SMIRKS
[H]OP(=O)(O[H])OP(=O)(O[H])O[P:27]([O:26][C:25]([C@@:24]1([H:55])[O:23][C@:22]([N:21]2:[C:20]([H:47]):[C:19]([H:46]):[C:18](=[O:17]):[N:45]([H:60]):[C:43]:2=[O:44])([H:48])[C@@:41]([O:42][H:58])([H:59])[C@@:39]1([O:40][H:56])[H:57])([H:53])[H:54])(=[O:28])[O:29][H:49].[H][O:5][C@:4]1([C:2](=[O:1])[O:3][H:61])[C:6]([H:63])([H:64])[C@:7]([O:8][H:65])([H:66])[C@:9]([O:10][H:67])([H:68])[C@:11]([C@:12]([O:13][H:69])([C:14]([O:15][H:70])([H:71])[H:72])[H:73])([H:74])[O:16]1>>[O:1]=[C:2]([O:3][H:61])[C@@:4]1([O:5][P:27]([O:26][C:25]([C@@:24]2([H:55])[O:23][C@:22]([N:21]3:[C:20]([H:47]):[C:19]([H:46]):[C:18](=[O:17]):[N:45]([H:60]):[C:43]:3=[O:44])([H:48])[C@@:41]([O:42][H:58])([H:59])[C@@:39]2([O:40][H:56])[H:57])([H:53])[H:54])(=[O:28])[O:29][H:49])[C:6]([H:63])([H:64])[C@:7]([O:8][H:65])([H:66])[C@:9]([O:10][H:67])([H:68])[C@:11]([C@:12]([O:13][H:69])([C:14]([O:15][H:70])([H:71])[H:72])[H:73])([H:74])[O:16]1
Derived Operators
EVODEX.1-F111 - Elemental Balance
| P | -2 |
| O | -7 |
| H | -4 |
EVODEX.1-M8 - Mass Difference
-177.94322
EVODEX.1-E699 - Reaction Operator E
[#6:8]-[#8:10]-[H].([#8:25]-[#15:26](=[#8:27])(-[#8:28])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:39]-[#6@@:38](-[#6@@:23])(-[H:69])-[#6@:40](-[#6@:21])(-[#8:41])-[H:71])>>([#6:8]-[#8:10]-[#15:26](-[#8:25])(=[#8:27])-[#8:28].[#8:41]-[#6@:40](-[#6@:21])(-[H:71])-[#6@@:38](-[#6@@:23])(-[#8:39])-[H:69])
EVODEX.1-C1343 - Reaction Operator C
[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:27].[H]-[#8:5]-[#6@:4]>>[#8:5](-[#6@@:4])-[#15:27]
EVODEX.1-N1703 - Reaction Operator N
[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:27](-[#8:26])(=[#8:28])-[#8:29].[H]-[#8:5]-[#6@:4](-[#6:2])(-[#6:6])-[#8:16]>>[#6:2]-[#6@@:4](-[#8:5]-[#15:27](-[#8:26])(=[#8:28])-[#8:29])(-[#6:6])-[#8:16]
EVODEX.1-Em5 - Reaction Operator Em
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
EVODEX.1-Nm6 - Reaction Operator Nm
[#15]-[#8]-[#15:16](-[#8:15])(=[#8:17])-[#8:18].[H]-[#8:34]-[#6:33]>>[#8:15]-[#15:16](=[#8:17])(-[#8:18])-[#8:34]-[#6:33]
Source Full Reactions
EVODEX.1-R4426
[O:17]=[C:18]1:[C:19]([H:46]):[C:20]([H:47]):[N:21]([C@:22]2([H:48])[O:23][C@@:24]([C:25]([O:26][P:27](=[O:28])([O:29][H:49])[O:30][P:31](=[O:32])([O:33][H:50])[O:34][P:35](=[O:36])([O:37][H:51])[O:38][H:52])([H:53])[H:54])([H:55])[C@:39]([O:40][H:56])([H:57])[C@:41]2([O:42][H:58])[H:59]):[C:43](=[O:44]):[N:45]:1[H:60].[H][O:5][C@:4]1([C:2](=[O:1])[O:3][H:61])[C:6]([H:63])([H:64])[C@:7]([O:8][H:65])([H:66])[C@:9]([O:10][H:67])([H:68])[C@:11]([C@:12]([O:13][H:69])([C:14]([O:15][H:70])([H:71])[H:72])[H:73])([H:74])[O:16]1>>[O:1]=[C:2]([O:3][H:61])[C@@:4]1([O:5][P:27]([O:26][C:25]([C@@:24]2([H:55])[O:23][C@:22]([N:21]3:[C:20]([H:47]):[C:19]([H:46]):[C:18](=[O:17]):[N:45]([H:60]):[C:43]:3=[O:44])([H:48])[C@@:41]([O:42][H:58])([H:59])[C@@:39]2([O:40][H:56])[H:57])([H:53])[H:54])(=[O:28])[O:29][H:49])[C:6]([H:63])([H:64])[C@:7]([O:8][H:65])([H:66])[C@:9]([O:10][H:67])([H:68])[C@:11]([C@:12]([O:13][H:69])([C:14]([O:15][H:70])([H:71])[H:72])[H:73])([H:74])[O:16]1.[H][O:30][P:31](=[O:32])([O:33][H:50])[O:34][P:35](=[O:36])([O:37][H:51])[O:38][H:52]