SMIRKS
[H]OC(=O)[C@]1([O:10][C:11]2:[C:12]([H:40]):[C:13]([H:41]):[C:14]3:[C:15]([C:16]([H:42])([H:43])[H:44]):[C:17]([H:45]):[C:18](=[O:19]):[O:20]:[C:21]:3:[C:22]:2[H:46])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:10][C:11]1:[C:12]([H:40]):[C:13]([H:41]):[C:14]2:[C:15]([C:16]([H:42])([H:43])[H:44]):[C:17]([H:45]):[C:18](=[O:19]):[O:20]:[C:21]:2:[C:22]:1[H:46]
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-R5249
[C:1]([C:2](=[O:3])[N:4]([C@:5]1([H:35])[C@:6]([O:7][H:36])([H:37])[C:8]([H:38])([H:39])[C@:9]([O:10][C:11]2:[C:12]([H:40]):[C:13]([H:41]):[C:14]3:[C:15]([C:16]([H:42])([H:43])[H:44]):[C:17]([H:45]):[C:18](=[O:19]):[O:20]:[C:21]:3:[C:22]:2[H:46])([C:23](=[O:24])[O:25][H:47])[O:26][C@:27]1([C:28]([O:29][H:48])([C@:30]([O:31][H:49])([C:32]([O:33][H:50])([H:51])[H:52])[H:53])[H:54])[H:55])[H:56])([H:57])([H:58])[H:59].[H][O:34][H:60]>>[C:1]([C:2](=[O:3])[N:4]([C@:5]1([H:35])[C@:6]([O:7][H:36])([H:37])[C:8]([H:38])([H:39])[C@@:9]([C:23](=[O:24])[O:25][H:47])([O:34][H:60])[O:26][C@:27]1([C:28]([O:29][H:48])([C@:30]([O:31][H:49])([C:32]([O:33][H:50])([H:51])[H:52])[H:53])[H:54])[H:55])[H:56])([H:57])([H:58])[H:59].[H][O:10][C:11]1:[C:12]([H:40]):[C:13]([H:41]):[C:14]2:[C:15]([C:16]([H:42])([H:43])[H:44]):[C:17]([H:45]):[C:18](=[O:19]):[O:20]:[C:21]:2:[C:22]:1[H:46]