SMIRKS
[H]C1:C([H]):C([H]):C(C([H])([H])OC(=O)N([H])C([H])([H])C(=O)[N:13]([C@:4]([C:2]([N:1]([H:48])[H:49])=[O:3])([C:5]([C:6]2:[C:7]([H:29]):[C:8]([H:30]):[C:9]([O:10][H:31]):[C:11]([H:32]):[C:12]:2[H:33])([H:34])[H:35])[H:47])[H:46]):C([H]):C:1[H]>>[H][N:13]([C@:4]([C:2]([N:1]([H:48])[H:49])=[O:3])([C:5]([C:6]1:[C:7]([H:29]):[C:8]([H:30]):[C:9]([O:10][H:31]):[C:11]([H:32]):[C:12]:1[H:33])([H:34])[H:35])[H:47])[H:46]
Derived Operators
EVODEX.1-F258 - Elemental Balance
| C | -10 |
| N | -1 |
| O | -3 |
| H | -9 |
EVODEX.1-M308 - Mass Difference
-191.05827
EVODEX.1-E986 - Reaction Operator E
[#8]=[#6](-[#6](-[#7](-[#6](=[#8])-[#8]-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])-[H])(-[H])-[H])-[#7:16](-[#6@@:17])-[H:85]>>[#7:16](-[#6@@:17])(-[H:85])-[H]
EVODEX.1-C606 - Reaction Operator C
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#8]-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7:13]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:13]
EVODEX.1-N763 - Reaction Operator N
[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#8]-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7:13](-[#6@:4])-[H:46]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:13](-[#6@:4])-[H:46]
Source Full Reactions
EVODEX.1-R5971
[N:1]([C:2](=[O:3])[C@:4]([C:5]([C:6]1:[C:7]([H:29]):[C:8]([H:30]):[C:9]([O:10][H:31]):[C:11]([H:32]):[C:12]:1[H:33])([H:34])[H:35])([N:13]([C:14](=[O:15])[C:16]([N:17]([C:18](=[O:19])[O:20][C:21]([C:22]1:[C:23]([H:36]):[C:24]([H:37]):[C:25]([H:38]):[C:26]([H:39]):[C:27]:1[H:40])([H:41])[H:42])[H:43])([H:44])[H:45])[H:46])[H:47])([H:48])[H:49].[H][O:28][H:50]>>[C:14](=[O:15])([C:16]([N:17]([C:18](=[O:19])[O:20][C:21]([C:22]1:[C:23]([H:36]):[C:24]([H:37]):[C:25]([H:38]):[C:26]([H:39]):[C:27]:1[H:40])([H:41])[H:42])[H:43])([H:44])[H:45])[O:28][H:50].[H][N:13]([C@:4]([C:2]([N:1]([H:48])[H:49])=[O:3])([C:5]([C:6]1:[C:7]([H:29]):[C:8]([H:30]):[C:9]([O:10][H:31]):[C:11]([H:32]):[C:12]:1[H:33])([H:34])[H:35])[H:47])[H:46]