SMIRKS
[H]N(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])[C@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])OC(=O)C([H])([H])[H])O[C@@]1([H])[O:9][C:10]1:[C:11]([H:39]):[C:12]([H:40]):[C:13]([Cl:14]):[C:15]([N+:16](=[O:17])[O-:18]):[C:19]:1[H:41]>>[H][O:9][C:10]1:[C:11]([H:39]):[C:12]([H:40]):[C:13]([Cl:14]):[C:15]([N+:16](=[O:17])[O-:18]):[C:19]:1[H:41]
Derived Operators
EVODEX.1-F476 - Elemental Balance
| C | -16 |
| O | -8 |
| N | -1 |
| H | -23 |
EVODEX.1-M455 - Mass Difference
-357.14239000000003
EVODEX.1-E1290 - Reaction Operator E
[#6](-[#6](-[#6](-[#6](=[#8])-[#7](-[#6@@]1(-[H])-[#6@@](-[#8:9]-[#6:10])(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#6](-[#6](-[H])(-[H])-[H])=[#8])(-[H])-[H])(-[H])-[#6@](-[#8]-[#6](-[#6](-[H])(-[H])-[H])=[#8])(-[H])-[#6@@]-1(-[#8]-[#6](-[#6](-[H])(-[H])-[H])=[#8])-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])(-[H])-[H]>>[#8:9](-[#6:10])-[H]
EVODEX.1-C537 - Reaction Operator C
[H]-[#7](-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H])-[#6@]1(-[H])-[#6@@](-[H])(-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[H])-[#6@](-[H])(-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[H])-[#8]-[#6@@]-1(-[H])-[#8:9]>>[H]-[#8:9]
EVODEX.1-N685 - Reaction Operator N
[H]-[#7](-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[H])-[#6@]1(-[H])-[#6@@](-[H])(-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[H])-[#6@](-[H])(-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[H])-[#8]-[#6@@]-1(-[H])-[#8:9]-[#6:10]>>[H]-[#8:9]-[#6:10]
Source Full Reactions
EVODEX.1-R5236
[C:1]([C:2]([C:3]([C:4](=[O:5])[N:6]([C@@:7]1([H:38])[C@@:8]([O:9][C:10]2:[C:11]([H:39]):[C:12]([H:40]):[C:13]([Cl:14]):[C:15]([N+:16](=[O:17])[O-:18]):[C:19]:2[H:41])([H:42])[O:20][C@@:21]([C:22]([O:23][C:24]([C:25]([H:43])([H:44])[H:45])=[O:26])([H:46])[H:47])([H:48])[C@:27]([O:28][C:29]([C:30]([H:49])([H:50])[H:51])=[O:31])([H:52])[C@@:32]1([O:33][C:34]([C:35]([H:53])([H:54])[H:55])=[O:36])[H:56])[H:57])([H:58])[H:59])([H:60])[H:61])([H:62])([H:63])[H:64].[H][O:37][H:65]>>[C:1]([C:2]([C:3]([C:4](=[O:5])[N:6]([C@@:7]1([H:38])[C@@:8]([O:37][H:65])([H:42])[O:20][C@@:21]([C:22]([O:23][C:24]([C:25]([H:43])([H:44])[H:45])=[O:26])([H:46])[H:47])([H:48])[C@:27]([O:28][C:29]([C:30]([H:49])([H:50])[H:51])=[O:31])([H:52])[C@@:32]1([O:33][C:34]([C:35]([H:53])([H:54])[H:55])=[O:36])[H:56])[H:57])([H:58])[H:59])([H:60])[H:61])([H:62])([H:63])[H:64].[H][O:9][C:10]1:[C:11]([H:39]):[C:12]([H:40]):[C:13]([Cl:14]):[C:15]([N+:16](=[O:17])[O-:18]):[C:19]:1[H:41]