SMIRKS
[H]OC(=O)[C@]1([O:15][C:16]2:[C:17]([H:41]):[C:18]([H:42]):[C:19]([N+:20](=[O:21])[O-:22]):[C:23]([H:43]):[C:24]:2[H:44])O[C@@]([H])([C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])O[H])[C@]([H])(N([H])C(=O)C([H])([H])[H])[C@@]([H])(O[H])C1([H])[H]>>[H][O:15][C:16]1:[C:17]([H:41]):[C:18]([H:42]):[C:19]([N+:20](=[O:21])[O-:22]):[C:23]([H:43]):[C:24]:1[H:44]
Derived Operators
EVODEX.1-F410 - Elemental Balance
| O | -8 |
| C | -11 |
| N | -1 |
| H | -17 |
EVODEX.1-M400 - Mass Difference
-291.09541
EVODEX.1-E1217 - Reaction Operator E
[#6](-[#6](=[#8])-[#7](-[#6@@]1(-[H])-[#6@@](-[#6@](-[#8]-[H])(-[#6@](-[#8]-[H])(-[#6](-[#8]-[H])(-[H])-[H])-[H])-[H])(-[H])-[#8]-[#6@@](-[#8:15]-[#6:16])(-[#6](=[#8])-[#8]-[H])-[#6](-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H])-[H])(-[H])(-[H])-[H]>>[#8:15](-[#6:16])-[H]
EVODEX.1-C531 - Reaction Operator C
[H]-[#8]-[#6](=[#8])-[#6@]1(-[#8:15])-[#8]-[#6@@](-[H])(-[#6@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#8]-[H])-[#6](-[H])(-[H])-[#8]-[H])-[#6@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[H])-[#6]-1(-[H])-[H]>>[H]-[#8:15]
EVODEX.1-N675 - Reaction Operator N
[H]-[#8]-[#6](=[#8])-[#6@]1(-[#8:15]-[#6@@:16])-[#8]-[#6@@](-[H])(-[#6@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#8]-[H])-[#6](-[H])(-[H])-[#8]-[H])-[#6@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[H])-[#6]-1(-[H])-[H]>>[H]-[#8:15]-[#6@@:16]
Source Full Reactions
EVODEX.1-R5251
[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:54])[C@@:6]([C@:7]([O:8][H:55])([C@:9]([O:10][H:56])([C:11]([O:12][H:57])([H:58])[H:59])[H:60])[H:61])([H:62])[O:13][C@:14]([O:15][C:16]2:[C:17]([H:63]):[C:18]([H:64]):[C:19]([N+:20](=[O:21])[O-:22]):[C:23]([H:65]):[C:24]:2[H:66])([C:25](=[O:26])[O:27][H:67])[C:28]([H:68])([H:69])[C@@:29]1([O:30][H:70])[H:71])[H:72])([H:73])([H:74])[H:75].[H][O:51][C@:50]1([H:92])[C@:48]([O:49][H:89])([H:90])[C@@:35]([O:36][C@@:37]2([H:77])[C@@:38]([O:39][H:78])([H:79])[C@:40]([O:41][H:80])([H:81])[C@@:42]([O:43][H:82])([H:83])[O:44][C@@:45]2([C:46]([O:47][H:84])([H:85])[H:86])[H:87])([H:88])[O:34][C@@:33]([C:32]([O:31][H:97])([H:95])[H:96])([H:76])[C@@:52]1([O:53][H:93])[H:94]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:54])[C@@:6]([C@:7]([O:8][H:55])([C@:9]([O:10][H:56])([C:11]([O:12][H:57])([H:58])[H:59])[H:60])[H:61])([H:62])[O:13][C@:14]([C:25](=[O:26])[O:27][H:67])([O:51][C@:50]2([H:92])[C@:48]([O:49][H:89])([H:90])[C@@:35]([O:36][C@@:37]3([H:77])[C@@:38]([O:39][H:78])([H:79])[C@:40]([O:41][H:80])([H:81])[C@@:42]([O:43][H:82])([H:83])[O:44][C@@:45]3([C:46]([O:47][H:84])([H:85])[H:86])[H:87])([H:88])[O:34][C@@:33]([C:32]([O:31][H:97])([H:95])[H:96])([H:76])[C@@:52]2([O:53][H:93])[H:94])[C:28]([H:68])([H:69])[C@@:29]1([O:30][H:70])[H:71])[H:72])([H:73])([H:74])[H:75].[H][O:15][C:16]1:[C:17]([H:63]):[C:18]([H:64]):[C:19]([N+:20](=[O:21])[O-:22]):[C:23]([H:65]):[C:24]:1[H:66]
EVODEX.1-R5250
[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:32])[C@@:6]([C@:7]([O:8][H:33])([C@:9]([O:10][H:34])([C:11]([O:12][H:35])([H:36])[H:37])[H:38])[H:39])([H:40])[O:13][C@@:14]([O:15][C:16]2:[C:17]([H:41]):[C:18]([H:42]):[C:19]([N+:20](=[O:21])[O-:22]):[C:23]([H:43]):[C:24]:2[H:44])([C:25](=[O:26])[O:27][H:45])[C:28]([H:46])([H:47])[C@@:29]1([O:30][H:48])[H:49])[H:50])([H:51])([H:52])[H:53].[H][O:31][H:54]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:32])[C@@:6]([C@:7]([O:8][H:33])([C@:9]([O:10][H:34])([C:11]([O:12][H:35])([H:36])[H:37])[H:38])[H:39])([H:40])[O:13][C@@:14]([C:25](=[O:26])[O:27][H:45])([O:31][H:54])[C:28]([H:46])([H:47])[C@@:29]1([O:30][H:48])[H:49])[H:50])([H:51])([H:52])[H:53].[H][O:15][C:16]1:[C:17]([H:41]):[C:18]([H:42]):[C:19]([N+:20](=[O:21])[O-:22]):[C:23]([H:43]):[C:24]:1[H:44]