SMIRKS
[H]OC(=O)[C@@]([H])(N([H])[C:20]([C@@:12]([N:11]([C:3](=[O:2])[C:4](=[C:5]([C:6]1:[C:7]([H:37]):[C:8]([H:38]):[C:9]([H:39]):[O:10]:1)[H:40])[H:41])[H:61])([C:13]([C:14]1:[C:15]([H:42]):[C:16]([H:43]):[C:17]([H:44]):[C:18]([H:45]):[C:19]:1[H:46])([H:47])[H:48])[H:60])=[O:21])C([H])([H])C1:C([H]):N([H]):C2:C([H]):C([H]):C([H]):C([H]):C:1:2>>[H]O[C:20]([C@@:12]([N:11]([C:3](=[O:2])[C:4](=[C:5]([C:6]1:[C:7]([H:37]):[C:8]([H:38]):[C:9]([H:39]):[O:10]:1)[H:40])[H:41])[H:61])([C:13]([C:14]1:[C:15]([H:42]):[C:16]([H:43]):[C:17]([H:44]):[C:18]([H:45]):[C:19]:1[H:46])([H:47])[H:48])[H:60])=[O:21]
Derived Operators
EVODEX.1-F203 - Elemental Balance
| O | -1 |
| C | -11 |
| N | -2 |
| H | -10 |
EVODEX.1-M128 - Mass Difference
-186.0794
EVODEX.1-E906 - Reaction Operator E
[#6:7]-[#6:8](=[#8:9])-[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H]>>[#8](-[#6:8](-[#6:7])=[#8:9])-[H]
EVODEX.1-C569 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:8])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2>>[H]-[#8]-[#6:8]
EVODEX.1-N722 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:8](-[#6:7])=[#8:9])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2>>[H]-[#8]-[#6:8](-[#6:7])=[#8:9]
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-R5690
[O:2]=[C:3]([C:4](=[C:5]([C:6]1:[C:7]([H:37]):[C:8]([H:38]):[C:9]([H:39]):[O:10]:1)[H:40])[H:41])[N:11]([C@@:12]([C:13]([C:14]1:[C:15]([H:42]):[C:16]([H:43]):[C:17]([H:44]):[C:18]([H:45]):[C:19]:1[H:46])([H:47])[H:48])([C:20](=[O:21])[N:22]([C@@:23]([C:24]([C:25]1:[C:26]([H:49]):[N:27]([H:50]):[C:28]2:[C:29]([H:51]):[C:30]([H:52]):[C:31]([H:53]):[C:32]([H:54]):[C:33]:1:2)([H:55])[H:56])([C:34](=[O:35])[O:36][H:57])[H:58])[H:59])[H:60])[H:61].[H][O:1][H:62]>>[H][N:22]([C@@:23]([C:24]([C:25]1:[C:26]([H:49]):[N:27]([H:50]):[C:28]2:[C:29]([H:51]):[C:30]([H:52]):[C:31]([H:53]):[C:32]([H:54]):[C:33]:1:2)([H:55])[H:56])([C:34](=[O:35])[O:36][H:57])[H:58])[H:59].[O:1]([C:20]([C@@:12]([N:11]([C:3](=[O:2])[C:4](=[C:5]([C:6]1:[C:7]([H:37]):[C:8]([H:38]):[C:9]([H:39]):[O:10]:1)[H:40])[H:41])[H:61])([C:13]([C:14]1:[C:15]([H:42]):[C:16]([H:43]):[C:17]([H:44]):[C:18]([H:45]):[C:19]:1[H:46])([H:47])[H:48])[H:60])=[O:21])[H:62]