SMIRKS
[H]OC(=O)[C@@]([H])(N([H])[C:12]([C:11]([C:10]([C:9]([C:8]([C:7]([C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:53])([H:54])[H:55])([H:51])[H:52])([H:49])[H:50])([H:47])[H:48])([H:45])[H:46])([H:43])[H:44])([H:41])[H:42])([H:39])[H:40])([H:37])[H:38])([H:35])[H:36])([H:33])[H:34])=[O:13])C([H])(C([H])([H])[H])C([H])([H])[H]>>[H]O[C:12]([C:11]([C:10]([C:9]([C:8]([C:7]([C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:53])([H:54])[H:55])([H:51])[H:52])([H:49])[H:50])([H:47])[H:48])([H:45])[H:46])([H:43])[H:44])([H:41])[H:42])([H:39])[H:40])([H:37])[H:38])([H:35])[H:36])([H:33])[H:34])=[O:13]
Derived Operators
EVODEX.1-F257 - Elemental Balance
| O | -1 |
| C | -5 |
| N | -1 |
| H | -9 |
EVODEX.1-M179 - Mass Difference
-99.06847
EVODEX.1-E985 - Reaction Operator E
[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[#7](-[#6:6](=[#8:7])-[#6:8])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H])(-[H])(-[H])-[H]>>[#6:6](=[#8:7])(-[#6:8])-[#8]-[H]
EVODEX.1-C556 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:12])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]>>[H]-[#8]-[#6:12]
EVODEX.1-N709 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:12](-[#6:11])=[#8:13])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]>>[H]-[#8]-[#6:12](-[#6:11])=[#8:13]
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-R6260
[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9]([C:10]([C:11]([C:12](=[O:13])[N:14]([C@:15]([C:16](=[O:17])[O:18][H:23])([C:19]([C:20]([H:24])([H:25])[H:26])([C:21]([H:27])([H:28])[H:29])[H:30])[H:31])[H:32])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])([H:54])[H:55].[H][O:22][H:56]>>[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9]([C:10]([C:11]([C:12](=[O:13])[O:22][H:56])([H:33])[H:34])([H:35])[H:36])([H:37])[H:38])([H:39])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])([H:51])[H:52])([H:53])([H:54])[H:55].[H][N:14]([C@:15]([C:16](=[O:17])[O:18][H:23])([C:19]([C:20]([H:24])([H:25])[H:26])([C:21]([H:27])([H:28])[H:29])[H:30])[H:31])[H:32]