SMIRKS
[H]OP(=O)(O[H])OP(=O)(O[H])O[P:33]([O:32][C:31]([C@@:30]1([H:58])[O:29][C@:28]([N:27]2:[C:23]3:[N:22]:[C:21]([H:49]):[N:20]:[C:19]([N:18]([H:63])[H:64]):[C:24]:3:[N:25]:[C:26]:2[H:50])([H:51])[C@@:47]([O:48][H:61])([H:62])[C@@:45]1([O:46][H:59])[H:60])([H:56])[H:57])(=[O:34])[O:35][H:52].[N:1]([C:2]([C:3]([C:4](=[O:5])[O:6][H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71].[H][N:7]([C@@:8]([C:9]([C:10]1:[C:11]([H:72]):[N:12]:[C:13]([H:73]):[N:14]:1[H:74])([H:75])[H:76])([C:15](=[O:16])[O:17][H:77])[H:78])[H:79]>>[N:1]([C:2]([C:3]([C:4](=[O:5])[N:7]([C@@:8]([C:9]([C:10]1:[C:11]([H:72]):[N:12]:[C:13]([H:73]):[N:14]:1[H:74])([H:75])[H:76])([C:15](=[O:16])[O:17][H:77])[H:78])[H:79])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71].[O:6]([P:33]([O:32][C:31]([C@@:30]1([H:58])[O:29][C@:28]([N:27]2:[C:23]3:[N:22]:[C:21]([H:49]):[N:20]:[C:19]([N:18]([H:63])[H:64]):[C:24]:3:[N:25]:[C:26]:2[H:50])([H:51])[C@@:47]([O:48][H:61])([H:62])[C@@:45]1([O:46][H:59])[H:60])([H:56])[H:57])(=[O:34])[O:35][H:52])[H:65]
Derived Operators
EVODEX.1-F111 - Elemental Balance
| P | -2 |
| O | -7 |
| H | -4 |
EVODEX.1-M8 - Mass Difference
-177.94322
EVODEX.1-E704 - Reaction Operator E
[#7:17](-[#6:18])(-[H:61])-[H].[#6:10]-[#6:11](=[#8:12])-[#8:13]-[H:64].([#8:38]-[#15:39](=[#8:40])(-[#8:41])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:52]-[#6@@:51](-[#6@@:36])(-[H:88])-[#6@:53](-[#6@:34])(-[#8:54])-[H:90])>>[#6:10]-[#6:11](=[#8:12])-[#7:17](-[#6:18])-[H:61].([#8:13](-[#15:39](-[#8:38])(=[#8:40])-[#8:41])-[H:64].[#8:54]-[#6@:53](-[#6@:34])(-[H:90])-[#6@@:51](-[#6@@:36])(-[#8:52])-[H:88])
EVODEX.1-C789 - Reaction Operator C
[#6:17]-[#8:19].[H]-[#7:20].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:42]>>[#6:17]-[#7:20].[#8:19]-[#15:42]
EVODEX.1-N1000 - Reaction Operator N
[#6:16]-[#6:17](=[#8:18])-[#8:19]-[H:66].[H]-[#7:20](-[#6@@:21])-[H:81].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:42](-[#8:41])(=[#8:43])-[#8:44]>>[#6:16]-[#6:17](=[#8:18])-[#7:20](-[#6@@:21])-[H:81].[#8:19](-[#15:42](-[#8:41])(=[#8:43])-[#8:44])-[H:66]
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-R7562
[N:18]([C:19]1:[N:20]:[C:21]([H:49]):[N:22]:[C:23]2:[C:24]:1:[N:25]:[C:26]([H:50]):[N:27]:2[C@:28]1([H:51])[O:29][C@@:30]([C:31]([O:32][P:33](=[O:34])([O:35][H:52])[O:36][P:37](=[O:38])([O:39][H:53])[O:40][P:41](=[O:42])([O:43][H:54])[O:44][H:55])([H:56])[H:57])([H:58])[C@:45]([O:46][H:59])([H:60])[C@:47]1([O:48][H:61])[H:62])([H:63])[H:64].[N:1]([C:2]([C:3]([C:4](=[O:5])[O:6][H:65])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71].[H][N:7]([C@@:8]([C:9]([C:10]1:[C:11]([H:72]):[N:12]:[C:13]([H:73]):[N:14]:1[H:74])([H:75])[H:76])([C:15](=[O:16])[O:17][H:77])[H:78])[H:79]>>[N:1]([C:2]([C:3]([C:4](=[O:5])[N:7]([C@@:8]([C:9]([C:10]1:[C:11]([H:72]):[N:12]:[C:13]([H:73]):[N:14]:1[H:74])([H:75])[H:76])([C:15](=[O:16])[O:17][H:77])[H:78])[H:79])([H:66])[H:67])([H:68])[H:69])([H:70])[H:71].[H][O:36][P:37](=[O:38])([O:39][H:53])[O:40][P:41](=[O:42])([O:43][H:54])[O:44][H:55].[O:6]([P:33]([O:32][C:31]([C@@:30]1([H:58])[O:29][C@:28]([N:27]2:[C:23]3:[N:22]:[C:21]([H:49]):[N:20]:[C:19]([N:18]([H:63])[H:64]):[C:24]:3:[N:25]:[C:26]:2[H:50])([H:51])[C@@:47]([O:48][H:61])([H:62])[C@@:45]1([O:46][H:59])[H:60])([H:56])[H:57])(=[O:34])[O:35][H:52])[H:65]