SMIRKS
[H]O[C:6]([C@@:4]([C:2]([C:1]([H:56])([H:57])[H:58])([C:3]([H:48])([H:49])[H:50])[H:55])([N:5]([H:51])[H:52])[H:54])=[O:7]>>[H]OC(=O)[C@]([H])(N([H])[C:6]([C@@:4]([C:2]([C:1]([H:56])([H:57])[H:58])([C:3]([H:48])([H:49])[H:50])[H:55])([N:5]([H:51])[H:52])[H:54])=[O:7])C([H])(C([H])([H])[H])C([H])([H])[H]
Derived Operators
EVODEX.1-F152 - Elemental Balance
| O | 1 |
| C | 5 |
| N | 1 |
| H | 9 |
EVODEX.1-M252 - Mass Difference
99.06847
EVODEX.1-E815 - Reaction Operator E
[#6:42](-[#6@:40])(=[#8:43])-[#8]-[H]>>[#6:42](-[#6@:40])(=[#8:43])-[#7](-[#6@@](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[H]
EVODEX.1-C822 - Reaction Operator C
[H]-[#8]-[#6:42]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:42])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]
EVODEX.1-N1033 - Reaction Operator N
[H]-[#8]-[#6:42](-[#6@:40])=[#8:43]>>[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[#6:42](-[#6@:40])=[#8:43])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H]
EVODEX.1-Em11 - Reaction Operator Em
[H]-[#8]-[#6:42](-[#6:40])=[#8:43]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]
EVODEX.1-Nm11 - Reaction Operator Nm
[H]-[#8]-[#6:42](-[#6:40])=[#8:43]>>[#6]-[#7](-[H])-[#6:42](-[#6:40])=[#8:43]
Source Full Reactions
EVODEX.1-R7729
[C:1]([C:2]([C:3]([H:48])([H:49])[H:50])([C@@:4]([N:5]([H:51])[H:52])([C:6](=[O:7])[O:8][H:53])[H:54])[H:55])([H:56])([H:57])[H:58].[H][N:13]([C@:12]([C:10]([C:9]([H:67])([H:68])[H:69])([C:11]([H:59])([H:60])[H:61])[H:66])([C:14](=[O:15])[O:16][H:64])[H:65])[H:62].[N:17]([C:18]1:[N:19]:[C:20]([H:70]):[N:21]:[C:22]2:[C:23]:1:[N:24]:[C:25]([H:71]):[N:26]:2[C@:27]1([H:72])[O:28][C@@:29]([C:30]([O:31][P:32](=[O:33])([O:34][H:73])[O:35][P:36](=[O:37])([O:38][H:74])[O:39][P:40](=[O:41])([O:42][H:75])[O:43][H:76])([H:77])[H:78])([H:79])[C@:44]([O:45][H:80])([H:81])[C@:46]1([O:47][H:82])[H:83])([H:84])[H:85]>>[C:1]([C:2]([C:3]([H:48])([H:49])[H:50])([C@@:4]([N:5]([H:51])[H:52])([C:6](=[O:7])[N:13]([C@:12]([C:10]([C:9]([H:67])([H:68])[H:69])([C:11]([H:59])([H:60])[H:61])[H:66])([C:14](=[O:15])[O:16][H:64])[H:65])[H:62])[H:54])[H:55])([H:56])([H:57])[H:58].[H][O:39][P:40](=[O:41])([O:42][H:75])[O:43][H:76].[O:8]([P:36]([O:35][P:32]([O:31][C:30]([C@@:29]1([H:79])[O:28][C@:27]([N:26]2:[C:22]3:[N:21]:[C:20]([H:70]):[N:19]:[C:18]([N:17]([H:84])[H:85]):[C:23]:3:[N:24]:[C:25]:2[H:71])([H:72])[C@@:46]([O:47][H:82])([H:83])[C@@:44]1([O:45][H:80])[H:81])([H:77])[H:78])(=[O:33])[O:34][H:73])(=[O:37])[O:38][H:74])[H:53]