SMIRKS
[H]OC(=O)C(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])=[O:6].[H]N([H])[C@@:20]([H])([C:19]([C:17]([C:16]1:[C:11]([N:10]([H:45])[H:46]):[C:12]([H:35]):[C:13]([H:36]):[C:14]([H:37]):[C:15]:1[H:38])=[O:18])([H:43])[H:44])[C:22](=[O:23])[O:24][H:41]>>[O:6]=[C:20]([C:19]([C:17]([C:16]1:[C:11]([N:10]([H:45])[H:46]):[C:12]([H:35]):[C:13]([H:36]):[C:14]([H:37]):[C:15]:1[H:38])=[O:18])([H:43])[H:44])[C:22](=[O:23])[O:24][H:41]
Derived Operators
EVODEX.1-F265 - Elemental Balance
| O | -2 |
| C | -6 |
| N | -1 |
| H | -13 |
EVODEX.1-M88 - Mass Difference
-131.09469
EVODEX.1-E1004 - Reaction Operator E
[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[#6](=[#8:6])-[#6](=[#8])-[#8]-[H])(-[H])-[H])-[H])(-[H])(-[H])-[H].[#6:19]-[#6@:20](-[#7](-[H])-[H])(-[#6:22]=[#8:23])-[H]>>[#8:6]=[#6:20](-[#6:19])-[#6:22]=[#8:23]
EVODEX.1-C460 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6](-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])=[#8:6].[H]-[#7](-[H])-[#6@@:20]-[H]>>[#8:6]=[#6:20]
EVODEX.1-N559 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6](-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])=[#8:6].[H]-[#7](-[H])-[#6@@:20](-[H])(-[#6:19])-[#6:22]>>[#8:6]=[#6:20](-[#6:19])-[#6:22]
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-R3824
[C:1]([C:2]([C:3]([H:25])([H:26])[H:27])([C:4]([C:5](=[O:6])[C:7](=[O:8])[O:9][H:28])([H:29])[H:30])[H:31])([H:32])([H:33])[H:34].[H][C@@:20]([C:19]([C:17]([C:16]1:[C:11]([N:10]([H:45])[H:46]):[C:12]([H:35]):[C:13]([H:36]):[C:14]([H:37]):[C:15]:1[H:38])=[O:18])([H:43])[H:44])([N:21]([H:39])[H:40])[C:22](=[O:23])[O:24][H:41]>>[H][C@:5]([C:4]([C:2]([C:1]([H:32])([H:33])[H:34])([C:3]([H:25])([H:26])[H:27])[H:31])([H:29])[H:30])([C:7](=[O:8])[O:9][H:28])[N:21]([H:39])[H:40].[O:6]=[C:20]([C:19]([C:17]([C:16]1:[C:11]([N:10]([H:45])[H:46]):[C:12]([H:35]):[C:13]([H:36]):[C:14]([H:37]):[C:15]:1[H:38])=[O:18])([H:43])[H:44])[C:22](=[O:23])[O:24][H:41]