SMIRKS
[H][N:1]([H:17])[H:18].O=[C:5]([C:3](=[O:2])[O:4][H:20])[C:7]([C:8]1:[C:9]([H:21]):[C:10]([H:22]):[C:11]([O:12][H:23]):[C:13]([H:24]):[C:14]:1[H:25])([H:26])[H:27].[H][O:15][O:16][H]>>[H][C@@:5]([N:1]([H:17])[H:18])([C:3](=[O:2])[O:4][H:20])[C:7]([C:8]1:[C:9]([H:21]):[C:10]([H:22]):[C:11]([O:12][H:23]):[C:13]([H:24]):[C:14]:1[H:25])([H:26])[H:27].[O:15]=[O:16]
Derived Operators
EVODEX.1-F33 - Elemental Balance
| O | -1 |
| H | -2 |
EVODEX.1-M4 - Mass Difference
-18.010559999999998
EVODEX.1-E498 - Reaction Operator E
[#7:1](-[H:11])(-[H:12])-[H].[#8:2]=[#6:3]-[#6:5](=[#8])-[#6:7].[#8:9](-[#8:10]-[H])-[H]>>[#7:1](-[#6@@:5](-[#6:3]=[#8:2])(-[#6:7])-[H])(-[H:11])-[H:12].[#8:9]=[#8:10]
EVODEX.1-C105 - Reaction Operator C
[#8]=[#6:19].[H]-[#7:23].[H]-[#8:24]-[#8:25]-[H]>>[H]-[#6:19]-[#7:23].[#8:24]=[#8:25]
EVODEX.1-N239 - Reaction Operator N
[H]-[#7:1](-[H:11])-[H:12].[#8]=[#6:5](-[#6:3])-[#6:7].[H]-[#8:9]-[#8:10]-[H]>>[H]-[#6@:5](-[#7:1](-[H:11])-[H:12])(-[#6:3])-[#6:7].[#8:9]=[#8:10]
EVODEX.1-Em361 - Reaction Operator Em
[H]-[#7:1].[#8]=[#6:5](-[#6:3]=[#8:2])-[#6:7].[H]-[#8:9]-[#8:10]-[H]>>[H]-[#6:5](-[#7:1])(-[#6:3]=[#8:2])-[#6:7].[#8:9]=[#8:10]
EVODEX.1-Cm130 - Reaction Operator Cm
[#8]=[#6:19].[H]-[#7:23].[H]-[#8:24]-[#8:25]-[H]>>[H]-[#6:19]-[#7:23].[#8:24]=[#8:25]
EVODEX.1-Nm321 - Reaction Operator Nm
[H]-[#7:1].[#8]=[#6:5](-[#6:3])-[#6:7].[H]-[#8:9]-[#8:10]-[H]>>[H]-[#6:5](-[#7:1])(-[#6:3])-[#6:7].[#8:9]=[#8:10]
Source Full Reactions
EVODEX.1-R967
[H][N:1]([H:17])[H:18].[O:2]=[C:3]([O:4][H:20])[C:5](=[O:6])[C:7]([C:8]1:[C:9]([H:21]):[C:10]([H:22]):[C:11]([O:12][H:23]):[C:13]([H:24]):[C:14]:1[H:25])([H:26])[H:27].[H][O:15][O:16][H]>>[H][C@@:5]([N:1]([H:17])[H:18])([C:3](=[O:2])[O:4][H:20])[C:7]([C:8]1:[C:9]([H:21]):[C:10]([H:22]):[C:11]([O:12][H:23]):[C:13]([H:24]):[C:14]:1[H:25])([H:26])[H:27].[O:15]=[O:16].[H][O:6][H]