SMIRKS
[H]OC(=O)[C@]([H])(C([H])([H])[H])[N:12]([H:16])[H:17].O=[C:2]([C:1]([H:28])([H:29])[H:30])[C:4]1:[C:5]([H:23]):[C:6]([H:24]):[C:7]([H:25]):[C:8]([H:26]):[C:9]:1[H:27]>>[H][C@:2]([C:1]([H:28])([H:29])[H:30])([C:4]1:[C:5]([H:23]):[C:6]([H:24]):[C:7]([H:25]):[C:8]([H:26]):[C:9]:1[H:27])[N:12]([H:16])[H:17]
Derived Operators
EVODEX.1-F51 - Elemental Balance
| C | -3 |
| O | -3 |
| H | -4 |
EVODEX.1-M54 - Mass Difference
-88.01602
EVODEX.1-E566 - Reaction Operator E
[#6:3]-[#6:4](-[#6:5])=[#8].[#6](-[#6@@](-[#7:9](-[H:23])-[H:24])(-[#6](=[#8])-[#8]-[H])-[H])(-[H])(-[H])-[H]>>[#6:3]-[#6@@:4](-[#6:5])(-[#7:9](-[H:23])-[H:24])-[H]
EVODEX.1-C126 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@](-[H])(-[#6](-[H])(-[H])-[H])-[#7:3].[#8]=[#6:19]>>[H]-[#6:19]-[#7:3]
EVODEX.1-N516 - Reaction Operator N
[#8]=[#6:4](-[#6:3])-[#6:5].[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#6](-[H])(-[H])-[H])-[#7:9](-[H:23])-[H:24]>>[H]-[#6@:4](-[#6:3])(-[#6:5])-[#7:9](-[H:23])-[H:24]
EVODEX.1-Em105 - Reaction Operator Em
[#8]=[#6:35](-[#6:33])-[#6:37].[#6]-[#6](-[H])(-[#6])-[#7:39]>>[H]-[#6:35](-[#7:39])(-[#6:33])-[#6:37]
EVODEX.1-Nm15 - Reaction Operator Nm
[#6]-[#6](-[H])(-[#6])-[#7:5].[#8]=[#6:15](-[#6:14])-[#6:17]>>[H]-[#6:15](-[#7:5])(-[#6:14])-[#6:17]
Source Full Reactions
EVODEX.1-R3534
[H][C@@:11]([C:10]([H:20])([H:21])[H:22])([N:12]([H:16])[H:17])[C:13](=[O:14])[O:15][H:18].[C:1]([C:2](=[O:3])[C:4]1:[C:5]([H:23]):[C:6]([H:24]):[C:7]([H:25]):[C:8]([H:26]):[C:9]:1[H:27])([H:28])([H:29])[H:30]>>[H][C@:2]([C:1]([H:28])([H:29])[H:30])([C:4]1:[C:5]([H:23]):[C:6]([H:24]):[C:7]([H:25]):[C:8]([H:26]):[C:9]:1[H:27])[N:12]([H:16])[H:17].[O:3]=[C:11]([C:10]([H:20])([H:21])[H:22])[C:13](=[O:14])[O:15][H:18]