SMIRKS
[H][O:5][C:4]([C:3]([N:2]([C:1]([H:39])([H:40])[H:41])[H:38])([H:36])[H:37])([H:34])[H:35].[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C:13]([C:12](=[C:11]([C:10]2:[C:9]([H:42]):[C:8]([O:7][C:6]([H:61])([H:62])[H:63]):[C:31]([O:32][H:60]):[C:28]([O:29][C:30]([H:57])([H:58])[H:59]):[C:27]:2[H:56])[H:55])[H:54])=[O:14])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]>>[C:1]([N:2]([C:3]([C:4]([O:5][C:13]([C:12](=[C:11]([C:10]1:[C:9]([H:42]):[C:8]([O:7][C:6]([H:61])([H:62])[H:63]):[C:31]([O:32][H:60]):[C:28]([O:29][C:30]([H:57])([H:58])[H:59]):[C:27]:1[H:56])[H:55])[H:54])=[O:14])([H:34])[H:35])([H:36])[H:37])[H:38])([H:39])([H:40])[H:41]
Derived Operators
EVODEX.1-F359 - Elemental Balance
| O | -6 |
| C | -6 |
| H | -12 |
EVODEX.1-M41 - Mass Difference
-180.06336000000002
EVODEX.1-E1100 - Reaction Operator E
[#8:1]=[#6:2](-[#6:3]=[#6:4])-[#8]-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[H])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H].[#6:30]-[#8:32]-[H]>>[#8:1]=[#6:2](-[#6:3]=[#6:4])-[#8:32]-[#6:30]
EVODEX.1-C45 - Reaction Operator C
[H]-[#8]-[#6](-[H])(-[H])-[#6]1(-[H])-[#8]-[#6](-[H])(-[#8]-[#6:20])-[#6](-[H])(-[#8]-[H])-[#6](-[H])(-[#8]-[H])-[#6]-1(-[H])-[#8]-[H].[H]-[#8:50]>>[#6:20]-[#8:50]
EVODEX.1-N420 - Reaction Operator N
[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#8]-[#6:8](-[#6:7])=[#8:9])-[#6@](-[H])(-[#8]-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H].[H]-[#8:34]-[#6:32]>>[#6:7]-[#6:8](=[#8:9])-[#8:34]-[#6:32]
EVODEX.1-Em465 - Reaction Operator Em
[#6]-[#8]-[#6:8](-[#6:7]=[#6:6])=[#8:9].[H]-[#8:34]-[#6:32]>>[#6:6]=[#6:7]-[#6:8](=[#8:9])-[#8:34]-[#6:32]
EVODEX.1-Nm129 - Reaction Operator Nm
[#6]-[#8]-[#6:4](=[#8:5])-[#6:6].[H]-[#8:15]-[#6:16]>>[#6:4](=[#8:5])(-[#6:6])-[#8:15]-[#6:16]
Source Full Reactions
EVODEX.1-R2852
[H][O:5][C:4]([C:3]([N:2]([C:1]([H:39])([H:40])[H:41])[H:38])([H:36])[H:37])([H:34])[H:35].[C:6]([O:7][C:8]1:[C:9]([H:42]):[C:10]([C:11](=[C:12]([C:13](=[O:14])[O:15][C@:16]2([H:43])[O:17][C@@:18]([C:19]([O:20][H:44])([H:45])[H:46])([H:47])[C@:21]([O:22][H:48])([H:49])[C@@:23]([O:24][H:50])([H:51])[C@:25]2([O:26][H:52])[H:53])[H:54])[H:55]):[C:27]([H:56]):[C:28]([O:29][C:30]([H:57])([H:58])[H:59]):[C:31]:1[O:32][H:60])([H:61])([H:62])[H:63]>>[C:1]([N:2]([C:3]([C:4]([O:5][C:13]([C:12](=[C:11]([C:10]1:[C:9]([H:42]):[C:8]([O:7][C:6]([H:61])([H:62])[H:63]):[C:31]([O:32][H:60]):[C:28]([O:29][C:30]([H:57])([H:58])[H:59]):[C:27]:1[H:56])[H:55])[H:54])=[O:14])([H:34])[H:35])([H:36])[H:37])[H:38])([H:39])([H:40])[H:41].[H][O:15][C@:16]1([H:43])[O:17][C@@:18]([C:19]([O:20][H:44])([H:45])[H:46])([H:47])[C@:21]([O:22][H:48])([H:49])[C@@:23]([O:24][H:50])([H:51])[C@:25]1([O:26][H:52])[H:53]