SMIRKS
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@]([H])([O:7][C:8]3:[C:9]([H:41]):[C:10]([H:42]):[C:11]([N+:12](=[O:13])[O-:14]):[C:15]([H:43]):[C:16]:3[N+:17](=[O:18])[O-:19])[C@]2([H])N([H])C(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]>>[H][O:7][C:8]1:[C:9]([H:41]):[C:10]([H:42]):[C:11]([N+:12](=[O:13])[O-:14]):[C:15]([H:43]):[C:16]:1[N+:17](=[O:18])[O-:19]
Derived Operators
EVODEX.1-F393 - Elemental Balance
| C | -14 |
| O | -10 |
| N | -1 |
| H | -23 |
EVODEX.1-M389 - Mass Difference
-365.13219
EVODEX.1-E1198 - Reaction Operator E
[#6](-[#6](=[#8])-[#7](-[#6@@]1(-[H])-[#6@](-[#8:7]-[#6:8])(-[H])-[#8]-[#6@@](-[#6](-[#8]-[H])(-[H])-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[H])(-[H])-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])-[H])-[H])(-[H])(-[H])-[H]>>[#8:7](-[#6:8])-[H]
EVODEX.1-C376 - Reaction Operator C
[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#8]-[#6@@]2(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[H])-[#8]-[#6@](-[H])(-[#8:7])-[#6@]-2(-[H])-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[H])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@@]-1(-[H])-[#8]-[H]>>[H]-[#8:7]
EVODEX.1-N446 - Reaction Operator N
[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#8]-[#6@@]2(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[H])-[#8]-[#6@](-[H])(-[#8:7]-[#6:8])-[#6@]-2(-[H])-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[H])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@@]-1(-[H])-[#8]-[H]>>[H]-[#8:7]-[#6:8]
Source Full Reactions
EVODEX.1-R5369
[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:40])[C@:6]([O:7][C:8]2:[C:9]([H:41]):[C:10]([H:42]):[C:11]([N+:12](=[O:13])[O-:14]):[C:15]([H:43]):[C:16]:2[N+:17](=[O:18])[O-:19])([H:44])[O:20][C@@:21]([C:22]([O:23][H:45])([H:46])[H:47])([H:48])[C@@:24]([O:25][H:49])([H:50])[C@@:26]1([O:27][C@:28]1([H:51])[O:29][C@@:30]([C:31]([O:32][H:52])([H:53])[H:54])([H:55])[C@@:33]([O:34][H:56])([H:57])[C@@:35]([O:36][H:58])([H:59])[C@:37]1([O:38][H:60])[H:61])[H:62])[H:63])([H:64])([H:65])[H:66].[H][O:39][H:67]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:40])[C@@:6]([O:39][H:67])([H:44])[O:20][C@@:21]([C:22]([O:23][H:45])([H:46])[H:47])([H:48])[C@@:24]([O:25][H:49])([H:50])[C@@:26]1([O:27][C@:28]1([H:51])[O:29][C@@:30]([C:31]([O:32][H:52])([H:53])[H:54])([H:55])[C@@:33]([O:34][H:56])([H:57])[C@@:35]([O:36][H:58])([H:59])[C@:37]1([O:38][H:60])[H:61])[H:62])[H:63])([H:64])([H:65])[H:66].[H][O:7][C:8]1:[C:9]([H:41]):[C:10]([H:42]):[C:11]([N+:12](=[O:13])[O-:14]):[C:15]([H:43]):[C:16]:1[N+:17](=[O:18])[O-:19]