SMIRKS
[H]OP(=O)(O[H])O[P:36]([O:35][P:32]([O:31][C:30]([C@@:29]1([H:57])[O:28][C@:27]([N:26]2:[C:22]3:[N:21]:[C:20]([H:48]):[N:19]:[C:18]([N:17]([H:62])[H:63]):[C:23]:3:[N:24]:[C:25]:2[H:49])([H:50])[C@@:46]([O:47][H:60])([H:61])[C@@:44]1([O:45][H:58])[H:59])([H:55])[H:56])(=[O:33])[O:34][H:51])(=[O:37])[O:38][H:52].[N:6]([C@@:7]([C:8]([C:9]1:[C:10]([H:69]):[N:11]([H:70]):[C:12]([H:71]):[N:13]:1)([H:72])[H:73])([C:14](=[O:15])[O:16][H:74])[H:75])([H:76])[H:77]>>[H]OC(=O)C([H])([H])N([H])[C:14]([C@@:7]([N:6]([H:76])[H:77])([C:8]([C:9]1:[C:10]([H:69]):[N:11]([H:70]):[C:12]([H:71]):[N:13]:1)([H:72])[H:73])[H:75])=[O:15].[O:16]([P:36]([O:35][P:32]([O:31][C:30]([C@@:29]1([H:57])[O:28][C@:27]([N:26]2:[C:22]3:[N:21]:[C:20]([H:48]):[N:19]:[C:18]([N:17]([H:62])[H:63]):[C:23]:3:[N:24]:[C:25]:2[H:49])([H:50])[C@@:46]([O:47][H:60])([H:61])[C@@:44]1([O:45][H:58])[H:59])([H:55])[H:56])(=[O:33])[O:34][H:51])(=[O:37])[O:38][H:52])[H:74]
Derived Operators
EVODEX.1-F560 - Elemental Balance
| P | -1 |
| O | -2 |
| C | 2 |
| N | 1 |
| H | 2 |
EVODEX.1-M528 - Mass Difference
-22.94484
EVODEX.1-E1383 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#8:44]-[H:105].([#8:68]-[#15:69](=[#8:70])(-[#8:71])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:78]-[#6@@:77](-[#6@@:62])(-[H:128])-[#6@:79](-[#6@:60])(-[#8:80])-[H:130])>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6](-[#6](=[#8])-[#8]-[H])(-[H])-[H])-[H].([#8:44](-[#15:69](-[#8:68])(=[#8:70])-[#8:71])-[H:105].[#8:80]-[#6@:79](-[#6@:60])(-[H:130])-[#6@@:77](-[#6@@:62])(-[#8:78])-[H:128])
EVODEX.1-C814 - Reaction Operator C
[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:36].[#6:14]-[#8:16]>>[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6:14].[#8:16]-[#15:36]
EVODEX.1-N1025 - Reaction Operator N
[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:36](-[#8:35])(=[#8:37])-[#8:38].[#6:14](-[#6@@:7])(=[#8:15])-[#8:16]-[H:74]>>[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#7](-[H])-[#6:14](-[#6@@:7])=[#8:15].[#8:16](-[#15:36](-[#8:35])(=[#8:37])-[#8:38])-[H:74]
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-R7859
[N:17]([C:18]1:[N:19]:[C:20]([H:48]):[N:21]:[C:22]2:[C:23]:1:[N:24]:[C:25]([H:49]):[N:26]:2[C@:27]1([H:50])[O:28][C@@:29]([C:30]([O:31][P:32](=[O:33])([O:34][H:51])[O:35][P:36](=[O:37])([O:38][H:52])[O:39][P:40](=[O:41])([O:42][H:53])[O:43][H:54])([H:55])[H:56])([H:57])[C@:44]([O:45][H:58])([H:59])[C@:46]1([O:47][H:60])[H:61])([H:62])[H:63].[H][N:1]([C:2]([C:3](=[O:4])[O:5][H:64])([H:65])[H:66])[H:67].[N:6]([C@@:7]([C:8]([C:9]1:[C:10]([H:69]):[N:11]([H:70]):[C:12]([H:71]):[N:13]:1)([H:72])[H:73])([C:14](=[O:15])[O:16][H:74])[H:75])([H:76])[H:77]>>[N:1]([C:2]([C:3](=[O:4])[O:5][H:64])([H:65])[H:66])([C:14]([C@@:7]([N:6]([H:76])[H:77])([C:8]([C:9]1:[C:10]([H:69]):[N:11]([H:70]):[C:12]([H:71]):[N:13]:1)([H:72])[H:73])[H:75])=[O:15])[H:67].[O:16]([P:36]([O:35][P:32]([O:31][C:30]([C@@:29]1([H:57])[O:28][C@:27]([N:26]2:[C:22]3:[N:21]:[C:20]([H:48]):[N:19]:[C:18]([N:17]([H:62])[H:63]):[C:23]:3:[N:24]:[C:25]:2[H:49])([H:50])[C@@:46]([O:47][H:60])([H:61])[C@@:44]1([O:45][H:58])[H:59])([H:55])[H:56])(=[O:33])[O:34][H:51])(=[O:37])[O:38][H:52])[H:74].[H][O:39][P:40](=[O:41])([O:42][H:53])[O:43][H:54]