SMIRKS
[H]OP(=O)(O[H])O[P:34]([O:33][P:30]([O:29][C:28]([C@@:27]1([H:55])[O:26][C@:25]([N:24]2:[C:20]3:[N:19]:[C:18]([H:46]):[N:17]:[C:16]([N:15]([H:60])[H:61]):[C:21]:3:[N:22]:[C:23]:2[H:47])([H:48])[C@@:44]([O:45][H:58])([H:59])[C@@:42]1([O:43][H:56])[H:57])([H:53])[H:54])(=[O:31])[O:32][H:49])(=[O:35])[O:36][H:50].[N:8]([C@@:9]([C:10]([S:11][H:69])([H:70])[H:71])([C:12](=[O:13])[O:14][H:72])[H:73])([H:74])[H:75]>>[H]OC(=O)[C@@]([H])(N([H])[C:12]([C@@:9]([N:8]([H:74])[H:75])([C:10]([S:11][H:69])([H:70])[H:71])[H:73])=[O:13])C([H])([H])O[H].[O:14]([P:34]([O:33][P:30]([O:29][C:28]([C@@:27]1([H:55])[O:26][C@:25]([N:24]2:[C:20]3:[N:19]:[C:18]([H:46]):[N:17]:[C:16]([N:15]([H:60])[H:61]):[C:21]:3:[N:22]:[C:23]:2[H:47])([H:48])[C@@:44]([O:45][H:58])([H:59])[C@@:42]1([O:43][H:56])[H:57])([H:53])[H:54])(=[O:31])[O:32][H:49])(=[O:35])[O:36][H:50])[H:72]
Derived Operators
EVODEX.1-F454 - Elemental Balance
| P | -1 |
| O | -1 |
| C | 3 |
| N | 1 |
| H | 4 |
EVODEX.1-M437 - Mass Difference
7.0657200000000016
EVODEX.1-E1263 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#8:44]-[H:107].([#8:70]-[#15:71](=[#8:72])(-[#8:73])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:80]-[#6@@:79](-[#6@@:64])(-[H:132])-[#6@:81](-[#6@:62])(-[#8:82])-[H:134])>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6](-[#6](-[#8]-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].([#8:44](-[#15:71](-[#8:70])(=[#8:72])-[#8:73])-[H:107].[#8:82]-[#6@:81](-[#6@:62])(-[H:134])-[#6@@:79](-[#6@@:64])(-[#8:80])-[H:132])
EVODEX.1-C828 - Reaction Operator C
[#6:7]-[#8:9].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:36]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:7])-[#6](-[H])(-[H])-[#8]-[H].[#8:9]-[#15:36]
EVODEX.1-N1039 - Reaction Operator N
[#6:7](-[#6@:5])(=[#8:8])-[#8:9]-[H:53].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:36](-[#8:35])(=[#8:37])-[#8:38]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:7](-[#6@:5])=[#8:8])-[#6](-[H])(-[H])-[#8]-[H].[#8:9](-[#15:36](-[#8:35])(=[#8:37])-[#8:38])-[H:53]
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-R7834
[N:15]([C:16]1:[N:17]:[C:18]([H:46]):[N:19]:[C:20]2:[C:21]:1:[N:22]:[C:23]([H:47]):[N:24]:2[C@:25]1([H:48])[O:26][C@@:27]([C:28]([O:29][P:30](=[O:31])([O:32][H:49])[O:33][P:34](=[O:35])([O:36][H:50])[O:37][P:38](=[O:39])([O:40][H:51])[O:41][H:52])([H:53])[H:54])([H:55])[C@:42]([O:43][H:56])([H:57])[C@:44]1([O:45][H:58])[H:59])([H:60])[H:61].[H][N:1]([C@@:2]([C:3]([O:4][H:62])([H:63])[H:64])([C:5](=[O:6])[O:7][H:65])[H:66])[H:67].[N:8]([C@@:9]([C:10]([S:11][H:69])([H:70])[H:71])([C:12](=[O:13])[O:14][H:72])[H:73])([H:74])[H:75]>>[N:1]([C@@:2]([C:3]([O:4][H:62])([H:63])[H:64])([C:5](=[O:6])[O:7][H:65])[H:66])([C:12]([C@@:9]([N:8]([H:74])[H:75])([C:10]([S:11][H:69])([H:70])[H:71])[H:73])=[O:13])[H:67].[O:14]([P:34]([O:33][P:30]([O:29][C:28]([C@@:27]1([H:55])[O:26][C@:25]([N:24]2:[C:20]3:[N:19]:[C:18]([H:46]):[N:17]:[C:16]([N:15]([H:60])[H:61]):[C:21]:3:[N:22]:[C:23]:2[H:47])([H:48])[C@@:44]([O:45][H:58])([H:59])[C@@:42]1([O:43][H:56])[H:57])([H:53])[H:54])(=[O:31])[O:32][H:49])(=[O:35])[O:36][H:50])[H:72].[H][O:37][P:38](=[O:39])([O:40][H:51])[O:41][H:52]