SMIRKS
[H]OP(=O)(O[H])O[P:35]([O:34][P:31]([O:30][C:29]([C@@:28]1([H:56])[O:27][C@:26]([N:25]2:[C:21]3:[N:20]:[C:19]([H:47]):[N:18]:[C:17]([N:16]([H:61])[H:62]):[C:22]:3:[N:23]:[C:24]:2[H:48])([H:49])[C@@:45]([O:46][H:59])([H:60])[C@@:43]1([O:44][H:57])[H:58])([H:54])[H:55])(=[O:32])[O:33][H:50])(=[O:36])[O:37][H:51].[H][N:1]([C:2]([C:3](=[O:4])[O:5][H:63])([H:64])[H:65])[H:66].[N:6]([C@@:7]([C:8]([C:9]([C:10](=[O:11])[O:12][H:68])([H:69])[H:70])([H:71])[H:72])([C:13](=[O:14])[O:15][H:73])[H:74])([H:75])[H:76]>>[N:1]([C:2]([C:3](=[O:4])[O:5][H:63])([H:64])[H:65])([C:10]([C:9]([C:8]([C@:7]([N:6]([H:75])[H:76])([C:13](=[O:14])[O:15][H:73])[H:74])([H:71])[H:72])([H:69])[H:70])=[O:11])[H:66].[O:12]([P:35]([O:34][P:31]([O:30][C:29]([C@@:28]1([H:56])[O:27][C@:26]([N:25]2:[C:21]3:[N:20]:[C:19]([H:47]):[N:18]:[C:17]([N:16]([H:61])[H:62]):[C:22]:3:[N:23]:[C:24]:2[H:48])([H:49])[C@@:45]([O:46][H:59])([H:60])[C@@:43]1([O:44][H:57])[H:58])([H:54])[H:55])(=[O:32])[O:33][H:50])(=[O:36])[O:37][H:51])[H:68]
Derived Operators
EVODEX.1-F175 - Elemental Balance
| P | -1 |
| O | -4 |
| H | -3 |
EVODEX.1-M10 - Mass Difference
-97.97689
EVODEX.1-E855 - Reaction Operator E
[#7:11]-[#6@@:12](-[#6:13]-[#6:14]-[#6:15](=[#8:16])-[#8:17]-[H:52])(-[#6:18])-[H:58].[#7:1](-[#6:2])(-[H:70])-[H].([#8:39]-[#15:40](=[#8:41])(-[#8:42])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:49]-[#6@@:48](-[#6@@:33])(-[H:83])-[#6@:50](-[#6@:31])(-[#8:51])-[H:85])>>[#7:1](-[#6:2])(-[#6:15](-[#6:14]-[#6:13]-[#6@:12](-[#7:11])(-[#6:18])-[H:58])=[#8:16])-[H:70].([#8:17](-[#15:40](-[#8:39])(=[#8:41])-[#8:42])-[H:52].[#8:51]-[#6@:50](-[#6@:31])(-[H:85])-[#6@@:48](-[#6@@:33])(-[#8:49])-[H:83])
EVODEX.1-C174 - Reaction Operator C
[H]-[#7:1].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:39].([#6:14]-[#8:16].[#6@@:7])>>([#7:1]-[#6:14].[#6@:7]).[#8:16]-[#15:39]
EVODEX.1-N1175 - Reaction Operator N
[H]-[#7:5](-[#6:4])-[H:50].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:38](-[#8:37])(=[#8:39])-[#8:40].[#7:9]-[#6@@:10](-[#6:11]-[#6:12]-[#6:13](=[#8:14])-[#8:15]-[H:75])(-[#6:16])-[H:81]>>[#6:4]-[#7:5](-[#6:13](-[#6:12]-[#6:11]-[#6@:10](-[#7:9])(-[#6:16])-[H:81])=[#8:14])-[H:50].[#8:15](-[#15:38](-[#8:37])(=[#8:39])-[#8:40])-[H:75]
EVODEX.1-Em34 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44].[H]-[#7:47]-[#6:46].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6:40]-[#6:42](=[#8:43])-[#7:47]-[#6:46].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
EVODEX.1-Cm50 - Reaction Operator Cm
[#6:42]-[#8:44].[H]-[#7:47].[#8]-[#15:72]>>[#6:42]-[#7:47].[#8:44]-[#15:72]
EVODEX.1-Nm35 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44].[H]-[#7:47]-[#6:46].[#15]-[#8]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]>>[#6:40]-[#6:42](=[#8:43])-[#7:47]-[#6:46].[#8:44]-[#15:72](-[#8:71])(=[#8:73])-[#8:74]
Source Full Reactions
EVODEX.1-R7662
[N:16]([C:17]1:[N:18]:[C:19]([H:47]):[N:20]:[C:21]2:[C:22]:1:[N:23]:[C:24]([H:48]):[N:25]:2[C@:26]1([H:49])[O:27][C@@:28]([C:29]([O:30][P:31](=[O:32])([O:33][H:50])[O:34][P:35](=[O:36])([O:37][H:51])[O:38][P:39](=[O:40])([O:41][H:52])[O:42][H:53])([H:54])[H:55])([H:56])[C@:43]([O:44][H:57])([H:58])[C@:45]1([O:46][H:59])[H:60])([H:61])[H:62].[H][N:1]([C:2]([C:3](=[O:4])[O:5][H:63])([H:64])[H:65])[H:66].[N:6]([C@@:7]([C:8]([C:9]([C:10](=[O:11])[O:12][H:68])([H:69])[H:70])([H:71])[H:72])([C:13](=[O:14])[O:15][H:73])[H:74])([H:75])[H:76]>>[N:1]([C:2]([C:3](=[O:4])[O:5][H:63])([H:64])[H:65])([C:10]([C:9]([C:8]([C@:7]([N:6]([H:75])[H:76])([C:13](=[O:14])[O:15][H:73])[H:74])([H:71])[H:72])([H:69])[H:70])=[O:11])[H:66].[O:12]([P:35]([O:34][P:31]([O:30][C:29]([C@@:28]1([H:56])[O:27][C@:26]([N:25]2:[C:21]3:[N:20]:[C:19]([H:47]):[N:18]:[C:17]([N:16]([H:61])[H:62]):[C:22]:3:[N:23]:[C:24]:2[H:48])([H:49])[C@@:45]([O:46][H:59])([H:60])[C@@:43]1([O:44][H:57])[H:58])([H:54])[H:55])(=[O:32])[O:33][H:50])(=[O:36])[O:37][H:51])[H:68].[H][O:38][P:39](=[O:40])([O:41][H:52])[O:42][H:53]