SMIRKS
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@:3]([C:2]([C:1]([H:36])([H:37])[H:38])([H:34])[H:35])([C:4]([H:20])([H:21])[H:22])[C:5]#[N:6])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H].[H][O:19][H:39]>>[C:1]([C:2]([C@@:3]([C:4]([H:20])([H:21])[H:22])([C:5]#[N:6])[O:19][H:39])([H:34])[H:35])([H:36])([H:37])[H:38]
Derived Operators
EVODEX.1-F359 - Elemental Balance
| O | -6 |
| C | -6 |
| H | -12 |
EVODEX.1-M41 - Mass Difference
-180.06336000000002
EVODEX.1-E1099 - Reaction Operator E
[#6:2]-[#6:3](-[#6:4])(-[#6:5])-[#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].[#8:23](-[H:52])-[H]>>[#6:2]-[#6:3](-[#6:4])(-[#6:5])-[#8:23]-[H:52]
EVODEX.1-C45 - Reaction Operator C
[H]-[#8]-[#6](-[H])(-[H])-[#6]1(-[H])-[#8]-[#6](-[H])(-[#8]-[#6:20])-[#6](-[H])(-[#8]-[H])-[#6](-[H])(-[#8]-[H])-[#6]-1(-[H])-[#8]-[H].[H]-[#8:50]>>[#6:20]-[#8:50]
EVODEX.1-N687 - Reaction Operator N
[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#8]-[#6@@:3](-[#6:2])(-[#6:4])-[#6:5])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H].[H]-[#8:19]-[H:39]>>[#6:2]-[#6@@:3](-[#6:4])(-[#6:5])-[#8:19]-[H:39]
EVODEX.1-Em638 - Reaction Operator Em
[#6]-[#8]-[#6:3](-[#6:2])(-[#6:4])-[#6:5].[H]-[#8:19]>>[#6:2]-[#6:3](-[#6:4])(-[#6:5])-[#8:19]
EVODEX.1-Nm573 - Reaction Operator Nm
[#6]-[#8]-[#6:3](-[#6:2])(-[#6:4])-[#6:5].[H]-[#8:19]>>[#6:2]-[#6:3](-[#6:4])(-[#6:5])-[#8:19]
Source Full Reactions
EVODEX.1-R5295
[C:1]([C:2]([C@:3]([C:4]([H:20])([H:21])[H:22])([C:5]#[N:6])[O:7][C@:8]1([H:23])[O:9][C@@:10]([C:11]([O:12][H:24])([H:25])[H:26])([H:27])[C@:13]([O:14][H:28])([H:29])[C@@:15]([O:16][H:30])([H:31])[C@:17]1([O:18][H:32])[H:33])([H:34])[H:35])([H:36])([H:37])[H:38].[H][O:19][H:39]>>[C:1]([C:2]([C@@:3]([C:4]([H:20])([H:21])[H:22])([C:5]#[N:6])[O:19][H:39])([H:34])[H:35])([H:36])([H:37])[H:38].[H][O:7][C:8]1([H:23])[O:9][C@@:10]([C:11]([O:12][H:24])([H:25])[H:26])([H:27])[C@:13]([O:14][H:28])([H:29])[C@@:15]([O:16][H:30])([H:31])[C@:17]1([O:18][H:32])[H:33]