SMIRKS
[H]C1:C([H]):C([H]):C2:C([H]):C(O[C:11]([C@:2]([C:1]([H:43])([H:44])[H:45])([N:3]([C:4](=[O:5])[O:6][C:7]([C:8]([H:25])([H:26])[H:27])([C:9]([H:28])([H:29])[H:30])[C:10]([H:31])([H:32])[H:33])[H:34])[H:42])=[O:12]):C([H]):C([H]):C:2:C:1[H].[H][O:24][H:46]>>[C:1]([C@:2]([N:3]([C:4](=[O:5])[O:6][C:7]([C:8]([H:25])([H:26])[H:27])([C:9]([H:28])([H:29])[H:30])[C:10]([H:31])([H:32])[H:33])[H:34])([C:11](=[O:12])[O:24][H:46])[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-R5836
[C:1]([C@:2]([N:3]([C:4](=[O:5])[O:6][C:7]([C:8]([H:25])([H:26])[H:27])([C:9]([H:28])([H:29])[H:30])[C:10]([H:31])([H:32])[H:33])[H:34])([C:11](=[O:12])[O:13][C:14]1:[C:15]([H:35]):[C:16]([H:36]):[C:17]2:[C:18]([H:37]):[C:19]([H:38]):[C:20]([H:39]):[C:21]([H:40]):[C:22]:2:[C:23]:1[H:41])[H:42])([H:43])([H:44])[H:45].[H][O:24][H:46]>>[C:1]([C@:2]([N:3]([C:4](=[O:5])[O:6][C:7]([C:8]([H:25])([H:26])[H:27])([C:9]([H:28])([H:29])[H:30])[C:10]([H:31])([H:32])[H:33])[H:34])([C:11](=[O:12])[O:24][H:46])[H:42])([H:43])([H:44])[H:45].[H][O:13][C:14]1:[C:15]([H:35]):[C:16]([H:36]):[C:17]2:[C:18]([H:37]):[C:19]([H:38]):[C:20]([H:39]):[C:21]([H:40]):[C:22]:2:[C:23]:1[H:41]