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[P:24](=[O:25])([O:26][H:54])[O:27][H:55].[H][O:44][C:43]([C@@:42]1([H:72])[O:41][C@:40]([N:39]2:[C:33](=[O:32]):[N:34]([H:65]):[C:35](=[S:36]):[C:37]([H:66]):[C:38]:2[H:67])([H:68])[C@@:47]([O:48][H:75])([H:76])[C@@:45]1([O:46][H:73])[H:74])([H:70])[H:71]>>[P:24](=[O:25])([O:26][H:54])([O:27][H:55])[O:44][C:43]([C@@:42]1([H:72])[O:41][C@:40]([N:39]2:[C:33](=[O:32]):[N:34]([H:65]):[C:35](=[S:36]):[C:37]([H:66]):[C:38]:2[H:67])([H:68])[C@@:47]([O:48][H:75])([H:76])[C@@:45]1([O:46][H:73])[H:74])([H:70])[H:71]
Derived Operators
EVODEX.1-F125 - Elemental Balance
| P | -2 |
| O | -10 |
| C | -10 |
| N | -5 |
| H | -15 |
EVODEX.1-M11 - Mass Difference
-427.02955
EVODEX.1-C43 - Reaction Operator C
[H]-[#8:8].[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]-[#15:33]>>[#8:8]-[#15:33]
EVODEX.1-N16 - Reaction Operator N
[H]-[#8:56]-[#6:55].[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]-[#15:80](=[#8:81])(-[#8:82])-[#8:83]>>[#6:55]-[#8:56]-[#15:80](=[#8:81])(-[#8:82])-[#8:83]
EVODEX.1-Em5 - Reaction Operator Em
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
EVODEX.1-Nm6 - Reaction Operator Nm
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
Source Full Reactions
EVODEX.1-R4055
[N:1]([C:2]1:[N:3]:[C:4]([H:49]):[N:5]:[C:6]2:[C:7]:1:[N:8]:[C:9]([H:50]):[N:10]:2[C@:11]1([H:51])[O:12][C@@:13]([C:14]([O:15][P:16](=[O:17])([O:18][H:52])[O:19][P:20](=[O:21])([O:22][H:53])[O:23][P:24](=[O:25])([O:26][H:54])[O:27][H:55])([H:56])[H:57])([H:58])[C@:28]([O:29][H:59])([H:60])[C@:30]1([O:31][H:61])[H:62])([H:63])[H:64].[H][O:44][C:43]([C@@:42]1([H:72])[O:41][C@:40]([N:39]2:[C:33](=[O:32]):[N:34]([H:65]):[C:35](=[S:36]):[C:37]([H:66]):[C:38]:2[H:67])([H:68])[C@@:47]([O:48][H:75])([H:76])[C@@:45]1([O:46][H:73])[H:74])([H:70])[H:71]>>[H][O:23][P:20]([O:19][P:16]([O:15][C:14]([C@@:13]1([H:58])[O:12][C@:11]([N:10]2:[C:6]3:[N:5]:[C:4]([H:49]):[N:3]:[C:2]([N:1]([H:63])[H:64]):[C:7]:3:[N:8]:[C:9]:2[H:50])([H:51])[C@@:30]([O:31][H:61])([H:62])[C@@:28]1([O:29][H:59])[H:60])([H:56])[H:57])(=[O:17])[O:18][H:52])(=[O:21])[O:22][H:53].[P:24](=[O:25])([O:26][H:54])([O:27][H:55])[O:44][C:43]([C@@:42]1([H:72])[O:41][C@:40]([N:39]2:[C:33](=[O:32]):[N:34]([H:65]):[C:35](=[S:36]):[C:37]([H:66]):[C:38]:2[H:67])([H:68])[C@@:47]([O:48][H:75])([H:76])[C@@:45]1([O:46][H:73])[H:74])([H:70])[H:71]