SMIRKS
[H]OC(=O)C(C([H])([H])C([H])([H])[H])=[O:4].[H]N([H])[C@@:9]([H])([C:10]([C:11]1:[C:12]([H:29]):[N:13]([H:30]):[C:14]2:[C:15]([H:31]):[C:16]([H:32]):[C:17]([H:33]):[C:18]([H:34]):[C:19]:1:2)([H:35])[H:36])[C:20](=[O:21])[O:22][H:37]>>[O:4]=[C:9]([C:10]([C:11]1:[C:12]([H:29]):[N:13]([H:30]):[C:14]2:[C:15]([H:31]):[C:16]([H:32]):[C:17]([H:33]):[C:18]([H:34]):[C:19]:1:2)([H:35])[H:36])[C:20](=[O:21])[O:22][H:37]
Derived Operators
EVODEX.1-F167 - Elemental Balance
| O | -2 |
| C | -4 |
| N | -1 |
| H | -9 |
EVODEX.1-M260 - Mass Difference
-103.06337
EVODEX.1-E833 - Reaction Operator E
[#6](-[#6](-[#6](=[#8:4])-[#6](=[#8])-[#8]-[H])(-[H])-[H])(-[H])(-[H])-[H].[#7](-[#6@@:9](-[#6:10])(-[#6:12]=[#8:13])-[H])(-[H])-[H]>>[#8:4]=[#6:9](-[#6:10])-[#6:12]=[#8:13]
EVODEX.1-C450 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6](-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H])=[#8:4].[H]-[#7](-[H])-[#6@@:9]-[H]>>[#8:4]=[#6:9]
EVODEX.1-N547 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6](-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H])=[#8:4].[H]-[#7](-[H])-[#6@@:9](-[H])(-[#6:10])-[#6:12]>>[#8:4]=[#6:9](-[#6:10])-[#6:12]
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-R3631
[C:1]([C:2]([C:3](=[O:4])[C:5](=[O:6])[O:7][H:23])([H:24])[H:25])([H:26])([H:27])[H:28].[H][C@:9]([N:8]([H:39])[H:40])([C:10]([C:11]1:[C:12]([H:29]):[N:13]([H:30]):[C:14]2:[C:15]([H:31]):[C:16]([H:32]):[C:17]([H:33]):[C:18]([H:34]):[C:19]:1:2)([H:35])[H:36])[C:20](=[O:21])[O:22][H:37]>>[H][C:3]([C:2]([C:1]([H:26])([H:27])[H:28])([H:24])[H:25])([C:5](=[O:6])[O:7][H:23])[N:8]([H:39])[H:40].[O:4]=[C:9]([C:10]([C:11]1:[C:12]([H:29]):[N:13]([H:30]):[C:14]2:[C:15]([H:31]):[C:16]([H:32]):[C:17]([H:33]):[C:18]([H:34]):[C:19]:1:2)([H:35])[H:36])[C:20](=[O:21])[O:22][H:37]