SMIRKS
[H]OP(=O)(O[H])OP(=O)(O[H])O[P:30]([O:29][C:28]([C@@:27]1([H:57])[O:26][C@:25]([N:24]2:[C:20]3:[N:19]:[C:18]([N:17]([H:63])[H:64]):[N:48]([H:62]):[C:46](=[O:47]):[C:21]:3:[N:22]:[C:23]:2[H:49])([H:50])[C@@:44]([O:45][H:60])([H:61])[C@@:42]1([O:43][H:58])[H:59])([H:55])[H:56])(=[O:31])[O:32][H:51].[H][O:7][P:5]([O:4][C@:3]1([H:68])[C@@:2]([N:1]([H:77])[H:78])([H:65])[C@:15]([O:16][H:75])([H:76])[C@@:13]([O:14][H:73])([H:74])[C@:10]([C:11]([O:12][H:69])([H:70])[H:71])([H:72])[O:9]1)(=[O:6])[O:8][H:67]>>[N:1]([C@@:2]1([H:65])[C@:3]([O:4][P:5](=[O:6])([O:7][P:30]([O:29][C:28]([C@@:27]2([H:57])[O:26][C@:25]([N:24]3:[C:20]4:[N:19]:[C:18]([N:17]([H:63])[H:64]):[N:48]([H:62]):[C:46](=[O:47]):[C:21]:4:[N:22]:[C:23]:3[H:49])([H:50])[C@@:44]([O:45][H:60])([H:61])[C@@:42]2([O:43][H:58])[H:59])([H:55])[H:56])(=[O:31])[O:32][H:51])[O:8][H:67])([H:68])[O:9][C@@:10]([C:11]([O:12][H:69])([H:70])[H:71])([H:72])[C@:13]([O:14][H:73])([H:74])[C@@:15]1([O:16][H:75])[H:76])([H:77])[H:78]
Derived Operators
EVODEX.1-F111 - Elemental Balance
| P | -2 |
| O | -7 |
| H | -4 |
EVODEX.1-M8 - Mass Difference
-177.94322
EVODEX.1-E697 - Reaction Operator E
[#15:15]-[#8:17]-[H].([#8:33]-[#15:34](=[#8:35])(-[#8:36])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:47]-[#6@@:46](-[#6@@:31])(-[H:74])-[#6@:48](-[#6@:29])(-[#8:49])-[H:76])>>([#15:15]-[#8:17]-[#15:34](-[#8:33])(=[#8:35])-[#8:36].[#8:49]-[#6@:48](-[#6@:29])(-[H:76])-[#6@@:46](-[#6@@:31])(-[#8:47])-[H:74])
EVODEX.1-C1104 - Reaction Operator C
([H]-[#8:10].[#6@:20]-[#6@@:18]-[#6@:13]).[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:32]>>([#8:10]-[#15:32].[#6@@:13]-[#6@:18]-[#6@@:20])
EVODEX.1-N1358 - Reaction Operator N
([H]-[#8:10]-[#15:8].[#8:21]-[#6@@:20](-[#6@@:5])(-[H:61])-[#6@@:18](-[#8:19])(-[H:59])-[#6@:13](-[#6:14])(-[H:57])-[#8:12]).[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:32](-[#8:31])(=[#8:33])-[#8:34]>>([#15:8]-[#8:10]-[#15:32](-[#8:31])(=[#8:33])-[#8:34].[#8:12]-[#6@@:13](-[#6:14])(-[H:57])-[#6@:18](-[#8:19])(-[H:59])-[#6@@:20](-[#6@@:5])(-[#8:21])-[H:61])
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-R4386
[N:17]([C:18]1:[N:19]:[C:20]2:[C:21](:[N:22]:[C:23]([H:49]):[N:24]:2[C@:25]2([H:50])[O:26][C@@:27]([C:28]([O:29][P:30](=[O:31])([O:32][H:51])[O:33][P:34](=[O:35])([O:36][H:52])[O:37][P:38](=[O:39])([O:40][H:53])[O:41][H:54])([H:55])[H:56])([H:57])[C@:42]([O:43][H:58])([H:59])[C@:44]2([O:45][H:60])[H:61]):[C:46](=[O:47]):[N:48]:1[H:62])([H:63])[H:64].[H][O:7][P:5]([O:4][C@:3]1([H:68])[C@@:2]([N:1]([H:77])[H:78])([H:65])[C@:15]([O:16][H:75])([H:76])[C@@:13]([O:14][H:73])([H:74])[C@:10]([C:11]([O:12][H:69])([H:70])[H:71])([H:72])[O:9]1)(=[O:6])[O:8][H:67]>>[N:1]([C@@:2]1([H:65])[C@:3]([O:4][P:5](=[O:6])([O:7][P:30]([O:29][C:28]([C@@:27]2([H:57])[O:26][C@:25]([N:24]3:[C:20]4:[N:19]:[C:18]([N:17]([H:63])[H:64]):[N:48]([H:62]):[C:46](=[O:47]):[C:21]:4:[N:22]:[C:23]:3[H:49])([H:50])[C@@:44]([O:45][H:60])([H:61])[C@@:42]2([O:43][H:58])[H:59])([H:55])[H:56])(=[O:31])[O:32][H:51])[O:8][H:67])([H:68])[O:9][C@@:10]([C:11]([O:12][H:69])([H:70])[H:71])([H:72])[C@:13]([O:14][H:73])([H:74])[C@@:15]1([O:16][H:75])[H:76])([H:77])[H:78].[H][O:33][P:34](=[O:35])([O:36][H:52])[O:37][P:38](=[O:39])([O:40][H:53])[O:41][H:54]