SMIRKS
[H]OC(=O)[C@@]([H])(N([H])[C:13]([C:12]([C@:11]1([H:39])[C@:6]([C:5]([C:4](=[C:3]([C:2]([C:1]([H:46])([H:47])[H:48])([H:44])[H:45])[H:43])[H:42])([H:40])[H:41])([H:24])[C:7](=[O:8])[C:9]([H:25])([H:26])[C:10]1([H:27])[H:28])([H:37])[H:38])=[O:14])[C@]([H])(O[H])C([H])([H])[H]>>[H]O[C:13]([C:12]([C@:11]1([H:39])[C@:6]([C:5]([C:4](=[C:3]([C:2]([C:1]([H:46])([H:47])[H:48])([H:44])[H:45])[H:43])[H:42])([H:40])[H:41])([H:24])[C:7](=[O:8])[C:9]([H:25])([H:26])[C:10]1([H:27])[H:28])([H:37])[H:38])=[O:14]
Derived Operators
EVODEX.1-F256 - Elemental Balance
| C | -4 |
| N | -1 |
| O | -2 |
| H | -7 |
EVODEX.1-M574 - Mass Difference
-101.04771
EVODEX.1-E984 - Reaction Operator E
[#6](-[#6@@](-[#8]-[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-C624 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:6])-[#6@](-[H])(-[#8]-[H])-[#6](-[H])(-[H])-[H]>>[H]-[#8]-[#6:6]
EVODEX.1-N779 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:6](=[#8:7])-[#6:8])-[#6@](-[H])(-[#8]-[H])-[#6](-[H])(-[H])-[H]>>[H]-[#8]-[#6:6](=[#8:7])-[#6:8]
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-R6239
[C:1]([C:2]([C:3](=[C:4]([C:5]([C@@:6]1([H:24])[C:7](=[O:8])[C:9]([H:25])([H:26])[C:10]([H:27])([H:28])[C@@:11]1([C:12]([C:13](=[O:14])[N:15]([C@:16]([C:17](=[O:18])[O:19][H:29])([C@@:20]([C:21]([H:30])([H:31])[H:32])([O:22][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][O:23][H:49]>>[C:1]([C:2]([C:3](=[C:4]([C:5]([C@@:6]1([H:24])[C:7](=[O:8])[C:9]([H:25])([H:26])[C:10]([H:27])([H:28])[C@@:11]1([C:12]([C:13](=[O:14])[O:23][H:49])([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][N:15]([C@:16]([C:17](=[O:18])[O:19][H:29])([C@@:20]([C:21]([H:30])([H:31])[H:32])([O:22][H:33])[H:34])[H:35])[H:36]