SMIRKS
[H]C1:C([H]):C([H]):C2:C([H]):C(O[C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:35])([H:36])[H:37])([H:33])[H:34])([H:31])[H:32])([H:29])[H:30])([H:27])[H:28])=[O:7]):C([H]):C([H]):C:2:C:1[H].[H][O:19][H:38]>>[C:1]([C:2]([C:3]([C:4]([C:5]([C:6](=[O:7])[O:19][H:38])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])([H:36])[H:37]
Derived Operators
EVODEX.1-F183 - Elemental Balance
| C | -10 |
| O | -1 |
| H | -8 |
EVODEX.1-M124 - Mass Difference
-144.05754
EVODEX.1-E879 - Reaction Operator E
[#6:11](-[#6@:2])(=[#8:12])-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2:[#6]:1-[H].[#8:24](-[H:46])-[H]>>[#6:11](-[#6@:2])(=[#8:12])-[#8:24]-[H:46]
EVODEX.1-C498 - Reaction Operator C
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[H]):[#6](-[#8]-[#6:11]):[#6](-[H]):[#6](-[H]):[#6]:2:[#6]:1-[H].[H]-[#8:24]>>[#6:11]-[#8:24]
EVODEX.1-N614 - Reaction Operator N
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[H]):[#6](-[#8]-[#6:11](-[#6@:2])=[#8:12]):[#6](-[H]):[#6](-[H]):[#6]:2:[#6]:1-[H].[H]-[#8:24]-[H:46]>>[#6:11](-[#6@:2])(=[#8:12])-[#8:24]-[H:46]
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-R4767
[C:1]([C:2]([C:3]([C:4]([C:5]([C:6](=[O:7])[O:8][C:9]1:[C:10]([H:20]):[C:11]([H:21]):[C:12]2:[C:13]([H:22]):[C:14]([H:23]):[C:15]([H:24]):[C:16]([H:25]):[C:17]:2:[C:18]:1[H:26])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])([H:36])[H:37].[H][O:19][H:38]>>[C:1]([C:2]([C:3]([C:4]([C:5]([C:6](=[O:7])[O:19][H:38])([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])([H:36])[H:37].[H][O:8][C:9]1:[C:10]([H:20]):[C:11]([H:21]):[C:12]2:[C:13]([H:22]):[C:14]([H:23]):[C:15]([H:24]):[C:16]([H:25]):[C:17]:2:[C:18]:1[H:26]