SMIRKS
[H]OP(=O)(O[H])O[P:40]([O:39][P:36]([O:35][C:34]([C@@:33]1([H:66])[O:32][C@:31]([N:30]2:[C:26]3:[N:25]:[C:24]([H:57]):[N:23]:[C:22]([N:21]([H:71])[H:72]):[C:27]:3:[N:28]:[C:29]:2[H:58])([H:59])[C@@:50]([O:51][H:69])([H:70])[C@@:48]1([O:49][H:67])[H:68])([H:64])[H:65])(=[O:37])[O:38][H:60])(=[O:41])[O:42][H:61].[N:6]([C@@:7]([C:8]([C:9]1:[C:10]([H:73]):[N:11]([H:74]):[C:12]2:[C:13]([H:75]):[C:14]([H:76]):[C:15]([H:77]):[C:16]([H:78]):[C:17]:1:2)([H:79])[H:80])([C:18](=[O:19])[O:20][H:81])[H:82])([H:83])[H:84]>>[H]OC(=O)C([H])([H])N([H])[C:18]([C@@:7]([N:6]([H:83])[H:84])([C:8]([C:9]1:[C:10]([H:73]):[N:11]([H:74]):[C:12]2:[C:13]([H:75]):[C:14]([H:76]):[C:15]([H:77]):[C:16]([H:78]):[C:17]:1:2)([H:79])[H:80])[H:82])=[O:19].[O:20]([P:40]([O:39][P:36]([O:35][C:34]([C@@:33]1([H:66])[O:32][C@:31]([N:30]2:[C:26]3:[N:25]:[C:24]([H:57]):[N:23]:[C:22]([N:21]([H:71])[H:72]):[C:27]:3:[N:28]:[C:29]:2[H:58])([H:59])[C@@:50]([O:51][H:69])([H:70])[C@@:48]1([O:49][H:67])[H:68])([H:64])[H:65])(=[O:37])[O:38][H:60])(=[O:41])[O:42][H:61])[H:81]
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-R7807
[H][N:1]([C:2]([C:3](=[O:4])[O:5][H:52])([H:53])[H:54])[H:55].[N:21]([C:22]1:[N:23]:[C:24]([H:57]):[N:25]:[C:26]2:[C:27]:1:[N:28]:[C:29]([H:58]):[N:30]:2[C@:31]1([H:59])[O:32][C@@:33]([C:34]([O:35][P:36](=[O:37])([O:38][H:60])[O:39][P:40](=[O:41])([O:42][H:61])[O:43][P:44](=[O:45])([O:46][H:62])[O:47][H:63])([H:64])[H:65])([H:66])[C@:48]([O:49][H:67])([H:68])[C@:50]1([O:51][H:69])[H:70])([H:71])[H:72].[N:6]([C@@:7]([C:8]([C:9]1:[C:10]([H:73]):[N:11]([H:74]):[C:12]2:[C:13]([H:75]):[C:14]([H:76]):[C:15]([H:77]):[C:16]([H:78]):[C:17]:1:2)([H:79])[H:80])([C:18](=[O:19])[O:20][H:81])[H:82])([H:83])[H:84]>>[N:1]([C:2]([C:3](=[O:4])[O:5][H:52])([H:53])[H:54])([C:18]([C@@:7]([N:6]([H:83])[H:84])([C:8]([C:9]1:[C:10]([H:73]):[N:11]([H:74]):[C:12]2:[C:13]([H:75]):[C:14]([H:76]):[C:15]([H:77]):[C:16]([H:78]):[C:17]:1:2)([H:79])[H:80])[H:82])=[O:19])[H:55].[O:20]([P:40]([O:39][P:36]([O:35][C:34]([C@@:33]1([H:66])[O:32][C@:31]([N:30]2:[C:26]3:[N:25]:[C:24]([H:57]):[N:23]:[C:22]([N:21]([H:71])[H:72]):[C:27]:3:[N:28]:[C:29]:2[H:58])([H:59])[C@@:50]([O:51][H:69])([H:70])[C@@:48]1([O:49][H:67])[H:68])([H:64])[H:65])(=[O:37])[O:38][H:60])(=[O:41])[O:42][H:61])[H:81].[H][O:43][P:44](=[O:45])([O:46][H:62])[O:47][H:63]