SMIRKS
[H]OC(=O)C(C([H])(C([H])([H])[H])C([H])([H])[H])=[O:5].[H]N([H])[C@@:10]([H])([C:11]([C:12]1:[C:13]([H:29]):[C:14]([H:30]):[C:15]([H:31]):[C:16]([H:32]):[C:17]:1[H:33])([H:34])[H:35])[C:18](=[O:19])[O:20][H:36]>>[O:5]=[C:10]([C:11]([C:12]1:[C:13]([H:29]):[C:14]([H:30]):[C:15]([H:31]):[C:16]([H:32]):[C:17]:1[H:33])([H:34])[H:35])[C:18](=[O:19])[O:20][H:36]
Derived Operators
EVODEX.1-F432 - Elemental Balance
| C | -5 |
| N | -1 |
| O | -2 |
| H | -11 |
EVODEX.1-M554 - Mass Difference
-117.07903
EVODEX.1-E1030 - Reaction Operator E
[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](=[#8:5])-[#6](=[#8])-[#8]-[H])-[H])(-[H])(-[H])-[H].[#6:13]-[#6@:14](-[#7](-[H])-[H])(-[#6:16]=[#8:17])-[H]>>[#8:5]=[#6:14](-[#6:13])-[#6:16]=[#8:17]
EVODEX.1-C431 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6](-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])=[#8:5].[H]-[#7](-[H])-[#6@@:14]-[H]>>[#8:5]=[#6:14]
EVODEX.1-N522 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6](-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])=[#8:5].[H]-[#7](-[H])-[#6@@:14](-[H])(-[#6:13])-[#6:16]>>[#8:5]=[#6:14](-[#6:13])-[#6:16]
EVODEX.1-Em14 - Reaction Operator Em
[#6](=[#8])-[#6](-[#6])=[#8:6].[H]-[#7](-[H])-[#6:11](-[H])(-[#6:12])-[#6:21]=[#8:22]>>[#8:6]=[#6:11](-[#6:12])-[#6:21]=[#8:22]
EVODEX.1-Nm12 - Reaction Operator Nm
[H]-[#7](-[H])-[#6:39](-[H])(-[#6:5])-[#6:37].[#6]-[#6](-[#6])=[#8:47]>>[#6:5]-[#6:39](-[#6:37])=[#8:47]
Source Full Reactions
EVODEX.1-R3640
[C:1]([C:2]([C:3]([H:21])([H:22])[H:23])([C:4](=[O:5])[C:6](=[O:7])[O:8][H:24])[H:25])([H:26])([H:27])[H:28].[H][C@:10]([N:9]([H:38])[H:39])([C:11]([C:12]1:[C:13]([H:29]):[C:14]([H:30]):[C:15]([H:31]):[C:16]([H:32]):[C:17]:1[H:33])([H:34])[H:35])[C:18](=[O:19])[O:20][H:36]>>[H][C@:4]([C:2]([C:1]([H:26])([H:27])[H:28])([C:3]([H:21])([H:22])[H:23])[H:25])([C:6](=[O:7])[O:8][H:24])[N:9]([H:38])[H:39].[O:5]=[C:10]([C:11]([C:12]1:[C:13]([H:29]):[C:14]([H:30]):[C:15]([H:31]):[C:16]([H:32]):[C:17]:1[H:33])([H:34])[H:35])[C:18](=[O:19])[O:20][H:36]