SMIRKS
[N:17]([C:18]1:[N:19]:[C:20]([H:44]):[N:21]:[C:22]2:[C:23]:1:[N:24]:[C:25]([H:45]):[N:26]:2[C@@:27]1([H:46])[O:28][C@:29]([C:30]([O:31][P:32](=[O:33])([O:34][H:47])[O:35][P:36](=[O:37])([O:38][H:48])[O:39][H:49])([H:50])[H:51])([H:52])[C@@:40]([O:41][H:53])([H:54])[C@@:42]1([O:43][H:55])[H:56])([H:57])[H:58].[H][N:13]([C@@:12]([C:11]([C:10]([C:9]([C:8]([N:7]([H:78])[H:79])([H:76])[H:77])([H:74])[H:75])([H:72])[H:73])([H:70])[H:71])([C:14](=[O:15])[O:16][H:68])[H:69])[H:66]>>[H]N([H])C([H])([H])C([H])([H])C(=O)[N:13]([C@:12]([C:11]([C:10]([C:9]([C:8]([N:7]([H:78])[H:79])([H:76])[H:77])([H:74])[H:75])([H:72])[H:73])([H:70])[H:71])([C:14](=[O:15])[O:16][H:68])[H:69])[H:66].[H][O:35][P:36](=[O:37])([O:38][H:48])[O:39][H:49].[H]O[P:32]([O:31][C:30]([C@:29]1([H:52])[O:28][C@@:27]([N:26]2:[C:22]3:[N:21]:[C:20]([H:44]):[N:19]:[C:18]([N:17]([H:57])[H:58]):[C:23]:3:[N:24]:[C:25]:2[H:45])([H:46])[C@:42]([O:43][H:55])([H:56])[C@:40]1([O:41][H:53])[H:54])([H:50])[H:51])(=[O:33])[O:34][H:47]
Derived Operators
EVODEX.1-F147 - Elemental Balance
| O | 2 |
| C | 3 |
| N | 1 |
| H | 7 |
EVODEX.1-M46 - Mass Difference
89.04771000000001
EVODEX.1-E806 - Reaction Operator E
[#7:5](-[#6@:4])(-[H:49])-[H].([#8:33]-[#15:34](=[#8:35])(-[#8:36])-[#8:37]-[#15:38].[#8:43]-[#6@@:42](-[#6@@:27])(-[H:68])-[#6@:44](-[#6@:25])(-[#8:45])-[H:70])>>[#7:5](-[#6@:4])(-[#6](-[#6](-[#6](-[#7](-[H])-[H])(-[H])-[H])(-[H])-[H])=[#8])-[H:49].([#8](-[#15:34](-[#8:33])(=[#8:35])-[#8:36])-[H].[#8:45]-[#6@:44](-[#6@:25])(-[H:70])-[#6@@:42](-[#6@@:27])(-[#8:43])-[H:68]).[#8:37](-[#15:38])-[H]
EVODEX.1-C1460 - Reaction Operator C
([#15:32]-[#8:35].[#6@@:40]-[#6@@:42]).[H]-[#7:13]-[#6@@:12]>>[H]-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7:13]-[#6@:12].[H]-[#8:35].([H]-[#8]-[#15:32].[#6@:42]-[#6@:40])
EVODEX.1-N1871 - Reaction Operator N
([#8:31]-[#15:32](=[#8:33])(-[#8:34])-[#8:35]-[#15:36].[#8:41]-[#6@:40](-[#6@:29])(-[H:54])-[#6@@:42](-[#6@@:27])(-[#8:43])-[H:56]).[H]-[#7:13](-[#6@@:12](-[#6:11])(-[#6:14])-[H:69])-[H:66]>>[H]-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7:13](-[#6@:12](-[#6:11])(-[#6:14])-[H:69])-[H:66].[H]-[#8:35]-[#15:36].([H]-[#8]-[#15:32](-[#8:31])(=[#8:33])-[#8:34].[#8:43]-[#6@@:42](-[#6@@:27])(-[H:56])-[#6@:40](-[#6@:29])(-[#8:41])-[H:54])
EVODEX.1-Em22 - Reaction Operator Em
[H]-[#7:47]-[#6:46].[#8:73]-[#15:74](=[#8:75])(-[#8:76])-[#8:77]-[#15:78]>>[#6]-[#6](=[#8])-[#7:47]-[#6:46].[H]-[#8]-[#15:74](-[#8:73])(=[#8:75])-[#8:76].[H]-[#8:77]-[#15:78]
EVODEX.1-Cm36 - Reaction Operator Cm
[H]-[#7:47].[#15:74]-[#8:77]>>[#6]-[#7:47].[#8]-[#15:74].[H]-[#8:77]
EVODEX.1-Nm22 - Reaction Operator Nm
[H]-[#7:47]-[#6:46].[#8:73]-[#15:74](=[#8:75])(-[#8:76])-[#8:77]-[#15:78]>>[#6]-[#6](=[#8])-[#7:47]-[#6:46].[H]-[#8]-[#15:74](-[#8:73])(=[#8:75])-[#8:76].[H]-[#8:77]-[#15:78]
Source Full Reactions
EVODEX.1-R7578
[N:17]([C:18]1:[N:19]:[C:20]([H:44]):[N:21]:[C:22]2:[C:23]:1:[N:24]:[C:25]([H:45]):[N:26]:2[C@@:27]1([H:46])[O:28][C@:29]([C:30]([O:31][P:32](=[O:33])([O:34][H:47])[O:35][P:36](=[O:37])([O:38][H:48])[O:39][H:49])([H:50])[H:51])([H:52])[C@@:40]([O:41][H:53])([H:54])[C@@:42]1([O:43][H:55])[H:56])([H:57])[H:58].[N:1]([C:2]([C:3]([C:4](=[O:5])[O:6][H:59])([H:60])[H:61])([H:62])[H:63])([H:64])[H:65].[H][N:13]([C@@:12]([C:11]([C:10]([C:9]([C:8]([N:7]([H:78])[H:79])([H:76])[H:77])([H:74])[H:75])([H:72])[H:73])([H:70])[H:71])([C:14](=[O:15])[O:16][H:68])[H:69])[H:66]>>[N:1]([C:2]([C:3]([C:4](=[O:5])[N:13]([C@:12]([C:11]([C:10]([C:9]([C:8]([N:7]([H:78])[H:79])([H:76])[H:77])([H:74])[H:75])([H:72])[H:73])([H:70])[H:71])([C:14](=[O:15])[O:16][H:68])[H:69])[H:66])([H:60])[H:61])([H:62])[H:63])([H:64])[H:65].[H][O:35][P:36](=[O:37])([O:38][H:48])[O:39][H:49].[O:6]([P:32]([O:31][C:30]([C@:29]1([H:52])[O:28][C@@:27]([N:26]2:[C:22]3:[N:21]:[C:20]([H:44]):[N:19]:[C:18]([N:17]([H:57])[H:58]):[C:23]:3:[N:24]:[C:25]:2[H:45])([H:46])[C@:42]([O:43][H:55])([H:56])[C@:40]1([O:41][H:53])[H:54])([H:50])[H:51])(=[O:33])[O:34][H:47])[H:59]