SMIRKS
O=[C:5]([C:3](=[O:2])[O:4][H:19])[C:7]([C:8]1:[C:9]([H:20]):[C:10]([H:21]):[C:11]([H:22]):[C:12]([H:23]):[C:13]:1[H:24])([H:25])[H:26].[H][O:14][O:15][H]>>[H]N([H])[C@:5]([H])([C:3](=[O:2])[O:4][H:19])[C:7]([C:8]1:[C:9]([H:20]):[C:10]([H:21]):[C:11]([H:22]):[C:12]([H:23]):[C:13]:1[H:24])([H:25])[H:26].[O:14]=[O:15]
Derived Operators
EVODEX.1-F251 - Elemental Balance
| O | -1 |
| N | 1 |
| H | 1 |
EVODEX.1-M76 - Mass Difference
-0.9839699999999996
EVODEX.1-E977 - Reaction Operator E
[#8:2]=[#6:3]-[#6:5](=[#8])-[#6:7].[#8:9](-[#8:10]-[H])-[H]>>[#7](-[#6@@:5](-[#6:3]=[#8:2])(-[#6:7])-[H])(-[H])-[H].[#8:9]=[#8:10]
EVODEX.1-C104 - Reaction Operator C
[#8]=[#6:19].[H]-[#8:24]-[#8:25]-[H]>>[H]-[#7](-[H])-[#6:19]-[H].[#8:24]=[#8:25]
EVODEX.1-N238 - Reaction Operator N
[#8]=[#6:5](-[#6:3])-[#6:7].[H]-[#8:17]-[#8:18]-[H]>>[H]-[#7](-[H])-[#6@:5](-[H])(-[#6:3])-[#6:7].[#8:17]=[#8:18]
EVODEX.1-Em360 - Reaction Operator Em
[#8]=[#6:5](-[#6:3]=[#8:2])-[#6:7].[H]-[#8:17]-[#8:18]-[H]>>[H]-[#7](-[H])-[#6:5](-[H])(-[#6:3]=[#8:2])-[#6:7].[#8:17]=[#8:18]
EVODEX.1-Cm129 - Reaction Operator Cm
[#8]=[#6:19].[H]-[#8:24]-[#8:25]-[H]>>[#7]-[#6:19]-[H].[#8:24]=[#8:25]
EVODEX.1-Nm320 - Reaction Operator Nm
[#8]=[#6:5](-[#6:3])-[#6:7].[H]-[#8:17]-[#8:18]-[H]>>[H]-[#7](-[H])-[#6:5](-[H])(-[#6:3])-[#6:7].[#8:17]=[#8:18]
Source Full Reactions
EVODEX.1-R950
[H][N:1]([H:16])[H:17].[O:2]=[C:3]([O:4][H:19])[C:5](=[O:6])[C:7]([C:8]1:[C:9]([H:20]):[C:10]([H:21]):[C:11]([H:22]):[C:12]([H:23]):[C:13]:1[H:24])([H:25])[H:26].[H][O:14][O:15][H]>>[H][C@@:5]([N:1]([H:16])[H:17])([C:3](=[O:2])[O:4][H:19])[C:7]([C:8]1:[C:9]([H:20]):[C:10]([H:21]):[C:11]([H:22]):[C:12]([H:23]):[C:13]:1[H:24])([H:25])[H:26].[O:14]=[O:15].[H][O:6][H]