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:35]):[C:10]([H:36]):[C:11]([H:37]):[C:12]([H:38]):[C:13]:3[H:39])[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:35]):[C:10]([H:36]):[C:11]([H:37]):[C:12]([H:38]):[C:13]:1[H:39]
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-R5370
[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:34])[C@:6]([O:7][C:8]2:[C:9]([H:35]):[C:10]([H:36]):[C:11]([H:37]):[C:12]([H:38]):[C:13]:2[H:39])([H:40])[O:14][C@@:15]([C:16]([O:17][H:41])([H:42])[H:43])([H:44])[C@@:18]([O:19][H:45])([H:46])[C@@:20]1([O:21][C@:22]1([H:47])[O:23][C@@:24]([C:25]([O:26][H:48])([H:49])[H:50])([H:51])[C@@:27]([O:28][H:52])([H:53])[C@@:29]([O:30][H:54])([H:55])[C@:31]1([O:32][H:56])[H:57])[H:58])[H:59])([H:60])([H:61])[H:62].[H][O:33][H:63]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:34])[C@@:6]([O:33][H:63])([H:40])[O:14][C@@:15]([C:16]([O:17][H:41])([H:42])[H:43])([H:44])[C@@:18]([O:19][H:45])([H:46])[C@@:20]1([O:21][C@:22]1([H:47])[O:23][C@@:24]([C:25]([O:26][H:48])([H:49])[H:50])([H:51])[C@@:27]([O:28][H:52])([H:53])[C@@:29]([O:30][H:54])([H:55])[C@:31]1([O:32][H:56])[H:57])[H:58])[H:59])([H:60])([H:61])[H:62].[H][O:7][C:8]1:[C:9]([H:35]):[C:10]([H:36]):[C:11]([H:37]):[C:12]([H:38]):[C:13]:1[H:39]