SMIRKS
[H]OC(=O)[C@@]1([O:15][C:16]2:[C:17]([H:60]):[C:18]([H:61]):[C:19]([H:62]):[C:20]([H:63]):[C:21]:2[H:64])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:60]):[C:18]([H:61]):[C:19]([H:62]):[C:20]([H:63]):[C:21]:1[H:64]
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-R5256
[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:29])[C@@:6]([C@:7]([O:8][H:30])([C@:9]([O:10][H:31])([C:11]([O:12][H:32])([H:33])[H:34])[H:35])[H:36])([H:37])[O:13][C@:14]([O:15][C:16]2:[C:17]([H:38]):[C:18]([H:39]):[C:19]([H:40]):[C:20]([H:41]):[C:21]:2[H:42])([C:22](=[O:23])[O:24][H:43])[C:25]([H:44])([H:45])[C@@:26]1([O:27][H:46])[H:47])[H:48])([H:49])([H:50])[H:51].[H][O:28][H:52]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:29])[C@@:6]([C@:7]([O:8][H:30])([C@:9]([O:10][H:31])([C:11]([O:12][H:32])([H:33])[H:34])[H:35])[H:36])([H:37])[O:13][C@:14]([C:22](=[O:23])[O:24][H:43])([O:28][H:52])[C:25]([H:44])([H:45])[C@@:26]1([O:27][H:46])[H:47])[H:48])([H:49])([H:50])[H:51].[H][O:15][C:16]1:[C:17]([H:38]):[C:18]([H:39]):[C:19]([H:40]):[C:20]([H:41]):[C:21]:1[H:42]
EVODEX.1-R5253
[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:51])[C@@:6]([C@:7]([O:8][H:52])([C@:9]([O:10][H:53])([C:11]([O:12][H:54])([H:55])[H:56])[H:57])[H:58])([H:59])[O:13][C@:14]([O:15][C:16]2:[C:17]([H:60]):[C:18]([H:61]):[C:19]([H:62]):[C:20]([H:63]):[C:21]:2[H:64])([C:22](=[O:23])[O:24][H:65])[C:25]([H:66])([H:67])[C@@:26]1([O:27][H:68])[H:69])[H:70])([H:71])([H:72])[H:73].[H][O:48][C@:47]1([H:90])[C@:45]([O:46][H:87])([H:88])[C@@:32]([O:33][C@@:34]2([H:75])[C@@:35]([O:36][H:76])([H:77])[C@:37]([O:38][H:78])([H:79])[C@@:39]([O:40][H:80])([H:81])[O:41][C@@:42]2([C:43]([O:44][H:82])([H:83])[H:84])[H:85])([H:86])[O:31][C@@:30]([C:29]([O:28][H:95])([H:93])[H:94])([H:74])[C@@:49]1([O:50][H:91])[H:92]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:51])[C@@:6]([C@:7]([O:8][H:52])([C@:9]([O:10][H:53])([C:11]([O:12][H:54])([H:55])[H:56])[H:57])[H:58])([H:59])[O:13][C@:14]([C:22](=[O:23])[O:24][H:65])([O:48][C@:47]2([H:90])[C@:45]([O:46][H:87])([H:88])[C@@:32]([O:33][C@@:34]3([H:75])[C@@:35]([O:36][H:76])([H:77])[C@:37]([O:38][H:78])([H:79])[C@@:39]([O:40][H:80])([H:81])[O:41][C@@:42]3([C:43]([O:44][H:82])([H:83])[H:84])[H:85])([H:86])[O:31][C@@:30]([C:29]([O:28][H:95])([H:93])[H:94])([H:74])[C@@:49]2([O:50][H:91])[H:92])[C:25]([H:66])([H:67])[C@@:26]1([O:27][H:68])[H:69])[H:70])([H:71])([H:72])[H:73].[H][O:15][C:16]1:[C:17]([H:60]):[C:18]([H:61]):[C:19]([H:62]):[C:20]([H:63]):[C:21]:1[H:64]