SMIRKS
[H]OC([H])([H])[C@@]1([H])O[C@]([H])(OP(=O)(O[H])O[P:20]([O:19][C:18]([C@@:17]2([H:64])[O:16][C@:15]([N:14]3:[C:13]([H:47]):[C:12]([H:46]):[C:11](=[O:10]):[N:45]([H:69]):[C:43]:3=[O:44])([H:48])[C@@:41]([O:42][H:67])([H:68])[C@@:39]2([O:40][H:65])[H:66])([H:62])[H:63])(=[O:21])[O:22][H:49])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H].[H][O:7][P:6]([O:5][P:2](=[O:1])([O:3][H:70])[O:4][H:71])([O:8][H:73])=[S:9]>>[O:1]=[P:2]([O:3][H:70])([O:4][H:71])[O:5][P:6]([O:7][P:20]([O:19][C:18]([C@@:17]1([H:64])[O:16][C@:15]([N:14]2:[C:13]([H:47]):[C:12]([H:46]):[C:11](=[O:10]):[N:45]([H:69]):[C:43]:2=[O:44])([H:48])[C@@:41]([O:42][H:67])([H:68])[C@@:39]1([O:40][H:65])[H:66])([H:62])[H:63])(=[O:21])[O:22][H:49])([O:8][H:73])=[S:9]
Derived Operators
EVODEX.1-F314 - Elemental Balance
| P | -1 |
| O | -9 |
| C | -6 |
| H | -13 |
EVODEX.1-M328 - Mass Difference
-260.02969
EVODEX.1-E1087 - Reaction Operator E
([#8:19]-[#15:20](=[#8:21])(-[#8:22])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6@@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[H])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H].[#8:40]-[#6@@:39](-[#6@@:17])(-[H:66])-[#6@:41](-[#6@:15])(-[#8:42])-[H:68]).[#15:2]-[#8:3]-[H]>>([#15:2]-[#8:3]-[#15:20](-[#8:19])(=[#8:21])-[#8:22].[#8:42]-[#6@:41](-[#6@:15])(-[H:68])-[#6@@:39](-[#6@@:17])(-[#8:40])-[H:66])
EVODEX.1-C889 - Reaction Operator C
[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:28])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H].[H]-[#8:3]>>[#8:3]-[#15:28]
EVODEX.1-N1110 - Reaction Operator N
[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:28](-[#8:27])(=[#8:29])-[#8:30])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H].[H]-[#8:3]-[#15:2]>>[#15:2]-[#8:3]-[#15:28](-[#8:27])(=[#8:29])-[#8:30]
EVODEX.1-Em31 - Reaction Operator Em
[H]-[#8:27]-[#15:25].[#15]-[#8]-[#15:44](-[#8:43])(=[#8:45])-[#8:46]>>[#15:25]-[#8:27]-[#15:44](-[#8:43])(=[#8:45])-[#8:46]
EVODEX.1-Nm32 - Reaction Operator Nm
[H]-[#8:27]-[#15:25].[#15]-[#8]-[#15:44](-[#8:43])(=[#8:45])-[#8:46]>>[#15:25]-[#8:27]-[#15:44](-[#8:43])(=[#8:45])-[#8:46]
Source Full Reactions
EVODEX.1-R4500
[O:10]=[C:11]1:[C:12]([H:46]):[C:13]([H:47]):[N:14]([C@:15]2([H:48])[O:16][C@@:17]([C:18]([O:19][P:20](=[O:21])([O:22][H:49])[O:23][P:24](=[O:25])([O:26][H:50])[O:27][C@@:28]3([H:51])[O:29][C@@:30]([C:31]([O:32][H:52])([H:53])[H:54])([H:55])[C@:33]([O:34][H:56])([H:57])[C@@:35]([O:36][H:58])([H:59])[C@:37]3([O:38][H:60])[H:61])([H:62])[H:63])([H:64])[C@:39]([O:40][H:65])([H:66])[C@:41]2([O:42][H:67])[H:68]):[C:43](=[O:44]):[N:45]:1[H:69].[H][O:7][P:6]([O:5][P:2](=[O:1])([O:3][H:70])[O:4][H:71])([O:8][H:73])=[S:9]>>[O:1]=[P:2]([O:3][H:70])([O:4][H:71])[O:5][P:6]([O:7][P:20]([O:19][C:18]([C@@:17]1([H:64])[O:16][C@:15]([N:14]2:[C:13]([H:47]):[C:12]([H:46]):[C:11](=[O:10]):[N:45]([H:69]):[C:43]:2=[O:44])([H:48])[C@@:41]([O:42][H:67])([H:68])[C@@:39]1([O:40][H:65])[H:66])([H:62])[H:63])(=[O:21])[O:22][H:49])([O:8][H:73])=[S:9].[H][O:23][P:24](=[O:25])([O:26][H:50])[O:27][C@@:28]1([H:51])[O:29][C@@:30]([C:31]([O:32][H:52])([H:53])[H:54])([H:55])[C@:33]([O:34][H:56])([H:57])[C@@:35]([O:36][H:58])([H:59])[C@:37]1([O:38][H:60])[H:61]