SMIRKS
[H]C1:C([H]):C([H]):C2:C(O[C:4]([C:3]([C:2]([C:1]([H:29])([H:30])[H:31])([H:27])[H:28])([H:25])[H:26])=[O:5]):C([H]):C([H]):C([H]):C:2:C:1[H].[H][O:17][H:32]>>[C:1]([C:2]([C:3]([C:4](=[O:5])[O:17][H:32])([H:25])[H:26])([H:27])[H:28])([H:29])([H:30])[H:31]
Derived Operators
EVODEX.1-F183 - Elemental Balance
| C | -10 |
| O | -1 |
| H | -8 |
EVODEX.1-M124 - Mass Difference
-144.05754
EVODEX.1-E878 - Reaction Operator E
[#6:13]-[#6:14](=[#8:15])-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2.[#8:27](-[H:62])-[H]>>[#6:13]-[#6:14](=[#8:15])-[#8:27]-[H:62]
EVODEX.1-C499 - Reaction Operator C
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#8]-[#6:18]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2:[#6]:1-[H].[H]-[#8:31]>>[#6:18]-[#8:31]
EVODEX.1-N615 - Reaction Operator N
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#8]-[#6:18](-[#6:17])=[#8:19]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2:[#6]:1-[H].[H]-[#8:31]-[H:74]>>[#6:17]-[#6:18](=[#8:19])-[#8:31]-[H:74]
EVODEX.1-Em30 - Reaction Operator Em
[#6]-[#8]-[#6:3](=[#8:2])-[#6:4].[H]-[#8:1]>>[#8:1]-[#6:3](=[#8:2])-[#6:4]
EVODEX.1-Nm30 - Reaction Operator Nm
[#6]-[#8]-[#6:3](=[#8:2])-[#6:4].[H]-[#8:1]>>[#8:1]-[#6:3](=[#8:2])-[#6:4]
Source Full Reactions
EVODEX.1-R4742
[C:1]([C:2]([C:3]([C:4](=[O:5])[O:6][C:7]1:[C:8]([H:18]):[C:9]([H:19]):[C:10]([H:20]):[C:11]2:[C:12]([H:21]):[C:13]([H:22]):[C:14]([H:23]):[C:15]([H:24]):[C:16]:1:2)([H:25])[H:26])([H:27])[H:28])([H:29])([H:30])[H:31].[H][O:17][H:32]>>[C:1]([C:2]([C:3]([C:4](=[O:5])[O:17][H:32])([H:25])[H:26])([H:27])[H:28])([H:29])([H:30])[H:31].[H][O:6][C:7]1:[C:8]([H:18]):[C:9]([H:19]):[C:10]([H:20]):[C:11]2:[C:12]([H:21]):[C:13]([H:22]):[C:14]([H:23]):[C:15]([H:24]):[C:16]:1:2