SMIRKS
[H]C1:C([H]):C([H]):C2:C(O[C:12]([C:11]([C:10]([C:9]([C:8]([C:7]([C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:53])([H:54])[H:55])([H:51])[H:52])([H:49])[H:50])([H:47])[H:48])([H:45])[H:46])([H:43])[H:44])([H:41])[H:42])([H:39])[H:40])([H:37])[H:38])([H:35])[H:36])([H:33])[H:34])=[O:13]):C([H]):C([H]):C([H]):C:2:C:1[H].[H][O:25][H:56]>>[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9]([C:10]([C:11]([C:12](=[O:13])[O:25][H:56])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])([H:54])[H:55]
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-R4740
[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9]([C:10]([C:11]([C:12](=[O:13])[O:14][C:15]1:[C:16]([H:26]):[C:17]([H:27]):[C:18]([H:28]):[C:19]2:[C:20]([H:29]):[C:21]([H:30]):[C:22]([H:31]):[C:23]([H:32]):[C:24]:1:2)([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])([H:54])[H:55].[H][O:25][H:56]>>[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9]([C:10]([C:11]([C:12](=[O:13])[O:25][H:56])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])([H:54])[H:55].[H][O:14][C:15]1:[C:16]([H:26]):[C:17]([H:27]):[C:18]([H:28]):[C:19]2:[C:20]([H:29]):[C:21]([H:30]):[C:22]([H:31]):[C:23]([H:32]):[C:24]:1:2