SMIRKS
[H]OC(=O)[C@@]1([H])N([C:13]([C@@:5]([N:4]([C:3](=[O:2])[O:23][C:24]([C:25]2:[C:26]([H:48]):[C:27]([H:49]):[C:28]([H:50]):[C:29]([H:51]):[C:30]:2[H:52])([H:53])[H:54])[H:47])([C:6]([C:7]2:[C:8]([H:31]):[C:9]([H:32]):[C:10]([H:33]):[C:11]([H:34]):[C:12]:2[H:35])([H:36])[H:37])[H:46])=[O:14])C([H])([H])C([H])([H])C1([H])[H]>>[H]O[C:13]([C@@:5]([N:4]([C:3](=[O:2])[O:23][C:24]([C:25]1:[C:26]([H:48]):[C:27]([H:49]):[C:28]([H:50]):[C:29]([H:51]):[C:30]:1[H:52])([H:53])[H:54])[H:47])([C:6]([C:7]1:[C:8]([H:31]):[C:9]([H:32]):[C:10]([H:33]):[C:11]([H:34]):[C:12]:1[H:35])([H:36])[H:37])[H:46])=[O:14]
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-R5686
[O:2]=[C:3]([N:4]([C@@:5]([C:6]([C:7]1:[C:8]([H:31]):[C:9]([H:32]):[C:10]([H:33]):[C:11]([H:34]):[C:12]:1[H:35])([H:36])[H:37])([C:13](=[O:14])[N:15]1[C:16]([H:38])([H:39])[C:17]([H:40])([H:41])[C:18]([H:42])([H:43])[C@:19]1([C:20](=[O:21])[O:22][H:44])[H:45])[H:46])[H:47])[O:23][C:24]([C:25]1:[C:26]([H:48]):[C:27]([H:49]):[C:28]([H:50]):[C:29]([H:51]):[C:30]:1[H:52])([H:53])[H:54].[H][O:1][H:55]>>[H][N:15]1[C:16]([H:38])([H:39])[C:17]([H:40])([H:41])[C:18]([H:42])([H:43])[C@:19]1([C:20](=[O:21])[O:22][H:44])[H:45].[O:1]([C:13]([C@@:5]([N:4]([C:3](=[O:2])[O:23][C:24]([C:25]1:[C:26]([H:48]):[C:27]([H:49]):[C:28]([H:50]):[C:29]([H:51]):[C:30]:1[H:52])([H:53])[H:54])[H:47])([C:6]([C:7]1:[C:8]([H:31]):[C:9]([H:32]):[C:10]([H:33]):[C:11]([H:34]):[C:12]:1[H:35])([H:36])[H:37])[H:46])=[O:14])[H:55]