SMIRKS
[H]C1:C([H]):C([H]):C(C([H])([H])OC(=O)N([H])C([H])([H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)[N:15]([C:16]2:[C:17]([H:39]):[C:18]([H:40]):[C:19]([N+:20](=[O:21])[O-:22]):[C:23]([H:41]):[C:24]:2[H:42])[H:43]):C([H]):C:1[H]>>[H][N:15]([C:16]1:[C:17]([H:39]):[C:18]([H:40]):[C:19]([N+:20](=[O:21])[O-:22]):[C:23]([H:41]):[C:24]:1[H:42])[H:43]
Derived Operators
EVODEX.1-F506 - Elemental Balance
| O | -4 |
| C | -15 |
| N | -2 |
| H | -16 |
EVODEX.1-M479 - Mass Difference
-288.11107999999996
EVODEX.1-E1324 - Reaction Operator E
[#6:13]-[#7:14](-[#6](=[#8])-[#6@]1(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7]-1-[#6](=[#8])-[#6](-[#7](-[#6](=[#8])-[#8]-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])-[H])(-[H])-[H])-[H:59]>>[#6:13]-[#7:14](-[H:59])-[H]
EVODEX.1-C611 - Reaction Operator C
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#8]-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7]2-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@]-2(-[H])-[#6](=[#8])-[#7:14]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:14]
EVODEX.1-N766 - Reaction Operator N
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#8]-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7]2-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@]-2(-[H])-[#6](=[#8])-[#7:14](-[#6:13])-[H:59]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:14](-[#6:13])-[H:59]
Source Full Reactions
EVODEX.1-R5662
[O:2]=[C:3]([N:4]([C:5]([C:6](=[O:7])[N:8]1[C:9]([H:33])([H:34])[C:10]([H:35])([H:36])[C:11]([H:37])([H:38])[C@:12]1([C:13](=[O:14])[N:15]([C:16]1:[C:17]([H:39]):[C:18]([H:40]):[C:19]([N+:20](=[O:21])[O-:22]):[C:23]([H:41]):[C:24]:1[H:42])[H:43])[H:44])([H:45])[H:46])[H:47])[O:25][C:26]([C:27]1:[C:28]([H:48]):[C:29]([H:49]):[C:30]([H:50]):[C:31]([H:51]):[C:32]:1[H:52])([H:53])[H:54].[H][O:1][H:55]>>[H][N:15]([C:16]1:[C:17]([H:39]):[C:18]([H:40]):[C:19]([N+:20](=[O:21])[O-:22]):[C:23]([H:41]):[C:24]:1[H:42])[H:43].[O:1]([C:13]([C@@:12]1([H:44])[N:8]([C:6]([C:5]([N:4]([C:3](=[O:2])[O:25][C:26]([C:27]2:[C:28]([H:48]):[C:29]([H:49]):[C:30]([H:50]):[C:31]([H:51]):[C:32]:2[H:52])([H:53])[H:54])[H:47])([H:45])[H:46])=[O:7])[C:9]([H:33])([H:34])[C:10]([H:35])([H:36])[C:11]1([H:37])[H:38])=[O:14])[H:55]