SMIRKS
[H]OC(=O)[C@@]1([H])N([C:7]([C@:5]([C:4]([C:2]([C:1]([H:35])([H:36])[H:37])([C:3]([H:18])([H:19])[H:20])[H:34])([H:32])[H:33])([N:6]([H:21])[H:22])[H:31])=[O:8])C([H])([H])C([H])([H])C1([H])[H]>>[H]O[C:7]([C@:5]([C:4]([C:2]([C:1]([H:35])([H:36])[H:37])([C:3]([H:18])([H:19])[H:20])[H:34])([H:32])[H:33])([N:6]([H:21])[H:22])[H:31])=[O:8]
Derived Operators
EVODEX.1-F278 - Elemental Balance
| O | -1 |
| C | -5 |
| N | -1 |
| H | -7 |
EVODEX.1-M142 - Mass Difference
-97.05281
EVODEX.1-E1032 - Reaction Operator E
[#8]=[#6](-[#8]-[H])-[#6]1(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7]-1-[#6:10](=[#8:11])-[#6:12]>>[#8](-[#6:10](=[#8:11])-[#6:12])-[H]
EVODEX.1-C593 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6]1(-[H])-[#7](-[#6:2])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6]-1(-[H])-[H]>>[H]-[#8]-[#6:2]
EVODEX.1-N749 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6]1(-[H])-[#7](-[#6:2](-[#6:1])=[#8:3])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6]-1(-[H])-[H]>>[H]-[#8]-[#6:2](-[#6:1])=[#8:3]
EVODEX.1-Em53 - Reaction Operator Em
[#6]-[#7](-[#6:2](-[#6:1])=[#8:3])-[#6]>>[H]-[#8]-[#6:2](-[#6:1])=[#8:3]
EVODEX.1-Nm60 - Reaction Operator Nm
[#6]-[#7](-[#6:2](-[#6:1])=[#8:3])-[#6]>>[H]-[#8]-[#6:2](-[#6:1])=[#8:3]
Source Full Reactions
EVODEX.1-R5571
[C:1]([C:2]([C:3]([H:18])([H:19])[H:20])([C:4]([C@:5]([N:6]([H:21])[H:22])([C:7](=[O:8])[N:9]1[C:10]([H:23])([H:24])[C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[C@:13]1([C:14](=[O:15])[O:16][H:29])[H:30])[H:31])([H:32])[H:33])[H:34])([H:35])([H:36])[H:37].[H][O:17][H:38]>>[C:1]([C:2]([C:3]([H:18])([H:19])[H:20])([C:4]([C@:5]([N:6]([H:21])[H:22])([C:7](=[O:8])[O:17][H:38])[H:31])([H:32])[H:33])[H:34])([H:35])([H:36])[H:37].[H][N:9]1[C:10]([H:23])([H:24])[C:11]([H:25])([H:26])[C:12]([H:27])([H:28])[C@:13]1([C:14](=[O:15])[O:16][H:29])[H:30]