SMIRKS
[H]OC(=O)C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[C:20]([C:19]1:[C:18]([H:42]):[C:17]([H:41]):[C:16]([N:2]([C:1]([H:51])([H:52])[H:53])[C:3]([C:4]2:[C:5]([H:34]):[N:6]:[C:7]3:[N:8]:[C:9]([N:10]([H:35])[H:36]):[N:11]:[C:12]([N:13]([H:37])[H:38]):[C:14]:3:[N:15]:2)([H:39])[H:40]):[C:32]([H:50]):[C:31]:1[H:49])=[O:21]>>[H]O[C:20]([C:19]1:[C:18]([H:42]):[C:17]([H:41]):[C:16]([N:2]([C:1]([H:51])([H:52])[H:53])[C:3]([C:4]2:[C:5]([H:34]):[N:6]:[C:7]3:[N:8]:[C:9]([N:10]([H:35])[H:36]):[N:11]:[C:12]([N:13]([H:37])[H:38]):[C:14]:3:[N:15]:2)([H:39])[H:40]):[C:32]([H:50]):[C:31]:1[H:49])=[O:21]
Derived Operators
EVODEX.1-F220 - Elemental Balance
| O | -3 |
| C | -4 |
| N | -1 |
| H | -5 |
EVODEX.1-M72 - Mass Difference
-115.02695
EVODEX.1-E931 - Reaction Operator E
[#8]=[#6](-[#8]-[H])-[#6](-[#6@](-[#7](-[#6:8](=[#8:9])-[#6:10])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H])-[H]>>[#8](-[#6:8](=[#8:9])-[#6:10])-[H]
EVODEX.1-C618 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:8]>>[H]-[#8]-[#6:8]
EVODEX.1-N773 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:8](=[#8:9])-[#6:10]>>[H]-[#8]-[#6:8](=[#8:9])-[#6:10]
EVODEX.1-Em3 - Reaction Operator Em
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
EVODEX.1-Nm3 - Reaction Operator Nm
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
Source Full Reactions
EVODEX.1-R5698
[C:1]([N:2]([C:3]([C:4]1:[C:5]([H:34]):[N:6]:[C:7]2:[N:8]:[C:9]([N:10]([H:35])[H:36]):[N:11]:[C:12]([N:13]([H:37])[H:38]):[C:14]:2:[N:15]:1)([H:39])[H:40])[C:16]1:[C:17]([H:41]):[C:18]([H:42]):[C:19]([C:20](=[O:21])[N:22]([C@@:23]([C:24]([C:25](=[O:26])[O:27][H:43])([H:44])[H:45])([C:28](=[O:29])[O:30][H:46])[H:47])[H:48]):[C:31]([H:49]):[C:32]:1[H:50])([H:51])([H:52])[H:53].[H][O:33][H:54]>>[C:1]([N:2]([C:3]([C:4]1:[C:5]([H:34]):[N:6]:[C:7]2:[N:8]:[C:9]([N:10]([H:35])[H:36]):[N:11]:[C:12]([N:13]([H:37])[H:38]):[C:14]:2:[N:15]:1)([H:39])[H:40])[C:16]1:[C:17]([H:41]):[C:18]([H:42]):[C:19]([C:20](=[O:21])[O:33][H:54]):[C:31]([H:49]):[C:32]:1[H:50])([H:51])([H:52])[H:53].[H][N:22]([C@@:23]([C:24]([C:25](=[O:26])[O:27][H:43])([H:44])[H:45])([C:28](=[O:29])[O:30][H:46])[H:47])[H:48]