SMIRKS
[C:10]([C@@:11]([N:12]([H:47])[H:48])([C:13](=[O:14])[O:15][H:49])[H:50])([H:51])([H:52])[H:53].[H]OP(=O)(O[H])O[P:35]([O:34][P:31]([O:30][C:29]([C@@:28]1([H:74])[O:27][C@:26]([N:25]2:[C:21]3:[N:20]:[C:19]([H:65]):[N:18]:[C:17]([N:16]([H:79])[H:80]):[C:22]:3:[N:23]:[C:24]:2[H:66])([H:67])[C@@:45]([O:46][H:77])([H:78])[C@@:43]1([O:44][H:75])[H:76])([H:72])[H:73])(=[O:32])[O:33][H:68])(=[O:36])[O:37][H:69]>>[H]OC(=O)[C@]([H])(N([H])[C:13]([C@@:11]([C:10]([H:51])([H:52])[H:53])([N:12]([H:47])[H:48])[H:50])=[O:14])C([H])([H])C([H])([H])SC([H])([H])[H].[O:15]([P:35]([O:34][P:31]([O:30][C:29]([C@@:28]1([H:74])[O:27][C@:26]([N:25]2:[C:21]3:[N:20]:[C:19]([H:65]):[N:18]:[C:17]([N:16]([H:79])[H:80]):[C:22]:3:[N:23]:[C:24]:2[H:66])([H:67])[C@@:45]([O:46][H:77])([H:78])[C@@:43]1([O:44][H:75])[H:76])([H:72])[H:73])(=[O:32])[O:33][H:68])(=[O:36])[O:37][H:69])[H:49]
Derived Operators
EVODEX.1-F421 - Elemental Balance
| P | -1 |
| O | -2 |
| C | 5 |
| S | 1 |
| N | 1 |
| H | 8 |
EVODEX.1-M409 - Mass Difference
51.07424
EVODEX.1-E1230 - Reaction Operator E
[#6:17](-[#6@:15])(=[#8:18])-[#8:19]-[H:64].([#8:38]-[#15:39](=[#8:40])(-[#8:41])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:48]-[#6@@:47](-[#6@@:32])(-[H:83])-[#6@:49](-[#6@:30])(-[#8:50])-[H:85])>>[#6](-[#16]-[#6](-[#6](-[#6@](-[#7](-[#6:17](-[#6@:15])=[#8:18])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])(-[H])-[H].([#8:19](-[#15:39](-[#8:38])(=[#8:40])-[#8:41])-[H:64].[#8:50]-[#6@:49](-[#6@:30])(-[H:85])-[#6@@:47](-[#6@@:32])(-[#8:48])-[H:83])
EVODEX.1-C824 - Reaction Operator C
[#6:17]-[#8:19].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:39]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:17])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6](-[H])(-[H])-[H].[#8:19]-[#15:39]
EVODEX.1-N1035 - Reaction Operator N
[#6:17](-[#6@:15])(=[#8:18])-[#8:19]-[H:64].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:39](-[#8:38])(=[#8:40])-[#8:41]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:17](-[#6@:15])=[#8:18])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6](-[H])(-[H])-[H].[#8:19](-[#15:39](-[#8:38])(=[#8:40])-[#8:41])-[H:64]
EVODEX.1-Em25 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
EVODEX.1-Nm25 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
Source Full Reactions
EVODEX.1-R7731
[C:10]([C@@:11]([N:12]([H:47])[H:48])([C:13](=[O:14])[O:15][H:49])[H:50])([H:51])([H:52])[H:53].[H][N:6]([C@:5]([C:4]([C:3]([S:2][C:1]([H:62])([H:63])[H:64])([H:60])[H:61])([H:58])[H:59])([C:7](=[O:8])[O:9][H:56])[H:57])[H:54].[N:16]([C:17]1:[N:18]:[C:19]([H:65]):[N:20]:[C:21]2:[C:22]:1:[N:23]:[C:24]([H:66]):[N:25]:2[C@:26]1([H:67])[O:27][C@@:28]([C:29]([O:30][P:31](=[O:32])([O:33][H:68])[O:34][P:35](=[O:36])([O:37][H:69])[O:38][P:39](=[O:40])([O:41][H:70])[O:42][H:71])([H:72])[H:73])([H:74])[C@:43]([O:44][H:75])([H:76])[C@:45]1([O:46][H:77])[H:78])([H:79])[H:80]>>[C:1]([S:2][C:3]([C:4]([C@@:5]([N:6]([C:13]([C@@:11]([C:10]([H:51])([H:52])[H:53])([N:12]([H:47])[H:48])[H:50])=[O:14])[H:54])([C:7](=[O:8])[O:9][H:56])[H:57])([H:58])[H:59])([H:60])[H:61])([H:62])([H:63])[H:64].[O:15]([P:35]([O:34][P:31]([O:30][C:29]([C@@:28]1([H:74])[O:27][C@:26]([N:25]2:[C:21]3:[N:20]:[C:19]([H:65]):[N:18]:[C:17]([N:16]([H:79])[H:80]):[C:22]:3:[N:23]:[C:24]:2[H:66])([H:67])[C@@:45]([O:46][H:77])([H:78])[C@@:43]1([O:44][H:75])[H:76])([H:72])[H:73])(=[O:32])[O:33][H:68])(=[O:36])[O:37][H:69])[H:49].[H][O:38][P:39](=[O:40])([O:41][H:70])[O:42][H:71]