SMIRKS
[H]OC(=O)[C@@]([H])(N([H])[C:7]([C@:5]([C:4]([C:2]([C:1]([H:42])([H:43])[H:44])([C:3]([H:23])([H:24])[H:25])[H:41])([H:39])[H:40])([N:6]([H:26])[H:27])[H:38])=[O:8])C([H])([H])C1:C([H]):C([H]):C(O[H]):C([H]):C:1[H]>>[H]O[C:7]([C@:5]([C:4]([C:2]([C:1]([H:42])([H:43])[H:44])([C:3]([H:23])([H:24])[H:25])[H:41])([H:39])[H:40])([N:6]([H:26])[H:27])[H:38])=[O:8]
Derived Operators
EVODEX.1-F200 - Elemental Balance
| O | -2 |
| C | -9 |
| N | -1 |
| H | -9 |
EVODEX.1-M127 - Mass Difference
-163.06337
EVODEX.1-E902 - Reaction Operator E
[#8:2]=[#6:3](-[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H])-[#6:17]>>[#8](-[#6:3](=[#8:2])-[#6:17])-[H]
EVODEX.1-C550 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[#7](-[H])-[#6:3])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#8]-[#6:3]
EVODEX.1-N702 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6](-[H])(-[#7](-[H])-[#6:3](=[#8:2])-[#6:4])-[#6](-[H])(-[H])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#8]-[#6:3](=[#8:2])-[#6:4]
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-R5412
[C:1]([C:2]([C:3]([H:23])([H:24])[H:25])([C:4]([C@:5]([N:6]([H:26])[H:27])([C:7](=[O:8])[N:9]([C@@:10]([C:11]([C:12]1:[C:13]([H:28]):[C:14]([H:29]):[C:15]([O:16][H:30]):[C:17]([H:31]):[C:18]:1[H:32])([H:33])[H:34])([C:19](=[O:20])[O:21][H:35])[H:36])[H:37])[H:38])([H:39])[H:40])[H:41])([H:42])([H:43])[H:44].[H][O:22][H:45]>>[C:1]([C:2]([C:3]([H:23])([H:24])[H:25])([C:4]([C@:5]([N:6]([H:26])[H:27])([C:7](=[O:8])[O:22][H:45])[H:38])([H:39])[H:40])[H:41])([H:42])([H:43])[H:44].[H][N:9]([C@@:10]([C:11]([C:12]1:[C:13]([H:28]):[C:14]([H:29]):[C:15]([O:16][H:30]):[C:17]([H:31]):[C:18]:1[H:32])([H:33])[H:34])([C:19](=[O:20])[O:21][H:35])[H:36])[H:37]