SMIRKS
[H]OC(=O)[C@@]([H])(N([H])[C:7](=[O:8])[C:9]([C:10]1:[C:11]([H:23]):[C:12]([H:24]):[C:13]([H:25]):[C:14]([H:26]):[C:15]:1[H:27])([H:28])[H:29])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H].[H][O:19][H:39]>>[C:7](=[O:8])([C:9]([C:10]1:[C:11]([H:23]):[C:12]([H:24]):[C:13]([H:25]):[C:14]([H:26]):[C:15]:1[H:27])([H:28])[H:29])[O:19][H:39]
Derived Operators
EVODEX.1-F276 - Elemental Balance
| C | -6 |
| N | -1 |
| O | -2 |
| H | -13 |
EVODEX.1-M182 - Mass Difference
-131.09469
EVODEX.1-E1002 - Reaction Operator E
[#6:2]-[#6:3](=[#8:4])-[#7](-[#6@](-[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H].[#8:14](-[H:32])-[H]>>[#6:2]-[#6:3](=[#8:4])-[#8:14]-[H:32]
EVODEX.1-C553 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@](-[H])(-[#7](-[H])-[#6:3])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H].[H]-[#8:14]>>[#6:3]-[#8:14]
EVODEX.1-N706 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@](-[H])(-[#7](-[H])-[#6:3](-[#6:2])=[#8:4])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H].[H]-[#8:14]-[H:32]>>[#6:2]-[#6:3](=[#8:4])-[#8:14]-[H:32]
EVODEX.1-Em2 - Reaction Operator Em
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
EVODEX.1-Nm2 - Reaction Operator Nm
[H]-[#7](-[#6])-[#6:4](-[#6:3])=[#8:5].[H]-[#8:13]>>[#6:3]-[#6:4](=[#8:5])-[#8:13]
Source Full Reactions
EVODEX.1-R6220
[C:1]([C:2]([C:3]([H:20])([H:21])[H:22])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C:9]([C:10]1:[C:11]([H:23]):[C:12]([H:24]):[C:13]([H:25]):[C:14]([H:26]):[C:15]:1[H:27])([H:28])[H:29])[H:30])([C:16](=[O:17])[O:18][H:31])[H:32])([H:33])[H:34])[H:35])([H:36])([H:37])[H:38].[H][O:19][H:39]>>[C:7](=[O:8])([C:9]([C:10]1:[C:11]([H:23]):[C:12]([H:24]):[C:13]([H:25]):[C:14]([H:26]):[C:15]:1[H:27])([H:28])[H:29])[O:19][H:39].[H][N:6]([C@@:5]([C:4]([C:2]([C:1]([H:36])([H:37])[H:38])([C:3]([H:20])([H:21])[H:22])[H:35])([H:33])[H:34])([C:16](=[O:17])[O:18][H:31])[H:32])[H:30]