SMIRKS
[H]C1:C([H]):C([H]):C2:C([H]):C(O[C:13]([C:5]([N:4]([C:2]([C:1]([H:43])([H:44])[H:45])=[O:3])[H:42])([C:6]([C:7]3:[C:8]([H:27]):[C:9]([H:28]):[C:10]([H:29]):[C:11]([H:30]):[C:12]:3[H:31])([H:32])[H:33])[H:41])=[O:14]):C([H]):C([H]):C:2:C:1[H].[H][O:26][H:46]>>[C:1]([C:2](=[O:3])[N:4]([C:5]([C:6]([C:7]1:[C:8]([H:27]):[C:9]([H:28]):[C:10]([H:29]):[C:11]([H:30]):[C:12]:1[H:31])([H:32])[H:33])([C:13](=[O:14])[O:26][H:46])[H:41])[H:42])([H:43])([H:44])[H:45]
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-R4732
[C:1]([C:2](=[O:3])[N:4]([C:5]([C:6]([C:7]1:[C:8]([H:27]):[C:9]([H:28]):[C:10]([H:29]):[C:11]([H:30]):[C:12]:1[H:31])([H:32])[H:33])([C:13](=[O:14])[O:15][C:16]1:[C:17]([H:34]):[C:18]([H:35]):[C:19]2:[C:20]([H:36]):[C:21]([H:37]):[C:22]([H:38]):[C:23]([H:39]):[C:24]:2:[C:25]:1[H:40])[H:41])[H:42])([H:43])([H:44])[H:45].[H][O:26][H:46]>>[C:1]([C:2](=[O:3])[N:4]([C:5]([C:6]([C:7]1:[C:8]([H:27]):[C:9]([H:28]):[C:10]([H:29]):[C:11]([H:30]):[C:12]:1[H:31])([H:32])[H:33])([C:13](=[O:14])[O:26][H:46])[H:41])[H:42])([H:43])([H:44])[H:45].[H][O:15][C:16]1:[C:17]([H:34]):[C:18]([H:35]):[C:19]2:[C:20]([H:36]):[C:21]([H:37]):[C:22]([H:38]):[C:23]([H:39]):[C:24]:2:[C:25]:1[H:40]