SMIRKS
[H][N:8]([H])[C:7](=O)[C:6]([C:5]([C:4]([C:2]([N:1]([H:31])[H:32])=[O:3])([H:29])[H:30])([O:10][C:11](=[O:12])[C:13]1:[C:14]([H:23]):[C:15]([H:24]):[C:16]([H:25]):[C:17]([H:26]):[C:18]:1[H:27])[H:28])([H:21])[H:22]>>[N:1]([C:2](=[O:3])[C:4]([C:5]([C:6]([C:7]#[N:8])([H:21])[H:22])([O:10][C:11](=[O:12])[C:13]1:[C:14]([H:23]):[C:15]([H:24]):[C:16]([H:25]):[C:17]([H:26]):[C:18]:1[H:27])[H:28])([H:29])[H:30])([H:31])[H:32]
Derived Operators
EVODEX.1-F33 - Elemental Balance
| O | -1 |
| H | -2 |
EVODEX.1-M4 - Mass Difference
-18.010559999999998
EVODEX.1-E482 - Reaction Operator E
[#6:5](-[#6@:4])(-[#7:6](-[H])-[H])=[#8]>>[#6:5](-[#6@:4])#[#7:6]
EVODEX.1-N952 - Reaction Operator N
[H]-[#7:6](-[H])-[#6:5](=[#8])-[#6@@:3]>>[#6:5](-[#6@@:3])#[#7:6]
Source Full Reactions
EVODEX.1-R7042
[H][N:8]([H])[C:7]([C:6]([C:5]([C:4]([C:2]([N:1]([H:31])[H:32])=[O:3])([H:29])[H:30])([O:10][C:11](=[O:12])[C:13]1:[C:14]([H:23]):[C:15]([H:24]):[C:16]([H:25]):[C:17]([H:26]):[C:18]:1[H:27])[H:28])([H:21])[H:22])=[O:9]>>[N:1]([C:2](=[O:3])[C:4]([C:5]([C:6]([C:7]#[N:8])([H:21])[H:22])([O:10][C:11](=[O:12])[C:13]1:[C:14]([H:23]):[C:15]([H:24]):[C:16]([H:25]):[C:17]([H:26]):[C:18]:1[H:27])[H:28])([H:29])[H:30])([H:31])[H:32].[H][O:9][H]