SMIRKS
[N:7]([C:8]1:[C:9]([H:39]):[C:10]([H:40]):[N:11]([C@@:12]2([H:41])[C:13]([H:42])([H:43])[C@@:14]([O:15][H:44])([H:45])[C@:16]([C:17]([O:18][P:19](=[O:20])([O:21][H:46])[O:22][P:23](=[O:24])([O:25][H:47])[O:26][P:27](=[O:28])([O:29][H:48])[O:30][H:49])([H:50])[H:51])([H:52])[O:31]2):[C:32](=[O:33]):[N:34]:1)([H:53])[H:54]>>[H]OC(=O)C(O[P:27](=[O:28])([O:29][H:48])[O:30][H:49])=C([H])[H].[H][O:26][P:23]([O:22][P:19]([O:18][C:17]([C@:16]1([H:52])[C@:14]([O:15][H:44])([H:45])[C:13]([H:42])([H:43])[C@@:12]([N:11]2:[C:10]([H:40]):[C:9]([H:39]):[C:8]([N:7]([H:53])[H:54]):[N:34]:[C:32]:2=[O:33])([H:41])[O:31]1)([H:50])[H:51])(=[O:20])[O:21][H:46])(=[O:24])[O:25][H:47]
Derived Operators
EVODEX.1-F56 - Elemental Balance
| O | 3 |
| C | 3 |
| H | 4 |
EVODEX.1-M31 - Mass Difference
88.01602
EVODEX.1-E589 - Reaction Operator E
[#15:24]-[#8:27]-[#15:28](=[#8:29])(-[#8:30])-[#8:31]>>[#15:24]-[#8:27]-[H].[#15:28](=[#8:29])(-[#8:30])(-[#8:31])-[#8]-[#6](=[#6](-[H])-[H])-[#6](=[#8])-[#8]-[H]
EVODEX.1-C1311 - Reaction Operator C
([#8:26]-[#15:27].[#6@@:14])>>[H]-[#8]-[#6](=[#8])-[#6](-[#8]-[#15:27])=[#6](-[H])-[H].([H]-[#8:26].[#6@:14])
EVODEX.1-N1641 - Reaction Operator N
([#6:13]-[#6@@:14](-[#8:15])(-[H:45])-[#6@:16].[#15:23]-[#8:26]-[#15:27](=[#8:28])(-[#8:29])-[#8:30])>>[H]-[#8]-[#6](=[#8])-[#6](-[#8]-[#15:27](=[#8:28])(-[#8:29])-[#8:30])=[#6](-[H])-[H].([H]-[#8:26]-[#15:23].[#8:15]-[#6@@:14](-[#6@:16])(-[H:45])-[#6:13])
EVODEX.1-Em9 - Reaction Operator Em
[#15:11]-[#8:14]-[#15:15](=[#8:16])(-[#8:17])-[#8:18]>>[#6]-[#8]-[#15:15](=[#8:16])(-[#8:17])-[#8:18].[H]-[#8:14]-[#15:11]
EVODEX.1-Nm10 - Reaction Operator Nm
[#15:11]-[#8:14]-[#15:15](=[#8:16])(-[#8:17])-[#8:18]>>[#6]-[#8]-[#15:15](=[#8:16])(-[#8:17])-[#8:18].[H]-[#8:14]-[#15:11]
Source Full Reactions
EVODEX.1-R4035
[H][C:1]([C:2](=[O:3])[C:4](=[O:5])[O:6][H:35])([H:36])[H:37].[N:7]([C:8]1:[C:9]([H:39]):[C:10]([H:40]):[N:11]([C@@:12]2([H:41])[C:13]([H:42])([H:43])[C@@:14]([O:15][H:44])([H:45])[C@:16]([C:17]([O:18][P:19](=[O:20])([O:21][H:46])[O:22][P:23](=[O:24])([O:25][H:47])[O:26][P:27](=[O:28])([O:29][H:48])[O:30][H:49])([H:50])[H:51])([H:52])[O:31]2):[C:32](=[O:33]):[N:34]:1)([H:53])[H:54]>>[C:1](=[C:2]([O:3][P:27](=[O:28])([O:29][H:48])[O:30][H:49])[C:4](=[O:5])[O:6][H:35])([H:36])[H:37].[H][O:26][P:23]([O:22][P:19]([O:18][C:17]([C@:16]1([H:52])[C@:14]([O:15][H:44])([H:45])[C:13]([H:42])([H:43])[C@@:12]([N:11]2:[C:10]([H:40]):[C:9]([H:39]):[C:8]([N:7]([H:53])[H:54]):[N:34]:[C:32]:2=[O:33])([H:41])[O:31]1)([H:50])[H:51])(=[O:20])[O:21][H:46])(=[O:24])[O:25][H:47]