SMIRKS
[H][O:6][C:5]([C:4]([N:2]([C:1]([H:42])([H:43])[H:44])[C:3]([H:34])([H:35])[H:36])([H:40])[H:41])([H:38])[H:39].[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C:14]([C:13](=[C:12]([C:11]2:[C:10]([H:45]):[C:9]([O:8][C:7]([H:64])([H:65])[H:66]):[C:32]([O:33][H:63]):[C:29]([O:30][C:31]([H:60])([H:61])[H:62]):[C:28]:2[H:59])[H:58])[H:57])=[O:15])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]>>[C:1]([N:2]([C:3]([H:34])([H:35])[H:36])[C:4]([C:5]([O:6][C:14]([C:13](=[C:12]([C:11]1:[C:10]([H:45]):[C:9]([O:8][C:7]([H:64])([H:65])[H:66]):[C:32]([O:33][H:63]):[C:29]([O:30][C:31]([H:60])([H:61])[H:62]):[C:28]:1[H:59])[H:58])[H:57])=[O:15])([H:38])[H:39])([H:40])[H:41])([H:42])([H:43])[H:44]
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-R2853
[H][O:6][C:5]([C:4]([N:2]([C:1]([H:42])([H:43])[H:44])[C:3]([H:34])([H:35])[H:36])([H:40])[H:41])([H:38])[H:39].[C:7]([O:8][C:9]1:[C:10]([H:45]):[C:11]([C:12](=[C:13]([C:14](=[O:15])[O:16][C@:17]2([H:46])[O:18][C@@:19]([C:20]([O:21][H:47])([H:48])[H:49])([H:50])[C@:22]([O:23][H:51])([H:52])[C@@:24]([O:25][H:53])([H:54])[C@:26]2([O:27][H:55])[H:56])[H:57])[H:58]):[C:28]([H:59]):[C:29]([O:30][C:31]([H:60])([H:61])[H:62]):[C:32]:1[O:33][H:63])([H:64])([H:65])[H:66]>>[C:1]([N:2]([C:3]([H:34])([H:35])[H:36])[C:4]([C:5]([O:6][C:14]([C:13](=[C:12]([C:11]1:[C:10]([H:45]):[C:9]([O:8][C:7]([H:64])([H:65])[H:66]):[C:32]([O:33][H:63]):[C:29]([O:30][C:31]([H:60])([H:61])[H:62]):[C:28]:1[H:59])[H:58])[H:57])=[O:15])([H:38])[H:39])([H:40])[H:41])([H:42])([H:43])[H:44].[H][O:16][C@:17]1([H:46])[O:18][C@@:19]([C:20]([O:21][H:47])([H:48])[H:49])([H:50])[C@:22]([O:23][H:51])([H:52])[C@@:24]([O:25][H:53])([H:54])[C@:26]1([O:27][H:55])[H:56]