SMIRKS
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@:3]([C:2]#[N:1])([C:16]2:[C:17]([H:34]):[C:18]([H:35]):[C:19]([H:36]):[C:20]([H:37]):[C:21]:2[H:38])[H:39])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]>>[H]O[C:3]([C:2]#[N:1])([C:16]1:[C:17]([H:34]):[C:18]([H:35]):[C:19]([H:36]):[C:20]([H:37]):[C:21]:1[H:38])[H:39]
Derived Operators
EVODEX.1-F43 - Elemental Balance
| O | -5 |
| C | -6 |
| H | -10 |
EVODEX.1-M30 - Mass Difference
-162.0528
EVODEX.1-E523 - Reaction Operator E
[#8](-[#6@@:29](-[#6@@:26])(-[H:81])-[#6@@:42])-[#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](-[#6@:29](-[#6@@:26])(-[H:81])-[#6@@:42])-[H]
EVODEX.1-C168 - Reaction Operator C
[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#8]-[#6@@:7])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@@]-1(-[H])-[#8]-[H]>>[H]-[#8]-[#6@:7]
EVODEX.1-N1250 - Reaction Operator N
[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#8]-[#6@@:7](-[H:48])(-[#6@@:6])-[#6@@:20])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@@]-1(-[H])-[#8]-[H]>>[H]-[#8]-[#6@:7](-[H:48])(-[#6@@:6])-[#6@@:20]
Source Full Reactions
EVODEX.1-R5172
[N:1]#[C:2][C@@:3]([O:4][C@:5]1([H:23])[O:6][C@@:7]([C:8]([O:9][H:24])([H:25])[H:26])([H:27])[C@:10]([O:11][H:28])([H:29])[C@@:12]([O:13][H:30])([H:31])[C@:14]1([O:15][H:32])[H:33])([C:16]1:[C:17]([H:34]):[C:18]([H:35]):[C:19]([H:36]):[C:20]([H:37]):[C:21]:1[H:38])[H:39].[H][O:22][H:40]>>[N:1]#[C:2][C:3]([C:16]1:[C:17]([H:34]):[C:18]([H:35]):[C:19]([H:36]):[C:20]([H:37]):[C:21]:1[H:38])([O:22][H:40])[H:39].[H][O:4][C:5]1([H:23])[O:6][C@@:7]([C:8]([O:9][H:24])([H:25])[H:26])([H:27])[C@:10]([O:11][H:28])([H:29])[C@@:12]([O:13][H:30])([H:31])[C@:14]1([O:15][H:32])[H:33]