SMIRKS
[H]OC(=O)[C@@]([H])(N([H])[C:14]([C@@:13]1([H:49])[N:9]([C:7]([C@:5]([C@:3]([C:2]([C:1]([H:54])([H:55])[H:56])([H:52])[H:53])([C:4]([H:26])([H:27])[H:28])[H:51])([N:6]([H:29])[H:30])[H:50])=[O:8])[C:10]([H:31])([H:32])[C:11]([H:33])([H:34])[C:12]1([H:35])[H:36])=[O:15])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]>>[H]O[C:14]([C@@:13]1([H:49])[N:9]([C:7]([C@:5]([C@:3]([C:2]([C:1]([H:54])([H:55])[H:56])([H:52])[H:53])([C:4]([H:26])([H:27])[H:28])[H:51])([N:6]([H:29])[H:30])[H:50])=[O:8])[C:10]([H:31])([H:32])[C:11]([H:33])([H:34])[C:12]1([H:35])[H:36])=[O:15]
Derived Operators
EVODEX.1-F252 - Elemental Balance
| O | -1 |
| C | -6 |
| N | -1 |
| H | -11 |
EVODEX.1-M83 - Mass Difference
-113.08413
EVODEX.1-E970 - Reaction Operator E
[#6](-[#6](-[#6@@](-[#6](-[H])(-[H])-[H])(-[#6@](-[#7](-[#6:7](-[#6:8])=[#8:9])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H])(-[H])-[H])(-[H])(-[H])-[H]>>[#6:7](-[#6:8])(=[#8:9])-[#8]-[H]
EVODEX.1-C555 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:7])-[#6@@](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H]>>[H]-[#8]-[#6:7]
EVODEX.1-N708 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:7](=[#8:8])-[#6:9])-[#6@@](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H]>>[H]-[#8]-[#6:7](=[#8:8])-[#6:9]
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-R5612
[C:1]([C:2]([C@:3]([C:4]([H:26])([H:27])[H:28])([C@:5]([N:6]([H:29])[H:30])([C:7](=[O:8])[N:9]1[C:10]([H:31])([H:32])[C:11]([H:33])([H:34])[C:12]([H:35])([H:36])[C@:13]1([C:14](=[O:15])[N:16]([C@:17]([C:18](=[O:19])[O:20][H:37])([C@@:21]([C:22]([H:38])([H:39])[H:40])([C:23]([C:24]([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:56].[H][O:25][H:57]>>[C:1]([C:2]([C@:3]([C:4]([H:26])([H:27])[H:28])([C@:5]([N:6]([H:29])[H:30])([C:7](=[O:8])[N:9]1[C:10]([H:31])([H:32])[C:11]([H:33])([H:34])[C:12]([H:35])([H:36])[C@:13]1([C:14](=[O:15])[O:25][H:57])[H:49])[H:50])[H:51])([H:52])[H:53])([H:54])([H:55])[H:56].[H][N:16]([C@:17]([C:18](=[O:19])[O:20][H:37])([C@@:21]([C:22]([H:38])([H:39])[H:40])([C:23]([C:24]([H:41])([H:42])[H:43])([H:44])[H:45])[H:46])[H:47])[H:48]