SMIRKS
[H]OC(=O)[C@]1([O:15][C@@:16]2([H:52])[C@:17]([O:18][H:53])([H:54])[C@:19]([C:20]([O:21][H:55])([H:56])[H:57])([H:58])[O:22][C@:23]([O:24][C:25]3:[C:26]([H:59]):[C:27]([H:60]):[C:28]([N+:29](=[O:30])[O-:31]):[C:32]([H:61]):[C:33]:3[H:62])([H:63])[C@@:34]2([O:35][H:64])[H:65])O[C@@]([H])([C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])O[H])[C@]([H])(N([H])C(=O)C([H])([H])[H])[C@@]([H])(O[H])C1([H])[H]>>[H][O:15][C@@:16]1([H:52])[C@:17]([O:18][H:53])([H:54])[C@:19]([C:20]([O:21][H:55])([H:56])[H:57])([H:58])[O:22][C@:23]([O:24][C:25]2:[C:26]([H:59]):[C:27]([H:60]):[C:28]([N+:29](=[O:30])[O-:31]):[C:32]([H:61]):[C:33]:2[H:62])([H:63])[C@@:34]1([O:35][H:64])[H:65]
Derived Operators
EVODEX.1-F410 - Elemental Balance
| O | -8 |
| C | -11 |
| N | -1 |
| H | -17 |
EVODEX.1-M400 - Mass Difference
-291.09541
EVODEX.1-E1217 - Reaction Operator E
[#6](-[#6](=[#8])-[#7](-[#6@@]1(-[H])-[#6@@](-[#6@](-[#8]-[H])(-[#6@](-[#8]-[H])(-[#6](-[#8]-[H])(-[H])-[H])-[H])-[H])(-[H])-[#8]-[#6@@](-[#8:15]-[#6:16])(-[#6](=[#8])-[#8]-[H])-[#6](-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H])-[H])(-[H])(-[H])-[H]>>[#8:15](-[#6:16])-[H]
EVODEX.1-C531 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@]1(-[#8:15])-[#8]-[#6@@](-[H])(-[#6@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#8]-[H])-[#6](-[H])(-[H])-[#8]-[H])-[#6@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[H])-[#6]-1(-[H])-[H]>>[H]-[#8:15]
EVODEX.1-N675 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@]1(-[#8:15]-[#6@@:16])-[#8]-[#6@@](-[H])(-[#6@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#8]-[H])-[#6](-[H])(-[H])-[#8]-[H])-[#6@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[H])-[#6]-1(-[H])-[H]>>[H]-[#8:15]-[#6@@:16]
Source Full Reactions
EVODEX.1-R5254
[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:43])[C@@:6]([C@:7]([O:8][H:44])([C@:9]([O:10][H:45])([C:11]([O:12][H:46])([H:47])[H:48])[H:49])[H:50])([H:51])[O:13][C@@:14]([O:15][C@@:16]2([H:52])[C@:17]([O:18][H:53])([H:54])[C@:19]([C:20]([O:21][H:55])([H:56])[H:57])([H:58])[O:22][C@:23]([O:24][C:25]3:[C:26]([H:59]):[C:27]([H:60]):[C:28]([N+:29](=[O:30])[O-:31]):[C:32]([H:61]):[C:33]:3[H:62])([H:63])[C@@:34]2([O:35][H:64])[H:65])([C:36](=[O:37])[O:38][H:66])[C:39]([H:67])([H:68])[C@@:40]1([O:41][H:69])[H:70])[H:71])([H:72])([H:73])[H:74].[H][O:42][H:75]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:43])[C@@:6]([C@:7]([O:8][H:44])([C@:9]([O:10][H:45])([C:11]([O:12][H:46])([H:47])[H:48])[H:49])[H:50])([H:51])[O:13][C@@:14]([C:36](=[O:37])[O:38][H:66])([O:42][H:75])[C:39]([H:67])([H:68])[C@@:40]1([O:41][H:69])[H:70])[H:71])([H:72])([H:73])[H:74].[H][O:15][C@@:16]1([H:52])[C@:17]([O:18][H:53])([H:54])[C@:19]([C:20]([O:21][H:55])([H:56])[H:57])([H:58])[O:22][C@:23]([O:24][C:25]2:[C:26]([H:59]):[C:27]([H:60]):[C:28]([N+:29](=[O:30])[O-:31]):[C:32]([H:61]):[C:33]:2[H:62])([H:63])[C@@:34]1([O:35][H:64])[H:65]