SMIRKS
[H]C1:C(N([H])[C:14](=[O:15])[C@@:16]([N:17]([H:32])[H:33])([C:18]([C:19]2:[C:20]([H:34]):[C:21]([H:35]):[C:22]([Br:23]):[C:24]([H:36]):[C:25]:2[H:37])([H:38])[H:39])[H:40]):C([H]):C2:O:C(=O):C([H]):C(C([H])([H])C(=O)N([H])[H]):C:2:C:1[H]>>[H]O[C:14](=[O:15])[C@@:16]([N:17]([H:32])[H:33])([C:18]([C:19]1:[C:20]([H:34]):[C:21]([H:35]):[C:22]([Br:23]):[C:24]([H:36]):[C:25]:1[H:37])([H:38])[H:39])[H:40]
Derived Operators
EVODEX.1-F481 - Elemental Balance
| O | -2 |
| C | -11 |
| N | -2 |
| H | -8 |
EVODEX.1-M166 - Mass Difference
-200.05864
EVODEX.1-E1296 - Reaction Operator E
[#6:23](-[#6@:22])(=[#8:24])-[#7](-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](-[#6](-[#6](-[#7](-[H])-[H])=[#8])(-[H])-[H]):[#6](-[H]):[#6](=[#8]):[#8]:[#6]:2:[#6]:1-[H])-[H]>>[#6:23](-[#6@:22])(=[#8:24])-[#8]-[H]
EVODEX.1-C572 - Reaction Operator C
[H]-[#6]1:[#6](-[#7](-[H])-[#6:21]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[H]):[#6]:2:[#6]:1-[H]>>[H]-[#8]-[#6:21]
EVODEX.1-N726 - Reaction Operator N
[H]-[#6]1:[#6](-[#7](-[H])-[#6:21](-[#6@@:20])=[#8:22]):[#6](-[H]):[#6]2:[#8]:[#6](=[#8]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[H]):[#6]:2:[#6]:1-[H]>>[H]-[#8]-[#6:21](-[#6@@:20])=[#8:22]
EVODEX.1-Em3 - Reaction Operator Em
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
EVODEX.1-Nm3 - Reaction Operator Nm
[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]>>[H]-[#8]-[#6:42](-[#6:40])=[#8:43]
Source Full Reactions
EVODEX.1-R5475
[N:1]([C:2](=[O:3])[C:4]([C:5]1:[C:6]([H:30]):[C:7](=[O:8]):[O:9]:[C:10]2:[C:11]([H:31]):[C:12]([N:13]([C:14](=[O:15])[C@@:16]([N:17]([H:32])[H:33])([C:18]([C:19]3:[C:20]([H:34]):[C:21]([H:35]):[C:22]([Br:23]):[C:24]([H:36]):[C:25]:3[H:37])([H:38])[H:39])[H:40])[H:41]):[C:26]([H:42]):[C:27]([H:43]):[C:28]:1:2)([H:44])[H:45])([H:46])[H:47].[H][O:29][H:48]>>[C:14](=[O:15])([C@@:16]([N:17]([H:32])[H:33])([C:18]([C:19]1:[C:20]([H:34]):[C:21]([H:35]):[C:22]([Br:23]):[C:24]([H:36]):[C:25]:1[H:37])([H:38])[H:39])[H:40])[O:29][H:48].[H][N:13]([C:12]1:[C:11]([H:31]):[C:10]2:[O:9]:[C:7](=[O:8]):[C:6]([H:30]):[C:5]([C:4]([C:2]([N:1]([H:46])[H:47])=[O:3])([H:44])[H:45]):[C:28]:2:[C:27]([H:43]):[C:26]:1[H:42])[H:41]