E
[#7](-[#6]1:[#7]:[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6]1(-[H])-[#8]-[#6](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:23]-[#15:24])(-[H])-[H])(-[H])-[#6](-[#8]-[H])(-[H])-[#6]-1(-[#8]-[H])-[H])(-[H])-[H]>>[#8:23](-[#15:24])-[H]
EVODEX.1-C470 - Reaction Operator C
[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:13]>>[H]-[#8:13]
EVODEX.1-N573 - Reaction Operator N
[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:13]-[#15:10]>>[H]-[#8:13]-[#15:10]
EVODEX.1-Em35 - Reaction Operator Em
[#8]-[#15](=[#8])(-[#8])-[#8:50]-[#15:51]>>[H]-[#8:50]-[#15:51]
EVODEX.1-Nm37 - Reaction Operator Nm
[#8]-[#15](=[#8])(-[#8])-[#8:50]-[#15:51]>>[H]-[#8:50]-[#15:51]
Source Full Reactions
EVODEX.1-R6631
[H][O:20][P:18]([O:17][P:14]([O:13][P:10]([O:9][C:8]([C@@:7]1([H:72])[O:6][C@:5]([N+:4]2:[C:3]([H:53]):[N:2]([C:1]([H:80])([H:81])[H:82]):[C:51]3:[C:44]:2:[N:45]:[C:46]([N:47]([H:77])[H:78]):[N:48]([H:79]):[C:49]:3=[O:50])([H:54])[C@@:42]([O:43][H:75])([H:76])[C@@:40]1([O:41][H:73])[H:74])([H:70])[H:71])(=[O:11])[O:12][H:55])(=[O:15])[O:16][H:56])(=[O:19])[O:21][C:22]([C@@:23]1([H:58])[O:24][C@:25]([N:26]2:[C:27]([H:59]):[N:28]:[C:29]3:[C:30]([N:31]([H:60])[H:61]):[N:32]:[C:33]([H:62]):[N:34]:[C:35]:2:3)([H:63])[C@@:36]([O:37][H:64])([H:65])[C@@:38]1([O:39][H:66])[H:67])([H:68])[H:69].[H][O:52][H:83]>>[H][O:13][P:10]([O:9][C:8]([C@@:7]1([H:72])[O:6][C@:5]([N+:4]2:[C:3]([H:53]):[N:2]([C:1]([H:80])([H:81])[H:82]):[C:51]3:[C:44]:2:[N:45]:[C:46]([N:47]([H:77])[H:78]):[N:48]([H:79]):[C:49]:3=[O:50])([H:54])[C@@:42]([O:43][H:75])([H:76])[C@@:40]1([O:41][H:73])[H:74])([H:70])[H:71])(=[O:11])[O:12][H:55].[H][O:17][P:18](=[O:19])([O:20][P:14](=[O:15])([O:16][H:56])[O:52][H:83])[O:21][C:22]([C@@:23]1([H:58])[O:24][C@:25]([N:26]2:[C:27]([H:59]):[N:28]:[C:29]3:[C:30]([N:31]([H:60])[H:61]):[N:32]:[C:33]([H:62]):[N:34]:[C:35]:2:3)([H:63])[C@@:36]([O:37][H:64])([H:65])[C@@:38]1([O:39][H:66])[H:67])([H:68])[H:69]