SMIRKS
[H]N(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])[C@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])OC(=O)C([H])([H])[H])O[C@@]1([H])[O:9][C:10]1:[C:11]([H:37]):[C:12]([H:38]):[C:13]([O:14][C:15]([H:39])([H:40])[H:41]):[C:16]([H:42]):[C:17]:1[H:43]>>[H][O:9][C:10]1:[C:11]([H:37]):[C:12]([H:38]):[C:13]([O:14][C:15]([H:39])([H:40])[H:41]):[C:16]([H:42]):[C:17]:1[H:43]
Derived Operators
EVODEX.1-F476 - Elemental Balance
| C | -16 |
| O | -8 |
| N | -1 |
| H | -23 |
EVODEX.1-M455 - Mass Difference
-357.14239000000003
EVODEX.1-E1290 - Reaction Operator E
[#6](-[#6](-[#6](-[#6](=[#8])-[#7](-[#6@@]1(-[H])-[#6@@](-[#8:9]-[#6:10])(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#6](-[#6](-[H])(-[H])-[H])=[#8])(-[H])-[H])(-[H])-[#6@](-[#8]-[#6](-[#6](-[H])(-[H])-[H])=[#8])(-[H])-[#6@@]-1(-[#8]-[#6](-[#6](-[H])(-[H])-[H])=[#8])-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])(-[H])-[H]>>[#8:9](-[#6:10])-[H]
EVODEX.1-C537 - Reaction Operator C
[H]-[#7](-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H])-[#6@]1(-[H])-[#6@@](-[H])(-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[H])-[#6@](-[H])(-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[H])-[#8]-[#6@@]-1(-[H])-[#8:9]>>[H]-[#8:9]
EVODEX.1-N685 - Reaction Operator N
[H]-[#7](-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H])-[#6@]1(-[H])-[#6@@](-[H])(-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[H])-[#6@](-[H])(-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[H])-[#8]-[#6@@]-1(-[H])-[#8:9]-[#6:10]>>[H]-[#8:9]-[#6:10]
Source Full Reactions
EVODEX.1-R5239
[C:1]([C:2]([C:3]([C:4](=[O:5])[N:6]([C@@:7]1([H:36])[C@@:8]([O:9][C:10]2:[C:11]([H:37]):[C:12]([H:38]):[C:13]([O:14][C:15]([H:39])([H:40])[H:41]):[C:16]([H:42]):[C:17]:2[H:43])([H:44])[O:18][C@@:19]([C:20]([O:21][C:22]([C:23]([H:45])([H:46])[H:47])=[O:24])([H:48])[H:49])([H:50])[C@:25]([O:26][C:27]([C:28]([H:51])([H:52])[H:53])=[O:29])([H:54])[C@@:30]1([O:31][C:32]([C:33]([H:55])([H:56])[H:57])=[O:34])[H:58])[H:59])([H:60])[H:61])([H:62])[H:63])([H:64])([H:65])[H:66].[H][O:35][H:67]>>[C:1]([C:2]([C:3]([C:4](=[O:5])[N:6]([C@@:7]1([H:36])[C@@:8]([O:35][H:67])([H:44])[O:18][C@@:19]([C:20]([O:21][C:22]([C:23]([H:45])([H:46])[H:47])=[O:24])([H:48])[H:49])([H:50])[C@:25]([O:26][C:27]([C:28]([H:51])([H:52])[H:53])=[O:29])([H:54])[C@@:30]1([O:31][C:32]([C:33]([H:55])([H:56])[H:57])=[O:34])[H:58])[H:59])([H:60])[H:61])([H:62])[H:63])([H:64])([H:65])[H:66].[H][O:9][C:10]1:[C:11]([H:37]):[C:12]([H:38]):[C:13]([O:14][C:15]([H:39])([H:40])[H:41]):[C:16]([H:42]):[C:17]:1[H:43]